USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 CYS N :NH3+ 140:sc= 0.31 (180deg=0.0261) USER MOD Single : A 2 THR OG1 : rot -19:sc= 0.214 USER MOD Single : A 5 ASN : amide:sc= 0.186 K(o=0.19,f=-13!) USER MOD Single : A 6 ASN : amide:sc= -0.83! C(o=-0.83!,f=-3.9!) USER MOD Single : A 7 ASN : amide:sc= 1.8 K(o=1.8,f=-0.78) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -176:sc= 1.25 (180deg=1.16) USER MOD Single : A 11 SER OG : rot 3:sc= 2.07 USER MOD Single : A 13 HIS : no HE2:sc= -2.66 K(o=-2.7,f=-1.6) USER MOD Single : A 21 TYR OH : rot 30:sc= 0.941 USER MOD Single : A 22 THR OG1 : rot -62:sc= 0.729 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0186 USER MOD Single : A 32 GLN : amide:sc= 1.64 K(o=1.6,f=-4!) USER MOD Single : A 34 HIS : no HE2:sc= -0.393 X(o=-0.39,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.119 -6.884 -5.807 1.00 0.00 N ATOM 2 CA CYS A 1 3.715 -5.548 -5.840 1.00 0.00 C ATOM 3 C CYS A 1 3.282 -4.665 -4.655 1.00 0.00 C ATOM 4 O CYS A 1 2.412 -4.990 -3.845 1.00 0.00 O ATOM 5 CB CYS A 1 3.286 -4.794 -7.122 1.00 0.00 C ATOM 6 SG CYS A 1 3.365 -5.696 -8.697 1.00 0.00 S ATOM 0 H1 CYS A 1 2.847 -7.167 -6.770 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.810 -7.563 -5.429 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.276 -6.873 -5.199 1.00 0.00 H new ATOM 0 HA CYS A 1 4.792 -5.712 -5.800 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.261 -4.451 -6.983 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.910 -3.905 -7.213 1.00 0.00 H new ATOM 12 N THR A 2 3.873 -3.470 -4.618 1.00 0.00 N ATOM 13 CA THR A 2 3.467 -2.352 -3.771 1.00 0.00 C ATOM 14 C THR A 2 4.035 -1.042 -4.338 1.00 0.00 C ATOM 15 O THR A 2 5.025 -1.034 -5.063 1.00 0.00 O ATOM 16 CB THR A 2 3.872 -2.520 -2.298 1.00 0.00 C ATOM 17 OG1 THR A 2 3.747 -3.834 -1.798 1.00 0.00 O ATOM 18 CG2 THR A 2 3.082 -1.620 -1.343 1.00 0.00 C ATOM 0 H THR A 2 4.680 -3.248 -5.201 1.00 0.00 H new ATOM 0 HA THR A 2 2.377 -2.325 -3.782 1.00 0.00 H new ATOM 0 HB THR A 2 4.924 -2.236 -2.321 1.00 0.00 H new ATOM 0 HG1 THR A 2 3.148 -4.349 -2.378 1.00 0.00 H new ATOM 0 HG21 THR A 2 3.419 -1.790 -0.320 1.00 0.00 H new ATOM 0 HG22 THR A 2 3.244 -0.576 -1.610 1.00 0.00 H new ATOM 0 HG23 THR A 2 2.020 -1.853 -1.419 1.00 0.00 H new ATOM 26 N ARG A 3 3.417 0.071 -3.958 1.00 0.00 N ATOM 27 CA ARG A 3 3.855 1.445 -4.126 1.00 0.00 C ATOM 28 C ARG A 3 3.685 2.219 -2.789 1.00 0.00 C ATOM 29 O ARG A 3 2.893 3.160 -2.706 1.00 0.00 O ATOM 30 CB ARG A 3 3.070 2.045 -5.311 1.00 0.00 C ATOM 31 CG ARG A 3 3.477 3.487 -5.650 1.00 0.00 C ATOM 32 CD ARG A 3 4.998 3.609 -5.626 1.00 0.00 C ATOM 33 NE ARG A 3 5.410 4.951 -6.083 1.00 0.00 N ATOM 34 CZ ARG A 3 6.412 5.310 -6.863 1.00 0.00 C ATOM 35 NH1 ARG A 3 7.347 4.453 -7.193 1.00 0.00 N ATOM 36 NH2 ARG A 3 6.474 6.559 -7.272 1.00 0.00 N ATOM 0 H ARG A 3 2.516 0.026 -3.482 1.00 0.00 H new ATOM 0 HA ARG A 3 4.916 1.514 -4.366 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.219 1.418 -6.190 1.00 0.00 H new ATOM 0 HB3 ARG A 3 2.005 2.022 -5.080 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.096 3.761 -6.634 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.035 4.178 -4.932 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.368 3.431 -4.616 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.441 2.847 -6.267 1.00 0.00 H new ATOM 0 HE ARG A 3 4.831 5.719 -5.744 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.306 3.495 -6.846 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.116 4.744 -7.797 1.00 0.00 H new ATOM 0 HH21 ARG A 3 5.757 7.226 -6.985 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.239 6.861 -7.876 1.00 0.00 H new ATOM 50 N PRO A 4 4.395 1.822 -1.710 1.00 0.00 N ATOM 51 CA PRO A 4 4.175 2.333 -0.359 1.00 0.00 C ATOM 52 C PRO A 4 5.161 3.469 -0.053 1.00 0.00 C ATOM 53 O PRO A 4 6.197 3.583 -0.712 1.00 0.00 O ATOM 54 CB PRO A 4 4.451 1.119 0.525 1.00 0.00 C ATOM 55 CG PRO A 4 5.630 0.439 -0.188 1.00 0.00 C ATOM 56 CD PRO A 4 5.486 0.853 -1.661 1.00 0.00 C ATOM 0 HA PRO A 4 3.178 2.747 -0.209 1.00 0.00 H new ATOM 0 HB2 PRO A 4 4.708 1.410 1.543 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.584 0.461 0.591 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.584 0.767 0.224 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.589 -0.644 -0.075 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.412 1.291 -2.034 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.267 -0.011 -2.288 1.00 0.00 H new ATOM 64 N ASN A 5 4.890 4.308 0.953 1.00 0.00 N ATOM 65 CA ASN A 5 5.666 5.481 1.354 1.00 0.00 C ATOM 66 C ASN A 5 6.145 6.443 0.221 1.00 0.00 C ATOM 67 O ASN A 5 5.700 7.589 0.178 1.00 0.00 O ATOM 68 CB ASN A 5 6.763 5.092 2.380 1.00 0.00 C ATOM 69 CG ASN A 5 7.173 3.618 2.552 1.00 0.00 C ATOM 70 OD1 ASN A 5 7.151 3.064 3.651 1.00 0.00 O ATOM 71 ND2 ASN A 5 7.570 2.899 1.517 1.00 0.00 N ATOM 0 H ASN A 5 4.070 4.175 1.545 1.00 0.00 H new ATOM 0 HA ASN A 5 4.948 6.130 1.857 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.662 5.650 2.119 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.436 5.453 3.355 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.843 1.925 1.647 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.604 3.318 0.588 1.00 0.00 H new ATOM 78 N ASN A 6 7.096 6.030 -0.635 1.00 0.00 N ATOM 79 CA ASN A 6 7.597 6.714 -1.845 1.00 0.00 C ATOM 80 C ASN A 6 7.604 8.257 -1.768 1.00 0.00 C ATOM 81 O ASN A 6 6.987 8.950 -2.572 1.00 0.00 O ATOM 82 CB ASN A 6 6.999 6.126 -3.145 1.00 0.00 C ATOM 83 CG ASN A 6 5.475 6.089 -3.279 1.00 0.00 C ATOM 84 OD1 ASN A 6 4.886 6.713 -4.156 1.00 0.00 O ATOM 85 ND2 ASN A 6 4.842 5.196 -2.546 1.00 0.00 N ATOM 0 H ASN A 6 7.573 5.140 -0.489 1.00 0.00 H new ATOM 0 HA ASN A 6 8.662 6.484 -1.887 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.395 6.698 -3.984 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.369 5.106 -3.252 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.850 5.016 -2.704 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.343 4.684 -1.820 1.00 0.00 H new ATOM 92 N ASN A 7 8.325 8.774 -0.769 1.00 0.00 N ATOM 93 CA ASN A 7 8.525 10.194 -0.476 1.00 0.00 C ATOM 94 C ASN A 7 7.274 11.006 -0.101 1.00 0.00 C ATOM 95 O ASN A 7 7.270 12.229 -0.240 1.00 0.00 O ATOM 96 CB ASN A 7 9.413 10.848 -1.550 1.00 0.00 C ATOM 97 CG ASN A 7 10.791 10.209 -1.487 1.00 0.00 C ATOM 98 OD1 ASN A 7 11.114 9.323 -2.268 1.00 0.00 O ATOM 99 ND2 ASN A 7 11.587 10.579 -0.495 1.00 0.00 N ATOM 0 H ASN A 7 8.814 8.175 -0.104 1.00 0.00 H new ATOM 0 HA ASN A 7 9.065 10.219 0.470 1.00 0.00 H new ATOM 0 HB2 ASN A 7 8.976 10.710 -2.539 1.00 0.00 H new ATOM 0 HB3 ASN A 7 9.485 11.922 -1.380 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.491 10.123 -0.369 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.296 11.320 0.143 1.00 0.00 H new ATOM 106 N THR A 8 6.261 10.368 0.506 1.00 0.00 N ATOM 107 CA THR A 8 5.179 11.106 1.192 1.00 0.00 C ATOM 108 C THR A 8 5.796 12.054 2.257 1.00 0.00 C ATOM 109 O THR A 8 5.350 13.188 2.452 1.00 0.00 O ATOM 110 CB THR A 8 4.156 10.135 1.812 1.00 0.00 C ATOM 111 OG1 THR A 8 3.080 10.873 2.351 1.00 0.00 O ATOM 112 CG2 THR A 8 4.724 9.265 2.942 1.00 0.00 C ATOM 0 H THR A 8 6.165 9.353 0.538 1.00 0.00 H new ATOM 0 HA THR A 8 4.637 11.711 0.465 1.00 0.00 H new ATOM 0 HB THR A 8 3.849 9.472 1.003 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.426 10.258 2.745 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.942 8.610 3.325 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.547 8.662 2.558 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.087 9.905 3.746 1.00 0.00 H new ATOM 120 N ARG A 9 6.906 11.593 2.863 1.00 0.00 N ATOM 121 CA ARG A 9 7.856 12.289 3.721 1.00 0.00 C ATOM 122 C ARG A 9 8.727 13.393 3.077 1.00 0.00 C ATOM 123 O ARG A 9 9.458 14.051 3.814 1.00 0.00 O ATOM 124 CB ARG A 9 8.702 11.200 4.420 1.00 0.00 C ATOM 125 CG ARG A 9 9.959 10.770 3.641 1.00 0.00 C ATOM 126 CD ARG A 9 11.007 10.114 4.538 1.00 0.00 C ATOM 127 NE ARG A 9 11.937 11.137 5.076 1.00 0.00 N ATOM 128 CZ ARG A 9 12.538 11.194 6.249 1.00 0.00 C ATOM 129 NH1 ARG A 9 12.364 10.239 7.131 1.00 0.00 N ATOM 130 NH2 ARG A 9 13.322 12.218 6.516 1.00 0.00 N ATOM 0 H ARG A 9 7.179 10.618 2.744 1.00 0.00 H new ATOM 0 HA ARG A 9 7.273 12.884 4.424 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.005 11.567 5.400 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.076 10.323 4.588 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.673 10.074 2.852 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.396 11.641 3.154 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.517 9.591 5.359 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.564 9.368 3.972 1.00 0.00 H new ATOM 0 HE ARG A 9 12.142 11.912 4.445 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.761 9.446 6.912 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.832 10.289 8.036 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.457 12.952 5.821 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.794 12.277 7.418 1.00 0.00 H new ATOM 144 N LYS A 10 8.712 13.595 1.744 1.00 0.00 N ATOM 145 CA LYS A 10 9.673 14.499 1.088 1.00 0.00 C ATOM 146 C LYS A 10 11.112 13.950 1.249 1.00 0.00 C ATOM 147 O LYS A 10 11.309 12.734 1.305 1.00 0.00 O ATOM 148 CB LYS A 10 9.436 15.982 1.491 1.00 0.00 C ATOM 149 CG LYS A 10 8.043 16.513 1.078 1.00 0.00 C ATOM 150 CD LYS A 10 6.933 16.212 2.105 1.00 0.00 C ATOM 151 CE LYS A 10 5.531 16.456 1.526 1.00 0.00 C ATOM 152 NZ LYS A 10 4.493 15.834 2.380 1.00 0.00 N ATOM 0 H LYS A 10 8.051 13.149 1.108 1.00 0.00 H new ATOM 0 HA LYS A 10 9.507 14.518 0.011 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.549 16.080 2.571 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.205 16.603 1.032 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.105 17.591 0.929 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.767 16.074 0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.014 15.176 2.433 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.075 16.838 2.986 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.348 17.527 1.445 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.473 16.046 0.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.560 15.953 1.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.697 14.820 2.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.492 16.292 3.314 1.00 0.00 H new ATOM 166 N SER A 11 12.139 14.788 1.118 1.00 0.00 N ATOM 167 CA SER A 11 13.530 14.453 1.483 1.00 0.00 C ATOM 168 C SER A 11 14.224 13.464 0.526 1.00 0.00 C ATOM 169 O SER A 11 14.794 12.459 0.939 1.00 0.00 O ATOM 170 CB SER A 11 13.638 14.038 2.978 1.00 0.00 C ATOM 171 OG SER A 11 12.986 12.810 3.289 1.00 0.00 O ATOM 0 H SER A 11 12.035 15.734 0.751 1.00 0.00 H new ATOM 0 HA SER A 11 14.100 15.373 1.357 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.691 13.956 3.246 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.213 14.829 3.595 1.00 0.00 H new ATOM 0 HG SER A 11 12.611 12.423 2.471 1.00 0.00 H new ATOM 177 N ILE A 12 14.238 13.824 -0.761 1.00 0.00 N ATOM 178 CA ILE A 12 14.965 13.143 -1.850 1.00 0.00 C ATOM 179 C ILE A 12 16.505 13.279 -1.795 1.00 0.00 C ATOM 180 O ILE A 12 17.240 12.464 -2.346 1.00 0.00 O ATOM 181 CB ILE A 12 14.394 13.630 -3.193 1.00 0.00 C ATOM 182 CG1 ILE A 12 12.904 13.274 -3.394 1.00 0.00 C ATOM 183 CG2 ILE A 12 15.220 13.213 -4.422 1.00 0.00 C ATOM 184 CD1 ILE A 12 12.659 11.802 -3.750 1.00 0.00 C ATOM 0 H ILE A 12 13.719 14.637 -1.093 1.00 0.00 H new ATOM 0 HA ILE A 12 14.802 12.072 -1.727 1.00 0.00 H new ATOM 0 HB ILE A 12 14.469 14.715 -3.119 1.00 0.00 H new ATOM 0 HG12 ILE A 12 12.357 13.513 -2.482 1.00 0.00 H new ATOM 0 HG13 ILE A 12 12.494 13.902 -4.185 1.00 0.00 H new ATOM 0 HG21 ILE A 12 14.747 13.597 -5.326 1.00 0.00 H new ATOM 0 HG22 ILE A 12 16.228 13.620 -4.338 1.00 0.00 H new ATOM 0 HG23 ILE A 12 15.271 12.125 -4.474 1.00 0.00 H new ATOM 0 HD11 ILE A 12 11.590 11.631 -3.875 1.00 0.00 H new ATOM 0 HD12 ILE A 12 13.176 11.561 -4.679 1.00 0.00 H new ATOM 0 HD13 ILE A 12 13.037 11.166 -2.949 1.00 0.00 H new ATOM 196 N HIS A 13 16.974 14.338 -1.140 1.00 0.00 N ATOM 197 CA HIS A 13 18.320 14.875 -1.101 1.00 0.00 C ATOM 198 C HIS A 13 19.426 14.001 -0.471 1.00 0.00 C ATOM 199 O HIS A 13 20.089 13.215 -1.145 1.00 0.00 O ATOM 200 CB HIS A 13 18.179 16.269 -0.452 1.00 0.00 C ATOM 201 CG HIS A 13 17.480 16.383 0.895 1.00 0.00 C ATOM 202 ND1 HIS A 13 17.326 17.603 1.537 1.00 0.00 N ATOM 203 CD2 HIS A 13 16.878 15.467 1.731 1.00 0.00 C ATOM 204 CE1 HIS A 13 16.652 17.382 2.677 1.00 0.00 C ATOM 205 NE2 HIS A 13 16.342 16.097 2.848 1.00 0.00 N ATOM 0 H HIS A 13 16.346 14.897 -0.562 1.00 0.00 H new ATOM 0 HA HIS A 13 18.706 14.918 -2.120 1.00 0.00 H new ATOM 0 HB2 HIS A 13 19.181 16.684 -0.340 1.00 0.00 H new ATOM 0 HB3 HIS A 13 17.646 16.908 -1.156 1.00 0.00 H new ATOM 0 HD1 HIS A 13 17.664 18.506 1.203 1.00 0.00 H new ATOM 0 HD2 HIS A 13 16.829 14.405 1.544 1.00 0.00 H new ATOM 0 HE1 HIS A 13 16.390 18.160 3.379 1.00 0.00 H new ATOM 214 N ILE A 14 19.683 14.217 0.821 1.00 0.00 N ATOM 215 CA ILE A 14 20.849 13.688 1.547 1.00 0.00 C ATOM 216 C ILE A 14 22.142 14.238 0.879 1.00 0.00 C ATOM 217 O ILE A 14 22.237 15.444 0.658 1.00 0.00 O ATOM 218 CB ILE A 14 20.785 12.147 1.757 1.00 0.00 C ATOM 219 CG1 ILE A 14 19.364 11.593 2.009 1.00 0.00 C ATOM 220 CG2 ILE A 14 21.702 11.711 2.917 1.00 0.00 C ATOM 221 CD1 ILE A 14 18.691 12.124 3.282 1.00 0.00 C ATOM 0 H ILE A 14 19.071 14.780 1.411 1.00 0.00 H new ATOM 0 HA ILE A 14 20.852 14.050 2.575 1.00 0.00 H new ATOM 0 HB ILE A 14 21.128 11.725 0.812 1.00 0.00 H new ATOM 0 HG12 ILE A 14 18.736 11.836 1.152 1.00 0.00 H new ATOM 0 HG13 ILE A 14 19.417 10.506 2.067 1.00 0.00 H new ATOM 0 HG21 ILE A 14 21.640 10.630 3.044 1.00 0.00 H new ATOM 0 HG22 ILE A 14 22.731 11.991 2.692 1.00 0.00 H new ATOM 0 HG23 ILE A 14 21.385 12.203 3.836 1.00 0.00 H new ATOM 0 HD11 ILE A 14 17.699 11.683 3.380 1.00 0.00 H new ATOM 0 HD12 ILE A 14 19.294 11.858 4.150 1.00 0.00 H new ATOM 0 HD13 ILE A 14 18.602 13.209 3.221 1.00 0.00 H new ATOM 233 N GLY A 15 23.149 13.404 0.579 1.00 0.00 N ATOM 234 CA GLY A 15 24.309 13.791 -0.239 1.00 0.00 C ATOM 235 C GLY A 15 25.576 13.023 0.160 1.00 0.00 C ATOM 236 O GLY A 15 25.797 11.920 -0.344 1.00 0.00 O ATOM 0 H GLY A 15 23.182 12.436 0.899 1.00 0.00 H new ATOM 0 HA2 GLY A 15 24.089 13.606 -1.290 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.486 14.861 -0.134 1.00 0.00 H new ATOM 240 N PRO A 16 26.380 13.539 1.112 1.00 0.00 N ATOM 241 CA PRO A 16 27.549 12.829 1.643 1.00 0.00 C ATOM 242 C PRO A 16 27.203 11.429 2.178 1.00 0.00 C ATOM 243 O PRO A 16 27.967 10.480 2.024 1.00 0.00 O ATOM 244 CB PRO A 16 28.144 13.755 2.713 1.00 0.00 C ATOM 245 CG PRO A 16 26.948 14.597 3.161 1.00 0.00 C ATOM 246 CD PRO A 16 26.135 14.757 1.874 1.00 0.00 C ATOM 0 HA PRO A 16 28.278 12.626 0.858 1.00 0.00 H new ATOM 0 HB2 PRO A 16 28.570 13.189 3.542 1.00 0.00 H new ATOM 0 HB3 PRO A 16 28.943 14.376 2.307 1.00 0.00 H new ATOM 0 HG2 PRO A 16 26.373 14.098 3.941 1.00 0.00 H new ATOM 0 HG3 PRO A 16 27.261 15.561 3.562 1.00 0.00 H new ATOM 0 HD2 PRO A 16 25.074 14.878 2.091 1.00 0.00 H new ATOM 0 HD3 PRO A 16 26.449 15.640 1.317 1.00 0.00 H new ATOM 254 N GLY A 17 26.005 11.313 2.749 1.00 0.00 N ATOM 255 CA GLY A 17 25.383 10.068 3.194 1.00 0.00 C ATOM 256 C GLY A 17 24.283 9.518 2.272 1.00 0.00 C ATOM 257 O GLY A 17 23.413 8.776 2.731 1.00 0.00 O ATOM 0 H GLY A 17 25.413 12.125 2.922 1.00 0.00 H new ATOM 0 HA2 GLY A 17 26.159 9.310 3.298 1.00 0.00 H new ATOM 0 HA3 GLY A 17 24.958 10.227 4.185 1.00 0.00 H new ATOM 261 N ARG A 18 24.293 9.847 0.968 1.00 0.00 N ATOM 262 CA ARG A 18 23.266 9.393 0.019 1.00 0.00 C ATOM 263 C ARG A 18 23.020 7.878 0.085 1.00 0.00 C ATOM 264 O ARG A 18 21.872 7.447 0.085 1.00 0.00 O ATOM 265 CB ARG A 18 23.560 9.911 -1.403 1.00 0.00 C ATOM 266 CG ARG A 18 24.853 9.374 -2.048 1.00 0.00 C ATOM 267 CD ARG A 18 24.642 8.105 -2.889 1.00 0.00 C ATOM 268 NE ARG A 18 23.802 8.360 -4.079 1.00 0.00 N ATOM 269 CZ ARG A 18 24.136 8.948 -5.213 1.00 0.00 C ATOM 270 NH1 ARG A 18 25.364 9.374 -5.393 1.00 0.00 N ATOM 271 NH2 ARG A 18 23.224 9.101 -6.150 1.00 0.00 N ATOM 0 H ARG A 18 25.012 10.434 0.545 1.00 0.00 H new ATOM 0 HA ARG A 18 22.318 9.837 0.323 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.719 9.653 -2.046 1.00 0.00 H new ATOM 0 HB3 ARG A 18 23.615 10.999 -1.371 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.283 10.151 -2.680 1.00 0.00 H new ATOM 0 HG3 ARG A 18 25.580 9.163 -1.263 1.00 0.00 H new ATOM 0 HD2 ARG A 18 25.610 7.715 -3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.174 7.336 -2.274 1.00 0.00 H new ATOM 0 HE ARG A 18 22.836 8.039 -4.015 1.00 0.00 H new ATOM 0 HH11 ARG A 18 26.060 9.251 -4.657 1.00 0.00 H new ATOM 0 HH12 ARG A 18 25.623 9.828 -6.269 1.00 0.00 H new ATOM 0 HH21 ARG A 18 22.273 8.767 -5.995 1.00 0.00 H new ATOM 0 HH22 ARG A 18 23.469 9.554 -7.031 1.00 0.00 H new ATOM 285 N ALA A 19 24.072 7.068 0.270 1.00 0.00 N ATOM 286 CA ALA A 19 23.949 5.610 0.308 1.00 0.00 C ATOM 287 C ALA A 19 23.296 5.048 1.581 1.00 0.00 C ATOM 288 O ALA A 19 23.035 3.847 1.624 1.00 0.00 O ATOM 289 CB ALA A 19 25.314 4.961 0.071 1.00 0.00 C ATOM 0 H ALA A 19 25.026 7.406 0.397 1.00 0.00 H new ATOM 0 HA ALA A 19 23.262 5.353 -0.498 1.00 0.00 H new ATOM 0 HB1 ALA A 19 25.211 3.876 0.101 1.00 0.00 H new ATOM 0 HB2 ALA A 19 25.696 5.262 -0.905 1.00 0.00 H new ATOM 0 HB3 ALA A 19 26.009 5.281 0.847 1.00 0.00 H new ATOM 295 N PHE A 20 22.986 5.879 2.590 1.00 0.00 N ATOM 296 CA PHE A 20 22.135 5.440 3.695 1.00 0.00 C ATOM 297 C PHE A 20 20.662 5.770 3.393 1.00 0.00 C ATOM 298 O PHE A 20 19.824 5.316 4.163 1.00 0.00 O ATOM 299 CB PHE A 20 22.572 5.991 5.082 1.00 0.00 C ATOM 300 CG PHE A 20 23.780 6.910 5.198 1.00 0.00 C ATOM 301 CD1 PHE A 20 25.055 6.451 4.795 1.00 0.00 C ATOM 302 CD2 PHE A 20 23.678 8.098 5.960 1.00 0.00 C ATOM 303 CE1 PHE A 20 26.210 7.197 5.109 1.00 0.00 C ATOM 304 CE2 PHE A 20 24.836 8.821 6.313 1.00 0.00 C ATOM 305 CZ PHE A 20 26.099 8.385 5.864 1.00 0.00 C ATOM 0 H PHE A 20 23.309 6.844 2.659 1.00 0.00 H new ATOM 0 HA PHE A 20 22.252 4.359 3.770 1.00 0.00 H new ATOM 0 HB2 PHE A 20 21.719 6.525 5.500 1.00 0.00 H new ATOM 0 HB3 PHE A 20 22.757 5.132 5.727 1.00 0.00 H new ATOM 0 HD1 PHE A 20 25.145 5.526 4.245 1.00 0.00 H new ATOM 0 HD2 PHE A 20 22.707 8.453 6.273 1.00 0.00 H new ATOM 0 HE1 PHE A 20 27.179 6.860 4.772 1.00 0.00 H new ATOM 0 HE2 PHE A 20 24.755 9.707 6.926 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.983 8.960 6.098 1.00 0.00 H new ATOM 315 N TYR A 21 20.356 6.511 2.302 1.00 0.00 N ATOM 316 CA TYR A 21 19.071 6.830 1.640 1.00 0.00 C ATOM 317 C TYR A 21 17.797 7.052 2.468 1.00 0.00 C ATOM 318 O TYR A 21 16.745 7.347 1.907 1.00 0.00 O ATOM 319 CB TYR A 21 18.788 5.737 0.586 1.00 0.00 C ATOM 320 CG TYR A 21 19.239 6.121 -0.796 1.00 0.00 C ATOM 321 CD1 TYR A 21 18.689 7.275 -1.401 1.00 0.00 C ATOM 322 CD2 TYR A 21 20.346 5.477 -1.398 1.00 0.00 C ATOM 323 CE1 TYR A 21 19.321 7.859 -2.517 1.00 0.00 C ATOM 324 CE2 TYR A 21 20.976 6.063 -2.518 1.00 0.00 C ATOM 325 CZ TYR A 21 20.494 7.281 -3.035 1.00 0.00 C ATOM 326 OH TYR A 21 21.172 7.910 -4.037 1.00 0.00 O ATOM 0 H TYR A 21 21.117 6.963 1.795 1.00 0.00 H new ATOM 0 HA TYR A 21 19.257 7.830 1.249 1.00 0.00 H new ATOM 0 HB2 TYR A 21 19.289 4.816 0.883 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.719 5.526 0.568 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.782 7.710 -1.007 1.00 0.00 H new ATOM 0 HD2 TYR A 21 20.708 4.540 -1.002 1.00 0.00 H new ATOM 0 HE1 TYR A 21 18.907 8.746 -2.972 1.00 0.00 H new ATOM 0 HE2 TYR A 21 21.825 5.578 -2.977 1.00 0.00 H new ATOM 0 HH TYR A 21 21.044 8.879 -3.961 1.00 0.00 H new ATOM 336 N THR A 22 17.897 6.957 3.785 1.00 0.00 N ATOM 337 CA THR A 22 16.798 6.804 4.730 1.00 0.00 C ATOM 338 C THR A 22 16.194 5.397 4.579 1.00 0.00 C ATOM 339 O THR A 22 15.699 5.023 3.519 1.00 0.00 O ATOM 340 CB THR A 22 15.725 7.901 4.664 1.00 0.00 C ATOM 341 OG1 THR A 22 14.754 7.692 3.671 1.00 0.00 O ATOM 342 CG2 THR A 22 16.296 9.310 4.488 1.00 0.00 C ATOM 0 H THR A 22 18.803 6.986 4.253 1.00 0.00 H new ATOM 0 HA THR A 22 17.223 6.924 5.726 1.00 0.00 H new ATOM 0 HB THR A 22 15.248 7.829 5.641 1.00 0.00 H new ATOM 0 HG1 THR A 22 15.182 7.697 2.789 1.00 0.00 H new ATOM 0 HG21 THR A 22 15.480 10.031 4.450 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.949 9.545 5.328 1.00 0.00 H new ATOM 0 HG23 THR A 22 16.866 9.358 3.560 1.00 0.00 H new ATOM 350 N THR A 23 16.158 4.627 5.668 1.00 0.00 N ATOM 351 CA THR A 23 15.719 3.218 5.698 1.00 0.00 C ATOM 352 C THR A 23 14.351 3.063 5.037 1.00 0.00 C ATOM 353 O THR A 23 14.209 2.359 4.042 1.00 0.00 O ATOM 354 CB THR A 23 15.652 2.709 7.144 1.00 0.00 C ATOM 355 OG1 THR A 23 15.075 3.681 7.996 1.00 0.00 O ATOM 356 CG2 THR A 23 17.070 2.355 7.608 1.00 0.00 C ATOM 0 H THR A 23 16.441 4.971 6.585 1.00 0.00 H new ATOM 0 HA THR A 23 16.447 2.627 5.143 1.00 0.00 H new ATOM 0 HB THR A 23 15.020 1.822 7.187 1.00 0.00 H new ATOM 0 HG1 THR A 23 15.041 3.334 8.912 1.00 0.00 H new ATOM 0 HG21 THR A 23 17.037 1.992 8.635 1.00 0.00 H new ATOM 0 HG22 THR A 23 17.481 1.579 6.962 1.00 0.00 H new ATOM 0 HG23 THR A 23 17.701 3.242 7.557 1.00 0.00 H new ATOM 364 N GLY A 24 13.362 3.792 5.549 1.00 0.00 N ATOM 365 CA GLY A 24 12.051 3.983 4.915 1.00 0.00 C ATOM 366 C GLY A 24 12.068 4.037 3.365 1.00 0.00 C ATOM 367 O GLY A 24 11.200 3.433 2.734 1.00 0.00 O ATOM 0 H GLY A 24 13.448 4.281 6.440 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.393 3.172 5.227 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.615 4.909 5.290 1.00 0.00 H new ATOM 371 N GLU A 25 13.061 4.702 2.742 1.00 0.00 N ATOM 372 CA GLU A 25 13.210 4.779 1.277 1.00 0.00 C ATOM 373 C GLU A 25 13.697 3.455 0.684 1.00 0.00 C ATOM 374 O GLU A 25 12.997 2.808 -0.085 1.00 0.00 O ATOM 375 CB GLU A 25 14.228 5.873 0.929 1.00 0.00 C ATOM 376 CG GLU A 25 14.288 6.264 -0.559 1.00 0.00 C ATOM 377 CD GLU A 25 13.233 7.291 -0.945 1.00 0.00 C ATOM 378 OE1 GLU A 25 13.320 8.436 -0.518 1.00 0.00 O ATOM 379 OE2 GLU A 25 12.243 6.877 -1.769 1.00 0.00 O ATOM 0 H GLU A 25 13.789 5.206 3.248 1.00 0.00 H new ATOM 0 HA GLU A 25 12.231 5.006 0.855 1.00 0.00 H new ATOM 0 HB2 GLU A 25 13.994 6.763 1.513 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.218 5.538 1.240 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.277 6.664 -0.785 1.00 0.00 H new ATOM 0 HG3 GLU A 25 14.158 5.370 -1.170 1.00 0.00 H new ATOM 387 N ILE A 26 14.921 3.071 1.052 1.00 0.00 N ATOM 388 CA ILE A 26 15.658 1.892 0.589 1.00 0.00 C ATOM 389 C ILE A 26 14.838 0.599 0.798 1.00 0.00 C ATOM 390 O ILE A 26 14.675 -0.228 -0.099 1.00 0.00 O ATOM 391 CB ILE A 26 17.064 1.825 1.266 1.00 0.00 C ATOM 392 CG1 ILE A 26 17.310 2.847 2.389 1.00 0.00 C ATOM 393 CG2 ILE A 26 18.178 1.983 0.229 1.00 0.00 C ATOM 394 CD1 ILE A 26 18.621 2.719 3.167 1.00 0.00 C ATOM 0 H ILE A 26 15.461 3.612 1.727 1.00 0.00 H new ATOM 0 HA ILE A 26 15.820 1.983 -0.485 1.00 0.00 H new ATOM 0 HB ILE A 26 17.079 0.839 1.730 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.270 3.845 1.954 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.486 2.776 3.099 1.00 0.00 H new ATOM 0 HG21 ILE A 26 19.147 1.933 0.726 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.106 1.183 -0.507 1.00 0.00 H new ATOM 0 HG23 ILE A 26 18.076 2.946 -0.271 1.00 0.00 H new ATOM 0 HD11 ILE A 26 18.670 3.498 3.928 1.00 0.00 H new ATOM 0 HD12 ILE A 26 18.666 1.741 3.646 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.462 2.827 2.482 1.00 0.00 H new ATOM 406 N ILE A 27 14.248 0.470 1.988 1.00 0.00 N ATOM 407 CA ILE A 27 13.328 -0.600 2.369 1.00 0.00 C ATOM 408 C ILE A 27 11.987 -0.425 1.624 1.00 0.00 C ATOM 409 O ILE A 27 11.471 -1.391 1.068 1.00 0.00 O ATOM 410 CB ILE A 27 13.217 -0.709 3.910 1.00 0.00 C ATOM 411 CG1 ILE A 27 14.477 -1.341 4.554 1.00 0.00 C ATOM 412 CG2 ILE A 27 12.012 -1.561 4.345 1.00 0.00 C ATOM 413 CD1 ILE A 27 15.821 -0.682 4.208 1.00 0.00 C ATOM 0 H ILE A 27 14.406 1.137 2.743 1.00 0.00 H new ATOM 0 HA ILE A 27 13.716 -1.569 2.054 1.00 0.00 H new ATOM 0 HB ILE A 27 13.100 0.319 4.252 1.00 0.00 H new ATOM 0 HG12 ILE A 27 14.355 -1.321 5.637 1.00 0.00 H new ATOM 0 HG13 ILE A 27 14.523 -2.389 4.258 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.975 -1.609 5.433 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.093 -1.110 3.970 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.113 -2.568 3.940 1.00 0.00 H new ATOM 0 HD11 ILE A 27 16.627 -1.211 4.717 1.00 0.00 H new ATOM 0 HD12 ILE A 27 15.981 -0.726 3.131 1.00 0.00 H new ATOM 0 HD13 ILE A 27 15.810 0.359 4.531 1.00 0.00 H new ATOM 425 N GLY A 28 11.426 0.795 1.529 1.00 0.00 N ATOM 426 CA GLY A 28 10.287 1.072 0.637 1.00 0.00 C ATOM 427 C GLY A 28 10.511 0.590 -0.814 1.00 0.00 C ATOM 428 O GLY A 28 9.602 0.064 -1.463 1.00 0.00 O ATOM 0 H GLY A 28 11.745 1.605 2.061 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.395 0.590 1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.094 2.145 0.630 1.00 0.00 H new ATOM 432 N ASP A 29 11.743 0.747 -1.312 1.00 0.00 N ATOM 433 CA ASP A 29 12.244 0.228 -2.577 1.00 0.00 C ATOM 434 C ASP A 29 12.221 -1.298 -2.623 1.00 0.00 C ATOM 435 O ASP A 29 11.636 -1.887 -3.531 1.00 0.00 O ATOM 436 CB ASP A 29 13.652 0.790 -2.858 1.00 0.00 C ATOM 437 CG ASP A 29 13.845 1.191 -4.316 1.00 0.00 C ATOM 438 OD1 ASP A 29 14.602 0.559 -5.039 1.00 0.00 O ATOM 439 OD2 ASP A 29 13.144 2.263 -4.752 1.00 0.00 O ATOM 0 H ASP A 29 12.456 1.273 -0.806 1.00 0.00 H new ATOM 0 HA ASP A 29 11.575 0.564 -3.369 1.00 0.00 H new ATOM 0 HB2 ASP A 29 13.827 1.657 -2.221 1.00 0.00 H new ATOM 0 HB3 ASP A 29 14.398 0.042 -2.589 1.00 0.00 H new ATOM 445 N ILE A 30 12.812 -1.934 -1.609 1.00 0.00 N ATOM 446 CA ILE A 30 12.665 -3.378 -1.417 1.00 0.00 C ATOM 447 C ILE A 30 11.182 -3.816 -1.488 1.00 0.00 C ATOM 448 O ILE A 30 10.849 -4.673 -2.301 1.00 0.00 O ATOM 449 CB ILE A 30 13.383 -3.814 -0.127 1.00 0.00 C ATOM 450 CG1 ILE A 30 14.910 -3.800 -0.354 1.00 0.00 C ATOM 451 CG2 ILE A 30 12.915 -5.193 0.379 1.00 0.00 C ATOM 452 CD1 ILE A 30 15.714 -4.160 0.900 1.00 0.00 C ATOM 0 H ILE A 30 13.395 -1.473 -0.910 1.00 0.00 H new ATOM 0 HA ILE A 30 13.152 -3.901 -2.240 1.00 0.00 H new ATOM 0 HB ILE A 30 13.123 -3.099 0.653 1.00 0.00 H new ATOM 0 HG12 ILE A 30 15.158 -4.502 -1.150 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.210 -2.810 -0.697 1.00 0.00 H new ATOM 0 HG21 ILE A 30 13.455 -5.449 1.291 1.00 0.00 H new ATOM 0 HG22 ILE A 30 11.846 -5.160 0.588 1.00 0.00 H new ATOM 0 HG23 ILE A 30 13.113 -5.947 -0.383 1.00 0.00 H new ATOM 0 HD11 ILE A 30 16.779 -4.131 0.670 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.494 -3.443 1.691 1.00 0.00 H new ATOM 0 HD13 ILE A 30 15.442 -5.162 1.232 1.00 0.00 H new ATOM 464 N ARG A 31 10.278 -3.189 -0.715 1.00 0.00 N ATOM 465 CA ARG A 31 8.845 -3.489 -0.703 1.00 0.00 C ATOM 466 C ARG A 31 8.192 -3.339 -2.095 1.00 0.00 C ATOM 467 O ARG A 31 7.370 -4.163 -2.491 1.00 0.00 O ATOM 468 CB ARG A 31 8.182 -2.651 0.400 1.00 0.00 C ATOM 469 CG ARG A 31 8.624 -3.151 1.796 1.00 0.00 C ATOM 470 CD ARG A 31 8.774 -2.017 2.812 1.00 0.00 C ATOM 471 NE ARG A 31 7.568 -1.195 2.838 1.00 0.00 N ATOM 472 CZ ARG A 31 7.401 0.013 3.345 1.00 0.00 C ATOM 473 NH1 ARG A 31 8.414 0.705 3.809 1.00 0.00 N ATOM 474 NH2 ARG A 31 6.213 0.566 3.345 1.00 0.00 N ATOM 0 H ARG A 31 10.535 -2.443 -0.068 1.00 0.00 H new ATOM 0 HA ARG A 31 8.691 -4.542 -0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.452 -1.602 0.280 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.097 -2.713 0.311 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.894 -3.871 2.167 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.574 -3.678 1.704 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.962 -2.430 3.803 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.636 -1.401 2.555 1.00 0.00 H new ATOM 0 HE ARG A 31 6.742 -1.610 2.406 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.355 0.312 3.783 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.261 1.636 4.196 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.417 0.063 2.953 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.085 1.499 3.737 1.00 0.00 H new ATOM 488 N GLN A 32 8.580 -2.313 -2.863 1.00 0.00 N ATOM 489 CA GLN A 32 8.236 -2.191 -4.281 1.00 0.00 C ATOM 490 C GLN A 32 8.763 -3.389 -5.111 1.00 0.00 C ATOM 491 O GLN A 32 8.035 -3.991 -5.901 1.00 0.00 O ATOM 492 CB GLN A 32 8.774 -0.850 -4.826 1.00 0.00 C ATOM 493 CG GLN A 32 7.695 0.243 -4.747 1.00 0.00 C ATOM 494 CD GLN A 32 8.257 1.648 -4.619 1.00 0.00 C ATOM 495 OE1 GLN A 32 8.063 2.503 -5.477 1.00 0.00 O ATOM 496 NE2 GLN A 32 8.939 1.925 -3.522 1.00 0.00 N ATOM 0 H GLN A 32 9.146 -1.540 -2.513 1.00 0.00 H new ATOM 0 HA GLN A 32 7.150 -2.205 -4.375 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.650 -0.545 -4.254 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.096 -0.975 -5.860 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.071 0.191 -5.639 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.048 0.041 -3.894 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.090 1.201 -2.819 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.314 2.863 -3.378 1.00 0.00 H new ATOM 505 N ALA A 33 10.033 -3.759 -4.909 1.00 0.00 N ATOM 506 CA ALA A 33 10.785 -4.700 -5.743 1.00 0.00 C ATOM 507 C ALA A 33 10.440 -6.202 -5.621 1.00 0.00 C ATOM 508 O ALA A 33 11.199 -7.033 -6.117 1.00 0.00 O ATOM 509 CB ALA A 33 12.282 -4.436 -5.534 1.00 0.00 C ATOM 0 H ALA A 33 10.584 -3.397 -4.131 1.00 0.00 H new ATOM 0 HA ALA A 33 10.473 -4.495 -6.767 1.00 0.00 H new ATOM 0 HB1 ALA A 33 12.862 -5.126 -6.146 1.00 0.00 H new ATOM 0 HB2 ALA A 33 12.515 -3.411 -5.823 1.00 0.00 H new ATOM 0 HB3 ALA A 33 12.534 -4.583 -4.484 1.00 0.00 H new ATOM 515 N HIS A 34 9.285 -6.570 -5.046 1.00 0.00 N ATOM 516 CA HIS A 34 8.734 -7.927 -5.099 1.00 0.00 C ATOM 517 C HIS A 34 7.721 -8.100 -6.258 1.00 0.00 C ATOM 518 O HIS A 34 7.231 -9.200 -6.503 1.00 0.00 O ATOM 519 CB HIS A 34 8.151 -8.329 -3.735 1.00 0.00 C ATOM 520 CG HIS A 34 9.126 -8.154 -2.595 1.00 0.00 C ATOM 521 ND1 HIS A 34 10.138 -9.055 -2.293 1.00 0.00 N ATOM 522 CD2 HIS A 34 9.321 -7.102 -1.742 1.00 0.00 C ATOM 523 CE1 HIS A 34 10.858 -8.525 -1.285 1.00 0.00 C ATOM 524 NE2 HIS A 34 10.391 -7.343 -0.885 1.00 0.00 N ATOM 0 H HIS A 34 8.700 -5.919 -4.523 1.00 0.00 H new ATOM 0 HA HIS A 34 9.551 -8.614 -5.317 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.261 -7.732 -3.538 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.833 -9.371 -3.776 1.00 0.00 H new ATOM 0 HD1 HIS A 34 10.305 -9.952 -2.749 1.00 0.00 H new ATOM 0 HD2 HIS A 34 8.723 -6.203 -1.735 1.00 0.00 H new ATOM 0 HE1 HIS A 34 11.721 -9.006 -0.848 1.00 0.00 H new ATOM 533 N CYS A 35 7.414 -7.011 -6.980 1.00 0.00 N ATOM 534 CA CYS A 35 6.468 -6.931 -8.090 1.00 0.00 C ATOM 535 C CYS A 35 6.763 -7.924 -9.236 1.00 0.00 C ATOM 536 O CYS A 35 7.766 -7.800 -9.932 1.00 0.00 O ATOM 537 CB CYS A 35 6.465 -5.469 -8.574 1.00 0.00 C ATOM 538 SG CYS A 35 5.111 -4.961 -9.658 1.00 0.00 S ATOM 539 OXT CYS A 35 5.866 -8.918 -9.444 1.00 0.00 O ATOM 0 H CYS A 35 7.850 -6.109 -6.787 1.00 0.00 H new ATOM 0 HA CYS A 35 5.479 -7.228 -7.740 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.456 -4.823 -7.696 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.404 -5.284 -9.096 1.00 0.00 H new