USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 299 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 31 ASN : amide:sc= 0.819 K(o=2.9,f=-5.2) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 176:sc= 2.05 (180deg=0.961) USER MOD Set 2.1: A 28 LYS NZ :NH3+ -177:sc= 1.7 (180deg=0.741) USER MOD Set 2.2: A 37 TYR OH : rot 180:sc= 0.505 USER MOD Set 3.1: A 8 THR OG1 : rot 180:sc= 0.518 USER MOD Set 3.2: A 12 GLN : amide:sc= 1.6 K(o=2.1,f=-6.5!) USER MOD Single : A 1 THR N :NH3+ -135:sc= 1.36 (180deg=-0.662) USER MOD Single : A 1 THR OG1 : rot -138:sc= 1.16 USER MOD Single : A 6 LYS NZ :NH3+ -147:sc= -0.554 (180deg=-3.18!) USER MOD Single : A 9 SER OG : rot 39:sc= 0.526 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 1.28 (180deg=1.23) USER MOD Single : A 20 GLN : amide:sc=-0.00787 X(o=-0.0079,f=0.41) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -166:sc= 1.29 (180deg=0.346) USER MOD Single : A 39 HIS : no HE2:sc= 0.128 K(o=0.13,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 0.488 -0.302 -0.518 1.00 1.00 N ATOM 2 CA THR A 1 1.644 -0.002 -1.445 1.00 1.00 C ATOM 3 C THR A 1 1.873 1.470 -1.610 1.00 1.00 C ATOM 4 O THR A 1 1.155 2.300 -1.064 1.00 1.00 O ATOM 5 CB THR A 1 1.395 -0.638 -2.821 1.00 1.00 C ATOM 6 OG1 THR A 1 0.095 -0.306 -3.296 1.00 1.00 O ATOM 7 CG2 THR A 1 1.459 -2.167 -2.701 1.00 1.00 C ATOM 0 H1 THR A 1 0.760 -1.057 0.143 1.00 1.00 H new ATOM 0 H2 THR A 1 0.241 0.555 0.018 1.00 1.00 H new ATOM 0 H3 THR A 1 -0.334 -0.610 -1.076 1.00 1.00 H new ATOM 0 HA THR A 1 2.538 -0.429 -0.991 1.00 1.00 H new ATOM 0 HB THR A 1 2.155 -0.264 -3.507 1.00 1.00 H new ATOM 0 HG1 THR A 1 -0.316 -1.096 -3.704 1.00 1.00 H new ATOM 0 HG21 THR A 1 1.282 -2.616 -3.678 1.00 1.00 H new ATOM 0 HG22 THR A 1 2.444 -2.463 -2.339 1.00 1.00 H new ATOM 0 HG23 THR A 1 0.697 -2.509 -2.001 1.00 1.00 H new ATOM 17 N VAL A 2 2.902 1.846 -2.374 1.00 1.00 N ATOM 18 CA VAL A 2 3.128 3.184 -2.828 1.00 1.00 C ATOM 19 C VAL A 2 3.121 2.939 -4.306 1.00 1.00 C ATOM 20 O VAL A 2 3.756 2.018 -4.809 1.00 1.00 O ATOM 21 CB VAL A 2 4.458 3.795 -2.417 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.567 5.241 -2.945 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.582 3.774 -0.881 1.00 1.00 C ATOM 0 H VAL A 2 3.615 1.190 -2.694 1.00 1.00 H new ATOM 0 HA VAL A 2 2.405 3.892 -2.423 1.00 1.00 H new ATOM 0 HB VAL A 2 5.270 3.210 -2.848 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.524 5.667 -2.644 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.498 5.237 -4.033 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.756 5.841 -2.532 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.536 4.212 -0.587 1.00 1.00 H new ATOM 0 HG22 VAL A 2 3.767 4.350 -0.442 1.00 1.00 H new ATOM 0 HG23 VAL A 2 4.531 2.745 -0.526 1.00 1.00 H new ATOM 33 N ILE A 3 2.308 3.712 -4.986 1.00 1.00 N ATOM 34 CA ILE A 3 2.116 3.811 -6.375 1.00 1.00 C ATOM 35 C ILE A 3 2.247 5.298 -6.570 1.00 1.00 C ATOM 36 O ILE A 3 1.935 6.093 -5.683 1.00 1.00 O ATOM 37 CB ILE A 3 0.704 3.406 -6.792 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.261 3.165 -5.600 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.850 2.167 -7.692 1.00 1.00 C ATOM 40 CD1 ILE A 3 -1.697 2.824 -6.032 1.00 1.00 C ATOM 0 H ILE A 3 1.696 4.362 -4.493 1.00 1.00 H new ATOM 0 HA ILE A 3 2.797 3.178 -6.944 1.00 1.00 H new ATOM 0 HB ILE A 3 0.233 4.228 -7.331 1.00 1.00 H new ATOM 0 HG12 ILE A 3 0.128 2.352 -4.987 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.281 4.056 -4.973 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.136 1.836 -8.018 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.455 2.419 -8.563 1.00 1.00 H new ATOM 0 HG23 ILE A 3 1.335 1.366 -7.133 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.316 2.669 -5.148 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.105 3.646 -6.620 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -1.690 1.915 -6.634 1.00 1.00 H new ATOM 52 N ASP A 4 2.653 5.692 -7.768 1.00 1.00 N ATOM 53 CA ASP A 4 2.743 7.047 -8.228 1.00 1.00 C ATOM 54 C ASP A 4 1.498 7.417 -9.037 1.00 1.00 C ATOM 55 O ASP A 4 1.517 7.968 -10.140 1.00 1.00 O ATOM 56 CB ASP A 4 4.103 7.343 -8.914 1.00 1.00 C ATOM 57 CG ASP A 4 4.305 8.833 -9.055 1.00 1.00 C ATOM 58 OD1 ASP A 4 3.478 9.618 -8.518 1.00 1.00 O ATOM 59 OD2 ASP A 4 5.192 9.273 -9.818 1.00 1.00 O ATOM 0 H ASP A 4 2.944 5.023 -8.480 1.00 1.00 H new ATOM 0 HA ASP A 4 2.743 7.722 -7.372 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.915 6.913 -8.328 1.00 1.00 H new ATOM 0 HB3 ASP A 4 4.133 6.870 -9.896 1.00 1.00 H new ATOM 64 N VAL A 5 0.349 7.155 -8.398 1.00 1.00 N ATOM 65 CA VAL A 5 -0.926 7.709 -8.762 1.00 1.00 C ATOM 66 C VAL A 5 -0.945 9.098 -8.166 1.00 1.00 C ATOM 67 O VAL A 5 -0.705 9.279 -6.970 1.00 1.00 O ATOM 68 CB VAL A 5 -2.101 6.878 -8.253 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.446 7.595 -8.498 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.095 5.522 -8.984 1.00 1.00 C ATOM 0 H VAL A 5 0.299 6.531 -7.592 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.042 7.721 -9.846 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.992 6.735 -7.178 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.262 6.976 -8.124 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.448 8.552 -7.977 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.579 7.763 -9.567 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -2.929 4.915 -8.632 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.194 5.687 -10.057 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.158 5.003 -8.781 1.00 1.00 H new ATOM 80 N LYS A 6 -1.164 10.122 -9.008 1.00 1.00 N ATOM 81 CA LYS A 6 -1.073 11.500 -8.589 1.00 1.00 C ATOM 82 C LYS A 6 -2.336 11.921 -7.875 1.00 1.00 C ATOM 83 O LYS A 6 -3.442 11.506 -8.218 1.00 1.00 O ATOM 84 CB LYS A 6 -0.858 12.468 -9.776 1.00 1.00 C ATOM 85 CG LYS A 6 0.284 12.087 -10.724 1.00 1.00 C ATOM 86 CD LYS A 6 1.675 12.316 -10.110 1.00 1.00 C ATOM 87 CE LYS A 6 2.833 11.876 -11.014 1.00 1.00 C ATOM 88 NZ LYS A 6 2.935 10.413 -11.012 1.00 1.00 N ATOM 0 H LYS A 6 -1.407 10.002 -9.991 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.210 11.557 -7.925 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -1.783 12.526 -10.350 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.665 13.466 -9.381 1.00 1.00 H new ATOM 0 HG2 LYS A 6 0.184 11.038 -11.002 1.00 1.00 H new ATOM 0 HG3 LYS A 6 0.197 12.669 -11.641 1.00 1.00 H new ATOM 0 HD2 LYS A 6 1.790 13.375 -9.879 1.00 1.00 H new ATOM 0 HD3 LYS A 6 1.738 11.775 -9.166 1.00 1.00 H new ATOM 0 HE2 LYS A 6 2.671 12.237 -12.030 1.00 1.00 H new ATOM 0 HE3 LYS A 6 3.767 12.316 -10.664 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 3.932 10.134 -11.111 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 2.558 10.040 -10.117 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 2.387 10.026 -11.807 1.00 1.00 H new ATOM 102 N CYS A 7 -2.191 12.749 -6.839 1.00 1.00 N ATOM 103 CA CYS A 7 -3.327 13.161 -6.060 1.00 1.00 C ATOM 104 C CYS A 7 -3.340 14.604 -5.617 1.00 1.00 C ATOM 105 O CYS A 7 -2.332 15.257 -5.365 1.00 1.00 O ATOM 106 CB CYS A 7 -3.507 12.245 -4.836 1.00 1.00 C ATOM 107 SG CYS A 7 -1.964 11.808 -3.987 1.00 1.00 S ATOM 0 H CYS A 7 -1.299 13.137 -6.533 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.166 13.067 -6.750 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.171 12.737 -4.125 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -4.003 11.328 -5.154 1.00 1.00 H new ATOM 112 N THR A 8 -4.582 15.084 -5.496 1.00 1.00 N ATOM 113 CA THR A 8 -5.028 16.373 -4.998 1.00 1.00 C ATOM 114 C THR A 8 -5.808 16.136 -3.718 1.00 1.00 C ATOM 115 O THR A 8 -6.222 17.033 -2.990 1.00 1.00 O ATOM 116 CB THR A 8 -5.984 17.032 -6.001 1.00 1.00 C ATOM 117 OG1 THR A 8 -5.524 16.867 -7.336 1.00 1.00 O ATOM 118 CG2 THR A 8 -6.139 18.535 -5.765 1.00 1.00 C ATOM 0 H THR A 8 -5.378 14.511 -5.777 1.00 1.00 H new ATOM 0 HA THR A 8 -4.161 17.015 -4.838 1.00 1.00 H new ATOM 0 HB THR A 8 -6.943 16.536 -5.852 1.00 1.00 H new ATOM 0 HG1 THR A 8 -6.153 17.295 -7.954 1.00 1.00 H new ATOM 0 HG21 THR A 8 -6.826 18.950 -6.502 1.00 1.00 H new ATOM 0 HG22 THR A 8 -6.534 18.707 -4.764 1.00 1.00 H new ATOM 0 HG23 THR A 8 -5.168 19.020 -5.860 1.00 1.00 H new ATOM 126 N SER A 9 -6.076 14.855 -3.447 1.00 1.00 N ATOM 127 CA SER A 9 -7.023 14.384 -2.460 1.00 1.00 C ATOM 128 C SER A 9 -6.893 12.879 -2.395 1.00 1.00 C ATOM 129 O SER A 9 -6.431 12.273 -3.360 1.00 1.00 O ATOM 130 CB SER A 9 -8.481 14.717 -2.874 1.00 1.00 C ATOM 131 OG SER A 9 -8.855 15.989 -2.358 1.00 1.00 O ATOM 0 H SER A 9 -5.611 14.091 -3.938 1.00 1.00 H new ATOM 0 HA SER A 9 -6.813 14.864 -1.504 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.568 14.716 -3.960 1.00 1.00 H new ATOM 0 HB3 SER A 9 -9.158 13.950 -2.499 1.00 1.00 H new ATOM 0 HG SER A 9 -8.096 16.605 -2.426 1.00 1.00 H new ATOM 137 N PRO A 10 -7.285 12.181 -1.333 1.00 1.00 N ATOM 138 CA PRO A 10 -7.131 10.726 -1.252 1.00 1.00 C ATOM 139 C PRO A 10 -8.030 9.998 -2.226 1.00 1.00 C ATOM 140 O PRO A 10 -7.680 8.915 -2.690 1.00 1.00 O ATOM 141 CB PRO A 10 -7.535 10.418 0.195 1.00 1.00 C ATOM 142 CG PRO A 10 -8.423 11.586 0.632 1.00 1.00 C ATOM 143 CD PRO A 10 -7.784 12.766 -0.083 1.00 1.00 C ATOM 0 HA PRO A 10 -6.123 10.401 -1.508 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -8.072 9.472 0.259 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -6.658 10.331 0.837 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -9.461 11.442 0.331 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -8.420 11.716 1.714 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -8.507 13.560 -0.272 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.977 13.203 0.506 1.00 1.00 H new ATOM 151 N LYS A 11 -9.188 10.597 -2.566 1.00 1.00 N ATOM 152 CA LYS A 11 -10.246 9.992 -3.359 1.00 1.00 C ATOM 153 C LYS A 11 -9.767 9.470 -4.701 1.00 1.00 C ATOM 154 O LYS A 11 -10.109 8.372 -5.129 1.00 1.00 O ATOM 155 CB LYS A 11 -11.427 10.989 -3.535 1.00 1.00 C ATOM 156 CG LYS A 11 -12.667 10.381 -4.220 1.00 1.00 C ATOM 157 CD LYS A 11 -13.835 11.370 -4.422 1.00 1.00 C ATOM 158 CE LYS A 11 -14.565 11.765 -3.130 1.00 1.00 C ATOM 159 NZ LYS A 11 -15.723 12.641 -3.434 1.00 1.00 N ATOM 0 H LYS A 11 -9.408 11.551 -2.279 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.594 9.120 -2.806 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -11.716 11.369 -2.555 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -11.084 11.842 -4.120 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -12.372 9.983 -5.191 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -13.019 9.539 -3.624 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -13.452 12.272 -4.899 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -14.555 10.927 -5.110 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -14.906 10.870 -2.610 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -13.877 12.281 -2.460 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -16.205 12.899 -2.549 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -15.390 13.503 -3.911 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -16.387 12.136 -4.056 1.00 1.00 H new ATOM 173 N GLN A 12 -8.877 10.240 -5.343 1.00 1.00 N ATOM 174 CA GLN A 12 -8.269 9.925 -6.625 1.00 1.00 C ATOM 175 C GLN A 12 -7.490 8.626 -6.637 1.00 1.00 C ATOM 176 O GLN A 12 -7.408 7.937 -7.649 1.00 1.00 O ATOM 177 CB GLN A 12 -7.344 11.084 -7.072 1.00 1.00 C ATOM 178 CG GLN A 12 -8.112 12.370 -7.471 1.00 1.00 C ATOM 179 CD GLN A 12 -7.260 13.601 -7.207 1.00 1.00 C ATOM 180 OE1 GLN A 12 -6.985 13.878 -6.038 1.00 1.00 O ATOM 181 NE2 GLN A 12 -6.846 14.353 -8.242 1.00 1.00 N ATOM 0 H GLN A 12 -8.555 11.130 -4.962 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.096 9.797 -7.323 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -6.653 11.320 -6.263 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -6.742 10.752 -7.918 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -8.382 12.327 -8.526 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -9.042 12.436 -6.906 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -7.095 14.090 -9.195 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -6.283 15.187 -8.074 1.00 1.00 H new ATOM 190 N CYS A 13 -6.934 8.231 -5.483 1.00 1.00 N ATOM 191 CA CYS A 13 -6.203 6.978 -5.406 1.00 1.00 C ATOM 192 C CYS A 13 -7.024 5.846 -4.824 1.00 1.00 C ATOM 193 O CYS A 13 -6.588 4.697 -4.779 1.00 1.00 O ATOM 194 CB CYS A 13 -4.915 7.158 -4.596 1.00 1.00 C ATOM 195 SG CYS A 13 -3.768 5.745 -4.783 1.00 1.00 S ATOM 0 H CYS A 13 -6.980 8.756 -4.610 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.959 6.701 -6.431 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.415 8.073 -4.914 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.166 7.281 -3.543 1.00 1.00 H new ATOM 200 N LEU A 14 -8.264 6.116 -4.388 1.00 1.00 N ATOM 201 CA LEU A 14 -9.098 5.081 -3.807 1.00 1.00 C ATOM 202 C LEU A 14 -9.420 3.930 -4.770 1.00 1.00 C ATOM 203 O LEU A 14 -9.152 2.786 -4.394 1.00 1.00 O ATOM 204 CB LEU A 14 -10.354 5.675 -3.119 1.00 1.00 C ATOM 205 CG LEU A 14 -11.226 4.660 -2.349 1.00 1.00 C ATOM 206 CD1 LEU A 14 -10.454 3.958 -1.220 1.00 1.00 C ATOM 207 CD2 LEU A 14 -12.469 5.355 -1.776 1.00 1.00 C ATOM 0 H LEU A 14 -8.699 7.038 -4.431 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.501 4.616 -3.023 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -10.035 6.454 -2.426 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -10.970 6.157 -3.878 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.528 3.894 -3.063 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -11.113 3.255 -0.711 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -9.605 3.420 -1.640 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -10.096 4.701 -0.507 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -13.075 4.628 -1.235 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -12.161 6.149 -1.095 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -13.055 5.782 -2.590 1.00 1.00 H new ATOM 219 N PRO A 15 -9.918 4.107 -6.000 1.00 1.00 N ATOM 220 CA PRO A 15 -10.104 2.988 -6.914 1.00 1.00 C ATOM 221 C PRO A 15 -8.824 2.251 -7.334 1.00 1.00 C ATOM 222 O PRO A 15 -8.968 1.033 -7.404 1.00 1.00 O ATOM 223 CB PRO A 15 -10.936 3.556 -8.079 1.00 1.00 C ATOM 224 CG PRO A 15 -10.784 5.087 -8.019 1.00 1.00 C ATOM 225 CD PRO A 15 -10.294 5.394 -6.601 1.00 1.00 C ATOM 0 HA PRO A 15 -10.627 2.172 -6.414 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.582 3.168 -9.034 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.983 3.266 -7.986 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -10.072 5.440 -8.765 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -11.733 5.584 -8.223 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.443 6.075 -6.624 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.076 5.881 -6.018 1.00 1.00 H new ATOM 233 N PRO A 16 -7.605 2.752 -7.601 1.00 1.00 N ATOM 234 CA PRO A 16 -6.451 1.880 -7.816 1.00 1.00 C ATOM 235 C PRO A 16 -6.021 1.164 -6.561 1.00 1.00 C ATOM 236 O PRO A 16 -5.633 0.001 -6.605 1.00 1.00 O ATOM 237 CB PRO A 16 -5.333 2.802 -8.333 1.00 1.00 C ATOM 238 CG PRO A 16 -5.812 4.228 -8.066 1.00 1.00 C ATOM 239 CD PRO A 16 -7.335 4.113 -8.055 1.00 1.00 C ATOM 0 HA PRO A 16 -6.696 1.088 -8.523 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.393 2.603 -7.819 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.155 2.642 -9.396 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.434 4.604 -7.116 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.470 4.915 -8.840 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.782 4.849 -7.386 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.752 4.289 -9.047 1.00 1.00 H new ATOM 247 N CYS A 17 -6.070 1.822 -5.405 1.00 1.00 N ATOM 248 CA CYS A 17 -5.694 1.232 -4.143 1.00 1.00 C ATOM 249 C CYS A 17 -6.523 0.000 -3.829 1.00 1.00 C ATOM 250 O CYS A 17 -6.033 -1.090 -3.552 1.00 1.00 O ATOM 251 CB CYS A 17 -5.793 2.271 -3.004 1.00 1.00 C ATOM 252 SG CYS A 17 -5.208 1.699 -1.380 1.00 1.00 S ATOM 0 H CYS A 17 -6.377 2.792 -5.328 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.656 0.910 -4.226 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -5.220 3.154 -3.288 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -6.833 2.583 -2.908 1.00 1.00 H new ATOM 257 N LYS A 18 -7.841 0.152 -3.928 1.00 1.00 N ATOM 258 CA LYS A 18 -8.803 -0.916 -3.835 1.00 1.00 C ATOM 259 C LYS A 18 -8.870 -1.883 -5.010 1.00 1.00 C ATOM 260 O LYS A 18 -9.648 -2.835 -4.987 1.00 1.00 O ATOM 261 CB LYS A 18 -10.198 -0.328 -3.481 1.00 1.00 C ATOM 262 CG LYS A 18 -10.592 -0.538 -2.010 1.00 1.00 C ATOM 263 CD LYS A 18 -11.726 -1.558 -1.795 1.00 1.00 C ATOM 264 CE LYS A 18 -11.533 -2.868 -2.563 1.00 1.00 C ATOM 265 NZ LYS A 18 -12.518 -3.869 -2.118 1.00 1.00 N ATOM 0 H LYS A 18 -8.274 1.063 -4.081 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.442 -1.557 -3.031 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.201 0.739 -3.702 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.951 -0.788 -4.121 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -9.714 -0.867 -1.455 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -10.896 0.420 -1.588 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -11.805 -1.780 -0.731 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.671 -1.106 -2.098 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -11.642 -2.690 -3.633 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.523 -3.246 -2.404 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.422 -4.730 -2.693 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -12.351 -4.100 -1.118 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -13.478 -3.485 -2.229 1.00 1.00 H new ATOM 279 N ALA A 19 -8.056 -1.676 -6.053 1.00 1.00 N ATOM 280 CA ALA A 19 -8.093 -2.475 -7.271 1.00 1.00 C ATOM 281 C ALA A 19 -7.576 -3.877 -7.053 1.00 1.00 C ATOM 282 O ALA A 19 -8.099 -4.875 -7.541 1.00 1.00 O ATOM 283 CB ALA A 19 -7.204 -1.833 -8.350 1.00 1.00 C ATOM 0 H ALA A 19 -7.349 -0.941 -6.069 1.00 1.00 H new ATOM 0 HA ALA A 19 -9.138 -2.516 -7.579 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -7.238 -2.437 -9.256 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -7.566 -0.829 -8.570 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.177 -1.777 -7.989 1.00 1.00 H new ATOM 289 N GLN A 20 -6.472 -3.931 -6.306 1.00 1.00 N ATOM 290 CA GLN A 20 -5.695 -5.106 -6.091 1.00 1.00 C ATOM 291 C GLN A 20 -4.891 -5.032 -4.815 1.00 1.00 C ATOM 292 O GLN A 20 -4.575 -6.051 -4.209 1.00 1.00 O ATOM 293 CB GLN A 20 -4.765 -5.413 -7.297 1.00 1.00 C ATOM 294 CG GLN A 20 -3.784 -4.268 -7.658 1.00 1.00 C ATOM 295 CD GLN A 20 -2.857 -4.617 -8.824 1.00 1.00 C ATOM 296 OE1 GLN A 20 -1.633 -4.520 -8.730 1.00 1.00 O ATOM 297 NE2 GLN A 20 -3.445 -5.015 -9.971 1.00 1.00 N ATOM 0 H GLN A 20 -6.098 -3.113 -5.824 1.00 1.00 H new ATOM 0 HA GLN A 20 -6.406 -5.926 -5.991 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -4.189 -6.312 -7.076 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -5.381 -5.635 -8.168 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -4.355 -3.375 -7.911 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -3.181 -4.024 -6.783 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -4.461 -5.088 -10.025 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -2.874 -5.243 -10.785 1.00 1.00 H new ATOM 306 N PHE A 21 -4.533 -3.824 -4.334 1.00 1.00 N ATOM 307 CA PHE A 21 -3.590 -3.689 -3.263 1.00 1.00 C ATOM 308 C PHE A 21 -4.191 -3.956 -1.905 1.00 1.00 C ATOM 309 O PHE A 21 -3.475 -4.273 -0.960 1.00 1.00 O ATOM 310 CB PHE A 21 -2.995 -2.273 -3.318 1.00 1.00 C ATOM 311 CG PHE A 21 -2.210 -2.081 -4.583 1.00 1.00 C ATOM 312 CD1 PHE A 21 -1.124 -2.920 -4.892 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.574 -1.084 -5.501 1.00 1.00 C ATOM 314 CE1 PHE A 21 -0.417 -2.761 -6.089 1.00 1.00 C ATOM 315 CE2 PHE A 21 -1.877 -0.927 -6.704 1.00 1.00 C ATOM 316 CZ PHE A 21 -0.793 -1.761 -6.996 1.00 1.00 C ATOM 0 H PHE A 21 -4.898 -2.940 -4.688 1.00 1.00 H new ATOM 0 HA PHE A 21 -2.814 -4.443 -3.399 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.794 -1.534 -3.263 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -2.350 -2.109 -2.455 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -0.833 -3.695 -4.198 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.403 -0.429 -5.276 1.00 1.00 H new ATOM 0 HE1 PHE A 21 0.418 -3.408 -6.314 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -2.176 -0.163 -7.406 1.00 1.00 H new ATOM 0 HZ PHE A 21 -0.247 -1.635 -7.919 1.00 1.00 H new ATOM 326 N GLY A 22 -5.527 -3.882 -1.765 1.00 1.00 N ATOM 327 CA GLY A 22 -6.131 -4.587 -0.653 1.00 1.00 C ATOM 328 C GLY A 22 -7.626 -4.586 -0.653 1.00 1.00 C ATOM 329 O GLY A 22 -8.294 -3.725 -1.216 1.00 1.00 O ATOM 0 H GLY A 22 -6.165 -3.370 -2.374 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -5.782 -5.619 -0.662 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -5.781 -4.140 0.277 1.00 1.00 H new ATOM 333 N ILE A 23 -8.223 -5.567 0.037 1.00 1.00 N ATOM 334 CA ILE A 23 -9.642 -5.825 0.046 1.00 1.00 C ATOM 335 C ILE A 23 -10.421 -4.738 0.774 1.00 1.00 C ATOM 336 O ILE A 23 -11.518 -4.352 0.365 1.00 1.00 O ATOM 337 CB ILE A 23 -9.896 -7.224 0.604 1.00 1.00 C ATOM 338 CG1 ILE A 23 -11.388 -7.593 0.490 1.00 1.00 C ATOM 339 CG2 ILE A 23 -9.363 -7.383 2.048 1.00 1.00 C ATOM 340 CD1 ILE A 23 -11.684 -9.070 0.769 1.00 1.00 C ATOM 0 H ILE A 23 -7.699 -6.218 0.621 1.00 1.00 H new ATOM 0 HA ILE A 23 -10.016 -5.797 -0.977 1.00 1.00 H new ATOM 0 HB ILE A 23 -9.332 -7.931 -0.005 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -11.958 -6.980 1.188 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -11.738 -7.345 -0.512 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -9.567 -8.394 2.402 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -8.288 -7.204 2.061 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -9.859 -6.664 2.700 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -12.754 -9.252 0.669 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -11.143 -9.691 0.055 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -11.366 -9.320 1.781 1.00 1.00 H new ATOM 352 N ARG A 24 -9.826 -4.185 1.844 1.00 1.00 N ATOM 353 CA ARG A 24 -10.372 -3.124 2.657 1.00 1.00 C ATOM 354 C ARG A 24 -9.553 -1.842 2.502 1.00 1.00 C ATOM 355 O ARG A 24 -9.688 -0.893 3.267 1.00 1.00 O ATOM 356 CB ARG A 24 -10.325 -3.604 4.132 1.00 1.00 C ATOM 357 CG ARG A 24 -11.334 -2.890 5.055 1.00 1.00 C ATOM 358 CD ARG A 24 -10.741 -2.331 6.358 1.00 1.00 C ATOM 359 NE ARG A 24 -9.901 -1.192 5.905 1.00 1.00 N ATOM 360 CZ ARG A 24 -8.824 -0.691 6.514 1.00 1.00 C ATOM 361 NH1 ARG A 24 -8.455 -1.043 7.731 1.00 1.00 N ATOM 362 NH2 ARG A 24 -8.067 0.147 5.829 1.00 1.00 N ATOM 0 H ARG A 24 -8.908 -4.491 2.168 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.393 -2.901 2.348 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.517 -4.677 4.161 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -9.319 -3.450 4.522 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -11.793 -2.071 4.502 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -12.131 -3.590 5.307 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -11.522 -2.004 7.045 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -10.149 -3.081 6.882 1.00 1.00 H new ATOM 0 HE ARG A 24 -10.178 -0.743 5.032 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -9.002 -1.729 8.252 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -7.623 -0.630 8.151 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -8.314 0.390 4.870 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -7.235 0.551 6.259 1.00 1.00 H new ATOM 376 N ALA A 25 -8.638 -1.799 1.523 1.00 1.00 N ATOM 377 CA ALA A 25 -7.612 -0.769 1.440 1.00 1.00 C ATOM 378 C ALA A 25 -8.110 0.648 1.203 1.00 1.00 C ATOM 379 O ALA A 25 -9.192 0.881 0.669 1.00 1.00 O ATOM 380 CB ALA A 25 -6.562 -1.131 0.370 1.00 1.00 C ATOM 0 H ALA A 25 -8.595 -2.483 0.768 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.170 -0.756 2.436 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.805 -0.348 0.324 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.090 -2.078 0.630 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.049 -1.222 -0.601 1.00 1.00 H new ATOM 386 N GLY A 26 -7.303 1.643 1.617 1.00 1.00 N ATOM 387 CA GLY A 26 -7.637 3.047 1.451 1.00 1.00 C ATOM 388 C GLY A 26 -6.367 3.766 1.201 1.00 1.00 C ATOM 389 O GLY A 26 -5.284 3.235 1.393 1.00 1.00 O ATOM 0 H GLY A 26 -6.405 1.484 2.074 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -8.328 3.184 0.619 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -8.131 3.434 2.342 1.00 1.00 H new ATOM 393 N ALA A 27 -6.437 5.005 0.742 1.00 1.00 N ATOM 394 CA ALA A 27 -5.317 5.678 0.190 1.00 1.00 C ATOM 395 C ALA A 27 -5.306 7.066 0.734 1.00 1.00 C ATOM 396 O ALA A 27 -6.330 7.633 1.106 1.00 1.00 O ATOM 397 CB ALA A 27 -5.459 5.736 -1.326 1.00 1.00 C ATOM 0 H ALA A 27 -7.292 5.561 0.751 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.394 5.157 0.444 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -4.599 6.253 -1.752 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -5.508 4.723 -1.726 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -6.371 6.274 -1.586 1.00 1.00 H new ATOM 403 N LYS A 28 -4.117 7.656 0.770 1.00 1.00 N ATOM 404 CA LYS A 28 -4.000 9.066 1.024 1.00 1.00 C ATOM 405 C LYS A 28 -2.794 9.616 0.319 1.00 1.00 C ATOM 406 O LYS A 28 -1.971 8.881 -0.213 1.00 1.00 O ATOM 407 CB LYS A 28 -4.164 9.485 2.517 1.00 1.00 C ATOM 408 CG LYS A 28 -3.398 8.688 3.593 1.00 1.00 C ATOM 409 CD LYS A 28 -1.925 9.095 3.755 1.00 1.00 C ATOM 410 CE LYS A 28 -1.460 9.216 5.217 1.00 1.00 C ATOM 411 NZ LYS A 28 -1.629 7.938 5.941 1.00 1.00 N ATOM 0 H LYS A 28 -3.230 7.173 0.626 1.00 1.00 H new ATOM 0 HA LYS A 28 -4.870 9.554 0.585 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -3.865 10.530 2.603 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -5.225 9.436 2.761 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -3.904 8.813 4.550 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -3.444 7.628 3.344 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -1.299 8.362 3.246 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -1.767 10.051 3.255 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -0.413 9.516 5.244 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -2.029 9.999 5.718 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -1.355 8.064 6.936 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -2.624 7.640 5.891 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.027 7.210 5.506 1.00 1.00 H new ATOM 425 N CYS A 29 -2.731 10.950 0.226 1.00 1.00 N ATOM 426 CA CYS A 29 -1.772 11.645 -0.592 1.00 1.00 C ATOM 427 C CYS A 29 -0.558 12.125 0.178 1.00 1.00 C ATOM 428 O CYS A 29 -0.669 12.592 1.307 1.00 1.00 O ATOM 429 CB CYS A 29 -2.453 12.864 -1.265 1.00 1.00 C ATOM 430 SG CYS A 29 -1.593 13.382 -2.770 1.00 1.00 S ATOM 0 H CYS A 29 -3.362 11.572 0.731 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.420 10.928 -1.334 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.486 12.613 -1.507 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -2.483 13.696 -0.561 1.00 1.00 H new ATOM 435 N MET A 30 0.635 12.030 -0.409 1.00 1.00 N ATOM 436 CA MET A 30 1.820 12.676 0.107 1.00 1.00 C ATOM 437 C MET A 30 2.808 12.888 -1.009 1.00 1.00 C ATOM 438 O MET A 30 3.007 12.020 -1.857 1.00 1.00 O ATOM 439 CB MET A 30 2.482 11.805 1.183 1.00 1.00 C ATOM 440 CG MET A 30 3.658 12.427 1.953 1.00 1.00 C ATOM 441 SD MET A 30 4.417 11.231 3.088 1.00 1.00 S ATOM 442 CE MET A 30 5.613 12.407 3.783 1.00 1.00 C ATOM 0 H MET A 30 0.797 11.496 -1.263 1.00 1.00 H new ATOM 0 HA MET A 30 1.527 13.632 0.541 1.00 1.00 H new ATOM 0 HB2 MET A 30 1.718 11.518 1.905 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.833 10.888 0.709 1.00 1.00 H new ATOM 0 HG2 MET A 30 4.407 12.786 1.247 1.00 1.00 H new ATOM 0 HG3 MET A 30 3.309 13.293 2.515 1.00 1.00 H new ATOM 0 HE1 MET A 30 6.224 11.904 4.533 1.00 1.00 H new ATOM 0 HE2 MET A 30 6.254 12.787 2.987 1.00 1.00 H new ATOM 0 HE3 MET A 30 5.080 13.237 4.247 1.00 1.00 H new ATOM 452 N ASN A 31 3.434 14.077 -1.060 1.00 1.00 N ATOM 453 CA ASN A 31 4.360 14.497 -2.116 1.00 1.00 C ATOM 454 C ASN A 31 3.637 14.539 -3.473 1.00 1.00 C ATOM 455 O ASN A 31 4.186 14.264 -4.540 1.00 1.00 O ATOM 456 CB ASN A 31 5.658 13.621 -2.083 1.00 1.00 C ATOM 457 CG ASN A 31 6.751 14.049 -3.059 1.00 1.00 C ATOM 458 OD1 ASN A 31 7.004 13.356 -4.048 1.00 1.00 O ATOM 459 ND2 ASN A 31 7.419 15.192 -2.796 1.00 1.00 N ATOM 0 H ASN A 31 3.303 14.791 -0.344 1.00 1.00 H new ATOM 0 HA ASN A 31 4.700 15.517 -1.940 1.00 1.00 H new ATOM 0 HB2 ASN A 31 6.066 13.641 -1.072 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.386 12.587 -2.296 1.00 1.00 H new ATOM 0 HD21 ASN A 31 8.158 15.507 -3.424 1.00 1.00 H new ATOM 0 HD22 ASN A 31 7.184 15.741 -1.969 1.00 1.00 H new ATOM 466 N GLY A 32 2.328 14.847 -3.417 1.00 1.00 N ATOM 467 CA GLY A 32 1.420 14.832 -4.566 1.00 1.00 C ATOM 468 C GLY A 32 1.148 13.465 -5.147 1.00 1.00 C ATOM 469 O GLY A 32 0.664 13.351 -6.269 1.00 1.00 O ATOM 0 H GLY A 32 1.867 15.119 -2.549 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.472 15.278 -4.266 1.00 1.00 H new ATOM 0 HA3 GLY A 32 1.837 15.466 -5.348 1.00 1.00 H new ATOM 473 N LYS A 33 1.463 12.368 -4.426 1.00 1.00 N ATOM 474 CA LYS A 33 1.305 11.048 -4.967 1.00 1.00 C ATOM 475 C LYS A 33 0.927 10.074 -3.864 1.00 1.00 C ATOM 476 O LYS A 33 1.114 10.302 -2.666 1.00 1.00 O ATOM 477 CB LYS A 33 2.589 10.611 -5.715 1.00 1.00 C ATOM 478 CG LYS A 33 3.896 10.729 -4.905 1.00 1.00 C ATOM 479 CD LYS A 33 5.168 10.448 -5.731 1.00 1.00 C ATOM 480 CE LYS A 33 5.480 11.443 -6.865 1.00 1.00 C ATOM 481 NZ LYS A 33 5.711 12.803 -6.346 1.00 1.00 N ATOM 0 H LYS A 33 1.825 12.395 -3.473 1.00 1.00 H new ATOM 0 HA LYS A 33 0.494 11.052 -5.695 1.00 1.00 H new ATOM 0 HB2 LYS A 33 2.470 9.575 -6.032 1.00 1.00 H new ATOM 0 HB3 LYS A 33 2.686 11.212 -6.619 1.00 1.00 H new ATOM 0 HG2 LYS A 33 3.962 11.732 -4.484 1.00 1.00 H new ATOM 0 HG3 LYS A 33 3.857 10.033 -4.067 1.00 1.00 H new ATOM 0 HD2 LYS A 33 6.020 10.427 -5.051 1.00 1.00 H new ATOM 0 HD3 LYS A 33 5.081 9.452 -6.164 1.00 1.00 H new ATOM 0 HE2 LYS A 33 6.361 11.107 -7.412 1.00 1.00 H new ATOM 0 HE3 LYS A 33 4.652 11.459 -7.574 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 5.984 13.431 -7.128 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 4.839 13.159 -5.905 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 6.473 12.780 -5.638 1.00 1.00 H new ATOM 495 N CYS A 34 0.321 8.952 -4.243 1.00 1.00 N ATOM 496 CA CYS A 34 -0.416 8.094 -3.342 1.00 1.00 C ATOM 497 C CYS A 34 0.371 7.317 -2.311 1.00 1.00 C ATOM 498 O CYS A 34 1.568 7.054 -2.435 1.00 1.00 O ATOM 499 CB CYS A 34 -1.240 7.103 -4.180 1.00 1.00 C ATOM 500 SG CYS A 34 -2.437 6.055 -3.320 1.00 1.00 S ATOM 0 H CYS A 34 0.333 8.614 -5.205 1.00 1.00 H new ATOM 0 HA CYS A 34 -1.018 8.783 -2.749 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -1.778 7.673 -4.937 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.543 6.451 -4.707 1.00 1.00 H new ATOM 505 N LYS A 35 -0.314 6.943 -1.231 1.00 1.00 N ATOM 506 CA LYS A 35 0.131 6.159 -0.125 1.00 1.00 C ATOM 507 C LYS A 35 -1.063 5.298 0.201 1.00 1.00 C ATOM 508 O LYS A 35 -1.965 5.692 0.932 1.00 1.00 O ATOM 509 CB LYS A 35 0.576 7.020 1.084 1.00 1.00 C ATOM 510 CG LYS A 35 1.670 8.068 0.785 1.00 1.00 C ATOM 511 CD LYS A 35 3.026 7.456 0.377 1.00 1.00 C ATOM 512 CE LYS A 35 3.989 8.411 -0.337 1.00 1.00 C ATOM 513 NZ LYS A 35 3.402 8.875 -1.611 1.00 1.00 N ATOM 0 H LYS A 35 -1.289 7.219 -1.117 1.00 1.00 H new ATOM 0 HA LYS A 35 1.021 5.577 -0.366 1.00 1.00 H new ATOM 0 HB2 LYS A 35 -0.298 7.536 1.482 1.00 1.00 H new ATOM 0 HB3 LYS A 35 0.938 6.355 1.868 1.00 1.00 H new ATOM 0 HG2 LYS A 35 1.323 8.723 -0.014 1.00 1.00 H new ATOM 0 HG3 LYS A 35 1.814 8.691 1.668 1.00 1.00 H new ATOM 0 HD2 LYS A 35 3.517 7.074 1.272 1.00 1.00 H new ATOM 0 HD3 LYS A 35 2.839 6.602 -0.274 1.00 1.00 H new ATOM 0 HE2 LYS A 35 4.206 9.266 0.304 1.00 1.00 H new ATOM 0 HE3 LYS A 35 4.937 7.907 -0.528 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 4.141 9.321 -2.191 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 3.001 8.064 -2.124 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 2.650 9.567 -1.415 1.00 1.00 H new ATOM 527 N CYS A 36 -1.124 4.131 -0.438 1.00 1.00 N ATOM 528 CA CYS A 36 -2.151 3.107 -0.317 1.00 1.00 C ATOM 529 C CYS A 36 -1.892 2.141 0.836 1.00 1.00 C ATOM 530 O CYS A 36 -0.828 1.526 0.947 1.00 1.00 O ATOM 531 CB CYS A 36 -2.269 2.361 -1.668 1.00 1.00 C ATOM 532 SG CYS A 36 -3.375 0.917 -1.722 1.00 1.00 S ATOM 0 H CYS A 36 -0.400 3.860 -1.103 1.00 1.00 H new ATOM 0 HA CYS A 36 -3.097 3.594 -0.080 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -2.606 3.074 -2.420 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -1.272 2.035 -1.963 1.00 1.00 H new ATOM 537 N TYR A 37 -2.881 1.968 1.727 1.00 1.00 N ATOM 538 CA TYR A 37 -2.803 1.232 2.959 1.00 1.00 C ATOM 539 C TYR A 37 -3.747 0.045 2.872 1.00 1.00 C ATOM 540 O TYR A 37 -4.961 0.252 2.917 1.00 1.00 O ATOM 541 CB TYR A 37 -3.300 2.122 4.130 1.00 1.00 C ATOM 542 CG TYR A 37 -2.289 3.175 4.473 1.00 1.00 C ATOM 543 CD1 TYR A 37 -2.250 4.378 3.758 1.00 1.00 C ATOM 544 CD2 TYR A 37 -1.362 2.959 5.506 1.00 1.00 C ATOM 545 CE1 TYR A 37 -1.277 5.340 4.046 1.00 1.00 C ATOM 546 CE2 TYR A 37 -0.403 3.934 5.816 1.00 1.00 C ATOM 547 CZ TYR A 37 -0.363 5.125 5.081 1.00 1.00 C ATOM 548 OH TYR A 37 0.546 6.138 5.413 1.00 1.00 O ATOM 0 H TYR A 37 -3.806 2.371 1.579 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.773 0.917 3.125 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.244 2.594 3.857 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.495 1.502 5.005 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -2.975 4.564 2.980 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -1.388 2.036 6.065 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -1.232 6.251 3.467 1.00 1.00 H new ATOM 0 HE2 TYR A 37 0.301 3.767 6.618 1.00 1.00 H new ATOM 0 HH TYR A 37 1.114 5.838 6.153 1.00 1.00 H new ATOM 558 N PRO A 38 -3.312 -1.192 2.748 1.00 1.00 N ATOM 559 CA PRO A 38 -4.130 -2.351 3.089 1.00 1.00 C ATOM 560 C PRO A 38 -4.083 -2.608 4.585 1.00 1.00 C ATOM 561 O PRO A 38 -3.716 -3.693 5.024 1.00 1.00 O ATOM 562 CB PRO A 38 -3.445 -3.447 2.265 1.00 1.00 C ATOM 563 CG PRO A 38 -1.953 -3.099 2.345 1.00 1.00 C ATOM 564 CD PRO A 38 -1.951 -1.569 2.362 1.00 1.00 C ATOM 0 HA PRO A 38 -5.194 -2.259 2.870 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -3.646 -4.437 2.674 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -3.799 -3.450 1.234 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -1.491 -3.512 3.241 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -1.401 -3.493 1.491 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -1.219 -1.183 3.071 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -1.692 -1.164 1.384 1.00 1.00 H new ATOM 572 N HIS A 39 -4.458 -1.591 5.356 1.00 1.00 N ATOM 573 CA HIS A 39 -4.332 -1.504 6.785 1.00 1.00 C ATOM 574 C HIS A 39 -5.324 -0.411 7.224 1.00 1.00 C ATOM 575 O HIS A 39 -5.532 0.549 6.443 1.00 1.00 O ATOM 576 CB HIS A 39 -2.900 -1.066 7.175 1.00 1.00 C ATOM 577 CG HIS A 39 -2.576 -1.179 8.642 1.00 1.00 C ATOM 578 ND1 HIS A 39 -3.443 -0.780 9.631 1.00 1.00 N ATOM 579 CD2 HIS A 39 -1.456 -1.611 9.285 1.00 1.00 C ATOM 580 CE1 HIS A 39 -2.822 -0.982 10.816 1.00 1.00 C ATOM 581 NE2 HIS A 39 -1.612 -1.479 10.654 1.00 1.00 N ATOM 582 OXT HIS A 39 -5.945 -0.536 8.312 1.00 1.00 O ATOM 0 H HIS A 39 -4.886 -0.755 4.959 1.00 1.00 H new ATOM 0 HA HIS A 39 -4.532 -2.466 7.257 1.00 1.00 H new ATOM 0 HB2 HIS A 39 -2.186 -1.669 6.613 1.00 1.00 H new ATOM 0 HB3 HIS A 39 -2.756 -0.031 6.865 1.00 1.00 H new ATOM 0 HD1 HIS A 39 -4.381 -0.402 9.497 1.00 1.00 H new ATOM 0 HD2 HIS A 39 -0.574 -2.000 8.798 1.00 1.00 H new ATOM 0 HE1 HIS A 39 -3.264 -0.763 11.777 1.00 1.00 H new TER 590 HIS A 39