USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 220 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 447 TYR OH : rot -122:sc= 1.63 USER MOD Set 1.2: A 459 LYS NZ :NH3+ 169:sc= 0.51 (180deg=-0.188) USER MOD Set 2.1: A 448 TYR OH : rot -127:sc= 0.878 USER MOD Set 2.2: A 450 ASN : amide:sc= 0.765 K(o=1.6,f=0.28) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot -63:sc= 0.765 USER MOD Single : A 444 LYS NZ :NH3+ -139:sc= 1.44 (180deg=1.14) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 180:sc= -1.13! USER MOD Single : A 449 ASN : amide:sc= -7.78! C(o=-7.8!,f=-15!) USER MOD Single : A 452 THR OG1 : rot 180:sc= 0 USER MOD Single : A 455 SER OG : rot 42:sc= 0.232 USER MOD Single : A 456 THR OG1 : rot 16:sc= 0.686 USER MOD Single : A 461 GLN :FLIP amide:sc= -0.017 F(o=-1.3!,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 0.376 6.599 -0.985 1.00 15.00 N ATOM 28 CA TRP A 435 -0.077 5.223 -0.897 1.00 15.00 C ATOM 29 C TRP A 435 0.324 4.500 -2.170 1.00 15.00 C ATOM 30 O TRP A 435 -0.292 4.690 -3.215 1.00 15.00 O ATOM 31 CB TRP A 435 -1.601 5.154 -0.706 1.00 15.00 C ATOM 32 CG TRP A 435 -2.093 6.060 0.379 1.00 15.00 C ATOM 33 CD1 TRP A 435 -2.821 7.203 0.231 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.864 5.912 1.781 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.052 7.773 1.458 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.476 7.003 2.423 1.00 15.00 C ATOM 37 CE3 TRP A 435 -1.202 4.963 2.555 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.438 7.176 3.800 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -1.163 5.135 3.922 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.775 6.236 4.532 1.00 15.00 C ATOM 0 HA TRP A 435 0.386 4.747 -0.033 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.092 5.417 -1.643 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.887 4.128 -0.474 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.165 7.601 -0.712 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.572 8.635 1.621 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.728 4.109 2.094 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.915 8.022 4.273 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.651 4.407 4.534 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.721 6.343 5.605 1.00 15.00 H new ATOM 51 N THR A 436 1.383 3.714 -2.100 1.00 15.00 N ATOM 52 CA THR A 436 1.871 3.026 -3.277 1.00 15.00 C ATOM 53 C THR A 436 1.211 1.670 -3.412 1.00 15.00 C ATOM 54 O THR A 436 1.593 0.718 -2.738 1.00 15.00 O ATOM 55 CB THR A 436 3.404 2.846 -3.242 1.00 15.00 C ATOM 56 OG1 THR A 436 4.041 4.130 -3.271 1.00 15.00 O ATOM 57 CG2 THR A 436 3.889 1.993 -4.418 1.00 15.00 C ATOM 0 H THR A 436 1.916 3.538 -1.248 1.00 15.00 H new ATOM 0 HA THR A 436 1.617 3.645 -4.137 1.00 15.00 H new ATOM 0 HB THR A 436 3.668 2.328 -2.320 1.00 15.00 H new ATOM 0 HG1 THR A 436 5.014 4.013 -3.247 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.972 1.884 -4.366 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.423 1.009 -4.370 1.00 15.00 H new ATOM 0 HG23 THR A 436 3.618 2.478 -5.356 1.00 15.00 H new ATOM 65 N GLU A 437 0.204 1.599 -4.268 1.00 15.00 N ATOM 66 CA GLU A 437 -0.405 0.331 -4.605 1.00 15.00 C ATOM 67 C GLU A 437 0.330 -0.248 -5.798 1.00 15.00 C ATOM 68 O GLU A 437 0.041 0.085 -6.948 1.00 15.00 O ATOM 69 CB GLU A 437 -1.900 0.500 -4.916 1.00 15.00 C ATOM 70 CG GLU A 437 -2.603 -0.794 -5.310 1.00 15.00 C ATOM 71 CD GLU A 437 -4.057 -0.579 -5.691 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.329 -0.301 -6.875 1.00 15.00 O1- ATOM 73 OE2 GLU A 437 -4.936 -0.694 -4.807 1.00 15.00 O ATOM 0 H GLU A 437 -0.205 2.406 -4.739 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.329 -0.348 -3.756 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.397 0.919 -4.041 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.013 1.223 -5.724 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.075 -1.248 -6.149 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -2.550 -1.499 -4.480 1.00 15.00 H new ATOM 80 N ARG A 438 1.345 -1.044 -5.516 1.00 15.00 N ATOM 81 CA ARG A 438 2.136 -1.649 -6.567 1.00 15.00 C ATOM 82 C ARG A 438 1.839 -3.134 -6.633 1.00 15.00 C ATOM 83 O ARG A 438 2.148 -3.889 -5.708 1.00 15.00 O ATOM 84 CB ARG A 438 3.628 -1.402 -6.343 1.00 15.00 C ATOM 85 CG ARG A 438 4.505 -1.914 -7.473 1.00 15.00 C ATOM 86 CD ARG A 438 5.967 -1.595 -7.224 1.00 15.00 C ATOM 87 NE ARG A 438 6.836 -2.139 -8.266 1.00 15.00 N ATOM 88 CZ ARG A 438 8.072 -2.579 -8.048 1.00 15.00 C ATOM 89 NH1 ARG A 438 8.575 -2.589 -6.819 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 8.800 -3.022 -9.063 1.00 15.00 N ATOM 0 H ARG A 438 1.639 -1.285 -4.570 1.00 15.00 H new ATOM 0 HA ARG A 438 1.868 -1.190 -7.518 1.00 15.00 H new ATOM 0 HB2 ARG A 438 3.796 -0.332 -6.220 1.00 15.00 H new ATOM 0 HB3 ARG A 438 3.932 -1.882 -5.413 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.378 -2.992 -7.575 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.188 -1.465 -8.414 1.00 15.00 H new ATOM 0 HD2 ARG A 438 6.098 -0.514 -7.172 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.266 -1.999 -6.257 1.00 15.00 H new ATOM 0 HE ARG A 438 6.472 -2.184 -9.218 1.00 15.00 H new ATOM 0 HH11 ARG A 438 8.013 -2.258 -6.035 1.00 15.00 H new ATOM 0 HH12 ARG A 438 9.524 -2.928 -6.659 1.00 15.00 H new ATOM 0 HH21 ARG A 438 8.412 -3.024 -10.006 1.00 15.00 H new ATOM 0 HH22 ARG A 438 9.748 -3.360 -8.901 1.00 15.00 H new ATOM 104 N LYS A 439 1.212 -3.537 -7.717 1.00 15.00 N ATOM 105 CA LYS A 439 0.791 -4.909 -7.882 1.00 15.00 C ATOM 106 C LYS A 439 1.882 -5.711 -8.571 1.00 15.00 C ATOM 107 O LYS A 439 2.153 -5.523 -9.756 1.00 15.00 O ATOM 108 CB LYS A 439 -0.506 -4.955 -8.686 1.00 15.00 C ATOM 109 CG LYS A 439 -1.263 -6.268 -8.585 1.00 15.00 C ATOM 110 CD LYS A 439 -2.629 -6.149 -9.240 1.00 15.00 C ATOM 111 CE LYS A 439 -3.421 -4.994 -8.641 1.00 15.00 C ATOM 112 NZ LYS A 439 -4.660 -4.703 -9.406 1.00 15.00 N1+ ATOM 0 H LYS A 439 0.982 -2.928 -8.502 1.00 15.00 H new ATOM 0 HA LYS A 439 0.610 -5.352 -6.903 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -1.157 -4.148 -8.349 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -0.276 -4.762 -9.734 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.691 -7.062 -9.066 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -1.379 -6.548 -7.538 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -2.510 -5.996 -10.313 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -3.181 -7.080 -9.110 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -3.681 -5.231 -7.609 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -2.795 -4.102 -8.615 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -5.165 -3.910 -8.961 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -4.413 -4.450 -10.384 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -5.271 -5.544 -9.410 1.00 15.00 H new ATOM 126 N THR A 440 2.524 -6.573 -7.809 1.00 15.00 N ATOM 127 CA THR A 440 3.574 -7.426 -8.343 1.00 15.00 C ATOM 128 C THR A 440 2.986 -8.737 -8.860 1.00 15.00 C ATOM 129 O THR A 440 1.976 -9.224 -8.339 1.00 15.00 O ATOM 130 CB THR A 440 4.646 -7.728 -7.275 1.00 15.00 C ATOM 131 OG1 THR A 440 4.051 -8.376 -6.143 1.00 15.00 O ATOM 132 CG2 THR A 440 5.340 -6.450 -6.826 1.00 15.00 C ATOM 0 H THR A 440 2.339 -6.704 -6.815 1.00 15.00 H new ATOM 0 HA THR A 440 4.046 -6.891 -9.167 1.00 15.00 H new ATOM 0 HB THR A 440 5.388 -8.390 -7.721 1.00 15.00 H new ATOM 0 HG1 THR A 440 3.398 -7.775 -5.728 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.091 -6.689 -6.073 1.00 15.00 H new ATOM 0 HG22 THR A 440 5.822 -5.978 -7.682 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.605 -5.767 -6.401 1.00 15.00 H new ATOM 140 N ALA A 441 3.633 -9.310 -9.874 1.00 15.00 N ATOM 141 CA ALA A 441 3.145 -10.525 -10.527 1.00 15.00 C ATOM 142 C ALA A 441 3.355 -11.747 -9.641 1.00 15.00 C ATOM 143 O ALA A 441 3.014 -12.873 -10.009 1.00 15.00 O ATOM 144 CB ALA A 441 3.834 -10.717 -11.871 1.00 15.00 C ATOM 0 H ALA A 441 4.504 -8.949 -10.264 1.00 15.00 H new ATOM 0 HA ALA A 441 2.074 -10.412 -10.695 1.00 15.00 H new ATOM 0 HB1 ALA A 441 3.461 -11.625 -12.345 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.625 -9.861 -12.512 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.910 -10.803 -11.719 1.00 15.00 H new ATOM 150 N ASP A 442 3.921 -11.512 -8.467 1.00 15.00 N ATOM 151 CA ASP A 442 4.099 -12.554 -7.471 1.00 15.00 C ATOM 152 C ASP A 442 2.769 -12.818 -6.763 1.00 15.00 C ATOM 153 O ASP A 442 2.661 -13.684 -5.893 1.00 15.00 O ATOM 154 CB ASP A 442 5.166 -12.119 -6.462 1.00 15.00 C ATOM 155 CG ASP A 442 5.640 -13.248 -5.573 1.00 15.00 C ATOM 156 OD1 ASP A 442 6.512 -14.028 -6.017 1.00 15.00 O ATOM 157 OD2 ASP A 442 5.171 -13.343 -4.420 1.00 15.00 O1- ATOM 0 H ASP A 442 4.268 -10.597 -8.180 1.00 15.00 H new ATOM 0 HA ASP A 442 4.427 -13.474 -7.955 1.00 15.00 H new ATOM 0 HB2 ASP A 442 6.019 -11.706 -7.000 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.764 -11.319 -5.840 1.00 15.00 H new ATOM 162 N GLY A 443 1.749 -12.064 -7.161 1.00 15.00 N ATOM 163 CA GLY A 443 0.446 -12.180 -6.542 1.00 15.00 C ATOM 164 C GLY A 443 0.368 -11.370 -5.270 1.00 15.00 C ATOM 165 O GLY A 443 -0.392 -11.699 -4.358 1.00 15.00 O ATOM 0 H GLY A 443 1.805 -11.371 -7.907 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.321 -11.842 -7.239 1.00 15.00 H new ATOM 0 HA3 GLY A 443 0.238 -13.227 -6.322 1.00 15.00 H new ATOM 169 N LYS A 444 1.166 -10.311 -5.207 1.00 15.00 N ATOM 170 CA LYS A 444 1.257 -9.495 -4.007 1.00 15.00 C ATOM 171 C LYS A 444 1.011 -8.029 -4.339 1.00 15.00 C ATOM 172 O LYS A 444 1.730 -7.436 -5.149 1.00 15.00 O ATOM 173 CB LYS A 444 2.640 -9.635 -3.357 1.00 15.00 C ATOM 174 CG LYS A 444 3.122 -11.070 -3.174 1.00 15.00 C ATOM 175 CD LYS A 444 2.226 -11.859 -2.235 1.00 15.00 C ATOM 176 CE LYS A 444 2.856 -13.191 -1.843 1.00 15.00 C ATOM 177 NZ LYS A 444 3.081 -14.082 -3.016 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.760 -9.998 -5.975 1.00 15.00 H new ATOM 0 HA LYS A 444 0.495 -9.844 -3.310 1.00 15.00 H new ATOM 0 HB2 LYS A 444 3.367 -9.098 -3.966 1.00 15.00 H new ATOM 0 HB3 LYS A 444 2.618 -9.148 -2.382 1.00 15.00 H new ATOM 0 HG2 LYS A 444 3.157 -11.567 -4.144 1.00 15.00 H new ATOM 0 HG3 LYS A 444 4.139 -11.063 -2.783 1.00 15.00 H new ATOM 0 HD2 LYS A 444 2.030 -11.271 -1.338 1.00 15.00 H new ATOM 0 HD3 LYS A 444 1.264 -12.038 -2.715 1.00 15.00 H new ATOM 0 HE2 LYS A 444 3.807 -13.007 -1.343 1.00 15.00 H new ATOM 0 HE3 LYS A 444 2.211 -13.697 -1.125 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 2.832 -15.059 -2.762 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 2.486 -13.768 -3.809 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 4.082 -14.041 -3.296 1.00 15.00 H new ATOM 191 N THR A 445 0.001 -7.445 -3.717 1.00 15.00 N ATOM 192 CA THR A 445 -0.257 -6.026 -3.866 1.00 15.00 C ATOM 193 C THR A 445 0.215 -5.296 -2.625 1.00 15.00 C ATOM 194 O THR A 445 -0.520 -5.202 -1.641 1.00 15.00 O ATOM 195 CB THR A 445 -1.755 -5.728 -4.055 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.374 -6.786 -4.804 1.00 15.00 O ATOM 197 CG2 THR A 445 -1.955 -4.408 -4.789 1.00 15.00 C ATOM 0 H THR A 445 -0.653 -7.933 -3.105 1.00 15.00 H new ATOM 0 HA THR A 445 0.280 -5.689 -4.753 1.00 15.00 H new ATOM 0 HB THR A 445 -2.215 -5.657 -3.070 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.327 -6.591 -4.919 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.021 -4.218 -4.911 1.00 15.00 H new ATOM 0 HG22 THR A 445 -1.506 -3.599 -4.212 1.00 15.00 H new ATOM 0 HG23 THR A 445 -1.481 -4.461 -5.769 1.00 15.00 H new ATOM 205 N TYR A 446 1.442 -4.808 -2.639 1.00 15.00 N ATOM 206 CA TYR A 446 1.951 -4.146 -1.464 1.00 15.00 C ATOM 207 C TYR A 446 1.709 -2.667 -1.535 1.00 15.00 C ATOM 208 O TYR A 446 2.063 -2.002 -2.512 1.00 15.00 O ATOM 209 CB TYR A 446 3.432 -4.428 -1.214 1.00 15.00 C ATOM 210 CG TYR A 446 4.431 -3.736 -2.118 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.713 -4.210 -3.394 1.00 15.00 C ATOM 212 CD2 TYR A 446 5.128 -2.622 -1.662 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.658 -3.588 -4.189 1.00 15.00 C ATOM 214 CE2 TYR A 446 6.065 -1.994 -2.452 1.00 15.00 C ATOM 215 CZ TYR A 446 6.332 -2.481 -3.712 1.00 15.00 C ATOM 216 OH TYR A 446 7.276 -1.858 -4.496 1.00 15.00 O ATOM 0 H TYR A 446 2.085 -4.857 -3.429 1.00 15.00 H new ATOM 0 HA TYR A 446 1.401 -4.560 -0.619 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.659 -4.151 -0.185 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.590 -5.503 -1.297 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.187 -5.075 -3.769 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.931 -2.243 -0.670 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.868 -3.966 -5.179 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.588 -1.123 -2.085 1.00 15.00 H new ATOM 0 HH TYR A 446 7.654 -1.096 -4.010 1.00 15.00 H new ATOM 226 N TYR A 447 1.088 -2.163 -0.500 1.00 15.00 N ATOM 227 CA TYR A 447 0.949 -0.750 -0.334 1.00 15.00 C ATOM 228 C TYR A 447 2.048 -0.270 0.595 1.00 15.00 C ATOM 229 O TYR A 447 1.973 -0.458 1.799 1.00 15.00 O ATOM 230 CB TYR A 447 -0.426 -0.383 0.243 1.00 15.00 C ATOM 231 CG TYR A 447 -1.616 -0.896 -0.553 1.00 15.00 C ATOM 232 CD1 TYR A 447 -1.873 -2.262 -0.699 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.496 -0.004 -1.148 1.00 15.00 C ATOM 234 CE1 TYR A 447 -2.965 -2.710 -1.411 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.592 -0.447 -1.859 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.822 -1.803 -1.989 1.00 15.00 C ATOM 237 OH TYR A 447 -4.914 -2.248 -2.705 1.00 15.00 O ATOM 0 H TYR A 447 0.669 -2.721 0.244 1.00 15.00 H new ATOM 0 HA TYR A 447 1.031 -0.267 -1.307 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.493 -0.773 1.259 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.496 0.703 0.313 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.204 -2.979 -0.246 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -2.320 1.057 -1.053 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.147 -3.770 -1.515 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -4.268 0.263 -2.312 1.00 15.00 H new ATOM 0 HH TYR A 447 -4.873 -1.894 -3.618 1.00 15.00 H new ATOM 247 N TYR A 448 3.089 0.309 0.044 1.00 15.00 N ATOM 248 CA TYR A 448 4.093 0.939 0.875 1.00 15.00 C ATOM 249 C TYR A 448 3.706 2.385 1.125 1.00 15.00 C ATOM 250 O TYR A 448 3.588 3.198 0.205 1.00 15.00 O ATOM 251 CB TYR A 448 5.479 0.862 0.214 1.00 15.00 C ATOM 252 CG TYR A 448 6.444 1.935 0.682 1.00 15.00 C ATOM 253 CD1 TYR A 448 6.878 1.994 2.002 1.00 15.00 C ATOM 254 CD2 TYR A 448 6.913 2.900 -0.205 1.00 15.00 C ATOM 255 CE1 TYR A 448 7.748 2.984 2.424 1.00 15.00 C ATOM 256 CE2 TYR A 448 7.784 3.888 0.210 1.00 15.00 C ATOM 257 CZ TYR A 448 8.198 3.927 1.522 1.00 15.00 C ATOM 258 OH TYR A 448 9.064 4.913 1.936 1.00 15.00 O ATOM 0 H TYR A 448 3.264 0.358 -0.960 1.00 15.00 H new ATOM 0 HA TYR A 448 4.146 0.409 1.826 1.00 15.00 H new ATOM 0 HB2 TYR A 448 5.913 -0.117 0.417 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.360 0.940 -0.867 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.530 1.255 2.709 1.00 15.00 H new ATOM 0 HD2 TYR A 448 6.590 2.876 -1.235 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.073 3.019 3.453 1.00 15.00 H new ATOM 0 HE2 TYR A 448 8.139 4.627 -0.492 1.00 15.00 H new ATOM 0 HH TYR A 448 8.707 5.790 1.682 1.00 15.00 H new ATOM 268 N ASN A 449 3.468 2.663 2.396 1.00 15.00 N ATOM 269 CA ASN A 449 3.042 3.967 2.858 1.00 15.00 C ATOM 270 C ASN A 449 4.236 4.839 3.199 1.00 15.00 C ATOM 271 O ASN A 449 5.065 4.480 4.039 1.00 15.00 O ATOM 272 CB ASN A 449 2.139 3.802 4.083 1.00 15.00 C ATOM 273 CG ASN A 449 2.159 5.010 4.996 1.00 15.00 C ATOM 274 OD1 ASN A 449 2.908 5.060 5.968 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.362 6.003 4.666 1.00 15.00 N ATOM 0 H ASN A 449 3.568 1.977 3.144 1.00 15.00 H new ATOM 0 HA ASN A 449 2.486 4.458 2.059 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.116 3.619 3.753 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.454 2.923 4.645 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.351 6.856 5.226 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.755 5.920 3.850 1.00 15.00 H new ATOM 282 N ASN A 450 4.307 5.994 2.566 1.00 15.00 N ATOM 283 CA ASN A 450 5.412 6.911 2.791 1.00 15.00 C ATOM 284 C ASN A 450 5.039 7.934 3.861 1.00 15.00 C ATOM 285 O ASN A 450 5.882 8.703 4.322 1.00 15.00 O ATOM 286 CB ASN A 450 5.795 7.609 1.482 1.00 15.00 C ATOM 287 CG ASN A 450 7.187 8.212 1.519 1.00 15.00 C ATOM 288 OD1 ASN A 450 8.174 7.536 1.223 1.00 15.00 O ATOM 289 ND2 ASN A 450 7.277 9.485 1.869 1.00 15.00 N ATOM 0 H ASN A 450 3.614 6.321 1.892 1.00 15.00 H new ATOM 0 HA ASN A 450 6.275 6.345 3.143 1.00 15.00 H new ATOM 0 HB2 ASN A 450 5.737 6.892 0.663 1.00 15.00 H new ATOM 0 HB3 ASN A 450 5.070 8.395 1.269 1.00 15.00 H new ATOM 0 HD21 ASN A 450 8.188 9.942 1.901 1.00 15.00 H new ATOM 0 HD22 ASN A 450 6.435 10.009 2.107 1.00 15.00 H new ATOM 296 N ARG A 451 3.767 7.932 4.263 1.00 15.00 N ATOM 297 CA ARG A 451 3.300 8.856 5.292 1.00 15.00 C ATOM 298 C ARG A 451 3.967 8.553 6.633 1.00 15.00 C ATOM 299 O ARG A 451 4.486 9.447 7.305 1.00 15.00 O ATOM 300 CB ARG A 451 1.779 8.832 5.445 1.00 15.00 C ATOM 301 CG ARG A 451 1.019 9.333 4.224 1.00 15.00 C ATOM 302 CD ARG A 451 1.374 10.774 3.875 1.00 15.00 C ATOM 303 NE ARG A 451 1.102 11.704 4.975 1.00 15.00 N ATOM 304 CZ ARG A 451 0.224 12.708 4.907 1.00 15.00 C ATOM 305 NH1 ARG A 451 -0.525 12.875 3.823 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 0.090 13.541 5.930 1.00 15.00 N ATOM 0 H ARG A 451 3.050 7.307 3.895 1.00 15.00 H new ATOM 0 HA ARG A 451 3.582 9.858 4.969 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.463 7.811 5.662 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.502 9.441 6.306 1.00 15.00 H new ATOM 0 HG2 ARG A 451 1.240 8.690 3.372 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -0.053 9.260 4.410 1.00 15.00 H new ATOM 0 HD2 ARG A 451 2.430 10.830 3.609 1.00 15.00 H new ATOM 0 HD3 ARG A 451 0.807 11.081 2.996 1.00 15.00 H new ATOM 0 HE ARG A 451 1.616 11.576 5.847 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -0.432 12.234 3.035 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -1.193 13.644 3.778 1.00 15.00 H new ATOM 0 HH21 ARG A 451 0.657 13.415 6.768 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -0.580 14.308 5.879 1.00 15.00 H new ATOM 320 N THR A 452 3.939 7.291 7.019 1.00 15.00 N ATOM 321 CA THR A 452 4.483 6.864 8.296 1.00 15.00 C ATOM 322 C THR A 452 5.607 5.839 8.105 1.00 15.00 C ATOM 323 O THR A 452 6.186 5.350 9.080 1.00 15.00 O ATOM 324 CB THR A 452 3.364 6.264 9.177 1.00 15.00 C ATOM 325 OG1 THR A 452 2.175 7.054 9.039 1.00 15.00 O ATOM 326 CG2 THR A 452 3.771 6.228 10.644 1.00 15.00 C ATOM 0 H THR A 452 3.541 6.536 6.460 1.00 15.00 H new ATOM 0 HA THR A 452 4.902 7.739 8.793 1.00 15.00 H new ATOM 0 HB THR A 452 3.183 5.242 8.845 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.463 6.674 9.596 1.00 15.00 H new ATOM 0 HG21 THR A 452 2.962 5.800 11.236 1.00 15.00 H new ATOM 0 HG22 THR A 452 4.666 5.617 10.758 1.00 15.00 H new ATOM 0 HG23 THR A 452 3.977 7.241 10.989 1.00 15.00 H new ATOM 334 N LEU A 453 5.903 5.514 6.837 1.00 15.00 N ATOM 335 CA LEU A 453 6.903 4.492 6.492 1.00 15.00 C ATOM 336 C LEU A 453 6.376 3.109 6.856 1.00 15.00 C ATOM 337 O LEU A 453 7.136 2.196 7.181 1.00 15.00 O ATOM 338 CB LEU A 453 8.247 4.766 7.189 1.00 15.00 C ATOM 339 CG LEU A 453 9.234 5.664 6.425 1.00 15.00 C ATOM 340 CD1 LEU A 453 9.849 4.914 5.255 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.545 6.919 5.915 1.00 15.00 C ATOM 0 H LEU A 453 5.460 5.949 6.028 1.00 15.00 H new ATOM 0 HA LEU A 453 7.079 4.532 5.417 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.044 5.225 8.157 1.00 15.00 H new ATOM 0 HB3 LEU A 453 8.733 3.810 7.385 1.00 15.00 H new ATOM 0 HG LEU A 453 10.023 5.952 7.120 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.544 5.568 4.728 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.383 4.039 5.624 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.061 4.597 4.572 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.265 7.537 5.378 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.733 6.641 5.243 1.00 15.00 H new ATOM 0 HD23 LEU A 453 8.142 7.481 6.758 1.00 15.00 H new ATOM 353 N GLU A 454 5.066 2.957 6.739 1.00 15.00 N ATOM 354 CA GLU A 454 4.389 1.723 7.101 1.00 15.00 C ATOM 355 C GLU A 454 4.190 0.841 5.878 1.00 15.00 C ATOM 356 O GLU A 454 3.728 1.305 4.836 1.00 15.00 O ATOM 357 CB GLU A 454 3.026 2.037 7.726 1.00 15.00 C ATOM 358 CG GLU A 454 3.105 2.665 9.108 1.00 15.00 C ATOM 359 CD GLU A 454 3.560 1.685 10.169 1.00 15.00 C ATOM 360 OE1 GLU A 454 4.783 1.487 10.318 1.00 15.00 O ATOM 361 OE2 GLU A 454 2.691 1.112 10.862 1.00 15.00 O1- ATOM 0 H GLU A 454 4.443 3.686 6.391 1.00 15.00 H new ATOM 0 HA GLU A 454 5.010 1.192 7.823 1.00 15.00 H new ATOM 0 HB2 GLU A 454 2.481 2.710 7.064 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.447 1.116 7.790 1.00 15.00 H new ATOM 0 HG2 GLU A 454 3.793 3.510 9.080 1.00 15.00 H new ATOM 0 HG3 GLU A 454 2.126 3.060 9.380 1.00 15.00 H new ATOM 368 N SER A 455 4.530 -0.425 6.000 1.00 15.00 N ATOM 369 CA SER A 455 4.244 -1.372 4.947 1.00 15.00 C ATOM 370 C SER A 455 2.866 -1.987 5.180 1.00 15.00 C ATOM 371 O SER A 455 2.654 -2.727 6.141 1.00 15.00 O ATOM 372 CB SER A 455 5.335 -2.445 4.872 1.00 15.00 C ATOM 373 OG SER A 455 5.552 -3.052 6.135 1.00 15.00 O ATOM 0 H SER A 455 5.002 -0.819 6.814 1.00 15.00 H new ATOM 0 HA SER A 455 4.235 -0.856 3.987 1.00 15.00 H new ATOM 0 HB2 SER A 455 5.050 -3.206 4.145 1.00 15.00 H new ATOM 0 HB3 SER A 455 6.264 -1.998 4.517 1.00 15.00 H new ATOM 0 HG SER A 455 4.690 -3.209 6.575 1.00 15.00 H new ATOM 379 N THR A 456 1.934 -1.658 4.305 1.00 15.00 N ATOM 380 CA THR A 456 0.548 -2.060 4.458 1.00 15.00 C ATOM 381 C THR A 456 0.150 -2.994 3.329 1.00 15.00 C ATOM 382 O THR A 456 0.126 -2.612 2.166 1.00 15.00 O ATOM 383 CB THR A 456 -0.397 -0.837 4.478 1.00 15.00 C ATOM 384 OG1 THR A 456 0.037 0.141 3.527 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.457 -0.201 5.860 1.00 15.00 C ATOM 0 H THR A 456 2.116 -1.104 3.468 1.00 15.00 H new ATOM 0 HA THR A 456 0.455 -2.577 5.413 1.00 15.00 H new ATOM 0 HB THR A 456 -1.394 -1.190 4.215 1.00 15.00 H new ATOM 0 HG1 THR A 456 0.669 -0.270 2.901 1.00 15.00 H new ATOM 0 HG21 THR A 456 -1.130 0.656 5.837 1.00 15.00 H new ATOM 0 HG22 THR A 456 -0.823 -0.932 6.581 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.540 0.129 6.152 1.00 15.00 H new ATOM 393 N TRP A 457 -0.127 -4.231 3.673 1.00 15.00 N ATOM 394 CA TRP A 457 -0.445 -5.237 2.680 1.00 15.00 C ATOM 395 C TRP A 457 -1.932 -5.543 2.767 1.00 15.00 C ATOM 396 O TRP A 457 -2.451 -6.502 2.191 1.00 15.00 O ATOM 397 CB TRP A 457 0.488 -6.445 2.888 1.00 15.00 C ATOM 398 CG TRP A 457 1.923 -6.009 2.706 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.581 -5.077 3.458 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.862 -6.439 1.709 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.831 -4.854 2.958 1.00 15.00 N ATOM 402 CE2 TRP A 457 4.038 -5.682 1.897 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.827 -7.373 0.669 1.00 15.00 C ATOM 404 CZ2 TRP A 457 5.155 -5.816 1.089 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.951 -7.520 -0.130 1.00 15.00 C ATOM 406 CH2 TRP A 457 5.098 -6.739 0.079 1.00 15.00 C ATOM 0 H TRP A 457 -0.139 -4.568 4.636 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.267 -4.898 1.659 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.346 -6.860 3.886 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.243 -7.234 2.177 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.169 -4.585 4.327 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.502 -4.177 3.320 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.943 -7.968 0.492 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 6.038 -5.215 1.250 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.943 -8.249 -0.927 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.952 -6.868 -0.569 1.00 15.00 H new ATOM 417 N GLU A 458 -2.598 -4.635 3.474 1.00 15.00 N ATOM 418 CA GLU A 458 -4.046 -4.559 3.558 1.00 15.00 C ATOM 419 C GLU A 458 -4.473 -3.260 2.887 1.00 15.00 C ATOM 420 O GLU A 458 -3.718 -2.287 2.911 1.00 15.00 O ATOM 421 CB GLU A 458 -4.480 -4.530 5.023 1.00 15.00 C ATOM 422 CG GLU A 458 -3.714 -5.497 5.906 1.00 15.00 C ATOM 423 CD GLU A 458 -3.972 -5.262 7.378 1.00 15.00 C ATOM 424 OE1 GLU A 458 -3.752 -4.129 7.850 1.00 15.00 O ATOM 425 OE2 GLU A 458 -4.376 -6.216 8.072 1.00 15.00 O1- ATOM 0 H GLU A 458 -2.128 -3.912 4.019 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.502 -5.422 3.073 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -4.352 -3.519 5.410 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -5.543 -4.762 5.082 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -3.994 -6.519 5.649 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -2.647 -5.399 5.707 1.00 15.00 H new ATOM 432 N LYS A 459 -5.661 -3.227 2.304 1.00 15.00 N ATOM 433 CA LYS A 459 -6.134 -2.020 1.631 1.00 15.00 C ATOM 434 C LYS A 459 -6.404 -0.891 2.633 1.00 15.00 C ATOM 435 O LYS A 459 -7.223 -1.045 3.540 1.00 15.00 O ATOM 436 CB LYS A 459 -7.393 -2.318 0.816 1.00 15.00 C ATOM 437 CG LYS A 459 -7.145 -3.254 -0.353 1.00 15.00 C ATOM 438 CD LYS A 459 -8.407 -3.478 -1.165 1.00 15.00 C ATOM 439 CE LYS A 459 -8.143 -4.364 -2.373 1.00 15.00 C ATOM 440 NZ LYS A 459 -7.194 -3.737 -3.335 1.00 15.00 N1+ ATOM 0 H LYS A 459 -6.312 -4.012 2.281 1.00 15.00 H new ATOM 0 HA LYS A 459 -5.347 -1.688 0.954 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -8.146 -2.757 1.471 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.805 -1.381 0.441 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -6.368 -2.838 -0.994 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -6.775 -4.210 0.017 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -9.169 -3.937 -0.535 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.803 -2.518 -1.496 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -7.740 -5.320 -2.039 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -9.085 -4.575 -2.880 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -6.899 -4.441 -4.041 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -7.661 -2.941 -3.814 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -6.358 -3.390 -2.822 1.00 15.00 H new ATOM 454 N PRO A 460 -5.704 0.254 2.478 1.00 15.00 N ATOM 455 CA PRO A 460 -5.881 1.427 3.342 1.00 15.00 C ATOM 456 C PRO A 460 -7.327 1.908 3.369 1.00 15.00 C ATOM 457 O PRO A 460 -7.924 2.191 2.326 1.00 15.00 O ATOM 458 CB PRO A 460 -4.980 2.493 2.708 1.00 15.00 C ATOM 459 CG PRO A 460 -3.976 1.732 1.926 1.00 15.00 C ATOM 460 CD PRO A 460 -4.678 0.488 1.449 1.00 15.00 C ATOM 0 HA PRO A 460 -5.628 1.204 4.379 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -5.553 3.164 2.068 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.502 3.110 3.469 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -3.609 2.320 1.085 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -3.111 1.481 2.540 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -5.123 0.631 0.464 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.991 -0.354 1.369 1.00 15.00 H new ATOM 468 N GLN A 461 -7.879 2.011 4.565 1.00 15.00 N ATOM 469 CA GLN A 461 -9.279 2.360 4.729 1.00 15.00 C ATOM 470 C GLN A 461 -9.481 3.870 4.776 1.00 15.00 C ATOM 471 O GLN A 461 -10.597 4.352 4.598 1.00 15.00 O ATOM 472 CB GLN A 461 -9.844 1.708 5.990 1.00 15.00 C ATOM 473 CG GLN A 461 -9.891 0.191 5.910 1.00 15.00 C ATOM 474 CD GLN A 461 -10.306 -0.461 7.215 1.00 15.00 C ATOM 475 OE1 GLN A 461 -9.927 0.149 8.327 1.00 15.00 O flip ATOM 476 NE2 GLN A 461 -10.947 -1.511 7.223 1.00 15.00 N flip ATOM 0 H GLN A 461 -7.377 1.857 5.440 1.00 15.00 H new ATOM 0 HA GLN A 461 -9.819 1.982 3.861 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -9.237 2.002 6.846 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -10.850 2.087 6.168 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -10.588 -0.104 5.126 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -8.909 -0.182 5.621 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -11.220 -1.949 6.343 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -11.206 -1.944 8.110 1.00 15.00 H new