USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 500 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 7 THR OG1 : rot -156:sc= 0.232 USER MOD Set 1.2: A 65 THR OG1 : rot 180:sc= 0.221 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 168:sc= 1.11 (180deg=0.608) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0305 USER MOD Single : A 3 HIS : no HE2:sc= 0.173 K(o=0.17,f=-1.8) USER MOD Single : A 5 LYS NZ :NH3+ 175:sc= 1.23 (180deg=1.18) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0987 USER MOD Single : A 17 HIS : no HD1:sc= -0.0125 X(o=-0.012,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -143:sc= 1.19 (180deg=0.275) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.207 USER MOD Single : A 34 SER OG : rot 180:sc=-0.00465 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= -1.03 USER MOD Single : A 41 GLN : amide:sc= -0.426 K(o=-0.43,f=-2.6) USER MOD Single : A 48 THR OG1 : rot 87:sc= 1.02 USER MOD Single : A 49 SER OG : rot 180:sc= -0.166 USER MOD Single : A 54 THR OG1 : rot -88:sc= 1.25 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.491 3.022 -0.595 1.00 0.00 N ATOM 2 CA MET A 1 3.022 1.858 -1.329 1.00 0.00 C ATOM 3 C MET A 1 2.028 1.409 -2.398 1.00 0.00 C ATOM 4 O MET A 1 1.866 2.075 -3.421 1.00 0.00 O ATOM 5 CB MET A 1 3.311 0.714 -0.349 1.00 0.00 C ATOM 6 CG MET A 1 4.730 0.174 -0.428 1.00 0.00 C ATOM 7 SD MET A 1 5.973 1.472 -0.590 1.00 0.00 S ATOM 8 CE MET A 1 7.377 0.506 -1.142 1.00 0.00 C ATOM 0 H1 MET A 1 3.070 3.192 0.252 1.00 0.00 H new ATOM 0 H2 MET A 1 2.519 3.861 -1.208 1.00 0.00 H new ATOM 0 H3 MET A 1 1.509 2.834 -0.310 1.00 0.00 H new ATOM 0 HA MET A 1 3.952 2.141 -1.822 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.122 1.063 0.666 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.612 -0.100 -0.541 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.940 -0.412 0.467 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.808 -0.504 -1.278 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.235 1.162 -1.290 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.620 -0.245 -0.390 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.132 0.012 -2.082 1.00 0.00 H new ATOM 20 N THR A 2 1.338 0.302 -2.146 1.00 0.00 N ATOM 21 CA THR A 2 0.432 -0.274 -3.128 1.00 0.00 C ATOM 22 C THR A 2 -1.020 0.105 -2.861 1.00 0.00 C ATOM 23 O THR A 2 -1.943 -0.542 -3.360 1.00 0.00 O ATOM 24 CB THR A 2 0.557 -1.804 -3.141 1.00 0.00 C ATOM 25 OG1 THR A 2 1.387 -2.219 -2.051 1.00 0.00 O ATOM 26 CG2 THR A 2 1.149 -2.293 -4.455 1.00 0.00 C ATOM 0 H THR A 2 1.390 -0.214 -1.268 1.00 0.00 H new ATOM 0 HA THR A 2 0.718 0.132 -4.098 1.00 0.00 H new ATOM 0 HB THR A 2 -0.438 -2.236 -3.036 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.468 -3.196 -2.055 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.226 -3.380 -4.437 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.505 -1.989 -5.280 1.00 0.00 H new ATOM 0 HG23 THR A 2 2.140 -1.861 -4.591 1.00 0.00 H new ATOM 34 N HIS A 3 -1.232 1.142 -2.066 1.00 0.00 N ATOM 35 CA HIS A 3 -2.576 1.621 -1.795 1.00 0.00 C ATOM 36 C HIS A 3 -2.666 3.086 -2.180 1.00 0.00 C ATOM 37 O HIS A 3 -1.714 3.844 -1.982 1.00 0.00 O ATOM 38 CB HIS A 3 -2.940 1.429 -0.318 1.00 0.00 C ATOM 39 CG HIS A 3 -2.853 0.006 0.154 1.00 0.00 C ATOM 40 ND1 HIS A 3 -2.973 -1.082 -0.687 1.00 0.00 N ATOM 41 CD2 HIS A 3 -2.646 -0.505 1.389 1.00 0.00 C ATOM 42 CE1 HIS A 3 -2.846 -2.193 0.012 1.00 0.00 C ATOM 43 NE2 HIS A 3 -2.645 -1.874 1.275 1.00 0.00 N ATOM 0 H HIS A 3 -0.492 1.666 -1.599 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.287 1.044 -2.386 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -2.278 2.044 0.291 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.954 1.794 -0.154 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -3.135 -1.034 -1.693 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.507 0.060 2.299 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -2.898 -3.196 -0.384 1.00 0.00 H new ATOM 52 N LEU A 4 -3.791 3.489 -2.744 1.00 0.00 N ATOM 53 CA LEU A 4 -3.920 4.843 -3.254 1.00 0.00 C ATOM 54 C LEU A 4 -5.026 5.597 -2.546 1.00 0.00 C ATOM 55 O LEU A 4 -5.894 5.004 -1.905 1.00 0.00 O ATOM 56 CB LEU A 4 -4.173 4.848 -4.770 1.00 0.00 C ATOM 57 CG LEU A 4 -4.457 3.487 -5.402 1.00 0.00 C ATOM 58 CD1 LEU A 4 -5.671 3.576 -6.312 1.00 0.00 C ATOM 59 CD2 LEU A 4 -3.244 2.996 -6.179 1.00 0.00 C ATOM 0 H LEU A 4 -4.620 2.906 -2.860 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.974 5.348 -3.057 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.017 5.506 -4.976 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.303 5.282 -5.263 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.667 2.771 -4.608 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.864 2.600 -6.757 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.539 3.888 -5.731 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.482 4.304 -7.101 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.465 2.025 -6.622 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.004 3.709 -6.968 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.393 2.902 -5.504 1.00 0.00 H new ATOM 71 N LYS A 5 -4.970 6.909 -2.653 1.00 0.00 N ATOM 72 CA LYS A 5 -6.006 7.772 -2.136 1.00 0.00 C ATOM 73 C LYS A 5 -6.864 8.265 -3.289 1.00 0.00 C ATOM 74 O LYS A 5 -6.342 8.747 -4.299 1.00 0.00 O ATOM 75 CB LYS A 5 -5.387 8.963 -1.402 1.00 0.00 C ATOM 76 CG LYS A 5 -6.098 9.326 -0.111 1.00 0.00 C ATOM 77 CD LYS A 5 -5.784 10.752 0.313 1.00 0.00 C ATOM 78 CE LYS A 5 -4.336 10.903 0.755 1.00 0.00 C ATOM 79 NZ LYS A 5 -4.156 10.571 2.193 1.00 0.00 N ATOM 0 H LYS A 5 -4.201 7.406 -3.103 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.622 7.213 -1.432 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.344 8.738 -1.180 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.393 9.829 -2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.174 9.212 -0.242 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.798 8.636 0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.984 11.430 -0.516 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.446 11.043 1.129 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.703 10.253 0.151 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.007 11.926 0.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.145 10.604 2.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.673 11.260 2.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.524 9.616 2.378 1.00 0.00 H new ATOM 93 N ILE A 6 -8.167 8.129 -3.152 1.00 0.00 N ATOM 94 CA ILE A 6 -9.082 8.584 -4.176 1.00 0.00 C ATOM 95 C ILE A 6 -9.182 10.104 -4.135 1.00 0.00 C ATOM 96 O ILE A 6 -9.116 10.715 -3.066 1.00 0.00 O ATOM 97 CB ILE A 6 -10.481 7.920 -4.032 1.00 0.00 C ATOM 98 CG1 ILE A 6 -10.945 7.374 -5.385 1.00 0.00 C ATOM 99 CG2 ILE A 6 -11.523 8.879 -3.463 1.00 0.00 C ATOM 100 CD1 ILE A 6 -10.018 6.327 -5.962 1.00 0.00 C ATOM 0 H ILE A 6 -8.616 7.706 -2.340 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.691 8.283 -5.148 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.380 7.099 -3.323 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -11.941 6.945 -5.273 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.032 8.200 -6.091 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.482 8.368 -3.382 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -11.207 9.216 -2.476 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.625 9.739 -4.124 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -10.408 5.984 -6.921 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.027 6.758 -6.106 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.950 5.483 -5.275 1.00 0.00 H new ATOM 112 N THR A 7 -9.308 10.710 -5.297 1.00 0.00 N ATOM 113 CA THR A 7 -9.352 12.143 -5.401 1.00 0.00 C ATOM 114 C THR A 7 -10.292 12.525 -6.530 1.00 0.00 C ATOM 115 O THR A 7 -10.677 11.675 -7.335 1.00 0.00 O ATOM 116 CB THR A 7 -7.942 12.718 -5.648 1.00 0.00 C ATOM 117 OG1 THR A 7 -7.038 11.665 -6.021 1.00 0.00 O ATOM 118 CG2 THR A 7 -7.416 13.405 -4.400 1.00 0.00 C ATOM 0 H THR A 7 -9.382 10.221 -6.189 1.00 0.00 H new ATOM 0 HA THR A 7 -9.719 12.563 -4.464 1.00 0.00 H new ATOM 0 HB THR A 7 -8.011 13.448 -6.455 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.119 11.932 -5.810 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.421 13.803 -4.596 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.085 14.220 -4.124 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.364 12.685 -3.583 1.00 0.00 H new ATOM 126 N GLY A 8 -10.680 13.780 -6.585 1.00 0.00 N ATOM 127 CA GLY A 8 -11.644 14.193 -7.577 1.00 0.00 C ATOM 128 C GLY A 8 -13.058 14.173 -7.030 1.00 0.00 C ATOM 129 O GLY A 8 -13.944 14.854 -7.547 1.00 0.00 O ATOM 0 H GLY A 8 -10.349 14.520 -5.966 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -11.402 15.198 -7.923 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -11.580 13.534 -8.443 1.00 0.00 H new ATOM 133 N MET A 9 -13.259 13.380 -5.981 1.00 0.00 N ATOM 134 CA MET A 9 -14.545 13.279 -5.305 1.00 0.00 C ATOM 135 C MET A 9 -14.325 12.842 -3.860 1.00 0.00 C ATOM 136 O MET A 9 -13.191 12.562 -3.470 1.00 0.00 O ATOM 137 CB MET A 9 -15.473 12.317 -6.035 1.00 0.00 C ATOM 138 CG MET A 9 -16.737 12.991 -6.544 1.00 0.00 C ATOM 139 SD MET A 9 -17.778 13.601 -5.202 1.00 0.00 S ATOM 140 CE MET A 9 -18.621 14.961 -6.009 1.00 0.00 C ATOM 0 H MET A 9 -12.532 12.789 -5.577 1.00 0.00 H new ATOM 0 HA MET A 9 -15.026 14.257 -5.309 1.00 0.00 H new ATOM 0 HB2 MET A 9 -14.940 11.872 -6.875 1.00 0.00 H new ATOM 0 HB3 MET A 9 -15.746 11.503 -5.364 1.00 0.00 H new ATOM 0 HG2 MET A 9 -16.466 13.821 -7.196 1.00 0.00 H new ATOM 0 HG3 MET A 9 -17.305 12.284 -7.148 1.00 0.00 H new ATOM 0 HE1 MET A 9 -19.301 15.438 -5.303 1.00 0.00 H new ATOM 0 HE2 MET A 9 -17.888 15.690 -6.355 1.00 0.00 H new ATOM 0 HE3 MET A 9 -19.188 14.584 -6.860 1.00 0.00 H new ATOM 150 N THR A 10 -15.392 12.766 -3.070 1.00 0.00 N ATOM 151 CA THR A 10 -15.230 12.724 -1.620 1.00 0.00 C ATOM 152 C THR A 10 -16.085 11.685 -0.881 1.00 0.00 C ATOM 153 O THR A 10 -16.216 11.781 0.342 1.00 0.00 O ATOM 154 CB THR A 10 -15.566 14.094 -1.029 1.00 0.00 C ATOM 155 OG1 THR A 10 -15.592 15.087 -2.067 1.00 0.00 O ATOM 156 CG2 THR A 10 -14.564 14.498 0.044 1.00 0.00 C ATOM 0 H THR A 10 -16.357 12.733 -3.399 1.00 0.00 H new ATOM 0 HA THR A 10 -14.190 12.434 -1.473 1.00 0.00 H new ATOM 0 HB THR A 10 -16.550 14.024 -0.566 1.00 0.00 H new ATOM 0 HG1 THR A 10 -15.810 15.960 -1.679 1.00 0.00 H new ATOM 0 HG21 THR A 10 -14.832 15.476 0.443 1.00 0.00 H new ATOM 0 HG22 THR A 10 -14.576 13.763 0.848 1.00 0.00 H new ATOM 0 HG23 THR A 10 -13.565 14.545 -0.390 1.00 0.00 H new ATOM 164 N CYS A 11 -16.638 10.680 -1.559 1.00 0.00 N ATOM 165 CA CYS A 11 -17.556 9.759 -0.864 1.00 0.00 C ATOM 166 C CYS A 11 -18.084 8.597 -1.722 1.00 0.00 C ATOM 167 O CYS A 11 -17.572 8.307 -2.807 1.00 0.00 O ATOM 168 CB CYS A 11 -18.759 10.541 -0.307 1.00 0.00 C ATOM 169 SG CYS A 11 -19.377 11.856 -1.391 1.00 0.00 S ATOM 0 H CYS A 11 -16.481 10.481 -2.547 1.00 0.00 H new ATOM 0 HA CYS A 11 -16.959 9.310 -0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -19.570 9.840 -0.110 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -18.478 10.980 0.650 1.00 0.00 H new ATOM 174 N ASP A 12 -19.147 7.983 -1.185 1.00 0.00 N ATOM 175 CA ASP A 12 -19.654 6.653 -1.559 1.00 0.00 C ATOM 176 C ASP A 12 -19.735 6.375 -3.061 1.00 0.00 C ATOM 177 O ASP A 12 -18.982 5.549 -3.568 1.00 0.00 O ATOM 178 CB ASP A 12 -21.032 6.457 -0.919 1.00 0.00 C ATOM 179 CG ASP A 12 -21.719 5.177 -1.347 1.00 0.00 C ATOM 180 OD1 ASP A 12 -21.434 4.117 -0.751 1.00 0.00 O ATOM 181 OD2 ASP A 12 -22.523 5.219 -2.301 1.00 0.00 O ATOM 0 H ASP A 12 -19.701 8.417 -0.447 1.00 0.00 H new ATOM 0 HA ASP A 12 -18.922 5.937 -1.186 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -20.924 6.457 0.166 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -21.667 7.305 -1.176 1.00 0.00 H new ATOM 186 N SER A 13 -20.651 7.044 -3.756 1.00 0.00 N ATOM 187 CA SER A 13 -20.976 6.704 -5.145 1.00 0.00 C ATOM 188 C SER A 13 -19.733 6.666 -6.030 1.00 0.00 C ATOM 189 O SER A 13 -19.568 5.777 -6.871 1.00 0.00 O ATOM 190 CB SER A 13 -21.982 7.714 -5.694 1.00 0.00 C ATOM 191 OG SER A 13 -22.748 8.284 -4.643 1.00 0.00 O ATOM 0 H SER A 13 -21.185 7.828 -3.381 1.00 0.00 H new ATOM 0 HA SER A 13 -21.411 5.704 -5.154 1.00 0.00 H new ATOM 0 HB2 SER A 13 -21.456 8.501 -6.235 1.00 0.00 H new ATOM 0 HB3 SER A 13 -22.644 7.224 -6.408 1.00 0.00 H new ATOM 0 HG SER A 13 -23.385 8.929 -5.015 1.00 0.00 H new ATOM 197 N CYS A 14 -18.856 7.625 -5.818 1.00 0.00 N ATOM 198 CA CYS A 14 -17.626 7.716 -6.574 1.00 0.00 C ATOM 199 C CYS A 14 -16.656 6.619 -6.145 1.00 0.00 C ATOM 200 O CYS A 14 -16.081 5.920 -6.984 1.00 0.00 O ATOM 201 CB CYS A 14 -17.031 9.097 -6.356 1.00 0.00 C ATOM 202 SG CYS A 14 -18.208 10.248 -5.605 1.00 0.00 S ATOM 0 H CYS A 14 -18.975 8.359 -5.120 1.00 0.00 H new ATOM 0 HA CYS A 14 -17.825 7.574 -7.636 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -16.152 9.014 -5.717 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -16.694 9.499 -7.312 1.00 0.00 H new ATOM 207 N ALA A 15 -16.504 6.452 -4.835 1.00 0.00 N ATOM 208 CA ALA A 15 -15.657 5.401 -4.278 1.00 0.00 C ATOM 209 C ALA A 15 -16.348 4.037 -4.354 1.00 0.00 C ATOM 210 O ALA A 15 -16.366 3.279 -3.387 1.00 0.00 O ATOM 211 CB ALA A 15 -15.278 5.733 -2.841 1.00 0.00 C ATOM 0 H ALA A 15 -16.960 7.036 -4.134 1.00 0.00 H new ATOM 0 HA ALA A 15 -14.746 5.347 -4.875 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.647 4.941 -2.439 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.734 6.678 -2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -16.181 5.819 -2.237 1.00 0.00 H new ATOM 217 N ALA A 16 -16.890 3.729 -5.523 1.00 0.00 N ATOM 218 CA ALA A 16 -17.609 2.482 -5.752 1.00 0.00 C ATOM 219 C ALA A 16 -17.703 2.220 -7.245 1.00 0.00 C ATOM 220 O ALA A 16 -17.388 1.125 -7.713 1.00 0.00 O ATOM 221 CB ALA A 16 -19.000 2.536 -5.133 1.00 0.00 C ATOM 0 H ALA A 16 -16.844 4.336 -6.341 1.00 0.00 H new ATOM 0 HA ALA A 16 -17.063 1.667 -5.276 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -19.517 1.594 -5.317 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -18.914 2.699 -4.059 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.566 3.354 -5.580 1.00 0.00 H new ATOM 227 N HIS A 17 -18.111 3.238 -7.997 1.00 0.00 N ATOM 228 CA HIS A 17 -18.053 3.171 -9.454 1.00 0.00 C ATOM 229 C HIS A 17 -16.598 3.019 -9.890 1.00 0.00 C ATOM 230 O HIS A 17 -16.282 2.311 -10.851 1.00 0.00 O ATOM 231 CB HIS A 17 -18.664 4.427 -10.078 1.00 0.00 C ATOM 232 CG HIS A 17 -19.435 4.164 -11.338 1.00 0.00 C ATOM 233 ND1 HIS A 17 -20.604 4.815 -11.653 1.00 0.00 N ATOM 234 CD2 HIS A 17 -19.189 3.321 -12.369 1.00 0.00 C ATOM 235 CE1 HIS A 17 -21.043 4.386 -12.820 1.00 0.00 C ATOM 236 NE2 HIS A 17 -20.203 3.480 -13.281 1.00 0.00 N ATOM 0 H HIS A 17 -18.482 4.112 -7.626 1.00 0.00 H new ATOM 0 HA HIS A 17 -18.629 2.311 -9.795 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -19.325 4.898 -9.350 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -17.867 5.139 -10.293 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -18.349 2.647 -12.458 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -21.942 4.721 -13.316 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -20.292 2.981 -14.166 1.00 0.00 H new ATOM 245 N VAL A 18 -15.719 3.677 -9.142 1.00 0.00 N ATOM 246 CA VAL A 18 -14.285 3.577 -9.360 1.00 0.00 C ATOM 247 C VAL A 18 -13.823 2.147 -9.110 1.00 0.00 C ATOM 248 O VAL A 18 -13.075 1.585 -9.900 1.00 0.00 O ATOM 249 CB VAL A 18 -13.511 4.549 -8.437 1.00 0.00 C ATOM 250 CG1 VAL A 18 -12.068 4.105 -8.248 1.00 0.00 C ATOM 251 CG2 VAL A 18 -13.563 5.960 -8.997 1.00 0.00 C ATOM 0 H VAL A 18 -15.981 4.292 -8.371 1.00 0.00 H new ATOM 0 HA VAL A 18 -14.077 3.852 -10.394 1.00 0.00 H new ATOM 0 HB VAL A 18 -13.993 4.538 -7.459 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.553 4.809 -7.595 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -12.049 3.112 -7.798 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -11.567 4.075 -9.216 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -13.015 6.633 -8.338 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -13.111 5.975 -9.989 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -14.601 6.286 -9.067 1.00 0.00 H new ATOM 261 N LYS A 19 -14.309 1.560 -8.019 1.00 0.00 N ATOM 262 CA LYS A 19 -13.969 0.186 -7.668 1.00 0.00 C ATOM 263 C LYS A 19 -14.473 -0.765 -8.748 1.00 0.00 C ATOM 264 O LYS A 19 -13.799 -1.725 -9.102 1.00 0.00 O ATOM 265 CB LYS A 19 -14.572 -0.189 -6.309 1.00 0.00 C ATOM 266 CG LYS A 19 -14.369 -1.644 -5.934 1.00 0.00 C ATOM 267 CD LYS A 19 -15.602 -2.221 -5.265 1.00 0.00 C ATOM 268 CE LYS A 19 -15.229 -3.291 -4.257 1.00 0.00 C ATOM 269 NZ LYS A 19 -15.455 -4.661 -4.784 1.00 0.00 N ATOM 0 H LYS A 19 -14.941 2.017 -7.362 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.885 0.102 -7.597 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.129 0.441 -5.538 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.640 0.028 -6.323 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.134 -2.222 -6.828 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.514 -1.733 -5.263 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.155 -1.425 -4.766 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.264 -2.644 -6.020 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.181 -3.178 -3.981 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.815 -3.152 -3.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.802 -5.274 -4.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.161 -4.627 -5.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.561 -5.042 -5.155 1.00 0.00 H new ATOM 283 N GLU A 20 -15.661 -0.477 -9.267 1.00 0.00 N ATOM 284 CA GLU A 20 -16.243 -1.262 -10.348 1.00 0.00 C ATOM 285 C GLU A 20 -15.321 -1.250 -11.568 1.00 0.00 C ATOM 286 O GLU A 20 -14.892 -2.304 -12.062 1.00 0.00 O ATOM 287 CB GLU A 20 -17.615 -0.689 -10.713 1.00 0.00 C ATOM 288 CG GLU A 20 -18.522 -1.670 -11.433 1.00 0.00 C ATOM 289 CD GLU A 20 -19.474 -0.988 -12.392 1.00 0.00 C ATOM 290 OE1 GLU A 20 -19.014 -0.489 -13.440 1.00 0.00 O ATOM 291 OE2 GLU A 20 -20.687 -0.952 -12.106 1.00 0.00 O ATOM 0 H GLU A 20 -16.243 0.300 -8.954 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.362 -2.294 -10.018 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -18.111 -0.353 -9.802 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.475 0.190 -11.343 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -17.912 -2.388 -11.982 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -19.095 -2.235 -10.698 1.00 0.00 H new ATOM 298 N ALA A 21 -14.988 -0.048 -12.026 1.00 0.00 N ATOM 299 CA ALA A 21 -14.136 0.108 -13.197 1.00 0.00 C ATOM 300 C ALA A 21 -12.727 -0.422 -12.929 1.00 0.00 C ATOM 301 O ALA A 21 -12.085 -0.975 -13.821 1.00 0.00 O ATOM 302 CB ALA A 21 -14.088 1.563 -13.623 1.00 0.00 C ATOM 0 H ALA A 21 -15.294 0.829 -11.605 1.00 0.00 H new ATOM 0 HA ALA A 21 -14.564 -0.480 -14.009 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.448 1.665 -14.499 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -15.094 1.904 -13.867 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -13.688 2.167 -12.809 1.00 0.00 H new ATOM 308 N LEU A 22 -12.257 -0.256 -11.699 1.00 0.00 N ATOM 309 CA LEU A 22 -10.952 -0.770 -11.297 1.00 0.00 C ATOM 310 C LEU A 22 -10.942 -2.293 -11.332 1.00 0.00 C ATOM 311 O LEU A 22 -10.012 -2.902 -11.849 1.00 0.00 O ATOM 312 CB LEU A 22 -10.583 -0.276 -9.895 1.00 0.00 C ATOM 313 CG LEU A 22 -9.835 1.058 -9.855 1.00 0.00 C ATOM 314 CD1 LEU A 22 -9.424 1.393 -8.431 1.00 0.00 C ATOM 315 CD2 LEU A 22 -8.620 1.018 -10.768 1.00 0.00 C ATOM 0 H LEU A 22 -12.762 0.232 -10.959 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.211 -0.398 -12.004 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.496 -0.181 -9.308 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -9.969 -1.034 -9.409 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.505 1.840 -10.213 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.893 2.345 -8.420 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -10.312 1.466 -7.803 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.771 0.609 -8.047 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.101 1.976 -10.726 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.946 0.226 -10.442 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.940 0.824 -11.792 1.00 0.00 H new ATOM 327 N GLU A 23 -11.996 -2.899 -10.795 1.00 0.00 N ATOM 328 CA GLU A 23 -12.121 -4.353 -10.776 1.00 0.00 C ATOM 329 C GLU A 23 -12.452 -4.883 -12.169 1.00 0.00 C ATOM 330 O GLU A 23 -12.409 -6.090 -12.416 1.00 0.00 O ATOM 331 CB GLU A 23 -13.185 -4.787 -9.766 1.00 0.00 C ATOM 332 CG GLU A 23 -12.667 -4.831 -8.338 1.00 0.00 C ATOM 333 CD GLU A 23 -13.584 -5.587 -7.403 1.00 0.00 C ATOM 334 OE1 GLU A 23 -14.528 -6.247 -7.892 1.00 0.00 O ATOM 335 OE2 GLU A 23 -13.371 -5.532 -6.171 1.00 0.00 O ATOM 0 H GLU A 23 -12.778 -2.405 -10.366 1.00 0.00 H new ATOM 0 HA GLU A 23 -11.164 -4.776 -10.469 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.030 -4.100 -9.819 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -13.558 -5.773 -10.042 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.682 -5.297 -8.328 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -12.541 -3.812 -7.971 1.00 0.00 H new ATOM 342 N LYS A 24 -12.801 -3.973 -13.074 1.00 0.00 N ATOM 343 CA LYS A 24 -12.938 -4.317 -14.484 1.00 0.00 C ATOM 344 C LYS A 24 -11.551 -4.515 -15.108 1.00 0.00 C ATOM 345 O LYS A 24 -11.389 -5.280 -16.060 1.00 0.00 O ATOM 346 CB LYS A 24 -13.711 -3.216 -15.227 1.00 0.00 C ATOM 347 CG LYS A 24 -13.915 -3.492 -16.711 1.00 0.00 C ATOM 348 CD LYS A 24 -13.795 -2.220 -17.537 1.00 0.00 C ATOM 349 CE LYS A 24 -14.099 -2.477 -19.002 1.00 0.00 C ATOM 350 NZ LYS A 24 -13.332 -1.573 -19.901 1.00 0.00 N ATOM 0 H LYS A 24 -12.993 -2.995 -12.856 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.498 -5.248 -14.571 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.685 -3.089 -14.755 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.177 -2.273 -15.114 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -13.178 -4.219 -17.052 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -14.898 -3.937 -16.868 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -14.481 -1.467 -17.149 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.788 -1.815 -17.439 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.863 -3.513 -19.244 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -15.166 -2.343 -19.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.571 -1.784 -20.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.575 -0.584 -19.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.313 -1.718 -19.752 1.00 0.00 H new ATOM 364 N VAL A 25 -10.554 -3.838 -14.543 1.00 0.00 N ATOM 365 CA VAL A 25 -9.176 -3.933 -15.022 1.00 0.00 C ATOM 366 C VAL A 25 -8.499 -5.192 -14.473 1.00 0.00 C ATOM 367 O VAL A 25 -8.545 -5.459 -13.271 1.00 0.00 O ATOM 368 CB VAL A 25 -8.353 -2.687 -14.607 1.00 0.00 C ATOM 369 CG1 VAL A 25 -6.938 -2.751 -15.165 1.00 0.00 C ATOM 370 CG2 VAL A 25 -9.046 -1.410 -15.056 1.00 0.00 C ATOM 0 H VAL A 25 -10.676 -3.213 -13.746 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.211 -3.986 -16.110 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.286 -2.680 -13.519 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.385 -1.864 -14.857 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.437 -3.641 -14.785 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.978 -2.794 -16.253 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.451 -0.548 -14.754 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.152 -1.416 -16.141 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.032 -1.350 -14.595 1.00 0.00 H new ATOM 380 N PRO A 26 -7.874 -5.995 -15.351 1.00 0.00 N ATOM 381 CA PRO A 26 -7.197 -7.230 -14.948 1.00 0.00 C ATOM 382 C PRO A 26 -5.959 -6.956 -14.103 1.00 0.00 C ATOM 383 O PRO A 26 -5.206 -6.011 -14.364 1.00 0.00 O ATOM 384 CB PRO A 26 -6.802 -7.895 -16.273 1.00 0.00 C ATOM 385 CG PRO A 26 -7.551 -7.155 -17.331 1.00 0.00 C ATOM 386 CD PRO A 26 -7.776 -5.770 -16.797 1.00 0.00 C ATOM 0 HA PRO A 26 -7.841 -7.855 -14.329 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -5.726 -7.833 -16.438 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.064 -8.953 -16.274 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -6.983 -7.126 -18.261 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.499 -7.646 -17.552 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -6.953 -5.100 -17.048 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -8.685 -5.323 -17.200 1.00 0.00 H new ATOM 394 N GLY A 27 -5.751 -7.795 -13.099 1.00 0.00 N ATOM 395 CA GLY A 27 -4.679 -7.581 -12.147 1.00 0.00 C ATOM 396 C GLY A 27 -5.237 -7.186 -10.802 1.00 0.00 C ATOM 397 O GLY A 27 -4.627 -7.422 -9.758 1.00 0.00 O ATOM 0 H GLY A 27 -6.312 -8.629 -12.925 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.086 -8.490 -12.048 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.010 -6.802 -12.513 1.00 0.00 H new ATOM 401 N VAL A 28 -6.418 -6.592 -10.837 1.00 0.00 N ATOM 402 CA VAL A 28 -7.128 -6.204 -9.636 1.00 0.00 C ATOM 403 C VAL A 28 -7.968 -7.370 -9.122 1.00 0.00 C ATOM 404 O VAL A 28 -8.978 -7.733 -9.723 1.00 0.00 O ATOM 405 CB VAL A 28 -8.038 -4.992 -9.906 1.00 0.00 C ATOM 406 CG1 VAL A 28 -8.821 -4.607 -8.658 1.00 0.00 C ATOM 407 CG2 VAL A 28 -7.221 -3.813 -10.412 1.00 0.00 C ATOM 0 H VAL A 28 -6.910 -6.366 -11.702 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.392 -5.928 -8.881 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.754 -5.273 -10.678 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.455 -3.748 -8.877 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.442 -5.446 -8.345 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.127 -4.350 -7.858 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -7.881 -2.966 -10.597 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -6.478 -3.537 -9.664 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.717 -4.090 -11.338 1.00 0.00 H new ATOM 417 N GLN A 29 -7.533 -7.969 -8.024 1.00 0.00 N ATOM 418 CA GLN A 29 -8.252 -9.092 -7.438 1.00 0.00 C ATOM 419 C GLN A 29 -9.333 -8.593 -6.489 1.00 0.00 C ATOM 420 O GLN A 29 -10.428 -9.151 -6.424 1.00 0.00 O ATOM 421 CB GLN A 29 -7.286 -10.022 -6.700 1.00 0.00 C ATOM 422 CG GLN A 29 -5.963 -10.220 -7.423 1.00 0.00 C ATOM 423 CD GLN A 29 -5.127 -11.328 -6.814 1.00 0.00 C ATOM 424 OE1 GLN A 29 -5.397 -12.510 -7.027 1.00 0.00 O ATOM 425 NE2 GLN A 29 -4.114 -10.957 -6.050 1.00 0.00 N ATOM 0 H GLN A 29 -6.688 -7.698 -7.521 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.727 -9.654 -8.242 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.091 -9.617 -5.707 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.763 -10.992 -6.560 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.156 -10.450 -8.471 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.397 -9.288 -7.400 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.925 -9.966 -5.899 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.521 -11.662 -5.611 1.00 0.00 H new ATOM 434 N SER A 30 -9.018 -7.538 -5.748 1.00 0.00 N ATOM 435 CA SER A 30 -9.969 -6.930 -4.821 1.00 0.00 C ATOM 436 C SER A 30 -9.621 -5.460 -4.600 1.00 0.00 C ATOM 437 O SER A 30 -8.464 -5.067 -4.733 1.00 0.00 O ATOM 438 CB SER A 30 -9.968 -7.673 -3.477 1.00 0.00 C ATOM 439 OG SER A 30 -9.402 -8.971 -3.598 1.00 0.00 O ATOM 0 H SER A 30 -8.106 -7.082 -5.770 1.00 0.00 H new ATOM 0 HA SER A 30 -10.965 -7.001 -5.257 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.405 -7.097 -2.742 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.989 -7.754 -3.104 1.00 0.00 H new ATOM 0 HG SER A 30 -9.415 -9.416 -2.725 1.00 0.00 H new ATOM 445 N ALA A 31 -10.620 -4.650 -4.279 1.00 0.00 N ATOM 446 CA ALA A 31 -10.398 -3.238 -4.003 1.00 0.00 C ATOM 447 C ALA A 31 -11.230 -2.787 -2.809 1.00 0.00 C ATOM 448 O ALA A 31 -12.409 -2.469 -2.946 1.00 0.00 O ATOM 449 CB ALA A 31 -10.725 -2.402 -5.233 1.00 0.00 C ATOM 0 H ALA A 31 -11.593 -4.947 -4.203 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.346 -3.094 -3.757 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -10.555 -1.348 -5.013 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -10.085 -2.708 -6.061 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -11.769 -2.551 -5.507 1.00 0.00 H new ATOM 455 N LEU A 32 -10.614 -2.770 -1.633 1.00 0.00 N ATOM 456 CA LEU A 32 -11.301 -2.352 -0.422 1.00 0.00 C ATOM 457 C LEU A 32 -11.263 -0.835 -0.295 1.00 0.00 C ATOM 458 O LEU A 32 -10.435 -0.271 0.424 1.00 0.00 O ATOM 459 CB LEU A 32 -10.671 -3.009 0.810 1.00 0.00 C ATOM 460 CG LEU A 32 -11.312 -4.331 1.237 1.00 0.00 C ATOM 461 CD1 LEU A 32 -10.478 -5.508 0.752 1.00 0.00 C ATOM 462 CD2 LEU A 32 -11.472 -4.379 2.747 1.00 0.00 C ATOM 0 H LEU A 32 -9.640 -3.041 -1.495 1.00 0.00 H new ATOM 0 HA LEU A 32 -12.341 -2.672 -0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.614 -3.183 0.610 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.726 -2.310 1.644 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.300 -4.399 0.783 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.948 -6.440 1.064 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -10.410 -5.482 -0.336 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -9.477 -5.445 1.179 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.929 -5.326 3.035 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -10.494 -4.290 3.220 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.108 -3.555 3.072 1.00 0.00 H new ATOM 474 N VAL A 33 -12.149 -0.180 -1.023 1.00 0.00 N ATOM 475 CA VAL A 33 -12.238 1.269 -0.998 1.00 0.00 C ATOM 476 C VAL A 33 -13.020 1.736 0.223 1.00 0.00 C ATOM 477 O VAL A 33 -13.959 1.073 0.658 1.00 0.00 O ATOM 478 CB VAL A 33 -12.908 1.825 -2.271 1.00 0.00 C ATOM 479 CG1 VAL A 33 -11.901 1.928 -3.405 1.00 0.00 C ATOM 480 CG2 VAL A 33 -14.094 0.963 -2.680 1.00 0.00 C ATOM 0 H VAL A 33 -12.821 -0.632 -1.643 1.00 0.00 H new ATOM 0 HA VAL A 33 -11.218 1.650 -0.951 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.278 2.826 -2.050 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -12.393 2.322 -4.294 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.091 2.596 -3.113 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -11.496 0.940 -3.623 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -14.550 1.375 -3.580 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -13.754 -0.053 -2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -14.829 0.949 -1.875 1.00 0.00 H new ATOM 490 N SER A 34 -12.618 2.866 0.779 1.00 0.00 N ATOM 491 CA SER A 34 -13.298 3.446 1.926 1.00 0.00 C ATOM 492 C SER A 34 -13.797 4.847 1.583 1.00 0.00 C ATOM 493 O SER A 34 -13.000 5.778 1.435 1.00 0.00 O ATOM 494 CB SER A 34 -12.350 3.483 3.126 1.00 0.00 C ATOM 495 OG SER A 34 -11.309 2.530 2.971 1.00 0.00 O ATOM 0 H SER A 34 -11.816 3.405 0.451 1.00 0.00 H new ATOM 0 HA SER A 34 -14.159 2.831 2.186 1.00 0.00 H new ATOM 0 HB2 SER A 34 -11.924 4.481 3.229 1.00 0.00 H new ATOM 0 HB3 SER A 34 -12.905 3.277 4.041 1.00 0.00 H new ATOM 0 HG SER A 34 -10.712 2.569 3.747 1.00 0.00 H new ATOM 501 N TYR A 35 -15.114 4.984 1.442 1.00 0.00 N ATOM 502 CA TYR A 35 -15.718 6.244 1.007 1.00 0.00 C ATOM 503 C TYR A 35 -15.390 7.413 1.943 1.00 0.00 C ATOM 504 O TYR A 35 -14.857 8.421 1.483 1.00 0.00 O ATOM 505 CB TYR A 35 -17.242 6.130 0.865 1.00 0.00 C ATOM 506 CG TYR A 35 -17.771 4.727 0.652 1.00 0.00 C ATOM 507 CD1 TYR A 35 -17.421 3.998 -0.478 1.00 0.00 C ATOM 508 CD2 TYR A 35 -18.592 4.121 1.593 1.00 0.00 C ATOM 509 CE1 TYR A 35 -17.879 2.709 -0.665 1.00 0.00 C ATOM 510 CE2 TYR A 35 -19.060 2.834 1.409 1.00 0.00 C ATOM 511 CZ TYR A 35 -18.786 2.172 0.240 1.00 0.00 C ATOM 512 OH TYR A 35 -19.149 0.845 0.101 1.00 0.00 O ATOM 0 H TYR A 35 -15.785 4.237 1.623 1.00 0.00 H new ATOM 0 HA TYR A 35 -15.279 6.451 0.031 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -17.705 6.543 1.761 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -17.559 6.751 0.027 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -16.780 4.447 -1.222 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -18.870 4.665 2.484 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -17.536 2.124 -1.506 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -19.639 2.352 2.183 1.00 0.00 H new ATOM 0 HH TYR A 35 -19.789 0.605 0.804 1.00 0.00 H new ATOM 522 N PRO A 36 -15.685 7.309 3.260 1.00 0.00 N ATOM 523 CA PRO A 36 -15.529 8.433 4.196 1.00 0.00 C ATOM 524 C PRO A 36 -14.073 8.704 4.577 1.00 0.00 C ATOM 525 O PRO A 36 -13.757 8.947 5.744 1.00 0.00 O ATOM 526 CB PRO A 36 -16.328 7.988 5.435 1.00 0.00 C ATOM 527 CG PRO A 36 -17.035 6.735 5.039 1.00 0.00 C ATOM 528 CD PRO A 36 -16.205 6.125 3.953 1.00 0.00 C ATOM 0 HA PRO A 36 -15.877 9.365 3.752 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -15.667 7.812 6.283 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -17.038 8.757 5.739 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -17.131 6.056 5.886 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -18.044 6.950 4.686 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.404 5.503 4.353 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -16.799 5.494 3.292 1.00 0.00 H new ATOM 536 N LYS A 37 -13.196 8.663 3.586 1.00 0.00 N ATOM 537 CA LYS A 37 -11.786 8.966 3.777 1.00 0.00 C ATOM 538 C LYS A 37 -11.100 9.125 2.432 1.00 0.00 C ATOM 539 O LYS A 37 -10.170 9.919 2.279 1.00 0.00 O ATOM 540 CB LYS A 37 -11.096 7.872 4.586 1.00 0.00 C ATOM 541 CG LYS A 37 -10.185 8.414 5.674 1.00 0.00 C ATOM 542 CD LYS A 37 -9.897 7.372 6.740 1.00 0.00 C ATOM 543 CE LYS A 37 -11.174 6.857 7.383 1.00 0.00 C ATOM 544 NZ LYS A 37 -11.110 5.395 7.629 1.00 0.00 N ATOM 0 H LYS A 37 -13.442 8.419 2.627 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.712 9.901 4.332 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.853 7.233 5.041 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.513 7.245 3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.247 8.748 5.230 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.648 9.287 6.135 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.351 6.539 6.297 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.252 7.804 7.506 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.343 7.378 8.325 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.023 7.081 6.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.998 5.078 8.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.973 4.897 6.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.314 5.184 8.265 1.00 0.00 H new ATOM 558 N GLY A 38 -11.567 8.356 1.458 1.00 0.00 N ATOM 559 CA GLY A 38 -10.969 8.382 0.144 1.00 0.00 C ATOM 560 C GLY A 38 -9.812 7.416 0.043 1.00 0.00 C ATOM 561 O GLY A 38 -8.832 7.679 -0.641 1.00 0.00 O ATOM 0 H GLY A 38 -12.353 7.713 1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.721 8.130 -0.604 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.622 9.391 -0.079 1.00 0.00 H new ATOM 565 N THR A 39 -9.923 6.296 0.730 1.00 0.00 N ATOM 566 CA THR A 39 -8.858 5.309 0.748 1.00 0.00 C ATOM 567 C THR A 39 -9.167 4.150 -0.193 1.00 0.00 C ATOM 568 O THR A 39 -10.324 3.766 -0.364 1.00 0.00 O ATOM 569 CB THR A 39 -8.645 4.764 2.167 1.00 0.00 C ATOM 570 OG1 THR A 39 -9.070 5.740 3.130 1.00 0.00 O ATOM 571 CG2 THR A 39 -7.187 4.412 2.399 1.00 0.00 C ATOM 0 H THR A 39 -10.741 6.045 1.285 1.00 0.00 H new ATOM 0 HA THR A 39 -7.948 5.806 0.412 1.00 0.00 H new ATOM 0 HB THR A 39 -9.239 3.857 2.281 1.00 0.00 H new ATOM 0 HG1 THR A 39 -8.934 5.388 4.034 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.062 4.028 3.411 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.878 3.652 1.682 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.573 5.303 2.270 1.00 0.00 H new ATOM 579 N ALA A 40 -8.127 3.605 -0.802 1.00 0.00 N ATOM 580 CA ALA A 40 -8.265 2.463 -1.688 1.00 0.00 C ATOM 581 C ALA A 40 -7.269 1.377 -1.308 1.00 0.00 C ATOM 582 O ALA A 40 -6.117 1.381 -1.763 1.00 0.00 O ATOM 583 CB ALA A 40 -8.069 2.883 -3.137 1.00 0.00 C ATOM 0 H ALA A 40 -7.169 3.940 -0.697 1.00 0.00 H new ATOM 0 HA ALA A 40 -9.273 2.062 -1.582 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.176 2.014 -3.786 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.817 3.629 -3.404 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.073 3.308 -3.261 1.00 0.00 H new ATOM 589 N GLN A 41 -7.714 0.462 -0.457 1.00 0.00 N ATOM 590 CA GLN A 41 -6.884 -0.654 -0.029 1.00 0.00 C ATOM 591 C GLN A 41 -7.087 -1.831 -0.973 1.00 0.00 C ATOM 592 O GLN A 41 -7.856 -2.748 -0.693 1.00 0.00 O ATOM 593 CB GLN A 41 -7.225 -1.058 1.411 1.00 0.00 C ATOM 594 CG GLN A 41 -7.303 0.114 2.380 1.00 0.00 C ATOM 595 CD GLN A 41 -5.960 0.790 2.593 1.00 0.00 C ATOM 596 OE1 GLN A 41 -5.407 1.395 1.679 1.00 0.00 O ATOM 597 NE2 GLN A 41 -5.430 0.696 3.803 1.00 0.00 N ATOM 0 H GLN A 41 -8.649 0.472 -0.049 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.838 -0.349 -0.057 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -8.180 -1.583 1.414 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -6.473 -1.762 1.768 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -8.017 0.845 2.002 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -7.684 -0.238 3.339 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.921 0.184 4.536 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.531 1.135 4.002 1.00 0.00 H new ATOM 606 N LEU A 42 -6.408 -1.784 -2.105 1.00 0.00 N ATOM 607 CA LEU A 42 -6.595 -2.781 -3.146 1.00 0.00 C ATOM 608 C LEU A 42 -5.670 -3.969 -2.956 1.00 0.00 C ATOM 609 O LEU A 42 -4.545 -3.837 -2.469 1.00 0.00 O ATOM 610 CB LEU A 42 -6.371 -2.161 -4.526 1.00 0.00 C ATOM 611 CG LEU A 42 -6.555 -0.646 -4.594 1.00 0.00 C ATOM 612 CD1 LEU A 42 -5.233 0.037 -4.903 1.00 0.00 C ATOM 613 CD2 LEU A 42 -7.603 -0.282 -5.633 1.00 0.00 C ATOM 0 H LEU A 42 -5.720 -1.065 -2.328 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.622 -3.139 -3.075 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.361 -2.404 -4.857 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -7.058 -2.627 -5.232 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.902 -0.296 -3.622 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.383 1.116 -4.948 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.511 -0.197 -4.121 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.856 -0.317 -5.862 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.721 0.801 -5.667 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.287 -0.644 -6.611 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.555 -0.742 -5.367 1.00 0.00 H new ATOM 625 N ALA A 43 -6.169 -5.127 -3.343 1.00 0.00 N ATOM 626 CA ALA A 43 -5.390 -6.346 -3.354 1.00 0.00 C ATOM 627 C ALA A 43 -5.100 -6.727 -4.796 1.00 0.00 C ATOM 628 O ALA A 43 -5.797 -7.549 -5.393 1.00 0.00 O ATOM 629 CB ALA A 43 -6.127 -7.466 -2.632 1.00 0.00 C ATOM 0 H ALA A 43 -7.131 -5.247 -3.660 1.00 0.00 H new ATOM 0 HA ALA A 43 -4.450 -6.184 -2.826 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.522 -8.372 -2.653 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.308 -7.175 -1.597 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.079 -7.654 -3.128 1.00 0.00 H new ATOM 635 N ILE A 44 -4.098 -6.083 -5.365 1.00 0.00 N ATOM 636 CA ILE A 44 -3.729 -6.315 -6.752 1.00 0.00 C ATOM 637 C ILE A 44 -2.674 -7.407 -6.859 1.00 0.00 C ATOM 638 O ILE A 44 -2.003 -7.734 -5.880 1.00 0.00 O ATOM 639 CB ILE A 44 -3.200 -5.030 -7.427 1.00 0.00 C ATOM 640 CG1 ILE A 44 -2.190 -4.319 -6.521 1.00 0.00 C ATOM 641 CG2 ILE A 44 -4.352 -4.098 -7.777 1.00 0.00 C ATOM 642 CD1 ILE A 44 -0.845 -4.084 -7.177 1.00 0.00 C ATOM 0 H ILE A 44 -3.521 -5.391 -4.886 1.00 0.00 H new ATOM 0 HA ILE A 44 -4.634 -6.632 -7.269 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.692 -5.312 -8.349 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -2.605 -3.360 -6.210 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -2.045 -4.911 -5.618 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.961 -3.198 -8.252 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -5.033 -4.603 -8.462 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -4.888 -3.825 -6.868 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.182 -3.577 -6.476 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.407 -5.041 -7.463 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.976 -3.465 -8.065 1.00 0.00 H new ATOM 654 N VAL A 45 -2.549 -7.977 -8.045 1.00 0.00 N ATOM 655 CA VAL A 45 -1.536 -8.985 -8.316 1.00 0.00 C ATOM 656 C VAL A 45 -0.160 -8.310 -8.452 1.00 0.00 C ATOM 657 O VAL A 45 -0.083 -7.128 -8.788 1.00 0.00 O ATOM 658 CB VAL A 45 -1.917 -9.790 -9.592 1.00 0.00 C ATOM 659 CG1 VAL A 45 -0.994 -9.494 -10.767 1.00 0.00 C ATOM 660 CG2 VAL A 45 -1.947 -11.282 -9.294 1.00 0.00 C ATOM 0 H VAL A 45 -3.143 -7.756 -8.844 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.482 -9.690 -7.487 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.916 -9.467 -9.886 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.305 -10.082 -11.631 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.046 -8.433 -11.012 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.030 -9.755 -10.500 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.215 -11.828 -10.198 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.963 -11.605 -8.953 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -2.684 -11.483 -8.517 1.00 0.00 H new ATOM 670 N PRO A 46 0.944 -9.033 -8.173 1.00 0.00 N ATOM 671 CA PRO A 46 2.303 -8.466 -8.219 1.00 0.00 C ATOM 672 C PRO A 46 2.669 -7.891 -9.588 1.00 0.00 C ATOM 673 O PRO A 46 3.527 -7.014 -9.692 1.00 0.00 O ATOM 674 CB PRO A 46 3.210 -9.659 -7.883 1.00 0.00 C ATOM 675 CG PRO A 46 2.364 -10.865 -8.105 1.00 0.00 C ATOM 676 CD PRO A 46 0.964 -10.447 -7.769 1.00 0.00 C ATOM 0 HA PRO A 46 2.402 -7.627 -7.530 1.00 0.00 H new ATOM 0 HB2 PRO A 46 4.093 -9.674 -8.521 1.00 0.00 H new ATOM 0 HB3 PRO A 46 3.562 -9.609 -6.853 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.433 -11.207 -9.138 1.00 0.00 H new ATOM 0 HG3 PRO A 46 2.688 -11.692 -7.473 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.224 -11.034 -8.313 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.749 -10.568 -6.707 1.00 0.00 H new ATOM 684 N GLY A 47 2.008 -8.382 -10.629 1.00 0.00 N ATOM 685 CA GLY A 47 2.279 -7.915 -11.976 1.00 0.00 C ATOM 686 C GLY A 47 1.633 -6.574 -12.277 1.00 0.00 C ATOM 687 O GLY A 47 1.939 -5.945 -13.290 1.00 0.00 O ATOM 0 H GLY A 47 1.285 -9.099 -10.564 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.357 -7.833 -12.117 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.919 -8.655 -12.691 1.00 0.00 H new ATOM 691 N THR A 48 0.738 -6.132 -11.404 1.00 0.00 N ATOM 692 CA THR A 48 0.081 -4.848 -11.577 1.00 0.00 C ATOM 693 C THR A 48 0.926 -3.731 -11.004 1.00 0.00 C ATOM 694 O THR A 48 1.974 -3.969 -10.404 1.00 0.00 O ATOM 695 CB THR A 48 -1.320 -4.829 -10.929 1.00 0.00 C ATOM 696 OG1 THR A 48 -1.714 -6.160 -10.571 1.00 0.00 O ATOM 697 CG2 THR A 48 -2.350 -4.232 -11.878 1.00 0.00 C ATOM 0 H THR A 48 0.452 -6.645 -10.570 1.00 0.00 H new ATOM 0 HA THR A 48 -0.039 -4.692 -12.649 1.00 0.00 H new ATOM 0 HB THR A 48 -1.271 -4.210 -10.033 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.372 -6.373 -9.678 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.329 -4.230 -11.398 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.066 -3.210 -12.127 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.394 -4.829 -12.789 1.00 0.00 H new ATOM 705 N SER A 49 0.468 -2.511 -11.193 1.00 0.00 N ATOM 706 CA SER A 49 1.216 -1.354 -10.767 1.00 0.00 C ATOM 707 C SER A 49 0.267 -0.211 -10.432 1.00 0.00 C ATOM 708 O SER A 49 -0.751 -0.029 -11.100 1.00 0.00 O ATOM 709 CB SER A 49 2.202 -0.928 -11.863 1.00 0.00 C ATOM 710 OG SER A 49 2.493 -2.004 -12.741 1.00 0.00 O ATOM 0 H SER A 49 -0.423 -2.298 -11.641 1.00 0.00 H new ATOM 0 HA SER A 49 1.782 -1.610 -9.872 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.782 -0.097 -12.430 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.124 -0.569 -11.406 1.00 0.00 H new ATOM 0 HG SER A 49 3.122 -1.703 -13.430 1.00 0.00 H new ATOM 716 N PRO A 50 0.576 0.561 -9.378 1.00 0.00 N ATOM 717 CA PRO A 50 -0.303 1.630 -8.891 1.00 0.00 C ATOM 718 C PRO A 50 -0.559 2.712 -9.929 1.00 0.00 C ATOM 719 O PRO A 50 -1.604 3.366 -9.906 1.00 0.00 O ATOM 720 CB PRO A 50 0.447 2.209 -7.687 1.00 0.00 C ATOM 721 CG PRO A 50 1.428 1.157 -7.295 1.00 0.00 C ATOM 722 CD PRO A 50 1.797 0.444 -8.563 1.00 0.00 C ATOM 0 HA PRO A 50 -1.292 1.243 -8.646 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.951 3.140 -7.947 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.237 2.435 -6.869 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.307 1.598 -6.825 1.00 0.00 H new ATOM 0 HG3 PRO A 50 0.993 0.467 -6.572 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.654 0.908 -9.052 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.060 -0.597 -8.378 1.00 0.00 H new ATOM 730 N ASP A 51 0.377 2.884 -10.851 1.00 0.00 N ATOM 731 CA ASP A 51 0.211 3.864 -11.919 1.00 0.00 C ATOM 732 C ASP A 51 -0.973 3.490 -12.799 1.00 0.00 C ATOM 733 O ASP A 51 -1.629 4.355 -13.369 1.00 0.00 O ATOM 734 CB ASP A 51 1.476 3.973 -12.773 1.00 0.00 C ATOM 735 CG ASP A 51 1.378 5.065 -13.822 1.00 0.00 C ATOM 736 OD1 ASP A 51 1.589 6.248 -13.478 1.00 0.00 O ATOM 737 OD2 ASP A 51 1.109 4.746 -15.000 1.00 0.00 O ATOM 0 H ASP A 51 1.253 2.363 -10.883 1.00 0.00 H new ATOM 0 HA ASP A 51 0.025 4.833 -11.456 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.331 4.171 -12.126 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.662 3.018 -13.264 1.00 0.00 H new ATOM 742 N ALA A 52 -1.269 2.196 -12.867 1.00 0.00 N ATOM 743 CA ALA A 52 -2.350 1.707 -13.714 1.00 0.00 C ATOM 744 C ALA A 52 -3.691 2.019 -13.073 1.00 0.00 C ATOM 745 O ALA A 52 -4.652 2.392 -13.745 1.00 0.00 O ATOM 746 CB ALA A 52 -2.206 0.210 -13.954 1.00 0.00 C ATOM 0 H ALA A 52 -0.777 1.469 -12.347 1.00 0.00 H new ATOM 0 HA ALA A 52 -2.297 2.211 -14.679 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.022 -0.137 -14.588 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.254 0.010 -14.446 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.239 -0.316 -13.000 1.00 0.00 H new ATOM 752 N LEU A 53 -3.728 1.905 -11.752 1.00 0.00 N ATOM 753 CA LEU A 53 -4.943 2.160 -10.998 1.00 0.00 C ATOM 754 C LEU A 53 -5.195 3.657 -10.947 1.00 0.00 C ATOM 755 O LEU A 53 -6.312 4.125 -11.175 1.00 0.00 O ATOM 756 CB LEU A 53 -4.825 1.589 -9.588 1.00 0.00 C ATOM 757 CG LEU A 53 -4.686 0.067 -9.519 1.00 0.00 C ATOM 758 CD1 LEU A 53 -3.399 -0.320 -8.804 1.00 0.00 C ATOM 759 CD2 LEU A 53 -5.893 -0.548 -8.827 1.00 0.00 C ATOM 0 H LEU A 53 -2.927 1.637 -11.181 1.00 0.00 H new ATOM 0 HA LEU A 53 -5.783 1.670 -11.491 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -3.961 2.041 -9.100 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -5.705 1.885 -9.017 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.641 -0.322 -10.536 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -3.317 -1.406 -8.764 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.545 0.089 -9.345 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -3.412 0.080 -7.790 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -5.777 -1.631 -8.787 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -5.972 -0.154 -7.814 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -6.797 -0.300 -9.384 1.00 0.00 H new ATOM 771 N THR A 54 -4.128 4.403 -10.678 1.00 0.00 N ATOM 772 CA THR A 54 -4.177 5.853 -10.686 1.00 0.00 C ATOM 773 C THR A 54 -4.653 6.347 -12.053 1.00 0.00 C ATOM 774 O THR A 54 -5.523 7.210 -12.140 1.00 0.00 O ATOM 775 CB THR A 54 -2.786 6.447 -10.344 1.00 0.00 C ATOM 776 OG1 THR A 54 -2.648 6.571 -8.920 1.00 0.00 O ATOM 777 CG2 THR A 54 -2.568 7.810 -10.995 1.00 0.00 C ATOM 0 H THR A 54 -3.212 4.018 -10.450 1.00 0.00 H new ATOM 0 HA THR A 54 -4.883 6.187 -9.925 1.00 0.00 H new ATOM 0 HB THR A 54 -2.033 5.765 -10.738 1.00 0.00 H new ATOM 0 HG1 THR A 54 -2.994 7.442 -8.632 1.00 0.00 H new ATOM 0 HG21 THR A 54 -1.581 8.187 -10.728 1.00 0.00 H new ATOM 0 HG22 THR A 54 -2.638 7.711 -12.078 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.330 8.507 -10.645 1.00 0.00 H new ATOM 785 N ALA A 55 -4.098 5.762 -13.114 1.00 0.00 N ATOM 786 CA ALA A 55 -4.454 6.135 -14.479 1.00 0.00 C ATOM 787 C ALA A 55 -5.896 5.758 -14.791 1.00 0.00 C ATOM 788 O ALA A 55 -6.591 6.471 -15.514 1.00 0.00 O ATOM 789 CB ALA A 55 -3.508 5.486 -15.481 1.00 0.00 C ATOM 0 H ALA A 55 -3.397 5.024 -13.052 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.359 7.218 -14.564 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.792 5.778 -16.492 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.487 5.813 -15.282 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -3.566 4.402 -15.387 1.00 0.00 H new ATOM 795 N ALA A 56 -6.335 4.625 -14.257 1.00 0.00 N ATOM 796 CA ALA A 56 -7.702 4.166 -14.459 1.00 0.00 C ATOM 797 C ALA A 56 -8.691 5.115 -13.802 1.00 0.00 C ATOM 798 O ALA A 56 -9.680 5.504 -14.414 1.00 0.00 O ATOM 799 CB ALA A 56 -7.879 2.753 -13.927 1.00 0.00 C ATOM 0 H ALA A 56 -5.763 4.007 -13.681 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.902 4.154 -15.530 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -8.907 2.430 -14.088 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -7.201 2.079 -14.451 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -7.656 2.735 -12.860 1.00 0.00 H new ATOM 805 N VAL A 57 -8.413 5.499 -12.563 1.00 0.00 N ATOM 806 CA VAL A 57 -9.276 6.426 -11.849 1.00 0.00 C ATOM 807 C VAL A 57 -9.167 7.823 -12.453 1.00 0.00 C ATOM 808 O VAL A 57 -10.153 8.559 -12.517 1.00 0.00 O ATOM 809 CB VAL A 57 -8.947 6.480 -10.341 1.00 0.00 C ATOM 810 CG1 VAL A 57 -9.953 7.347 -9.600 1.00 0.00 C ATOM 811 CG2 VAL A 57 -8.920 5.079 -9.751 1.00 0.00 C ATOM 0 H VAL A 57 -7.600 5.183 -12.035 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.298 6.062 -11.953 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.959 6.925 -10.224 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.702 7.371 -8.540 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.926 8.360 -10.002 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.953 6.933 -9.727 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -8.687 5.136 -8.688 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.895 4.609 -9.884 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.159 4.485 -10.258 1.00 0.00 H new ATOM 821 N ALA A 58 -7.968 8.177 -12.911 1.00 0.00 N ATOM 822 CA ALA A 58 -7.763 9.457 -13.583 1.00 0.00 C ATOM 823 C ALA A 58 -8.563 9.508 -14.882 1.00 0.00 C ATOM 824 O ALA A 58 -9.151 10.534 -15.230 1.00 0.00 O ATOM 825 CB ALA A 58 -6.284 9.691 -13.860 1.00 0.00 C ATOM 0 H ALA A 58 -7.130 7.601 -12.830 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.116 10.250 -12.924 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.155 10.650 -14.361 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -5.734 9.696 -12.919 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.903 8.894 -14.499 1.00 0.00 H new ATOM 831 N GLY A 59 -8.588 8.384 -15.587 1.00 0.00 N ATOM 832 CA GLY A 59 -9.353 8.278 -16.811 1.00 0.00 C ATOM 833 C GLY A 59 -10.830 8.067 -16.543 1.00 0.00 C ATOM 834 O GLY A 59 -11.663 8.244 -17.431 1.00 0.00 O ATOM 0 H GLY A 59 -8.085 7.535 -15.327 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -9.218 9.184 -17.402 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.971 7.449 -17.406 1.00 0.00 H new ATOM 838 N LEU A 60 -11.154 7.693 -15.309 1.00 0.00 N ATOM 839 CA LEU A 60 -12.545 7.497 -14.901 1.00 0.00 C ATOM 840 C LEU A 60 -13.267 8.831 -14.737 1.00 0.00 C ATOM 841 O LEU A 60 -14.487 8.874 -14.576 1.00 0.00 O ATOM 842 CB LEU A 60 -12.603 6.730 -13.578 1.00 0.00 C ATOM 843 CG LEU A 60 -13.134 5.296 -13.659 1.00 0.00 C ATOM 844 CD1 LEU A 60 -12.817 4.669 -15.010 1.00 0.00 C ATOM 845 CD2 LEU A 60 -12.550 4.459 -12.533 1.00 0.00 C ATOM 0 H LEU A 60 -10.472 7.519 -14.571 1.00 0.00 H new ATOM 0 HA LEU A 60 -13.042 6.924 -15.684 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.600 6.702 -13.152 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -13.229 7.290 -12.883 1.00 0.00 H new ATOM 0 HG LEU A 60 -14.218 5.326 -13.551 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -13.206 3.651 -15.039 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.281 5.257 -15.802 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.737 4.649 -15.158 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -12.934 3.441 -12.600 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -11.463 4.443 -12.617 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.833 4.892 -11.573 1.00 0.00 H new ATOM 857 N GLY A 61 -12.509 9.917 -14.777 1.00 0.00 N ATOM 858 CA GLY A 61 -13.091 11.235 -14.609 1.00 0.00 C ATOM 859 C GLY A 61 -12.747 11.824 -13.260 1.00 0.00 C ATOM 860 O GLY A 61 -13.077 12.972 -12.962 1.00 0.00 O ATOM 0 H GLY A 61 -11.500 9.910 -14.923 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -12.732 11.896 -15.398 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -14.174 11.172 -14.714 1.00 0.00 H new ATOM 864 N TYR A 62 -12.084 11.025 -12.444 1.00 0.00 N ATOM 865 CA TYR A 62 -11.637 11.457 -11.133 1.00 0.00 C ATOM 866 C TYR A 62 -10.115 11.444 -11.099 1.00 0.00 C ATOM 867 O TYR A 62 -9.468 11.736 -12.105 1.00 0.00 O ATOM 868 CB TYR A 62 -12.206 10.543 -10.037 1.00 0.00 C ATOM 869 CG TYR A 62 -13.625 10.086 -10.295 1.00 0.00 C ATOM 870 CD1 TYR A 62 -14.703 10.880 -9.930 1.00 0.00 C ATOM 871 CD2 TYR A 62 -13.887 8.865 -10.905 1.00 0.00 C ATOM 872 CE1 TYR A 62 -16.001 10.471 -10.158 1.00 0.00 C ATOM 873 CE2 TYR A 62 -15.185 8.448 -11.135 1.00 0.00 C ATOM 874 CZ TYR A 62 -16.228 9.234 -10.776 1.00 0.00 C ATOM 875 OH TYR A 62 -17.533 8.850 -10.990 1.00 0.00 O ATOM 0 H TYR A 62 -11.841 10.061 -12.671 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.998 12.468 -10.945 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -11.565 9.667 -9.939 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -12.172 11.071 -9.084 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -14.523 11.835 -9.459 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -13.064 8.232 -11.204 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -16.831 11.096 -9.864 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -15.368 7.492 -11.603 1.00 0.00 H new ATOM 0 HH TYR A 62 -17.548 7.973 -11.427 1.00 0.00 H new ATOM 885 N LYS A 63 -9.546 11.100 -9.957 1.00 0.00 N ATOM 886 CA LYS A 63 -8.107 10.984 -9.832 1.00 0.00 C ATOM 887 C LYS A 63 -7.755 10.024 -8.709 1.00 0.00 C ATOM 888 O LYS A 63 -8.521 9.854 -7.762 1.00 0.00 O ATOM 889 CB LYS A 63 -7.479 12.357 -9.565 1.00 0.00 C ATOM 890 CG LYS A 63 -6.159 12.576 -10.289 1.00 0.00 C ATOM 891 CD LYS A 63 -6.376 13.109 -11.695 1.00 0.00 C ATOM 892 CE LYS A 63 -6.146 14.611 -11.764 1.00 0.00 C ATOM 893 NZ LYS A 63 -5.154 14.976 -12.810 1.00 0.00 N ATOM 0 H LYS A 63 -10.062 10.896 -9.101 1.00 0.00 H new ATOM 0 HA LYS A 63 -7.709 10.595 -10.769 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -8.182 13.133 -9.867 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -7.319 12.471 -8.493 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.545 13.277 -9.724 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -5.609 11.636 -10.336 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.700 12.604 -12.385 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -7.391 12.880 -12.019 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -7.091 15.113 -11.970 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.799 14.969 -10.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -5.027 16.008 -12.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.244 14.518 -12.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.496 14.657 -13.739 1.00 0.00 H new ATOM 907 N ALA A 64 -6.615 9.379 -8.827 1.00 0.00 N ATOM 908 CA ALA A 64 -6.123 8.522 -7.765 1.00 0.00 C ATOM 909 C ALA A 64 -4.684 8.878 -7.441 1.00 0.00 C ATOM 910 O ALA A 64 -3.843 8.978 -8.334 1.00 0.00 O ATOM 911 CB ALA A 64 -6.234 7.056 -8.150 1.00 0.00 C ATOM 0 H ALA A 64 -6.010 9.430 -9.647 1.00 0.00 H new ATOM 0 HA ALA A 64 -6.738 8.682 -6.879 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -5.858 6.437 -7.336 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -7.278 6.808 -8.342 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -5.646 6.870 -9.049 1.00 0.00 H new ATOM 917 N THR A 65 -4.403 9.087 -6.174 1.00 0.00 N ATOM 918 CA THR A 65 -3.064 9.429 -5.741 1.00 0.00 C ATOM 919 C THR A 65 -2.552 8.403 -4.746 1.00 0.00 C ATOM 920 O THR A 65 -2.960 8.389 -3.588 1.00 0.00 O ATOM 921 CB THR A 65 -3.029 10.823 -5.107 1.00 0.00 C ATOM 922 OG1 THR A 65 -3.995 11.677 -5.749 1.00 0.00 O ATOM 923 CG2 THR A 65 -1.641 11.435 -5.218 1.00 0.00 C ATOM 0 H THR A 65 -5.088 9.026 -5.420 1.00 0.00 H new ATOM 0 HA THR A 65 -2.420 9.431 -6.620 1.00 0.00 H new ATOM 0 HB THR A 65 -3.277 10.726 -4.050 1.00 0.00 H new ATOM 0 HG1 THR A 65 -3.969 12.566 -5.338 1.00 0.00 H new ATOM 0 HG21 THR A 65 -1.642 12.424 -4.761 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.921 10.799 -4.704 1.00 0.00 H new ATOM 0 HG23 THR A 65 -1.364 11.521 -6.269 1.00 0.00 H new ATOM 931 N LEU A 66 -1.676 7.530 -5.211 1.00 0.00 N ATOM 932 CA LEU A 66 -1.132 6.475 -4.370 1.00 0.00 C ATOM 933 C LEU A 66 -0.208 7.051 -3.293 1.00 0.00 C ATOM 934 O LEU A 66 0.873 7.556 -3.578 1.00 0.00 O ATOM 935 CB LEU A 66 -0.443 5.362 -5.211 1.00 0.00 C ATOM 936 CG LEU A 66 0.809 5.700 -6.071 1.00 0.00 C ATOM 937 CD1 LEU A 66 0.826 7.135 -6.586 1.00 0.00 C ATOM 938 CD2 LEU A 66 2.084 5.394 -5.300 1.00 0.00 C ATOM 0 H LEU A 66 -1.325 7.530 -6.169 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.965 5.997 -3.855 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -0.159 4.565 -4.524 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -1.196 4.950 -5.883 1.00 0.00 H new ATOM 0 HG LEU A 66 0.754 5.061 -6.953 1.00 0.00 H new ATOM 0 HD11 LEU A 66 1.727 7.299 -7.177 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -0.052 7.309 -7.208 1.00 0.00 H new ATOM 0 HD13 LEU A 66 0.815 7.825 -5.742 1.00 0.00 H new ATOM 0 HD21 LEU A 66 2.949 5.636 -5.917 1.00 0.00 H new ATOM 0 HD22 LEU A 66 2.110 5.991 -4.388 1.00 0.00 H new ATOM 0 HD23 LEU A 66 2.108 4.335 -5.042 1.00 0.00 H new ATOM 950 N ALA A 67 -0.673 7.011 -2.052 1.00 0.00 N ATOM 951 CA ALA A 67 0.103 7.508 -0.924 1.00 0.00 C ATOM 952 C ALA A 67 -0.167 6.666 0.313 1.00 0.00 C ATOM 953 O ALA A 67 0.186 7.049 1.428 1.00 0.00 O ATOM 954 CB ALA A 67 -0.218 8.972 -0.659 1.00 0.00 C ATOM 0 H ALA A 67 -1.588 6.638 -1.800 1.00 0.00 H new ATOM 0 HA ALA A 67 1.162 7.431 -1.169 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.371 9.326 0.187 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.024 9.563 -1.542 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -1.279 9.077 -0.432 1.00 0.00 H new ATOM 960 N ASP A 68 -0.776 5.509 0.074 1.00 0.00 N ATOM 961 CA ASP A 68 -1.174 4.565 1.122 1.00 0.00 C ATOM 962 C ASP A 68 -1.959 5.238 2.248 1.00 0.00 C ATOM 963 O ASP A 68 -1.372 5.744 3.208 1.00 0.00 O ATOM 964 CB ASP A 68 0.039 3.836 1.694 1.00 0.00 C ATOM 965 CG ASP A 68 -0.043 2.346 1.446 1.00 0.00 C ATOM 966 OD1 ASP A 68 0.318 1.899 0.341 1.00 0.00 O ATOM 967 OD2 ASP A 68 -0.455 1.613 2.372 1.00 0.00 O ATOM 0 H ASP A 68 -1.012 5.193 -0.866 1.00 0.00 H new ATOM 0 HA ASP A 68 -1.835 3.839 0.648 1.00 0.00 H new ATOM 0 HB2 ASP A 68 0.949 4.232 1.243 1.00 0.00 H new ATOM 0 HB3 ASP A 68 0.106 4.025 2.765 1.00 0.00 H new ATOM 972 N ALA A 69 -3.286 5.223 2.117 1.00 0.00 N ATOM 973 CA ALA A 69 -4.196 5.786 3.119 1.00 0.00 C ATOM 974 C ALA A 69 -4.077 7.307 3.199 1.00 0.00 C ATOM 975 O ALA A 69 -3.240 7.809 3.975 1.00 0.00 O ATOM 976 CB ALA A 69 -3.974 5.150 4.488 1.00 0.00 C ATOM 977 OXT ALA A 69 -4.828 7.997 2.482 1.00 0.00 O ATOM 0 H ALA A 69 -3.763 4.819 1.311 1.00 0.00 H new ATOM 0 HA ALA A 69 -5.211 5.552 2.799 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.664 5.589 5.209 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -4.151 4.076 4.423 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.949 5.330 4.811 1.00 0.00 H new TER 983 ALA A 69 HETATM 984 HG HG A 70 -18.807 11.057 -3.504 1.00 0.00 HG2+