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 Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -168:sc= -0.0245 (180deg=-0.242) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ 156:sc= 1.02 (180deg=0.574) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= -0.433 USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 130:sc= -0.396 USER MOD Single : A 449 ASN : amide:sc= -0.609 K(o=-0.61,f=-15!) USER MOD Single : A 450 ASN : amide:sc= -1.31! K(o=-1.3!,f=-0.1) USER MOD Single : A 452 THR OG1 : rot -28:sc= 0.777 USER MOD Single : A 455 SER OG : rot -159:sc= 0.943 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0 USER MOD Single : A 459 LYS NZ :NH3+ 171:sc= 0.865 (180deg=0.617) USER MOD ----------------------------------------------------------------- ATOM 29 N TRP A 435 4.996 -2.199 4.765 1.00 15.00 N ATOM 30 CA TRP A 435 3.792 -1.616 4.196 1.00 15.00 C ATOM 31 C TRP A 435 4.117 -0.268 3.560 1.00 15.00 C ATOM 32 O TRP A 435 4.722 0.593 4.203 1.00 15.00 O ATOM 33 CB TRP A 435 2.723 -1.430 5.279 1.00 15.00 C ATOM 34 CG TRP A 435 2.323 -2.699 5.967 1.00 15.00 C ATOM 35 CD1 TRP A 435 2.382 -2.961 7.307 1.00 15.00 C ATOM 36 CD2 TRP A 435 1.816 -3.885 5.350 1.00 15.00 C ATOM 37 NE1 TRP A 435 1.929 -4.234 7.558 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.579 -4.820 6.373 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.538 -4.245 4.029 1.00 15.00 C ATOM 40 CZ2 TRP A 435 1.074 -6.089 6.117 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.038 -5.505 3.779 1.00 15.00 C ATOM 42 CH2 TRP A 435 0.811 -6.414 4.817 1.00 15.00 C ATOM 0 HA TRP A 435 3.407 -2.293 3.433 1.00 15.00 H new ATOM 0 HB2 TRP A 435 3.095 -0.727 6.024 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.839 -0.979 4.828 1.00 15.00 H new ATOM 0 HD1 TRP A 435 2.733 -2.269 8.058 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.864 -4.670 8.478 1.00 15.00 H new ATOM 0 HE3 TRP A 435 1.711 -3.550 3.220 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.896 -6.792 6.917 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.817 -5.796 2.762 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.419 -7.394 4.586 1.00 15.00 H new ATOM 53 N THR A 436 3.725 -0.080 2.304 1.00 15.00 N ATOM 54 CA THR A 436 3.960 1.178 1.621 1.00 15.00 C ATOM 55 C THR A 436 2.724 2.064 1.667 1.00 15.00 C ATOM 56 O THR A 436 1.714 1.759 1.034 1.00 15.00 O ATOM 57 CB THR A 436 4.362 0.951 0.147 1.00 15.00 C ATOM 58 OG1 THR A 436 5.596 0.227 0.086 1.00 15.00 O ATOM 59 CG2 THR A 436 4.501 2.275 -0.600 1.00 15.00 C ATOM 0 H THR A 436 3.245 -0.784 1.743 1.00 15.00 H new ATOM 0 HA THR A 436 4.780 1.674 2.141 1.00 15.00 H new ATOM 0 HB THR A 436 3.574 0.372 -0.334 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.846 0.084 -0.851 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.785 2.081 -1.634 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.550 2.807 -0.578 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.268 2.884 -0.121 1.00 15.00 H new ATOM 67 N GLU A 437 2.806 3.150 2.421 1.00 15.00 N ATOM 68 CA GLU A 437 1.761 4.158 2.415 1.00 15.00 C ATOM 69 C GLU A 437 2.095 5.172 1.330 1.00 15.00 C ATOM 70 O GLU A 437 2.878 6.100 1.554 1.00 15.00 O ATOM 71 CB GLU A 437 1.656 4.872 3.767 1.00 15.00 C ATOM 72 CG GLU A 437 1.761 3.960 4.982 1.00 15.00 C ATOM 73 CD GLU A 437 0.499 3.171 5.267 1.00 15.00 C ATOM 74 OE1 GLU A 437 -0.513 3.784 5.668 1.00 15.00 O ATOM 75 OE2 GLU A 437 0.530 1.931 5.154 1.00 15.00 O1- ATOM 0 H GLU A 437 3.587 3.354 3.045 1.00 15.00 H new ATOM 0 HA GLU A 437 0.802 3.676 2.224 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.442 5.625 3.826 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.704 5.402 3.809 1.00 15.00 H new ATOM 0 HG2 GLU A 437 2.587 3.264 4.832 1.00 15.00 H new ATOM 0 HG3 GLU A 437 2.007 4.563 5.856 1.00 15.00 H new ATOM 82 N ARG A 438 1.564 4.964 0.139 1.00 15.00 N ATOM 83 CA ARG A 438 1.953 5.776 -1.002 1.00 15.00 C ATOM 84 C ARG A 438 0.758 6.578 -1.532 1.00 15.00 C ATOM 85 O ARG A 438 -0.363 6.081 -1.518 1.00 15.00 O ATOM 86 CB ARG A 438 2.522 4.880 -2.107 1.00 15.00 C ATOM 87 CG ARG A 438 2.783 5.609 -3.414 1.00 15.00 C ATOM 88 CD ARG A 438 3.511 4.727 -4.413 1.00 15.00 C ATOM 89 NE ARG A 438 4.908 4.522 -4.045 1.00 15.00 N ATOM 90 CZ ARG A 438 5.910 4.503 -4.920 1.00 15.00 C ATOM 91 NH1 ARG A 438 5.670 4.627 -6.222 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 7.152 4.354 -4.490 1.00 15.00 N ATOM 0 H ARG A 438 0.868 4.246 -0.064 1.00 15.00 H new ATOM 0 HA ARG A 438 2.720 6.481 -0.682 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.454 4.435 -1.757 1.00 15.00 H new ATOM 0 HB3 ARG A 438 1.827 4.061 -2.291 1.00 15.00 H new ATOM 0 HG2 ARG A 438 1.836 5.939 -3.842 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.374 6.504 -3.220 1.00 15.00 H new ATOM 0 HD2 ARG A 438 3.008 3.762 -4.479 1.00 15.00 H new ATOM 0 HD3 ARG A 438 3.460 5.181 -5.403 1.00 15.00 H new ATOM 0 HE ARG A 438 5.129 4.385 -3.059 1.00 15.00 H new ATOM 0 HH11 ARG A 438 4.713 4.738 -6.556 1.00 15.00 H new ATOM 0 HH12 ARG A 438 6.443 4.612 -6.887 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.338 4.254 -3.492 1.00 15.00 H new ATOM 0 HH22 ARG A 438 7.924 4.339 -5.156 1.00 15.00 H new ATOM 106 N LYS A 439 0.994 7.793 -2.037 1.00 15.00 N ATOM 107 CA LYS A 439 -0.084 8.624 -2.533 1.00 15.00 C ATOM 108 C LYS A 439 -0.124 8.591 -4.056 1.00 15.00 C ATOM 109 O LYS A 439 0.865 8.897 -4.727 1.00 15.00 O ATOM 110 CB LYS A 439 0.087 10.061 -2.025 1.00 15.00 C ATOM 111 CG LYS A 439 1.433 10.681 -2.372 1.00 15.00 C ATOM 112 CD LYS A 439 1.600 12.054 -1.743 1.00 15.00 C ATOM 113 CE LYS A 439 2.922 12.697 -2.140 1.00 15.00 C ATOM 114 NZ LYS A 439 4.089 11.850 -1.774 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.921 8.213 -2.109 1.00 15.00 H new ATOM 0 HA LYS A 439 -1.031 8.234 -2.161 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.706 10.681 -2.443 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.038 10.071 -0.942 1.00 15.00 H new ATOM 0 HG2 LYS A 439 2.234 10.025 -2.031 1.00 15.00 H new ATOM 0 HG3 LYS A 439 1.527 10.763 -3.455 1.00 15.00 H new ATOM 0 HD2 LYS A 439 0.775 12.698 -2.050 1.00 15.00 H new ATOM 0 HD3 LYS A 439 1.549 11.966 -0.658 1.00 15.00 H new ATOM 0 HE2 LYS A 439 2.928 12.877 -3.215 1.00 15.00 H new ATOM 0 HE3 LYS A 439 3.013 13.668 -1.653 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 4.964 12.403 -1.873 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 3.991 11.530 -0.789 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 4.129 11.023 -2.404 1.00 15.00 H new ATOM 128 N THR A 440 -1.256 8.186 -4.596 1.00 15.00 N ATOM 129 CA THR A 440 -1.454 8.220 -6.032 1.00 15.00 C ATOM 130 C THR A 440 -2.045 9.565 -6.445 1.00 15.00 C ATOM 131 O THR A 440 -2.783 10.191 -5.674 1.00 15.00 O ATOM 132 CB THR A 440 -2.360 7.064 -6.521 1.00 15.00 C ATOM 133 OG1 THR A 440 -2.435 7.067 -7.952 1.00 15.00 O ATOM 134 CG2 THR A 440 -3.766 7.173 -5.949 1.00 15.00 C ATOM 0 H THR A 440 -2.051 7.831 -4.065 1.00 15.00 H new ATOM 0 HA THR A 440 -0.479 8.090 -6.503 1.00 15.00 H new ATOM 0 HB THR A 440 -1.916 6.132 -6.172 1.00 15.00 H new ATOM 0 HG1 THR A 440 -3.009 6.331 -8.251 1.00 15.00 H new ATOM 0 HG21 THR A 440 -4.373 6.345 -6.315 1.00 15.00 H new ATOM 0 HG22 THR A 440 -3.720 7.136 -4.861 1.00 15.00 H new ATOM 0 HG23 THR A 440 -4.214 8.116 -6.262 1.00 15.00 H new ATOM 142 N ALA A 441 -1.727 9.998 -7.662 1.00 15.00 N ATOM 143 CA ALA A 441 -2.150 11.302 -8.168 1.00 15.00 C ATOM 144 C ALA A 441 -3.662 11.382 -8.354 1.00 15.00 C ATOM 145 O ALA A 441 -4.195 12.419 -8.744 1.00 15.00 O ATOM 146 CB ALA A 441 -1.446 11.605 -9.480 1.00 15.00 C ATOM 0 H ALA A 441 -1.171 9.457 -8.324 1.00 15.00 H new ATOM 0 HA ALA A 441 -1.872 12.048 -7.423 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -1.768 12.579 -9.849 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -0.368 11.616 -9.320 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -1.697 10.838 -10.213 1.00 15.00 H new ATOM 152 N ASP A 442 -4.348 10.278 -8.087 1.00 15.00 N ATOM 153 CA ASP A 442 -5.804 10.250 -8.127 1.00 15.00 C ATOM 154 C ASP A 442 -6.367 10.821 -6.824 1.00 15.00 C ATOM 155 O ASP A 442 -7.580 10.954 -6.650 1.00 15.00 O ATOM 156 CB ASP A 442 -6.301 8.816 -8.353 1.00 15.00 C ATOM 157 CG ASP A 442 -7.794 8.742 -8.603 1.00 15.00 C ATOM 158 OD1 ASP A 442 -8.251 9.228 -9.660 1.00 15.00 O ATOM 159 OD2 ASP A 442 -8.518 8.184 -7.754 1.00 15.00 O1- ATOM 0 H ASP A 442 -3.917 9.387 -7.840 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.153 10.865 -8.957 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -5.773 8.384 -9.203 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -6.053 8.209 -7.482 1.00 15.00 H new ATOM 164 N GLY A 443 -5.468 11.160 -5.907 1.00 15.00 N ATOM 165 CA GLY A 443 -5.866 11.772 -4.654 1.00 15.00 C ATOM 166 C GLY A 443 -6.211 10.748 -3.596 1.00 15.00 C ATOM 167 O GLY A 443 -7.134 10.949 -2.807 1.00 15.00 O ATOM 0 H GLY A 443 -4.463 11.020 -6.011 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -5.059 12.408 -4.291 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -6.727 12.417 -4.826 1.00 15.00 H new ATOM 171 N LYS A 444 -5.469 9.650 -3.576 1.00 15.00 N ATOM 172 CA LYS A 444 -5.726 8.575 -2.623 1.00 15.00 C ATOM 173 C LYS A 444 -4.422 7.980 -2.114 1.00 15.00 C ATOM 174 O LYS A 444 -3.502 7.717 -2.891 1.00 15.00 O ATOM 175 CB LYS A 444 -6.563 7.462 -3.267 1.00 15.00 C ATOM 176 CG LYS A 444 -7.947 7.903 -3.706 1.00 15.00 C ATOM 177 CD LYS A 444 -8.683 6.787 -4.423 1.00 15.00 C ATOM 178 CE LYS A 444 -10.073 7.225 -4.843 1.00 15.00 C ATOM 179 NZ LYS A 444 -10.037 8.472 -5.649 1.00 15.00 N1+ ATOM 0 H LYS A 444 -4.686 9.478 -4.206 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.278 9.005 -1.787 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -6.026 7.073 -4.132 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -6.663 6.641 -2.558 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -8.522 8.220 -2.836 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -7.863 8.767 -4.365 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -8.115 6.480 -5.301 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -8.755 5.918 -3.770 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -10.545 6.431 -5.422 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -10.688 7.382 -3.957 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -10.888 8.526 -6.244 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -10.006 9.295 -5.014 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -9.191 8.470 -6.254 1.00 15.00 H new ATOM 193 N THR A 445 -4.352 7.754 -0.815 1.00 15.00 N ATOM 194 CA THR A 445 -3.236 7.029 -0.245 1.00 15.00 C ATOM 195 C THR A 445 -3.574 5.537 -0.227 1.00 15.00 C ATOM 196 O THR A 445 -4.664 5.144 0.207 1.00 15.00 O ATOM 197 CB THR A 445 -2.879 7.534 1.175 1.00 15.00 C ATOM 198 OG1 THR A 445 -1.734 6.836 1.678 1.00 15.00 O ATOM 199 CG2 THR A 445 -4.043 7.371 2.144 1.00 15.00 C ATOM 0 H THR A 445 -5.052 8.061 -0.139 1.00 15.00 H new ATOM 0 HA THR A 445 -2.355 7.201 -0.864 1.00 15.00 H new ATOM 0 HB THR A 445 -2.654 8.597 1.094 1.00 15.00 H new ATOM 0 HG1 THR A 445 -1.518 7.166 2.575 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.751 7.737 3.128 1.00 15.00 H new ATOM 0 HG22 THR A 445 -4.899 7.942 1.784 1.00 15.00 H new ATOM 0 HG23 THR A 445 -4.313 6.317 2.214 1.00 15.00 H new ATOM 207 N TYR A 446 -2.672 4.712 -0.737 1.00 15.00 N ATOM 208 CA TYR A 446 -2.927 3.291 -0.838 1.00 15.00 C ATOM 209 C TYR A 446 -1.765 2.506 -0.283 1.00 15.00 C ATOM 210 O TYR A 446 -0.605 2.922 -0.390 1.00 15.00 O ATOM 211 CB TYR A 446 -3.196 2.890 -2.288 1.00 15.00 C ATOM 212 CG TYR A 446 -2.008 2.972 -3.225 1.00 15.00 C ATOM 213 CD1 TYR A 446 -1.587 4.188 -3.754 1.00 15.00 C ATOM 214 CD2 TYR A 446 -1.324 1.821 -3.602 1.00 15.00 C ATOM 215 CE1 TYR A 446 -0.520 4.253 -4.629 1.00 15.00 C ATOM 216 CE2 TYR A 446 -0.254 1.881 -4.472 1.00 15.00 C ATOM 217 CZ TYR A 446 0.144 3.097 -4.984 1.00 15.00 C ATOM 218 OH TYR A 446 1.204 3.156 -5.860 1.00 15.00 O ATOM 0 H TYR A 446 -1.760 5.006 -1.086 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.815 3.062 -0.249 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -3.573 1.867 -2.299 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.989 3.527 -2.680 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -2.103 5.095 -3.476 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -1.635 0.865 -3.208 1.00 15.00 H new ATOM 0 HE1 TYR A 446 -0.207 5.204 -5.033 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.269 0.978 -4.750 1.00 15.00 H new ATOM 0 HH TYR A 446 1.560 2.254 -6.003 1.00 15.00 H new ATOM 228 N TYR A 447 -2.072 1.355 0.280 1.00 15.00 N ATOM 229 CA TYR A 447 -1.073 0.558 0.942 1.00 15.00 C ATOM 230 C TYR A 447 -0.689 -0.627 0.065 1.00 15.00 C ATOM 231 O TYR A 447 -1.414 -1.616 -0.037 1.00 15.00 O ATOM 232 CB TYR A 447 -1.599 0.090 2.303 1.00 15.00 C ATOM 233 CG TYR A 447 -2.586 1.061 2.922 1.00 15.00 C ATOM 234 CD1 TYR A 447 -2.201 2.350 3.279 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.908 0.695 3.126 1.00 15.00 C ATOM 236 CE1 TYR A 447 -3.110 3.238 3.821 1.00 15.00 C ATOM 237 CE2 TYR A 447 -4.819 1.576 3.670 1.00 15.00 C ATOM 238 CZ TYR A 447 -4.416 2.847 4.015 1.00 15.00 C ATOM 239 OH TYR A 447 -5.323 3.729 4.559 1.00 15.00 O ATOM 0 H TYR A 447 -3.010 0.954 0.289 1.00 15.00 H new ATOM 0 HA TYR A 447 -0.180 1.160 1.110 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -2.078 -0.882 2.187 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.759 -0.048 2.983 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.177 2.660 3.130 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -4.230 -0.299 2.854 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -2.797 4.236 4.092 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.843 1.271 3.825 1.00 15.00 H new ATOM 0 HH TYR A 447 -6.200 3.296 4.628 1.00 15.00 H new ATOM 249 N TYR A 448 0.431 -0.512 -0.613 1.00 15.00 N ATOM 250 CA TYR A 448 0.916 -1.604 -1.426 1.00 15.00 C ATOM 251 C TYR A 448 1.811 -2.526 -0.599 1.00 15.00 C ATOM 252 O TYR A 448 2.729 -2.081 0.096 1.00 15.00 O ATOM 253 CB TYR A 448 1.685 -1.072 -2.635 1.00 15.00 C ATOM 254 CG TYR A 448 2.235 -2.165 -3.529 1.00 15.00 C ATOM 255 CD1 TYR A 448 1.389 -2.946 -4.306 1.00 15.00 C ATOM 256 CD2 TYR A 448 3.600 -2.422 -3.587 1.00 15.00 C ATOM 257 CE1 TYR A 448 1.885 -3.950 -5.115 1.00 15.00 C ATOM 258 CE2 TYR A 448 4.104 -3.424 -4.395 1.00 15.00 C ATOM 259 CZ TYR A 448 3.243 -4.186 -5.155 1.00 15.00 C ATOM 260 OH TYR A 448 3.742 -5.185 -5.960 1.00 15.00 O ATOM 0 H TYR A 448 1.020 0.321 -0.618 1.00 15.00 H new ATOM 0 HA TYR A 448 0.058 -2.174 -1.782 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.027 -0.431 -3.221 1.00 15.00 H new ATOM 0 HB3 TYR A 448 2.509 -0.449 -2.287 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.325 -2.765 -4.277 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.278 -1.829 -2.991 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.213 -4.547 -5.713 1.00 15.00 H new ATOM 0 HE2 TYR A 448 5.167 -3.609 -4.431 1.00 15.00 H new ATOM 0 HH TYR A 448 4.475 -4.830 -6.505 1.00 15.00 H new ATOM 270 N ASN A 449 1.536 -3.814 -0.713 1.00 15.00 N ATOM 271 CA ASN A 449 2.212 -4.851 0.040 1.00 15.00 C ATOM 272 C ASN A 449 3.428 -5.330 -0.740 1.00 15.00 C ATOM 273 O ASN A 449 3.298 -5.910 -1.817 1.00 15.00 O ATOM 274 CB ASN A 449 1.222 -6.005 0.260 1.00 15.00 C ATOM 275 CG ASN A 449 1.773 -7.192 1.033 1.00 15.00 C ATOM 276 OD1 ASN A 449 2.972 -7.454 1.055 1.00 15.00 O ATOM 277 ND2 ASN A 449 0.876 -7.948 1.643 1.00 15.00 N ATOM 0 H ASN A 449 0.821 -4.173 -1.346 1.00 15.00 H new ATOM 0 HA ASN A 449 2.550 -4.471 1.004 1.00 15.00 H new ATOM 0 HB2 ASN A 449 0.351 -5.619 0.790 1.00 15.00 H new ATOM 0 HB3 ASN A 449 0.874 -6.355 -0.712 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.172 -8.780 2.153 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -0.112 -7.699 1.603 1.00 15.00 H new ATOM 284 N ASN A 450 4.607 -5.081 -0.193 1.00 15.00 N ATOM 285 CA ASN A 450 5.850 -5.403 -0.880 1.00 15.00 C ATOM 286 C ASN A 450 6.367 -6.761 -0.417 1.00 15.00 C ATOM 287 O ASN A 450 7.373 -7.260 -0.909 1.00 15.00 O ATOM 288 CB ASN A 450 6.891 -4.305 -0.620 1.00 15.00 C ATOM 289 CG ASN A 450 8.108 -4.396 -1.528 1.00 15.00 C ATOM 290 OD1 ASN A 450 9.217 -4.036 -1.131 1.00 15.00 O ATOM 291 ND2 ASN A 450 7.912 -4.854 -2.757 1.00 15.00 N ATOM 0 H ASN A 450 4.731 -4.656 0.726 1.00 15.00 H new ATOM 0 HA ASN A 450 5.664 -5.455 -1.953 1.00 15.00 H new ATOM 0 HB2 ASN A 450 6.421 -3.331 -0.752 1.00 15.00 H new ATOM 0 HB3 ASN A 450 7.217 -4.363 0.418 1.00 15.00 H new ATOM 0 HD21 ASN A 450 8.694 -4.917 -3.409 1.00 15.00 H new ATOM 0 HD22 ASN A 450 6.979 -5.143 -3.051 1.00 15.00 H new ATOM 298 N ARG A 451 5.650 -7.360 0.528 1.00 15.00 N ATOM 299 CA ARG A 451 6.036 -8.656 1.079 1.00 15.00 C ATOM 300 C ARG A 451 5.702 -9.778 0.102 1.00 15.00 C ATOM 301 O ARG A 451 6.538 -10.626 -0.202 1.00 15.00 O ATOM 302 CB ARG A 451 5.324 -8.928 2.409 1.00 15.00 C ATOM 303 CG ARG A 451 5.453 -7.810 3.433 1.00 15.00 C ATOM 304 CD ARG A 451 4.852 -8.215 4.772 1.00 15.00 C ATOM 305 NE ARG A 451 3.461 -8.653 4.644 1.00 15.00 N ATOM 306 CZ ARG A 451 2.821 -9.375 5.570 1.00 15.00 C ATOM 307 NH1 ARG A 451 3.437 -9.712 6.699 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 1.557 -9.745 5.375 1.00 15.00 N ATOM 0 H ARG A 451 4.798 -6.969 0.929 1.00 15.00 H new ATOM 0 HA ARG A 451 7.112 -8.627 1.250 1.00 15.00 H new ATOM 0 HB2 ARG A 451 4.266 -9.103 2.212 1.00 15.00 H new ATOM 0 HB3 ARG A 451 5.724 -9.846 2.840 1.00 15.00 H new ATOM 0 HG2 ARG A 451 6.504 -7.555 3.566 1.00 15.00 H new ATOM 0 HG3 ARG A 451 4.952 -6.915 3.063 1.00 15.00 H new ATOM 0 HD2 ARG A 451 5.446 -9.019 5.206 1.00 15.00 H new ATOM 0 HD3 ARG A 451 4.904 -7.372 5.461 1.00 15.00 H new ATOM 0 HE ARG A 451 2.951 -8.393 3.800 1.00 15.00 H new ATOM 0 HH11 ARG A 451 4.401 -9.420 6.861 1.00 15.00 H new ATOM 0 HH12 ARG A 451 2.946 -10.263 7.403 1.00 15.00 H new ATOM 0 HH21 ARG A 451 1.074 -9.478 4.517 1.00 15.00 H new ATOM 0 HH22 ARG A 451 1.072 -10.296 6.083 1.00 15.00 H new ATOM 322 N THR A 452 4.460 -9.790 -0.366 1.00 15.00 N ATOM 323 CA THR A 452 3.991 -10.837 -1.263 1.00 15.00 C ATOM 324 C THR A 452 3.528 -10.257 -2.599 1.00 15.00 C ATOM 325 O THR A 452 3.108 -10.999 -3.484 1.00 15.00 O ATOM 326 CB THR A 452 2.846 -11.658 -0.620 1.00 15.00 C ATOM 327 OG1 THR A 452 2.431 -12.717 -1.496 1.00 15.00 O ATOM 328 CG2 THR A 452 1.651 -10.774 -0.288 1.00 15.00 C ATOM 0 H THR A 452 3.759 -9.085 -0.138 1.00 15.00 H new ATOM 0 HA THR A 452 4.834 -11.503 -1.447 1.00 15.00 H new ATOM 0 HB THR A 452 3.230 -12.086 0.306 1.00 15.00 H new ATOM 0 HG1 THR A 452 2.601 -12.458 -2.426 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.864 -11.380 0.162 1.00 15.00 H new ATOM 0 HG22 THR A 452 1.957 -9.997 0.413 1.00 15.00 H new ATOM 0 HG23 THR A 452 1.276 -10.312 -1.201 1.00 15.00 H new ATOM 336 N LEU A 453 3.623 -8.932 -2.730 1.00 15.00 N ATOM 337 CA LEU A 453 3.115 -8.214 -3.902 1.00 15.00 C ATOM 338 C LEU A 453 1.591 -8.267 -3.923 1.00 15.00 C ATOM 339 O LEU A 453 0.984 -9.045 -4.657 1.00 15.00 O ATOM 340 CB LEU A 453 3.700 -8.754 -5.217 1.00 15.00 C ATOM 341 CG LEU A 453 5.230 -8.823 -5.279 1.00 15.00 C ATOM 342 CD1 LEU A 453 5.682 -9.258 -6.664 1.00 15.00 C ATOM 343 CD2 LEU A 453 5.849 -7.482 -4.907 1.00 15.00 C ATOM 0 H LEU A 453 4.053 -8.328 -2.029 1.00 15.00 H new ATOM 0 HA LEU A 453 3.437 -7.176 -3.820 1.00 15.00 H new ATOM 0 HB2 LEU A 453 3.301 -9.754 -5.388 1.00 15.00 H new ATOM 0 HB3 LEU A 453 3.348 -8.126 -6.036 1.00 15.00 H new ATOM 0 HG LEU A 453 5.571 -9.563 -4.555 1.00 15.00 H new ATOM 0 HD11 LEU A 453 6.771 -9.303 -6.694 1.00 15.00 H new ATOM 0 HD12 LEU A 453 5.272 -10.243 -6.888 1.00 15.00 H new ATOM 0 HD13 LEU A 453 5.328 -8.541 -7.404 1.00 15.00 H new ATOM 0 HD21 LEU A 453 6.935 -7.556 -4.958 1.00 15.00 H new ATOM 0 HD22 LEU A 453 5.504 -6.717 -5.602 1.00 15.00 H new ATOM 0 HD23 LEU A 453 5.551 -7.212 -3.894 1.00 15.00 H new ATOM 355 N GLU A 454 0.991 -7.469 -3.055 1.00 15.00 N ATOM 356 CA GLU A 454 -0.448 -7.495 -2.821 1.00 15.00 C ATOM 357 C GLU A 454 -0.982 -6.065 -2.760 1.00 15.00 C ATOM 358 O GLU A 454 -0.268 -5.158 -2.355 1.00 15.00 O ATOM 359 CB GLU A 454 -0.711 -8.233 -1.500 1.00 15.00 C ATOM 360 CG GLU A 454 -2.155 -8.230 -1.030 1.00 15.00 C ATOM 361 CD GLU A 454 -2.317 -8.900 0.322 1.00 15.00 C ATOM 362 OE1 GLU A 454 -1.868 -8.321 1.336 1.00 15.00 O1- ATOM 363 OE2 GLU A 454 -2.887 -10.009 0.376 1.00 15.00 O ATOM 0 H GLU A 454 1.488 -6.781 -2.489 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.959 -8.014 -3.632 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.384 -9.267 -1.610 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -0.093 -7.784 -0.723 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.514 -7.203 -0.970 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.776 -8.742 -1.765 1.00 15.00 H new ATOM 370 N SER A 455 -2.221 -5.861 -3.165 1.00 15.00 N ATOM 371 CA SER A 455 -2.825 -4.544 -3.091 1.00 15.00 C ATOM 372 C SER A 455 -3.765 -4.481 -1.883 1.00 15.00 C ATOM 373 O SER A 455 -4.796 -5.158 -1.850 1.00 15.00 O ATOM 374 CB SER A 455 -3.574 -4.235 -4.390 1.00 15.00 C ATOM 375 OG SER A 455 -3.864 -2.851 -4.507 1.00 15.00 O ATOM 0 H SER A 455 -2.827 -6.587 -3.547 1.00 15.00 H new ATOM 0 HA SER A 455 -2.047 -3.791 -2.965 1.00 15.00 H new ATOM 0 HB2 SER A 455 -2.974 -4.555 -5.242 1.00 15.00 H new ATOM 0 HB3 SER A 455 -4.502 -4.806 -4.421 1.00 15.00 H new ATOM 0 HG SER A 455 -4.603 -2.724 -5.138 1.00 15.00 H new ATOM 381 N THR A 456 -3.390 -3.695 -0.883 1.00 15.00 N ATOM 382 CA THR A 456 -4.139 -3.635 0.363 1.00 15.00 C ATOM 383 C THR A 456 -4.652 -2.218 0.626 1.00 15.00 C ATOM 384 O THR A 456 -3.881 -1.269 0.728 1.00 15.00 O ATOM 385 CB THR A 456 -3.256 -4.109 1.535 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.569 -5.316 1.161 1.00 15.00 O ATOM 387 CG2 THR A 456 -4.089 -4.367 2.780 1.00 15.00 C ATOM 0 H THR A 456 -2.570 -3.089 -0.911 1.00 15.00 H new ATOM 0 HA THR A 456 -5.001 -4.297 0.276 1.00 15.00 H new ATOM 0 HB THR A 456 -2.535 -3.323 1.760 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.007 -5.616 1.905 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.440 -4.700 3.590 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.596 -3.448 3.076 1.00 15.00 H new ATOM 0 HG23 THR A 456 -4.830 -5.138 2.569 1.00 15.00 H new ATOM 395 N TRP A 457 -5.964 -2.068 0.705 1.00 15.00 N ATOM 396 CA TRP A 457 -6.564 -0.751 0.882 1.00 15.00 C ATOM 397 C TRP A 457 -7.291 -0.659 2.221 1.00 15.00 C ATOM 398 O TRP A 457 -7.940 0.341 2.531 1.00 15.00 O ATOM 399 CB TRP A 457 -7.476 -0.432 -0.313 1.00 15.00 C ATOM 400 CG TRP A 457 -6.678 -0.353 -1.584 1.00 15.00 C ATOM 401 CD1 TRP A 457 -6.004 -1.382 -2.176 1.00 15.00 C ATOM 402 CD2 TRP A 457 -6.442 0.802 -2.407 1.00 15.00 C ATOM 403 NE1 TRP A 457 -5.333 -0.940 -3.279 1.00 15.00 N ATOM 404 CE2 TRP A 457 -5.590 0.389 -3.453 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.852 2.141 -2.363 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -5.139 1.257 -4.435 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -6.409 3.005 -3.354 1.00 15.00 C ATOM 408 CH2 TRP A 457 -5.556 2.561 -4.374 1.00 15.00 C ATOM 0 H TRP A 457 -6.633 -2.836 0.650 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.780 0.006 0.908 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -8.243 -1.201 -0.407 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -7.991 0.513 -0.142 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -6.002 -2.402 -1.821 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -4.736 -1.511 -3.877 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -7.500 2.493 -1.574 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -4.481 0.917 -5.221 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -6.727 4.037 -3.339 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -5.221 3.260 -5.126 1.00 15.00 H new ATOM 419 N GLU A 458 -7.135 -1.707 3.022 1.00 15.00 N ATOM 420 CA GLU A 458 -7.566 -1.699 4.413 1.00 15.00 C ATOM 421 C GLU A 458 -6.333 -1.782 5.306 1.00 15.00 C ATOM 422 O GLU A 458 -5.472 -2.632 5.087 1.00 15.00 O ATOM 423 CB GLU A 458 -8.487 -2.889 4.720 1.00 15.00 C ATOM 424 CG GLU A 458 -9.832 -2.863 4.007 1.00 15.00 C ATOM 425 CD GLU A 458 -9.750 -3.261 2.547 1.00 15.00 C ATOM 426 OE1 GLU A 458 -9.159 -4.321 2.249 1.00 15.00 O ATOM 427 OE2 GLU A 458 -10.310 -2.536 1.695 1.00 15.00 O1- ATOM 0 H GLU A 458 -6.707 -2.584 2.725 1.00 15.00 H new ATOM 0 HA GLU A 458 -8.122 -0.780 4.600 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -7.968 -3.809 4.451 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -8.663 -2.925 5.795 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -10.520 -3.535 4.521 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -10.253 -1.860 4.079 1.00 15.00 H new ATOM 434 N LYS A 459 -6.236 -0.917 6.307 1.00 15.00 N ATOM 435 CA LYS A 459 -5.086 -0.952 7.203 1.00 15.00 C ATOM 436 C LYS A 459 -5.212 -2.100 8.197 1.00 15.00 C ATOM 437 O LYS A 459 -6.182 -2.170 8.952 1.00 15.00 O ATOM 438 CB LYS A 459 -4.914 0.369 7.957 1.00 15.00 C ATOM 439 CG LYS A 459 -4.575 1.542 7.056 1.00 15.00 C ATOM 440 CD LYS A 459 -3.938 2.689 7.825 1.00 15.00 C ATOM 441 CE LYS A 459 -2.548 2.324 8.328 1.00 15.00 C ATOM 442 NZ LYS A 459 -1.631 1.939 7.215 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.925 -0.195 6.518 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.202 -1.108 6.585 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -5.834 0.591 8.498 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -4.126 0.253 8.701 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -3.895 1.211 6.271 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.482 1.895 6.565 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -3.874 3.567 7.182 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -4.572 2.958 8.670 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -2.125 3.170 8.869 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -2.624 1.499 9.036 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -0.662 1.847 7.580 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -1.937 1.031 6.812 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -1.655 2.671 6.477 1.00 15.00 H new ATOM 456 N PRO A 460 -4.234 -3.019 8.196 1.00 15.00 N ATOM 457 CA PRO A 460 -4.193 -4.135 9.142 1.00 15.00 C ATOM 458 C PRO A 460 -3.986 -3.650 10.574 1.00 15.00 C ATOM 459 O PRO A 460 -4.930 -3.764 11.384 1.00 15.00 O ATOM 460 CB PRO A 460 -2.996 -4.971 8.672 1.00 15.00 C ATOM 461 CG PRO A 460 -2.146 -4.027 7.893 1.00 15.00 C ATOM 462 CD PRO A 460 -3.091 -3.042 7.265 1.00 15.00 C ATOM 463 OXT PRO A 460 -2.894 -3.120 10.875 1.00 15.00 O ATOM 0 HA PRO A 460 -5.126 -4.698 9.157 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.449 -5.387 9.518 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.319 -5.811 8.057 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.429 -3.522 8.541 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -1.571 -4.556 7.133 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.635 -2.057 7.165 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.393 -3.357 6.266 1.00 15.00 H new