USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 248 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 436 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 450 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 449 ASN : amide:sc= -0.876 K(o=-0.88,f=-15!) USER MOD Set 2.2: A 452 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 447 TYR OH : rot 62:sc= 1.22 USER MOD Set 3.2: A 459 LYS NZ :NH3+ -178:sc= 1.25 (180deg=1.2) USER MOD Set 4.1: A 439 LYS NZ :NH3+ -158:sc= -0.161 (180deg=-3.41!) USER MOD Set 4.2: A 445 THR OG1 : rot 160:sc= 0.634 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 106:sc= 0.8 USER MOD Single : A 444 LYS NZ :NH3+ 159:sc= 1.06 (180deg=0.773) USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 455 SER OG : rot 180:sc= -0.27 USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 461 GLN : amide:sc= -1.22 X(o=-1.2,f=-1.3) USER MOD Single : A 464 LYS NZ :NH3+ -169:sc=-0.00532 (180deg=-0.19) USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 435 5.253 3.667 -0.500 1.00 15.00 N ATOM 87 CA TRP A 435 4.065 2.841 -0.643 1.00 15.00 C ATOM 88 C TRP A 435 3.971 2.320 -2.072 1.00 15.00 C ATOM 89 O TRP A 435 3.923 3.098 -3.023 1.00 15.00 O ATOM 90 CB TRP A 435 2.808 3.640 -0.296 1.00 15.00 C ATOM 91 CG TRP A 435 2.711 4.027 1.149 1.00 15.00 C ATOM 92 CD1 TRP A 435 3.026 5.236 1.701 1.00 15.00 C ATOM 93 CD2 TRP A 435 2.263 3.198 2.228 1.00 15.00 C ATOM 94 NE1 TRP A 435 2.800 5.209 3.057 1.00 15.00 N ATOM 95 CE2 TRP A 435 2.333 3.969 3.402 1.00 15.00 C ATOM 96 CE3 TRP A 435 1.808 1.878 2.311 1.00 15.00 C ATOM 97 CZ2 TRP A 435 1.965 3.464 4.647 1.00 15.00 C ATOM 98 CZ3 TRP A 435 1.444 1.379 3.548 1.00 15.00 C ATOM 99 CH2 TRP A 435 1.523 2.170 4.700 1.00 15.00 C ATOM 0 HA TRP A 435 4.140 1.999 0.046 1.00 15.00 H new ATOM 0 HB2 TRP A 435 2.784 4.543 -0.906 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.930 3.051 -0.564 1.00 15.00 H new ATOM 0 HD1 TRP A 435 3.398 6.089 1.152 1.00 15.00 H new ATOM 0 HE1 TRP A 435 2.955 5.985 3.700 1.00 15.00 H new ATOM 0 HE3 TRP A 435 1.742 1.261 1.427 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 2.026 4.072 5.538 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.092 0.361 3.627 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.229 1.750 5.651 1.00 15.00 H new ATOM 110 N THR A 436 3.956 1.007 -2.223 1.00 15.00 N ATOM 111 CA THR A 436 3.905 0.398 -3.545 1.00 15.00 C ATOM 112 C THR A 436 2.818 -0.668 -3.609 1.00 15.00 C ATOM 113 O THR A 436 2.820 -1.612 -2.822 1.00 15.00 O ATOM 114 CB THR A 436 5.265 -0.226 -3.909 1.00 15.00 C ATOM 115 OG1 THR A 436 6.296 0.761 -3.764 1.00 15.00 O ATOM 116 CG2 THR A 436 5.265 -0.758 -5.336 1.00 15.00 C ATOM 0 H THR A 436 3.978 0.342 -1.450 1.00 15.00 H new ATOM 0 HA THR A 436 3.671 1.183 -4.264 1.00 15.00 H new ATOM 0 HB THR A 436 5.450 -1.062 -3.235 1.00 15.00 H new ATOM 0 HG1 THR A 436 7.163 0.365 -3.994 1.00 15.00 H new ATOM 0 HG21 THR A 436 6.239 -1.192 -5.562 1.00 15.00 H new ATOM 0 HG22 THR A 436 4.494 -1.522 -5.440 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.062 0.059 -6.029 1.00 15.00 H new ATOM 124 N GLU A 437 1.886 -0.514 -4.538 1.00 15.00 N ATOM 125 CA GLU A 437 0.802 -1.472 -4.672 1.00 15.00 C ATOM 126 C GLU A 437 1.097 -2.490 -5.755 1.00 15.00 C ATOM 127 O GLU A 437 1.496 -2.144 -6.867 1.00 15.00 O ATOM 128 CB GLU A 437 -0.533 -0.780 -4.967 1.00 15.00 C ATOM 129 CG GLU A 437 -0.545 0.042 -6.248 1.00 15.00 C ATOM 130 CD GLU A 437 -1.939 0.188 -6.827 1.00 15.00 C ATOM 131 OE1 GLU A 437 -2.718 1.031 -6.330 1.00 15.00 O ATOM 132 OE2 GLU A 437 -2.269 -0.554 -7.776 1.00 15.00 O ATOM 0 H GLU A 437 1.859 0.258 -5.204 1.00 15.00 H new ATOM 0 HA GLU A 437 0.720 -1.988 -3.715 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -1.315 -1.537 -5.028 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -0.784 -0.129 -4.130 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.133 1.031 -6.046 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.104 -0.430 -6.985 1.00 15.00 H new ATOM 139 N TYR A 438 0.899 -3.751 -5.419 1.00 15.00 N ATOM 140 CA TYR A 438 0.969 -4.809 -6.400 1.00 15.00 C ATOM 141 C TYR A 438 -0.435 -5.125 -6.896 1.00 15.00 C ATOM 142 O TYR A 438 -1.264 -5.659 -6.156 1.00 15.00 O ATOM 143 CB TYR A 438 1.629 -6.060 -5.819 1.00 15.00 C ATOM 144 CG TYR A 438 3.100 -5.891 -5.502 1.00 15.00 C ATOM 145 CD1 TYR A 438 4.067 -6.104 -6.477 1.00 15.00 C ATOM 146 CD2 TYR A 438 3.523 -5.529 -4.228 1.00 15.00 C ATOM 147 CE1 TYR A 438 5.412 -5.961 -6.193 1.00 15.00 C ATOM 148 CE2 TYR A 438 4.868 -5.381 -3.937 1.00 15.00 C ATOM 149 CZ TYR A 438 5.807 -5.600 -4.923 1.00 15.00 C ATOM 150 OH TYR A 438 7.149 -5.460 -4.636 1.00 15.00 O ATOM 0 H TYR A 438 0.688 -4.064 -4.471 1.00 15.00 H new ATOM 0 HA TYR A 438 1.584 -4.475 -7.236 1.00 15.00 H new ATOM 0 HB2 TYR A 438 1.102 -6.346 -4.909 1.00 15.00 H new ATOM 0 HB3 TYR A 438 1.513 -6.881 -6.526 1.00 15.00 H new ATOM 0 HD1 TYR A 438 3.762 -6.386 -7.474 1.00 15.00 H new ATOM 0 HD2 TYR A 438 2.790 -5.361 -3.453 1.00 15.00 H new ATOM 0 HE1 TYR A 438 6.150 -6.131 -6.963 1.00 15.00 H new ATOM 0 HE2 TYR A 438 5.180 -5.096 -2.943 1.00 15.00 H new ATOM 0 HH TYR A 438 7.257 -5.201 -3.697 1.00 15.00 H new ATOM 160 N LYS A 439 -0.704 -4.734 -8.130 1.00 15.00 N ATOM 161 CA LYS A 439 -1.997 -4.954 -8.754 1.00 15.00 C ATOM 162 C LYS A 439 -1.964 -6.229 -9.588 1.00 15.00 C ATOM 163 O LYS A 439 -1.209 -6.326 -10.557 1.00 15.00 O ATOM 164 CB LYS A 439 -2.352 -3.749 -9.636 1.00 15.00 C ATOM 165 CG LYS A 439 -3.576 -3.953 -10.519 1.00 15.00 C ATOM 166 CD LYS A 439 -4.889 -3.841 -9.756 1.00 15.00 C ATOM 167 CE LYS A 439 -5.262 -2.391 -9.462 1.00 15.00 C ATOM 168 NZ LYS A 439 -4.520 -1.832 -8.301 1.00 15.00 N ATOM 0 H LYS A 439 -0.031 -4.254 -8.728 1.00 15.00 H new ATOM 0 HA LYS A 439 -2.757 -5.066 -7.981 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -2.521 -2.883 -8.996 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.497 -3.514 -10.270 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -3.565 -3.215 -11.321 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -3.518 -4.935 -10.988 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -5.685 -4.309 -10.335 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -4.811 -4.392 -8.819 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -5.061 -1.782 -10.344 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -6.333 -2.328 -9.268 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -5.044 -1.022 -7.911 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -4.419 -2.564 -7.569 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -3.578 -1.518 -8.610 1.00 15.00 H new ATOM 182 N THR A 440 -2.767 -7.207 -9.207 1.00 15.00 N ATOM 183 CA THR A 440 -2.836 -8.457 -9.941 1.00 15.00 C ATOM 184 C THR A 440 -3.902 -8.372 -11.026 1.00 15.00 C ATOM 185 O THR A 440 -4.881 -7.630 -10.892 1.00 15.00 O ATOM 186 CB THR A 440 -3.136 -9.657 -9.021 1.00 15.00 C ATOM 187 OG1 THR A 440 -4.470 -9.574 -8.512 1.00 15.00 O ATOM 188 CG2 THR A 440 -2.152 -9.715 -7.863 1.00 15.00 C ATOM 0 H THR A 440 -3.380 -7.159 -8.393 1.00 15.00 H new ATOM 0 HA THR A 440 -1.857 -8.617 -10.392 1.00 15.00 H new ATOM 0 HB THR A 440 -3.032 -10.566 -9.614 1.00 15.00 H new ATOM 0 HG1 THR A 440 -5.036 -10.229 -8.971 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.386 -10.571 -7.229 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.139 -9.817 -8.251 1.00 15.00 H new ATOM 0 HG23 THR A 440 -2.225 -8.799 -7.277 1.00 15.00 H new ATOM 196 N ALA A 441 -3.691 -9.108 -12.109 1.00 15.00 N ATOM 197 CA ALA A 441 -4.612 -9.117 -13.241 1.00 15.00 C ATOM 198 C ALA A 441 -6.013 -9.568 -12.830 1.00 15.00 C ATOM 199 O ALA A 441 -7.007 -9.150 -13.426 1.00 15.00 O ATOM 200 CB ALA A 441 -4.074 -10.015 -14.344 1.00 15.00 C ATOM 0 H ALA A 441 -2.880 -9.714 -12.229 1.00 15.00 H new ATOM 0 HA ALA A 441 -4.691 -8.095 -13.612 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -4.768 -10.015 -15.184 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -3.104 -9.644 -14.675 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -3.963 -11.031 -13.965 1.00 15.00 H new ATOM 206 N ASP A 442 -6.091 -10.419 -11.814 1.00 15.00 N ATOM 207 CA ASP A 442 -7.376 -10.948 -11.359 1.00 15.00 C ATOM 208 C ASP A 442 -8.061 -9.990 -10.375 1.00 15.00 C ATOM 209 O ASP A 442 -9.107 -10.310 -9.805 1.00 15.00 O ATOM 210 CB ASP A 442 -7.201 -12.339 -10.737 1.00 15.00 C ATOM 211 CG ASP A 442 -6.635 -12.309 -9.333 1.00 15.00 C ATOM 212 OD1 ASP A 442 -5.457 -11.929 -9.166 1.00 15.00 O ATOM 213 OD2 ASP A 442 -7.360 -12.697 -8.394 1.00 15.00 O ATOM 0 H ASP A 442 -5.284 -10.758 -11.290 1.00 15.00 H new ATOM 0 HA ASP A 442 -8.024 -11.042 -12.231 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -8.167 -12.844 -10.720 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -6.543 -12.932 -11.372 1.00 15.00 H new ATOM 218 N GLY A 443 -7.473 -8.814 -10.189 1.00 15.00 N ATOM 219 CA GLY A 443 -8.141 -7.756 -9.447 1.00 15.00 C ATOM 220 C GLY A 443 -7.858 -7.763 -7.955 1.00 15.00 C ATOM 221 O GLY A 443 -8.736 -7.439 -7.153 1.00 15.00 O ATOM 0 H GLY A 443 -6.546 -8.572 -10.538 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -7.838 -6.793 -9.858 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -9.216 -7.844 -9.601 1.00 15.00 H new ATOM 225 N LYS A 444 -6.643 -8.114 -7.574 1.00 15.00 N ATOM 226 CA LYS A 444 -6.229 -8.026 -6.180 1.00 15.00 C ATOM 227 C LYS A 444 -5.172 -6.947 -6.017 1.00 15.00 C ATOM 228 O LYS A 444 -4.179 -6.922 -6.744 1.00 15.00 O ATOM 229 CB LYS A 444 -5.695 -9.369 -5.681 1.00 15.00 C ATOM 230 CG LYS A 444 -6.777 -10.418 -5.496 1.00 15.00 C ATOM 231 CD LYS A 444 -6.193 -11.763 -5.104 1.00 15.00 C ATOM 232 CE LYS A 444 -7.284 -12.781 -4.813 1.00 15.00 C ATOM 233 NZ LYS A 444 -8.256 -12.889 -5.930 1.00 15.00 N ATOM 0 H LYS A 444 -5.924 -8.463 -8.208 1.00 15.00 H new ATOM 0 HA LYS A 444 -7.101 -7.764 -5.580 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -4.955 -9.742 -6.388 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -5.181 -9.217 -4.732 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -7.477 -10.088 -4.729 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -7.344 -10.523 -6.421 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -5.555 -12.132 -5.907 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -5.561 -11.644 -4.224 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -6.831 -13.756 -4.631 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -7.810 -12.498 -3.901 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -8.753 -13.800 -5.870 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -8.946 -12.113 -5.866 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -7.751 -12.829 -6.837 1.00 15.00 H new ATOM 247 N THR A 445 -5.391 -6.057 -5.067 1.00 15.00 N ATOM 248 CA THR A 445 -4.468 -4.965 -4.824 1.00 15.00 C ATOM 249 C THR A 445 -4.057 -4.926 -3.361 1.00 15.00 C ATOM 250 O THR A 445 -4.903 -4.809 -2.473 1.00 15.00 O ATOM 251 CB THR A 445 -5.096 -3.613 -5.205 1.00 15.00 C ATOM 252 OG1 THR A 445 -5.551 -3.654 -6.563 1.00 15.00 O ATOM 253 CG2 THR A 445 -4.095 -2.478 -5.039 1.00 15.00 C ATOM 0 H THR A 445 -6.203 -6.070 -4.450 1.00 15.00 H new ATOM 0 HA THR A 445 -3.589 -5.137 -5.445 1.00 15.00 H new ATOM 0 HB THR A 445 -5.939 -3.431 -4.539 1.00 15.00 H new ATOM 0 HG1 THR A 445 -6.215 -2.948 -6.707 1.00 15.00 H new ATOM 0 HG21 THR A 445 -4.566 -1.534 -5.315 1.00 15.00 H new ATOM 0 HG22 THR A 445 -3.768 -2.430 -4.000 1.00 15.00 H new ATOM 0 HG23 THR A 445 -3.233 -2.656 -5.683 1.00 15.00 H new ATOM 261 N TYR A 446 -2.766 -5.042 -3.108 1.00 15.00 N ATOM 262 CA TYR A 446 -2.255 -4.903 -1.757 1.00 15.00 C ATOM 263 C TYR A 446 -1.128 -3.879 -1.718 1.00 15.00 C ATOM 264 O TYR A 446 -0.195 -3.924 -2.524 1.00 15.00 O ATOM 265 CB TYR A 446 -1.813 -6.258 -1.179 1.00 15.00 C ATOM 266 CG TYR A 446 -0.761 -7.004 -1.977 1.00 15.00 C ATOM 267 CD1 TYR A 446 -1.105 -7.748 -3.098 1.00 15.00 C ATOM 268 CD2 TYR A 446 0.572 -6.988 -1.584 1.00 15.00 C ATOM 269 CE1 TYR A 446 -0.151 -8.455 -3.806 1.00 15.00 C ATOM 270 CE2 TYR A 446 1.531 -7.688 -2.290 1.00 15.00 C ATOM 271 CZ TYR A 446 1.166 -8.419 -3.399 1.00 15.00 C ATOM 272 OH TYR A 446 2.121 -9.125 -4.096 1.00 15.00 O ATOM 0 H TYR A 446 -2.056 -5.231 -3.816 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.063 -4.538 -1.123 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -1.430 -6.094 -0.172 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -2.692 -6.896 -1.086 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -2.135 -7.775 -3.422 1.00 15.00 H new ATOM 0 HD2 TYR A 446 0.863 -6.419 -0.713 1.00 15.00 H new ATOM 0 HE1 TYR A 446 -0.436 -9.032 -4.673 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.563 -7.662 -1.974 1.00 15.00 H new ATOM 0 HH TYR A 446 2.997 -8.991 -3.678 1.00 15.00 H new ATOM 282 N TYR A 447 -1.237 -2.955 -0.776 1.00 15.00 N ATOM 283 CA TYR A 447 -0.282 -1.876 -0.622 1.00 15.00 C ATOM 284 C TYR A 447 0.841 -2.284 0.315 1.00 15.00 C ATOM 285 O TYR A 447 0.624 -2.552 1.498 1.00 15.00 O ATOM 286 CB TYR A 447 -0.990 -0.614 -0.124 1.00 15.00 C ATOM 287 CG TYR A 447 -1.861 0.022 -1.185 1.00 15.00 C ATOM 288 CD1 TYR A 447 -1.340 0.980 -2.043 1.00 15.00 C ATOM 289 CD2 TYR A 447 -3.190 -0.351 -1.349 1.00 15.00 C ATOM 290 CE1 TYR A 447 -2.116 1.552 -3.031 1.00 15.00 C ATOM 291 CE2 TYR A 447 -3.974 0.220 -2.335 1.00 15.00 C ATOM 292 CZ TYR A 447 -3.430 1.171 -3.175 1.00 15.00 C ATOM 293 OH TYR A 447 -4.198 1.735 -4.167 1.00 15.00 O ATOM 0 H TYR A 447 -1.996 -2.935 -0.095 1.00 15.00 H new ATOM 0 HA TYR A 447 0.162 -1.657 -1.593 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -1.603 -0.864 0.742 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.245 0.108 0.210 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.309 1.284 -1.936 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -3.617 -1.098 -0.696 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.693 2.296 -3.689 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.006 -0.077 -2.447 1.00 15.00 H new ATOM 0 HH TYR A 447 -3.810 1.523 -5.042 1.00 15.00 H new ATOM 303 N TYR A 448 2.035 -2.350 -0.241 1.00 15.00 N ATOM 304 CA TYR A 448 3.206 -2.782 0.486 1.00 15.00 C ATOM 305 C TYR A 448 3.921 -1.583 1.092 1.00 15.00 C ATOM 306 O TYR A 448 4.295 -0.643 0.383 1.00 15.00 O ATOM 307 CB TYR A 448 4.132 -3.539 -0.468 1.00 15.00 C ATOM 308 CG TYR A 448 5.300 -4.228 0.196 1.00 15.00 C ATOM 309 CD1 TYR A 448 5.110 -5.378 0.949 1.00 15.00 C ATOM 310 CD2 TYR A 448 6.594 -3.748 0.044 1.00 15.00 C ATOM 311 CE1 TYR A 448 6.176 -6.032 1.533 1.00 15.00 C ATOM 312 CE2 TYR A 448 7.665 -4.393 0.630 1.00 15.00 C ATOM 313 CZ TYR A 448 7.451 -5.533 1.372 1.00 15.00 C ATOM 314 OH TYR A 448 8.518 -6.190 1.938 1.00 15.00 O ATOM 0 H TYR A 448 2.218 -2.104 -1.214 1.00 15.00 H new ATOM 0 HA TYR A 448 2.911 -3.444 1.300 1.00 15.00 H new ATOM 0 HB2 TYR A 448 3.546 -4.285 -1.005 1.00 15.00 H new ATOM 0 HB3 TYR A 448 4.515 -2.840 -1.211 1.00 15.00 H new ATOM 0 HD1 TYR A 448 4.111 -5.768 1.080 1.00 15.00 H new ATOM 0 HD2 TYR A 448 6.765 -2.857 -0.541 1.00 15.00 H new ATOM 0 HE1 TYR A 448 6.012 -6.929 2.112 1.00 15.00 H new ATOM 0 HE2 TYR A 448 8.665 -4.005 0.507 1.00 15.00 H new ATOM 0 HH TYR A 448 9.346 -5.709 1.730 1.00 15.00 H new ATOM 324 N ASN A 449 4.096 -1.619 2.400 1.00 15.00 N ATOM 325 CA ASN A 449 4.812 -0.576 3.115 1.00 15.00 C ATOM 326 C ASN A 449 6.289 -0.942 3.167 1.00 15.00 C ATOM 327 O ASN A 449 6.661 -1.914 3.817 1.00 15.00 O ATOM 328 CB ASN A 449 4.257 -0.439 4.544 1.00 15.00 C ATOM 329 CG ASN A 449 4.860 0.724 5.316 1.00 15.00 C ATOM 330 OD1 ASN A 449 6.000 1.110 5.093 1.00 15.00 O ATOM 331 ND2 ASN A 449 4.105 1.276 6.252 1.00 15.00 N ATOM 0 H ASN A 449 3.747 -2.369 2.996 1.00 15.00 H new ATOM 0 HA ASN A 449 4.684 0.376 2.600 1.00 15.00 H new ATOM 0 HB2 ASN A 449 3.176 -0.312 4.495 1.00 15.00 H new ATOM 0 HB3 ASN A 449 4.445 -1.364 5.089 1.00 15.00 H new ATOM 0 HD21 ASN A 449 4.469 2.047 6.812 1.00 15.00 H new ATOM 0 HD22 ASN A 449 3.159 0.931 6.413 1.00 15.00 H new ATOM 338 N ASN A 450 7.123 -0.175 2.476 1.00 15.00 N ATOM 339 CA ASN A 450 8.555 -0.473 2.400 1.00 15.00 C ATOM 340 C ASN A 450 9.287 -0.006 3.656 1.00 15.00 C ATOM 341 O ASN A 450 10.460 -0.321 3.856 1.00 15.00 O ATOM 342 CB ASN A 450 9.183 0.179 1.162 1.00 15.00 C ATOM 343 CG ASN A 450 8.703 -0.439 -0.139 1.00 15.00 C ATOM 344 OD1 ASN A 450 9.278 -1.408 -0.630 1.00 15.00 O ATOM 345 ND2 ASN A 450 7.650 0.124 -0.712 1.00 15.00 N ATOM 0 H ASN A 450 6.837 0.657 1.960 1.00 15.00 H new ATOM 0 HA ASN A 450 8.658 -1.555 2.322 1.00 15.00 H new ATOM 0 HB2 ASN A 450 8.950 1.244 1.160 1.00 15.00 H new ATOM 0 HB3 ASN A 450 10.268 0.091 1.222 1.00 15.00 H new ATOM 0 HD21 ASN A 450 7.290 -0.246 -1.592 1.00 15.00 H new ATOM 0 HD22 ASN A 450 7.200 0.927 -0.274 1.00 15.00 H new ATOM 352 N ARG A 451 8.583 0.738 4.497 1.00 15.00 N ATOM 353 CA ARG A 451 9.154 1.276 5.726 1.00 15.00 C ATOM 354 C ARG A 451 8.952 0.298 6.888 1.00 15.00 C ATOM 355 O ARG A 451 9.639 0.379 7.907 1.00 15.00 O ATOM 356 CB ARG A 451 8.502 2.638 6.033 1.00 15.00 C ATOM 357 CG ARG A 451 8.970 3.322 7.313 1.00 15.00 C ATOM 358 CD ARG A 451 10.443 3.693 7.267 1.00 15.00 C ATOM 359 NE ARG A 451 11.304 2.599 7.715 1.00 15.00 N ATOM 360 CZ ARG A 451 12.634 2.653 7.727 1.00 15.00 C ATOM 361 NH1 ARG A 451 13.258 3.715 7.231 1.00 15.00 N ATOM 362 NH2 ARG A 451 13.334 1.639 8.218 1.00 15.00 N ATOM 0 H ARG A 451 7.605 0.986 4.349 1.00 15.00 H new ATOM 0 HA ARG A 451 10.227 1.416 5.596 1.00 15.00 H new ATOM 0 HB2 ARG A 451 8.692 3.308 5.195 1.00 15.00 H new ATOM 0 HB3 ARG A 451 7.423 2.498 6.091 1.00 15.00 H new ATOM 0 HG2 ARG A 451 8.377 4.221 7.479 1.00 15.00 H new ATOM 0 HG3 ARG A 451 8.791 2.661 8.161 1.00 15.00 H new ATOM 0 HD2 ARG A 451 10.714 3.972 6.249 1.00 15.00 H new ATOM 0 HD3 ARG A 451 10.615 4.568 7.894 1.00 15.00 H new ATOM 0 HE ARG A 451 10.857 1.741 8.039 1.00 15.00 H new ATOM 0 HH11 ARG A 451 12.718 4.488 6.842 1.00 15.00 H new ATOM 0 HH12 ARG A 451 14.277 3.758 7.239 1.00 15.00 H new ATOM 0 HH21 ARG A 451 12.853 0.818 8.586 1.00 15.00 H new ATOM 0 HH22 ARG A 451 14.353 1.680 8.227 1.00 15.00 H new ATOM 376 N THR A 452 8.005 -0.618 6.733 1.00 15.00 N ATOM 377 CA THR A 452 7.704 -1.588 7.783 1.00 15.00 C ATOM 378 C THR A 452 7.692 -3.021 7.236 1.00 15.00 C ATOM 379 O THR A 452 7.614 -3.986 8.000 1.00 15.00 O ATOM 380 CB THR A 452 6.341 -1.270 8.436 1.00 15.00 C ATOM 381 OG1 THR A 452 6.226 0.143 8.645 1.00 15.00 O ATOM 382 CG2 THR A 452 6.192 -1.983 9.771 1.00 15.00 C ATOM 0 H THR A 452 7.433 -0.711 5.894 1.00 15.00 H new ATOM 0 HA THR A 452 8.491 -1.514 8.534 1.00 15.00 H new ATOM 0 HB THR A 452 5.555 -1.617 7.765 1.00 15.00 H new ATOM 0 HG1 THR A 452 5.360 0.343 9.058 1.00 15.00 H new ATOM 0 HG21 THR A 452 5.223 -1.740 10.207 1.00 15.00 H new ATOM 0 HG22 THR A 452 6.261 -3.060 9.618 1.00 15.00 H new ATOM 0 HG23 THR A 452 6.985 -1.661 10.446 1.00 15.00 H new ATOM 390 N LEU A 453 7.773 -3.142 5.906 1.00 15.00 N ATOM 391 CA LEU A 453 7.768 -4.442 5.219 1.00 15.00 C ATOM 392 C LEU A 453 6.414 -5.138 5.381 1.00 15.00 C ATOM 393 O LEU A 453 6.312 -6.359 5.267 1.00 15.00 O ATOM 394 CB LEU A 453 8.898 -5.338 5.743 1.00 15.00 C ATOM 395 CG LEU A 453 10.309 -4.771 5.570 1.00 15.00 C ATOM 396 CD1 LEU A 453 11.342 -5.722 6.147 1.00 15.00 C ATOM 397 CD2 LEU A 453 10.601 -4.495 4.104 1.00 15.00 C ATOM 0 H LEU A 453 7.844 -2.344 5.275 1.00 15.00 H new ATOM 0 HA LEU A 453 7.936 -4.263 4.157 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.727 -5.529 6.802 1.00 15.00 H new ATOM 0 HB3 LEU A 453 8.845 -6.300 5.233 1.00 15.00 H new ATOM 0 HG LEU A 453 10.366 -3.829 6.115 1.00 15.00 H new ATOM 0 HD11 LEU A 453 12.339 -5.301 6.014 1.00 15.00 H new ATOM 0 HD12 LEU A 453 11.149 -5.868 7.210 1.00 15.00 H new ATOM 0 HD13 LEU A 453 11.282 -6.681 5.632 1.00 15.00 H new ATOM 0 HD21 LEU A 453 11.609 -4.092 4.003 1.00 15.00 H new ATOM 0 HD22 LEU A 453 10.522 -5.422 3.536 1.00 15.00 H new ATOM 0 HD23 LEU A 453 9.882 -3.772 3.720 1.00 15.00 H new ATOM 409 N GLU A 454 5.371 -4.339 5.569 1.00 15.00 N ATOM 410 CA GLU A 454 4.035 -4.856 5.858 1.00 15.00 C ATOM 411 C GLU A 454 3.087 -4.648 4.682 1.00 15.00 C ATOM 412 O GLU A 454 3.035 -3.565 4.101 1.00 15.00 O ATOM 413 CB GLU A 454 3.477 -4.166 7.102 1.00 15.00 C ATOM 414 CG GLU A 454 4.137 -4.629 8.388 1.00 15.00 C ATOM 415 CD GLU A 454 3.780 -6.057 8.733 1.00 15.00 C ATOM 416 OE1 GLU A 454 4.395 -6.983 8.170 1.00 15.00 O ATOM 417 OE2 GLU A 454 2.865 -6.261 9.555 1.00 15.00 O ATOM 0 H GLU A 454 5.424 -3.321 5.526 1.00 15.00 H new ATOM 0 HA GLU A 454 4.118 -5.928 6.034 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.607 -3.089 7.002 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.405 -4.353 7.163 1.00 15.00 H new ATOM 0 HG2 GLU A 454 5.219 -4.540 8.291 1.00 15.00 H new ATOM 0 HG3 GLU A 454 3.836 -3.974 9.205 1.00 15.00 H new ATOM 424 N SER A 455 2.328 -5.683 4.356 1.00 15.00 N ATOM 425 CA SER A 455 1.365 -5.622 3.264 1.00 15.00 C ATOM 426 C SER A 455 -0.044 -5.381 3.804 1.00 15.00 C ATOM 427 O SER A 455 -0.532 -6.139 4.642 1.00 15.00 O ATOM 428 CB SER A 455 1.401 -6.927 2.467 1.00 15.00 C ATOM 429 OG SER A 455 2.713 -7.216 2.016 1.00 15.00 O ATOM 0 H SER A 455 2.360 -6.583 4.836 1.00 15.00 H new ATOM 0 HA SER A 455 1.632 -4.792 2.610 1.00 15.00 H new ATOM 0 HB2 SER A 455 1.039 -7.746 3.089 1.00 15.00 H new ATOM 0 HB3 SER A 455 0.728 -6.853 1.613 1.00 15.00 H new ATOM 0 HG SER A 455 2.708 -8.056 1.511 1.00 15.00 H new ATOM 435 N TYR A 456 -0.685 -4.325 3.324 1.00 15.00 N ATOM 436 CA TYR A 456 -2.051 -4.006 3.726 1.00 15.00 C ATOM 437 C TYR A 456 -2.985 -4.117 2.530 1.00 15.00 C ATOM 438 O TYR A 456 -2.737 -3.512 1.495 1.00 15.00 O ATOM 439 CB TYR A 456 -2.128 -2.583 4.288 1.00 15.00 C ATOM 440 CG TYR A 456 -1.171 -2.307 5.423 1.00 15.00 C ATOM 441 CD1 TYR A 456 -1.499 -2.640 6.729 1.00 15.00 C ATOM 442 CD2 TYR A 456 0.057 -1.704 5.187 1.00 15.00 C ATOM 443 CE1 TYR A 456 -0.631 -2.376 7.769 1.00 15.00 C ATOM 444 CE2 TYR A 456 0.932 -1.440 6.221 1.00 15.00 C ATOM 445 CZ TYR A 456 0.583 -1.779 7.511 1.00 15.00 C ATOM 446 OH TYR A 456 1.452 -1.515 8.544 1.00 15.00 O ATOM 0 H TYR A 456 -0.281 -3.671 2.653 1.00 15.00 H new ATOM 0 HA TYR A 456 -2.353 -4.714 4.498 1.00 15.00 H new ATOM 0 HB2 TYR A 456 -1.930 -1.876 3.482 1.00 15.00 H new ATOM 0 HB3 TYR A 456 -3.145 -2.396 4.633 1.00 15.00 H new ATOM 0 HD1 TYR A 456 -2.448 -3.113 6.935 1.00 15.00 H new ATOM 0 HD2 TYR A 456 0.332 -1.437 4.177 1.00 15.00 H new ATOM 0 HE1 TYR A 456 -0.903 -2.637 8.781 1.00 15.00 H new ATOM 0 HE2 TYR A 456 1.884 -0.971 6.021 1.00 15.00 H new ATOM 0 HH TYR A 456 2.263 -1.093 8.190 1.00 15.00 H new ATOM 456 N TRP A 457 -4.070 -4.864 2.669 1.00 15.00 N ATOM 457 CA TRP A 457 -5.031 -4.999 1.577 1.00 15.00 C ATOM 458 C TRP A 457 -5.923 -3.761 1.481 1.00 15.00 C ATOM 459 O TRP A 457 -6.749 -3.642 0.577 1.00 15.00 O ATOM 460 CB TRP A 457 -5.891 -6.253 1.749 1.00 15.00 C ATOM 461 CG TRP A 457 -5.114 -7.532 1.682 1.00 15.00 C ATOM 462 CD1 TRP A 457 -4.530 -8.195 2.722 1.00 15.00 C ATOM 463 CD2 TRP A 457 -4.822 -8.297 0.506 1.00 15.00 C ATOM 464 NE1 TRP A 457 -3.909 -9.331 2.268 1.00 15.00 N ATOM 465 CE2 TRP A 457 -4.068 -9.413 0.912 1.00 15.00 C ATOM 466 CE3 TRP A 457 -5.127 -8.147 -0.850 1.00 15.00 C ATOM 467 CZ2 TRP A 457 -3.616 -10.374 0.010 1.00 15.00 C ATOM 468 CZ3 TRP A 457 -4.678 -9.101 -1.743 1.00 15.00 C ATOM 469 CH2 TRP A 457 -3.929 -10.202 -1.311 1.00 15.00 C ATOM 0 H TRP A 457 -4.308 -5.382 3.515 1.00 15.00 H new ATOM 0 HA TRP A 457 -4.464 -5.095 0.651 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -6.405 -6.201 2.709 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -6.659 -6.264 0.976 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -4.553 -7.872 3.752 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -3.410 -10.005 2.848 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -5.703 -7.301 -1.193 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.039 -11.225 0.342 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -4.909 -8.995 -2.793 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -3.592 -10.930 -2.034 1.00 15.00 H new ATOM 480 N GLU A 458 -5.741 -2.843 2.417 1.00 15.00 N ATOM 481 CA GLU A 458 -6.493 -1.601 2.439 1.00 15.00 C ATOM 482 C GLU A 458 -5.516 -0.430 2.380 1.00 15.00 C ATOM 483 O GLU A 458 -4.497 -0.435 3.074 1.00 15.00 O ATOM 484 CB GLU A 458 -7.340 -1.542 3.714 1.00 15.00 C ATOM 485 CG GLU A 458 -8.720 -0.934 3.513 1.00 15.00 C ATOM 486 CD GLU A 458 -8.670 0.517 3.090 1.00 15.00 C ATOM 487 OE1 GLU A 458 -8.661 1.394 3.978 1.00 15.00 O ATOM 488 OE2 GLU A 458 -8.640 0.787 1.871 1.00 15.00 O ATOM 0 H GLU A 458 -5.070 -2.938 3.180 1.00 15.00 H new ATOM 0 HA GLU A 458 -7.161 -1.546 1.579 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -7.453 -2.551 4.110 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -6.805 -0.963 4.467 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -9.258 -1.508 2.759 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -9.286 -1.017 4.441 1.00 15.00 H new ATOM 495 N LYS A 459 -5.823 0.573 1.569 1.00 15.00 N ATOM 496 CA LYS A 459 -4.909 1.690 1.366 1.00 15.00 C ATOM 497 C LYS A 459 -4.880 2.613 2.582 1.00 15.00 C ATOM 498 O LYS A 459 -5.919 3.051 3.075 1.00 15.00 O ATOM 499 CB LYS A 459 -5.272 2.482 0.109 1.00 15.00 C ATOM 500 CG LYS A 459 -6.725 2.923 0.039 1.00 15.00 C ATOM 501 CD LYS A 459 -6.943 3.913 -1.091 1.00 15.00 C ATOM 502 CE LYS A 459 -6.489 3.344 -2.426 1.00 15.00 C ATOM 503 NZ LYS A 459 -6.347 4.404 -3.456 1.00 15.00 N ATOM 0 H LYS A 459 -6.694 0.637 1.042 1.00 15.00 H new ATOM 0 HA LYS A 459 -3.912 1.270 1.232 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -4.635 3.365 0.054 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -5.048 1.872 -0.766 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -7.365 2.053 -0.107 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -7.016 3.378 0.986 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -7.999 4.176 -1.147 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -6.396 4.832 -0.881 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -5.536 2.832 -2.298 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -7.208 2.599 -2.767 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -6.069 3.974 -4.361 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -7.254 4.899 -3.572 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -5.618 5.083 -3.157 1.00 15.00 H new ATOM 517 N PRO A 460 -3.674 2.922 3.068 1.00 15.00 N ATOM 518 CA PRO A 460 -3.480 3.777 4.244 1.00 15.00 C ATOM 519 C PRO A 460 -3.874 5.228 3.983 1.00 15.00 C ATOM 520 O PRO A 460 -3.733 5.738 2.867 1.00 15.00 O ATOM 521 CB PRO A 460 -1.975 3.678 4.501 1.00 15.00 C ATOM 522 CG PRO A 460 -1.394 3.356 3.171 1.00 15.00 C ATOM 523 CD PRO A 460 -2.396 2.464 2.504 1.00 15.00 C ATOM 0 HA PRO A 460 -4.099 3.461 5.084 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -1.576 4.614 4.893 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -1.747 2.903 5.233 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.224 4.261 2.587 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -0.431 2.857 3.274 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.372 2.571 1.419 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -2.211 1.413 2.725 1.00 15.00 H new ATOM 531 N GLN A 461 -4.322 5.902 5.037 1.00 15.00 N ATOM 532 CA GLN A 461 -4.697 7.309 4.958 1.00 15.00 C ATOM 533 C GLN A 461 -3.457 8.182 4.737 1.00 15.00 C ATOM 534 O GLN A 461 -3.556 9.388 4.509 1.00 15.00 O ATOM 535 CB GLN A 461 -5.418 7.719 6.246 1.00 15.00 C ATOM 536 CG GLN A 461 -6.197 9.020 6.141 1.00 15.00 C ATOM 537 CD GLN A 461 -7.405 8.908 5.231 1.00 15.00 C ATOM 538 OE1 GLN A 461 -7.993 7.837 5.084 1.00 15.00 O ATOM 539 NE2 GLN A 461 -7.790 10.014 4.619 1.00 15.00 N ATOM 0 H GLN A 461 -4.435 5.492 5.964 1.00 15.00 H new ATOM 0 HA GLN A 461 -5.369 7.453 4.112 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -6.103 6.922 6.535 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -4.683 7.813 7.046 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -6.524 9.324 7.135 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -5.538 9.804 5.768 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -7.277 10.883 4.766 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -8.600 9.999 4.000 1.00 15.00 H new ATOM 548 N GLU A 462 -2.287 7.556 4.818 1.00 15.00 N ATOM 549 CA GLU A 462 -1.021 8.236 4.573 1.00 15.00 C ATOM 550 C GLU A 462 -0.710 8.287 3.081 1.00 15.00 C ATOM 551 O GLU A 462 0.200 8.992 2.650 1.00 15.00 O ATOM 552 CB GLU A 462 0.117 7.517 5.301 1.00 15.00 C ATOM 553 CG GLU A 462 -0.022 7.521 6.812 1.00 15.00 C ATOM 554 CD GLU A 462 1.044 6.693 7.500 1.00 15.00 C ATOM 555 OE1 GLU A 462 2.217 7.115 7.507 1.00 15.00 O ATOM 556 OE2 GLU A 462 0.707 5.622 8.044 1.00 15.00 O ATOM 0 H GLU A 462 -2.190 6.568 5.054 1.00 15.00 H new ATOM 0 HA GLU A 462 -1.110 9.255 4.951 1.00 15.00 H new ATOM 0 HB2 GLU A 462 0.164 6.485 4.953 1.00 15.00 H new ATOM 0 HB3 GLU A 462 1.063 7.988 5.031 1.00 15.00 H new ATOM 0 HG2 GLU A 462 0.031 8.548 7.175 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -1.006 7.137 7.083 1.00 15.00 H new ATOM 563 N LEU A 463 -1.464 7.528 2.299 1.00 15.00 N ATOM 564 CA LEU A 463 -1.205 7.416 0.872 1.00 15.00 C ATOM 565 C LEU A 463 -2.371 7.952 0.052 1.00 15.00 C ATOM 566 O LEU A 463 -2.183 8.826 -0.793 1.00 15.00 O ATOM 567 CB LEU A 463 -0.929 5.957 0.498 1.00 15.00 C ATOM 568 CG LEU A 463 -0.807 5.675 -1.003 1.00 15.00 C ATOM 569 CD1 LEU A 463 0.334 6.477 -1.613 1.00 15.00 C ATOM 570 CD2 LEU A 463 -0.602 4.189 -1.241 1.00 15.00 C ATOM 0 H LEU A 463 -2.259 6.981 2.629 1.00 15.00 H new ATOM 0 HA LEU A 463 -0.326 8.019 0.644 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -0.006 5.643 0.986 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -1.730 5.338 0.903 1.00 15.00 H new ATOM 0 HG LEU A 463 -1.733 5.983 -1.489 1.00 15.00 H new ATOM 0 HD11 LEU A 463 0.402 6.261 -2.679 1.00 15.00 H new ATOM 0 HD12 LEU A 463 0.148 7.541 -1.470 1.00 15.00 H new ATOM 0 HD13 LEU A 463 1.271 6.204 -1.127 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -0.517 4.000 -2.311 1.00 15.00 H new ATOM 0 HD22 LEU A 463 0.310 3.863 -0.741 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -1.452 3.636 -0.842 1.00 15.00 H new ATOM 582 N LYS A 464 -3.565 7.419 0.316 1.00 15.00 N ATOM 583 CA LYS A 464 -4.762 7.746 -0.456 1.00 15.00 C ATOM 584 C LYS A 464 -4.626 7.238 -1.890 1.00 15.00 C ATOM 585 O LYS A 464 -4.794 6.024 -2.103 1.00 15.00 O ATOM 586 CB LYS A 464 -5.034 9.257 -0.451 1.00 15.00 C ATOM 587 CG LYS A 464 -5.316 9.832 0.927 1.00 15.00 C ATOM 588 CD LYS A 464 -6.591 9.260 1.529 1.00 15.00 C ATOM 589 CE LYS A 464 -7.808 9.560 0.668 1.00 15.00 C ATOM 590 NZ LYS A 464 -7.989 11.018 0.434 1.00 15.00 N ATOM 591 OXT LYS A 464 -4.356 8.050 -2.799 1.00 15.00 O ATOM 0 H LYS A 464 -3.728 6.751 1.069 1.00 15.00 H new ATOM 0 HA LYS A 464 -5.610 7.250 0.016 1.00 15.00 H new ATOM 0 HB2 LYS A 464 -4.173 9.772 -0.879 1.00 15.00 H new ATOM 0 HB3 LYS A 464 -5.884 9.464 -1.100 1.00 15.00 H new ATOM 0 HG2 LYS A 464 -4.475 9.620 1.588 1.00 15.00 H new ATOM 0 HG3 LYS A 464 -5.402 10.916 0.858 1.00 15.00 H new ATOM 0 HD2 LYS A 464 -6.486 8.181 1.645 1.00 15.00 H new ATOM 0 HD3 LYS A 464 -6.740 9.675 2.526 1.00 15.00 H new ATOM 0 HE2 LYS A 464 -7.707 9.050 -0.290 1.00 15.00 H new ATOM 0 HE3 LYS A 464 -8.699 9.158 1.150 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 -8.922 11.188 0.006 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 -7.926 11.525 1.340 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 -7.246 11.361 -0.208 1.00 15.00 H new