USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 288 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 20 TYR OH : rot 150:sc= 0.995 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -149:sc= 0.103 (180deg=-1.48) USER MOD Set 2.1: A 9 THR OG1 : rot 70:sc= 0.133! USER MOD Set 2.2: A 23 ASN :FLIP amide:sc=-0.00529 F(o=-1.2,f=0.13) USER MOD Set 3.1: A 22 ASN : amide:sc= -1.18 K(o=-2.8,f=-11!) USER MOD Set 3.2: A 25 THR OG1 : rot 180:sc= -1.61 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0195) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0388 USER MOD Single : A 17 LYS NZ :NH3+ -162:sc=-0.00552 (180deg=-0.103) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0119 USER MOD Single : A 21 TYR OH : rot -90:sc= -2.46! USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.383 -1.036 -15.251 1.00 0.00 N ATOM 2 CA GLY A 1 -6.618 -0.973 -13.780 1.00 0.00 C ATOM 3 C GLY A 1 -7.000 -2.344 -13.240 1.00 0.00 C ATOM 4 O GLY A 1 -6.136 -3.173 -12.955 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.124 -0.092 -15.602 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.611 -1.704 -15.451 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.250 -1.356 -15.728 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.719 -0.616 -13.278 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.411 -0.257 -13.563 1.00 0.00 H new ATOM 10 N ALA A 2 -8.301 -2.579 -13.100 1.00 0.00 N ATOM 11 CA ALA A 2 -8.799 -3.853 -12.592 1.00 0.00 C ATOM 12 C ALA A 2 -8.309 -4.086 -11.169 1.00 0.00 C ATOM 13 O ALA A 2 -7.105 -4.119 -10.915 1.00 0.00 O ATOM 14 CB ALA A 2 -8.333 -4.992 -13.494 1.00 0.00 C ATOM 0 H ALA A 2 -9.030 -1.904 -13.331 1.00 0.00 H new ATOM 0 HA ALA A 2 -9.889 -3.823 -12.586 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -8.709 -5.939 -13.108 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -8.713 -4.835 -14.504 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -7.243 -5.016 -13.516 1.00 0.00 H new ATOM 20 N THR A 3 -9.248 -4.245 -10.242 1.00 0.00 N ATOM 21 CA THR A 3 -8.909 -4.473 -8.840 1.00 0.00 C ATOM 22 C THR A 3 -9.989 -5.302 -8.157 1.00 0.00 C ATOM 23 O THR A 3 -10.800 -4.775 -7.396 1.00 0.00 O ATOM 24 CB THR A 3 -8.748 -3.137 -8.119 1.00 0.00 C ATOM 25 OG1 THR A 3 -9.356 -2.102 -8.876 1.00 0.00 O ATOM 26 CG2 THR A 3 -7.273 -2.821 -7.889 1.00 0.00 C ATOM 0 H THR A 3 -10.249 -4.220 -10.435 1.00 0.00 H new ATOM 0 HA THR A 3 -7.968 -5.021 -8.796 1.00 0.00 H new ATOM 0 HB THR A 3 -9.239 -3.207 -7.148 1.00 0.00 H new ATOM 0 HG1 THR A 3 -9.250 -1.248 -8.407 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.182 -1.865 -7.374 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.823 -3.605 -7.280 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.759 -2.767 -8.848 1.00 0.00 H new ATOM 34 N ALA A 4 -9.988 -6.604 -8.425 1.00 0.00 N ATOM 35 CA ALA A 4 -10.967 -7.505 -7.825 1.00 0.00 C ATOM 36 C ALA A 4 -10.356 -8.211 -6.624 1.00 0.00 C ATOM 37 O ALA A 4 -10.448 -9.430 -6.488 1.00 0.00 O ATOM 38 CB ALA A 4 -11.445 -8.532 -8.849 1.00 0.00 C ATOM 0 H ALA A 4 -9.323 -7.058 -9.051 1.00 0.00 H new ATOM 0 HA ALA A 4 -11.825 -6.919 -7.495 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.174 -9.196 -8.385 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.907 -8.018 -9.692 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.595 -9.116 -9.202 1.00 0.00 H new ATOM 44 N VAL A 5 -9.727 -7.427 -5.758 1.00 0.00 N ATOM 45 CA VAL A 5 -9.089 -7.955 -4.560 1.00 0.00 C ATOM 46 C VAL A 5 -7.922 -8.855 -4.937 1.00 0.00 C ATOM 47 O VAL A 5 -8.072 -10.070 -5.061 1.00 0.00 O ATOM 48 CB VAL A 5 -10.101 -8.727 -3.720 1.00 0.00 C ATOM 49 CG1 VAL A 5 -9.490 -9.127 -2.380 1.00 0.00 C ATOM 50 CG2 VAL A 5 -11.364 -7.897 -3.503 1.00 0.00 C ATOM 0 H VAL A 5 -9.645 -6.416 -5.865 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.709 -7.121 -3.970 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.373 -9.634 -4.260 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.226 -9.677 -1.794 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.618 -9.758 -2.552 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -9.188 -8.232 -1.836 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -12.074 -8.465 -2.902 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.108 -6.973 -2.985 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.814 -7.660 -4.467 1.00 0.00 H new ATOM 60 N SER A 6 -6.758 -8.242 -5.117 1.00 0.00 N ATOM 61 CA SER A 6 -5.546 -8.969 -5.483 1.00 0.00 C ATOM 62 C SER A 6 -4.436 -7.984 -5.825 1.00 0.00 C ATOM 63 O SER A 6 -4.496 -6.820 -5.444 1.00 0.00 O ATOM 64 CB SER A 6 -5.817 -9.880 -6.676 1.00 0.00 C ATOM 65 OG SER A 6 -5.414 -11.210 -6.389 1.00 0.00 O ATOM 0 H SER A 6 -6.627 -7.236 -5.015 1.00 0.00 H new ATOM 0 HA SER A 6 -5.234 -9.582 -4.637 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.879 -9.861 -6.922 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.281 -9.512 -7.551 1.00 0.00 H new ATOM 0 HG SER A 6 -5.596 -11.782 -7.164 1.00 0.00 H new ATOM 71 N GLU A 7 -3.431 -8.452 -6.557 1.00 0.00 N ATOM 72 CA GLU A 7 -2.318 -7.615 -6.963 1.00 0.00 C ATOM 73 C GLU A 7 -1.673 -6.920 -5.767 1.00 0.00 C ATOM 74 O GLU A 7 -0.993 -5.906 -5.924 1.00 0.00 O ATOM 75 CB GLU A 7 -2.813 -6.585 -7.964 1.00 0.00 C ATOM 76 CG GLU A 7 -1.923 -6.545 -9.200 1.00 0.00 C ATOM 77 CD GLU A 7 -2.110 -5.230 -9.945 1.00 0.00 C ATOM 78 OE1 GLU A 7 -3.243 -4.957 -10.397 1.00 0.00 O ATOM 79 OE2 GLU A 7 -1.124 -4.475 -10.075 1.00 0.00 O ATOM 0 H GLU A 7 -3.369 -9.417 -6.882 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.557 -8.246 -7.422 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.836 -6.821 -8.257 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.835 -5.601 -7.496 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.879 -6.660 -8.908 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.164 -7.380 -9.857 1.00 0.00 H new ATOM 86 N TRP A 8 -1.888 -7.464 -4.572 1.00 0.00 N ATOM 87 CA TRP A 8 -1.323 -6.884 -3.357 1.00 0.00 C ATOM 88 C TRP A 8 -1.051 -7.958 -2.310 1.00 0.00 C ATOM 89 O TRP A 8 -1.900 -8.807 -2.042 1.00 0.00 O ATOM 90 CB TRP A 8 -2.299 -5.870 -2.780 1.00 0.00 C ATOM 91 CG TRP A 8 -2.322 -4.591 -3.551 1.00 0.00 C ATOM 92 CD1 TRP A 8 -3.242 -4.222 -4.488 1.00 0.00 C ATOM 93 CD2 TRP A 8 -1.382 -3.507 -3.453 1.00 0.00 C ATOM 94 NE1 TRP A 8 -2.921 -2.977 -4.953 1.00 0.00 N ATOM 95 CE2 TRP A 8 -1.794 -2.514 -4.347 1.00 0.00 C ATOM 96 CE3 TRP A 8 -0.235 -3.285 -2.693 1.00 0.00 C ATOM 97 CZ2 TRP A 8 -1.099 -1.324 -4.495 1.00 0.00 C ATOM 98 CZ3 TRP A 8 0.468 -2.101 -2.837 1.00 0.00 C ATOM 99 CH2 TRP A 8 0.041 -1.126 -3.732 1.00 0.00 C ATOM 0 H TRP A 8 -2.448 -8.303 -4.419 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.381 -6.402 -3.616 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.300 -6.301 -2.768 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.030 -5.661 -1.745 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.085 -4.815 -4.810 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.453 -2.466 -5.657 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.105 -4.035 -1.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.438 -0.569 -5.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.357 -1.933 -2.248 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.601 -0.208 -3.833 1.00 0.00 H new ATOM 110 N THR A 9 0.129 -7.897 -1.697 1.00 0.00 N ATOM 111 CA THR A 9 0.502 -8.845 -0.654 1.00 0.00 C ATOM 112 C THR A 9 0.576 -8.109 0.674 1.00 0.00 C ATOM 113 O THR A 9 0.413 -6.891 0.713 1.00 0.00 O ATOM 114 CB THR A 9 1.847 -9.483 -0.976 1.00 0.00 C ATOM 115 OG1 THR A 9 2.171 -9.263 -2.338 1.00 0.00 O ATOM 116 CG2 THR A 9 1.820 -10.980 -0.679 1.00 0.00 C ATOM 0 H THR A 9 0.843 -7.199 -1.906 1.00 0.00 H new ATOM 0 HA THR A 9 -0.245 -9.636 -0.595 1.00 0.00 H new ATOM 0 HB THR A 9 2.609 -9.022 -0.347 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.376 -8.315 -2.476 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.791 -11.416 -0.916 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.600 -11.138 0.377 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.050 -11.457 -1.285 1.00 0.00 H new ATOM 124 N GLU A 10 0.815 -8.840 1.757 1.00 0.00 N ATOM 125 CA GLU A 10 0.900 -8.230 3.085 1.00 0.00 C ATOM 126 C GLU A 10 2.254 -8.511 3.721 1.00 0.00 C ATOM 127 O GLU A 10 2.834 -9.579 3.532 1.00 0.00 O ATOM 128 CB GLU A 10 -0.218 -8.758 3.984 1.00 0.00 C ATOM 129 CG GLU A 10 -1.525 -8.938 3.211 1.00 0.00 C ATOM 130 CD GLU A 10 -2.716 -8.813 4.152 1.00 0.00 C ATOM 131 OE1 GLU A 10 -2.593 -8.116 5.180 1.00 0.00 O ATOM 132 OE2 GLU A 10 -3.771 -9.413 3.859 1.00 0.00 O ATOM 0 H GLU A 10 0.953 -9.851 1.745 1.00 0.00 H new ATOM 0 HA GLU A 10 0.786 -7.152 2.973 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.083 -9.712 4.418 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.377 -8.067 4.812 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.595 -8.189 2.422 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.537 -9.914 2.725 1.00 0.00 H new ATOM 139 N TYR A 11 2.747 -7.536 4.474 1.00 0.00 N ATOM 140 CA TYR A 11 4.033 -7.655 5.148 1.00 0.00 C ATOM 141 C TYR A 11 3.999 -6.902 6.473 1.00 0.00 C ATOM 142 O TYR A 11 3.502 -5.779 6.545 1.00 0.00 O ATOM 143 CB TYR A 11 5.130 -7.093 4.252 1.00 0.00 C ATOM 144 CG TYR A 11 5.586 -8.081 3.212 1.00 0.00 C ATOM 145 CD1 TYR A 11 6.591 -8.984 3.508 1.00 0.00 C ATOM 146 CD2 TYR A 11 4.994 -8.094 1.962 1.00 0.00 C ATOM 147 CE1 TYR A 11 7.003 -9.897 2.552 1.00 0.00 C ATOM 148 CE2 TYR A 11 5.404 -9.007 1.007 1.00 0.00 C ATOM 149 CZ TYR A 11 6.409 -9.905 1.306 1.00 0.00 C ATOM 150 OH TYR A 11 6.820 -10.813 0.359 1.00 0.00 O ATOM 0 H TYR A 11 2.271 -6.648 4.634 1.00 0.00 H new ATOM 0 HA TYR A 11 4.239 -8.706 5.350 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.766 -6.192 3.758 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.981 -6.798 4.866 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.054 -8.977 4.484 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.209 -7.389 1.731 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.788 -10.602 2.781 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.940 -9.017 0.032 1.00 0.00 H new ATOM 0 HH TYR A 11 6.301 -10.687 -0.462 1.00 0.00 H new ATOM 160 N LYS A 12 4.519 -7.530 7.522 1.00 0.00 N ATOM 161 CA LYS A 12 4.539 -6.920 8.846 1.00 0.00 C ATOM 162 C LYS A 12 5.939 -6.416 9.178 1.00 0.00 C ATOM 163 O LYS A 12 6.920 -7.145 9.040 1.00 0.00 O ATOM 164 CB LYS A 12 4.091 -7.949 9.888 1.00 0.00 C ATOM 165 CG LYS A 12 4.137 -7.364 11.293 1.00 0.00 C ATOM 166 CD LYS A 12 5.429 -7.749 12.007 1.00 0.00 C ATOM 167 CE LYS A 12 5.160 -8.718 13.155 1.00 0.00 C ATOM 168 NZ LYS A 12 4.485 -8.032 14.293 1.00 0.00 N ATOM 0 H LYS A 12 4.932 -8.462 7.481 1.00 0.00 H new ATOM 0 HA LYS A 12 3.855 -6.071 8.857 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.078 -8.282 9.663 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.734 -8.828 9.836 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.057 -6.278 11.241 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.281 -7.720 11.867 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.118 -8.206 11.296 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.916 -6.853 12.391 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.538 -9.540 12.802 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.100 -9.153 13.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.437 -8.677 15.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.024 -7.182 14.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.522 -7.758 14.011 1.00 0.00 H new ATOM 182 N THR A 13 6.026 -5.160 9.614 1.00 0.00 N ATOM 183 CA THR A 13 7.309 -4.556 9.964 1.00 0.00 C ATOM 184 C THR A 13 7.563 -4.670 11.458 1.00 0.00 C ATOM 185 O THR A 13 6.630 -4.807 12.251 1.00 0.00 O ATOM 186 CB THR A 13 7.324 -3.084 9.559 1.00 0.00 C ATOM 187 OG1 THR A 13 6.020 -2.536 9.670 1.00 0.00 O ATOM 188 CG2 THR A 13 7.842 -2.917 8.134 1.00 0.00 C ATOM 0 H THR A 13 5.223 -4.542 9.733 1.00 0.00 H new ATOM 0 HA THR A 13 8.095 -5.089 9.428 1.00 0.00 H new ATOM 0 HB THR A 13 7.995 -2.550 10.232 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.039 -1.591 9.410 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.843 -1.860 7.869 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.857 -3.309 8.068 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.197 -3.463 7.446 1.00 0.00 H new ATOM 196 N ALA A 14 8.833 -4.597 11.838 1.00 0.00 N ATOM 197 CA ALA A 14 9.220 -4.677 13.241 1.00 0.00 C ATOM 198 C ALA A 14 8.493 -3.608 14.046 1.00 0.00 C ATOM 199 O ALA A 14 8.246 -3.774 15.241 1.00 0.00 O ATOM 200 CB ALA A 14 10.727 -4.487 13.367 1.00 0.00 C ATOM 0 H ALA A 14 9.614 -4.482 11.192 1.00 0.00 H new ATOM 0 HA ALA A 14 8.947 -5.657 13.632 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.015 -4.547 14.417 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.240 -5.267 12.805 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.005 -3.511 12.970 1.00 0.00 H new ATOM 206 N ASP A 15 8.150 -2.510 13.379 1.00 0.00 N ATOM 207 CA ASP A 15 7.448 -1.405 14.023 1.00 0.00 C ATOM 208 C ASP A 15 6.085 -1.876 14.524 1.00 0.00 C ATOM 209 O ASP A 15 5.619 -1.445 15.579 1.00 0.00 O ATOM 210 CB ASP A 15 7.288 -0.246 13.034 1.00 0.00 C ATOM 211 CG ASP A 15 6.397 0.847 13.615 1.00 0.00 C ATOM 212 OD1 ASP A 15 5.161 0.666 13.622 1.00 0.00 O ATOM 213 OD2 ASP A 15 6.936 1.882 14.061 1.00 0.00 O ATOM 0 H ASP A 15 8.348 -2.362 12.389 1.00 0.00 H new ATOM 0 HA ASP A 15 8.029 -1.057 14.877 1.00 0.00 H new ATOM 0 HB2 ASP A 15 8.267 0.168 12.791 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.858 -0.614 12.103 1.00 0.00 H new ATOM 218 N GLY A 16 5.451 -2.762 13.766 1.00 0.00 N ATOM 219 CA GLY A 16 4.143 -3.291 14.138 1.00 0.00 C ATOM 220 C GLY A 16 3.064 -2.800 13.180 1.00 0.00 C ATOM 221 O GLY A 16 1.931 -2.547 13.588 1.00 0.00 O ATOM 0 H GLY A 16 5.821 -3.130 12.890 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.172 -4.381 14.132 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.898 -2.985 15.155 1.00 0.00 H new ATOM 225 N LYS A 17 3.421 -2.660 11.907 1.00 0.00 N ATOM 226 CA LYS A 17 2.477 -2.190 10.900 1.00 0.00 C ATOM 227 C LYS A 17 2.415 -3.143 9.715 1.00 0.00 C ATOM 228 O LYS A 17 3.401 -3.325 9.002 1.00 0.00 O ATOM 229 CB LYS A 17 2.884 -0.805 10.407 1.00 0.00 C ATOM 230 CG LYS A 17 1.868 0.252 10.828 1.00 0.00 C ATOM 231 CD LYS A 17 0.515 0.012 10.157 1.00 0.00 C ATOM 232 CE LYS A 17 0.157 1.140 9.190 1.00 0.00 C ATOM 233 NZ LYS A 17 -0.080 2.419 9.916 1.00 0.00 N ATOM 0 H LYS A 17 4.354 -2.865 11.550 1.00 0.00 H new ATOM 0 HA LYS A 17 1.492 -2.144 11.364 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.866 -0.548 10.805 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.973 -0.815 9.321 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.748 0.235 11.911 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.238 1.243 10.564 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.539 -0.935 9.619 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.259 -0.074 10.919 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.963 1.273 8.468 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.735 0.869 8.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.605 3.074 9.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.633 2.232 10.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.833 2.845 10.176 1.00 0.00 H new ATOM 247 N THR A 18 1.245 -3.728 9.491 1.00 0.00 N ATOM 248 CA THR A 18 1.051 -4.634 8.369 1.00 0.00 C ATOM 249 C THR A 18 0.826 -3.819 7.104 1.00 0.00 C ATOM 250 O THR A 18 -0.255 -3.267 6.896 1.00 0.00 O ATOM 251 CB THR A 18 -0.142 -5.548 8.628 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.096 -6.043 9.957 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.160 -6.710 7.638 1.00 0.00 C ATOM 0 H THR A 18 0.418 -3.591 10.072 1.00 0.00 H new ATOM 0 HA THR A 18 1.938 -5.256 8.247 1.00 0.00 H new ATOM 0 HB THR A 18 -1.055 -4.968 8.494 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.867 -6.628 10.115 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.020 -7.348 7.842 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.230 -6.321 6.622 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.756 -7.291 7.742 1.00 0.00 H new ATOM 261 N TYR A 19 1.849 -3.741 6.264 1.00 0.00 N ATOM 262 CA TYR A 19 1.759 -2.986 5.019 1.00 0.00 C ATOM 263 C TYR A 19 1.503 -3.932 3.863 1.00 0.00 C ATOM 264 O TYR A 19 1.326 -5.133 4.068 1.00 0.00 O ATOM 265 CB TYR A 19 3.025 -2.158 4.776 1.00 0.00 C ATOM 266 CG TYR A 19 4.301 -2.961 4.777 1.00 0.00 C ATOM 267 CD1 TYR A 19 4.847 -3.399 5.967 1.00 0.00 C ATOM 268 CD2 TYR A 19 4.933 -3.249 3.582 1.00 0.00 C ATOM 269 CE1 TYR A 19 6.023 -4.129 5.964 1.00 0.00 C ATOM 270 CE2 TYR A 19 6.109 -3.979 3.578 1.00 0.00 C ATOM 271 CZ TYR A 19 6.649 -4.416 4.769 1.00 0.00 C ATOM 272 OH TYR A 19 7.818 -5.142 4.767 1.00 0.00 O ATOM 0 H TYR A 19 2.751 -4.191 6.421 1.00 0.00 H new ATOM 0 HA TYR A 19 0.925 -2.289 5.098 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.932 -1.646 3.818 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.094 -1.387 5.544 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.356 -3.172 6.902 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.509 -2.904 2.651 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.449 -4.473 6.895 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.602 -4.206 2.644 1.00 0.00 H new ATOM 0 HH TYR A 19 8.129 -5.258 3.845 1.00 0.00 H new ATOM 282 N TYR A 20 1.460 -3.401 2.649 1.00 0.00 N ATOM 283 CA TYR A 20 1.194 -4.242 1.492 1.00 0.00 C ATOM 284 C TYR A 20 2.229 -4.035 0.396 1.00 0.00 C ATOM 285 O TYR A 20 2.940 -3.029 0.378 1.00 0.00 O ATOM 286 CB TYR A 20 -0.207 -3.958 0.975 1.00 0.00 C ATOM 287 CG TYR A 20 -1.218 -3.942 2.088 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.569 -5.122 2.716 1.00 0.00 C ATOM 289 CD2 TYR A 20 -1.785 -2.749 2.492 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.491 -5.110 3.749 1.00 0.00 C ATOM 291 CE2 TYR A 20 -2.705 -2.734 3.527 1.00 0.00 C ATOM 292 CZ TYR A 20 -3.054 -3.916 4.150 1.00 0.00 C ATOM 293 OH TYR A 20 -3.966 -3.902 5.180 1.00 0.00 O ATOM 0 H TYR A 20 1.603 -2.412 2.442 1.00 0.00 H new ATOM 0 HA TYR A 20 1.262 -5.286 1.799 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.217 -2.997 0.460 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.485 -4.715 0.242 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.124 -6.054 2.401 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.511 -1.827 2.000 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.768 -6.032 4.239 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.148 -1.802 3.846 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.911 -3.046 5.654 1.00 0.00 H new ATOM 303 N TYR A 21 2.313 -5.003 -0.517 1.00 0.00 N ATOM 304 CA TYR A 21 3.272 -4.934 -1.614 1.00 0.00 C ATOM 305 C TYR A 21 2.642 -5.417 -2.912 1.00 0.00 C ATOM 306 O TYR A 21 2.369 -6.605 -3.078 1.00 0.00 O ATOM 307 CB TYR A 21 4.510 -5.784 -1.278 1.00 0.00 C ATOM 308 CG TYR A 21 5.369 -6.131 -2.481 1.00 0.00 C ATOM 309 CD1 TYR A 21 5.045 -7.225 -3.271 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.478 -5.363 -2.794 1.00 0.00 C ATOM 311 CE1 TYR A 21 5.826 -7.546 -4.368 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.258 -5.688 -3.892 1.00 0.00 C ATOM 313 CZ TYR A 21 6.929 -6.776 -4.673 1.00 0.00 C ATOM 314 OH TYR A 21 7.706 -7.097 -5.763 1.00 0.00 O ATOM 0 H TYR A 21 1.730 -5.840 -0.517 1.00 0.00 H new ATOM 0 HA TYR A 21 3.574 -3.895 -1.747 1.00 0.00 H new ATOM 0 HB2 TYR A 21 5.120 -5.247 -0.552 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.184 -6.707 -0.799 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.182 -7.827 -3.029 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.735 -4.511 -2.182 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.572 -8.397 -4.983 1.00 0.00 H new ATOM 0 HE2 TYR A 21 8.123 -5.090 -4.136 1.00 0.00 H new ATOM 0 HH TYR A 21 8.416 -7.713 -5.488 1.00 0.00 H new ATOM 324 N ASN A 22 2.453 -4.496 -3.849 1.00 0.00 N ATOM 325 CA ASN A 22 1.905 -4.851 -5.148 1.00 0.00 C ATOM 326 C ASN A 22 2.960 -5.657 -5.885 1.00 0.00 C ATOM 327 O ASN A 22 4.065 -5.173 -6.103 1.00 0.00 O ATOM 328 CB ASN A 22 1.549 -3.594 -5.936 1.00 0.00 C ATOM 329 CG ASN A 22 0.873 -3.969 -7.246 1.00 0.00 C ATOM 330 OD1 ASN A 22 1.353 -4.835 -7.979 1.00 0.00 O ATOM 331 ND2 ASN A 22 -0.245 -3.318 -7.544 1.00 0.00 N ATOM 0 H ASN A 22 2.670 -3.506 -3.734 1.00 0.00 H new ATOM 0 HA ASN A 22 0.993 -5.436 -5.030 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.887 -2.961 -5.345 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.450 -3.014 -6.136 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.742 -3.528 -8.410 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.607 -2.608 -6.907 1.00 0.00 H new ATOM 338 N ASN A 23 2.634 -6.896 -6.232 1.00 0.00 N ATOM 339 CA ASN A 23 3.586 -7.775 -6.910 1.00 0.00 C ATOM 340 C ASN A 23 3.720 -7.409 -8.376 1.00 0.00 C ATOM 341 O ASN A 23 4.784 -6.980 -8.825 1.00 0.00 O ATOM 342 CB ASN A 23 3.162 -9.241 -6.808 1.00 0.00 C ATOM 343 CG ASN A 23 2.401 -9.518 -5.520 1.00 0.00 C ATOM 344 OD1 ASN A 23 1.090 -9.322 -5.565 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 2.988 -9.905 -4.511 1.00 0.00 N flip ATOM 0 H ASN A 23 1.721 -7.316 -6.057 1.00 0.00 H new ATOM 0 HA ASN A 23 4.546 -7.642 -6.411 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.537 -9.499 -7.663 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.044 -9.879 -6.854 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.999 -10.040 -4.529 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.464 -10.091 -3.656 1.00 0.00 H new ATOM 352 N ARG A 24 2.640 -7.605 -9.124 1.00 0.00 N ATOM 353 CA ARG A 24 2.622 -7.325 -10.558 1.00 0.00 C ATOM 354 C ARG A 24 3.379 -6.040 -10.890 1.00 0.00 C ATOM 355 O ARG A 24 3.946 -5.907 -11.976 1.00 0.00 O ATOM 356 CB ARG A 24 1.181 -7.218 -11.049 1.00 0.00 C ATOM 357 CG ARG A 24 0.751 -8.485 -11.787 1.00 0.00 C ATOM 358 CD ARG A 24 0.258 -9.553 -10.814 1.00 0.00 C ATOM 359 NE ARG A 24 -1.125 -9.292 -10.436 1.00 0.00 N ATOM 360 CZ ARG A 24 -2.108 -9.323 -11.328 1.00 0.00 C ATOM 361 NH1 ARG A 24 -2.866 -10.405 -11.447 1.00 0.00 N ATOM 362 NH2 ARG A 24 -2.336 -8.271 -12.103 1.00 0.00 N ATOM 0 H ARG A 24 1.757 -7.960 -8.758 1.00 0.00 H new ATOM 0 HA ARG A 24 3.122 -8.150 -11.065 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.518 -7.045 -10.202 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.083 -6.358 -11.711 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.040 -8.244 -12.497 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.590 -8.875 -12.364 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.337 -10.538 -11.274 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.889 -9.565 -9.925 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.343 -9.080 -9.462 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.694 -11.216 -10.852 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.621 -10.426 -12.133 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.756 -7.437 -12.014 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.091 -8.296 -12.788 1.00 0.00 H new ATOM 376 N THR A 25 3.379 -5.095 -9.957 1.00 0.00 N ATOM 377 CA THR A 25 4.057 -3.823 -10.156 1.00 0.00 C ATOM 378 C THR A 25 5.255 -3.678 -9.224 1.00 0.00 C ATOM 379 O THR A 25 6.134 -2.851 -9.462 1.00 0.00 O ATOM 380 CB THR A 25 3.073 -2.690 -9.909 1.00 0.00 C ATOM 381 OG1 THR A 25 2.834 -2.550 -8.518 1.00 0.00 O ATOM 382 CG2 THR A 25 1.757 -2.946 -10.644 1.00 0.00 C ATOM 0 H THR A 25 2.915 -5.188 -9.053 1.00 0.00 H new ATOM 0 HA THR A 25 4.425 -3.785 -11.181 1.00 0.00 H new ATOM 0 HB THR A 25 3.507 -1.766 -10.292 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.201 -1.818 -8.367 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.068 -2.123 -10.453 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.947 -3.020 -11.715 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.317 -3.878 -10.288 1.00 0.00 H new ATOM 390 N LEU A 26 5.283 -4.475 -8.165 1.00 0.00 N ATOM 391 CA LEU A 26 6.373 -4.423 -7.196 1.00 0.00 C ATOM 392 C LEU A 26 6.388 -3.068 -6.508 1.00 0.00 C ATOM 393 O LEU A 26 7.443 -2.454 -6.336 1.00 0.00 O ATOM 394 CB LEU A 26 7.703 -4.681 -7.896 1.00 0.00 C ATOM 395 CG LEU A 26 7.723 -6.077 -8.503 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.417 -6.014 -9.994 1.00 0.00 C ATOM 397 CD2 LEU A 26 9.068 -6.754 -8.255 1.00 0.00 C ATOM 0 H LEU A 26 4.564 -5.166 -7.953 1.00 0.00 H new ATOM 0 HA LEU A 26 6.221 -5.195 -6.442 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.861 -3.936 -8.676 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.522 -4.575 -7.184 1.00 0.00 H new ATOM 0 HG LEU A 26 6.950 -6.674 -8.019 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.435 -7.020 -10.412 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.430 -5.576 -10.145 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.166 -5.400 -10.494 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.061 -7.750 -8.697 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.863 -6.162 -8.709 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.243 -6.834 -7.182 1.00 0.00 H new ATOM 409 N GLU A 27 5.205 -2.605 -6.122 1.00 0.00 N ATOM 410 CA GLU A 27 5.062 -1.314 -5.453 1.00 0.00 C ATOM 411 C GLU A 27 4.511 -1.495 -4.044 1.00 0.00 C ATOM 412 O GLU A 27 3.389 -1.969 -3.863 1.00 0.00 O ATOM 413 CB GLU A 27 4.133 -0.414 -6.262 1.00 0.00 C ATOM 414 CG GLU A 27 4.096 1.000 -5.690 1.00 0.00 C ATOM 415 CD GLU A 27 3.336 1.926 -6.631 1.00 0.00 C ATOM 416 OE1 GLU A 27 3.820 2.155 -7.759 1.00 0.00 O ATOM 417 OE2 GLU A 27 2.258 2.419 -6.238 1.00 0.00 O ATOM 0 H GLU A 27 4.327 -3.105 -6.261 1.00 0.00 H new ATOM 0 HA GLU A 27 6.045 -0.849 -5.382 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.467 -0.381 -7.299 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.127 -0.834 -6.265 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.618 0.992 -4.711 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.111 1.369 -5.546 1.00 0.00 H new ATOM 424 N SER A 28 5.307 -1.114 -3.049 1.00 0.00 N ATOM 425 CA SER A 28 4.902 -1.230 -1.649 1.00 0.00 C ATOM 426 C SER A 28 4.136 0.016 -1.222 1.00 0.00 C ATOM 427 O SER A 28 4.346 1.101 -1.764 1.00 0.00 O ATOM 428 CB SER A 28 6.156 -1.420 -0.774 1.00 0.00 C ATOM 429 OG SER A 28 6.552 -0.191 -0.183 1.00 0.00 O ATOM 0 H SER A 28 6.238 -0.721 -3.185 1.00 0.00 H new ATOM 0 HA SER A 28 4.247 -2.092 -1.527 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.953 -2.154 0.006 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.971 -1.816 -1.380 1.00 0.00 H new ATOM 0 HG SER A 28 7.349 -0.335 0.369 1.00 0.00 H new ATOM 435 N THR A 29 3.247 -0.141 -0.244 1.00 0.00 N ATOM 436 CA THR A 29 2.457 0.983 0.250 1.00 0.00 C ATOM 437 C THR A 29 2.009 0.752 1.687 1.00 0.00 C ATOM 438 O THR A 29 1.843 -0.389 2.132 1.00 0.00 O ATOM 439 CB THR A 29 1.240 1.212 -0.644 1.00 0.00 C ATOM 440 OG1 THR A 29 0.589 2.417 -0.271 1.00 0.00 O ATOM 441 CG2 THR A 29 0.264 0.044 -0.556 1.00 0.00 C ATOM 0 H THR A 29 3.057 -1.030 0.219 1.00 0.00 H new ATOM 0 HA THR A 29 3.089 1.870 0.227 1.00 0.00 H new ATOM 0 HB THR A 29 1.584 1.288 -1.676 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.190 2.560 -0.848 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.592 0.236 -1.203 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.762 -0.871 -0.875 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.077 -0.068 0.473 1.00 0.00 H new ATOM 449 N TRP A 30 1.820 1.856 2.402 1.00 0.00 N ATOM 450 CA TRP A 30 1.393 1.826 3.794 1.00 0.00 C ATOM 451 C TRP A 30 -0.118 1.958 3.886 1.00 0.00 C ATOM 452 O TRP A 30 -0.748 1.410 4.791 1.00 0.00 O ATOM 453 CB TRP A 30 2.043 2.983 4.535 1.00 0.00 C ATOM 454 CG TRP A 30 3.506 2.775 4.760 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.535 3.479 4.199 1.00 0.00 C ATOM 456 CD2 TRP A 30 4.107 1.785 5.613 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.718 2.976 4.670 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.494 1.944 5.530 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.601 0.783 6.437 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.370 1.138 6.241 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.468 -0.029 7.150 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.840 0.148 7.053 1.00 0.00 C ATOM 0 H TRP A 30 1.959 2.796 2.032 1.00 0.00 H new ATOM 0 HA TRP A 30 1.692 0.877 4.239 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.894 3.902 3.968 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.547 3.118 5.496 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.432 4.296 3.500 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.641 3.326 4.412 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.534 0.639 6.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.438 1.278 6.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 4.072 -0.806 7.787 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.502 -0.493 7.616 1.00 0.00 H new ATOM 473 N GLU A 31 -0.689 2.705 2.951 1.00 0.00 N ATOM 474 CA GLU A 31 -2.129 2.934 2.927 1.00 0.00 C ATOM 475 C GLU A 31 -2.831 1.850 2.114 1.00 0.00 C ATOM 476 O GLU A 31 -2.518 1.633 0.944 1.00 0.00 O ATOM 477 CB GLU A 31 -2.420 4.321 2.329 1.00 0.00 C ATOM 478 CG GLU A 31 -3.916 4.537 2.109 1.00 0.00 C ATOM 479 CD GLU A 31 -4.673 4.380 3.422 1.00 0.00 C ATOM 480 OE1 GLU A 31 -4.170 4.858 4.461 1.00 0.00 O ATOM 481 OE2 GLU A 31 -5.768 3.779 3.409 1.00 0.00 O ATOM 0 H GLU A 31 -0.177 3.164 2.198 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.510 2.895 3.947 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.035 5.093 2.995 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.893 4.426 1.380 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.090 5.531 1.698 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.290 3.820 1.378 1.00 0.00 H new ATOM 488 N LYS A 32 -3.792 1.184 2.746 1.00 0.00 N ATOM 489 CA LYS A 32 -4.563 0.130 2.089 1.00 0.00 C ATOM 490 C LYS A 32 -5.298 0.718 0.885 1.00 0.00 C ATOM 491 O LYS A 32 -5.889 1.793 0.979 1.00 0.00 O ATOM 492 CB LYS A 32 -5.551 -0.468 3.088 1.00 0.00 C ATOM 493 CG LYS A 32 -5.907 -1.915 2.740 1.00 0.00 C ATOM 494 CD LYS A 32 -7.110 -2.396 3.546 1.00 0.00 C ATOM 495 CE LYS A 32 -6.749 -2.579 5.018 1.00 0.00 C ATOM 496 NZ LYS A 32 -6.640 -4.020 5.376 1.00 0.00 N ATOM 0 H LYS A 32 -4.057 1.355 3.716 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.898 -0.660 1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.123 -0.430 4.090 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.459 0.135 3.107 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.125 -1.993 1.675 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.051 -2.561 2.938 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.924 -1.676 3.455 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.472 -3.340 3.137 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.804 -2.078 5.227 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.506 -2.104 5.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.916 -4.153 6.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.269 -4.578 4.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.658 -4.337 5.244 1.00 0.00 H new ATOM 510 N PRO A 33 -5.252 0.036 -0.275 1.00 0.00 N ATOM 511 CA PRO A 33 -5.897 0.515 -1.502 1.00 0.00 C ATOM 512 C PRO A 33 -7.373 0.139 -1.584 1.00 0.00 C ATOM 513 O PRO A 33 -7.835 -0.374 -2.604 1.00 0.00 O ATOM 514 CB PRO A 33 -5.105 -0.158 -2.610 1.00 0.00 C ATOM 515 CG PRO A 33 -4.503 -1.390 -2.000 1.00 0.00 C ATOM 516 CD PRO A 33 -4.579 -1.252 -0.492 1.00 0.00 C ATOM 0 HA PRO A 33 -5.890 1.603 -1.559 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.750 -0.414 -3.450 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.330 0.506 -2.994 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.041 -2.279 -2.329 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.468 -1.507 -2.320 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.140 -2.073 -0.046 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.586 -1.262 -0.042 1.00 0.00 H new ATOM 524 N GLN A 34 -8.103 0.426 -0.507 1.00 0.00 N ATOM 525 CA GLN A 34 -9.544 0.162 -0.407 1.00 0.00 C ATOM 526 C GLN A 34 -9.971 -1.063 -1.221 1.00 0.00 C ATOM 527 O GLN A 34 -11.050 -1.078 -1.811 1.00 0.00 O ATOM 528 CB GLN A 34 -10.308 1.395 -0.894 1.00 0.00 C ATOM 529 CG GLN A 34 -10.678 2.364 0.238 1.00 0.00 C ATOM 530 CD GLN A 34 -11.185 3.673 -0.348 1.00 0.00 C ATOM 531 OE1 GLN A 34 -12.377 3.829 -0.610 1.00 0.00 O ATOM 532 NE2 GLN A 34 -10.276 4.621 -0.555 1.00 0.00 N ATOM 0 H GLN A 34 -7.709 0.853 0.332 1.00 0.00 H new ATOM 0 HA GLN A 34 -9.775 -0.049 0.637 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.702 1.922 -1.631 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.218 1.074 -1.400 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.443 1.919 0.874 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -9.808 2.550 0.868 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -9.298 4.449 -0.323 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -10.557 5.520 -0.946 1.00 0.00 H new ATOM 541 N GLU A 35 -9.124 -2.087 -1.241 1.00 0.00 N ATOM 542 CA GLU A 35 -9.428 -3.310 -1.978 1.00 0.00 C ATOM 543 C GLU A 35 -8.680 -4.494 -1.375 1.00 0.00 C ATOM 544 O GLU A 35 -8.405 -5.481 -2.059 1.00 0.00 O ATOM 545 CB GLU A 35 -9.073 -3.130 -3.457 1.00 0.00 C ATOM 546 CG GLU A 35 -7.573 -3.298 -3.717 1.00 0.00 C ATOM 547 CD GLU A 35 -7.078 -2.238 -4.695 1.00 0.00 C ATOM 548 OE1 GLU A 35 -7.916 -1.487 -5.238 1.00 0.00 O ATOM 549 OE2 GLU A 35 -5.852 -2.163 -4.918 1.00 0.00 O ATOM 0 H GLU A 35 -8.226 -2.096 -0.758 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.496 -3.515 -1.903 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.627 -3.856 -4.053 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.388 -2.140 -3.787 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.024 -3.220 -2.778 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.377 -4.292 -4.119 1.00 0.00 H new ATOM 556 N LEU A 36 -8.346 -4.384 -0.096 1.00 0.00 N ATOM 557 CA LEU A 36 -7.621 -5.441 0.594 1.00 0.00 C ATOM 558 C LEU A 36 -8.191 -5.658 1.989 1.00 0.00 C ATOM 559 O LEU A 36 -7.475 -6.043 2.912 1.00 0.00 O ATOM 560 CB LEU A 36 -6.142 -5.072 0.679 1.00 0.00 C ATOM 561 CG LEU A 36 -5.283 -6.277 1.051 1.00 0.00 C ATOM 562 CD1 LEU A 36 -5.557 -7.449 0.112 1.00 0.00 C ATOM 563 CD2 LEU A 36 -3.805 -5.904 1.017 1.00 0.00 C ATOM 0 H LEU A 36 -8.566 -3.574 0.484 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.729 -6.370 0.034 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.811 -4.670 -0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.005 -4.284 1.420 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.544 -6.583 2.064 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.933 -8.297 0.396 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.607 -7.732 0.180 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.326 -7.156 -0.912 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.204 -6.773 1.284 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.537 -5.572 0.014 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.616 -5.100 1.728 1.00 0.00 H new ATOM 575 N LYS A 37 -9.489 -5.408 2.136 1.00 0.00 N ATOM 576 CA LYS A 37 -10.164 -5.575 3.419 1.00 0.00 C ATOM 577 C LYS A 37 -11.095 -6.780 3.376 1.00 0.00 C ATOM 578 O LYS A 37 -11.303 -7.334 2.275 1.00 0.00 O ATOM 579 CB LYS A 37 -10.957 -4.319 3.755 1.00 0.00 C ATOM 580 CG LYS A 37 -10.041 -3.206 4.250 1.00 0.00 C ATOM 581 CD LYS A 37 -10.558 -2.603 5.552 1.00 0.00 C ATOM 582 CE LYS A 37 -9.580 -2.841 6.695 1.00 0.00 C ATOM 583 NZ LYS A 37 -10.243 -3.519 7.845 1.00 0.00 N ATOM 584 OXT LYS A 37 -11.615 -7.169 4.443 1.00 0.00 O ATOM 0 H LYS A 37 -10.095 -5.088 1.381 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.412 -5.741 4.190 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.500 -3.981 2.872 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.701 -4.548 4.518 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.036 -3.600 4.403 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.967 -2.428 3.490 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.717 -1.532 5.422 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.525 -3.041 5.800 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.747 -3.450 6.343 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.163 -1.889 7.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.551 -3.667 8.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.022 -2.926 8.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.619 -4.438 7.536 1.00 0.00 H new TER 598 LYS A 37