Statistics Forcefields Terms About Author
 

Hydration of the 170 small peptides in SPC/E water in the method
of Integral Equation Theory of Liquids with RISM approximation.
All-atom CHARMM force field.

1 +1 25 390 39.86 -1276.69 55.14 698.28 221.02 243.65 0.17 29 508 85
2 +1 25 390 40.77 -1318.50 52.10 670.90 193.25 215.89 0.14 29 502 81
3 +13 55 899 74.78 -8285.90 158.34 -1150.52 -849.67 -553.71 2.74 34 697 415
4 -2 29 411 30.54 -2162.22 123.31 429.61 -182.55 -227.53 0.08 31 541 94
5 -2 29 411 31.58 -2177.82 119.32 421.75 -229.12 -274.11 0.08 32 562 96
6 -3 8 114 18.00 -1072.45 18.25 -164.69 280.47 213.01 0.05 25 423 12
7 -3 31 520 40.64 -2485.86 85.32 624.63 -220.15 -287.69 0.22 33 542 139
8 -1 17 209 20.42 -584.84 18.07 479.73 126.71 104.23 0.05 27 416 25
9 -1 13 220 27.39 -1026.49 41.70 224.10 213.89 191.44 0.06 27 425 32
10 -1 18 294 31.62 -2349.64 92.11 -198.06 389.66 367.19 0.18 27 434 46
11 +2 19 339 34.07 -2214.55 104.96 84.81 60.52 105.63 0.15 30 521 69
12 -1 24 334 26.87 -1096.78 55.63 686.50 27.13 4.67 0.07 29 490 63
13 0 28 441 42.88 -1989.06 92.23 584.36 222.66 222.62 0.19 29 507 113
14 0 28 441 41.56 -2780.21 111.38 155.48 136.67 136.63 0.18 31 531 94
15 0 40 601 45.15 -3424.89 93.87 296.88 -11.97 -12.02 0.11 31 514 153
16 0 40 601 42.95 -3111.18 80.54 408.04 -20.09 -20.18 0.07 32 571 166
17 -1 37 451 57.52 -1330.97 33.35 892.52 528.34 505.73 0.10 30 532 100
18 +1 23 332 28.13 -1094.85 45.83 626.34 144.10 166.64 0.07 29 503 62
19 +8 34 589 57.33 -4515.17 104.91 -272.66 109.10 289.61 0.48 31 534 159
20 0 40 601 49.12 -3111.03 88.09 533.84 87.53 87.70 0.27 32 576 177
21 0 40 601 51.87 -2899.75 81.00 617.88 -39.16 -39.20 0.24 30 521 196
22 +1 29 468 51.80 -1444.85 66.36 922.62 323.73 346.43 0.20 29 490 105
23 -2 28 434 40.17 -2695.68 143.68 223.82 112.05 67.06 0.10 30 528 112
24 -1 28 439 40.74 -2441.51 77.55 252.46 262.16 239.58 0.18 30 515 94
25 -1 28 439 42.50 -2484.96 87.41 215.86 580.00 557.46 0.15 29 472 94
26 -1 31 502 42.93 -1534.39 85.36 1031.66 33.38 10.93 0.18 31 520 122
27 -2 34 533 53.90 -2023.64 23.41 752.29 411.32 366.39 0.22 30 530 132
28 -2 34 533 58.73 -2019.58 27.61 758.16 516.49 471.54 0.27 30 576 139
29 +1 25 371 36.33 -1872.55 35.60 269.43 250.94 273.39 0.06 28 479 78
30 +1 25 371 35.29 -1674.68 38.45 385.37 82.59 105.06 0.07 30 453 63
31 0 22 313 38.40 -416.23 -5.31 864.26 392.12 392.16 0.06 28 449 49
32 -1 23 313 36.59 -643.24 9.16 746.45 339.96 317.46 0.04 27 439 54
33 +4 27 516 54.68 -3960.64 131.53 -281.94 17.94 108.22 0.52 30 528 145
34 +4 27 516 49.07 -4240.44 145.28 -387.22 44.10 134.37 0.43 30 559 135
35 -3 36 555 59.34 -3382.61 70.19 17.99 594.26 526.22 0.47 30 551 151
36 +6 34 578 49.37 -3694.80 122.68 102.42 -101.14 34.11 0.29 32 589 168
37 +6 34 578 46.95 -3428.56 125.44 241.79 -119.68 15.69 0.33 32 602 173
38 -3 32 527 41.86 -3078.67 107.18 334.00 -87.67 -155.23 0.28 32 548 150
39 0 15 238 28.05 -397.26 -8.00 579.90 337.54 337.58 0.04 27 428 33
40 +3 22 396 41.18 -1973.27 68.81 350.50 343.48 411.07 0.30 28 450 85
41 +3 22 396 40.73 -1985.19 52.84 313.83 399.34 466.93 0.27 28 457 76
42 +7 31 517 37.72 -3110.34 35.84 85.93 266.64 424.56 0.18 30 486 131
43 +1 25 413 42.98 -1898.12 64.92 425.21 338.29 360.95 0.11 29 513 90
44 +1 25 413 44.49 -1905.68 67.84 418.53 361.54 384.33 0.12 30 567 93
45 +1 26 433 44.12 -1858.28 64.24 534.73 193.24 215.93 0.14 30 560 104
46 +1 26 433 37.79 -2138.90 48.70 287.95 252.37 274.92 0.08 28 469 90
47 +1 25 413 43.53 -1940.76 18.30 254.56 490.37 513.02 0.08 28 465 91
48 -1 31 467 43.90 -2088.18 97.33 607.62 136.36 113.85 0.09 29 482 115
49 +3 28 414 35.74 -1475.17 39.64 697.23 130.26 197.87 0.13 30 498 98
50 +1 9 127 21.69 -892.82 19.00 -69.59 345.61 368.10 0.04 23 338 10
51 +8 25 432 39.24 -3274.51 66.59 -164.26 161.34 341.75 0.19 30 505 107
52 +4 13 274 28.65 -1524.16 20.81 129.80 256.04 346.15 0.07 28 511 44
53 +4 15 275 29.30 -1784.13 32.83 40.70 100.28 190.37 0.13 29 514 58
54 +4 25 432 37.57 -1769.35 35.72 596.12 139.29 229.38 0.10 30 470 102
55 +3 15 238 30.89 -1397.16 29.88 85.73 230.05 297.60 0.11 27 410 33
56 +3 15 238 26.47 -1641.64 45.69 -12.79 135.99 203.51 0.12 28 466 36
57 -3 15 217 31.10 -1729.91 54.43 -132.51 372.24 304.74 0.11 27 446 32
58 -3 20 325 32.84 -3702.06 131.91 -688.04 -98.36 -165.90 0.26 30 551 65
59 -3 20 325 32.12 -3651.32 129.77 -668.90 -100.02 -167.55 0.25 30 537 67
60 -3 20 317 33.85 -4557.73 84.22 -1245.42 280.90 213.38 0.37 28 484 56
61 +7 28 497 38.47 -2788.86 82.93 373.36 -440.91 -283.09 0.17 31 504 130
62 +7 28 497 37.27 -2743.92 70.89 377.28 -594.48 -436.60 0.14 31 547 155
63 +6 20 343 34.27 -2167.65 54.42 27.48 145.57 280.80 0.13 28 417 61
64 0 28 381 32.00 -1778.46 75.85 477.11 -46.44 -46.40 0.13 30 491 75
65 +2 38 623 55.43 -2570.70 149.58 888.12 -14.12 31.08 0.16 31 528 175
66 -2 21 327 27.98 -1315.23 35.30 479.04 69.10 24.08 0.06 28 442 57
67 +1 17 254 22.27 -983.69 35.74 410.12 -122.05 -99.51 0.06 27 453 40
68 -7 17 239 25.34 -3361.54 71.49 -804.92 208.63 51.06 0.11 28 476 35
69 +2 21 312 35.80 -1109.88 9.02 510.78 348.93 394.08 0.17 27 425 50
70 +3 21 377 34.86 -1774.41 52.65 387.77 229.27 296.89 0.18 29 487 79
71 +3 25 416 38.80 -1081.91 55.07 974.26 17.31 84.95 0.09 29 468 87
72 -1 11 135 19.59 -798.54 13.42 49.35 315.90 293.41 0.05 25 377 14
73 -1 11 135 18.13 -721.54 14.65 86.76 323.10 300.61 0.05 25 401 13
74 +3 20 333 34.42 -1342.54 54.68 495.55 123.72 191.29 0.07 29 503 62
75 -2 35 483 40.47 -2201.37 117.28 671.13 -229.44 -274.49 0.14 31 490 108
76 -1 31 440 34.80 -1315.71 72.34 965.55 97.08 74.60 0.06 31 496 93
77 0 29 470 53.44 -1773.21 69.50 724.65 436.35 436.42 0.33 29 468 112
78 -4 39 655 60.73 -2954.95 135.95 938.34 -79.56 -170.09 0.41 33 607 241
79 +1 11 166 19.97 -574.66 12.83 261.33 284.72 307.25 0.04 26 421 19
80 -1 13 163 19.75 -853.04 19.78 120.08 292.25 269.76 0.05 26 438 19
81 -1 13 163 19.59 -795.07 16.37 154.80 211.42 188.93 0.05 26 419 18
82 +3 49 732 72.36 -2500.76 -17.55 1004.19 702.13 770.38 0.54 32 628 271
83 +1 26 377 56.69 -1237.36 -15.15 519.87 737.19 759.85 0.10 29 533 84
84 +1 26 377 48.63 -1187.24 -12.69 545.86 642.25 664.87 0.09 28 439 69
85 +2 46 691 77.85 -2074.78 65.81 1361.37 555.47 601.17 0.71 30 569 257
86 +2 46 691 70.47 -2368.42 87.19 1183.59 188.75 234.28 0.60 32 675 292
87 +2 46 691 76.43 -1935.50 63.15 1425.04 450.56 496.25 0.66 31 604 248
88 0 41 667 65.86 -3060.24 157.98 801.85 227.55 227.71 0.15 32 627 226
89 +11 40 695 43.66 -5106.44 63.07 -247.41 -475.51 -227.12 0.27 31 525 212
90 +11 40 695 54.22 -4862.42 73.98 -98.48 -314.81 -66.09 0.50 31 511 198
91 +5 20 323 38.49 -2115.76 50.10 56.82 180.98 293.66 0.22 28 451 54
92 +5 20 323 37.11 -1855.79 47.03 199.84 134.56 247.25 0.20 29 497 58
93 +5 32 547 50.64 -2009.97 59.28 854.78 192.83 305.98 0.20 29 494 130
94 +4 37 629 43.14 -2501.49 140.15 1022.42 -526.39 -436.14 0.17 33 593 232
95 +4 37 629 40.95 -2569.95 123.97 943.79 -942.45 -852.20 0.11 33 565 199
96 +4 34 584 55.35 -2448.17 131.79 873.93 -224.36 -133.97 0.33 32 561 165
97 +4 34 584 59.18 -2405.05 127.45 873.82 -47.11 43.16 0.36 32 581 189
98 +5 18 282 29.17 -1466.93 7.63 219.81 202.47 315.12 0.07 27 418 41
99 -1 28 387 31.82 -1352.76 54.80 707.65 -92.20 -114.70 0.07 29 456 81
100 -1 44 675 71.59 -1733.07 77.94 1533.85 425.59 403.10 0.18 31 606 251
101 +1 14 192 21.70 -502.45 -13.23 339.17 363.92 386.44 0.04 25 394 23
102 +2 14 236 28.62 -1136.89 43.72 215.18 252.90 297.97 0.07 27 412 32
103 +3 20 363 34.67 -1096.91 57.37 802.01 -4.78 62.90 0.14 29 497 70
104 -1 16 236 27.40 -846.89 15.96 382.49 355.73 333.24 0.05 27 424 32
105 +1 14 210 23.03 -571.77 12.06 435.75 234.25 256.78 0.04 27 453 29
106 +1 14 213 23.94 -643.22 22.49 411.21 212.77 235.30 0.05 27 436 28
107 +7 23 335 28.12 -2830.69 49.68 -252.61 -313.16 -155.48 0.08 30 524 61
108 -2 48 758 54.96 -2774.75 73.64 1245.50 -41.84 -86.97 0.30 32 588 269
109 +2 14 233 26.62 -998.78 46.43 306.22 85.64 130.68 0.05 28 469 32
110 +2 23 387 39.07 -1484.53 65.54 595.53 338.55 383.72 0.08 29 474 75
111 +7 16 334 30.52 -2846.59 74.55 -260.86 -96.50 61.17 0.12 30 577 73
112 +7 16 326 28.04 -2932.31 78.95 -302.07 -241.03 -83.41 0.09 30 545 68
113 +6 12 262 24.80 -2296.09 52.02 -270.06 -62.06 73.03 0.07 27 444 38
114 0 12 168 21.97 -830.70 25.18 123.41 272.58 272.59 0.06 25 380 18
115 -2 13 226 27.70 -1220.04 20.22 93.93 513.40 468.39 0.06 26 435 31
116 +2 16 255 22.60 -827.64 35.81 526.00 -186.86 -141.81 0.05 28 479 39
117 +8 25 451 39.42 -3430.81 70.87 -159.28 -233.96 -53.64 0.17 31 551 106
118 +8 25 451 38.96 -3552.28 78.97 -212.02 -260.03 -79.75 0.15 31 562 119
119 +1 9 158 18.12 -713.40 29.80 154.89 190.68 213.19 0.05 26 407 20
120 +1 9 158 19.46 -635.28 13.70 146.64 317.88 340.38 0.04 25 408 16
121 +12 32 596 50.81 -6259.01 111.35 -1070.77 -407.88 -136.85 0.93 31 505 158
122 +4 13 260 21.46 -1968.57 58.43 -96.14 -207.99 -117.96 0.09 29 501 42
123 +4 20 283 28.19 -1622.98 14.32 146.19 200.26 290.35 0.08 27 455 42
124 +4 25 361 31.15 -1950.32 23.96 247.37 160.14 250.28 0.07 29 448 65
125 +6 17 313 28.11 -2251.03 31.44 -87.33 124.12 259.29 0.09 29 475 52
126 +6 17 313 26.58 -2267.56 45.19 -54.16 -42.58 92.55 0.07 28 451 48
127 0 25 405 40.96 -935.06 30.46 946.52 106.07 106.09 0.05 29 453 78
128 -1 28 429 37.95 -1925.15 102.01 538.34 248.75 226.20 0.08 30 456 80
129 +1 14 177 20.79 -788.15 22.71 235.28 201.36 223.89 0.07 27 451 23
130 +1 16 259 28.03 -1846.91 91.38 -36.53 271.69 294.26 0.08 27 443 39
131 0 20 330 34.33 -1940.55 98.70 154.54 174.08 174.07 0.13 28 473 61
132 0 20 330 37.97 -2085.85 84.45 40.69 362.64 362.58 0.12 28 450 62
133 0 20 330 37.06 -2003.83 89.87 90.10 375.36 375.32 0.13 28 466 52
134 -2 24 390 39.86 -1967.18 91.05 382.66 261.81 216.75 0.12 30 503 91
135 -2 24 390 38.27 -1998.84 90.68 357.51 234.97 189.92 0.12 29 478 74
136 0 38 608 55.94 -3321.82 172.13 406.13 168.22 168.36 0.06 31 569 189
137 0 38 608 53.95 -3231.42 171.82 435.31 274.15 274.19 0.09 31 579 176
138 -1 18 247 25.16 -1245.35 41.91 227.98 304.93 282.47 0.06 27 424 34
139 -1 18 247 25.23 -1346.92 47.44 165.46 388.64 366.17 0.06 27 441 38
140 -2 18 326 30.87 -1149.15 51.80 590.19 111.77 66.75 0.07 28 458 52
141 -1 17 203 19.49 -574.03 18.95 471.78 115.18 92.70 0.05 27 431 26
142 +1 32 555 50.23 -2237.65 118.14 910.09 -92.15 -69.50 0.08 32 580 157
143 +2 25 405 32.34 -1572.69 59.50 609.06 -16.11 28.95 0.11 30 510 84
144 +2 25 405 36.76 -1624.55 60.53 590.71 -34.00 11.04 0.12 30 484 97
145 -2 38 563 57.65 -3323.30 159.74 241.64 398.63 353.72 0.57 31 545 155
146 +1 11 155 20.66 -928.55 7.37 15.36 260.56 283.07 0.07 26 444 18
147 0 21 356 32.37 -1239.36 53.05 613.60 86.48 86.49 0.05 29 501 68
148 0 21 356 40.45 -1321.73 54.12 564.53 286.04 286.11 0.07 28 495 64
149 0 34 553 51.17 -2815.82 65.67 369.46 463.57 463.86 0.14 29 476 134
150 +2 36 586 54.37 -2506.65 95.49 835.84 -0.89 44.54 0.26 33 670 201
151 -2 21 281 26.66 -1180.33 37.41 430.78 44.68 -0.31 0.07 28 471 42
152 +5 20 356 32.79 -1958.43 43.89 202.30 113.64 226.33 0.09 29 474 64
153 -1 21 334 35.43 -1827.84 73.34 257.43 168.94 146.42 0.10 28 456 55
154 0 10 153 18.03 -822.08 36.30 99.58 231.91 231.93 0.05 26 440 17
155 -1 10 141 15.60 -770.69 34.86 102.12 135.46 112.98 0.06 26 412 14
156 -3 16 211 25.14 -1551.84 22.92 -124.32 412.90 345.39 0.06 26 414 25
157 -3 16 211 20.93 -1653.08 32.38 -154.18 241.34 173.83 0.06 27 438 27
158 -3 26 396 40.37 -2673.70 101.05 3.95 404.04 336.51 0.14 29 513 79
159 -3 26 396 43.91 -2605.46 88.74 18.80 495.35 427.83 0.11 29 481 76
160 +4 37 626 47.51 -2934.56 146.16 747.12 -287.26 -197.02 0.32 33 568 197
161 +4 35 602 45.50 -2592.67 152.42 838.09 -110.79 -20.59 0.16 33 582 174
162 +4 35 602 49.46 -2694.91 124.53 741.67 -2.79 87.38 0.23 32 573 178
163 +4 34 591 48.02 -2644.85 122.46 741.30 -194.58 -104.43 0.19 33 591 170
164 +4 34 591 40.94 -2754.16 111.96 699.45 -180.51 -90.28 0.20 32 593 190
165 +1 28 382 28.84 -1673.08 39.93 495.10 -445.11 -422.47 0.06 31 515 76
166 0 27 402 45.31 -1398.91 69.38 665.71 503.98 504.02 0.07 30 529 91
167 0 27 402 47.00 -1458.64 79.95 661.64 386.15 386.16 0.07 29 571 94
168 +4 18 278 24.03 -1866.85 53.33 3.65 -169.92 -79.88 0.06 29 502 43
169 +3 25 430 45.53 -1015.77 27.22 1015.48 36.11 103.89 0.19 30 524 94
170 +3 25 430 44.12 -1005.75 30.81 1025.06 96.52 164.26 0.18 29 502 109
 
©  Dmitry A. Tikhonov ,     IMPB RAS   
Last Modified : 23-Mar-2003 00:56:13