USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 212 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 449 ASN : amide:sc= -2.91! C(o=-3.5!,f=-12!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= -0.612 USER MOD Single : A 436 THR OG1 : rot 97:sc= 0.00466 USER MOD Single : A 439 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0447) USER MOD Single : A 440 THR OG1 : rot -133:sc= -0.845! USER MOD Single : A 444 LYS NZ :NH3+ 148:sc= 1.27 (180deg=1.01) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= 0.159 USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc=-0.00462 X(o=-0.0046,f=0) USER MOD Single : A 455 SER OG : rot 177:sc= 1.03 USER MOD Single : A 456 THR OG1 : rot -70:sc= 1.29 USER MOD Single : A 459 LYS NZ :NH3+ -134:sc= -1.7! (180deg=-4.28!) USER MOD ----------------------------------------------------------------- ATOM 29 N TRP A 435 5.250 -2.064 4.576 1.00 15.00 N ATOM 30 CA TRP A 435 4.063 -1.441 4.010 1.00 15.00 C ATOM 31 C TRP A 435 4.436 -0.153 3.278 1.00 15.00 C ATOM 32 O TRP A 435 5.182 0.669 3.808 1.00 15.00 O ATOM 33 CB TRP A 435 3.048 -1.129 5.114 1.00 15.00 C ATOM 34 CG TRP A 435 2.656 -2.321 5.943 1.00 15.00 C ATOM 35 CD1 TRP A 435 2.747 -2.437 7.298 1.00 15.00 C ATOM 36 CD2 TRP A 435 2.120 -3.564 5.471 1.00 15.00 C ATOM 37 NE1 TRP A 435 2.286 -3.667 7.701 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.900 -4.380 6.599 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.802 -4.064 4.210 1.00 15.00 C ATOM 40 CZ2 TRP A 435 1.375 -5.667 6.495 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.287 -5.342 4.112 1.00 15.00 C ATOM 42 CH2 TRP A 435 1.077 -6.131 5.243 1.00 15.00 C ATOM 0 HA TRP A 435 3.616 -2.137 3.300 1.00 15.00 H new ATOM 0 HB2 TRP A 435 3.465 -0.365 5.770 1.00 15.00 H new ATOM 0 HB3 TRP A 435 2.152 -0.705 4.660 1.00 15.00 H new ATOM 0 HD1 TRP A 435 3.127 -1.672 7.959 1.00 15.00 H new ATOM 0 HE1 TRP A 435 2.239 -3.995 8.666 1.00 15.00 H new ATOM 0 HE3 TRP A 435 1.955 -3.463 3.326 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 1.209 -6.276 7.371 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.041 -5.739 3.138 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.672 -7.126 5.128 1.00 15.00 H new ATOM 53 N THR A 436 3.923 0.024 2.067 1.00 15.00 N ATOM 54 CA THR A 436 4.167 1.242 1.310 1.00 15.00 C ATOM 55 C THR A 436 2.935 2.139 1.302 1.00 15.00 C ATOM 56 O THR A 436 1.945 1.826 0.644 1.00 15.00 O ATOM 57 CB THR A 436 4.547 0.924 -0.151 1.00 15.00 C ATOM 58 OG1 THR A 436 5.741 0.125 -0.189 1.00 15.00 O ATOM 59 CG2 THR A 436 4.743 2.207 -0.961 1.00 15.00 C ATOM 0 H THR A 436 3.336 -0.660 1.590 1.00 15.00 H new ATOM 0 HA THR A 436 4.994 1.757 1.799 1.00 15.00 H new ATOM 0 HB THR A 436 3.728 0.362 -0.600 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.499 -0.821 -0.277 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.010 1.953 -1.987 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.818 2.783 -0.959 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.541 2.801 -0.515 1.00 15.00 H new ATOM 67 N GLU A 437 2.986 3.246 2.027 1.00 15.00 N ATOM 68 CA GLU A 437 1.920 4.231 1.959 1.00 15.00 C ATOM 69 C GLU A 437 2.236 5.230 0.862 1.00 15.00 C ATOM 70 O GLU A 437 2.972 6.196 1.080 1.00 15.00 O ATOM 71 CB GLU A 437 1.718 4.972 3.287 1.00 15.00 C ATOM 72 CG GLU A 437 1.289 4.092 4.450 1.00 15.00 C ATOM 73 CD GLU A 437 2.411 3.229 4.975 1.00 15.00 C ATOM 74 OE1 GLU A 437 3.474 3.786 5.327 1.00 15.00 O1- ATOM 75 OE2 GLU A 437 2.239 1.998 5.043 1.00 15.00 O ATOM 0 H GLU A 437 3.747 3.483 2.663 1.00 15.00 H new ATOM 0 HA GLU A 437 0.993 3.700 1.742 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.649 5.472 3.553 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.968 5.750 3.142 1.00 15.00 H new ATOM 0 HG2 GLU A 437 0.913 4.721 5.257 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.464 3.454 4.132 1.00 15.00 H new ATOM 82 N ARG A 438 1.724 4.979 -0.325 1.00 15.00 N ATOM 83 CA ARG A 438 2.006 5.837 -1.456 1.00 15.00 C ATOM 84 C ARG A 438 0.830 6.803 -1.669 1.00 15.00 C ATOM 85 O ARG A 438 -0.309 6.346 -1.766 1.00 15.00 O ATOM 86 CB ARG A 438 2.220 4.991 -2.715 1.00 15.00 C ATOM 87 CG ARG A 438 2.531 5.812 -3.955 1.00 15.00 C ATOM 88 CD ARG A 438 2.763 4.930 -5.173 1.00 15.00 C ATOM 89 NE ARG A 438 3.027 5.720 -6.373 1.00 15.00 N ATOM 90 CZ ARG A 438 3.213 5.209 -7.587 1.00 15.00 C ATOM 91 NH1 ARG A 438 3.122 3.899 -7.794 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 3.477 6.027 -8.600 1.00 15.00 N ATOM 0 H ARG A 438 1.112 4.190 -0.531 1.00 15.00 H new ATOM 0 HA ARG A 438 2.913 6.408 -1.258 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.037 4.292 -2.538 1.00 15.00 H new ATOM 0 HB3 ARG A 438 1.326 4.396 -2.899 1.00 15.00 H new ATOM 0 HG2 ARG A 438 1.707 6.497 -4.154 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.416 6.422 -3.774 1.00 15.00 H new ATOM 0 HD2 ARG A 438 3.605 4.264 -4.984 1.00 15.00 H new ATOM 0 HD3 ARG A 438 1.889 4.300 -5.338 1.00 15.00 H new ATOM 0 HE ARG A 438 3.072 6.734 -6.273 1.00 15.00 H new ATOM 0 HH11 ARG A 438 2.907 3.274 -7.017 1.00 15.00 H new ATOM 0 HH12 ARG A 438 3.267 3.519 -8.730 1.00 15.00 H new ATOM 0 HH21 ARG A 438 3.535 7.033 -8.441 1.00 15.00 H new ATOM 0 HH22 ARG A 438 3.622 5.649 -9.536 1.00 15.00 H new ATOM 106 N LYS A 439 1.067 8.122 -1.767 1.00 15.00 N ATOM 107 CA LYS A 439 -0.030 9.041 -1.996 1.00 15.00 C ATOM 108 C LYS A 439 -0.233 9.213 -3.488 1.00 15.00 C ATOM 109 O LYS A 439 0.581 9.823 -4.176 1.00 15.00 O ATOM 110 CB LYS A 439 0.221 10.399 -1.335 1.00 15.00 C ATOM 111 CG LYS A 439 0.307 10.342 0.181 1.00 15.00 C ATOM 112 CD LYS A 439 0.266 11.736 0.786 1.00 15.00 C ATOM 113 CE LYS A 439 0.369 11.704 2.304 1.00 15.00 C ATOM 114 NZ LYS A 439 1.716 11.269 2.759 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.987 8.555 -1.692 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.930 8.622 -1.545 1.00 15.00 H new ATOM 0 HB2 LYS A 439 1.149 10.816 -1.726 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.579 11.083 -1.618 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.519 9.748 0.573 1.00 15.00 H new ATOM 0 HG3 LYS A 439 1.229 9.841 0.477 1.00 15.00 H new ATOM 0 HD2 LYS A 439 1.084 12.331 0.380 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -0.662 12.229 0.496 1.00 15.00 H new ATOM 0 HE2 LYS A 439 0.153 12.695 2.704 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -0.386 11.027 2.705 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 1.778 11.357 3.793 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 1.871 10.277 2.486 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 2.442 11.867 2.316 1.00 15.00 H new ATOM 128 N THR A 440 -1.300 8.627 -3.980 1.00 15.00 N ATOM 129 CA THR A 440 -1.606 8.645 -5.397 1.00 15.00 C ATOM 130 C THR A 440 -2.459 9.864 -5.744 1.00 15.00 C ATOM 131 O THR A 440 -3.319 10.273 -4.960 1.00 15.00 O ATOM 132 CB THR A 440 -2.350 7.353 -5.757 1.00 15.00 C ATOM 133 OG1 THR A 440 -1.832 6.290 -4.958 1.00 15.00 O ATOM 134 CG2 THR A 440 -2.182 6.986 -7.218 1.00 15.00 C ATOM 0 H THR A 440 -1.982 8.124 -3.412 1.00 15.00 H new ATOM 0 HA THR A 440 -0.681 8.708 -5.970 1.00 15.00 H new ATOM 0 HB THR A 440 -3.412 7.513 -5.570 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.647 5.513 -5.527 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.726 6.065 -7.427 1.00 15.00 H new ATOM 0 HG22 THR A 440 -2.575 7.789 -7.842 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.124 6.840 -7.437 1.00 15.00 H new ATOM 142 N ALA A 441 -2.222 10.428 -6.930 1.00 15.00 N ATOM 143 CA ALA A 441 -2.864 11.677 -7.348 1.00 15.00 C ATOM 144 C ALA A 441 -4.367 11.514 -7.564 1.00 15.00 C ATOM 145 O ALA A 441 -5.061 12.471 -7.905 1.00 15.00 O ATOM 146 CB ALA A 441 -2.206 12.206 -8.613 1.00 15.00 C ATOM 0 H ALA A 441 -1.585 10.036 -7.623 1.00 15.00 H new ATOM 0 HA ALA A 441 -2.731 12.396 -6.539 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -2.691 13.134 -8.915 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -1.149 12.394 -8.422 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -2.305 11.469 -9.410 1.00 15.00 H new ATOM 152 N ASP A 442 -4.863 10.301 -7.365 1.00 15.00 N ATOM 153 CA ASP A 442 -6.293 10.036 -7.441 1.00 15.00 C ATOM 154 C ASP A 442 -6.965 10.448 -6.130 1.00 15.00 C ATOM 155 O ASP A 442 -8.186 10.407 -5.994 1.00 15.00 O ATOM 156 CB ASP A 442 -6.536 8.548 -7.726 1.00 15.00 C ATOM 157 CG ASP A 442 -7.990 8.231 -8.013 1.00 15.00 C ATOM 158 OD1 ASP A 442 -8.457 8.538 -9.129 1.00 15.00 O1- ATOM 159 OD2 ASP A 442 -8.673 7.680 -7.126 1.00 15.00 O ATOM 0 H ASP A 442 -4.294 9.482 -7.149 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.725 10.619 -8.254 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -5.928 8.243 -8.578 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -6.204 7.961 -6.870 1.00 15.00 H new ATOM 164 N GLY A 443 -6.146 10.866 -5.171 1.00 15.00 N ATOM 165 CA GLY A 443 -6.650 11.251 -3.869 1.00 15.00 C ATOM 166 C GLY A 443 -6.695 10.078 -2.918 1.00 15.00 C ATOM 167 O GLY A 443 -7.403 10.104 -1.912 1.00 15.00 O ATOM 0 H GLY A 443 -5.134 10.945 -5.275 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -6.018 12.034 -3.451 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -7.650 11.672 -3.976 1.00 15.00 H new ATOM 171 N LYS A 444 -5.924 9.050 -3.235 1.00 15.00 N ATOM 172 CA LYS A 444 -5.917 7.827 -2.448 1.00 15.00 C ATOM 173 C LYS A 444 -4.498 7.445 -2.052 1.00 15.00 C ATOM 174 O LYS A 444 -3.605 7.387 -2.891 1.00 15.00 O ATOM 175 CB LYS A 444 -6.553 6.679 -3.240 1.00 15.00 C ATOM 176 CG LYS A 444 -8.039 6.857 -3.515 1.00 15.00 C ATOM 177 CD LYS A 444 -8.600 5.683 -4.304 1.00 15.00 C ATOM 178 CE LYS A 444 -10.096 5.827 -4.537 1.00 15.00 C ATOM 179 NZ LYS A 444 -10.427 7.068 -5.287 1.00 15.00 N1+ ATOM 0 H LYS A 444 -5.292 9.039 -4.036 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.498 8.007 -1.544 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -6.029 6.575 -4.190 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -6.406 5.749 -2.691 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -8.576 6.954 -2.572 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -8.200 7.781 -4.070 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -8.087 5.611 -5.263 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -8.403 4.755 -3.766 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -10.462 4.961 -5.089 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -10.613 5.835 -3.578 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -11.267 6.903 -5.878 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -10.622 7.838 -4.616 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -9.624 7.332 -5.893 1.00 15.00 H new ATOM 193 N THR A 445 -4.297 7.195 -0.771 1.00 15.00 N ATOM 194 CA THR A 445 -3.030 6.674 -0.291 1.00 15.00 C ATOM 195 C THR A 445 -3.107 5.151 -0.240 1.00 15.00 C ATOM 196 O THR A 445 -3.668 4.585 0.699 1.00 15.00 O ATOM 197 CB THR A 445 -2.693 7.233 1.107 1.00 15.00 C ATOM 198 OG1 THR A 445 -2.814 8.663 1.098 1.00 15.00 O ATOM 199 CG2 THR A 445 -1.283 6.843 1.524 1.00 15.00 C ATOM 0 H THR A 445 -4.996 7.345 -0.043 1.00 15.00 H new ATOM 0 HA THR A 445 -2.239 6.985 -0.974 1.00 15.00 H new ATOM 0 HB THR A 445 -3.395 6.808 1.825 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.601 9.015 1.988 1.00 15.00 H new ATOM 0 HG21 THR A 445 -1.070 7.249 2.513 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.199 5.757 1.553 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.567 7.243 0.806 1.00 15.00 H new ATOM 207 N TYR A 446 -2.573 4.487 -1.259 1.00 15.00 N ATOM 208 CA TYR A 446 -2.723 3.045 -1.361 1.00 15.00 C ATOM 209 C TYR A 446 -1.483 2.343 -0.850 1.00 15.00 C ATOM 210 O TYR A 446 -0.359 2.829 -1.012 1.00 15.00 O ATOM 211 CB TYR A 446 -3.053 2.615 -2.795 1.00 15.00 C ATOM 212 CG TYR A 446 -1.883 2.456 -3.745 1.00 15.00 C ATOM 213 CD1 TYR A 446 -1.335 3.544 -4.408 1.00 15.00 C ATOM 214 CD2 TYR A 446 -1.350 1.197 -4.004 1.00 15.00 C ATOM 215 CE1 TYR A 446 -0.290 3.386 -5.294 1.00 15.00 C ATOM 216 CE2 TYR A 446 -0.304 1.035 -4.887 1.00 15.00 C ATOM 217 CZ TYR A 446 0.222 2.131 -5.531 1.00 15.00 C ATOM 218 OH TYR A 446 1.268 1.973 -6.414 1.00 15.00 O ATOM 0 H TYR A 446 -2.040 4.918 -2.014 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.564 2.750 -0.733 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -3.587 1.666 -2.751 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.739 3.347 -3.220 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -1.733 4.531 -4.227 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -1.763 0.333 -3.505 1.00 15.00 H new ATOM 0 HE1 TYR A 446 0.125 4.245 -5.800 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.101 0.051 -5.073 1.00 15.00 H new ATOM 0 HH TYR A 446 1.511 1.025 -6.467 1.00 15.00 H new ATOM 228 N TYR A 447 -1.697 1.188 -0.252 1.00 15.00 N ATOM 229 CA TYR A 447 -0.637 0.475 0.414 1.00 15.00 C ATOM 230 C TYR A 447 -0.187 -0.722 -0.423 1.00 15.00 C ATOM 231 O TYR A 447 -0.867 -1.737 -0.496 1.00 15.00 O ATOM 232 CB TYR A 447 -1.110 0.038 1.807 1.00 15.00 C ATOM 233 CG TYR A 447 -1.957 1.095 2.490 1.00 15.00 C ATOM 234 CD1 TYR A 447 -1.383 2.243 3.022 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.336 0.958 2.571 1.00 15.00 C ATOM 236 CE1 TYR A 447 -2.159 3.222 3.609 1.00 15.00 C ATOM 237 CE2 TYR A 447 -4.118 1.929 3.163 1.00 15.00 C ATOM 238 CZ TYR A 447 -3.525 3.061 3.679 1.00 15.00 C ATOM 239 OH TYR A 447 -4.301 4.041 4.258 1.00 15.00 O ATOM 0 H TYR A 447 -2.605 0.724 -0.216 1.00 15.00 H new ATOM 0 HA TYR A 447 0.224 1.133 0.531 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -1.685 -0.884 1.719 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.243 -0.186 2.428 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.312 2.372 2.975 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -3.806 0.075 2.163 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.697 4.111 4.012 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.189 1.802 3.222 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.243 3.773 4.226 1.00 15.00 H new ATOM 249 N TYR A 448 0.943 -0.574 -1.090 1.00 15.00 N ATOM 250 CA TYR A 448 1.533 -1.669 -1.849 1.00 15.00 C ATOM 251 C TYR A 448 2.470 -2.484 -0.957 1.00 15.00 C ATOM 252 O TYR A 448 3.422 -1.951 -0.383 1.00 15.00 O ATOM 253 CB TYR A 448 2.323 -1.102 -3.033 1.00 15.00 C ATOM 254 CG TYR A 448 2.957 -2.146 -3.931 1.00 15.00 C ATOM 255 CD1 TYR A 448 2.237 -2.736 -4.963 1.00 15.00 C ATOM 256 CD2 TYR A 448 4.281 -2.529 -3.755 1.00 15.00 C ATOM 257 CE1 TYR A 448 2.818 -3.677 -5.794 1.00 15.00 C ATOM 258 CE2 TYR A 448 4.868 -3.469 -4.579 1.00 15.00 C ATOM 259 CZ TYR A 448 4.134 -4.039 -5.596 1.00 15.00 C ATOM 260 OH TYR A 448 4.720 -4.970 -6.421 1.00 15.00 O ATOM 0 H TYR A 448 1.475 0.296 -1.123 1.00 15.00 H new ATOM 0 HA TYR A 448 0.736 -2.317 -2.214 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.657 -0.483 -3.633 1.00 15.00 H new ATOM 0 HB3 TYR A 448 3.106 -0.448 -2.650 1.00 15.00 H new ATOM 0 HD1 TYR A 448 1.206 -2.455 -5.119 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.861 -2.084 -2.960 1.00 15.00 H new ATOM 0 HE1 TYR A 448 2.245 -4.125 -6.592 1.00 15.00 H new ATOM 0 HE2 TYR A 448 5.898 -3.756 -4.427 1.00 15.00 H new ATOM 0 HH TYR A 448 5.650 -5.111 -6.147 1.00 15.00 H new ATOM 270 N ASN A 449 2.176 -3.771 -0.838 1.00 15.00 N ATOM 271 CA ASN A 449 2.944 -4.673 0.007 1.00 15.00 C ATOM 272 C ASN A 449 3.841 -5.576 -0.827 1.00 15.00 C ATOM 273 O ASN A 449 3.374 -6.264 -1.732 1.00 15.00 O ATOM 274 CB ASN A 449 1.998 -5.538 0.838 1.00 15.00 C ATOM 275 CG ASN A 449 2.733 -6.573 1.665 1.00 15.00 C ATOM 276 OD1 ASN A 449 3.869 -6.359 2.084 1.00 15.00 O ATOM 277 ND2 ASN A 449 2.091 -7.707 1.902 1.00 15.00 N ATOM 0 H ASN A 449 1.399 -4.219 -1.324 1.00 15.00 H new ATOM 0 HA ASN A 449 3.569 -4.068 0.663 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.413 -4.899 1.499 1.00 15.00 H new ATOM 0 HB3 ASN A 449 1.294 -6.041 0.175 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.539 -8.442 2.450 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.149 -7.846 1.536 1.00 15.00 H new ATOM 284 N ASN A 450 5.118 -5.607 -0.481 1.00 15.00 N ATOM 285 CA ASN A 450 6.083 -6.420 -1.208 1.00 15.00 C ATOM 286 C ASN A 450 6.249 -7.782 -0.554 1.00 15.00 C ATOM 287 O ASN A 450 6.891 -8.669 -1.111 1.00 15.00 O ATOM 288 CB ASN A 450 7.443 -5.721 -1.288 1.00 15.00 C ATOM 289 CG ASN A 450 7.493 -4.650 -2.358 1.00 15.00 C ATOM 290 OD1 ASN A 450 7.176 -3.487 -2.110 1.00 15.00 O ATOM 291 ND2 ASN A 450 7.905 -5.032 -3.558 1.00 15.00 N ATOM 0 H ASN A 450 5.511 -5.079 0.298 1.00 15.00 H new ATOM 0 HA ASN A 450 5.697 -6.557 -2.218 1.00 15.00 H new ATOM 0 HB2 ASN A 450 7.673 -5.273 -0.321 1.00 15.00 H new ATOM 0 HB3 ASN A 450 8.216 -6.463 -1.487 1.00 15.00 H new ATOM 0 HD21 ASN A 450 7.968 -4.352 -4.316 1.00 15.00 H new ATOM 0 HD22 ASN A 450 8.159 -6.006 -3.724 1.00 15.00 H new ATOM 298 N ARG A 451 5.668 -7.944 0.634 1.00 15.00 N ATOM 299 CA ARG A 451 5.787 -9.202 1.366 1.00 15.00 C ATOM 300 C ARG A 451 5.083 -10.332 0.633 1.00 15.00 C ATOM 301 O ARG A 451 5.626 -11.429 0.491 1.00 15.00 O ATOM 302 CB ARG A 451 5.219 -9.077 2.784 1.00 15.00 C ATOM 303 CG ARG A 451 5.965 -8.080 3.652 1.00 15.00 C ATOM 304 CD ARG A 451 7.424 -8.471 3.827 1.00 15.00 C ATOM 305 NE ARG A 451 7.585 -9.686 4.626 1.00 15.00 N ATOM 306 CZ ARG A 451 8.767 -10.214 4.940 1.00 15.00 C ATOM 307 NH1 ARG A 451 9.883 -9.717 4.424 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 8.833 -11.268 5.739 1.00 15.00 N ATOM 0 H ARG A 451 5.116 -7.227 1.105 1.00 15.00 H new ATOM 0 HA ARG A 451 6.850 -9.434 1.434 1.00 15.00 H new ATOM 0 HB2 ARG A 451 4.172 -8.780 2.722 1.00 15.00 H new ATOM 0 HB3 ARG A 451 5.245 -10.055 3.264 1.00 15.00 H new ATOM 0 HG2 ARG A 451 5.905 -7.089 3.202 1.00 15.00 H new ATOM 0 HG3 ARG A 451 5.485 -8.017 4.629 1.00 15.00 H new ATOM 0 HD2 ARG A 451 7.877 -8.622 2.847 1.00 15.00 H new ATOM 0 HD3 ARG A 451 7.962 -7.652 4.304 1.00 15.00 H new ATOM 0 HE ARG A 451 6.744 -10.156 4.962 1.00 15.00 H new ATOM 0 HH11 ARG A 451 9.840 -8.925 3.782 1.00 15.00 H new ATOM 0 HH12 ARG A 451 10.785 -10.126 4.669 1.00 15.00 H new ATOM 0 HH21 ARG A 451 7.978 -11.677 6.115 1.00 15.00 H new ATOM 0 HH22 ARG A 451 9.739 -11.671 5.978 1.00 15.00 H new ATOM 322 N THR A 452 3.866 -10.065 0.191 1.00 15.00 N ATOM 323 CA THR A 452 3.070 -11.057 -0.511 1.00 15.00 C ATOM 324 C THR A 452 2.719 -10.580 -1.916 1.00 15.00 C ATOM 325 O THR A 452 2.029 -11.284 -2.656 1.00 15.00 O ATOM 326 CB THR A 452 1.779 -11.386 0.255 1.00 15.00 C ATOM 327 OG1 THR A 452 1.080 -10.181 0.589 1.00 15.00 O ATOM 328 CG2 THR A 452 2.084 -12.172 1.521 1.00 15.00 C ATOM 0 H THR A 452 3.405 -9.163 0.307 1.00 15.00 H new ATOM 0 HA THR A 452 3.674 -11.961 -0.581 1.00 15.00 H new ATOM 0 HB THR A 452 1.150 -11.999 -0.390 1.00 15.00 H new ATOM 0 HG1 THR A 452 0.259 -10.403 1.075 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.154 -12.393 2.045 1.00 15.00 H new ATOM 0 HG22 THR A 452 2.583 -13.105 1.259 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.734 -11.582 2.168 1.00 15.00 H new ATOM 336 N LEU A 453 3.185 -9.371 -2.257 1.00 15.00 N ATOM 337 CA LEU A 453 2.839 -8.714 -3.524 1.00 15.00 C ATOM 338 C LEU A 453 1.375 -8.298 -3.504 1.00 15.00 C ATOM 339 O LEU A 453 0.718 -8.212 -4.541 1.00 15.00 O ATOM 340 CB LEU A 453 3.124 -9.628 -4.724 1.00 15.00 C ATOM 341 CG LEU A 453 4.596 -9.993 -4.928 1.00 15.00 C ATOM 342 CD1 LEU A 453 4.746 -10.942 -6.105 1.00 15.00 C ATOM 343 CD2 LEU A 453 5.435 -8.740 -5.140 1.00 15.00 C ATOM 0 H LEU A 453 3.810 -8.823 -1.665 1.00 15.00 H new ATOM 0 HA LEU A 453 3.462 -7.827 -3.633 1.00 15.00 H new ATOM 0 HB2 LEU A 453 2.551 -10.548 -4.604 1.00 15.00 H new ATOM 0 HB3 LEU A 453 2.758 -9.140 -5.627 1.00 15.00 H new ATOM 0 HG LEU A 453 4.955 -10.495 -4.030 1.00 15.00 H new ATOM 0 HD11 LEU A 453 5.798 -11.193 -6.238 1.00 15.00 H new ATOM 0 HD12 LEU A 453 4.177 -11.852 -5.913 1.00 15.00 H new ATOM 0 HD13 LEU A 453 4.370 -10.463 -7.009 1.00 15.00 H new ATOM 0 HD21 LEU A 453 6.478 -9.021 -5.283 1.00 15.00 H new ATOM 0 HD22 LEU A 453 5.078 -8.208 -6.022 1.00 15.00 H new ATOM 0 HD23 LEU A 453 5.350 -8.093 -4.267 1.00 15.00 H new ATOM 355 N GLU A 454 0.898 -7.977 -2.311 1.00 15.00 N ATOM 356 CA GLU A 454 -0.499 -7.642 -2.092 1.00 15.00 C ATOM 357 C GLU A 454 -0.727 -6.146 -2.268 1.00 15.00 C ATOM 358 O GLU A 454 0.064 -5.336 -1.789 1.00 15.00 O ATOM 359 CB GLU A 454 -0.907 -8.049 -0.675 1.00 15.00 C ATOM 360 CG GLU A 454 -2.390 -7.883 -0.389 1.00 15.00 C ATOM 361 CD GLU A 454 -2.725 -8.071 1.073 1.00 15.00 C ATOM 362 OE1 GLU A 454 -2.379 -9.132 1.632 1.00 15.00 O ATOM 363 OE2 GLU A 454 -3.354 -7.167 1.661 1.00 15.00 O1- ATOM 0 H GLU A 454 1.470 -7.942 -1.467 1.00 15.00 H new ATOM 0 HA GLU A 454 -1.103 -8.180 -2.823 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.630 -9.091 -0.513 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -0.340 -7.454 0.041 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.708 -6.890 -0.706 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.953 -8.603 -0.982 1.00 15.00 H new ATOM 370 N SER A 455 -1.798 -5.776 -2.945 1.00 15.00 N ATOM 371 CA SER A 455 -2.197 -4.387 -3.009 1.00 15.00 C ATOM 372 C SER A 455 -3.315 -4.152 -1.994 1.00 15.00 C ATOM 373 O SER A 455 -4.453 -4.573 -2.203 1.00 15.00 O ATOM 374 CB SER A 455 -2.646 -4.017 -4.427 1.00 15.00 C ATOM 375 OG SER A 455 -2.704 -2.610 -4.604 1.00 15.00 O ATOM 0 H SER A 455 -2.404 -6.418 -3.456 1.00 15.00 H new ATOM 0 HA SER A 455 -1.349 -3.747 -2.764 1.00 15.00 H new ATOM 0 HB2 SER A 455 -1.956 -4.448 -5.152 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.627 -4.450 -4.624 1.00 15.00 H new ATOM 0 HG SER A 455 -2.946 -2.407 -5.532 1.00 15.00 H new ATOM 381 N THR A 456 -2.968 -3.528 -0.882 1.00 15.00 N ATOM 382 CA THR A 456 -3.888 -3.333 0.225 1.00 15.00 C ATOM 383 C THR A 456 -4.417 -1.903 0.221 1.00 15.00 C ATOM 384 O THR A 456 -3.643 -0.948 0.181 1.00 15.00 O ATOM 385 CB THR A 456 -3.179 -3.614 1.563 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.303 -4.741 1.421 1.00 15.00 O ATOM 387 CG2 THR A 456 -4.184 -3.893 2.670 1.00 15.00 C ATOM 0 H THR A 456 -2.038 -3.141 -0.721 1.00 15.00 H new ATOM 0 HA THR A 456 -4.721 -4.026 0.109 1.00 15.00 H new ATOM 0 HB THR A 456 -2.604 -2.728 1.833 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.835 -5.559 1.325 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.654 -4.088 3.602 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.835 -3.028 2.797 1.00 15.00 H new ATOM 0 HG23 THR A 456 -4.784 -4.763 2.405 1.00 15.00 H new ATOM 395 N TRP A 457 -5.731 -1.751 0.221 1.00 15.00 N ATOM 396 CA TRP A 457 -6.328 -0.423 0.154 1.00 15.00 C ATOM 397 C TRP A 457 -7.113 -0.080 1.421 1.00 15.00 C ATOM 398 O TRP A 457 -7.631 1.027 1.559 1.00 15.00 O ATOM 399 CB TRP A 457 -7.173 -0.301 -1.126 1.00 15.00 C ATOM 400 CG TRP A 457 -6.297 -0.372 -2.343 1.00 15.00 C ATOM 401 CD1 TRP A 457 -5.555 -1.448 -2.743 1.00 15.00 C ATOM 402 CD2 TRP A 457 -6.035 0.667 -3.297 1.00 15.00 C ATOM 403 NE1 TRP A 457 -4.819 -1.130 -3.848 1.00 15.00 N ATOM 404 CE2 TRP A 457 -5.097 0.153 -4.215 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.487 1.982 -3.465 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -4.597 0.898 -5.273 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -5.995 2.722 -4.530 1.00 15.00 C ATOM 408 CH2 TRP A 457 -5.055 2.180 -5.417 1.00 15.00 C ATOM 0 H TRP A 457 -6.400 -2.520 0.266 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.531 0.319 0.102 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -7.914 -1.100 -1.157 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -7.720 0.642 -1.119 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -5.551 -2.411 -2.255 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -4.166 -1.753 -4.323 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -7.203 2.411 -2.780 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.873 0.482 -5.958 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -6.342 3.734 -4.678 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -4.684 2.786 -6.231 1.00 15.00 H new ATOM 419 N GLU A 458 -7.190 -1.029 2.344 1.00 15.00 N ATOM 420 CA GLU A 458 -7.679 -0.762 3.689 1.00 15.00 C ATOM 421 C GLU A 458 -6.578 -1.104 4.692 1.00 15.00 C ATOM 422 O GLU A 458 -5.914 -2.128 4.551 1.00 15.00 O ATOM 423 CB GLU A 458 -8.942 -1.577 3.975 1.00 15.00 C ATOM 424 CG GLU A 458 -9.591 -1.236 5.308 1.00 15.00 C ATOM 425 CD GLU A 458 -9.975 0.229 5.411 1.00 15.00 C ATOM 426 OE1 GLU A 458 -9.071 1.082 5.562 1.00 15.00 O ATOM 427 OE2 GLU A 458 -11.184 0.536 5.347 1.00 15.00 O1- ATOM 0 H GLU A 458 -6.917 -1.999 2.183 1.00 15.00 H new ATOM 0 HA GLU A 458 -7.938 0.293 3.779 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -9.663 -1.409 3.175 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -8.692 -2.638 3.962 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -10.480 -1.852 5.443 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -8.904 -1.486 6.117 1.00 15.00 H new ATOM 434 N LYS A 459 -6.394 -0.262 5.701 1.00 15.00 N ATOM 435 CA LYS A 459 -5.298 -0.446 6.649 1.00 15.00 C ATOM 436 C LYS A 459 -5.512 -1.658 7.548 1.00 15.00 C ATOM 437 O LYS A 459 -6.545 -1.785 8.209 1.00 15.00 O ATOM 438 CB LYS A 459 -5.091 0.811 7.495 1.00 15.00 C ATOM 439 CG LYS A 459 -4.436 1.937 6.716 1.00 15.00 C ATOM 440 CD LYS A 459 -4.118 3.156 7.575 1.00 15.00 C ATOM 441 CE LYS A 459 -2.997 2.905 8.586 1.00 15.00 C ATOM 442 NZ LYS A 459 -3.427 2.066 9.740 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.984 0.550 5.885 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.399 -0.628 6.061 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -6.054 1.150 7.877 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -4.474 0.565 8.359 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -3.515 1.569 6.263 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.094 2.237 5.901 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -3.835 3.985 6.927 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -5.018 3.461 8.109 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -2.163 2.418 8.081 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -2.630 3.862 8.957 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -3.089 2.494 10.625 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -4.465 2.007 9.758 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -3.028 1.111 9.643 1.00 15.00 H new ATOM 456 N PRO A 460 -4.515 -2.559 7.578 1.00 15.00 N ATOM 457 CA PRO A 460 -4.535 -3.759 8.421 1.00 15.00 C ATOM 458 C PRO A 460 -4.459 -3.421 9.909 1.00 15.00 C ATOM 459 O PRO A 460 -3.433 -2.861 10.340 1.00 15.00 O ATOM 460 CB PRO A 460 -3.287 -4.531 7.979 1.00 15.00 C ATOM 461 CG PRO A 460 -2.383 -3.504 7.391 1.00 15.00 C ATOM 462 CD PRO A 460 -3.281 -2.470 6.777 1.00 15.00 C ATOM 463 OXT PRO A 460 -5.419 -3.733 10.643 1.00 15.00 O ATOM 0 HA PRO A 460 -5.460 -4.324 8.304 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.815 -5.034 8.823 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.538 -5.300 7.249 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.744 -3.062 8.156 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -1.725 -3.945 6.642 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.840 -1.475 6.830 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.471 -2.679 5.724 1.00 15.00 H new