USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 210 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 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 440 THR OG1 : rot 158:sc= -1.18 USER MOD Single : A 444 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0127) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= -4.36! C(o=-4.4!,f=-6.5!) USER MOD Single : A 450 ASN : amide:sc= -0.502 K(o=-0.5,f=-4.2!) USER MOD Single : A 452 THR OG1 : rot 180:sc= 0 USER MOD Single : A 455 SER OG : rot 38:sc= 0.781 USER MOD Single : A 456 THR OG1 : rot -100:sc= -1.93 USER MOD Single : A 459 LYS NZ :NH3+ -168:sc= -0.0502 (180deg=-0.236) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -1.621 5.230 -0.798 1.00 15.00 N ATOM 54 CA TRP A 435 -1.601 3.807 -0.519 1.00 15.00 C ATOM 55 C TRP A 435 -1.603 3.595 0.989 1.00 15.00 C ATOM 56 O TRP A 435 -0.952 4.347 1.717 1.00 15.00 O ATOM 57 CB TRP A 435 -0.339 3.183 -1.142 1.00 15.00 C ATOM 58 CG TRP A 435 0.012 3.757 -2.493 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.653 4.939 -2.735 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.261 3.187 -3.785 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.779 5.146 -4.081 1.00 15.00 N ATOM 62 CE2 TRP A 435 0.233 4.089 -4.748 1.00 15.00 C ATOM 63 CE3 TRP A 435 -0.878 2.012 -4.227 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.131 3.855 -6.113 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -0.983 1.787 -5.588 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.481 2.704 -6.514 1.00 15.00 C ATOM 0 HA TRP A 435 -2.481 3.329 -0.949 1.00 15.00 H new ATOM 0 HB2 TRP A 435 0.502 3.330 -0.464 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.486 2.107 -1.240 1.00 15.00 H new ATOM 0 HD1 TRP A 435 1.010 5.614 -1.971 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.212 5.960 -4.516 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.265 1.294 -3.519 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.523 4.560 -6.832 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -1.462 0.886 -5.941 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.579 2.497 -7.569 1.00 15.00 H new ATOM 77 N THR A 436 -2.308 2.580 1.468 1.00 15.00 N ATOM 78 CA THR A 436 -2.299 2.269 2.875 1.00 15.00 C ATOM 79 C THR A 436 -1.168 1.297 3.156 1.00 15.00 C ATOM 80 O THR A 436 -1.085 0.239 2.519 1.00 15.00 O ATOM 81 CB THR A 436 -3.643 1.645 3.307 1.00 15.00 C ATOM 82 OG1 THR A 436 -4.727 2.491 2.885 1.00 15.00 O ATOM 83 CG2 THR A 436 -3.704 1.451 4.816 1.00 15.00 C ATOM 0 H THR A 436 -2.889 1.965 0.899 1.00 15.00 H new ATOM 0 HA THR A 436 -2.153 3.188 3.442 1.00 15.00 H new ATOM 0 HB THR A 436 -3.730 0.667 2.834 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.579 2.092 3.159 1.00 15.00 H new ATOM 0 HG21 THR A 436 -4.663 1.010 5.088 1.00 15.00 H new ATOM 0 HG22 THR A 436 -2.898 0.788 5.131 1.00 15.00 H new ATOM 0 HG23 THR A 436 -3.595 2.416 5.312 1.00 15.00 H new ATOM 91 N GLU A 437 -0.306 1.658 4.104 1.00 15.00 N ATOM 92 CA GLU A 437 0.854 0.849 4.435 1.00 15.00 C ATOM 93 C GLU A 437 0.431 -0.127 5.505 1.00 15.00 C ATOM 94 O GLU A 437 0.159 0.248 6.648 1.00 15.00 O ATOM 95 CB GLU A 437 2.021 1.703 4.947 1.00 15.00 C ATOM 96 CG GLU A 437 2.071 3.113 4.376 1.00 15.00 C ATOM 97 CD GLU A 437 1.278 4.104 5.205 1.00 15.00 C ATOM 98 OE1 GLU A 437 0.034 4.123 5.106 1.00 15.00 O1- ATOM 99 OE2 GLU A 437 1.900 4.866 5.971 1.00 15.00 O ATOM 0 H GLU A 437 -0.394 2.511 4.656 1.00 15.00 H new ATOM 0 HA GLU A 437 1.204 0.336 3.539 1.00 15.00 H new ATOM 0 HB2 GLU A 437 1.958 1.767 6.033 1.00 15.00 H new ATOM 0 HB3 GLU A 437 2.956 1.196 4.711 1.00 15.00 H new ATOM 0 HG2 GLU A 437 3.109 3.441 4.318 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.682 3.103 3.358 1.00 15.00 H new ATOM 106 N TYR A 438 0.351 -1.373 5.114 1.00 15.00 N ATOM 107 CA TYR A 438 -0.410 -2.334 5.859 1.00 15.00 C ATOM 108 C TYR A 438 0.472 -3.546 6.138 1.00 15.00 C ATOM 109 O TYR A 438 0.578 -4.456 5.314 1.00 15.00 O ATOM 110 CB TYR A 438 -1.611 -2.670 4.980 1.00 15.00 C ATOM 111 CG TYR A 438 -2.889 -3.036 5.681 1.00 15.00 C ATOM 112 CD1 TYR A 438 -2.924 -3.637 6.930 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.087 -2.730 5.060 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.136 -3.928 7.535 1.00 15.00 C ATOM 115 CE2 TYR A 438 -5.290 -3.005 5.649 1.00 15.00 C ATOM 116 CZ TYR A 438 -5.318 -3.607 6.889 1.00 15.00 C ATOM 117 OH TYR A 438 -6.524 -3.886 7.491 1.00 15.00 O ATOM 0 H TYR A 438 0.807 -1.744 4.280 1.00 15.00 H new ATOM 0 HA TYR A 438 -0.751 -1.968 6.827 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -1.811 -1.813 4.337 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -1.333 -3.498 4.329 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -2.001 -3.880 7.435 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.072 -2.263 4.086 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -4.159 -4.402 8.505 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -6.212 -2.752 5.146 1.00 15.00 H new ATOM 0 HH TYR A 438 -7.256 -3.597 6.907 1.00 15.00 H new ATOM 127 N LYS A 439 1.172 -3.503 7.263 1.00 15.00 N ATOM 128 CA LYS A 439 2.191 -4.494 7.572 1.00 15.00 C ATOM 129 C LYS A 439 1.902 -5.182 8.916 1.00 15.00 C ATOM 130 O LYS A 439 1.924 -4.528 9.961 1.00 15.00 O ATOM 131 CB LYS A 439 3.563 -3.812 7.618 1.00 15.00 C ATOM 132 CG LYS A 439 3.977 -3.194 6.288 1.00 15.00 C ATOM 133 CD LYS A 439 5.204 -2.307 6.431 1.00 15.00 C ATOM 134 CE LYS A 439 5.622 -1.716 5.092 1.00 15.00 C ATOM 135 NZ LYS A 439 6.753 -0.758 5.227 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.051 -2.788 7.980 1.00 15.00 H new ATOM 0 HA LYS A 439 2.184 -5.257 6.794 1.00 15.00 H new ATOM 0 HB2 LYS A 439 3.549 -3.035 8.382 1.00 15.00 H new ATOM 0 HB3 LYS A 439 4.314 -4.542 7.920 1.00 15.00 H new ATOM 0 HG2 LYS A 439 4.184 -3.986 5.569 1.00 15.00 H new ATOM 0 HG3 LYS A 439 3.150 -2.608 5.887 1.00 15.00 H new ATOM 0 HD2 LYS A 439 4.993 -1.502 7.135 1.00 15.00 H new ATOM 0 HD3 LYS A 439 6.028 -2.887 6.847 1.00 15.00 H new ATOM 0 HE2 LYS A 439 5.909 -2.521 4.416 1.00 15.00 H new ATOM 0 HE3 LYS A 439 4.770 -1.208 4.640 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 7.003 -0.382 4.290 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 6.472 0.025 5.851 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 7.576 -1.247 5.634 1.00 15.00 H new ATOM 149 N THR A 440 1.619 -6.491 8.903 1.00 15.00 N ATOM 150 CA THR A 440 1.352 -7.223 10.131 1.00 15.00 C ATOM 151 C THR A 440 2.214 -8.483 10.193 1.00 15.00 C ATOM 152 O THR A 440 2.577 -9.047 9.154 1.00 15.00 O ATOM 153 CB THR A 440 -0.140 -7.606 10.265 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.552 -8.418 9.161 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.021 -6.366 10.339 1.00 15.00 C ATOM 0 H THR A 440 1.571 -7.056 8.055 1.00 15.00 H new ATOM 0 HA THR A 440 1.604 -6.564 10.962 1.00 15.00 H new ATOM 0 HB THR A 440 -0.253 -8.171 11.190 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.347 -8.933 9.413 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.065 -6.666 10.433 1.00 15.00 H new ATOM 0 HG22 THR A 440 -0.736 -5.768 11.205 1.00 15.00 H new ATOM 0 HG23 THR A 440 -0.894 -5.775 9.432 1.00 15.00 H new ATOM 163 N ALA A 441 2.556 -8.912 11.410 1.00 15.00 N ATOM 164 CA ALA A 441 3.394 -10.098 11.615 1.00 15.00 C ATOM 165 C ALA A 441 2.689 -11.371 11.141 1.00 15.00 C ATOM 166 O ALA A 441 3.260 -12.462 11.158 1.00 15.00 O ATOM 167 CB ALA A 441 3.773 -10.221 13.082 1.00 15.00 C ATOM 0 H ALA A 441 2.264 -8.454 12.273 1.00 15.00 H new ATOM 0 HA ALA A 441 4.299 -9.978 11.019 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.395 -11.105 13.224 1.00 15.00 H new ATOM 0 HB2 ALA A 441 4.326 -9.334 13.390 1.00 15.00 H new ATOM 0 HB3 ALA A 441 2.869 -10.313 13.685 1.00 15.00 H new ATOM 173 N ASP A 442 1.448 -11.208 10.707 1.00 15.00 N ATOM 174 CA ASP A 442 0.645 -12.293 10.153 1.00 15.00 C ATOM 175 C ASP A 442 1.107 -12.627 8.728 1.00 15.00 C ATOM 176 O ASP A 442 0.580 -13.530 8.073 1.00 15.00 O ATOM 177 CB ASP A 442 -0.830 -11.868 10.171 1.00 15.00 C ATOM 178 CG ASP A 442 -1.777 -12.881 9.555 1.00 15.00 C ATOM 179 OD1 ASP A 442 -1.776 -14.053 9.994 1.00 15.00 O ATOM 180 OD2 ASP A 442 -2.552 -12.493 8.657 1.00 15.00 O1- ATOM 0 H ASP A 442 0.963 -10.311 10.729 1.00 15.00 H new ATOM 0 HA ASP A 442 0.768 -13.193 10.755 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -1.131 -11.686 11.203 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.931 -10.922 9.638 1.00 15.00 H new ATOM 185 N GLY A 443 2.116 -11.901 8.264 1.00 15.00 N ATOM 186 CA GLY A 443 2.624 -12.097 6.922 1.00 15.00 C ATOM 187 C GLY A 443 1.904 -11.212 5.933 1.00 15.00 C ATOM 188 O GLY A 443 1.315 -11.691 4.962 1.00 15.00 O ATOM 0 H GLY A 443 2.594 -11.175 8.798 1.00 15.00 H new ATOM 0 HA2 GLY A 443 3.692 -11.880 6.899 1.00 15.00 H new ATOM 0 HA3 GLY A 443 2.505 -13.141 6.634 1.00 15.00 H new ATOM 192 N LYS A 444 1.940 -9.915 6.186 1.00 15.00 N ATOM 193 CA LYS A 444 1.207 -8.969 5.370 1.00 15.00 C ATOM 194 C LYS A 444 2.067 -7.757 5.040 1.00 15.00 C ATOM 195 O LYS A 444 2.462 -7.005 5.927 1.00 15.00 O ATOM 196 CB LYS A 444 -0.057 -8.525 6.111 1.00 15.00 C ATOM 197 CG LYS A 444 -1.161 -8.003 5.207 1.00 15.00 C ATOM 198 CD LYS A 444 -2.365 -7.538 6.011 1.00 15.00 C ATOM 199 CE LYS A 444 -2.881 -8.630 6.937 1.00 15.00 C ATOM 200 NZ LYS A 444 -3.363 -9.829 6.199 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.469 -9.495 6.950 1.00 15.00 H new ATOM 0 HA LYS A 444 0.931 -9.456 4.435 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.442 -9.367 6.686 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.210 -7.747 6.826 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.781 -7.176 4.607 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.466 -8.786 4.513 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.093 -6.661 6.599 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -3.160 -7.232 5.331 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -2.086 -8.925 7.622 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -3.694 -8.231 7.545 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -3.734 -10.527 6.875 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -4.117 -9.551 5.539 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -2.575 -10.249 5.666 1.00 15.00 H new ATOM 214 N THR A 445 2.393 -7.606 3.768 1.00 15.00 N ATOM 215 CA THR A 445 3.027 -6.394 3.275 1.00 15.00 C ATOM 216 C THR A 445 2.171 -5.827 2.153 1.00 15.00 C ATOM 217 O THR A 445 2.326 -6.181 0.987 1.00 15.00 O ATOM 218 CB THR A 445 4.461 -6.653 2.781 1.00 15.00 C ATOM 219 OG1 THR A 445 5.210 -7.312 3.814 1.00 15.00 O ATOM 220 CG2 THR A 445 5.152 -5.348 2.405 1.00 15.00 C ATOM 0 H THR A 445 2.228 -8.314 3.052 1.00 15.00 H new ATOM 0 HA THR A 445 3.103 -5.678 4.094 1.00 15.00 H new ATOM 0 HB THR A 445 4.413 -7.285 1.894 1.00 15.00 H new ATOM 0 HG1 THR A 445 6.123 -7.479 3.500 1.00 15.00 H new ATOM 0 HG21 THR A 445 6.164 -5.559 2.059 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.592 -4.856 1.610 1.00 15.00 H new ATOM 0 HG23 THR A 445 5.195 -4.695 3.277 1.00 15.00 H new ATOM 228 N LEU A 446 1.241 -4.974 2.535 1.00 15.00 N ATOM 229 CA LEU A 446 0.164 -4.563 1.655 1.00 15.00 C ATOM 230 C LEU A 446 0.096 -3.053 1.509 1.00 15.00 C ATOM 231 O LEU A 446 0.150 -2.323 2.491 1.00 15.00 O ATOM 232 CB LEU A 446 -1.139 -5.137 2.227 1.00 15.00 C ATOM 233 CG LEU A 446 -2.463 -4.497 1.794 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.626 -4.422 0.291 1.00 15.00 C ATOM 235 CD2 LEU A 446 -3.650 -5.197 2.442 1.00 15.00 C ATOM 0 H LEU A 446 1.210 -4.547 3.461 1.00 15.00 H new ATOM 0 HA LEU A 446 0.336 -4.946 0.649 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.180 -6.195 1.967 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.080 -5.078 3.314 1.00 15.00 H new ATOM 0 HG LEU A 446 -2.434 -3.467 2.149 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.583 -3.959 0.051 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -1.818 -3.826 -0.133 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.594 -5.427 -0.129 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -4.575 -4.721 2.116 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.658 -6.247 2.148 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -3.567 -5.125 3.526 1.00 15.00 H new ATOM 247 N TYR A 447 0.005 -2.601 0.269 1.00 15.00 N ATOM 248 CA TYR A 447 -0.257 -1.205 -0.024 1.00 15.00 C ATOM 249 C TYR A 447 -1.547 -1.087 -0.832 1.00 15.00 C ATOM 250 O TYR A 447 -1.542 -1.217 -2.054 1.00 15.00 O ATOM 251 CB TYR A 447 0.916 -0.565 -0.781 1.00 15.00 C ATOM 252 CG TYR A 447 2.209 -0.501 0.012 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.934 -1.652 0.306 1.00 15.00 C ATOM 254 CD2 TYR A 447 2.705 0.716 0.462 1.00 15.00 C ATOM 255 CE1 TYR A 447 4.112 -1.590 1.024 1.00 15.00 C ATOM 256 CE2 TYR A 447 3.885 0.785 1.178 1.00 15.00 C ATOM 257 CZ TYR A 447 4.583 -0.372 1.458 1.00 15.00 C ATOM 258 OH TYR A 447 5.761 -0.311 2.170 1.00 15.00 O ATOM 0 H TYR A 447 0.110 -3.189 -0.558 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.371 -0.667 0.917 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.093 -1.128 -1.697 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.634 0.445 -1.077 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.569 -2.610 -0.033 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.159 1.623 0.249 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.661 -2.494 1.244 1.00 15.00 H new ATOM 0 HE2 TYR A 447 4.259 1.740 1.517 1.00 15.00 H new ATOM 0 HH TYR A 447 5.955 0.621 2.401 1.00 15.00 H new ATOM 268 N TYR A 448 -2.659 -0.908 -0.131 1.00 15.00 N ATOM 269 CA TYR A 448 -3.977 -0.798 -0.772 1.00 15.00 C ATOM 270 C TYR A 448 -4.304 0.656 -1.121 1.00 15.00 C ATOM 271 O TYR A 448 -4.237 1.537 -0.269 1.00 15.00 O ATOM 272 CB TYR A 448 -5.043 -1.386 0.168 1.00 15.00 C ATOM 273 CG TYR A 448 -6.482 -1.025 -0.166 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.165 -1.627 -1.224 1.00 15.00 C ATOM 275 CD2 TYR A 448 -7.167 -0.093 0.606 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.488 -1.304 -1.495 1.00 15.00 C ATOM 277 CE2 TYR A 448 -8.482 0.235 0.338 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.136 -0.371 -0.711 1.00 15.00 C ATOM 279 OH TYR A 448 -10.451 -0.053 -0.969 1.00 15.00 O ATOM 0 H TYR A 448 -2.681 -0.835 0.886 1.00 15.00 H new ATOM 0 HA TYR A 448 -3.966 -1.360 -1.706 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -4.948 -2.472 0.162 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -4.830 -1.053 1.184 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.657 -2.354 -1.840 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -6.661 0.384 1.432 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -9.007 -1.780 -2.314 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -8.995 0.964 0.949 1.00 15.00 H new ATOM 0 HH TYR A 448 -10.757 0.619 -0.325 1.00 15.00 H new ATOM 289 N ASN A 449 -4.667 0.884 -2.380 1.00 15.00 N ATOM 290 CA ASN A 449 -4.941 2.226 -2.892 1.00 15.00 C ATOM 291 C ASN A 449 -6.118 2.205 -3.860 1.00 15.00 C ATOM 292 O ASN A 449 -6.341 1.221 -4.567 1.00 15.00 O ATOM 293 CB ASN A 449 -3.709 2.813 -3.565 1.00 15.00 C ATOM 294 CG ASN A 449 -3.918 4.226 -4.083 1.00 15.00 C ATOM 295 OD1 ASN A 449 -4.700 5.003 -3.536 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.213 4.571 -5.146 1.00 15.00 N ATOM 0 H ASN A 449 -4.780 0.146 -3.074 1.00 15.00 H new ATOM 0 HA ASN A 449 -5.203 2.861 -2.046 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -2.882 2.813 -2.855 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.416 2.170 -4.395 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -3.308 5.508 -5.539 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -2.574 3.901 -5.574 1.00 15.00 H new ATOM 303 N ASN A 450 -6.833 3.317 -3.917 1.00 15.00 N ATOM 304 CA ASN A 450 -8.136 3.385 -4.553 1.00 15.00 C ATOM 305 C ASN A 450 -7.992 3.631 -6.042 1.00 15.00 C ATOM 306 O ASN A 450 -8.993 3.781 -6.736 1.00 15.00 O ATOM 307 CB ASN A 450 -8.997 4.488 -3.917 1.00 15.00 C ATOM 308 CG ASN A 450 -8.338 5.865 -3.934 1.00 15.00 C ATOM 309 OD1 ASN A 450 -7.510 6.173 -4.792 1.00 15.00 O ATOM 310 ND2 ASN A 450 -8.718 6.709 -2.990 1.00 15.00 N ATOM 0 H ASN A 450 -6.522 4.204 -3.520 1.00 15.00 H new ATOM 0 HA ASN A 450 -8.633 2.427 -4.403 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -9.949 4.544 -4.445 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -9.220 4.214 -2.886 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -8.323 7.649 -2.957 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -9.406 6.420 -2.295 1.00 15.00 H new ATOM 317 N ARG A 451 -6.732 3.692 -6.496 1.00 15.00 N ATOM 318 CA ARG A 451 -6.398 3.810 -7.939 1.00 15.00 C ATOM 319 C ARG A 451 -7.467 3.166 -8.821 1.00 15.00 C ATOM 320 O ARG A 451 -8.293 3.839 -9.435 1.00 15.00 O ATOM 321 CB ARG A 451 -5.061 3.143 -8.268 1.00 15.00 C ATOM 322 CG ARG A 451 -3.854 4.035 -8.055 1.00 15.00 C ATOM 323 CD ARG A 451 -2.620 3.481 -8.753 1.00 15.00 C ATOM 324 NE ARG A 451 -2.628 3.742 -10.193 1.00 15.00 N ATOM 325 CZ ARG A 451 -2.024 2.970 -11.098 1.00 15.00 C ATOM 326 NH1 ARG A 451 -1.462 1.823 -10.739 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -2.003 3.335 -12.372 1.00 15.00 N ATOM 0 H ARG A 451 -5.915 3.662 -5.886 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.340 4.879 -8.143 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -4.952 2.250 -7.653 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.077 2.814 -9.307 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.068 5.035 -8.432 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -3.656 4.133 -6.988 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -1.727 3.923 -8.311 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -2.561 2.406 -8.582 1.00 15.00 H new ATOM 0 HE ARG A 451 -3.127 4.567 -10.526 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.489 1.525 -9.764 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -1.002 1.239 -11.438 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -2.449 4.206 -12.660 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -1.541 2.745 -13.064 1.00 15.00 H new ATOM 341 N THR A 452 -7.415 1.852 -8.865 1.00 15.00 N ATOM 342 CA THR A 452 -8.428 1.019 -9.484 1.00 15.00 C ATOM 343 C THR A 452 -8.988 0.104 -8.405 1.00 15.00 C ATOM 344 O THR A 452 -9.865 -0.724 -8.640 1.00 15.00 O ATOM 345 CB THR A 452 -7.826 0.178 -10.627 1.00 15.00 C ATOM 346 OG1 THR A 452 -6.754 -0.631 -10.117 1.00 15.00 O ATOM 347 CG2 THR A 452 -7.294 1.076 -11.733 1.00 15.00 C ATOM 0 H THR A 452 -6.646 1.317 -8.460 1.00 15.00 H new ATOM 0 HA THR A 452 -9.213 1.642 -9.913 1.00 15.00 H new ATOM 0 HB THR A 452 -8.610 -0.459 -11.037 1.00 15.00 H new ATOM 0 HG1 THR A 452 -6.374 -1.166 -10.844 1.00 15.00 H new ATOM 0 HG21 THR A 452 -6.874 0.462 -12.530 1.00 15.00 H new ATOM 0 HG22 THR A 452 -8.107 1.682 -12.133 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.519 1.729 -11.331 1.00 15.00 H new ATOM 355 N LEU A 453 -8.430 0.313 -7.214 1.00 15.00 N ATOM 356 CA LEU A 453 -8.375 -0.655 -6.132 1.00 15.00 C ATOM 357 C LEU A 453 -7.261 -1.624 -6.428 1.00 15.00 C ATOM 358 O LEU A 453 -7.470 -2.766 -6.833 1.00 15.00 O ATOM 359 CB LEU A 453 -9.686 -1.389 -5.828 1.00 15.00 C ATOM 360 CG LEU A 453 -10.729 -0.577 -5.057 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.572 -1.502 -4.198 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.068 0.495 -4.200 1.00 15.00 C ATOM 0 H LEU A 453 -7.987 1.199 -6.972 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.186 -0.093 -5.217 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -10.127 -1.714 -6.770 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.455 -2.288 -5.257 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.375 -0.074 -5.777 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.312 -0.917 -3.652 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -12.080 -2.227 -4.834 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -10.930 -2.027 -3.490 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -10.834 1.056 -3.664 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.395 0.024 -3.484 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.502 1.173 -4.838 1.00 15.00 H new ATOM 374 N GLU A 454 -6.064 -1.100 -6.288 1.00 15.00 N ATOM 375 CA GLU A 454 -4.859 -1.824 -6.591 1.00 15.00 C ATOM 376 C GLU A 454 -4.018 -1.899 -5.340 1.00 15.00 C ATOM 377 O GLU A 454 -3.742 -0.878 -4.706 1.00 15.00 O ATOM 378 CB GLU A 454 -4.092 -1.117 -7.707 1.00 15.00 C ATOM 379 CG GLU A 454 -2.768 -1.774 -8.052 1.00 15.00 C ATOM 380 CD GLU A 454 -2.010 -1.003 -9.107 1.00 15.00 C ATOM 381 OE1 GLU A 454 -1.476 0.081 -8.785 1.00 15.00 O1- ATOM 382 OE2 GLU A 454 -1.959 -1.467 -10.269 1.00 15.00 O ATOM 0 H GLU A 454 -5.903 -0.149 -5.957 1.00 15.00 H new ATOM 0 HA GLU A 454 -5.102 -2.831 -6.930 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.715 -1.086 -8.601 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.908 -0.084 -7.411 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.158 -1.853 -7.152 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.949 -2.789 -8.405 1.00 15.00 H new ATOM 389 N SER A 455 -3.642 -3.096 -4.973 1.00 15.00 N ATOM 390 CA SER A 455 -2.850 -3.290 -3.790 1.00 15.00 C ATOM 391 C SER A 455 -1.488 -3.850 -4.166 1.00 15.00 C ATOM 392 O SER A 455 -1.379 -4.930 -4.750 1.00 15.00 O ATOM 393 CB SER A 455 -3.595 -4.195 -2.810 1.00 15.00 C ATOM 394 OG SER A 455 -3.984 -5.419 -3.414 1.00 15.00 O ATOM 0 H SER A 455 -3.873 -3.952 -5.478 1.00 15.00 H new ATOM 0 HA SER A 455 -2.685 -2.334 -3.293 1.00 15.00 H new ATOM 0 HB2 SER A 455 -2.958 -4.401 -1.949 1.00 15.00 H new ATOM 0 HB3 SER A 455 -4.478 -3.677 -2.437 1.00 15.00 H new ATOM 0 HG SER A 455 -3.276 -5.725 -4.019 1.00 15.00 H new ATOM 400 N THR A 456 -0.450 -3.095 -3.857 1.00 15.00 N ATOM 401 CA THR A 456 0.899 -3.487 -4.196 1.00 15.00 C ATOM 402 C THR A 456 1.525 -4.307 -3.076 1.00 15.00 C ATOM 403 O THR A 456 1.888 -3.781 -2.023 1.00 15.00 O ATOM 404 CB THR A 456 1.766 -2.253 -4.511 1.00 15.00 C ATOM 405 OG1 THR A 456 1.190 -1.087 -3.902 1.00 15.00 O ATOM 406 CG2 THR A 456 1.882 -2.043 -6.013 1.00 15.00 C ATOM 0 H THR A 456 -0.520 -2.202 -3.369 1.00 15.00 H new ATOM 0 HA THR A 456 0.852 -4.110 -5.089 1.00 15.00 H new ATOM 0 HB THR A 456 2.764 -2.421 -4.107 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.685 -0.583 -4.574 1.00 15.00 H new ATOM 0 HG21 THR A 456 2.499 -1.166 -6.211 1.00 15.00 H new ATOM 0 HG22 THR A 456 2.341 -2.920 -6.469 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.889 -1.892 -6.437 1.00 15.00 H new ATOM 414 N TRP A 457 1.612 -5.612 -3.304 1.00 15.00 N ATOM 415 CA TRP A 457 2.218 -6.524 -2.346 1.00 15.00 C ATOM 416 C TRP A 457 3.704 -6.649 -2.637 1.00 15.00 C ATOM 417 O TRP A 457 4.439 -7.385 -1.978 1.00 15.00 O ATOM 418 CB TRP A 457 1.472 -7.866 -2.364 1.00 15.00 C ATOM 419 CG TRP A 457 0.050 -7.649 -1.945 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.960 -7.168 -2.723 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.508 -7.843 -0.638 1.00 15.00 C ATOM 422 NE1 TRP A 457 -2.097 -7.011 -1.977 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.848 -7.423 -0.696 1.00 15.00 C ATOM 424 CE3 TRP A 457 -0.010 -8.321 0.574 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.685 -7.450 0.416 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.854 -8.361 1.667 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.169 -7.917 1.585 1.00 15.00 C ATOM 0 H TRP A 457 1.267 -6.063 -4.151 1.00 15.00 H new ATOM 0 HA TRP A 457 2.129 -6.136 -1.331 1.00 15.00 H new ATOM 0 HB2 TRP A 457 1.506 -8.301 -3.363 1.00 15.00 H new ATOM 0 HB3 TRP A 457 1.957 -8.574 -1.692 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.876 -6.943 -3.776 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.986 -6.646 -2.320 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.014 -8.653 0.656 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.709 -7.112 0.353 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.484 -8.746 2.606 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -2.793 -7.943 2.466 1.00 15.00 H new ATOM 438 N GLU A 458 4.117 -5.903 -3.651 1.00 15.00 N ATOM 439 CA GLU A 458 5.505 -5.548 -3.854 1.00 15.00 C ATOM 440 C GLU A 458 5.613 -4.036 -3.710 1.00 15.00 C ATOM 441 O GLU A 458 4.915 -3.291 -4.398 1.00 15.00 O ATOM 442 CB GLU A 458 6.008 -6.006 -5.222 1.00 15.00 C ATOM 443 CG GLU A 458 6.111 -7.515 -5.350 1.00 15.00 C ATOM 444 CD GLU A 458 6.862 -7.939 -6.590 1.00 15.00 C ATOM 445 OE1 GLU A 458 8.107 -7.822 -6.601 1.00 15.00 O ATOM 446 OE2 GLU A 458 6.218 -8.396 -7.554 1.00 15.00 O1- ATOM 0 H GLU A 458 3.488 -5.526 -4.360 1.00 15.00 H new ATOM 0 HA GLU A 458 6.130 -6.049 -3.115 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.337 -5.628 -5.993 1.00 15.00 H new ATOM 0 HB3 GLU A 458 6.987 -5.565 -5.408 1.00 15.00 H new ATOM 0 HG2 GLU A 458 6.612 -7.918 -4.470 1.00 15.00 H new ATOM 0 HG3 GLU A 458 5.109 -7.944 -5.371 1.00 15.00 H new ATOM 453 N LYS A 459 6.470 -3.596 -2.803 1.00 15.00 N ATOM 454 CA LYS A 459 6.501 -2.203 -2.357 1.00 15.00 C ATOM 455 C LYS A 459 6.775 -1.224 -3.496 1.00 15.00 C ATOM 456 O LYS A 459 7.814 -1.295 -4.154 1.00 15.00 O ATOM 457 CB LYS A 459 7.549 -2.045 -1.260 1.00 15.00 C ATOM 458 CG LYS A 459 7.433 -3.104 -0.176 1.00 15.00 C ATOM 459 CD LYS A 459 8.407 -2.866 0.958 1.00 15.00 C ATOM 460 CE LYS A 459 9.850 -2.926 0.472 1.00 15.00 C ATOM 461 NZ LYS A 459 10.180 -4.241 -0.144 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.166 -4.190 -2.352 1.00 15.00 H new ATOM 0 HA LYS A 459 5.512 -1.960 -1.969 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.543 -2.094 -1.704 1.00 15.00 H new ATOM 0 HB3 LYS A 459 7.450 -1.058 -0.809 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.416 -3.111 0.216 1.00 15.00 H new ATOM 0 HG3 LYS A 459 7.615 -4.087 -0.609 1.00 15.00 H new ATOM 0 HD2 LYS A 459 8.213 -1.892 1.408 1.00 15.00 H new ATOM 0 HD3 LYS A 459 8.252 -3.613 1.736 1.00 15.00 H new ATOM 0 HE2 LYS A 459 10.020 -2.133 -0.256 1.00 15.00 H new ATOM 0 HE3 LYS A 459 10.522 -2.740 1.310 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 11.209 -4.315 -0.274 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 9.854 -5.008 0.479 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 9.708 -4.320 -1.067 1.00 15.00 H new ATOM 475 N PRO A 460 5.841 -0.282 -3.725 1.00 15.00 N ATOM 476 CA PRO A 460 5.950 0.715 -4.788 1.00 15.00 C ATOM 477 C PRO A 460 6.727 1.966 -4.366 1.00 15.00 C ATOM 478 O PRO A 460 7.103 2.783 -5.207 1.00 15.00 O ATOM 479 CB PRO A 460 4.493 1.066 -5.072 1.00 15.00 C ATOM 480 CG PRO A 460 3.788 0.879 -3.767 1.00 15.00 C ATOM 481 CD PRO A 460 4.577 -0.137 -2.972 1.00 15.00 C ATOM 0 HA PRO A 460 6.500 0.331 -5.647 1.00 15.00 H new ATOM 0 HB2 PRO A 460 4.397 2.091 -5.429 1.00 15.00 H new ATOM 0 HB3 PRO A 460 4.074 0.419 -5.843 1.00 15.00 H new ATOM 0 HG2 PRO A 460 3.723 1.823 -3.227 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.767 0.533 -3.928 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.757 0.207 -1.953 1.00 15.00 H new ATOM 0 HD3 PRO A 460 4.045 -1.086 -2.899 1.00 15.00 H new