E003: H2O O - Cro66 OH

Water detection

The following table presents the probability of either a water molecule was (a) near or (hydrogen bonding) to the chromophore.

System	H bond
Reduced	0.560
Oxidized	0.601
Cu(I)	0.538
Na+	0.404

Probability density function

Quantitative

Reduced roGFP2

Distance (Å)	Density
0.11	$3.934\times {10}^{-06}$
0.71	$3.528\times {10}^{-245}$
1.30	$1.084\times {10}^{-11}$
1.73	$1.521\times {10}^{+00}$
2.27	$8.669\times {10}^{-02}$
2.53	$2.012\times {10}^{-01}$
2.87	$7.741\times {10}^{-02}$
3.11	$1.250\times {10}^{-01}$
3.15	$1.210\times {10}^{-01}$
3.18	$1.228\times {10}^{-01}$
3.24	$1.171\times {10}^{-01}$
3.54	$2.501\times {10}^{-01}$
4.02	$5.208\times {10}^{-02}$
4.05	$5.261\times {10}^{-02}$
4.13	$5.102\times {10}^{-02}$
4.31	$7.662\times {10}^{-02}$
4.33	$7.637\times {10}^{-02}$
4.38	$7.987\times {10}^{-02}$
4.88	$1.980\times {10}^{-02}$
4.93	$2.190\times {10}^{-02}$
4.95	$2.168\times {10}^{-02}$
4.98	$2.206\times {10}^{-02}$
5.05	$1.958\times {10}^{-02}$
5.11	$2.185\times {10}^{-02}$
5.20	$1.827\times {10}^{-02}$
5.23	$1.889\times {10}^{-02}$
5.96	$8.430\times {10}^{-04}$
6.01	$9.955\times {10}^{-04}$
6.04	$9.763\times {10}^{-04}$
6.08	$1.242\times {10}^{-03}$
6.16	$6.613\times {10}^{-04}$
6.19	$7.239\times {10}^{-04}$
6.21	$6.813\times {10}^{-04}$
6.25	$8.198\times {10}^{-04}$
6.34	$2.815\times {10}^{-05}$
6.38	$1.179\times {10}^{-04}$
6.44	$1.143\times {10}^{-05}$
6.49	$1.247\times {10}^{-04}$
6.53	$3.234\times {10}^{-05}$
6.58	$1.249\times {10}^{-04}$
6.67	$2.974\times {10}^{-08}$
6.76	$1.234\times {10}^{-04}$
6.88	$3.663\times {10}^{-11}$

Oxidized roGFP2

Distance (Å)	Density
0.03	$4.148\times {10}^{-02}$
1.36	$1.324\times {10}^{-08}$
1.75	$1.721\times {10}^{+00}$
2.56	$2.096\times {10}^{-02}$
2.59	$2.429\times {10}^{-02}$
2.62	$1.181\times {10}^{-02}$
2.65	$1.847\times {10}^{-02}$
2.67	$1.721\times {10}^{-02}$
2.69	$1.860\times {10}^{-02}$
2.82	$1.133\times {10}^{-02}$
2.91	$2.159\times {10}^{-02}$
2.94	$1.580\times {10}^{-02}$
2.99	$2.360\times {10}^{-02}$
3.01	$2.175\times {10}^{-02}$
3.10	$2.862\times {10}^{-02}$
3.13	$2.485\times {10}^{-02}$
3.16	$2.759\times {10}^{-02}$
3.18	$2.282\times {10}^{-02}$
3.20	$2.592\times {10}^{-02}$
3.28	$1.725\times {10}^{-02}$
3.34	$1.931\times {10}^{-02}$
3.41	$1.332\times {10}^{-02}$
3.43	$1.367\times {10}^{-02}$
3.46	$1.013\times {10}^{-02}$
3.49	$1.336\times {10}^{-02}$
3.52	$9.466\times {10}^{-03}$
3.58	$9.592\times {10}^{-03}$
3.60	$1.225\times {10}^{-02}$
3.67	$9.868\times {10}^{-03}$
3.71	$7.400\times {10}^{-03}$
3.73	$8.684\times {10}^{-03}$
3.82	$5.649\times {10}^{-03}$
3.85	$6.139\times {10}^{-03}$
3.88	$3.801\times {10}^{-03}$
3.91	$6.530\times {10}^{-03}$
3.94	$3.339\times {10}^{-03}$
3.99	$3.440\times {10}^{-03}$
4.01	$5.192\times {10}^{-03}$
4.04	$3.910\times {10}^{-03}$
4.06	$4.685\times {10}^{-03}$
4.10	$3.020\times {10}^{-03}$
4.12	$4.014\times {10}^{-03}$
4.15	$2.760\times {10}^{-03}$
4.18	$5.568\times {10}^{-03}$
4.27	$2.823\times {10}^{-03}$
4.30	$4.368\times {10}^{-03}$
4.33	$3.857\times {10}^{-03}$
4.36	$5.771\times {10}^{-03}$
4.38	$4.324\times {10}^{-03}$
4.41	$6.006\times {10}^{-03}$
4.44	$4.305\times {10}^{-03}$
4.50	$6.980\times {10}^{-03}$
4.54	$3.547\times {10}^{-03}$
4.59	$6.525\times {10}^{-03}$
4.62	$2.821\times {10}^{-03}$
4.65	$5.687\times {10}^{-03}$
4.68	$5.273\times {10}^{-03}$
4.70	$5.483\times {10}^{-03}$
4.72	$5.411\times {10}^{-03}$
4.75	$6.746\times {10}^{-03}$
4.78	$3.683\times {10}^{-03}$
4.81	$5.190\times {10}^{-03}$
4.85	$3.556\times {10}^{-03}$
4.87	$4.162\times {10}^{-03}$
4.90	$3.288\times {10}^{-03}$
4.92	$3.604\times {10}^{-03}$
4.95	$2.200\times {10}^{-03}$
5.06	$3.407\times {10}^{-03}$
5.08	$2.666\times {10}^{-03}$
5.10	$2.897\times {10}^{-03}$
5.13	$1.744\times {10}^{-03}$
5.16	$2.603\times {10}^{-03}$
5.18	$1.605\times {10}^{-03}$
5.21	$2.063\times {10}^{-03}$
5.26	$5.971\times {10}^{-04}$
5.29	$8.855\times {10}^{-04}$
5.31	$8.098\times {10}^{-04}$
5.36	$1.276\times {10}^{-03}$
5.43	$3.117\times {10}^{-04}$
5.47	$9.359\times {10}^{-04}$
5.53	$6.653\times {10}^{-05}$
5.57	$8.493\times {10}^{-04}$
5.60	$2.222\times {10}^{-04}$
5.62	$3.656\times {10}^{-04}$
5.66	$3.689\times {10}^{-06}$
5.69	$6.603\times {10}^{-04}$
5.73	$5.300\times {10}^{-05}$
5.76	$1.282\times {10}^{-03}$
5.82	$2.763\times {10}^{-07}$
5.88	$8.114\times {10}^{-04}$
5.91	$1.607\times {10}^{-05}$
5.96	$3.130\times {10}^{-19}$
6.01	$6.861\times {10}^{-08}$
6.04	$2.516\times {10}^{-04}$
6.07	$5.497\times {10}^{-06}$
6.14	$3.516\times {10}^{-30}$
6.21	$4.474\times {10}^{-08}$
6.25	$4.745\times {10}^{-04}$
6.29	$3.763\times {10}^{-07}$
7.10	$2.125\times {10}^{-07}$
7.13	$2.893\times {10}^{-04}$
7.16	$2.347\times {10}^{-06}$

roGFP2 and Cu(I)

Distance (Å)	Density
0.15	$2.581\times {10}^{-08}$
0.69	$1.175\times {10}^{-168}$
1.21	$3.316\times {10}^{-14}$
1.73	$1.494\times {10}^{+00}$
2.53	$4.433\times {10}^{-02}$
3.13	$2.391\times {10}^{-01}$
3.57	$9.003\times {10}^{-02}$
3.60	$9.014\times {10}^{-02}$
3.69	$7.925\times {10}^{-02}$
3.75	$8.158\times {10}^{-02}$
3.92	$6.893\times {10}^{-02}$
3.96	$6.949\times {10}^{-02}$
4.02	$6.581\times {10}^{-02}$
4.07	$6.827\times {10}^{-02}$
4.12	$6.589\times {10}^{-02}$
4.21	$7.558\times {10}^{-02}$
4.25	$7.348\times {10}^{-02}$
4.35	$7.834\times {10}^{-02}$
4.39	$7.739\times {10}^{-02}$
4.42	$7.770\times {10}^{-02}$
4.45	$7.722\times {10}^{-02}$
4.53	$8.196\times {10}^{-02}$
4.56	$8.157\times {10}^{-02}$
4.62	$8.566\times {10}^{-02}$
4.80	$7.394\times {10}^{-02}$
4.84	$7.512\times {10}^{-02}$
5.27	$4.658\times {10}^{-02}$
5.31	$4.950\times {10}^{-02}$
5.50	$3.781\times {10}^{-02}$
5.54	$3.873\times {10}^{-02}$
5.60	$3.687\times {10}^{-02}$
5.65	$3.987\times {10}^{-02}$
5.73	$3.602\times {10}^{-02}$
5.78	$3.748\times {10}^{-02}$
5.84	$3.336\times {10}^{-02}$
5.89	$3.518\times {10}^{-02}$
5.99	$2.851\times {10}^{-02}$
6.14	$2.362\times {10}^{-02}$
6.23	$1.935\times {10}^{-02}$
6.27	$1.988\times {10}^{-02}$
6.43	$1.431\times {10}^{-02}$
6.46	$1.442\times {10}^{-02}$
6.57	$9.219\times {10}^{-03}$
6.61	$1.031\times {10}^{-02}$
6.87	$5.185\times {10}^{-03}$
6.95	$6.284\times {10}^{-03}$
7.02	$4.811\times {10}^{-03}$
7.08	$4.941\times {10}^{-03}$
7.24	$1.993\times {10}^{-03}$
7.29	$2.272\times {10}^{-03}$
7.38	$1.075\times {10}^{-03}$
7.43	$1.618\times {10}^{-03}$
7.49	$1.148\times {10}^{-03}$
7.54	$1.264\times {10}^{-03}$
7.65	$5.581\times {10}^{-04}$
7.70	$7.944\times {10}^{-04}$
7.75	$4.506\times {10}^{-04}$
7.80	$5.470\times {10}^{-04}$
7.86	$3.215\times {10}^{-04}$
7.90	$4.106\times {10}^{-04}$
7.96	$8.748\times {10}^{-05}$
8.02	$2.381\times {10}^{-04}$
8.08	$7.335\times {10}^{-05}$
8.15	$2.795\times {10}^{-04}$
8.22	$2.273\times {10}^{-05}$
8.27	$1.072\times {10}^{-04}$
8.30	$7.110\times {10}^{-05}$
8.40	$2.894\times {10}^{-04}$
8.62	$4.436\times {10}^{-13}$

Potential of mean force

Quantitative

Reduced roGFP2

Distance (Å)	PMF [kcal/mol]
0.71	334.736
1.73	-1.077
2.27	0.631
2.53	0.129
2.87	0.698
3.11	0.413
3.15	0.432
3.18	0.423
3.24	0.452
3.54	-0.001
4.02	0.935
4.05	0.929
4.13	0.947
4.31	0.705
4.33	0.707
4.38	0.680
4.88	1.511
4.93	1.451
4.95	1.457
4.98	1.447
5.05	1.518
5.11	1.453
5.20	1.559
5.23	1.539
5.96	3.393
6.01	3.294
6.04	3.306
6.08	3.162
6.16	3.538
6.19	3.484
6.21	3.520
6.25	3.410
6.34	5.420
6.38	4.566
6.44	5.957
6.49	4.533
6.53	5.337
6.58	4.531
6.67	9.505
6.76	4.538
7.56	427.100
7.58	67.809
9.99	67.809

Oxidized roGFP2

Distance (Å)	PMF [kcal/mol]
0.32	403.579
0.34	65.876
1.05	65.876
1.07	432.789
1.75	-3.084
2.56	-0.456
2.59	-0.544
2.62	-0.113
2.65	-0.380
2.67	-0.338
2.69	-0.384
2.82	-0.089
2.91	-0.473
2.94	-0.287
2.99	-0.526
3.01	-0.478
3.10	-0.641
3.13	-0.557
3.16	-0.620
3.18	-0.506
3.20	-0.582
3.28	-0.339
3.34	-0.407
3.41	-0.185
3.43	-0.201
3.46	-0.022
3.49	-0.187
3.52	0.018
3.58	0.010
3.60	-0.135
3.67	-0.007
3.71	0.165
3.73	0.070
3.83	0.340
3.85	0.276
3.88	0.562
3.91	0.240
3.94	0.640
3.99	0.622
4.01	0.376
4.04	0.545
4.06	0.438
4.10	0.699
4.12	0.530
4.15	0.753
4.18	0.335
4.27	0.740
4.30	0.479
4.33	0.553
4.36	0.313
4.38	0.485
4.41	0.289
4.44	0.488
4.50	0.200
4.54	0.603
4.59	0.240
4.62	0.740
4.65	0.322
4.68	0.367
4.70	0.344
4.72	0.352
4.75	0.220
4.78	0.581
4.81	0.377
4.85	0.602
4.87	0.508
4.90	0.649
4.92	0.594
4.95	0.888
5.06	0.627
5.08	0.774
5.10	0.724
5.13	1.027
5.16	0.788
5.18	1.076
5.21	0.927
5.26	1.666
5.29	1.431
5.31	1.484
5.36	1.213
5.43	2.053
5.47	1.398
5.53	2.974
5.57	1.456
5.60	2.255
5.62	1.958
5.65	3.314
5.69	1.606
5.73	3.109
5.76	1.210
5.82	6.243
5.88	1.483
5.96	22.641
6.04	2.181
6.14	37.672
6.25	1.803
6.58	414.380
6.60	65.876
6.79	65.876
6.81	417.763
7.13	2.098
7.45	402.488
7.47	65.876

roGFP2 and Cu(I)

Distance (Å)	PMF [kcal/mol]
0.69	229.101
1.73	-1.658
2.53	0.440
3.13	-0.565
3.57	0.017
3.60	0.016
3.69	0.093
3.75	0.076
3.92	0.176
3.96	0.171
4.02	0.204
4.07	0.182
4.12	0.203
4.21	0.121
4.25	0.138
4.35	0.100
4.39	0.107
4.42	0.105
4.45	0.109
4.53	0.073
4.56	0.076
4.62	0.047
4.80	0.135
4.84	0.125
5.27	0.410
5.31	0.374
5.50	0.534
5.54	0.520
5.60	0.549
5.65	0.503
5.73	0.563
5.78	0.540
5.84	0.609
5.89	0.577
5.99	0.703
6.14	0.815
6.23	0.934
6.27	0.918
6.43	1.113
6.46	1.109
6.57	1.376
6.61	1.309
6.87	1.719
6.95	1.604
7.02	1.763
7.08	1.747
7.24	2.289
7.29	2.211
7.38	2.657
7.43	2.413
7.49	2.618
7.54	2.560
7.65	3.048
7.70	2.837
7.75	3.175
7.80	3.060
7.86	3.377
7.90	3.231
7.96	4.152
8.02	3.556
8.08	4.257
8.15	3.460
8.22	4.956
8.27	4.031
8.30	4.276
8.40	3.439
9.40	427.399
9.42	67.217

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