Datasets:

SZBL-IDEA
/

MD

ArXiv:

bgalang commited on May 9, 2025

Commit

54b9593

verified ·

1 Parent(s): 93458ce

Upload folder using huggingface_hub

Browse files

This view is limited to 50 files because it contains too many changes. See raw diff

Files changed (50) hide show

.gitattributes +50 -0
1q83_ligand_native_290/MCpath1.xyz +69 -0
1q83_ligand_native_290/MCpath10.xyz +119 -0
1q83_ligand_native_290/MCpath11.xyz +75 -0
1q83_ligand_native_290/MCpath12.xyz +136 -0
1q83_ligand_native_290/MCpath13.xyz +107 -0
1q83_ligand_native_290/MCpath14.xyz +82 -0
1q83_ligand_native_290/MCpath15.xyz +174 -0
1q83_ligand_native_290/MCpath16.xyz +84 -0
1q83_ligand_native_290/MCpath17.xyz +66 -0
1q83_ligand_native_290/MCpath18.xyz +79 -0
1q83_ligand_native_290/MCpath19.xyz +90 -0
1q83_ligand_native_290/MCpath2.xyz +267 -0
1q83_ligand_native_290/MCpath20.xyz +86 -0
1q83_ligand_native_290/MCpath21.xyz +82 -0
1q83_ligand_native_290/MCpath22.xyz +146 -0
1q83_ligand_native_290/MCpath23.xyz +121 -0
1q83_ligand_native_290/MCpath24.xyz +99 -0
1q83_ligand_native_290/MCpath25.xyz +57 -0
1q83_ligand_native_290/MCpath26.xyz +119 -0
1q83_ligand_native_290/MCpath27.xyz +66 -0
1q83_ligand_native_290/MCpath28.xyz +107 -0
1q83_ligand_native_290/MCpath29.xyz +66 -0
1q83_ligand_native_290/MCpath3.xyz +68 -0
1q83_ligand_native_290/MCpath30.xyz +59 -0
1q83_ligand_native_290/MCpath31.xyz +92 -0
1q83_ligand_native_290/MCpath32.xyz +73 -0
1q83_ligand_native_290/MCpath33.xyz +75 -0
1q83_ligand_native_290/MCpath34.xyz +94 -0
1q83_ligand_native_290/MCpath35.xyz +106 -0
1q83_ligand_native_290/MCpath36.xyz +79 -0
1q83_ligand_native_290/MCpath37.xyz +87 -0
1q83_ligand_native_290/MCpath38.xyz +92 -0
1q83_ligand_native_290/MCpath39.xyz +75 -0
1q83_ligand_native_290/MCpath4.xyz +99 -0
1q83_ligand_native_290/MCpath40.xyz +81 -0
1q83_ligand_native_290/MCpath41.xyz +72 -0
1q83_ligand_native_290/MCpath42.xyz +118 -0
1q83_ligand_native_290/MCpath43.xyz +106 -0
1q83_ligand_native_290/MCpath44.xyz +49 -0
1q83_ligand_native_290/MCpath45.xyz +69 -0
1q83_ligand_native_290/MCpath46.xyz +76 -0
1q83_ligand_native_290/MCpath47.xyz +122 -0
1q83_ligand_native_290/MCpath48.xyz +126 -0
1q83_ligand_native_290/MCpath49.xyz +73 -0
1q83_ligand_native_290/MCpath5.xyz +110 -0
1q83_ligand_native_290/MCpath50.xyz +95 -0
1q83_ligand_native_290/MCpath6.xyz +117 -0
1q83_ligand_native_290/MCpath7.xyz +52 -0
1q83_ligand_native_290/MCpath8.xyz +91 -0

.gitattributes CHANGED Viewed

@@ -1482,3 +1482,53 @@
 1ohr_ligand_native_785/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
 1ohr_ligand_native_785/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
 1ohr_ligand_native_785/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text

 1ohr_ligand_native_785/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
 1ohr_ligand_native_785/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
 1ohr_ligand_native_785/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig1.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig10.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig11.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig12.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig13.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig14.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig15.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig16.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig18.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig19.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig2.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig20.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig21.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig22.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig23.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig24.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig26.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig27.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig28.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig29.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig3.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig30.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig31.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig32.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig33.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig35.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig36.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig37.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig38.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig39.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig4.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig40.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig41.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig42.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig43.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig44.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig45.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig46.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig47.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig48.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig49.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig5.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig50.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig6.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
+1q83_ligand_native_290/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text

1q83_ligand_native_290/MCpath1.xyz ADDED Viewed

	@@ -0,0 +1,69 @@

+67
+67
+S   55.8028 33.4693 61.1272
+S   55.7607 33.5104 61.0770
+S   55.7339 33.5057 61.0364
+S   55.7529 33.4748 61.0132
+S   55.8083 33.4083 60.9390
+S   55.8243 33.3442 60.8434
+S   55.7529 33.3214 60.7679
+S   55.7105 33.3241 60.7225
+S   55.7373 33.3201 60.7302
+S   55.7138 33.3131 60.7719
+S   55.6337 33.3540 60.8690
+S   55.6170 33.4605 60.9042
+S   55.6023 33.6030 60.8584
+S   55.6103 33.6957 60.8425
+S   55.6380 33.7741 60.8410
+S   55.6646 33.8172 60.8141
+S   55.6798 33.7726 60.7552
+S   55.6497 33.6533 60.6209
+S   55.5329 33.6195 60.4476
+S   55.4330 33.5629 60.3047
+S   55.4154 33.4987 60.2839
+S   55.4369 33.4555 60.3648
+S   55.5220 33.4158 60.4631
+S   55.6077 33.3612 60.5763
+S   55.5942 33.3606 60.6379
+S   55.6690 33.4621 60.6671
+S   55.7220 33.5337 60.6862
+S   55.6767 33.4987 60.6721
+S   55.6747 33.3992 60.6678
+S   55.6757 33.3133 60.6428
+S   55.6461 33.2357 60.5196
+S   55.5328 33.1056 60.3829
+S   55.4643 32.8557 60.3857
+S   55.4703 32.4921 60.4334
+S   55.4934 32.0716 60.4946
+S   55.5999 31.8401 60.6344
+S   55.7534 31.8044 60.6733
+S   55.8087 31.8608 60.6928
+S   55.8679 31.9102 60.6935
+S   55.9213 31.9021 60.6961
+S   55.9057 31.7769 60.6930
+S   55.8802 31.6302 60.6666
+S   55.8666 31.4536 60.6764
+S   55.8200 31.2412 60.6727
+S   55.7778 31.0767 60.6232
+S   55.6958 31.0333 60.5641
+S   55.6280 31.0710 60.6576
+S   55.6461 31.1222 60.7131
+S   55.6395 31.1006 60.7211
+S   55.7042 31.0723 60.6787
+S   55.7420 31.0235 60.5722
+S   55.7971 31.0080 60.5696
+S   55.7493 31.0073 60.6178
+S   55.7755 30.9846 60.6570
+S   55.7731 30.9189 60.6767
+S   55.7864 30.8027 60.7076
+S   55.8356 30.7548 60.7678
+S   55.7888 30.7778 60.7304
+S   55.8045 30.7793 60.6180
+S   55.8117 30.8469 60.5857
+S   55.7904 30.8969 60.5306
+S   55.7965 30.8272 60.4941
+S   55.7926 30.6528 60.4772
+S   55.6771 30.4633 60.4658
+S   55.6812 30.3601 60.5267
+S   55.7249 30.3089 60.6598
+S   55.7052 30.2039 60.7873

1q83_ligand_native_290/MCpath10.xyz ADDED Viewed

	@@ -0,0 +1,119 @@

+117
+117
+S   55.8997 33.4982 61.1956
+S   55.8244 33.4727 61.1448
+S   55.7827 33.5117 61.1350
+S   55.7575 33.5811 61.1167
+S   55.7975 33.6366 61.1312
+S   55.8328 33.6792 61.1910
+S   55.8286 33.7212 61.2428
+S   55.8415 33.6863 61.3032
+S   55.7546 33.6546 61.3620
+S   55.6272 33.6109 61.3270
+S   55.5032 33.5575 61.2609
+S   55.4726 33.5055 61.2388
+S   55.4590 33.4404 61.1628
+S   55.4074 33.3722 61.0700
+S   55.4498 33.3113 61.0253
+S   55.5607 33.2923 61.0174
+S   55.5755 33.2835 61.0413
+S   55.5742 33.3313 61.0692
+S   55.5799 33.3151 61.1577
+S   55.6106 33.3573 61.2075
+S   55.6171 33.3597 61.1382
+S   55.6444 33.3268 61.0495
+S   55.7292 33.3757 61.0398
+S   55.8145 33.4693 61.1795
+S   55.7950 33.5450 61.3392
+S   55.7517 33.5639 61.4985
+S   55.7300 33.5050 61.6355
+S   55.6676 33.4640 61.7386
+S   55.6037 33.4983 61.8518
+S   55.6548 33.5651 61.9099
+S   55.6427 33.5793 61.8637
+S   55.5906 33.5406 61.7592
+S   55.5126 33.5452 61.6863
+S   55.4675 33.4841 61.6043
+S   55.5125 33.3979 61.6043
+S   55.6114 33.3844 61.5801
+S   55.6078 33.4049 61.5099
+S   55.6219 33.4159 61.4317
+S   55.6126 33.4597 61.3420
+S   55.5351 33.5422 61.3086
+S   55.5123 33.6049 61.2754
+S   55.4606 33.7265 61.2551
+S   55.4669 33.8271 61.1658
+S   55.4539 33.9103 61.0532
+S   55.4203 33.8968 61.0340
+S   55.4496 33.8638 61.0617
+S   55.4046 33.8195 61.1647
+S   55.3905 33.7336 61.3510
+S   55.3174 33.6554 61.5236
+S   55.3538 33.5832 61.6063
+S   55.3645 33.4741 61.5938
+S   55.4122 33.3306 61.5754
+S   55.4796 33.2738 61.5940
+S   55.4520 33.2914 61.6417
+S   55.4186 33.3698 61.6310
+S   55.3877 33.4198 61.5253
+S   55.4923 33.4362 61.3741
+S   55.6240 33.4467 61.3132
+S   55.6864 33.4824 61.3104
+S   55.6821 33.5699 61.3107
+S   55.6740 33.5789 61.3101
+S   55.6739 33.5125 61.2765
+S   55.6518 33.4466 61.2787
+S   55.6722 33.4240 61.3358
+S   55.7172 33.4446 61.3506
+S   55.6376 33.4930 61.3676
+S   55.5294 33.4867 61.4610
+S   55.4690 33.5472 61.5303
+S   55.5167 33.5560 61.5707
+S   55.4861 33.5533 61.5461
+S   55.3582 33.5480 61.5723
+S   55.2009 33.5147 61.5884
+S   55.2006 33.4726 61.5959
+S   55.2276 33.3516 61.5557
+S   55.3448 33.1697 61.4829
+S   55.3887 32.7251 61.4094
+S   55.2604 32.0581 61.3030
+S   55.2904 31.5327 61.2603
+S   55.4480 31.1733 61.3425
+S   55.4652 31.0991 61.3062
+S   55.4567 31.1332 61.1260
+S   55.5874 31.2202 60.9353
+S   55.6729 31.2333 60.8718
+S   55.7467 31.1971 60.8299
+S   55.7604 31.2075 60.8379
+S   55.7363 31.2821 60.9260
+S   55.7199 31.2852 60.8988
+S   55.6963 31.2709 60.7752
+S   55.6820 31.2653 60.6308
+S   55.7469 31.2443 60.4688
+S   55.8269 31.2436 60.4299
+S   55.8092 31.2665 60.4167
+S   55.7211 31.2485 60.4657
+S   55.7199 31.2361 60.4488
+S   55.6733 31.2036 60.4034
+S   55.5848 31.2036 60.4836
+S   55.5323 31.1959 60.5652
+S   55.4912 31.1607 60.6048
+S   55.4507 31.0944 60.6289
+S   55.4490 30.9722 60.6786
+S   55.4191 30.8026 60.7594
+S   55.4263 30.7194 60.8379
+S   55.4049 30.6904 60.9451
+S   55.4335 30.7104 61.0061
+S   55.5124 30.7544 61.0197
+S   55.5575 30.7503 61.0253
+S   55.5823 30.7681 61.0995
+S   55.6392 30.6956 61.2415
+S   55.6680 30.5690 61.3414
+S   55.6256 30.4568 61.3703
+S   55.5980 30.4059 61.3809
+S   55.5232 30.4484 61.3959
+S   55.4675 30.4932 61.4432
+S   55.4475 30.4950 61.5334
+S   55.3996 30.4642 61.6772
+S   55.4300 30.4053 61.8885
+S   55.4270 30.3428 61.9978

1q83_ligand_native_290/MCpath11.xyz ADDED Viewed

	@@ -0,0 +1,75 @@

+73
+73
+S   55.8311 33.5869 61.0472
+S   55.7882 33.6190 61.0232
+S   55.7235 33.7037 61.0108
+S   55.6556 33.7933 61.0208
+S   55.5790 33.8038 61.0226
+S   55.4945 33.7449 61.0719
+S   55.5356 33.6778 61.1208
+S   55.6053 33.6813 61.1610
+S   55.7107 33.6667 61.1818
+S   55.7970 33.6256 61.2663
+S   55.8877 33.5992 61.3250
+S   55.9174 33.5791 61.3608
+S   55.9157 33.5652 61.3654
+S   55.9549 33.4882 61.3387
+S   56.0037 33.4577 61.3355
+S   55.9886 33.4762 61.2775
+S   55.9646 33.5158 61.2197
+S   56.0012 33.5297 61.1370
+S   56.0568 33.5737 61.0940
+S   56.1658 33.5726 61.1209
+S   56.1504 33.5360 61.1397
+S   56.0150 33.5205 61.2123
+S   56.0733 33.5004 61.3473
+S   56.1429 33.5334 61.3869
+S   56.1333 33.5546 61.3673
+S   56.1712 33.6431 61.3339
+S   56.2324 33.6998 61.2898
+S   56.2556 33.6678 61.2472
+S   56.3288 33.5912 61.2770
+S   56.3559 33.5460 61.2730
+S   56.3763 33.5241 61.2716
+S   56.4645 33.4960 61.2295
+S   56.4502 33.4335 61.2436
+S   56.3423 33.4098 61.3392
+S   56.3226 33.4498 61.4805
+S   56.3603 33.5207 61.5534
+S   56.3421 33.5779 61.4967
+S   56.3466 33.5548 61.4078
+S   56.4443 33.4733 61.4070
+S   56.5034 33.3880 61.4595
+S   56.4846 33.4082 61.4641
+S   56.4135 33.5045 61.4325
+S   56.3716 33.5303 61.4871
+S   56.3204 33.5170 61.5007
+S   56.3597 33.4462 61.5266
+S   56.4398 33.3789 61.5041
+S   56.4989 33.3303 61.4807
+S   56.5048 33.2738 61.5308
+S   56.4370 33.2587 61.5689
+S   56.4671 33.2297 61.6675
+S   56.5035 33.2834 61.6968
+S   56.4988 33.3965 61.6656
+S   56.5547 33.5229 61.6143
+S   56.5357 33.6029 61.4855
+S   56.5336 33.6660 61.3838
+S   56.6004 33.7038 61.3352
+S   56.5455 33.7630 61.3013
+S   56.5141 33.7646 61.3361
+S   56.5343 33.7822 61.4598
+S   56.5192 33.7417 61.5372
+S   56.4142 33.6833 61.6043
+S   56.4224 33.6168 61.6637
+S   56.4230 33.5698 61.7333
+S   56.4818 33.5054 61.7719
+S   56.5278 33.4502 61.8027
+S   56.4643 33.4473 61.8495
+S   56.3888 33.4366 61.8502
+S   56.3003 33.4161 61.8286
+S   56.3465 33.3646 61.7872
+S   56.4200 33.2480 61.7290
+S   56.4712 33.0731 61.6352
+S   56.5202 32.6278 61.5277
+S   56.4540 32.0164 61.4170

1q83_ligand_native_290/MCpath12.xyz ADDED Viewed

	@@ -0,0 +1,136 @@

+134
+134
+S   55.7494 33.5266 61.1142
+S   55.7456 33.5602 61.1100
+S   55.7583 33.6057 61.0562
+S   55.8130 33.6592 61.0290
+S   55.7923 33.6960 61.0389
+S   55.7285 33.6678 61.0245
+S   55.7362 33.5694 61.0231
+S   55.6563 33.4537 61.0469
+S   55.6384 33.4074 61.0787
+S   55.6627 33.4063 61.1103
+S   55.6428 33.4679 61.1308
+S   55.5397 33.5710 61.1498
+S   55.5388 33.6526 61.1234
+S   55.5770 33.7132 61.1344
+S   55.5667 33.7005 61.1511
+S   55.5977 33.6769 61.1415
+S   55.6747 33.6375 61.2134
+S   55.7041 33.5806 61.2843
+S   55.7536 33.5490 61.3136
+S   55.7481 33.5449 61.2706
+S   55.6689 33.5675 61.2482
+S   55.4901 33.5356 61.2231
+S   55.4243 33.5148 61.2756
+S   55.3910 33.4787 61.3491
+S   55.3684 33.5154 61.3545
+S   55.4400 33.6360 61.2979
+S   55.4966 33.7145 61.2477
+S   55.4797 33.6980 61.2856
+S   55.5632 33.6642 61.3238
+S   55.6187 33.6064 61.2832
+S   55.5735 33.5159 61.2547
+S   55.5844 33.4705 61.3049
+S   55.5723 33.4313 61.3674
+S   55.5516 33.4115 61.4343
+S   55.5082 33.3886 61.4834
+S   55.4651 33.3900 61.5950
+S   55.4218 33.3677 61.6362
+S   55.3669 33.3423 61.6794
+S   55.3375 33.3248 61.7599
+S   55.3378 33.2726 61.8901
+S   55.2976 33.2456 61.9618
+S   55.2951 33.2806 61.9669
+S   55.2561 33.3630 61.9560
+S   55.2336 33.4216 61.9328
+S   55.2456 33.4182 61.8774
+S   55.3091 33.4223 61.8968
+S   55.3487 33.4431 61.8766
+S   55.3823 33.4204 61.7661
+S   55.3815 33.3991 61.6021
+S   55.3590 33.3563 61.4217
+S   55.3968 33.3442 61.3258
+S   55.4092 33.3323 61.2794
+S   55.4604 33.3519 61.2357
+S   55.3991 33.3601 61.2380
+S   55.3351 33.3728 61.2467
+S   55.2937 33.3502 61.2514
+S   55.3754 33.3885 61.2189
+S   55.3925 33.3906 61.0811
+S   55.4616 33.3441 60.9845
+S   55.5335 33.2867 60.8555
+S   55.5568 33.2813 60.5972
+S   55.5197 33.3661 60.2940
+S   55.5171 33.3823 59.9474
+S   55.4963 33.4325 59.6676
+S   55.3803 33.4933 59.4585
+S   55.2875 33.5194 59.2951
+S   55.1778 33.5053 59.3016
+S   55.1208 33.4697 59.3399
+S   55.1541 33.4482 59.3153
+S   55.2189 33.4122 59.3844
+S   55.2868 33.4239 59.5326
+S   55.3029 33.3538 59.6787
+S   55.2492 33.2664 59.8160
+S   55.2535 33.2612 59.8932
+S   55.3481 33.2588 59.8779
+S   55.3308 33.2618 59.8896
+S   55.3391 33.3140 59.8001
+S   55.3766 33.3243 59.6492
+S   55.4879 33.2614 59.5240
+S   55.5033 33.2483 59.4965
+S   55.5337 33.2326 59.4178
+S   55.6357 33.2385 59.3480
+S   55.7578 33.2442 59.3424
+S   55.7794 33.3042 59.3385
+S   55.7592 33.3492 59.4099
+S   55.6808 33.4283 59.4393
+S   55.6463 33.5200 59.4793
+S   55.6914 33.5364 59.5784
+S   55.6994 33.5991 59.6157
+S   55.6844 33.6539 59.6383
+S   55.7167 33.7540 59.6338
+S   55.7452 33.8536 59.6331
+S   55.7984 33.9373 59.7006
+S   55.8742 33.9082 59.7222
+S   55.7587 33.8226 59.6751
+S   55.5759 33.7502 59.6354
+S   55.4893 33.7275 59.6435
+S   55.3928 33.7234 59.6391
+S   55.2893 33.7363 59.6335
+S   55.1928 33.7458 59.5726
+S   55.0480 33.6762 59.4731
+S   55.0100 33.5817 59.4595
+S   55.0142 33.4491 59.4611
+S   55.0259 33.3380 59.4996
+S   55.1234 33.2688 59.4876
+S   55.2438 33.1747 59.4508
+S   55.3782 32.8425 59.4736
+S   55.4998 32.3319 59.5788
+S   55.5706 31.8286 59.6635
+S   55.7224 31.4468 59.7672
+S   55.8083 31.1551 59.9973
+S   55.8056 31.0635 60.2147
+S   55.8181 31.1312 60.3082
+S   55.8206 31.3021 60.4246
+S   55.7072 31.4020 60.5459
+S   55.5479 31.4058 60.6422
+S   55.4131 31.3675 60.7036
+S   55.3234 31.3018 60.7207
+S   55.3101 31.2110 60.7130
+S   55.2919 31.1300 60.7935
+S   55.3743 31.0734 60.8190
+S   55.4843 31.0210 60.7926
+S   55.5044 30.9985 60.7529
+S   55.4570 31.0275 60.7694
+S   55.4421 31.0566 60.7567
+S   55.4063 31.0259 60.6831
+S   55.4369 30.9553 60.6125
+S   55.5222 30.8636 60.6323
+S   55.5720 30.7668 60.6617
+S   55.6367 30.5959 60.7729
+S   55.6895 30.5097 60.8644
+S   55.6591 30.4024 60.8818
+S   55.6975 30.3000 60.8727
+S   55.7975 30.2220 60.8417

1q83_ligand_native_290/MCpath13.xyz ADDED Viewed

	@@ -0,0 +1,107 @@

+105
+105
+S   55.8946 33.4889 61.0129
+S   55.7797 33.5044 61.0352
+S   55.6596 33.5599 61.0902
+S   55.6163 33.5927 61.0737
+S   55.6129 33.6250 61.0413
+S   55.6558 33.6099 60.9939
+S   55.6914 33.6122 60.9414
+S   55.7825 33.6096 60.9027
+S   55.9203 33.6332 60.8582
+S   55.9741 33.6245 60.7671
+S   55.9115 33.6316 60.7011
+S   55.8609 33.5969 60.6413
+S   55.7716 33.5538 60.6229
+S   55.6832 33.4796 60.5754
+S   55.5421 33.4007 60.5030
+S   55.4465 33.3959 60.4935
+S   55.4046 33.4023 60.4641
+S   55.3183 33.3801 60.4820
+S   55.2850 33.3211 60.5576
+S   55.3569 33.3124 60.5885
+S   55.4868 33.3640 60.6000
+S   55.4908 33.4601 60.5568
+S   55.4965 33.4901 60.6049
+S   55.5424 33.5025 60.6308
+S   55.6583 33.5740 60.5565
+S   55.7568 33.7061 60.5232
+S   55.7265 33.7519 60.5436
+S   55.6769 33.6700 60.5805
+S   55.6045 33.6346 60.6278
+S   55.6266 33.5972 60.6181
+S   55.6266 33.5823 60.6259
+S   55.5941 33.5993 60.6050
+S   55.5391 33.6167 60.5092
+S   55.5585 33.6394 60.4357
+S   55.5441 33.6331 60.4649
+S   55.5458 33.5844 60.5263
+S   55.6257 33.5231 60.5571
+S   55.6929 33.4153 60.6186
+S   55.6936 33.3337 60.5998
+S   55.6877 33.2834 60.5338
+S   55.7331 33.2571 60.5314
+S   55.6015 33.2502 60.4858
+S   55.5487 33.2624 60.3948
+S   55.5468 33.3221 60.4307
+S   55.4731 33.3223 60.5074
+S   55.4339 33.3704 60.5933
+S   55.4668 33.4516 60.5872
+S   55.5318 33.6027 60.5100
+S   55.5643 33.7681 60.5071
+S   55.5744 33.8619 60.5219
+S   55.5167 33.8534 60.4499
+S   55.4356 33.8435 60.4359
+S   55.3075 33.8667 60.3492
+S   55.1996 33.8209 60.2677
+S   55.1430 33.7419 60.3102
+S   55.2008 33.7004 60.3621
+S   55.3366 33.5920 60.4122
+S   55.4423 33.4921 60.4635
+S   55.4379 33.3706 60.5812
+S   55.3498 33.2301 60.6128
+S   55.3351 33.1112 60.6648
+S   55.3428 32.8256 60.7054
+S   55.3972 32.4286 60.7256
+S   55.5051 32.0494 60.6773
+S   55.5356 31.7647 60.6356
+S   55.6299 31.5335 60.6365
+S   55.6534 31.3043 60.7238
+S   55.6144 31.1099 60.7579
+S   55.6523 31.1914 60.8427
+S   55.6857 31.3243 60.9398
+S   55.6722 31.3920 61.0296
+S   55.6941 31.3615 61.2067
+S   55.7455 31.2867 61.2764
+S   55.7708 31.2134 61.3486
+S   55.8125 31.2291 61.3996
+S   55.7410 31.2297 61.3562
+S   55.7125 31.1912 61.2998
+S   55.8073 31.1284 61.2844
+S   55.8576 31.1097 61.2908
+S   55.8133 31.0796 61.2754
+S   55.8066 31.1834 61.3299
+S   55.7648 31.2649 61.4243
+S   55.7529 31.2883 61.4596
+S   55.6460 31.4062 61.4347
+S   55.5218 31.5360 61.4020
+S   55.4308 31.6548 61.4614
+S   55.3485 31.7397 61.5493
+S   55.3572 31.7981 61.5575
+S   55.3743 31.7996 61.5405
+S   55.3449 31.7285 61.4840
+S   55.3706 31.6550 61.4229
+S   55.3960 31.6059 61.3991
+S   55.3573 31.5589 61.4300
+S   55.3381 31.4519 61.4757
+S   55.3525 31.3578 61.5150
+S   55.3997 31.3400 61.6030
+S   55.4076 31.3233 61.6997
+S   55.3969 31.2642 61.7263
+S   55.3201 31.2231 61.7092
+S   55.2633 31.1011 61.5948
+S   55.3246 30.9484 61.5395
+S   55.4305 30.7730 61.4965
+S   55.5056 30.5469 61.4808
+S   55.5126 30.3086 61.4310
+S   55.5104 30.0601 61.3187

1q83_ligand_native_290/MCpath14.xyz ADDED Viewed

	@@ -0,0 +1,82 @@

+80
+80
+S   55.7596 33.5373 61.0607
+S   55.7343 33.4924 61.0367
+S   55.7215 33.4324 61.0330
+S   55.6662 33.4053 61.0476
+S   55.6419 33.3915 61.0737
+S   55.6064 33.4446 61.0648
+S   55.6545 33.4743 60.9955
+S   55.6552 33.5042 60.8953
+S   55.6624 33.4785 60.8458
+S   55.6640 33.5072 60.8575
+S   55.6811 33.5569 60.8760
+S   55.6684 33.6408 60.7961
+S   55.6266 33.7508 60.6943
+S   55.5960 33.8684 60.5919
+S   55.5434 33.9090 60.5226
+S   55.3891 33.8957 60.4477
+S   55.2815 33.8597 60.3636
+S   55.2677 33.8164 60.3414
+S   55.2734 33.7632 60.4106
+S   55.2506 33.7016 60.4855
+S   55.2749 33.7167 60.5061
+S   55.3318 33.6749 60.4561
+S   55.4181 33.6074 60.4412
+S   55.5285 33.5555 60.4556
+S   55.5702 33.4946 60.5307
+S   55.6160 33.5053 60.6472
+S   55.6416 33.5559 60.7380
+S   55.6170 33.6186 60.8228
+S   55.5748 33.6174 60.7826
+S   55.6213 33.6393 60.6567
+S   55.6360 33.6334 60.5854
+S   55.5689 33.6195 60.5216
+S   55.4955 33.5629 60.4463
+S   55.5167 33.5627 60.4032
+S   55.6479 33.4540 60.3655
+S   55.7138 33.2717 60.3862
+S   55.7195 33.0660 60.3830
+S   55.7041 32.7569 60.3501
+S   55.7110 32.4507 60.3109
+S   55.7361 32.1261 60.2889
+S   55.6929 31.9091 60.3243
+S   55.6155 31.8571 60.3053
+S   55.5562 31.8867 60.2512
+S   55.5051 31.9116 60.2431
+S   55.4817 32.0452 60.2559
+S   55.4483 32.1580 60.3057
+S   55.4174 32.1957 60.3900
+S   55.4225 32.2435 60.4243
+S   55.4596 32.2514 60.4891
+S   55.4390 32.2374 60.5006
+S   55.4157 32.1889 60.4674
+S   55.3748 32.1733 60.4819
+S   55.3497 32.1366 60.6107
+S   55.4250 32.1330 60.7960
+S   55.5246 32.0005 60.8944
+S   55.5880 31.8449 60.9215
+S   55.6764 31.6922 60.9613
+S   55.7299 31.5158 61.0328
+S   55.7244 31.4154 61.2174
+S   55.6930 31.3870 61.4936
+S   55.6131 31.3407 61.6835
+S   55.5384 31.2262 61.8142
+S   55.5040 31.1684 61.8019
+S   55.5069 31.1602 61.6901
+S   55.5094 31.1523 61.6150
+S   55.3849 31.1790 61.5995
+S   55.2999 31.2078 61.6400
+S   55.1819 31.1603 61.6437
+S   55.1807 31.1323 61.6578
+S   55.2698 31.1031 61.6641
+S   55.3123 31.0571 61.5799
+S   55.3608 31.0117 61.4212
+S   55.4384 30.9763 61.2459
+S   55.4953 30.9172 61.1942
+S   55.4804 30.9381 61.1820
+S   55.5343 30.8942 61.1963
+S   55.6445 30.7939 61.2040
+S   55.7514 30.6144 61.2308
+S   55.7652 30.3963 61.2688
+S   55.7915 30.2624 61.3257

1q83_ligand_native_290/MCpath15.xyz ADDED Viewed

	@@ -0,0 +1,174 @@

+172
+172
+S   55.7457 33.7441 60.9202
+S   55.7387 33.7311 60.9907
+S   55.7014 33.6956 61.0597
+S   55.7398 33.6252 61.1318
+S   55.7374 33.5642 61.1590
+S   55.7151 33.5665 61.1323
+S   55.7186 33.5569 61.0614
+S   55.6853 33.5504 61.0111
+S   55.6389 33.5890 60.9851
+S   55.6416 33.5868 60.9533
+S   55.5966 33.5339 60.8630
+S   55.5424 33.4931 60.8341
+S   55.5542 33.4468 60.8254
+S   55.5685 33.3471 60.8470
+S   55.5836 33.3038 60.8251
+S   55.5213 33.3190 60.7694
+S   55.4470 33.3266 60.6854
+S   55.3795 33.2902 60.6433
+S   55.3085 33.3048 60.6429
+S   55.3432 33.2728 60.5620
+S   55.3223 33.2783 60.4818
+S   55.3903 33.3185 60.3633
+S   55.4114 33.4253 60.2963
+S   55.4383 33.5300 60.2880
+S   55.5032 33.5390 60.2334
+S   55.4873 33.5546 60.1529
+S   55.4142 33.5742 60.1046
+S   55.4974 33.5856 60.1237
+S   55.5561 33.6015 60.1986
+S   55.6078 33.5824 60.3000
+S   55.6966 33.5929 60.4577
+S   55.6630 33.5979 60.6032
+S   55.5335 33.6298 60.6717
+S   55.4789 33.6125 60.6760
+S   55.4833 33.5780 60.6553
+S   55.5894 33.5176 60.6223
+S   55.7269 33.4722 60.6012
+S   55.7467 33.4615 60.6405
+S   55.7464 33.4863 60.7152
+S   55.7529 33.5314 60.7558
+S   55.6752 33.5857 60.7508
+S   55.6669 33.6240 60.7090
+S   55.6004 33.6475 60.6232
+S   55.4666 33.6247 60.4831
+S   55.4346 33.5432 60.4244
+S   55.4985 33.5200 60.4649
+S   55.4987 33.4747 60.5328
+S   55.4557 33.4728 60.5186
+S   55.3907 33.4813 60.4607
+S   55.3409 33.4943 60.3616
+S   55.3482 33.4612 60.2874
+S   55.3014 33.4312 60.2601
+S   55.2432 33.4720 60.2534
+S   55.2987 33.5009 60.2490
+S   55.4030 33.5612 60.2279
+S   55.3478 33.6124 60.2154
+S   55.3595 33.6219 60.2268
+S   55.4225 33.6248 60.2608
+S   55.4358 33.6010 60.3110
+S   55.4862 33.5516 60.3261
+S   55.5741 33.5135 60.4335
+S   55.5363 33.4752 60.4665
+S   55.4614 33.4261 60.4574
+S   55.5323 33.3917 60.3898
+S   55.6110 33.4297 60.3048
+S   55.6119 33.4305 60.2617
+S   55.5932 33.4134 60.2697
+S   55.5734 33.4500 60.2995
+S   55.4953 33.5074 60.3671
+S   55.4283 33.5710 60.4492
+S   55.4280 33.6656 60.5172
+S   55.3654 33.7197 60.5971
+S   55.3375 33.7158 60.6281
+S   55.3722 33.6467 60.6219
+S   55.3304 33.5265 60.6173
+S   55.3247 33.4175 60.5931
+S   55.3743 33.3856 60.5820
+S   55.4412 33.4413 60.6022
+S   55.4606 33.4445 60.6542
+S   55.5245 33.4486 60.7121
+S   55.6337 33.4808 60.7130
+S   55.6637 33.5581 60.6900
+S   55.7347 33.5330 60.7085
+S   55.7290 33.4541 60.6160
+S   55.7031 33.4124 60.4617
+S   55.7608 33.4137 60.3362
+S   55.7416 33.3937 60.2820
+S   55.7200 33.3785 60.2821
+S   55.7168 33.3897 60.2742
+S   55.6914 33.4017 60.3035
+S   55.6564 33.3591 60.3529
+S   55.6003 33.3445 60.3475
+S   55.5592 33.2758 60.3864
+S   55.5837 33.2629 60.4120
+S   55.6513 33.3097 60.4128
+S   55.6337 33.3611 60.4112
+S   55.5957 33.4125 60.4098
+S   55.5139 33.4535 60.4540
+S   55.3922 33.4712 60.4613
+S   55.2250 33.4937 60.4140
+S   55.2130 33.5280 60.2991
+S   55.2704 33.5227 60.2194
+S   55.3421 33.5681 60.2675
+S   55.3791 33.6354 60.3742
+S   55.4478 33.7250 60.5124
+S   55.5165 33.7870 60.6480
+S   55.5429 33.7972 60.7076
+S   55.5056 33.7729 60.6982
+S   55.4845 33.7503 60.6932
+S   55.4452 33.7825 60.6860
+S   55.5317 33.7861 60.6291
+S   55.5642 33.7298 60.5946
+S   55.4416 33.6842 60.5131
+S   55.3589 33.6542 60.4690
+S   55.3665 33.6312 60.4728
+S   55.4350 33.6011 60.5366
+S   55.4637 33.5736 60.5977
+S   55.4567 33.5585 60.5970
+S   55.5044 33.5821 60.5034
+S   55.5602 33.6037 60.4481
+S   55.5447 33.5792 60.3684
+S   55.4961 33.5414 60.2701
+S   55.4178 33.4875 60.2531
+S   55.2796 33.4191 60.3596
+S   55.1659 33.4489 60.4293
+S   55.1807 33.5112 60.4812
+S   55.2047 33.6364 60.4791
+S   55.3077 33.7827 60.4481
+S   55.3218 33.8585 60.5223
+S   55.2964 33.8745 60.6572
+S   55.2679 33.8781 60.7600
+S   55.2877 33.8701 60.7752
+S   55.3303 33.8480 60.6829
+S   55.3995 33.7923 60.6104
+S   55.4846 33.7697 60.5911
+S   55.4853 33.7253 60.5828
+S   55.4706 33.5949 60.6120
+S   55.5113 33.4741 60.6574
+S   55.4968 33.3638 60.6415
+S   55.4167 33.2765 60.6233
+S   55.4579 33.0591 60.5987
+S   55.5268 32.2780 60.5550
+S   55.6081 31.4840 60.4632
+S   55.6956 30.9602 60.4342
+S   55.7955 30.7039 60.4086
+S   55.8329 30.6433 60.4638
+S   55.7980 30.7514 60.6309
+S   55.7649 30.9180 60.7644
+S   55.7074 31.0429 60.7767
+S   55.6161 31.1665 60.8084
+S   55.5247 31.2527 60.8348
+S   55.4595 31.2647 60.8153
+S   55.4072 31.2778 60.7011
+S   55.4222 31.2478 60.5678
+S   55.3686 31.2016 60.3928
+S   55.3799 31.2173 60.3043
+S   55.3940 31.1926 60.3379
+S   55.3748 31.1481 60.4690
+S   55.4429 31.0982 60.6077
+S   55.5131 31.0298 60.6464
+S   55.5655 30.9739 60.6842
+S   55.5580 30.9098 60.6683
+S   55.6069 30.8719 60.6767
+S   55.6319 30.8854 60.7416
+S   55.5844 30.8362 60.7855
+S   55.5011 30.8384 60.7874
+S   55.4286 30.7967 60.8016
+S   55.3475 30.7132 60.7786
+S   55.3024 30.6647 60.7374
+S   55.3688 30.5422 60.6571
+S   55.4758 30.3640 60.6118
+S   55.5252 30.1688 60.5587

1q83_ligand_native_290/MCpath16.xyz ADDED Viewed

	@@ -0,0 +1,84 @@

+82
+82
+S   55.8672 33.4213 61.0601
+S   55.8103 33.3568 61.0886
+S   55.7216 33.3317 61.1065
+S   55.6604 33.3619 61.0909
+S   55.5409 33.3989 61.0552
+S   55.4341 33.4367 61.0403
+S   55.4585 33.4468 61.0421
+S   55.4945 33.4513 61.0700
+S   55.6162 33.4862 61.1100
+S   55.6708 33.5234 61.1376
+S   55.6978 33.5134 61.1714
+S   55.7644 33.5233 61.2919
+S   55.8071 33.5704 61.4296
+S   55.8405 33.5572 61.4838
+S   55.8192 33.5523 61.4269
+S   55.7872 33.5505 61.4308
+S   55.7098 33.5527 61.4630
+S   55.6278 33.5966 61.4122
+S   55.6251 33.6939 61.3575
+S   55.6158 33.7842 61.3409
+S   55.6226 33.7864 61.3930
+S   55.6160 33.7692 61.4183
+S   55.5604 33.7089 61.4466
+S   55.6422 33.5948 61.5204
+S   55.6994 33.5274 61.4552
+S   55.7818 33.4967 61.3908
+S   55.7857 33.4925 61.3390
+S   55.7690 33.4906 61.3304
+S   55.7759 33.4971 61.3389
+S   55.7330 33.5080 61.3668
+S   55.7325 33.4860 61.2945
+S   55.7761 33.4033 61.2659
+S   55.7298 33.2848 61.3634
+S   55.5929 33.1363 61.5091
+S   55.4980 32.8983 61.6072
+S   55.4468 32.6159 61.5465
+S   55.4594 32.3748 61.4331
+S   55.5113 32.1303 61.3043
+S   55.5452 32.0256 61.1420
+S   55.5370 32.0554 61.0428
+S   55.5445 32.0500 60.9440
+S   55.5083 32.0119 60.7597
+S   55.4666 31.9661 60.6758
+S   55.4396 31.9550 60.6984
+S   55.4733 31.9693 60.7033
+S   55.4378 31.9208 60.6371
+S   55.4066 31.8941 60.6202
+S   55.4328 31.8912 60.6004
+S   55.4932 31.8653 60.5917
+S   55.4809 31.8031 60.5108
+S   55.4471 31.7795 60.4963
+S   55.4664 31.8290 60.5639
+S   55.5133 31.8585 60.6763
+S   55.6102 31.7974 60.7553
+S   55.5915 31.7654 60.8064
+S   55.5417 31.7375 60.7008
+S   55.5213 31.7982 60.5911
+S   55.5740 31.8138 60.5018
+S   55.5093 31.8256 60.4995
+S   55.3892 31.7536 60.4854
+S   55.2517 31.6410 60.4607
+S   55.1878 31.5750 60.4328
+S   55.2899 31.4962 60.4410
+S   55.3577 31.4352 60.3994
+S   55.4261 31.3608 60.3349
+S   55.4612 31.3048 60.2998
+S   55.5039 31.2320 60.3345
+S   55.6252 31.1844 60.4841
+S   55.6761 31.1261 60.6388
+S   55.5950 31.0397 60.7573
+S   55.5702 30.9755 60.7679
+S   55.6242 30.9014 60.8234
+S   55.6271 30.7506 60.8907
+S   55.6827 30.6470 60.9476
+S   55.7596 30.5151 60.9851
+S   55.8007 30.3686 61.1296
+S   55.7555 30.3051 61.2968
+S   55.7088 30.3037 61.4802
+S   55.6762 30.3454 61.6751
+S   55.6425 30.3667 61.7983
+S   55.6436 30.3355 61.8517
+S   55.6487 30.2860 61.8689

1q83_ligand_native_290/MCpath17.xyz ADDED Viewed

	@@ -0,0 +1,66 @@

+64
+64
+S   55.7383 33.5510 61.1418
+S   55.7656 33.5007 61.1252
+S   55.7546 33.4694 61.0908
+S   55.7036 33.4441 61.0257
+S   55.6451 33.4718 60.9843
+S   55.6716 33.5615 60.9776
+S   55.6642 33.5770 60.8790
+S   55.5964 33.5252 60.7870
+S   55.6122 33.5317 60.8339
+S   55.6017 33.5427 60.8458
+S   55.6150 33.5317 60.8043
+S   55.6369 33.5272 60.7466
+S   55.5545 33.5459 60.6939
+S   55.5381 33.5998 60.6458
+S   55.5715 33.7000 60.5978
+S   55.6444 33.7763 60.5491
+S   55.6900 33.8346 60.5130
+S   55.6726 33.8406 60.4719
+S   55.5842 33.7927 60.4873
+S   55.5564 33.7229 60.4992
+S   55.5862 33.7075 60.5529
+S   55.6358 33.7082 60.6050
+S   55.6711 33.7046 60.6258
+S   55.6662 33.6972 60.6136
+S   55.6385 33.6549 60.5658
+S   55.5943 33.5701 60.5800
+S   55.5466 33.5134 60.5981
+S   55.4738 33.5463 60.6252
+S   55.4162 33.6287 60.7070
+S   55.4529 33.6676 60.6886
+S   55.5385 33.6710 60.6560
+S   55.5815 33.6706 60.6318
+S   55.5554 33.6931 60.6865
+S   55.4477 33.7055 60.7114
+S   55.3755 33.6724 60.6653
+S   55.3274 33.6029 60.4907
+S   55.3074 33.6442 60.3626
+S   55.3298 33.7216 60.1895
+S   55.3880 33.7618 60.1433
+S   55.4017 33.7675 60.1129
+S   55.3947 33.6736 60.1381
+S   55.4102 33.4936 60.2509
+S   55.3921 33.3144 60.4085
+S   55.3986 33.0758 60.5263
+S   55.4486 32.7442 60.5435
+S   55.4997 32.4399 60.5413
+S   55.5031 32.1613 60.5632
+S   55.4246 31.9372 60.6034
+S   55.4268 31.7805 60.5806
+S   55.4927 31.7052 60.5946
+S   55.4238 31.6632 60.7100
+S   55.3694 31.5829 60.8430
+S   55.3690 31.5921 60.8867
+S   55.3782 31.7183 60.8548
+S   55.4218 31.8143 60.7944
+S   55.4321 31.7770 60.6692
+S   55.4985 31.7280 60.5747
+S   55.4545 31.6025 60.5974
+S   55.4747 31.4859 60.6712
+S   55.5288 31.3824 60.7981
+S   55.7314 31.3384 61.0165
+S   55.8305 31.3360 61.1637
+S   55.8974 31.3226 61.3566
+S   56.0286 31.3330 61.5137

1q83_ligand_native_290/MCpath18.xyz ADDED Viewed

	@@ -0,0 +1,79 @@

+77
+77
+S   55.7662 33.4909 60.9439
+S   55.7487 33.5058 60.8896
+S   55.7726 33.4989 60.8696
+S   55.8898 33.4564 60.8434
+S   55.9702 33.4143 60.7496
+S   55.9824 33.3871 60.6940
+S   55.8987 33.3716 60.6877
+S   55.8213 33.3851 60.7258
+S   55.7582 33.4208 60.7622
+S   55.7413 33.4664 60.8398
+S   55.5982 33.4903 60.8880
+S   55.4750 33.4778 60.9435
+S   55.4968 33.4055 61.0095
+S   55.4711 33.3099 61.0973
+S   55.3872 33.2568 61.2015
+S   55.3949 33.3145 61.2658
+S   55.4904 33.4128 61.2322
+S   55.5737 33.4678 61.1844
+S   55.7308 33.5413 61.1982
+S   55.7658 33.6253 61.2477
+S   55.7527 33.6705 61.3643
+S   55.6878 33.6095 61.4237
+S   55.7054 33.5552 61.4004
+S   55.7442 33.5364 61.3986
+S   55.7768 33.5505 61.4281
+S   55.8735 33.5401 61.4699
+S   55.8974 33.5219 61.5063
+S   55.8143 33.5982 61.5538
+S   55.7304 33.6178 61.6238
+S   55.6268 33.6856 61.6607
+S   55.6406 33.7461 61.6115
+S   55.6758 33.7268 61.5955
+S   55.5858 33.6714 61.5509
+S   55.5386 33.6468 61.4746
+S   55.4861 33.6355 61.4085
+S   55.4139 33.6237 61.3737
+S   55.4315 33.6409 61.2999
+S   55.4459 33.7010 61.2634
+S   55.5051 33.7750 61.2686
+S   55.5686 33.7577 61.2911
+S   55.6074 33.6141 61.2468
+S   55.5890 33.4302 61.2034
+S   55.5880 33.2390 61.1721
+S   55.5899 33.0398 61.1421
+S   55.5238 32.8240 61.0824
+S   55.4786 32.5585 61.0507
+S   55.4793 32.2843 61.0837
+S   55.6291 32.0158 61.1966
+S   55.6819 31.8628 61.2221
+S   55.7209 31.7161 61.1884
+S   55.7545 31.6199 61.1829
+S   55.7171 31.5286 61.1935
+S   55.6192 31.4728 61.2028
+S   55.5434 31.3926 61.2333
+S   55.5507 31.3207 61.3463
+S   55.5941 31.2511 61.4682
+S   55.5842 31.3294 61.5007
+S   55.5385 31.4301 61.5519
+S   55.4544 31.5308 61.6723
+S   55.3866 31.5496 61.7951
+S   55.3220 31.4742 61.8331
+S   55.3694 31.3301 61.8265
+S   55.3818 31.2284 61.8381
+S   55.3793 31.1790 61.7752
+S   55.3911 31.0809 61.6901
+S   55.4834 30.9978 61.6437
+S   55.5457 30.9771 61.5919
+S   55.6613 30.9379 61.5855
+S   55.7636 30.8927 61.5595
+S   55.8232 30.8299 61.6091
+S   55.8269 30.7336 61.6909
+S   55.7861 30.6342 61.7167
+S   55.7617 30.5888 61.7733
+S   55.7016 30.5739 61.7666
+S   55.7374 30.4716 61.7066
+S   55.7792 30.3331 61.6361
+S   55.7780 30.2053 61.6290

1q83_ligand_native_290/MCpath19.xyz ADDED Viewed

	@@ -0,0 +1,90 @@

+88
+88
+S   55.6982 33.4145 61.0622
+S   55.6467 33.4519 60.9835
+S   55.6345 33.5656 60.9417
+S   55.6124 33.6888 60.8919
+S   55.6471 33.7894 60.8258
+S   55.6349 33.7940 60.7298
+S   55.6501 33.7269 60.6609
+S   55.6231 33.6152 60.6096
+S   55.5309 33.5373 60.6183
+S   55.4255 33.4620 60.6498
+S   55.3274 33.3417 60.7233
+S   55.3243 33.2093 60.8106
+S   55.3465 33.0728 60.9235
+S   55.4528 32.8801 60.9227
+S   55.5719 32.6280 60.9035
+S   55.6529 32.4087 60.8336
+S   55.7209 32.2874 60.8216
+S   55.8069 32.2027 60.8306
+S   55.8209 32.1453 60.7876
+S   55.7778 32.1827 60.7194
+S   55.7604 32.1768 60.6621
+S   55.7297 32.1006 60.6943
+S   55.6981 31.9669 60.8167
+S   55.6620 31.8089 60.8875
+S   55.6128 31.7141 60.9603
+S   55.5547 31.7639 60.9746
+S   55.5063 31.8456 60.9120
+S   55.4888 31.9475 60.8631
+S   55.4624 32.0031 60.7926
+S   55.4324 32.0524 60.8034
+S   55.4560 32.1932 60.8445
+S   55.4901 32.2660 60.8590
+S   55.4731 32.4063 60.8525
+S   55.4185 32.5861 60.7835
+S   55.3222 32.6446 60.6539
+S   55.3230 32.6496 60.5488
+S   55.3562 32.6440 60.5108
+S   55.4339 32.6457 60.4791
+S   55.5047 32.6057 60.5078
+S   55.4947 32.5837 60.6218
+S   55.5247 32.5917 60.7099
+S   55.5435 32.6271 60.7915
+S   55.5232 32.6854 60.7647
+S   55.5348 32.7240 60.6687
+S   55.5131 32.7416 60.5943
+S   55.4706 32.7410 60.6163
+S   55.4977 32.7977 60.6286
+S   55.5158 32.8268 60.5300
+S   55.5861 32.7871 60.4180
+S   55.6506 32.6925 60.4075
+S   55.6238 32.6185 60.4733
+S   55.5202 32.5923 60.5318
+S   55.4716 32.5877 60.5499
+S   55.5272 32.5923 60.5964
+S   55.5042 32.6322 60.5843
+S   55.4671 32.6782 60.5644
+S   55.4003 32.7051 60.5572
+S   55.4252 32.7362 60.4932
+S   55.3849 32.7785 60.3729
+S   55.3533 32.7591 60.3283
+S   55.3470 32.6892 60.2994
+S   55.3388 32.6119 60.2508
+S   55.3020 32.5774 60.2104
+S   55.3493 32.5756 60.1877
+S   55.4599 32.5626 60.2188
+S   55.5574 32.5620 60.2776
+S   55.6373 32.5890 60.2558
+S   55.5798 32.6238 60.2431
+S   55.5427 32.6410 60.1922
+S   55.5983 32.6693 60.0986
+S   55.5404 32.6769 60.0364
+S   55.4684 32.6674 60.0750
+S   55.4299 32.6165 60.1393
+S   55.4320 32.5927 60.2042
+S   55.5206 32.5758 60.3089
+S   55.6317 32.5584 60.4014
+S   55.6805 32.5992 60.4024
+S   55.6684 32.5490 60.3805
+S   55.6212 32.4435 60.3582
+S   55.5632 32.3526 60.4181
+S   55.5462 32.2816 60.5194
+S   55.4880 32.1810 60.5427
+S   55.4353 31.7689 60.5309
+S   55.4462 31.2586 60.5489
+S   55.4897 30.8833 60.6247
+S   55.5302 30.6046 60.7251
+S   55.6085 30.3301 60.8486
+S   55.7809 30.1321 60.9680

1q83_ligand_native_290/MCpath2.xyz ADDED Viewed

	@@ -0,0 +1,267 @@

+265
+265
+S   55.8296 33.4235 61.1537
+S   55.7819 33.4531 61.0741
+S   55.8026 33.4772 61.0846
+S   55.7973 33.5229 61.0634
+S   55.8110 33.5928 61.0267
+S   55.8112 33.6239 60.9815
+S   55.7778 33.6288 60.9618
+S   55.7578 33.5760 60.9466
+S   55.7584 33.5601 60.9031
+S   55.7128 33.5603 60.7917
+S   55.6756 33.5872 60.6693
+S   55.6812 33.5718 60.5889
+S   55.6420 33.5901 60.5418
+S   55.6425 33.6651 60.5712
+S   55.5973 33.7166 60.6114
+S   55.5719 33.6991 60.5933
+S   55.6324 33.6667 60.6038
+S   55.6784 33.6669 60.6085
+S   55.6354 33.6198 60.6360
+S   55.5587 33.5673 60.6207
+S   55.5405 33.5431 60.6057
+S   55.5653 33.5314 60.6244
+S   55.6118 33.4907 60.6355
+S   55.6151 33.4166 60.5993
+S   55.6561 33.3314 60.5187
+S   55.7090 33.3611 60.4092
+S   55.6406 33.4730 60.3785
+S   55.5618 33.5417 60.4352
+S   55.4788 33.5129 60.4420
+S   55.4148 33.5163 60.3968
+S   55.4582 33.5065 60.3631
+S   55.3887 33.4645 60.3364
+S   55.3040 33.3901 60.3343
+S   55.3102 33.4156 60.4137
+S   55.3506 33.4607 60.5370
+S   55.4289 33.4083 60.6645
+S   55.4491 33.3749 60.7422
+S   55.4727 33.3852 60.7817
+S   55.5151 33.3511 60.7538
+S   55.5524 33.3271 60.6458
+S   55.6263 33.3162 60.5005
+S   55.6558 33.3094 60.3909
+S   55.6158 33.2308 60.4035
+S   55.5156 33.1592 60.4981
+S   55.4508 32.9269 60.6038
+S   55.4604 32.5613 60.6154
+S   55.4838 32.2521 60.5773
+S   55.5143 31.9928 60.6037
+S   55.5305 31.8100 60.6512
+S   55.5514 31.6004 60.7038
+S   55.5472 31.3746 60.7439
+S   55.5587 31.1721 60.8221
+S   55.6737 31.0820 60.8772
+S   55.7719 31.0908 60.9786
+S   55.7859 31.1688 61.0603
+S   55.6779 31.2533 61.1398
+S   55.5959 31.3442 61.2004
+S   55.5251 31.3966 61.2684
+S   55.4942 31.4404 61.3240
+S   55.4749 31.4844 61.3545
+S   55.4520 31.4843 61.4447
+S   55.4636 31.4898 61.5168
+S   55.4587 31.5228 61.5314
+S   55.5299 31.5633 61.5533
+S   55.6105 31.6121 61.6197
+S   55.6007 31.6578 61.7449
+S   55.6286 31.6458 61.7891
+S   55.5817 31.5743 61.8159
+S   55.5794 31.5248 61.8660
+S   55.5875 31.5144 61.9093
+S   55.6630 31.4806 61.9675
+S   55.7307 31.4400 61.9658
+S   55.7621 31.3665 61.9920
+S   55.7848 31.3428 62.1072
+S   55.7704 31.3406 62.2825
+S   55.6853 31.4104 62.3175
+S   55.5535 31.4953 62.3553
+S   55.4544 31.5739 62.4652
+S   55.4596 31.6229 62.5609
+S   55.5111 31.6488 62.5726
+S   55.5348 31.6180 62.5538
+S   55.5228 31.6205 62.5189
+S   55.4585 31.6152 62.4890
+S   55.3405 31.6687 62.5125
+S   55.2904 31.7595 62.6038
+S   55.2200 31.9007 62.6706
+S   55.1647 32.0807 62.7763
+S   55.2039 32.2046 62.8792
+S   55.2189 32.3360 62.9234
+S   55.2808 32.5869 62.9799
+S   55.3942 32.8272 62.9897
+S   55.4886 33.0308 62.9393
+S   55.5281 33.2732 62.8418
+S   55.5307 33.5404 62.7472
+S   55.4792 33.7837 62.6852
+S   55.4286 33.9655 62.6942
+S   55.3980 34.0855 62.7251
+S   55.3865 34.1938 62.7568
+S   55.3690 34.2110 62.7377
+S   55.3873 34.2665 62.7246
+S   55.3781 34.2841 62.5671
+S   55.4199 34.3176 62.3639
+S   55.5573 34.3376 62.1966
+S   55.6612 34.3087 62.0760
+S   55.6312 34.3152 61.9852
+S   55.6085 34.4029 61.8562
+S   55.5713 34.5266 61.6893
+S   55.4957 34.7965 61.6619
+S   55.5110 35.0448 61.6712
+S   55.5234 35.2488 61.5754
+S   55.5268 35.3803 61.3983
+S   55.5134 35.4267 61.2998
+S   55.4884 35.4071 61.3067
+S   55.4994 35.3390 61.2901
+S   55.5128 35.2143 61.2697
+S   55.5698 35.1146 61.3036
+S   55.6801 35.0919 61.3277
+S   55.7143 35.1683 61.3371
+S   55.6919 35.2532 61.3238
+S   55.6109 35.2940 61.3179
+S   55.4341 35.3591 61.3685
+S   55.2846 35.4411 61.3654
+S   55.1634 35.5038 61.2247
+S   55.0975 35.5588 61.2001
+S   55.0876 35.6592 61.2234
+S   55.1245 35.7212 61.1710
+S   55.2250 35.7634 61.1257
+S   55.3471 35.8064 61.1578
+S   55.3394 35.8037 61.1618
+S   55.3226 35.7616 61.1547
+S   55.3010 35.7702 61.1474
+S   55.3128 35.7555 61.1343
+S   55.3545 35.7479 61.1705
+S   55.3446 35.7118 61.1987
+S   55.3684 35.6940 61.1812
+S   55.3605 35.6766 61.2291
+S   55.2819 35.6814 61.2646
+S   55.2402 35.6937 61.2997
+S   55.2932 35.6531 61.3859
+S   55.3412 35.6433 61.4328
+S   55.3877 35.6566 61.4119
+S   55.4470 35.7197 61.3765
+S   55.6111 35.7521 61.3615
+S   55.6989 35.7810 61.3578
+S   55.7377 35.7953 61.3209
+S   55.7878 35.8503 61.2856
+S   55.7506 35.9756 61.2865
+S   55.6747 35.9772 61.3300
+S   55.5219 36.0190 61.3875
+S   55.5164 36.0875 61.4972
+S   55.5585 36.1007 61.4950
+S   55.6140 36.0612 61.5070
+S   55.6413 36.0008 61.5320
+S   55.6061 35.9014 61.5162
+S   55.5161 35.8045 61.5333
+S   55.4447 35.6735 61.5644
+S   55.3624 35.6142 61.6264
+S   55.4296 35.5886 61.6665
+S   55.5467 35.5851 61.7141
+S   55.5763 35.5972 61.7402
+S   55.6351 35.6775 61.6946
+S   55.7221 35.7701 61.6297
+S   55.7571 35.7910 61.5056
+S   55.8264 35.7122 61.4434
+S   55.8329 35.7216 61.4134
+S   55.8562 35.7576 61.3971
+S   55.7811 35.8224 61.3920
+S   55.5485 35.9321 61.3663
+S   55.4134 35.9041 61.3283
+S   55.4222 35.8290 61.4440
+S   55.3989 35.7576 61.5365
+S   55.3616 35.7035 61.5853
+S   55.3159 35.6588 61.6087
+S   55.4481 35.6149 61.6210
+S   55.4802 35.6217 61.5860
+S   55.5331 35.6169 61.5847
+S   55.6040 35.5965 61.5727
+S   55.6377 35.5462 61.5546
+S   55.6404 35.4535 61.4558
+S   55.6723 35.3682 61.4639
+S   55.6263 35.3866 61.5318
+S   55.5591 35.4505 61.5865
+S   55.5947 35.4742 61.5797
+S   55.6607 35.5289 61.6104
+S   55.7126 35.6081 61.7308
+S   55.7104 35.6900 61.7414
+S   55.6773 35.6885 61.7278
+S   55.6534 35.6793 61.6383
+S   55.7003 35.6160 61.6151
+S   55.7436 35.5594 61.5591
+S   55.7524 35.5281 61.4883
+S   55.6306 35.5200 61.4980
+S   55.5261 35.4964 61.5767
+S   55.4608 35.4508 61.6165
+S   55.5505 35.4659 61.6339
+S   55.5972 35.5663 61.6061
+S   55.6065 35.6242 61.6196
+S   55.6154 35.6288 61.6379
+S   55.5561 35.6139 61.6205
+S   55.5551 35.5892 61.5912
+S   55.5094 35.5399 61.5905
+S   55.4818 35.5038 61.6297
+S   55.4979 35.5466 61.5416
+S   55.5716 35.5492 61.4352
+S   55.6543 35.5397 61.3907
+S   55.5994 35.5656 61.3102
+S   55.4836 35.5779 61.2439
+S   55.4496 35.6027 61.1765
+S   55.4541 35.5661 61.1182
+S   55.4168 35.4129 61.1526
+S   55.3634 35.2985 61.1225
+S   55.3944 35.2302 61.1189
+S   55.4567 35.2142 61.1893
+S   55.4041 35.2502 61.2732
+S   55.3663 35.2528 61.3344
+S   55.3679 35.2924 61.3508
+S   55.4351 35.2988 61.5008
+S   55.4872 35.3487 61.5911
+S   55.4915 35.3507 61.5345
+S   55.5990 35.2893 61.4747
+S   55.6897 35.2279 61.4758
+S   55.6643 35.1537 61.5226
+S   55.6190 34.8215 61.6176
+S   55.5846 34.3000 61.7703
+S   55.5716 33.7722 61.8513
+S   55.5575 33.2761 61.9676
+S   55.5757 32.8726 62.1264
+S   55.5892 32.6641 62.2561
+S   55.6675 32.6196 62.3527
+S   55.7148 32.5850 62.4833
+S   55.6406 32.6268 62.6209
+S   55.5895 32.6805 62.8811
+S   55.6128 32.6971 63.1320
+S   55.5333 32.7073 63.2822
+S   55.5149 32.7389 63.4044
+S   55.5187 32.7392 63.5003
+S   55.5053 32.8153 63.6365
+S   55.4751 32.9297 63.8278
+S   55.4059 32.8987 63.9230
+S   55.4017 32.8600 63.9012
+S   55.4397 32.8736 63.9157
+S   55.4017 32.8433 63.9637
+S   55.4255 32.7891 63.9627
+S   55.3967 32.7963 63.9155
+S   55.3476 32.8210 63.8935
+S   55.4062 32.8061 63.8979
+S   55.4454 32.7865 63.9434
+S   55.3770 32.8169 63.9294
+S   55.2807 32.8562 63.8940
+S   55.1737 32.7969 63.8044
+S   55.1002 32.7328 63.7687
+S   55.1118 32.6995 63.7286
+S   55.0665 32.6694 63.6340
+S   55.0526 32.6580 63.6101
+S   55.0960 32.6338 63.6551
+S   55.1507 32.5805 63.6875
+S   55.2006 32.4801 63.6737
+S   55.3059 32.4041 63.6106
+S   55.3897 32.3436 63.5566
+S   55.4095 32.2593 63.5167
+S   55.3610 32.0931 63.5470
+S   55.2688 31.8749 63.6385
+S   55.2199 31.6370 63.7115
+S   55.2089 31.3551 63.7029
+S   55.1794 31.0885 63.6909

1q83_ligand_native_290/MCpath20.xyz ADDED Viewed

	@@ -0,0 +1,86 @@

+84
+84
+S   55.8452 33.5855 60.9192
+S   55.7791 33.6349 60.9139
+S   55.7129 33.7007 60.9313
+S   55.6920 33.7726 60.9119
+S   55.6985 33.8622 60.8836
+S   55.7088 33.8884 60.8669
+S   55.7453 33.8278 60.8370
+S   55.7923 33.7429 60.8014
+S   55.8486 33.6706 60.7849
+S   55.8438 33.6215 60.7936
+S   55.8599 33.5488 60.7777
+S   55.8520 33.4820 60.7223
+S   55.8553 33.4020 60.6838
+S   55.7256 33.3118 60.6440
+S   55.5724 33.3036 60.6214
+S   55.5262 33.3630 60.6177
+S   55.4815 33.4293 60.6046
+S   55.4748 33.4718 60.6172
+S   55.5000 33.5305 60.5990
+S   55.4580 33.5627 60.6193
+S   55.3909 33.6074 60.6435
+S   55.2876 33.6364 60.6679
+S   55.2183 33.6855 60.6320
+S   55.2917 33.7784 60.5308
+S   55.3779 33.7981 60.4945
+S   55.4086 33.8010 60.5022
+S   55.5218 33.7091 60.5302
+S   55.6413 33.5642 60.4644
+S   55.6857 33.4725 60.3648
+S   55.6892 33.4275 60.2780
+S   55.6598 33.4096 60.2218
+S   55.6669 33.3929 60.2929
+S   55.6416 33.3502 60.4325
+S   55.6024 33.2660 60.5503
+S   55.5264 33.2140 60.5599
+S   55.4863 33.1199 60.5424
+S   55.3911 32.9546 60.6015
+S   55.4320 32.7324 60.6466
+S   55.5306 32.4423 60.5780
+S   55.5439 32.1421 60.5715
+S   55.6255 31.9722 60.6348
+S   55.7086 31.9317 60.6874
+S   55.7492 31.9180 60.7370
+S   55.8011 31.9138 60.7412
+S   55.8414 31.8389 60.7673
+S   55.9071 31.6836 60.7414
+S   55.9649 31.5341 60.6714
+S   56.0864 31.4978 60.6202
+S   56.1839 31.4623 60.6126
+S   56.2561 31.4615 60.5842
+S   56.2124 31.4733 60.5591
+S   56.2305 31.4763 60.5443
+S   56.3644 31.4983 60.5198
+S   56.5564 31.5469 60.4951
+S   56.7175 31.6001 60.4360
+S   56.7412 31.5878 60.4371
+S   56.7888 31.5206 60.4706
+S   56.8720 31.4508 60.5140
+S   56.9023 31.3785 60.6336
+S   57.0122 31.4211 60.7133
+S   57.1649 31.6053 60.7468
+S   57.3147 31.7904 60.7299
+S   57.4038 31.8326 60.7307
+S   57.4751 31.8298 60.7611
+S   57.4946 31.8744 60.7429
+S   57.5423 31.9156 60.7057
+S   57.5915 31.9561 60.6180
+S   57.5126 31.9625 60.5599
+S   57.4232 31.9516 60.5396
+S   57.3937 31.8995 60.5541
+S   57.3512 31.8118 60.6744
+S   57.3387 31.6885 60.8191
+S   57.3789 31.5289 60.8561
+S   57.4567 31.4196 60.8412
+S   57.5527 31.3439 60.7330
+S   57.6574 31.2886 60.6003
+S   57.7241 31.2344 60.5662
+S   57.7308 31.0725 60.5299
+S   57.7536 30.9556 60.4492
+S   57.7313 30.8601 60.4315
+S   57.6717 30.7453 60.3699
+S   57.6038 30.6120 60.3282
+S   57.5403 30.4625 60.2966
+S   57.4858 30.2625 60.3015

1q83_ligand_native_290/MCpath21.xyz ADDED Viewed

	@@ -0,0 +1,82 @@

+80
+80
+S   55.8908 33.4529 60.9516
+S   55.8775 33.5030 60.9855
+S   55.9091 33.6161 60.9574
+S   55.9648 33.7193 60.9071
+S   55.9458 33.7748 60.8351
+S   55.9727 33.7573 60.8476
+S   55.9724 33.6683 60.8501
+S   55.9408 33.5831 60.8082
+S   55.9110 33.5734 60.7777
+S   55.7987 33.5932 60.7484
+S   55.7408 33.6180 60.7248
+S   55.7723 33.5922 60.5976
+S   55.7411 33.5560 60.4844
+S   55.6737 33.4866 60.4432
+S   55.5946 33.4709 60.3690
+S   55.5246 33.5503 60.3458
+S   55.4087 33.5966 60.3935
+S   55.3887 33.5613 60.4735
+S   55.3057 33.5061 60.5222
+S   55.2288 33.4650 60.5473
+S   55.2076 33.4262 60.5722
+S   55.2443 33.4415 60.6596
+S   55.2607 33.5318 60.6464
+S   55.2924 33.6289 60.5790
+S   55.3148 33.6378 60.6388
+S   55.3125 33.5486 60.6969
+S   55.3333 33.4787 60.6781
+S   55.4240 33.4316 60.5842
+S   55.5085 33.4049 60.5021
+S   55.5745 33.3681 60.4813
+S   55.6048 33.3534 60.4784
+S   55.6405 33.3990 60.5167
+S   55.6510 33.4405 60.5028
+S   55.6405 33.5369 60.4585
+S   55.6408 33.5642 60.4858
+S   55.5985 33.5649 60.4851
+S   55.5217 33.5709 60.5191
+S   55.5002 33.5889 60.5926
+S   55.4989 33.5732 60.5721
+S   55.4343 33.4992 60.5249
+S   55.4505 33.3187 60.5647
+S   55.5337 33.1136 60.5938
+S   55.5807 32.8746 60.5997
+S   55.6119 32.5414 60.6462
+S   55.6335 32.2396 60.6493
+S   55.6483 32.0256 60.5534
+S   55.7158 32.0050 60.4246
+S   55.6777 32.0319 60.2942
+S   55.6534 32.0720 60.2745
+S   55.6710 32.0309 60.3235
+S   55.6904 31.9840 60.4404
+S   55.7017 31.9217 60.5954
+S   55.6730 31.8622 60.7360
+S   55.6607 31.7846 60.7615
+S   55.6346 31.7803 60.7657
+S   55.6539 31.8060 60.8205
+S   55.6816 31.8379 60.8089
+S   55.6508 31.8276 60.7824
+S   55.6001 31.8571 60.8067
+S   55.5400 31.8257 60.9022
+S   55.5088 31.7415 60.9799
+S   55.5243 31.6243 61.0836
+S   55.4841 31.5453 61.2374
+S   55.4289 31.5376 61.3419
+S   55.4253 31.5726 61.4928
+S   55.4035 31.5132 61.6673
+S   55.3416 31.4004 61.7986
+S   55.3615 31.2799 61.8712
+S   55.4316 31.2359 61.8633
+S   55.4882 31.2089 61.7635
+S   55.4865 31.1823 61.6482
+S   55.5035 31.1541 61.5163
+S   55.5247 31.1021 61.4526
+S   55.5806 31.0060 61.4044
+S   55.6563 30.8951 61.3713
+S   55.7796 30.8174 61.3065
+S   55.8403 30.7206 61.2127
+S   55.8416 30.5642 61.1188
+S   55.8088 30.3920 61.0313
+S   55.8678 30.2527 60.9359

1q83_ligand_native_290/MCpath22.xyz ADDED Viewed

	@@ -0,0 +1,146 @@

+144
+144
+S   55.8375 33.4633 60.9850
+S   55.8240 33.5363 61.0590
+S   55.7925 33.6254 61.1184
+S   55.7516 33.7051 61.0929
+S   55.7880 33.7350 61.0544
+S   55.7801 33.6713 61.0812
+S   55.7861 33.5541 61.1052
+S   55.8139 33.4866 61.0506
+S   55.8341 33.4873 60.9550
+S   55.8468 33.4644 60.8589
+S   55.8173 33.4257 60.8161
+S   55.7661 33.3935 60.7981
+S   55.7328 33.4342 60.8500
+S   55.6845 33.5194 60.8774
+S   55.6227 33.6325 60.8633
+S   55.6399 33.7013 60.8667
+S   55.6309 33.7589 60.8093
+S   55.6309 33.7805 60.7824
+S   55.6221 33.8110 60.6955
+S   55.5979 33.7863 60.5982
+S   55.5387 33.6605 60.5082
+S   55.5790 33.5993 60.5194
+S   55.6615 33.6108 60.5707
+S   55.7050 33.6489 60.6854
+S   55.7048 33.6891 60.7438
+S   55.6154 33.7361 60.6875
+S   55.6095 33.7138 60.5889
+S   55.5877 33.6713 60.4975
+S   55.5699 33.6862 60.4111
+S   55.5936 33.6687 60.4280
+S   55.5548 33.6385 60.5010
+S   55.4821 33.5746 60.4952
+S   55.4942 33.6259 60.4833
+S   55.4436 33.6790 60.4322
+S   55.3574 33.6987 60.4344
+S   55.3843 33.6536 60.4946
+S   55.4491 33.5925 60.5779
+S   55.4348 33.5139 60.6384
+S   55.4065 33.4428 60.6305
+S   55.3241 33.3766 60.5548
+S   55.2208 33.3300 60.4963
+S   55.1753 33.3071 60.4381
+S   55.2047 33.2864 60.4013
+S   55.2828 33.2663 60.3905
+S   55.3214 33.2894 60.3891
+S   55.4038 33.3677 60.3321
+S   55.4213 33.5103 60.3306
+S   55.4274 33.6910 60.3728
+S   55.3907 33.7376 60.4083
+S   55.2969 33.6835 60.4278
+S   55.2791 33.6043 60.4038
+S   55.3244 33.5630 60.4245
+S   55.3605 33.6010 60.4715
+S   55.4066 33.5572 60.5132
+S   55.4259 33.5488 60.5183
+S   55.4665 33.5986 60.4942
+S   55.4772 33.6188 60.5415
+S   55.4127 33.6174 60.5345
+S   55.4218 33.6392 60.5081
+S   55.5005 33.6602 60.5373
+S   55.4641 33.6427 60.5655
+S   55.4688 33.6063 60.5587
+S   55.4847 33.6242 60.5428
+S   55.4347 33.6611 60.4728
+S   55.4323 33.6503 60.3603
+S   55.4109 33.6079 60.2596
+S   55.3988 33.5548 60.1787
+S   55.4332 33.4856 60.2151
+S   55.4112 33.4776 60.2978
+S   55.3905 33.4822 60.3369
+S   55.3489 33.4707 60.3614
+S   55.2970 33.4828 60.3399
+S   55.2231 33.4934 60.2899
+S   55.1434 33.4808 60.3555
+S   55.1427 33.4991 60.3626
+S   55.1941 33.5376 60.2876
+S   55.2338 33.5659 60.1914
+S   55.3464 33.5410 60.1488
+S   55.4359 33.5271 60.1480
+S   55.4458 33.4766 60.2295
+S   55.4630 33.4698 60.3321
+S   55.4194 33.5086 60.4278
+S   55.4486 33.5795 60.5383
+S   55.5381 33.6695 60.5482
+S   55.5988 33.6895 60.5477
+S   55.6191 33.6923 60.5452
+S   55.6731 33.6707 60.5177
+S   55.7333 33.6943 60.5402
+S   55.7821 33.7763 60.5855
+S   55.8383 33.8538 60.6441
+S   55.8463 33.9453 60.6988
+S   55.7233 33.9707 60.6678
+S   55.6645 33.9388 60.6080
+S   55.7029 33.8805 60.5944
+S   55.7143 33.7878 60.5670
+S   55.7609 33.6987 60.4950
+S   55.8387 33.6312 60.4749
+S   55.7749 33.5847 60.4864
+S   55.6803 33.5577 60.4368
+S   55.6346 33.5053 60.3900
+S   55.5135 33.4886 60.3849
+S   55.5316 33.5311 60.3767
+S   55.5297 33.5124 60.3974
+S   55.4301 33.4716 60.4582
+S   55.3151 33.4703 60.4825
+S   55.2881 33.5336 60.5285
+S   55.2869 33.5949 60.5347
+S   55.2135 33.5668 60.6038
+S   55.1854 33.4850 60.6766
+S   55.1467 33.3748 60.6649
+S   55.1817 33.3068 60.5660
+S   55.3133 33.2440 60.4729
+S   55.4551 32.9859 60.3918
+S   55.4571 32.2850 60.3761
+S   55.5180 31.5924 60.4264
+S   55.5447 31.2251 60.4982
+S   55.6425 31.1285 60.5141
+S   55.6737 31.1065 60.4407
+S   55.6520 31.1747 60.4504
+S   55.6023 31.2429 60.5141
+S   55.5665 31.2682 60.5353
+S   55.5940 31.2347 60.5735
+S   55.5604 31.2732 60.6041
+S   55.5572 31.2952 60.6896
+S   55.5669 31.1870 60.7535
+S   55.6069 31.1089 60.7604
+S   55.6493 31.1152 60.7550
+S   55.6908 31.1900 60.7213
+S   55.7040 31.2362 60.6821
+S   55.7569 31.2369 60.7017
+S   55.8123 31.2266 60.7453
+S   55.8568 31.2068 60.7584
+S   55.8703 31.2030 60.7216
+S   55.8953 31.1473 60.7006
+S   55.8815 31.0167 60.6706
+S   55.8480 31.0163 60.7098
+S   55.7141 31.0001 60.7773
+S   55.6328 30.9464 60.8266
+S   55.6204 30.9221 60.8287
+S   55.5803 30.9375 60.7784
+S   55.5200 30.8911 60.6777
+S   55.5467 30.7788 60.6236
+S   55.4935 30.5595 60.6245
+S   55.4550 30.2636 60.6016

1q83_ligand_native_290/MCpath23.xyz ADDED Viewed

	@@ -0,0 +1,121 @@

+119
+119
+S   55.7097 33.3698 61.0899
+S   55.7224 33.4482 61.1206
+S   55.7207 33.5080 61.1111
+S   55.7230 33.5284 61.1320
+S   55.7555 33.5443 61.1794
+S   55.7184 33.5235 61.1670
+S   55.7142 33.4747 61.1144
+S   55.6922 33.3874 61.0880
+S   55.6514 33.3281 61.1275
+S   55.7026 33.3171 61.1417
+S   55.6594 33.2874 61.0868
+S   55.6015 33.2736 61.0327
+S   55.5539 33.3455 61.0758
+S   55.4148 33.4107 61.1807
+S   55.3447 33.4739 61.2744
+S   55.3894 33.5596 61.2856
+S   55.4357 33.6506 61.2709
+S   55.4443 33.6896 61.2259
+S   55.4337 33.6091 61.1980
+S   55.4469 33.5055 61.1196
+S   55.4474 33.5255 61.1157
+S   55.3698 33.5670 61.1152
+S   55.4174 33.5772 61.1167
+S   55.4519 33.5254 61.1357
+S   55.5726 33.5368 61.1951
+S   55.6467 33.5472 61.3134
+S   55.6988 33.5309 61.4411
+S   55.7484 33.5264 61.5191
+S   55.7761 33.5066 61.6055
+S   55.8097 33.5214 61.6545
+S   55.7967 33.4822 61.6487
+S   55.6874 33.4571 61.6157
+S   55.5294 33.4214 61.5754
+S   55.4776 33.4459 61.4137
+S   55.5567 33.5837 61.2261
+S   55.6206 33.6800 61.1717
+S   55.6966 33.6950 61.2282
+S   55.7585 33.6359 61.3744
+S   55.7305 33.6344 61.5093
+S   55.6338 33.6950 61.6142
+S   55.5949 33.7352 61.5869
+S   55.5874 33.7981 61.5096
+S   55.5673 33.8291 61.4957
+S   55.5750 33.8407 61.4804
+S   55.5901 33.8293 61.4532
+S   55.5604 33.8306 61.4704
+S   55.5011 33.8619 61.4795
+S   55.4696 33.8499 61.4981
+S   55.4926 33.7880 61.4966
+S   55.4504 33.7528 61.4483
+S   55.4674 33.7230 61.3755
+S   55.5026 33.7175 61.3165
+S   55.5761 33.7424 61.2634
+S   55.6851 33.6797 61.2857
+S   55.7479 33.5461 61.4260
+S   55.8412 33.3906 61.6045
+S   55.7511 33.3140 61.6871
+S   55.6516 33.3714 61.6595
+S   55.6106 33.3644 61.6141
+S   55.6357 33.3745 61.5394
+S   55.5539 33.3591 61.5023
+S   55.4439 33.3068 61.5071
+S   55.3500 33.2533 61.5502
+S   55.2320 33.2543 61.5537
+S   55.2120 33.3050 61.5150
+S   55.3022 33.3715 61.5361
+S   55.3634 33.5026 61.6072
+S   55.3099 33.5392 61.6242
+S   55.3339 33.4993 61.6116
+S   55.3696 33.4936 61.5992
+S   55.3451 33.5202 61.6065
+S   55.3238 33.5347 61.6898
+S   55.3383 33.5271 61.7452
+S   55.3854 33.5608 61.8094
+S   55.4529 33.6543 61.8268
+S   55.4995 33.7098 61.7756
+S   55.3618 33.6939 61.7760
+S   55.2051 33.6645 61.7175
+S   55.1508 33.5694 61.6696
+S   55.1677 33.5231 61.6227
+S   55.1307 33.4175 61.4566
+S   55.1864 33.2256 61.3815
+S   55.3132 32.8577 61.4439
+S   55.3679 32.2559 61.4123
+S   55.4416 31.7045 61.4678
+S   55.5953 31.2668 61.5240
+S   55.7584 31.0265 61.5577
+S   55.8568 30.9834 61.5633
+S   55.9334 31.0609 61.4762
+S   55.8867 31.1344 61.3233
+S   55.7981 31.2320 61.1834
+S   55.7297 31.2782 61.2261
+S   55.6283 31.2620 61.2820
+S   55.6051 31.2339 61.2941
+S   55.5360 31.2900 61.3386
+S   55.4992 31.3098 61.3808
+S   55.5267 31.2024 61.3912
+S   55.5928 31.1371 61.3665
+S   55.5529 31.1842 61.3377
+S   55.4993 31.2882 61.3212
+S   55.5262 31.2938 61.3535
+S   55.5571 31.2353 61.4549
+S   55.5946 31.1080 61.4475
+S   55.6635 30.9634 61.4109
+S   55.7274 30.8433 61.3724
+S   55.6661 30.7629 61.3020
+S   55.5631 30.7294 61.2383
+S   55.5547 30.7539 61.1671
+S   55.5999 30.7334 61.1174
+S   55.6446 30.7074 61.1013
+S   55.5683 30.7021 61.1496
+S   55.4632 30.7004 61.2218
+S   55.4094 30.7097 61.2665
+S   55.3943 30.7065 61.2878
+S   55.3846 30.6938 61.3813
+S   55.4346 30.6856 61.3887
+S   55.4328 30.5946 61.4169
+S   55.3718 30.3998 61.4494
+S   55.4314 30.1728 61.4581

1q83_ligand_native_290/MCpath24.xyz ADDED Viewed

	@@ -0,0 +1,99 @@

+97
+97
+S   55.7072 33.6227 60.9188
+S   55.7648 33.6526 60.9593
+S   55.7397 33.6793 60.9553
+S   55.7214 33.6982 60.9492
+S   55.6850 33.7153 60.9488
+S   55.6848 33.6819 60.9395
+S   55.7450 33.6782 60.9300
+S   55.7929 33.6585 60.8871
+S   55.7250 33.6504 60.8250
+S   55.6341 33.6304 60.7521
+S   55.5440 33.6342 60.7268
+S   55.4507 33.6370 60.7446
+S   55.3924 33.6479 60.6661
+S   55.4187 33.6277 60.6288
+S   55.4167 33.5180 60.5950
+S   55.4241 33.4468 60.6750
+S   55.4134 33.3995 60.6884
+S   55.3775 33.3708 60.6705
+S   55.4278 33.3515 60.6666
+S   55.4623 33.3894 60.6542
+S   55.3888 33.4794 60.5924
+S   55.4031 33.4640 60.5381
+S   55.4504 33.4433 60.4686
+S   55.4401 33.4924 60.4413
+S   55.4144 33.6254 60.5083
+S   55.4770 33.7796 60.4703
+S   55.4848 33.8512 60.3926
+S   55.4591 33.8200 60.3853
+S   55.4590 33.7210 60.3769
+S   55.4419 33.5783 60.4233
+S   55.4209 33.5378 60.4882
+S   55.4446 33.5494 60.5352
+S   55.4278 33.5056 60.5457
+S   55.3756 33.3430 60.5395
+S   55.4152 33.2294 60.5253
+S   55.4883 33.0868 60.5024
+S   55.5000 32.8584 60.5601
+S   55.4220 32.5859 60.5635
+S   55.3422 32.3602 60.5492
+S   55.2876 32.1773 60.5198
+S   55.2715 32.0467 60.5806
+S   55.3014 32.0431 60.7096
+S   55.3196 32.1330 60.7716
+S   55.3095 32.1813 60.7870
+S   55.3035 32.1972 60.8525
+S   55.2377 32.1967 60.8299
+S   55.2449 32.1967 60.7823
+S   55.3470 32.2161 60.7604
+S   55.4180 32.2088 60.7485
+S   55.4563 32.1266 60.6918
+S   55.5096 32.0825 60.6220
+S   55.5892 32.0962 60.5333
+S   55.5697 32.1484 60.4488
+S   55.5451 32.1868 60.3775
+S   55.4897 32.2159 60.3817
+S   55.3989 32.2707 60.4094
+S   55.2856 32.2659 60.4414
+S   55.2827 32.2196 60.4714
+S   55.3120 32.0768 60.4784
+S   55.2997 31.8739 60.4551
+S   55.3848 31.7078 60.3643
+S   55.5252 31.5610 60.3595
+S   55.5794 31.4134 60.4186
+S   55.6580 31.2991 60.4710
+S   55.7214 31.2176 60.4921
+S   55.8132 31.1798 60.6238
+S   55.8228 31.1993 60.8255
+S   55.8160 31.2464 60.9431
+S   55.7305 31.2884 60.9836
+S   55.5890 31.3677 61.1063
+S   55.4723 31.3939 61.3878
+S   55.3458 31.3634 61.6308
+S   55.3492 31.3139 61.7845
+S   55.4411 31.3078 61.9479
+S   55.4871 31.3417 62.1226
+S   55.4917 31.4043 62.1368
+S   55.5541 31.4529 62.1170
+S   55.5817 31.4813 62.0730
+S   55.5504 31.5617 62.0677
+S   55.4681 31.6794 62.0728
+S   55.3294 31.7953 62.0685
+S   55.3087 31.8692 62.0655
+S   55.3839 31.8772 62.0460
+S   55.4353 31.8899 62.0238
+S   55.5546 31.9630 62.0316
+S   55.5612 32.0067 62.0508
+S   55.5814 31.9910 62.1533
+S   55.6286 31.9757 62.2495
+S   55.6277 31.9188 62.3342
+S   55.5833 31.8648 62.4427
+S   55.5718 31.8374 62.5276
+S   55.5274 31.7929 62.5867
+S   55.5951 31.7232 62.6410
+S   55.6287 31.5928 62.6852
+S   55.6860 31.4848 62.7379
+S   55.7106 31.3630 62.7488
+S   55.6945 31.2117 62.7401

1q83_ligand_native_290/MCpath25.xyz ADDED Viewed

	@@ -0,0 +1,57 @@

+55
+55
+S   55.8981 33.8729 60.9861
+S   55.8933 33.8529 61.0348
+S   55.8393 33.7517 61.0368
+S   55.8123 33.6516 61.0246
+S   55.8322 33.5617 61.0402
+S   55.8790 33.5592 61.0568
+S   55.9168 33.6576 61.0704
+S   55.9221 33.7315 61.0564
+S   55.8700 33.7344 61.0409
+S   55.8095 33.7257 61.0433
+S   55.7635 33.7318 61.0537
+S   55.7357 33.6615 61.0973
+S   55.6875 33.5302 61.0951
+S   55.6032 33.4332 61.1208
+S   55.5668 33.3591 61.1441
+S   55.6084 33.3347 61.1778
+S   55.6438 33.3089 61.2214
+S   55.7182 33.2814 61.2431
+S   55.6893 33.2412 61.2407
+S   55.6579 33.1869 61.2302
+S   55.7592 33.0896 61.2385
+S   55.8110 32.9499 61.1755
+S   55.8186 32.8018 61.1051
+S   55.7861 32.6679 61.0504
+S   55.8090 32.5480 61.1942
+S   55.8312 32.4533 61.3146
+S   55.7151 32.3497 61.3523
+S   55.5740 32.2576 61.3494
+S   55.4633 32.1526 61.3289
+S   55.4580 32.0340 61.3402
+S   55.4641 31.9582 61.3185
+S   55.4401 31.9357 61.2476
+S   55.4387 31.9058 61.1983
+S   55.4213 31.9205 61.1742
+S   55.4030 31.9154 61.1209
+S   55.3631 31.8848 61.0840
+S   55.3631 31.8666 61.1427
+S   55.3169 31.8860 61.2844
+S   55.4137 31.8938 61.3394
+S   55.5508 31.8536 61.3980
+S   55.6415 31.8170 61.4930
+S   55.7173 31.6750 61.5851
+S   55.7169 31.4958 61.6245
+S   55.7032 31.2677 61.6402
+S   55.7237 31.0863 61.6172
+S   55.6934 31.0152 61.5924
+S   55.6953 30.9508 61.6052
+S   55.7561 30.8811 61.6334
+S   55.7323 30.8347 61.5810
+S   55.7820 30.7771 61.5450
+S   55.8810 30.7092 61.5168
+S   55.8456 30.6434 61.5136
+S   55.8136 30.4899 61.4606
+S   55.8619 30.3265 61.3987
+S   55.8785 30.1866 61.3864

1q83_ligand_native_290/MCpath26.xyz ADDED Viewed

	@@ -0,0 +1,119 @@

+117
+117
+S   55.7079 33.4261 61.0823
+S   55.7165 33.4443 61.0749
+S   55.7493 33.4593 61.0686
+S   55.6923 33.4541 61.0265
+S   55.6523 33.4481 60.9827
+S   55.6531 33.4000 60.9437
+S   55.6338 33.4004 60.8968
+S   55.6353 33.4039 60.8446
+S   55.6139 33.3851 60.8537
+S   55.5685 33.3793 60.8751
+S   55.5376 33.3705 60.9038
+S   55.5712 33.3396 60.9387
+S   55.5494 33.3126 60.9021
+S   55.5756 33.3097 60.8572
+S   55.5587 33.3239 60.8821
+S   55.4836 33.4130 60.8722
+S   55.3761 33.5091 60.8342
+S   55.3316 33.5489 60.8037
+S   55.3447 33.6014 60.8004
+S   55.3489 33.6317 60.7151
+S   55.3834 33.6642 60.5828
+S   55.4226 33.6586 60.4924
+S   55.5438 33.6081 60.4782
+S   55.5517 33.5528 60.4812
+S   55.5396 33.5159 60.4982
+S   55.5670 33.4098 60.4834
+S   55.5556 33.3574 60.5118
+S   55.5262 33.4024 60.5428
+S   55.5599 33.4061 60.5816
+S   55.6047 33.4047 60.6411
+S   55.5984 33.3909 60.5920
+S   55.5287 33.3706 60.5567
+S   55.4795 33.3629 60.5713
+S   55.4647 33.3630 60.5759
+S   55.4658 33.3581 60.5925
+S   55.5458 33.3432 60.6302
+S   55.5221 33.3665 60.6343
+S   55.4461 33.4685 60.5952
+S   55.4112 33.6340 60.5742
+S   55.3511 33.8325 60.5154
+S   55.3028 33.9239 60.4391
+S   55.3310 33.8941 60.3699
+S   55.4294 33.8599 60.3958
+S   55.3990 33.8048 60.4420
+S   55.2875 33.7426 60.3880
+S   55.3221 33.6284 60.3593
+S   55.4046 33.4710 60.3585
+S   55.5025 33.3597 60.3524
+S   55.4744 33.3282 60.3574
+S   55.4553 33.2829 60.3127
+S   55.5800 33.3028 60.2911
+S   55.6110 33.3101 60.2875
+S   55.5885 33.3198 60.2882
+S   55.6087 33.3799 60.3195
+S   55.5887 33.4519 60.3788
+S   55.5641 33.5352 60.4177
+S   55.5786 33.6011 60.4168
+S   55.6131 33.6750 60.4924
+S   55.6037 33.7133 60.5888
+S   55.5940 33.7152 60.6608
+S   55.4886 33.7192 60.6352
+S   55.3737 33.7253 60.5688
+S   55.3805 33.7596 60.5809
+S   55.3975 33.8613 60.6282
+S   55.4759 33.9325 60.6388
+S   55.4833 34.0051 60.5212
+S   55.5183 34.0991 60.4281
+S   55.5445 34.1306 60.4184
+S   55.5446 34.0814 60.5040
+S   55.4996 33.9594 60.5880
+S   55.5802 33.8598 60.6446
+S   55.5272 33.8054 60.6217
+S   55.4939 33.7624 60.6351
+S   55.5311 33.6675 60.6389
+S   55.5644 33.5386 60.5738
+S   55.5335 33.4443 60.4474
+S   55.4639 33.2948 60.3471
+S   55.4605 33.1275 60.2745
+S   55.4777 32.6482 60.2107
+S   55.4750 31.9742 60.2125
+S   55.4838 31.5252 60.2418
+S   55.5024 31.3236 60.3408
+S   55.5599 31.2157 60.4625
+S   55.6088 31.2489 60.5892
+S   55.7039 31.2574 60.7665
+S   55.7933 31.1983 60.9006
+S   55.8264 31.0959 60.9112
+S   55.8795 31.0273 60.9239
+S   55.8702 30.9698 60.9928
+S   55.8153 31.0149 61.1052
+S   55.7440 31.0473 61.1977
+S   55.6584 31.1574 61.2496
+S   55.5905 31.3540 61.3099
+S   55.5049 31.4489 61.3763
+S   55.4843 31.4648 61.4369
+S   55.3251 31.4494 61.4930
+S   55.2070 31.3973 61.5816
+S   55.2231 31.3209 61.5878
+S   55.2435 31.1870 61.5807
+S   55.3022 31.0556 61.5339
+S   55.4481 30.9892 61.4247
+S   55.5136 30.9844 61.3273
+S   55.5525 31.0317 61.3158
+S   55.5326 31.0453 61.3104
+S   55.4830 31.0253 61.3055
+S   55.4048 30.9673 61.2885
+S   55.3875 30.8972 61.2089
+S   55.4726 30.8139 61.1377
+S   55.5120 30.6977 61.1325
+S   55.4971 30.5965 61.1433
+S   55.4595 30.4738 61.1119
+S   55.3627 30.4212 61.1204
+S   55.3605 30.4292 61.2089
+S   55.3256 30.4565 61.3386
+S   55.3127 30.4165 61.4338
+S   55.4031 30.3153 61.5002
+S   55.3472 30.1979 61.5772

1q83_ligand_native_290/MCpath27.xyz ADDED Viewed

	@@ -0,0 +1,66 @@

+64
+64
+S   55.7116 33.5820 61.0510
+S   55.6959 33.5926 61.0149
+S   55.6836 33.6236 61.0178
+S   55.7146 33.6826 61.0428
+S   55.7473 33.7390 61.0120
+S   55.7269 33.7232 61.0095
+S   55.6184 33.7202 61.0499
+S   55.5186 33.6738 61.1012
+S   55.5442 33.6510 61.1977
+S   55.5647 33.5841 61.2372
+S   55.6049 33.5251 61.2427
+S   55.6652 33.4947 61.2287
+S   55.7182 33.5121 61.2222
+S   55.6984 33.5003 61.2449
+S   55.6522 33.4666 61.2360
+S   55.6447 33.4832 61.2536
+S   55.5857 33.5425 61.3126
+S   55.5238 33.5993 61.3319
+S   55.5394 33.6224 61.3282
+S   55.5377 33.5485 61.3333
+S   55.6223 33.4962 61.3262
+S   55.6572 33.4911 61.2664
+S   55.7196 33.4939 61.2277
+S   55.7212 33.5078 61.1585
+S   55.6174 33.4753 61.0938
+S   55.4774 33.4765 61.0571
+S   55.4278 33.5233 61.0922
+S   55.3782 33.4670 61.0808
+S   55.3571 33.4105 61.0539
+S   55.3408 33.3981 61.0890
+S   55.3834 33.4497 61.1714
+S   55.4688 33.5001 61.2354
+S   55.5507 33.4563 61.2673
+S   55.5337 33.4029 61.3078
+S   55.4452 33.3906 61.3709
+S   55.4445 33.4490 61.3823
+S   55.4425 33.4471 61.4325
+S   55.4744 33.4281 61.4585
+S   55.4397 33.4481 61.4494
+S   55.4212 33.3953 61.4039
+S   55.4434 33.3158 61.4029
+S   55.4091 33.2894 61.4633
+S   55.4678 33.3437 61.5192
+S   55.5182 33.4083 61.5652
+S   55.4651 33.5149 61.5880
+S   55.4328 33.5756 61.5973
+S   55.3903 33.6524 61.6012
+S   55.3775 33.6980 61.6344
+S   55.4200 33.6921 61.6485
+S   55.4626 33.6581 61.6087
+S   55.5547 33.6300 61.6350
+S   55.6423 33.6383 61.6602
+S   55.7137 33.6158 61.6579
+S   55.7618 33.5341 61.6237
+S   55.7572 33.4711 61.5609
+S   55.7099 33.3793 61.5333
+S   55.6110 33.3064 61.4855
+S   55.5368 33.2340 61.4035
+S   55.5439 32.9519 61.2915
+S   55.5513 32.5363 61.2327
+S   55.6938 32.0824 61.3236
+S   55.8161 31.7033 61.3667
+S   55.9142 31.4196 61.4089
+S   56.0151 31.2346 61.3814

1q83_ligand_native_290/MCpath28.xyz ADDED Viewed

	@@ -0,0 +1,107 @@

+105
+105
+S   55.7732 33.5168 61.1774
+S   55.7665 33.5902 61.1469
+S   55.7820 33.6556 61.1026
+S   55.8481 33.6830 61.1244
+S   55.8629 33.6531 61.1244
+S   55.8361 33.6151 61.0869
+S   55.7830 33.5644 61.0955
+S   55.7496 33.5292 61.1844
+S   55.7334 33.5278 61.2088
+S   55.7009 33.6146 61.2025
+S   55.6545 33.7341 61.2554
+S   55.6420 33.8345 61.3108
+S   55.6002 33.9007 61.3351
+S   55.5598 33.9567 61.3524
+S   55.5256 33.9970 61.2869
+S   55.5618 33.9585 61.1848
+S   55.5471 33.8867 61.0544
+S   55.5815 33.8189 60.9746
+S   55.6075 33.7504 60.9048
+S   55.6699 33.6743 60.8184
+S   55.6945 33.5998 60.8003
+S   55.6896 33.5252 60.8375
+S   55.6311 33.4446 60.8101
+S   55.5322 33.4018 60.7018
+S   55.3954 33.4169 60.5854
+S   55.3654 33.4366 60.5080
+S   55.3114 33.4743 60.4285
+S   55.2751 33.5420 60.2995
+S   55.2760 33.5765 60.1852
+S   55.3502 33.5837 60.0863
+S   55.3696 33.5453 60.1277
+S   55.3749 33.4296 60.2281
+S   55.3739 33.3424 60.2225
+S   55.3174 33.3053 60.2216
+S   55.3947 33.2735 60.2562
+S   55.4046 33.3375 60.3600
+S   55.2995 33.3745 60.4141
+S   55.2324 33.3423 60.4618
+S   55.2573 33.3378 60.4085
+S   55.3557 33.2963 60.3142
+S   55.3867 33.2601 60.2865
+S   55.3617 33.2561 60.3360
+S   55.3545 33.3107 60.3058
+S   55.4094 33.3557 60.2387
+S   55.4059 33.3478 60.1869
+S   55.4058 33.4091 60.1516
+S   55.4274 33.5427 60.1629
+S   55.4893 33.6909 60.2330
+S   55.5294 33.7576 60.3285
+S   55.6242 33.7327 60.3739
+S   55.6633 33.7014 60.4321
+S   55.6155 33.7054 60.4849
+S   55.6369 33.6826 60.5320
+S   55.6156 33.5807 60.5066
+S   55.6073 33.4912 60.3948
+S   55.6039 33.4979 60.3737
+S   55.6017 33.5494 60.4764
+S   55.6451 33.5449 60.5025
+S   55.6221 33.5262 60.5521
+S   55.5426 33.4926 60.6022
+S   55.4972 33.4707 60.6588
+S   55.5155 33.4317 60.5854
+S   55.4736 33.4182 60.4470
+S   55.3683 33.4212 60.3455
+S   55.3687 33.4625 60.2844
+S   55.3233 33.4949 60.2629
+S   55.2378 33.5015 60.2417
+S   55.2842 33.4732 60.2065
+S   55.3556 33.4159 60.1714
+S   55.3413 33.3765 60.1042
+S   55.2914 33.3371 60.0789
+S   55.2355 33.3431 60.2190
+S   55.2413 33.4146 60.3967
+S   55.2994 33.5401 60.4708
+S   55.3302 33.6590 60.4874
+S   55.4195 33.7169 60.4652
+S   55.4816 33.7784 60.4596
+S   55.4480 33.7805 60.4973
+S   55.4274 33.8038 60.4984
+S   55.5844 33.9014 60.5023
+S   55.7698 33.9726 60.4881
+S   55.8094 34.0122 60.4748
+S   55.7918 34.0111 60.4324
+S   55.7724 33.9844 60.4639
+S   55.7781 33.9071 60.4972
+S   55.7831 33.7724 60.5169
+S   55.6797 33.5555 60.5302
+S   55.6046 33.3847 60.5309
+S   55.6368 33.2541 60.5864
+S   55.7507 33.0493 60.6692
+S   55.8376 32.5319 60.6872
+S   55.8847 31.9040 60.7007
+S   55.9636 31.4044 60.6846
+S   56.1107 30.9971 60.5904
+S   56.1052 30.7861 60.5376
+S   56.0435 30.6749 60.5477
+S   56.0644 30.6685 60.6180
+S   56.0523 30.7339 60.6990
+S   56.1391 30.8175 60.7417
+S   56.1853 30.8588 60.7330
+S   56.2344 30.8875 60.7871
+S   56.3453 30.8980 60.8448
+S   56.4497 30.8665 60.8601
+S   56.4441 30.8043 60.9405
+S   56.4919 30.7571 60.9967

1q83_ligand_native_290/MCpath29.xyz ADDED Viewed

	@@ -0,0 +1,66 @@

+64
+64
+S   55.6612 33.4605 60.9685
+S   55.6705 33.4494 60.9995
+S   55.6531 33.4549 60.9906
+S   55.5791 33.4735 60.9352
+S   55.5511 33.4461 60.9169
+S   55.5538 33.3964 60.9096
+S   55.6198 33.4013 60.8709
+S   55.6109 33.3998 60.7935
+S   55.6188 33.3717 60.6642
+S   55.5728 33.3679 60.5496
+S   55.5919 33.4134 60.5132
+S   55.6112 33.4737 60.5739
+S   55.5698 33.5432 60.6616
+S   55.5168 33.5984 60.6822
+S   55.4983 33.6893 60.7387
+S   55.5445 33.7307 60.7699
+S   55.5955 33.7499 60.7366
+S   55.5965 33.7494 60.6622
+S   55.6164 33.7077 60.5595
+S   55.6208 33.7256 60.4807
+S   55.5571 33.8028 60.5227
+S   55.5065 33.8711 60.5985
+S   55.5054 33.8805 60.6812
+S   55.5077 33.8432 60.7333
+S   55.4075 33.7670 60.7209
+S   55.4466 33.6702 60.6104
+S   55.6035 33.5595 60.4375
+S   55.7306 33.4355 60.3464
+S   55.7547 33.3051 60.2804
+S   55.7056 33.2219 60.2386
+S   55.6078 33.1083 60.2540
+S   55.5858 32.9081 60.3924
+S   55.6426 32.6970 60.5197
+S   55.7698 32.4924 60.5672
+S   55.8790 32.3110 60.5541
+S   55.8926 32.1091 60.5866
+S   55.8560 31.9288 60.6807
+S   55.7390 31.8043 60.8002
+S   55.6781 31.6974 60.8971
+S   55.6949 31.4965 60.9470
+S   55.6807 31.3514 60.8487
+S   55.6877 31.3000 60.6852
+S   55.7322 31.2665 60.6364
+S   55.7856 31.2897 60.6333
+S   55.8101 31.3443 60.6194
+S   55.7640 31.4061 60.5855
+S   55.6833 31.4282 60.5492
+S   55.6886 31.4514 60.5024
+S   55.7711 31.5106 60.4781
+S   55.7926 31.5624 60.5563
+S   55.6746 31.5087 60.5677
+S   55.5929 31.4204 60.4409
+S   55.6077 31.3254 60.3354
+S   55.5442 31.2743 60.3507
+S   55.4815 31.2676 60.3343
+S   55.4646 31.3019 60.3900
+S   55.4798 31.2915 60.5403
+S   55.5110 31.2253 60.6438
+S   55.6129 31.1070 60.6290
+S   55.7255 30.9378 60.6355
+S   55.7274 30.7742 60.7049
+S   55.7497 30.5871 60.6570
+S   55.7482 30.4027 60.5984
+S   55.7755 30.2007 60.6138

1q83_ligand_native_290/MCpath3.xyz ADDED Viewed

	@@ -0,0 +1,68 @@

+66
+66
+S   55.7463 33.5451 61.0520
+S   55.7044 33.5557 61.0527
+S   55.6707 33.5420 61.1021
+S   55.6690 33.5349 61.2082
+S   55.7010 33.5220 61.2939
+S   55.7149 33.4898 61.2792
+S   55.6279 33.5108 61.2563
+S   55.5625 33.5496 61.2364
+S   55.5129 33.6365 61.2221
+S   55.5483 33.7534 61.1601
+S   55.5780 33.8667 61.0931
+S   55.5939 33.9094 61.0699
+S   55.6021 33.9064 61.0565
+S   55.5731 33.9366 61.0674
+S   55.5866 33.9475 61.1333
+S   55.5672 33.9250 61.1791
+S   55.5439 33.8733 61.1588
+S   55.5376 33.7670 61.1287
+S   55.5280 33.6481 61.0741
+S   55.4928 33.5602 61.0638
+S   55.4222 33.5351 61.1144
+S   55.4351 33.5659 61.1889
+S   55.5748 33.5474 61.2343
+S   55.6976 33.5402 61.2227
+S   55.7123 33.5185 61.2741
+S   55.6946 33.4553 61.3079
+S   55.6296 33.3892 61.2848
+S   55.5623 33.3339 61.3436
+S   55.5286 33.2503 61.4380
+S   55.4717 33.1192 61.5257
+S   55.4313 32.8939 61.4855
+S   55.4388 32.6274 61.3547
+S   55.5082 32.4316 61.3224
+S   55.5812 32.1859 61.3441
+S   55.5961 32.0021 61.2829
+S   55.6171 31.9307 61.1301
+S   55.5882 32.0000 60.9967
+S   55.6783 32.0750 60.8733
+S   55.7721 32.1816 60.6348
+S   55.8482 32.2517 60.3627
+S   55.8967 32.1973 60.1915
+S   55.9667 32.1755 60.1668
+S   55.8937 32.1709 60.2445
+S   55.7984 32.1564 60.3167
+S   55.7976 32.1422 60.2825
+S   55.7685 32.1039 60.2691
+S   55.7807 31.9705 60.3045
+S   55.8204 31.8068 60.3939
+S   55.7900 31.5795 60.5376
+S   55.6531 31.3659 60.5418
+S   55.5753 31.1694 60.4621
+S   55.5792 31.0777 60.4236
+S   55.5710 31.0465 60.4648
+S   55.5161 31.0367 60.4743
+S   55.5860 31.0682 60.4745
+S   55.6462 31.0826 60.3857
+S   55.6369 31.0838 60.3601
+S   55.7108 31.0572 60.4168
+S   55.7551 30.9212 60.4426
+S   55.8595 30.7398 60.4656
+S   55.9465 30.6246 60.4982
+S   56.0504 30.5439 60.5485
+S   56.1433 30.4548 60.6224
+S   56.1871 30.4274 60.6220
+S   56.2950 30.3875 60.6212
+S   56.4319 30.2779 60.6790

1q83_ligand_native_290/MCpath30.xyz ADDED Viewed

	@@ -0,0 +1,59 @@

+57
+57
+S   55.9999 33.6197 61.1392
+S   56.0276 33.5891 61.1767
+S   55.9061 33.5881 61.1993
+S   55.8521 33.5960 61.2390
+S   55.8678 33.5326 61.2368
+S   55.8285 33.4976 61.2505
+S   55.8423 33.5281 61.2472
+S   55.8503 33.6207 61.2439
+S   55.8921 33.6976 61.2166
+S   55.8744 33.7199 61.2224
+S   55.9619 33.7276 61.2115
+S   56.0423 33.7704 61.1881
+S   56.0901 33.8442 61.1896
+S   56.1049 33.8671 61.2013
+S   56.0909 33.8567 61.2564
+S   56.1227 33.8268 61.2930
+S   56.1290 33.7635 61.2961
+S   56.1533 33.7273 61.3090
+S   56.1440 33.6811 61.3193
+S   56.1124 33.6596 61.3435
+S   56.1867 33.6158 61.3002
+S   56.2108 33.6073 61.2962
+S   56.1444 33.5721 61.3844
+S   56.1402 33.5690 61.4778
+S   56.1397 33.6779 61.4912
+S   56.1034 33.7538 61.4711
+S   56.1332 33.7519 61.4301
+S   56.1102 33.7154 61.4204
+S   56.1065 33.5981 61.4178
+S   56.1529 33.4804 61.4468
+S   56.1704 33.4234 61.4462
+S   56.2314 33.3565 61.3901
+S   56.3182 33.3307 61.3336
+S   56.3852 33.3238 61.2711
+S   56.3917 33.3176 61.2733
+S   56.4029 33.2756 61.2340
+S   56.4354 33.3073 61.2294
+S   56.4556 33.3021 61.2633
+S   56.4383 33.3314 61.4144
+S   56.4525 33.4457 61.6037
+S   56.4304 33.5995 61.7041
+S   56.4265 33.6210 61.7441
+S   56.5498 33.6176 61.7245
+S   56.6636 33.6473 61.7293
+S   56.6925 33.6841 61.7371
+S   56.7347 33.7087 61.6980
+S   56.8274 33.6361 61.6417
+S   56.8991 33.5044 61.6444
+S   56.7894 33.4207 61.6768
+S   56.7609 33.3235 61.6348
+S   56.7637 33.2919 61.5839
+S   56.7131 33.2994 61.5446
+S   56.6779 33.2580 61.5147
+S   56.5986 33.1386 61.4693
+S   56.4050 32.8642 61.3878
+S   56.2997 32.4234 61.2957
+S   56.3141 31.9276 61.1963

1q83_ligand_native_290/MCpath31.xyz ADDED Viewed

	@@ -0,0 +1,92 @@

+90
+90
+S   55.6890 33.3678 60.9928
+S   55.6696 33.4709 60.9799
+S   55.5843 33.5695 60.9413
+S   55.5035 33.6130 60.8964
+S   55.5284 33.6088 60.8843
+S   55.5360 33.6047 60.8418
+S   55.5388 33.6187 60.8220
+S   55.5686 33.6296 60.7950
+S   55.5867 33.6405 60.7834
+S   55.5872 33.6425 60.7925
+S   55.6164 33.6356 60.8591
+S   55.5808 33.5980 60.8978
+S   55.5311 33.5221 60.8742
+S   55.5967 33.4414 60.8530
+S   55.6666 33.4112 60.7313
+S   55.7413 33.4836 60.5913
+S   55.8244 33.5940 60.5025
+S   55.8146 33.6590 60.5367
+S   55.7239 33.7266 60.6357
+S   55.6097 33.7333 60.7663
+S   55.5626 33.6673 60.8183
+S   55.5468 33.6410 60.8089
+S   55.5709 33.6212 60.7477
+S   55.6361 33.4854 60.6833
+S   55.6152 33.3413 60.6222
+S   55.5620 33.2754 60.5456
+S   55.4592 33.2291 60.4611
+S   55.3678 33.0875 60.3751
+S   55.3950 32.9617 60.3737
+S   55.5558 32.8341 60.4021
+S   55.6411 32.7177 60.4228
+S   55.6325 32.5899 60.3589
+S   55.6786 32.3985 60.2936
+S   55.6760 32.2236 60.3085
+S   55.6745 32.0094 60.3008
+S   55.6876 31.9175 60.3141
+S   55.6586 31.9281 60.4583
+S   55.5736 31.9870 60.7007
+S   55.4573 32.0570 60.8740
+S   55.3234 32.1221 60.9091
+S   55.2378 32.1442 60.9161
+S   55.2094 32.1523 60.8736
+S   55.2427 32.1280 60.8101
+S   55.2724 32.1053 60.6866
+S   55.2638 32.0377 60.6544
+S   55.2594 31.9622 60.6219
+S   55.3084 31.8879 60.6211
+S   55.3306 31.7485 60.6848
+S   55.3925 31.5944 60.7510
+S   55.4787 31.4497 60.7486
+S   55.6315 31.2423 60.7018
+S   55.7453 31.0352 60.6255
+S   55.7837 30.9039 60.5866
+S   55.7587 30.8942 60.5837
+S   55.7631 30.8553 60.5933
+S   55.7301 30.8782 60.6026
+S   55.7640 30.9106 60.6527
+S   55.8125 30.9440 60.6816
+S   55.7915 30.8821 60.6606
+S   55.7312 30.7618 60.6064
+S   55.6967 30.6811 60.5816
+S   55.6967 30.6499 60.5474
+S   55.7436 30.5960 60.5422
+S   55.6956 30.5000 60.5423
+S   55.6425 30.4695 60.5363
+S   55.6387 30.4605 60.5577
+S   55.6741 30.4607 60.5412
+S   55.6987 30.4579 60.5444
+S   55.7043 30.5002 60.5428
+S   55.6944 30.4888 60.5966
+S   55.7307 30.4606 60.6664
+S   55.7643 30.4950 60.6898
+S   55.8638 30.6145 60.6434
+S   55.9792 30.7301 60.6115
+S   56.0966 30.7500 60.6454
+S   56.2158 30.7772 60.6671
+S   56.4221 30.7809 60.6499
+S   56.6304 30.8184 60.6229
+S   56.7726 30.8422 60.6804
+S   56.8592 30.7943 60.6827
+S   56.9131 30.7200 60.6987
+S   56.9359 30.7124 60.7178
+S   57.0354 30.7112 60.7559
+S   57.1560 30.7491 60.7334
+S   57.2909 30.8078 60.6755
+S   57.3901 30.8670 60.6433
+S   57.3967 30.9202 60.6959
+S   57.4013 31.0010 60.7744
+S   57.4773 31.0529 60.8857
+S   57.5446 31.0509 61.0104

1q83_ligand_native_290/MCpath32.xyz ADDED Viewed

	@@ -0,0 +1,73 @@

+71
+71
+S   55.9501 33.6295 61.1907
+S   55.9354 33.6424 61.0981
+S   55.8446 33.6882 61.0067
+S   55.7734 33.6917 60.9872
+S   55.7842 33.6455 60.9976
+S   55.7694 33.6256 61.0331
+S   55.7849 33.6832 61.0691
+S   55.8524 33.7358 61.1124
+S   55.8161 33.7183 61.1606
+S   55.7719 33.6531 61.1800
+S   55.7291 33.5931 61.1373
+S   55.6804 33.5511 61.0787
+S   55.6614 33.4840 61.0631
+S   55.6469 33.4123 61.1207
+S   55.6240 33.4238 61.1805
+S   55.5832 33.4581 61.2665
+S   55.6280 33.5619 61.3844
+S   55.6706 33.6113 61.4759
+S   55.5945 33.5535 61.5159
+S   55.5473 33.5382 61.5428
+S   55.5249 33.5524 61.5836
+S   55.5296 33.5708 61.5897
+S   55.5180 33.5188 61.5885
+S   55.5308 33.4578 61.6262
+S   55.4990 33.4136 61.6754
+S   55.4177 33.3491 61.7505
+S   55.3940 33.2512 61.7532
+S   55.3920 33.1836 61.7794
+S   55.4430 33.0016 61.8173
+S   55.5315 32.7758 61.7510
+S   55.5595 32.5229 61.6525
+S   55.5321 32.2179 61.5844
+S   55.5248 31.8771 61.5232
+S   55.5637 31.6959 61.4184
+S   55.6084 31.6281 61.2659
+S   55.5918 31.5489 61.1315
+S   55.5104 31.4296 61.0524
+S   55.5177 31.3418 61.0502
+S   55.6020 31.2990 61.1074
+S   55.5964 31.3118 61.1867
+S   55.5379 31.3245 61.2979
+S   55.5398 31.3466 61.3973
+S   55.6167 31.3933 61.4906
+S   55.6743 31.4005 61.5631
+S   55.7027 31.3748 61.6152
+S   55.6457 31.3379 61.5409
+S   55.6446 31.3045 61.4969
+S   55.6910 31.3229 61.4520
+S   55.6582 31.3562 61.4371
+S   55.5055 31.4042 61.4905
+S   55.3906 31.4586 61.4974
+S   55.2925 31.5670 61.4906
+S   55.3258 31.6989 61.5880
+S   55.4496 31.8142 61.6953
+S   55.4802 31.8071 61.7413
+S   55.5570 31.6701 61.7373
+S   55.5938 31.4851 61.6846
+S   55.6428 31.3313 61.6396
+S   55.6238 31.2624 61.7066
+S   55.6026 31.1858 61.7587
+S   55.5710 31.1173 61.7838
+S   55.5773 31.0792 61.7934
+S   55.5311 31.0197 61.8139
+S   55.5350 30.8946 61.7696
+S   55.5536 30.8119 61.6994
+S   55.5139 30.7620 61.6689
+S   55.5524 30.6729 61.6186
+S   55.6337 30.5883 61.5504
+S   55.6599 30.5319 61.4011
+S   55.7243 30.4119 61.3085
+S   55.7006 30.2308 61.2179

1q83_ligand_native_290/MCpath33.xyz ADDED Viewed

	@@ -0,0 +1,75 @@

+73
+73
+S   55.5819 33.3703 61.0704
+S   55.6196 33.4174 61.1039
+S   55.5616 33.5311 61.0261
+S   55.5096 33.6210 60.9449
+S   55.5591 33.6583 60.9204
+S   55.6299 33.6477 60.8865
+S   55.5560 33.5329 60.8680
+S   55.4991 33.4363 60.8591
+S   55.4739 33.4115 60.8347
+S   55.3728 33.4764 60.8421
+S   55.3167 33.5398 60.8341
+S   55.2256 33.6075 60.8002
+S   55.1750 33.6247 60.7816
+S   55.2611 33.6261 60.7779
+S   55.3842 33.6198 60.7583
+S   55.4043 33.6050 60.8275
+S   55.4805 33.5554 60.8789
+S   55.5594 33.5460 60.8394
+S   55.5977 33.5875 60.8004
+S   55.6033 33.6502 60.7586
+S   55.6437 33.6611 60.7123
+S   55.6557 33.6899 60.6988
+S   55.6717 33.7323 60.7042
+S   55.6304 33.7448 60.7486
+S   55.5892 33.7913 60.8095
+S   55.5488 33.7500 60.8502
+S   55.4370 33.6438 60.8988
+S   55.3918 33.5515 60.8277
+S   55.4073 33.5254 60.7497
+S   55.3171 33.5119 60.6373
+S   55.3548 33.4293 60.5375
+S   55.4545 33.2981 60.4952
+S   55.4726 33.2124 60.4952
+S   55.5082 33.0897 60.4899
+S   55.5133 32.8787 60.4706
+S   55.4982 32.6676 60.4763
+S   55.5190 32.4408 60.5364
+S   55.5324 32.1366 60.6095
+S   55.6064 31.9563 60.7402
+S   55.6794 31.8513 60.9031
+S   55.7285 31.8388 61.0150
+S   55.6954 31.8829 61.1501
+S   55.5719 31.9622 61.2192
+S   55.4813 32.0273 61.2670
+S   55.4447 32.0183 61.3574
+S   55.3562 31.9534 61.4711
+S   55.2230 31.8850 61.6025
+S   55.1549 31.8413 61.6737
+S   55.1221 31.8186 61.7176
+S   55.1575 31.7537 61.7109
+S   55.2122 31.6280 61.6412
+S   55.3804 31.4677 61.5437
+S   55.5564 31.2887 61.4505
+S   55.6459 31.1133 61.4342
+S   55.7007 31.0504 61.4334
+S   55.6627 31.0343 61.4453
+S   55.6129 31.1336 61.4515
+S   55.5290 31.2965 61.3410
+S   55.5240 31.4462 61.3298
+S   55.5445 31.5444 61.3820
+S   55.6962 31.5491 61.4296
+S   55.7561 31.4845 61.4626
+S   55.7386 31.4593 61.4625
+S   55.7624 31.4986 61.5006
+S   55.7714 31.4785 61.5487
+S   55.7577 31.3997 61.6002
+S   55.6811 31.3010 61.6560
+S   55.6131 31.2532 61.6991
+S   55.6096 31.1231 61.7211
+S   55.6768 30.9317 61.5931
+S   55.7351 30.6622 61.4866
+S   55.7567 30.3246 61.4925
+S   55.7365 30.0784 61.6048

1q83_ligand_native_290/MCpath34.xyz ADDED Viewed

	@@ -0,0 +1,94 @@

+92
+92
+S   55.8181 33.6554 61.2203
+S   55.7604 33.6047 61.2048
+S   55.7062 33.5187 61.2239
+S   55.7018 33.4500 61.2829
+S   55.7464 33.4104 61.3185
+S   55.7117 33.4044 61.2299
+S   55.6603 33.4428 61.1281
+S   55.6281 33.4748 61.0979
+S   55.6179 33.4962 61.0821
+S   55.5684 33.5031 61.1210
+S   55.4776 33.4367 61.1068
+S   55.4437 33.3366 61.1884
+S   55.4001 33.2998 61.2008
+S   55.4861 33.2766 61.1749
+S   55.5847 33.2427 61.1520
+S   55.6170 33.2969 61.1335
+S   55.5960 33.3567 61.1070
+S   55.5813 33.3933 61.1419
+S   55.5349 33.4752 61.1317
+S   55.4790 33.5209 61.0994
+S   55.4617 33.5467 61.1543
+S   55.4664 33.5559 61.2575
+S   55.3977 33.4935 61.2659
+S   55.4506 33.4606 61.2675
+S   55.5294 33.4389 61.2852
+S   55.5836 33.3876 61.3402
+S   55.6488 33.3882 61.4302
+S   55.5842 33.4352 61.5501
+S   55.5636 33.4624 61.6072
+S   55.5727 33.5051 61.5225
+S   55.4918 33.5557 61.4065
+S   55.4922 33.5642 61.3278
+S   55.5287 33.5866 61.3455
+S   55.6148 33.5905 61.4979
+S   55.6377 33.6451 61.6314
+S   55.6006 33.6763 61.7037
+S   55.6377 33.7653 61.7087
+S   55.6633 33.7910 61.6272
+S   55.6718 33.7991 61.6470
+S   55.6858 33.8105 61.6497
+S   55.6079 33.7823 61.6853
+S   55.5722 33.7571 61.6901
+S   55.5099 33.7609 61.6525
+S   55.4556 33.7411 61.6272
+S   55.5314 33.7141 61.5685
+S   55.5229 33.6613 61.5003
+S   55.4327 33.5759 61.4522
+S   55.4447 33.4624 61.4571
+S   55.4027 33.2806 61.5152
+S   55.3075 33.0307 61.4755
+S   55.3233 32.6431 61.4208
+S   55.3595 32.2156 61.4799
+S   55.4298 31.8843 61.6206
+S   55.4069 31.7038 61.7117
+S   55.4617 31.5823 61.6904
+S   55.5667 31.4811 61.5962
+S   55.6644 31.3803 61.4922
+S   55.7577 31.3088 61.4658
+S   55.8227 31.2790 61.5074
+S   55.8311 31.2596 61.4999
+S   55.7931 31.2106 61.4245
+S   55.7535 31.2524 61.3885
+S   55.7183 31.3239 61.4436
+S   55.6479 31.3488 61.4832
+S   55.5926 31.2663 61.4311
+S   55.5503 31.1185 61.3736
+S   55.5003 31.0422 61.3589
+S   55.4976 31.0417 61.3436
+S   55.5442 31.1110 61.3914
+S   55.5574 31.2497 61.4022
+S   55.5979 31.3632 61.3950
+S   55.6453 31.4920 61.2844
+S   55.6197 31.5713 61.1918
+S   55.6008 31.5281 61.1876
+S   55.6029 31.4975 61.2312
+S   55.6050 31.4120 61.3075
+S   55.5642 31.3255 61.3759
+S   55.5252 31.2723 61.4272
+S   55.6099 31.2550 61.4938
+S   55.6747 31.1776 61.5303
+S   55.6028 31.0217 61.5538
+S   55.5866 30.8707 61.5825
+S   55.5513 30.7561 61.6075
+S   55.4682 30.6936 61.6706
+S   55.4358 30.6928 61.6687
+S   55.4562 30.6807 61.6750
+S   55.4978 30.6443 61.7205
+S   55.5383 30.5966 61.6819
+S   55.6170 30.5408 61.5818
+S   55.7192 30.4378 61.5156
+S   55.7395 30.2943 61.4067
+S   55.6533 30.2313 61.3952

1q83_ligand_native_290/MCpath35.xyz ADDED Viewed

	@@ -0,0 +1,106 @@

+104
+104
+S   55.7575 33.5560 60.8844
+S   55.7106 33.6100 60.8861
+S   55.7328 33.6946 60.9080
+S   55.7894 33.7034 60.9214
+S   55.7965 33.7046 60.9247
+S   55.8096 33.7007 60.9266
+S   55.8437 33.6536 60.9123
+S   55.8051 33.6150 60.8172
+S   55.7842 33.5798 60.6985
+S   55.7836 33.5511 60.6272
+S   55.7777 33.5604 60.6173
+S   55.7286 33.5509 60.6182
+S   55.7454 33.5860 60.6763
+S   55.7247 33.6456 60.6935
+S   55.7210 33.6960 60.6113
+S   55.6721 33.7955 60.5333
+S   55.6854 33.8637 60.4533
+S   55.7379 33.8889 60.3518
+S   55.6332 33.8976 60.3144
+S   55.5518 33.8757 60.4116
+S   55.4360 33.7780 60.5055
+S   55.3407 33.6600 60.5895
+S   55.3147 33.5924 60.6427
+S   55.2931 33.5406 60.7105
+S   55.3460 33.4554 60.7195
+S   55.3934 33.4117 60.7800
+S   55.3972 33.4112 60.8238
+S   55.3894 33.4484 60.8247
+S   55.4824 33.5122 60.8136
+S   55.4540 33.5579 60.7038
+S   55.4519 33.5766 60.5577
+S   55.5176 33.5371 60.4523
+S   55.5549 33.5118 60.3907
+S   55.6057 33.5346 60.3436
+S   55.5572 33.6010 60.4027
+S   55.5445 33.6935 60.4471
+S   55.5663 33.7865 60.4829
+S   55.5757 33.7843 60.4021
+S   55.5050 33.6846 60.3112
+S   55.4404 33.5661 60.3208
+S   55.4080 33.5353 60.3215
+S   55.4066 33.5487 60.2297
+S   55.4315 33.5439 60.2135
+S   55.4628 33.5000 60.2505
+S   55.5280 33.4678 60.3074
+S   55.6197 33.4211 60.3595
+S   55.6268 33.4382 60.3211
+S   55.5450 33.4219 60.3495
+S   55.4208 33.3377 60.4250
+S   55.3100 33.3158 60.4629
+S   55.2779 33.3993 60.4877
+S   55.1895 33.4824 60.4290
+S   55.1608 33.6005 60.3525
+S   55.2151 33.7049 60.3098
+S   55.2910 33.7742 60.3546
+S   55.2787 33.8041 60.3824
+S   55.2659 33.8049 60.3856
+S   55.3407 33.8377 60.4140
+S   55.4987 33.8445 60.5264
+S   55.5021 33.7370 60.6383
+S   55.5565 33.6244 60.6830
+S   55.5484 33.5360 60.7445
+S   55.4302 33.4300 60.8385
+S   55.4125 33.3051 60.8457
+S   55.4308 33.2346 60.8339
+S   55.5074 33.0188 60.8423
+S   55.5879 32.5683 60.8146
+S   55.7122 32.0563 60.7461
+S   55.8419 31.6772 60.7268
+S   55.8795 31.5468 60.7426
+S   55.8280 31.5593 60.6988
+S   55.8268 31.5449 60.6169
+S   55.8442 31.5045 60.5779
+S   55.8250 31.4934 60.6268
+S   55.7185 31.5276 60.6992
+S   55.6269 31.5316 60.8466
+S   55.5611 31.4696 60.9564
+S   55.5406 31.4192 60.9973
+S   55.5390 31.4014 61.0173
+S   55.5682 31.4468 61.0558
+S   55.5575 31.5346 61.1592
+S   55.5467 31.6335 61.2801
+S   55.6033 31.6977 61.4292
+S   55.6019 31.7351 61.5199
+S   55.4641 31.7347 61.6479
+S   55.3473 31.6936 61.8470
+S   55.3155 31.6558 61.9812
+S   55.2806 31.6224 62.0670
+S   55.2224 31.5873 62.1972
+S   55.1466 31.6333 62.3269
+S   55.1614 31.7408 62.3917
+S   55.1317 31.8375 62.3645
+S   55.0921 31.8959 62.2732
+S   55.0805 31.8809 62.1403
+S   55.0885 31.8905 62.1124
+S   55.1732 31.9280 62.0953
+S   55.2354 31.8900 62.0923
+S   55.2834 31.8194 62.0553
+S   55.3036 31.7718 62.0851
+S   55.3380 31.6935 62.1969
+S   55.3294 31.6101 62.2316
+S   55.3639 31.4742 62.2530
+S   55.3957 31.3110 62.2938
+S   55.4414 31.2437 62.3089

1q83_ligand_native_290/MCpath36.xyz ADDED Viewed

	@@ -0,0 +1,79 @@

+77
+77
+S   55.8275 33.4902 60.9252
+S   55.7646 33.4808 60.9191
+S   55.6535 33.4608 60.9661
+S   55.6260 33.3989 60.9534
+S   55.6352 33.3696 60.9445
+S   55.6764 33.3771 60.9388
+S   55.6653 33.3990 60.9299
+S   55.6826 33.4300 60.8595
+S   55.6983 33.4731 60.7553
+S   55.6769 33.5060 60.6683
+S   55.6408 33.5266 60.6333
+S   55.5739 33.5272 60.6512
+S   55.5171 33.5488 60.6932
+S   55.4859 33.5597 60.6534
+S   55.4682 33.5429 60.5940
+S   55.5681 33.5247 60.6665
+S   55.6593 33.5145 60.7718
+S   55.6724 33.5848 60.8532
+S   55.7029 33.6161 60.8526
+S   55.7339 33.6359 60.7751
+S   55.7300 33.6495 60.7421
+S   55.7056 33.6104 60.7189
+S   55.6066 33.5711 60.7328
+S   55.4667 33.5562 60.8007
+S   55.3529 33.5848 60.8562
+S   55.3618 33.5914 60.8439
+S   55.3921 33.5911 60.7050
+S   55.4517 33.6488 60.5629
+S   55.5544 33.6949 60.5304
+S   55.5496 33.6957 60.5255
+S   55.4862 33.6819 60.4644
+S   55.5079 33.7018 60.4580
+S   55.4848 33.6912 60.4979
+S   55.5097 33.6606 60.5341
+S   55.4828 33.5998 60.5151
+S   55.5171 33.5361 60.5015
+S   55.4895 33.5377 60.5375
+S   55.4334 33.5363 60.5725
+S   55.4524 33.5709 60.6223
+S   55.3886 33.6376 60.6178
+S   55.4160 33.7097 60.6025
+S   55.4813 33.7845 60.6883
+S   55.4100 33.8313 60.7789
+S   55.3630 33.8187 60.7430
+S   55.3969 33.8173 60.7176
+S   55.4111 33.8005 60.7083
+S   55.4734 33.7371 60.6350
+S   55.5561 33.5791 60.5954
+S   55.5060 33.4801 60.5978
+S   55.4428 33.3633 60.5506
+S   55.3697 33.1299 60.4990
+S   55.4140 32.7763 60.4667
+S   55.4243 32.3922 60.4729
+S   55.5225 32.0142 60.6306
+S   55.6246 31.8185 60.7869
+S   55.7292 31.7371 60.8227
+S   55.7761 31.7126 60.7504
+S   55.8197 31.7489 60.7036
+S   55.7570 31.7908 60.7713
+S   55.7500 31.7668 60.8294
+S   55.7560 31.7192 60.8821
+S   55.7647 31.7067 60.8625
+S   55.6975 31.7267 60.7596
+S   55.6518 31.7124 60.6389
+S   55.6694 31.6865 60.5250
+S   55.5755 31.6900 60.4885
+S   55.5056 31.6870 60.5483
+S   55.4725 31.6769 60.6681
+S   55.5018 31.6337 60.8107
+S   55.4979 31.6047 60.9391
+S   55.4596 31.5192 60.9917
+S   55.4948 31.4519 61.1046
+S   55.4236 31.4046 61.3014
+S   55.3787 31.3792 61.4749
+S   55.5010 31.3547 61.6538
+S   55.5996 31.3094 61.8650
+S   55.5663 31.2579 62.0098

1q83_ligand_native_290/MCpath37.xyz ADDED Viewed

	@@ -0,0 +1,87 @@

+85
+85
+S   55.6688 33.4961 61.0826
+S   55.6542 33.5316 61.0407
+S   55.6126 33.5924 61.0125
+S   55.5962 33.6486 60.9373
+S   55.6178 33.6718 60.8566
+S   55.6151 33.7021 60.8119
+S   55.5831 33.6900 60.7678
+S   55.5905 33.6724 60.8122
+S   55.5369 33.6664 60.8456
+S   55.5048 33.6039 60.7546
+S   55.4760 33.5059 60.6401
+S   55.5034 33.4516 60.5789
+S   55.5097 33.4318 60.5898
+S   55.4654 33.4702 60.6061
+S   55.4751 33.5302 60.5677
+S   55.4866 33.5776 60.5604
+S   55.4420 33.6414 60.5595
+S   55.3945 33.6872 60.5351
+S   55.3812 33.7896 60.5408
+S   55.3659 33.8924 60.5751
+S   55.4626 33.9382 60.5439
+S   55.4653 33.9729 60.4693
+S   55.4824 33.9598 60.4621
+S   55.4617 33.9068 60.4997
+S   55.4609 33.8951 60.4983
+S   55.4799 33.8805 60.4760
+S   55.4690 33.8738 60.4619
+S   55.4069 33.7917 60.4619
+S   55.3629 33.7464 60.4212
+S   55.3236 33.6888 60.3369
+S   55.3604 33.6456 60.3167
+S   55.4027 33.5539 60.4021
+S   55.4307 33.4686 60.4999
+S   55.3895 33.3955 60.5235
+S   55.3485 33.3646 60.5207
+S   55.4000 33.3372 60.5161
+S   55.5147 33.3168 60.5647
+S   55.5630 33.2747 60.5880
+S   55.6131 33.2717 60.5530
+S   55.6166 33.2856 60.5292
+S   55.6813 33.2606 60.5427
+S   55.7355 33.2758 60.5425
+S   55.7553 33.2843 60.5382
+S   55.7854 33.2466 60.5208
+S   55.7959 33.1512 60.5218
+S   55.7717 32.8699 60.5283
+S   55.7683 32.5162 60.5210
+S   55.7321 32.1647 60.4657
+S   55.7537 31.9786 60.4074
+S   55.7315 31.8746 60.3443
+S   55.7715 31.7668 60.3771
+S   55.8219 31.6555 60.4268
+S   55.8716 31.6241 60.5028
+S   55.9474 31.6091 60.5957
+S   56.0365 31.5897 60.6000
+S   56.1397 31.6108 60.6202
+S   56.2417 31.6391 60.5852
+S   56.3338 31.6660 60.5026
+S   56.3284 31.7123 60.5285
+S   56.3620 31.7745 60.5729
+S   56.3731 31.8245 60.5582
+S   56.3960 31.8154 60.5571
+S   56.5156 31.7400 60.6409
+S   56.5869 31.6634 60.7139
+S   56.6619 31.4869 60.6840
+S   56.6627 31.3924 60.6272
+S   56.6558 31.3602 60.6004
+S   56.5865 31.3388 60.6144
+S   56.6089 31.2844 60.6518
+S   56.6583 31.2153 60.6536
+S   56.5514 31.1349 60.6619
+S   56.4459 31.0784 60.6893
+S   56.3989 31.0740 60.7651
+S   56.4039 31.0771 60.8567
+S   56.3990 31.0475 60.8662
+S   56.3943 30.9588 60.8311
+S   56.4223 30.8678 60.8607
+S   56.4331 30.7757 60.8737
+S   56.4503 30.6847 60.7983
+S   56.4398 30.6188 60.7177
+S   56.5137 30.5426 60.6663
+S   56.6063 30.4778 60.6435
+S   56.5301 30.4725 60.6734
+S   56.4887 30.3772 60.7392
+S   56.5151 30.2749 60.7254

1q83_ligand_native_290/MCpath38.xyz ADDED Viewed

	@@ -0,0 +1,92 @@

+90
+90
+S   55.8389 33.7864 61.2362
+S   55.7940 33.7381 61.1930
+S   55.8026 33.6914 61.1638
+S   55.8018 33.7061 61.1082
+S   55.7885 33.7509 61.0731
+S   55.7758 33.7224 61.0313
+S   55.7553 33.6808 61.0572
+S   55.7232 33.6770 61.1072
+S   55.6969 33.6786 61.1328
+S   55.7131 33.6709 61.2212
+S   55.6720 33.6090 61.2915
+S   55.6754 33.5880 61.3018
+S   55.7279 33.5897 61.3355
+S   55.7229 33.5773 61.4091
+S   55.7305 33.5385 61.3950
+S   55.7864 33.5210 61.3952
+S   55.7978 33.5708 61.3575
+S   55.7603 33.6266 61.3005
+S   55.7135 33.6300 61.2494
+S   55.6811 33.5482 61.2352
+S   55.6168 33.5211 61.2649
+S   55.5316 33.4786 61.2987
+S   55.5164 33.4462 61.3562
+S   55.4858 33.4878 61.4090
+S   55.4972 33.5421 61.4275
+S   55.4770 33.5716 61.4085
+S   55.4254 33.6291 61.3435
+S   55.3609 33.6495 61.3196
+S   55.2533 33.5871 61.2994
+S   55.2488 33.5149 61.3380
+S   55.3561 33.4319 61.3346
+S   55.4352 33.3862 61.3040
+S   55.4467 33.3744 61.3227
+S   55.4549 33.3968 61.3563
+S   55.5025 33.4135 61.3383
+S   55.5743 33.4659 61.2838
+S   55.6123 33.4592 61.3050
+S   55.6318 33.4482 61.3051
+S   55.5759 33.4834 61.2555
+S   55.4411 33.5553 61.2403
+S   55.3186 33.6538 61.2753
+S   55.3379 33.7002 61.3421
+S   55.3782 33.6961 61.3946
+S   55.3406 33.7092 61.3913
+S   55.3321 33.6513 61.3562
+S   55.3273 33.5547 61.4152
+S   55.2729 33.4635 61.4806
+S   55.2205 33.3839 61.5725
+S   55.2614 33.3638 61.6630
+S   55.3499 33.3376 61.7118
+S   55.3647 33.2777 61.7113
+S   55.3892 33.2477 61.7684
+S   55.3489 33.2736 61.7761
+S   55.3675 33.2736 61.7389
+S   55.4867 33.2686 61.6981
+S   55.5653 33.2269 61.6978
+S   55.5711 33.0227 61.7343
+S   55.6078 32.6615 61.8212
+S   55.5642 32.2090 61.8311
+S   55.6189 31.9231 61.7262
+S   55.6354 31.7735 61.5817
+S   55.6572 31.6493 61.4908
+S   55.6911 31.4940 61.4329
+S   55.6892 31.3484 61.3781
+S   55.6809 31.1925 61.3304
+S   55.6666 31.0692 61.2793
+S   55.6297 31.0304 61.3000
+S   55.5495 31.1381 61.2936
+S   55.5052 31.2590 61.3122
+S   55.4765 31.2489 61.3685
+S   55.4514 31.2680 61.4360
+S   55.5055 31.2696 61.4599
+S   55.5755 31.2176 61.4364
+S   55.5844 31.1684 61.4333
+S   55.5994 31.1944 61.3867
+S   55.5994 31.1913 61.3263
+S   55.6008 31.1541 61.2745
+S   55.5564 31.1638 61.3166
+S   55.5096 31.1870 61.4180
+S   55.5376 31.1558 61.3872
+S   55.5664 31.0441 61.3602
+S   55.6607 30.9641 61.3374
+S   55.7259 30.8543 61.3739
+S   55.7177 30.7582 61.4848
+S   55.7168 30.7017 61.5750
+S   55.6814 30.6506 61.6735
+S   55.7281 30.5735 61.7263
+S   55.7297 30.4648 61.7104
+S   55.6725 30.3691 61.6963
+S   55.7247 30.2717 61.6949

1q83_ligand_native_290/MCpath39.xyz ADDED Viewed

	@@ -0,0 +1,75 @@

+73
+73
+S   55.6598 33.5341 60.8903
+S   55.6399 33.5853 60.8804
+S   55.6598 33.6919 60.9022
+S   55.6629 33.7350 60.8811
+S   55.6675 33.7132 60.8279
+S   55.6591 33.6696 60.7737
+S   55.7085 33.7078 60.7860
+S   55.7254 33.7166 60.8285
+S   55.6521 33.6631 60.8646
+S   55.5780 33.5876 60.8476
+S   55.6731 33.4910 60.8168
+S   55.7160 33.4679 60.7940
+S   55.7202 33.4852 60.8071
+S   55.6846 33.5145 60.8539
+S   55.7002 33.5784 60.8887
+S   55.7114 33.6802 60.8831
+S   55.7174 33.7106 60.8621
+S   55.6644 33.7264 60.8638
+S   55.6308 33.7476 60.8232
+S   55.6737 33.8197 60.7696
+S   55.6877 33.8833 60.6964
+S   55.6647 33.8940 60.6751
+S   55.6874 33.8200 60.6864
+S   55.6779 33.7325 60.6769
+S   55.6714 33.6525 60.6582
+S   55.6492 33.5613 60.6112
+S   55.5894 33.5251 60.5020
+S   55.5586 33.4961 60.4457
+S   55.4393 33.5316 60.4683
+S   55.3960 33.6076 60.5393
+S   55.3539 33.6788 60.6270
+S   55.2725 33.7143 60.6825
+S   55.2553 33.6900 60.6095
+S   55.3266 33.6214 60.5296
+S   55.4404 33.6042 60.4948
+S   55.5200 33.6087 60.4522
+S   55.5235 33.5828 60.4327
+S   55.5596 33.5400 60.4674
+S   55.4723 33.5162 60.5183
+S   55.4477 33.4180 60.5112
+S   55.4437 33.3022 60.5076
+S   55.4649 33.1855 60.5207
+S   55.5291 32.9255 60.5517
+S   55.6035 32.5615 60.5111
+S   55.6481 32.1302 60.4785
+S   55.6548 31.8031 60.4864
+S   55.7239 31.6045 60.5440
+S   55.7633 31.4878 60.6651
+S   55.8327 31.4862 60.7763
+S   55.8432 31.5723 60.7963
+S   55.8233 31.6493 60.8464
+S   55.6846 31.6820 60.8689
+S   55.5199 31.6824 60.7792
+S   55.4513 31.6778 60.6954
+S   55.4376 31.6041 60.6779
+S   55.4462 31.5150 60.6276
+S   55.4946 31.4598 60.5488
+S   55.5056 31.4443 60.5156
+S   55.4640 31.3980 60.5401
+S   55.4428 31.3562 60.5948
+S   55.5252 31.2459 60.6205
+S   55.6998 31.1855 60.6789
+S   55.7620 31.1187 60.7278
+S   55.8635 31.0483 60.8530
+S   55.9556 30.9931 60.9033
+S   55.9967 30.9494 60.8797
+S   56.0563 30.9122 60.8391
+S   56.1309 30.8938 60.8405
+S   56.1746 30.8246 60.7573
+S   56.2421 30.7466 60.6600
+S   56.2717 30.6126 60.6297
+S   56.3222 30.4391 60.6684
+S   56.3102 30.2452 60.7289

1q83_ligand_native_290/MCpath4.xyz ADDED Viewed

	@@ -0,0 +1,99 @@

+97
+97
+S   55.6124 33.3668 61.0884
+S   55.6071 33.3713 61.0101
+S   55.5319 33.3660 60.8749
+S   55.4779 33.3346 60.7562
+S   55.4790 33.3697 60.7000
+S   55.4838 33.4448 60.7286
+S   55.4623 33.5271 60.8224
+S   55.4256 33.5548 60.9299
+S   55.4373 33.4830 60.9512
+S   55.4520 33.3967 60.8610
+S   55.4508 33.3645 60.7793
+S   55.5165 33.3667 60.7776
+S   55.5072 33.3615 60.7442
+S   55.4190 33.3766 60.7119
+S   55.3780 33.3810 60.6626
+S   55.4142 33.3941 60.6470
+S   55.4392 33.4011 60.7128
+S   55.4100 33.4970 60.7396
+S   55.4073 33.5973 60.7115
+S   55.3861 33.7434 60.6691
+S   55.4631 33.8542 60.6037
+S   55.5100 33.8584 60.5695
+S   55.5148 33.8209 60.6178
+S   55.4916 33.7413 60.6650
+S   55.4922 33.5925 60.6290
+S   55.4751 33.4784 60.6842
+S   55.3943 33.4026 60.7855
+S   55.3745 33.3638 60.8046
+S   55.4340 33.3291 60.7683
+S   55.5409 33.2801 60.8259
+S   55.5840 33.2740 60.8720
+S   55.5517 33.3169 60.8063
+S   55.5106 33.3671 60.7490
+S   55.4302 33.4810 60.7090
+S   55.5122 33.5516 60.6183
+S   55.6127 33.5481 60.5107
+S   55.6126 33.5054 60.3943
+S   55.6441 33.5032 60.3037
+S   55.6472 33.4719 60.2456
+S   55.6137 33.3632 60.2405
+S   55.5837 33.2912 60.2409
+S   55.5790 33.2832 60.3637
+S   55.4904 33.3184 60.4957
+S   55.4780 33.4513 60.5295
+S   55.5080 33.5365 60.5255
+S   55.5642 33.5936 60.5583
+S   55.6401 33.6191 60.5468
+S   55.5663 33.6493 60.4649
+S   55.4774 33.6812 60.3614
+S   55.4284 33.7512 60.3075
+S   55.4032 33.7808 60.3765
+S   55.3841 33.7039 60.4711
+S   55.3734 33.6117 60.5568
+S   55.4642 33.5886 60.6623
+S   55.4759 33.5944 60.7536
+S   55.4247 33.5479 60.7535
+S   55.3804 33.5216 60.6604
+S   55.4430 33.5941 60.5354
+S   55.5441 33.7251 60.3373
+S   55.6013 33.8462 60.1638
+S   55.5453 33.9352 60.1552
+S   55.5924 33.9355 60.2534
+S   55.5949 33.8500 60.3232
+S   55.5385 33.7113 60.3173
+S   55.5694 33.5891 60.3260
+S   55.6023 33.5735 60.4517
+S   55.5966 33.5048 60.5493
+S   55.5231 33.3957 60.6016
+S   55.5184 33.2639 60.5431
+S   55.5758 33.1200 60.4664
+S   55.5660 32.6819 60.4916
+S   55.5533 32.1343 60.4934
+S   55.6058 31.7658 60.4382
+S   55.5986 31.5652 60.4306
+S   55.6883 31.3802 60.4402
+S   55.7229 31.2740 60.4808
+S   55.6705 31.2129 60.4865
+S   55.7021 31.2059 60.4953
+S   55.6907 31.2299 60.5265
+S   55.7147 31.2504 60.5385
+S   55.8018 31.3024 60.5824
+S   55.8666 31.2795 60.6078
+S   55.8726 31.2343 60.6476
+S   55.8584 31.1987 60.6599
+S   55.7391 31.1489 60.6393
+S   55.6173 31.1275 60.6029
+S   55.5073 31.1311 60.5526
+S   55.4521 31.1138 60.4516
+S   55.3910 31.0873 60.3808
+S   55.3626 31.0496 60.4095
+S   55.3957 30.9606 60.4975
+S   55.4140 30.8432 60.5067
+S   55.4382 30.7683 60.5329
+S   55.4391 30.6917 60.6648
+S   55.3756 30.5668 60.7856
+S   55.4623 30.4151 60.8278
+S   55.4866 30.2458 60.8137

1q83_ligand_native_290/MCpath40.xyz ADDED Viewed

	@@ -0,0 +1,81 @@

+79
+79
+S   55.7525 33.3276 61.0173
+S   55.6717 33.3398 61.0481
+S   55.6110 33.4167 61.0632
+S   55.5955 33.5243 61.0802
+S   55.6405 33.5913 61.1051
+S   55.6710 33.6723 61.1304
+S   55.6783 33.7489 61.1240
+S   55.6725 33.7283 61.1124
+S   55.6981 33.6615 61.0974
+S   55.7166 33.5859 61.0998
+S   55.7865 33.5057 61.1332
+S   55.8376 33.5053 61.2642
+S   55.8360 33.4954 61.3251
+S   55.8002 33.4942 61.3711
+S   55.7877 33.5244 61.4181
+S   55.7042 33.5766 61.4086
+S   55.6569 33.6390 61.3142
+S   55.6183 33.6873 61.2626
+S   55.5296 33.6457 61.3303
+S   55.4075 33.5856 61.3498
+S   55.2404 33.5032 61.3546
+S   55.1891 33.3652 61.3819
+S   55.2364 33.2351 61.4068
+S   55.3325 33.0909 61.4209
+S   55.4467 32.8422 61.3666
+S   55.5237 32.6232 61.3312
+S   55.5327 32.3840 61.3473
+S   55.5151 32.1268 61.3291
+S   55.5767 31.9868 61.2556
+S   55.6443 31.9549 61.1675
+S   55.6316 31.9782 61.0754
+S   55.6002 32.0067 60.9194
+S   55.6410 32.0059 60.7605
+S   55.7157 31.9973 60.6454
+S   55.7108 31.9795 60.6767
+S   55.6837 31.9115 60.7592
+S   55.6805 31.7890 60.7809
+S   55.6788 31.6857 60.6365
+S   55.7486 31.6044 60.5011
+S   55.8279 31.5379 60.4705
+S   55.8252 31.4817 60.4538
+S   55.8022 31.4534 60.3862
+S   55.8164 31.4450 60.3264
+S   55.8659 31.4243 60.3596
+S   55.8928 31.4474 60.4562
+S   55.8211 31.4643 60.6022
+S   55.8064 31.4803 60.6089
+S   55.7870 31.5108 60.4761
+S   55.7952 31.4675 60.3981
+S   55.8908 31.4470 60.4050
+S   55.9535 31.4663 60.5131
+S   56.0871 31.5316 60.6023
+S   56.3418 31.6500 60.5687
+S   56.4794 31.6967 60.5329
+S   56.5792 31.6801 60.4799
+S   56.6378 31.6122 60.4624
+S   56.7020 31.5986 60.5119
+S   56.7474 31.6017 60.5864
+S   56.7531 31.6056 60.6596
+S   56.7714 31.5842 60.6638
+S   56.7551 31.4786 60.7009
+S   56.7894 31.3920 60.7797
+S   56.7456 31.3957 60.8317
+S   56.7337 31.4056 60.8504
+S   56.7458 31.3939 60.8283
+S   56.7225 31.4078 60.7855
+S   56.7128 31.4050 60.7006
+S   56.7573 31.3387 60.5355
+S   56.7884 31.2656 60.4124
+S   56.7948 31.1700 60.3753
+S   56.7687 31.0374 60.3812
+S   56.6542 30.8052 60.3982
+S   56.5272 30.6186 60.4646
+S   56.5138 30.4671 60.5371
+S   56.5335 30.3186 60.5260
+S   56.5709 30.2571 60.4856
+S   56.5636 30.3328 60.4447
+S   56.5995 30.3145 60.4374
+S   56.5464 30.2449 60.4814

1q83_ligand_native_290/MCpath41.xyz ADDED Viewed

	@@ -0,0 +1,72 @@

+70
+70
+S   55.6912 33.4626 61.1467
+S   55.6141 33.4361 61.1171
+S   55.5409 33.4452 61.1052
+S   55.5212 33.4930 61.0660
+S   55.5913 33.5058 61.0708
+S   55.6033 33.4880 61.1262
+S   55.6190 33.4856 61.1340
+S   55.6340 33.5184 61.1066
+S   55.6381 33.5769 61.0702
+S   55.6341 33.6256 61.0370
+S   55.5782 33.6699 61.0187
+S   55.4377 33.7020 61.0677
+S   55.3611 33.7029 61.1424
+S   55.3573 33.6753 61.2118
+S   55.3855 33.6401 61.3482
+S   55.3902 33.5099 61.3860
+S   55.3881 33.3927 61.3386
+S   55.5206 33.3594 61.2183
+S   55.6654 33.3862 61.1115
+S   55.7475 33.4298 61.0942
+S   55.8230 33.4770 61.0811
+S   55.7467 33.5235 61.0992
+S   55.6089 33.5205 61.1064
+S   55.5465 33.5483 61.1857
+S   55.5424 33.6472 61.2925
+S   55.4711 33.7538 61.2803
+S   55.5117 33.7772 61.2434
+S   55.5240 33.7554 61.3080
+S   55.5378 33.7350 61.4276
+S   55.5349 33.7468 61.4849
+S   55.4788 33.7457 61.4573
+S   55.5432 33.6596 61.4871
+S   55.6013 33.5558 61.5750
+S   55.6129 33.4649 61.5940
+S   55.6031 33.3906 61.5041
+S   55.5150 33.2993 61.4419
+S   55.5052 33.1994 61.4549
+S   55.4355 32.9773 61.4572
+S   55.2861 32.6475 61.4522
+S   55.2279 32.2390 61.4436
+S   55.3035 31.9089 61.3640
+S   55.3686 31.7403 61.2825
+S   55.4130 31.6630 61.2084
+S   55.4548 31.5617 61.1710
+S   55.4925 31.4539 61.1528
+S   55.5427 31.3882 61.1099
+S   55.6131 31.3361 61.0879
+S   55.7021 31.3505 61.1433
+S   55.7874 31.3655 61.2448
+S   55.8247 31.3601 61.2951
+S   55.7271 31.3109 61.3021
+S   55.6836 31.3037 61.2438
+S   55.5862 31.2802 61.3050
+S   55.5457 31.2767 61.4708
+S   55.5689 31.3044 61.5660
+S   55.6087 31.3437 61.5744
+S   55.6765 31.3729 61.6189
+S   55.7310 31.3706 61.5712
+S   55.7194 31.3558 61.4684
+S   55.7053 31.2792 61.3747
+S   55.6634 31.1126 61.3717
+S   55.6179 30.9110 61.4326
+S   55.5584 30.7298 61.4731
+S   55.5798 30.6104 61.4924
+S   55.6280 30.5658 61.5462
+S   55.6395 30.5106 61.6144
+S   55.6202 30.4422 61.6210
+S   55.6445 30.3877 61.5980
+S   55.6773 30.2989 61.5597
+S   55.6815 30.1893 61.5396

1q83_ligand_native_290/MCpath42.xyz ADDED Viewed

	@@ -0,0 +1,118 @@

+116
+116
+S   55.4669 33.5430 60.8692
+S   55.5125 33.5128 60.8034
+S   55.5166 33.5602 60.8174
+S   55.4810 33.6288 60.8255
+S   55.4735 33.6525 60.7888
+S   55.5574 33.6519 60.7128
+S   55.5987 33.6761 60.6236
+S   55.5483 33.7043 60.6357
+S   55.4906 33.6931 60.6943
+S   55.4764 33.6765 60.7047
+S   55.5047 33.6671 60.7225
+S   55.4246 33.6188 60.7567
+S   55.3983 33.6023 60.7822
+S   55.4147 33.6010 60.7780
+S   55.5367 33.5513 60.7983
+S   55.6690 33.4773 60.7881
+S   55.6449 33.4479 60.8015
+S   55.6277 33.4562 60.8498
+S   55.6819 33.4515 60.8562
+S   55.7056 33.4546 60.8713
+S   55.7010 33.4239 60.8218
+S   55.6571 33.4137 60.8403
+S   55.5376 33.4166 60.8787
+S   55.4910 33.3878 60.8979
+S   55.5385 33.3626 60.8402
+S   55.6226 33.4102 60.6930
+S   55.5633 33.4603 60.4899
+S   55.5189 33.5101 60.3277
+S   55.5404 33.5704 60.3122
+S   55.5283 33.6487 60.3532
+S   55.4718 33.7375 60.3365
+S   55.4597 33.7825 60.2622
+S   55.4116 33.8184 60.2091
+S   55.3399 33.8321 60.1914
+S   55.4284 33.8625 60.2161
+S   55.4789 33.8526 60.2041
+S   55.3726 33.8032 60.1911
+S   55.3447 33.7352 60.1284
+S   55.4050 33.6472 60.1168
+S   55.4391 33.5699 60.1389
+S   55.4871 33.5399 60.1814
+S   55.5178 33.6120 60.2370
+S   55.5757 33.6054 60.3276
+S   55.5978 33.5333 60.4453
+S   55.5400 33.4771 60.5564
+S   55.5483 33.4503 60.6416
+S   55.5662 33.4064 60.7463
+S   55.5442 33.3373 60.7311
+S   55.4852 33.2779 60.7153
+S   55.4891 33.2577 60.6857
+S   55.5024 33.2996 60.7079
+S   55.4893 33.3153 60.6809
+S   55.5113 33.3310 60.5782
+S   55.5289 33.3257 60.4496
+S   55.5149 33.2903 60.3449
+S   55.4602 33.2978 60.2951
+S   55.4375 33.2965 60.2915
+S   55.3793 33.3475 60.2571
+S   55.3520 33.3814 60.2339
+S   55.2810 33.4659 60.2120
+S   55.2087 33.6033 60.2514
+S   55.2549 33.6586 60.2779
+S   55.3278 33.6683 60.2545
+S   55.2773 33.6686 60.2742
+S   55.1604 33.6396 60.3203
+S   55.1718 33.6465 60.3263
+S   55.2663 33.6413 60.3670
+S   55.3034 33.5390 60.4618
+S   55.3213 33.4099 60.5207
+S   55.4783 33.3603 60.4639
+S   55.5713 33.3728 60.4430
+S   55.6386 33.3813 60.4502
+S   55.6010 33.4067 60.4684
+S   55.5332 33.4239 60.4537
+S   55.4934 33.4074 60.4468
+S   55.4051 33.3587 60.4749
+S   55.3021 33.2488 60.4835
+S   55.2594 33.0732 60.5092
+S   55.2247 32.6421 60.5055
+S   55.2604 32.0421 60.5111
+S   55.3098 31.5882 60.5005
+S   55.4233 31.2534 60.6036
+S   55.5492 31.0446 60.6771
+S   55.6916 30.9225 60.6951
+S   55.7354 30.8410 60.7771
+S   55.7746 30.7959 60.8184
+S   55.8931 30.8420 60.7858
+S   55.9665 30.9149 60.7857
+S   55.9354 31.0736 60.7719
+S   55.8037 31.2481 60.6967
+S   55.6819 31.3525 60.7146
+S   55.6538 31.3751 60.7319
+S   55.6095 31.3115 60.7263
+S   55.5250 31.1716 60.7900
+S   55.4445 31.0737 60.8100
+S   55.3992 30.9879 60.8100
+S   55.3930 31.0093 60.8301
+S   55.4571 31.0173 60.7386
+S   55.5010 31.0061 60.7194
+S   55.5042 30.9518 60.7199
+S   55.4642 30.9054 60.6870
+S   55.3351 30.9356 60.6615
+S   55.3235 31.0218 60.7142
+S   55.3143 31.0706 60.7766
+S   55.2361 31.0874 60.8016
+S   55.1861 31.0585 60.7812
+S   55.1298 31.0343 60.7771
+S   55.1281 31.0270 60.7899
+S   55.2159 31.0047 60.7596
+S   55.3821 30.9541 60.6704
+S   55.4612 30.8882 60.6715
+S   55.4158 30.8109 60.6846
+S   55.3739 30.6812 60.6487
+S   55.3701 30.5234 60.6864
+S   55.4497 30.3459 60.7758
+S   55.5801 30.2135 60.7895

1q83_ligand_native_290/MCpath43.xyz ADDED Viewed

	@@ -0,0 +1,106 @@

+104
+104
+S   55.7860 33.5329 60.7987
+S   55.7648 33.5038 60.8559
+S   55.7520 33.5307 60.8817
+S   55.7591 33.5725 60.9485
+S   55.7040 33.5888 61.0133
+S   55.6995 33.5027 61.0031
+S   55.7368 33.4216 60.9571
+S   55.6666 33.4064 60.9016
+S   55.6285 33.4506 60.8119
+S   55.6280 33.5376 60.7762
+S   55.5862 33.5900 60.7351
+S   55.5459 33.5833 60.6842
+S   55.4544 33.6224 60.6198
+S   55.3864 33.6259 60.6189
+S   55.3678 33.5962 60.6653
+S   55.4012 33.5297 60.6835
+S   55.5052 33.3905 60.6857
+S   55.4155 33.2741 60.6712
+S   55.3295 33.2443 60.6792
+S   55.3394 33.3073 60.6328
+S   55.4054 33.4059 60.6726
+S   55.4960 33.5177 60.6710
+S   55.5702 33.5704 60.6549
+S   55.5362 33.5948 60.6375
+S   55.5156 33.6527 60.6303
+S   55.5575 33.7018 60.6141
+S   55.5803 33.6787 60.6189
+S   55.5606 33.6740 60.6074
+S   55.5280 33.6715 60.5715
+S   55.5400 33.6390 60.5386
+S   55.5677 33.6025 60.5378
+S   55.5715 33.4965 60.6434
+S   55.4437 33.4230 60.7170
+S   55.3642 33.3690 60.7593
+S   55.3739 33.3398 60.8190
+S   55.4605 33.3557 60.7970
+S   55.5304 33.3108 60.7271
+S   55.5835 33.2923 60.6475
+S   55.5361 33.2935 60.6047
+S   55.3690 33.2989 60.6068
+S   55.3013 33.3454 60.6235
+S   55.3622 33.4426 60.5959
+S   55.3576 33.5067 60.5157
+S   55.3566 33.5410 60.4501
+S   55.4604 33.5504 60.4506
+S   55.5313 33.5376 60.4819
+S   55.5000 33.5027 60.4480
+S   55.4493 33.4736 60.4310
+S   55.4569 33.4725 60.4478
+S   55.5554 33.4755 60.4230
+S   55.6334 33.4357 60.3890
+S   55.6063 33.4114 60.4626
+S   55.6096 33.4399 60.5162
+S   55.6011 33.4792 60.4449
+S   55.5640 33.5215 60.4947
+S   55.4333 33.5589 60.6173
+S   55.3773 33.5264 60.7121
+S   55.3810 33.5695 60.7175
+S   55.3485 33.5923 60.6228
+S   55.3717 33.5786 60.5860
+S   55.4512 33.5134 60.5714
+S   55.5489 33.4950 60.5731
+S   55.5843 33.4964 60.6402
+S   55.5944 33.6134 60.6416
+S   55.6043 33.6810 60.5579
+S   55.5524 33.7457 60.4243
+S   55.6323 33.7199 60.3430
+S   55.6719 33.6411 60.3399
+S   55.6956 33.4778 60.3329
+S   55.7285 33.3017 60.3173
+S   55.7077 33.1388 60.3539
+S   55.5992 32.7790 60.4444
+S   55.6601 32.2541 60.4692
+S   55.7299 31.7596 60.4862
+S   55.7465 31.3495 60.5250
+S   55.7718 31.0468 60.5801
+S   55.8468 31.0194 60.6007
+S   55.9577 31.1669 60.6412
+S   56.0313 31.4028 60.7497
+S   56.1004 31.5651 60.8509
+S   56.1294 31.6042 60.9135
+S   56.1485 31.5771 60.8652
+S   56.1461 31.5128 60.8206
+S   56.1870 31.4113 60.7590
+S   56.2099 31.2915 60.6994
+S   56.2451 31.2115 60.6402
+S   56.1977 31.2283 60.6172
+S   56.0895 31.2677 60.5096
+S   56.0194 31.2288 60.4687
+S   55.9770 31.1494 60.4824
+S   55.9759 31.1501 60.4802
+S   56.0020 31.1910 60.4758
+S   56.0456 31.2395 60.4583
+S   56.0842 31.1991 60.4700
+S   56.0750 31.1298 60.4921
+S   56.0340 31.0891 60.5841
+S   55.9920 31.0362 60.6372
+S   56.0460 30.9679 60.6864
+S   56.1764 30.8806 60.7237
+S   56.3072 30.7724 60.7352
+S   56.3795 30.6825 60.6958
+S   56.3594 30.5530 60.6760
+S   56.3748 30.4240 60.7030
+S   56.4587 30.2882 60.6668

1q83_ligand_native_290/MCpath44.xyz ADDED Viewed

	@@ -0,0 +1,49 @@

+47
+47
+S   55.7820 33.4146 61.1499
+S   55.7743 33.4926 61.1458
+S   55.8346 33.5349 61.1339
+S   55.8970 33.5498 61.1197
+S   55.9044 33.5846 61.1245
+S   55.8464 33.6157 61.1251
+S   55.8281 33.6274 61.1572
+S   55.7952 33.6254 61.1871
+S   55.6692 33.6162 61.1939
+S   55.6007 33.5317 61.1585
+S   55.5162 33.4696 61.1183
+S   55.5504 33.4852 61.1046
+S   55.6450 33.4815 61.1110
+S   55.6149 33.4376 61.0936
+S   55.6011 33.3758 61.1054
+S   55.5658 33.2863 61.1243
+S   55.5631 33.1995 61.1997
+S   55.5765 33.0389 61.2918
+S   55.5562 32.8720 61.3329
+S   55.6323 32.7223 61.2559
+S   55.7031 32.5277 61.1403
+S   55.7143 32.3415 61.0840
+S   55.7840 32.2163 61.0499
+S   55.8007 32.0794 61.0229
+S   55.7842 31.9993 61.0470
+S   55.7666 31.9069 61.0797
+S   55.7480 31.8541 61.0979
+S   55.7313 31.8238 61.0756
+S   55.7512 31.8218 61.1225
+S   55.7060 31.7735 61.2342
+S   55.7019 31.7593 61.3149
+S   55.7499 31.7033 61.3613
+S   55.7515 31.6680 61.4953
+S   55.7174 31.5635 61.6209
+S   55.6955 31.4806 61.6693
+S   55.7198 31.4133 61.6440
+S   55.7324 31.3378 61.6718
+S   55.7124 31.2651 61.7366
+S   55.6483 31.2041 61.8002
+S   55.5133 31.1326 61.7545
+S   55.5085 31.1339 61.7309
+S   55.5635 31.2316 61.7586
+S   55.6215 31.2727 61.7709
+S   55.6768 31.2298 61.7567
+S   55.7494 31.2208 61.7590
+S   55.8134 31.2230 61.6751
+S   55.9284 31.2367 61.5705

1q83_ligand_native_290/MCpath45.xyz ADDED Viewed

	@@ -0,0 +1,69 @@

+67
+67
+S   55.7866 33.5053 60.9654
+S   55.7915 33.5098 60.9555
+S   55.7212 33.5742 60.8670
+S   55.7399 33.6473 60.7733
+S   55.8062 33.7169 60.6995
+S   55.8132 33.8296 60.6954
+S   55.7744 33.8795 60.7279
+S   55.6479 33.8174 60.8268
+S   55.5751 33.7022 60.9228
+S   55.5906 33.5759 60.9716
+S   55.5511 33.4795 60.9651
+S   55.4731 33.4023 60.8983
+S   55.4591 33.3549 60.8426
+S   55.4986 33.3307 60.7413
+S   55.5100 33.2735 60.6126
+S   55.4375 33.2768 60.5367
+S   55.4139 33.2992 60.4999
+S   55.3993 33.3284 60.4646
+S   55.3905 33.4244 60.4408
+S   55.3965 33.5210 60.4384
+S   55.3592 33.5230 60.4664
+S   55.3293 33.5893 60.5105
+S   55.3087 33.6705 60.5206
+S   55.2508 33.7574 60.5486
+S   55.3165 33.7751 60.5701
+S   55.3769 33.6754 60.5616
+S   55.3744 33.5570 60.5624
+S   55.3992 33.4564 60.5943
+S   55.4698 33.3319 60.5951
+S   55.4773 33.3425 60.5432
+S   55.5639 33.4777 60.5242
+S   55.6253 33.6496 60.5436
+S   55.6275 33.7412 60.6469
+S   55.6174 33.7641 60.7151
+S   55.6355 33.7830 60.6997
+S   55.6979 33.7361 60.6182
+S   55.7371 33.7126 60.4671
+S   55.7324 33.6621 60.3822
+S   55.6985 33.5016 60.4407
+S   55.6334 33.3668 60.5172
+S   55.5745 33.2662 60.5335
+S   55.5979 33.1260 60.5573
+S   55.5736 32.8517 60.5431
+S   55.5565 32.4405 60.5527
+S   55.4778 32.0817 60.4689
+S   55.4204 31.9060 60.4098
+S   55.3777 31.8725 60.5500
+S   55.3553 31.8868 60.8206
+S   55.3956 31.9671 61.0224
+S   55.4791 32.0954 61.1390
+S   55.4980 32.1978 61.2200
+S   55.5166 32.2687 61.3075
+S   55.5091 32.2636 61.4500
+S   55.5162 32.2033 61.6125
+S   55.5635 32.1403 61.6541
+S   55.5858 31.9921 61.6132
+S   55.6060 31.8626 61.5996
+S   55.6461 31.7174 61.6357
+S   55.7012 31.5400 61.6305
+S   55.7471 31.4314 61.6129
+S   55.7539 31.3682 61.5824
+S   55.6529 31.3136 61.5259
+S   55.6736 31.2564 61.5393
+S   55.7446 31.2388 61.5776
+S   55.8093 31.2116 61.5736
+S   55.8813 31.2009 61.5508
+S   55.9394 31.1905 61.4493

1q83_ligand_native_290/MCpath46.xyz ADDED Viewed

	@@ -0,0 +1,76 @@

+74
+74
+S   55.8461 33.5637 60.9221
+S   55.8085 33.5623 60.9008
+S   55.7639 33.5209 60.8786
+S   55.7872 33.4973 60.8992
+S   55.7738 33.4619 60.8964
+S   55.7012 33.4356 60.9019
+S   55.6451 33.4340 60.8942
+S   55.6107 33.4148 60.8556
+S   55.6053 33.3737 60.8327
+S   55.6089 33.3313 60.8229
+S   55.6504 33.3103 60.8489
+S   55.7083 33.3156 60.8885
+S   55.6275 33.4010 60.8277
+S   55.5072 33.4817 60.7622
+S   55.4394 33.5217 60.7358
+S   55.4190 33.5891 60.7040
+S   55.4006 33.6680 60.6272
+S   55.3843 33.6945 60.5860
+S   55.4007 33.6203 60.5610
+S   55.3747 33.5458 60.5533
+S   55.3713 33.5043 60.6008
+S   55.3369 33.4727 60.6377
+S   55.2569 33.4824 60.6732
+S   55.3017 33.4940 60.7087
+S   55.4049 33.4747 60.7033
+S   55.4462 33.4281 60.6297
+S   55.4591 33.3953 60.5894
+S   55.4536 33.4232 60.5961
+S   55.4334 33.4653 60.6073
+S   55.4884 33.4720 60.5603
+S   55.6174 33.4246 60.5094
+S   55.6735 33.3917 60.4727
+S   55.7042 33.3543 60.4445
+S   55.7440 33.3078 60.4149
+S   55.7797 33.2608 60.3736
+S   55.7787 33.2737 60.3343
+S   55.7460 33.2476 60.3597
+S   55.6877 33.1715 60.4969
+S   55.5753 32.9175 60.6477
+S   55.5446 32.5931 60.6816
+S   55.5886 32.3949 60.5649
+S   55.6262 32.2095 60.4405
+S   55.5882 31.9381 60.3934
+S   55.6041 31.6910 60.3787
+S   55.6935 31.5099 60.3942
+S   55.7231 31.4517 60.4373
+S   55.7039 31.3900 60.5709
+S   55.5595 31.3712 60.7029
+S   55.4267 31.3434 60.7162
+S   55.3781 31.3057 60.6851
+S   55.3299 31.2353 60.6842
+S   55.3249 31.2258 60.6112
+S   55.4097 31.2506 60.5755
+S   55.4997 31.3001 60.4987
+S   55.5279 31.2969 60.3389
+S   55.4911 31.2679 60.2569
+S   55.4138 31.2444 60.2405
+S   55.3917 31.2233 60.2394
+S   55.4682 31.2149 60.2382
+S   55.4844 31.1818 60.3028
+S   55.4740 31.1946 60.4650
+S   55.4827 31.2260 60.6027
+S   55.5446 31.1454 60.6988
+S   55.5456 31.0369 60.7721
+S   55.5215 30.9518 60.8425
+S   55.5935 30.8472 60.9352
+S   55.6184 30.7146 60.9830
+S   55.6395 30.6465 61.0561
+S   55.7215 30.5939 61.2137
+S   55.7528 30.5866 61.3739
+S   55.7814 30.5868 61.5199
+S   55.7341 30.5671 61.6875
+S   55.6559 30.5172 61.8881
+S   55.6315 30.4625 62.0502

1q83_ligand_native_290/MCpath47.xyz ADDED Viewed

	@@ -0,0 +1,122 @@

+120
+120
+S   55.6610 33.5081 60.8751
+S   55.5954 33.4380 60.8518
+S   55.5739 33.4265 60.8559
+S   55.6123 33.4094 60.8445
+S   55.6508 33.4358 60.8448
+S   55.6696 33.4120 60.8050
+S   55.6227 33.4162 60.8155
+S   55.5905 33.4094 60.8566
+S   55.5378 33.4153 60.8490
+S   55.5484 33.4395 60.8131
+S   55.5750 33.4276 60.7353
+S   55.5312 33.4300 60.7048
+S   55.5381 33.4903 60.6876
+S   55.5650 33.5407 60.6816
+S   55.6136 33.6134 60.7495
+S   55.6509 33.6965 60.8441
+S   55.6205 33.6937 60.8990
+S   55.6017 33.6561 60.8443
+S   55.5648 33.6171 60.7350
+S   55.5183 33.5691 60.7148
+S   55.5207 33.5351 60.7339
+S   55.4651 33.4903 60.7859
+S   55.4111 33.4886 60.8230
+S   55.3496 33.5178 60.7923
+S   55.3892 33.5909 60.7300
+S   55.4803 33.5763 60.6500
+S   55.4522 33.5560 60.5652
+S   55.4853 33.5468 60.5163
+S   55.5467 33.5750 60.4680
+S   55.5266 33.6140 60.3691
+S   55.5075 33.6424 60.2012
+S   55.5572 33.6639 60.1434
+S   55.5283 33.6745 60.2084
+S   55.5133 33.6561 60.3197
+S   55.5116 33.7074 60.4482
+S   55.4710 33.7758 60.5267
+S   55.5289 33.7866 60.5381
+S   55.6375 33.6726 60.5500
+S   55.6443 33.5645 60.5357
+S   55.5781 33.5256 60.5110
+S   55.5053 33.4794 60.4760
+S   55.4682 33.4068 60.3757
+S   55.4361 33.3728 60.2348
+S   55.3714 33.4144 60.2322
+S   55.2841 33.4669 60.3066
+S   55.2306 33.5468 60.3492
+S   55.2707 33.6247 60.3877
+S   55.3265 33.6963 60.3905
+S   55.3689 33.7668 60.3824
+S   55.4096 33.8430 60.3996
+S   55.4730 33.8760 60.4469
+S   55.5181 33.9041 60.5450
+S   55.5352 33.9449 60.5964
+S   55.4743 33.8800 60.5578
+S   55.4177 33.8303 60.5184
+S   55.4403 33.8086 60.4977
+S   55.4323 33.7627 60.4356
+S   55.4442 33.7265 60.4601
+S   55.4469 33.7218 60.4180
+S   55.4066 33.6539 60.2685
+S   55.2983 33.5660 60.1842
+S   55.2480 33.5060 60.2298
+S   55.2118 33.4774 60.3057
+S   55.1469 33.4194 60.2700
+S   55.1155 33.4181 60.2655
+S   55.1570 33.3792 60.3111
+S   55.2525 33.3410 60.4301
+S   55.3279 33.3310 60.5000
+S   55.3705 33.3014 60.4996
+S   55.4600 33.3206 60.5536
+S   55.5695 33.3551 60.6187
+S   55.5831 33.3740 60.6647
+S   55.5623 33.3452 60.6847
+S   55.5190 33.2949 60.6808
+S   55.5397 33.3191 60.7482
+S   55.6143 33.3190 60.7486
+S   55.6631 33.3046 60.7046
+S   55.6580 33.2452 60.7133
+S   55.6627 33.0668 60.7041
+S   55.6484 32.5631 60.7163
+S   55.6950 31.9876 60.7105
+S   55.7440 31.6095 60.7426
+S   55.8244 31.3405 60.7776
+S   55.8768 31.1465 60.7709
+S   55.9174 31.1227 60.7690
+S   55.9386 31.1824 60.6661
+S   56.0051 31.3071 60.5192
+S   56.1027 31.4109 60.3943
+S   56.1149 31.3873 60.2938
+S   56.1891 31.3349 60.2224
+S   56.3435 31.3553 60.2898
+S   56.4395 31.3387 60.4243
+S   56.4931 31.2689 60.5066
+S   56.6655 31.2764 60.5772
+S   56.7424 31.2986 60.6543
+S   56.7498 31.2262 60.6872
+S   56.6541 31.2221 60.7513
+S   56.6167 31.2502 60.8030
+S   56.6404 31.2261 60.9101
+S   56.6523 31.1610 60.9543
+S   56.6615 31.0857 60.9693
+S   56.4737 30.9612 60.9198
+S   56.3543 30.8498 60.8555
+S   56.3168 30.8217 60.8222
+S   56.2545 30.8212 60.8181
+S   56.2405 30.8376 60.8393
+S   56.2411 30.8336 60.8134
+S   56.1843 30.8048 60.7306
+S   56.1638 30.8380 60.6650
+S   56.2117 30.8149 60.5900
+S   56.2350 30.7522 60.5201
+S   56.2018 30.7005 60.4998
+S   56.1868 30.6506 60.5559
+S   56.2315 30.5695 60.5544
+S   56.3210 30.4935 60.5001
+S   56.3559 30.4137 60.4525
+S   56.3789 30.3811 60.4873
+S   56.3357 30.3917 60.5266
+S   56.3148 30.3898 60.5181
+S   56.3394 30.2522 60.4548

1q83_ligand_native_290/MCpath48.xyz ADDED Viewed

	@@ -0,0 +1,126 @@

+124
+124
+S   55.9047 33.6206 61.1498
+S   55.8907 33.5894 61.1385
+S   55.9202 33.5934 61.1785
+S   55.9646 33.6148 61.1764
+S   55.9966 33.6208 61.1935
+S   56.0197 33.6154 61.2642
+S   56.0070 33.5718 61.2986
+S   55.9796 33.5747 61.3711
+S   55.9929 33.5713 61.4109
+S   55.9135 33.6073 61.3918
+S   55.8197 33.6069 61.3772
+S   55.7726 33.5682 61.3778
+S   55.7056 33.4806 61.4212
+S   55.6810 33.4152 61.4108
+S   55.6035 33.4124 61.3001
+S   55.5008 33.4813 61.1939
+S   55.4813 33.5920 61.1955
+S   55.4298 33.6470 61.2133
+S   55.3713 33.6233 61.2209
+S   55.3265 33.5442 61.2691
+S   55.3162 33.5225 61.3119
+S   55.3041 33.5017 61.3382
+S   55.2952 33.4816 61.2785
+S   55.3732 33.5058 61.1838
+S   55.3967 33.5472 61.1274
+S   55.4560 33.5328 61.0947
+S   55.4614 33.4948 61.0731
+S   55.4707 33.4195 61.1468
+S   55.5158 33.3747 61.2388
+S   55.5565 33.3224 61.2943
+S   55.6403 33.2938 61.3449
+S   55.6083 33.3326 61.3830
+S   55.5953 33.4390 61.4396
+S   55.5829 33.4771 61.5601
+S   55.5943 33.4598 61.7553
+S   55.5999 33.4672 61.8783
+S   55.5118 33.5179 61.8693
+S   55.4559 33.4914 61.7724
+S   55.4095 33.5346 61.6803
+S   55.3486 33.5278 61.5426
+S   55.2790 33.4427 61.4713
+S   55.1872 33.3840 61.3990
+S   55.0917 33.3315 61.4279
+S   55.0767 33.3296 61.4644
+S   55.1151 33.3910 61.4217
+S   55.1354 33.4494 61.3938
+S   55.1234 33.5888 61.4059
+S   55.1792 33.7458 61.4121
+S   55.2270 33.8318 61.3766
+S   55.3254 33.8470 61.2983
+S   55.4023 33.8059 61.2652
+S   55.4898 33.7179 61.2693
+S   55.5387 33.6092 61.2777
+S   55.5303 33.5387 61.3007
+S   55.4876 33.4830 61.3020
+S   55.4307 33.4381 61.3327
+S   55.4260 33.4252 61.4143
+S   55.4340 33.3971 61.4454
+S   55.4799 33.4045 61.4615
+S   55.5750 33.4367 61.5225
+S   55.5879 33.4461 61.5157
+S   55.5515 33.4931 61.4779
+S   55.5339 33.5663 61.4918
+S   55.5169 33.6852 61.4900
+S   55.4848 33.7251 61.4599
+S   55.3875 33.6943 61.3961
+S   55.3674 33.6940 61.3748
+S   55.4015 33.6704 61.3950
+S   55.4603 33.5719 61.4309
+S   55.5308 33.4773 61.4253
+S   55.6155 33.3980 61.4281
+S   55.6307 33.4628 61.4808
+S   55.6991 33.5015 61.5893
+S   55.6604 33.5194 61.6078
+S   55.6018 33.5422 61.5992
+S   55.5584 33.6261 61.5915
+S   55.5250 33.6643 61.5710
+S   55.4074 33.6356 61.5341
+S   55.3318 33.5887 61.5335
+S   55.3041 33.5347 61.5041
+S   55.2786 33.4246 61.4771
+S   55.3015 33.3107 61.4544
+S   55.4211 33.2400 61.4272
+S   55.5068 33.1147 61.3996
+S   55.4728 32.6552 61.3679
+S   55.5350 31.9881 61.3480
+S   55.6779 31.4041 61.2961
+S   55.7172 30.9638 61.2000
+S   55.7886 30.8214 61.0511
+S   55.8010 30.9088 60.9213
+S   55.8272 31.0534 60.7624
+S   55.8464 31.2418 60.6389
+S   55.8942 31.4216 60.5412
+S   55.9753 31.4991 60.4100
+S   56.0469 31.5309 60.3096
+S   56.1606 31.5394 60.1989
+S   56.2747 31.5615 60.1614
+S   56.3502 31.5415 60.1974
+S   56.5032 31.4752 60.2275
+S   56.5146 31.4072 60.2863
+S   56.4562 31.4177 60.3259
+S   56.4559 31.5109 60.3463
+S   56.4785 31.5465 60.3427
+S   56.4548 31.5955 60.4074
+S   56.4366 31.6187 60.4174
+S   56.4813 31.6620 60.4707
+S   56.6144 31.7108 60.5910
+S   56.6027 31.7625 60.7308
+S   56.5186 31.8563 60.8531
+S   56.5437 31.9392 60.9002
+S   56.5251 32.0142 60.9089
+S   56.4730 31.9961 60.8476
+S   56.5179 31.8773 60.7440
+S   56.4640 31.7013 60.7329
+S   56.4117 31.5749 60.6649
+S   56.4681 31.4905 60.5992
+S   56.5324 31.4081 60.4914
+S   56.5846 31.3498 60.4797
+S   56.6240 31.2841 60.5615
+S   56.6385 31.1208 60.6357
+S   56.5741 30.9034 60.6733
+S   56.5829 30.6432 60.6603
+S   56.6398 30.3707 60.6649
+S   56.6455 30.1973 60.6874

1q83_ligand_native_290/MCpath49.xyz ADDED Viewed

	@@ -0,0 +1,73 @@

+71
+71
+S   55.8222 33.8129 61.0403
+S   55.7295 33.7744 61.0003
+S   55.6257 33.8180 60.9810
+S   55.6667 33.8724 61.0121
+S   55.7518 33.8708 60.9709
+S   55.8183 33.7820 60.8232
+S   55.7710 33.7450 60.6851
+S   55.7402 33.7683 60.6508
+S   55.7593 33.7715 60.7382
+S   55.7886 33.8253 60.8048
+S   55.8192 33.8687 60.8238
+S   55.7438 33.8756 60.7658
+S   55.6488 33.8549 60.7469
+S   55.6213 33.7699 60.7892
+S   55.5935 33.6989 60.8052
+S   55.5668 33.6218 60.7739
+S   55.4915 33.4907 60.7322
+S   55.4205 33.4627 60.7481
+S   55.4619 33.4888 60.7673
+S   55.4432 33.4973 60.7227
+S   55.4855 33.5341 60.6796
+S   55.4738 33.5683 60.5746
+S   55.4327 33.5204 60.5321
+S   55.4366 33.4206 60.5121
+S   55.5265 33.3502 60.5190
+S   55.6161 33.2976 60.5610
+S   55.6024 33.2810 60.5227
+S   55.5795 33.2544 60.5323
+S   55.5502 33.2531 60.5792
+S   55.5956 33.2724 60.7026
+S   55.5890 33.2494 60.7128
+S   55.5649 33.2142 60.6535
+S   55.5879 33.0961 60.6002
+S   55.5289 32.8612 60.5743
+S   55.4980 32.5970 60.6121
+S   55.4866 32.2853 60.6260
+S   55.4835 32.0141 60.5593
+S   55.5436 31.8695 60.5451
+S   55.5932 31.7475 60.5844
+S   55.5786 31.6787 60.6070
+S   55.5361 31.6188 60.6150
+S   55.6071 31.6325 60.6439
+S   55.5545 31.6724 60.6771
+S   55.5469 31.6870 60.7107
+S   55.5739 31.7018 60.6858
+S   55.7008 31.7433 60.6650
+S   55.7800 31.7194 60.6684
+S   55.8630 31.6495 60.7086
+S   55.8858 31.5855 60.8051
+S   55.8675 31.5689 60.8559
+S   55.8917 31.5657 60.8188
+S   55.8482 31.5473 60.7519
+S   55.7606 31.5445 60.7073
+S   55.7162 31.6120 60.7519
+S   55.6570 31.6777 60.7614
+S   55.5965 31.6329 60.7886
+S   55.6359 31.5568 60.8310
+S   55.6310 31.4850 60.8071
+S   55.6435 31.4761 60.7860
+S   55.7023 31.5232 60.7458
+S   55.6451 31.5406 60.7582
+S   55.6330 31.5036 60.8024
+S   55.6037 31.4446 60.8311
+S   55.5452 31.3765 60.8476
+S   55.5542 31.2626 60.7574
+S   55.5946 31.1159 60.7379
+S   55.6610 30.9062 60.7734
+S   55.6961 30.7094 60.8314
+S   55.7095 30.5428 60.8808
+S   55.7021 30.4211 60.8529
+S   55.7992 30.2825 60.8301

1q83_ligand_native_290/MCpath5.xyz ADDED Viewed

	@@ -0,0 +1,110 @@

+108
+108
+S   55.5859 33.6902 61.0266
+S   55.5903 33.6616 61.0023
+S   55.5878 33.5816 60.9469
+S   55.5183 33.4772 60.8828
+S   55.4607 33.3740 60.8097
+S   55.4326 33.2534 60.8025
+S   55.4376 33.1882 60.8127
+S   55.4997 33.1587 60.8038
+S   55.5506 33.1326 60.7761
+S   55.5361 33.1388 60.7910
+S   55.4927 33.1402 60.7382
+S   55.4436 33.1685 60.6468
+S   55.4650 33.2124 60.5452
+S   55.5433 33.2487 60.4466
+S   55.5117 33.3078 60.4027
+S   55.4220 33.3911 60.4211
+S   55.3592 33.4771 60.4078
+S   55.3471 33.5701 60.4355
+S   55.3397 33.6840 60.4493
+S   55.3398 33.7850 60.5388
+S   55.3052 33.8348 60.6157
+S   55.2799 33.8533 60.6204
+S   55.3655 33.8571 60.6816
+S   55.4548 33.8171 60.7651
+S   55.5837 33.7145 60.8260
+S   55.7098 33.5678 60.9092
+S   55.7070 33.4768 60.9755
+S   55.7024 33.4065 60.9609
+S   55.7191 33.3740 60.8405
+S   55.6694 33.3596 60.6657
+S   55.6243 33.3403 60.4760
+S   55.5281 33.3288 60.4106
+S   55.4296 33.2901 60.3744
+S   55.3123 33.2721 60.2880
+S   55.2905 33.3053 60.2613
+S   55.3079 33.3624 60.3035
+S   55.3941 33.4857 60.3011
+S   55.4087 33.6197 60.3564
+S   55.3705 33.7162 60.3596
+S   55.4481 33.7616 60.3909
+S   55.5207 33.7565 60.4544
+S   55.5731 33.6810 60.5455
+S   55.6071 33.5761 60.6261
+S   55.6285 33.5240 60.6874
+S   55.5571 33.5106 60.7196
+S   55.5782 33.4702 60.6430
+S   55.5733 33.4055 60.5065
+S   55.5415 33.3347 60.4245
+S   55.5122 33.3141 60.3523
+S   55.5425 33.3738 60.3310
+S   55.5176 33.4058 60.3541
+S   55.4632 33.4150 60.4141
+S   55.3640 33.4427 60.5370
+S   55.2885 33.4608 60.5728
+S   55.2466 33.4669 60.5208
+S   55.3002 33.5300 60.4371
+S   55.3801 33.6493 60.4594
+S   55.4947 33.6689 60.4978
+S   55.5204 33.6803 60.5593
+S   55.4588 33.7605 60.6106
+S   55.4085 33.8695 60.7076
+S   55.4874 33.9499 60.7453
+S   55.5326 34.0295 60.6444
+S   55.5897 34.0432 60.5966
+S   55.6354 33.9959 60.5651
+S   55.5808 33.9421 60.5582
+S   55.4942 33.8766 60.6332
+S   55.4306 33.8070 60.6681
+S   55.3680 33.7118 60.6169
+S   55.3740 33.6338 60.5745
+S   55.3846 33.5491 60.5082
+S   55.3660 33.4812 60.4497
+S   55.3468 33.4164 60.4026
+S   55.3389 33.4270 60.3954
+S   55.3638 33.5167 60.4375
+S   55.4451 33.6278 60.5099
+S   55.4800 33.7037 60.5601
+S   55.4889 33.8050 60.6236
+S   55.4370 33.8969 60.7484
+S   55.3950 33.8900 60.7630
+S   55.3794 33.8288 60.6914
+S   55.3673 33.6571 60.6763
+S   55.3506 33.4322 60.6669
+S   55.4193 33.3076 60.6124
+S   55.5229 33.2483 60.5788
+S   55.5517 33.1271 60.4610
+S   55.5492 32.6714 60.3894
+S   55.4730 32.1443 60.3938
+S   55.5277 31.7117 60.4768
+S   55.5817 31.4116 60.5775
+S   55.6193 31.2749 60.6766
+S   55.6345 31.2611 60.7780
+S   55.6762 31.3085 60.8826
+S   55.8028 31.2961 61.1039
+S   55.8108 31.2316 61.2627
+S   55.8270 31.2659 61.2768
+S   55.7979 31.3609 61.2995
+S   55.7935 31.5212 61.4455
+S   55.7426 31.6306 61.5571
+S   55.6385 31.6584 61.6480
+S   55.5223 31.6042 61.7307
+S   55.4563 31.5503 61.7506
+S   55.4760 31.5392 61.7274
+S   55.5604 31.5988 61.7145
+S   55.5921 31.5721 61.7615
+S   55.6030 31.4663 61.8198
+S   55.5965 31.2744 61.8931
+S   55.5708 31.1219 61.9879

1q83_ligand_native_290/MCpath50.xyz ADDED Viewed

	@@ -0,0 +1,95 @@

+93
+93
+S   55.5475 33.4787 61.0433
+S   55.5364 33.5212 61.0308
+S   55.6074 33.5699 61.0004
+S   55.6208 33.5290 60.9529
+S   55.5855 33.5191 60.8674
+S   55.6156 33.4871 60.8012
+S   55.6429 33.4725 60.7645
+S   55.5645 33.4906 60.7613
+S   55.4955 33.5265 60.7524
+S   55.4259 33.6059 60.7898
+S   55.3680 33.6952 60.8252
+S   55.3748 33.7883 60.7419
+S   55.3883 33.8126 60.6093
+S   55.4544 33.7791 60.5462
+S   55.5844 33.7431 60.5341
+S   55.6086 33.7541 60.5385
+S   55.6061 33.7579 60.6297
+S   55.6182 33.7883 60.7645
+S   55.6384 33.7728 60.8783
+S   55.6197 33.7488 60.8964
+S   55.6105 33.6825 60.7851
+S   55.5843 33.5862 60.6501
+S   55.5657 33.5315 60.6014
+S   55.5908 33.5286 60.5466
+S   55.5945 33.5488 60.5634
+S   55.5746 33.5520 60.6197
+S   55.5274 33.5167 60.6381
+S   55.4888 33.4253 60.6614
+S   55.4432 33.3006 60.6018
+S   55.5122 33.2671 60.4885
+S   55.5025 33.3089 60.3638
+S   55.3749 33.3456 60.3016
+S   55.3335 33.3774 60.2720
+S   55.3114 33.3738 60.2883
+S   55.3431 33.3567 60.2942
+S   55.3683 33.3200 60.2420
+S   55.3418 33.3385 60.2440
+S   55.3923 33.3016 60.3066
+S   55.4229 33.1827 60.3537
+S   55.4002 32.9967 60.4621
+S   55.3938 32.7261 60.5360
+S   55.4547 32.4381 60.6313
+S   55.4648 32.1749 60.6514
+S   55.4643 31.9616 60.7027
+S   55.5081 31.8093 60.7121
+S   55.5572 31.7252 60.6663
+S   55.5461 31.6710 60.6634
+S   55.4947 31.7452 60.6722
+S   55.5369 31.8004 60.6881
+S   55.5535 31.8131 60.7118
+S   55.5332 31.7163 60.6997
+S   55.5982 31.6090 60.6813
+S   55.5912 31.5351 60.6090
+S   55.4802 31.5440 60.5933
+S   55.4157 31.5278 60.5886
+S   55.4623 31.4492 60.5661
+S   55.5651 31.4296 60.6658
+S   55.6723 31.4913 60.7717
+S   55.6939 31.5408 60.8574
+S   55.6890 31.4229 60.9364
+S   55.7323 31.2970 60.9271
+S   55.7772 31.1873 61.0265
+S   55.7464 31.1992 61.1484
+S   55.7072 31.2188 61.2716
+S   55.6661 31.2654 61.3924
+S   55.6310 31.3203 61.5088
+S   55.5575 31.4089 61.6350
+S   55.5380 31.5022 61.7836
+S   55.5045 31.5173 61.8633
+S   55.3924 31.5179 61.8598
+S   55.2422 31.5966 61.8669
+S   55.1301 31.6447 61.9485
+S   55.1360 31.6452 62.0147
+S   55.2632 31.6625 62.1090
+S   55.3138 31.6996 62.1841
+S   55.3196 31.7652 62.1924
+S   55.2704 31.7486 62.1652
+S   55.1935 31.6932 62.1883
+S   55.2019 31.7234 62.3054
+S   55.2096 31.8099 62.5000
+S   55.2291 31.9044 62.6391
+S   55.2840 31.9472 62.7624
+S   55.2924 31.9137 62.8735
+S   55.3279 31.8876 62.9760
+S   55.4102 31.8530 63.0179
+S   55.4541 31.8116 62.9630
+S   55.5169 31.7296 62.9324
+S   55.5647 31.7113 62.9293
+S   55.5846 31.6512 62.9340
+S   55.5650 31.5359 62.9976
+S   55.5460 31.4128 63.0403
+S   55.4622 31.3072 63.0042
+S   55.4041 31.1879 62.9269

1q83_ligand_native_290/MCpath6.xyz ADDED Viewed

	@@ -0,0 +1,117 @@

+115
+115
+S   55.8802 33.8122 60.9273
+S   55.8630 33.7780 60.8982
+S   55.8309 33.7651 60.8876
+S   55.8638 33.7512 60.8490
+S   55.8818 33.7553 60.8319
+S   55.8606 33.7197 60.8099
+S   55.8364 33.6589 60.7681
+S   55.7999 33.5775 60.7199
+S   55.7444 33.5319 60.7090
+S   55.6638 33.4699 60.7239
+S   55.5896 33.4732 60.7321
+S   55.5113 33.5158 60.6681
+S   55.4448 33.5914 60.5877
+S   55.4231 33.6621 60.4881
+S   55.4050 33.7157 60.4345
+S   55.4046 33.7397 60.4045
+S   55.4034 33.7068 60.3763
+S   55.3893 33.5974 60.4290
+S   55.3319 33.4807 60.4213
+S   55.2969 33.4402 60.3579
+S   55.2687 33.4438 60.3195
+S   55.2930 33.4649 60.3942
+S   55.3315 33.5031 60.4181
+S   55.4130 33.4470 60.4454
+S   55.5353 33.4682 60.4097
+S   55.6693 33.4879 60.3890
+S   55.8036 33.4823 60.4059
+S   55.8969 33.4225 60.3949
+S   55.8204 33.3586 60.3720
+S   55.6664 33.3356 60.3578
+S   55.5392 33.3179 60.3933
+S   55.4706 33.2802 60.4630
+S   55.3738 33.2515 60.5563
+S   55.3272 33.2480 60.6842
+S   55.2998 33.2550 60.7784
+S   55.2718 33.2970 60.7886
+S   55.2919 33.3281 60.7770
+S   55.3096 33.3106 60.8255
+S   55.3296 33.3237 60.7986
+S   55.3891 33.3979 60.7158
+S   55.3976 33.5271 60.6087
+S   55.4274 33.6542 60.5483
+S   55.4468 33.7185 60.5338
+S   55.4506 33.7679 60.5261
+S   55.5074 33.8152 60.4945
+S   55.6272 33.8585 60.3834
+S   55.6308 33.8403 60.3080
+S   55.5847 33.7536 60.3043
+S   55.6002 33.6440 60.3021
+S   55.5851 33.6262 60.3727
+S   55.5966 33.5740 60.3881
+S   55.6683 33.4910 60.4341
+S   55.6097 33.3935 60.5291
+S   55.5753 33.3253 60.5728
+S   55.5905 33.2706 60.6267
+S   55.5531 33.2816 60.6585
+S   55.4659 33.3212 60.7304
+S   55.4608 33.3504 60.7357
+S   55.4148 33.3369 60.7364
+S   55.3249 33.3619 60.7195
+S   55.2994 33.4336 60.6320
+S   55.2614 33.4929 60.5456
+S   55.2873 33.5798 60.5753
+S   55.3144 33.6310 60.6069
+S   55.3326 33.6644 60.6497
+S   55.2646 33.7386 60.6754
+S   55.2502 33.8397 60.6151
+S   55.2742 33.8817 60.6112
+S   55.2793 33.8699 60.6313
+S   55.3573 33.9426 60.6174
+S   55.4523 33.9883 60.5537
+S   55.4345 33.9720 60.5067
+S   55.4621 33.8710 60.4638
+S   55.4785 33.7743 60.4097
+S   55.4933 33.6774 60.3482
+S   55.4560 33.5691 60.3328
+S   55.4083 33.4880 60.3973
+S   55.4372 33.4282 60.4543
+S   55.4548 33.4273 60.4945
+S   55.4988 33.4559 60.5602
+S   55.5884 33.4224 60.5959
+S   55.6598 33.3308 60.5895
+S   55.6771 33.2655 60.6115
+S   55.6241 33.2291 60.6010
+S   55.5476 32.9790 60.5674
+S   55.5410 32.4038 60.5941
+S   55.5309 31.7991 60.6872
+S   55.5619 31.3709 60.8669
+S   55.6888 31.1507 60.9880
+S   55.7384 31.1724 61.0385
+S   55.6467 31.2841 61.0682
+S   55.5609 31.3620 61.1407
+S   55.4895 31.3866 61.2949
+S   55.4531 31.3711 61.4992
+S   55.4159 31.3206 61.6634
+S   55.4604 31.2562 61.7703
+S   55.4914 31.2175 61.7457
+S   55.5665 31.2057 61.6374
+S   55.5324 31.2129 61.5161
+S   55.4976 31.2164 61.4011
+S   55.4732 31.2882 61.2841
+S   55.3515 31.3820 61.2187
+S   55.2910 31.4603 61.2120
+S   55.3471 31.4977 61.2781
+S   55.3620 31.4590 61.4301
+S   55.3321 31.3362 61.6337
+S   55.3003 31.1548 61.8403
+S   55.3041 31.0228 61.9331
+S   55.3262 30.9260 61.9139
+S   55.2775 30.8113 61.8170
+S   55.3634 30.7144 61.6952
+S   55.4786 30.6057 61.6217
+S   55.4711 30.5118 61.5688
+S   55.5226 30.3716 61.6185
+S   55.6140 30.1889 61.6438

1q83_ligand_native_290/MCpath7.xyz ADDED Viewed

	@@ -0,0 +1,52 @@

+50
+50
+S   55.7732 33.2712 60.9694
+S   55.6911 33.3058 60.8987
+S   55.5959 33.3442 60.8597
+S   55.5504 33.4034 60.9115
+S   55.4861 33.4091 60.9288
+S   55.4676 33.4256 60.9197
+S   55.4971 33.4521 60.9172
+S   55.4913 33.4006 60.8526
+S   55.4614 33.4035 60.7422
+S   55.4344 33.3634 60.7397
+S   55.4575 33.2562 60.8324
+S   55.5188 33.1233 60.8672
+S   55.5714 33.0362 60.9138
+S   55.5377 32.9845 60.8782
+S   55.5358 32.8986 60.8084
+S   55.5762 32.8273 60.7474
+S   55.6508 32.7663 60.7042
+S   55.6741 32.7018 60.7127
+S   55.6280 32.5816 60.7201
+S   55.6110 32.4615 60.7680
+S   55.5608 32.3679 60.8116
+S   55.4920 32.2575 60.8034
+S   55.5503 32.1623 60.7975
+S   55.6039 32.0735 60.7649
+S   55.6028 32.0097 60.6792
+S   55.5997 31.9751 60.6170
+S   55.6118 31.9382 60.6546
+S   55.6428 31.9535 60.6876
+S   55.6215 31.9305 60.7185
+S   55.5967 31.8834 60.7231
+S   55.5760 31.7681 60.6817
+S   55.6114 31.5928 60.6162
+S   55.7001 31.4352 60.5536
+S   55.6953 31.3361 60.4389
+S   55.6037 31.2666 60.3740
+S   55.5993 31.2219 60.3535
+S   55.6715 31.2016 60.4432
+S   55.7878 31.1500 60.5519
+S   55.8120 31.0887 60.6693
+S   55.8207 30.9516 60.7882
+S   55.7782 30.8584 60.8201
+S   55.7133 30.8168 60.7597
+S   55.6253 30.7404 60.6999
+S   55.5795 30.6579 60.7077
+S   55.6126 30.5787 60.6422
+S   55.6270 30.4930 60.5960
+S   55.6616 30.4061 60.5655
+S   55.6795 30.3577 60.5809
+S   55.6785 30.2976 60.6618
+S   55.5760 30.2488 60.7705

1q83_ligand_native_290/MCpath8.xyz ADDED Viewed

	@@ -0,0 +1,91 @@

+89
+89
+S   55.6491 33.6370 61.0131
+S   55.6832 33.6943 60.9226
+S   55.6133 33.7505 60.7857
+S   55.5769 33.7742 60.6665
+S   55.5636 33.7203 60.6315
+S   55.5597 33.7156 60.6713
+S   55.5337 33.7099 60.7174
+S   55.5170 33.6703 60.7725
+S   55.5199 33.6512 60.8467
+S   55.5715 33.6287 60.8556
+S   55.6541 33.5978 60.8537
+S   55.6517 33.5368 60.8924
+S   55.5865 33.5014 60.8834
+S   55.5289 33.4648 60.8317
+S   55.5916 33.4033 60.8414
+S   55.6655 33.3730 60.8389
+S   55.7486 33.3291 60.8269
+S   55.7589 33.3513 60.7539
+S   55.7423 33.4292 60.6901
+S   55.6541 33.4497 60.6916
+S   55.5845 33.4430 60.7078
+S   55.5140 33.4800 60.6679
+S   55.4168 33.5889 60.6201
+S   55.3138 33.6778 60.5431
+S   55.3146 33.7010 60.5726
+S   55.3442 33.7028 60.4858
+S   55.4235 33.6548 60.4344
+S   55.4036 33.6407 60.4382
+S   55.4163 33.5979 60.4725
+S   55.4383 33.5618 60.5818
+S   55.3758 33.5878 60.6329
+S   55.3241 33.6009 60.6618
+S   55.4328 33.5681 60.6623
+S   55.5211 33.5949 60.5437
+S   55.5166 33.6149 60.4182
+S   55.5442 33.6066 60.3100
+S   55.5588 33.5687 60.2205
+S   55.4607 33.4264 60.1177
+S   55.3925 33.2771 60.0743
+S   55.4346 33.1538 60.1135
+S   55.4567 32.9637 60.2038
+S   55.4525 32.7196 60.2940
+S   55.4202 32.4332 60.3340
+S   55.4267 32.1654 60.3775
+S   55.4991 31.9635 60.4605
+S   55.6382 31.9123 60.5538
+S   55.6400 31.9736 60.6639
+S   55.6095 32.0739 60.6985
+S   55.6308 32.1331 60.7174
+S   55.6433 32.0807 60.6670
+S   55.6206 31.9697 60.6328
+S   55.6341 31.8596 60.7137
+S   55.6234 31.6608 60.6795
+S   55.6699 31.4931 60.6486
+S   55.6155 31.3938 60.5676
+S   55.5297 31.3258 60.5102
+S   55.4765 31.2923 60.4622
+S   55.4801 31.2652 60.4778
+S   55.5327 31.2670 60.5173
+S   55.6078 31.2557 60.5697
+S   55.7079 31.3052 60.5979
+S   55.7268 31.3751 60.5838
+S   55.7180 31.4548 60.5835
+S   55.7037 31.4002 60.6592
+S   55.6017 31.2777 60.7497
+S   55.5053 31.1155 60.8708
+S   55.4736 30.9879 60.9304
+S   55.4720 30.8687 61.0239
+S   55.4894 30.8787 61.0923
+S   55.4882 30.9037 61.1765
+S   55.4313 30.9769 61.2919
+S   55.5524 31.0362 61.4635
+S   55.6271 31.0155 61.6921
+S   55.6226 31.0060 61.7810
+S   55.5372 30.9916 61.7915
+S   55.4170 31.0066 61.8171
+S   55.4191 31.0728 61.8821
+S   55.5398 31.1105 61.9689
+S   55.6033 31.1476 61.9849
+S   55.6011 31.1242 61.9445
+S   55.6192 31.0499 61.9171
+S   55.5454 30.9110 61.8380
+S   55.4775 30.7841 61.7723
+S   55.4764 30.6587 61.8052
+S   55.4304 30.5684 61.8137
+S   55.4089 30.5020 61.7895
+S   55.3963 30.3849 61.8213
+S   55.3791 30.3059 61.8314
+S   55.3488 30.1815 61.8228