USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 274 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 ALA N :NH3+ 167:sc= -0.0506 (180deg=-0.244) USER MOD Single : X 2 THR OG1 : rot -40:sc= -3.68! USER MOD Single : X 7 SER OG : rot 180:sc= -0.203 USER MOD Single : X 13 SER OG : rot 180:sc= 0.00301 USER MOD Single : X 14 SER OG : rot 180:sc= 0 USER MOD Single : X 19 HIS : no HD1:sc= -0.0332 X(o=-0.033,f=-0.48) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 31 ASN : amide:sc= -2.15! C(o=-2.2!,f=-14!) USER MOD Single : X 32 SER OG : rot 180:sc= 0 USER MOD Single : X 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 40 ASN : amide:sc= -0.154 K(o=-0.15,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 0.696 0.688 -8.063 1.00 0.00 N ATOM 2 CA ALA X 1 -0.778 0.811 -8.159 1.00 0.00 C ATOM 3 C ALA X 1 -1.377 1.244 -6.824 1.00 0.00 C ATOM 4 O ALA X 1 -2.513 0.889 -6.489 1.00 0.00 O ATOM 5 CB ALA X 1 -1.387 -0.510 -8.612 1.00 0.00 C ATOM 0 H1 ALA X 1 1.058 0.188 -8.900 1.00 0.00 H new ATOM 0 H2 ALA X 1 1.121 1.636 -8.015 1.00 0.00 H new ATOM 0 H3 ALA X 1 0.945 0.154 -7.206 1.00 0.00 H new ATOM 0 HA ALA X 1 -1.011 1.578 -8.898 1.00 0.00 H new ATOM 0 HB1 ALA X 1 -2.470 -0.407 -8.679 1.00 0.00 H new ATOM 0 HB2 ALA X 1 -0.987 -0.779 -9.590 1.00 0.00 H new ATOM 0 HB3 ALA X 1 -1.140 -1.290 -7.892 1.00 0.00 H new ATOM 13 N THR X 2 -0.612 2.020 -6.068 1.00 0.00 N ATOM 14 CA THR X 2 -1.053 2.520 -4.781 1.00 0.00 C ATOM 15 C THR X 2 -2.036 3.669 -4.967 1.00 0.00 C ATOM 16 O THR X 2 -1.863 4.497 -5.860 1.00 0.00 O ATOM 17 CB THR X 2 0.148 3.025 -3.961 1.00 0.00 C ATOM 18 OG1 THR X 2 1.273 2.172 -4.182 1.00 0.00 O ATOM 19 CG2 THR X 2 -0.178 3.062 -2.475 1.00 0.00 C ATOM 0 H THR X 2 0.327 2.317 -6.332 1.00 0.00 H new ATOM 0 HA THR X 2 -1.541 1.702 -4.251 1.00 0.00 H new ATOM 0 HB THR X 2 0.381 4.039 -4.286 1.00 0.00 H new ATOM 0 HG1 THR X 2 0.975 1.239 -4.214 1.00 0.00 H new ATOM 0 HG21 THR X 2 0.689 3.423 -1.921 1.00 0.00 H new ATOM 0 HG22 THR X 2 -1.022 3.731 -2.304 1.00 0.00 H new ATOM 0 HG23 THR X 2 -0.435 2.059 -2.134 1.00 0.00 H new ATOM 27 N CYS X 3 -3.051 3.724 -4.119 1.00 0.00 N ATOM 28 CA CYS X 3 -4.036 4.790 -4.187 1.00 0.00 C ATOM 29 C CYS X 3 -3.344 6.118 -3.921 1.00 0.00 C ATOM 30 O CYS X 3 -2.805 6.336 -2.834 1.00 0.00 O ATOM 31 CB CYS X 3 -5.152 4.570 -3.162 1.00 0.00 C ATOM 32 SG CYS X 3 -6.329 3.230 -3.563 1.00 0.00 S ATOM 0 H CYS X 3 -3.214 3.044 -3.377 1.00 0.00 H new ATOM 0 HA CYS X 3 -4.486 4.795 -5.180 1.00 0.00 H new ATOM 0 HB2 CYS X 3 -4.697 4.354 -2.195 1.00 0.00 H new ATOM 0 HB3 CYS X 3 -5.710 5.500 -3.052 1.00 0.00 H new ATOM 37 N ASP X 4 -3.337 6.985 -4.918 1.00 0.00 N ATOM 38 CA ASP X 4 -2.687 8.277 -4.793 1.00 0.00 C ATOM 39 C ASP X 4 -3.400 9.155 -3.784 1.00 0.00 C ATOM 40 O ASP X 4 -4.623 9.309 -3.826 1.00 0.00 O ATOM 41 CB ASP X 4 -2.609 8.987 -6.145 1.00 0.00 C ATOM 42 CG ASP X 4 -1.586 8.364 -7.073 1.00 0.00 C ATOM 43 OD1 ASP X 4 -0.385 8.343 -6.717 1.00 0.00 O ATOM 44 OD2 ASP X 4 -1.976 7.890 -8.160 1.00 0.00 O ATOM 0 H ASP X 4 -3.775 6.817 -5.824 1.00 0.00 H new ATOM 0 HA ASP X 4 -1.673 8.097 -4.437 1.00 0.00 H new ATOM 0 HB2 ASP X 4 -3.589 8.962 -6.621 1.00 0.00 H new ATOM 0 HB3 ASP X 4 -2.359 10.036 -5.986 1.00 0.00 H new ATOM 49 N LEU X 5 -2.625 9.726 -2.879 1.00 0.00 N ATOM 50 CA LEU X 5 -3.160 10.604 -1.852 1.00 0.00 C ATOM 51 C LEU X 5 -3.063 12.050 -2.313 1.00 0.00 C ATOM 52 O LEU X 5 -3.923 12.877 -2.004 1.00 0.00 O ATOM 53 CB LEU X 5 -2.430 10.413 -0.513 1.00 0.00 C ATOM 54 CG LEU X 5 -0.906 10.582 -0.545 1.00 0.00 C ATOM 55 CD1 LEU X 5 -0.402 11.047 0.810 1.00 0.00 C ATOM 56 CD2 LEU X 5 -0.226 9.275 -0.929 1.00 0.00 C ATOM 0 H LEU X 5 -1.614 9.596 -2.834 1.00 0.00 H new ATOM 0 HA LEU X 5 -4.207 10.347 -1.692 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -2.839 11.124 0.205 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -2.657 9.415 -0.138 1.00 0.00 H new ATOM 0 HG LEU X 5 -0.662 11.334 -1.295 1.00 0.00 H new ATOM 0 HD11 LEU X 5 0.681 11.163 0.775 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -0.862 12.003 1.061 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -0.663 10.309 1.568 1.00 0.00 H new ATOM 0 HD21 LEU X 5 0.854 9.418 -0.945 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -0.479 8.505 -0.200 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -0.566 8.965 -1.917 1.00 0.00 H new ATOM 68 N ALA X 6 -2.012 12.338 -3.073 1.00 0.00 N ATOM 69 CA ALA X 6 -1.779 13.673 -3.607 1.00 0.00 C ATOM 70 C ALA X 6 -0.723 13.620 -4.702 1.00 0.00 C ATOM 71 O ALA X 6 -0.922 14.144 -5.798 1.00 0.00 O ATOM 72 CB ALA X 6 -1.351 14.631 -2.503 1.00 0.00 C ATOM 0 H ALA X 6 -1.301 11.655 -3.335 1.00 0.00 H new ATOM 0 HA ALA X 6 -2.712 14.042 -4.033 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -1.183 15.621 -2.926 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -2.134 14.687 -1.747 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -0.430 14.271 -2.045 1.00 0.00 H new ATOM 78 N SER X 7 0.401 12.978 -4.401 1.00 0.00 N ATOM 79 CA SER X 7 1.496 12.848 -5.357 1.00 0.00 C ATOM 80 C SER X 7 2.378 11.649 -5.007 1.00 0.00 C ATOM 81 O SER X 7 2.752 10.864 -5.878 1.00 0.00 O ATOM 82 CB SER X 7 2.342 14.126 -5.379 1.00 0.00 C ATOM 83 OG SER X 7 1.553 15.259 -5.711 1.00 0.00 O ATOM 0 H SER X 7 0.578 12.538 -3.498 1.00 0.00 H new ATOM 0 HA SER X 7 1.066 12.690 -6.346 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.805 14.275 -4.404 1.00 0.00 H new ATOM 0 HB3 SER X 7 3.150 14.018 -6.102 1.00 0.00 H new ATOM 0 HG SER X 7 2.117 16.060 -5.716 1.00 0.00 H new ATOM 89 N GLY X 8 2.706 11.512 -3.730 1.00 0.00 N ATOM 90 CA GLY X 8 3.538 10.412 -3.291 1.00 0.00 C ATOM 91 C GLY X 8 3.807 10.456 -1.803 1.00 0.00 C ATOM 92 O GLY X 8 3.845 11.535 -1.208 1.00 0.00 O ATOM 0 H GLY X 8 2.409 12.146 -2.988 1.00 0.00 H new ATOM 0 HA2 GLY X 8 3.053 9.469 -3.543 1.00 0.00 H new ATOM 0 HA3 GLY X 8 4.485 10.437 -3.830 1.00 0.00 H new ATOM 96 N PHE X 9 3.987 9.291 -1.199 1.00 0.00 N ATOM 97 CA PHE X 9 4.250 9.193 0.227 1.00 0.00 C ATOM 98 C PHE X 9 4.832 7.819 0.531 1.00 0.00 C ATOM 99 O PHE X 9 4.397 7.120 1.449 1.00 0.00 O ATOM 100 CB PHE X 9 2.959 9.428 1.026 1.00 0.00 C ATOM 101 CG PHE X 9 3.171 9.572 2.508 1.00 0.00 C ATOM 102 CD1 PHE X 9 4.207 10.346 3.004 1.00 0.00 C ATOM 103 CD2 PHE X 9 2.334 8.929 3.405 1.00 0.00 C ATOM 104 CE1 PHE X 9 4.405 10.476 4.364 1.00 0.00 C ATOM 105 CE2 PHE X 9 2.527 9.055 4.766 1.00 0.00 C ATOM 106 CZ PHE X 9 3.565 9.829 5.246 1.00 0.00 C ATOM 0 H PHE X 9 3.955 8.393 -1.681 1.00 0.00 H new ATOM 0 HA PHE X 9 4.968 9.959 0.521 1.00 0.00 H new ATOM 0 HB2 PHE X 9 2.471 10.327 0.651 1.00 0.00 H new ATOM 0 HB3 PHE X 9 2.277 8.597 0.847 1.00 0.00 H new ATOM 0 HD1 PHE X 9 4.868 10.854 2.318 1.00 0.00 H new ATOM 0 HD2 PHE X 9 1.521 8.322 3.035 1.00 0.00 H new ATOM 0 HE1 PHE X 9 5.216 11.083 4.737 1.00 0.00 H new ATOM 0 HE2 PHE X 9 1.867 8.549 5.455 1.00 0.00 H new ATOM 0 HZ PHE X 9 3.719 9.928 6.310 1.00 0.00 H new ATOM 116 N GLY X 10 5.811 7.429 -0.267 1.00 0.00 N ATOM 117 CA GLY X 10 6.435 6.148 -0.097 1.00 0.00 C ATOM 118 C GLY X 10 7.314 5.793 -1.266 1.00 0.00 C ATOM 119 O GLY X 10 7.167 6.340 -2.361 1.00 0.00 O ATOM 0 H GLY X 10 6.184 7.987 -1.035 1.00 0.00 H new ATOM 0 HA2 GLY X 10 7.030 6.152 0.816 1.00 0.00 H new ATOM 0 HA3 GLY X 10 5.668 5.384 0.026 1.00 0.00 H new ATOM 123 N VAL X 11 8.219 4.876 -1.020 1.00 0.00 N ATOM 124 CA VAL X 11 9.152 4.395 -2.027 1.00 0.00 C ATOM 125 C VAL X 11 8.404 3.686 -3.158 1.00 0.00 C ATOM 126 O VAL X 11 8.793 3.764 -4.323 1.00 0.00 O ATOM 127 CB VAL X 11 10.175 3.427 -1.399 1.00 0.00 C ATOM 128 CG1 VAL X 11 11.125 2.868 -2.449 1.00 0.00 C ATOM 129 CG2 VAL X 11 10.954 4.121 -0.293 1.00 0.00 C ATOM 0 H VAL X 11 8.335 4.434 -0.108 1.00 0.00 H new ATOM 0 HA VAL X 11 9.681 5.256 -2.435 1.00 0.00 H new ATOM 0 HB VAL X 11 9.624 2.591 -0.968 1.00 0.00 H new ATOM 0 HG11 VAL X 11 11.834 2.189 -1.974 1.00 0.00 H new ATOM 0 HG12 VAL X 11 10.555 2.327 -3.204 1.00 0.00 H new ATOM 0 HG13 VAL X 11 11.668 3.687 -2.921 1.00 0.00 H new ATOM 0 HG21 VAL X 11 11.671 3.424 0.139 1.00 0.00 H new ATOM 0 HG22 VAL X 11 11.485 4.979 -0.705 1.00 0.00 H new ATOM 0 HG23 VAL X 11 10.265 4.459 0.481 1.00 0.00 H new ATOM 139 N GLY X 12 7.328 3.000 -2.803 1.00 0.00 N ATOM 140 CA GLY X 12 6.541 2.291 -3.786 1.00 0.00 C ATOM 141 C GLY X 12 5.107 2.109 -3.343 1.00 0.00 C ATOM 142 O GLY X 12 4.404 3.086 -3.083 1.00 0.00 O ATOM 0 H GLY X 12 6.986 2.923 -1.845 1.00 0.00 H new ATOM 0 HA2 GLY X 12 6.562 2.837 -4.729 1.00 0.00 H new ATOM 0 HA3 GLY X 12 6.989 1.315 -3.973 1.00 0.00 H new ATOM 146 N SER X 13 4.670 0.861 -3.257 1.00 0.00 N ATOM 147 CA SER X 13 3.308 0.557 -2.843 1.00 0.00 C ATOM 148 C SER X 13 3.185 0.526 -1.320 1.00 0.00 C ATOM 149 O SER X 13 2.100 0.297 -0.778 1.00 0.00 O ATOM 150 CB SER X 13 2.863 -0.775 -3.444 1.00 0.00 C ATOM 151 OG SER X 13 3.809 -1.797 -3.171 1.00 0.00 O ATOM 0 H SER X 13 5.240 0.042 -3.469 1.00 0.00 H new ATOM 0 HA SER X 13 2.655 1.348 -3.212 1.00 0.00 H new ATOM 0 HB2 SER X 13 1.892 -1.055 -3.037 1.00 0.00 H new ATOM 0 HB3 SER X 13 2.738 -0.668 -4.522 1.00 0.00 H new ATOM 0 HG SER X 13 3.502 -2.641 -3.564 1.00 0.00 H new ATOM 157 N SER X 14 4.308 0.758 -0.642 1.00 0.00 N ATOM 158 CA SER X 14 4.358 0.767 0.816 1.00 0.00 C ATOM 159 C SER X 14 4.001 -0.606 1.383 1.00 0.00 C ATOM 160 O SER X 14 3.252 -0.715 2.358 1.00 0.00 O ATOM 161 CB SER X 14 3.433 1.855 1.375 1.00 0.00 C ATOM 162 OG SER X 14 3.797 3.137 0.872 1.00 0.00 O ATOM 0 H SER X 14 5.206 0.944 -1.088 1.00 0.00 H new ATOM 0 HA SER X 14 5.378 0.996 1.125 1.00 0.00 H new ATOM 0 HB2 SER X 14 2.400 1.634 1.106 1.00 0.00 H new ATOM 0 HB3 SER X 14 3.485 1.859 2.464 1.00 0.00 H new ATOM 0 HG SER X 14 3.193 3.816 1.240 1.00 0.00 H new ATOM 168 N LEU X 15 4.559 -1.646 0.760 1.00 0.00 N ATOM 169 CA LEU X 15 4.332 -3.029 1.175 1.00 0.00 C ATOM 170 C LEU X 15 2.855 -3.398 1.081 1.00 0.00 C ATOM 171 O LEU X 15 2.291 -3.993 1.998 1.00 0.00 O ATOM 172 CB LEU X 15 4.852 -3.259 2.598 1.00 0.00 C ATOM 173 CG LEU X 15 6.366 -3.123 2.775 1.00 0.00 C ATOM 174 CD1 LEU X 15 6.747 -3.282 4.238 1.00 0.00 C ATOM 175 CD2 LEU X 15 7.095 -4.152 1.922 1.00 0.00 C ATOM 0 H LEU X 15 5.179 -1.552 -0.044 1.00 0.00 H new ATOM 0 HA LEU X 15 4.885 -3.676 0.494 1.00 0.00 H new ATOM 0 HB2 LEU X 15 4.360 -2.551 3.265 1.00 0.00 H new ATOM 0 HB3 LEU X 15 4.554 -4.257 2.918 1.00 0.00 H new ATOM 0 HG LEU X 15 6.664 -2.127 2.447 1.00 0.00 H new ATOM 0 HD11 LEU X 15 7.827 -3.182 4.346 1.00 0.00 H new ATOM 0 HD12 LEU X 15 6.251 -2.512 4.829 1.00 0.00 H new ATOM 0 HD13 LEU X 15 6.436 -4.266 4.590 1.00 0.00 H new ATOM 0 HD21 LEU X 15 8.171 -4.042 2.059 1.00 0.00 H new ATOM 0 HD22 LEU X 15 6.791 -5.155 2.223 1.00 0.00 H new ATOM 0 HD23 LEU X 15 6.845 -3.997 0.872 1.00 0.00 H new ATOM 187 N CYS X 16 2.236 -3.041 -0.036 1.00 0.00 N ATOM 188 CA CYS X 16 0.824 -3.326 -0.263 1.00 0.00 C ATOM 189 C CYS X 16 0.604 -4.815 -0.549 1.00 0.00 C ATOM 190 O CYS X 16 -0.486 -5.343 -0.344 1.00 0.00 O ATOM 191 CB CYS X 16 0.294 -2.472 -1.420 1.00 0.00 C ATOM 192 SG CYS X 16 -1.523 -2.465 -1.612 1.00 0.00 S ATOM 0 H CYS X 16 2.693 -2.550 -0.805 1.00 0.00 H new ATOM 0 HA CYS X 16 0.272 -3.073 0.642 1.00 0.00 H new ATOM 0 HB2 CYS X 16 0.632 -1.446 -1.278 1.00 0.00 H new ATOM 0 HB3 CYS X 16 0.740 -2.829 -2.348 1.00 0.00 H new ATOM 197 N ALA X 17 1.637 -5.491 -1.034 1.00 0.00 N ATOM 198 CA ALA X 17 1.524 -6.907 -1.348 1.00 0.00 C ATOM 199 C ALA X 17 2.606 -7.732 -0.656 1.00 0.00 C ATOM 200 O ALA X 17 2.323 -8.790 -0.100 1.00 0.00 O ATOM 201 CB ALA X 17 1.583 -7.116 -2.851 1.00 0.00 C ATOM 0 H ALA X 17 2.555 -5.085 -1.217 1.00 0.00 H new ATOM 0 HA ALA X 17 0.560 -7.252 -0.974 1.00 0.00 H new ATOM 0 HB1 ALA X 17 1.497 -8.179 -3.074 1.00 0.00 H new ATOM 0 HB2 ALA X 17 0.762 -6.579 -3.326 1.00 0.00 H new ATOM 0 HB3 ALA X 17 2.532 -6.740 -3.234 1.00 0.00 H new ATOM 207 N ALA X 18 3.844 -7.248 -0.702 1.00 0.00 N ATOM 208 CA ALA X 18 4.971 -7.953 -0.094 1.00 0.00 C ATOM 209 C ALA X 18 4.767 -8.182 1.402 1.00 0.00 C ATOM 210 O ALA X 18 5.083 -9.253 1.919 1.00 0.00 O ATOM 211 CB ALA X 18 6.266 -7.195 -0.345 1.00 0.00 C ATOM 0 H ALA X 18 4.094 -6.369 -1.155 1.00 0.00 H new ATOM 0 HA ALA X 18 5.034 -8.934 -0.565 1.00 0.00 H new ATOM 0 HB1 ALA X 18 7.097 -7.732 0.114 1.00 0.00 H new ATOM 0 HB2 ALA X 18 6.436 -7.111 -1.418 1.00 0.00 H new ATOM 0 HB3 ALA X 18 6.194 -6.198 0.090 1.00 0.00 H new ATOM 217 N HIS X 19 4.225 -7.186 2.095 1.00 0.00 N ATOM 218 CA HIS X 19 3.972 -7.315 3.529 1.00 0.00 C ATOM 219 C HIS X 19 2.938 -8.408 3.757 1.00 0.00 C ATOM 220 O HIS X 19 3.024 -9.179 4.711 1.00 0.00 O ATOM 221 CB HIS X 19 3.483 -5.985 4.112 1.00 0.00 C ATOM 222 CG HIS X 19 3.447 -5.939 5.614 1.00 0.00 C ATOM 223 ND1 HIS X 19 2.543 -6.645 6.379 1.00 0.00 N ATOM 224 CD2 HIS X 19 4.224 -5.260 6.491 1.00 0.00 C ATOM 225 CE1 HIS X 19 2.763 -6.400 7.656 1.00 0.00 C ATOM 226 NE2 HIS X 19 3.779 -5.562 7.752 1.00 0.00 N ATOM 0 H HIS X 19 3.954 -6.288 1.694 1.00 0.00 H new ATOM 0 HA HIS X 19 4.900 -7.582 4.035 1.00 0.00 H new ATOM 0 HB2 HIS X 19 4.130 -5.185 3.752 1.00 0.00 H new ATOM 0 HB3 HIS X 19 2.482 -5.782 3.731 1.00 0.00 H new ATOM 0 HD2 HIS X 19 5.043 -4.602 6.243 1.00 0.00 H new ATOM 0 HE1 HIS X 19 2.206 -6.815 8.483 1.00 0.00 H new ATOM 0 HE2 HIS X 19 4.169 -5.199 8.622 1.00 0.00 H new ATOM 235 N CYS X 20 1.973 -8.468 2.853 1.00 0.00 N ATOM 236 CA CYS X 20 0.919 -9.461 2.913 1.00 0.00 C ATOM 237 C CYS X 20 1.488 -10.860 2.721 1.00 0.00 C ATOM 238 O CYS X 20 0.996 -11.818 3.308 1.00 0.00 O ATOM 239 CB CYS X 20 -0.135 -9.165 1.851 1.00 0.00 C ATOM 240 SG CYS X 20 -0.783 -7.464 1.923 1.00 0.00 S ATOM 0 H CYS X 20 1.901 -7.830 2.060 1.00 0.00 H new ATOM 0 HA CYS X 20 0.452 -9.416 3.897 1.00 0.00 H new ATOM 0 HB2 CYS X 20 0.295 -9.340 0.865 1.00 0.00 H new ATOM 0 HB3 CYS X 20 -0.962 -9.865 1.966 1.00 0.00 H new ATOM 245 N ILE X 21 2.535 -10.969 1.901 1.00 0.00 N ATOM 246 CA ILE X 21 3.184 -12.253 1.636 1.00 0.00 C ATOM 247 C ILE X 21 3.602 -12.916 2.945 1.00 0.00 C ATOM 248 O ILE X 21 3.360 -14.105 3.161 1.00 0.00 O ATOM 249 CB ILE X 21 4.429 -12.088 0.733 1.00 0.00 C ATOM 250 CG1 ILE X 21 4.060 -11.400 -0.584 1.00 0.00 C ATOM 251 CG2 ILE X 21 5.084 -13.438 0.461 1.00 0.00 C ATOM 252 CD1 ILE X 21 2.985 -12.110 -1.372 1.00 0.00 C ATOM 0 H ILE X 21 2.952 -10.180 1.408 1.00 0.00 H new ATOM 0 HA ILE X 21 2.459 -12.880 1.117 1.00 0.00 H new ATOM 0 HB ILE X 21 5.145 -11.458 1.261 1.00 0.00 H new ATOM 0 HG12 ILE X 21 3.727 -10.384 -0.370 1.00 0.00 H new ATOM 0 HG13 ILE X 21 4.954 -11.319 -1.202 1.00 0.00 H new ATOM 0 HG21 ILE X 21 5.957 -13.297 -0.176 1.00 0.00 H new ATOM 0 HG22 ILE X 21 5.392 -13.890 1.404 1.00 0.00 H new ATOM 0 HG23 ILE X 21 4.372 -14.094 -0.040 1.00 0.00 H new ATOM 0 HD11 ILE X 21 2.783 -11.558 -2.290 1.00 0.00 H new ATOM 0 HD12 ILE X 21 3.321 -13.117 -1.620 1.00 0.00 H new ATOM 0 HD13 ILE X 21 2.075 -12.168 -0.775 1.00 0.00 H new ATOM 264 N ALA X 22 4.206 -12.127 3.825 1.00 0.00 N ATOM 265 CA ALA X 22 4.642 -12.616 5.124 1.00 0.00 C ATOM 266 C ALA X 22 3.437 -12.965 5.993 1.00 0.00 C ATOM 267 O ALA X 22 3.496 -13.861 6.833 1.00 0.00 O ATOM 268 CB ALA X 22 5.514 -11.579 5.815 1.00 0.00 C ATOM 0 H ALA X 22 4.405 -11.140 3.660 1.00 0.00 H new ATOM 0 HA ALA X 22 5.233 -13.520 4.974 1.00 0.00 H new ATOM 0 HB1 ALA X 22 5.832 -11.960 6.786 1.00 0.00 H new ATOM 0 HB2 ALA X 22 6.391 -11.373 5.201 1.00 0.00 H new ATOM 0 HB3 ALA X 22 4.945 -10.660 5.955 1.00 0.00 H new ATOM 274 N ARG X 23 2.346 -12.243 5.778 1.00 0.00 N ATOM 275 CA ARG X 23 1.112 -12.455 6.525 1.00 0.00 C ATOM 276 C ARG X 23 0.296 -13.604 5.920 1.00 0.00 C ATOM 277 O ARG X 23 -0.817 -13.890 6.361 1.00 0.00 O ATOM 278 CB ARG X 23 0.301 -11.153 6.544 1.00 0.00 C ATOM 279 CG ARG X 23 -0.860 -11.157 7.524 1.00 0.00 C ATOM 280 CD ARG X 23 -0.437 -11.697 8.878 1.00 0.00 C ATOM 281 NE ARG X 23 -1.491 -11.565 9.876 1.00 0.00 N ATOM 282 CZ ARG X 23 -1.491 -12.199 11.042 1.00 0.00 C ATOM 283 NH1 ARG X 23 -0.555 -13.103 11.309 1.00 0.00 N ATOM 284 NH2 ARG X 23 -2.450 -11.957 11.924 1.00 0.00 N ATOM 0 H ARG X 23 2.290 -11.497 5.085 1.00 0.00 H new ATOM 0 HA ARG X 23 1.357 -12.736 7.549 1.00 0.00 H new ATOM 0 HB2 ARG X 23 0.967 -10.327 6.791 1.00 0.00 H new ATOM 0 HB3 ARG X 23 -0.084 -10.963 5.542 1.00 0.00 H new ATOM 0 HG2 ARG X 23 -1.246 -10.144 7.638 1.00 0.00 H new ATOM 0 HG3 ARG X 23 -1.673 -11.764 7.126 1.00 0.00 H new ATOM 0 HD2 ARG X 23 -0.162 -12.747 8.779 1.00 0.00 H new ATOM 0 HD3 ARG X 23 0.452 -11.165 9.218 1.00 0.00 H new ATOM 0 HE ARG X 23 -2.276 -10.948 9.666 1.00 0.00 H new ATOM 0 HH11 ARG X 23 0.165 -13.311 10.617 1.00 0.00 H new ATOM 0 HH12 ARG X 23 -0.557 -13.589 12.206 1.00 0.00 H new ATOM 0 HH21 ARG X 23 -3.186 -11.285 11.706 1.00 0.00 H new ATOM 0 HH22 ARG X 23 -2.452 -12.443 12.821 1.00 0.00 H new ATOM 298 N ARG X 24 0.876 -14.260 4.913 1.00 0.00 N ATOM 299 CA ARG X 24 0.251 -15.391 4.220 1.00 0.00 C ATOM 300 C ARG X 24 -0.891 -14.943 3.306 1.00 0.00 C ATOM 301 O ARG X 24 -1.924 -15.605 3.208 1.00 0.00 O ATOM 302 CB ARG X 24 -0.234 -16.459 5.208 1.00 0.00 C ATOM 303 CG ARG X 24 0.891 -17.136 5.976 1.00 0.00 C ATOM 304 CD ARG X 24 1.782 -17.951 5.054 1.00 0.00 C ATOM 305 NE ARG X 24 2.906 -18.556 5.768 1.00 0.00 N ATOM 306 CZ ARG X 24 3.813 -19.341 5.192 1.00 0.00 C ATOM 307 NH1 ARG X 24 3.701 -19.660 3.909 1.00 0.00 N ATOM 308 NH2 ARG X 24 4.827 -19.820 5.900 1.00 0.00 N ATOM 0 H ARG X 24 1.799 -14.020 4.552 1.00 0.00 H new ATOM 0 HA ARG X 24 1.022 -15.836 3.591 1.00 0.00 H new ATOM 0 HB2 ARG X 24 -0.922 -15.999 5.918 1.00 0.00 H new ATOM 0 HB3 ARG X 24 -0.798 -17.216 4.663 1.00 0.00 H new ATOM 0 HG2 ARG X 24 1.489 -16.382 6.488 1.00 0.00 H new ATOM 0 HG3 ARG X 24 0.470 -17.785 6.744 1.00 0.00 H new ATOM 0 HD2 ARG X 24 1.191 -18.734 4.579 1.00 0.00 H new ATOM 0 HD3 ARG X 24 2.161 -17.310 4.258 1.00 0.00 H new ATOM 0 HE ARG X 24 3.000 -18.365 6.766 1.00 0.00 H new ATOM 0 HH11 ARG X 24 2.918 -19.303 3.361 1.00 0.00 H new ATOM 0 HH12 ARG X 24 4.398 -20.262 3.470 1.00 0.00 H new ATOM 0 HH21 ARG X 24 4.913 -19.587 6.889 1.00 0.00 H new ATOM 0 HH22 ARG X 24 5.520 -20.421 5.455 1.00 0.00 H new ATOM 322 N TYR X 25 -0.672 -13.845 2.603 1.00 0.00 N ATOM 323 CA TYR X 25 -1.640 -13.322 1.647 1.00 0.00 C ATOM 324 C TYR X 25 -0.906 -13.011 0.351 1.00 0.00 C ATOM 325 O TYR X 25 0.205 -12.488 0.386 1.00 0.00 O ATOM 326 CB TYR X 25 -2.344 -12.052 2.153 1.00 0.00 C ATOM 327 CG TYR X 25 -3.293 -12.255 3.318 1.00 0.00 C ATOM 328 CD1 TYR X 25 -2.823 -12.434 4.612 1.00 0.00 C ATOM 329 CD2 TYR X 25 -4.668 -12.248 3.119 1.00 0.00 C ATOM 330 CE1 TYR X 25 -3.693 -12.601 5.672 1.00 0.00 C ATOM 331 CE2 TYR X 25 -5.545 -12.417 4.173 1.00 0.00 C ATOM 332 CZ TYR X 25 -5.053 -12.592 5.448 1.00 0.00 C ATOM 333 OH TYR X 25 -5.925 -12.751 6.502 1.00 0.00 O ATOM 0 H TYR X 25 0.180 -13.289 2.677 1.00 0.00 H new ATOM 0 HA TYR X 25 -2.413 -14.076 1.498 1.00 0.00 H new ATOM 0 HB2 TYR X 25 -1.584 -11.328 2.447 1.00 0.00 H new ATOM 0 HB3 TYR X 25 -2.900 -11.611 1.326 1.00 0.00 H new ATOM 0 HD1 TYR X 25 -1.758 -12.443 4.793 1.00 0.00 H new ATOM 0 HD2 TYR X 25 -5.058 -12.108 2.122 1.00 0.00 H new ATOM 0 HE1 TYR X 25 -3.309 -12.738 6.672 1.00 0.00 H new ATOM 0 HE2 TYR X 25 -6.611 -12.412 3.998 1.00 0.00 H new ATOM 0 HH TYR X 25 -6.847 -12.719 6.171 1.00 0.00 H new ATOM 343 N ARG X 26 -1.507 -13.347 -0.784 1.00 0.00 N ATOM 344 CA ARG X 26 -0.878 -13.109 -2.086 1.00 0.00 C ATOM 345 C ARG X 26 -0.607 -11.623 -2.307 1.00 0.00 C ATOM 346 O ARG X 26 0.300 -11.245 -3.050 1.00 0.00 O ATOM 347 CB ARG X 26 -1.746 -13.655 -3.224 1.00 0.00 C ATOM 348 CG ARG X 26 -3.042 -12.890 -3.441 1.00 0.00 C ATOM 349 CD ARG X 26 -3.745 -13.345 -4.709 1.00 0.00 C ATOM 350 NE ARG X 26 -4.173 -14.740 -4.628 1.00 0.00 N ATOM 351 CZ ARG X 26 -4.687 -15.429 -5.645 1.00 0.00 C ATOM 352 NH1 ARG X 26 -4.773 -14.884 -6.855 1.00 0.00 N ATOM 353 NH2 ARG X 26 -5.097 -16.675 -5.449 1.00 0.00 N ATOM 0 H ARG X 26 -2.427 -13.784 -0.834 1.00 0.00 H new ATOM 0 HA ARG X 26 0.075 -13.638 -2.087 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -1.168 -13.637 -4.148 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -1.983 -14.698 -3.016 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -3.701 -13.036 -2.585 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -2.831 -11.822 -3.503 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -4.612 -12.710 -4.890 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -3.075 -13.220 -5.560 1.00 0.00 H new ATOM 0 HE ARG X 26 -4.071 -15.218 -3.733 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -4.444 -13.931 -7.010 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -5.168 -15.419 -7.628 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -5.017 -17.099 -4.525 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -5.492 -17.210 -6.223 1.00 0.00 H new ATOM 367 N GLY X 27 -1.401 -10.785 -1.666 1.00 0.00 N ATOM 368 CA GLY X 27 -1.235 -9.359 -1.799 1.00 0.00 C ATOM 369 C GLY X 27 -2.371 -8.611 -1.154 1.00 0.00 C ATOM 370 O GLY X 27 -2.862 -9.013 -0.098 1.00 0.00 O ATOM 0 H GLY X 27 -2.163 -11.071 -1.051 1.00 0.00 H new ATOM 0 HA2 GLY X 27 -0.293 -9.057 -1.342 1.00 0.00 H new ATOM 0 HA3 GLY X 27 -1.177 -9.095 -2.855 1.00 0.00 H new ATOM 374 N GLY X 28 -2.804 -7.539 -1.789 1.00 0.00 N ATOM 375 CA GLY X 28 -3.894 -6.762 -1.256 1.00 0.00 C ATOM 376 C GLY X 28 -4.354 -5.693 -2.215 1.00 0.00 C ATOM 377 O GLY X 28 -4.290 -5.873 -3.433 1.00 0.00 O ATOM 0 H GLY X 28 -2.418 -7.192 -2.667 1.00 0.00 H new ATOM 0 HA2 GLY X 28 -4.729 -7.423 -1.023 1.00 0.00 H new ATOM 0 HA3 GLY X 28 -3.584 -6.298 -0.320 1.00 0.00 H new ATOM 381 N TYR X 29 -4.815 -4.587 -1.665 1.00 0.00 N ATOM 382 CA TYR X 29 -5.304 -3.467 -2.453 1.00 0.00 C ATOM 383 C TYR X 29 -5.268 -2.204 -1.613 1.00 0.00 C ATOM 384 O TYR X 29 -5.497 -2.255 -0.403 1.00 0.00 O ATOM 385 CB TYR X 29 -6.735 -3.745 -2.942 1.00 0.00 C ATOM 386 CG TYR X 29 -7.687 -4.180 -1.843 1.00 0.00 C ATOM 387 CD1 TYR X 29 -8.200 -3.269 -0.925 1.00 0.00 C ATOM 388 CD2 TYR X 29 -8.056 -5.511 -1.713 1.00 0.00 C ATOM 389 CE1 TYR X 29 -9.044 -3.674 0.090 1.00 0.00 C ATOM 390 CE2 TYR X 29 -8.905 -5.923 -0.704 1.00 0.00 C ATOM 391 CZ TYR X 29 -9.395 -5.002 0.194 1.00 0.00 C ATOM 392 OH TYR X 29 -10.229 -5.416 1.207 1.00 0.00 O ATOM 0 H TYR X 29 -4.862 -4.437 -0.657 1.00 0.00 H new ATOM 0 HA TYR X 29 -4.664 -3.334 -3.325 1.00 0.00 H new ATOM 0 HB2 TYR X 29 -7.128 -2.845 -3.415 1.00 0.00 H new ATOM 0 HB3 TYR X 29 -6.703 -4.519 -3.709 1.00 0.00 H new ATOM 0 HD1 TYR X 29 -7.933 -2.226 -1.008 1.00 0.00 H new ATOM 0 HD2 TYR X 29 -7.673 -6.238 -2.413 1.00 0.00 H new ATOM 0 HE1 TYR X 29 -9.427 -2.954 0.798 1.00 0.00 H new ATOM 0 HE2 TYR X 29 -9.183 -6.963 -0.620 1.00 0.00 H new ATOM 0 HH TYR X 29 -10.377 -6.382 1.135 1.00 0.00 H new ATOM 402 N CYS X 30 -4.977 -1.076 -2.234 1.00 0.00 N ATOM 403 CA CYS X 30 -4.924 0.174 -1.500 1.00 0.00 C ATOM 404 C CYS X 30 -6.316 0.552 -1.007 1.00 0.00 C ATOM 405 O CYS X 30 -7.254 0.691 -1.793 1.00 0.00 O ATOM 406 CB CYS X 30 -4.324 1.291 -2.356 1.00 0.00 C ATOM 407 SG CYS X 30 -5.180 1.598 -3.936 1.00 0.00 S ATOM 0 H CYS X 30 -4.776 -0.999 -3.231 1.00 0.00 H new ATOM 0 HA CYS X 30 -4.274 0.038 -0.635 1.00 0.00 H new ATOM 0 HB2 CYS X 30 -4.325 2.213 -1.775 1.00 0.00 H new ATOM 0 HB3 CYS X 30 -3.283 1.047 -2.566 1.00 0.00 H new ATOM 412 N ASN X 31 -6.448 0.701 0.302 1.00 0.00 N ATOM 413 CA ASN X 31 -7.724 1.045 0.924 1.00 0.00 C ATOM 414 C ASN X 31 -7.985 2.550 0.852 1.00 0.00 C ATOM 415 O ASN X 31 -8.565 3.141 1.766 1.00 0.00 O ATOM 416 CB ASN X 31 -7.730 0.563 2.378 1.00 0.00 C ATOM 417 CG ASN X 31 -6.821 1.380 3.277 1.00 0.00 C ATOM 418 OD1 ASN X 31 -5.831 1.958 2.821 1.00 0.00 O ATOM 419 ND2 ASN X 31 -7.124 1.397 4.565 1.00 0.00 N ATOM 0 H ASN X 31 -5.680 0.588 0.963 1.00 0.00 H new ATOM 0 HA ASN X 31 -8.525 0.547 0.378 1.00 0.00 H new ATOM 0 HB2 ASN X 31 -8.748 0.606 2.765 1.00 0.00 H new ATOM 0 HB3 ASN X 31 -7.420 -0.482 2.410 1.00 0.00 H new ATOM 0 HD21 ASN X 31 -6.529 1.902 5.222 1.00 0.00 H new ATOM 0 HD22 ASN X 31 -7.952 0.906 4.901 1.00 0.00 H new ATOM 426 N SER X 32 -7.556 3.148 -0.256 1.00 0.00 N ATOM 427 CA SER X 32 -7.718 4.576 -0.530 1.00 0.00 C ATOM 428 C SER X 32 -6.839 5.458 0.366 1.00 0.00 C ATOM 429 O SER X 32 -6.175 6.371 -0.122 1.00 0.00 O ATOM 430 CB SER X 32 -9.190 4.985 -0.406 1.00 0.00 C ATOM 431 OG SER X 32 -10.035 4.058 -1.074 1.00 0.00 O ATOM 0 H SER X 32 -7.077 2.646 -1.004 1.00 0.00 H new ATOM 0 HA SER X 32 -7.385 4.738 -1.555 1.00 0.00 H new ATOM 0 HB2 SER X 32 -9.468 5.042 0.646 1.00 0.00 H new ATOM 0 HB3 SER X 32 -9.331 5.980 -0.828 1.00 0.00 H new ATOM 0 HG SER X 32 -10.969 4.340 -0.979 1.00 0.00 H new ATOM 437 N LYS X 33 -6.834 5.188 1.669 1.00 0.00 N ATOM 438 CA LYS X 33 -6.045 5.970 2.625 1.00 0.00 C ATOM 439 C LYS X 33 -4.558 5.607 2.580 1.00 0.00 C ATOM 440 O LYS X 33 -3.832 5.838 3.546 1.00 0.00 O ATOM 441 CB LYS X 33 -6.580 5.747 4.042 1.00 0.00 C ATOM 442 CG LYS X 33 -8.054 6.046 4.195 1.00 0.00 C ATOM 443 CD LYS X 33 -8.382 7.469 3.811 1.00 0.00 C ATOM 444 CE LYS X 33 -9.874 7.639 3.662 1.00 0.00 C ATOM 445 NZ LYS X 33 -10.582 7.569 4.967 1.00 0.00 N ATOM 0 H LYS X 33 -7.370 4.430 2.091 1.00 0.00 H new ATOM 0 HA LYS X 33 -6.140 7.019 2.346 1.00 0.00 H new ATOM 0 HB2 LYS X 33 -6.398 4.712 4.330 1.00 0.00 H new ATOM 0 HB3 LYS X 33 -6.018 6.374 4.735 1.00 0.00 H new ATOM 0 HG2 LYS X 33 -8.630 5.360 3.574 1.00 0.00 H new ATOM 0 HG3 LYS X 33 -8.355 5.870 5.228 1.00 0.00 H new ATOM 0 HD2 LYS X 33 -8.005 8.154 4.570 1.00 0.00 H new ATOM 0 HD3 LYS X 33 -7.884 7.725 2.875 1.00 0.00 H new ATOM 0 HE2 LYS X 33 -10.083 8.598 3.189 1.00 0.00 H new ATOM 0 HE3 LYS X 33 -10.261 6.865 2.999 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 -11.604 7.691 4.815 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 -10.406 6.644 5.408 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 -10.233 8.323 5.592 1.00 0.00 H new ATOM 459 N ALA X 34 -4.119 5.049 1.453 1.00 0.00 N ATOM 460 CA ALA X 34 -2.724 4.654 1.248 1.00 0.00 C ATOM 461 C ALA X 34 -2.237 3.678 2.323 1.00 0.00 C ATOM 462 O ALA X 34 -1.040 3.574 2.581 1.00 0.00 O ATOM 463 CB ALA X 34 -1.823 5.881 1.189 1.00 0.00 C ATOM 0 H ALA X 34 -4.722 4.857 0.653 1.00 0.00 H new ATOM 0 HA ALA X 34 -2.673 4.133 0.292 1.00 0.00 H new ATOM 0 HB1 ALA X 34 -0.790 5.567 1.036 1.00 0.00 H new ATOM 0 HB2 ALA X 34 -2.134 6.521 0.363 1.00 0.00 H new ATOM 0 HB3 ALA X 34 -1.899 6.434 2.125 1.00 0.00 H new ATOM 469 N VAL X 35 -3.168 2.955 2.935 1.00 0.00 N ATOM 470 CA VAL X 35 -2.827 1.983 3.965 1.00 0.00 C ATOM 471 C VAL X 35 -2.709 0.594 3.353 1.00 0.00 C ATOM 472 O VAL X 35 -1.818 -0.174 3.707 1.00 0.00 O ATOM 473 CB VAL X 35 -3.870 1.953 5.105 1.00 0.00 C ATOM 474 CG1 VAL X 35 -3.454 0.978 6.198 1.00 0.00 C ATOM 475 CG2 VAL X 35 -4.074 3.344 5.684 1.00 0.00 C ATOM 0 H VAL X 35 -4.166 3.024 2.735 1.00 0.00 H new ATOM 0 HA VAL X 35 -1.871 2.287 4.392 1.00 0.00 H new ATOM 0 HB VAL X 35 -4.816 1.611 4.685 1.00 0.00 H new ATOM 0 HG11 VAL X 35 -4.205 0.976 6.988 1.00 0.00 H new ATOM 0 HG12 VAL X 35 -3.366 -0.024 5.778 1.00 0.00 H new ATOM 0 HG13 VAL X 35 -2.493 1.283 6.611 1.00 0.00 H new ATOM 0 HG21 VAL X 35 -4.812 3.300 6.485 1.00 0.00 H new ATOM 0 HG22 VAL X 35 -3.129 3.715 6.081 1.00 0.00 H new ATOM 0 HG23 VAL X 35 -4.427 4.016 4.902 1.00 0.00 H new ATOM 485 N CYS X 36 -3.622 0.295 2.423 1.00 0.00 N ATOM 486 CA CYS X 36 -3.656 -0.997 1.728 1.00 0.00 C ATOM 487 C CYS X 36 -4.088 -2.132 2.662 1.00 0.00 C ATOM 488 O CYS X 36 -3.541 -2.308 3.751 1.00 0.00 O ATOM 489 CB CYS X 36 -2.294 -1.320 1.100 1.00 0.00 C ATOM 490 SG CYS X 36 -2.233 -2.922 0.235 1.00 0.00 S ATOM 0 H CYS X 36 -4.357 0.940 2.131 1.00 0.00 H new ATOM 0 HA CYS X 36 -4.398 -0.913 0.933 1.00 0.00 H new ATOM 0 HB2 CYS X 36 -2.034 -0.529 0.396 1.00 0.00 H new ATOM 0 HB3 CYS X 36 -1.535 -1.313 1.882 1.00 0.00 H new ATOM 495 N VAL X 37 -5.063 -2.910 2.220 1.00 0.00 N ATOM 496 CA VAL X 37 -5.558 -4.034 2.999 1.00 0.00 C ATOM 497 C VAL X 37 -5.234 -5.337 2.278 1.00 0.00 C ATOM 498 O VAL X 37 -5.495 -5.475 1.083 1.00 0.00 O ATOM 499 CB VAL X 37 -7.082 -3.934 3.239 1.00 0.00 C ATOM 500 CG1 VAL X 37 -7.550 -4.993 4.222 1.00 0.00 C ATOM 501 CG2 VAL X 37 -7.456 -2.550 3.745 1.00 0.00 C ATOM 0 H VAL X 37 -5.529 -2.783 1.322 1.00 0.00 H new ATOM 0 HA VAL X 37 -5.065 -4.014 3.971 1.00 0.00 H new ATOM 0 HB VAL X 37 -7.581 -4.106 2.285 1.00 0.00 H new ATOM 0 HG11 VAL X 37 -8.626 -4.900 4.373 1.00 0.00 H new ATOM 0 HG12 VAL X 37 -7.323 -5.983 3.826 1.00 0.00 H new ATOM 0 HG13 VAL X 37 -7.037 -4.857 5.174 1.00 0.00 H new ATOM 0 HG21 VAL X 37 -8.533 -2.501 3.908 1.00 0.00 H new ATOM 0 HG22 VAL X 37 -6.938 -2.354 4.684 1.00 0.00 H new ATOM 0 HG23 VAL X 37 -7.166 -1.802 3.007 1.00 0.00 H new ATOM 511 N CYS X 38 -4.641 -6.275 3.003 1.00 0.00 N ATOM 512 CA CYS X 38 -4.251 -7.564 2.442 1.00 0.00 C ATOM 513 C CYS X 38 -5.454 -8.454 2.160 1.00 0.00 C ATOM 514 O CYS X 38 -6.488 -8.359 2.824 1.00 0.00 O ATOM 515 CB CYS X 38 -3.298 -8.286 3.390 1.00 0.00 C ATOM 516 SG CYS X 38 -1.746 -7.390 3.704 1.00 0.00 S ATOM 0 H CYS X 38 -4.417 -6.166 3.992 1.00 0.00 H new ATOM 0 HA CYS X 38 -3.751 -7.363 1.494 1.00 0.00 H new ATOM 0 HB2 CYS X 38 -3.806 -8.456 4.339 1.00 0.00 H new ATOM 0 HB3 CYS X 38 -3.062 -9.266 2.975 1.00 0.00 H new ATOM 521 N ARG X 39 -5.298 -9.333 1.177 1.00 0.00 N ATOM 522 CA ARG X 39 -6.343 -10.270 0.796 1.00 0.00 C ATOM 523 C ARG X 39 -5.749 -11.446 0.034 1.00 0.00 C ATOM 524 O ARG X 39 -4.704 -11.327 -0.611 1.00 0.00 O ATOM 525 CB ARG X 39 -7.439 -9.581 -0.031 1.00 0.00 C ATOM 526 CG ARG X 39 -6.929 -8.729 -1.184 1.00 0.00 C ATOM 527 CD ARG X 39 -6.495 -9.561 -2.383 1.00 0.00 C ATOM 528 NE ARG X 39 -6.033 -8.718 -3.485 1.00 0.00 N ATOM 529 CZ ARG X 39 -6.835 -7.970 -4.244 1.00 0.00 C ATOM 530 NH1 ARG X 39 -8.155 -8.067 -4.129 1.00 0.00 N ATOM 531 NH2 ARG X 39 -6.310 -7.149 -5.140 1.00 0.00 N ATOM 0 H ARG X 39 -4.445 -9.415 0.624 1.00 0.00 H new ATOM 0 HA ARG X 39 -6.807 -10.646 1.708 1.00 0.00 H new ATOM 0 HB2 ARG X 39 -8.107 -10.344 -0.430 1.00 0.00 H new ATOM 0 HB3 ARG X 39 -8.033 -8.952 0.632 1.00 0.00 H new ATOM 0 HG2 ARG X 39 -7.712 -8.036 -1.492 1.00 0.00 H new ATOM 0 HG3 ARG X 39 -6.087 -8.127 -0.841 1.00 0.00 H new ATOM 0 HD2 ARG X 39 -5.697 -10.241 -2.085 1.00 0.00 H new ATOM 0 HD3 ARG X 39 -7.329 -10.177 -2.720 1.00 0.00 H new ATOM 0 HE ARG X 39 -5.033 -8.701 -3.686 1.00 0.00 H new ATOM 0 HH11 ARG X 39 -8.562 -8.717 -3.457 1.00 0.00 H new ATOM 0 HH12 ARG X 39 -8.761 -7.491 -4.713 1.00 0.00 H new ATOM 0 HH21 ARG X 39 -5.297 -7.091 -5.247 1.00 0.00 H new ATOM 0 HH22 ARG X 39 -6.918 -6.574 -5.723 1.00 0.00 H new ATOM 545 N ASN X 40 -6.421 -12.573 0.118 1.00 0.00 N ATOM 546 CA ASN X 40 -5.986 -13.783 -0.560 1.00 0.00 C ATOM 547 C ASN X 40 -6.915 -14.087 -1.724 1.00 0.00 C ATOM 548 O ASN X 40 -7.905 -13.344 -1.900 1.00 0.00 O ATOM 549 CB ASN X 40 -5.935 -14.971 0.411 1.00 0.00 C ATOM 550 CG ASN X 40 -7.203 -15.135 1.232 1.00 0.00 C ATOM 551 OD1 ASN X 40 -8.307 -15.218 0.697 1.00 0.00 O ATOM 552 ND2 ASN X 40 -7.046 -15.205 2.546 1.00 0.00 N ATOM 553 OXT ASN X 40 -6.654 -15.060 -2.461 1.00 0.00 O ATOM 0 H ASN X 40 -7.282 -12.681 0.655 1.00 0.00 H new ATOM 0 HA ASN X 40 -4.978 -13.621 -0.943 1.00 0.00 H new ATOM 0 HB2 ASN X 40 -5.757 -15.885 -0.155 1.00 0.00 H new ATOM 0 HB3 ASN X 40 -5.088 -14.843 1.086 1.00 0.00 H new ATOM 0 HD21 ASN X 40 -7.858 -15.332 3.151 1.00 0.00 H new ATOM 0 HD22 ASN X 40 -6.113 -15.132 2.953 1.00 0.00 H new TER 560 ASN X 40