USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 225 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= -2.81! C(o=-2.8!,f=-11!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 0 USER MOD Single : A 433 SER OG : rot 33:sc= 0.244 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0758) USER MOD Single : A 440 THR OG1 : rot 82:sc= 0.668 USER MOD Single : A 444 LYS NZ :NH3+ 170:sc= 0.846 (180deg=0.765) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 156:sc= -1.82! USER MOD Single : A 447 TYR OH : rot 180:sc= -0.147 USER MOD Single : A 448 TYR OH : rot -166:sc= -0.245 USER MOD Single : A 450 ASN : amide:sc= -0.0845 K(o=-0.084,f=-7!) USER MOD Single : A 455 SER OG : rot 40:sc= 0.462 USER MOD Single : A 456 THR OG1 : rot -79:sc= 0.716 USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 7.494 -2.262 8.117 1.00 15.00 N ATOM 2 CA SER A 433 7.955 -1.403 7.003 1.00 15.00 C ATOM 3 C SER A 433 7.685 -2.074 5.656 1.00 15.00 C ATOM 4 O SER A 433 8.181 -1.638 4.617 1.00 15.00 O ATOM 5 CB SER A 433 9.447 -1.134 7.173 1.00 15.00 C ATOM 6 OG SER A 433 9.732 -0.701 8.496 1.00 15.00 O ATOM 0 HA SER A 433 7.407 -0.461 7.022 1.00 15.00 H new ATOM 0 HB2 SER A 433 10.012 -2.039 6.952 1.00 15.00 H new ATOM 0 HB3 SER A 433 9.768 -0.375 6.460 1.00 15.00 H new ATOM 0 HG SER A 433 9.114 -1.133 9.122 1.00 15.00 H new ATOM 14 N GLU A 434 6.860 -3.115 5.678 1.00 15.00 N ATOM 15 CA GLU A 434 6.574 -3.906 4.491 1.00 15.00 C ATOM 16 C GLU A 434 5.421 -3.307 3.699 1.00 15.00 C ATOM 17 O GLU A 434 5.078 -3.791 2.617 1.00 15.00 O ATOM 18 CB GLU A 434 6.243 -5.353 4.879 1.00 15.00 C ATOM 19 CG GLU A 434 4.998 -5.512 5.745 1.00 15.00 C ATOM 20 CD GLU A 434 5.221 -5.106 7.187 1.00 15.00 C ATOM 21 OE1 GLU A 434 5.135 -3.901 7.493 1.00 15.00 O ATOM 22 OE2 GLU A 434 5.503 -5.989 8.021 1.00 15.00 O1- ATOM 0 H GLU A 434 6.373 -3.432 6.517 1.00 15.00 H new ATOM 0 HA GLU A 434 7.465 -3.899 3.862 1.00 15.00 H new ATOM 0 HB2 GLU A 434 6.113 -5.938 3.969 1.00 15.00 H new ATOM 0 HB3 GLU A 434 7.095 -5.776 5.411 1.00 15.00 H new ATOM 0 HG2 GLU A 434 4.192 -4.911 5.325 1.00 15.00 H new ATOM 0 HG3 GLU A 434 4.671 -6.551 5.713 1.00 15.00 H new ATOM 29 N TRP A 435 4.821 -2.265 4.251 1.00 15.00 N ATOM 30 CA TRP A 435 3.707 -1.595 3.609 1.00 15.00 C ATOM 31 C TRP A 435 4.177 -0.272 3.002 1.00 15.00 C ATOM 32 O TRP A 435 4.717 0.578 3.708 1.00 15.00 O ATOM 33 CB TRP A 435 2.590 -1.321 4.625 1.00 15.00 C ATOM 34 CG TRP A 435 2.195 -2.513 5.457 1.00 15.00 C ATOM 35 CD1 TRP A 435 2.107 -2.563 6.819 1.00 15.00 C ATOM 36 CD2 TRP A 435 1.847 -3.823 4.988 1.00 15.00 C ATOM 37 NE1 TRP A 435 1.703 -3.813 7.222 1.00 15.00 N ATOM 38 CE2 TRP A 435 1.542 -4.604 6.119 1.00 15.00 C ATOM 39 CE3 TRP A 435 1.758 -4.409 3.726 1.00 15.00 C ATOM 40 CZ2 TRP A 435 1.152 -5.939 6.024 1.00 15.00 C ATOM 41 CZ3 TRP A 435 1.379 -5.736 3.635 1.00 15.00 C ATOM 42 CH2 TRP A 435 1.080 -6.487 4.773 1.00 15.00 C ATOM 0 H TRP A 435 5.091 -1.864 5.149 1.00 15.00 H new ATOM 0 HA TRP A 435 3.320 -2.242 2.821 1.00 15.00 H new ATOM 0 HB2 TRP A 435 2.910 -0.520 5.291 1.00 15.00 H new ATOM 0 HB3 TRP A 435 1.711 -0.960 4.091 1.00 15.00 H new ATOM 0 HD1 TRP A 435 2.324 -1.739 7.483 1.00 15.00 H new ATOM 0 HE1 TRP A 435 1.548 -4.103 8.187 1.00 15.00 H new ATOM 0 HE3 TRP A 435 1.981 -3.838 2.837 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.916 -6.518 6.904 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.313 -6.201 2.663 1.00 15.00 H new ATOM 0 HH2 TRP A 435 0.786 -7.520 4.664 1.00 15.00 H new ATOM 53 N THR A 436 4.002 -0.101 1.701 1.00 15.00 N ATOM 54 CA THR A 436 4.318 1.164 1.066 1.00 15.00 C ATOM 55 C THR A 436 3.083 2.050 0.993 1.00 15.00 C ATOM 56 O THR A 436 2.202 1.825 0.162 1.00 15.00 O ATOM 57 CB THR A 436 4.889 0.961 -0.351 1.00 15.00 C ATOM 58 OG1 THR A 436 6.130 0.243 -0.278 1.00 15.00 O ATOM 59 CG2 THR A 436 5.109 2.299 -1.055 1.00 15.00 C ATOM 0 H THR A 436 3.645 -0.818 1.070 1.00 15.00 H new ATOM 0 HA THR A 436 5.078 1.651 1.677 1.00 15.00 H new ATOM 0 HB THR A 436 4.166 0.386 -0.929 1.00 15.00 H new ATOM 0 HG1 THR A 436 6.488 0.115 -1.181 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.512 2.123 -2.052 1.00 15.00 H new ATOM 0 HG22 THR A 436 4.159 2.828 -1.136 1.00 15.00 H new ATOM 0 HG23 THR A 436 5.812 2.901 -0.480 1.00 15.00 H new ATOM 67 N GLU A 437 3.017 3.044 1.872 1.00 15.00 N ATOM 68 CA GLU A 437 1.930 4.007 1.839 1.00 15.00 C ATOM 69 C GLU A 437 2.334 5.166 0.941 1.00 15.00 C ATOM 70 O GLU A 437 3.110 6.033 1.346 1.00 15.00 O ATOM 71 CB GLU A 437 1.599 4.542 3.240 1.00 15.00 C ATOM 72 CG GLU A 437 1.861 3.557 4.366 1.00 15.00 C ATOM 73 CD GLU A 437 3.197 3.807 5.038 1.00 15.00 C ATOM 74 OE1 GLU A 437 4.245 3.509 4.428 1.00 15.00 O1- ATOM 75 OE2 GLU A 437 3.205 4.326 6.175 1.00 15.00 O ATOM 0 H GLU A 437 3.701 3.201 2.612 1.00 15.00 H new ATOM 0 HA GLU A 437 1.040 3.508 1.455 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.185 5.444 3.419 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.549 4.833 3.266 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.064 3.631 5.105 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.838 2.541 3.972 1.00 15.00 H new ATOM 82 N ARG A 438 1.850 5.153 -0.287 1.00 15.00 N ATOM 83 CA ARG A 438 2.229 6.171 -1.249 1.00 15.00 C ATOM 84 C ARG A 438 1.040 7.109 -1.530 1.00 15.00 C ATOM 85 O ARG A 438 -0.093 6.635 -1.665 1.00 15.00 O ATOM 86 CB ARG A 438 2.709 5.515 -2.548 1.00 15.00 C ATOM 87 CG ARG A 438 3.058 6.514 -3.644 1.00 15.00 C ATOM 88 CD ARG A 438 3.781 5.852 -4.802 1.00 15.00 C ATOM 89 NE ARG A 438 5.111 5.379 -4.417 1.00 15.00 N ATOM 90 CZ ARG A 438 5.748 4.369 -5.008 1.00 15.00 C ATOM 91 NH1 ARG A 438 5.156 3.671 -5.970 1.00 15.00 N1+ ATOM 92 NH2 ARG A 438 6.973 4.044 -4.616 1.00 15.00 N ATOM 0 H ARG A 438 1.197 4.453 -0.640 1.00 15.00 H new ATOM 0 HA ARG A 438 3.045 6.761 -0.833 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.585 4.903 -2.334 1.00 15.00 H new ATOM 0 HB3 ARG A 438 1.933 4.843 -2.914 1.00 15.00 H new ATOM 0 HG2 ARG A 438 2.146 6.987 -4.008 1.00 15.00 H new ATOM 0 HG3 ARG A 438 3.684 7.304 -3.229 1.00 15.00 H new ATOM 0 HD2 ARG A 438 3.189 5.013 -5.167 1.00 15.00 H new ATOM 0 HD3 ARG A 438 3.872 6.560 -5.626 1.00 15.00 H new ATOM 0 HE ARG A 438 5.581 5.853 -3.646 1.00 15.00 H new ATOM 0 HH11 ARG A 438 4.207 3.907 -6.261 1.00 15.00 H new ATOM 0 HH12 ARG A 438 5.650 2.899 -6.418 1.00 15.00 H new ATOM 0 HH21 ARG A 438 7.424 4.567 -3.865 1.00 15.00 H new ATOM 0 HH22 ARG A 438 7.464 3.271 -5.066 1.00 15.00 H new ATOM 106 N LYS A 439 1.277 8.425 -1.647 1.00 15.00 N ATOM 107 CA LYS A 439 0.201 9.359 -1.902 1.00 15.00 C ATOM 108 C LYS A 439 0.007 9.540 -3.402 1.00 15.00 C ATOM 109 O LYS A 439 0.785 10.226 -4.063 1.00 15.00 O ATOM 110 CB LYS A 439 0.501 10.703 -1.231 1.00 15.00 C ATOM 111 CG LYS A 439 -0.528 11.785 -1.515 1.00 15.00 C ATOM 112 CD LYS A 439 -0.148 13.098 -0.849 1.00 15.00 C ATOM 113 CE LYS A 439 -1.093 14.223 -1.245 1.00 15.00 C ATOM 114 NZ LYS A 439 -2.499 13.942 -0.851 1.00 15.00 N1+ ATOM 0 H LYS A 439 2.200 8.851 -1.568 1.00 15.00 H new ATOM 0 HA LYS A 439 -0.722 8.960 -1.481 1.00 15.00 H new ATOM 0 HB2 LYS A 439 0.565 10.552 -0.153 1.00 15.00 H new ATOM 0 HB3 LYS A 439 1.479 11.052 -1.563 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.616 11.933 -2.591 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -1.506 11.463 -1.157 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -0.163 12.975 0.234 1.00 15.00 H new ATOM 0 HD3 LYS A 439 0.872 13.365 -1.126 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -0.765 15.152 -0.778 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -1.043 14.374 -2.323 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -3.088 14.776 -1.048 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -2.856 13.130 -1.394 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -2.538 13.723 0.165 1.00 15.00 H new ATOM 128 N THR A 440 -1.001 8.876 -3.940 1.00 15.00 N ATOM 129 CA THR A 440 -1.343 9.025 -5.342 1.00 15.00 C ATOM 130 C THR A 440 -2.348 10.158 -5.519 1.00 15.00 C ATOM 131 O THR A 440 -3.280 10.307 -4.719 1.00 15.00 O ATOM 132 CB THR A 440 -1.938 7.723 -5.910 1.00 15.00 C ATOM 133 OG1 THR A 440 -1.898 6.696 -4.913 1.00 15.00 O ATOM 134 CG2 THR A 440 -1.176 7.265 -7.144 1.00 15.00 C ATOM 0 H THR A 440 -1.597 8.228 -3.426 1.00 15.00 H new ATOM 0 HA THR A 440 -0.428 9.257 -5.886 1.00 15.00 H new ATOM 0 HB THR A 440 -2.971 7.918 -6.196 1.00 15.00 H new ATOM 0 HG1 THR A 440 -2.668 6.791 -4.314 1.00 15.00 H new ATOM 0 HG21 THR A 440 -1.618 6.344 -7.523 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.230 8.037 -7.912 1.00 15.00 H new ATOM 0 HG23 THR A 440 -0.133 7.086 -6.882 1.00 15.00 H new ATOM 142 N ALA A 441 -2.167 10.948 -6.571 1.00 15.00 N ATOM 143 CA ALA A 441 -3.008 12.114 -6.820 1.00 15.00 C ATOM 144 C ALA A 441 -4.410 11.710 -7.262 1.00 15.00 C ATOM 145 O ALA A 441 -5.282 12.555 -7.452 1.00 15.00 O ATOM 146 CB ALA A 441 -2.358 13.012 -7.858 1.00 15.00 C ATOM 0 H ALA A 441 -1.439 10.801 -7.271 1.00 15.00 H new ATOM 0 HA ALA A 441 -3.107 12.665 -5.885 1.00 15.00 H new ATOM 0 HB1 ALA A 441 -2.993 13.880 -8.037 1.00 15.00 H new ATOM 0 HB2 ALA A 441 -1.385 13.343 -7.495 1.00 15.00 H new ATOM 0 HB3 ALA A 441 -2.229 12.459 -8.788 1.00 15.00 H new ATOM 152 N ASP A 442 -4.618 10.407 -7.407 1.00 15.00 N ATOM 153 CA ASP A 442 -5.928 9.853 -7.749 1.00 15.00 C ATOM 154 C ASP A 442 -6.894 9.999 -6.564 1.00 15.00 C ATOM 155 O ASP A 442 -8.065 9.631 -6.641 1.00 15.00 O ATOM 156 CB ASP A 442 -5.770 8.378 -8.139 1.00 15.00 C ATOM 157 CG ASP A 442 -7.002 7.790 -8.804 1.00 15.00 C ATOM 158 OD1 ASP A 442 -7.302 8.171 -9.951 1.00 15.00 O ATOM 159 OD2 ASP A 442 -7.644 6.908 -8.202 1.00 15.00 O1- ATOM 0 H ASP A 442 -3.888 9.704 -7.292 1.00 15.00 H new ATOM 0 HA ASP A 442 -6.344 10.402 -8.594 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -4.920 8.278 -8.814 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -5.537 7.798 -7.246 1.00 15.00 H new ATOM 164 N GLY A 443 -6.384 10.547 -5.466 1.00 15.00 N ATOM 165 CA GLY A 443 -7.196 10.753 -4.284 1.00 15.00 C ATOM 166 C GLY A 443 -7.151 9.556 -3.365 1.00 15.00 C ATOM 167 O GLY A 443 -8.068 9.331 -2.576 1.00 15.00 O ATOM 0 H GLY A 443 -5.415 10.854 -5.375 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -6.845 11.636 -3.750 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -8.227 10.948 -4.579 1.00 15.00 H new ATOM 171 N LYS A 444 -6.077 8.784 -3.468 1.00 15.00 N ATOM 172 CA LYS A 444 -5.951 7.546 -2.714 1.00 15.00 C ATOM 173 C LYS A 444 -4.520 7.351 -2.235 1.00 15.00 C ATOM 174 O LYS A 444 -3.579 7.411 -3.026 1.00 15.00 O ATOM 175 CB LYS A 444 -6.350 6.354 -3.591 1.00 15.00 C ATOM 176 CG LYS A 444 -7.769 6.426 -4.135 1.00 15.00 C ATOM 177 CD LYS A 444 -7.968 5.462 -5.288 1.00 15.00 C ATOM 178 CE LYS A 444 -9.331 5.644 -5.936 1.00 15.00 C ATOM 179 NZ LYS A 444 -9.414 4.948 -7.245 1.00 15.00 N1+ ATOM 0 H LYS A 444 -5.280 8.995 -4.068 1.00 15.00 H new ATOM 0 HA LYS A 444 -6.612 7.607 -1.850 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -5.655 6.285 -4.428 1.00 15.00 H new ATOM 0 HB3 LYS A 444 -6.242 5.438 -3.010 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -8.478 6.196 -3.339 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -7.982 7.442 -4.467 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -7.187 5.616 -6.032 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -7.868 4.438 -4.929 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -10.104 5.261 -5.270 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -9.529 6.707 -6.076 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -10.400 4.949 -7.577 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -8.814 5.440 -7.938 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -9.086 3.967 -7.138 1.00 15.00 H new ATOM 193 N THR A 445 -4.360 7.118 -0.948 1.00 15.00 N ATOM 194 CA THR A 445 -3.076 6.721 -0.400 1.00 15.00 C ATOM 195 C THR A 445 -3.047 5.202 -0.291 1.00 15.00 C ATOM 196 O THR A 445 -3.614 4.631 0.643 1.00 15.00 O ATOM 197 CB THR A 445 -2.838 7.349 0.988 1.00 15.00 C ATOM 198 OG1 THR A 445 -3.067 8.763 0.924 1.00 15.00 O ATOM 199 CG2 THR A 445 -1.420 7.083 1.480 1.00 15.00 C ATOM 0 H THR A 445 -5.107 7.197 -0.258 1.00 15.00 H new ATOM 0 HA THR A 445 -2.284 7.073 -1.061 1.00 15.00 H new ATOM 0 HB THR A 445 -3.534 6.892 1.691 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.917 9.159 1.808 1.00 15.00 H new ATOM 0 HG21 THR A 445 -1.284 7.539 2.461 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.256 6.008 1.553 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.705 7.512 0.778 1.00 15.00 H new ATOM 207 N TYR A 446 -2.422 4.547 -1.261 1.00 15.00 N ATOM 208 CA TYR A 446 -2.472 3.096 -1.331 1.00 15.00 C ATOM 209 C TYR A 446 -1.326 2.477 -0.558 1.00 15.00 C ATOM 210 O TYR A 446 -0.250 3.068 -0.444 1.00 15.00 O ATOM 211 CB TYR A 446 -2.461 2.605 -2.785 1.00 15.00 C ATOM 212 CG TYR A 446 -1.155 2.778 -3.538 1.00 15.00 C ATOM 213 CD1 TYR A 446 -0.151 1.818 -3.454 1.00 15.00 C ATOM 214 CD2 TYR A 446 -0.937 3.880 -4.353 1.00 15.00 C ATOM 215 CE1 TYR A 446 1.029 1.956 -4.157 1.00 15.00 C ATOM 216 CE2 TYR A 446 0.242 4.021 -5.064 1.00 15.00 C ATOM 217 CZ TYR A 446 1.220 3.057 -4.960 1.00 15.00 C ATOM 218 OH TYR A 446 2.391 3.186 -5.670 1.00 15.00 O ATOM 0 H TYR A 446 -1.881 4.993 -2.002 1.00 15.00 H new ATOM 0 HA TYR A 446 -3.410 2.779 -0.874 1.00 15.00 H new ATOM 0 HB2 TYR A 446 -2.723 1.547 -2.792 1.00 15.00 H new ATOM 0 HB3 TYR A 446 -3.244 3.131 -3.331 1.00 15.00 H new ATOM 0 HD1 TYR A 446 -0.298 0.950 -2.828 1.00 15.00 H new ATOM 0 HD2 TYR A 446 -1.700 4.640 -4.434 1.00 15.00 H new ATOM 0 HE1 TYR A 446 1.799 1.203 -4.077 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.394 4.883 -5.697 1.00 15.00 H new ATOM 0 HH TYR A 446 2.240 3.764 -6.447 1.00 15.00 H new ATOM 228 N TYR A 447 -1.567 1.287 -0.032 1.00 15.00 N ATOM 229 CA TYR A 447 -0.563 0.569 0.727 1.00 15.00 C ATOM 230 C TYR A 447 -0.204 -0.721 -0.009 1.00 15.00 C ATOM 231 O TYR A 447 -0.910 -1.723 0.076 1.00 15.00 O ATOM 232 CB TYR A 447 -1.082 0.279 2.144 1.00 15.00 C ATOM 233 CG TYR A 447 -1.949 1.399 2.690 1.00 15.00 C ATOM 234 CD1 TYR A 447 -1.388 2.589 3.139 1.00 15.00 C ATOM 235 CD2 TYR A 447 -3.333 1.275 2.720 1.00 15.00 C ATOM 236 CE1 TYR A 447 -2.180 3.624 3.596 1.00 15.00 C ATOM 237 CE2 TYR A 447 -4.130 2.301 3.185 1.00 15.00 C ATOM 238 CZ TYR A 447 -3.548 3.476 3.619 1.00 15.00 C ATOM 239 OH TYR A 447 -4.341 4.513 4.060 1.00 15.00 O ATOM 0 H TYR A 447 -2.457 0.797 -0.119 1.00 15.00 H new ATOM 0 HA TYR A 447 0.337 1.177 0.821 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -1.656 -0.648 2.134 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.235 0.122 2.812 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -0.314 2.706 3.130 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -3.792 0.361 2.374 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -1.728 4.545 3.934 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -5.204 2.186 3.209 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.283 4.247 4.012 1.00 15.00 H new ATOM 249 N TYR A 448 0.860 -0.664 -0.787 1.00 15.00 N ATOM 250 CA TYR A 448 1.299 -1.814 -1.561 1.00 15.00 C ATOM 251 C TYR A 448 2.283 -2.667 -0.757 1.00 15.00 C ATOM 252 O TYR A 448 3.252 -2.161 -0.191 1.00 15.00 O ATOM 253 CB TYR A 448 1.951 -1.327 -2.861 1.00 15.00 C ATOM 254 CG TYR A 448 2.573 -2.419 -3.706 1.00 15.00 C ATOM 255 CD1 TYR A 448 1.789 -3.258 -4.489 1.00 15.00 C ATOM 256 CD2 TYR A 448 3.950 -2.599 -3.730 1.00 15.00 C ATOM 257 CE1 TYR A 448 2.360 -4.245 -5.269 1.00 15.00 C ATOM 258 CE2 TYR A 448 4.528 -3.586 -4.508 1.00 15.00 C ATOM 259 CZ TYR A 448 3.728 -4.404 -5.275 1.00 15.00 C ATOM 260 OH TYR A 448 4.300 -5.385 -6.054 1.00 15.00 O ATOM 0 H TYR A 448 1.439 0.168 -0.901 1.00 15.00 H new ATOM 0 HA TYR A 448 0.435 -2.435 -1.798 1.00 15.00 H new ATOM 0 HB2 TYR A 448 1.199 -0.810 -3.457 1.00 15.00 H new ATOM 0 HB3 TYR A 448 2.720 -0.596 -2.614 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.716 -3.136 -4.488 1.00 15.00 H new ATOM 0 HD2 TYR A 448 4.580 -1.958 -3.131 1.00 15.00 H new ATOM 0 HE1 TYR A 448 1.736 -4.889 -5.871 1.00 15.00 H new ATOM 0 HE2 TYR A 448 5.600 -3.714 -4.514 1.00 15.00 H new ATOM 0 HH TYR A 448 5.233 -5.515 -5.784 1.00 15.00 H new ATOM 270 N ASN A 449 2.007 -3.965 -0.714 1.00 15.00 N ATOM 271 CA ASN A 449 2.840 -4.932 -0.019 1.00 15.00 C ATOM 272 C ASN A 449 3.905 -5.492 -0.951 1.00 15.00 C ATOM 273 O ASN A 449 3.608 -5.915 -2.070 1.00 15.00 O ATOM 274 CB ASN A 449 1.966 -6.074 0.503 1.00 15.00 C ATOM 275 CG ASN A 449 2.765 -7.311 0.874 1.00 15.00 C ATOM 276 OD1 ASN A 449 2.998 -8.176 0.041 1.00 15.00 O ATOM 277 ND2 ASN A 449 3.202 -7.403 2.119 1.00 15.00 N ATOM 0 H ASN A 449 1.191 -4.377 -1.166 1.00 15.00 H new ATOM 0 HA ASN A 449 3.335 -4.433 0.814 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.412 -5.730 1.377 1.00 15.00 H new ATOM 0 HB3 ASN A 449 1.230 -6.338 -0.257 1.00 15.00 H new ATOM 0 HD21 ASN A 449 3.751 -8.213 2.408 1.00 15.00 H new ATOM 0 HD22 ASN A 449 2.990 -6.664 2.790 1.00 15.00 H new ATOM 284 N ASN A 450 5.135 -5.525 -0.469 1.00 15.00 N ATOM 285 CA ASN A 450 6.248 -6.032 -1.256 1.00 15.00 C ATOM 286 C ASN A 450 6.697 -7.394 -0.741 1.00 15.00 C ATOM 287 O ASN A 450 7.671 -7.961 -1.230 1.00 15.00 O ATOM 288 CB ASN A 450 7.424 -5.042 -1.233 1.00 15.00 C ATOM 289 CG ASN A 450 7.932 -4.729 0.170 1.00 15.00 C ATOM 290 OD1 ASN A 450 7.864 -5.559 1.077 1.00 15.00 O ATOM 291 ND2 ASN A 450 8.447 -3.524 0.357 1.00 15.00 N ATOM 0 H ASN A 450 5.390 -5.206 0.466 1.00 15.00 H new ATOM 0 HA ASN A 450 5.909 -6.146 -2.286 1.00 15.00 H new ATOM 0 HB2 ASN A 450 8.244 -5.451 -1.824 1.00 15.00 H new ATOM 0 HB3 ASN A 450 7.116 -4.114 -1.714 1.00 15.00 H new ATOM 0 HD21 ASN A 450 8.803 -3.259 1.275 1.00 15.00 H new ATOM 0 HD22 ASN A 450 8.488 -2.861 -0.417 1.00 15.00 H new ATOM 298 N ARG A 451 5.982 -7.922 0.250 1.00 15.00 N ATOM 299 CA ARG A 451 6.369 -9.191 0.858 1.00 15.00 C ATOM 300 C ARG A 451 5.792 -10.388 0.106 1.00 15.00 C ATOM 301 O ARG A 451 6.506 -11.342 -0.199 1.00 15.00 O ATOM 302 CB ARG A 451 5.975 -9.246 2.336 1.00 15.00 C ATOM 303 CG ARG A 451 6.739 -8.270 3.226 1.00 15.00 C ATOM 304 CD ARG A 451 8.242 -8.534 3.228 1.00 15.00 C ATOM 305 NE ARG A 451 8.874 -8.148 1.965 1.00 15.00 N ATOM 306 CZ ARG A 451 10.014 -8.671 1.503 1.00 15.00 C ATOM 307 NH1 ARG A 451 10.698 -9.544 2.234 1.00 15.00 N1+ ATOM 308 NH2 ARG A 451 10.475 -8.307 0.315 1.00 15.00 N ATOM 0 H ARG A 451 5.143 -7.497 0.644 1.00 15.00 H new ATOM 0 HA ARG A 451 7.455 -9.251 0.790 1.00 15.00 H new ATOM 0 HB2 ARG A 451 4.908 -9.041 2.423 1.00 15.00 H new ATOM 0 HB3 ARG A 451 6.136 -10.259 2.705 1.00 15.00 H new ATOM 0 HG2 ARG A 451 6.553 -7.251 2.886 1.00 15.00 H new ATOM 0 HG3 ARG A 451 6.360 -8.340 4.246 1.00 15.00 H new ATOM 0 HD2 ARG A 451 8.705 -7.983 4.047 1.00 15.00 H new ATOM 0 HD3 ARG A 451 8.423 -9.593 3.414 1.00 15.00 H new ATOM 0 HE ARG A 451 8.414 -7.433 1.401 1.00 15.00 H new ATOM 0 HH11 ARG A 451 10.354 -9.819 3.154 1.00 15.00 H new ATOM 0 HH12 ARG A 451 11.567 -9.939 1.875 1.00 15.00 H new ATOM 0 HH21 ARG A 451 9.960 -7.628 -0.246 1.00 15.00 H new ATOM 0 HH22 ARG A 451 11.345 -8.705 -0.038 1.00 15.00 H new ATOM 322 N THR A 452 4.503 -10.342 -0.170 1.00 15.00 N ATOM 323 CA THR A 452 3.827 -11.403 -0.904 1.00 15.00 C ATOM 324 C THR A 452 3.219 -10.864 -2.190 1.00 15.00 C ATOM 325 O THR A 452 2.597 -11.604 -2.953 1.00 15.00 O ATOM 326 CB THR A 452 2.729 -12.056 -0.047 1.00 15.00 C ATOM 327 OG1 THR A 452 2.068 -11.059 0.746 1.00 15.00 O ATOM 328 CG2 THR A 452 3.314 -13.125 0.862 1.00 15.00 C ATOM 0 H THR A 452 3.893 -9.572 0.106 1.00 15.00 H new ATOM 0 HA THR A 452 4.572 -12.159 -1.152 1.00 15.00 H new ATOM 0 HB THR A 452 2.009 -12.526 -0.717 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.369 -11.482 1.288 1.00 15.00 H new ATOM 0 HG21 THR A 452 2.518 -13.572 1.458 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.791 -13.896 0.257 1.00 15.00 H new ATOM 0 HG23 THR A 452 4.053 -12.675 1.524 1.00 15.00 H new ATOM 336 N LEU A 453 3.409 -9.563 -2.409 1.00 15.00 N ATOM 337 CA LEU A 453 2.871 -8.864 -3.571 1.00 15.00 C ATOM 338 C LEU A 453 1.355 -8.772 -3.478 1.00 15.00 C ATOM 339 O LEU A 453 0.622 -9.525 -4.120 1.00 15.00 O ATOM 340 CB LEU A 453 3.298 -9.521 -4.892 1.00 15.00 C ATOM 341 CG LEU A 453 4.811 -9.654 -5.091 1.00 15.00 C ATOM 342 CD1 LEU A 453 5.116 -10.333 -6.416 1.00 15.00 C ATOM 343 CD2 LEU A 453 5.486 -8.291 -5.016 1.00 15.00 C ATOM 0 H LEU A 453 3.944 -8.963 -1.781 1.00 15.00 H new ATOM 0 HA LEU A 453 3.287 -7.857 -3.568 1.00 15.00 H new ATOM 0 HB2 LEU A 453 2.851 -10.514 -4.948 1.00 15.00 H new ATOM 0 HB3 LEU A 453 2.888 -8.940 -5.718 1.00 15.00 H new ATOM 0 HG LEU A 453 5.209 -10.274 -4.288 1.00 15.00 H new ATOM 0 HD11 LEU A 453 6.195 -10.419 -6.541 1.00 15.00 H new ATOM 0 HD12 LEU A 453 4.669 -11.327 -6.427 1.00 15.00 H new ATOM 0 HD13 LEU A 453 4.703 -9.740 -7.232 1.00 15.00 H new ATOM 0 HD21 LEU A 453 6.560 -8.408 -5.160 1.00 15.00 H new ATOM 0 HD22 LEU A 453 5.084 -7.643 -5.795 1.00 15.00 H new ATOM 0 HD23 LEU A 453 5.297 -7.845 -4.040 1.00 15.00 H new ATOM 355 N GLU A 454 0.899 -7.880 -2.615 1.00 15.00 N ATOM 356 CA GLU A 454 -0.520 -7.692 -2.375 1.00 15.00 C ATOM 357 C GLU A 454 -0.851 -6.206 -2.378 1.00 15.00 C ATOM 358 O GLU A 454 -0.099 -5.399 -1.845 1.00 15.00 O ATOM 359 CB GLU A 454 -0.910 -8.301 -1.023 1.00 15.00 C ATOM 360 CG GLU A 454 -2.391 -8.168 -0.707 1.00 15.00 C ATOM 361 CD GLU A 454 -2.741 -8.586 0.702 1.00 15.00 C ATOM 362 OE1 GLU A 454 -2.870 -9.806 0.949 1.00 15.00 O ATOM 363 OE2 GLU A 454 -2.919 -7.698 1.563 1.00 15.00 O1- ATOM 0 H GLU A 454 1.500 -7.268 -2.063 1.00 15.00 H new ATOM 0 HA GLU A 454 -1.080 -8.190 -3.166 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.638 -9.356 -1.016 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -0.333 -7.818 -0.235 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.696 -7.132 -0.858 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.962 -8.774 -1.411 1.00 15.00 H new ATOM 370 N SER A 455 -1.967 -5.839 -2.976 1.00 15.00 N ATOM 371 CA SER A 455 -2.413 -4.461 -2.933 1.00 15.00 C ATOM 372 C SER A 455 -3.415 -4.273 -1.795 1.00 15.00 C ATOM 373 O SER A 455 -4.570 -4.691 -1.896 1.00 15.00 O ATOM 374 CB SER A 455 -3.026 -4.064 -4.274 1.00 15.00 C ATOM 375 OG SER A 455 -4.051 -4.968 -4.646 1.00 15.00 O ATOM 0 H SER A 455 -2.578 -6.471 -3.494 1.00 15.00 H new ATOM 0 HA SER A 455 -1.557 -3.812 -2.747 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.431 -3.054 -4.209 1.00 15.00 H new ATOM 0 HB3 SER A 455 -2.253 -4.048 -5.042 1.00 15.00 H new ATOM 0 HG SER A 455 -4.577 -5.210 -3.855 1.00 15.00 H new ATOM 381 N THR A 456 -2.956 -3.683 -0.701 1.00 15.00 N ATOM 382 CA THR A 456 -3.794 -3.484 0.469 1.00 15.00 C ATOM 383 C THR A 456 -4.303 -2.043 0.514 1.00 15.00 C ATOM 384 O THR A 456 -3.528 -1.099 0.636 1.00 15.00 O ATOM 385 CB THR A 456 -3.008 -3.803 1.755 1.00 15.00 C ATOM 386 OG1 THR A 456 -2.178 -4.959 1.543 1.00 15.00 O ATOM 387 CG2 THR A 456 -3.952 -4.064 2.918 1.00 15.00 C ATOM 0 H THR A 456 -2.003 -3.333 -0.601 1.00 15.00 H new ATOM 0 HA THR A 456 -4.646 -4.160 0.402 1.00 15.00 H new ATOM 0 HB THR A 456 -2.386 -2.941 1.999 1.00 15.00 H new ATOM 0 HG1 THR A 456 -2.723 -5.770 1.613 1.00 15.00 H new ATOM 0 HG21 THR A 456 -3.373 -4.287 3.814 1.00 15.00 H new ATOM 0 HG22 THR A 456 -4.566 -3.181 3.093 1.00 15.00 H new ATOM 0 HG23 THR A 456 -4.595 -4.912 2.682 1.00 15.00 H new ATOM 395 N TRP A 457 -5.610 -1.870 0.394 1.00 15.00 N ATOM 396 CA TRP A 457 -6.186 -0.533 0.329 1.00 15.00 C ATOM 397 C TRP A 457 -7.005 -0.227 1.582 1.00 15.00 C ATOM 398 O TRP A 457 -7.655 0.811 1.683 1.00 15.00 O ATOM 399 CB TRP A 457 -7.019 -0.391 -0.951 1.00 15.00 C ATOM 400 CG TRP A 457 -6.162 -0.500 -2.180 1.00 15.00 C ATOM 401 CD1 TRP A 457 -5.556 -1.627 -2.651 1.00 15.00 C ATOM 402 CD2 TRP A 457 -5.798 0.554 -3.080 1.00 15.00 C ATOM 403 NE1 TRP A 457 -4.815 -1.338 -3.768 1.00 15.00 N ATOM 404 CE2 TRP A 457 -4.950 -0.010 -4.054 1.00 15.00 C ATOM 405 CE3 TRP A 457 -6.095 1.917 -3.158 1.00 15.00 C ATOM 406 CZ2 TRP A 457 -4.396 0.738 -5.085 1.00 15.00 C ATOM 407 CZ3 TRP A 457 -5.551 2.659 -4.189 1.00 15.00 C ATOM 408 CH2 TRP A 457 -4.707 2.068 -5.138 1.00 15.00 C ATOM 0 H TRP A 457 -6.288 -2.630 0.340 1.00 15.00 H new ATOM 0 HA TRP A 457 -5.382 0.202 0.294 1.00 15.00 H new ATOM 0 HB2 TRP A 457 -7.789 -1.163 -0.973 1.00 15.00 H new ATOM 0 HB3 TRP A 457 -7.532 0.571 -0.948 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -5.647 -2.608 -2.207 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -4.255 -2.006 -4.298 1.00 15.00 H new ATOM 0 HE3 TRP A 457 -6.738 2.382 -2.426 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.744 0.286 -5.817 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -5.780 3.712 -4.264 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -4.293 2.676 -5.929 1.00 15.00 H new ATOM 419 N GLU A 458 -6.927 -1.137 2.541 1.00 15.00 N ATOM 420 CA GLU A 458 -7.556 -0.955 3.840 1.00 15.00 C ATOM 421 C GLU A 458 -6.489 -0.991 4.929 1.00 15.00 C ATOM 422 O GLU A 458 -5.617 -1.860 4.920 1.00 15.00 O ATOM 423 CB GLU A 458 -8.615 -2.040 4.076 1.00 15.00 C ATOM 424 CG GLU A 458 -8.120 -3.461 3.839 1.00 15.00 C ATOM 425 CD GLU A 458 -9.214 -4.490 4.021 1.00 15.00 C ATOM 426 OE1 GLU A 458 -10.112 -4.563 3.159 1.00 15.00 O ATOM 427 OE2 GLU A 458 -9.186 -5.227 5.028 1.00 15.00 O1- ATOM 0 H GLU A 458 -6.427 -2.020 2.441 1.00 15.00 H new ATOM 0 HA GLU A 458 -8.056 0.013 3.868 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -8.978 -1.960 5.101 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -9.465 -1.850 3.421 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -7.716 -3.539 2.830 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -7.303 -3.678 4.527 1.00 15.00 H new ATOM 434 N LYS A 459 -6.551 -0.049 5.858 1.00 15.00 N ATOM 435 CA LYS A 459 -5.529 0.057 6.892 1.00 15.00 C ATOM 436 C LYS A 459 -5.738 -0.973 8.000 1.00 15.00 C ATOM 437 O LYS A 459 -6.801 -1.003 8.623 1.00 15.00 O ATOM 438 CB LYS A 459 -5.512 1.461 7.498 1.00 15.00 C ATOM 439 CG LYS A 459 -5.045 2.528 6.528 1.00 15.00 C ATOM 440 CD LYS A 459 -4.630 3.807 7.242 1.00 15.00 C ATOM 441 CE LYS A 459 -3.524 3.542 8.253 1.00 15.00 C ATOM 442 NZ LYS A 459 -3.032 4.791 8.889 1.00 15.00 N1+ ATOM 0 H LYS A 459 -7.292 0.649 5.919 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.570 -0.141 6.414 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -6.514 1.711 7.847 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -4.860 1.464 8.372 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -4.204 2.148 5.948 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.845 2.751 5.822 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -4.289 4.540 6.511 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -5.493 4.240 7.749 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -3.893 2.865 9.024 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -2.694 3.038 7.757 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -2.280 4.561 9.570 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -2.655 5.427 8.158 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -3.816 5.260 9.385 1.00 15.00 H new ATOM 456 N PRO A 460 -4.743 -1.847 8.242 1.00 15.00 N ATOM 457 CA PRO A 460 -4.745 -2.742 9.403 1.00 15.00 C ATOM 458 C PRO A 460 -4.937 -1.974 10.709 1.00 15.00 C ATOM 459 O PRO A 460 -3.996 -1.270 11.128 1.00 15.00 O ATOM 460 CB PRO A 460 -3.359 -3.391 9.372 1.00 15.00 C ATOM 461 CG PRO A 460 -2.910 -3.291 7.957 1.00 15.00 C ATOM 462 CD PRO A 460 -3.556 -2.057 7.387 1.00 15.00 C ATOM 463 OXT PRO A 460 -6.026 -2.076 11.309 1.00 15.00 O ATOM 0 HA PRO A 460 -5.562 -3.463 9.358 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -2.669 -2.877 10.041 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.404 -4.430 9.698 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.824 -3.222 7.899 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.203 -4.177 7.394 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -2.882 -1.201 7.423 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.836 -2.199 6.343 1.00 15.00 H new TER 471 PRO A 460