USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 306 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 Single : A 1 THR N :NH3+ 138:sc= 0.0745 (180deg=-0.0442) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 40:sc= 0.0422 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00804 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 24 CYS SG : rot 180:sc= -0.196 USER MOD Single : A 25 THR OG1 : rot -96:sc= 1.3 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0422) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.613 K(o=-0.61,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -29.346 -2.040 4.943 1.00 0.00 N ATOM 2 CA THR A 1 -28.162 -2.326 4.109 1.00 0.00 C ATOM 3 C THR A 1 -26.894 -1.946 4.865 1.00 0.00 C ATOM 4 O THR A 1 -26.911 -1.055 5.718 1.00 0.00 O ATOM 5 CB THR A 1 -28.226 -1.563 2.762 1.00 0.00 C ATOM 6 OG1 THR A 1 -27.179 -2.008 1.884 1.00 0.00 O ATOM 7 CG2 THR A 1 -28.112 -0.059 2.964 1.00 0.00 C ATOM 0 H1 THR A 1 -30.089 -1.612 4.355 1.00 0.00 H new ATOM 0 H2 THR A 1 -29.700 -2.925 5.358 1.00 0.00 H new ATOM 0 H3 THR A 1 -29.084 -1.381 5.704 1.00 0.00 H new ATOM 0 HA THR A 1 -28.149 -3.394 3.890 1.00 0.00 H new ATOM 0 HB THR A 1 -29.196 -1.777 2.313 1.00 0.00 H new ATOM 0 HG1 THR A 1 -27.233 -1.519 1.037 1.00 0.00 H new ATOM 0 HG21 THR A 1 -28.161 0.443 1.998 1.00 0.00 H new ATOM 0 HG22 THR A 1 -28.932 0.287 3.594 1.00 0.00 H new ATOM 0 HG23 THR A 1 -27.162 0.172 3.445 1.00 0.00 H new ATOM 17 N TRP A 2 -25.807 -2.651 4.579 1.00 0.00 N ATOM 18 CA TRP A 2 -24.535 -2.381 5.224 1.00 0.00 C ATOM 19 C TRP A 2 -23.950 -1.082 4.688 1.00 0.00 C ATOM 20 O TRP A 2 -23.677 -0.956 3.491 1.00 0.00 O ATOM 21 CB TRP A 2 -23.570 -3.543 4.997 1.00 0.00 C ATOM 22 CG TRP A 2 -22.457 -3.596 5.994 1.00 0.00 C ATOM 23 CD1 TRP A 2 -22.469 -4.242 7.194 1.00 0.00 C ATOM 24 CD2 TRP A 2 -21.172 -2.980 5.882 1.00 0.00 C ATOM 25 NE1 TRP A 2 -21.269 -4.066 7.836 1.00 0.00 N ATOM 26 CE2 TRP A 2 -20.454 -3.298 7.047 1.00 0.00 C ATOM 27 CE3 TRP A 2 -20.559 -2.196 4.906 1.00 0.00 C ATOM 28 CZ2 TRP A 2 -19.153 -2.855 7.263 1.00 0.00 C ATOM 29 CZ3 TRP A 2 -19.267 -1.756 5.119 1.00 0.00 C ATOM 30 CH2 TRP A 2 -18.576 -2.089 6.289 1.00 0.00 C ATOM 0 H TRP A 2 -25.784 -3.415 3.903 1.00 0.00 H new ATOM 0 HA TRP A 2 -24.694 -2.275 6.297 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -24.126 -4.480 5.035 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -23.147 -3.464 3.996 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -23.301 -4.810 7.583 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -21.024 -4.445 8.751 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -21.085 -1.937 3.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.619 -3.107 8.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.783 -1.146 4.371 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -17.565 -1.733 6.425 1.00 0.00 H new ATOM 41 N SER A 3 -23.781 -0.117 5.574 1.00 0.00 N ATOM 42 CA SER A 3 -23.317 1.201 5.195 1.00 0.00 C ATOM 43 C SER A 3 -21.795 1.283 5.225 1.00 0.00 C ATOM 44 O SER A 3 -21.159 0.944 6.224 1.00 0.00 O ATOM 45 CB SER A 3 -23.929 2.245 6.129 1.00 0.00 C ATOM 46 OG SER A 3 -23.749 1.877 7.489 1.00 0.00 O ATOM 0 H SER A 3 -23.961 -0.226 6.572 1.00 0.00 H new ATOM 0 HA SER A 3 -23.635 1.400 4.172 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.468 3.216 5.947 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.992 2.351 5.915 1.00 0.00 H new ATOM 0 HG SER A 3 -22.856 1.491 7.608 1.00 0.00 H new ATOM 52 N GLY A 4 -21.228 1.719 4.118 1.00 0.00 N ATOM 53 CA GLY A 4 -19.796 1.882 4.016 1.00 0.00 C ATOM 54 C GLY A 4 -19.439 2.912 2.970 1.00 0.00 C ATOM 55 O GLY A 4 -19.016 2.566 1.867 1.00 0.00 O ATOM 0 H GLY A 4 -21.743 1.967 3.273 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.392 2.185 4.982 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.335 0.927 3.763 1.00 0.00 H new ATOM 59 N THR A 5 -19.617 4.178 3.322 1.00 0.00 N ATOM 60 CA THR A 5 -19.422 5.283 2.392 1.00 0.00 C ATOM 61 C THR A 5 -18.008 5.305 1.819 1.00 0.00 C ATOM 62 O THR A 5 -17.822 5.336 0.603 1.00 0.00 O ATOM 63 CB THR A 5 -19.727 6.629 3.077 1.00 0.00 C ATOM 64 OG1 THR A 5 -19.119 6.665 4.376 1.00 0.00 O ATOM 65 CG2 THR A 5 -21.226 6.838 3.210 1.00 0.00 C ATOM 0 H THR A 5 -19.900 4.468 4.258 1.00 0.00 H new ATOM 0 HA THR A 5 -20.117 5.131 1.566 1.00 0.00 H new ATOM 0 HB THR A 5 -19.317 7.429 2.460 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.315 7.524 4.805 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.418 7.794 3.696 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.683 6.836 2.220 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.654 6.034 3.809 1.00 0.00 H new ATOM 73 N LYS A 6 -17.012 5.290 2.692 1.00 0.00 N ATOM 74 CA LYS A 6 -15.624 5.279 2.257 1.00 0.00 C ATOM 75 C LYS A 6 -14.937 3.972 2.633 1.00 0.00 C ATOM 76 O LYS A 6 -13.781 3.754 2.283 1.00 0.00 O ATOM 77 CB LYS A 6 -14.870 6.454 2.873 1.00 0.00 C ATOM 78 CG LYS A 6 -15.466 7.805 2.518 1.00 0.00 C ATOM 79 CD LYS A 6 -14.763 8.939 3.249 1.00 0.00 C ATOM 80 CE LYS A 6 -13.264 8.923 2.997 1.00 0.00 C ATOM 81 NZ LYS A 6 -12.568 10.034 3.695 1.00 0.00 N ATOM 0 H LYS A 6 -17.139 5.285 3.704 1.00 0.00 H new ATOM 0 HA LYS A 6 -15.613 5.371 1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.861 6.342 3.957 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.832 6.424 2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -15.392 7.964 1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -16.527 7.812 2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -15.177 9.894 2.924 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -14.954 8.856 4.319 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.851 7.971 3.330 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.076 8.994 1.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.548 9.985 3.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.943 10.944 3.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.725 9.952 4.720 1.00 0.00 H new ATOM 95 N LYS A 7 -15.654 3.096 3.327 1.00 0.00 N ATOM 96 CA LYS A 7 -15.066 1.855 3.822 1.00 0.00 C ATOM 97 C LYS A 7 -14.609 0.943 2.682 1.00 0.00 C ATOM 98 O LYS A 7 -13.611 0.233 2.815 1.00 0.00 O ATOM 99 CB LYS A 7 -16.039 1.105 4.736 1.00 0.00 C ATOM 100 CG LYS A 7 -16.308 1.807 6.058 1.00 0.00 C ATOM 101 CD LYS A 7 -16.982 0.874 7.052 1.00 0.00 C ATOM 102 CE LYS A 7 -17.217 1.554 8.392 1.00 0.00 C ATOM 103 NZ LYS A 7 -17.719 0.604 9.421 1.00 0.00 N ATOM 0 H LYS A 7 -16.639 3.220 3.560 1.00 0.00 H new ATOM 0 HA LYS A 7 -14.187 2.135 4.402 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -16.984 0.968 4.210 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -15.639 0.111 4.938 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -15.370 2.171 6.476 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -16.940 2.678 5.887 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -17.934 0.534 6.644 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -16.363 -0.012 7.197 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -16.286 2.004 8.738 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -17.935 2.364 8.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -17.865 1.109 10.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -18.620 0.193 9.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -17.023 -0.156 9.561 1.00 0.00 H new ATOM 117 N ARG A 8 -15.324 0.969 1.560 1.00 0.00 N ATOM 118 CA ARG A 8 -14.962 0.131 0.421 1.00 0.00 C ATOM 119 C ARG A 8 -13.819 0.760 -0.365 1.00 0.00 C ATOM 120 O ARG A 8 -13.108 0.077 -1.099 1.00 0.00 O ATOM 121 CB ARG A 8 -16.153 -0.108 -0.513 1.00 0.00 C ATOM 122 CG ARG A 8 -17.215 -1.047 0.037 1.00 0.00 C ATOM 123 CD ARG A 8 -18.122 -0.362 1.043 1.00 0.00 C ATOM 124 NE ARG A 8 -19.207 -1.238 1.474 1.00 0.00 N ATOM 125 CZ ARG A 8 -20.494 -0.895 1.465 1.00 0.00 C ATOM 126 NH1 ARG A 8 -20.863 0.324 1.080 1.00 0.00 N ATOM 127 NH2 ARG A 8 -21.411 -1.776 1.845 1.00 0.00 N ATOM 0 H ARG A 8 -16.147 1.554 1.416 1.00 0.00 H new ATOM 0 HA ARG A 8 -14.644 -0.832 0.821 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -16.618 0.852 -0.739 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -15.783 -0.512 -1.455 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -17.816 -1.435 -0.786 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -16.732 -1.902 0.510 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -17.537 -0.053 1.909 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -18.538 0.543 0.601 1.00 0.00 H new ATOM 0 HE ARG A 8 -18.964 -2.172 1.803 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -20.159 1.002 0.789 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -21.850 0.580 1.075 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -21.129 -2.710 2.142 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -22.398 -1.519 1.840 1.00 0.00 H new ATOM 141 N ALA A 9 -13.655 2.065 -0.216 1.00 0.00 N ATOM 142 CA ALA A 9 -12.567 2.775 -0.873 1.00 0.00 C ATOM 143 C ALA A 9 -11.286 2.648 -0.061 1.00 0.00 C ATOM 144 O ALA A 9 -10.218 2.354 -0.598 1.00 0.00 O ATOM 145 CB ALA A 9 -12.931 4.241 -1.070 1.00 0.00 C ATOM 0 H ALA A 9 -14.261 2.655 0.354 1.00 0.00 H new ATOM 0 HA ALA A 9 -12.401 2.327 -1.853 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.107 4.757 -1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.826 4.314 -1.688 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.121 4.702 -0.101 1.00 0.00 H new ATOM 151 N GLN A 10 -11.408 2.831 1.247 1.00 0.00 N ATOM 152 CA GLN A 10 -10.257 2.792 2.138 1.00 0.00 C ATOM 153 C GLN A 10 -9.709 1.379 2.285 1.00 0.00 C ATOM 154 O GLN A 10 -8.549 1.195 2.647 1.00 0.00 O ATOM 155 CB GLN A 10 -10.620 3.369 3.503 1.00 0.00 C ATOM 156 CG GLN A 10 -10.976 4.843 3.450 1.00 0.00 C ATOM 157 CD GLN A 10 -11.284 5.427 4.810 1.00 0.00 C ATOM 158 OE1 GLN A 10 -11.771 4.735 5.705 1.00 0.00 O ATOM 159 NE2 GLN A 10 -11.002 6.707 4.973 1.00 0.00 N ATOM 0 H GLN A 10 -12.296 3.009 1.716 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.473 3.405 1.693 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.462 2.812 3.914 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -9.782 3.228 4.185 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -10.149 5.395 3.003 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.839 4.979 2.799 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -10.599 7.242 4.204 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -11.187 7.160 5.868 1.00 0.00 H new ATOM 168 N ARG A 11 -10.538 0.379 2.002 1.00 0.00 N ATOM 169 CA ARG A 11 -10.069 -0.999 2.028 1.00 0.00 C ATOM 170 C ARG A 11 -9.176 -1.263 0.821 1.00 0.00 C ATOM 171 O ARG A 11 -8.319 -2.141 0.852 1.00 0.00 O ATOM 172 CB ARG A 11 -11.237 -1.993 2.073 1.00 0.00 C ATOM 173 CG ARG A 11 -12.014 -2.115 0.775 1.00 0.00 C ATOM 174 CD ARG A 11 -13.153 -3.111 0.912 1.00 0.00 C ATOM 175 NE ARG A 11 -13.928 -3.236 -0.320 1.00 0.00 N ATOM 176 CZ ARG A 11 -15.014 -3.998 -0.442 1.00 0.00 C ATOM 177 NH1 ARG A 11 -15.470 -4.691 0.597 1.00 0.00 N ATOM 178 NH2 ARG A 11 -15.649 -4.055 -1.607 1.00 0.00 N ATOM 0 H ARG A 11 -11.521 0.495 1.756 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.488 -1.146 2.939 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.850 -2.976 2.343 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.923 -1.692 2.865 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.411 -1.140 0.492 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.345 -2.431 -0.025 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -12.750 -4.086 1.186 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -13.811 -2.799 1.723 1.00 0.00 H new ATOM 0 HE ARG A 11 -13.619 -2.708 -1.136 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.988 -4.641 1.494 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -16.302 -5.272 0.497 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -15.305 -3.517 -2.402 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.481 -4.637 -1.706 1.00 0.00 H new ATOM 192 N ILE A 12 -9.366 -0.474 -0.234 1.00 0.00 N ATOM 193 CA ILE A 12 -8.524 -0.562 -1.417 1.00 0.00 C ATOM 194 C ILE A 12 -7.204 0.158 -1.164 1.00 0.00 C ATOM 195 O ILE A 12 -6.148 -0.268 -1.636 1.00 0.00 O ATOM 196 CB ILE A 12 -9.219 0.048 -2.656 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.532 -0.687 -2.945 1.00 0.00 C ATOM 198 CG2 ILE A 12 -8.300 -0.006 -3.870 1.00 0.00 C ATOM 199 CD1 ILE A 12 -11.307 -0.113 -4.113 1.00 0.00 C ATOM 0 H ILE A 12 -10.098 0.234 -0.290 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.339 -1.617 -1.619 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.444 1.093 -2.445 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.314 -1.736 -3.145 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -11.159 -0.656 -2.054 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.808 0.428 -4.731 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.390 0.558 -3.663 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -8.043 -1.043 -4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -12.224 -0.684 -4.257 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.557 0.928 -3.908 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.699 -0.169 -5.016 1.00 0.00 H new ATOM 211 N LEU A 13 -7.274 1.241 -0.391 1.00 0.00 N ATOM 212 CA LEU A 13 -6.089 1.999 -0.012 1.00 0.00 C ATOM 213 C LEU A 13 -5.088 1.115 0.726 1.00 0.00 C ATOM 214 O LEU A 13 -3.891 1.388 0.723 1.00 0.00 O ATOM 215 CB LEU A 13 -6.467 3.197 0.866 1.00 0.00 C ATOM 216 CG LEU A 13 -7.354 4.254 0.200 1.00 0.00 C ATOM 217 CD1 LEU A 13 -7.652 5.386 1.171 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.693 4.794 -1.058 1.00 0.00 C ATOM 0 H LEU A 13 -8.146 1.613 -0.014 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.624 2.365 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.979 2.826 1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.550 3.679 1.205 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.295 3.783 -0.083 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.283 6.128 0.682 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.169 4.989 2.045 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.718 5.853 1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.339 5.543 -1.516 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.737 5.249 -0.800 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.529 3.978 -1.762 1.00 0.00 H new ATOM 230 N ILE A 14 -5.586 0.048 1.344 1.00 0.00 N ATOM 231 CA ILE A 14 -4.736 -0.902 2.052 1.00 0.00 C ATOM 232 C ILE A 14 -3.788 -1.603 1.081 1.00 0.00 C ATOM 233 O ILE A 14 -2.589 -1.699 1.330 1.00 0.00 O ATOM 234 CB ILE A 14 -5.577 -1.961 2.795 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.559 -1.279 3.752 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.671 -2.922 3.556 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.525 -2.236 4.412 1.00 0.00 C ATOM 0 H ILE A 14 -6.580 -0.181 1.368 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.156 -0.338 2.783 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.146 -2.533 2.062 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.996 -0.755 4.524 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.125 -0.526 3.203 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.280 -3.663 4.075 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.005 -3.426 2.856 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.079 -2.366 4.283 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.189 -1.682 5.075 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.115 -2.742 3.648 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.968 -2.974 4.989 1.00 0.00 H new ATOM 249 N PHE A 15 -4.333 -2.069 -0.034 1.00 0.00 N ATOM 250 CA PHE A 15 -3.540 -2.749 -1.053 1.00 0.00 C ATOM 251 C PHE A 15 -2.513 -1.794 -1.642 1.00 0.00 C ATOM 252 O PHE A 15 -1.361 -2.163 -1.880 1.00 0.00 O ATOM 253 CB PHE A 15 -4.444 -3.291 -2.162 1.00 0.00 C ATOM 254 CG PHE A 15 -5.430 -4.319 -1.687 1.00 0.00 C ATOM 255 CD1 PHE A 15 -6.647 -3.933 -1.150 1.00 0.00 C ATOM 256 CD2 PHE A 15 -5.140 -5.669 -1.776 1.00 0.00 C ATOM 257 CE1 PHE A 15 -7.556 -4.874 -0.711 1.00 0.00 C ATOM 258 CE2 PHE A 15 -6.045 -6.615 -1.339 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.256 -6.217 -0.807 1.00 0.00 C ATOM 0 H PHE A 15 -5.325 -1.989 -0.258 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.021 -3.585 -0.585 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.987 -2.461 -2.614 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.823 -3.729 -2.943 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -6.887 -2.883 -1.074 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.195 -5.986 -2.192 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.501 -4.559 -0.293 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.806 -7.666 -1.413 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.967 -6.956 -0.467 1.00 0.00 H new ATOM 269 N LEU A 16 -2.943 -0.556 -1.860 1.00 0.00 N ATOM 270 CA LEU A 16 -2.059 0.485 -2.368 1.00 0.00 C ATOM 271 C LEU A 16 -0.973 0.789 -1.348 1.00 0.00 C ATOM 272 O LEU A 16 0.180 1.010 -1.700 1.00 0.00 O ATOM 273 CB LEU A 16 -2.852 1.755 -2.678 1.00 0.00 C ATOM 274 CG LEU A 16 -4.104 1.544 -3.528 1.00 0.00 C ATOM 275 CD1 LEU A 16 -4.798 2.870 -3.785 1.00 0.00 C ATOM 276 CD2 LEU A 16 -3.756 0.858 -4.842 1.00 0.00 C ATOM 0 H LEU A 16 -3.901 -0.249 -1.692 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.596 0.129 -3.288 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.144 2.221 -1.737 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.197 2.458 -3.192 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.787 0.896 -2.978 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.688 2.703 -4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.086 3.320 -2.835 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.119 3.540 -4.313 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.663 0.718 -5.431 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.053 1.476 -5.400 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.303 -0.112 -4.637 1.00 0.00 H new ATOM 288 N LEU A 17 -1.358 0.788 -0.080 1.00 0.00 N ATOM 289 CA LEU A 17 -0.426 1.003 1.018 1.00 0.00 C ATOM 290 C LEU A 17 0.667 -0.058 1.015 1.00 0.00 C ATOM 291 O LEU A 17 1.857 0.261 1.081 1.00 0.00 O ATOM 292 CB LEU A 17 -1.180 0.978 2.349 1.00 0.00 C ATOM 293 CG LEU A 17 -0.314 1.128 3.595 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.446 2.442 3.556 1.00 0.00 C ATOM 295 CD2 LEU A 17 -1.174 1.041 4.844 1.00 0.00 C ATOM 0 H LEU A 17 -2.322 0.639 0.216 1.00 0.00 H new ATOM 0 HA LEU A 17 0.044 1.978 0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.920 1.779 2.343 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.728 0.038 2.419 1.00 0.00 H new ATOM 0 HG LEU A 17 0.412 0.315 3.619 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.060 2.534 4.452 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.086 2.466 2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.261 3.270 3.514 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.545 1.149 5.727 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.919 1.837 4.829 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.677 0.074 4.873 1.00 0.00 H new ATOM 307 N GLU A 18 0.255 -1.318 0.925 1.00 0.00 N ATOM 308 CA GLU A 18 1.195 -2.436 0.879 1.00 0.00 C ATOM 309 C GLU A 18 2.101 -2.335 -0.343 1.00 0.00 C ATOM 310 O GLU A 18 3.223 -2.845 -0.346 1.00 0.00 O ATOM 311 CB GLU A 18 0.454 -3.774 0.870 1.00 0.00 C ATOM 312 CG GLU A 18 -0.469 -3.968 2.061 1.00 0.00 C ATOM 313 CD GLU A 18 -0.890 -5.411 2.244 1.00 0.00 C ATOM 314 OE1 GLU A 18 -1.782 -5.880 1.510 1.00 0.00 O ATOM 315 OE2 GLU A 18 -0.320 -6.089 3.126 1.00 0.00 O ATOM 0 H GLU A 18 -0.726 -1.593 0.882 1.00 0.00 H new ATOM 0 HA GLU A 18 1.812 -2.386 1.776 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.130 -3.850 -0.047 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.184 -4.583 0.851 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.033 -3.623 2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.356 -3.348 1.933 1.00 0.00 H new ATOM 322 N PHE A 19 1.609 -1.679 -1.383 1.00 0.00 N ATOM 323 CA PHE A 19 2.402 -1.435 -2.573 1.00 0.00 C ATOM 324 C PHE A 19 3.399 -0.309 -2.315 1.00 0.00 C ATOM 325 O PHE A 19 4.586 -0.444 -2.596 1.00 0.00 O ATOM 326 CB PHE A 19 1.490 -1.081 -3.754 1.00 0.00 C ATOM 327 CG PHE A 19 2.223 -0.891 -5.051 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.492 -1.973 -5.874 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.642 0.368 -5.448 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.168 -1.802 -7.066 1.00 0.00 C ATOM 331 CE2 PHE A 19 3.317 0.545 -6.638 1.00 0.00 C ATOM 332 CZ PHE A 19 3.581 -0.541 -7.449 1.00 0.00 C ATOM 0 H PHE A 19 0.661 -1.306 -1.424 1.00 0.00 H new ATOM 0 HA PHE A 19 2.954 -2.341 -2.821 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.749 -1.871 -3.878 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.945 -0.167 -3.519 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.169 -2.961 -5.580 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.438 1.221 -4.818 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.373 -2.653 -7.698 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.639 1.532 -6.935 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.109 -0.405 -8.381 1.00 0.00 H new ATOM 342 N LEU A 20 2.909 0.785 -1.744 1.00 0.00 N ATOM 343 CA LEU A 20 3.722 1.974 -1.501 1.00 0.00 C ATOM 344 C LEU A 20 4.891 1.691 -0.563 1.00 0.00 C ATOM 345 O LEU A 20 5.989 2.207 -0.768 1.00 0.00 O ATOM 346 CB LEU A 20 2.857 3.096 -0.925 1.00 0.00 C ATOM 347 CG LEU A 20 1.727 3.578 -1.837 1.00 0.00 C ATOM 348 CD1 LEU A 20 0.843 4.569 -1.102 1.00 0.00 C ATOM 349 CD2 LEU A 20 2.286 4.201 -3.109 1.00 0.00 C ATOM 0 H LEU A 20 1.940 0.874 -1.437 1.00 0.00 H new ATOM 0 HA LEU A 20 4.136 2.283 -2.461 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.424 2.754 0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.499 3.944 -0.689 1.00 0.00 H new ATOM 0 HG LEU A 20 1.123 2.716 -2.120 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.043 4.903 -1.763 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.411 4.089 -0.224 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.439 5.427 -0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.464 4.536 -3.742 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.916 5.052 -2.851 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.879 3.461 -3.646 1.00 0.00 H new ATOM 361 N LEU A 21 4.670 0.862 0.455 1.00 0.00 N ATOM 362 CA LEU A 21 5.722 0.564 1.427 1.00 0.00 C ATOM 363 C LEU A 21 6.817 -0.308 0.815 1.00 0.00 C ATOM 364 O LEU A 21 7.859 -0.534 1.428 1.00 0.00 O ATOM 365 CB LEU A 21 5.142 -0.079 2.696 1.00 0.00 C ATOM 366 CG LEU A 21 4.310 -1.349 2.504 1.00 0.00 C ATOM 367 CD1 LEU A 21 5.195 -2.575 2.334 1.00 0.00 C ATOM 368 CD2 LEU A 21 3.360 -1.540 3.677 1.00 0.00 C ATOM 0 H LEU A 21 3.783 0.389 0.628 1.00 0.00 H new ATOM 0 HA LEU A 21 6.180 1.510 1.715 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.968 -0.312 3.368 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.521 0.662 3.200 1.00 0.00 H new ATOM 0 HG LEU A 21 3.727 -1.231 1.591 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.571 -3.459 2.200 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.833 -2.445 1.459 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.816 -2.701 3.221 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.775 -2.447 3.527 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.934 -1.627 4.600 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.690 -0.683 3.746 1.00 0.00 H new ATOM 380 N ASP A 22 6.568 -0.811 -0.383 1.00 0.00 N ATOM 381 CA ASP A 22 7.580 -1.550 -1.130 1.00 0.00 C ATOM 382 C ASP A 22 8.122 -0.686 -2.258 1.00 0.00 C ATOM 383 O ASP A 22 9.323 -0.660 -2.524 1.00 0.00 O ATOM 384 CB ASP A 22 6.994 -2.839 -1.703 1.00 0.00 C ATOM 385 CG ASP A 22 8.026 -3.651 -2.462 1.00 0.00 C ATOM 386 OD1 ASP A 22 8.790 -4.398 -1.814 1.00 0.00 O ATOM 387 OD2 ASP A 22 8.084 -3.543 -3.706 1.00 0.00 O ATOM 0 H ASP A 22 5.672 -0.722 -0.862 1.00 0.00 H new ATOM 0 HA ASP A 22 8.391 -1.810 -0.450 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.585 -3.442 -0.892 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.166 -2.595 -2.368 1.00 0.00 H new ATOM 392 N PHE A 23 7.216 0.036 -2.899 1.00 0.00 N ATOM 393 CA PHE A 23 7.542 0.918 -4.017 1.00 0.00 C ATOM 394 C PHE A 23 8.434 2.073 -3.562 1.00 0.00 C ATOM 395 O PHE A 23 9.076 2.737 -4.378 1.00 0.00 O ATOM 396 CB PHE A 23 6.243 1.458 -4.615 1.00 0.00 C ATOM 397 CG PHE A 23 6.396 2.111 -5.959 1.00 0.00 C ATOM 398 CD1 PHE A 23 6.759 1.366 -7.069 1.00 0.00 C ATOM 399 CD2 PHE A 23 6.164 3.469 -6.114 1.00 0.00 C ATOM 400 CE1 PHE A 23 6.891 1.961 -8.309 1.00 0.00 C ATOM 401 CE2 PHE A 23 6.292 4.070 -7.353 1.00 0.00 C ATOM 402 CZ PHE A 23 6.656 3.315 -8.450 1.00 0.00 C ATOM 0 H PHE A 23 6.225 0.029 -2.659 1.00 0.00 H new ATOM 0 HA PHE A 23 8.091 0.352 -4.770 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.531 0.638 -4.704 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.812 2.181 -3.922 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.941 0.307 -6.964 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.880 4.064 -5.258 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.177 1.369 -9.166 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.107 5.128 -7.462 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.757 3.783 -9.418 1.00 0.00 H new ATOM 412 N CYS A 24 8.471 2.298 -2.254 1.00 0.00 N ATOM 413 CA CYS A 24 9.295 3.351 -1.663 1.00 0.00 C ATOM 414 C CYS A 24 10.780 3.097 -1.906 1.00 0.00 C ATOM 415 O CYS A 24 11.613 3.980 -1.705 1.00 0.00 O ATOM 416 CB CYS A 24 9.029 3.442 -0.163 1.00 0.00 C ATOM 417 SG CYS A 24 9.511 1.965 0.758 1.00 0.00 S ATOM 0 H CYS A 24 7.934 1.760 -1.574 1.00 0.00 H new ATOM 0 HA CYS A 24 9.027 4.293 -2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.566 4.301 0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.967 3.627 -0.003 1.00 0.00 H new ATOM 0 HG CYS A 24 9.250 2.136 2.020 1.00 0.00 H new ATOM 423 N THR A 25 11.103 1.882 -2.333 1.00 0.00 N ATOM 424 CA THR A 25 12.477 1.520 -2.650 1.00 0.00 C ATOM 425 C THR A 25 12.980 2.279 -3.876 1.00 0.00 C ATOM 426 O THR A 25 14.186 2.361 -4.114 1.00 0.00 O ATOM 427 CB THR A 25 12.619 0.004 -2.889 1.00 0.00 C ATOM 428 OG1 THR A 25 11.627 -0.441 -3.824 1.00 0.00 O ATOM 429 CG2 THR A 25 12.482 -0.769 -1.585 1.00 0.00 C ATOM 0 H THR A 25 10.428 1.129 -2.468 1.00 0.00 H new ATOM 0 HA THR A 25 13.085 1.797 -1.789 1.00 0.00 H new ATOM 0 HB THR A 25 13.612 -0.184 -3.298 1.00 0.00 H new ATOM 0 HG1 THR A 25 10.858 -0.803 -3.337 1.00 0.00 H new ATOM 0 HG21 THR A 25 12.586 -1.836 -1.782 1.00 0.00 H new ATOM 0 HG22 THR A 25 13.259 -0.451 -0.890 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.503 -0.575 -1.148 1.00 0.00 H new ATOM 437 N GLY A 26 12.050 2.838 -4.645 1.00 0.00 N ATOM 438 CA GLY A 26 12.416 3.613 -5.811 1.00 0.00 C ATOM 439 C GLY A 26 13.061 2.757 -6.873 1.00 0.00 C ATOM 440 O GLY A 26 12.469 1.782 -7.342 1.00 0.00 O ATOM 0 H GLY A 26 11.046 2.766 -4.478 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.528 4.094 -6.221 1.00 0.00 H new ATOM 0 HA3 GLY A 26 13.102 4.408 -5.518 1.00 0.00 H new ATOM 444 N GLU A 27 14.271 3.125 -7.257 1.00 0.00 N ATOM 445 CA GLU A 27 15.071 2.299 -8.141 1.00 0.00 C ATOM 446 C GLU A 27 15.744 1.219 -7.311 1.00 0.00 C ATOM 447 O GLU A 27 15.552 0.026 -7.531 1.00 0.00 O ATOM 448 CB GLU A 27 16.132 3.146 -8.847 1.00 0.00 C ATOM 449 CG GLU A 27 15.577 4.371 -9.558 1.00 0.00 C ATOM 450 CD GLU A 27 14.699 4.016 -10.737 1.00 0.00 C ATOM 451 OE1 GLU A 27 15.248 3.712 -11.815 1.00 0.00 O ATOM 452 OE2 GLU A 27 13.461 4.050 -10.594 1.00 0.00 O ATOM 0 H GLU A 27 14.721 3.994 -6.969 1.00 0.00 H new ATOM 0 HA GLU A 27 14.432 1.848 -8.900 1.00 0.00 H new ATOM 0 HB2 GLU A 27 16.871 3.469 -8.114 1.00 0.00 H new ATOM 0 HB3 GLU A 27 16.654 2.523 -9.573 1.00 0.00 H new ATOM 0 HG2 GLU A 27 15.002 4.968 -8.849 1.00 0.00 H new ATOM 0 HG3 GLU A 27 16.404 4.992 -9.901 1.00 0.00 H new ATOM 459 N ASP A 28 16.520 1.669 -6.335 1.00 0.00 N ATOM 460 CA ASP A 28 17.187 0.791 -5.387 1.00 0.00 C ATOM 461 C ASP A 28 17.737 1.646 -4.253 1.00 0.00 C ATOM 462 O ASP A 28 18.920 1.602 -3.925 1.00 0.00 O ATOM 463 CB ASP A 28 18.312 0.002 -6.069 1.00 0.00 C ATOM 464 CG ASP A 28 18.840 -1.130 -5.209 1.00 0.00 C ATOM 465 OD1 ASP A 28 18.230 -2.220 -5.213 1.00 0.00 O ATOM 466 OD2 ASP A 28 19.871 -0.943 -4.530 1.00 0.00 O ATOM 0 H ASP A 28 16.705 2.660 -6.179 1.00 0.00 H new ATOM 0 HA ASP A 28 16.477 0.064 -4.994 1.00 0.00 H new ATOM 0 HB2 ASP A 28 17.945 -0.404 -7.011 1.00 0.00 H new ATOM 0 HB3 ASP A 28 19.130 0.680 -6.311 1.00 0.00 H new ATOM 471 N SER A 29 16.865 2.460 -3.685 1.00 0.00 N ATOM 472 CA SER A 29 17.261 3.398 -2.650 1.00 0.00 C ATOM 473 C SER A 29 16.482 3.160 -1.360 1.00 0.00 C ATOM 474 O SER A 29 15.453 2.475 -1.355 1.00 0.00 O ATOM 475 CB SER A 29 17.045 4.825 -3.157 1.00 0.00 C ATOM 476 OG SER A 29 15.782 4.952 -3.795 1.00 0.00 O ATOM 0 H SER A 29 15.874 2.490 -3.924 1.00 0.00 H new ATOM 0 HA SER A 29 18.317 3.249 -2.423 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.107 5.524 -2.323 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.838 5.091 -3.856 1.00 0.00 H new ATOM 0 HG SER A 29 15.665 5.873 -4.109 1.00 0.00 H new ATOM 482 N VAL A 30 16.988 3.713 -0.264 1.00 0.00 N ATOM 483 CA VAL A 30 16.341 3.591 1.035 1.00 0.00 C ATOM 484 C VAL A 30 16.227 4.975 1.673 1.00 0.00 C ATOM 485 O VAL A 30 16.588 5.183 2.836 1.00 0.00 O ATOM 486 CB VAL A 30 17.126 2.646 1.980 1.00 0.00 C ATOM 487 CG1 VAL A 30 16.270 2.232 3.169 1.00 0.00 C ATOM 488 CG2 VAL A 30 17.632 1.420 1.233 1.00 0.00 C ATOM 0 H VAL A 30 17.852 4.255 -0.251 1.00 0.00 H new ATOM 0 HA VAL A 30 15.351 3.162 0.882 1.00 0.00 H new ATOM 0 HB VAL A 30 17.990 3.195 2.355 1.00 0.00 H new ATOM 0 HG11 VAL A 30 16.843 1.569 3.817 1.00 0.00 H new ATOM 0 HG12 VAL A 30 15.972 3.118 3.729 1.00 0.00 H new ATOM 0 HG13 VAL A 30 15.381 1.712 2.813 1.00 0.00 H new ATOM 0 HG21 VAL A 30 18.179 0.775 1.921 1.00 0.00 H new ATOM 0 HG22 VAL A 30 16.786 0.873 0.817 1.00 0.00 H new ATOM 0 HG23 VAL A 30 18.294 1.733 0.426 1.00 0.00 H new ATOM 498 N ASP A 31 15.729 5.925 0.898 1.00 0.00 N ATOM 499 CA ASP A 31 15.667 7.315 1.332 1.00 0.00 C ATOM 500 C ASP A 31 14.364 7.617 2.053 1.00 0.00 C ATOM 501 O ASP A 31 13.274 7.366 1.531 1.00 0.00 O ATOM 502 CB ASP A 31 15.822 8.269 0.143 1.00 0.00 C ATOM 503 CG ASP A 31 17.226 8.284 -0.425 1.00 0.00 C ATOM 504 OD1 ASP A 31 18.072 9.046 0.090 1.00 0.00 O ATOM 505 OD2 ASP A 31 17.492 7.535 -1.390 1.00 0.00 O ATOM 0 H ASP A 31 15.360 5.760 -0.039 1.00 0.00 H new ATOM 0 HA ASP A 31 16.494 7.468 2.026 1.00 0.00 H new ATOM 0 HB2 ASP A 31 15.122 7.980 -0.641 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.552 9.278 0.456 1.00 0.00 H new ATOM 510 N GLY A 32 14.486 8.143 3.261 1.00 0.00 N ATOM 511 CA GLY A 32 13.332 8.616 3.992 1.00 0.00 C ATOM 512 C GLY A 32 12.660 7.536 4.808 1.00 0.00 C ATOM 513 O GLY A 32 12.782 7.515 6.036 1.00 0.00 O ATOM 0 H GLY A 32 15.374 8.251 3.752 1.00 0.00 H new ATOM 0 HA2 GLY A 32 13.637 9.426 4.654 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.611 9.033 3.289 1.00 0.00 H new ATOM 517 N LYS A 33 11.970 6.625 4.120 1.00 0.00 N ATOM 518 CA LYS A 33 11.119 5.630 4.773 1.00 0.00 C ATOM 519 C LYS A 33 10.054 6.333 5.611 1.00 0.00 C ATOM 520 O LYS A 33 9.805 5.971 6.761 1.00 0.00 O ATOM 521 CB LYS A 33 11.943 4.679 5.652 1.00 0.00 C ATOM 522 CG LYS A 33 12.859 3.750 4.870 1.00 0.00 C ATOM 523 CD LYS A 33 13.759 2.941 5.796 1.00 0.00 C ATOM 524 CE LYS A 33 12.964 2.063 6.753 1.00 0.00 C ATOM 525 NZ LYS A 33 12.184 1.015 6.042 1.00 0.00 N ATOM 0 H LYS A 33 11.985 6.556 3.102 1.00 0.00 H new ATOM 0 HA LYS A 33 10.637 5.033 3.999 1.00 0.00 H new ATOM 0 HB2 LYS A 33 12.545 5.269 6.343 1.00 0.00 H new ATOM 0 HB3 LYS A 33 11.263 4.078 6.256 1.00 0.00 H new ATOM 0 HG2 LYS A 33 12.259 3.073 4.262 1.00 0.00 H new ATOM 0 HG3 LYS A 33 13.473 4.335 4.185 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.422 2.315 5.199 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.391 3.620 6.369 1.00 0.00 H new ATOM 0 HE2 LYS A 33 13.646 1.589 7.459 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.285 2.686 7.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.727 0.391 6.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.457 1.465 5.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.822 0.456 5.441 1.00 0.00 H new ATOM 539 N LYS A 34 9.435 7.347 5.016 1.00 0.00 N ATOM 540 CA LYS A 34 8.479 8.189 5.725 1.00 0.00 C ATOM 541 C LYS A 34 7.181 7.444 6.018 1.00 0.00 C ATOM 542 O LYS A 34 6.550 7.663 7.053 1.00 0.00 O ATOM 543 CB LYS A 34 8.188 9.457 4.915 1.00 0.00 C ATOM 544 CG LYS A 34 7.581 9.188 3.544 1.00 0.00 C ATOM 545 CD LYS A 34 7.389 10.468 2.746 1.00 0.00 C ATOM 546 CE LYS A 34 8.716 11.153 2.451 1.00 0.00 C ATOM 547 NZ LYS A 34 8.541 12.370 1.619 1.00 0.00 N ATOM 0 H LYS A 34 9.579 7.606 4.040 1.00 0.00 H new ATOM 0 HA LYS A 34 8.926 8.466 6.680 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.509 10.092 5.484 1.00 0.00 H new ATOM 0 HB3 LYS A 34 9.115 10.016 4.788 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.227 8.508 2.989 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.620 8.688 3.665 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.881 10.240 1.809 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.743 11.149 3.301 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.202 11.422 3.389 1.00 0.00 H new ATOM 0 HE3 LYS A 34 9.378 10.455 1.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.469 12.806 1.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.101 12.111 0.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.930 13.047 2.119 1.00 0.00 H new ATOM 561 N ARG A 35 6.784 6.566 5.111 1.00 0.00 N ATOM 562 CA ARG A 35 5.534 5.843 5.254 1.00 0.00 C ATOM 563 C ARG A 35 5.797 4.345 5.327 1.00 0.00 C ATOM 564 O ARG A 35 5.846 3.653 4.307 1.00 0.00 O ATOM 565 CB ARG A 35 4.596 6.175 4.090 1.00 0.00 C ATOM 566 CG ARG A 35 3.170 5.690 4.294 1.00 0.00 C ATOM 567 CD ARG A 35 2.255 6.161 3.174 1.00 0.00 C ATOM 568 NE ARG A 35 2.264 7.618 3.037 1.00 0.00 N ATOM 569 CZ ARG A 35 1.302 8.322 2.444 1.00 0.00 C ATOM 570 NH1 ARG A 35 0.232 7.714 1.949 1.00 0.00 N ATOM 571 NH2 ARG A 35 1.411 9.639 2.350 1.00 0.00 N ATOM 0 H ARG A 35 7.311 6.338 4.268 1.00 0.00 H new ATOM 0 HA ARG A 35 5.052 6.151 6.182 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.585 7.255 3.941 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.994 5.731 3.177 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.158 4.601 4.341 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.794 6.054 5.250 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.568 5.706 2.234 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.238 5.821 3.369 1.00 0.00 H new ATOM 0 HE ARG A 35 3.060 8.128 3.421 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.142 6.701 2.021 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.501 8.260 1.496 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.231 10.111 2.731 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.675 10.181 1.896 1.00 0.00 H new ATOM 585 N GLN A 36 5.985 3.853 6.539 1.00 0.00 N ATOM 586 CA GLN A 36 6.251 2.442 6.762 1.00 0.00 C ATOM 587 C GLN A 36 5.215 1.841 7.708 1.00 0.00 C ATOM 588 O GLN A 36 5.295 2.090 8.927 1.00 0.00 O ATOM 589 CB GLN A 36 7.670 2.243 7.303 1.00 0.00 C ATOM 590 CG GLN A 36 8.048 3.198 8.425 1.00 0.00 C ATOM 591 CD GLN A 36 9.429 2.925 8.980 1.00 0.00 C ATOM 592 OE1 GLN A 36 10.424 3.465 8.497 1.00 0.00 O ATOM 593 NE2 GLN A 36 9.499 2.083 9.997 1.00 0.00 N ATOM 594 OXT GLN A 36 4.323 1.115 7.223 1.00 0.00 O ATOM 0 H GLN A 36 5.958 4.415 7.390 1.00 0.00 H new ATOM 0 HA GLN A 36 6.176 1.921 5.808 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.769 1.219 7.663 1.00 0.00 H new ATOM 0 HB3 GLN A 36 8.379 2.363 6.484 1.00 0.00 H new ATOM 0 HG2 GLN A 36 8.005 4.222 8.055 1.00 0.00 H new ATOM 0 HG3 GLN A 36 7.315 3.118 9.228 1.00 0.00 H new ATOM 0 HE21 GLN A 36 8.649 1.658 10.367 1.00 0.00 H new ATOM 0 HE22 GLN A 36 10.403 1.859 10.412 1.00 0.00 H new TER 603 GLN A 36