USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=12 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 449 ASN : amide:sc= -4.61! C(o=-4.3!,f=-6.4!) USER MOD Set 1.2: A 450 ASN : amide:sc= 0.281 K(o=-4.3,f=-8.5!) USER MOD Single : A 436 THR OG1 : rot 77:sc= 0.605 USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0469) USER MOD Single : A 440 THR OG1 : rot 151:sc= -3.97! USER MOD Single : A 444 LYS NZ :NH3+ -136:sc= 0.463 (180deg=-0.182) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 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 452 THR OG1 : rot 70:sc= -1.16 USER MOD Single : A 455 SER OG : rot 180:sc= -0.268 USER MOD Single : A 456 THR OG1 : rot 180:sc=-0.000322 USER MOD Single : A 459 LYS NZ :NH3+ -109:sc= -0.583 (180deg=-2.48!) USER MOD ----------------------------------------------------------------- ATOM 53 N TRP A 435 -2.314 4.942 -0.537 1.00 15.00 N ATOM 54 CA TRP A 435 -2.433 3.510 -0.345 1.00 15.00 C ATOM 55 C TRP A 435 -2.659 3.225 1.127 1.00 15.00 C ATOM 56 O TRP A 435 -2.175 3.971 1.977 1.00 15.00 O ATOM 57 CB TRP A 435 -1.138 2.836 -0.833 1.00 15.00 C ATOM 58 CG TRP A 435 -0.601 3.491 -2.071 1.00 15.00 C ATOM 59 CD1 TRP A 435 0.207 4.591 -2.123 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.858 3.120 -3.431 1.00 15.00 C ATOM 61 NE1 TRP A 435 0.429 4.951 -3.424 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.204 4.059 -4.245 1.00 15.00 C ATOM 63 CE3 TRP A 435 -1.582 2.093 -4.038 1.00 15.00 C ATOM 64 CZ2 TRP A 435 -0.261 4.006 -5.631 1.00 15.00 C ATOM 65 CZ3 TRP A 435 -1.641 2.042 -5.418 1.00 15.00 C ATOM 66 CH2 TRP A 435 -0.986 2.996 -6.200 1.00 15.00 C ATOM 0 HA TRP A 435 -3.276 3.116 -0.913 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -0.387 2.878 -0.044 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.330 1.782 -1.034 1.00 15.00 H new ATOM 0 HD1 TRP A 435 0.612 5.102 -1.262 1.00 15.00 H new ATOM 0 HE1 TRP A 435 0.977 5.754 -3.732 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -2.088 1.350 -3.439 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.250 4.738 -6.239 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -2.201 1.253 -5.898 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.054 2.935 -7.276 1.00 15.00 H new ATOM 77 N THR A 436 -3.357 2.147 1.440 1.00 15.00 N ATOM 78 CA THR A 436 -3.572 1.798 2.813 1.00 15.00 C ATOM 79 C THR A 436 -2.415 0.924 3.232 1.00 15.00 C ATOM 80 O THR A 436 -2.185 -0.134 2.634 1.00 15.00 O ATOM 81 CB THR A 436 -4.894 1.019 2.983 1.00 15.00 C ATOM 82 OG1 THR A 436 -5.973 1.751 2.387 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.199 0.758 4.453 1.00 15.00 C ATOM 0 H THR A 436 -3.776 1.511 0.762 1.00 15.00 H new ATOM 0 HA THR A 436 -3.637 2.698 3.424 1.00 15.00 H new ATOM 0 HB THR A 436 -4.784 0.057 2.483 1.00 15.00 H new ATOM 0 HG1 THR A 436 -5.935 1.654 1.413 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.136 0.208 4.538 1.00 15.00 H new ATOM 0 HG22 THR A 436 -4.393 0.172 4.893 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.287 1.708 4.981 1.00 15.00 H new ATOM 91 N GLU A 437 -1.691 1.376 4.251 1.00 15.00 N ATOM 92 CA GLU A 437 -0.460 0.735 4.657 1.00 15.00 C ATOM 93 C GLU A 437 -0.814 -0.319 5.671 1.00 15.00 C ATOM 94 O GLU A 437 -1.112 -0.035 6.833 1.00 15.00 O ATOM 95 CB GLU A 437 0.530 1.742 5.264 1.00 15.00 C ATOM 96 CG GLU A 437 0.489 3.129 4.635 1.00 15.00 C ATOM 97 CD GLU A 437 -0.482 4.060 5.335 1.00 15.00 C ATOM 98 OE1 GLU A 437 -1.649 3.669 5.551 1.00 15.00 O ATOM 99 OE2 GLU A 437 -0.075 5.186 5.688 1.00 15.00 O1- ATOM 0 H GLU A 437 -1.944 2.191 4.810 1.00 15.00 H new ATOM 0 HA GLU A 437 0.028 0.296 3.787 1.00 15.00 H new ATOM 0 HB2 GLU A 437 0.325 1.835 6.331 1.00 15.00 H new ATOM 0 HB3 GLU A 437 1.540 1.343 5.167 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.488 3.565 4.662 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.208 3.040 3.586 1.00 15.00 H new ATOM 106 N TYR A 438 -0.816 -1.536 5.187 1.00 15.00 N ATOM 107 CA TYR A 438 -1.519 -2.607 5.828 1.00 15.00 C ATOM 108 C TYR A 438 -0.508 -3.660 6.244 1.00 15.00 C ATOM 109 O TYR A 438 -0.116 -4.520 5.456 1.00 15.00 O ATOM 110 CB TYR A 438 -2.522 -3.097 4.791 1.00 15.00 C ATOM 111 CG TYR A 438 -3.813 -3.661 5.306 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.939 -4.308 6.529 1.00 15.00 C ATOM 113 CD2 TYR A 438 -4.937 -3.510 4.517 1.00 15.00 C ATOM 114 CE1 TYR A 438 -5.170 -4.786 6.940 1.00 15.00 C ATOM 115 CE2 TYR A 438 -6.159 -3.969 4.913 1.00 15.00 C ATOM 116 CZ TYR A 438 -6.281 -4.611 6.129 1.00 15.00 C ATOM 117 OH TYR A 438 -7.509 -5.075 6.537 1.00 15.00 O ATOM 0 H TYR A 438 -0.327 -1.808 4.334 1.00 15.00 H new ATOM 0 HA TYR A 438 -2.049 -2.322 6.737 1.00 15.00 H new ATOM 0 HB2 TYR A 438 -2.757 -2.265 4.127 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -2.036 -3.861 4.185 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -3.073 -4.438 7.161 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -4.846 -3.015 3.561 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.266 -5.293 7.889 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -7.024 -3.831 4.281 1.00 15.00 H new ATOM 0 HH TYR A 438 -8.180 -4.870 5.853 1.00 15.00 H new ATOM 127 N LYS A 439 -0.025 -3.512 7.469 1.00 15.00 N ATOM 128 CA LYS A 439 1.116 -4.275 7.950 1.00 15.00 C ATOM 129 C LYS A 439 0.741 -5.107 9.176 1.00 15.00 C ATOM 130 O LYS A 439 0.360 -4.544 10.205 1.00 15.00 O ATOM 131 CB LYS A 439 2.247 -3.320 8.326 1.00 15.00 C ATOM 132 CG LYS A 439 2.853 -2.592 7.141 1.00 15.00 C ATOM 133 CD LYS A 439 3.671 -1.397 7.593 1.00 15.00 C ATOM 134 CE LYS A 439 4.455 -0.790 6.444 1.00 15.00 C ATOM 135 NZ LYS A 439 5.623 -1.629 6.067 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.411 -2.863 8.154 1.00 15.00 H new ATOM 0 HA LYS A 439 1.437 -4.947 7.154 1.00 15.00 H new ATOM 0 HB2 LYS A 439 1.869 -2.586 9.037 1.00 15.00 H new ATOM 0 HB3 LYS A 439 3.030 -3.882 8.835 1.00 15.00 H new ATOM 0 HG2 LYS A 439 3.485 -3.276 6.575 1.00 15.00 H new ATOM 0 HG3 LYS A 439 2.061 -2.261 6.470 1.00 15.00 H new ATOM 0 HD2 LYS A 439 3.010 -0.644 8.021 1.00 15.00 H new ATOM 0 HD3 LYS A 439 4.358 -1.703 8.382 1.00 15.00 H new ATOM 0 HE2 LYS A 439 3.800 -0.670 5.581 1.00 15.00 H new ATOM 0 HE3 LYS A 439 4.798 0.206 6.725 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 6.208 -1.119 5.375 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 6.190 -1.836 6.914 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 5.289 -2.520 5.648 1.00 15.00 H new ATOM 149 N THR A 440 0.846 -6.431 9.089 1.00 15.00 N ATOM 150 CA THR A 440 0.520 -7.283 10.218 1.00 15.00 C ATOM 151 C THR A 440 1.607 -8.337 10.396 1.00 15.00 C ATOM 152 O THR A 440 2.265 -8.719 9.422 1.00 15.00 O ATOM 153 CB THR A 440 -0.864 -7.956 10.064 1.00 15.00 C ATOM 154 OG1 THR A 440 -0.834 -8.936 9.025 1.00 15.00 O ATOM 155 CG2 THR A 440 -1.946 -6.927 9.761 1.00 15.00 C ATOM 0 H THR A 440 1.152 -6.929 8.253 1.00 15.00 H new ATOM 0 HA THR A 440 0.470 -6.653 11.106 1.00 15.00 H new ATOM 0 HB THR A 440 -1.100 -8.442 11.011 1.00 15.00 H new ATOM 0 HG1 THR A 440 -1.486 -9.641 9.221 1.00 15.00 H new ATOM 0 HG21 THR A 440 -2.908 -7.430 9.658 1.00 15.00 H new ATOM 0 HG22 THR A 440 -1.999 -6.205 10.576 1.00 15.00 H new ATOM 0 HG23 THR A 440 -1.706 -6.409 8.832 1.00 15.00 H new ATOM 163 N ALA A 441 1.815 -8.780 11.638 1.00 15.00 N ATOM 164 CA ALA A 441 2.862 -9.759 11.961 1.00 15.00 C ATOM 165 C ALA A 441 2.667 -11.080 11.211 1.00 15.00 C ATOM 166 O ALA A 441 3.522 -11.963 11.253 1.00 15.00 O ATOM 167 CB ALA A 441 2.899 -10.012 13.460 1.00 15.00 C ATOM 0 H ALA A 441 1.269 -8.475 12.444 1.00 15.00 H new ATOM 0 HA ALA A 441 3.813 -9.336 11.639 1.00 15.00 H new ATOM 0 HB1 ALA A 441 3.679 -10.739 13.687 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.110 -9.078 13.981 1.00 15.00 H new ATOM 0 HB3 ALA A 441 1.934 -10.400 13.787 1.00 15.00 H new ATOM 173 N ASP A 442 1.535 -11.197 10.527 1.00 15.00 N ATOM 174 CA ASP A 442 1.255 -12.326 9.638 1.00 15.00 C ATOM 175 C ASP A 442 2.202 -12.312 8.429 1.00 15.00 C ATOM 176 O ASP A 442 2.251 -13.259 7.644 1.00 15.00 O ATOM 177 CB ASP A 442 -0.213 -12.247 9.182 1.00 15.00 C ATOM 178 CG ASP A 442 -0.586 -13.234 8.090 1.00 15.00 C ATOM 179 OD1 ASP A 442 -0.598 -14.455 8.359 1.00 15.00 O ATOM 180 OD2 ASP A 442 -0.909 -12.785 6.968 1.00 15.00 O1- ATOM 0 H ASP A 442 0.781 -10.511 10.571 1.00 15.00 H new ATOM 0 HA ASP A 442 1.419 -13.261 10.174 1.00 15.00 H new ATOM 0 HB2 ASP A 442 -0.858 -12.417 10.044 1.00 15.00 H new ATOM 0 HB3 ASP A 442 -0.416 -11.237 8.826 1.00 15.00 H new ATOM 185 N GLY A 443 2.973 -11.236 8.303 1.00 15.00 N ATOM 186 CA GLY A 443 3.844 -11.070 7.155 1.00 15.00 C ATOM 187 C GLY A 443 3.126 -10.345 6.043 1.00 15.00 C ATOM 188 O GLY A 443 3.344 -10.606 4.860 1.00 15.00 O ATOM 0 H GLY A 443 3.009 -10.473 8.979 1.00 15.00 H new ATOM 0 HA2 GLY A 443 4.734 -10.512 7.445 1.00 15.00 H new ATOM 0 HA3 GLY A 443 4.180 -12.045 6.803 1.00 15.00 H new ATOM 192 N LYS A 444 2.266 -9.423 6.440 1.00 15.00 N ATOM 193 CA LYS A 444 1.397 -8.734 5.509 1.00 15.00 C ATOM 194 C LYS A 444 1.980 -7.379 5.113 1.00 15.00 C ATOM 195 O LYS A 444 2.112 -6.484 5.956 1.00 15.00 O ATOM 196 CB LYS A 444 0.013 -8.545 6.145 1.00 15.00 C ATOM 197 CG LYS A 444 -1.120 -8.446 5.139 1.00 15.00 C ATOM 198 CD LYS A 444 -2.468 -8.203 5.810 1.00 15.00 C ATOM 199 CE LYS A 444 -2.848 -9.339 6.758 1.00 15.00 C ATOM 200 NZ LYS A 444 -2.809 -10.675 6.099 1.00 15.00 N1+ ATOM 0 H LYS A 444 2.153 -9.134 7.412 1.00 15.00 H new ATOM 0 HA LYS A 444 1.306 -9.338 4.606 1.00 15.00 H new ATOM 0 HB2 LYS A 444 -0.184 -9.380 6.817 1.00 15.00 H new ATOM 0 HB3 LYS A 444 0.025 -7.641 6.754 1.00 15.00 H new ATOM 0 HG2 LYS A 444 -0.913 -7.636 4.440 1.00 15.00 H new ATOM 0 HG3 LYS A 444 -1.167 -9.366 4.556 1.00 15.00 H new ATOM 0 HD2 LYS A 444 -2.433 -7.265 6.364 1.00 15.00 H new ATOM 0 HD3 LYS A 444 -3.239 -8.094 5.047 1.00 15.00 H new ATOM 0 HE2 LYS A 444 -2.168 -9.339 7.610 1.00 15.00 H new ATOM 0 HE3 LYS A 444 -3.850 -9.161 7.149 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 -3.651 -11.221 6.371 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 -2.795 -10.552 5.066 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 -1.954 -11.185 6.399 1.00 15.00 H new ATOM 214 N THR A 445 2.372 -7.260 3.847 1.00 15.00 N ATOM 215 CA THR A 445 2.737 -5.978 3.256 1.00 15.00 C ATOM 216 C THR A 445 1.740 -5.610 2.170 1.00 15.00 C ATOM 217 O THR A 445 1.921 -5.968 1.010 1.00 15.00 O ATOM 218 CB THR A 445 4.146 -6.001 2.633 1.00 15.00 C ATOM 219 OG1 THR A 445 4.464 -7.324 2.173 1.00 15.00 O ATOM 220 CG2 THR A 445 5.201 -5.519 3.613 1.00 15.00 C ATOM 0 H THR A 445 2.445 -8.049 3.204 1.00 15.00 H new ATOM 0 HA THR A 445 2.728 -5.243 4.061 1.00 15.00 H new ATOM 0 HB THR A 445 4.144 -5.316 1.785 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.361 -7.326 1.778 1.00 15.00 H new ATOM 0 HG21 THR A 445 6.181 -5.550 3.137 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.976 -4.496 3.915 1.00 15.00 H new ATOM 0 HG23 THR A 445 5.204 -6.165 4.491 1.00 15.00 H new ATOM 228 N LEU A 446 0.686 -4.918 2.547 1.00 15.00 N ATOM 229 CA LEU A 446 -0.380 -4.595 1.618 1.00 15.00 C ATOM 230 C LEU A 446 -0.547 -3.095 1.485 1.00 15.00 C ATOM 231 O LEU A 446 -0.653 -2.381 2.478 1.00 15.00 O ATOM 232 CB LEU A 446 -1.678 -5.264 2.094 1.00 15.00 C ATOM 233 CG LEU A 446 -2.996 -4.794 1.453 1.00 15.00 C ATOM 234 CD1 LEU A 446 -2.934 -4.720 -0.063 1.00 15.00 C ATOM 235 CD2 LEU A 446 -4.169 -5.649 1.913 1.00 15.00 C ATOM 0 H LEU A 446 0.543 -4.566 3.494 1.00 15.00 H new ATOM 0 HA LEU A 446 -0.127 -4.976 0.628 1.00 15.00 H new ATOM 0 HB2 LEU A 446 -1.585 -6.337 1.924 1.00 15.00 H new ATOM 0 HB3 LEU A 446 -1.757 -5.117 3.171 1.00 15.00 H new ATOM 0 HG LEU A 446 -3.154 -3.773 1.802 1.00 15.00 H new ATOM 0 HD11 LEU A 446 -3.895 -4.382 -0.450 1.00 15.00 H new ATOM 0 HD12 LEU A 446 -2.155 -4.018 -0.361 1.00 15.00 H new ATOM 0 HD13 LEU A 446 -2.707 -5.707 -0.466 1.00 15.00 H new ATOM 0 HD21 LEU A 446 -5.086 -5.292 1.443 1.00 15.00 H new ATOM 0 HD22 LEU A 446 -3.996 -6.687 1.629 1.00 15.00 H new ATOM 0 HD23 LEU A 446 -4.266 -5.580 2.996 1.00 15.00 H new ATOM 247 N TYR A 447 -0.523 -2.625 0.250 1.00 15.00 N ATOM 248 CA TYR A 447 -0.888 -1.257 -0.050 1.00 15.00 C ATOM 249 C TYR A 447 -2.126 -1.248 -0.943 1.00 15.00 C ATOM 250 O TYR A 447 -2.025 -1.339 -2.166 1.00 15.00 O ATOM 251 CB TYR A 447 0.272 -0.518 -0.728 1.00 15.00 C ATOM 252 CG TYR A 447 1.461 -0.264 0.179 1.00 15.00 C ATOM 253 CD1 TYR A 447 2.317 -1.297 0.558 1.00 15.00 C ATOM 254 CD2 TYR A 447 1.726 1.012 0.654 1.00 15.00 C ATOM 255 CE1 TYR A 447 3.403 -1.059 1.383 1.00 15.00 C ATOM 256 CE2 TYR A 447 2.809 1.256 1.476 1.00 15.00 C ATOM 257 CZ TYR A 447 3.641 0.219 1.839 1.00 15.00 C ATOM 258 OH TYR A 447 4.719 0.464 2.659 1.00 15.00 O ATOM 0 H TYR A 447 -0.252 -3.177 -0.564 1.00 15.00 H new ATOM 0 HA TYR A 447 -1.113 -0.737 0.881 1.00 15.00 H new ATOM 0 HB2 TYR A 447 0.604 -1.098 -1.589 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.092 0.437 -1.107 1.00 15.00 H new ATOM 0 HD1 TYR A 447 2.130 -2.299 0.202 1.00 15.00 H new ATOM 0 HD2 TYR A 447 1.075 1.828 0.377 1.00 15.00 H new ATOM 0 HE1 TYR A 447 4.059 -1.869 1.667 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.003 2.257 1.833 1.00 15.00 H new ATOM 0 HH TYR A 447 4.745 1.416 2.890 1.00 15.00 H new ATOM 268 N TYR A 448 -3.295 -1.221 -0.311 1.00 15.00 N ATOM 269 CA TYR A 448 -4.571 -1.187 -1.035 1.00 15.00 C ATOM 270 C TYR A 448 -5.040 0.253 -1.259 1.00 15.00 C ATOM 271 O TYR A 448 -5.221 1.012 -0.308 1.00 15.00 O ATOM 272 CB TYR A 448 -5.623 -1.989 -0.254 1.00 15.00 C ATOM 273 CG TYR A 448 -7.047 -1.889 -0.778 1.00 15.00 C ATOM 274 CD1 TYR A 448 -7.422 -2.447 -2.002 1.00 15.00 C ATOM 275 CD2 TYR A 448 -8.026 -1.260 -0.020 1.00 15.00 C ATOM 276 CE1 TYR A 448 -8.737 -2.373 -2.448 1.00 15.00 C ATOM 277 CE2 TYR A 448 -9.332 -1.179 -0.461 1.00 15.00 C ATOM 278 CZ TYR A 448 -9.681 -1.737 -1.671 1.00 15.00 C ATOM 279 OH TYR A 448 -10.984 -1.670 -2.103 1.00 15.00 O ATOM 0 H TYR A 448 -3.390 -1.222 0.705 1.00 15.00 H new ATOM 0 HA TYR A 448 -4.431 -1.641 -2.016 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -5.328 -3.038 -0.254 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -5.612 -1.655 0.783 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -6.680 -2.943 -2.611 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -7.761 -0.826 0.933 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -9.016 -2.810 -3.395 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -10.077 -0.680 0.141 1.00 15.00 H new ATOM 0 HH TYR A 448 -11.524 -1.190 -1.441 1.00 15.00 H new ATOM 289 N ASN A 449 -5.235 0.614 -2.523 1.00 15.00 N ATOM 290 CA ASN A 449 -5.650 1.967 -2.901 1.00 15.00 C ATOM 291 C ASN A 449 -6.680 1.906 -4.024 1.00 15.00 C ATOM 292 O ASN A 449 -6.639 1.009 -4.866 1.00 15.00 O ATOM 293 CB ASN A 449 -4.434 2.790 -3.321 1.00 15.00 C ATOM 294 CG ASN A 449 -4.766 4.186 -3.816 1.00 15.00 C ATOM 295 OD1 ASN A 449 -5.747 4.794 -3.402 1.00 15.00 O ATOM 296 ND2 ASN A 449 -3.921 4.719 -4.682 1.00 15.00 N ATOM 0 H ASN A 449 -5.111 -0.018 -3.314 1.00 15.00 H new ATOM 0 HA ASN A 449 -6.111 2.452 -2.041 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.753 2.870 -2.473 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.902 2.255 -4.108 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -4.075 5.666 -5.028 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -3.115 4.183 -5.004 1.00 15.00 H new ATOM 303 N ASN A 450 -7.564 2.894 -4.064 1.00 15.00 N ATOM 304 CA ASN A 450 -8.767 2.827 -4.881 1.00 15.00 C ATOM 305 C ASN A 450 -8.506 3.403 -6.258 1.00 15.00 C ATOM 306 O ASN A 450 -9.430 3.565 -7.050 1.00 15.00 O ATOM 307 CB ASN A 450 -9.930 3.568 -4.211 1.00 15.00 C ATOM 308 CG ASN A 450 -9.675 5.053 -4.028 1.00 15.00 C ATOM 309 OD1 ASN A 450 -8.545 5.483 -3.799 1.00 15.00 O ATOM 310 ND2 ASN A 450 -10.726 5.845 -4.139 1.00 15.00 N ATOM 0 H ASN A 450 -7.468 3.760 -3.534 1.00 15.00 H new ATOM 0 HA ASN A 450 -9.044 1.778 -4.984 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -10.830 3.433 -4.811 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -10.125 3.118 -3.238 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -10.618 6.854 -4.034 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -11.646 5.448 -4.329 1.00 15.00 H new ATOM 317 N ARG A 451 -7.233 3.717 -6.516 1.00 15.00 N ATOM 318 CA ARG A 451 -6.766 4.051 -7.874 1.00 15.00 C ATOM 319 C ARG A 451 -7.515 3.230 -8.920 1.00 15.00 C ATOM 320 O ARG A 451 -8.396 3.721 -9.622 1.00 15.00 O ATOM 321 CB ARG A 451 -5.285 3.773 -8.015 1.00 15.00 C ATOM 322 CG ARG A 451 -4.425 4.969 -7.652 1.00 15.00 C ATOM 323 CD ARG A 451 -3.051 4.898 -8.295 1.00 15.00 C ATOM 324 NE ARG A 451 -2.174 5.975 -7.833 1.00 15.00 N ATOM 325 CZ ARG A 451 -0.865 6.037 -8.088 1.00 15.00 C ATOM 326 NH1 ARG A 451 -0.281 5.100 -8.829 1.00 15.00 N1+ ATOM 327 NH2 ARG A 451 -0.141 7.038 -7.599 1.00 15.00 N ATOM 0 H ARG A 451 -6.503 3.748 -5.804 1.00 15.00 H new ATOM 0 HA ARG A 451 -6.957 5.112 -8.033 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -5.016 2.931 -7.377 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -5.072 3.476 -9.042 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -4.926 5.885 -7.967 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -4.316 5.022 -6.569 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -2.594 3.935 -8.068 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -3.154 4.954 -9.379 1.00 15.00 H new ATOM 0 HE ARG A 451 -2.589 6.726 -7.281 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -0.833 4.330 -9.205 1.00 15.00 H new ATOM 0 HH12 ARG A 451 0.719 5.152 -9.021 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -0.585 7.758 -7.029 1.00 15.00 H new ATOM 0 HH22 ARG A 451 0.859 7.086 -7.793 1.00 15.00 H new ATOM 341 N THR A 452 -7.148 1.966 -8.980 1.00 15.00 N ATOM 342 CA THR A 452 -7.811 0.971 -9.802 1.00 15.00 C ATOM 343 C THR A 452 -8.344 -0.143 -8.904 1.00 15.00 C ATOM 344 O THR A 452 -8.937 -1.114 -9.368 1.00 15.00 O ATOM 345 CB THR A 452 -6.823 0.384 -10.824 1.00 15.00 C ATOM 346 OG1 THR A 452 -5.623 -0.015 -10.148 1.00 15.00 O ATOM 347 CG2 THR A 452 -6.485 1.408 -11.895 1.00 15.00 C ATOM 0 H THR A 452 -6.363 1.592 -8.447 1.00 15.00 H new ATOM 0 HA THR A 452 -8.635 1.439 -10.340 1.00 15.00 H new ATOM 0 HB THR A 452 -7.286 -0.479 -11.303 1.00 15.00 H new ATOM 0 HG1 THR A 452 -5.808 -0.798 -9.588 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.785 0.972 -12.607 1.00 15.00 H new ATOM 0 HG22 THR A 452 -7.396 1.704 -12.416 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.032 2.284 -11.431 1.00 15.00 H new ATOM 355 N LEU A 453 -8.102 0.048 -7.604 1.00 15.00 N ATOM 356 CA LEU A 453 -8.108 -1.015 -6.602 1.00 15.00 C ATOM 357 C LEU A 453 -6.860 -1.842 -6.777 1.00 15.00 C ATOM 358 O LEU A 453 -6.893 -3.068 -6.871 1.00 15.00 O ATOM 359 CB LEU A 453 -9.352 -1.909 -6.610 1.00 15.00 C ATOM 360 CG LEU A 453 -10.608 -1.298 -5.992 1.00 15.00 C ATOM 361 CD1 LEU A 453 -11.462 -2.399 -5.389 1.00 15.00 C ATOM 362 CD2 LEU A 453 -10.261 -0.254 -4.942 1.00 15.00 C ATOM 0 H LEU A 453 -7.892 0.967 -7.213 1.00 15.00 H new ATOM 0 HA LEU A 453 -8.132 -0.527 -5.628 1.00 15.00 H new ATOM 0 HB2 LEU A 453 -9.573 -2.184 -7.641 1.00 15.00 H new ATOM 0 HB3 LEU A 453 -9.118 -2.831 -6.077 1.00 15.00 H new ATOM 0 HG LEU A 453 -11.170 -0.793 -6.778 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -12.359 -1.964 -4.948 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -11.748 -3.106 -6.168 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -10.894 -2.919 -4.618 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -11.178 0.160 -4.523 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -9.676 -0.717 -4.147 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -9.679 0.545 -5.402 1.00 15.00 H new ATOM 374 N GLU A 454 -5.752 -1.132 -6.815 1.00 15.00 N ATOM 375 CA GLU A 454 -4.458 -1.732 -6.998 1.00 15.00 C ATOM 376 C GLU A 454 -3.879 -2.072 -5.641 1.00 15.00 C ATOM 377 O GLU A 454 -3.553 -1.182 -4.853 1.00 15.00 O ATOM 378 CB GLU A 454 -3.549 -0.759 -7.750 1.00 15.00 C ATOM 379 CG GLU A 454 -2.181 -1.316 -8.096 1.00 15.00 C ATOM 380 CD GLU A 454 -1.362 -0.342 -8.915 1.00 15.00 C ATOM 381 OE1 GLU A 454 -1.465 -0.369 -10.161 1.00 15.00 O ATOM 382 OE2 GLU A 454 -0.620 0.471 -8.322 1.00 15.00 O1- ATOM 0 H GLU A 454 -5.729 -0.117 -6.719 1.00 15.00 H new ATOM 0 HA GLU A 454 -4.543 -2.647 -7.585 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -4.047 -0.454 -8.671 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -3.420 0.139 -7.145 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -1.645 -1.558 -7.178 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -2.298 -2.247 -8.651 1.00 15.00 H new ATOM 389 N SER A 455 -3.834 -3.353 -5.340 1.00 15.00 N ATOM 390 CA SER A 455 -3.252 -3.811 -4.102 1.00 15.00 C ATOM 391 C SER A 455 -1.817 -4.239 -4.357 1.00 15.00 C ATOM 392 O SER A 455 -1.570 -5.301 -4.926 1.00 15.00 O ATOM 393 CB SER A 455 -4.072 -4.964 -3.523 1.00 15.00 C ATOM 394 OG SER A 455 -5.439 -4.604 -3.403 1.00 15.00 O ATOM 0 H SER A 455 -4.195 -4.095 -5.939 1.00 15.00 H new ATOM 0 HA SER A 455 -3.257 -3.001 -3.372 1.00 15.00 H new ATOM 0 HB2 SER A 455 -3.978 -5.840 -4.164 1.00 15.00 H new ATOM 0 HB3 SER A 455 -3.678 -5.241 -2.545 1.00 15.00 H new ATOM 0 HG SER A 455 -5.944 -5.357 -3.032 1.00 15.00 H new ATOM 400 N THR A 456 -0.884 -3.381 -3.995 1.00 15.00 N ATOM 401 CA THR A 456 0.517 -3.646 -4.241 1.00 15.00 C ATOM 402 C THR A 456 1.173 -4.227 -2.992 1.00 15.00 C ATOM 403 O THR A 456 1.111 -3.636 -1.911 1.00 15.00 O ATOM 404 CB THR A 456 1.234 -2.361 -4.693 1.00 15.00 C ATOM 405 OG1 THR A 456 0.429 -1.697 -5.679 1.00 15.00 O ATOM 406 CG2 THR A 456 2.590 -2.680 -5.296 1.00 15.00 C ATOM 0 H THR A 456 -1.072 -2.493 -3.529 1.00 15.00 H new ATOM 0 HA THR A 456 0.601 -4.380 -5.042 1.00 15.00 H new ATOM 0 HB THR A 456 1.381 -1.720 -3.823 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.879 -0.877 -5.970 1.00 15.00 H new ATOM 0 HG21 THR A 456 3.076 -1.756 -5.607 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.209 -3.183 -4.553 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.460 -3.331 -6.161 1.00 15.00 H new ATOM 414 N TRP A 457 1.776 -5.399 -3.148 1.00 15.00 N ATOM 415 CA TRP A 457 2.309 -6.152 -2.022 1.00 15.00 C ATOM 416 C TRP A 457 3.824 -6.080 -2.002 1.00 15.00 C ATOM 417 O TRP A 457 4.487 -6.633 -1.123 1.00 15.00 O ATOM 418 CB TRP A 457 1.766 -7.588 -2.071 1.00 15.00 C ATOM 419 CG TRP A 457 0.287 -7.564 -1.857 1.00 15.00 C ATOM 420 CD1 TRP A 457 -0.662 -7.197 -2.763 1.00 15.00 C ATOM 421 CD2 TRP A 457 -0.409 -7.849 -0.644 1.00 15.00 C ATOM 422 NE1 TRP A 457 -1.899 -7.195 -2.175 1.00 15.00 N ATOM 423 CE2 TRP A 457 -1.769 -7.597 -0.876 1.00 15.00 C ATOM 424 CE3 TRP A 457 -0.018 -8.285 0.618 1.00 15.00 C ATOM 425 CZ2 TRP A 457 -2.733 -7.748 0.114 1.00 15.00 C ATOM 426 CZ3 TRP A 457 -0.983 -8.447 1.590 1.00 15.00 C ATOM 427 CH2 TRP A 457 -2.320 -8.166 1.338 1.00 15.00 C ATOM 0 H TRP A 457 1.908 -5.851 -4.053 1.00 15.00 H new ATOM 0 HA TRP A 457 1.978 -5.712 -1.081 1.00 15.00 H new ATOM 0 HB2 TRP A 457 1.998 -8.044 -3.033 1.00 15.00 H new ATOM 0 HB3 TRP A 457 2.246 -8.197 -1.305 1.00 15.00 H new ATOM 0 HD1 TRP A 457 -0.467 -6.944 -3.795 1.00 15.00 H new ATOM 0 HE1 TRP A 457 -2.773 -6.936 -2.632 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.020 -8.492 0.832 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 -3.774 -7.540 -0.084 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 -0.693 -8.800 2.569 1.00 15.00 H new ATOM 0 HH2 TRP A 457 -3.044 -8.282 2.131 1.00 15.00 H new ATOM 438 N GLU A 458 4.352 -5.372 -2.983 1.00 15.00 N ATOM 439 CA GLU A 458 5.729 -4.929 -2.965 1.00 15.00 C ATOM 440 C GLU A 458 5.724 -3.411 -2.862 1.00 15.00 C ATOM 441 O GLU A 458 5.073 -2.740 -3.656 1.00 15.00 O ATOM 442 CB GLU A 458 6.465 -5.411 -4.213 1.00 15.00 C ATOM 443 CG GLU A 458 6.546 -6.926 -4.290 1.00 15.00 C ATOM 444 CD GLU A 458 7.311 -7.419 -5.499 1.00 15.00 C ATOM 445 OE1 GLU A 458 8.545 -7.573 -5.402 1.00 15.00 O1- ATOM 446 OE2 GLU A 458 6.677 -7.679 -6.541 1.00 15.00 O ATOM 0 H GLU A 458 3.835 -5.089 -3.815 1.00 15.00 H new ATOM 0 HA GLU A 458 6.259 -5.350 -2.111 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.957 -5.032 -5.100 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.473 -4.995 -4.220 1.00 15.00 H new ATOM 0 HG2 GLU A 458 7.023 -7.305 -3.386 1.00 15.00 H new ATOM 0 HG3 GLU A 458 5.537 -7.337 -4.314 1.00 15.00 H new ATOM 453 N LYS A 459 6.452 -2.881 -1.892 1.00 15.00 N ATOM 454 CA LYS A 459 6.273 -1.495 -1.459 1.00 15.00 C ATOM 455 C LYS A 459 6.515 -0.484 -2.583 1.00 15.00 C ATOM 456 O LYS A 459 7.609 -0.407 -3.146 1.00 15.00 O ATOM 457 CB LYS A 459 7.198 -1.196 -0.281 1.00 15.00 C ATOM 458 CG LYS A 459 7.100 -2.222 0.837 1.00 15.00 C ATOM 459 CD LYS A 459 7.831 -1.782 2.100 1.00 15.00 C ATOM 460 CE LYS A 459 9.338 -1.648 1.890 1.00 15.00 C ATOM 461 NZ LYS A 459 9.727 -0.365 1.240 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.177 -3.388 -1.385 1.00 15.00 H new ATOM 0 HA LYS A 459 5.232 -1.388 -1.155 1.00 15.00 H new ATOM 0 HB2 LYS A 459 8.227 -1.155 -0.638 1.00 15.00 H new ATOM 0 HB3 LYS A 459 6.959 -0.210 0.118 1.00 15.00 H new ATOM 0 HG2 LYS A 459 6.050 -2.399 1.072 1.00 15.00 H new ATOM 0 HG3 LYS A 459 7.514 -3.170 0.493 1.00 15.00 H new ATOM 0 HD2 LYS A 459 7.428 -0.826 2.434 1.00 15.00 H new ATOM 0 HD3 LYS A 459 7.641 -2.503 2.895 1.00 15.00 H new ATOM 0 HE2 LYS A 459 9.841 -1.727 2.854 1.00 15.00 H new ATOM 0 HE3 LYS A 459 9.689 -2.479 1.278 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 10.044 -0.551 0.267 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 8.909 0.277 1.221 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 10.501 0.076 1.777 1.00 15.00 H new ATOM 475 N PRO A 460 5.475 0.303 -2.912 1.00 15.00 N ATOM 476 CA PRO A 460 5.554 1.352 -3.924 1.00 15.00 C ATOM 477 C PRO A 460 6.145 2.643 -3.361 1.00 15.00 C ATOM 478 O PRO A 460 5.943 2.979 -2.193 1.00 15.00 O ATOM 479 CB PRO A 460 4.093 1.549 -4.328 1.00 15.00 C ATOM 480 CG PRO A 460 3.296 1.184 -3.122 1.00 15.00 C ATOM 481 CD PRO A 460 4.131 0.221 -2.311 1.00 15.00 C ATOM 0 HA PRO A 460 6.205 1.085 -4.757 1.00 15.00 H new ATOM 0 HB2 PRO A 460 3.904 2.580 -4.627 1.00 15.00 H new ATOM 0 HB3 PRO A 460 3.832 0.918 -5.177 1.00 15.00 H new ATOM 0 HG2 PRO A 460 3.055 2.071 -2.537 1.00 15.00 H new ATOM 0 HG3 PRO A 460 2.350 0.725 -3.410 1.00 15.00 H new ATOM 0 HD2 PRO A 460 4.149 0.501 -1.258 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.733 -0.792 -2.365 1.00 15.00 H new