USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 205 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 507 CYS SG : rot 50:sc= 0.488 USER MOD Set 1.2: A 510 CYS SG : rot -52:sc= 1.21 USER MOD Set 1.3: A 523 HIS : no HD1:sc= -0.576 K(o=-1.1,f=-6.2!) USER MOD Set 1.4: A 527 HIS : no HD1:sc= -2.19 X(o=-1.1,f=-1.5) USER MOD Single : A 503 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 512 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 515 SER OG : rot -47:sc= 0.858 USER MOD Single : A 517 HIS : no HD1:sc= -0.0193 X(o=-0.019,f=-0.35) USER MOD Single : A 521 ASN : amide:sc= -0.167 K(o=-0.17,f=-2.3!) USER MOD Single : A 522 GLN : amide:sc=-0.00227 X(o=-0.0023,f=0) USER MOD Single : A 528 THR OG1 : rot 180:sc= -0.521 USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 502 6.025 -13.616 -0.804 1.00 0.00 N ATOM 88 CA GLU A 502 5.874 -13.193 0.583 1.00 0.00 C ATOM 89 C GLU A 502 5.092 -11.885 0.671 1.00 0.00 C ATOM 90 O GLU A 502 5.352 -10.941 -0.076 1.00 0.00 O ATOM 91 CB GLU A 502 7.246 -13.024 1.240 1.00 0.00 C ATOM 92 CG GLU A 502 8.083 -14.292 1.234 1.00 0.00 C ATOM 93 CD GLU A 502 7.331 -15.491 1.777 1.00 0.00 C ATOM 94 OE1 GLU A 502 6.780 -15.389 2.893 1.00 0.00 O ATOM 95 OE2 GLU A 502 7.294 -16.531 1.087 1.00 0.00 O ATOM 0 HA GLU A 502 5.317 -13.966 1.113 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.793 -12.235 0.723 1.00 0.00 H new ATOM 0 HB3 GLU A 502 7.108 -12.694 2.270 1.00 0.00 H new ATOM 0 HG2 GLU A 502 8.408 -14.503 0.215 1.00 0.00 H new ATOM 0 HG3 GLU A 502 8.982 -14.132 1.829 1.00 0.00 H new ATOM 102 N LYS A 503 4.132 -11.838 1.588 1.00 0.00 N ATOM 103 CA LYS A 503 3.311 -10.648 1.777 1.00 0.00 C ATOM 104 C LYS A 503 3.206 -10.287 3.255 1.00 0.00 C ATOM 105 O LYS A 503 2.181 -10.506 3.901 1.00 0.00 O ATOM 106 CB LYS A 503 1.913 -10.870 1.194 1.00 0.00 C ATOM 107 CG LYS A 503 1.878 -10.859 -0.324 1.00 0.00 C ATOM 108 CD LYS A 503 0.510 -11.255 -0.853 1.00 0.00 C ATOM 109 CE LYS A 503 0.616 -11.993 -2.178 1.00 0.00 C ATOM 110 NZ LYS A 503 0.719 -11.054 -3.330 1.00 0.00 N ATOM 0 H LYS A 503 3.903 -12.611 2.213 1.00 0.00 H new ATOM 0 HA LYS A 503 3.790 -9.821 1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.527 -11.825 1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.245 -10.095 1.570 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.136 -9.864 -0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.631 -11.545 -0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.006 -11.888 -0.123 1.00 0.00 H new ATOM 0 HD3 LYS A 503 -0.104 -10.363 -0.980 1.00 0.00 H new ATOM 0 HE2 LYS A 503 1.489 -12.645 -2.162 1.00 0.00 H new ATOM 0 HE3 LYS A 503 -0.257 -12.633 -2.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 0.789 -11.596 -4.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 -0.126 -10.449 -3.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 1.566 -10.460 -3.219 1.00 0.00 H new ATOM 124 N PRO A 504 4.290 -9.720 3.805 1.00 0.00 N ATOM 125 CA PRO A 504 4.343 -9.315 5.213 1.00 0.00 C ATOM 126 C PRO A 504 3.447 -8.117 5.506 1.00 0.00 C ATOM 127 O PRO A 504 3.154 -7.817 6.664 1.00 0.00 O ATOM 128 CB PRO A 504 5.814 -8.946 5.420 1.00 0.00 C ATOM 129 CG PRO A 504 6.304 -8.567 4.066 1.00 0.00 C ATOM 130 CD PRO A 504 5.547 -9.430 3.095 1.00 0.00 C ATOM 0 HA PRO A 504 3.989 -10.103 5.878 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.920 -8.121 6.124 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.379 -9.785 5.825 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.127 -7.510 3.869 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.378 -8.732 3.979 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.366 -8.912 2.153 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.094 -10.342 2.857 1.00 0.00 H new ATOM 138 N PHE A 505 3.013 -7.437 4.451 1.00 0.00 N ATOM 139 CA PHE A 505 2.150 -6.270 4.595 1.00 0.00 C ATOM 140 C PHE A 505 0.716 -6.602 4.191 1.00 0.00 C ATOM 141 O PHE A 505 0.267 -6.239 3.103 1.00 0.00 O ATOM 142 CB PHE A 505 2.676 -5.111 3.747 1.00 0.00 C ATOM 143 CG PHE A 505 4.106 -4.756 4.038 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.441 -4.066 5.191 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.115 -5.113 3.158 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.757 -3.738 5.463 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.432 -4.788 3.424 1.00 0.00 C ATOM 148 CZ PHE A 505 6.753 -4.099 4.577 1.00 0.00 C ATOM 0 H PHE A 505 3.245 -7.674 3.486 1.00 0.00 H new ATOM 0 HA PHE A 505 2.154 -5.973 5.644 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.582 -5.371 2.693 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.051 -4.234 3.916 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.665 -3.781 5.886 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.870 -5.651 2.254 1.00 0.00 H new ATOM 0 HE1 PHE A 505 6.005 -3.201 6.366 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.209 -5.073 2.731 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.781 -3.843 4.786 1.00 0.00 H new ATOM 158 N ASP A 506 0.004 -7.294 5.073 1.00 0.00 N ATOM 159 CA ASP A 506 -1.379 -7.674 4.809 1.00 0.00 C ATOM 160 C ASP A 506 -2.339 -6.878 5.687 1.00 0.00 C ATOM 161 O ASP A 506 -2.233 -6.893 6.914 1.00 0.00 O ATOM 162 CB ASP A 506 -1.573 -9.172 5.049 1.00 0.00 C ATOM 163 CG ASP A 506 -0.771 -9.678 6.232 1.00 0.00 C ATOM 164 OD1 ASP A 506 -1.096 -9.295 7.375 1.00 0.00 O ATOM 165 OD2 ASP A 506 0.182 -10.456 6.015 1.00 0.00 O ATOM 0 H ASP A 506 0.361 -7.603 5.977 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.598 -7.449 3.765 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.630 -9.376 5.217 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.281 -9.721 4.154 1.00 0.00 H new ATOM 170 N CYS A 507 -3.275 -6.181 5.051 1.00 0.00 N ATOM 171 CA CYS A 507 -4.253 -5.377 5.774 1.00 0.00 C ATOM 172 C CYS A 507 -4.998 -6.221 6.804 1.00 0.00 C ATOM 173 O CYS A 507 -5.705 -7.166 6.452 1.00 0.00 O ATOM 174 CB CYS A 507 -5.249 -4.749 4.796 1.00 0.00 C ATOM 175 SG CYS A 507 -6.318 -3.475 5.541 1.00 0.00 S ATOM 0 H CYS A 507 -3.377 -6.157 4.036 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.719 -4.585 6.299 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.698 -4.306 3.967 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.877 -5.536 4.378 1.00 0.00 H new ATOM 0 HG CYS A 507 -5.586 -2.622 6.194 1.00 0.00 H new ATOM 180 N ILE A 508 -4.834 -5.873 8.075 1.00 0.00 N ATOM 181 CA ILE A 508 -5.492 -6.598 9.156 1.00 0.00 C ATOM 182 C ILE A 508 -6.924 -6.112 9.352 1.00 0.00 C ATOM 183 O ILE A 508 -7.712 -6.739 10.060 1.00 0.00 O ATOM 184 CB ILE A 508 -4.725 -6.448 10.483 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.657 -4.976 10.895 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.326 -7.032 10.355 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.144 -4.765 12.302 1.00 0.00 C ATOM 0 H ILE A 508 -4.252 -5.094 8.382 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.504 -7.650 8.869 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.259 -6.999 11.258 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -4.012 -4.442 10.198 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.651 -4.537 10.810 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.796 -6.918 11.301 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.395 -8.090 10.103 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.783 -6.506 9.570 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.123 -3.698 12.525 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.802 -5.271 13.009 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.137 -5.174 12.387 1.00 0.00 H new ATOM 199 N ASP A 509 -7.254 -4.992 8.718 1.00 0.00 N ATOM 200 CA ASP A 509 -8.593 -4.422 8.820 1.00 0.00 C ATOM 201 C ASP A 509 -9.602 -5.264 8.044 1.00 0.00 C ATOM 202 O ASP A 509 -10.660 -5.620 8.565 1.00 0.00 O ATOM 203 CB ASP A 509 -8.600 -2.985 8.297 1.00 0.00 C ATOM 204 CG ASP A 509 -7.466 -2.156 8.868 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.949 -2.520 9.944 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.096 -1.143 8.238 1.00 0.00 O ATOM 0 H ASP A 509 -6.613 -4.461 8.128 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.881 -4.419 9.871 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.526 -2.997 7.210 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.551 -2.515 8.547 1.00 0.00 H new ATOM 211 N CYS A 510 -9.269 -5.577 6.797 1.00 0.00 N ATOM 212 CA CYS A 510 -10.145 -6.375 5.948 1.00 0.00 C ATOM 213 C CYS A 510 -9.561 -7.766 5.718 1.00 0.00 C ATOM 214 O CYS A 510 -10.292 -8.751 5.633 1.00 0.00 O ATOM 215 CB CYS A 510 -10.366 -5.674 4.606 1.00 0.00 C ATOM 216 SG CYS A 510 -8.829 -5.281 3.710 1.00 0.00 S ATOM 0 H CYS A 510 -8.398 -5.290 6.351 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.103 -6.482 6.456 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.989 -6.308 3.975 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.920 -4.751 4.777 1.00 0.00 H new ATOM 0 HG CYS A 510 -8.023 -4.630 4.495 1.00 0.00 H new ATOM 221 N GLY A 511 -8.237 -7.837 5.618 1.00 0.00 N ATOM 222 CA GLY A 511 -7.576 -9.110 5.399 1.00 0.00 C ATOM 223 C GLY A 511 -6.901 -9.187 4.045 1.00 0.00 C ATOM 224 O GLY A 511 -6.641 -10.277 3.533 1.00 0.00 O ATOM 0 H GLY A 511 -7.610 -7.035 5.685 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.834 -9.270 6.181 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.307 -9.915 5.484 1.00 0.00 H new ATOM 228 N LYS A 512 -6.617 -8.029 3.460 1.00 0.00 N ATOM 229 CA LYS A 512 -5.968 -7.968 2.155 1.00 0.00 C ATOM 230 C LYS A 512 -4.477 -8.262 2.276 1.00 0.00 C ATOM 231 O LYS A 512 -3.953 -8.424 3.377 1.00 0.00 O ATOM 232 CB LYS A 512 -6.178 -6.591 1.522 1.00 0.00 C ATOM 233 CG LYS A 512 -7.369 -6.529 0.581 1.00 0.00 C ATOM 234 CD LYS A 512 -7.116 -5.578 -0.576 1.00 0.00 C ATOM 235 CE LYS A 512 -6.048 -6.115 -1.516 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.052 -5.404 -2.825 1.00 0.00 N ATOM 0 H LYS A 512 -6.826 -7.118 3.869 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.420 -8.727 1.516 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.312 -5.853 2.313 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.278 -6.311 0.974 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.581 -7.526 0.194 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.253 -6.207 1.132 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -8.042 -5.421 -1.128 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.807 -4.607 -0.189 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.068 -6.011 -1.050 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -6.212 -7.180 -1.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.310 -5.799 -3.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -6.978 -5.524 -3.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -5.871 -4.392 -2.671 1.00 0.00 H new ATOM 250 N ALA A 513 -3.797 -8.328 1.135 1.00 0.00 N ATOM 251 CA ALA A 513 -2.365 -8.598 1.114 1.00 0.00 C ATOM 252 C ALA A 513 -1.630 -7.594 0.232 1.00 0.00 C ATOM 253 O ALA A 513 -2.154 -7.149 -0.789 1.00 0.00 O ATOM 254 CB ALA A 513 -2.103 -10.018 0.632 1.00 0.00 C ATOM 0 H ALA A 513 -4.215 -8.198 0.214 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.986 -8.495 2.131 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -1.029 -10.206 0.621 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.589 -10.726 1.304 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.503 -10.140 -0.375 1.00 0.00 H new ATOM 260 N PHE A 514 -0.413 -7.242 0.633 1.00 0.00 N ATOM 261 CA PHE A 514 0.394 -6.289 -0.121 1.00 0.00 C ATOM 262 C PHE A 514 1.881 -6.584 0.047 1.00 0.00 C ATOM 263 O PHE A 514 2.324 -7.014 1.111 1.00 0.00 O ATOM 264 CB PHE A 514 0.091 -4.860 0.335 1.00 0.00 C ATOM 265 CG PHE A 514 -1.365 -4.500 0.253 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.215 -4.751 1.317 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.883 -3.910 -0.889 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.555 -4.421 1.244 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.222 -3.578 -0.968 1.00 0.00 C ATOM 270 CZ PHE A 514 -4.059 -3.833 0.100 1.00 0.00 C ATOM 0 H PHE A 514 0.036 -7.602 1.475 1.00 0.00 H new ATOM 0 HA PHE A 514 0.139 -6.388 -1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.430 -4.736 1.363 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.664 -4.163 -0.276 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.826 -5.210 2.214 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.233 -3.707 -1.727 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.208 -4.623 2.081 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.613 -3.120 -1.864 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.106 -3.573 0.041 1.00 0.00 H new ATOM 280 N SER A 515 2.648 -6.349 -1.014 1.00 0.00 N ATOM 281 CA SER A 515 4.085 -6.594 -0.987 1.00 0.00 C ATOM 282 C SER A 515 4.856 -5.284 -0.855 1.00 0.00 C ATOM 283 O SER A 515 5.975 -5.157 -1.353 1.00 0.00 O ATOM 284 CB SER A 515 4.522 -7.330 -2.255 1.00 0.00 C ATOM 285 OG SER A 515 5.897 -7.670 -2.199 1.00 0.00 O ATOM 0 H SER A 515 2.298 -5.990 -1.902 1.00 0.00 H new ATOM 0 HA SER A 515 4.307 -7.216 -0.120 1.00 0.00 H new ATOM 0 HB2 SER A 515 3.925 -8.234 -2.379 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.334 -6.703 -3.126 1.00 0.00 H new ATOM 0 HG SER A 515 6.415 -6.890 -1.911 1.00 0.00 H new ATOM 291 N ASP A 516 4.250 -4.314 -0.180 1.00 0.00 N ATOM 292 CA ASP A 516 4.879 -3.013 0.020 1.00 0.00 C ATOM 293 C ASP A 516 4.137 -2.209 1.083 1.00 0.00 C ATOM 294 O ASP A 516 2.911 -2.096 1.048 1.00 0.00 O ATOM 295 CB ASP A 516 4.916 -2.233 -1.295 1.00 0.00 C ATOM 296 CG ASP A 516 6.201 -2.459 -2.067 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.265 -2.585 -1.425 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.142 -2.511 -3.313 1.00 0.00 O ATOM 0 H ASP A 516 3.324 -4.403 0.238 1.00 0.00 H new ATOM 0 HA ASP A 516 5.900 -3.179 0.363 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.068 -2.528 -1.913 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.803 -1.169 -1.086 1.00 0.00 H new ATOM 303 N HIS A 517 4.888 -1.651 2.028 1.00 0.00 N ATOM 304 CA HIS A 517 4.302 -0.857 3.101 1.00 0.00 C ATOM 305 C HIS A 517 3.384 0.224 2.538 1.00 0.00 C ATOM 306 O HIS A 517 2.208 0.301 2.896 1.00 0.00 O ATOM 307 CB HIS A 517 5.401 -0.218 3.950 1.00 0.00 C ATOM 308 CG HIS A 517 4.955 1.011 4.681 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.432 2.273 4.392 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.069 1.168 5.692 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.860 3.151 5.196 1.00 0.00 C ATOM 312 NE2 HIS A 517 4.028 2.507 5.994 1.00 0.00 N ATOM 0 H HIS A 517 5.904 -1.735 2.072 1.00 0.00 H new ATOM 0 HA HIS A 517 3.709 -1.522 3.729 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.762 -0.950 4.673 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.243 0.037 3.307 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.500 0.386 6.172 1.00 0.00 H new ATOM 0 HE1 HIS A 517 5.042 4.216 5.200 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.449 2.934 6.717 1.00 0.00 H new ATOM 320 N ILE A 518 3.929 1.056 1.658 1.00 0.00 N ATOM 321 CA ILE A 518 3.159 2.132 1.046 1.00 0.00 C ATOM 322 C ILE A 518 1.855 1.606 0.454 1.00 0.00 C ATOM 323 O ILE A 518 0.793 2.197 0.643 1.00 0.00 O ATOM 324 CB ILE A 518 3.963 2.842 -0.059 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.251 3.433 0.516 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.120 3.927 -0.713 1.00 0.00 C ATOM 327 CD1 ILE A 518 5.015 4.403 1.654 1.00 0.00 C ATOM 0 H ILE A 518 4.901 1.006 1.352 1.00 0.00 H new ATOM 0 HA ILE A 518 2.934 2.848 1.836 1.00 0.00 H new ATOM 0 HB ILE A 518 4.231 2.110 -0.820 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.889 2.622 0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.794 3.944 -0.279 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.702 4.420 -1.492 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.229 3.479 -1.154 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.824 4.660 0.038 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.972 4.783 2.013 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.403 5.234 1.303 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.500 3.892 2.467 1.00 0.00 H new ATOM 339 N GLY A 519 1.945 0.491 -0.264 1.00 0.00 N ATOM 340 CA GLY A 519 0.766 -0.097 -0.872 1.00 0.00 C ATOM 341 C GLY A 519 -0.296 -0.454 0.149 1.00 0.00 C ATOM 342 O GLY A 519 -1.491 -0.293 -0.104 1.00 0.00 O ATOM 0 H GLY A 519 2.813 -0.016 -0.436 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.348 0.601 -1.597 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.053 -0.993 -1.422 1.00 0.00 H new ATOM 346 N LEU A 520 0.138 -0.943 1.305 1.00 0.00 N ATOM 347 CA LEU A 520 -0.784 -1.326 2.369 1.00 0.00 C ATOM 348 C LEU A 520 -1.407 -0.095 3.020 1.00 0.00 C ATOM 349 O LEU A 520 -2.628 0.046 3.061 1.00 0.00 O ATOM 350 CB LEU A 520 -0.058 -2.163 3.424 1.00 0.00 C ATOM 351 CG LEU A 520 -0.768 -2.309 4.770 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.169 -2.868 4.577 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.039 -3.198 5.705 1.00 0.00 C ATOM 0 H LEU A 520 1.123 -1.084 1.530 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.582 -1.923 1.927 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.111 -3.159 3.015 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.922 -1.720 3.599 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.853 -1.321 5.223 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.659 -2.965 5.546 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.746 -2.193 3.945 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.108 -3.847 4.102 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.481 -3.291 6.658 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.156 -4.185 5.258 1.00 0.00 H new ATOM 0 HD23 LEU A 520 1.022 -2.756 5.870 1.00 0.00 H new ATOM 365 N ASN A 521 -0.558 0.794 3.525 1.00 0.00 N ATOM 366 CA ASN A 521 -1.025 2.014 4.172 1.00 0.00 C ATOM 367 C ASN A 521 -1.968 2.789 3.257 1.00 0.00 C ATOM 368 O ASN A 521 -3.024 3.252 3.687 1.00 0.00 O ATOM 369 CB ASN A 521 0.163 2.896 4.563 1.00 0.00 C ATOM 370 CG ASN A 521 -0.095 3.684 5.833 1.00 0.00 C ATOM 371 OD1 ASN A 521 -0.963 3.330 6.630 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.661 4.758 6.026 1.00 0.00 N ATOM 0 H ASN A 521 0.457 0.692 3.499 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.571 1.731 5.072 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.046 2.272 4.699 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.383 3.586 3.749 1.00 0.00 H new ATOM 0 HD21 ASN A 521 0.534 5.327 6.863 1.00 0.00 H new ATOM 0 HD22 ASN A 521 1.369 5.014 5.338 1.00 0.00 H new ATOM 379 N GLN A 522 -1.578 2.925 1.993 1.00 0.00 N ATOM 380 CA GLN A 522 -2.389 3.644 1.018 1.00 0.00 C ATOM 381 C GLN A 522 -3.762 2.996 0.869 1.00 0.00 C ATOM 382 O GLN A 522 -4.727 3.648 0.465 1.00 0.00 O ATOM 383 CB GLN A 522 -1.680 3.681 -0.337 1.00 0.00 C ATOM 384 CG GLN A 522 -0.703 4.837 -0.480 1.00 0.00 C ATOM 385 CD GLN A 522 -0.718 5.445 -1.869 1.00 0.00 C ATOM 386 OE1 GLN A 522 -0.842 6.660 -2.025 1.00 0.00 O ATOM 387 NE2 GLN A 522 -0.590 4.602 -2.886 1.00 0.00 N ATOM 0 H GLN A 522 -0.707 2.547 1.621 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.526 4.664 1.377 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.144 2.743 -0.483 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.428 3.748 -1.127 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.947 5.607 0.252 1.00 0.00 H new ATOM 0 HG3 GLN A 522 0.304 4.487 -0.251 1.00 0.00 H new ATOM 0 HE21 GLN A 522 -0.490 3.602 -2.710 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -0.592 4.954 -3.843 1.00 0.00 H new ATOM 396 N HIS A 523 -3.844 1.711 1.196 1.00 0.00 N ATOM 397 CA HIS A 523 -5.099 0.975 1.099 1.00 0.00 C ATOM 398 C HIS A 523 -5.916 1.121 2.379 1.00 0.00 C ATOM 399 O HIS A 523 -7.146 1.121 2.346 1.00 0.00 O ATOM 400 CB HIS A 523 -4.828 -0.504 0.819 1.00 0.00 C ATOM 401 CG HIS A 523 -5.982 -1.398 1.154 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.997 -1.682 0.264 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.278 -2.074 2.288 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.868 -2.493 0.838 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.455 -2.747 2.066 1.00 0.00 N ATOM 0 H HIS A 523 -3.056 1.157 1.531 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.673 1.394 0.273 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.578 -0.626 -0.235 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.956 -0.820 1.392 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.697 -2.083 3.198 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.766 -2.882 0.380 1.00 0.00 H new ATOM 0 HE2 HIS A 523 -7.932 -3.346 2.740 1.00 0.00 H new ATOM 413 N ARG A 524 -5.222 1.246 3.506 1.00 0.00 N ATOM 414 CA ARG A 524 -5.883 1.391 4.798 1.00 0.00 C ATOM 415 C ARG A 524 -6.673 2.695 4.860 1.00 0.00 C ATOM 416 O ARG A 524 -7.515 2.880 5.740 1.00 0.00 O ATOM 417 CB ARG A 524 -4.854 1.351 5.928 1.00 0.00 C ATOM 418 CG ARG A 524 -4.522 -0.055 6.400 1.00 0.00 C ATOM 419 CD ARG A 524 -3.112 -0.135 6.965 1.00 0.00 C ATOM 420 NE ARG A 524 -2.963 0.658 8.181 1.00 0.00 N ATOM 421 CZ ARG A 524 -3.364 0.249 9.380 1.00 0.00 C ATOM 422 NH1 ARG A 524 -3.934 -0.940 9.521 1.00 0.00 N ATOM 423 NH2 ARG A 524 -3.194 1.028 10.440 1.00 0.00 N ATOM 0 H ARG A 524 -4.203 1.250 3.551 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.577 0.559 4.919 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.939 1.838 5.592 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.231 1.929 6.772 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.238 -0.363 7.162 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.622 -0.752 5.568 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.866 -1.175 7.178 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.401 0.214 6.216 1.00 0.00 H new ATOM 0 HE ARG A 524 -2.527 1.577 8.106 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -4.065 -1.542 8.708 1.00 0.00 H new ATOM 0 HH12 ARG A 524 -4.241 -1.252 10.442 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.755 1.943 10.336 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -3.502 0.712 11.360 1.00 0.00 H new ATOM 437 N ARG A 525 -6.396 3.595 3.923 1.00 0.00 N ATOM 438 CA ARG A 525 -7.079 4.882 3.873 1.00 0.00 C ATOM 439 C ARG A 525 -8.592 4.692 3.829 1.00 0.00 C ATOM 440 O ARG A 525 -9.349 5.564 4.257 1.00 0.00 O ATOM 441 CB ARG A 525 -6.619 5.680 2.652 1.00 0.00 C ATOM 442 CG ARG A 525 -5.111 5.849 2.567 1.00 0.00 C ATOM 443 CD ARG A 525 -4.717 6.780 1.431 1.00 0.00 C ATOM 444 NE ARG A 525 -3.556 7.598 1.771 1.00 0.00 N ATOM 445 CZ ARG A 525 -3.577 8.560 2.688 1.00 0.00 C ATOM 446 NH1 ARG A 525 -4.694 8.821 3.353 1.00 0.00 N ATOM 447 NH2 ARG A 525 -2.480 9.261 2.941 1.00 0.00 N ATOM 0 H ARG A 525 -5.703 3.457 3.188 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.825 5.436 4.777 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.972 5.182 1.749 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.086 6.665 2.675 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.735 6.245 3.510 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.643 4.876 2.420 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -4.498 6.192 0.540 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.558 7.429 1.186 1.00 0.00 H new ATOM 0 HE ARG A 525 -2.681 7.421 1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -5.539 8.283 3.161 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -4.708 9.560 4.056 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -1.619 9.062 2.432 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -2.497 9.999 3.645 1.00 0.00 H new ATOM 461 N ILE A 526 -9.026 3.549 3.310 1.00 0.00 N ATOM 462 CA ILE A 526 -10.448 3.246 3.211 1.00 0.00 C ATOM 463 C ILE A 526 -11.041 2.942 4.583 1.00 0.00 C ATOM 464 O ILE A 526 -12.227 3.172 4.823 1.00 0.00 O ATOM 465 CB ILE A 526 -10.705 2.049 2.277 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.262 0.746 2.947 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.979 2.244 0.954 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.402 -0.469 2.057 1.00 0.00 C ATOM 0 H ILE A 526 -8.413 2.817 2.951 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.931 4.130 2.796 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.775 1.987 2.077 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.221 0.842 3.256 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.851 0.594 3.852 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.170 1.390 0.305 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.338 3.154 0.472 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.908 2.329 1.136 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.070 -1.356 2.597 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.446 -0.590 1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.791 -0.338 1.164 1.00 0.00 H new ATOM 480 N HIS A 527 -10.209 2.426 5.481 1.00 0.00 N ATOM 481 CA HIS A 527 -10.650 2.093 6.831 1.00 0.00 C ATOM 482 C HIS A 527 -10.421 3.264 7.782 1.00 0.00 C ATOM 483 O HIS A 527 -11.291 3.607 8.584 1.00 0.00 O ATOM 484 CB HIS A 527 -9.913 0.855 7.341 1.00 0.00 C ATOM 485 CG HIS A 527 -9.912 -0.285 6.369 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.064 -0.915 5.948 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.891 -0.906 5.733 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.752 -1.876 5.097 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.439 -1.891 4.949 1.00 0.00 N ATOM 0 H HIS A 527 -9.225 2.229 5.299 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.719 1.881 6.795 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.883 1.125 7.572 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.373 0.527 8.273 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.841 -0.671 5.825 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.451 -2.537 4.606 1.00 0.00 H new ATOM 0 HE2 HIS A 527 -8.917 -2.531 4.350 1.00 0.00 H new ATOM 497 N THR A 528 -9.244 3.875 7.688 1.00 0.00 N ATOM 498 CA THR A 528 -8.899 5.006 8.540 1.00 0.00 C ATOM 499 C THR A 528 -9.703 6.244 8.162 1.00 0.00 C ATOM 500 O THR A 528 -9.956 7.111 8.998 1.00 0.00 O ATOM 501 CB THR A 528 -7.397 5.336 8.455 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.029 5.595 7.095 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.559 4.192 9.004 1.00 0.00 C ATOM 0 H THR A 528 -8.513 3.605 7.030 1.00 0.00 H new ATOM 0 HA THR A 528 -9.142 4.717 9.563 1.00 0.00 H new ATOM 0 HB THR A 528 -7.208 6.224 9.058 1.00 0.00 H new ATOM 0 HG1 THR A 528 -6.073 5.806 7.049 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.502 4.449 8.933 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.821 4.017 10.048 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.753 3.289 8.425 1.00 0.00 H new