USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : X 1 ARG N :NH3+ -109:sc= 0.0294 (180deg=0) USER MOD Single : X 8 TYR OH : rot 180:sc= 0 USER MOD Single : X 11 TYR OH : rot 180:sc= 0 USER MOD Single : X 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG X 1 25.078 -0.422 9.773 1.00 0.00 N ATOM 2 CA ARG X 1 24.087 -0.122 8.691 1.00 0.00 C ATOM 3 C ARG X 1 22.910 -1.108 8.759 1.00 0.00 C ATOM 4 O ARG X 1 23.071 -2.249 9.154 1.00 0.00 O ATOM 5 CB ARG X 1 24.852 -0.276 7.371 1.00 0.00 C ATOM 6 CG ARG X 1 24.038 0.333 6.223 1.00 0.00 C ATOM 7 CD ARG X 1 24.833 0.245 4.916 1.00 0.00 C ATOM 8 NE ARG X 1 25.594 1.527 4.825 1.00 0.00 N ATOM 9 CZ ARG X 1 25.562 2.233 3.725 1.00 0.00 C ATOM 10 NH1 ARG X 1 24.533 3.005 3.478 1.00 0.00 N ATOM 11 NH2 ARG X 1 26.556 2.161 2.877 1.00 0.00 N ATOM 0 H1 ARG X 1 25.041 0.326 10.495 1.00 0.00 H new ATOM 0 H2 ARG X 1 24.848 -1.337 10.211 1.00 0.00 H new ATOM 0 H3 ARG X 1 26.034 -0.463 9.366 1.00 0.00 H new ATOM 0 HA ARG X 1 23.668 0.879 8.791 1.00 0.00 H new ATOM 0 HB2 ARG X 1 25.822 0.217 7.443 1.00 0.00 H new ATOM 0 HB3 ARG X 1 25.044 -1.330 7.173 1.00 0.00 H new ATOM 0 HG2 ARG X 1 23.090 -0.194 6.118 1.00 0.00 H new ATOM 0 HG3 ARG X 1 23.801 1.373 6.445 1.00 0.00 H new ATOM 0 HD2 ARG X 1 25.507 -0.612 4.923 1.00 0.00 H new ATOM 0 HD3 ARG X 1 24.169 0.121 4.060 1.00 0.00 H new ATOM 0 HE ARG X 1 26.140 1.852 5.623 1.00 0.00 H new ATOM 0 HH11 ARG X 1 23.761 3.054 4.143 1.00 0.00 H new ATOM 0 HH12 ARG X 1 24.504 3.557 2.621 1.00 0.00 H new ATOM 0 HH21 ARG X 1 27.353 1.555 3.075 1.00 0.00 H new ATOM 0 HH22 ARG X 1 26.534 2.710 2.018 1.00 0.00 H new ATOM 27 N LEU X 2 21.734 -0.664 8.377 1.00 0.00 N ATOM 28 CA LEU X 2 20.525 -1.551 8.407 1.00 0.00 C ATOM 29 C LEU X 2 19.491 -1.085 7.368 1.00 0.00 C ATOM 30 O LEU X 2 19.361 0.097 7.103 1.00 0.00 O ATOM 31 CB LEU X 2 19.963 -1.457 9.838 1.00 0.00 C ATOM 32 CG LEU X 2 19.698 0.002 10.241 1.00 0.00 C ATOM 33 CD1 LEU X 2 18.368 0.096 10.992 1.00 0.00 C ATOM 34 CD2 LEU X 2 20.823 0.499 11.153 1.00 0.00 C ATOM 0 H LEU X 2 21.559 0.284 8.043 1.00 0.00 H new ATOM 0 HA LEU X 2 20.774 -2.582 8.155 1.00 0.00 H new ATOM 0 HB2 LEU X 2 19.037 -2.029 9.905 1.00 0.00 H new ATOM 0 HB3 LEU X 2 20.667 -1.907 10.538 1.00 0.00 H new ATOM 0 HG LEU X 2 19.656 0.617 9.342 1.00 0.00 H new ATOM 0 HD11 LEU X 2 18.183 1.132 11.276 1.00 0.00 H new ATOM 0 HD12 LEU X 2 17.561 -0.253 10.348 1.00 0.00 H new ATOM 0 HD13 LEU X 2 18.411 -0.524 11.888 1.00 0.00 H new ATOM 0 HD21 LEU X 2 20.631 1.534 11.436 1.00 0.00 H new ATOM 0 HD22 LEU X 2 20.866 -0.121 12.049 1.00 0.00 H new ATOM 0 HD23 LEU X 2 21.774 0.438 10.624 1.00 0.00 H new ATOM 46 N VAL X 3 18.763 -2.010 6.783 1.00 0.00 N ATOM 47 CA VAL X 3 17.731 -1.645 5.755 1.00 0.00 C ATOM 48 C VAL X 3 16.472 -2.515 5.920 1.00 0.00 C ATOM 49 O VAL X 3 16.579 -3.715 6.105 1.00 0.00 O ATOM 50 CB VAL X 3 18.367 -1.876 4.369 1.00 0.00 C ATOM 51 CG1 VAL X 3 19.309 -0.720 4.030 1.00 0.00 C ATOM 52 CG2 VAL X 3 19.157 -3.193 4.329 1.00 0.00 C ATOM 0 H VAL X 3 18.840 -3.009 6.975 1.00 0.00 H new ATOM 0 HA VAL X 3 17.425 -0.605 5.871 1.00 0.00 H new ATOM 0 HB VAL X 3 17.561 -1.930 3.638 1.00 0.00 H new ATOM 0 HG11 VAL X 3 19.755 -0.889 3.050 1.00 0.00 H new ATOM 0 HG12 VAL X 3 18.748 0.215 4.017 1.00 0.00 H new ATOM 0 HG13 VAL X 3 20.096 -0.660 4.781 1.00 0.00 H new ATOM 0 HG21 VAL X 3 19.593 -3.326 3.339 1.00 0.00 H new ATOM 0 HG22 VAL X 3 19.952 -3.163 5.074 1.00 0.00 H new ATOM 0 HG23 VAL X 3 18.488 -4.026 4.546 1.00 0.00 H new ATOM 62 N PRO X 4 15.316 -1.886 5.847 1.00 0.00 N ATOM 63 CA PRO X 4 14.025 -2.621 5.991 1.00 0.00 C ATOM 64 C PRO X 4 13.723 -3.418 4.709 1.00 0.00 C ATOM 65 O PRO X 4 12.999 -2.961 3.838 1.00 0.00 O ATOM 66 CB PRO X 4 13.003 -1.505 6.218 1.00 0.00 C ATOM 67 CG PRO X 4 13.601 -0.288 5.591 1.00 0.00 C ATOM 68 CD PRO X 4 15.096 -0.446 5.629 1.00 0.00 C ATOM 0 HA PRO X 4 14.024 -3.351 6.801 1.00 0.00 H new ATOM 0 HB2 PRO X 4 12.044 -1.751 5.762 1.00 0.00 H new ATOM 0 HB3 PRO X 4 12.820 -1.350 7.281 1.00 0.00 H new ATOM 0 HG2 PRO X 4 13.254 -0.176 4.564 1.00 0.00 H new ATOM 0 HG3 PRO X 4 13.297 0.609 6.130 1.00 0.00 H new ATOM 0 HD2 PRO X 4 15.553 -0.112 4.697 1.00 0.00 H new ATOM 0 HD3 PRO X 4 15.536 0.147 6.430 1.00 0.00 H new ATOM 76 N GLY X 5 14.281 -4.603 4.589 1.00 0.00 N ATOM 77 CA GLY X 5 14.049 -5.446 3.371 1.00 0.00 C ATOM 78 C GLY X 5 14.548 -4.709 2.124 1.00 0.00 C ATOM 79 O GLY X 5 13.952 -4.810 1.069 1.00 0.00 O ATOM 0 H GLY X 5 14.892 -5.024 5.289 1.00 0.00 H new ATOM 0 HA2 GLY X 5 14.568 -6.399 3.473 1.00 0.00 H new ATOM 0 HA3 GLY X 5 12.987 -5.671 3.271 1.00 0.00 H new ATOM 83 N ALA X 6 15.628 -3.968 2.260 1.00 0.00 N ATOM 84 CA ALA X 6 16.220 -3.184 1.123 1.00 0.00 C ATOM 85 C ALA X 6 15.140 -2.339 0.423 1.00 0.00 C ATOM 86 O ALA X 6 15.123 -2.227 -0.791 1.00 0.00 O ATOM 87 CB ALA X 6 16.826 -4.229 0.176 1.00 0.00 C ATOM 0 H ALA X 6 16.137 -3.872 3.138 1.00 0.00 H new ATOM 0 HA ALA X 6 16.977 -2.478 1.463 1.00 0.00 H new ATOM 0 HB1 ALA X 6 17.277 -3.726 -0.680 1.00 0.00 H new ATOM 0 HB2 ALA X 6 17.589 -4.800 0.705 1.00 0.00 H new ATOM 0 HB3 ALA X 6 16.043 -4.903 -0.171 1.00 0.00 H new ATOM 93 N ALA X 7 14.236 -1.752 1.190 1.00 0.00 N ATOM 94 CA ALA X 7 13.127 -0.910 0.619 1.00 0.00 C ATOM 95 C ALA X 7 12.327 -1.697 -0.440 1.00 0.00 C ATOM 96 O ALA X 7 11.793 -1.124 -1.373 1.00 0.00 O ATOM 97 CB ALA X 7 13.810 0.323 0.006 1.00 0.00 C ATOM 0 H ALA X 7 14.224 -1.825 2.207 1.00 0.00 H new ATOM 0 HA ALA X 7 12.408 -0.620 1.385 1.00 0.00 H new ATOM 0 HB1 ALA X 7 13.055 0.979 -0.428 1.00 0.00 H new ATOM 0 HB2 ALA X 7 14.355 0.861 0.782 1.00 0.00 H new ATOM 0 HB3 ALA X 7 14.505 0.005 -0.771 1.00 0.00 H new ATOM 103 N TYR X 8 12.240 -3.001 -0.296 1.00 0.00 N ATOM 104 CA TYR X 8 11.482 -3.838 -1.277 1.00 0.00 C ATOM 105 C TYR X 8 10.181 -4.328 -0.637 1.00 0.00 C ATOM 106 O TYR X 8 9.110 -4.158 -1.190 1.00 0.00 O ATOM 107 CB TYR X 8 12.413 -5.008 -1.629 1.00 0.00 C ATOM 108 CG TYR X 8 12.779 -4.946 -3.093 1.00 0.00 C ATOM 109 CD1 TYR X 8 11.903 -5.456 -4.058 1.00 0.00 C ATOM 110 CD2 TYR X 8 13.997 -4.376 -3.483 1.00 0.00 C ATOM 111 CE1 TYR X 8 12.245 -5.397 -5.414 1.00 0.00 C ATOM 112 CE2 TYR X 8 14.339 -4.318 -4.840 1.00 0.00 C ATOM 113 CZ TYR X 8 13.463 -4.829 -5.804 1.00 0.00 C ATOM 114 OH TYR X 8 13.801 -4.771 -7.140 1.00 0.00 O ATOM 0 H TYR X 8 12.668 -3.524 0.469 1.00 0.00 H new ATOM 0 HA TYR X 8 11.203 -3.284 -2.173 1.00 0.00 H new ATOM 0 HB2 TYR X 8 13.314 -4.965 -1.017 1.00 0.00 H new ATOM 0 HB3 TYR X 8 11.922 -5.955 -1.407 1.00 0.00 H new ATOM 0 HD1 TYR X 8 10.963 -5.895 -3.756 1.00 0.00 H new ATOM 0 HD2 TYR X 8 14.672 -3.981 -2.738 1.00 0.00 H new ATOM 0 HE1 TYR X 8 11.569 -5.790 -6.159 1.00 0.00 H new ATOM 0 HE2 TYR X 8 15.278 -3.879 -5.142 1.00 0.00 H new ATOM 0 HH TYR X 8 14.678 -4.346 -7.237 1.00 0.00 H new ATOM 124 N ALA X 9 10.278 -4.920 0.527 1.00 0.00 N ATOM 125 CA ALA X 9 9.057 -5.423 1.239 1.00 0.00 C ATOM 126 C ALA X 9 8.160 -4.239 1.619 1.00 0.00 C ATOM 127 O ALA X 9 6.949 -4.313 1.532 1.00 0.00 O ATOM 128 CB ALA X 9 9.566 -6.146 2.489 1.00 0.00 C ATOM 0 H ALA X 9 11.156 -5.079 1.020 1.00 0.00 H new ATOM 0 HA ALA X 9 8.465 -6.094 0.617 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.719 -6.537 3.053 1.00 0.00 H new ATOM 0 HB2 ALA X 9 10.217 -6.969 2.194 1.00 0.00 H new ATOM 0 HB3 ALA X 9 10.125 -5.447 3.111 1.00 0.00 H new ATOM 134 N LEU X 10 8.767 -3.150 2.027 1.00 0.00 N ATOM 135 CA LEU X 10 8.001 -1.921 2.415 1.00 0.00 C ATOM 136 C LEU X 10 7.211 -1.408 1.204 1.00 0.00 C ATOM 137 O LEU X 10 6.026 -1.142 1.292 1.00 0.00 O ATOM 138 CB LEU X 10 9.060 -0.891 2.835 1.00 0.00 C ATOM 139 CG LEU X 10 8.525 -0.031 3.984 1.00 0.00 C ATOM 140 CD1 LEU X 10 9.693 0.616 4.731 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.614 1.066 3.424 1.00 0.00 C ATOM 0 H LEU X 10 9.780 -3.059 2.109 1.00 0.00 H new ATOM 0 HA LEU X 10 7.290 -2.113 3.218 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.972 -1.401 3.145 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.321 -0.258 1.987 1.00 0.00 H new ATOM 0 HG LEU X 10 7.959 -0.662 4.669 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.309 1.227 5.548 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.343 -0.161 5.134 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.261 1.244 4.044 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.234 1.677 4.243 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.181 1.693 2.736 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.778 0.609 2.894 1.00 0.00 H new ATOM 153 N TYR X 11 7.876 -1.282 0.077 1.00 0.00 N ATOM 154 CA TYR X 11 7.197 -0.795 -1.169 1.00 0.00 C ATOM 155 C TYR X 11 6.200 -1.829 -1.726 1.00 0.00 C ATOM 156 O TYR X 11 5.453 -1.527 -2.637 1.00 0.00 O ATOM 157 CB TYR X 11 8.320 -0.513 -2.174 1.00 0.00 C ATOM 158 CG TYR X 11 8.728 0.938 -2.070 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.728 1.323 -1.167 1.00 0.00 C ATOM 160 CD2 TYR X 11 8.106 1.900 -2.875 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.104 2.668 -1.071 1.00 0.00 C ATOM 162 CE2 TYR X 11 8.482 3.244 -2.778 1.00 0.00 C ATOM 163 CZ TYR X 11 9.481 3.630 -1.877 1.00 0.00 C ATOM 164 OH TYR X 11 9.850 4.957 -1.784 1.00 0.00 O ATOM 0 H TYR X 11 8.867 -1.497 -0.033 1.00 0.00 H new ATOM 0 HA TYR X 11 6.606 0.097 -0.964 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.175 -1.159 -1.973 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.983 -0.737 -3.186 1.00 0.00 H new ATOM 0 HD1 TYR X 11 10.209 0.582 -0.545 1.00 0.00 H new ATOM 0 HD2 TYR X 11 7.335 1.604 -3.571 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.875 2.964 -0.375 1.00 0.00 H new ATOM 0 HE2 TYR X 11 8.001 3.985 -3.399 1.00 0.00 H new ATOM 0 HH TYR X 11 9.320 5.489 -2.413 1.00 0.00 H new ATOM 174 N GLY X 12 6.174 -3.026 -1.191 1.00 0.00 N ATOM 175 CA GLY X 12 5.223 -4.070 -1.677 1.00 0.00 C ATOM 176 C GLY X 12 3.896 -3.937 -0.915 1.00 0.00 C ATOM 177 O GLY X 12 2.839 -4.169 -1.468 1.00 0.00 O ATOM 0 H GLY X 12 6.781 -3.326 -0.428 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.055 -3.956 -2.748 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.646 -5.063 -1.525 1.00 0.00 H new ATOM 181 N VAL X 13 3.951 -3.563 0.347 1.00 0.00 N ATOM 182 CA VAL X 13 2.697 -3.406 1.159 1.00 0.00 C ATOM 183 C VAL X 13 2.215 -1.945 1.179 1.00 0.00 C ATOM 184 O VAL X 13 1.046 -1.690 1.386 1.00 0.00 O ATOM 185 CB VAL X 13 3.019 -3.905 2.583 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.541 -5.344 2.535 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.077 -3.014 3.256 1.00 0.00 C ATOM 0 H VAL X 13 4.815 -3.359 0.850 1.00 0.00 H new ATOM 0 HA VAL X 13 1.885 -3.986 0.720 1.00 0.00 H new ATOM 0 HB VAL X 13 2.098 -3.863 3.164 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.764 -5.684 3.546 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.783 -5.991 2.094 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.447 -5.382 1.931 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.284 -3.389 4.258 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.994 -3.029 2.666 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.704 -1.992 3.321 1.00 0.00 H new ATOM 197 N TRP X 14 3.104 -0.999 0.966 1.00 0.00 N ATOM 198 CA TRP X 14 2.720 0.455 0.969 1.00 0.00 C ATOM 199 C TRP X 14 1.584 0.758 -0.030 1.00 0.00 C ATOM 200 O TRP X 14 0.599 1.362 0.355 1.00 0.00 O ATOM 201 CB TRP X 14 3.991 1.232 0.592 1.00 0.00 C ATOM 202 CG TRP X 14 3.731 2.709 0.637 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.137 3.591 -0.306 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.019 3.490 1.645 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.724 4.859 0.057 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.030 4.850 1.251 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.371 3.158 2.848 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.422 5.842 2.023 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.759 4.151 3.627 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.784 5.490 3.217 1.00 0.00 C ATOM 0 H TRP X 14 4.093 -1.175 0.788 1.00 0.00 H new ATOM 0 HA TRP X 14 2.341 0.745 1.949 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.798 0.977 1.278 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.319 0.944 -0.407 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.694 3.344 -1.198 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.909 5.699 -0.490 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.344 2.129 3.175 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.444 6.873 1.701 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.265 3.881 4.549 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.311 6.250 3.822 1.00 0.00 H new ATOM 221 N PRO X 15 1.743 0.342 -1.274 1.00 0.00 N ATOM 222 CA PRO X 15 0.693 0.600 -2.300 1.00 0.00 C ATOM 223 C PRO X 15 -0.579 -0.207 -2.005 1.00 0.00 C ATOM 224 O PRO X 15 -1.658 0.219 -2.363 1.00 0.00 O ATOM 225 CB PRO X 15 1.353 0.189 -3.615 1.00 0.00 C ATOM 226 CG PRO X 15 2.405 -0.792 -3.225 1.00 0.00 C ATOM 227 CD PRO X 15 2.878 -0.399 -1.851 1.00 0.00 C ATOM 0 HA PRO X 15 0.363 1.639 -2.321 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.630 -0.257 -4.298 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.785 1.049 -4.126 1.00 0.00 H new ATOM 0 HG2 PRO X 15 2.005 -1.806 -3.221 1.00 0.00 H new ATOM 0 HG3 PRO X 15 3.230 -0.777 -3.937 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.128 -1.274 -1.251 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.774 0.220 -1.901 1.00 0.00 H new ATOM 235 N LEU X 16 -0.471 -1.346 -1.352 1.00 0.00 N ATOM 236 CA LEU X 16 -1.695 -2.152 -1.035 1.00 0.00 C ATOM 237 C LEU X 16 -2.570 -1.361 -0.065 1.00 0.00 C ATOM 238 O LEU X 16 -3.763 -1.250 -0.259 1.00 0.00 O ATOM 239 CB LEU X 16 -1.205 -3.460 -0.397 1.00 0.00 C ATOM 240 CG LEU X 16 -1.976 -4.669 -0.954 1.00 0.00 C ATOM 241 CD1 LEU X 16 -3.481 -4.500 -0.713 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.711 -4.811 -2.458 1.00 0.00 C ATOM 0 H LEU X 16 0.408 -1.748 -1.027 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.290 -2.367 -1.923 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.139 -3.585 -0.588 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.331 -3.411 0.685 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.633 -5.566 -0.439 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -4.013 -5.363 -1.113 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.671 -4.420 0.357 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.830 -3.596 -1.212 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.260 -5.669 -2.845 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -2.040 -3.908 -2.972 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -0.644 -4.957 -2.627 1.00 0.00 H new ATOM 254 N LEU X 17 -1.972 -0.804 0.957 1.00 0.00 N ATOM 255 CA LEU X 17 -2.749 0.010 1.949 1.00 0.00 C ATOM 256 C LEU X 17 -3.284 1.252 1.231 1.00 0.00 C ATOM 257 O LEU X 17 -4.411 1.656 1.438 1.00 0.00 O ATOM 258 CB LEU X 17 -1.764 0.397 3.060 1.00 0.00 C ATOM 259 CG LEU X 17 -1.867 -0.597 4.221 1.00 0.00 C ATOM 260 CD1 LEU X 17 -0.976 -1.812 3.947 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.407 0.084 5.514 1.00 0.00 C ATOM 0 H LEU X 17 -0.973 -0.877 1.151 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.594 -0.533 2.372 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.747 0.407 2.668 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.980 1.405 3.413 1.00 0.00 H new ATOM 0 HG LEU X 17 -2.902 -0.924 4.322 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -1.054 -2.515 4.776 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -1.298 -2.299 3.027 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.059 -1.488 3.842 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.479 -0.621 6.342 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.373 0.411 5.405 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.041 0.947 5.716 1.00 0.00 H new ATOM 273 N LEU X 18 -2.475 1.832 0.377 1.00 0.00 N ATOM 274 CA LEU X 18 -2.904 3.039 -0.399 1.00 0.00 C ATOM 275 C LEU X 18 -4.087 2.640 -1.293 1.00 0.00 C ATOM 276 O LEU X 18 -5.035 3.388 -1.440 1.00 0.00 O ATOM 277 CB LEU X 18 -1.678 3.448 -1.232 1.00 0.00 C ATOM 278 CG LEU X 18 -0.995 4.674 -0.610 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.569 4.377 0.832 1.00 0.00 C ATOM 280 CD2 LEU X 18 0.247 5.034 -1.429 1.00 0.00 C ATOM 0 H LEU X 18 -1.525 1.517 0.182 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.229 3.868 0.229 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -0.973 2.618 -1.285 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -1.983 3.673 -2.254 1.00 0.00 H new ATOM 0 HG LEU X 18 -1.701 5.504 -0.611 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.087 5.257 1.257 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.447 4.122 1.426 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.130 3.541 0.840 1.00 0.00 H new ATOM 0 HD21 LEU X 18 0.733 5.904 -0.989 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.940 4.192 -1.429 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -0.046 5.262 -2.454 1.00 0.00 H new ATOM 292 N LEU X 19 -4.039 1.452 -1.866 1.00 0.00 N ATOM 293 CA LEU X 19 -5.160 0.966 -2.733 1.00 0.00 C ATOM 294 C LEU X 19 -6.354 0.631 -1.837 1.00 0.00 C ATOM 295 O LEU X 19 -7.489 0.922 -2.164 1.00 0.00 O ATOM 296 CB LEU X 19 -4.633 -0.291 -3.441 1.00 0.00 C ATOM 297 CG LEU X 19 -4.965 -0.227 -4.937 1.00 0.00 C ATOM 298 CD1 LEU X 19 -3.846 0.506 -5.681 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.097 -1.647 -5.495 1.00 0.00 C ATOM 0 H LEU X 19 -3.263 0.797 -1.766 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.483 1.707 -3.464 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.555 -0.372 -3.302 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.079 -1.182 -2.999 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.905 0.308 -5.073 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.084 0.550 -6.744 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -3.750 1.518 -5.288 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -2.906 -0.028 -5.542 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.333 -1.600 -6.558 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -4.157 -2.182 -5.355 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -5.895 -2.172 -4.969 1.00 0.00 H new ATOM 311 N LEU X 20 -6.081 0.029 -0.703 1.00 0.00 N ATOM 312 CA LEU X 20 -7.159 -0.344 0.270 1.00 0.00 C ATOM 313 C LEU X 20 -7.858 0.923 0.785 1.00 0.00 C ATOM 314 O LEU X 20 -9.061 0.937 0.966 1.00 0.00 O ATOM 315 CB LEU X 20 -6.447 -1.069 1.421 1.00 0.00 C ATOM 316 CG LEU X 20 -6.699 -2.577 1.329 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.718 -3.317 2.241 1.00 0.00 C ATOM 318 CD2 LEU X 20 -8.133 -2.887 1.772 1.00 0.00 C ATOM 0 H LEU X 20 -5.139 -0.224 -0.405 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.922 -0.974 -0.187 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.376 -0.868 1.381 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.807 -0.690 2.378 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.557 -2.903 0.299 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.898 -4.390 2.175 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.696 -3.101 1.928 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.860 -2.988 3.271 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -8.310 -3.960 1.706 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -8.275 -2.559 2.802 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.835 -2.363 1.124 1.00 0.00 H new ATOM 330 N LEU X 21 -7.109 1.983 1.014 1.00 0.00 N ATOM 331 CA LEU X 21 -7.706 3.265 1.513 1.00 0.00 C ATOM 332 C LEU X 21 -8.707 3.846 0.500 1.00 0.00 C ATOM 333 O LEU X 21 -9.616 4.566 0.871 1.00 0.00 O ATOM 334 CB LEU X 21 -6.522 4.216 1.730 1.00 0.00 C ATOM 335 CG LEU X 21 -6.906 5.303 2.739 1.00 0.00 C ATOM 336 CD1 LEU X 21 -6.721 4.774 4.163 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.011 6.529 2.535 1.00 0.00 C ATOM 0 H LEU X 21 -6.099 2.011 0.874 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.268 3.110 2.434 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.658 3.659 2.093 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.232 4.672 0.783 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.949 5.581 2.588 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -6.995 5.550 4.878 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -7.357 3.902 4.313 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -5.679 4.493 4.314 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.284 7.302 3.253 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.969 6.247 2.684 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.142 6.911 1.523 1.00 0.00 H new ATOM 349 N ALA X 22 -8.550 3.533 -0.763 1.00 0.00 N ATOM 350 CA ALA X 22 -9.488 4.052 -1.810 1.00 0.00 C ATOM 351 C ALA X 22 -10.459 2.945 -2.267 1.00 0.00 C ATOM 352 O ALA X 22 -11.010 3.011 -3.353 1.00 0.00 O ATOM 353 CB ALA X 22 -8.588 4.500 -2.966 1.00 0.00 C ATOM 0 H ALA X 22 -7.805 2.934 -1.118 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.106 4.869 -1.437 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.204 4.894 -3.775 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.907 5.276 -2.617 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.012 3.649 -3.330 1.00 0.00 H new ATOM 359 N LEU X 23 -10.677 1.932 -1.451 1.00 0.00 N ATOM 360 CA LEU X 23 -11.610 0.822 -1.836 1.00 0.00 C ATOM 361 C LEU X 23 -12.705 0.595 -0.768 1.00 0.00 C ATOM 362 O LEU X 23 -12.846 -0.490 -0.230 1.00 0.00 O ATOM 363 CB LEU X 23 -10.691 -0.382 -1.947 1.00 0.00 C ATOM 364 CG LEU X 23 -10.984 -1.205 -3.212 1.00 0.00 C ATOM 365 CD1 LEU X 23 -12.452 -1.642 -3.241 1.00 0.00 C ATOM 366 CD2 LEU X 23 -10.672 -0.369 -4.460 1.00 0.00 C ATOM 0 H LEU X 23 -10.246 1.829 -0.532 1.00 0.00 H new ATOM 0 HA LEU X 23 -12.156 1.032 -2.756 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -9.654 -0.048 -1.962 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -10.810 -1.013 -1.066 1.00 0.00 H new ATOM 0 HG LEU X 23 -10.353 -2.094 -3.201 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -12.641 -2.223 -4.143 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -12.667 -2.253 -2.364 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -13.094 -0.761 -3.236 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -10.881 -0.957 -5.354 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -11.292 0.527 -4.462 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -9.620 -0.082 -4.452 1.00 0.00 H new ATOM 378 N PRO X 24 -13.450 1.638 -0.510 1.00 0.00 N ATOM 379 CA PRO X 24 -14.561 1.601 0.484 1.00 0.00 C ATOM 380 C PRO X 24 -15.733 0.760 -0.056 1.00 0.00 C ATOM 381 O PRO X 24 -16.012 0.793 -1.243 1.00 0.00 O ATOM 382 CB PRO X 24 -14.950 3.074 0.630 1.00 0.00 C ATOM 383 CG PRO X 24 -14.522 3.712 -0.653 1.00 0.00 C ATOM 384 CD PRO X 24 -13.314 2.952 -1.126 1.00 0.00 C ATOM 0 HA PRO X 24 -14.283 1.146 1.435 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -16.023 3.186 0.789 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -14.452 3.532 1.485 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -15.321 3.669 -1.393 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -14.283 4.765 -0.502 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -13.290 2.881 -2.213 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -12.390 3.442 -0.818 1.00 0.00 H new ATOM 392 N PRO X 25 -16.387 0.033 0.827 1.00 0.00 N ATOM 393 CA PRO X 25 -17.537 -0.821 0.418 1.00 0.00 C ATOM 394 C PRO X 25 -18.732 0.038 -0.019 1.00 0.00 C ATOM 395 O PRO X 25 -18.836 1.205 0.322 1.00 0.00 O ATOM 396 CB PRO X 25 -17.854 -1.630 1.676 1.00 0.00 C ATOM 397 CG PRO X 25 -17.338 -0.799 2.801 1.00 0.00 C ATOM 398 CD PRO X 25 -16.135 -0.070 2.273 1.00 0.00 C ATOM 0 HA PRO X 25 -17.312 -1.457 -0.438 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -18.925 -1.807 1.773 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -17.371 -2.607 1.651 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -18.097 -0.097 3.145 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -17.071 -1.423 3.654 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -16.032 0.914 2.731 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -15.215 -0.616 2.480 1.00 0.00 H new ATOM 406 N ARG X 26 -19.627 -0.543 -0.778 1.00 0.00 N ATOM 407 CA ARG X 26 -20.828 0.209 -1.262 1.00 0.00 C ATOM 408 C ARG X 26 -22.013 -0.741 -1.473 1.00 0.00 C ATOM 409 O ARG X 26 -23.084 -0.512 -0.939 1.00 0.00 O ATOM 410 CB ARG X 26 -20.406 0.845 -2.595 1.00 0.00 C ATOM 411 CG ARG X 26 -20.090 2.330 -2.388 1.00 0.00 C ATOM 412 CD ARG X 26 -18.638 2.618 -2.788 1.00 0.00 C ATOM 413 NE ARG X 26 -18.099 3.497 -1.709 1.00 0.00 N ATOM 414 CZ ARG X 26 -18.296 4.791 -1.748 1.00 0.00 C ATOM 415 NH1 ARG X 26 -19.384 5.302 -1.224 1.00 0.00 N ATOM 416 NH2 ARG X 26 -17.410 5.568 -2.314 1.00 0.00 N ATOM 0 H ARG X 26 -19.578 -1.514 -1.086 1.00 0.00 H new ATOM 0 HA ARG X 26 -21.150 0.959 -0.539 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -19.531 0.330 -2.993 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -21.203 0.733 -3.330 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -20.768 2.941 -2.984 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -20.249 2.602 -1.345 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -18.062 1.696 -2.869 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -18.588 3.111 -3.759 1.00 0.00 H new ATOM 0 HE ARG X 26 -17.574 3.087 -0.936 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -20.075 4.692 -0.787 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -19.539 6.310 -1.253 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -16.567 5.166 -2.724 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -17.562 6.576 -2.345 1.00 0.00 H new ATOM 430 N ALA X 27 -21.828 -1.792 -2.252 1.00 0.00 N ATOM 431 CA ALA X 27 -22.924 -2.785 -2.539 1.00 0.00 C ATOM 432 C ALA X 27 -24.106 -2.111 -3.265 1.00 0.00 C ATOM 433 O ALA X 27 -25.214 -2.616 -3.250 1.00 0.00 O ATOM 434 CB ALA X 27 -23.355 -3.352 -1.180 1.00 0.00 C ATOM 0 H ALA X 27 -20.942 -2.006 -2.710 1.00 0.00 H new ATOM 0 HA ALA X 27 -22.575 -3.578 -3.200 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -24.152 -4.081 -1.326 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -22.504 -3.836 -0.701 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -23.716 -2.542 -0.546 1.00 0.00 H new ATOM 440 N TYR X 28 -23.869 -0.983 -3.902 1.00 0.00 N ATOM 441 CA TYR X 28 -24.940 -0.245 -4.645 1.00 0.00 C ATOM 442 C TYR X 28 -24.274 0.739 -5.618 1.00 0.00 C ATOM 443 O TYR X 28 -24.520 0.701 -6.808 1.00 0.00 O ATOM 444 CB TYR X 28 -25.753 0.508 -3.580 1.00 0.00 C ATOM 445 CG TYR X 28 -27.118 -0.124 -3.421 1.00 0.00 C ATOM 446 CD1 TYR X 28 -28.063 -0.031 -4.452 1.00 0.00 C ATOM 447 CD2 TYR X 28 -27.439 -0.803 -2.239 1.00 0.00 C ATOM 448 CE1 TYR X 28 -29.325 -0.616 -4.300 1.00 0.00 C ATOM 449 CE2 TYR X 28 -28.700 -1.389 -2.088 1.00 0.00 C ATOM 450 CZ TYR X 28 -29.643 -1.295 -3.118 1.00 0.00 C ATOM 451 OH TYR X 28 -30.887 -1.873 -2.968 1.00 0.00 O ATOM 0 H TYR X 28 -22.953 -0.535 -3.936 1.00 0.00 H new ATOM 0 HA TYR X 28 -25.584 -0.908 -5.222 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -25.223 0.490 -2.628 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -25.860 1.554 -3.866 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -27.817 0.492 -5.364 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -26.712 -0.874 -1.443 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -30.053 -0.544 -5.094 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -28.946 -1.914 -1.177 1.00 0.00 H new ATOM 0 HH TYR X 28 -30.943 -2.305 -2.090 1.00 0.00 H new ATOM 461 N ALA X 29 -23.428 1.608 -5.104 1.00 0.00 N ATOM 462 CA ALA X 29 -22.719 2.605 -5.965 1.00 0.00 C ATOM 463 C ALA X 29 -21.192 2.440 -5.796 1.00 0.00 C ATOM 464 O ALA X 29 -20.497 3.436 -5.654 1.00 0.00 O ATOM 465 CB ALA X 29 -23.216 3.968 -5.465 1.00 0.00 C ATOM 466 OXT ALA X 29 -20.737 1.305 -5.814 1.00 0.00 O ATOM 0 H ALA X 29 -23.199 1.666 -4.112 1.00 0.00 H new ATOM 0 HA ALA X 29 -22.920 2.484 -7.030 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -22.745 4.762 -6.044 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -24.298 4.026 -5.583 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -22.959 4.085 -4.412 1.00 0.00 H new TER 472 ALA X 29