USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 361 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 11 THR OG1 : rot -66:sc= 0.00507 USER MOD Set 1.2: A 17 THR OG1 : rot 180:sc= 0.00632 USER MOD Single : A 1 ARG N :NH3+ -173:sc= -0.373 (180deg=-0.515) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ -140:sc= -0.399 (180deg=-0.712) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 141:sc= -0.267 (180deg=-1.22) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0654) USER MOD Single : A 19 THR OG1 : rot 20:sc= 0.18 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.134 F(o=-0.94,f=-0.13) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.419 0.030 9.137 1.00 0.00 N ATOM 2 CA ARG A 1 -9.142 -0.205 8.414 1.00 0.00 C ATOM 3 C ARG A 1 -9.333 -0.084 6.905 1.00 0.00 C ATOM 4 O ARG A 1 -9.004 -1.000 6.151 1.00 0.00 O ATOM 5 CB ARG A 1 -8.629 -1.602 8.774 1.00 0.00 C ATOM 6 CG ARG A 1 -8.643 -1.890 10.266 1.00 0.00 C ATOM 7 CD ARG A 1 -9.892 -2.655 10.674 1.00 0.00 C ATOM 8 NE ARG A 1 -10.394 -2.228 11.978 1.00 0.00 N ATOM 9 CZ ARG A 1 -11.431 -2.793 12.594 1.00 0.00 C ATOM 10 NH1 ARG A 1 -12.077 -3.805 12.028 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.822 -2.344 13.778 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.238 0.059 10.161 1.00 0.00 H new ATOM 0 H2 ARG A 1 -10.829 0.936 8.832 1.00 0.00 H new ATOM 0 H3 ARG A 1 -11.085 -0.740 8.925 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.415 0.550 8.713 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.239 -2.347 8.263 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.611 -1.713 8.401 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -7.758 -2.467 10.535 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.592 -0.952 10.819 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -10.668 -2.510 9.922 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -9.671 -3.722 10.702 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.923 -1.452 12.444 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -11.780 -4.154 11.117 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -12.870 -4.234 12.504 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.329 -1.566 14.217 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.616 -2.776 14.250 1.00 0.00 H new ATOM 27 N GLN A 2 -9.866 1.054 6.471 1.00 0.00 N ATOM 28 CA GLN A 2 -10.100 1.296 5.053 1.00 0.00 C ATOM 29 C GLN A 2 -10.634 2.707 4.822 1.00 0.00 C ATOM 30 O GLN A 2 -11.846 2.925 4.796 1.00 0.00 O ATOM 31 CB GLN A 2 -11.086 0.267 4.495 1.00 0.00 C ATOM 32 CG GLN A 2 -10.905 -0.007 3.011 1.00 0.00 C ATOM 33 CD GLN A 2 -11.984 -0.911 2.450 1.00 0.00 C ATOM 34 OE1 GLN A 2 -12.935 -0.446 1.821 1.00 0.00 O ATOM 35 NE2 GLN A 2 -11.843 -2.212 2.675 1.00 0.00 N ATOM 0 H GLN A 2 -10.144 1.822 7.081 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.148 1.198 4.531 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -10.973 -0.667 5.045 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.103 0.619 4.670 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -10.909 0.938 2.468 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -9.930 -0.465 2.846 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.039 -2.554 3.201 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.539 -2.869 2.322 1.00 0.00 H new ATOM 44 N PRO A 3 -9.733 3.684 4.620 1.00 0.00 N ATOM 45 CA PRO A 3 -10.093 5.065 4.359 1.00 0.00 C ATOM 46 C PRO A 3 -10.239 5.291 2.868 1.00 0.00 C ATOM 47 O PRO A 3 -9.699 4.510 2.089 1.00 0.00 O ATOM 48 CB PRO A 3 -8.896 5.849 4.914 1.00 0.00 C ATOM 49 CG PRO A 3 -7.784 4.849 5.094 1.00 0.00 C ATOM 50 CD PRO A 3 -8.280 3.523 4.572 1.00 0.00 C ATOM 0 HA PRO A 3 -11.040 5.362 4.809 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.599 6.642 4.228 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.148 6.325 5.862 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.892 5.165 4.553 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.507 4.768 6.145 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.927 3.329 3.559 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.944 2.692 5.192 1.00 0.00 H new ATOM 58 N ARG A 4 -10.937 6.350 2.453 1.00 0.00 N ATOM 59 CA ARG A 4 -11.082 6.612 1.023 1.00 0.00 C ATOM 60 C ARG A 4 -9.708 6.496 0.368 1.00 0.00 C ATOM 61 O ARG A 4 -8.878 7.398 0.484 1.00 0.00 O ATOM 62 CB ARG A 4 -11.667 8.006 0.787 1.00 0.00 C ATOM 63 CG ARG A 4 -12.592 8.081 -0.417 1.00 0.00 C ATOM 64 CD ARG A 4 -13.972 7.532 -0.093 1.00 0.00 C ATOM 65 NE ARG A 4 -15.029 8.261 -0.791 1.00 0.00 N ATOM 66 CZ ARG A 4 -16.315 8.210 -0.450 1.00 0.00 C ATOM 67 NH1 ARG A 4 -16.707 7.467 0.578 1.00 0.00 N ATOM 68 NH2 ARG A 4 -17.211 8.904 -1.138 1.00 0.00 N ATOM 0 H ARG A 4 -11.398 7.021 3.067 1.00 0.00 H new ATOM 0 HA ARG A 4 -11.766 5.885 0.585 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -12.216 8.316 1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.851 8.716 0.653 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -12.679 9.116 -0.747 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -12.160 7.518 -1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -14.016 6.478 -0.367 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -14.142 7.589 0.982 1.00 0.00 H new ATOM 0 HE ARG A 4 -14.766 8.843 -1.586 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -16.022 6.932 1.111 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -17.693 7.432 0.835 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -16.915 9.477 -1.928 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -18.196 8.865 -0.877 1.00 0.00 H new ATOM 82 N PRO A 5 -9.439 5.365 -0.304 1.00 0.00 N ATOM 83 CA PRO A 5 -8.156 5.116 -0.944 1.00 0.00 C ATOM 84 C PRO A 5 -8.102 5.628 -2.381 1.00 0.00 C ATOM 85 O PRO A 5 -8.926 5.254 -3.216 1.00 0.00 O ATOM 86 CB PRO A 5 -8.072 3.596 -0.852 1.00 0.00 C ATOM 87 CG PRO A 5 -9.473 3.148 -1.087 1.00 0.00 C ATOM 88 CD PRO A 5 -10.358 4.218 -0.488 1.00 0.00 C ATOM 0 HA PRO A 5 -7.319 5.635 -0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.391 3.187 -1.598 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.707 3.274 0.123 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.671 3.029 -2.152 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.658 2.181 -0.618 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.187 4.470 -1.150 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.792 3.896 0.458 1.00 0.00 H new ATOM 96 N ALA A 6 -7.126 6.487 -2.662 1.00 0.00 N ATOM 97 CA ALA A 6 -6.961 7.054 -3.996 1.00 0.00 C ATOM 98 C ALA A 6 -6.226 6.081 -4.913 1.00 0.00 C ATOM 99 O ALA A 6 -6.207 4.876 -4.660 1.00 0.00 O ATOM 100 CB ALA A 6 -6.220 8.381 -3.911 1.00 0.00 C ATOM 0 H ALA A 6 -6.436 6.806 -1.982 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.948 7.232 -4.422 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.102 8.796 -4.912 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.789 9.077 -3.294 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.238 8.221 -3.466 1.00 0.00 H new ATOM 106 N LYS A 7 -5.618 6.601 -5.978 1.00 0.00 N ATOM 107 CA LYS A 7 -4.887 5.755 -6.913 1.00 0.00 C ATOM 108 C LYS A 7 -3.390 5.822 -6.643 1.00 0.00 C ATOM 109 O LYS A 7 -2.809 6.902 -6.553 1.00 0.00 O ATOM 110 CB LYS A 7 -5.178 6.174 -8.357 1.00 0.00 C ATOM 111 CG LYS A 7 -4.379 5.398 -9.405 1.00 0.00 C ATOM 112 CD LYS A 7 -2.953 5.930 -9.570 1.00 0.00 C ATOM 113 CE LYS A 7 -2.906 7.449 -9.661 1.00 0.00 C ATOM 114 NZ LYS A 7 -3.904 7.982 -10.630 1.00 0.00 N ATOM 0 H LYS A 7 -5.618 7.594 -6.212 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.221 4.727 -6.771 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.242 6.042 -8.555 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.963 7.237 -8.466 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.340 4.346 -9.121 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.896 5.451 -10.363 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.346 5.600 -8.727 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.510 5.501 -10.469 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.093 7.877 -8.676 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.906 7.763 -9.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.481 8.765 -11.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.190 7.226 -11.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.738 8.328 -10.114 1.00 0.00 H new ATOM 128 N TYR A 8 -2.780 4.651 -6.527 1.00 0.00 N ATOM 129 CA TYR A 8 -1.352 4.531 -6.275 1.00 0.00 C ATOM 130 C TYR A 8 -0.829 3.231 -6.862 1.00 0.00 C ATOM 131 O TYR A 8 -1.602 2.386 -7.306 1.00 0.00 O ATOM 132 CB TYR A 8 -1.059 4.605 -4.775 1.00 0.00 C ATOM 133 CG TYR A 8 -1.209 5.999 -4.208 1.00 0.00 C ATOM 134 CD1 TYR A 8 -0.749 7.105 -4.912 1.00 0.00 C ATOM 135 CD2 TYR A 8 -1.819 6.211 -2.979 1.00 0.00 C ATOM 136 CE1 TYR A 8 -0.892 8.381 -4.409 1.00 0.00 C ATOM 137 CE2 TYR A 8 -1.965 7.487 -2.467 1.00 0.00 C ATOM 138 CZ TYR A 8 -1.500 8.568 -3.186 1.00 0.00 C ATOM 139 OH TYR A 8 -1.646 9.840 -2.680 1.00 0.00 O ATOM 0 H TYR A 8 -3.263 3.756 -6.605 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.840 5.363 -6.758 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.732 3.930 -4.246 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.044 4.252 -4.591 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.271 6.963 -5.870 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.185 5.366 -2.414 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.530 9.229 -4.970 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.441 7.636 -1.509 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.095 9.796 -1.810 1.00 0.00 H new ATOM 149 N LYS A 9 0.483 3.074 -6.878 1.00 0.00 N ATOM 150 CA LYS A 9 1.081 1.870 -7.423 1.00 0.00 C ATOM 151 C LYS A 9 1.857 1.123 -6.344 1.00 0.00 C ATOM 152 O LYS A 9 2.730 1.682 -5.681 1.00 0.00 O ATOM 153 CB LYS A 9 1.981 2.226 -8.603 1.00 0.00 C ATOM 154 CG LYS A 9 2.732 1.039 -9.180 1.00 0.00 C ATOM 155 CD LYS A 9 2.160 0.612 -10.523 1.00 0.00 C ATOM 156 CE LYS A 9 0.703 0.194 -10.400 1.00 0.00 C ATOM 157 NZ LYS A 9 -0.224 1.280 -10.822 1.00 0.00 N ATOM 0 H LYS A 9 1.149 3.760 -6.523 1.00 0.00 H new ATOM 0 HA LYS A 9 0.291 1.210 -7.780 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.374 2.677 -9.388 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.701 2.980 -8.285 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.785 1.296 -9.298 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.684 0.203 -8.482 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.245 1.434 -11.234 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.745 -0.217 -10.922 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.527 -0.691 -11.011 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.491 -0.083 -9.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.024 0.870 -11.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.580 1.779 -9.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.283 1.951 -11.434 1.00 0.00 H new ATOM 171 N PHE A 10 1.502 -0.144 -6.167 1.00 0.00 N ATOM 172 CA PHE A 10 2.120 -0.999 -5.162 1.00 0.00 C ATOM 173 C PHE A 10 1.843 -2.464 -5.488 1.00 0.00 C ATOM 174 O PHE A 10 1.098 -2.761 -6.417 1.00 0.00 O ATOM 175 CB PHE A 10 1.574 -0.656 -3.766 1.00 0.00 C ATOM 176 CG PHE A 10 0.584 -1.661 -3.241 1.00 0.00 C ATOM 177 CD1 PHE A 10 -0.475 -2.085 -4.028 1.00 0.00 C ATOM 178 CD2 PHE A 10 0.725 -2.194 -1.973 1.00 0.00 C ATOM 179 CE1 PHE A 10 -1.374 -3.020 -3.563 1.00 0.00 C ATOM 180 CE2 PHE A 10 -0.175 -3.131 -1.498 1.00 0.00 C ATOM 181 CZ PHE A 10 -1.225 -3.544 -2.297 1.00 0.00 C ATOM 0 H PHE A 10 0.778 -0.607 -6.716 1.00 0.00 H new ATOM 0 HA PHE A 10 3.197 -0.831 -5.167 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.408 -0.581 -3.068 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.099 0.324 -3.802 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.597 -1.677 -5.020 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.546 -1.876 -1.347 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.193 -3.341 -4.189 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.058 -3.539 -0.505 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.928 -4.277 -1.929 1.00 0.00 H new ATOM 191 N THR A 11 2.424 -3.371 -4.711 1.00 0.00 N ATOM 192 CA THR A 11 2.204 -4.799 -4.921 1.00 0.00 C ATOM 193 C THR A 11 1.547 -5.444 -3.696 1.00 0.00 C ATOM 194 O THR A 11 2.162 -5.552 -2.636 1.00 0.00 O ATOM 195 CB THR A 11 3.528 -5.499 -5.230 1.00 0.00 C ATOM 196 OG1 THR A 11 4.234 -4.812 -6.248 1.00 0.00 O ATOM 197 CG2 THR A 11 3.356 -6.934 -5.679 1.00 0.00 C ATOM 0 H THR A 11 3.047 -3.146 -3.935 1.00 0.00 H new ATOM 0 HA THR A 11 1.530 -4.913 -5.770 1.00 0.00 H new ATOM 0 HB THR A 11 4.083 -5.493 -4.292 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.732 -4.865 -7.088 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.334 -7.371 -5.882 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.859 -7.504 -4.894 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.751 -6.962 -6.585 1.00 0.00 H new ATOM 205 N ASP A 12 0.297 -5.887 -3.857 1.00 0.00 N ATOM 206 CA ASP A 12 -0.444 -6.542 -2.774 1.00 0.00 C ATOM 207 C ASP A 12 0.391 -7.660 -2.157 1.00 0.00 C ATOM 208 O ASP A 12 1.485 -7.963 -2.633 1.00 0.00 O ATOM 209 CB ASP A 12 -1.756 -7.119 -3.313 1.00 0.00 C ATOM 210 CG ASP A 12 -2.885 -6.106 -3.304 1.00 0.00 C ATOM 211 OD1 ASP A 12 -3.453 -5.858 -2.219 1.00 0.00 O ATOM 212 OD2 ASP A 12 -3.203 -5.562 -4.382 1.00 0.00 O ATOM 0 H ASP A 12 -0.225 -5.804 -4.729 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.663 -5.800 -2.006 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.601 -7.476 -4.331 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.043 -7.983 -2.713 1.00 0.00 H new ATOM 217 N VAL A 13 -0.129 -8.272 -1.102 1.00 0.00 N ATOM 218 CA VAL A 13 0.575 -9.358 -0.431 1.00 0.00 C ATOM 219 C VAL A 13 0.604 -10.613 -1.293 1.00 0.00 C ATOM 220 O VAL A 13 1.437 -11.498 -1.095 1.00 0.00 O ATOM 221 CB VAL A 13 -0.072 -9.694 0.924 1.00 0.00 C ATOM 222 CG1 VAL A 13 -1.501 -10.164 0.719 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.744 -10.744 1.664 1.00 0.00 C ATOM 0 H VAL A 13 -1.033 -8.037 -0.693 1.00 0.00 H new ATOM 0 HA VAL A 13 1.596 -9.015 -0.263 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.090 -8.792 1.535 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.949 -10.399 1.685 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.077 -9.376 0.234 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.504 -11.055 0.091 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.269 -10.967 2.619 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.797 -11.653 1.064 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.751 -10.365 1.839 1.00 0.00 H new ATOM 233 N ASN A 14 -0.318 -10.687 -2.238 1.00 0.00 N ATOM 234 CA ASN A 14 -0.417 -11.835 -3.123 1.00 0.00 C ATOM 235 C ASN A 14 0.193 -11.554 -4.497 1.00 0.00 C ATOM 236 O ASN A 14 0.204 -12.427 -5.365 1.00 0.00 O ATOM 237 CB ASN A 14 -1.881 -12.220 -3.261 1.00 0.00 C ATOM 238 CG ASN A 14 -2.088 -13.722 -3.286 1.00 0.00 C ATOM 239 OD1 ASN A 14 -2.455 -14.293 -4.313 1.00 0.00 O ATOM 240 ND2 ASN A 14 -1.854 -14.369 -2.151 1.00 0.00 N ATOM 0 H ASN A 14 -1.013 -9.961 -2.412 1.00 0.00 H new ATOM 0 HA ASN A 14 0.150 -12.658 -2.689 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.445 -11.793 -2.432 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.282 -11.786 -4.177 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.977 -15.381 -2.106 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.551 -13.855 -1.324 1.00 0.00 H new ATOM 247 N GLY A 15 0.702 -10.340 -4.692 1.00 0.00 N ATOM 248 CA GLY A 15 1.305 -9.989 -5.965 1.00 0.00 C ATOM 249 C GLY A 15 0.453 -9.035 -6.784 1.00 0.00 C ATOM 250 O GLY A 15 0.919 -8.485 -7.783 1.00 0.00 O ATOM 0 H GLY A 15 0.707 -9.596 -3.994 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.279 -9.534 -5.786 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.479 -10.898 -6.541 1.00 0.00 H new ATOM 254 N GLU A 16 -0.794 -8.831 -6.367 1.00 0.00 N ATOM 255 CA GLU A 16 -1.695 -7.930 -7.079 1.00 0.00 C ATOM 256 C GLU A 16 -1.208 -6.490 -6.966 1.00 0.00 C ATOM 257 O GLU A 16 -1.285 -5.880 -5.901 1.00 0.00 O ATOM 258 CB GLU A 16 -3.115 -8.047 -6.522 1.00 0.00 C ATOM 259 CG GLU A 16 -3.566 -9.482 -6.303 1.00 0.00 C ATOM 260 CD GLU A 16 -5.057 -9.592 -6.048 1.00 0.00 C ATOM 261 OE1 GLU A 16 -5.833 -8.926 -6.765 1.00 0.00 O ATOM 262 OE2 GLU A 16 -5.448 -10.345 -5.131 1.00 0.00 O ATOM 0 H GLU A 16 -1.202 -9.275 -5.544 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.705 -8.215 -8.131 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.171 -7.509 -5.576 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.807 -7.558 -7.208 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.306 -10.078 -7.178 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.024 -9.904 -5.457 1.00 0.00 H new ATOM 269 N THR A 17 -0.694 -5.954 -8.069 1.00 0.00 N ATOM 270 CA THR A 17 -0.181 -4.589 -8.083 1.00 0.00 C ATOM 271 C THR A 17 -1.257 -3.589 -8.501 1.00 0.00 C ATOM 272 O THR A 17 -1.553 -3.444 -9.687 1.00 0.00 O ATOM 273 CB THR A 17 1.021 -4.487 -9.025 1.00 0.00 C ATOM 274 OG1 THR A 17 2.036 -5.396 -8.641 1.00 0.00 O ATOM 275 CG2 THR A 17 1.636 -3.104 -9.069 1.00 0.00 C ATOM 0 H THR A 17 -0.622 -6.442 -8.962 1.00 0.00 H new ATOM 0 HA THR A 17 0.132 -4.341 -7.069 1.00 0.00 H new ATOM 0 HB THR A 17 0.631 -4.723 -10.015 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.795 -5.317 -9.256 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.482 -3.104 -9.756 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.891 -2.385 -9.411 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.978 -2.826 -8.072 1.00 0.00 H new ATOM 283 N LYS A 18 -1.837 -2.899 -7.521 1.00 0.00 N ATOM 284 CA LYS A 18 -2.877 -1.913 -7.797 1.00 0.00 C ATOM 285 C LYS A 18 -2.746 -0.689 -6.890 1.00 0.00 C ATOM 286 O LYS A 18 -1.677 -0.415 -6.348 1.00 0.00 O ATOM 287 CB LYS A 18 -4.260 -2.542 -7.632 1.00 0.00 C ATOM 288 CG LYS A 18 -5.172 -2.288 -8.822 1.00 0.00 C ATOM 289 CD LYS A 18 -4.638 -2.945 -10.088 1.00 0.00 C ATOM 290 CE LYS A 18 -4.289 -4.410 -9.863 1.00 0.00 C ATOM 291 NZ LYS A 18 -5.450 -5.183 -9.341 1.00 0.00 N ATOM 0 H LYS A 18 -1.605 -3.004 -6.533 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.753 -1.581 -8.828 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.150 -3.617 -7.488 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.728 -2.146 -6.731 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.169 -2.671 -8.605 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.271 -1.214 -8.983 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.383 -2.867 -10.880 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.752 -2.409 -10.429 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.951 -4.851 -10.801 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.459 -4.482 -9.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.215 -6.196 -9.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.671 -4.867 -8.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.275 -5.026 -9.954 1.00 0.00 H new ATOM 305 N THR A 19 -3.848 0.043 -6.731 1.00 0.00 N ATOM 306 CA THR A 19 -3.868 1.233 -5.891 1.00 0.00 C ATOM 307 C THR A 19 -3.959 0.851 -4.444 1.00 0.00 C ATOM 308 O THR A 19 -4.830 0.081 -4.039 1.00 0.00 O ATOM 309 CB THR A 19 -5.015 2.124 -6.297 1.00 0.00 C ATOM 310 OG1 THR A 19 -6.265 1.512 -6.026 1.00 0.00 O ATOM 311 CG2 THR A 19 -4.938 2.417 -7.759 1.00 0.00 C ATOM 0 H THR A 19 -4.740 -0.171 -7.176 1.00 0.00 H new ATOM 0 HA THR A 19 -2.939 1.786 -6.028 1.00 0.00 H new ATOM 0 HB THR A 19 -4.938 3.045 -5.719 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.143 0.798 -5.366 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.770 3.061 -8.045 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.997 2.920 -7.980 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.992 1.484 -8.320 1.00 0.00 H new ATOM 319 N TRP A 20 -3.007 1.337 -3.679 1.00 0.00 N ATOM 320 CA TRP A 20 -2.937 0.980 -2.292 1.00 0.00 C ATOM 321 C TRP A 20 -2.300 2.068 -1.435 1.00 0.00 C ATOM 322 O TRP A 20 -1.244 2.604 -1.770 1.00 0.00 O ATOM 323 CB TRP A 20 -2.137 -0.300 -2.249 1.00 0.00 C ATOM 324 CG TRP A 20 -2.407 -1.174 -1.064 1.00 0.00 C ATOM 325 CD1 TRP A 20 -3.393 -2.109 -0.934 1.00 0.00 C ATOM 326 CD2 TRP A 20 -1.663 -1.206 0.153 1.00 0.00 C ATOM 327 NE1 TRP A 20 -3.302 -2.721 0.292 1.00 0.00 N ATOM 328 CE2 TRP A 20 -2.251 -2.178 0.981 1.00 0.00 C ATOM 329 CE3 TRP A 20 -0.556 -0.504 0.620 1.00 0.00 C ATOM 330 CZ2 TRP A 20 -1.766 -2.464 2.254 1.00 0.00 C ATOM 331 CZ3 TRP A 20 -0.073 -0.787 1.884 1.00 0.00 C ATOM 332 CH2 TRP A 20 -0.679 -1.759 2.689 1.00 0.00 C ATOM 0 H TRP A 20 -2.278 1.976 -3.997 1.00 0.00 H new ATOM 0 HA TRP A 20 -3.935 0.852 -1.874 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -2.341 -0.869 -3.156 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -1.076 -0.049 -2.262 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -4.136 -2.334 -1.685 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.917 -3.460 0.634 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.083 0.248 0.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -2.231 -3.215 2.875 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.786 -0.249 2.257 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -0.280 -1.956 3.673 1.00 0.00 H new ATOM 343 N THR A 21 -2.946 2.366 -0.316 1.00 0.00 N ATOM 344 CA THR A 21 -2.454 3.362 0.628 1.00 0.00 C ATOM 345 C THR A 21 -2.493 2.780 2.036 1.00 0.00 C ATOM 346 O THR A 21 -1.539 2.887 2.805 1.00 0.00 O ATOM 347 CB THR A 21 -3.298 4.637 0.555 1.00 0.00 C ATOM 348 OG1 THR A 21 -2.771 5.636 1.411 1.00 0.00 O ATOM 349 CG2 THR A 21 -4.746 4.422 0.939 1.00 0.00 C ATOM 0 H THR A 21 -3.823 1.926 -0.037 1.00 0.00 H new ATOM 0 HA THR A 21 -1.427 3.623 0.371 1.00 0.00 H new ATOM 0 HB THR A 21 -3.259 4.948 -0.489 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.323 6.444 1.350 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.286 5.366 0.865 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.196 3.693 0.266 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.800 4.052 1.963 1.00 0.00 H new ATOM 357 N GLY A 22 -3.617 2.147 2.344 1.00 0.00 N ATOM 358 CA GLY A 22 -3.820 1.513 3.629 1.00 0.00 C ATOM 359 C GLY A 22 -5.011 0.576 3.569 1.00 0.00 C ATOM 360 O GLY A 22 -6.147 0.999 3.785 1.00 0.00 O ATOM 0 H GLY A 22 -4.409 2.062 1.708 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.926 0.959 3.914 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.983 2.271 4.395 1.00 0.00 H new ATOM 364 N GLN A 23 -4.765 -0.694 3.254 1.00 0.00 N ATOM 365 CA GLN A 23 -5.826 -1.668 3.145 1.00 0.00 C ATOM 366 C GLN A 23 -5.709 -2.670 4.280 1.00 0.00 C ATOM 367 O GLN A 23 -5.295 -2.320 5.386 1.00 0.00 O ATOM 368 CB GLN A 23 -5.741 -2.372 1.782 1.00 0.00 C ATOM 369 CG GLN A 23 -7.098 -2.724 1.194 1.00 0.00 C ATOM 370 CD GLN A 23 -7.172 -2.465 -0.298 1.00 0.00 C ATOM 371 OE1 GLN A 23 -7.495 -1.359 -0.732 1.00 0.00 O ATOM 372 NE2 GLN A 23 -6.873 -3.486 -1.092 1.00 0.00 N ATOM 0 H GLN A 23 -3.833 -1.065 3.071 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.794 -1.172 3.217 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.207 -1.729 1.083 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.153 -3.284 1.889 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.312 -3.775 1.388 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.870 -2.143 1.699 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.610 -4.385 -0.689 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.906 -3.371 -2.105 1.00 0.00 H new ATOM 381 N GLY A 24 -6.061 -3.911 4.007 1.00 0.00 N ATOM 382 CA GLY A 24 -5.972 -4.929 5.016 1.00 0.00 C ATOM 383 C GLY A 24 -4.703 -5.740 4.893 1.00 0.00 C ATOM 384 O GLY A 24 -3.894 -5.785 5.820 1.00 0.00 O ATOM 0 H GLY A 24 -6.407 -4.229 3.102 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.012 -4.466 6.002 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.834 -5.591 4.939 1.00 0.00 H new ATOM 388 N ARG A 25 -4.519 -6.374 3.741 1.00 0.00 N ATOM 389 CA ARG A 25 -3.329 -7.174 3.501 1.00 0.00 C ATOM 390 C ARG A 25 -2.104 -6.277 3.422 1.00 0.00 C ATOM 391 O ARG A 25 -2.041 -5.367 2.597 1.00 0.00 O ATOM 392 CB ARG A 25 -3.473 -7.994 2.213 1.00 0.00 C ATOM 393 CG ARG A 25 -3.106 -7.238 0.940 1.00 0.00 C ATOM 394 CD ARG A 25 -3.875 -7.750 -0.276 1.00 0.00 C ATOM 395 NE ARG A 25 -4.406 -9.102 -0.087 1.00 0.00 N ATOM 396 CZ ARG A 25 -5.446 -9.591 -0.759 1.00 0.00 C ATOM 397 NH1 ARG A 25 -6.067 -8.850 -1.670 1.00 0.00 N ATOM 398 NH2 ARG A 25 -5.865 -10.827 -0.523 1.00 0.00 N ATOM 0 H ARG A 25 -5.177 -6.349 2.962 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.207 -7.867 4.333 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.843 -8.880 2.289 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.503 -8.341 2.131 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.312 -6.176 1.078 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.036 -7.334 0.758 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.698 -7.069 -0.492 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.217 -7.742 -1.145 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.952 -9.704 0.600 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.748 -7.900 -1.858 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.863 -9.231 -2.181 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.390 -11.402 0.173 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.662 -11.202 -1.037 1.00 0.00 H new ATOM 412 N THR A 26 -1.130 -6.533 4.279 1.00 0.00 N ATOM 413 CA THR A 26 0.084 -5.739 4.288 1.00 0.00 C ATOM 414 C THR A 26 1.229 -6.518 3.661 1.00 0.00 C ATOM 415 O THR A 26 2.005 -7.166 4.364 1.00 0.00 O ATOM 416 CB THR A 26 0.445 -5.322 5.712 1.00 0.00 C ATOM 417 OG1 THR A 26 -0.634 -5.562 6.598 1.00 0.00 O ATOM 418 CG2 THR A 26 0.814 -3.858 5.821 1.00 0.00 C ATOM 0 H THR A 26 -1.157 -7.280 4.973 1.00 0.00 H new ATOM 0 HA THR A 26 -0.091 -4.838 3.700 1.00 0.00 H new ATOM 0 HB THR A 26 1.312 -5.925 5.982 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.380 -5.289 7.504 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.061 -3.621 6.856 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.676 -3.652 5.186 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.028 -3.246 5.499 1.00 0.00 H new ATOM 426 N PRO A 27 1.352 -6.470 2.322 1.00 0.00 N ATOM 427 CA PRO A 27 2.407 -7.175 1.601 1.00 0.00 C ATOM 428 C PRO A 27 3.749 -7.071 2.322 1.00 0.00 C ATOM 429 O PRO A 27 4.077 -6.034 2.894 1.00 0.00 O ATOM 430 CB PRO A 27 2.451 -6.466 0.235 1.00 0.00 C ATOM 431 CG PRO A 27 1.430 -5.371 0.299 1.00 0.00 C ATOM 432 CD PRO A 27 0.481 -5.736 1.399 1.00 0.00 C ATOM 0 HA PRO A 27 2.212 -8.244 1.518 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.444 -6.061 0.038 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.225 -7.162 -0.572 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.904 -4.410 0.499 1.00 0.00 H new ATOM 0 HG3 PRO A 27 0.904 -5.275 -0.651 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.041 -4.855 1.867 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.343 -6.352 1.039 1.00 0.00 H new ATOM 440 N LYS A 28 4.503 -8.166 2.320 1.00 0.00 N ATOM 441 CA LYS A 28 5.794 -8.220 3.004 1.00 0.00 C ATOM 442 C LYS A 28 6.641 -6.970 2.753 1.00 0.00 C ATOM 443 O LYS A 28 7.147 -6.364 3.698 1.00 0.00 O ATOM 444 CB LYS A 28 6.558 -9.478 2.584 1.00 0.00 C ATOM 445 CG LYS A 28 6.192 -10.707 3.403 1.00 0.00 C ATOM 446 CD LYS A 28 4.683 -10.894 3.493 1.00 0.00 C ATOM 447 CE LYS A 28 4.325 -12.225 4.134 1.00 0.00 C ATOM 448 NZ LYS A 28 2.862 -12.346 4.383 1.00 0.00 N ATOM 0 H LYS A 28 4.242 -9.033 1.850 1.00 0.00 H new ATOM 0 HA LYS A 28 5.594 -8.257 4.075 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.361 -9.680 1.531 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.628 -9.293 2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.642 -11.592 2.953 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.608 -10.613 4.406 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.248 -10.080 4.074 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.248 -10.841 2.495 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.652 -13.039 3.487 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.863 -12.331 5.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.659 -13.267 4.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.554 -11.584 5.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.349 -12.271 3.481 1.00 0.00 H new ATOM 462 N PRO A 29 6.810 -6.557 1.486 1.00 0.00 N ATOM 463 CA PRO A 29 7.601 -5.367 1.153 1.00 0.00 C ATOM 464 C PRO A 29 7.022 -4.104 1.784 1.00 0.00 C ATOM 465 O PRO A 29 7.710 -3.382 2.508 1.00 0.00 O ATOM 466 CB PRO A 29 7.520 -5.284 -0.376 1.00 0.00 C ATOM 467 CG PRO A 29 7.095 -6.643 -0.821 1.00 0.00 C ATOM 468 CD PRO A 29 6.249 -7.200 0.287 1.00 0.00 C ATOM 0 HA PRO A 29 8.622 -5.441 1.528 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.804 -4.525 -0.692 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.484 -5.012 -0.807 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.531 -6.589 -1.752 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.960 -7.280 -1.008 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.195 -6.955 0.153 1.00 0.00 H new ATOM 0 HD3 PRO A 29 6.319 -8.286 0.341 1.00 0.00 H new ATOM 476 N ILE A 30 5.750 -3.849 1.504 1.00 0.00 N ATOM 477 CA ILE A 30 5.065 -2.680 2.038 1.00 0.00 C ATOM 478 C ILE A 30 4.982 -2.736 3.560 1.00 0.00 C ATOM 479 O ILE A 30 5.003 -1.705 4.230 1.00 0.00 O ATOM 480 CB ILE A 30 3.644 -2.557 1.460 1.00 0.00 C ATOM 481 CG1 ILE A 30 3.696 -2.554 -0.074 1.00 0.00 C ATOM 482 CG2 ILE A 30 2.958 -1.306 1.992 1.00 0.00 C ATOM 483 CD1 ILE A 30 3.847 -1.175 -0.687 1.00 0.00 C ATOM 0 H ILE A 30 5.170 -4.439 0.907 1.00 0.00 H new ATOM 0 HA ILE A 30 5.648 -1.807 1.744 1.00 0.00 H new ATOM 0 HB ILE A 30 3.057 -3.419 1.778 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.529 -3.177 -0.400 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.785 -3.013 -0.458 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.954 -1.235 1.573 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.894 -1.360 3.079 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.534 -0.426 1.706 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.876 -1.261 -1.773 1.00 0.00 H new ATOM 0 HD12 ILE A 30 3.002 -0.552 -0.394 1.00 0.00 H new ATOM 0 HD13 ILE A 30 4.772 -0.720 -0.335 1.00 0.00 H new ATOM 495 N ALA A 31 4.884 -3.947 4.100 1.00 0.00 N ATOM 496 CA ALA A 31 4.795 -4.133 5.544 1.00 0.00 C ATOM 497 C ALA A 31 5.975 -3.474 6.247 1.00 0.00 C ATOM 498 O ALA A 31 5.813 -2.831 7.283 1.00 0.00 O ATOM 499 CB ALA A 31 4.735 -5.615 5.882 1.00 0.00 C ATOM 0 H ALA A 31 4.864 -4.812 3.561 1.00 0.00 H new ATOM 0 HA ALA A 31 3.880 -3.657 5.896 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.669 -5.739 6.963 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.859 -6.060 5.411 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.635 -6.109 5.514 1.00 0.00 H new ATOM 505 N GLN A 32 7.160 -3.632 5.669 1.00 0.00 N ATOM 506 CA GLN A 32 8.368 -3.045 6.232 1.00 0.00 C ATOM 507 C GLN A 32 8.292 -1.521 6.180 1.00 0.00 C ATOM 508 O GLN A 32 8.611 -0.839 7.155 1.00 0.00 O ATOM 509 CB GLN A 32 9.599 -3.549 5.468 1.00 0.00 C ATOM 510 CG GLN A 32 10.888 -2.809 5.801 1.00 0.00 C ATOM 511 CD GLN A 32 11.560 -2.231 4.570 1.00 0.00 C ATOM 512 OE1 GLN A 32 10.766 -1.637 3.685 1.00 0.00 O flip ATOM 513 NE2 GLN A 32 12.778 -2.316 4.416 1.00 0.00 N flip ATOM 0 H GLN A 32 7.309 -4.162 4.810 1.00 0.00 H new ATOM 0 HA GLN A 32 8.455 -3.348 7.275 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.736 -4.609 5.682 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.409 -3.462 4.398 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.670 -2.005 6.504 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.576 -3.491 6.300 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.350 -2.781 5.121 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.216 -1.922 3.583 1.00 0.00 H new ATOM 522 N ALA A 33 7.865 -0.995 5.037 1.00 0.00 N ATOM 523 CA ALA A 33 7.746 0.448 4.859 1.00 0.00 C ATOM 524 C ALA A 33 6.629 1.021 5.726 1.00 0.00 C ATOM 525 O ALA A 33 6.785 2.077 6.338 1.00 0.00 O ATOM 526 CB ALA A 33 7.503 0.780 3.395 1.00 0.00 C ATOM 0 H ALA A 33 7.596 -1.545 4.221 1.00 0.00 H new ATOM 0 HA ALA A 33 8.684 0.905 5.174 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.416 1.860 3.276 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.337 0.415 2.796 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.581 0.303 3.062 1.00 0.00 H new ATOM 532 N LEU A 34 5.502 0.318 5.771 1.00 0.00 N ATOM 533 CA LEU A 34 4.356 0.757 6.560 1.00 0.00 C ATOM 534 C LEU A 34 4.615 0.564 8.051 1.00 0.00 C ATOM 535 O LEU A 34 4.269 1.419 8.867 1.00 0.00 O ATOM 536 CB LEU A 34 3.100 -0.011 6.143 1.00 0.00 C ATOM 537 CG LEU A 34 2.184 0.729 5.168 1.00 0.00 C ATOM 538 CD1 LEU A 34 0.962 -0.115 4.841 1.00 0.00 C ATOM 539 CD2 LEU A 34 1.769 2.075 5.744 1.00 0.00 C ATOM 0 H LEU A 34 5.358 -0.559 5.270 1.00 0.00 H new ATOM 0 HA LEU A 34 4.202 1.820 6.372 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.403 -0.954 5.688 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.529 -0.258 7.038 1.00 0.00 H new ATOM 0 HG LEU A 34 2.734 0.907 4.244 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.321 0.427 4.146 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.279 -1.053 4.386 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.409 -0.324 5.757 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.117 2.588 5.037 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.236 1.921 6.682 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.656 2.682 5.926 1.00 0.00 H new ATOM 551 N ALA A 35 5.226 -0.563 8.400 1.00 0.00 N ATOM 552 CA ALA A 35 5.530 -0.867 9.793 1.00 0.00 C ATOM 553 C ALA A 35 6.474 0.172 10.389 1.00 0.00 C ATOM 554 O ALA A 35 6.512 0.364 11.605 1.00 0.00 O ATOM 555 CB ALA A 35 6.134 -2.258 9.912 1.00 0.00 C ATOM 0 H ALA A 35 5.520 -1.281 7.738 1.00 0.00 H new ATOM 0 HA ALA A 35 4.597 -0.839 10.355 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.355 -2.470 10.958 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.426 -2.996 9.534 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.054 -2.306 9.329 1.00 0.00 H new ATOM 561 N GLU A 36 7.233 0.843 9.528 1.00 0.00 N ATOM 562 CA GLU A 36 8.172 1.865 9.976 1.00 0.00 C ATOM 563 C GLU A 36 7.441 3.143 10.384 1.00 0.00 C ATOM 564 O GLU A 36 8.007 4.002 11.060 1.00 0.00 O ATOM 565 CB GLU A 36 9.185 2.174 8.872 1.00 0.00 C ATOM 566 CG GLU A 36 10.160 1.038 8.605 1.00 0.00 C ATOM 567 CD GLU A 36 11.478 1.220 9.331 1.00 0.00 C ATOM 568 OE1 GLU A 36 11.504 1.955 10.340 1.00 0.00 O ATOM 569 OE2 GLU A 36 12.485 0.627 8.889 1.00 0.00 O ATOM 0 H GLU A 36 7.216 0.698 8.519 1.00 0.00 H new ATOM 0 HA GLU A 36 8.699 1.478 10.848 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.648 2.405 7.952 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.747 3.067 9.146 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.707 0.095 8.912 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.346 0.968 7.533 1.00 0.00 H new ATOM 576 N GLY A 37 6.180 3.263 9.972 1.00 0.00 N ATOM 577 CA GLY A 37 5.400 4.440 10.309 1.00 0.00 C ATOM 578 C GLY A 37 5.121 5.327 9.108 1.00 0.00 C ATOM 579 O GLY A 37 4.363 6.291 9.208 1.00 0.00 O ATOM 0 H GLY A 37 5.687 2.567 9.412 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.454 4.128 10.752 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.931 5.018 11.065 1.00 0.00 H new ATOM 583 N LYS A 38 5.734 5.005 7.972 1.00 0.00 N ATOM 584 CA LYS A 38 5.544 5.787 6.756 1.00 0.00 C ATOM 585 C LYS A 38 4.378 5.247 5.933 1.00 0.00 C ATOM 586 O LYS A 38 4.097 4.049 5.946 1.00 0.00 O ATOM 587 CB LYS A 38 6.822 5.779 5.916 1.00 0.00 C ATOM 588 CG LYS A 38 8.073 6.118 6.710 1.00 0.00 C ATOM 589 CD LYS A 38 9.281 5.347 6.203 1.00 0.00 C ATOM 590 CE LYS A 38 10.098 6.174 5.224 1.00 0.00 C ATOM 591 NZ LYS A 38 11.267 6.820 5.883 1.00 0.00 N ATOM 0 H LYS A 38 6.365 4.210 7.869 1.00 0.00 H new ATOM 0 HA LYS A 38 5.313 6.812 7.047 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.944 4.795 5.464 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.715 6.493 5.100 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.269 7.188 6.643 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.910 5.889 7.763 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.908 5.055 7.046 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.951 4.428 5.718 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.446 5.536 4.412 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.464 6.940 4.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.798 7.375 5.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.934 7.449 6.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.886 6.088 6.287 1.00 0.00 H new ATOM 605 N SER A 39 3.707 6.141 5.214 1.00 0.00 N ATOM 606 CA SER A 39 2.574 5.761 4.378 1.00 0.00 C ATOM 607 C SER A 39 3.039 5.419 2.966 1.00 0.00 C ATOM 608 O SER A 39 4.223 5.529 2.646 1.00 0.00 O ATOM 609 CB SER A 39 1.549 6.896 4.327 1.00 0.00 C ATOM 610 OG SER A 39 0.231 6.387 4.224 1.00 0.00 O ATOM 0 H SER A 39 3.929 7.136 5.194 1.00 0.00 H new ATOM 0 HA SER A 39 2.107 4.879 4.815 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.636 7.510 5.223 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.760 7.543 3.476 1.00 0.00 H new ATOM 0 HG SER A 39 -0.406 7.131 4.195 1.00 0.00 H new ATOM 616 N LEU A 40 2.099 5.001 2.129 1.00 0.00 N ATOM 617 CA LEU A 40 2.402 4.637 0.748 1.00 0.00 C ATOM 618 C LEU A 40 2.877 5.836 -0.063 1.00 0.00 C ATOM 619 O LEU A 40 3.412 5.683 -1.162 1.00 0.00 O ATOM 620 CB LEU A 40 1.172 4.025 0.093 1.00 0.00 C ATOM 621 CG LEU A 40 1.063 2.515 0.251 1.00 0.00 C ATOM 622 CD1 LEU A 40 2.301 1.835 -0.313 1.00 0.00 C ATOM 623 CD2 LEU A 40 0.862 2.145 1.715 1.00 0.00 C ATOM 0 H LEU A 40 1.116 4.905 2.382 1.00 0.00 H new ATOM 0 HA LEU A 40 3.212 3.907 0.767 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.281 4.488 0.517 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.182 4.267 -0.970 1.00 0.00 H new ATOM 0 HG LEU A 40 0.195 2.167 -0.309 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.210 0.755 -0.193 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.398 2.076 -1.372 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.184 2.186 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.786 1.062 1.809 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.710 2.502 2.300 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.054 2.606 2.084 1.00 0.00 H new ATOM 635 N ASP A 41 2.676 7.027 0.481 1.00 0.00 N ATOM 636 CA ASP A 41 3.079 8.256 -0.194 1.00 0.00 C ATOM 637 C ASP A 41 4.541 8.187 -0.630 1.00 0.00 C ATOM 638 O ASP A 41 4.949 8.864 -1.573 1.00 0.00 O ATOM 639 CB ASP A 41 2.865 9.460 0.725 1.00 0.00 C ATOM 640 CG ASP A 41 1.400 9.701 1.031 1.00 0.00 C ATOM 641 OD1 ASP A 41 0.670 10.151 0.123 1.00 0.00 O ATOM 642 OD2 ASP A 41 0.982 9.440 2.179 1.00 0.00 O ATOM 0 H ASP A 41 2.236 7.171 1.390 1.00 0.00 H new ATOM 0 HA ASP A 41 2.460 8.371 -1.084 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.407 9.303 1.658 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.287 10.350 0.258 1.00 0.00 H new ATOM 647 N ASP A 42 5.324 7.359 0.056 1.00 0.00 N ATOM 648 CA ASP A 42 6.734 7.197 -0.273 1.00 0.00 C ATOM 649 C ASP A 42 6.895 6.429 -1.581 1.00 0.00 C ATOM 650 O ASP A 42 7.800 6.706 -2.368 1.00 0.00 O ATOM 651 CB ASP A 42 7.463 6.467 0.857 1.00 0.00 C ATOM 652 CG ASP A 42 8.017 7.420 1.898 1.00 0.00 C ATOM 653 OD1 ASP A 42 8.500 8.505 1.512 1.00 0.00 O ATOM 654 OD2 ASP A 42 7.966 7.081 3.099 1.00 0.00 O ATOM 0 H ASP A 42 5.005 6.792 0.841 1.00 0.00 H new ATOM 0 HA ASP A 42 7.173 8.187 -0.395 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.777 5.768 1.336 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.278 5.877 0.438 1.00 0.00 H new ATOM 659 N PHE A 43 6.008 5.463 -1.807 1.00 0.00 N ATOM 660 CA PHE A 43 6.049 4.655 -3.023 1.00 0.00 C ATOM 661 C PHE A 43 4.855 4.959 -3.924 1.00 0.00 C ATOM 662 O PHE A 43 4.469 4.136 -4.754 1.00 0.00 O ATOM 663 CB PHE A 43 6.068 3.164 -2.675 1.00 0.00 C ATOM 664 CG PHE A 43 7.087 2.796 -1.631 1.00 0.00 C ATOM 665 CD1 PHE A 43 8.296 3.471 -1.550 1.00 0.00 C ATOM 666 CD2 PHE A 43 6.835 1.771 -0.733 1.00 0.00 C ATOM 667 CE1 PHE A 43 9.232 3.131 -0.592 1.00 0.00 C ATOM 668 CE2 PHE A 43 7.768 1.427 0.226 1.00 0.00 C ATOM 669 CZ PHE A 43 8.968 2.107 0.297 1.00 0.00 C ATOM 0 H PHE A 43 5.253 5.221 -1.165 1.00 0.00 H new ATOM 0 HA PHE A 43 6.963 4.908 -3.561 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.079 2.870 -2.323 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.267 2.592 -3.581 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.508 4.271 -2.243 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.899 1.235 -0.783 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.169 3.665 -0.538 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.559 0.626 0.920 1.00 0.00 H new ATOM 0 HZ PHE A 43 9.698 1.839 1.046 1.00 0.00 H new ATOM 679 N LEU A 44 4.271 6.143 -3.757 1.00 0.00 N ATOM 680 CA LEU A 44 3.121 6.544 -4.560 1.00 0.00 C ATOM 681 C LEU A 44 3.498 6.670 -6.033 1.00 0.00 C ATOM 682 O LEU A 44 4.446 7.373 -6.384 1.00 0.00 O ATOM 683 CB LEU A 44 2.547 7.868 -4.047 1.00 0.00 C ATOM 684 CG LEU A 44 3.365 9.115 -4.396 1.00 0.00 C ATOM 685 CD1 LEU A 44 3.001 9.624 -5.784 1.00 0.00 C ATOM 686 CD2 LEU A 44 3.147 10.200 -3.353 1.00 0.00 C ATOM 0 H LEU A 44 4.574 6.839 -3.075 1.00 0.00 H new ATOM 0 HA LEU A 44 2.360 5.769 -4.468 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.541 7.989 -4.449 1.00 0.00 H new ATOM 0 HB3 LEU A 44 2.452 7.808 -2.963 1.00 0.00 H new ATOM 0 HG LEU A 44 4.421 8.846 -4.398 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.593 10.510 -6.013 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.208 8.849 -6.522 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.941 9.878 -5.812 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.735 11.080 -3.615 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.091 10.466 -3.320 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.459 9.833 -2.375 1.00 0.00 H new ATOM 698 N ILE A 45 2.747 5.984 -6.890 1.00 0.00 N ATOM 699 CA ILE A 45 2.993 6.015 -8.329 1.00 0.00 C ATOM 700 C ILE A 45 4.473 5.825 -8.648 1.00 0.00 C ATOM 701 O ILE A 45 5.200 6.839 -8.706 1.00 0.00 O ATOM 702 CB ILE A 45 2.510 7.339 -8.953 1.00 0.00 C ATOM 703 CG1 ILE A 45 1.095 7.669 -8.473 1.00 0.00 C ATOM 704 CG2 ILE A 45 2.555 7.256 -10.471 1.00 0.00 C ATOM 705 CD1 ILE A 45 0.089 6.571 -8.746 1.00 0.00 C ATOM 706 OXT ILE A 45 4.893 4.663 -8.836 1.00 0.00 O ATOM 0 H ILE A 45 1.960 5.398 -6.612 1.00 0.00 H new ATOM 0 HA ILE A 45 2.427 5.189 -8.760 1.00 0.00 H new ATOM 0 HB ILE A 45 3.177 8.139 -8.632 1.00 0.00 H new ATOM 0 HG12 ILE A 45 1.121 7.868 -7.402 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.760 8.585 -8.959 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.211 8.198 -10.897 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.578 7.063 -10.795 1.00 0.00 H new ATOM 0 HG23 ILE A 45 1.908 6.447 -10.810 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.891 6.876 -8.378 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.033 6.387 -9.819 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.400 5.658 -8.237 1.00 0.00 H new TER 718 ILE A 45