UNIVERSITY OF HOUSTON BROWNIAN DYNAMICS (Release experimental) AUTHORS : Jeffry Madura : Malcolm Davis : Rebecca Wade : Brock Luty : Michael Gilson : Jan Antosiewicz date/time : 18-Jan-1998 12:49:05 CST CURRENT MAXIMUM PROGRAM DIMENSIONS Maximum Number of Atoms : 13000 Maximum Grid Size : 110^3 Maximum Number of Subunits : 40 Maximum Entries in Atomic Database : 1000 Maximum Equivalences in Atomic Database : 1000 Maximum Number of Runs : 1000 Maximum Number of Reaction Sites : 40 Maximum Number of Criteria per Reaction Site : 10 Maximum Number of Columns in an Atomic Database : 16 Maximum Number of Diffusing Units : 5 Maximum Number of Diffusing Subunits : 15 Maximum Number of Distance Constraints : 30 Maximum Number of Molecules : 50 Maximum Number of Time Step Regions : 5 Maximum Number of Time Steps for Correlation Func.: 11 Maximum Number of Bins for Dihedral Distributions : 360 Maximum Number of Trajectories for Analysis : 1 Maximum Number of Traj. Files to be Concatenated : 10 Main > ! Main > ! assign exval = 0.0 end Main > ! 20.363 43.851 12.047 Main > assign dim = 110 end ASSIGNMENT Set the variable: dim = 0.11000000000000E+03 Main > assign xcent =20.363 end ASSIGNMENT Set the variable: xcent = 0.20363000869751E+02 Main > assign ycent =43.851 end ASSIGNMENT Set the variable: ycent = 0.43851001739502E+02 Main > assign zcent =12.047 end ASSIGNMENT Set the variable: zcent = 0.12046999931335E+02 Main > ! Main > read ! read Read > mol 1 ! # 1 Read > file "1brsAH.pdb" ! from a file Read > fpdb ! in PDB format Read > end READ MODULE READ COORDINATES Molecule number : 1 Coordinate file :1brsAH.pdb File format :fixed format PDB Atoms read : 1073 Main > Main > set ! read Set > charge ! set the charges Set > radius ! and the radii of all of the atoms Set > param opls ! using the parameter set "opls" Set > file "uhbd.qtable" ! from the file Set > end SET MODULE Setting : charges Setting : radii Parameter set :opls Database file :uhbd.qtable Reading of database completed : Number of entries : 389 Number of equivalences : 169 Assignments made : 1073 Main > Main > print apar mol1 end ! check after PRINT MODULE PRINTING ATOMIC PARAMETER INFORMATION Atom Residue Coordinates(x,y,z) Charge Radii 1 n ntrma 3 16.783 48.812 26.447 -0.300 1.625 2 ca ntrma 3 17.591 48.101 25.416 0.310 1.900 3 c val a 3 16.643 47.160 24.676 0.500 1.875 4 o val a 3 16.213 46.129 25.220 -0.500 1.480 5 cb val a 3 18.813 47.329 25.940 0.000 1.925 6 cg1 val a 3 19.512 46.623 24.799 0.000 1.955 7 cg2 val a 3 19.838 48.188 26.670 0.000 1.955 8 ht1 ntrma 3 17.350 49.529 26.942 0.330 1.200 9 ht2 ntrma 3 15.971 49.245 25.962 0.330 1.200 10 ht3 ntrma 3 16.436 48.095 27.118 0.330 1.200 11 n ile a 4 16.327 47.509 23.466 -0.570 1.625 12 ca ile a 4 15.435 46.625 22.666 0.200 1.900 13 c ile a 4 16.364 45.902 21.716 0.500 1.875 14 o ile a 4 16.847 46.590 20.823 -0.500 1.480 15 cb ile a 4 14.415 47.516 21.981 0.000 1.925 16 cg1 ile a 4 13.710 48.294 23.129 0.000 1.952 17 cg2 ile a 4 13.485 46.762 21.052 0.000 1.955 18 cd1 ile a 4 12.870 49.416 22.486 0.000 1.952 19 h ile a 4 16.803 48.194 22.915 0.370 1.200 20 n asn a 5 16.649 44.649 21.953 -0.570 1.625 21 ca asn a 5 17.576 43.909 21.092 0.200 1.900 22 c asn a 5 17.217 42.451 20.905 0.500 1.875 23 o asn a 5 18.091 41.583 20.672 -0.500 1.480 24 cb asn a 5 18.988 44.035 21.701 0.000 1.952 25 cg asn a 5 19.128 43.156 22.915 0.500 1.875 26 od1 asn a 5 18.134 42.901 23.600 -0.500 1.480 27 nd2 asn a 5 20.272 42.610 23.295 -0.850 1.625 28 h asn a 5 16.300 44.214 22.782 0.370 1.200 29 hd21 asn a 5 21.185 42.778 22.917 0.425 1.200 30 hd21 asn a 5 20.132 41.937 24.023 0.425 1.200 31 n thr a 6 15.924 42.149 21.003 -0.570 1.625 32 ca thr a 6 15.446 40.768 20.856 0.200 1.900 33 c thr a 6 14.741 40.706 19.505 0.500 1.875 34 o thr a 6 14.398 41.793 19.033 -0.500 1.480 35 cb thr a 6 14.481 40.439 22.001 0.265 1.925 36 og1 thr a 6 13.321 41.275 21.844 -0.700 1.535 37 cg2 thr a 6 15.159 40.705 23.356 0.000 1.955 38 h thr a 6 15.259 42.886 21.113 0.370 1.200 39 hg1 thr a 6 12.686 40.921 22.462 0.435 1.200 40 n phe a 7 14.524 39.531 18.945 -0.570 1.625 41 ca phe a 7 13.825 39.493 17.635 0.200 1.900 42 c phe a 7 12.489 40.210 17.620 0.500 1.875 43 o phe a 7 12.204 41.045 16.703 -0.500 1.480 44 cb phe a 7 13.694 38.006 17.218 0.000 1.952 45 cg phe a 7 14.994 37.396 16.747 0.000 1.875 46 cd1 phe a 7 15.630 37.888 15.591 0.000 1.875 47 cd2 phe a 7 15.555 36.335 17.454 0.000 1.875 48 ce1 phe a 7 16.820 37.312 15.166 0.000 1.875 49 ce2 phe a 7 16.766 35.786 17.062 0.000 1.875 50 cz phe a 7 17.389 36.268 15.923 0.000 1.875 51 h phe a 7 14.894 38.692 19.346 0.370 1.200 52 n asp a 8 11.589 39.916 18.576 -0.570 1.625 53 ca asp a 8 10.259 40.555 18.622 0.200 1.900 54 c asp a 8 10.215 42.022 19.020 0.500 1.875 55 o asp a 8 9.427 42.784 18.475 -0.500 1.480 56 cb asp a 8 9.331 39.912 19.686 -0.100 1.952 57 cg asp a 8 8.880 38.580 19.134 0.700 1.875 58 od1 asp a 8 8.203 38.625 18.082 -0.800 1.480 59 od2 asp a 8 9.314 37.630 19.809 -0.800 1.480 60 h asp a 8 11.720 39.159 19.211 0.370 1.200 61 n gly a 9 11.039 42.359 20.025 -0.570 1.625 62 ca gly a 9 11.036 43.791 20.394 0.200 1.900 63 c gly a 9 11.474 44.625 19.176 0.500 1.875 64 o gly a 9 10.794 45.617 18.852 -0.500 1.480 65 h gly a 9 11.749 41.717 20.327 0.370 1.200 66 n val a 10 12.585 44.269 18.512 -0.570 1.625 67 ca val a 10 13.062 45.031 17.341 0.200 1.900 68 c val a 10 12.110 44.889 16.152 0.500 1.875 69 o val a 10 11.847 45.872 15.464 -0.500 1.480 70 cb val a 10 14.485 44.662 16.905 0.000 1.925 71 cg1 val a 10 14.964 45.478 15.700 0.000 1.955 72 cg2 val a 10 15.468 44.862 18.059 0.000 1.955 73 h val a 10 13.065 43.417 18.742 0.370 1.200 74 n ala a 11 11.531 43.736 15.924 -0.570 1.625 75 ca ala a 11 10.611 43.525 14.819 0.200 1.900 76 c ala a 11 9.361 44.380 15.045 0.500 1.875 77 o ala a 11 8.860 44.943 14.089 -0.500 1.480 78 cb ala a 11 10.181 42.060 14.603 0.000 1.955 79 h ala a 11 11.784 42.940 16.470 0.370 1.200 80 n asp a 12 8.901 44.422 16.309 -0.570 1.625 81 ca asp a 12 7.697 45.240 16.539 0.200 1.900 82 c asp a 12 8.013 46.702 16.371 0.500 1.875 83 o asp a 12 7.220 47.462 15.836 -0.500 1.480 84 cb asp a 12 7.164 45.046 17.948 -0.100 1.952 85 cg asp a 12 6.425 43.730 18.017 0.700 1.875 86 od1 asp a 12 6.163 43.072 16.973 -0.800 1.480 87 od2 asp a 12 6.118 43.426 19.198 -0.800 1.480 88 h asp a 12 9.249 43.892 17.066 0.370 1.200 89 n tyr a 13 9.167 47.072 16.893 -0.570 1.625 90 ca tyr a 13 9.620 48.490 16.817 0.200 1.900 91 c tyr a 13 9.690 48.995 15.384 0.500 1.875 92 o tyr a 13 9.188 50.085 15.032 -0.500 1.480 93 cb tyr a 13 10.926 48.630 17.610 0.000 1.952 94 cg tyr a 13 11.250 50.052 17.940 0.000 1.875 95 cd1 tyr a 13 11.778 50.890 16.961 0.000 1.875 96 cd2 tyr a 13 11.018 50.565 19.225 0.000 1.875 97 ce1 tyr a 13 12.084 52.224 17.179 0.000 1.875 98 ce2 tyr a 13 11.337 51.903 19.462 0.000 1.875 99 cz tyr a 13 11.871 52.700 18.460 0.265 1.875 100 oh tyr a 13 12.218 54.015 18.731 -0.700 1.535 101 h tyr a 13 9.675 46.336 17.337 0.370 1.200 102 hh tyr a 13 12.039 54.144 19.651 0.435 1.200 103 n leu a 14 10.310 48.170 14.530 -0.570 1.625 104 ca leu a 14 10.462 48.469 13.074 0.200 1.900 105 c leu a 14 9.130 48.677 12.382 0.500 1.875 106 o leu a 14 8.879 49.623 11.617 -0.500 1.480 107 cb leu a 14 11.187 47.326 12.362 0.000 1.952 108 cg leu a 14 12.701 47.254 12.607 0.000 1.925 109 cd1 leu a 14 13.218 45.887 12.144 0.000 1.955 110 cd2 leu a 14 13.354 48.405 11.869 0.000 1.955 111 h leu a 14 10.659 47.321 14.923 0.370 1.200 112 n gln a 15 8.245 47.739 12.700 -0.570 1.625 113 ca gln a 15 6.909 47.856 12.084 0.200 1.900 114 c gln a 15 6.082 49.030 12.643 0.500 1.875 115 o gln a 15 5.247 49.545 11.906 -0.500 1.480 116 cb gln a 15 6.102 46.608 12.291 0.000 1.952 117 cg gln a 15 6.468 45.326 11.568 0.000 1.952 118 cd gln a 15 5.207 44.440 11.734 0.500 1.875 119 oe1 gln a 15 4.936 43.963 12.857 -0.500 1.480 120 ne2 gln a 15 4.501 44.315 10.618 -0.850 1.625 121 h gln a 15 8.497 46.954 13.275 0.370 1.200 122 he21 gln a 15 4.781 44.704 9.742 0.425 1.200 123 he22 gln a 15 3.648 43.805 10.686 0.425 1.200 124 n thr a 16 6.295 49.370 13.905 -0.570 1.625 125 ca thr a 16 5.563 50.466 14.515 0.200 1.900 126 c thr a 16 6.184 51.805 14.173 0.500 1.875 127 o thr a 16 5.391 52.680 13.789 -0.500 1.480 128 cb thr a 16 5.508 50.412 16.061 0.265 1.925 129 og1 thr a 16 5.155 49.078 16.422 -0.700 1.535 130 cg2 thr a 16 4.454 51.397 16.602 0.000 1.955 131 h thr a 16 7.021 48.903 14.415 0.370 1.200 132 hg1 thr a 16 5.731 48.463 15.968 0.435 1.200 133 n tyr a 17 7.475 51.953 14.316 -0.570 1.625 134 ca tyr a 17 8.094 53.244 14.026 0.200 1.900 135 c tyr a 17 8.846 53.359 12.710 0.500 1.875 136 o tyr a 17 9.290 54.481 12.455 -0.500 1.480 137 cb tyr a 17 9.016 53.605 15.253 0.000 1.952 138 cg tyr a 17 8.215 53.484 16.534 0.000 1.875 139 cd1 tyr a 17 7.292 54.484 16.907 0.000 1.875 140 cd2 tyr a 17 8.379 52.381 17.373 0.000 1.875 141 ce1 tyr a 17 6.542 54.405 18.081 0.000 1.875 142 ce2 tyr a 17 7.647 52.266 18.536 0.000 1.875 143 cz tyr a 17 6.742 53.282 18.875 0.265 1.875 144 oh tyr a 17 6.004 53.066 20.025 -0.700 1.535 145 h tyr a 17 7.965 51.108 14.427 0.370 1.200 146 hh tyr a 17 5.923 52.132 20.167 0.435 1.200 147 n his a 18 9.000 52.361 11.886 -0.570 1.625 148 ca his a 18 9.715 52.432 10.633 0.200 1.900 149 c his a 18 11.143 52.953 10.771 0.500 1.875 150 o his a 18 11.593 53.696 9.930 -0.500 1.480 151 cb his a 18 9.006 53.247 9.547 0.000 1.952 152 cg his a 18 7.801 52.440 9.200 0.130 1.875 153 nd1 his a 18 6.779 52.849 8.392 -0.570 1.625 154 cd2 his a 18 7.504 51.177 9.605 0.100 1.875 155 ce1 his a 18 5.899 51.845 8.311 0.410 1.875 156 ne2 his a 18 6.299 50.820 9.046 -0.490 1.625 157 h his a 18 8.564 51.483 12.093 0.370 1.200 158 hd1 his a 18 6.724 53.701 7.915 0.420 1.200 159 n lys a 19 11.830 52.494 11.773 -0.570 1.625 160 ca lys a 19 13.223 52.785 12.032 0.200 1.900 161 c lys a 19 13.638 51.864 13.181 0.500 1.875 162 o lys a 19 12.813 51.289 13.922 -0.500 1.480 163 cb lys a 19 13.361 54.261 12.349 0.000 1.952 164 cg lys a 19 12.764 54.582 13.711 0.000 1.952 165 cd lys a 19 12.621 56.039 14.024 0.000 1.952 166 ce lys a 19 12.690 56.180 15.549 0.310 1.952 167 nz lys a 19 12.367 57.571 15.997 -0.300 1.625 168 h lys a 19 11.343 51.941 12.451 0.370 1.200 169 hz1 lys a 19 12.675 57.682 16.982 0.330 1.200 170 hz2 lys a 19 12.939 58.186 15.387 0.330 1.200 171 hz3 lys a 19 11.352 57.779 15.880 0.330 1.200 172 n leu a 20 14.942 51.706 13.308 -0.570 1.625 173 ca leu a 20 15.490 50.911 14.398 0.200 1.900 174 c leu a 20 15.477 51.674 15.733 0.500 1.875 175 o leu a 20 15.597 52.906 15.688 -0.500 1.480 176 cb leu a 20 16.997 50.563 14.210 0.000 1.952 177 cg leu a 20 17.369 49.468 13.175 0.000 1.925 178 cd1 leu a 20 18.876 49.421 13.047 0.000 1.955 179 cd2 leu a 20 16.853 48.092 13.540 0.000 1.955 180 h leu a 20 15.540 52.178 12.663 0.370 1.200 181 n pro a 21 15.429 50.935 16.836 -0.570 1.625 182 ca pro a 21 15.507 51.530 18.180 0.285 1.900 183 c pro a 21 16.823 52.293 18.285 0.500 1.875 184 o pro a 21 17.814 52.029 17.600 -0.500 1.480 185 cb pro a 21 15.460 50.373 19.148 0.000 1.952 186 cg pro a 21 15.187 49.163 18.350 0.000 1.952 187 cd pro a 21 15.223 49.486 16.881 0.285 1.900 188 n asp a 22 16.884 53.217 19.230 -0.570 1.625 189 ca asp a 22 18.037 54.056 19.465 0.200 1.900 190 c asp a 22 19.283 53.361 19.914 0.500 1.875 191 o asp a 22 20.293 54.084 19.969 -0.500 1.480 192 cb asp a 22 17.729 55.158 20.517 -0.100 1.952 193 cg asp a 22 16.674 56.053 19.861 0.700 1.875 194 od1 asp a 22 16.440 56.029 18.612 -0.800 1.480 195 od2 asp a 22 16.026 56.821 20.629 -0.800 1.480 196 h asp a 22 16.025 53.503 19.647 0.370 1.200 197 n asn a 23 19.297 52.094 20.252 -0.570 1.625 198 ca asn a 23 20.541 51.459 20.716 0.200 1.900 199 c asn a 23 21.374 50.888 19.570 0.500 1.875 200 o asn a 23 22.396 50.251 19.820 -0.500 1.480 201 cb asn a 23 20.174 50.397 21.747 0.000 1.952 202 cg asn a 23 19.117 49.434 21.228 0.500 1.875 203 od1 asn a 23 17.957 49.843 21.013 -0.500 1.480 204 nd2 asn a 23 19.526 48.177 21.035 -0.850 1.625 205 h asn a 23 18.541 51.536 19.915 0.370 1.200 206 hd21 asn a 23 20.487 47.949 21.244 0.425 1.200 207 hd21 asn a 23 18.871 47.496 20.702 0.425 1.200 208 n tyr a 24 20.945 51.114 18.354 -0.570 1.625 209 ca tyr a 24 21.656 50.640 17.181 0.200 1.900 210 c tyr a 24 22.553 51.652 16.510 0.500 1.875 211 o tyr a 24 22.068 52.773 16.432 -0.500 1.480 212 cb tyr a 24 20.626 50.202 16.087 0.000 1.952 213 cg tyr a 24 20.189 48.827 16.506 0.000 1.875 214 cd1 tyr a 24 21.015 47.723 16.271 0.000 1.875 215 cd2 tyr a 24 19.021 48.656 17.222 0.000 1.875 216 ce1 tyr a 24 20.686 46.455 16.711 0.000 1.875 217 ce2 tyr a 24 18.649 47.374 17.639 0.000 1.875 218 cz tyr a 24 19.480 46.288 17.387 0.265 1.875 219 oh tyr a 24 19.086 45.021 17.801 -0.700 1.535 220 h tyr a 24 20.212 51.771 18.168 0.370 1.200 221 hh tyr a 24 18.267 45.122 18.267 0.435 1.200 222 n ile a 25 23.715 51.286 16.001 -0.570 1.625 223 ca ile a 25 24.578 52.199 15.259 0.200 1.900 224 c ile a 25 25.172 51.447 14.061 0.500 1.875 225 o ile a 25 25.395 50.276 14.269 -0.500 1.480 226 cb ile a 25 25.771 52.771 16.059 0.000 1.925 227 cg1 ile a 25 26.534 51.722 16.877 0.000 1.952 228 cg2 ile a 25 25.317 53.923 16.965 0.000 1.955 229 cd1 ile a 25 27.743 52.385 17.547 0.000 1.952 230 h ile a 25 23.997 50.327 16.019 0.370 1.200 231 n thr a 26 25.426 52.056 12.931 -0.570 1.625 232 ca thr a 26 26.038 51.377 11.797 0.200 1.900 233 c thr a 26 27.494 51.062 12.119 0.500 1.875 234 o thr a 26 28.087 51.511 13.124 -0.500 1.480 235 cb thr a 26 25.920 52.190 10.498 0.265 1.925 236 og1 thr a 26 26.761 53.334 10.617 -0.700 1.535 237 cg2 thr a 26 24.513 52.686 10.325 0.000 1.955 238 h thr a 26 25.181 53.029 12.926 0.370 1.200 239 hg1 thr a 26 26.281 53.913 11.217 0.435 1.200 240 n lys a 27 28.070 50.202 11.301 -0.570 1.625 241 ca lys a 27 29.445 49.766 11.371 0.200 1.900 242 c lys a 27 30.380 51.006 11.200 0.500 1.875 243 o lys a 27 31.386 51.069 11.940 -0.500 1.480 244 cb lys a 27 29.813 48.674 10.378 0.000 1.952 245 cg lys a 27 29.252 47.275 10.550 0.000 1.952 246 cd lys a 27 29.262 46.556 9.190 0.000 1.952 247 ce lys a 27 28.527 45.233 9.184 0.310 1.952 248 nz lys a 27 28.301 44.689 7.816 -0.300 1.625 249 h lys a 27 27.472 49.820 10.592 0.370 1.200 250 hz1 lys a 27 27.589 43.927 7.853 0.330 1.200 251 hz2 lys a 27 27.882 45.494 7.306 0.330 1.200 252 hz3 lys a 27 29.188 44.419 7.350 0.330 1.200 253 n ser a 28 30.065 51.898 10.290 -0.570 1.625 254 ca ser a 28 30.921 53.095 10.118 0.200 1.900 255 c ser a 28 30.861 53.965 11.379 0.500 1.875 256 o ser a 28 31.931 54.340 11.892 -0.500 1.480 257 cb ser a 28 30.576 53.824 8.842 0.265 1.952 258 og ser a 28 29.598 54.842 8.893 -0.700 1.535 259 h ser a 28 29.127 51.865 9.951 0.370 1.200 260 hg ser a 28 28.782 54.501 8.540 0.435 1.200 261 n glu a 29 29.644 54.238 11.881 -0.570 1.625 262 ca glu a 29 29.480 54.994 13.095 0.200 1.900 263 c glu a 29 30.271 54.473 14.278 0.500 1.875 264 o glu a 29 30.885 55.239 15.055 -0.500 1.480 265 cb glu a 29 28.024 54.943 13.609 0.000 1.952 266 cg glu a 29 27.241 55.947 12.793 -0.100 1.952 267 cd glu a 29 25.759 55.669 12.742 0.700 1.875 268 oe1 glu a 29 25.190 54.941 13.583 -0.800 1.480 269 oe2 glu a 29 25.141 56.183 11.766 -0.800 1.480 270 h glu a 29 28.831 53.934 11.384 0.370 1.200 271 n ala a 30 30.194 53.152 14.413 -0.570 1.625 272 ca ala a 30 30.882 52.447 15.509 0.200 1.900 273 c ala a 30 32.402 52.628 15.491 0.500 1.875 274 o ala a 30 33.105 52.864 16.481 -0.500 1.480 275 cb ala a 30 30.456 50.985 15.465 0.000 1.955 276 h ala a 30 29.588 52.656 13.781 0.370 1.200 277 n gln a 31 32.917 52.499 14.270 -0.570 1.625 278 ca gln a 31 34.337 52.632 13.972 0.200 1.900 279 c gln a 31 34.763 54.050 14.371 0.500 1.875 280 o gln a 31 35.831 54.168 14.955 -0.500 1.480 281 cb gln a 31 34.655 52.349 12.518 0.000 1.952 282 cg gln a 31 34.228 50.954 12.095 0.000 1.952 283 cd gln a 31 34.595 50.620 10.661 0.500 1.875 284 oe1 gln a 31 35.538 49.830 10.553 -0.500 1.480 285 ne2 gln a 31 33.988 51.130 9.576 -0.850 1.625 286 h gln a 31 32.263 52.300 13.536 0.370 1.200 287 he21 gln a 31 33.093 51.547 9.731 0.425 1.200 288 he22 gln a 31 34.422 51.085 8.681 0.425 1.200 289 n ala a 32 33.867 54.958 14.030 -0.570 1.625 290 ca ala a 32 34.025 56.381 14.312 0.200 1.900 291 c ala a 32 34.204 56.539 15.830 0.500 1.875 292 o ala a 32 34.972 57.436 16.207 -0.500 1.480 293 cb ala a 32 32.915 57.277 13.837 0.000 1.955 294 h ala a 32 33.096 54.720 13.441 0.370 1.200 295 n leu a 33 33.578 55.705 16.648 -0.570 1.625 296 ca leu a 33 33.760 55.849 18.082 0.200 1.900 297 c leu a 33 34.948 55.049 18.544 0.500 1.875 298 o leu a 33 35.160 55.048 19.757 -0.500 1.480 299 cb leu a 33 32.540 55.393 18.891 0.000 1.952 300 cg leu a 33 31.257 55.988 18.289 0.000 1.925 301 cd1 leu a 33 30.054 55.468 19.041 0.000 1.955 302 cd2 leu a 33 31.346 57.501 18.316 0.000 1.955 303 h leu a 33 32.958 55.006 16.290 0.370 1.200 304 n gly a 34 35.639 54.375 17.657 -0.570 1.625 305 ca gly a 34 36.785 53.608 18.167 0.200 1.900 306 c gly a 34 36.614 52.104 18.180 0.500 1.875 307 o gly a 34 37.432 51.459 18.836 -0.500 1.480 308 h gly a 34 35.326 54.321 16.716 0.370 1.200 309 n trp a 35 35.581 51.640 17.469 -0.570 1.625 310 ca trp a 35 35.340 50.215 17.396 0.200 1.900 311 c trp a 35 36.341 49.543 16.451 0.500 1.875 312 o trp a 35 36.490 49.989 15.313 -0.500 1.480 313 cb trp a 35 33.956 49.950 16.834 0.000 1.952 314 cg trp a 35 33.560 48.497 16.647 -0.055 1.875 315 cd1 trp a 35 33.603 47.469 17.562 0.130 1.875 316 cd2 trp a 35 33.002 47.938 15.428 -0.055 1.875 317 ne1 trp a 35 33.076 46.343 16.963 -0.570 1.625 318 ce2 trp a 35 32.713 46.598 15.668 0.130 1.875 319 ce3 trp a 35 32.764 48.480 14.165 0.000 1.875 320 cz2 trp a 35 32.141 45.732 14.716 0.000 1.875 321 cz3 trp a 35 32.177 47.663 13.225 0.000 1.875 322 ch2 trp a 35 31.895 46.326 13.503 0.000 1.875 323 h trp a 35 35.017 52.277 16.934 0.370 1.200 324 he1 trp a 35 32.911 45.487 17.407 0.420 1.200 325 n val a 36 36.922 48.465 16.991 -0.570 1.625 326 ca val a 36 37.883 47.614 16.284 0.200 1.900 327 c val a 36 37.268 46.218 16.434 0.500 1.875 328 o val a 36 37.383 45.729 17.571 -0.500 1.480 329 cb val a 36 39.298 47.573 16.874 0.000 1.925 330 cg1 val a 36 40.231 46.857 15.920 0.000 1.955 331 cg2 val a 36 39.856 48.953 17.183 0.000 1.955 332 h val a 36 36.681 48.233 17.942 0.370 1.200 333 n ala a 37 36.643 45.728 15.354 -0.570 1.625 334 ca ala a 37 35.962 44.430 15.423 0.200 1.900 335 c ala a 37 36.864 43.364 16.027 0.500 1.875 336 o ala a 37 36.363 42.639 16.914 -0.500 1.480 337 cb ala a 37 35.354 44.005 14.096 0.000 1.955 338 h ala a 37 36.436 46.379 14.623 0.370 1.200 339 n ser a 38 38.099 43.248 15.574 -0.570 1.625 340 ca ser a 38 38.918 42.200 16.185 0.200 1.900 341 c ser a 38 39.186 42.440 17.675 0.500 1.875 342 o ser a 38 39.613 41.464 18.324 -0.500 1.480 343 cb ser a 38 40.274 41.982 15.506 0.265 1.952 344 og ser a 38 40.828 43.274 15.283 -0.700 1.535 345 h ser a 38 38.540 43.869 14.931 0.370 1.200 346 hg ser a 38 41.436 43.184 14.559 0.435 1.200 347 n lys a 39 38.977 43.596 18.259 -0.570 1.625 348 ca lys a 39 39.261 43.721 19.696 0.200 1.900 349 c lys a 39 38.036 43.230 20.483 0.500 1.875 350 o lys a 39 38.158 42.818 21.643 -0.500 1.480 351 cb lys a 39 39.533 45.155 20.081 0.000 1.952 352 cg lys a 39 39.656 46.232 19.022 0.000 1.952 353 cd lys a 39 40.710 47.266 19.471 0.000 1.952 354 ce lys a 39 41.979 46.441 19.763 0.310 1.952 355 nz lys a 39 41.570 44.992 19.606 -0.300 1.625 356 h lys a 39 38.363 44.247 17.822 0.370 1.200 357 hz1 lys a 39 42.524 44.640 19.395 0.330 1.200 358 hz2 lys a 39 41.408 44.470 20.506 0.330 1.200 359 hz3 lys a 39 41.102 44.657 18.734 0.330 1.200 360 n gly a 40 36.893 43.313 19.802 -0.570 1.625 361 ca gly a 40 35.641 42.917 20.483 0.200 1.900 362 c gly a 40 35.349 44.037 21.515 0.500 1.875 363 o gly a 40 34.727 43.721 22.519 -0.500 1.480 364 h gly a 40 36.881 43.748 18.905 0.370 1.200 365 n asn a 41 35.718 45.277 21.249 -0.570 1.625 366 ca asn a 41 35.522 46.385 22.186 0.200 1.900 367 c asn a 41 34.328 47.294 21.969 0.500 1.875 368 o asn a 41 34.304 48.456 22.415 -0.500 1.480 369 cb asn a 41 36.836 47.219 22.156 0.000 1.952 370 cg asn a 41 36.821 47.998 20.860 0.500 1.875 371 od1 asn a 41 36.177 47.627 19.870 -0.500 1.480 372 nd2 asn a 41 37.524 49.134 20.813 -0.850 1.625 373 h asn a 41 36.099 45.518 20.358 0.370 1.200 374 hd21 asn a 41 37.921 49.435 21.678 0.425 1.200 375 hd21 asn a 41 37.577 49.762 20.036 0.425 1.200 376 n leu a 42 33.264 46.840 21.294 -0.570 1.625 377 ca leu a 42 32.094 47.706 21.051 0.200 1.900 378 c leu a 42 31.440 48.244 22.340 0.500 1.875 379 o leu a 42 31.107 49.436 22.393 -0.500 1.480 380 cb leu a 42 31.058 47.003 20.174 0.000 1.952 381 cg leu a 42 29.842 47.781 19.715 0.000 1.925 382 cd1 leu a 42 30.252 48.988 18.877 0.000 1.955 383 cd2 leu a 42 28.893 46.848 18.972 0.000 1.955 384 h leu a 42 33.281 45.855 21.138 0.370 1.200 385 n ala a 43 31.265 47.370 23.318 -0.570 1.625 386 ca ala a 43 30.593 47.849 24.535 0.200 1.900 387 c ala a 43 31.478 48.781 25.345 0.500 1.875 388 o ala a 43 30.955 49.512 26.205 -0.500 1.480 389 cb ala a 43 30.122 46.599 25.259 0.000 1.955 390 h ala a 43 31.781 46.513 23.300 0.370 1.200 391 n asp a 44 32.774 48.786 25.074 -0.570 1.625 392 ca asp a 44 33.701 49.661 25.767 0.200 1.900 393 c asp a 44 33.622 51.060 25.146 0.500 1.875 394 o asp a 44 33.795 52.025 25.898 -0.500 1.480 395 cb asp a 44 35.185 49.336 25.615 -0.100 1.952 396 cg asp a 44 35.396 47.861 25.879 0.700 1.875 397 od1 asp a 44 34.713 47.427 26.834 -0.800 1.480 398 od2 asp a 44 36.181 47.170 25.195 -0.800 1.480 399 h asp a 44 33.223 48.126 24.472 0.370 1.200 400 n val a 45 33.403 51.079 23.845 -0.570 1.625 401 ca val a 45 33.359 52.384 23.183 0.200 1.900 402 c val a 45 31.985 52.989 22.964 0.500 1.875 403 o val a 45 31.840 54.175 22.592 -0.500 1.480 404 cb val a 45 34.140 52.265 21.835 0.000 1.925 405 cg1 val a 45 35.532 51.690 22.106 0.000 1.955 406 cg2 val a 45 33.441 51.419 20.793 0.000 1.955 407 h val a 45 33.451 50.207 23.349 0.370 1.200 408 n ala a 46 30.948 52.182 23.131 -0.570 1.625 409 ca ala a 46 29.551 52.570 22.901 0.200 1.900 410 c ala a 46 28.698 51.608 23.710 0.500 1.875 411 o ala a 46 28.056 50.696 23.200 -0.500 1.480 412 cb ala a 46 29.207 52.546 21.414 0.000 1.955 413 h ala a 46 31.120 51.223 23.355 0.370 1.200 414 n pro a 47 28.737 51.897 25.018 -0.570 1.625 415 ca pro a 47 27.976 51.044 25.957 0.285 1.900 416 c pro a 47 26.500 51.109 25.542 0.500 1.875 417 o pro a 47 25.987 52.171 25.105 -0.500 1.480 418 cb pro a 47 28.387 51.555 27.329 0.000 1.952 419 cg pro a 47 29.638 52.358 27.109 0.000 1.952 420 cd pro a 47 29.465 52.975 25.716 0.285 1.900 421 n gly a 48 25.889 49.941 25.672 -0.570 1.625 422 ca gly a 48 24.480 49.807 25.335 0.200 1.900 423 c gly a 48 24.115 49.786 23.863 0.500 1.875 424 o gly a 48 22.933 49.589 23.615 -0.500 1.480 425 h gly a 48 26.466 49.135 25.801 0.370 1.200 426 n lys a 49 25.074 49.955 22.962 -0.570 1.625 427 ca lys a 49 24.857 49.952 21.522 0.200 1.900 428 c lys a 49 25.114 48.550 20.931 0.500 1.875 429 o lys a 49 25.903 47.758 21.476 -0.500 1.480 430 cb lys a 49 25.863 50.865 20.826 0.000 1.952 431 cg lys a 49 25.761 52.327 21.006 0.000 1.952 432 cd lys a 49 24.311 52.736 20.943 0.000 1.952 433 ce lys a 49 24.189 54.009 21.791 0.310 1.952 434 nz lys a 49 22.934 54.752 21.430 -0.300 1.625 435 h lys a 49 26.016 50.069 23.278 0.370 1.200 436 hz1 lys a 49 22.943 55.641 21.967 0.330 1.200 437 hz2 lys a 49 22.976 54.961 20.411 0.330 1.200 438 hz3 lys a 49 22.057 54.237 21.635 0.330 1.200 439 n ser a 50 24.491 48.348 19.778 -0.570 1.625 440 ca ser a 50 24.592 47.130 19.006 0.200 1.900 441 c ser a 50 24.750 47.585 17.552 0.500 1.875 442 o ser a 50 24.214 48.645 17.175 -0.500 1.480 443 cb ser a 50 23.289 46.320 19.122 0.265 1.952 444 og ser a 50 23.030 45.564 20.278 -0.700 1.535 445 h ser a 50 23.858 49.072 19.485 0.370 1.200 446 hg ser a 50 22.264 45.051 20.026 0.435 1.200 447 n ile a 51 25.451 46.839 16.739 -0.570 1.625 448 ca ile a 51 25.620 47.143 15.317 0.200 1.900 449 c ile a 51 24.298 46.887 14.623 0.500 1.875 450 o ile a 51 23.636 45.831 14.833 -0.500 1.480 451 cb ile a 51 26.718 46.216 14.701 0.000 1.925 452 cg1 ile a 51 28.038 46.452 15.437 0.000 1.952 453 cg2 ile a 51 26.790 46.357 13.179 0.000 1.955 454 cd1 ile a 51 28.631 47.819 15.308 0.000 1.952 455 h ile a 51 25.729 45.927 17.049 0.370 1.200 456 n gly a 52 23.827 47.759 13.770 -0.570 1.625 457 ca gly a 52 22.596 47.558 13.039 0.200 1.900 458 c gly a 52 22.314 48.777 12.183 0.500 1.875 459 o gly a 52 22.729 49.900 12.530 -0.500 1.480 460 h gly a 52 24.246 48.672 13.693 0.370 1.200 461 n gly a 53 21.619 48.495 11.078 -0.570 1.625 462 ca gly a 53 21.211 49.455 10.093 0.200 1.900 463 c gly a 53 21.919 49.479 8.750 0.500 1.875 464 o gly a 53 21.395 50.153 7.854 -0.500 1.480 465 h gly a 53 21.445 47.526 10.906 0.370 1.200 466 n asp a 54 22.997 48.716 8.600 -0.570 1.625 467 ca asp a 54 23.725 48.633 7.315 0.200 1.900 468 c asp a 54 22.918 47.920 6.241 0.500 1.875 469 o asp a 54 22.062 47.074 6.530 -0.500 1.480 470 cb asp a 54 25.042 47.876 7.540 -0.100 1.952 471 cg asp a 54 25.931 48.798 8.373 0.700 1.875 472 od1 asp a 54 26.292 49.818 7.732 -0.800 1.480 473 od2 asp a 54 26.163 48.478 9.565 -0.800 1.480 474 h asp a 54 23.324 48.205 9.395 0.370 1.200 475 n ile a 55 23.174 48.217 4.995 -0.570 1.625 476 ca ile a 55 22.522 47.566 3.850 0.200 1.900 477 c ile a 55 22.978 46.098 3.897 0.500 1.875 478 o ile a 55 24.114 45.789 4.264 -0.500 1.480 479 cb ile a 55 22.933 48.157 2.481 0.000 1.925 480 cg1 ile a 55 22.391 49.610 2.421 0.000 1.952 481 cg2 ile a 55 22.447 47.334 1.272 0.000 1.955 482 cd1 ile a 55 20.942 49.525 1.945 0.000 1.952 483 h ile a 55 23.953 48.826 4.848 0.370 1.200 484 n phe a 56 22.059 45.253 3.523 -0.570 1.625 485 ca phe a 56 22.168 43.814 3.444 0.200 1.900 486 c phe a 56 22.057 43.516 1.959 0.500 1.875 487 o phe a 56 20.958 43.778 1.432 -0.500 1.480 488 cb phe a 56 21.075 43.067 4.256 0.000 1.952 489 cg phe a 56 21.291 41.574 4.146 0.000 1.875 490 cd1 phe a 56 22.419 40.995 4.718 0.000 1.875 491 cd2 phe a 56 20.380 40.762 3.458 0.000 1.875 492 ce1 phe a 56 22.665 39.645 4.619 0.000 1.875 493 ce2 phe a 56 20.632 39.386 3.378 0.000 1.875 494 cz phe a 56 21.768 38.853 3.957 0.000 1.875 495 h phe a 56 21.233 45.691 3.175 0.370 1.200 496 n ser a 57 23.165 43.002 1.400 -0.570 1.625 497 ca ser a 57 23.066 42.759 -0.067 0.200 1.900 498 c ser a 57 22.473 41.442 -0.504 0.500 1.875 499 o ser a 57 22.407 41.289 -1.745 -0.500 1.480 500 cb ser a 57 24.430 43.020 -0.725 0.265 1.952 501 og ser a 57 24.752 44.376 -0.390 -0.700 1.535 502 h ser a 57 23.984 42.841 1.935 0.370 1.200 503 hg ser a 57 24.774 44.817 -1.234 0.435 1.200 504 n asn a 58 22.066 40.557 0.420 -0.570 1.625 505 ca asn a 58 21.411 39.311 0.054 0.200 1.900 506 c asn a 58 22.143 38.629 -1.102 0.500 1.875 507 o asn a 58 21.581 38.297 -2.176 -0.500 1.480 508 cb asn a 58 19.994 39.763 -0.371 0.000 1.952 509 cg asn a 58 18.956 38.712 -0.677 0.500 1.875 510 od1 asn a 58 19.093 37.685 0.011 -0.500 1.480 511 nd2 asn a 58 17.958 38.797 -1.531 -0.850 1.625 512 h asn a 58 22.067 40.847 1.374 0.370 1.200 513 hd21 asn a 58 17.933 39.566 -2.164 0.425 1.200 514 hd21 asn a 58 17.275 38.073 -1.584 0.425 1.200 515 n arg a 59 23.408 38.395 -0.829 -0.570 1.625 516 ca arg a 59 24.384 37.823 -1.757 0.200 1.900 517 c arg a 59 24.061 36.421 -2.189 0.500 1.875 518 o arg a 59 24.411 36.106 -3.325 -0.500 1.480 519 cb arg a 59 25.810 37.966 -1.211 0.000 1.952 520 cg arg a 59 26.164 39.436 -0.931 0.070 1.952 521 cd arg a 59 27.434 39.527 -0.075 0.310 1.952 522 ne arg a 59 27.571 40.926 0.442 -0.700 1.625 523 cz arg a 59 28.171 41.856 -0.298 0.640 1.125 524 nh1 arg a 59 28.694 41.561 -1.484 -0.800 1.625 525 nh2 arg a 59 28.285 43.099 0.095 -0.800 1.625 526 h arg a 59 23.705 38.674 0.075 0.370 1.200 527 he arg a 59 27.132 41.158 1.309 0.440 1.200 528 hh11 arg a 59 29.190 42.235 -2.030 0.460 1.200 529 hh12 arg a 59 28.599 40.636 -1.861 0.460 1.200 530 hh21 arg a 59 28.841 43.747 -0.427 0.460 1.200 531 hh22 arg a 59 27.797 43.385 0.915 0.460 1.200 532 n glu a 60 23.456 35.570 -1.408 -0.570 1.625 533 ca glu a 60 23.064 34.219 -1.780 0.200 1.900 534 c glu a 60 21.682 34.241 -2.380 0.500 1.875 535 o glu a 60 21.239 33.190 -2.786 -0.500 1.480 536 cb glu a 60 23.067 33.293 -0.568 0.000 1.952 537 cg glu a 60 24.431 33.215 0.088 -0.100 1.952 538 cd glu a 60 25.340 32.327 -0.714 0.700 1.875 539 oe1 glu a 60 24.891 31.745 -1.724 -0.800 1.480 540 oe2 glu a 60 26.527 32.135 -0.455 -0.800 1.480 541 h glu a 60 23.262 35.842 -0.473 0.370 1.200 542 n gly a 61 20.946 35.322 -2.460 -0.570 1.625 543 ca gly a 61 19.617 35.474 -2.983 0.200 1.900 544 c gly a 61 18.545 34.723 -2.193 0.500 1.875 545 o gly a 61 17.491 34.395 -2.768 -0.500 1.480 546 h gly a 61 21.406 36.164 -2.178 0.370 1.200 547 n lys a 62 18.745 34.459 -0.915 -0.570 1.625 548 ca lys a 62 17.782 33.742 -0.069 0.200 1.900 549 c lys a 62 16.577 34.588 0.319 0.500 1.875 550 o lys a 62 15.509 33.965 0.514 -0.500 1.480 551 cb lys a 62 18.508 33.153 1.150 0.000 1.952 552 cg lys a 62 19.579 32.167 0.676 0.000 1.952 553 cd lys a 62 19.910 31.221 1.804 0.000 1.952 554 ce lys a 62 21.218 30.455 1.562 0.310 1.952 555 nz lys a 62 22.219 30.830 2.640 -0.300 1.625 556 h lys a 62 19.564 34.836 -0.484 0.370 1.200 557 hz1 lys a 62 23.183 30.520 2.397 0.330 1.200 558 hz2 lys a 62 22.217 31.856 2.816 0.330 1.200 559 hz3 lys a 62 21.919 30.341 3.512 0.330 1.200 560 n leu a 63 16.651 35.893 0.437 -0.570 1.625 561 ca leu a 63 15.484 36.719 0.746 0.200 1.900 562 c leu a 63 14.849 37.119 -0.595 0.500 1.875 563 o leu a 63 15.519 37.320 -1.617 -0.500 1.480 564 cb leu a 63 15.836 37.951 1.605 0.000 1.952 565 cg leu a 63 16.553 37.586 2.934 0.000 1.925 566 cd1 leu a 63 17.071 38.788 3.698 0.000 1.955 567 cd2 leu a 63 15.529 36.833 3.767 0.000 1.955 568 h leu a 63 17.534 36.337 0.270 0.370 1.200 569 n pro a 64 13.537 37.312 -0.527 -0.570 1.625 570 ca pro a 64 12.779 37.657 -1.723 0.285 1.900 571 c pro a 64 13.143 39.001 -2.267 0.500 1.875 572 o pro a 64 13.229 39.977 -1.529 -0.500 1.480 573 cb pro a 64 11.314 37.461 -1.305 0.000 1.952 574 cg pro a 64 11.368 37.720 0.211 0.000 1.952 575 cd pro a 64 12.683 37.134 0.661 0.285 1.900 576 n gly a 65 13.326 39.085 -3.578 -0.570 1.625 577 ca gly a 65 13.687 40.386 -4.160 0.200 1.900 578 c gly a 65 12.514 40.973 -4.890 0.500 1.875 579 o gly a 65 11.575 40.230 -5.191 -0.500 1.480 580 h gly a 65 13.200 38.287 -4.170 0.370 1.200 581 n lys a 66 12.581 42.238 -5.203 -0.570 1.625 582 ca lys a 66 11.584 43.013 -5.920 0.200 1.900 583 c lys a 66 12.238 44.330 -6.335 0.500 1.875 584 o lys a 66 13.112 44.850 -5.636 -0.500 1.480 585 cb lys a 66 10.365 43.240 -5.043 0.000 1.952 586 cg lys a 66 9.180 43.920 -5.671 0.000 1.952 587 cd lys a 66 8.138 44.397 -4.674 0.000 1.952 588 ce lys a 66 6.819 44.694 -5.373 0.310 1.952 589 nz lys a 66 6.329 43.569 -6.281 -0.300 1.625 590 h lys a 66 13.418 42.747 -4.984 0.370 1.200 591 hz1 lys a 66 5.415 43.856 -6.692 0.330 1.200 592 hz2 lys a 66 6.984 43.419 -7.076 0.330 1.200 593 hz3 lys a 66 6.188 42.691 -5.749 0.330 1.200 594 n ser a 67 11.794 44.854 -7.479 -0.570 1.625 595 ca ser a 67 12.317 46.140 -7.963 0.200 1.900 596 c ser a 67 11.852 47.201 -6.963 0.500 1.875 597 o ser a 67 10.690 47.231 -6.558 -0.500 1.480 598 cb ser a 67 11.840 46.364 -9.408 0.265 1.952 599 og ser a 67 12.275 47.689 -9.791 -0.700 1.535 600 h ser a 67 11.088 44.366 -7.980 0.370 1.200 601 hg ser a 67 11.897 47.891 -10.643 0.435 1.200 602 n gly a 68 12.803 47.978 -6.475 -0.570 1.625 603 ca gly a 68 12.673 49.043 -5.491 0.200 1.900 604 c gly a 68 12.937 48.650 -4.036 0.500 1.875 605 o gly a 68 13.020 49.478 -3.117 -0.500 1.480 606 h gly a 68 13.718 47.779 -6.821 0.370 1.200 607 n arg a 69 13.033 47.354 -3.777 -0.570 1.625 608 ca arg a 69 13.226 46.794 -2.451 0.200 1.900 609 c arg a 69 14.657 46.722 -2.035 0.500 1.875 610 o arg a 69 15.434 46.110 -2.761 -0.500 1.480 611 cb arg a 69 12.570 45.378 -2.361 0.000 1.952 612 cg arg a 69 12.796 44.909 -0.887 0.070 1.952 613 cd arg a 69 12.346 43.458 -0.699 0.310 1.952 614 ne arg a 69 10.898 43.469 -0.845 -0.700 1.625 615 cz arg a 69 10.081 42.538 -1.287 0.640 1.125 616 nh1 arg a 69 10.550 41.370 -1.711 -0.800 1.625 617 nh2 arg a 69 8.766 42.721 -1.353 -0.800 1.625 618 h arg a 69 13.011 46.725 -4.556 0.370 1.200 619 he arg a 69 10.425 44.299 -0.499 0.440 1.200 620 hh11 arg a 69 9.973 40.676 -2.136 0.460 1.200 621 hh12 arg a 69 11.527 41.163 -1.598 0.460 1.200 622 hh21 arg a 69 8.104 42.058 -1.682 0.460 1.200 623 hh22 arg a 69 8.431 43.620 -1.015 0.460 1.200 624 n thr a 70 15.013 47.335 -0.920 -0.570 1.625 625 ca thr a 70 16.382 47.211 -0.408 0.200 1.900 626 c thr a 70 16.250 46.537 0.981 0.500 1.875 627 o thr a 70 15.173 46.616 1.633 -0.500 1.480 628 cb thr a 70 17.253 48.472 -0.354 0.265 1.925 629 og1 thr a 70 16.535 49.520 0.265 -0.700 1.535 630 cg2 thr a 70 17.600 48.913 -1.781 0.000 1.955 631 h thr a 70 14.337 47.840 -0.378 0.370 1.200 632 hg1 thr a 70 17.194 50.155 0.521 0.435 1.200 633 n trp a 71 17.306 45.821 1.382 -0.570 1.625 634 ca trp a 71 17.368 45.119 2.655 0.200 1.900 635 c trp a 71 18.466 45.778 3.474 0.500 1.875 636 o trp a 71 19.478 46.360 3.041 -0.500 1.480 637 cb trp a 71 17.671 43.610 2.480 0.000 1.952 638 cg trp a 71 16.603 42.795 1.820 -0.055 1.875 639 cd1 trp a 71 16.420 42.514 0.489 0.130 1.875 640 cd2 trp a 71 15.470 42.206 2.485 -0.055 1.875 641 ne1 trp a 71 15.293 41.741 0.267 -0.570 1.625 642 ce2 trp a 71 14.702 41.537 1.494 0.130 1.875 643 ce3 trp a 71 15.066 42.160 3.828 0.000 1.875 644 cz2 trp a 71 13.510 40.888 1.815 0.000 1.875 645 cz3 trp a 71 13.935 41.450 4.180 0.000 1.875 646 ch2 trp a 71 13.140 40.841 3.153 0.000 1.875 647 h trp a 71 18.118 45.790 0.808 0.370 1.200 648 he1 trp a 71 14.966 41.400 -0.592 0.420 1.200 649 n arg a 72 18.270 45.653 4.761 -0.570 1.625 650 ca arg a 72 19.159 46.080 5.858 0.200 1.900 651 c arg a 72 19.176 45.029 6.969 0.500 1.875 652 o arg a 72 18.235 44.216 7.038 -0.500 1.480 653 cb arg a 72 18.738 47.456 6.424 0.000 1.952 654 cg arg a 72 18.984 48.519 5.368 0.070 1.952 655 cd arg a 72 18.608 49.845 6.008 0.310 1.952 656 ne arg a 72 18.525 50.841 4.934 -0.700 1.625 657 cz arg a 72 19.606 51.598 4.714 0.640 1.125 658 nh1 arg a 72 20.717 51.480 5.421 -0.800 1.625 659 nh2 arg a 72 19.481 52.481 3.718 -0.800 1.625 660 h arg a 72 17.379 45.298 5.069 0.370 1.200 661 he arg a 72 17.627 50.907 4.486 0.440 1.200 662 hh11 arg a 72 21.532 52.042 5.327 0.460 1.200 663 hh12 arg a 72 20.752 50.787 6.157 0.460 1.200 664 hh21 arg a 72 20.212 53.112 3.456 0.460 1.200 665 hh22 arg a 72 18.603 52.520 3.240 0.460 1.200 666 n glu a 73 20.186 45.085 7.837 -0.570 1.625 667 ca glu a 73 20.266 44.067 8.879 0.200 1.900 668 c glu a 73 20.669 44.634 10.220 0.500 1.875 669 o glu a 73 21.207 45.740 10.126 -0.500 1.480 670 cb glu a 73 21.359 43.042 8.512 0.000 1.952 671 cg glu a 73 22.742 43.606 8.207 -0.100 1.952 672 cd glu a 73 23.749 42.457 8.158 0.700 1.875 673 oe1 glu a 73 23.788 41.590 9.092 -0.800 1.480 674 oe2 glu a 73 24.526 42.405 7.155 -0.800 1.480 675 h glu a 73 20.836 45.847 7.876 0.370 1.200 676 n ala a 74 20.444 43.936 11.317 -0.570 1.625 677 ca ala a 74 20.867 44.468 12.620 0.200 1.900 678 c ala a 74 21.235 43.272 13.482 0.500 1.875 679 o ala a 74 20.553 42.270 13.219 -0.500 1.480 680 cb ala a 74 19.811 45.228 13.394 0.000 1.955 681 h ala a 74 20.096 42.999 11.275 0.370 1.200 682 n asp a 75 22.165 43.458 14.373 -0.570 1.625 683 ca asp a 75 22.540 42.393 15.289 0.200 1.900 684 c asp a 75 21.450 42.224 16.348 0.500 1.875 685 o asp a 75 20.894 43.268 16.756 -0.500 1.480 686 cb asp a 75 23.818 42.726 16.040 -0.100 1.952 687 cg asp a 75 25.057 42.549 15.208 0.700 1.875 688 od1 asp a 75 24.872 42.500 13.963 -0.800 1.480 689 od2 asp a 75 26.125 42.485 15.801 -0.800 1.480 690 h asp a 75 22.658 44.319 14.466 0.370 1.200 691 n ile a 76 21.198 40.996 16.731 -0.570 1.625 692 ca ile a 76 20.191 40.651 17.742 0.200 1.900 693 c ile a 76 20.909 39.885 18.874 0.500 1.875 694 o ile a 76 21.930 39.164 18.713 -0.500 1.480 695 cb ile a 76 19.040 39.874 17.090 0.000 1.925 696 cg1 ile a 76 18.192 40.716 16.134 0.000 1.952 697 cg2 ile a 76 18.223 39.158 18.193 0.000 1.955 698 cd1 ile a 76 17.290 41.842 16.623 0.000 1.952 699 h ile a 76 21.689 40.238 16.284 0.370 1.200 700 n asn a 77 20.386 40.074 20.097 -0.570 1.625 701 ca asn a 77 20.830 39.498 21.342 0.200 1.900 702 c asn a 77 22.251 39.885 21.683 0.500 1.875 703 o asn a 77 22.913 39.147 22.443 -0.500 1.480 704 cb asn a 77 20.726 37.949 21.378 0.000 1.952 705 cg asn a 77 19.342 37.403 21.133 0.500 1.875 706 od1 asn a 77 18.363 37.990 21.604 -0.500 1.480 707 nd2 asn a 77 19.090 36.351 20.321 -0.850 1.625 708 h asn a 77 19.573 40.652 20.114 0.370 1.200 709 hd21 asn a 77 19.861 35.895 19.864 0.425 1.200 710 hd21 asn a 77 18.198 35.967 20.130 0.425 1.200 711 n tyr a 78 22.743 41.006 21.176 -0.570 1.625 712 ca tyr a 78 24.124 41.366 21.549 0.200 1.900 713 c tyr a 78 24.173 42.223 22.838 0.500 1.875 714 o tyr a 78 23.327 43.143 22.935 -0.500 1.480 715 cb tyr a 78 24.790 42.204 20.430 0.000 1.952 716 cg tyr a 78 26.192 42.685 20.781 0.000 1.875 717 cd1 tyr a 78 27.314 41.877 20.642 0.000 1.875 718 cd2 tyr a 78 26.427 43.974 21.272 0.000 1.875 719 ce1 tyr a 78 28.598 42.288 20.978 0.000 1.875 720 ce2 tyr a 78 27.694 44.368 21.620 0.000 1.875 721 cz tyr a 78 28.798 43.582 21.454 0.265 1.875 722 oh tyr a 78 30.054 44.067 21.760 -0.700 1.535 723 h tyr a 78 22.214 41.513 20.498 0.370 1.200 724 hh tyr a 78 30.145 44.058 22.703 0.435 1.200 725 n thr a 79 25.122 41.947 23.704 -0.570 1.625 726 ca thr a 79 25.277 42.828 24.913 0.200 1.900 727 c thr a 79 26.720 43.363 24.944 0.500 1.875 728 o thr a 79 26.900 44.587 25.042 -0.500 1.480 729 cb thr a 79 24.926 42.258 26.280 0.265 1.925 730 og1 thr a 79 25.781 41.115 26.487 -0.700 1.535 731 cg2 thr a 79 23.511 41.741 26.321 0.000 1.955 732 h thr a 79 25.722 41.154 23.582 0.370 1.200 733 hg1 thr a 79 25.695 40.805 27.377 0.435 1.200 734 n ser a 80 27.726 42.519 24.815 -0.570 1.625 735 ca ser a 80 29.112 42.999 24.788 0.200 1.900 736 c ser a 80 30.067 41.933 24.285 0.500 1.875 737 o ser a 80 29.647 40.770 24.184 -0.500 1.480 738 cb ser a 80 29.500 43.418 26.223 0.265 1.952 739 og ser a 80 29.657 42.190 26.947 -0.700 1.535 740 h ser a 80 27.617 41.541 25.019 0.370 1.200 741 hg ser a 80 30.408 42.307 27.519 0.435 1.200 742 n gly a 81 31.302 42.297 23.985 -0.570 1.625 743 ca gly a 81 32.276 41.263 23.505 0.200 1.900 744 c gly a 81 32.189 41.127 21.979 0.500 1.875 745 o gly a 81 31.706 42.071 21.319 -0.500 1.480 746 h gly a 81 31.586 43.255 23.984 0.370 1.200 747 n phe a 82 32.634 39.987 21.459 -0.570 1.625 748 ca phe a 82 32.550 39.771 20.012 0.200 1.900 749 c phe a 82 31.117 39.521 19.564 0.500 1.875 750 o phe a 82 30.243 39.066 20.310 -0.500 1.480 751 cb phe a 82 33.341 38.531 19.553 0.000 1.952 752 cg phe a 82 34.779 38.701 19.964 0.000 1.875 753 cd1 phe a 82 35.644 39.401 19.152 0.000 1.875 754 cd2 phe a 82 35.232 38.204 21.163 0.000 1.875 755 ce1 phe a 82 36.959 39.593 19.516 0.000 1.875 756 ce2 phe a 82 36.540 38.383 21.550 0.000 1.875 757 cz phe a 82 37.412 39.086 20.724 0.000 1.875 758 h phe a 82 32.839 39.234 22.084 0.370 1.200 759 n arg a 83 30.872 39.788 18.294 -0.570 1.625 760 ca arg a 83 29.566 39.570 17.646 0.200 1.900 761 c arg a 83 29.225 38.079 17.601 0.500 1.875 762 o arg a 83 30.061 37.158 17.526 -0.500 1.480 763 cb arg a 83 29.572 40.272 16.264 0.000 1.952 764 cg arg a 83 29.811 41.779 16.481 0.070 1.952 765 cd arg a 83 29.711 42.625 15.236 0.310 1.952 766 ne arg a 83 28.570 42.439 14.355 -0.700 1.625 767 cz arg a 83 28.557 41.992 13.101 0.640 1.125 768 nh1 arg a 83 29.675 41.631 12.473 -0.800 1.625 769 nh2 arg a 83 27.438 41.880 12.387 -0.800 1.625 770 h arg a 83 31.640 40.129 17.764 0.370 1.200 771 he arg a 83 27.670 42.651 14.765 0.440 1.200 772 hh11 arg a 83 29.677 41.232 11.558 0.460 1.200 773 hh12 arg a 83 30.529 41.691 12.990 0.460 1.200 774 hh21 arg a 83 27.312 41.493 11.466 0.460 1.200 775 hh22 arg a 83 26.567 42.178 12.844 0.460 1.200 776 n asn a 84 27.922 37.905 17.684 -0.570 1.625 777 ca asn a 84 27.239 36.615 17.658 0.200 1.900 778 c asn a 84 26.695 36.316 16.238 0.500 1.875 779 o asn a 84 27.008 37.015 15.237 -0.500 1.480 780 cb asn a 84 26.158 36.557 18.750 0.000 1.952 781 cg asn a 84 24.954 37.453 18.446 0.500 1.875 782 od1 asn a 84 24.699 37.958 17.323 -0.500 1.480 783 nd2 asn a 84 24.164 37.690 19.494 -0.850 1.625 784 h asn a 84 27.362 38.734 17.738 0.370 1.200 785 hd21 asn a 84 24.447 37.597 20.448 0.425 1.200 786 hd21 asn a 84 23.231 37.917 19.199 0.425 1.200 787 n ser a 85 25.896 35.251 16.171 -0.570 1.625 788 ca ser a 85 25.352 34.856 14.891 0.200 1.900 789 c ser a 85 23.896 35.203 14.632 0.500 1.875 790 o ser a 85 23.396 34.654 13.623 -0.500 1.480 791 cb ser a 85 25.482 33.325 14.661 0.265 1.952 792 og ser a 85 24.734 32.708 15.709 -0.700 1.535 793 h ser a 85 25.712 34.625 16.930 0.370 1.200 794 hg ser a 85 23.842 32.543 15.399 0.435 1.200 795 n asp a 86 23.294 36.056 15.452 -0.570 1.625 796 ca asp a 86 21.883 36.397 15.275 0.200 1.900 797 c asp a 86 21.702 37.736 14.591 0.500 1.875 798 o asp a 86 22.312 38.681 15.021 -0.500 1.480 799 cb asp a 86 21.071 36.501 16.596 -0.100 1.952 800 cg asp a 86 21.168 35.229 17.413 0.700 1.875 801 od1 asp a 86 21.349 34.135 16.869 -0.800 1.480 802 od2 asp a 86 21.117 35.294 18.657 -0.800 1.480 803 h asp a 86 23.743 36.393 16.281 0.370 1.200 804 n arg a 87 20.844 37.728 13.603 -0.570 1.625 805 ca arg a 87 20.507 38.910 12.851 0.200 1.900 806 c arg a 87 19.028 38.977 12.496 0.500 1.875 807 o arg a 87 18.335 37.988 12.300 -0.500 1.480 808 cb arg a 87 21.326 38.950 11.551 0.000 1.952 809 cg arg a 87 22.803 38.647 11.644 0.070 1.952 810 cd arg a 87 23.648 39.841 12.124 0.310 1.952 811 ne arg a 87 25.068 39.523 12.172 -0.700 1.625 812 cz arg a 87 25.761 39.046 13.193 0.640 1.125 813 nh1 arg a 87 25.077 38.845 14.326 -0.800 1.625 814 nh2 arg a 87 27.040 38.765 13.203 -0.800 1.625 815 h arg a 87 20.350 36.862 13.476 0.370 1.200 816 he arg a 87 25.490 39.647 11.274 0.440 1.200 817 hh11 arg a 87 25.510 38.503 15.164 0.460 1.200 818 hh12 arg a 87 24.089 39.038 14.394 0.460 1.200 819 hh21 arg a 87 27.364 38.245 14.002 0.460 1.200 820 hh22 arg a 87 27.658 38.976 12.465 0.460 1.200 821 n ile a 88 18.569 40.218 12.418 -0.570 1.625 822 ca ile a 88 17.221 40.600 11.953 0.200 1.900 823 c ile a 88 17.461 41.281 10.574 0.500 1.875 824 o ile a 88 18.385 42.108 10.397 -0.500 1.480 825 cb ile a 88 16.428 41.448 12.971 0.000 1.925 826 cg1 ile a 88 14.967 41.557 12.512 0.000 1.952 827 cg2 ile a 88 17.065 42.817 13.134 0.000 1.955 828 cd1 ile a 88 13.991 41.911 13.624 0.000 1.952 829 h ile a 88 19.249 40.929 12.586 0.370 1.200 830 n leu a 89 16.671 40.940 9.587 -0.570 1.625 831 ca leu a 89 16.738 41.418 8.211 0.200 1.900 832 c leu a 89 15.424 42.127 7.899 0.500 1.875 833 o leu a 89 14.385 41.488 8.089 -0.500 1.480 834 cb leu a 89 16.966 40.303 7.189 0.000 1.952 835 cg leu a 89 18.216 39.453 7.325 0.000 1.925 836 cd1 leu a 89 19.435 40.356 7.466 0.000 1.955 837 cd2 leu a 89 18.295 38.492 8.516 0.000 1.955 838 h leu a 89 15.922 40.317 9.836 0.370 1.200 839 n tyr a 90 15.494 43.354 7.392 -0.570 1.625 840 ca tyr a 90 14.255 44.084 7.150 0.200 1.900 841 c tyr a 90 14.271 44.797 5.819 0.500 1.875 842 o tyr a 90 15.327 45.399 5.595 -0.500 1.480 843 cb tyr a 90 13.855 45.063 8.307 0.000 1.952 844 cg tyr a 90 14.859 46.128 8.608 0.000 1.875 845 cd1 tyr a 90 15.945 45.831 9.448 0.000 1.875 846 cd2 tyr a 90 14.727 47.418 8.115 0.000 1.875 847 ce1 tyr a 90 16.932 46.752 9.762 0.000 1.875 848 ce2 tyr a 90 15.699 48.381 8.475 0.000 1.875 849 cz tyr a 90 16.738 48.033 9.247 0.265 1.875 850 oh tyr a 90 17.714 48.949 9.544 -0.700 1.535 851 h tyr a 90 16.349 43.849 7.231 0.370 1.200 852 hh tyr a 90 17.458 49.781 9.177 0.435 1.200 853 n ser a 91 13.163 44.726 5.107 -0.570 1.625 854 ca ser a 91 13.082 45.364 3.823 0.200 1.900 855 c ser a 91 12.509 46.774 3.935 0.500 1.875 856 o ser a 91 11.925 47.178 4.941 -0.500 1.480 857 cb ser a 91 12.243 44.487 2.877 0.265 1.952 858 og ser a 91 10.876 44.582 3.169 -0.700 1.535 859 h ser a 91 12.371 44.222 5.456 0.370 1.200 860 hg ser a 91 10.370 44.300 2.413 0.435 1.200 861 n ser a 92 12.750 47.468 2.810 -0.570 1.625 862 ca ser a 92 12.278 48.838 2.644 0.200 1.900 863 c ser a 92 10.746 48.859 2.618 0.500 1.875 864 o ser a 92 10.137 49.893 2.927 -0.500 1.480 865 cb ser a 92 12.956 49.491 1.442 0.265 1.952 866 og ser a 92 12.663 48.758 0.270 -0.700 1.535 867 h ser a 92 13.361 47.078 2.122 0.370 1.200 868 hg ser a 92 12.560 49.412 -0.424 0.435 1.200 869 n asp a 93 10.067 47.753 2.366 -0.570 1.625 870 ca asp a 93 8.609 47.674 2.394 0.200 1.900 871 c asp a 93 8.185 46.878 3.632 0.500 1.875 872 o asp a 93 7.130 46.283 3.644 -0.500 1.480 873 cb asp a 93 7.995 47.059 1.155 -0.100 1.952 874 cg asp a 93 8.681 45.780 0.697 0.700 1.875 875 od1 asp a 93 9.791 45.371 1.088 -0.800 1.480 876 od2 asp a 93 7.991 45.162 -0.143 -0.800 1.480 877 h asp a 93 10.538 46.919 2.092 0.370 1.200 878 n trp a 94 9.051 46.823 4.641 -0.570 1.625 879 ca trp a 94 8.822 46.206 5.942 0.200 1.900 880 c trp a 94 8.563 44.736 6.088 0.500 1.875 881 o trp a 94 7.774 44.295 6.955 -0.500 1.480 882 cb trp a 94 7.688 47.094 6.636 0.000 1.952 883 cg trp a 94 8.114 48.534 6.528 -0.055 1.875 884 cd1 trp a 94 7.580 49.499 5.705 0.130 1.875 885 cd2 trp a 94 9.253 49.138 7.151 -0.055 1.875 886 ne1 trp a 94 8.300 50.672 5.823 -0.570 1.625 887 ce2 trp a 94 9.332 50.467 6.702 0.130 1.875 888 ce3 trp a 94 10.219 48.676 8.064 0.000 1.875 889 cz2 trp a 94 10.319 51.341 7.151 0.000 1.875 890 cz3 trp a 94 11.212 49.520 8.497 0.000 1.875 891 ch2 trp a 94 11.251 50.847 8.033 0.000 1.875 892 h trp a 94 9.829 47.444 4.584 0.370 1.200 893 he1 trp a 94 8.112 51.488 5.311 0.420 1.200 894 n leu a 95 9.220 43.881 5.266 -0.570 1.625 895 ca leu a 95 9.183 42.429 5.397 0.200 1.900 896 c leu a 95 10.286 42.196 6.448 0.500 1.875 897 o leu a 95 11.314 42.898 6.379 -0.500 1.480 898 cb leu a 95 9.542 41.592 4.190 0.000 1.952 899 cg leu a 95 8.839 42.002 2.892 0.000 1.925 900 cd1 leu a 95 9.342 41.135 1.758 0.000 1.955 901 cd2 leu a 95 7.358 41.878 3.140 0.000 1.955 902 h leu a 95 9.840 44.353 4.649 0.370 1.200 903 n ile a 96 10.090 41.255 7.376 -0.570 1.625 904 ca ile a 96 11.122 41.056 8.403 0.200 1.900 905 c ile a 96 11.456 39.576 8.493 0.500 1.875 906 o ile a 96 10.518 38.796 8.549 -0.500 1.480 907 cb ile a 96 10.737 41.646 9.777 0.000 1.925 908 cg1 ile a 96 10.453 43.149 9.687 0.000 1.952 909 cg2 ile a 96 11.882 41.404 10.783 0.000 1.955 910 cd1 ile a 96 9.569 43.758 10.747 0.000 1.952 911 h ile a 96 9.196 40.808 7.458 0.370 1.200 912 n tyr a 97 12.720 39.266 8.445 -0.570 1.625 913 ca tyr a 97 13.185 37.896 8.549 0.200 1.900 914 c tyr a 97 14.231 37.878 9.651 0.500 1.875 915 o tyr a 97 14.706 38.909 10.109 -0.500 1.480 916 cb tyr a 97 13.867 37.466 7.275 0.000 1.952 917 cg tyr a 97 12.948 37.019 6.156 0.000 1.875 918 cd1 tyr a 97 12.213 37.994 5.452 0.000 1.875 919 cd2 tyr a 97 12.840 35.705 5.793 0.000 1.875 920 ce1 tyr a 97 11.367 37.708 4.408 0.000 1.875 921 ce2 tyr a 97 11.982 35.364 4.754 0.000 1.875 922 cz tyr a 97 11.278 36.356 4.094 0.265 1.875 923 oh tyr a 97 10.453 36.014 3.034 -0.700 1.535 924 h tyr a 97 13.357 40.013 8.637 0.370 1.200 925 hh tyr a 97 10.520 35.080 2.871 0.435 1.200 926 n lys a 98 14.575 36.686 10.097 -0.570 1.625 927 ca lys a 98 15.604 36.502 11.119 0.200 1.900 928 c lys a 98 16.503 35.338 10.666 0.500 1.875 929 o lys a 98 16.028 34.516 9.864 -0.500 1.480 930 cb lys a 98 15.113 36.106 12.510 0.000 1.952 931 cg lys a 98 14.196 34.871 12.552 0.000 1.952 932 cd lys a 98 14.073 34.564 14.044 0.000 1.952 933 ce lys a 98 13.083 33.409 14.259 0.310 1.952 934 nz lys a 98 13.185 33.182 15.752 -0.300 1.625 935 h lys a 98 14.091 35.883 9.775 0.370 1.200 936 hz1 lys a 98 12.371 32.607 16.048 0.330 1.200 937 hz2 lys a 98 14.075 32.721 16.024 0.330 1.200 938 hz3 lys a 98 13.095 34.115 16.222 0.330 1.200 939 n thr a 99 17.708 35.367 11.204 -0.570 1.625 940 ca thr a 99 18.674 34.283 10.993 0.200 1.900 941 c thr a 99 19.299 33.999 12.384 0.500 1.875 942 o thr a 99 19.518 34.984 13.089 -0.500 1.480 943 cb thr a 99 19.738 34.498 9.904 0.265 1.925 944 og1 thr a 99 20.505 33.300 9.851 -0.700 1.535 945 cg2 thr a 99 20.652 35.695 10.092 0.000 1.955 946 h thr a 99 17.922 36.092 11.869 0.370 1.200 947 hg1 thr a 99 19.972 32.595 9.456 0.435 1.200 948 n thr a 100 19.520 32.758 12.772 -0.570 1.625 949 ca thr a 100 20.182 32.489 14.064 0.200 1.900 950 c thr a 100 21.412 31.657 13.739 0.500 1.875 951 o thr a 100 22.194 31.194 14.564 -0.500 1.480 952 cb thr a 100 19.317 31.776 15.094 0.265 1.925 953 og1 thr a 100 18.780 30.598 14.506 -0.700 1.535 954 cg2 thr a 100 18.198 32.731 15.508 0.000 1.955 955 h thr a 100 19.304 31.988 12.176 0.370 1.200 956 hg1 thr a 100 18.529 30.053 15.244 0.435 1.200 957 n asp a 101 21.590 31.454 12.421 -0.570 1.625 958 ca asp a 101 22.748 30.651 12.047 0.200 1.900 959 c asp a 101 23.724 31.288 11.080 0.500 1.875 960 o asp a 101 24.296 30.622 10.175 -0.500 1.480 961 cb asp a 101 22.177 29.324 11.540 -0.100 1.952 962 cg asp a 101 21.318 29.421 10.303 0.700 1.875 963 od1 asp a 101 21.270 30.494 9.652 -0.800 1.480 964 od2 asp a 101 20.674 28.372 10.033 -0.800 1.480 965 h asp a 101 21.031 31.761 11.652 0.370 1.200 966 n his a 102 23.973 32.573 11.244 -0.570 1.625 967 ca his a 102 24.966 33.287 10.415 0.200 1.900 968 c his a 102 24.700 33.183 8.930 0.500 1.875 969 o his a 102 25.531 32.855 8.116 -0.500 1.480 970 cb his a 102 26.396 32.862 10.824 0.000 1.952 971 cg his a 102 27.365 33.971 10.642 0.130 1.875 972 nd1 his a 102 28.580 33.869 10.010 -0.570 1.625 973 cd2 his a 102 27.230 35.305 10.989 0.100 1.875 974 ce1 his a 102 29.193 35.060 10.046 0.410 1.875 975 ne2 his a 102 28.369 35.969 10.589 -0.490 1.625 976 h his a 102 23.519 33.028 12.017 0.370 1.200 977 hd1 his a 102 28.924 33.013 9.678 0.420 1.200 978 n tyr a 103 23.476 33.533 8.639 -0.570 1.625 979 ca tyr a 103 22.821 33.668 7.362 0.200 1.900 980 c tyr a 103 22.692 32.404 6.542 0.500 1.875 981 o tyr a 103 22.541 32.561 5.314 -0.500 1.480 982 cb tyr a 103 23.587 34.760 6.548 0.000 1.952 983 cg tyr a 103 24.054 36.021 7.240 0.000 1.875 984 cd1 tyr a 103 25.276 36.141 7.894 0.000 1.875 985 cd2 tyr a 103 23.222 37.153 7.179 0.000 1.875 986 ce1 tyr a 103 25.654 37.342 8.533 0.000 1.875 987 ce2 tyr a 103 23.596 38.356 7.779 0.000 1.875 988 cz tyr a 103 24.794 38.428 8.443 0.265 1.875 989 oh tyr a 103 25.152 39.626 9.043 -0.700 1.535 990 h tyr a 103 22.875 33.561 9.436 0.370 1.200 991 hh tyr a 103 24.867 40.337 8.478 0.435 1.200 992 n gln a 104 22.718 31.226 7.145 -0.570 1.625 993 ca gln a 104 22.533 29.997 6.325 0.200 1.900 994 c gln a 104 21.062 29.841 6.034 0.500 1.875 995 o gln a 104 20.664 29.553 4.912 -0.500 1.480 996 cb gln a 104 23.074 28.770 7.038 0.000 1.952 997 cg gln a 104 24.590 28.760 6.940 0.000 1.952 998 cd gln a 104 25.160 27.611 7.769 0.500 1.875 999 oe1 gln a 104 25.509 27.882 8.921 -0.500 1.480 1000 ne2 gln a 104 25.237 26.407 7.248 -0.850 1.625 1001 h gln a 104 22.821 31.131 8.145 0.370 1.200 1002 he21 gln a 104 24.950 26.201 6.320 0.425 1.200 1003 he22 gln a 104 25.564 25.711 7.881 0.425 1.200 1004 n thr a 105 20.261 30.112 7.065 -0.570 1.625 1005 ca thr a 105 18.824 30.028 6.884 0.200 1.900 1006 c thr a 105 18.117 31.246 7.497 0.500 1.875 1007 o thr a 105 18.615 31.818 8.463 -0.500 1.480 1008 cb thr a 105 18.197 28.714 7.436 0.265 1.925 1009 og1 thr a 105 18.407 28.599 8.848 -0.700 1.535 1010 cg2 thr a 105 18.831 27.478 6.798 0.000 1.955 1011 h thr a 105 20.638 30.292 7.964 0.370 1.200 1012 hg1 thr a 105 19.302 28.898 9.017 0.435 1.200 1013 n phe a 106 16.966 31.535 6.893 -0.570 1.625 1014 ca phe a 106 16.160 32.653 7.320 0.200 1.900 1015 c phe a 106 14.752 32.266 7.657 0.500 1.875 1016 o phe a 106 14.286 31.357 6.931 -0.500 1.480 1017 cb phe a 106 16.061 33.676 6.127 0.000 1.952 1018 cg phe a 106 17.438 34.167 5.793 0.000 1.875 1019 cd1 phe a 106 18.004 35.188 6.556 0.000 1.875 1020 cd2 phe a 106 18.228 33.590 4.805 0.000 1.875 1021 ce1 phe a 106 19.281 35.666 6.278 0.000 1.875 1022 ce2 phe a 106 19.495 34.050 4.545 0.000 1.875 1023 cz phe a 106 20.034 35.101 5.263 0.000 1.875 1024 h phe a 106 16.655 30.952 6.148 0.370 1.200 1025 n thr a 107 14.107 32.982 8.568 -0.570 1.625 1026 ca thr a 107 12.687 32.671 8.831 0.200 1.900 1027 c thr a 107 11.849 33.941 8.675 0.500 1.875 1028 o thr a 107 12.270 34.951 9.287 -0.500 1.480 1029 cb thr a 107 12.504 32.106 10.274 0.265 1.925 1030 og1 thr a 107 13.255 30.895 10.364 -0.700 1.535 1031 cg2 thr a 107 11.053 31.903 10.653 0.000 1.955 1032 h thr a 107 14.600 33.596 9.175 0.370 1.200 1033 hg1 thr a 107 13.116 30.528 11.233 0.435 1.200 1034 n lys a 108 10.737 33.999 8.006 -0.570 1.625 1035 ca lys a 108 9.919 35.192 7.920 0.200 1.900 1036 c lys a 108 9.187 35.321 9.267 0.500 1.875 1037 o lys a 108 8.573 34.342 9.752 -0.500 1.480 1038 cb lys a 108 8.957 35.160 6.744 0.000 1.952 1039 cg lys a 108 7.907 36.263 6.690 0.000 1.952 1040 cd lys a 108 7.166 36.071 5.359 0.000 1.952 1041 ce lys a 108 6.039 37.029 5.168 0.310 1.952 1042 nz lys a 108 6.643 38.397 5.241 -0.300 1.625 1043 h lys a 108 10.369 33.130 7.676 0.370 1.200 1044 hz1 lys a 108 5.956 39.078 5.649 0.330 1.200 1045 hz2 lys a 108 7.335 38.470 6.021 0.330 1.200 1046 hz3 lys a 108 7.068 38.780 4.385 0.330 1.200 1047 n ile a 109 9.321 36.539 9.800 -0.570 1.625 1048 ca ile a 109 8.696 36.800 11.118 0.200 1.900 1049 c ile a 109 7.684 37.933 11.096 0.500 1.875 1050 o ile a 109 6.936 38.039 12.067 -0.500 1.480 1051 cb ile a 109 9.687 36.905 12.300 0.000 1.925 1052 cg1 ile a 109 10.750 38.004 12.138 0.000 1.952 1053 cg2 ile a 109 10.315 35.511 12.545 0.000 1.955 1054 cd1 ile a 109 11.613 38.239 13.366 0.000 1.952 1055 h ile a 109 9.797 37.251 9.293 0.370 1.200 1056 n arg a 110 7.594 38.721 10.066 -0.570 1.625 1057 ca ctrma 110 6.580 39.792 9.903 0.100 1.900 1058 c ctrma 110 6.402 39.796 8.361 0.700 1.875 1059 o ctrma 110 7.476 39.627 7.269 -0.800 1.480 1060 cb arg a 110 6.813 41.191 10.412 0.000 1.952 1061 cg arg a 110 7.186 41.256 11.892 0.070 1.952 1062 cd arg a 110 5.917 40.891 12.709 0.310 1.952 1063 ne arg a 110 6.277 41.086 14.148 -0.700 1.625 1064 cz arg a 110 6.969 40.344 14.981 0.640 1.125 1065 nh1 arg a 110 7.507 39.172 14.597 -0.800 1.625 1066 nh2 arg a 110 7.222 40.716 16.280 -0.800 1.625 1067 oxt ctrma 110 5.255 39.905 7.916 -0.800 1.480 1068 h arg a 110 8.263 38.691 9.328 0.370 1.200 1069 he arg a 110 5.842 41.913 14.547 0.440 1.200 1070 hh11 arg a 110 8.041 38.645 15.255 0.460 1.200 1071 hh12 arg a 110 7.347 38.837 13.659 0.460 1.200 1072 hh21 arg a 110 7.742 40.143 16.936 0.460 1.200 1073 hh22 arg a 110 6.869 41.572 16.696 0.460 1.200 Center of Geometry of this list of Atoms(x,y,z) 20.363 43.851 12.047 Total Charge of this list of Atoms 2.000 Main > Main > elec ! calculate the electrostatic potential Elec > mol1 Elec > gcenter $xcent $ycent $zcent ! specified center - optional Elec > dime $dim $dim $dim ! specified dimensions Elec > ionstr 150.0 ! salt concentration data Elec > rion 2.0 ! stern layer - important if full pb Elec > bcfl 2 ! asymptotical boundaries - usually better than Elec > spacing 1.00 ! grid spacing Elec > maxi 1000 ! this is too much - actually it takes 60-100 Elec > sdie 78 ! in water dielectric Elec > end ELECTROSTATIC MODULE GRID CONSTANTS Grid dimensioned to (same dime) : user values Grid dimensions (dime # # #) :110,110,110 Grid located by (gcen,gcor,cent,same orig,gori) : center specified. Grid origin : -35.137 A -11.649 A -43.453 A Grid spacing set to (same dime) : user values Grid spacing (grid #.#) : 1.000 A Do analytic potential calculation (no/analyt) : F DIELECTRIC MAP DEFINITIONS Use probe-accessible surface definition (newmap): F Utilize dielectric boundary smoothing (no/smooth) : T BOUNDARY CONDITION CONSTANTS Boundary condition flag (bcfl #) : 2 - sum of atoms as independent DH spheres ENVIRONMENTAL CONSTANTS Interior dielectric constant (pdie #.#) : 2.000 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 Solvent dielectric constant (sdie #.#) : 78.000 Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3 Temperature (temp #.#) : 300.000 K Ionic strength (ions #.#) : 150.000 mM Debye-Huckel parameter : 0.127 1/A ATOM SELECTION Number of atoms selected (mol#...) : 1073 X-coordinate of the center of geometry : 20.363 A Y-coordinate of the center of geometry : 43.851 A Z-coordinate of the center of geometry : 12.047 A Net charge of the selected atoms : 2.000 e Effective radius of the selected atoms : 1.625 A ITERATION VALUES Maximum iterations (maxi #) : 1000 Convergence criteria (conv #.#) :0.1000E-05 Linear equation solver flag (solv #) : 1 - incomplete Cholesky preconditioned conjugate gradient PERFORMING SETUP AND CALCULATION ITERATION SUMMARY Iterations required : 70 Norm of the constant vector :0.2868E+03 Norm of the residual vector :0.2545E-03 Convergence achieved :0.8875E-06 Main > Main > write phi file "1brs.grd" binary end WRITE MODULE Write type (grid,coord) : grid Grid type (phi,epsc,epsi,epsj,epsk,exgrid) : phi Output file name (file) :1brs.grd Points written at intervals of (intv #) : 1 Output file format (binary,ascii) : binary Main > ! binary is twice as smaller than asci - now som Main > stop UHBD termination date/time : 18-Jan-1998 12:55:37 CST total CPU seconds : 124.928 total usr/sys CPU seconds : 123.265/ 1.663