USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 304 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 0 SER OG : rot 15:sc= 0.941 USER MOD Single : A 1 MET CE :methyl -158:sc= -0.113 (180deg=-0.628) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= 0.557 K(o=0.56,f=-2.4!) USER MOD Single : A -1 GLY N :NH3+ -118:sc= 0.091 (180deg=0) USER MOD Single : A 11 TYR OH : rot 89:sc= 0.598 USER MOD Single : A 14 HIS : no HE2:sc= -0.0706 K(o=-0.071,f=-0.58) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 18:sc= 0.938 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.0862 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 -13.685 -2.564 15.846 1.00 0.00 N ATOM 2 CA GLY A -1 -12.646 -1.517 15.718 1.00 0.00 C ATOM 3 C GLY A -1 -12.346 -1.193 14.270 1.00 0.00 C ATOM 4 O GLY A -1 -12.894 -1.830 13.367 1.00 0.00 O ATOM 0 H1 GLY A -1 -14.511 -2.174 16.344 1.00 0.00 H new ATOM 0 H2 GLY A -1 -13.971 -2.886 14.900 1.00 0.00 H new ATOM 0 H3 GLY A -1 -13.303 -3.368 16.385 1.00 0.00 H new ATOM 0 HA2 GLY A -1 -12.976 -0.614 16.231 1.00 0.00 H new ATOM 0 HA3 GLY A -1 -11.733 -1.849 16.212 1.00 0.00 H new ATOM 10 N SER A 0 -11.470 -0.211 14.063 1.00 0.00 N ATOM 11 CA SER A 0 -11.076 0.258 12.732 1.00 0.00 C ATOM 12 C SER A 0 -12.291 0.554 11.848 1.00 0.00 C ATOM 13 O SER A 0 -12.653 -0.236 10.975 1.00 0.00 O ATOM 14 CB SER A 0 -10.118 -0.736 12.048 1.00 0.00 C ATOM 15 OG SER A 0 -10.692 -2.028 11.908 1.00 0.00 O ATOM 0 H SER A 0 -11.007 0.288 14.823 1.00 0.00 H new ATOM 0 HA SER A 0 -10.540 1.197 12.869 1.00 0.00 H new ATOM 0 HB2 SER A 0 -9.843 -0.354 11.065 1.00 0.00 H new ATOM 0 HB3 SER A 0 -9.199 -0.810 12.629 1.00 0.00 H new ATOM 0 HG SER A 0 -11.660 -1.973 12.053 1.00 0.00 H new ATOM 21 N MET A 1 -12.911 1.708 12.072 1.00 0.00 N ATOM 22 CA MET A 1 -14.067 2.127 11.284 1.00 0.00 C ATOM 23 C MET A 1 -13.626 2.707 9.944 1.00 0.00 C ATOM 24 O MET A 1 -14.064 3.784 9.539 1.00 0.00 O ATOM 25 CB MET A 1 -14.912 3.155 12.049 1.00 0.00 C ATOM 26 CG MET A 1 -14.127 4.359 12.545 1.00 0.00 C ATOM 27 SD MET A 1 -15.192 5.677 13.161 1.00 0.00 S ATOM 28 CE MET A 1 -15.948 6.239 11.636 1.00 0.00 C ATOM 0 H MET A 1 -12.632 2.372 12.794 1.00 0.00 H new ATOM 0 HA MET A 1 -14.680 1.245 11.100 1.00 0.00 H new ATOM 0 HB2 MET A 1 -15.717 3.502 11.401 1.00 0.00 H new ATOM 0 HB3 MET A 1 -15.379 2.663 12.902 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.449 4.044 13.338 1.00 0.00 H new ATOM 0 HG3 MET A 1 -13.510 4.745 11.733 1.00 0.00 H new ATOM 0 HE1 MET A 1 -16.312 7.258 11.764 1.00 0.00 H new ATOM 0 HE2 MET A 1 -15.210 6.215 10.834 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.782 5.585 11.381 1.00 0.00 H new ATOM 38 N ALA A 2 -12.757 1.984 9.259 1.00 0.00 N ATOM 39 CA ALA A 2 -12.252 2.406 7.966 1.00 0.00 C ATOM 40 C ALA A 2 -12.381 1.267 6.967 1.00 0.00 C ATOM 41 O ALA A 2 -11.475 1.000 6.175 1.00 0.00 O ATOM 42 CB ALA A 2 -10.805 2.865 8.085 1.00 0.00 C ATOM 0 H ALA A 2 -12.383 1.092 9.583 1.00 0.00 H new ATOM 0 HA ALA A 2 -12.843 3.250 7.609 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -10.441 3.178 7.106 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -10.745 3.703 8.780 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -10.192 2.043 8.454 1.00 0.00 H new ATOM 48 N GLU A 3 -13.519 0.593 7.018 1.00 0.00 N ATOM 49 CA GLU A 3 -13.771 -0.550 6.162 1.00 0.00 C ATOM 50 C GLU A 3 -14.517 -0.137 4.903 1.00 0.00 C ATOM 51 O GLU A 3 -15.047 -0.981 4.183 1.00 0.00 O ATOM 52 CB GLU A 3 -14.565 -1.620 6.909 1.00 0.00 C ATOM 53 CG GLU A 3 -13.843 -2.172 8.120 1.00 0.00 C ATOM 54 CD GLU A 3 -14.592 -3.311 8.771 1.00 0.00 C ATOM 55 OE1 GLU A 3 -14.448 -4.463 8.307 1.00 0.00 O ATOM 56 OE2 GLU A 3 -15.317 -3.066 9.756 1.00 0.00 O ATOM 0 H GLU A 3 -14.287 0.822 7.649 1.00 0.00 H new ATOM 0 HA GLU A 3 -12.806 -0.965 5.872 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.519 -1.199 7.225 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -14.789 -2.439 6.225 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.852 -2.516 7.823 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.698 -1.374 8.848 1.00 0.00 H new ATOM 63 N ALA A 4 -14.565 1.167 4.644 1.00 0.00 N ATOM 64 CA ALA A 4 -15.147 1.674 3.407 1.00 0.00 C ATOM 65 C ALA A 4 -14.377 1.112 2.221 1.00 0.00 C ATOM 66 O ALA A 4 -14.936 0.848 1.156 1.00 0.00 O ATOM 67 CB ALA A 4 -15.131 3.194 3.390 1.00 0.00 C ATOM 0 H ALA A 4 -14.209 1.888 5.272 1.00 0.00 H new ATOM 0 HA ALA A 4 -16.187 1.353 3.341 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -15.570 3.552 2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.709 3.573 4.233 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -14.103 3.548 3.467 1.00 0.00 H new ATOM 73 N SER A 5 -13.081 0.944 2.426 1.00 0.00 N ATOM 74 CA SER A 5 -12.241 0.223 1.496 1.00 0.00 C ATOM 75 C SER A 5 -11.870 -1.127 2.108 1.00 0.00 C ATOM 76 O SER A 5 -11.083 -1.191 3.056 1.00 0.00 O ATOM 77 CB SER A 5 -10.986 1.038 1.189 1.00 0.00 C ATOM 78 OG SER A 5 -11.329 2.333 0.724 1.00 0.00 O ATOM 0 H SER A 5 -12.586 1.305 3.242 1.00 0.00 H new ATOM 0 HA SER A 5 -12.777 0.058 0.561 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.371 1.119 2.085 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.387 0.523 0.437 1.00 0.00 H new ATOM 0 HG SER A 5 -10.512 2.840 0.535 1.00 0.00 H new ATOM 84 N PRO A 6 -12.475 -2.217 1.590 1.00 0.00 N ATOM 85 CA PRO A 6 -12.270 -3.584 2.097 1.00 0.00 C ATOM 86 C PRO A 6 -10.801 -3.947 2.301 1.00 0.00 C ATOM 87 O PRO A 6 -10.466 -4.714 3.203 1.00 0.00 O ATOM 88 CB PRO A 6 -12.887 -4.453 1.003 1.00 0.00 C ATOM 89 CG PRO A 6 -13.959 -3.603 0.421 1.00 0.00 C ATOM 90 CD PRO A 6 -13.441 -2.192 0.471 1.00 0.00 C ATOM 0 HA PRO A 6 -12.716 -3.714 3.083 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.148 -4.731 0.252 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.291 -5.379 1.411 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -14.181 -3.901 -0.604 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.885 -3.699 0.988 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -12.962 -1.907 -0.466 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -14.243 -1.476 0.650 1.00 0.00 H new ATOM 98 N HIS A 7 -9.929 -3.404 1.460 1.00 0.00 N ATOM 99 CA HIS A 7 -8.497 -3.606 1.621 1.00 0.00 C ATOM 100 C HIS A 7 -7.734 -2.356 1.193 1.00 0.00 C ATOM 101 O HIS A 7 -8.071 -1.728 0.189 1.00 0.00 O ATOM 102 CB HIS A 7 -8.007 -4.825 0.817 1.00 0.00 C ATOM 103 CG HIS A 7 -8.046 -4.659 -0.673 1.00 0.00 C ATOM 104 ND1 HIS A 7 -7.033 -4.056 -1.393 1.00 0.00 N ATOM 105 CD2 HIS A 7 -8.977 -5.031 -1.581 1.00 0.00 C ATOM 106 CE1 HIS A 7 -7.343 -4.063 -2.675 1.00 0.00 C ATOM 107 NE2 HIS A 7 -8.516 -4.649 -2.815 1.00 0.00 N ATOM 0 H HIS A 7 -10.188 -2.823 0.663 1.00 0.00 H new ATOM 0 HA HIS A 7 -8.305 -3.799 2.677 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -6.983 -5.051 1.116 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.615 -5.688 1.087 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.178 -3.666 -0.995 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.909 -5.535 -1.373 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.739 -3.658 -3.474 1.00 0.00 H new ATOM 116 N PRO A 8 -6.718 -1.963 1.970 1.00 0.00 N ATOM 117 CA PRO A 8 -5.807 -0.875 1.597 1.00 0.00 C ATOM 118 C PRO A 8 -5.092 -1.166 0.277 1.00 0.00 C ATOM 119 O PRO A 8 -4.993 -2.326 -0.140 1.00 0.00 O ATOM 120 CB PRO A 8 -4.803 -0.845 2.756 1.00 0.00 C ATOM 121 CG PRO A 8 -5.528 -1.456 3.900 1.00 0.00 C ATOM 122 CD PRO A 8 -6.393 -2.521 3.295 1.00 0.00 C ATOM 0 HA PRO A 8 -6.327 0.071 1.445 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.901 -1.407 2.513 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.492 0.174 2.984 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.833 -1.879 4.626 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.128 -0.714 4.427 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.867 -3.472 3.215 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.289 -2.701 3.889 1.00 0.00 H new ATOM 130 N GLY A 9 -4.600 -0.123 -0.378 1.00 0.00 N ATOM 131 CA GLY A 9 -3.934 -0.303 -1.650 1.00 0.00 C ATOM 132 C GLY A 9 -2.912 0.777 -1.916 1.00 0.00 C ATOM 133 O GLY A 9 -1.759 0.490 -2.231 1.00 0.00 O ATOM 0 H GLY A 9 -4.651 0.842 -0.051 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.444 -1.277 -1.667 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.675 -0.305 -2.449 1.00 0.00 H new ATOM 137 N ARG A 10 -3.338 2.020 -1.789 1.00 0.00 N ATOM 138 CA ARG A 10 -2.453 3.159 -1.976 1.00 0.00 C ATOM 139 C ARG A 10 -1.482 3.299 -0.807 1.00 0.00 C ATOM 140 O ARG A 10 -1.862 3.689 0.300 1.00 0.00 O ATOM 141 CB ARG A 10 -3.268 4.441 -2.137 1.00 0.00 C ATOM 142 CG ARG A 10 -4.348 4.605 -1.082 1.00 0.00 C ATOM 143 CD ARG A 10 -4.822 6.040 -0.982 1.00 0.00 C ATOM 144 NE ARG A 10 -6.229 6.184 -1.358 1.00 0.00 N ATOM 145 CZ ARG A 10 -7.117 6.892 -0.659 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.763 7.464 0.485 1.00 0.00 N ATOM 147 NH2 ARG A 10 -8.368 7.005 -1.090 1.00 0.00 N ATOM 0 H ARG A 10 -4.299 2.269 -1.555 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.872 2.989 -2.883 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.596 5.298 -2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.731 4.447 -3.124 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.192 3.959 -1.323 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.964 4.281 -0.115 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.682 6.397 0.038 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.209 6.669 -1.627 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.550 5.715 -2.205 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.809 7.363 0.832 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.445 8.005 1.017 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.652 6.550 -1.958 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.045 7.547 -0.553 1.00 0.00 H new ATOM 161 N TYR A 11 -0.232 2.959 -1.051 1.00 0.00 N ATOM 162 CA TYR A 11 0.810 3.110 -0.050 1.00 0.00 C ATOM 163 C TYR A 11 1.915 4.001 -0.565 1.00 0.00 C ATOM 164 O TYR A 11 1.991 4.286 -1.756 1.00 0.00 O ATOM 165 CB TYR A 11 1.403 1.761 0.340 1.00 0.00 C ATOM 166 CG TYR A 11 0.622 1.028 1.400 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.643 0.528 1.142 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.163 0.829 2.660 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.346 -0.153 2.112 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.472 0.148 3.636 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.785 -0.343 3.357 1.00 0.00 C ATOM 172 OH TYR A 11 -1.483 -1.028 4.328 1.00 0.00 O ATOM 0 H TYR A 11 0.090 2.574 -1.939 1.00 0.00 H new ATOM 0 HA TYR A 11 0.352 3.563 0.829 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.466 1.133 -0.549 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.422 1.913 0.695 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.085 0.674 0.167 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.147 1.216 2.881 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.333 -0.536 1.898 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.911 -0.000 4.612 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.281 -1.985 4.262 1.00 0.00 H new ATOM 182 N PHE A 12 2.764 4.438 0.337 1.00 0.00 N ATOM 183 CA PHE A 12 3.922 5.218 -0.030 1.00 0.00 C ATOM 184 C PHE A 12 5.159 4.625 0.618 1.00 0.00 C ATOM 185 O PHE A 12 5.315 4.666 1.836 1.00 0.00 O ATOM 186 CB PHE A 12 3.735 6.666 0.399 1.00 0.00 C ATOM 187 CG PHE A 12 4.617 7.618 -0.337 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.225 8.107 -1.567 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.827 8.023 0.194 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.026 8.990 -2.263 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.638 8.905 -0.495 1.00 0.00 C ATOM 192 CZ PHE A 12 6.235 9.390 -1.726 1.00 0.00 C ATOM 0 H PHE A 12 2.672 4.264 1.338 1.00 0.00 H new ATOM 0 HA PHE A 12 4.045 5.195 -1.113 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.695 6.952 0.245 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.933 6.750 1.468 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.281 7.795 -1.989 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.142 7.647 1.156 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.709 9.367 -3.224 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.583 9.214 -0.074 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.865 10.081 -2.267 1.00 0.00 H new ATOM 202 N CYS A 13 6.025 4.057 -0.196 1.00 0.00 N ATOM 203 CA CYS A 13 7.218 3.410 0.309 1.00 0.00 C ATOM 204 C CYS A 13 8.240 4.448 0.746 1.00 0.00 C ATOM 205 O CYS A 13 8.553 5.367 0.000 1.00 0.00 O ATOM 206 CB CYS A 13 7.818 2.488 -0.753 1.00 0.00 C ATOM 207 SG CYS A 13 9.434 1.813 -0.307 1.00 0.00 S ATOM 0 H CYS A 13 5.925 4.030 -1.211 1.00 0.00 H new ATOM 0 HA CYS A 13 6.943 2.807 1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.129 1.664 -0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.911 3.040 -1.689 1.00 0.00 H new ATOM 212 N HIS A 14 8.754 4.288 1.956 1.00 0.00 N ATOM 213 CA HIS A 14 9.745 5.208 2.499 1.00 0.00 C ATOM 214 C HIS A 14 11.135 4.895 1.961 1.00 0.00 C ATOM 215 O HIS A 14 12.044 5.716 2.043 1.00 0.00 O ATOM 216 CB HIS A 14 9.743 5.150 4.028 1.00 0.00 C ATOM 217 CG HIS A 14 8.800 6.127 4.659 1.00 0.00 C ATOM 218 ND1 HIS A 14 8.934 6.573 5.955 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.709 6.755 4.160 1.00 0.00 C ATOM 220 CE1 HIS A 14 7.970 7.430 6.227 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.214 7.558 5.156 1.00 0.00 N ATOM 0 H HIS A 14 8.500 3.526 2.584 1.00 0.00 H new ATOM 0 HA HIS A 14 9.478 6.217 2.184 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.476 4.142 4.346 1.00 0.00 H new ATOM 0 HB3 HIS A 14 10.752 5.343 4.393 1.00 0.00 H new ATOM 0 HD1 HIS A 14 9.666 6.285 6.604 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.305 6.644 3.165 1.00 0.00 H new ATOM 0 HE1 HIS A 14 7.825 7.940 7.168 1.00 0.00 H new ATOM 230 N CYS A 15 11.287 3.706 1.399 1.00 0.00 N ATOM 231 CA CYS A 15 12.557 3.291 0.824 1.00 0.00 C ATOM 232 C CYS A 15 12.674 3.789 -0.615 1.00 0.00 C ATOM 233 O CYS A 15 13.723 4.269 -1.041 1.00 0.00 O ATOM 234 CB CYS A 15 12.670 1.764 0.872 1.00 0.00 C ATOM 235 SG CYS A 15 14.278 1.110 0.374 1.00 0.00 S ATOM 0 H CYS A 15 10.545 3.010 1.329 1.00 0.00 H new ATOM 0 HA CYS A 15 13.371 3.725 1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.455 1.429 1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.903 1.336 0.226 1.00 0.00 H new ATOM 0 HG CYS A 15 14.262 -0.187 0.454 1.00 0.00 H new ATOM 241 N CYS A 16 11.577 3.689 -1.355 1.00 0.00 N ATOM 242 CA CYS A 16 11.552 4.120 -2.752 1.00 0.00 C ATOM 243 C CYS A 16 11.094 5.572 -2.875 1.00 0.00 C ATOM 244 O CYS A 16 11.280 6.212 -3.909 1.00 0.00 O ATOM 245 CB CYS A 16 10.617 3.234 -3.578 1.00 0.00 C ATOM 246 SG CYS A 16 11.084 1.486 -3.666 1.00 0.00 S ATOM 0 H CYS A 16 10.692 3.314 -1.014 1.00 0.00 H new ATOM 0 HA CYS A 16 12.569 4.033 -3.133 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.613 3.304 -3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.568 3.631 -4.592 1.00 0.00 H new ATOM 251 N SER A 17 10.493 6.067 -1.794 1.00 0.00 N ATOM 252 CA SER A 17 9.853 7.387 -1.741 1.00 0.00 C ATOM 253 C SER A 17 8.882 7.590 -2.905 1.00 0.00 C ATOM 254 O SER A 17 8.818 8.663 -3.509 1.00 0.00 O ATOM 255 CB SER A 17 10.882 8.525 -1.659 1.00 0.00 C ATOM 256 OG SER A 17 11.831 8.480 -2.716 1.00 0.00 O ATOM 0 H SER A 17 10.434 5.556 -0.913 1.00 0.00 H new ATOM 0 HA SER A 17 9.270 7.419 -0.820 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.362 9.483 -1.683 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.404 8.470 -0.704 1.00 0.00 H new ATOM 0 HG SER A 17 11.488 7.916 -3.440 1.00 0.00 H new ATOM 262 N VAL A 18 8.115 6.545 -3.202 1.00 0.00 N ATOM 263 CA VAL A 18 7.120 6.587 -4.266 1.00 0.00 C ATOM 264 C VAL A 18 5.839 5.908 -3.813 1.00 0.00 C ATOM 265 O VAL A 18 5.832 5.154 -2.832 1.00 0.00 O ATOM 266 CB VAL A 18 7.608 5.902 -5.562 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.866 6.558 -6.096 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.839 4.420 -5.334 1.00 0.00 C ATOM 0 H VAL A 18 8.166 5.651 -2.714 1.00 0.00 H new ATOM 0 HA VAL A 18 6.942 7.640 -4.483 1.00 0.00 H new ATOM 0 HB VAL A 18 6.825 6.020 -6.311 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.182 6.051 -7.008 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.665 7.607 -6.315 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.657 6.488 -5.350 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.182 3.959 -6.260 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.594 4.284 -4.560 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.907 3.951 -5.018 1.00 0.00 H new ATOM 278 N GLU A 19 4.770 6.171 -4.541 1.00 0.00 N ATOM 279 CA GLU A 19 3.464 5.629 -4.211 1.00 0.00 C ATOM 280 C GLU A 19 3.312 4.242 -4.830 1.00 0.00 C ATOM 281 O GLU A 19 3.476 4.077 -6.037 1.00 0.00 O ATOM 282 CB GLU A 19 2.367 6.559 -4.725 1.00 0.00 C ATOM 283 CG GLU A 19 1.013 6.299 -4.101 1.00 0.00 C ATOM 284 CD GLU A 19 -0.119 6.443 -5.094 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.463 5.442 -5.757 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.666 7.559 -5.222 1.00 0.00 O ATOM 0 H GLU A 19 4.781 6.762 -5.372 1.00 0.00 H new ATOM 0 HA GLU A 19 3.373 5.547 -3.128 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.656 7.592 -4.529 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.287 6.450 -5.807 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.997 5.294 -3.680 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.858 6.993 -3.275 1.00 0.00 H new ATOM 293 N ILE A 20 2.984 3.258 -4.009 1.00 0.00 N ATOM 294 CA ILE A 20 2.957 1.864 -4.440 1.00 0.00 C ATOM 295 C ILE A 20 1.650 1.186 -4.071 1.00 0.00 C ATOM 296 O ILE A 20 0.833 1.731 -3.328 1.00 0.00 O ATOM 297 CB ILE A 20 4.100 1.046 -3.799 1.00 0.00 C ATOM 298 CG1 ILE A 20 4.054 1.178 -2.277 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.454 1.484 -4.334 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.179 -0.140 -1.552 1.00 0.00 C ATOM 0 H ILE A 20 2.730 3.398 -3.031 1.00 0.00 H new ATOM 0 HA ILE A 20 3.074 1.888 -5.523 1.00 0.00 H new ATOM 0 HB ILE A 20 3.960 -0.002 -4.064 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.858 1.839 -1.954 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.116 1.653 -1.990 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.239 0.891 -3.865 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.484 1.337 -5.414 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.611 2.539 -4.107 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.138 0.031 -0.476 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.360 -0.796 -1.846 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.129 -0.608 -1.809 1.00 0.00 H new ATOM 312 N VAL A 21 1.458 0.007 -4.635 1.00 0.00 N ATOM 313 CA VAL A 21 0.416 -0.906 -4.208 1.00 0.00 C ATOM 314 C VAL A 21 1.079 -2.198 -3.711 1.00 0.00 C ATOM 315 O VAL A 21 1.603 -2.988 -4.499 1.00 0.00 O ATOM 316 CB VAL A 21 -0.591 -1.189 -5.347 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.135 -1.496 -6.647 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.541 -2.319 -4.972 1.00 0.00 C ATOM 0 H VAL A 21 2.025 -0.345 -5.407 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.156 -0.454 -3.398 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.188 -0.290 -5.498 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.594 -1.692 -7.433 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.753 -0.643 -6.929 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.767 -2.373 -6.512 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.238 -2.496 -5.792 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.969 -3.227 -4.780 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.097 -2.044 -4.076 1.00 0.00 H new ATOM 328 N PRO A 22 1.095 -2.400 -2.386 1.00 0.00 N ATOM 329 CA PRO A 22 1.872 -3.467 -1.742 1.00 0.00 C ATOM 330 C PRO A 22 1.398 -4.869 -2.073 1.00 0.00 C ATOM 331 O PRO A 22 0.261 -5.082 -2.500 1.00 0.00 O ATOM 332 CB PRO A 22 1.659 -3.222 -0.245 1.00 0.00 C ATOM 333 CG PRO A 22 1.118 -1.848 -0.141 1.00 0.00 C ATOM 334 CD PRO A 22 0.350 -1.612 -1.401 1.00 0.00 C ATOM 0 HA PRO A 22 2.907 -3.427 -2.080 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.966 -3.950 0.177 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.595 -3.318 0.305 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.475 -1.747 0.733 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.921 -1.119 -0.031 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.684 -1.946 -1.313 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.322 -0.555 -1.666 1.00 0.00 H new ATOM 342 N ARG A 23 2.290 -5.825 -1.861 1.00 0.00 N ATOM 343 CA ARG A 23 1.916 -7.224 -1.863 1.00 0.00 C ATOM 344 C ARG A 23 1.236 -7.512 -0.536 1.00 0.00 C ATOM 345 O ARG A 23 1.901 -7.699 0.477 1.00 0.00 O ATOM 346 CB ARG A 23 3.151 -8.115 -2.012 1.00 0.00 C ATOM 347 CG ARG A 23 3.932 -7.897 -3.299 1.00 0.00 C ATOM 348 CD ARG A 23 5.113 -8.844 -3.376 1.00 0.00 C ATOM 349 NE ARG A 23 6.003 -8.540 -4.494 1.00 0.00 N ATOM 350 CZ ARG A 23 7.295 -8.864 -4.519 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.823 -9.557 -3.515 1.00 0.00 N ATOM 352 NH2 ARG A 23 8.052 -8.518 -5.556 1.00 0.00 N ATOM 0 H ARG A 23 3.280 -5.653 -1.685 1.00 0.00 H new ATOM 0 HA ARG A 23 1.251 -7.433 -2.701 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.814 -7.940 -1.165 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.839 -9.158 -1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.279 -8.052 -4.157 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.282 -6.866 -3.347 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.676 -8.794 -2.444 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.749 -9.867 -3.474 1.00 0.00 H new ATOM 0 HE ARG A 23 5.613 -8.052 -5.301 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.239 -9.840 -2.728 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.812 -9.806 -3.532 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.644 -8.003 -6.336 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.041 -8.768 -5.571 1.00 0.00 H new ATOM 366 N LEU A 24 -0.088 -7.549 -0.557 1.00 0.00 N ATOM 367 CA LEU A 24 -0.897 -7.553 0.657 1.00 0.00 C ATOM 368 C LEU A 24 -0.572 -8.702 1.626 1.00 0.00 C ATOM 369 O LEU A 24 -0.523 -8.473 2.834 1.00 0.00 O ATOM 370 CB LEU A 24 -2.373 -7.553 0.284 1.00 0.00 C ATOM 371 CG LEU A 24 -3.145 -6.315 0.739 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.296 -6.301 2.251 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.449 -5.048 0.266 1.00 0.00 C ATOM 0 H LEU A 24 -0.635 -7.577 -1.418 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.648 -6.643 1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.460 -7.642 -0.799 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.843 -8.437 0.715 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.139 -6.352 0.294 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.848 -5.411 2.553 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.838 -7.191 2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.310 -6.291 2.715 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.013 -4.177 0.599 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.442 -5.009 0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.392 -5.049 -0.823 1.00 0.00 H new ATOM 385 N PRO A 25 -0.370 -9.950 1.143 1.00 0.00 N ATOM 386 CA PRO A 25 0.014 -11.076 2.009 1.00 0.00 C ATOM 387 C PRO A 25 1.274 -10.805 2.840 1.00 0.00 C ATOM 388 O PRO A 25 1.375 -11.241 3.989 1.00 0.00 O ATOM 389 CB PRO A 25 0.271 -12.205 1.012 1.00 0.00 C ATOM 390 CG PRO A 25 -0.605 -11.885 -0.137 1.00 0.00 C ATOM 391 CD PRO A 25 -0.553 -10.394 -0.255 1.00 0.00 C ATOM 0 HA PRO A 25 -0.757 -11.291 2.749 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.319 -12.242 0.715 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.026 -13.177 1.440 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.252 -12.366 -1.049 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.624 -12.233 0.034 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.270 -10.069 -0.892 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.469 -9.992 -0.688 1.00 0.00 H new ATOM 399 N ASP A 26 2.230 -10.085 2.261 1.00 0.00 N ATOM 400 CA ASP A 26 3.497 -9.807 2.940 1.00 0.00 C ATOM 401 C ASP A 26 3.533 -8.393 3.506 1.00 0.00 C ATOM 402 O ASP A 26 4.340 -8.081 4.386 1.00 0.00 O ATOM 403 CB ASP A 26 4.682 -9.991 1.986 1.00 0.00 C ATOM 404 CG ASP A 26 4.959 -11.439 1.642 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.711 -12.096 2.387 1.00 0.00 O ATOM 406 OD2 ASP A 26 4.449 -11.919 0.611 1.00 0.00 O ATOM 0 H ASP A 26 2.155 -9.683 1.326 1.00 0.00 H new ATOM 0 HA ASP A 26 3.576 -10.518 3.762 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.488 -9.438 1.067 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.573 -9.556 2.438 1.00 0.00 H new ATOM 411 N TYR A 27 2.652 -7.549 2.976 1.00 0.00 N ATOM 412 CA TYR A 27 2.594 -6.129 3.316 1.00 0.00 C ATOM 413 C TYR A 27 3.913 -5.428 3.012 1.00 0.00 C ATOM 414 O TYR A 27 4.372 -4.585 3.785 1.00 0.00 O ATOM 415 CB TYR A 27 2.207 -5.915 4.783 1.00 0.00 C ATOM 416 CG TYR A 27 0.754 -5.539 4.989 1.00 0.00 C ATOM 417 CD1 TYR A 27 0.101 -4.682 4.107 1.00 0.00 C ATOM 418 CD2 TYR A 27 0.038 -6.030 6.075 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.218 -4.329 4.301 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.284 -5.677 6.275 1.00 0.00 C ATOM 421 CZ TYR A 27 -1.906 -4.827 5.387 1.00 0.00 C ATOM 422 OH TYR A 27 -3.222 -4.469 5.584 1.00 0.00 O ATOM 0 H TYR A 27 1.951 -7.834 2.292 1.00 0.00 H new ATOM 0 HA TYR A 27 1.818 -5.686 2.691 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.418 -6.828 5.340 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.837 -5.132 5.204 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.637 -4.287 3.256 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.522 -6.697 6.773 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.710 -3.665 3.605 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.827 -6.066 7.124 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.562 -4.906 6.393 1.00 0.00 H new ATOM 432 N ILE A 28 4.518 -5.767 1.878 1.00 0.00 N ATOM 433 CA ILE A 28 5.778 -5.159 1.491 1.00 0.00 C ATOM 434 C ILE A 28 5.640 -4.342 0.216 1.00 0.00 C ATOM 435 O ILE A 28 4.555 -4.196 -0.341 1.00 0.00 O ATOM 436 CB ILE A 28 6.893 -6.202 1.278 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.434 -7.293 0.305 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.327 -6.804 2.605 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.512 -8.301 -0.028 1.00 0.00 C ATOM 0 H ILE A 28 4.156 -6.455 1.218 1.00 0.00 H new ATOM 0 HA ILE A 28 6.053 -4.507 2.320 1.00 0.00 H new ATOM 0 HB ILE A 28 7.754 -5.698 0.839 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.580 -7.816 0.735 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.089 -6.824 -0.617 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.114 -7.537 2.432 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.703 -6.015 3.257 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.475 -7.291 3.079 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.115 -9.043 -0.721 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.358 -7.790 -0.488 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.841 -8.797 0.885 1.00 0.00 H new ATOM 451 N CYS A 29 6.770 -3.851 -0.248 1.00 0.00 N ATOM 452 CA CYS A 29 6.847 -3.034 -1.443 1.00 0.00 C ATOM 453 C CYS A 29 6.999 -3.941 -2.652 1.00 0.00 C ATOM 454 O CYS A 29 7.711 -4.940 -2.584 1.00 0.00 O ATOM 455 CB CYS A 29 8.073 -2.133 -1.301 1.00 0.00 C ATOM 456 SG CYS A 29 8.348 -0.919 -2.607 1.00 0.00 S ATOM 0 H CYS A 29 7.673 -4.010 0.199 1.00 0.00 H new ATOM 0 HA CYS A 29 5.949 -2.430 -1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.995 -1.600 -0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.956 -2.769 -1.237 1.00 0.00 H new ATOM 461 N PRO A 30 6.353 -3.613 -3.777 1.00 0.00 N ATOM 462 CA PRO A 30 6.448 -4.425 -4.978 1.00 0.00 C ATOM 463 C PRO A 30 7.745 -4.124 -5.707 1.00 0.00 C ATOM 464 O PRO A 30 8.125 -4.812 -6.649 1.00 0.00 O ATOM 465 CB PRO A 30 5.235 -3.981 -5.795 1.00 0.00 C ATOM 466 CG PRO A 30 5.012 -2.558 -5.403 1.00 0.00 C ATOM 467 CD PRO A 30 5.518 -2.411 -3.989 1.00 0.00 C ATOM 0 HA PRO A 30 6.453 -5.498 -4.785 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.424 -4.072 -6.865 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.362 -4.594 -5.572 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.543 -1.884 -6.076 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.954 -2.301 -5.464 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.098 -1.496 -3.866 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.696 -2.366 -3.274 1.00 0.00 H new ATOM 475 N ARG A 31 8.416 -3.075 -5.243 1.00 0.00 N ATOM 476 CA ARG A 31 9.665 -2.640 -5.824 1.00 0.00 C ATOM 477 C ARG A 31 10.853 -3.161 -5.020 1.00 0.00 C ATOM 478 O ARG A 31 11.666 -3.921 -5.534 1.00 0.00 O ATOM 479 CB ARG A 31 9.707 -1.114 -5.873 1.00 0.00 C ATOM 480 CG ARG A 31 8.346 -0.474 -6.053 1.00 0.00 C ATOM 481 CD ARG A 31 8.456 0.990 -6.439 1.00 0.00 C ATOM 482 NE ARG A 31 9.347 1.205 -7.580 1.00 0.00 N ATOM 483 CZ ARG A 31 9.085 2.036 -8.591 1.00 0.00 C ATOM 484 NH1 ARG A 31 7.940 2.706 -8.634 1.00 0.00 N ATOM 485 NH2 ARG A 31 9.974 2.194 -9.563 1.00 0.00 N ATOM 0 H ARG A 31 8.103 -2.508 -4.455 1.00 0.00 H new ATOM 0 HA ARG A 31 9.731 -3.042 -6.835 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.155 -0.742 -4.952 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.356 -0.803 -6.691 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.791 -1.011 -6.822 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.777 -0.564 -5.128 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.465 1.374 -6.679 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.821 1.561 -5.585 1.00 0.00 H new ATOM 0 HE ARG A 31 10.225 0.686 -7.604 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.252 2.588 -7.890 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.748 3.339 -9.411 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.855 1.681 -9.537 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.776 2.828 -10.337 1.00 0.00 H new ATOM 499 N CYS A 32 10.937 -2.778 -3.742 1.00 0.00 N ATOM 500 CA CYS A 32 12.129 -3.092 -2.956 1.00 0.00 C ATOM 501 C CYS A 32 11.864 -4.184 -1.917 1.00 0.00 C ATOM 502 O CYS A 32 12.788 -4.669 -1.268 1.00 0.00 O ATOM 503 CB CYS A 32 12.692 -1.830 -2.285 1.00 0.00 C ATOM 504 SG CYS A 32 11.644 -1.116 -0.994 1.00 0.00 S ATOM 0 H CYS A 32 10.212 -2.263 -3.242 1.00 0.00 H new ATOM 0 HA CYS A 32 12.875 -3.479 -3.650 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.663 -2.070 -1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.863 -1.075 -3.052 1.00 0.00 H new ATOM 509 N GLU A 33 10.584 -4.556 -1.768 1.00 0.00 N ATOM 510 CA GLU A 33 10.177 -5.670 -0.899 1.00 0.00 C ATOM 511 C GLU A 33 10.642 -5.470 0.542 1.00 0.00 C ATOM 512 O GLU A 33 10.968 -6.426 1.238 1.00 0.00 O ATOM 513 CB GLU A 33 10.724 -6.983 -1.462 1.00 0.00 C ATOM 514 CG GLU A 33 10.286 -7.241 -2.894 1.00 0.00 C ATOM 515 CD GLU A 33 10.934 -8.465 -3.498 1.00 0.00 C ATOM 516 OE1 GLU A 33 10.483 -9.589 -3.200 1.00 0.00 O ATOM 517 OE2 GLU A 33 11.889 -8.313 -4.288 1.00 0.00 O ATOM 0 H GLU A 33 9.807 -4.097 -2.243 1.00 0.00 H new ATOM 0 HA GLU A 33 9.088 -5.705 -0.881 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.813 -6.965 -1.418 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.393 -7.808 -0.832 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.203 -7.359 -2.921 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.527 -6.371 -3.504 1.00 0.00 H new ATOM 524 N SER A 34 10.628 -4.224 0.986 1.00 0.00 N ATOM 525 CA SER A 34 11.164 -3.870 2.293 1.00 0.00 C ATOM 526 C SER A 34 10.100 -3.943 3.387 1.00 0.00 C ATOM 527 O SER A 34 10.240 -4.693 4.349 1.00 0.00 O ATOM 528 CB SER A 34 11.773 -2.466 2.228 1.00 0.00 C ATOM 529 OG SER A 34 12.016 -1.941 3.518 1.00 0.00 O ATOM 0 H SER A 34 10.250 -3.437 0.459 1.00 0.00 H new ATOM 0 HA SER A 34 11.936 -4.594 2.552 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.707 -2.500 1.667 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.100 -1.802 1.686 1.00 0.00 H new ATOM 0 HG SER A 34 12.406 -1.045 3.439 1.00 0.00 H new ATOM 535 N GLY A 35 9.029 -3.181 3.224 1.00 0.00 N ATOM 536 CA GLY A 35 7.995 -3.147 4.232 1.00 0.00 C ATOM 537 C GLY A 35 7.754 -1.746 4.743 1.00 0.00 C ATOM 538 O GLY A 35 6.671 -1.440 5.242 1.00 0.00 O ATOM 0 H GLY A 35 8.859 -2.587 2.412 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.070 -3.546 3.817 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.277 -3.793 5.063 1.00 0.00 H new ATOM 542 N PHE A 36 8.772 -0.897 4.624 1.00 0.00 N ATOM 543 CA PHE A 36 8.646 0.512 4.990 1.00 0.00 C ATOM 544 C PHE A 36 7.719 1.244 4.026 1.00 0.00 C ATOM 545 O PHE A 36 8.170 1.837 3.044 1.00 0.00 O ATOM 546 CB PHE A 36 10.016 1.192 5.001 1.00 0.00 C ATOM 547 CG PHE A 36 10.813 0.911 6.239 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.565 -0.244 6.357 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.804 1.813 7.285 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.297 -0.495 7.503 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.532 1.571 8.434 1.00 0.00 C ATOM 552 CZ PHE A 36 12.280 0.414 8.542 1.00 0.00 C ATOM 0 H PHE A 36 9.694 -1.160 4.277 1.00 0.00 H new ATOM 0 HA PHE A 36 8.218 0.557 5.992 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.583 0.862 4.131 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.879 2.269 4.903 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.581 -0.957 5.546 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.221 2.718 7.204 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.881 -1.400 7.585 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.517 2.284 9.245 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.851 0.221 9.438 1.00 0.00 H new ATOM 562 N ILE A 37 6.424 1.181 4.300 1.00 0.00 N ATOM 563 CA ILE A 37 5.428 1.810 3.452 1.00 0.00 C ATOM 564 C ILE A 37 4.360 2.489 4.293 1.00 0.00 C ATOM 565 O ILE A 37 4.097 2.083 5.423 1.00 0.00 O ATOM 566 CB ILE A 37 4.769 0.784 2.506 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.147 -0.371 3.306 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.788 0.277 1.497 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.705 -1.545 2.456 1.00 0.00 C ATOM 0 H ILE A 37 6.039 0.696 5.110 1.00 0.00 H new ATOM 0 HA ILE A 37 5.939 2.560 2.848 1.00 0.00 H new ATOM 0 HB ILE A 37 3.963 1.273 1.959 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.872 -0.721 4.041 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.288 0.007 3.860 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.314 -0.447 0.834 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.166 1.114 0.910 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.615 -0.200 2.023 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.277 -2.317 3.096 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.955 -1.212 1.738 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.564 -1.951 1.922 1.00 0.00 H new ATOM 581 N GLU A 38 3.756 3.526 3.740 1.00 0.00 N ATOM 582 CA GLU A 38 2.753 4.291 4.455 1.00 0.00 C ATOM 583 C GLU A 38 1.381 4.142 3.811 1.00 0.00 C ATOM 584 O GLU A 38 1.206 4.432 2.631 1.00 0.00 O ATOM 585 CB GLU A 38 3.158 5.756 4.507 1.00 0.00 C ATOM 586 CG GLU A 38 4.386 5.999 5.363 1.00 0.00 C ATOM 587 CD GLU A 38 4.249 5.447 6.768 1.00 0.00 C ATOM 588 OE1 GLU A 38 3.394 5.947 7.531 1.00 0.00 O ATOM 589 OE2 GLU A 38 5.002 4.520 7.123 1.00 0.00 O ATOM 0 H GLU A 38 3.945 3.858 2.794 1.00 0.00 H new ATOM 0 HA GLU A 38 2.687 3.902 5.471 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.351 6.110 3.495 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.327 6.344 4.897 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.252 5.544 4.883 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.578 7.071 5.417 1.00 0.00 H new ATOM 596 N GLU A 39 0.426 3.662 4.594 1.00 0.00 N ATOM 597 CA GLU A 39 -0.948 3.493 4.135 1.00 0.00 C ATOM 598 C GLU A 39 -1.618 4.862 4.043 1.00 0.00 C ATOM 599 O GLU A 39 -1.988 5.449 5.057 1.00 0.00 O ATOM 600 CB GLU A 39 -1.679 2.560 5.113 1.00 0.00 C ATOM 601 CG GLU A 39 -2.969 1.942 4.585 1.00 0.00 C ATOM 602 CD GLU A 39 -4.155 2.880 4.611 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.684 3.150 5.709 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.583 3.329 3.532 1.00 0.00 O ATOM 0 H GLU A 39 0.579 3.379 5.562 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.979 3.042 3.143 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.000 1.756 5.398 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.908 3.119 6.020 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.807 1.606 3.561 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.205 1.058 5.177 1.00 0.00 H new ATOM 611 N LEU A 40 -1.746 5.365 2.821 1.00 0.00 N ATOM 612 CA LEU A 40 -2.174 6.743 2.589 1.00 0.00 C ATOM 613 C LEU A 40 -3.655 6.951 2.895 1.00 0.00 C ATOM 614 O LEU A 40 -4.485 6.832 1.968 1.00 0.00 O ATOM 615 CB LEU A 40 -1.877 7.140 1.144 1.00 0.00 C ATOM 616 CG LEU A 40 -0.399 7.101 0.747 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.229 7.477 -0.712 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.418 8.024 1.638 1.00 0.00 C ATOM 619 OXT LEU A 40 -3.984 7.270 4.056 1.00 0.00 O ATOM 0 H LEU A 40 -1.559 4.837 1.969 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.612 7.380 3.272 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.432 6.477 0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.255 8.148 0.976 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.033 6.083 0.882 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.828 7.444 -0.976 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.781 6.774 -1.336 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.612 8.484 -0.875 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.466 7.983 1.341 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.052 9.046 1.537 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.323 7.706 2.676 1.00 0.00 H new TER 631 LEU A 40 HETATM 632 ZN ZN A 101 10.137 0.341 -1.921 1.00 0.00 ZN