USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 : A 1 ASP N :NH3+ -154:sc=-0.00017 (180deg=-0.963) USER MOD Single : A 2 HIS :FLIP no HE2:sc= 0.18 F(o=-0.82,f=0.18) USER MOD Single : A 7 ASN : amide:sc= -0.0188 X(o=-0.019,f=-0.27) USER MOD Single : A 9 SER OG : rot 180:sc= 0.192 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0376 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -143:sc= -0.181! USER MOD Single : A 24 ASN : amide:sc= -0.45 X(o=-0.45,f=-0.45) USER MOD Single : A 26 SER OG : rot 72:sc= 0.434 USER MOD Single : A 32 SER OG : rot 170:sc= -2.28! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.169 5.108 0.276 1.00 0.00 N ATOM 2 CA ASP A 1 -11.861 5.695 -0.143 1.00 0.00 C ATOM 3 C ASP A 1 -10.883 5.708 1.037 1.00 0.00 C ATOM 4 O ASP A 1 -11.215 6.132 2.127 1.00 0.00 O ATOM 5 CB ASP A 1 -12.191 7.121 -0.586 1.00 0.00 C ATOM 6 CG ASP A 1 -13.352 7.094 -1.583 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.271 6.340 -2.538 1.00 0.00 O ATOM 8 OD2 ASP A 1 -14.304 7.830 -1.373 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.648 4.700 -0.552 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.005 4.363 0.982 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.767 5.852 0.690 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.386 5.121 -0.939 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.456 7.729 0.279 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.316 7.582 -1.044 1.00 0.00 H new ATOM 15 N HIS A 2 -9.679 5.247 0.829 1.00 0.00 N ATOM 16 CA HIS A 2 -8.680 5.230 1.937 1.00 0.00 C ATOM 17 C HIS A 2 -7.260 5.367 1.376 1.00 0.00 C ATOM 18 O HIS A 2 -7.062 5.462 0.181 1.00 0.00 O ATOM 19 CB HIS A 2 -8.864 3.870 2.610 1.00 0.00 C ATOM 20 CG HIS A 2 -9.246 4.071 4.051 1.00 0.00 C ATOM 21 ND1 HIS A 2 -10.159 4.902 4.649 1.00 0.00 N flip ATOM 22 CD2 HIS A 2 -8.655 3.353 5.079 1.00 0.00 C flip ATOM 23 CE1 HIS A 2 -10.136 4.708 6.028 1.00 0.00 C flip ATOM 24 NE2 HIS A 2 -9.213 3.765 6.232 1.00 0.00 N flip ATOM 0 H HIS A 2 -9.343 4.881 -0.062 1.00 0.00 H new ATOM 0 HA HIS A 2 -8.823 6.055 2.635 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -9.636 3.299 2.094 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -7.942 3.292 2.544 1.00 0.00 H new ATOM 0 HD1 HIS A 2 -10.763 5.562 4.158 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -7.887 2.601 4.974 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -10.735 5.212 6.772 1.00 0.00 H new ATOM 32 N VAL A 3 -6.268 5.377 2.228 1.00 0.00 N ATOM 33 CA VAL A 3 -4.863 5.509 1.739 1.00 0.00 C ATOM 34 C VAL A 3 -3.912 4.691 2.618 1.00 0.00 C ATOM 35 O VAL A 3 -4.054 4.644 3.824 1.00 0.00 O ATOM 36 CB VAL A 3 -4.546 7.002 1.842 1.00 0.00 C ATOM 37 CG1 VAL A 3 -5.720 7.814 1.294 1.00 0.00 C ATOM 38 CG2 VAL A 3 -4.311 7.374 3.308 1.00 0.00 C ATOM 0 H VAL A 3 -6.370 5.300 3.240 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.745 5.137 0.721 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.650 7.222 1.262 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.493 8.877 1.368 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.889 7.551 0.250 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.617 7.593 1.873 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.085 8.438 3.382 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.207 7.152 3.888 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.473 6.797 3.700 1.00 0.00 H new ATOM 48 N CYS A 4 -2.942 4.047 2.025 1.00 0.00 N ATOM 49 CA CYS A 4 -1.988 3.233 2.837 1.00 0.00 C ATOM 50 C CYS A 4 -0.656 3.975 3.019 1.00 0.00 C ATOM 51 O CYS A 4 -0.126 4.047 4.110 1.00 0.00 O ATOM 52 CB CYS A 4 -1.784 1.940 2.042 1.00 0.00 C ATOM 53 SG CYS A 4 -0.910 0.728 3.070 1.00 0.00 S ATOM 0 H CYS A 4 -2.769 4.048 1.020 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.372 3.038 3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.747 1.538 1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.213 2.144 1.136 1.00 0.00 H new ATOM 58 N ASP A 5 -0.108 4.530 1.966 1.00 0.00 N ATOM 59 CA ASP A 5 1.190 5.262 2.102 1.00 0.00 C ATOM 60 C ASP A 5 1.237 6.471 1.159 1.00 0.00 C ATOM 61 O ASP A 5 2.240 6.729 0.524 1.00 0.00 O ATOM 62 CB ASP A 5 2.269 4.252 1.713 1.00 0.00 C ATOM 63 CG ASP A 5 2.425 3.210 2.822 1.00 0.00 C ATOM 64 OD1 ASP A 5 2.478 3.606 3.975 1.00 0.00 O ATOM 65 OD2 ASP A 5 2.488 2.035 2.501 1.00 0.00 O ATOM 0 H ASP A 5 -0.500 4.509 1.024 1.00 0.00 H new ATOM 0 HA ASP A 5 1.328 5.643 3.114 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.002 3.763 0.776 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.217 4.764 1.546 1.00 0.00 H new ATOM 70 N ASP A 6 0.170 7.216 1.068 1.00 0.00 N ATOM 71 CA ASP A 6 0.169 8.411 0.171 1.00 0.00 C ATOM 72 C ASP A 6 0.261 7.990 -1.299 1.00 0.00 C ATOM 73 O ASP A 6 -0.602 8.290 -2.097 1.00 0.00 O ATOM 74 CB ASP A 6 1.415 9.205 0.568 1.00 0.00 C ATOM 75 CG ASP A 6 1.013 10.622 0.980 1.00 0.00 C ATOM 76 OD1 ASP A 6 0.190 11.207 0.293 1.00 0.00 O ATOM 77 OD2 ASP A 6 1.535 11.100 1.973 1.00 0.00 O ATOM 0 H ASP A 6 -0.700 7.051 1.574 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.747 8.993 0.275 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.928 8.708 1.392 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.115 9.243 -0.267 1.00 0.00 H new ATOM 82 N ASN A 7 1.312 7.307 -1.662 1.00 0.00 N ATOM 83 CA ASN A 7 1.477 6.876 -3.080 1.00 0.00 C ATOM 84 C ASN A 7 0.326 5.957 -3.507 1.00 0.00 C ATOM 85 O ASN A 7 0.165 5.655 -4.673 1.00 0.00 O ATOM 86 CB ASN A 7 2.806 6.120 -3.103 1.00 0.00 C ATOM 87 CG ASN A 7 3.355 6.088 -4.532 1.00 0.00 C ATOM 88 OD1 ASN A 7 3.432 7.107 -5.188 1.00 0.00 O ATOM 89 ND2 ASN A 7 3.740 4.951 -5.044 1.00 0.00 N ATOM 0 H ASN A 7 2.067 7.028 -1.035 1.00 0.00 H new ATOM 0 HA ASN A 7 1.469 7.720 -3.770 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.522 6.603 -2.438 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.664 5.104 -2.734 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.106 4.918 -5.996 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.675 4.095 -4.493 1.00 0.00 H new ATOM 96 N PHE A 8 -0.475 5.511 -2.578 1.00 0.00 N ATOM 97 CA PHE A 8 -1.612 4.613 -2.945 1.00 0.00 C ATOM 98 C PHE A 8 -2.922 5.158 -2.371 1.00 0.00 C ATOM 99 O PHE A 8 -2.966 6.238 -1.816 1.00 0.00 O ATOM 100 CB PHE A 8 -1.272 3.264 -2.311 1.00 0.00 C ATOM 101 CG PHE A 8 -1.875 2.151 -3.137 1.00 0.00 C ATOM 102 CD1 PHE A 8 -1.513 2.004 -4.481 1.00 0.00 C ATOM 103 CD2 PHE A 8 -2.793 1.266 -2.557 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.070 0.972 -5.246 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.349 0.234 -3.323 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.988 0.087 -4.668 1.00 0.00 C ATOM 0 H PHE A 8 -0.394 5.727 -1.584 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.745 4.535 -4.024 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.191 3.141 -2.250 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.655 3.223 -1.291 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.805 2.686 -4.928 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.072 1.380 -1.520 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.791 0.859 -6.283 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.057 -0.449 -2.876 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.417 -0.708 -5.259 1.00 0.00 H new ATOM 116 N SER A 9 -3.991 4.420 -2.498 1.00 0.00 N ATOM 117 CA SER A 9 -5.294 4.900 -1.955 1.00 0.00 C ATOM 118 C SER A 9 -6.229 3.719 -1.680 1.00 0.00 C ATOM 119 O SER A 9 -6.226 3.151 -0.605 1.00 0.00 O ATOM 120 CB SER A 9 -5.871 5.801 -3.043 1.00 0.00 C ATOM 121 OG SER A 9 -5.710 5.176 -4.309 1.00 0.00 O ATOM 0 H SER A 9 -4.019 3.508 -2.953 1.00 0.00 H new ATOM 0 HA SER A 9 -5.173 5.429 -1.010 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.927 5.991 -2.851 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.367 6.767 -3.036 1.00 0.00 H new ATOM 0 HG SER A 9 -6.082 5.753 -5.008 1.00 0.00 H new ATOM 127 N CYS A 10 -7.031 3.343 -2.640 1.00 0.00 N ATOM 128 CA CYS A 10 -7.965 2.199 -2.428 1.00 0.00 C ATOM 129 C CYS A 10 -8.979 2.539 -1.331 1.00 0.00 C ATOM 130 O CYS A 10 -8.740 3.403 -0.510 1.00 0.00 O ATOM 131 CB CYS A 10 -7.073 1.035 -1.997 1.00 0.00 C ATOM 132 SG CYS A 10 -7.049 -0.216 -3.306 1.00 0.00 S ATOM 0 H CYS A 10 -7.080 3.778 -3.561 1.00 0.00 H new ATOM 0 HA CYS A 10 -8.538 1.961 -3.324 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.062 1.390 -1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.445 0.600 -1.069 1.00 0.00 H new ATOM 137 N PRO A 11 -10.087 1.846 -1.359 1.00 0.00 N ATOM 138 CA PRO A 11 -11.161 2.077 -0.360 1.00 0.00 C ATOM 139 C PRO A 11 -10.763 1.508 1.006 1.00 0.00 C ATOM 140 O PRO A 11 -9.691 0.961 1.176 1.00 0.00 O ATOM 141 CB PRO A 11 -12.355 1.319 -0.935 1.00 0.00 C ATOM 142 CG PRO A 11 -11.760 0.263 -1.812 1.00 0.00 C ATOM 143 CD PRO A 11 -10.442 0.794 -2.318 1.00 0.00 C ATOM 0 HA PRO A 11 -11.369 3.135 -0.197 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.961 0.879 -0.143 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.007 1.983 -1.503 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -11.614 -0.662 -1.255 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.427 0.033 -2.643 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.683 0.012 -2.350 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.534 1.191 -3.329 1.00 0.00 H new ATOM 151 N ALA A 12 -11.624 1.630 1.981 1.00 0.00 N ATOM 152 CA ALA A 12 -11.302 1.096 3.337 1.00 0.00 C ATOM 153 C ALA A 12 -11.495 -0.423 3.367 1.00 0.00 C ATOM 154 O ALA A 12 -10.845 -1.127 4.114 1.00 0.00 O ATOM 155 CB ALA A 12 -12.293 1.782 4.280 1.00 0.00 C ATOM 0 H ALA A 12 -12.537 2.077 1.897 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.268 1.290 3.622 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -12.120 1.441 5.301 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.154 2.862 4.230 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.311 1.533 3.982 1.00 0.00 H new ATOM 161 N GLY A 13 -12.382 -0.936 2.558 1.00 0.00 N ATOM 162 CA GLY A 13 -12.610 -2.409 2.542 1.00 0.00 C ATOM 163 C GLY A 13 -11.268 -3.128 2.388 1.00 0.00 C ATOM 164 O GLY A 13 -10.892 -3.947 3.203 1.00 0.00 O ATOM 0 H GLY A 13 -12.958 -0.400 1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.100 -2.723 3.464 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -13.275 -2.677 1.721 1.00 0.00 H new ATOM 168 N SER A 14 -10.541 -2.823 1.347 1.00 0.00 N ATOM 169 CA SER A 14 -9.219 -3.481 1.136 1.00 0.00 C ATOM 170 C SER A 14 -8.124 -2.712 1.885 1.00 0.00 C ATOM 171 O SER A 14 -8.381 -1.711 2.523 1.00 0.00 O ATOM 172 CB SER A 14 -8.986 -3.411 -0.373 1.00 0.00 C ATOM 173 OG SER A 14 -9.615 -4.523 -0.997 1.00 0.00 O ATOM 0 H SER A 14 -10.806 -2.145 0.632 1.00 0.00 H new ATOM 0 HA SER A 14 -9.199 -4.506 1.507 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.388 -2.480 -0.772 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.917 -3.415 -0.588 1.00 0.00 H new ATOM 0 HG SER A 14 -9.469 -4.480 -1.965 1.00 0.00 H new ATOM 179 N THR A 15 -6.907 -3.173 1.808 1.00 0.00 N ATOM 180 CA THR A 15 -5.791 -2.473 2.507 1.00 0.00 C ATOM 181 C THR A 15 -4.670 -2.168 1.503 1.00 0.00 C ATOM 182 O THR A 15 -4.804 -1.302 0.661 1.00 0.00 O ATOM 183 CB THR A 15 -5.330 -3.459 3.584 1.00 0.00 C ATOM 184 OG1 THR A 15 -6.440 -3.827 4.392 1.00 0.00 O ATOM 185 CG2 THR A 15 -4.259 -2.804 4.455 1.00 0.00 C ATOM 0 H THR A 15 -6.635 -4.008 1.289 1.00 0.00 H new ATOM 0 HA THR A 15 -6.086 -1.519 2.944 1.00 0.00 H new ATOM 0 HB THR A 15 -4.914 -4.347 3.109 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.148 -4.460 5.081 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.932 -3.508 5.221 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.408 -2.522 3.835 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.671 -1.915 4.932 1.00 0.00 H new ATOM 193 N CYS A 16 -3.571 -2.876 1.566 1.00 0.00 N ATOM 194 CA CYS A 16 -2.467 -2.620 0.594 1.00 0.00 C ATOM 195 C CYS A 16 -1.429 -3.742 0.654 1.00 0.00 C ATOM 196 O CYS A 16 -0.909 -4.066 1.703 1.00 0.00 O ATOM 197 CB CYS A 16 -1.829 -1.276 0.984 1.00 0.00 C ATOM 198 SG CYS A 16 -1.906 -1.009 2.777 1.00 0.00 S ATOM 0 H CYS A 16 -3.391 -3.616 2.245 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.850 -2.586 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.790 -1.254 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.343 -0.464 0.470 1.00 0.00 H new ATOM 203 N SER A 17 -1.126 -4.332 -0.472 1.00 0.00 N ATOM 204 CA SER A 17 -0.119 -5.432 -0.498 1.00 0.00 C ATOM 205 C SER A 17 1.060 -5.081 0.413 1.00 0.00 C ATOM 206 O SER A 17 1.248 -5.674 1.456 1.00 0.00 O ATOM 207 CB SER A 17 0.331 -5.518 -1.956 1.00 0.00 C ATOM 208 OG SER A 17 0.195 -6.857 -2.411 1.00 0.00 O ATOM 0 H SER A 17 -1.534 -4.098 -1.377 1.00 0.00 H new ATOM 0 HA SER A 17 -0.524 -6.379 -0.143 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.268 -4.849 -2.574 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.368 -5.194 -2.048 1.00 0.00 H new ATOM 0 HG SER A 17 0.481 -6.915 -3.346 1.00 0.00 H new ATOM 214 N SER A 18 1.847 -4.114 0.033 1.00 0.00 N ATOM 215 CA SER A 18 3.001 -3.722 0.890 1.00 0.00 C ATOM 216 C SER A 18 3.850 -2.633 0.215 1.00 0.00 C ATOM 217 O SER A 18 3.421 -1.505 0.081 1.00 0.00 O ATOM 218 CB SER A 18 3.802 -5.009 1.087 1.00 0.00 C ATOM 219 OG SER A 18 5.116 -4.683 1.518 1.00 0.00 O ATOM 0 H SER A 18 1.742 -3.580 -0.830 1.00 0.00 H new ATOM 0 HA SER A 18 2.677 -3.297 1.840 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.313 -5.646 1.824 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.842 -5.572 0.155 1.00 0.00 H new ATOM 0 HG SER A 18 5.757 -5.303 1.111 1.00 0.00 H new ATOM 225 N ALA A 19 5.053 -2.945 -0.197 1.00 0.00 N ATOM 226 CA ALA A 19 5.909 -1.906 -0.844 1.00 0.00 C ATOM 227 C ALA A 19 7.105 -2.561 -1.534 1.00 0.00 C ATOM 228 O ALA A 19 7.347 -2.358 -2.706 1.00 0.00 O ATOM 229 CB ALA A 19 6.373 -1.008 0.302 1.00 0.00 C ATOM 0 H ALA A 19 5.477 -3.869 -0.114 1.00 0.00 H new ATOM 0 HA ALA A 19 5.372 -1.345 -1.609 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.010 -0.216 -0.092 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.505 -0.567 0.792 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.935 -1.600 1.024 1.00 0.00 H new ATOM 235 N PHE A 20 7.852 -3.348 -0.815 1.00 0.00 N ATOM 236 CA PHE A 20 9.032 -4.023 -1.428 1.00 0.00 C ATOM 237 C PHE A 20 9.233 -5.396 -0.784 1.00 0.00 C ATOM 238 O PHE A 20 8.344 -5.927 -0.147 1.00 0.00 O ATOM 239 CB PHE A 20 10.246 -3.120 -1.150 1.00 0.00 C ATOM 240 CG PHE A 20 9.979 -2.206 0.025 1.00 0.00 C ATOM 241 CD1 PHE A 20 9.767 -2.740 1.301 1.00 0.00 C ATOM 242 CD2 PHE A 20 9.944 -0.822 -0.170 1.00 0.00 C ATOM 243 CE1 PHE A 20 9.517 -1.887 2.383 1.00 0.00 C ATOM 244 CE2 PHE A 20 9.696 0.031 0.910 1.00 0.00 C ATOM 245 CZ PHE A 20 9.483 -0.501 2.187 1.00 0.00 C ATOM 0 H PHE A 20 7.698 -3.555 0.172 1.00 0.00 H new ATOM 0 HA PHE A 20 8.895 -4.173 -2.499 1.00 0.00 H new ATOM 0 HB2 PHE A 20 11.123 -3.735 -0.946 1.00 0.00 H new ATOM 0 HB3 PHE A 20 10.472 -2.525 -2.035 1.00 0.00 H new ATOM 0 HD1 PHE A 20 9.796 -3.809 1.451 1.00 0.00 H new ATOM 0 HD2 PHE A 20 10.109 -0.411 -1.155 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.351 -2.298 3.368 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.669 1.100 0.759 1.00 0.00 H new ATOM 0 HZ PHE A 20 9.292 0.158 3.021 1.00 0.00 H new ATOM 255 N GLY A 21 10.390 -5.976 -0.939 1.00 0.00 N ATOM 256 CA GLY A 21 10.637 -7.312 -0.328 1.00 0.00 C ATOM 257 C GLY A 21 10.966 -7.138 1.154 1.00 0.00 C ATOM 258 O GLY A 21 10.088 -7.026 1.987 1.00 0.00 O ATOM 0 H GLY A 21 11.174 -5.584 -1.461 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.758 -7.946 -0.445 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.460 -7.811 -0.839 1.00 0.00 H new ATOM 262 N PHE A 22 12.226 -7.108 1.492 1.00 0.00 N ATOM 263 CA PHE A 22 12.611 -6.936 2.921 1.00 0.00 C ATOM 264 C PHE A 22 13.702 -5.867 3.043 1.00 0.00 C ATOM 265 O PHE A 22 14.311 -5.699 4.080 1.00 0.00 O ATOM 266 CB PHE A 22 13.128 -8.308 3.365 1.00 0.00 C ATOM 267 CG PHE A 22 14.511 -8.551 2.801 1.00 0.00 C ATOM 268 CD1 PHE A 22 14.678 -8.801 1.434 1.00 0.00 C ATOM 269 CD2 PHE A 22 15.624 -8.533 3.650 1.00 0.00 C ATOM 270 CE1 PHE A 22 15.958 -9.033 0.916 1.00 0.00 C ATOM 271 CE2 PHE A 22 16.904 -8.764 3.132 1.00 0.00 C ATOM 272 CZ PHE A 22 17.071 -9.014 1.765 1.00 0.00 C ATOM 0 H PHE A 22 13.006 -7.195 0.840 1.00 0.00 H new ATOM 0 HA PHE A 22 11.778 -6.606 3.542 1.00 0.00 H new ATOM 0 HB2 PHE A 22 13.157 -8.359 4.453 1.00 0.00 H new ATOM 0 HB3 PHE A 22 12.447 -9.089 3.027 1.00 0.00 H new ATOM 0 HD1 PHE A 22 13.820 -8.815 0.779 1.00 0.00 H new ATOM 0 HD2 PHE A 22 15.495 -8.341 4.705 1.00 0.00 H new ATOM 0 HE1 PHE A 22 16.087 -9.227 -0.139 1.00 0.00 H new ATOM 0 HE2 PHE A 22 17.762 -8.749 3.787 1.00 0.00 H new ATOM 0 HZ PHE A 22 18.058 -9.192 1.365 1.00 0.00 H new ATOM 282 N ARG A 23 13.942 -5.138 1.987 1.00 0.00 N ATOM 283 CA ARG A 23 14.983 -4.073 2.032 1.00 0.00 C ATOM 284 C ARG A 23 14.370 -2.726 1.621 1.00 0.00 C ATOM 285 O ARG A 23 13.420 -2.264 2.222 1.00 0.00 O ATOM 286 CB ARG A 23 16.048 -4.523 1.031 1.00 0.00 C ATOM 287 CG ARG A 23 15.396 -4.756 -0.334 1.00 0.00 C ATOM 288 CD ARG A 23 15.542 -6.228 -0.727 1.00 0.00 C ATOM 289 NE ARG A 23 16.838 -6.304 -1.453 1.00 0.00 N ATOM 290 CZ ARG A 23 17.230 -7.434 -1.972 1.00 0.00 C ATOM 291 NH1 ARG A 23 16.365 -8.388 -2.184 1.00 0.00 N ATOM 292 NH2 ARG A 23 18.486 -7.611 -2.279 1.00 0.00 N ATOM 0 H ARG A 23 13.460 -5.235 1.093 1.00 0.00 H new ATOM 0 HA ARG A 23 15.403 -3.935 3.028 1.00 0.00 H new ATOM 0 HB2 ARG A 23 16.829 -3.767 0.949 1.00 0.00 H new ATOM 0 HB3 ARG A 23 16.526 -5.439 1.379 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.342 -4.482 -0.296 1.00 0.00 H new ATOM 0 HG3 ARG A 23 15.864 -4.120 -1.085 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.543 -6.873 0.152 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.715 -6.552 -1.359 1.00 0.00 H new ATOM 0 HE ARG A 23 17.420 -5.472 -1.545 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.383 -8.249 -1.944 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.670 -9.272 -2.590 1.00 0.00 H new ATOM 0 HH21 ARG A 23 19.162 -6.865 -2.113 1.00 0.00 H new ATOM 0 HH22 ARG A 23 18.792 -8.495 -2.685 1.00 0.00 H new ATOM 306 N ASN A 24 14.894 -2.091 0.603 1.00 0.00 N ATOM 307 CA ASN A 24 14.324 -0.784 0.169 1.00 0.00 C ATOM 308 C ASN A 24 14.447 -0.633 -1.350 1.00 0.00 C ATOM 309 O ASN A 24 14.591 0.457 -1.863 1.00 0.00 O ATOM 310 CB ASN A 24 15.163 0.274 0.885 1.00 0.00 C ATOM 311 CG ASN A 24 14.681 0.417 2.330 1.00 0.00 C ATOM 312 OD1 ASN A 24 13.647 1.003 2.581 1.00 0.00 O ATOM 313 ND2 ASN A 24 15.392 -0.099 3.297 1.00 0.00 N ATOM 0 H ASN A 24 15.689 -2.422 0.057 1.00 0.00 H new ATOM 0 HA ASN A 24 13.265 -0.694 0.412 1.00 0.00 H new ATOM 0 HB2 ASN A 24 16.216 -0.009 0.868 1.00 0.00 H new ATOM 0 HB3 ASN A 24 15.081 1.230 0.367 1.00 0.00 H new ATOM 0 HD21 ASN A 24 15.079 -0.010 4.264 1.00 0.00 H new ATOM 0 HD22 ASN A 24 16.260 -0.591 3.085 1.00 0.00 H new ATOM 320 N LEU A 25 14.390 -1.722 -2.070 1.00 0.00 N ATOM 321 CA LEU A 25 14.503 -1.644 -3.557 1.00 0.00 C ATOM 322 C LEU A 25 13.690 -0.460 -4.084 1.00 0.00 C ATOM 323 O LEU A 25 14.167 0.340 -4.863 1.00 0.00 O ATOM 324 CB LEU A 25 13.915 -2.961 -4.071 1.00 0.00 C ATOM 325 CG LEU A 25 14.923 -3.649 -4.993 1.00 0.00 C ATOM 326 CD1 LEU A 25 15.325 -2.693 -6.120 1.00 0.00 C ATOM 327 CD2 LEU A 25 16.165 -4.037 -4.189 1.00 0.00 C ATOM 0 H LEU A 25 14.270 -2.662 -1.693 1.00 0.00 H new ATOM 0 HA LEU A 25 15.533 -1.500 -3.885 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.670 -3.613 -3.233 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.986 -2.771 -4.609 1.00 0.00 H new ATOM 0 HG LEU A 25 14.470 -4.543 -5.421 1.00 0.00 H new ATOM 0 HD11 LEU A 25 16.043 -3.185 -6.776 1.00 0.00 H new ATOM 0 HD12 LEU A 25 14.441 -2.415 -6.694 1.00 0.00 H new ATOM 0 HD13 LEU A 25 15.777 -1.798 -5.694 1.00 0.00 H new ATOM 0 HD21 LEU A 25 16.884 -4.527 -4.845 1.00 0.00 H new ATOM 0 HD22 LEU A 25 16.616 -3.142 -3.761 1.00 0.00 H new ATOM 0 HD23 LEU A 25 15.881 -4.719 -3.387 1.00 0.00 H new ATOM 339 N SER A 26 12.460 -0.346 -3.660 1.00 0.00 N ATOM 340 CA SER A 26 11.605 0.781 -4.131 1.00 0.00 C ATOM 341 C SER A 26 10.157 0.548 -3.696 1.00 0.00 C ATOM 342 O SER A 26 9.797 -0.526 -3.257 1.00 0.00 O ATOM 343 CB SER A 26 11.718 0.763 -5.655 1.00 0.00 C ATOM 344 OG SER A 26 12.376 1.946 -6.091 1.00 0.00 O ATOM 0 H SER A 26 12.010 -0.986 -3.006 1.00 0.00 H new ATOM 0 HA SER A 26 11.917 1.740 -3.717 1.00 0.00 H new ATOM 0 HB2 SER A 26 12.274 -0.117 -5.980 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.727 0.698 -6.104 1.00 0.00 H new ATOM 0 HG SER A 26 13.326 1.897 -5.858 1.00 0.00 H new ATOM 350 N LEU A 27 9.325 1.545 -3.809 1.00 0.00 N ATOM 351 CA LEU A 27 7.902 1.373 -3.395 1.00 0.00 C ATOM 352 C LEU A 27 7.120 0.614 -4.469 1.00 0.00 C ATOM 353 O LEU A 27 6.390 1.195 -5.248 1.00 0.00 O ATOM 354 CB LEU A 27 7.357 2.795 -3.238 1.00 0.00 C ATOM 355 CG LEU A 27 8.056 3.487 -2.068 1.00 0.00 C ATOM 356 CD1 LEU A 27 7.339 4.798 -1.747 1.00 0.00 C ATOM 357 CD2 LEU A 27 8.019 2.575 -0.840 1.00 0.00 C ATOM 0 H LEU A 27 9.566 2.469 -4.168 1.00 0.00 H new ATOM 0 HA LEU A 27 7.811 0.797 -2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.518 3.360 -4.156 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.281 2.766 -3.066 1.00 0.00 H new ATOM 0 HG LEU A 27 9.092 3.695 -2.337 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.838 5.291 -0.913 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.364 5.449 -2.621 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.303 4.590 -1.479 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.517 3.068 -0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.983 2.367 -0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.530 1.639 -1.066 1.00 0.00 H new ATOM 369 N VAL A 28 7.262 -0.681 -4.509 1.00 0.00 N ATOM 370 CA VAL A 28 6.524 -1.488 -5.522 1.00 0.00 C ATOM 371 C VAL A 28 5.471 -2.350 -4.816 1.00 0.00 C ATOM 372 O VAL A 28 5.770 -3.398 -4.281 1.00 0.00 O ATOM 373 CB VAL A 28 7.600 -2.349 -6.189 1.00 0.00 C ATOM 374 CG1 VAL A 28 6.966 -3.604 -6.793 1.00 0.00 C ATOM 375 CG2 VAL A 28 8.276 -1.539 -7.296 1.00 0.00 C ATOM 0 H VAL A 28 7.860 -1.218 -3.881 1.00 0.00 H new ATOM 0 HA VAL A 28 5.992 -0.881 -6.255 1.00 0.00 H new ATOM 0 HB VAL A 28 8.337 -2.646 -5.443 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.739 -4.211 -7.265 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.482 -4.182 -6.006 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.225 -3.315 -7.539 1.00 0.00 H new ATOM 0 HG21 VAL A 28 9.044 -2.147 -7.775 1.00 0.00 H new ATOM 0 HG22 VAL A 28 7.533 -1.244 -8.036 1.00 0.00 H new ATOM 0 HG23 VAL A 28 8.734 -0.648 -6.867 1.00 0.00 H new ATOM 385 N TRP A 29 4.244 -1.904 -4.793 1.00 0.00 N ATOM 386 CA TRP A 29 3.182 -2.685 -4.102 1.00 0.00 C ATOM 387 C TRP A 29 1.801 -2.319 -4.650 1.00 0.00 C ATOM 388 O TRP A 29 1.672 -1.870 -5.771 1.00 0.00 O ATOM 389 CB TRP A 29 3.306 -2.293 -2.629 1.00 0.00 C ATOM 390 CG TRP A 29 3.280 -0.799 -2.474 1.00 0.00 C ATOM 391 CD1 TRP A 29 4.151 0.070 -3.045 1.00 0.00 C ATOM 392 CD2 TRP A 29 2.361 0.012 -1.684 1.00 0.00 C ATOM 393 NE1 TRP A 29 3.815 1.356 -2.665 1.00 0.00 N ATOM 394 CE2 TRP A 29 2.720 1.372 -1.825 1.00 0.00 C ATOM 395 CE3 TRP A 29 1.258 -0.300 -0.867 1.00 0.00 C ATOM 396 CZ2 TRP A 29 2.012 2.388 -1.180 1.00 0.00 C ATOM 397 CZ3 TRP A 29 0.545 0.719 -0.217 1.00 0.00 C ATOM 398 CH2 TRP A 29 0.921 2.059 -0.373 1.00 0.00 C ATOM 0 H TRP A 29 3.933 -1.033 -5.223 1.00 0.00 H new ATOM 0 HA TRP A 29 3.296 -3.759 -4.250 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.490 -2.737 -2.059 1.00 0.00 H new ATOM 0 HB3 TRP A 29 4.234 -2.690 -2.219 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.973 -0.199 -3.691 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.315 2.191 -2.968 1.00 0.00 H new ATOM 0 HE3 TRP A 29 0.959 -1.330 -0.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 2.306 3.420 -1.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -0.299 0.468 0.408 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.367 2.838 0.131 1.00 0.00 H new ATOM 409 N GLY A 30 0.764 -2.509 -3.875 1.00 0.00 N ATOM 410 CA GLY A 30 -0.596 -2.169 -4.386 1.00 0.00 C ATOM 411 C GLY A 30 -1.654 -2.411 -3.306 1.00 0.00 C ATOM 412 O GLY A 30 -1.383 -2.332 -2.125 1.00 0.00 O ATOM 0 H GLY A 30 0.799 -2.879 -2.925 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.622 -1.126 -4.701 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.821 -2.773 -5.265 1.00 0.00 H new ATOM 416 N CYS A 31 -2.866 -2.693 -3.713 1.00 0.00 N ATOM 417 CA CYS A 31 -3.960 -2.929 -2.726 1.00 0.00 C ATOM 418 C CYS A 31 -3.954 -4.377 -2.230 1.00 0.00 C ATOM 419 O CYS A 31 -3.172 -5.197 -2.669 1.00 0.00 O ATOM 420 CB CYS A 31 -5.250 -2.639 -3.491 1.00 0.00 C ATOM 421 SG CYS A 31 -6.463 -1.905 -2.367 1.00 0.00 S ATOM 0 H CYS A 31 -3.145 -2.770 -4.691 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.847 -2.299 -1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.049 -1.961 -4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.646 -3.559 -3.920 1.00 0.00 H new ATOM 426 N SER A 32 -4.828 -4.689 -1.312 1.00 0.00 N ATOM 427 CA SER A 32 -4.900 -6.077 -0.769 1.00 0.00 C ATOM 428 C SER A 32 -6.158 -6.232 0.092 1.00 0.00 C ATOM 429 O SER A 32 -6.547 -5.315 0.782 1.00 0.00 O ATOM 430 CB SER A 32 -3.644 -6.232 0.087 1.00 0.00 C ATOM 431 OG SER A 32 -3.725 -5.351 1.200 1.00 0.00 O ATOM 0 H SER A 32 -5.501 -4.036 -0.911 1.00 0.00 H new ATOM 0 HA SER A 32 -4.951 -6.831 -1.555 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.548 -7.262 0.430 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.756 -6.009 -0.505 1.00 0.00 H new ATOM 0 HG SER A 32 -3.007 -5.558 1.834 1.00 0.00 H new ATOM 437 N PRO A 33 -6.755 -7.389 0.019 1.00 0.00 N ATOM 438 CA PRO A 33 -7.986 -7.654 0.804 1.00 0.00 C ATOM 439 C PRO A 33 -7.659 -7.778 2.294 1.00 0.00 C ATOM 440 O PRO A 33 -6.807 -8.549 2.690 1.00 0.00 O ATOM 441 CB PRO A 33 -8.483 -8.984 0.248 1.00 0.00 C ATOM 442 CG PRO A 33 -7.265 -9.648 -0.306 1.00 0.00 C ATOM 443 CD PRO A 33 -6.349 -8.549 -0.782 1.00 0.00 C ATOM 0 HA PRO A 33 -8.724 -6.856 0.722 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.944 -9.591 1.028 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.236 -8.832 -0.525 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.776 -10.256 0.455 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -7.528 -10.315 -1.127 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.301 -8.802 -0.619 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.469 -8.361 -1.849 1.00 0.00 H new ATOM 451 N VAL A 34 -8.333 -7.029 3.122 1.00 0.00 N ATOM 452 CA VAL A 34 -8.069 -7.111 4.586 1.00 0.00 C ATOM 453 C VAL A 34 -8.544 -8.463 5.122 1.00 0.00 C ATOM 454 O VAL A 34 -8.251 -8.837 6.240 1.00 0.00 O ATOM 455 CB VAL A 34 -8.884 -5.968 5.197 1.00 0.00 C ATOM 456 CG1 VAL A 34 -10.375 -6.241 4.999 1.00 0.00 C ATOM 457 CG2 VAL A 34 -8.581 -5.866 6.693 1.00 0.00 C ATOM 0 H VAL A 34 -9.056 -6.363 2.848 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.010 -7.026 4.828 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.617 -5.032 4.707 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.955 -5.427 5.434 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -10.593 -6.313 3.934 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -10.641 -7.178 5.488 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.162 -5.052 7.127 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -8.847 -6.803 7.183 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.518 -5.670 6.836 1.00 0.00 H new ATOM 467 N GLU A 35 -9.277 -9.195 4.321 1.00 0.00 N ATOM 468 CA GLU A 35 -9.785 -10.529 4.759 1.00 0.00 C ATOM 469 C GLU A 35 -10.175 -10.497 6.240 1.00 0.00 C ATOM 470 O GLU A 35 -10.177 -11.553 6.853 1.00 0.00 O ATOM 471 CB GLU A 35 -8.624 -11.500 4.514 1.00 0.00 C ATOM 472 CG GLU A 35 -7.584 -11.373 5.631 1.00 0.00 C ATOM 473 CD GLU A 35 -6.572 -12.515 5.517 1.00 0.00 C ATOM 474 OE1 GLU A 35 -6.723 -13.327 4.619 1.00 0.00 O ATOM 475 OE2 GLU A 35 -5.663 -12.559 6.330 1.00 0.00 O ATOM 476 OXT GLU A 35 -10.463 -9.420 6.734 1.00 0.00 O ATOM 0 H GLU A 35 -9.547 -8.923 3.376 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.680 -10.827 4.213 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.999 -12.523 4.470 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.161 -11.289 3.550 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.074 -10.412 5.560 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.074 -11.403 6.604 1.00 0.00 H new TER 483 GLU A 35