USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 302 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 29 SER OG : rot 124:sc= 0.0662 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 5 THR OG1 : rot -86:sc= 0.783 USER MOD Set 2.2: A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -167:sc= -0.0259 (180deg=-0.215) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0391 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.0052) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 149:sc= -0.31 (180deg=-1.33!) USER MOD Single : A 20 THR OG1 : rot 81:sc= 0.769 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.013 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 143:sc= 0.0224 USER MOD Single : A 30 HIS : no HD1:sc= -1.69 X(o=-1.7,f=-1.8!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.0443 X(o=-0.044,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 21.214 12.224 -3.787 1.00 0.00 N ATOM 2 CA ALA A 1 20.831 13.451 -4.532 1.00 0.00 C ATOM 3 C ALA A 1 19.467 13.288 -5.193 1.00 0.00 C ATOM 4 O ALA A 1 18.727 14.257 -5.360 1.00 0.00 O ATOM 5 CB ALA A 1 21.886 13.785 -5.576 1.00 0.00 C ATOM 0 H1 ALA A 1 22.027 12.431 -3.172 1.00 0.00 H new ATOM 0 H2 ALA A 1 20.412 11.907 -3.205 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.471 11.475 -4.461 1.00 0.00 H new ATOM 0 HA ALA A 1 20.766 14.273 -3.819 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.593 14.686 -6.114 1.00 0.00 H new ATOM 0 HB2 ALA A 1 22.844 13.952 -5.084 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.978 12.957 -6.278 1.00 0.00 H new ATOM 13 N MET A 2 19.139 12.055 -5.566 1.00 0.00 N ATOM 14 CA MET A 2 17.863 11.765 -6.209 1.00 0.00 C ATOM 15 C MET A 2 17.190 10.558 -5.562 1.00 0.00 C ATOM 16 O MET A 2 17.585 9.416 -5.794 1.00 0.00 O ATOM 17 CB MET A 2 18.068 11.509 -7.703 1.00 0.00 C ATOM 18 CG MET A 2 16.786 11.590 -8.516 1.00 0.00 C ATOM 19 SD MET A 2 17.089 11.594 -10.293 1.00 0.00 S ATOM 20 CE MET A 2 15.954 12.872 -10.828 1.00 0.00 C ATOM 0 H MET A 2 19.739 11.241 -5.434 1.00 0.00 H new ATOM 0 HA MET A 2 17.215 12.632 -6.081 1.00 0.00 H new ATOM 0 HB2 MET A 2 18.782 12.235 -8.093 1.00 0.00 H new ATOM 0 HB3 MET A 2 18.511 10.522 -7.837 1.00 0.00 H new ATOM 0 HG2 MET A 2 16.146 10.745 -8.263 1.00 0.00 H new ATOM 0 HG3 MET A 2 16.243 12.495 -8.242 1.00 0.00 H new ATOM 0 HE1 MET A 2 16.025 12.992 -11.909 1.00 0.00 H new ATOM 0 HE2 MET A 2 14.936 12.590 -10.560 1.00 0.00 H new ATOM 0 HE3 MET A 2 16.210 13.813 -10.341 1.00 0.00 H new ATOM 30 N ASP A 3 16.171 10.821 -4.751 1.00 0.00 N ATOM 31 CA ASP A 3 15.442 9.757 -4.071 1.00 0.00 C ATOM 32 C ASP A 3 13.936 9.953 -4.211 1.00 0.00 C ATOM 33 O ASP A 3 13.476 11.001 -4.665 1.00 0.00 O ATOM 34 CB ASP A 3 15.826 9.712 -2.591 1.00 0.00 C ATOM 35 CG ASP A 3 17.219 9.156 -2.372 1.00 0.00 C ATOM 36 OD1 ASP A 3 17.442 7.969 -2.693 1.00 0.00 O ATOM 37 OD2 ASP A 3 18.088 9.906 -1.879 1.00 0.00 O ATOM 0 H ASP A 3 15.831 11.761 -4.549 1.00 0.00 H new ATOM 0 HA ASP A 3 15.712 8.810 -4.539 1.00 0.00 H new ATOM 0 HB2 ASP A 3 15.769 10.717 -2.173 1.00 0.00 H new ATOM 0 HB3 ASP A 3 15.104 9.100 -2.050 1.00 0.00 H new ATOM 42 N CYS A 4 13.173 8.938 -3.819 1.00 0.00 N ATOM 43 CA CYS A 4 11.718 8.999 -3.901 1.00 0.00 C ATOM 44 C CYS A 4 11.077 7.950 -2.998 1.00 0.00 C ATOM 45 O CYS A 4 11.764 7.268 -2.237 1.00 0.00 O ATOM 46 CB CYS A 4 11.259 8.794 -5.346 1.00 0.00 C ATOM 47 SG CYS A 4 11.643 7.147 -6.022 1.00 0.00 S ATOM 0 H CYS A 4 13.538 8.063 -3.441 1.00 0.00 H new ATOM 0 HA CYS A 4 11.401 9.986 -3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.182 8.955 -5.400 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.727 9.551 -5.975 1.00 0.00 H new ATOM 52 N THR A 5 9.757 7.826 -3.087 1.00 0.00 N ATOM 53 CA THR A 5 9.023 6.861 -2.277 1.00 0.00 C ATOM 54 C THR A 5 9.219 5.444 -2.808 1.00 0.00 C ATOM 55 O THR A 5 9.659 5.250 -3.941 1.00 0.00 O ATOM 56 CB THR A 5 7.534 7.208 -2.257 1.00 0.00 C ATOM 57 OG1 THR A 5 6.824 6.323 -1.409 1.00 0.00 O ATOM 58 CG2 THR A 5 6.887 7.152 -3.624 1.00 0.00 C ATOM 0 H THR A 5 9.174 8.382 -3.712 1.00 0.00 H new ATOM 0 HA THR A 5 9.413 6.907 -1.260 1.00 0.00 H new ATOM 0 HB THR A 5 7.482 8.233 -1.891 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.577 5.518 -1.910 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.831 7.409 -3.538 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.380 7.861 -4.289 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.983 6.146 -4.031 1.00 0.00 H new ATOM 66 N THR A 6 8.889 4.457 -1.981 1.00 0.00 N ATOM 67 CA THR A 6 9.027 3.057 -2.366 1.00 0.00 C ATOM 68 C THR A 6 8.516 2.138 -1.261 1.00 0.00 C ATOM 69 O THR A 6 8.505 2.507 -0.087 1.00 0.00 O ATOM 70 CB THR A 6 10.489 2.733 -2.681 1.00 0.00 C ATOM 71 OG1 THR A 6 10.694 1.333 -2.722 1.00 0.00 O ATOM 72 CG2 THR A 6 11.461 3.311 -1.675 1.00 0.00 C ATOM 0 H THR A 6 8.524 4.601 -1.040 1.00 0.00 H new ATOM 0 HA THR A 6 8.426 2.891 -3.260 1.00 0.00 H new ATOM 0 HB THR A 6 10.683 3.189 -3.652 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.634 1.146 -2.926 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.479 3.044 -1.958 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.363 4.396 -1.656 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.242 2.910 -0.686 1.00 0.00 H new ATOM 80 N GLY A 7 8.092 0.938 -1.646 1.00 0.00 N ATOM 81 CA GLY A 7 7.584 -0.015 -0.677 1.00 0.00 C ATOM 82 C GLY A 7 6.654 -1.039 -1.302 1.00 0.00 C ATOM 83 O GLY A 7 6.727 -1.295 -2.504 1.00 0.00 O ATOM 0 H GLY A 7 8.091 0.609 -2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.421 -0.529 -0.205 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.053 0.520 0.111 1.00 0.00 H new ATOM 87 N PRO A 8 5.762 -1.650 -0.503 1.00 0.00 N ATOM 88 CA PRO A 8 4.818 -2.657 -0.996 1.00 0.00 C ATOM 89 C PRO A 8 3.658 -2.041 -1.773 1.00 0.00 C ATOM 90 O PRO A 8 3.191 -2.608 -2.761 1.00 0.00 O ATOM 91 CB PRO A 8 4.311 -3.313 0.287 1.00 0.00 C ATOM 92 CG PRO A 8 4.410 -2.243 1.319 1.00 0.00 C ATOM 93 CD PRO A 8 5.607 -1.409 0.945 1.00 0.00 C ATOM 0 HA PRO A 8 5.287 -3.350 -1.695 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.285 -3.662 0.175 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.915 -4.180 0.555 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.504 -1.637 1.340 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.530 -2.672 2.314 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.442 -0.353 1.160 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.495 -1.712 1.499 1.00 0.00 H new ATOM 101 N CYS A 9 3.195 -0.881 -1.320 1.00 0.00 N ATOM 102 CA CYS A 9 2.086 -0.193 -1.973 1.00 0.00 C ATOM 103 C CYS A 9 2.580 0.659 -3.139 1.00 0.00 C ATOM 104 O CYS A 9 2.345 1.867 -3.184 1.00 0.00 O ATOM 105 CB CYS A 9 1.338 0.682 -0.965 1.00 0.00 C ATOM 106 SG CYS A 9 -0.125 1.522 -1.653 1.00 0.00 S ATOM 0 H CYS A 9 3.570 -0.397 -0.504 1.00 0.00 H new ATOM 0 HA CYS A 9 1.404 -0.948 -2.365 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.026 0.063 -0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.024 1.433 -0.572 1.00 0.00 H new ATOM 111 N CYS A 10 3.264 0.020 -4.084 1.00 0.00 N ATOM 112 CA CYS A 10 3.790 0.717 -5.254 1.00 0.00 C ATOM 113 C CYS A 10 4.608 -0.228 -6.127 1.00 0.00 C ATOM 114 O CYS A 10 4.922 -1.348 -5.724 1.00 0.00 O ATOM 115 CB CYS A 10 4.651 1.910 -4.830 1.00 0.00 C ATOM 116 SG CYS A 10 5.725 1.587 -3.395 1.00 0.00 S ATOM 0 H CYS A 10 3.467 -0.979 -4.063 1.00 0.00 H new ATOM 0 HA CYS A 10 2.943 1.082 -5.834 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.272 2.213 -5.673 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.997 2.751 -4.598 1.00 0.00 H new ATOM 121 N ARG A 11 4.952 0.233 -7.325 1.00 0.00 N ATOM 122 CA ARG A 11 5.735 -0.570 -8.258 1.00 0.00 C ATOM 123 C ARG A 11 7.020 0.153 -8.650 1.00 0.00 C ATOM 124 O ARG A 11 7.070 0.840 -9.670 1.00 0.00 O ATOM 125 CB ARG A 11 4.912 -0.886 -9.508 1.00 0.00 C ATOM 126 CG ARG A 11 5.432 -2.080 -10.293 1.00 0.00 C ATOM 127 CD ARG A 11 6.331 -1.644 -11.438 1.00 0.00 C ATOM 128 NE ARG A 11 6.750 -2.773 -12.265 1.00 0.00 N ATOM 129 CZ ARG A 11 7.647 -2.681 -13.245 1.00 0.00 C ATOM 130 NH1 ARG A 11 8.220 -1.517 -13.523 1.00 0.00 N ATOM 131 NH2 ARG A 11 7.972 -3.757 -13.948 1.00 0.00 N ATOM 0 H ARG A 11 4.701 1.158 -7.673 1.00 0.00 H new ATOM 0 HA ARG A 11 6.000 -1.504 -7.762 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.880 -1.076 -9.215 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.903 -0.011 -10.158 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.985 -2.742 -9.627 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.592 -2.652 -10.686 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.804 -0.917 -12.056 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.211 -1.142 -11.037 1.00 0.00 H new ATOM 0 HE ARG A 11 6.331 -3.685 -12.081 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.974 -0.686 -12.985 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.906 -1.453 -14.275 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.535 -4.654 -13.738 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.659 -3.687 -14.699 1.00 0.00 H new ATOM 145 N GLN A 12 8.055 -0.006 -7.833 1.00 0.00 N ATOM 146 CA GLN A 12 9.339 0.633 -8.094 1.00 0.00 C ATOM 147 C GLN A 12 9.194 2.152 -8.122 1.00 0.00 C ATOM 148 O GLN A 12 9.260 2.774 -9.183 1.00 0.00 O ATOM 149 CB GLN A 12 9.919 0.138 -9.421 1.00 0.00 C ATOM 150 CG GLN A 12 11.300 0.693 -9.726 1.00 0.00 C ATOM 151 CD GLN A 12 11.996 -0.059 -10.844 1.00 0.00 C ATOM 152 OE1 GLN A 12 12.298 -1.245 -10.716 1.00 0.00 O ATOM 153 NE2 GLN A 12 12.255 0.631 -11.949 1.00 0.00 N ATOM 0 H GLN A 12 8.030 -0.572 -6.985 1.00 0.00 H new ATOM 0 HA GLN A 12 10.021 0.366 -7.287 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.970 -0.951 -9.402 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.240 0.411 -10.229 1.00 0.00 H new ATOM 0 HG2 GLN A 12 11.213 1.745 -10.000 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.913 0.648 -8.826 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.987 1.613 -12.012 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.722 0.179 -12.735 1.00 0.00 H new ATOM 162 N CYS A 13 8.993 2.743 -6.949 1.00 0.00 N ATOM 163 CA CYS A 13 8.836 4.188 -6.837 1.00 0.00 C ATOM 164 C CYS A 13 7.614 4.663 -7.619 1.00 0.00 C ATOM 165 O CYS A 13 7.742 5.325 -8.649 1.00 0.00 O ATOM 166 CB CYS A 13 10.092 4.899 -7.345 1.00 0.00 C ATOM 167 SG CYS A 13 10.036 6.714 -7.184 1.00 0.00 S ATOM 0 H CYS A 13 8.935 2.243 -6.062 1.00 0.00 H new ATOM 0 HA CYS A 13 8.690 4.434 -5.785 1.00 0.00 H new ATOM 0 HB2 CYS A 13 10.956 4.523 -6.797 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.243 4.642 -8.394 1.00 0.00 H new ATOM 172 N LYS A 14 6.430 4.321 -7.121 1.00 0.00 N ATOM 173 CA LYS A 14 5.185 4.712 -7.772 1.00 0.00 C ATOM 174 C LYS A 14 3.978 4.238 -6.968 1.00 0.00 C ATOM 175 O LYS A 14 3.575 3.079 -7.060 1.00 0.00 O ATOM 176 CB LYS A 14 5.124 4.140 -9.189 1.00 0.00 C ATOM 177 CG LYS A 14 4.459 5.069 -10.192 1.00 0.00 C ATOM 178 CD LYS A 14 4.821 4.696 -11.621 1.00 0.00 C ATOM 179 CE LYS A 14 3.904 5.379 -12.624 1.00 0.00 C ATOM 180 NZ LYS A 14 4.121 4.874 -14.008 1.00 0.00 N ATOM 0 H LYS A 14 6.307 3.774 -6.269 1.00 0.00 H new ATOM 0 HA LYS A 14 5.159 5.800 -7.825 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.137 3.919 -9.527 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.582 3.195 -9.167 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.377 5.027 -10.067 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.763 6.097 -9.995 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.855 4.978 -11.821 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.756 3.615 -11.744 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.865 5.215 -12.336 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.076 6.455 -12.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.477 5.364 -14.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.105 5.053 -14.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.932 3.852 -14.038 1.00 0.00 H new ATOM 194 N LEU A 15 3.405 5.144 -6.181 1.00 0.00 N ATOM 195 CA LEU A 15 2.243 4.820 -5.360 1.00 0.00 C ATOM 196 C LEU A 15 1.089 4.314 -6.220 1.00 0.00 C ATOM 197 O LEU A 15 0.771 4.897 -7.256 1.00 0.00 O ATOM 198 CB LEU A 15 1.798 6.047 -4.561 1.00 0.00 C ATOM 199 CG LEU A 15 1.817 7.367 -5.335 1.00 0.00 C ATOM 200 CD1 LEU A 15 0.582 8.195 -5.013 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.083 8.151 -5.020 1.00 0.00 C ATOM 0 H LEU A 15 3.726 6.108 -6.095 1.00 0.00 H new ATOM 0 HA LEU A 15 2.530 4.028 -4.668 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.787 5.874 -4.192 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.443 6.146 -3.688 1.00 0.00 H new ATOM 0 HG LEU A 15 1.808 7.140 -6.401 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.614 9.130 -5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.312 7.637 -5.290 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.558 8.413 -3.945 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.080 9.087 -5.579 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.121 8.366 -3.952 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.956 7.562 -5.303 1.00 0.00 H new ATOM 213 N LYS A 16 0.467 3.224 -5.783 1.00 0.00 N ATOM 214 CA LYS A 16 -0.652 2.637 -6.511 1.00 0.00 C ATOM 215 C LYS A 16 -1.910 3.489 -6.355 1.00 0.00 C ATOM 216 O LYS A 16 -2.060 4.213 -5.371 1.00 0.00 O ATOM 217 CB LYS A 16 -0.921 1.215 -6.016 1.00 0.00 C ATOM 218 CG LYS A 16 0.330 0.357 -5.919 1.00 0.00 C ATOM 219 CD LYS A 16 0.960 0.135 -7.284 1.00 0.00 C ATOM 220 CE LYS A 16 1.511 -1.275 -7.420 1.00 0.00 C ATOM 221 NZ LYS A 16 0.482 -2.305 -7.108 1.00 0.00 N ATOM 0 H LYS A 16 0.719 2.729 -4.928 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.387 2.602 -7.568 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.395 1.264 -5.035 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.630 0.733 -6.689 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.051 0.837 -5.258 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.079 -0.605 -5.472 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.218 0.313 -8.062 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.762 0.857 -7.437 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.879 -1.425 -8.435 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.363 -1.398 -6.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.664 -3.160 -7.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.524 -2.543 -6.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.462 -1.933 -7.337 1.00 0.00 H new ATOM 235 N PRO A 17 -2.834 3.412 -7.328 1.00 0.00 N ATOM 236 CA PRO A 17 -4.083 4.179 -7.293 1.00 0.00 C ATOM 237 C PRO A 17 -4.842 3.989 -5.985 1.00 0.00 C ATOM 238 O PRO A 17 -4.846 2.901 -5.410 1.00 0.00 O ATOM 239 CB PRO A 17 -4.886 3.607 -8.464 1.00 0.00 C ATOM 240 CG PRO A 17 -3.860 3.067 -9.399 1.00 0.00 C ATOM 241 CD PRO A 17 -2.733 2.571 -8.536 1.00 0.00 C ATOM 0 HA PRO A 17 -3.904 5.252 -7.366 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.569 2.825 -8.131 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.491 4.377 -8.942 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.271 2.260 -10.006 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.514 3.839 -10.087 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.843 1.513 -8.300 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.768 2.689 -9.028 1.00 0.00 H new ATOM 249 N ALA A 18 -5.484 5.056 -5.519 1.00 0.00 N ATOM 250 CA ALA A 18 -6.247 5.008 -4.278 1.00 0.00 C ATOM 251 C ALA A 18 -7.348 3.956 -4.350 1.00 0.00 C ATOM 252 O ALA A 18 -8.294 4.085 -5.126 1.00 0.00 O ATOM 253 CB ALA A 18 -6.840 6.375 -3.971 1.00 0.00 C ATOM 0 H ALA A 18 -5.491 5.964 -5.983 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.567 4.729 -3.473 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.407 6.325 -3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.037 7.105 -3.867 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.501 6.676 -4.784 1.00 0.00 H new ATOM 259 N GLY A 19 -7.218 2.914 -3.535 1.00 0.00 N ATOM 260 CA GLY A 19 -8.209 1.854 -3.522 1.00 0.00 C ATOM 261 C GLY A 19 -7.582 0.474 -3.524 1.00 0.00 C ATOM 262 O GLY A 19 -8.171 -0.483 -3.021 1.00 0.00 O ATOM 0 H GLY A 19 -6.444 2.785 -2.883 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.840 1.962 -2.640 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.857 1.956 -4.392 1.00 0.00 H new ATOM 266 N THR A 20 -6.384 0.370 -4.091 1.00 0.00 N ATOM 267 CA THR A 20 -5.677 -0.904 -4.156 1.00 0.00 C ATOM 268 C THR A 20 -5.422 -1.457 -2.758 1.00 0.00 C ATOM 269 O THR A 20 -5.526 -0.736 -1.766 1.00 0.00 O ATOM 270 CB THR A 20 -4.351 -0.737 -4.901 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.494 0.168 -5.982 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.810 -2.036 -5.458 1.00 0.00 C ATOM 0 H THR A 20 -5.883 1.152 -4.512 1.00 0.00 H new ATOM 0 HA THR A 20 -6.304 -1.612 -4.698 1.00 0.00 H new ATOM 0 HB THR A 20 -3.648 -0.358 -4.159 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.449 1.088 -5.647 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.869 -1.847 -5.974 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.642 -2.740 -4.643 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.529 -2.459 -6.159 1.00 0.00 H new ATOM 280 N THR A 21 -5.086 -2.741 -2.688 1.00 0.00 N ATOM 281 CA THR A 21 -4.816 -3.391 -1.411 1.00 0.00 C ATOM 282 C THR A 21 -3.319 -3.615 -1.220 1.00 0.00 C ATOM 283 O THR A 21 -2.575 -3.760 -2.190 1.00 0.00 O ATOM 284 CB THR A 21 -5.557 -4.727 -1.328 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.608 -5.352 -2.598 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.978 -4.592 -0.825 1.00 0.00 C ATOM 0 H THR A 21 -4.994 -3.351 -3.500 1.00 0.00 H new ATOM 0 HA THR A 21 -5.172 -2.736 -0.616 1.00 0.00 H new ATOM 0 HB THR A 21 -4.992 -5.327 -0.615 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.084 -6.205 -2.524 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.447 -5.576 -0.790 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.970 -4.158 0.175 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.542 -3.945 -1.497 1.00 0.00 H new ATOM 294 N CYS A 22 -2.885 -3.640 0.036 1.00 0.00 N ATOM 295 CA CYS A 22 -1.477 -3.846 0.354 1.00 0.00 C ATOM 296 C CYS A 22 -1.169 -5.330 0.528 1.00 0.00 C ATOM 297 O CYS A 22 -0.564 -5.955 -0.343 1.00 0.00 O ATOM 298 CB CYS A 22 -1.103 -3.083 1.626 1.00 0.00 C ATOM 299 SG CYS A 22 -0.737 -1.319 1.355 1.00 0.00 S ATOM 0 H CYS A 22 -3.488 -3.520 0.850 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.884 -3.466 -0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.921 -3.168 2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.233 -3.558 2.079 1.00 0.00 H new ATOM 304 N TRP A 23 -1.591 -5.888 1.658 1.00 0.00 N ATOM 305 CA TRP A 23 -1.360 -7.299 1.946 1.00 0.00 C ATOM 306 C TRP A 23 -2.629 -8.115 1.718 1.00 0.00 C ATOM 307 O TRP A 23 -3.740 -7.610 1.873 1.00 0.00 O ATOM 308 CB TRP A 23 -0.880 -7.474 3.388 1.00 0.00 C ATOM 309 CG TRP A 23 -0.338 -8.842 3.672 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.387 -9.628 2.823 1.00 0.00 C ATOM 311 CD2 TRP A 23 -0.479 -9.586 4.887 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.706 -10.815 3.437 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.186 -10.813 4.705 1.00 0.00 C ATOM 314 CE3 TRP A 23 -1.102 -9.332 6.113 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.245 -11.783 5.702 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -1.043 -10.297 7.102 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.374 -11.509 6.891 1.00 0.00 C ATOM 0 H TRP A 23 -2.094 -5.385 2.389 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.589 -7.662 1.267 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.108 -6.734 3.599 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.709 -7.271 4.066 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.668 -9.356 1.816 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.243 -11.574 3.017 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.620 -8.400 6.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.761 -12.718 5.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.521 -10.113 8.053 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.346 -12.243 7.683 1.00 0.00 H new ATOM 328 N ARG A 24 -2.454 -9.379 1.347 1.00 0.00 N ATOM 329 CA ARG A 24 -3.584 -10.265 1.097 1.00 0.00 C ATOM 330 C ARG A 24 -3.186 -11.725 1.293 1.00 0.00 C ATOM 331 O ARG A 24 -2.837 -12.417 0.336 1.00 0.00 O ATOM 332 CB ARG A 24 -4.119 -10.056 -0.321 1.00 0.00 C ATOM 333 CG ARG A 24 -5.369 -10.865 -0.625 1.00 0.00 C ATOM 334 CD ARG A 24 -5.439 -11.252 -2.093 1.00 0.00 C ATOM 335 NE ARG A 24 -6.230 -12.462 -2.304 1.00 0.00 N ATOM 336 CZ ARG A 24 -5.831 -13.680 -1.945 1.00 0.00 C ATOM 337 NH1 ARG A 24 -4.653 -13.854 -1.358 1.00 0.00 N ATOM 338 NH2 ARG A 24 -6.611 -14.728 -2.173 1.00 0.00 N ATOM 0 H ARG A 24 -1.540 -9.812 1.213 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.369 -10.022 1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.337 -8.998 -0.466 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.341 -10.322 -1.037 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.380 -11.765 -0.010 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.253 -10.285 -0.358 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.873 -10.431 -2.664 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.430 -11.407 -2.475 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.141 -12.368 -2.753 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.049 -13.052 -1.180 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.352 -14.790 -1.085 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.517 -14.601 -2.624 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.305 -15.661 -1.898 1.00 0.00 H new ATOM 352 N THR A 25 -3.241 -12.186 2.538 1.00 0.00 N ATOM 353 CA THR A 25 -2.886 -13.564 2.858 1.00 0.00 C ATOM 354 C THR A 25 -4.131 -14.436 2.962 1.00 0.00 C ATOM 355 O THR A 25 -4.130 -15.592 2.536 1.00 0.00 O ATOM 356 CB THR A 25 -2.100 -13.618 4.170 1.00 0.00 C ATOM 357 OG1 THR A 25 -1.889 -14.960 4.572 1.00 0.00 O ATOM 358 CG2 THR A 25 -2.788 -12.899 5.310 1.00 0.00 C ATOM 0 H THR A 25 -3.528 -11.626 3.341 1.00 0.00 H new ATOM 0 HA THR A 25 -2.262 -13.949 2.052 1.00 0.00 H new ATOM 0 HB THR A 25 -1.156 -13.115 3.963 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.384 -14.974 5.412 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.178 -12.976 6.210 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.921 -11.849 5.050 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.762 -13.354 5.492 1.00 0.00 H new ATOM 366 N SER A 26 -5.192 -13.875 3.529 1.00 0.00 N ATOM 367 CA SER A 26 -6.449 -14.599 3.690 1.00 0.00 C ATOM 368 C SER A 26 -7.503 -13.718 4.350 1.00 0.00 C ATOM 369 O SER A 26 -8.677 -13.753 3.981 1.00 0.00 O ATOM 370 CB SER A 26 -6.232 -15.864 4.522 1.00 0.00 C ATOM 371 OG SER A 26 -7.468 -16.423 4.933 1.00 0.00 O ATOM 0 H SER A 26 -5.208 -12.920 3.886 1.00 0.00 H new ATOM 0 HA SER A 26 -6.805 -14.881 2.699 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.675 -16.596 3.938 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.627 -15.628 5.397 1.00 0.00 H new ATOM 0 HG SER A 26 -7.302 -17.231 5.462 1.00 0.00 H new ATOM 377 N VAL A 27 -7.075 -12.929 5.329 1.00 0.00 N ATOM 378 CA VAL A 27 -7.980 -12.037 6.044 1.00 0.00 C ATOM 379 C VAL A 27 -7.522 -10.586 5.936 1.00 0.00 C ATOM 380 O VAL A 27 -8.337 -9.677 5.772 1.00 0.00 O ATOM 381 CB VAL A 27 -8.092 -12.425 7.532 1.00 0.00 C ATOM 382 CG1 VAL A 27 -6.743 -12.298 8.224 1.00 0.00 C ATOM 383 CG2 VAL A 27 -9.143 -11.575 8.231 1.00 0.00 C ATOM 0 H VAL A 27 -6.106 -12.889 5.646 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.960 -12.138 5.577 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.405 -13.467 7.591 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.845 -12.576 9.273 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.023 -12.959 7.741 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.394 -11.268 8.154 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.206 -11.865 9.280 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.866 -10.523 8.161 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.111 -11.728 7.753 1.00 0.00 H new ATOM 387 N SER A 28 -6.215 -10.377 6.029 1.00 0.00 N ATOM 388 CA SER A 28 -5.645 -9.037 5.943 1.00 0.00 C ATOM 389 C SER A 28 -5.554 -8.577 4.491 1.00 0.00 C ATOM 390 O SER A 28 -4.638 -8.961 3.765 1.00 0.00 O ATOM 391 CB SER A 28 -4.259 -9.007 6.587 1.00 0.00 C ATOM 392 OG SER A 28 -4.305 -9.485 7.921 1.00 0.00 O ATOM 0 H SER A 28 -5.528 -11.119 6.164 1.00 0.00 H new ATOM 0 HA SER A 28 -6.303 -8.354 6.481 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.570 -9.617 6.003 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.871 -7.988 6.576 1.00 0.00 H new ATOM 0 HG SER A 28 -3.492 -9.998 8.113 1.00 0.00 H new ATOM 398 N SER A 29 -6.510 -7.753 4.076 1.00 0.00 N ATOM 399 CA SER A 29 -6.537 -7.240 2.711 1.00 0.00 C ATOM 400 C SER A 29 -5.922 -5.847 2.641 1.00 0.00 C ATOM 401 O SER A 29 -5.283 -5.488 1.652 1.00 0.00 O ATOM 402 CB SER A 29 -7.974 -7.203 2.186 1.00 0.00 C ATOM 403 OG SER A 29 -8.814 -6.460 3.052 1.00 0.00 O ATOM 0 H SER A 29 -7.276 -7.426 4.665 1.00 0.00 H new ATOM 0 HA SER A 29 -5.946 -7.910 2.086 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.989 -6.760 1.190 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.355 -8.220 2.088 1.00 0.00 H new ATOM 0 HG SER A 29 -9.251 -5.742 2.548 1.00 0.00 H new ATOM 409 N HIS A 30 -6.119 -5.065 3.697 1.00 0.00 N ATOM 410 CA HIS A 30 -5.584 -3.710 3.757 1.00 0.00 C ATOM 411 C HIS A 30 -6.123 -2.860 2.610 1.00 0.00 C ATOM 412 O HIS A 30 -6.628 -3.387 1.619 1.00 0.00 O ATOM 413 CB HIS A 30 -4.055 -3.741 3.708 1.00 0.00 C ATOM 414 CG HIS A 30 -3.417 -3.907 5.053 1.00 0.00 C ATOM 415 ND1 HIS A 30 -2.309 -3.191 5.454 1.00 0.00 N ATOM 416 CD2 HIS A 30 -3.738 -4.713 6.092 1.00 0.00 C ATOM 417 CE1 HIS A 30 -1.975 -3.551 6.681 1.00 0.00 C ATOM 418 NE2 HIS A 30 -2.827 -4.472 7.091 1.00 0.00 N ATOM 0 H HIS A 30 -6.646 -5.347 4.524 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.903 -3.262 4.698 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.737 -4.558 3.060 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.695 -2.817 3.256 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.558 -5.415 6.129 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.146 -3.158 7.251 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.811 -4.930 8.002 1.00 0.00 H new ATOM 427 N TYR A 31 -6.013 -1.544 2.754 1.00 0.00 N ATOM 428 CA TYR A 31 -6.489 -0.621 1.730 1.00 0.00 C ATOM 429 C TYR A 31 -5.669 0.665 1.732 1.00 0.00 C ATOM 430 O TYR A 31 -5.853 1.529 2.589 1.00 0.00 O ATOM 431 CB TYR A 31 -7.967 -0.297 1.954 1.00 0.00 C ATOM 432 CG TYR A 31 -8.879 -1.495 1.815 1.00 0.00 C ATOM 433 CD1 TYR A 31 -9.701 -1.891 2.863 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.916 -2.231 0.638 1.00 0.00 C ATOM 435 CE1 TYR A 31 -10.535 -2.986 2.740 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.748 -3.327 0.507 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.555 -3.700 1.561 1.00 0.00 C ATOM 438 OH TYR A 31 -11.384 -4.791 1.435 1.00 0.00 O ATOM 0 H TYR A 31 -5.599 -1.092 3.569 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.372 -1.103 0.759 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.090 0.129 2.950 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.275 0.468 1.241 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -9.688 -1.334 3.788 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.284 -1.942 -0.189 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -11.168 -3.281 3.564 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.766 -3.888 -0.416 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.278 -5.181 0.542 1.00 0.00 H new ATOM 448 N CYS A 32 -4.764 0.785 0.766 1.00 0.00 N ATOM 449 CA CYS A 32 -3.915 1.965 0.656 1.00 0.00 C ATOM 450 C CYS A 32 -4.755 3.220 0.436 1.00 0.00 C ATOM 451 O CYS A 32 -5.966 3.139 0.230 1.00 0.00 O ATOM 452 CB CYS A 32 -2.915 1.795 -0.490 1.00 0.00 C ATOM 453 SG CYS A 32 -1.180 2.082 -0.011 1.00 0.00 S ATOM 0 H CYS A 32 -4.600 0.079 0.048 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.367 2.077 1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.008 0.786 -0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.178 2.484 -1.293 1.00 0.00 H new ATOM 458 N THR A 33 -4.104 4.378 0.481 1.00 0.00 N ATOM 459 CA THR A 33 -4.792 5.649 0.286 1.00 0.00 C ATOM 460 C THR A 33 -4.408 6.276 -1.050 1.00 0.00 C ATOM 461 O THR A 33 -5.208 6.975 -1.672 1.00 0.00 O ATOM 462 CB THR A 33 -4.461 6.611 1.428 1.00 0.00 C ATOM 463 OG1 THR A 33 -5.090 7.864 1.226 1.00 0.00 O ATOM 464 CG2 THR A 33 -2.978 6.863 1.588 1.00 0.00 C ATOM 0 H THR A 33 -3.102 4.462 0.651 1.00 0.00 H new ATOM 0 HA THR A 33 -5.865 5.457 0.281 1.00 0.00 H new ATOM 0 HB THR A 33 -4.830 6.124 2.331 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.868 8.465 1.967 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.813 7.554 2.415 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.469 5.921 1.795 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.581 7.296 0.670 1.00 0.00 H new ATOM 472 N GLY A 34 -3.178 6.022 -1.486 1.00 0.00 N ATOM 473 CA GLY A 34 -2.710 6.570 -2.745 1.00 0.00 C ATOM 474 C GLY A 34 -1.873 7.821 -2.560 1.00 0.00 C ATOM 475 O GLY A 34 -1.809 8.670 -3.448 1.00 0.00 O ATOM 0 H GLY A 34 -2.498 5.447 -0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.121 5.817 -3.268 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.567 6.801 -3.378 1.00 0.00 H new ATOM 479 N ARG A 35 -1.231 7.935 -1.401 1.00 0.00 N ATOM 480 CA ARG A 35 -0.394 9.091 -1.102 1.00 0.00 C ATOM 481 C ARG A 35 1.076 8.693 -1.018 1.00 0.00 C ATOM 482 O ARG A 35 1.961 9.462 -1.392 1.00 0.00 O ATOM 483 CB ARG A 35 -0.835 9.739 0.212 1.00 0.00 C ATOM 484 CG ARG A 35 -0.577 11.236 0.269 1.00 0.00 C ATOM 485 CD ARG A 35 0.910 11.543 0.350 1.00 0.00 C ATOM 486 NE ARG A 35 1.165 12.873 0.896 1.00 0.00 N ATOM 487 CZ ARG A 35 2.382 13.388 1.055 1.00 0.00 C ATOM 488 NH1 ARG A 35 3.457 12.689 0.711 1.00 0.00 N ATOM 489 NH2 ARG A 35 2.526 14.606 1.559 1.00 0.00 N ATOM 0 H ARG A 35 -1.275 7.241 -0.655 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.510 9.811 -1.912 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.900 9.556 0.358 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.313 9.257 1.038 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.000 11.713 -0.615 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.085 11.661 1.135 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.401 10.795 0.973 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.350 11.469 -0.644 1.00 0.00 H new ATOM 0 HE ARG A 35 0.364 13.441 1.172 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.353 11.752 0.322 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.387 13.089 0.835 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.704 15.148 1.825 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.459 15.001 1.681 1.00 0.00 H new ATOM 503 N SER A 36 1.328 7.485 -0.524 1.00 0.00 N ATOM 504 CA SER A 36 2.691 6.983 -0.390 1.00 0.00 C ATOM 505 C SER A 36 2.706 5.459 -0.334 1.00 0.00 C ATOM 506 O SER A 36 1.656 4.820 -0.257 1.00 0.00 O ATOM 507 CB SER A 36 3.347 7.558 0.866 1.00 0.00 C ATOM 508 OG SER A 36 4.738 7.751 0.672 1.00 0.00 O ATOM 0 H SER A 36 0.607 6.836 -0.210 1.00 0.00 H new ATOM 0 HA SER A 36 3.257 7.302 -1.265 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.877 8.507 1.123 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.184 6.884 1.707 1.00 0.00 H new ATOM 0 HG SER A 36 5.134 8.121 1.489 1.00 0.00 H new ATOM 514 N CYS A 37 3.902 4.882 -0.373 1.00 0.00 N ATOM 515 CA CYS A 37 4.054 3.433 -0.327 1.00 0.00 C ATOM 516 C CYS A 37 3.749 2.897 1.068 1.00 0.00 C ATOM 517 O CYS A 37 3.290 1.764 1.222 1.00 0.00 O ATOM 518 CB CYS A 37 5.472 3.034 -0.740 1.00 0.00 C ATOM 519 SG CYS A 37 5.867 3.394 -2.482 1.00 0.00 S ATOM 0 H CYS A 37 4.781 5.396 -0.436 1.00 0.00 H new ATOM 0 HA CYS A 37 3.342 2.997 -1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.185 3.555 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.605 1.967 -0.561 1.00 0.00 H new ATOM 524 N GLU A 38 4.005 3.717 2.082 1.00 0.00 N ATOM 525 CA GLU A 38 3.757 3.324 3.465 1.00 0.00 C ATOM 526 C GLU A 38 2.287 2.979 3.677 1.00 0.00 C ATOM 527 O GLU A 38 1.441 3.866 3.792 1.00 0.00 O ATOM 528 CB GLU A 38 4.172 4.446 4.418 1.00 0.00 C ATOM 529 CG GLU A 38 5.627 4.369 4.851 1.00 0.00 C ATOM 530 CD GLU A 38 6.145 5.687 5.393 1.00 0.00 C ATOM 531 OE1 GLU A 38 7.255 6.098 4.994 1.00 0.00 O ATOM 532 OE2 GLU A 38 5.440 6.308 6.215 1.00 0.00 O ATOM 0 H GLU A 38 4.384 4.658 1.972 1.00 0.00 H new ATOM 0 HA GLU A 38 4.354 2.437 3.677 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.996 5.406 3.934 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.536 4.414 5.303 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.735 3.599 5.615 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.239 4.064 4.002 1.00 0.00 H new ATOM 539 N CYS A 39 1.989 1.684 3.727 1.00 0.00 N ATOM 540 CA CYS A 39 0.620 1.222 3.925 1.00 0.00 C ATOM 541 C CYS A 39 0.055 1.740 5.246 1.00 0.00 C ATOM 542 O CYS A 39 0.792 1.932 6.213 1.00 0.00 O ATOM 543 CB CYS A 39 0.568 -0.307 3.900 1.00 0.00 C ATOM 544 SG CYS A 39 1.038 -1.041 2.300 1.00 0.00 S ATOM 0 H CYS A 39 2.677 0.937 3.633 1.00 0.00 H new ATOM 0 HA CYS A 39 0.010 1.614 3.111 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.230 -0.695 4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.442 -0.630 4.153 1.00 0.00 H new ATOM 549 N PRO A 40 -1.268 1.974 5.303 1.00 0.00 N ATOM 550 CA PRO A 40 -1.929 2.473 6.513 1.00 0.00 C ATOM 551 C PRO A 40 -1.608 1.625 7.739 1.00 0.00 C ATOM 552 O PRO A 40 -0.907 0.618 7.644 1.00 0.00 O ATOM 553 CB PRO A 40 -3.418 2.376 6.172 1.00 0.00 C ATOM 554 CG PRO A 40 -3.472 2.444 4.685 1.00 0.00 C ATOM 555 CD PRO A 40 -2.220 1.772 4.195 1.00 0.00 C ATOM 0 HA PRO A 40 -1.602 3.481 6.769 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.849 1.445 6.541 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.982 3.191 6.626 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.360 1.941 4.303 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.520 3.478 4.343 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.384 0.713 3.994 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.860 2.220 3.269 1.00 0.00 H new ATOM 563 N SER A 41 -2.127 2.039 8.891 1.00 0.00 N ATOM 564 CA SER A 41 -1.896 1.317 10.137 1.00 0.00 C ATOM 565 C SER A 41 -3.217 0.949 10.805 1.00 0.00 C ATOM 566 O SER A 41 -3.306 0.879 12.030 1.00 0.00 O ATOM 567 CB SER A 41 -1.048 2.161 11.090 1.00 0.00 C ATOM 568 OG SER A 41 -1.492 3.506 11.113 1.00 0.00 O ATOM 0 H SER A 41 -2.710 2.870 8.987 1.00 0.00 H new ATOM 0 HA SER A 41 -1.360 0.398 9.901 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.098 1.741 12.095 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.003 2.125 10.781 1.00 0.00 H new ATOM 0 HG SER A 41 -0.935 4.024 11.731 1.00 0.00 H new ATOM 574 N TYR A 42 -4.241 0.713 9.990 1.00 0.00 N ATOM 575 CA TYR A 42 -5.557 0.352 10.502 1.00 0.00 C ATOM 576 C TYR A 42 -6.482 -0.082 9.367 1.00 0.00 C ATOM 577 O TYR A 42 -7.220 0.731 8.811 1.00 0.00 O ATOM 578 CB TYR A 42 -6.175 1.531 11.257 1.00 0.00 C ATOM 579 CG TYR A 42 -5.880 1.523 12.740 1.00 0.00 C ATOM 580 CD1 TYR A 42 -5.166 2.558 13.331 1.00 0.00 C ATOM 581 CD2 TYR A 42 -6.314 0.480 13.548 1.00 0.00 C ATOM 582 CE1 TYR A 42 -4.894 2.554 14.686 1.00 0.00 C ATOM 583 CE2 TYR A 42 -6.046 0.469 14.904 1.00 0.00 C ATOM 584 CZ TYR A 42 -5.336 1.507 15.467 1.00 0.00 C ATOM 585 OH TYR A 42 -5.067 1.500 16.817 1.00 0.00 O ATOM 0 H TYR A 42 -4.184 0.765 8.973 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.435 -0.486 11.188 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.805 2.461 10.827 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -7.255 1.520 11.110 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -4.818 3.379 12.722 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -6.870 -0.336 13.110 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.338 3.366 15.131 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -6.391 -0.349 15.519 1.00 0.00 H new ATOM 0 HH TYR A 42 -5.449 0.693 17.222 1.00 0.00 H new ATOM 595 N PRO A 43 -6.454 -1.377 9.008 1.00 0.00 N ATOM 596 CA PRO A 43 -7.294 -1.917 7.934 1.00 0.00 C ATOM 597 C PRO A 43 -8.766 -1.562 8.114 1.00 0.00 C ATOM 598 O PRO A 43 -9.518 -1.475 7.144 1.00 0.00 O ATOM 599 CB PRO A 43 -7.091 -3.429 8.048 1.00 0.00 C ATOM 600 CG PRO A 43 -5.755 -3.585 8.687 1.00 0.00 C ATOM 601 CD PRO A 43 -5.604 -2.416 9.620 1.00 0.00 C ATOM 0 HA PRO A 43 -7.021 -1.509 6.961 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.874 -3.889 8.651 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.120 -3.907 7.069 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.689 -4.528 9.229 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.963 -3.592 7.938 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.934 -2.662 10.629 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.566 -2.093 9.694 1.00 0.00 H new ATOM 609 N GLY A 44 -9.171 -1.357 9.363 1.00 0.00 N ATOM 610 CA GLY A 44 -10.551 -1.014 9.649 1.00 0.00 C ATOM 611 C GLY A 44 -11.515 -2.122 9.273 1.00 0.00 C ATOM 612 O GLY A 44 -11.386 -2.732 8.211 1.00 0.00 O ATOM 0 H GLY A 44 -8.567 -1.422 10.183 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.654 -0.792 10.711 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.816 -0.107 9.107 1.00 0.00 H new ATOM 616 N ASN A 45 -12.482 -2.384 10.145 1.00 0.00 N ATOM 617 CA ASN A 45 -13.472 -3.427 9.900 1.00 0.00 C ATOM 618 C ASN A 45 -14.825 -2.821 9.543 1.00 0.00 C ATOM 619 O ASN A 45 -15.401 -3.133 8.501 1.00 0.00 O ATOM 620 CB ASN A 45 -13.611 -4.327 11.129 1.00 0.00 C ATOM 621 CG ASN A 45 -12.557 -5.415 11.172 1.00 0.00 C ATOM 622 OD1 ASN A 45 -11.708 -5.439 12.062 1.00 0.00 O ATOM 623 ND2 ASN A 45 -12.607 -6.325 10.206 1.00 0.00 N ATOM 0 H ASN A 45 -12.602 -1.888 11.028 1.00 0.00 H new ATOM 0 HA ASN A 45 -13.129 -4.026 9.057 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -13.538 -3.719 12.031 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -14.601 -4.784 11.131 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.924 -7.082 10.183 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -13.329 -6.267 9.487 1.00 0.00 H new ATOM 630 N GLY A 46 -15.326 -1.952 10.414 1.00 0.00 N ATOM 631 CA GLY A 46 -16.608 -1.315 10.173 1.00 0.00 C ATOM 632 C GLY A 46 -16.622 0.140 10.597 1.00 0.00 C ATOM 633 O GLY A 46 -17.205 0.967 9.865 1.00 0.00 O ATOM 634 OXT GLY A 46 -16.050 0.453 11.662 1.00 0.00 O ATOM 0 H GLY A 46 -14.868 -1.677 11.283 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -16.850 -1.383 9.112 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -17.386 -1.855 10.713 1.00 0.00 H new TER 638 GLY A 46