USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 478 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 Set 1.1: A 29 LYS NZ :NH3+ -106:sc= -3.15! (180deg=-5.09!) USER MOD Set 1.2: A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 15 HIS : no HD1:sc= -6.82! C(o=-5.6!,f=-11!) USER MOD Set 2.2: A 16 THR OG1 : rot 68:sc= 1.25 USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 53:sc= 0.303 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -150:sc= -0.804 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -0.205 K(o=-0.21,f=-2.5!) USER MOD Single : A 53 ASN : amide:sc= -0.0999 K(o=-0.1,f=-1.7!) USER MOD Single : A 54 LYS NZ :NH3+ -157:sc= -0.112 (180deg=-0.92) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 165:sc= -0.0401 (180deg=-0.263) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N PHE A 8 3.853 -8.304 9.632 1.00 0.00 N ATOM 67 CA PHE A 8 3.065 -7.152 9.209 1.00 0.00 C ATOM 68 C PHE A 8 1.602 -7.537 9.011 1.00 0.00 C ATOM 69 O PHE A 8 1.297 -8.558 8.393 1.00 0.00 O ATOM 70 CB PHE A 8 3.631 -6.568 7.913 1.00 0.00 C ATOM 71 CG PHE A 8 5.125 -6.409 7.929 1.00 0.00 C ATOM 72 CD1 PHE A 8 5.951 -7.462 7.570 1.00 0.00 C ATOM 73 CD2 PHE A 8 5.703 -5.207 8.304 1.00 0.00 C ATOM 74 CE1 PHE A 8 7.325 -7.318 7.585 1.00 0.00 C ATOM 75 CE2 PHE A 8 7.077 -5.057 8.320 1.00 0.00 C ATOM 76 CZ PHE A 8 7.889 -6.114 7.959 1.00 0.00 C ATOM 0 HA PHE A 8 3.121 -6.397 9.994 1.00 0.00 H new ATOM 0 HB2 PHE A 8 3.351 -7.214 7.080 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.172 -5.596 7.731 1.00 0.00 H new ATOM 0 HD1 PHE A 8 5.516 -8.406 7.275 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.072 -4.377 8.587 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.958 -8.147 7.304 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.515 -4.115 8.614 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.963 -5.999 7.969 1.00 0.00 H new ATOM 86 N CYS A 9 0.703 -6.714 9.538 1.00 0.00 N ATOM 87 CA CYS A 9 -0.728 -6.968 9.420 1.00 0.00 C ATOM 88 C CYS A 9 -1.077 -7.479 8.026 1.00 0.00 C ATOM 89 O CYS A 9 -1.783 -8.475 7.877 1.00 0.00 O ATOM 90 CB CYS A 9 -1.520 -5.695 9.723 1.00 0.00 C ATOM 91 SG CYS A 9 -1.896 -5.460 11.476 1.00 0.00 S ATOM 0 H CYS A 9 0.940 -5.865 10.051 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.996 -7.736 10.146 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.955 -4.834 9.365 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.454 -5.719 9.162 1.00 0.00 H new ATOM 0 HG CYS A 9 -2.565 -4.357 11.632 1.00 0.00 H new ATOM 97 N GLY A 10 -0.578 -6.787 7.006 1.00 0.00 N ATOM 98 CA GLY A 10 -0.849 -7.185 5.637 1.00 0.00 C ATOM 99 C GLY A 10 -0.208 -6.255 4.626 1.00 0.00 C ATOM 100 O GLY A 10 0.254 -5.169 4.976 1.00 0.00 O ATOM 0 H GLY A 10 0.009 -5.958 7.103 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.482 -8.199 5.477 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.927 -7.206 5.474 1.00 0.00 H new ATOM 104 N ARG A 11 -0.179 -6.681 3.367 1.00 0.00 N ATOM 105 CA ARG A 11 0.412 -5.880 2.302 1.00 0.00 C ATOM 106 C ARG A 11 -0.659 -5.384 1.336 1.00 0.00 C ATOM 107 O ARG A 11 -1.770 -5.912 1.301 1.00 0.00 O ATOM 108 CB ARG A 11 1.460 -6.697 1.543 1.00 0.00 C ATOM 109 CG ARG A 11 0.937 -8.024 1.020 1.00 0.00 C ATOM 110 CD ARG A 11 1.752 -8.516 -0.166 1.00 0.00 C ATOM 111 NE ARG A 11 1.669 -9.965 -0.324 1.00 0.00 N ATOM 112 CZ ARG A 11 2.399 -10.824 0.379 1.00 0.00 C ATOM 113 NH1 ARG A 11 3.261 -10.381 1.284 1.00 0.00 N ATOM 114 NH2 ARG A 11 2.267 -12.129 0.179 1.00 0.00 N ATOM 0 H ARG A 11 -0.558 -7.577 3.060 1.00 0.00 H new ATOM 0 HA ARG A 11 0.894 -5.015 2.757 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.831 -6.107 0.705 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.308 -6.885 2.201 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.967 -8.767 1.817 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.107 -7.914 0.725 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.397 -8.031 -1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.794 -8.225 -0.035 1.00 0.00 H new ATOM 0 HE ARG A 11 1.015 -10.338 -1.012 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.365 -9.379 1.442 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.820 -11.043 1.822 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.604 -12.474 -0.515 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.828 -12.787 0.720 1.00 0.00 H new ATOM 128 N ALA A 12 -0.317 -4.365 0.554 1.00 0.00 N ATOM 129 CA ALA A 12 -1.249 -3.799 -0.414 1.00 0.00 C ATOM 130 C ALA A 12 -0.549 -3.487 -1.732 1.00 0.00 C ATOM 131 O ALA A 12 0.645 -3.188 -1.756 1.00 0.00 O ATOM 132 CB ALA A 12 -1.898 -2.544 0.151 1.00 0.00 C ATOM 0 H ALA A 12 0.598 -3.915 0.572 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.025 -4.539 -0.611 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.591 -2.132 -0.582 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.440 -2.794 1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.128 -1.806 0.377 1.00 0.00 H new ATOM 138 N ARG A 13 -1.299 -3.560 -2.827 1.00 0.00 N ATOM 139 CA ARG A 13 -0.749 -3.287 -4.149 1.00 0.00 C ATOM 140 C ARG A 13 -1.065 -1.860 -4.586 1.00 0.00 C ATOM 141 O ARG A 13 -2.200 -1.399 -4.462 1.00 0.00 O ATOM 142 CB ARG A 13 -1.307 -4.280 -5.171 1.00 0.00 C ATOM 143 CG ARG A 13 -0.408 -4.478 -6.381 1.00 0.00 C ATOM 144 CD ARG A 13 -1.145 -5.172 -7.515 1.00 0.00 C ATOM 145 NE ARG A 13 -2.034 -4.259 -8.229 1.00 0.00 N ATOM 146 CZ ARG A 13 -1.646 -3.504 -9.251 1.00 0.00 C ATOM 147 NH1 ARG A 13 -0.391 -3.553 -9.676 1.00 0.00 N ATOM 148 NH2 ARG A 13 -2.513 -2.697 -9.849 1.00 0.00 N ATOM 0 H ARG A 13 -2.289 -3.806 -2.824 1.00 0.00 H new ATOM 0 HA ARG A 13 0.334 -3.400 -4.095 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.462 -5.242 -4.683 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.284 -3.932 -5.507 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.039 -3.511 -6.723 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.463 -5.069 -6.096 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.422 -5.594 -8.213 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.725 -6.004 -7.115 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.006 -4.198 -7.926 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.279 -4.171 -9.218 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.095 -2.972 -10.461 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.479 -2.656 -9.524 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.213 -2.118 -10.633 1.00 0.00 H new ATOM 162 N VAL A 14 -0.054 -1.165 -5.096 1.00 0.00 N ATOM 163 CA VAL A 14 -0.224 0.210 -5.551 1.00 0.00 C ATOM 164 C VAL A 14 -0.708 0.254 -6.996 1.00 0.00 C ATOM 165 O VAL A 14 0.020 -0.116 -7.918 1.00 0.00 O ATOM 166 CB VAL A 14 1.090 1.006 -5.437 1.00 0.00 C ATOM 167 CG1 VAL A 14 0.916 2.407 -6.001 1.00 0.00 C ATOM 168 CG2 VAL A 14 1.556 1.058 -3.990 1.00 0.00 C ATOM 0 H VAL A 14 0.892 -1.531 -5.205 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.974 0.667 -4.905 1.00 0.00 H new ATOM 0 HB VAL A 14 1.855 0.498 -6.023 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.854 2.954 -5.912 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.631 2.344 -7.051 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.137 2.929 -5.445 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.485 1.624 -3.927 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.794 1.543 -3.380 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.723 0.045 -3.625 1.00 0.00 H new ATOM 178 N HIS A 15 -1.942 0.711 -7.187 1.00 0.00 N ATOM 179 CA HIS A 15 -2.524 0.805 -8.521 1.00 0.00 C ATOM 180 C HIS A 15 -2.297 2.191 -9.117 1.00 0.00 C ATOM 181 O HIS A 15 -2.272 2.359 -10.336 1.00 0.00 O ATOM 182 CB HIS A 15 -4.021 0.498 -8.471 1.00 0.00 C ATOM 183 CG HIS A 15 -4.742 1.213 -7.370 1.00 0.00 C ATOM 184 ND1 HIS A 15 -5.221 2.500 -7.496 1.00 0.00 N ATOM 185 CD2 HIS A 15 -5.066 0.814 -6.118 1.00 0.00 C ATOM 186 CE1 HIS A 15 -5.807 2.862 -6.368 1.00 0.00 C ATOM 187 NE2 HIS A 15 -5.727 1.856 -5.516 1.00 0.00 N ATOM 0 H HIS A 15 -2.557 1.022 -6.435 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.031 0.070 -9.157 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.471 0.770 -9.426 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.159 -0.576 -8.347 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.846 -0.146 -5.675 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.272 3.818 -6.176 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.096 1.854 -4.565 1.00 0.00 H new ATOM 195 N THR A 16 -2.132 3.184 -8.247 1.00 0.00 N ATOM 196 CA THR A 16 -1.909 4.555 -8.687 1.00 0.00 C ATOM 197 C THR A 16 -0.627 5.123 -8.087 1.00 0.00 C ATOM 198 O THR A 16 -0.488 5.212 -6.867 1.00 0.00 O ATOM 199 CB THR A 16 -3.090 5.467 -8.303 1.00 0.00 C ATOM 200 OG1 THR A 16 -4.320 4.891 -8.757 1.00 0.00 O ATOM 201 CG2 THR A 16 -2.920 6.854 -8.905 1.00 0.00 C ATOM 0 H THR A 16 -2.149 3.063 -7.234 1.00 0.00 H new ATOM 0 HA THR A 16 -1.818 4.528 -9.773 1.00 0.00 H new ATOM 0 HB THR A 16 -3.112 5.560 -7.217 1.00 0.00 H new ATOM 0 HG1 THR A 16 -4.502 4.069 -8.255 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.766 7.480 -8.620 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.997 7.301 -8.535 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.875 6.776 -9.991 1.00 0.00 H new ATOM 209 N ASP A 17 0.306 5.507 -8.951 1.00 0.00 N ATOM 210 CA ASP A 17 1.576 6.068 -8.506 1.00 0.00 C ATOM 211 C ASP A 17 1.378 7.465 -7.925 1.00 0.00 C ATOM 212 O ASP A 17 0.657 8.288 -8.490 1.00 0.00 O ATOM 213 CB ASP A 17 2.569 6.121 -9.668 1.00 0.00 C ATOM 214 CG ASP A 17 1.962 6.720 -10.921 1.00 0.00 C ATOM 215 OD1 ASP A 17 1.264 5.986 -11.652 1.00 0.00 O ATOM 216 OD2 ASP A 17 2.186 7.923 -11.172 1.00 0.00 O ATOM 0 H ASP A 17 0.207 5.440 -9.964 1.00 0.00 H new ATOM 0 HA ASP A 17 1.977 5.422 -7.725 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.439 6.708 -9.373 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.924 5.113 -9.885 1.00 0.00 H new ATOM 221 N PHE A 18 2.023 7.725 -6.792 1.00 0.00 N ATOM 222 CA PHE A 18 1.917 9.022 -6.133 1.00 0.00 C ATOM 223 C PHE A 18 3.291 9.530 -5.707 1.00 0.00 C ATOM 224 O PHE A 18 3.918 8.976 -4.803 1.00 0.00 O ATOM 225 CB PHE A 18 0.997 8.924 -4.915 1.00 0.00 C ATOM 226 CG PHE A 18 1.195 10.035 -3.923 1.00 0.00 C ATOM 227 CD1 PHE A 18 2.170 9.940 -2.943 1.00 0.00 C ATOM 228 CD2 PHE A 18 0.408 11.174 -3.971 1.00 0.00 C ATOM 229 CE1 PHE A 18 2.355 10.959 -2.029 1.00 0.00 C ATOM 230 CE2 PHE A 18 0.588 12.197 -3.060 1.00 0.00 C ATOM 231 CZ PHE A 18 1.564 12.090 -2.088 1.00 0.00 C ATOM 0 H PHE A 18 2.624 7.055 -6.312 1.00 0.00 H new ATOM 0 HA PHE A 18 1.493 9.730 -6.845 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -0.040 8.929 -5.251 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.166 7.969 -4.418 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.793 9.059 -2.893 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.355 11.263 -4.730 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.117 10.872 -1.269 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.033 13.079 -3.108 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.708 12.889 -1.376 1.00 0.00 H new ATOM 241 N THR A 19 3.755 10.587 -6.366 1.00 0.00 N ATOM 242 CA THR A 19 5.055 11.170 -6.058 1.00 0.00 C ATOM 243 C THR A 19 4.908 12.419 -5.196 1.00 0.00 C ATOM 244 O THR A 19 4.483 13.477 -5.662 1.00 0.00 O ATOM 245 CB THR A 19 5.826 11.532 -7.341 1.00 0.00 C ATOM 246 OG1 THR A 19 4.993 12.306 -8.211 1.00 0.00 O ATOM 247 CG2 THR A 19 6.297 10.278 -8.062 1.00 0.00 C ATOM 0 H THR A 19 3.249 11.057 -7.117 1.00 0.00 H new ATOM 0 HA THR A 19 5.617 10.416 -5.506 1.00 0.00 H new ATOM 0 HB THR A 19 6.700 12.119 -7.060 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.625 13.069 -7.718 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.839 10.559 -8.965 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.955 9.707 -7.407 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.435 9.668 -8.332 1.00 0.00 H new ATOM 255 N PRO A 20 5.268 12.297 -3.910 1.00 0.00 N ATOM 256 CA PRO A 20 5.186 13.408 -2.957 1.00 0.00 C ATOM 257 C PRO A 20 6.215 14.495 -3.243 1.00 0.00 C ATOM 258 O PRO A 20 7.097 14.322 -4.085 1.00 0.00 O ATOM 259 CB PRO A 20 5.473 12.741 -1.609 1.00 0.00 C ATOM 260 CG PRO A 20 6.280 11.535 -1.948 1.00 0.00 C ATOM 261 CD PRO A 20 5.782 11.066 -3.287 1.00 0.00 C ATOM 0 HA PRO A 20 4.221 13.912 -3.002 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.020 13.410 -0.945 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.550 12.469 -1.097 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.342 11.775 -1.989 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.158 10.759 -1.193 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.581 10.619 -3.879 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.002 10.312 -3.184 1.00 0.00 H new ATOM 269 N SER A 21 6.098 15.616 -2.538 1.00 0.00 N ATOM 270 CA SER A 21 7.018 16.733 -2.720 1.00 0.00 C ATOM 271 C SER A 21 8.429 16.351 -2.285 1.00 0.00 C ATOM 272 O SER A 21 8.635 15.434 -1.489 1.00 0.00 O ATOM 273 CB SER A 21 6.539 17.949 -1.925 1.00 0.00 C ATOM 274 OG SER A 21 5.482 18.613 -2.595 1.00 0.00 O ATOM 0 H SER A 21 5.375 15.775 -1.836 1.00 0.00 H new ATOM 0 HA SER A 21 7.039 16.985 -3.780 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.205 17.633 -0.937 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.369 18.639 -1.775 1.00 0.00 H new ATOM 0 HG SER A 21 5.193 19.385 -2.065 1.00 0.00 H new ATOM 280 N PRO A 22 9.427 17.070 -2.820 1.00 0.00 N ATOM 281 CA PRO A 22 10.837 16.826 -2.503 1.00 0.00 C ATOM 282 C PRO A 22 11.187 17.223 -1.073 1.00 0.00 C ATOM 283 O PRO A 22 12.276 16.923 -0.584 1.00 0.00 O ATOM 284 CB PRO A 22 11.584 17.713 -3.502 1.00 0.00 C ATOM 285 CG PRO A 22 10.622 18.800 -3.836 1.00 0.00 C ATOM 286 CD PRO A 22 9.255 18.177 -3.776 1.00 0.00 C ATOM 0 HA PRO A 22 11.094 15.769 -2.575 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.500 18.114 -3.068 1.00 0.00 H new ATOM 0 HB3 PRO A 22 11.872 17.152 -4.391 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.706 19.626 -3.129 1.00 0.00 H new ATOM 0 HG3 PRO A 22 10.822 19.207 -4.827 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.503 18.889 -3.435 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.934 17.818 -4.754 1.00 0.00 H new ATOM 294 N TYR A 23 10.257 17.898 -0.408 1.00 0.00 N ATOM 295 CA TYR A 23 10.468 18.338 0.966 1.00 0.00 C ATOM 296 C TYR A 23 9.886 17.333 1.956 1.00 0.00 C ATOM 297 O TYR A 23 10.496 17.030 2.981 1.00 0.00 O ATOM 298 CB TYR A 23 9.834 19.713 1.187 1.00 0.00 C ATOM 299 CG TYR A 23 10.300 20.760 0.200 1.00 0.00 C ATOM 300 CD1 TYR A 23 11.653 21.029 0.031 1.00 0.00 C ATOM 301 CD2 TYR A 23 9.388 21.480 -0.561 1.00 0.00 C ATOM 302 CE1 TYR A 23 12.083 21.985 -0.869 1.00 0.00 C ATOM 303 CE2 TYR A 23 9.810 22.437 -1.464 1.00 0.00 C ATOM 304 CZ TYR A 23 11.158 22.686 -1.614 1.00 0.00 C ATOM 305 OH TYR A 23 11.582 23.639 -2.512 1.00 0.00 O ATOM 0 H TYR A 23 9.349 18.153 -0.798 1.00 0.00 H new ATOM 0 HA TYR A 23 11.542 18.409 1.136 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.750 19.619 1.120 1.00 0.00 H new ATOM 0 HB3 TYR A 23 10.063 20.051 2.198 1.00 0.00 H new ATOM 0 HD1 TYR A 23 12.380 20.482 0.613 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.331 21.289 -0.445 1.00 0.00 H new ATOM 0 HE1 TYR A 23 13.138 22.182 -0.989 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.088 22.987 -2.049 1.00 0.00 H new ATOM 0 HH TYR A 23 10.805 24.039 -2.956 1.00 0.00 H new ATOM 315 N ASP A 24 8.702 16.820 1.640 1.00 0.00 N ATOM 316 CA ASP A 24 8.037 15.847 2.499 1.00 0.00 C ATOM 317 C ASP A 24 8.771 14.510 2.476 1.00 0.00 C ATOM 318 O ASP A 24 8.867 13.859 1.435 1.00 0.00 O ATOM 319 CB ASP A 24 6.585 15.653 2.057 1.00 0.00 C ATOM 320 CG ASP A 24 5.711 15.102 3.166 1.00 0.00 C ATOM 321 OD1 ASP A 24 6.195 14.239 3.928 1.00 0.00 O ATOM 322 OD2 ASP A 24 4.544 15.532 3.272 1.00 0.00 O ATOM 0 H ASP A 24 8.183 17.062 0.796 1.00 0.00 H new ATOM 0 HA ASP A 24 8.050 16.231 3.519 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.180 16.607 1.720 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.555 14.975 1.204 1.00 0.00 H new ATOM 327 N THR A 25 9.289 14.106 3.632 1.00 0.00 N ATOM 328 CA THR A 25 10.017 12.848 3.745 1.00 0.00 C ATOM 329 C THR A 25 9.119 11.739 4.280 1.00 0.00 C ATOM 330 O THR A 25 9.114 10.624 3.758 1.00 0.00 O ATOM 331 CB THR A 25 11.244 12.989 4.666 1.00 0.00 C ATOM 332 OG1 THR A 25 12.346 13.536 3.934 1.00 0.00 O ATOM 333 CG2 THR A 25 11.637 11.643 5.254 1.00 0.00 C ATOM 0 H THR A 25 9.218 14.632 4.503 1.00 0.00 H new ATOM 0 HA THR A 25 10.353 12.587 2.742 1.00 0.00 H new ATOM 0 HB THR A 25 10.982 13.661 5.483 1.00 0.00 H new ATOM 0 HG1 THR A 25 13.121 13.624 4.527 1.00 0.00 H new ATOM 0 HG21 THR A 25 12.506 11.768 5.901 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.806 11.243 5.836 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.881 10.951 4.448 1.00 0.00 H new ATOM 341 N ASP A 26 8.359 12.052 5.324 1.00 0.00 N ATOM 342 CA ASP A 26 7.454 11.082 5.929 1.00 0.00 C ATOM 343 C ASP A 26 6.705 10.295 4.858 1.00 0.00 C ATOM 344 O ASP A 26 6.810 9.071 4.785 1.00 0.00 O ATOM 345 CB ASP A 26 6.458 11.787 6.852 1.00 0.00 C ATOM 346 CG ASP A 26 6.016 10.909 8.006 1.00 0.00 C ATOM 347 OD1 ASP A 26 6.840 10.105 8.489 1.00 0.00 O ATOM 348 OD2 ASP A 26 4.845 11.024 8.424 1.00 0.00 O ATOM 0 H ASP A 26 8.352 12.970 5.769 1.00 0.00 H new ATOM 0 HA ASP A 26 8.050 10.384 6.517 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.912 12.697 7.245 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.584 12.090 6.275 1.00 0.00 H new ATOM 353 N SER A 27 5.947 11.007 4.030 1.00 0.00 N ATOM 354 CA SER A 27 5.176 10.376 2.966 1.00 0.00 C ATOM 355 C SER A 27 6.078 9.536 2.066 1.00 0.00 C ATOM 356 O SER A 27 6.986 10.058 1.417 1.00 0.00 O ATOM 357 CB SER A 27 4.451 11.436 2.134 1.00 0.00 C ATOM 358 OG SER A 27 3.350 11.975 2.843 1.00 0.00 O ATOM 0 H SER A 27 5.851 12.021 4.076 1.00 0.00 H new ATOM 0 HA SER A 27 4.438 9.719 3.427 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.145 12.235 1.872 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.105 10.995 1.199 1.00 0.00 H new ATOM 0 HG SER A 27 2.905 12.651 2.291 1.00 0.00 H new ATOM 364 N LEU A 28 5.822 8.233 2.032 1.00 0.00 N ATOM 365 CA LEU A 28 6.610 7.319 1.213 1.00 0.00 C ATOM 366 C LEU A 28 6.316 7.527 -0.270 1.00 0.00 C ATOM 367 O LEU A 28 5.355 8.204 -0.635 1.00 0.00 O ATOM 368 CB LEU A 28 6.317 5.870 1.604 1.00 0.00 C ATOM 369 CG LEU A 28 6.516 5.520 3.079 1.00 0.00 C ATOM 370 CD1 LEU A 28 6.073 4.091 3.354 1.00 0.00 C ATOM 371 CD2 LEU A 28 7.970 5.716 3.482 1.00 0.00 C ATOM 0 H LEU A 28 5.074 7.786 2.562 1.00 0.00 H new ATOM 0 HA LEU A 28 7.665 7.530 1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.286 5.643 1.333 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.954 5.218 1.007 1.00 0.00 H new ATOM 0 HG LEU A 28 5.900 6.191 3.678 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.222 3.860 4.409 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.017 3.983 3.105 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.662 3.404 2.746 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.093 5.462 4.535 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.606 5.070 2.876 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.254 6.756 3.324 1.00 0.00 H new ATOM 383 N LYS A 29 7.149 6.937 -1.121 1.00 0.00 N ATOM 384 CA LYS A 29 6.978 7.054 -2.564 1.00 0.00 C ATOM 385 C LYS A 29 6.180 5.876 -3.114 1.00 0.00 C ATOM 386 O LYS A 29 6.617 4.727 -3.038 1.00 0.00 O ATOM 387 CB LYS A 29 8.342 7.126 -3.255 1.00 0.00 C ATOM 388 CG LYS A 29 8.271 7.629 -4.687 1.00 0.00 C ATOM 389 CD LYS A 29 9.610 8.180 -5.151 1.00 0.00 C ATOM 390 CE LYS A 29 9.787 8.021 -6.653 1.00 0.00 C ATOM 391 NZ LYS A 29 8.973 9.008 -7.415 1.00 0.00 N ATOM 0 H LYS A 29 7.949 6.373 -0.836 1.00 0.00 H new ATOM 0 HA LYS A 29 6.425 7.971 -2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.997 7.781 -2.681 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.796 6.135 -3.249 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.963 6.816 -5.345 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.510 8.406 -4.764 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.683 9.234 -4.884 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.417 7.663 -4.632 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.839 8.143 -6.910 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.502 7.011 -6.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.157 8.527 -7.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.636 9.752 -6.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.556 9.436 -8.162 1.00 0.00 H new ATOM 405 N LEU A 30 5.009 6.168 -3.668 1.00 0.00 N ATOM 406 CA LEU A 30 4.150 5.133 -4.233 1.00 0.00 C ATOM 407 C LEU A 30 4.292 5.075 -5.751 1.00 0.00 C ATOM 408 O LEU A 30 4.319 6.107 -6.423 1.00 0.00 O ATOM 409 CB LEU A 30 2.690 5.393 -3.856 1.00 0.00 C ATOM 410 CG LEU A 30 2.416 5.659 -2.375 1.00 0.00 C ATOM 411 CD1 LEU A 30 0.962 6.050 -2.163 1.00 0.00 C ATOM 412 CD2 LEU A 30 2.768 4.436 -1.540 1.00 0.00 C ATOM 0 H LEU A 30 4.632 7.113 -3.738 1.00 0.00 H new ATOM 0 HA LEU A 30 4.461 4.173 -3.821 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.334 6.249 -4.430 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.097 4.533 -4.166 1.00 0.00 H new ATOM 0 HG LEU A 30 3.045 6.489 -2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.786 6.235 -1.103 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.742 6.954 -2.731 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.315 5.241 -2.502 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.567 4.643 -0.489 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.165 3.588 -1.865 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.824 4.200 -1.668 1.00 0.00 H new ATOM 424 N LYS A 31 4.382 3.862 -6.285 1.00 0.00 N ATOM 425 CA LYS A 31 4.518 3.668 -7.724 1.00 0.00 C ATOM 426 C LYS A 31 3.690 2.476 -8.192 1.00 0.00 C ATOM 427 O LYS A 31 3.436 1.544 -7.429 1.00 0.00 O ATOM 428 CB LYS A 31 5.988 3.458 -8.094 1.00 0.00 C ATOM 429 CG LYS A 31 6.726 4.748 -8.409 1.00 0.00 C ATOM 430 CD LYS A 31 6.620 5.105 -9.881 1.00 0.00 C ATOM 431 CE LYS A 31 7.444 6.339 -10.216 1.00 0.00 C ATOM 432 NZ LYS A 31 6.696 7.597 -9.940 1.00 0.00 N ATOM 0 H LYS A 31 4.363 2.998 -5.743 1.00 0.00 H new ATOM 0 HA LYS A 31 4.148 4.564 -8.223 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.493 2.952 -7.271 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.046 2.796 -8.958 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.317 5.559 -7.807 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.775 4.645 -8.133 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.960 4.264 -10.486 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.576 5.282 -10.139 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.366 6.329 -9.634 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.731 6.310 -11.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.291 8.415 -10.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.829 7.618 -10.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.445 7.637 -8.932 1.00 0.00 H new ATOM 446 N LYS A 32 3.272 2.510 -9.453 1.00 0.00 N ATOM 447 CA LYS A 32 2.475 1.432 -10.026 1.00 0.00 C ATOM 448 C LYS A 32 3.211 0.100 -9.928 1.00 0.00 C ATOM 449 O LYS A 32 4.186 -0.136 -10.641 1.00 0.00 O ATOM 450 CB LYS A 32 2.142 1.737 -11.488 1.00 0.00 C ATOM 451 CG LYS A 32 0.977 0.927 -12.028 1.00 0.00 C ATOM 452 CD LYS A 32 0.456 1.502 -13.335 1.00 0.00 C ATOM 453 CE LYS A 32 -0.460 2.692 -13.094 1.00 0.00 C ATOM 454 NZ LYS A 32 -0.555 3.570 -14.293 1.00 0.00 N ATOM 0 H LYS A 32 3.473 3.274 -10.098 1.00 0.00 H new ATOM 0 HA LYS A 32 1.548 1.357 -9.457 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.912 2.798 -11.586 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.023 1.544 -12.100 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.291 -0.105 -12.183 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.173 0.908 -11.292 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.295 1.808 -13.959 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.085 0.731 -13.883 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.454 2.336 -12.825 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.089 3.271 -12.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.188 4.369 -14.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.390 3.930 -14.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.933 3.025 -15.094 1.00 0.00 H new ATOM 468 N GLY A 33 2.738 -0.770 -9.040 1.00 0.00 N ATOM 469 CA GLY A 33 3.363 -2.068 -8.867 1.00 0.00 C ATOM 470 C GLY A 33 4.360 -2.083 -7.725 1.00 0.00 C ATOM 471 O GLY A 33 5.486 -2.556 -7.881 1.00 0.00 O ATOM 0 H GLY A 33 1.933 -0.599 -8.438 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.593 -2.817 -8.683 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.868 -2.351 -9.790 1.00 0.00 H new ATOM 475 N ASP A 34 3.947 -1.564 -6.574 1.00 0.00 N ATOM 476 CA ASP A 34 4.811 -1.520 -5.401 1.00 0.00 C ATOM 477 C ASP A 34 4.119 -2.140 -4.191 1.00 0.00 C ATOM 478 O ASP A 34 3.010 -1.745 -3.829 1.00 0.00 O ATOM 479 CB ASP A 34 5.212 -0.077 -5.090 1.00 0.00 C ATOM 480 CG ASP A 34 6.209 0.475 -6.090 1.00 0.00 C ATOM 481 OD1 ASP A 34 5.831 0.655 -7.267 1.00 0.00 O ATOM 482 OD2 ASP A 34 7.368 0.726 -5.697 1.00 0.00 O ATOM 0 H ASP A 34 3.018 -1.168 -6.429 1.00 0.00 H new ATOM 0 HA ASP A 34 5.708 -2.100 -5.620 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.321 0.551 -5.085 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.641 -0.030 -4.089 1.00 0.00 H new ATOM 487 N ILE A 35 4.779 -3.113 -3.572 1.00 0.00 N ATOM 488 CA ILE A 35 4.226 -3.787 -2.404 1.00 0.00 C ATOM 489 C ILE A 35 4.670 -3.104 -1.115 1.00 0.00 C ATOM 490 O ILE A 35 5.863 -2.898 -0.888 1.00 0.00 O ATOM 491 CB ILE A 35 4.646 -5.268 -2.358 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.204 -5.986 -3.635 1.00 0.00 C ATOM 493 CG2 ILE A 35 4.056 -5.948 -1.131 1.00 0.00 C ATOM 494 CD1 ILE A 35 2.763 -5.718 -4.011 1.00 0.00 C ATOM 0 H ILE A 35 5.697 -3.452 -3.860 1.00 0.00 H new ATOM 0 HA ILE A 35 3.141 -3.728 -2.489 1.00 0.00 H new ATOM 0 HB ILE A 35 5.733 -5.320 -2.291 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.849 -5.677 -4.458 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.344 -7.059 -3.506 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.362 -6.994 -1.112 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.415 -5.449 -0.231 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.968 -5.889 -1.170 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.519 -6.259 -4.925 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.109 -6.053 -3.206 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.622 -4.649 -4.173 1.00 0.00 H new ATOM 506 N ILE A 36 3.703 -2.758 -0.272 1.00 0.00 N ATOM 507 CA ILE A 36 3.994 -2.101 0.996 1.00 0.00 C ATOM 508 C ILE A 36 3.581 -2.975 2.175 1.00 0.00 C ATOM 509 O ILE A 36 2.512 -3.586 2.164 1.00 0.00 O ATOM 510 CB ILE A 36 3.278 -0.742 1.104 1.00 0.00 C ATOM 511 CG1 ILE A 36 3.735 0.191 -0.020 1.00 0.00 C ATOM 512 CG2 ILE A 36 3.541 -0.111 2.463 1.00 0.00 C ATOM 513 CD1 ILE A 36 2.700 1.224 -0.406 1.00 0.00 C ATOM 0 H ILE A 36 2.711 -2.922 -0.444 1.00 0.00 H new ATOM 0 HA ILE A 36 5.071 -1.938 1.027 1.00 0.00 H new ATOM 0 HB ILE A 36 2.205 -0.904 1.002 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.647 0.701 0.290 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.986 -0.406 -0.897 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.028 0.849 2.524 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.171 -0.770 3.248 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.613 0.041 2.592 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.092 1.850 -1.208 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.795 0.722 -0.747 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.466 1.846 0.458 1.00 0.00 H new ATOM 525 N ASP A 37 4.434 -3.030 3.192 1.00 0.00 N ATOM 526 CA ASP A 37 4.158 -3.827 4.381 1.00 0.00 C ATOM 527 C ASP A 37 3.505 -2.976 5.466 1.00 0.00 C ATOM 528 O ASP A 37 4.160 -2.142 6.092 1.00 0.00 O ATOM 529 CB ASP A 37 5.448 -4.453 4.913 1.00 0.00 C ATOM 530 CG ASP A 37 5.793 -5.752 4.213 1.00 0.00 C ATOM 531 OD1 ASP A 37 4.870 -6.400 3.677 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.986 -6.121 4.201 1.00 0.00 O ATOM 0 H ASP A 37 5.323 -2.531 3.216 1.00 0.00 H new ATOM 0 HA ASP A 37 3.466 -4.622 4.103 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.269 -3.747 4.788 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.345 -4.636 5.983 1.00 0.00 H new ATOM 537 N ILE A 38 2.212 -3.192 5.682 1.00 0.00 N ATOM 538 CA ILE A 38 1.471 -2.445 6.691 1.00 0.00 C ATOM 539 C ILE A 38 1.919 -2.827 8.097 1.00 0.00 C ATOM 540 O ILE A 38 1.798 -3.983 8.506 1.00 0.00 O ATOM 541 CB ILE A 38 -0.046 -2.681 6.566 1.00 0.00 C ATOM 542 CG1 ILE A 38 -0.559 -2.145 5.228 1.00 0.00 C ATOM 543 CG2 ILE A 38 -0.782 -2.023 7.723 1.00 0.00 C ATOM 544 CD1 ILE A 38 -1.991 -2.530 4.932 1.00 0.00 C ATOM 0 H ILE A 38 1.656 -3.878 5.172 1.00 0.00 H new ATOM 0 HA ILE A 38 1.681 -1.389 6.519 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.236 -3.754 6.603 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.476 -1.058 5.225 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.081 -2.516 4.428 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.853 -2.199 7.620 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.433 -2.447 8.664 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.588 -0.950 7.715 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.287 -2.116 3.968 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.077 -3.616 4.902 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.642 -2.136 5.712 1.00 0.00 H new ATOM 556 N ILE A 39 2.436 -1.850 8.834 1.00 0.00 N ATOM 557 CA ILE A 39 2.900 -2.083 10.196 1.00 0.00 C ATOM 558 C ILE A 39 1.842 -1.674 11.214 1.00 0.00 C ATOM 559 O ILE A 39 1.465 -2.460 12.083 1.00 0.00 O ATOM 560 CB ILE A 39 4.202 -1.314 10.487 1.00 0.00 C ATOM 561 CG1 ILE A 39 5.259 -1.639 9.430 1.00 0.00 C ATOM 562 CG2 ILE A 39 4.716 -1.650 11.879 1.00 0.00 C ATOM 563 CD1 ILE A 39 6.436 -0.688 9.440 1.00 0.00 C ATOM 0 H ILE A 39 2.544 -0.889 8.511 1.00 0.00 H new ATOM 0 HA ILE A 39 3.092 -3.152 10.285 1.00 0.00 H new ATOM 0 HB ILE A 39 3.992 -0.245 10.447 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.621 -2.654 9.590 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.794 -1.618 8.444 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.637 -1.099 12.070 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.967 -1.373 12.620 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.913 -2.720 11.946 1.00 0.00 H new ATOM 0 HD11 ILE A 39 7.145 -0.979 8.665 1.00 0.00 H new ATOM 0 HD12 ILE A 39 6.086 0.326 9.249 1.00 0.00 H new ATOM 0 HD13 ILE A 39 6.926 -0.726 10.413 1.00 0.00 H new ATOM 575 N SER A 40 1.365 -0.438 11.100 1.00 0.00 N ATOM 576 CA SER A 40 0.351 0.077 12.013 1.00 0.00 C ATOM 577 C SER A 40 -0.758 0.789 11.245 1.00 0.00 C ATOM 578 O SER A 40 -0.503 1.723 10.484 1.00 0.00 O ATOM 579 CB SER A 40 0.984 1.036 13.023 1.00 0.00 C ATOM 580 OG SER A 40 0.057 1.401 14.030 1.00 0.00 O ATOM 0 H SER A 40 1.664 0.225 10.385 1.00 0.00 H new ATOM 0 HA SER A 40 -0.084 -0.767 12.548 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.855 0.566 13.479 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.337 1.930 12.509 1.00 0.00 H new ATOM 0 HG SER A 40 0.486 2.013 14.664 1.00 0.00 H new ATOM 586 N LYS A 41 -1.992 0.342 11.451 1.00 0.00 N ATOM 587 CA LYS A 41 -3.144 0.935 10.781 1.00 0.00 C ATOM 588 C LYS A 41 -4.015 1.700 11.771 1.00 0.00 C ATOM 589 O LYS A 41 -4.791 1.120 12.531 1.00 0.00 O ATOM 590 CB LYS A 41 -3.972 -0.151 10.089 1.00 0.00 C ATOM 591 CG LYS A 41 -3.563 -0.402 8.648 1.00 0.00 C ATOM 592 CD LYS A 41 -4.342 -1.557 8.041 1.00 0.00 C ATOM 593 CE LYS A 41 -5.628 -1.077 7.384 1.00 0.00 C ATOM 594 NZ LYS A 41 -6.666 -2.145 7.352 1.00 0.00 N ATOM 0 H LYS A 41 -2.221 -0.430 12.077 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.776 1.636 10.032 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.879 -1.080 10.651 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.024 0.134 10.115 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.730 0.500 8.059 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.496 -0.619 8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.723 -2.067 7.303 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -4.578 -2.286 8.817 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.012 -0.213 7.926 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.415 -0.747 6.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.527 -1.779 6.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -6.309 -2.960 6.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.888 -2.443 8.323 1.00 0.00 H new ATOM 608 N PRO A 42 -3.887 3.035 11.764 1.00 0.00 N ATOM 609 CA PRO A 42 -4.656 3.909 12.655 1.00 0.00 C ATOM 610 C PRO A 42 -6.136 3.951 12.290 1.00 0.00 C ATOM 611 O PRO A 42 -6.544 3.535 11.205 1.00 0.00 O ATOM 612 CB PRO A 42 -4.015 5.283 12.446 1.00 0.00 C ATOM 613 CG PRO A 42 -3.421 5.220 11.081 1.00 0.00 C ATOM 614 CD PRO A 42 -2.981 3.795 10.886 1.00 0.00 C ATOM 0 HA PRO A 42 -4.627 3.563 13.688 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -4.755 6.080 12.519 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.254 5.484 13.200 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -4.150 5.510 10.324 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.578 5.905 10.990 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -3.075 3.484 9.846 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.937 3.655 11.167 1.00 0.00 H new ATOM 622 N PRO A 43 -6.961 4.465 13.214 1.00 0.00 N ATOM 623 CA PRO A 43 -8.408 4.574 13.011 1.00 0.00 C ATOM 624 C PRO A 43 -8.769 5.623 11.965 1.00 0.00 C ATOM 625 O PRO A 43 -9.856 5.590 11.388 1.00 0.00 O ATOM 626 CB PRO A 43 -8.929 4.992 14.388 1.00 0.00 C ATOM 627 CG PRO A 43 -7.776 5.674 15.039 1.00 0.00 C ATOM 628 CD PRO A 43 -6.543 4.980 14.529 1.00 0.00 C ATOM 0 HA PRO A 43 -8.839 3.643 12.641 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.786 5.660 14.301 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -9.256 4.128 14.967 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.758 6.735 14.789 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.843 5.603 16.125 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.702 5.668 14.442 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.230 4.176 15.195 1.00 0.00 H new ATOM 636 N MET A 44 -7.851 6.554 11.725 1.00 0.00 N ATOM 637 CA MET A 44 -8.073 7.611 10.746 1.00 0.00 C ATOM 638 C MET A 44 -6.747 8.187 10.258 1.00 0.00 C ATOM 639 O MET A 44 -5.722 8.064 10.926 1.00 0.00 O ATOM 640 CB MET A 44 -8.933 8.722 11.350 1.00 0.00 C ATOM 641 CG MET A 44 -8.223 9.522 12.430 1.00 0.00 C ATOM 642 SD MET A 44 -7.123 10.780 11.752 1.00 0.00 S ATOM 643 CE MET A 44 -7.757 12.251 12.554 1.00 0.00 C ATOM 0 H MET A 44 -6.947 6.597 12.195 1.00 0.00 H new ATOM 0 HA MET A 44 -8.597 7.179 9.894 1.00 0.00 H new ATOM 0 HB2 MET A 44 -9.248 9.399 10.556 1.00 0.00 H new ATOM 0 HB3 MET A 44 -9.837 8.282 11.771 1.00 0.00 H new ATOM 0 HG2 MET A 44 -8.965 10.000 13.070 1.00 0.00 H new ATOM 0 HG3 MET A 44 -7.648 8.844 13.061 1.00 0.00 H new ATOM 0 HE1 MET A 44 -7.178 13.118 12.235 1.00 0.00 H new ATOM 0 HE2 MET A 44 -8.803 12.393 12.280 1.00 0.00 H new ATOM 0 HE3 MET A 44 -7.677 12.139 13.635 1.00 0.00 H new ATOM 653 N GLY A 45 -6.776 8.818 9.087 1.00 0.00 N ATOM 654 CA GLY A 45 -5.570 9.403 8.530 1.00 0.00 C ATOM 655 C GLY A 45 -4.913 8.505 7.501 1.00 0.00 C ATOM 656 O GLY A 45 -5.587 7.926 6.648 1.00 0.00 O ATOM 0 H GLY A 45 -7.613 8.934 8.515 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.813 10.361 8.070 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.863 9.606 9.335 1.00 0.00 H new ATOM 660 N THR A 46 -3.590 8.390 7.577 1.00 0.00 N ATOM 661 CA THR A 46 -2.841 7.559 6.643 1.00 0.00 C ATOM 662 C THR A 46 -2.347 6.283 7.315 1.00 0.00 C ATOM 663 O THR A 46 -2.239 6.218 8.540 1.00 0.00 O ATOM 664 CB THR A 46 -1.634 8.318 6.059 1.00 0.00 C ATOM 665 OG1 THR A 46 -1.023 9.121 7.075 1.00 0.00 O ATOM 666 CG2 THR A 46 -2.061 9.202 4.897 1.00 0.00 C ATOM 0 H THR A 46 -3.016 8.862 8.276 1.00 0.00 H new ATOM 0 HA THR A 46 -3.524 7.299 5.834 1.00 0.00 H new ATOM 0 HB THR A 46 -0.915 7.585 5.693 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.615 9.912 6.665 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.192 9.728 4.501 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.500 8.585 4.113 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.797 9.927 5.243 1.00 0.00 H new ATOM 674 N TRP A 47 -2.048 5.272 6.508 1.00 0.00 N ATOM 675 CA TRP A 47 -1.565 3.998 7.026 1.00 0.00 C ATOM 676 C TRP A 47 -0.041 3.956 7.034 1.00 0.00 C ATOM 677 O TRP A 47 0.608 4.502 6.142 1.00 0.00 O ATOM 678 CB TRP A 47 -2.115 2.841 6.189 1.00 0.00 C ATOM 679 CG TRP A 47 -3.577 2.593 6.408 1.00 0.00 C ATOM 680 CD1 TRP A 47 -4.366 3.146 7.375 1.00 0.00 C ATOM 681 CD2 TRP A 47 -4.423 1.728 5.643 1.00 0.00 C ATOM 682 NE1 TRP A 47 -5.652 2.675 7.258 1.00 0.00 N ATOM 683 CE2 TRP A 47 -5.713 1.805 6.202 1.00 0.00 C ATOM 684 CE3 TRP A 47 -4.216 0.897 4.538 1.00 0.00 C ATOM 685 CZ2 TRP A 47 -6.789 1.082 5.694 1.00 0.00 C ATOM 686 CZ3 TRP A 47 -5.285 0.179 4.036 1.00 0.00 C ATOM 687 CH2 TRP A 47 -6.558 0.276 4.613 1.00 0.00 C ATOM 0 H TRP A 47 -2.132 5.310 5.492 1.00 0.00 H new ATOM 0 HA TRP A 47 -1.918 3.895 8.052 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.944 3.052 5.133 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.560 1.934 6.427 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -4.029 3.850 8.122 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -6.434 2.932 7.860 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.239 0.818 4.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.771 1.155 6.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.136 -0.468 3.184 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -7.373 -0.297 4.196 1.00 0.00 H new ATOM 698 N MET A 48 0.525 3.304 8.045 1.00 0.00 N ATOM 699 CA MET A 48 1.973 3.191 8.166 1.00 0.00 C ATOM 700 C MET A 48 2.470 1.887 7.549 1.00 0.00 C ATOM 701 O MET A 48 1.932 0.815 7.823 1.00 0.00 O ATOM 702 CB MET A 48 2.391 3.265 9.636 1.00 0.00 C ATOM 703 CG MET A 48 3.897 3.244 9.842 1.00 0.00 C ATOM 704 SD MET A 48 4.374 3.678 11.525 1.00 0.00 S ATOM 705 CE MET A 48 4.718 5.426 11.340 1.00 0.00 C ATOM 0 H MET A 48 0.002 2.846 8.792 1.00 0.00 H new ATOM 0 HA MET A 48 2.424 4.023 7.625 1.00 0.00 H new ATOM 0 HB2 MET A 48 1.985 4.176 10.075 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.947 2.427 10.174 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.278 2.251 9.605 1.00 0.00 H new ATOM 0 HG3 MET A 48 4.365 3.939 9.145 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.027 5.840 12.300 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.517 5.565 10.611 1.00 0.00 H new ATOM 0 HE3 MET A 48 3.820 5.939 10.996 1.00 0.00 H new ATOM 715 N GLY A 49 3.500 1.987 6.715 1.00 0.00 N ATOM 716 CA GLY A 49 4.051 0.808 6.072 1.00 0.00 C ATOM 717 C GLY A 49 5.525 0.959 5.749 1.00 0.00 C ATOM 718 O GLY A 49 6.042 2.075 5.683 1.00 0.00 O ATOM 0 H GLY A 49 3.963 2.863 6.473 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.911 -0.056 6.722 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.500 0.608 5.153 1.00 0.00 H new ATOM 722 N LEU A 50 6.203 -0.165 5.549 1.00 0.00 N ATOM 723 CA LEU A 50 7.627 -0.154 5.232 1.00 0.00 C ATOM 724 C LEU A 50 7.860 -0.466 3.758 1.00 0.00 C ATOM 725 O LEU A 50 7.523 -1.552 3.281 1.00 0.00 O ATOM 726 CB LEU A 50 8.372 -1.166 6.104 1.00 0.00 C ATOM 727 CG LEU A 50 9.888 -1.226 5.917 1.00 0.00 C ATOM 728 CD1 LEU A 50 10.568 -0.126 6.717 1.00 0.00 C ATOM 729 CD2 LEU A 50 10.422 -2.592 6.323 1.00 0.00 C ATOM 0 H LEU A 50 5.790 -1.096 5.601 1.00 0.00 H new ATOM 0 HA LEU A 50 8.011 0.845 5.437 1.00 0.00 H new ATOM 0 HB2 LEU A 50 8.164 -0.937 7.149 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.962 -2.157 5.907 1.00 0.00 H new ATOM 0 HG LEU A 50 10.111 -1.070 4.862 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.647 -0.184 6.572 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.208 0.846 6.378 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.337 -0.250 7.775 1.00 0.00 H new ATOM 0 HD21 LEU A 50 11.503 -2.616 6.183 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.187 -2.778 7.371 1.00 0.00 H new ATOM 0 HD23 LEU A 50 9.959 -3.362 5.706 1.00 0.00 H new ATOM 741 N LEU A 51 8.438 0.490 3.039 1.00 0.00 N ATOM 742 CA LEU A 51 8.719 0.316 1.618 1.00 0.00 C ATOM 743 C LEU A 51 10.086 0.889 1.259 1.00 0.00 C ATOM 744 O LEU A 51 10.373 2.053 1.534 1.00 0.00 O ATOM 745 CB LEU A 51 7.633 0.990 0.778 1.00 0.00 C ATOM 746 CG LEU A 51 7.960 1.194 -0.702 1.00 0.00 C ATOM 747 CD1 LEU A 51 7.788 -0.106 -1.471 1.00 0.00 C ATOM 748 CD2 LEU A 51 7.083 2.287 -1.296 1.00 0.00 C ATOM 0 H LEU A 51 8.721 1.394 3.417 1.00 0.00 H new ATOM 0 HA LEU A 51 8.726 -0.752 1.402 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.723 0.394 0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.412 1.962 1.218 1.00 0.00 H new ATOM 0 HG LEU A 51 9.001 1.506 -0.785 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.025 0.059 -2.522 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.458 -0.862 -1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 51 6.757 -0.448 -1.381 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.329 2.419 -2.350 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.035 2.004 -1.201 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.256 3.222 -0.763 1.00 0.00 H new ATOM 760 N ASN A 52 10.924 0.064 0.640 1.00 0.00 N ATOM 761 CA ASN A 52 12.260 0.490 0.241 1.00 0.00 C ATOM 762 C ASN A 52 13.103 0.850 1.461 1.00 0.00 C ATOM 763 O ASN A 52 13.813 1.855 1.462 1.00 0.00 O ATOM 764 CB ASN A 52 12.175 1.689 -0.706 1.00 0.00 C ATOM 765 CG ASN A 52 12.075 1.270 -2.160 1.00 0.00 C ATOM 766 OD1 ASN A 52 12.318 0.113 -2.503 1.00 0.00 O ATOM 767 ND2 ASN A 52 11.717 2.213 -3.024 1.00 0.00 N ATOM 0 H ASN A 52 10.701 -0.903 0.404 1.00 0.00 H new ATOM 0 HA ASN A 52 12.739 -0.340 -0.278 1.00 0.00 H new ATOM 0 HB2 ASN A 52 11.307 2.294 -0.444 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.055 2.318 -0.571 1.00 0.00 H new ATOM 0 HD21 ASN A 52 11.634 1.991 -4.016 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.525 3.159 -2.695 1.00 0.00 H new ATOM 774 N ASN A 53 13.020 0.022 2.497 1.00 0.00 N ATOM 775 CA ASN A 53 13.775 0.253 3.723 1.00 0.00 C ATOM 776 C ASN A 53 13.436 1.615 4.322 1.00 0.00 C ATOM 777 O ASN A 53 14.294 2.284 4.898 1.00 0.00 O ATOM 778 CB ASN A 53 15.277 0.165 3.446 1.00 0.00 C ATOM 779 CG ASN A 53 16.077 -0.160 4.692 1.00 0.00 C ATOM 780 OD1 ASN A 53 15.559 -0.754 5.638 1.00 0.00 O ATOM 781 ND2 ASN A 53 17.346 0.229 4.699 1.00 0.00 N ATOM 0 H ASN A 53 12.437 -0.815 2.512 1.00 0.00 H new ATOM 0 HA ASN A 53 13.499 -0.519 4.441 1.00 0.00 H new ATOM 0 HB2 ASN A 53 15.460 -0.599 2.691 1.00 0.00 H new ATOM 0 HB3 ASN A 53 15.623 1.112 3.032 1.00 0.00 H new ATOM 0 HD21 ASN A 53 17.933 0.038 5.511 1.00 0.00 H new ATOM 0 HD22 ASN A 53 17.734 0.719 3.893 1.00 0.00 H new ATOM 788 N LYS A 54 12.178 2.020 4.183 1.00 0.00 N ATOM 789 CA LYS A 54 11.723 3.300 4.711 1.00 0.00 C ATOM 790 C LYS A 54 10.243 3.243 5.078 1.00 0.00 C ATOM 791 O LYS A 54 9.405 2.862 4.261 1.00 0.00 O ATOM 792 CB LYS A 54 11.962 4.412 3.687 1.00 0.00 C ATOM 793 CG LYS A 54 11.542 5.788 4.174 1.00 0.00 C ATOM 794 CD LYS A 54 12.199 6.891 3.361 1.00 0.00 C ATOM 795 CE LYS A 54 11.497 7.094 2.027 1.00 0.00 C ATOM 796 NZ LYS A 54 10.393 8.089 2.126 1.00 0.00 N ATOM 0 H LYS A 54 11.455 1.479 3.708 1.00 0.00 H new ATOM 0 HA LYS A 54 12.295 3.516 5.613 1.00 0.00 H new ATOM 0 HB2 LYS A 54 13.021 4.435 3.428 1.00 0.00 H new ATOM 0 HB3 LYS A 54 11.416 4.177 2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 54 10.458 5.883 4.109 1.00 0.00 H new ATOM 0 HG3 LYS A 54 11.809 5.901 5.225 1.00 0.00 H new ATOM 0 HD2 LYS A 54 12.182 7.822 3.928 1.00 0.00 H new ATOM 0 HD3 LYS A 54 13.246 6.643 3.188 1.00 0.00 H new ATOM 0 HE2 LYS A 54 12.221 7.427 1.283 1.00 0.00 H new ATOM 0 HE3 LYS A 54 11.097 6.142 1.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 9.710 7.927 1.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 9.914 7.986 3.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 10.783 9.050 2.045 1.00 0.00 H new ATOM 810 N VAL A 55 9.929 3.625 6.312 1.00 0.00 N ATOM 811 CA VAL A 55 8.550 3.619 6.786 1.00 0.00 C ATOM 812 C VAL A 55 8.049 5.037 7.037 1.00 0.00 C ATOM 813 O VAL A 55 8.766 5.871 7.589 1.00 0.00 O ATOM 814 CB VAL A 55 8.406 2.798 8.082 1.00 0.00 C ATOM 815 CG1 VAL A 55 9.527 3.133 9.054 1.00 0.00 C ATOM 816 CG2 VAL A 55 7.046 3.043 8.718 1.00 0.00 C ATOM 0 H VAL A 55 10.611 3.942 7.001 1.00 0.00 H new ATOM 0 HA VAL A 55 7.948 3.158 6.003 1.00 0.00 H new ATOM 0 HB VAL A 55 8.480 1.740 7.832 1.00 0.00 H new ATOM 0 HG11 VAL A 55 9.409 2.544 9.963 1.00 0.00 H new ATOM 0 HG12 VAL A 55 10.488 2.902 8.595 1.00 0.00 H new ATOM 0 HG13 VAL A 55 9.489 4.194 9.302 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.961 2.456 9.632 1.00 0.00 H new ATOM 0 HG22 VAL A 55 6.941 4.102 8.956 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.261 2.748 8.022 1.00 0.00 H new ATOM 826 N GLY A 56 6.813 5.303 6.627 1.00 0.00 N ATOM 827 CA GLY A 56 6.236 6.622 6.817 1.00 0.00 C ATOM 828 C GLY A 56 4.721 6.600 6.798 1.00 0.00 C ATOM 829 O GLY A 56 4.091 5.953 7.636 1.00 0.00 O ATOM 0 H GLY A 56 6.201 4.629 6.167 1.00 0.00 H new ATOM 0 HA2 GLY A 56 6.578 7.032 7.767 1.00 0.00 H new ATOM 0 HA3 GLY A 56 6.596 7.289 6.034 1.00 0.00 H new ATOM 833 N THR A 57 4.132 7.310 5.841 1.00 0.00 N ATOM 834 CA THR A 57 2.681 7.372 5.719 1.00 0.00 C ATOM 835 C THR A 57 2.250 7.315 4.258 1.00 0.00 C ATOM 836 O THR A 57 2.865 7.940 3.394 1.00 0.00 O ATOM 837 CB THR A 57 2.118 8.655 6.359 1.00 0.00 C ATOM 838 OG1 THR A 57 2.596 9.806 5.653 1.00 0.00 O ATOM 839 CG2 THR A 57 2.517 8.750 7.824 1.00 0.00 C ATOM 0 H THR A 57 4.638 7.850 5.139 1.00 0.00 H new ATOM 0 HA THR A 57 2.282 6.506 6.247 1.00 0.00 H new ATOM 0 HB THR A 57 1.030 8.618 6.297 1.00 0.00 H new ATOM 0 HG1 THR A 57 2.232 10.617 6.065 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.108 9.664 8.254 1.00 0.00 H new ATOM 0 HG22 THR A 57 2.126 7.888 8.364 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.604 8.766 7.905 1.00 0.00 H new ATOM 847 N PHE A 58 1.188 6.562 3.988 1.00 0.00 N ATOM 848 CA PHE A 58 0.675 6.423 2.630 1.00 0.00 C ATOM 849 C PHE A 58 -0.847 6.303 2.634 1.00 0.00 C ATOM 850 O PHE A 58 -1.439 5.796 3.587 1.00 0.00 O ATOM 851 CB PHE A 58 1.293 5.200 1.951 1.00 0.00 C ATOM 852 CG PHE A 58 0.841 3.894 2.541 1.00 0.00 C ATOM 853 CD1 PHE A 58 1.450 3.385 3.677 1.00 0.00 C ATOM 854 CD2 PHE A 58 -0.191 3.177 1.959 1.00 0.00 C ATOM 855 CE1 PHE A 58 1.036 2.184 4.222 1.00 0.00 C ATOM 856 CE2 PHE A 58 -0.609 1.976 2.501 1.00 0.00 C ATOM 857 CZ PHE A 58 0.006 1.478 3.633 1.00 0.00 C ATOM 0 H PHE A 58 0.666 6.039 4.692 1.00 0.00 H new ATOM 0 HA PHE A 58 0.950 7.317 2.071 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.041 5.217 0.891 1.00 0.00 H new ATOM 0 HB3 PHE A 58 2.379 5.265 2.022 1.00 0.00 H new ATOM 0 HD1 PHE A 58 2.257 3.933 4.142 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.674 3.560 1.072 1.00 0.00 H new ATOM 0 HE1 PHE A 58 1.518 1.798 5.108 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -1.416 1.427 2.039 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.318 0.539 4.056 1.00 0.00 H new ATOM 867 N LYS A 59 -1.474 6.773 1.561 1.00 0.00 N ATOM 868 CA LYS A 59 -2.926 6.718 1.438 1.00 0.00 C ATOM 869 C LYS A 59 -3.389 5.309 1.081 1.00 0.00 C ATOM 870 O LYS A 59 -2.616 4.505 0.558 1.00 0.00 O ATOM 871 CB LYS A 59 -3.406 7.709 0.376 1.00 0.00 C ATOM 872 CG LYS A 59 -3.150 9.161 0.739 1.00 0.00 C ATOM 873 CD LYS A 59 -3.860 10.108 -0.214 1.00 0.00 C ATOM 874 CE LYS A 59 -3.580 11.562 0.133 1.00 0.00 C ATOM 875 NZ LYS A 59 -2.130 11.887 0.034 1.00 0.00 N ATOM 0 H LYS A 59 -0.999 7.196 0.764 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.358 6.990 2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -2.909 7.486 -0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.475 7.567 0.215 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.489 9.347 1.758 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -2.078 9.359 0.718 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -3.537 9.908 -1.235 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -4.934 9.925 -0.178 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -4.144 12.210 -0.538 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -3.930 11.768 1.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.005 12.919 0.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -1.627 11.484 0.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -1.743 11.484 -0.843 1.00 0.00 H new ATOM 889 N PHE A 60 -4.654 5.017 1.364 1.00 0.00 N ATOM 890 CA PHE A 60 -5.220 3.705 1.071 1.00 0.00 C ATOM 891 C PHE A 60 -5.878 3.691 -0.305 1.00 0.00 C ATOM 892 O PHE A 60 -5.659 2.778 -1.101 1.00 0.00 O ATOM 893 CB PHE A 60 -6.241 3.317 2.142 1.00 0.00 C ATOM 894 CG PHE A 60 -7.119 4.456 2.574 1.00 0.00 C ATOM 895 CD1 PHE A 60 -6.732 5.293 3.609 1.00 0.00 C ATOM 896 CD2 PHE A 60 -8.332 4.690 1.945 1.00 0.00 C ATOM 897 CE1 PHE A 60 -7.539 6.341 4.008 1.00 0.00 C ATOM 898 CE2 PHE A 60 -9.143 5.738 2.341 1.00 0.00 C ATOM 899 CZ PHE A 60 -8.745 6.565 3.373 1.00 0.00 C ATOM 0 H PHE A 60 -5.307 5.671 1.796 1.00 0.00 H new ATOM 0 HA PHE A 60 -4.408 2.978 1.072 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -6.867 2.511 1.760 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -5.713 2.926 3.012 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -5.790 5.124 4.109 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -8.647 4.047 1.137 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -7.227 6.985 4.817 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.086 5.909 1.844 1.00 0.00 H new ATOM 0 HZ PHE A 60 -9.376 7.385 3.683 1.00 0.00 H new ATOM 909 N ILE A 61 -6.686 4.710 -0.578 1.00 0.00 N ATOM 910 CA ILE A 61 -7.377 4.816 -1.857 1.00 0.00 C ATOM 911 C ILE A 61 -6.424 4.554 -3.019 1.00 0.00 C ATOM 912 O ILE A 61 -6.824 4.022 -4.055 1.00 0.00 O ATOM 913 CB ILE A 61 -8.019 6.204 -2.037 1.00 0.00 C ATOM 914 CG1 ILE A 61 -6.970 7.303 -1.852 1.00 0.00 C ATOM 915 CG2 ILE A 61 -9.166 6.389 -1.055 1.00 0.00 C ATOM 916 CD1 ILE A 61 -7.492 8.692 -2.144 1.00 0.00 C ATOM 0 H ILE A 61 -6.878 5.474 0.070 1.00 0.00 H new ATOM 0 HA ILE A 61 -8.162 4.060 -1.856 1.00 0.00 H new ATOM 0 HB ILE A 61 -8.418 6.275 -3.049 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -6.599 7.271 -0.828 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -6.122 7.098 -2.505 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -9.609 7.375 -1.195 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -9.922 5.623 -1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -8.790 6.302 -0.036 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -6.695 9.420 -1.992 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -7.837 8.741 -3.177 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -8.321 8.917 -1.474 1.00 0.00 H new ATOM 928 N TYR A 62 -5.163 4.929 -2.838 1.00 0.00 N ATOM 929 CA TYR A 62 -4.153 4.735 -3.872 1.00 0.00 C ATOM 930 C TYR A 62 -3.793 3.259 -4.012 1.00 0.00 C ATOM 931 O TYR A 62 -3.449 2.792 -5.098 1.00 0.00 O ATOM 932 CB TYR A 62 -2.899 5.549 -3.548 1.00 0.00 C ATOM 933 CG TYR A 62 -2.954 6.973 -4.052 1.00 0.00 C ATOM 934 CD1 TYR A 62 -3.536 7.979 -3.291 1.00 0.00 C ATOM 935 CD2 TYR A 62 -2.424 7.313 -5.291 1.00 0.00 C ATOM 936 CE1 TYR A 62 -3.589 9.281 -3.748 1.00 0.00 C ATOM 937 CE2 TYR A 62 -2.471 8.613 -5.756 1.00 0.00 C ATOM 938 CZ TYR A 62 -3.055 9.593 -4.981 1.00 0.00 C ATOM 939 OH TYR A 62 -3.105 10.889 -5.440 1.00 0.00 O ATOM 0 H TYR A 62 -4.816 5.369 -1.986 1.00 0.00 H new ATOM 0 HA TYR A 62 -4.568 5.080 -4.819 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -2.753 5.560 -2.468 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -2.031 5.052 -3.982 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -3.954 7.739 -2.325 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.967 6.548 -5.901 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -4.046 10.051 -3.144 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -2.053 8.860 -6.721 1.00 0.00 H new ATOM 0 HH TYR A 62 -2.684 10.940 -6.324 1.00 0.00 H new ATOM 949 N VAL A 63 -3.876 2.529 -2.904 1.00 0.00 N ATOM 950 CA VAL A 63 -3.561 1.105 -2.902 1.00 0.00 C ATOM 951 C VAL A 63 -4.809 0.267 -2.648 1.00 0.00 C ATOM 952 O VAL A 63 -5.898 0.803 -2.444 1.00 0.00 O ATOM 953 CB VAL A 63 -2.503 0.766 -1.836 1.00 0.00 C ATOM 954 CG1 VAL A 63 -1.247 1.599 -2.045 1.00 0.00 C ATOM 955 CG2 VAL A 63 -3.067 0.980 -0.439 1.00 0.00 C ATOM 0 H VAL A 63 -4.159 2.900 -1.997 1.00 0.00 H new ATOM 0 HA VAL A 63 -3.162 0.868 -3.888 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.234 -0.285 -1.938 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.511 1.345 -1.282 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.833 1.392 -3.032 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.496 2.658 -1.971 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.306 0.736 0.302 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.365 2.022 -0.323 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.934 0.336 -0.294 1.00 0.00 H new ATOM 965 N ASP A 64 -4.642 -1.051 -2.663 1.00 0.00 N ATOM 966 CA ASP A 64 -5.755 -1.964 -2.433 1.00 0.00 C ATOM 967 C ASP A 64 -5.317 -3.150 -1.578 1.00 0.00 C ATOM 968 O ASP A 64 -4.439 -3.919 -1.968 1.00 0.00 O ATOM 969 CB ASP A 64 -6.320 -2.461 -3.765 1.00 0.00 C ATOM 970 CG ASP A 64 -7.426 -1.569 -4.293 1.00 0.00 C ATOM 971 OD1 ASP A 64 -8.550 -1.633 -3.751 1.00 0.00 O ATOM 972 OD2 ASP A 64 -7.168 -0.807 -5.248 1.00 0.00 O ATOM 0 H ASP A 64 -3.747 -1.510 -2.832 1.00 0.00 H new ATOM 0 HA ASP A 64 -6.534 -1.420 -1.898 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -5.517 -2.513 -4.500 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -6.703 -3.474 -3.639 1.00 0.00 H new ATOM 977 N VAL A 65 -5.936 -3.291 -0.410 1.00 0.00 N ATOM 978 CA VAL A 65 -5.610 -4.383 0.500 1.00 0.00 C ATOM 979 C VAL A 65 -5.891 -5.737 -0.142 1.00 0.00 C ATOM 980 O VAL A 65 -7.007 -6.004 -0.590 1.00 0.00 O ATOM 981 CB VAL A 65 -6.406 -4.275 1.814 1.00 0.00 C ATOM 982 CG1 VAL A 65 -6.069 -5.434 2.740 1.00 0.00 C ATOM 983 CG2 VAL A 65 -6.133 -2.942 2.494 1.00 0.00 C ATOM 0 H VAL A 65 -6.665 -2.663 -0.072 1.00 0.00 H new ATOM 0 HA VAL A 65 -4.546 -4.303 0.721 1.00 0.00 H new ATOM 0 HB VAL A 65 -7.469 -4.326 1.579 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -6.641 -5.340 3.663 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -6.320 -6.375 2.251 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.004 -5.418 2.970 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -6.704 -2.883 3.421 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.069 -2.858 2.717 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -6.430 -2.128 1.832 1.00 0.00 H new ATOM 993 N LEU A 66 -4.873 -6.588 -0.184 1.00 0.00 N ATOM 994 CA LEU A 66 -5.010 -7.917 -0.772 1.00 0.00 C ATOM 995 C LEU A 66 -5.385 -8.946 0.290 1.00 0.00 C ATOM 996 O LEU A 66 -4.795 -8.981 1.370 1.00 0.00 O ATOM 997 CB LEU A 66 -3.708 -8.328 -1.460 1.00 0.00 C ATOM 998 CG LEU A 66 -3.194 -7.382 -2.547 1.00 0.00 C ATOM 999 CD1 LEU A 66 -1.707 -7.595 -2.781 1.00 0.00 C ATOM 1000 CD2 LEU A 66 -3.974 -7.581 -3.839 1.00 0.00 C ATOM 0 H LEU A 66 -3.943 -6.383 0.182 1.00 0.00 H new ATOM 0 HA LEU A 66 -5.809 -7.879 -1.513 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -2.934 -8.428 -0.699 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.850 -9.314 -1.902 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.344 -6.356 -2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -1.360 -6.913 -3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.162 -7.401 -1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -1.532 -8.624 -3.096 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -3.595 -6.900 -4.601 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.856 -8.609 -4.180 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -5.030 -7.376 -3.662 1.00 0.00 H new