USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 461 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 12 TYR OH : rot -130:sc= -3.49! USER MOD Set 1.2: A 35 ASN : amide:sc= -2.35! C(o=-5.8!,f=-9!) USER MOD Single : A 1 GLY N :NH3+ -169:sc= -0.0387 (180deg=-0.145) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HE2:sc= -0.168 K(o=-0.17,f=-1.1) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.136 USER MOD Single : A 8 SER OG : rot 28:sc= 0.519 USER MOD Single : A 13 GLN : amide:sc= -3.74 K(o=-3.7,f=-6.1!) USER MOD Single : A 16 GLN : amide:sc= -1.58 K(o=-1.6,f=-5.3!) USER MOD Single : A 30 SER OG : rot 35:sc= 0.212 USER MOD Single : A 37 HIS : no HD1:sc= -1.86 K(o=-1.9,f=-3.3!) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.403 USER MOD Single : A 53 TYR OH : rot 180:sc= -1.81! USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot -120:sc= -3.21 USER MOD Single : A 65 TYR OH : rot 180:sc= -1.45 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.242 -9.204 -6.029 1.00 0.00 N ATOM 2 CA GLY A 1 -14.097 -9.350 -6.970 1.00 0.00 C ATOM 3 C GLY A 1 -13.357 -8.046 -7.190 1.00 0.00 C ATOM 4 O GLY A 1 -12.153 -8.044 -7.448 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.598 -10.145 -5.767 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.927 -8.702 -5.174 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.002 -8.662 -6.488 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.404 -10.096 -6.581 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.462 -9.723 -7.927 1.00 0.00 H new ATOM 10 N SER A 2 -14.077 -6.934 -7.087 1.00 0.00 N ATOM 11 CA SER A 2 -13.480 -5.617 -7.277 1.00 0.00 C ATOM 12 C SER A 2 -12.895 -5.092 -5.970 1.00 0.00 C ATOM 13 O SER A 2 -11.716 -4.746 -5.901 1.00 0.00 O ATOM 14 CB SER A 2 -14.523 -4.635 -7.813 1.00 0.00 C ATOM 15 OG SER A 2 -13.913 -3.433 -8.253 1.00 0.00 O ATOM 0 H SER A 2 -15.074 -6.918 -6.873 1.00 0.00 H new ATOM 0 HA SER A 2 -12.673 -5.712 -8.003 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.068 -5.093 -8.638 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.252 -4.413 -7.034 1.00 0.00 H new ATOM 0 HG SER A 2 -14.600 -2.823 -8.593 1.00 0.00 H new ATOM 21 N HIS A 3 -13.727 -5.036 -4.935 1.00 0.00 N ATOM 22 CA HIS A 3 -13.291 -4.554 -3.629 1.00 0.00 C ATOM 23 C HIS A 3 -12.902 -5.717 -2.722 1.00 0.00 C ATOM 24 O HIS A 3 -13.233 -5.732 -1.536 1.00 0.00 O ATOM 25 CB HIS A 3 -14.396 -3.725 -2.973 1.00 0.00 C ATOM 26 CG HIS A 3 -13.894 -2.788 -1.919 1.00 0.00 C ATOM 27 ND1 HIS A 3 -13.732 -3.155 -0.599 1.00 0.00 N ATOM 28 CD2 HIS A 3 -13.513 -1.490 -1.995 1.00 0.00 C ATOM 29 CE1 HIS A 3 -13.275 -2.124 0.090 1.00 0.00 C ATOM 30 NE2 HIS A 3 -13.134 -1.103 -0.733 1.00 0.00 N ATOM 0 H HIS A 3 -14.706 -5.318 -4.975 1.00 0.00 H new ATOM 0 HA HIS A 3 -12.414 -3.924 -3.776 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -14.913 -3.151 -3.742 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -15.130 -4.398 -2.530 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -13.934 -4.078 -0.215 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -13.508 -0.875 -2.882 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -13.054 -2.118 1.147 1.00 0.00 H new ATOM 39 N THR A 4 -12.198 -6.691 -3.288 1.00 0.00 N ATOM 40 CA THR A 4 -11.762 -7.861 -2.534 1.00 0.00 C ATOM 41 C THR A 4 -10.880 -7.458 -1.353 1.00 0.00 C ATOM 42 O THR A 4 -11.228 -7.714 -0.200 1.00 0.00 O ATOM 43 CB THR A 4 -11.006 -8.833 -3.445 1.00 0.00 C ATOM 44 OG1 THR A 4 -11.140 -8.458 -4.805 1.00 0.00 O ATOM 45 CG2 THR A 4 -11.484 -10.264 -3.316 1.00 0.00 C ATOM 0 H THR A 4 -11.917 -6.694 -4.268 1.00 0.00 H new ATOM 0 HA THR A 4 -12.651 -8.357 -2.144 1.00 0.00 H new ATOM 0 HB THR A 4 -9.966 -8.780 -3.123 1.00 0.00 H new ATOM 0 HG1 THR A 4 -10.648 -9.091 -5.369 1.00 0.00 H new ATOM 0 HG21 THR A 4 -10.909 -10.902 -3.987 1.00 0.00 H new ATOM 0 HG22 THR A 4 -11.348 -10.602 -2.289 1.00 0.00 H new ATOM 0 HG23 THR A 4 -12.540 -10.320 -3.579 1.00 0.00 H new ATOM 53 N PRO A 5 -9.724 -6.816 -1.623 1.00 0.00 N ATOM 54 CA PRO A 5 -8.785 -6.371 -0.588 1.00 0.00 C ATOM 55 C PRO A 5 -9.490 -5.808 0.640 1.00 0.00 C ATOM 56 O PRO A 5 -10.609 -5.306 0.542 1.00 0.00 O ATOM 57 CB PRO A 5 -7.964 -5.274 -1.290 1.00 0.00 C ATOM 58 CG PRO A 5 -8.508 -5.172 -2.683 1.00 0.00 C ATOM 59 CD PRO A 5 -9.231 -6.459 -2.954 1.00 0.00 C ATOM 0 HA PRO A 5 -8.181 -7.196 -0.211 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.056 -4.323 -0.765 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.904 -5.529 -1.304 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.183 -4.321 -2.774 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.704 -5.020 -3.403 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.044 -6.328 -3.669 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.568 -7.222 -3.362 1.00 0.00 H new ATOM 67 N ASP A 6 -8.830 -5.878 1.798 1.00 0.00 N ATOM 68 CA ASP A 6 -9.429 -5.347 3.018 1.00 0.00 C ATOM 69 C ASP A 6 -9.624 -3.861 2.873 1.00 0.00 C ATOM 70 O ASP A 6 -10.642 -3.286 3.259 1.00 0.00 O ATOM 71 CB ASP A 6 -8.574 -5.586 4.266 1.00 0.00 C ATOM 72 CG ASP A 6 -7.852 -6.905 4.236 1.00 0.00 C ATOM 73 OD1 ASP A 6 -8.520 -7.944 4.422 1.00 0.00 O ATOM 74 OD2 ASP A 6 -6.621 -6.907 4.028 1.00 0.00 O ATOM 0 H ASP A 6 -7.903 -6.287 1.914 1.00 0.00 H new ATOM 0 HA ASP A 6 -10.374 -5.873 3.150 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -7.846 -4.781 4.361 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.211 -5.546 5.150 1.00 0.00 H new ATOM 79 N GLU A 7 -8.590 -3.271 2.326 1.00 0.00 N ATOM 80 CA GLU A 7 -8.522 -1.806 2.101 1.00 0.00 C ATOM 81 C GLU A 7 -7.075 -1.359 1.875 1.00 0.00 C ATOM 82 O GLU A 7 -6.165 -2.187 1.827 1.00 0.00 O ATOM 83 CB GLU A 7 -9.097 -1.059 3.311 1.00 0.00 C ATOM 84 CG GLU A 7 -8.656 -1.635 4.647 1.00 0.00 C ATOM 85 CD GLU A 7 -8.029 -0.594 5.555 1.00 0.00 C ATOM 86 OE1 GLU A 7 -8.351 0.602 5.397 1.00 0.00 O ATOM 87 OE2 GLU A 7 -7.216 -0.975 6.423 1.00 0.00 O ATOM 0 H GLU A 7 -7.759 -3.774 2.016 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.109 -1.573 1.213 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.796 -0.013 3.258 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.185 -1.080 3.257 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -9.516 -2.078 5.149 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.940 -2.438 4.473 1.00 0.00 H new ATOM 94 N SER A 8 -6.866 -0.046 1.732 1.00 0.00 N ATOM 95 CA SER A 8 -5.522 0.495 1.508 1.00 0.00 C ATOM 96 C SER A 8 -5.095 1.463 2.621 1.00 0.00 C ATOM 97 O SER A 8 -5.929 2.038 3.325 1.00 0.00 O ATOM 98 CB SER A 8 -5.468 1.215 0.158 1.00 0.00 C ATOM 99 OG SER A 8 -4.129 1.406 -0.267 1.00 0.00 O ATOM 0 H SER A 8 -7.604 0.657 1.767 1.00 0.00 H new ATOM 0 HA SER A 8 -4.828 -0.346 1.513 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.010 0.635 -0.589 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.969 2.180 0.237 1.00 0.00 H new ATOM 0 HG SER A 8 -3.562 0.701 0.110 1.00 0.00 H new ATOM 105 N PHE A 9 -3.780 1.647 2.750 1.00 0.00 N ATOM 106 CA PHE A 9 -3.205 2.551 3.739 1.00 0.00 C ATOM 107 C PHE A 9 -2.014 3.272 3.127 1.00 0.00 C ATOM 108 O PHE A 9 -1.104 2.640 2.581 1.00 0.00 O ATOM 109 CB PHE A 9 -2.771 1.793 5.001 1.00 0.00 C ATOM 110 CG PHE A 9 -2.204 0.427 4.736 1.00 0.00 C ATOM 111 CD1 PHE A 9 -3.042 -0.662 4.558 1.00 0.00 C ATOM 112 CD2 PHE A 9 -0.834 0.232 4.676 1.00 0.00 C ATOM 113 CE1 PHE A 9 -2.523 -1.922 4.325 1.00 0.00 C ATOM 114 CE2 PHE A 9 -0.309 -1.024 4.441 1.00 0.00 C ATOM 115 CZ PHE A 9 -1.155 -2.103 4.266 1.00 0.00 C ATOM 0 H PHE A 9 -3.087 1.173 2.171 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.965 3.275 4.032 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.025 2.387 5.529 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.630 1.695 5.665 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.112 -0.525 4.602 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.169 1.071 4.815 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.186 -2.763 4.189 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.761 -1.163 4.394 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.747 -3.086 4.083 1.00 0.00 H new ATOM 125 N LEU A 10 -2.029 4.596 3.204 1.00 0.00 N ATOM 126 CA LEU A 10 -0.946 5.399 2.643 1.00 0.00 C ATOM 127 C LEU A 10 0.100 5.703 3.710 1.00 0.00 C ATOM 128 O LEU A 10 -0.230 6.157 4.805 1.00 0.00 O ATOM 129 CB LEU A 10 -1.504 6.686 2.038 1.00 0.00 C ATOM 130 CG LEU A 10 -1.139 6.900 0.567 1.00 0.00 C ATOM 131 CD1 LEU A 10 -2.323 7.467 -0.202 1.00 0.00 C ATOM 132 CD2 LEU A 10 0.068 7.818 0.447 1.00 0.00 C ATOM 0 H LEU A 10 -2.773 5.136 3.646 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.460 4.831 1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.590 6.678 2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.140 7.534 2.618 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.881 5.934 0.132 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.043 7.612 -1.245 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.161 6.772 -0.144 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.614 8.424 0.232 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.314 7.960 -0.605 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.162 8.783 0.899 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.918 7.370 0.961 1.00 0.00 H new ATOM 144 N CYS A 11 1.362 5.422 3.391 1.00 0.00 N ATOM 145 CA CYS A 11 2.460 5.636 4.337 1.00 0.00 C ATOM 146 C CYS A 11 3.376 6.770 3.900 1.00 0.00 C ATOM 147 O CYS A 11 3.670 6.928 2.713 1.00 0.00 O ATOM 148 CB CYS A 11 3.295 4.361 4.488 1.00 0.00 C ATOM 149 SG CYS A 11 2.661 3.162 5.711 1.00 0.00 S ATOM 0 H CYS A 11 1.651 5.047 2.488 1.00 0.00 H new ATOM 0 HA CYS A 11 2.005 5.903 5.291 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.357 3.869 3.518 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.310 4.641 4.769 1.00 0.00 H new ATOM 154 N TYR A 12 3.853 7.532 4.880 1.00 0.00 N ATOM 155 CA TYR A 12 4.772 8.634 4.614 1.00 0.00 C ATOM 156 C TYR A 12 6.108 8.383 5.303 1.00 0.00 C ATOM 157 O TYR A 12 6.158 8.120 6.507 1.00 0.00 O ATOM 158 CB TYR A 12 4.208 9.981 5.090 1.00 0.00 C ATOM 159 CG TYR A 12 2.745 9.967 5.473 1.00 0.00 C ATOM 160 CD1 TYR A 12 1.751 10.003 4.505 1.00 0.00 C ATOM 161 CD2 TYR A 12 2.362 9.939 6.808 1.00 0.00 C ATOM 162 CE1 TYR A 12 0.415 10.009 4.856 1.00 0.00 C ATOM 163 CE2 TYR A 12 1.029 9.949 7.167 1.00 0.00 C ATOM 164 CZ TYR A 12 0.060 9.983 6.188 1.00 0.00 C ATOM 165 OH TYR A 12 -1.267 10.000 6.542 1.00 0.00 O ATOM 0 H TYR A 12 3.619 7.407 5.865 1.00 0.00 H new ATOM 0 HA TYR A 12 4.910 8.683 3.534 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.789 10.317 5.949 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.353 10.717 4.300 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.026 10.027 3.461 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.119 9.909 7.577 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.347 10.034 4.091 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.747 9.930 8.209 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.416 10.694 7.218 1.00 0.00 H new ATOM 175 N GLN A 13 7.186 8.478 4.536 1.00 0.00 N ATOM 176 CA GLN A 13 8.527 8.277 5.070 1.00 0.00 C ATOM 177 C GLN A 13 9.467 9.341 4.516 1.00 0.00 C ATOM 178 O GLN A 13 9.321 9.770 3.370 1.00 0.00 O ATOM 179 CB GLN A 13 9.061 6.873 4.738 1.00 0.00 C ATOM 180 CG GLN A 13 8.301 6.146 3.635 1.00 0.00 C ATOM 181 CD GLN A 13 7.528 4.948 4.151 1.00 0.00 C ATOM 182 OE1 GLN A 13 7.945 4.288 5.102 1.00 0.00 O ATOM 183 NE2 GLN A 13 6.393 4.662 3.525 1.00 0.00 N ATOM 0 H GLN A 13 7.158 8.694 3.539 1.00 0.00 H new ATOM 0 HA GLN A 13 8.477 8.365 6.155 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.107 6.957 4.444 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.032 6.265 5.642 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.611 6.840 3.156 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.004 5.818 2.870 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.085 5.236 2.740 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.829 3.868 3.829 1.00 0.00 H new ATOM 192 N PRO A 14 10.450 9.783 5.319 1.00 0.00 N ATOM 193 CA PRO A 14 11.416 10.809 4.904 1.00 0.00 C ATOM 194 C PRO A 14 12.196 10.435 3.642 1.00 0.00 C ATOM 195 O PRO A 14 13.111 11.154 3.241 1.00 0.00 O ATOM 196 CB PRO A 14 12.368 10.924 6.103 1.00 0.00 C ATOM 197 CG PRO A 14 12.137 9.692 6.910 1.00 0.00 C ATOM 198 CD PRO A 14 10.700 9.323 6.693 1.00 0.00 C ATOM 0 HA PRO A 14 10.910 11.740 4.648 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.406 10.991 5.776 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.159 11.821 6.686 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.799 8.887 6.592 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.339 9.873 7.966 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.538 8.250 6.796 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.043 9.815 7.410 1.00 0.00 H new ATOM 206 N ASP A 15 11.841 9.315 3.016 1.00 0.00 N ATOM 207 CA ASP A 15 12.526 8.876 1.806 1.00 0.00 C ATOM 208 C ASP A 15 11.579 8.856 0.607 1.00 0.00 C ATOM 209 O ASP A 15 11.995 9.136 -0.517 1.00 0.00 O ATOM 210 CB ASP A 15 13.131 7.486 2.017 1.00 0.00 C ATOM 211 CG ASP A 15 14.640 7.482 1.864 1.00 0.00 C ATOM 212 OD1 ASP A 15 15.275 8.497 2.221 1.00 0.00 O ATOM 213 OD2 ASP A 15 15.186 6.466 1.387 1.00 0.00 O ATOM 0 H ASP A 15 11.088 8.700 3.325 1.00 0.00 H new ATOM 0 HA ASP A 15 13.324 9.589 1.596 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.869 7.126 3.012 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.694 6.790 1.301 1.00 0.00 H new ATOM 218 N GLN A 16 10.312 8.513 0.844 1.00 0.00 N ATOM 219 CA GLN A 16 9.326 8.447 -0.246 1.00 0.00 C ATOM 220 C GLN A 16 7.922 8.165 0.288 1.00 0.00 C ATOM 221 O GLN A 16 7.704 8.110 1.497 1.00 0.00 O ATOM 222 CB GLN A 16 9.721 7.340 -1.229 1.00 0.00 C ATOM 223 CG GLN A 16 10.566 7.824 -2.396 1.00 0.00 C ATOM 224 CD GLN A 16 11.921 7.145 -2.459 1.00 0.00 C ATOM 225 OE1 GLN A 16 12.555 6.902 -1.432 1.00 0.00 O ATOM 226 NE2 GLN A 16 12.371 6.833 -3.669 1.00 0.00 N ATOM 0 H GLN A 16 9.944 8.279 1.766 1.00 0.00 H new ATOM 0 HA GLN A 16 9.316 9.414 -0.749 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.271 6.569 -0.690 1.00 0.00 H new ATOM 0 HB3 GLN A 16 8.816 6.873 -1.618 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.030 7.643 -3.327 1.00 0.00 H new ATOM 0 HG3 GLN A 16 10.708 8.902 -2.314 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.812 7.053 -4.493 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.275 6.373 -3.774 1.00 0.00 H new ATOM 235 N VAL A 17 6.978 7.969 -0.631 1.00 0.00 N ATOM 236 CA VAL A 17 5.593 7.665 -0.272 1.00 0.00 C ATOM 237 C VAL A 17 5.232 6.256 -0.735 1.00 0.00 C ATOM 238 O VAL A 17 5.330 5.945 -1.923 1.00 0.00 O ATOM 239 CB VAL A 17 4.607 8.671 -0.899 1.00 0.00 C ATOM 240 CG1 VAL A 17 4.503 9.925 -0.044 1.00 0.00 C ATOM 241 CG2 VAL A 17 5.026 9.018 -2.321 1.00 0.00 C ATOM 0 H VAL A 17 7.148 8.016 -1.636 1.00 0.00 H new ATOM 0 HA VAL A 17 5.513 7.736 0.813 1.00 0.00 H new ATOM 0 HB VAL A 17 3.622 8.206 -0.939 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.802 10.622 -0.504 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.149 9.658 0.952 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.484 10.395 0.034 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.317 9.729 -2.746 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.022 9.461 -2.309 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.039 8.113 -2.928 1.00 0.00 H new ATOM 251 N CYS A 18 4.838 5.398 0.206 1.00 0.00 N ATOM 252 CA CYS A 18 4.496 4.010 -0.122 1.00 0.00 C ATOM 253 C CYS A 18 3.020 3.701 0.121 1.00 0.00 C ATOM 254 O CYS A 18 2.507 3.901 1.222 1.00 0.00 O ATOM 255 CB CYS A 18 5.359 3.053 0.702 1.00 0.00 C ATOM 256 SG CYS A 18 6.868 2.474 -0.148 1.00 0.00 S ATOM 0 H CYS A 18 4.748 5.635 1.194 1.00 0.00 H new ATOM 0 HA CYS A 18 4.691 3.873 -1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.647 3.549 1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.757 2.187 0.978 1.00 0.00 H new ATOM 261 N CYS A 19 2.348 3.191 -0.912 1.00 0.00 N ATOM 262 CA CYS A 19 0.929 2.827 -0.801 1.00 0.00 C ATOM 263 C CYS A 19 0.769 1.308 -0.768 1.00 0.00 C ATOM 264 O CYS A 19 1.423 0.599 -1.534 1.00 0.00 O ATOM 265 CB CYS A 19 0.138 3.390 -1.993 1.00 0.00 C ATOM 266 SG CYS A 19 0.113 2.314 -3.453 1.00 0.00 S ATOM 0 H CYS A 19 2.757 3.020 -1.831 1.00 0.00 H new ATOM 0 HA CYS A 19 0.542 3.252 0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.888 3.576 -1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.565 4.353 -2.274 1.00 0.00 H new ATOM 271 N PHE A 20 -0.112 0.802 0.093 1.00 0.00 N ATOM 272 CA PHE A 20 -0.330 -0.647 0.148 1.00 0.00 C ATOM 273 C PHE A 20 -1.795 -1.017 0.328 1.00 0.00 C ATOM 274 O PHE A 20 -2.564 -0.327 0.997 1.00 0.00 O ATOM 275 CB PHE A 20 0.481 -1.333 1.255 1.00 0.00 C ATOM 276 CG PHE A 20 1.668 -0.568 1.767 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.530 0.699 2.306 1.00 0.00 C ATOM 278 CD2 PHE A 20 2.930 -1.141 1.729 1.00 0.00 C ATOM 279 CE1 PHE A 20 2.627 1.377 2.795 1.00 0.00 C ATOM 280 CE2 PHE A 20 4.031 -0.464 2.213 1.00 0.00 C ATOM 281 CZ PHE A 20 3.879 0.797 2.748 1.00 0.00 C ATOM 0 H PHE A 20 -0.672 1.351 0.745 1.00 0.00 H new ATOM 0 HA PHE A 20 0.015 -1.007 -0.821 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.185 -1.537 2.094 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.827 -2.297 0.881 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.555 1.161 2.344 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.053 -2.131 1.315 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.506 2.364 3.216 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.009 -0.921 2.173 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.737 1.330 3.130 1.00 0.00 H new ATOM 291 N ILE A 21 -2.142 -2.150 -0.269 1.00 0.00 N ATOM 292 CA ILE A 21 -3.486 -2.712 -0.200 1.00 0.00 C ATOM 293 C ILE A 21 -3.400 -4.186 0.142 1.00 0.00 C ATOM 294 O ILE A 21 -2.487 -4.881 -0.313 1.00 0.00 O ATOM 295 CB ILE A 21 -4.239 -2.552 -1.534 1.00 0.00 C ATOM 296 CG1 ILE A 21 -4.106 -1.122 -2.052 1.00 0.00 C ATOM 297 CG2 ILE A 21 -5.705 -2.923 -1.361 1.00 0.00 C ATOM 298 CD1 ILE A 21 -4.700 -0.921 -3.428 1.00 0.00 C ATOM 0 H ILE A 21 -1.492 -2.711 -0.820 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.034 -2.170 0.571 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.796 -3.226 -2.267 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.594 -0.444 -1.352 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.051 -0.850 -2.077 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.225 -2.805 -2.312 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.782 -3.959 -1.032 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.160 -2.271 -0.616 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -4.570 0.117 -3.732 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.196 -1.574 -4.141 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.763 -1.161 -3.404 1.00 0.00 H new ATOM 310 N CYS A 22 -4.339 -4.665 0.948 1.00 0.00 N ATOM 311 CA CYS A 22 -4.334 -6.074 1.323 1.00 0.00 C ATOM 312 C CYS A 22 -5.755 -6.647 1.419 1.00 0.00 C ATOM 313 O CYS A 22 -6.731 -5.927 1.170 1.00 0.00 O ATOM 314 CB CYS A 22 -3.579 -6.298 2.642 1.00 0.00 C ATOM 315 SG CYS A 22 -2.045 -5.326 2.796 1.00 0.00 S ATOM 0 H CYS A 22 -5.098 -4.113 1.347 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.811 -6.608 0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.239 -6.049 3.473 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.336 -7.357 2.734 1.00 0.00 H new ATOM 320 N ARG A 23 -5.847 -7.952 1.782 1.00 0.00 N ATOM 321 CA ARG A 23 -7.101 -8.689 1.911 1.00 0.00 C ATOM 322 C ARG A 23 -6.870 -9.851 2.910 1.00 0.00 C ATOM 323 O ARG A 23 -6.796 -11.014 2.493 1.00 0.00 O ATOM 324 CB ARG A 23 -7.471 -9.291 0.551 1.00 0.00 C ATOM 325 CG ARG A 23 -8.969 -9.389 0.320 1.00 0.00 C ATOM 326 CD ARG A 23 -9.599 -10.497 1.152 1.00 0.00 C ATOM 327 NE ARG A 23 -9.884 -11.688 0.353 1.00 0.00 N ATOM 328 CZ ARG A 23 -9.042 -12.710 0.207 1.00 0.00 C ATOM 329 NH1 ARG A 23 -7.857 -12.699 0.805 1.00 0.00 N ATOM 330 NH2 ARG A 23 -9.388 -13.749 -0.540 1.00 0.00 N ATOM 0 H ARG A 23 -5.027 -8.520 1.994 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.896 -8.027 2.254 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.028 -8.684 -0.239 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.033 -10.286 0.472 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.438 -8.437 0.568 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.162 -9.574 -0.737 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.929 -10.761 1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.523 -10.132 1.601 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.785 -11.740 -0.123 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.584 -11.903 1.382 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.219 -13.486 0.687 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.297 -13.765 -1.002 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.745 -14.533 -0.653 1.00 0.00 H new ATOM 344 N GLY A 24 -6.687 -9.561 4.211 1.00 0.00 N ATOM 345 CA GLY A 24 -6.443 -10.623 5.162 1.00 0.00 C ATOM 346 C GLY A 24 -5.278 -10.340 6.088 1.00 0.00 C ATOM 347 O GLY A 24 -5.014 -11.121 7.002 1.00 0.00 O ATOM 0 H GLY A 24 -6.705 -8.621 4.606 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.342 -10.782 5.758 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.252 -11.550 4.621 1.00 0.00 H new ATOM 351 N ALA A 25 -4.558 -9.240 5.857 1.00 0.00 N ATOM 352 CA ALA A 25 -3.411 -8.922 6.698 1.00 0.00 C ATOM 353 C ALA A 25 -3.501 -7.503 7.270 1.00 0.00 C ATOM 354 O ALA A 25 -4.577 -6.906 7.288 1.00 0.00 O ATOM 355 CB ALA A 25 -2.136 -9.105 5.894 1.00 0.00 C ATOM 0 H ALA A 25 -4.746 -8.570 5.111 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.404 -9.603 7.549 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.275 -8.868 6.519 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.065 -10.138 5.555 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.152 -8.440 5.031 1.00 0.00 H new ATOM 361 N ALA A 26 -2.369 -6.962 7.742 1.00 0.00 N ATOM 362 CA ALA A 26 -2.350 -5.618 8.310 1.00 0.00 C ATOM 363 C ALA A 26 -1.165 -4.818 7.777 1.00 0.00 C ATOM 364 O ALA A 26 -0.297 -5.359 7.093 1.00 0.00 O ATOM 365 CB ALA A 26 -2.302 -5.689 9.829 1.00 0.00 C ATOM 0 H ALA A 26 -1.465 -7.434 7.740 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.265 -5.107 8.011 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.288 -4.680 10.240 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.181 -6.219 10.196 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.402 -6.220 10.140 1.00 0.00 H new ATOM 371 N PRO A 27 -1.119 -3.511 8.079 1.00 0.00 N ATOM 372 CA PRO A 27 -0.046 -2.630 7.626 1.00 0.00 C ATOM 373 C PRO A 27 1.149 -2.614 8.574 1.00 0.00 C ATOM 374 O PRO A 27 1.041 -2.155 9.711 1.00 0.00 O ATOM 375 CB PRO A 27 -0.734 -1.270 7.622 1.00 0.00 C ATOM 376 CG PRO A 27 -1.686 -1.336 8.768 1.00 0.00 C ATOM 377 CD PRO A 27 -2.120 -2.778 8.881 1.00 0.00 C ATOM 0 HA PRO A 27 0.370 -2.939 6.667 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -0.015 -0.460 7.748 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -1.255 -1.090 6.682 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.209 -1.001 9.689 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.543 -0.685 8.598 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -2.126 -3.114 9.918 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.128 -2.924 8.493 1.00 0.00 H new ATOM 385 N LEU A 28 2.292 -3.112 8.103 1.00 0.00 N ATOM 386 CA LEU A 28 3.503 -3.138 8.922 1.00 0.00 C ATOM 387 C LEU A 28 4.576 -2.211 8.345 1.00 0.00 C ATOM 388 O LEU A 28 5.465 -2.656 7.619 1.00 0.00 O ATOM 389 CB LEU A 28 4.046 -4.566 9.026 1.00 0.00 C ATOM 390 CG LEU A 28 5.387 -4.703 9.754 1.00 0.00 C ATOM 391 CD1 LEU A 28 5.171 -5.147 11.192 1.00 0.00 C ATOM 392 CD2 LEU A 28 6.293 -5.683 9.022 1.00 0.00 C ATOM 0 H LEU A 28 2.405 -3.500 7.166 1.00 0.00 H new ATOM 0 HA LEU A 28 3.242 -2.783 9.919 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.308 -5.182 9.539 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.154 -4.971 8.020 1.00 0.00 H new ATOM 0 HG LEU A 28 5.874 -3.728 9.766 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.135 -5.239 11.693 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.560 -4.410 11.713 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.663 -6.111 11.203 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.241 -5.768 9.553 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.812 -6.660 8.979 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.475 -5.323 8.009 1.00 0.00 H new ATOM 404 N PRO A 29 4.507 -0.904 8.664 1.00 0.00 N ATOM 405 CA PRO A 29 5.478 0.083 8.175 1.00 0.00 C ATOM 406 C PRO A 29 6.909 -0.272 8.565 1.00 0.00 C ATOM 407 O PRO A 29 7.168 -1.357 9.087 1.00 0.00 O ATOM 408 CB PRO A 29 5.051 1.386 8.857 1.00 0.00 C ATOM 409 CG PRO A 29 3.623 1.179 9.228 1.00 0.00 C ATOM 410 CD PRO A 29 3.482 -0.287 9.524 1.00 0.00 C ATOM 0 HA PRO A 29 5.480 0.140 7.086 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.662 1.589 9.737 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.165 2.238 8.186 1.00 0.00 H new ATOM 0 HG2 PRO A 29 3.354 1.780 10.096 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.961 1.479 8.416 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.657 -0.504 10.578 1.00 0.00 H new ATOM 0 HD3 PRO A 29 2.483 -0.652 9.285 1.00 0.00 H new ATOM 418 N SER A 30 7.837 0.646 8.307 1.00 0.00 N ATOM 419 CA SER A 30 9.244 0.417 8.634 1.00 0.00 C ATOM 420 C SER A 30 9.993 1.746 8.836 1.00 0.00 C ATOM 421 O SER A 30 10.612 1.948 9.881 1.00 0.00 O ATOM 422 CB SER A 30 9.915 -0.387 7.518 1.00 0.00 C ATOM 423 OG SER A 30 9.886 -1.775 7.801 1.00 0.00 O ATOM 0 H SER A 30 7.643 1.550 7.876 1.00 0.00 H new ATOM 0 HA SER A 30 9.286 -0.145 9.567 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.408 -0.195 6.572 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.947 -0.058 7.399 1.00 0.00 H new ATOM 0 HG SER A 30 9.052 -1.997 8.265 1.00 0.00 H new ATOM 429 N GLU A 31 9.958 2.658 7.837 1.00 0.00 N ATOM 430 CA GLU A 31 10.662 3.933 7.963 1.00 0.00 C ATOM 431 C GLU A 31 9.693 5.115 7.965 1.00 0.00 C ATOM 432 O GLU A 31 10.048 6.215 7.545 1.00 0.00 O ATOM 433 CB GLU A 31 11.662 4.093 6.816 1.00 0.00 C ATOM 434 CG GLU A 31 11.023 4.033 5.439 1.00 0.00 C ATOM 435 CD GLU A 31 11.812 3.181 4.465 1.00 0.00 C ATOM 436 OE1 GLU A 31 12.476 2.224 4.916 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.768 3.471 3.250 1.00 0.00 O ATOM 0 H GLU A 31 9.458 2.530 6.957 1.00 0.00 H new ATOM 0 HA GLU A 31 11.190 3.926 8.917 1.00 0.00 H new ATOM 0 HB2 GLU A 31 12.179 5.046 6.926 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.417 3.310 6.891 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.013 3.634 5.529 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.932 5.044 5.041 1.00 0.00 H new ATOM 444 N GLY A 32 8.473 4.890 8.448 1.00 0.00 N ATOM 445 CA GLY A 32 7.487 5.969 8.496 1.00 0.00 C ATOM 446 C GLY A 32 6.181 5.530 9.127 1.00 0.00 C ATOM 447 O GLY A 32 6.135 4.516 9.823 1.00 0.00 O ATOM 0 H GLY A 32 8.147 3.992 8.805 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.896 6.807 9.060 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.296 6.328 7.485 1.00 0.00 H new ATOM 451 N GLU A 33 5.116 6.291 8.890 1.00 0.00 N ATOM 452 CA GLU A 33 3.808 5.957 9.456 1.00 0.00 C ATOM 453 C GLU A 33 2.779 5.714 8.343 1.00 0.00 C ATOM 454 O GLU A 33 3.153 5.573 7.179 1.00 0.00 O ATOM 455 CB GLU A 33 3.331 7.075 10.386 1.00 0.00 C ATOM 456 CG GLU A 33 3.031 8.381 9.667 1.00 0.00 C ATOM 457 CD GLU A 33 4.142 9.401 9.824 1.00 0.00 C ATOM 458 OE1 GLU A 33 5.073 9.397 8.991 1.00 0.00 O ATOM 459 OE2 GLU A 33 4.081 10.204 10.779 1.00 0.00 O ATOM 0 H GLU A 33 5.129 7.135 8.317 1.00 0.00 H new ATOM 0 HA GLU A 33 3.909 5.039 10.034 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.433 6.743 10.908 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.093 7.255 11.145 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.874 8.180 8.607 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.101 8.799 10.053 1.00 0.00 H new ATOM 466 N CYS A 34 1.483 5.668 8.693 1.00 0.00 N ATOM 467 CA CYS A 34 0.438 5.438 7.692 1.00 0.00 C ATOM 468 C CYS A 34 -0.897 6.022 8.141 1.00 0.00 C ATOM 469 O CYS A 34 -1.050 6.455 9.283 1.00 0.00 O ATOM 470 CB CYS A 34 0.278 3.937 7.423 1.00 0.00 C ATOM 471 SG CYS A 34 0.651 3.442 5.710 1.00 0.00 S ATOM 0 H CYS A 34 1.141 5.785 9.647 1.00 0.00 H new ATOM 0 HA CYS A 34 0.743 5.940 6.774 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.932 3.386 8.099 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.745 3.644 7.660 1.00 0.00 H new ATOM 476 N ASN A 35 -1.861 6.024 7.226 1.00 0.00 N ATOM 477 CA ASN A 35 -3.195 6.548 7.511 1.00 0.00 C ATOM 478 C ASN A 35 -4.251 5.816 6.685 1.00 0.00 C ATOM 479 O ASN A 35 -3.958 5.300 5.603 1.00 0.00 O ATOM 480 CB ASN A 35 -3.252 8.048 7.214 1.00 0.00 C ATOM 481 CG ASN A 35 -3.196 8.351 5.727 1.00 0.00 C ATOM 482 OD1 ASN A 35 -2.700 7.549 4.936 1.00 0.00 O ATOM 483 ND2 ASN A 35 -3.706 9.515 5.341 1.00 0.00 N ATOM 0 H ASN A 35 -1.744 5.668 6.277 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.405 6.386 8.568 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.170 8.463 7.631 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.421 8.546 7.714 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -3.696 9.774 4.354 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.107 10.150 6.031 1.00 0.00 H new ATOM 490 N PRO A 36 -5.499 5.770 7.182 1.00 0.00 N ATOM 491 CA PRO A 36 -6.604 5.105 6.484 1.00 0.00 C ATOM 492 C PRO A 36 -6.901 5.750 5.135 1.00 0.00 C ATOM 493 O PRO A 36 -7.071 6.966 5.040 1.00 0.00 O ATOM 494 CB PRO A 36 -7.795 5.277 7.434 1.00 0.00 C ATOM 495 CG PRO A 36 -7.427 6.423 8.314 1.00 0.00 C ATOM 496 CD PRO A 36 -5.933 6.367 8.457 1.00 0.00 C ATOM 0 HA PRO A 36 -6.374 4.063 6.262 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.713 5.482 6.883 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.969 4.372 8.017 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.742 7.370 7.875 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.916 6.343 9.285 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -5.504 7.358 8.605 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -5.632 5.759 9.310 1.00 0.00 H new ATOM 504 N HIS A 37 -6.961 4.927 4.096 1.00 0.00 N ATOM 505 CA HIS A 37 -7.238 5.413 2.745 1.00 0.00 C ATOM 506 C HIS A 37 -7.771 4.270 1.884 1.00 0.00 C ATOM 507 O HIS A 37 -7.056 3.308 1.620 1.00 0.00 O ATOM 508 CB HIS A 37 -5.964 5.999 2.120 1.00 0.00 C ATOM 509 CG HIS A 37 -6.199 6.679 0.808 1.00 0.00 C ATOM 510 ND1 HIS A 37 -6.496 8.022 0.700 1.00 0.00 N ATOM 511 CD2 HIS A 37 -6.177 6.198 -0.457 1.00 0.00 C ATOM 512 CE1 HIS A 37 -6.647 8.336 -0.575 1.00 0.00 C ATOM 513 NE2 HIS A 37 -6.458 7.247 -1.297 1.00 0.00 N ATOM 0 H HIS A 37 -6.822 3.919 4.160 1.00 0.00 H new ATOM 0 HA HIS A 37 -7.991 6.199 2.798 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.523 6.713 2.816 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.237 5.199 1.980 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -5.976 5.178 -0.751 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -6.885 9.316 -0.961 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -6.512 7.194 -2.314 1.00 0.00 H new ATOM 522 N PRO A 38 -9.043 4.346 1.446 1.00 0.00 N ATOM 523 CA PRO A 38 -9.661 3.300 0.629 1.00 0.00 C ATOM 524 C PRO A 38 -8.702 2.707 -0.407 1.00 0.00 C ATOM 525 O PRO A 38 -8.175 1.609 -0.211 1.00 0.00 O ATOM 526 CB PRO A 38 -10.822 4.036 -0.038 1.00 0.00 C ATOM 527 CG PRO A 38 -11.233 5.062 0.963 1.00 0.00 C ATOM 528 CD PRO A 38 -9.985 5.450 1.721 1.00 0.00 C ATOM 0 HA PRO A 38 -9.969 2.438 1.221 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.514 4.497 -0.976 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.642 3.357 -0.271 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.673 5.929 0.471 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.989 4.662 1.639 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.590 6.406 1.378 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -10.181 5.551 2.788 1.00 0.00 H new ATOM 536 N THR A 39 -8.472 3.434 -1.499 1.00 0.00 N ATOM 537 CA THR A 39 -7.569 2.968 -2.553 1.00 0.00 C ATOM 538 C THR A 39 -7.033 4.155 -3.360 1.00 0.00 C ATOM 539 O THR A 39 -7.039 5.286 -2.877 1.00 0.00 O ATOM 540 CB THR A 39 -8.299 1.989 -3.476 1.00 0.00 C ATOM 541 OG1 THR A 39 -9.422 1.424 -2.822 1.00 0.00 O ATOM 542 CG2 THR A 39 -7.425 0.849 -3.952 1.00 0.00 C ATOM 0 H THR A 39 -8.896 4.344 -1.678 1.00 0.00 H new ATOM 0 HA THR A 39 -6.727 2.455 -2.089 1.00 0.00 H new ATOM 0 HB THR A 39 -8.601 2.580 -4.341 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.876 0.803 -3.429 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.004 0.193 -4.602 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.575 1.249 -4.505 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.065 0.283 -3.093 1.00 0.00 H new ATOM 550 N ALA A 40 -6.569 3.903 -4.588 1.00 0.00 N ATOM 551 CA ALA A 40 -6.035 4.982 -5.429 1.00 0.00 C ATOM 552 C ALA A 40 -5.624 4.460 -6.806 1.00 0.00 C ATOM 553 O ALA A 40 -5.115 3.346 -6.927 1.00 0.00 O ATOM 554 CB ALA A 40 -4.842 5.632 -4.743 1.00 0.00 C ATOM 0 H ALA A 40 -6.551 2.978 -5.018 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.822 5.723 -5.569 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.451 6.431 -5.373 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.154 6.045 -3.784 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.065 4.885 -4.580 1.00 0.00 H new ATOM 560 N PRO A 41 -5.831 5.264 -7.867 1.00 0.00 N ATOM 561 CA PRO A 41 -5.467 4.874 -9.235 1.00 0.00 C ATOM 562 C PRO A 41 -3.964 4.655 -9.392 1.00 0.00 C ATOM 563 O PRO A 41 -3.516 4.042 -10.360 1.00 0.00 O ATOM 564 CB PRO A 41 -5.921 6.064 -10.092 1.00 0.00 C ATOM 565 CG PRO A 41 -6.875 6.826 -9.236 1.00 0.00 C ATOM 566 CD PRO A 41 -6.424 6.610 -7.821 1.00 0.00 C ATOM 0 HA PRO A 41 -5.931 3.930 -9.520 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.073 6.684 -10.384 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -6.401 5.726 -11.011 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.867 7.886 -9.491 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.896 6.472 -9.379 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.698 7.361 -7.509 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -7.257 6.661 -7.119 1.00 0.00 H new ATOM 574 N TRP A 42 -3.195 5.148 -8.425 1.00 0.00 N ATOM 575 CA TRP A 42 -1.744 5.002 -8.440 1.00 0.00 C ATOM 576 C TRP A 42 -1.350 3.647 -7.838 1.00 0.00 C ATOM 577 O TRP A 42 -0.591 2.900 -8.458 1.00 0.00 O ATOM 578 CB TRP A 42 -1.074 6.126 -7.648 1.00 0.00 C ATOM 579 CG TRP A 42 0.402 5.920 -7.507 1.00 0.00 C ATOM 580 CD1 TRP A 42 1.312 5.827 -8.519 1.00 0.00 C ATOM 581 CD2 TRP A 42 1.135 5.756 -6.289 1.00 0.00 C ATOM 582 NE1 TRP A 42 2.566 5.614 -8.007 1.00 0.00 N ATOM 583 CE2 TRP A 42 2.485 5.569 -6.641 1.00 0.00 C ATOM 584 CE3 TRP A 42 0.786 5.752 -4.935 1.00 0.00 C ATOM 585 CZ2 TRP A 42 3.479 5.377 -5.690 1.00 0.00 C ATOM 586 CZ3 TRP A 42 1.780 5.563 -3.994 1.00 0.00 C ATOM 587 CH2 TRP A 42 3.109 5.377 -4.377 1.00 0.00 C ATOM 0 H TRP A 42 -3.556 5.655 -7.617 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.407 5.056 -9.475 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -1.260 7.078 -8.145 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.526 6.189 -6.658 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.079 5.909 -9.570 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.420 5.507 -8.554 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.240 5.894 -4.631 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 4.509 5.233 -5.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.524 5.559 -2.945 1.00 0.00 H new ATOM 0 HH2 TRP A 42 3.862 5.230 -3.617 1.00 0.00 H new ATOM 598 N CYS A 43 -1.878 3.306 -6.632 1.00 0.00 N ATOM 599 CA CYS A 43 -1.551 2.007 -6.025 1.00 0.00 C ATOM 600 C CYS A 43 -1.658 0.918 -7.100 1.00 0.00 C ATOM 601 O CYS A 43 -0.707 0.174 -7.333 1.00 0.00 O ATOM 602 CB CYS A 43 -2.510 1.695 -4.881 1.00 0.00 C ATOM 603 SG CYS A 43 -1.680 1.367 -3.291 1.00 0.00 S ATOM 0 H CYS A 43 -2.508 3.894 -6.086 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.538 2.041 -5.625 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.196 2.533 -4.756 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.112 0.828 -5.151 1.00 0.00 H new ATOM 608 N ARG A 44 -2.815 0.857 -7.793 1.00 0.00 N ATOM 609 CA ARG A 44 -2.996 -0.113 -8.869 1.00 0.00 C ATOM 610 C ARG A 44 -2.041 0.228 -10.026 1.00 0.00 C ATOM 611 O ARG A 44 -1.513 -0.673 -10.678 1.00 0.00 O ATOM 612 CB ARG A 44 -4.440 -0.073 -9.376 1.00 0.00 C ATOM 613 CG ARG A 44 -4.855 -1.326 -10.130 1.00 0.00 C ATOM 614 CD ARG A 44 -6.368 -1.437 -10.235 1.00 0.00 C ATOM 615 NE ARG A 44 -6.930 -2.280 -9.182 1.00 0.00 N ATOM 616 CZ ARG A 44 -8.215 -2.275 -8.836 1.00 0.00 C ATOM 617 NH1 ARG A 44 -9.074 -1.474 -9.456 1.00 0.00 N ATOM 618 NH2 ARG A 44 -8.644 -3.072 -7.867 1.00 0.00 N ATOM 0 H ARG A 44 -3.619 1.461 -7.623 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.779 -1.112 -8.490 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.110 0.069 -8.528 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.563 0.791 -10.029 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.420 -1.312 -11.129 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -4.459 -2.205 -9.622 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.809 -0.442 -10.177 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.635 -1.848 -11.209 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.301 -2.909 -8.683 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -8.750 -0.858 -10.202 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -10.058 -1.475 -9.186 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -7.989 -3.689 -7.387 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -9.629 -3.068 -7.602 1.00 0.00 H new ATOM 632 N GLU A 45 -1.815 1.541 -10.289 1.00 0.00 N ATOM 633 CA GLU A 45 -0.914 1.951 -11.382 1.00 0.00 C ATOM 634 C GLU A 45 0.423 1.180 -11.361 1.00 0.00 C ATOM 635 O GLU A 45 0.952 0.872 -12.430 1.00 0.00 O ATOM 636 CB GLU A 45 -0.626 3.451 -11.291 1.00 0.00 C ATOM 637 CG GLU A 45 0.077 4.008 -12.518 1.00 0.00 C ATOM 638 CD GLU A 45 0.625 5.404 -12.293 1.00 0.00 C ATOM 639 OE1 GLU A 45 -0.184 6.350 -12.188 1.00 0.00 O ATOM 640 OE2 GLU A 45 1.864 5.551 -12.222 1.00 0.00 O ATOM 0 H GLU A 45 -2.235 2.312 -9.770 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.423 1.718 -12.317 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.565 3.985 -11.146 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.011 3.642 -10.411 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.893 3.342 -12.798 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.621 4.026 -13.355 1.00 0.00 H new ATOM 647 N GLY A 46 0.998 0.865 -10.171 1.00 0.00 N ATOM 648 CA GLY A 46 2.283 0.140 -10.190 1.00 0.00 C ATOM 649 C GLY A 46 2.479 -0.863 -9.061 1.00 0.00 C ATOM 650 O GLY A 46 3.536 -1.491 -8.981 1.00 0.00 O ATOM 0 H GLY A 46 0.621 1.085 -9.249 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.371 -0.386 -11.141 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.093 0.868 -10.152 1.00 0.00 H new ATOM 654 N ALA A 47 1.484 -1.045 -8.196 1.00 0.00 N ATOM 655 CA ALA A 47 1.615 -2.015 -7.106 1.00 0.00 C ATOM 656 C ALA A 47 1.289 -3.417 -7.609 1.00 0.00 C ATOM 657 O ALA A 47 0.308 -4.031 -7.198 1.00 0.00 O ATOM 658 CB ALA A 47 0.721 -1.640 -5.934 1.00 0.00 C ATOM 0 H ALA A 47 0.595 -0.546 -8.224 1.00 0.00 H new ATOM 0 HA ALA A 47 2.647 -2.002 -6.755 1.00 0.00 H new ATOM 0 HB1 ALA A 47 0.837 -2.376 -5.138 1.00 0.00 H new ATOM 0 HB2 ALA A 47 1.003 -0.655 -5.562 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -0.319 -1.620 -6.261 1.00 0.00 H new ATOM 664 N VAL A 48 2.122 -3.907 -8.518 1.00 0.00 N ATOM 665 CA VAL A 48 1.933 -5.244 -9.115 1.00 0.00 C ATOM 666 C VAL A 48 1.696 -6.344 -8.070 1.00 0.00 C ATOM 667 O VAL A 48 1.128 -7.387 -8.394 1.00 0.00 O ATOM 668 CB VAL A 48 3.146 -5.636 -9.983 1.00 0.00 C ATOM 669 CG1 VAL A 48 4.401 -5.755 -9.131 1.00 0.00 C ATOM 670 CG2 VAL A 48 2.873 -6.933 -10.730 1.00 0.00 C ATOM 0 H VAL A 48 2.940 -3.406 -8.865 1.00 0.00 H new ATOM 0 HA VAL A 48 1.037 -5.167 -9.731 1.00 0.00 H new ATOM 0 HB VAL A 48 3.310 -4.848 -10.718 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.245 -6.032 -9.763 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.607 -4.799 -8.650 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.252 -6.520 -8.369 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.740 -7.193 -11.337 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.679 -7.731 -10.014 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.004 -6.805 -11.375 1.00 0.00 H new ATOM 680 N GLU A 49 2.123 -6.128 -6.826 1.00 0.00 N ATOM 681 CA GLU A 49 1.929 -7.142 -5.778 1.00 0.00 C ATOM 682 C GLU A 49 0.462 -7.231 -5.374 1.00 0.00 C ATOM 683 O GLU A 49 -0.317 -6.312 -5.626 1.00 0.00 O ATOM 684 CB GLU A 49 2.788 -6.823 -4.554 1.00 0.00 C ATOM 685 CG GLU A 49 3.794 -7.912 -4.217 1.00 0.00 C ATOM 686 CD GLU A 49 5.177 -7.617 -4.764 1.00 0.00 C ATOM 687 OE1 GLU A 49 5.282 -7.270 -5.959 1.00 0.00 O ATOM 688 OE2 GLU A 49 6.156 -7.733 -3.996 1.00 0.00 O ATOM 0 H GLU A 49 2.597 -5.279 -6.518 1.00 0.00 H new ATOM 0 HA GLU A 49 2.238 -8.106 -6.183 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.321 -5.888 -4.728 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.137 -6.663 -3.695 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.852 -8.026 -3.134 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.443 -8.863 -4.619 1.00 0.00 H new ATOM 695 N TRP A 50 0.087 -8.348 -4.754 1.00 0.00 N ATOM 696 CA TRP A 50 -1.305 -8.545 -4.330 1.00 0.00 C ATOM 697 C TRP A 50 -1.454 -9.629 -3.262 1.00 0.00 C ATOM 698 O TRP A 50 -2.557 -10.117 -3.024 1.00 0.00 O ATOM 699 CB TRP A 50 -2.168 -8.905 -5.540 1.00 0.00 C ATOM 700 CG TRP A 50 -3.033 -7.780 -6.016 1.00 0.00 C ATOM 701 CD1 TRP A 50 -3.271 -7.421 -7.311 1.00 0.00 C ATOM 702 CD2 TRP A 50 -3.779 -6.867 -5.203 1.00 0.00 C ATOM 703 NE1 TRP A 50 -4.118 -6.341 -7.354 1.00 0.00 N ATOM 704 CE2 TRP A 50 -4.443 -5.981 -6.072 1.00 0.00 C ATOM 705 CE3 TRP A 50 -3.949 -6.711 -3.824 1.00 0.00 C ATOM 706 CZ2 TRP A 50 -5.263 -4.957 -5.607 1.00 0.00 C ATOM 707 CZ3 TRP A 50 -4.763 -5.694 -3.364 1.00 0.00 C ATOM 708 CH2 TRP A 50 -5.411 -4.828 -4.253 1.00 0.00 C ATOM 0 H TRP A 50 0.714 -9.122 -4.535 1.00 0.00 H new ATOM 0 HA TRP A 50 -1.637 -7.606 -3.888 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -1.520 -9.224 -6.356 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -2.800 -9.755 -5.285 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -2.854 -7.915 -8.176 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -4.451 -5.882 -8.202 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.453 -7.374 -3.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -5.765 -4.288 -6.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.902 -5.565 -2.301 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -6.040 -4.042 -3.862 1.00 0.00 H new ATOM 719 N VAL A 51 -0.351 -10.019 -2.640 1.00 0.00 N ATOM 720 CA VAL A 51 -0.397 -11.072 -1.616 1.00 0.00 C ATOM 721 C VAL A 51 0.758 -11.057 -0.573 1.00 0.00 C ATOM 722 O VAL A 51 0.863 -12.002 0.194 1.00 0.00 O ATOM 723 CB VAL A 51 -0.353 -12.443 -2.308 1.00 0.00 C ATOM 724 CG1 VAL A 51 1.020 -12.645 -2.916 1.00 0.00 C ATOM 725 CG2 VAL A 51 -0.696 -13.562 -1.334 1.00 0.00 C ATOM 0 H VAL A 51 0.577 -9.634 -2.817 1.00 0.00 H new ATOM 0 HA VAL A 51 -1.319 -10.881 -1.067 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.102 -12.471 -3.099 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.060 -13.616 -3.409 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.214 -11.859 -3.646 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.775 -12.606 -2.131 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.657 -14.520 -1.852 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.022 -13.563 -0.514 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -1.699 -13.405 -0.938 1.00 0.00 H new ATOM 735 N PRO A 52 1.670 -10.055 -0.538 1.00 0.00 N ATOM 736 CA PRO A 52 2.823 -10.065 0.394 1.00 0.00 C ATOM 737 C PRO A 52 2.554 -10.188 1.906 1.00 0.00 C ATOM 738 O PRO A 52 3.347 -9.668 2.692 1.00 0.00 O ATOM 739 CB PRO A 52 3.544 -8.740 0.103 1.00 0.00 C ATOM 740 CG PRO A 52 2.564 -7.914 -0.647 1.00 0.00 C ATOM 741 CD PRO A 52 1.726 -8.883 -1.422 1.00 0.00 C ATOM 0 HA PRO A 52 3.383 -10.981 0.205 1.00 0.00 H new ATOM 0 HB2 PRO A 52 3.848 -8.247 1.026 1.00 0.00 H new ATOM 0 HB3 PRO A 52 4.448 -8.905 -0.483 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.951 -7.322 0.032 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.070 -7.214 -1.312 1.00 0.00 H new ATOM 0 HD2 PRO A 52 0.732 -8.484 -1.626 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.176 -9.125 -2.385 1.00 0.00 H new ATOM 749 N TYR A 53 1.515 -10.901 2.349 1.00 0.00 N ATOM 750 CA TYR A 53 1.318 -11.070 3.788 1.00 0.00 C ATOM 751 C TYR A 53 0.932 -12.519 4.088 1.00 0.00 C ATOM 752 O TYR A 53 -0.106 -13.004 3.645 1.00 0.00 O ATOM 753 CB TYR A 53 0.274 -10.086 4.325 1.00 0.00 C ATOM 754 CG TYR A 53 0.802 -9.165 5.415 1.00 0.00 C ATOM 755 CD1 TYR A 53 1.476 -7.987 5.101 1.00 0.00 C ATOM 756 CD2 TYR A 53 0.614 -9.468 6.758 1.00 0.00 C ATOM 757 CE1 TYR A 53 1.945 -7.143 6.097 1.00 0.00 C ATOM 758 CE2 TYR A 53 1.077 -8.631 7.754 1.00 0.00 C ATOM 759 CZ TYR A 53 1.739 -7.471 7.419 1.00 0.00 C ATOM 760 OH TYR A 53 2.200 -6.638 8.410 1.00 0.00 O ATOM 0 H TYR A 53 0.821 -11.355 1.756 1.00 0.00 H new ATOM 0 HA TYR A 53 2.254 -10.848 4.300 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.099 -9.480 3.499 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.574 -10.648 4.716 1.00 0.00 H new ATOM 0 HD1 TYR A 53 1.636 -7.727 4.065 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.096 -10.376 7.028 1.00 0.00 H new ATOM 0 HE1 TYR A 53 2.468 -6.235 5.838 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.920 -8.885 8.792 1.00 0.00 H new ATOM 0 HH TYR A 53 1.972 -7.014 9.286 1.00 0.00 H new ATOM 770 N SER A 54 1.785 -13.216 4.837 1.00 0.00 N ATOM 771 CA SER A 54 1.523 -14.627 5.182 1.00 0.00 C ATOM 772 C SER A 54 0.073 -14.800 5.660 1.00 0.00 C ATOM 773 O SER A 54 -0.660 -15.633 5.126 1.00 0.00 O ATOM 774 CB SER A 54 2.487 -15.089 6.276 1.00 0.00 C ATOM 775 OG SER A 54 2.341 -16.474 6.535 1.00 0.00 O ATOM 0 H SER A 54 2.654 -12.840 5.216 1.00 0.00 H new ATOM 0 HA SER A 54 1.676 -15.236 4.291 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.513 -14.879 5.973 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.302 -14.524 7.190 1.00 0.00 H new ATOM 0 HG SER A 54 2.970 -16.744 7.237 1.00 0.00 H new ATOM 781 N THR A 55 -0.353 -14.003 6.658 1.00 0.00 N ATOM 782 CA THR A 55 -1.722 -14.089 7.160 1.00 0.00 C ATOM 783 C THR A 55 -2.725 -13.540 6.124 1.00 0.00 C ATOM 784 O THR A 55 -3.910 -13.867 6.198 1.00 0.00 O ATOM 785 CB THR A 55 -1.845 -13.284 8.455 1.00 0.00 C ATOM 786 OG1 THR A 55 -0.917 -13.743 9.421 1.00 0.00 O ATOM 787 CG2 THR A 55 -3.224 -13.354 9.074 1.00 0.00 C ATOM 0 H THR A 55 0.228 -13.304 7.122 1.00 0.00 H new ATOM 0 HA THR A 55 -1.952 -15.138 7.348 1.00 0.00 H new ATOM 0 HB THR A 55 -1.643 -12.251 8.173 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.010 -13.215 10.241 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.243 -12.762 9.989 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.959 -12.960 8.372 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.466 -14.391 9.308 1.00 0.00 H new ATOM 795 N GLY A 56 -2.278 -12.691 5.156 1.00 0.00 N ATOM 796 CA GLY A 56 -3.240 -12.157 4.182 1.00 0.00 C ATOM 797 C GLY A 56 -2.594 -11.643 2.892 1.00 0.00 C ATOM 798 O GLY A 56 -1.363 -11.477 2.812 1.00 0.00 O ATOM 0 H GLY A 56 -1.313 -12.383 5.040 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -3.959 -12.937 3.931 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -3.799 -11.344 4.646 1.00 0.00 H new ATOM 802 N GLN A 57 -3.410 -11.376 1.860 1.00 0.00 N ATOM 803 CA GLN A 57 -2.854 -10.874 0.608 1.00 0.00 C ATOM 804 C GLN A 57 -2.604 -9.380 0.733 1.00 0.00 C ATOM 805 O GLN A 57 -3.495 -8.648 1.151 1.00 0.00 O ATOM 806 CB GLN A 57 -3.813 -11.151 -0.553 1.00 0.00 C ATOM 807 CG GLN A 57 -3.423 -12.351 -1.396 1.00 0.00 C ATOM 808 CD GLN A 57 -4.593 -12.921 -2.174 1.00 0.00 C ATOM 809 OE1 GLN A 57 -5.516 -13.496 -1.598 1.00 0.00 O ATOM 810 NE2 GLN A 57 -4.560 -12.763 -3.492 1.00 0.00 N ATOM 0 H GLN A 57 -4.423 -11.496 1.870 1.00 0.00 H new ATOM 0 HA GLN A 57 -1.913 -11.385 0.405 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -4.815 -11.309 -0.155 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.859 -10.269 -1.192 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.635 -12.061 -2.092 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -3.009 -13.125 -0.750 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.775 -12.280 -3.928 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -5.320 -13.125 -4.068 1.00 0.00 H new ATOM 819 N CYS A 58 -1.400 -8.915 0.388 1.00 0.00 N ATOM 820 CA CYS A 58 -1.112 -7.480 0.511 1.00 0.00 C ATOM 821 C CYS A 58 -0.722 -6.856 -0.835 1.00 0.00 C ATOM 822 O CYS A 58 -0.880 -7.482 -1.876 1.00 0.00 O ATOM 823 CB CYS A 58 -0.013 -7.239 1.548 1.00 0.00 C ATOM 824 SG CYS A 58 -0.632 -6.732 3.189 1.00 0.00 S ATOM 0 H CYS A 58 -0.633 -9.486 0.033 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.028 -6.993 0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.573 -8.151 1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.663 -6.470 1.173 1.00 0.00 H new ATOM 829 N ARG A 59 -0.220 -5.613 -0.818 1.00 0.00 N ATOM 830 CA ARG A 59 0.179 -4.939 -2.056 1.00 0.00 C ATOM 831 C ARG A 59 1.087 -3.769 -1.723 1.00 0.00 C ATOM 832 O ARG A 59 0.804 -3.011 -0.806 1.00 0.00 O ATOM 833 CB ARG A 59 -1.057 -4.477 -2.818 1.00 0.00 C ATOM 834 CG ARG A 59 -0.762 -3.671 -4.067 1.00 0.00 C ATOM 835 CD ARG A 59 -1.835 -3.891 -5.122 1.00 0.00 C ATOM 836 NE ARG A 59 -2.636 -2.693 -5.353 1.00 0.00 N ATOM 837 CZ ARG A 59 -3.460 -2.545 -6.388 1.00 0.00 C ATOM 838 NH1 ARG A 59 -3.548 -3.492 -7.313 1.00 0.00 N ATOM 839 NH2 ARG A 59 -4.186 -1.444 -6.507 1.00 0.00 N ATOM 0 H ARG A 59 -0.083 -5.062 0.029 1.00 0.00 H new ATOM 0 HA ARG A 59 0.727 -5.633 -2.694 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.645 -5.352 -3.096 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.676 -3.876 -2.151 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.705 -2.612 -3.816 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.211 -3.956 -4.467 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.365 -4.198 -6.057 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.487 -4.707 -4.810 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.560 -1.927 -4.684 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -2.983 -4.337 -7.233 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -4.181 -3.375 -8.104 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -4.114 -0.708 -5.805 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -4.817 -1.332 -7.301 1.00 0.00 H new ATOM 853 N THR A 60 2.199 -3.651 -2.436 1.00 0.00 N ATOM 854 CA THR A 60 3.166 -2.583 -2.148 1.00 0.00 C ATOM 855 C THR A 60 3.620 -1.807 -3.383 1.00 0.00 C ATOM 856 O THR A 60 4.004 -2.388 -4.398 1.00 0.00 O ATOM 857 CB THR A 60 4.391 -3.179 -1.454 1.00 0.00 C ATOM 858 OG1 THR A 60 5.345 -2.171 -1.168 1.00 0.00 O ATOM 859 CG2 THR A 60 5.083 -4.247 -2.272 1.00 0.00 C ATOM 0 H THR A 60 2.458 -4.267 -3.207 1.00 0.00 H new ATOM 0 HA THR A 60 2.651 -1.871 -1.504 1.00 0.00 H new ATOM 0 HB THR A 60 4.011 -3.635 -0.540 1.00 0.00 H new ATOM 0 HG1 THR A 60 6.121 -2.572 -0.723 1.00 0.00 H new ATOM 0 HG21 THR A 60 5.943 -4.627 -1.721 1.00 0.00 H new ATOM 0 HG22 THR A 60 4.388 -5.063 -2.467 1.00 0.00 H new ATOM 0 HG23 THR A 60 5.417 -3.821 -3.218 1.00 0.00 H new ATOM 867 N THR A 61 3.607 -0.477 -3.258 1.00 0.00 N ATOM 868 CA THR A 61 4.053 0.414 -4.329 1.00 0.00 C ATOM 869 C THR A 61 4.770 1.642 -3.704 1.00 0.00 C ATOM 870 O THR A 61 4.684 1.834 -2.488 1.00 0.00 O ATOM 871 CB THR A 61 2.853 0.848 -5.184 1.00 0.00 C ATOM 872 OG1 THR A 61 2.946 0.298 -6.487 1.00 0.00 O ATOM 873 CG2 THR A 61 2.695 2.350 -5.335 1.00 0.00 C ATOM 0 H THR A 61 3.290 0.008 -2.419 1.00 0.00 H new ATOM 0 HA THR A 61 4.755 -0.108 -4.979 1.00 0.00 H new ATOM 0 HB THR A 61 1.984 0.475 -4.643 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.975 1.022 -7.146 1.00 0.00 H new ATOM 0 HG21 THR A 61 1.823 2.564 -5.953 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.563 2.803 -4.352 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.586 2.764 -5.808 1.00 0.00 H new ATOM 881 N CYS A 62 5.462 2.488 -4.504 1.00 0.00 N ATOM 882 CA CYS A 62 6.147 3.660 -3.937 1.00 0.00 C ATOM 883 C CYS A 62 6.659 4.584 -5.037 1.00 0.00 C ATOM 884 O CYS A 62 6.889 4.157 -6.168 1.00 0.00 O ATOM 885 CB CYS A 62 7.318 3.216 -3.059 1.00 0.00 C ATOM 886 SG CYS A 62 7.357 3.990 -1.409 1.00 0.00 S ATOM 0 H CYS A 62 5.556 2.381 -5.514 1.00 0.00 H new ATOM 0 HA CYS A 62 5.424 4.207 -3.331 1.00 0.00 H new ATOM 0 HB2 CYS A 62 7.276 2.134 -2.938 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.250 3.443 -3.576 1.00 0.00 H new ATOM 891 N ILE A 63 6.840 5.851 -4.684 1.00 0.00 N ATOM 892 CA ILE A 63 7.332 6.862 -5.624 1.00 0.00 C ATOM 893 C ILE A 63 8.136 7.946 -4.911 1.00 0.00 C ATOM 894 O ILE A 63 7.951 8.188 -3.717 1.00 0.00 O ATOM 895 CB ILE A 63 6.181 7.559 -6.375 1.00 0.00 C ATOM 896 CG1 ILE A 63 5.094 7.984 -5.379 1.00 0.00 C ATOM 897 CG2 ILE A 63 5.627 6.659 -7.473 1.00 0.00 C ATOM 898 CD1 ILE A 63 3.807 8.455 -6.026 1.00 0.00 C ATOM 0 H ILE A 63 6.653 6.209 -3.747 1.00 0.00 H new ATOM 0 HA ILE A 63 7.964 6.324 -6.331 1.00 0.00 H new ATOM 0 HB ILE A 63 6.562 8.456 -6.862 1.00 0.00 H new ATOM 0 HG12 ILE A 63 4.871 7.143 -4.722 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.486 8.784 -4.751 1.00 0.00 H new ATOM 0 HG21 ILE A 63 4.816 7.172 -7.989 1.00 0.00 H new ATOM 0 HG22 ILE A 63 6.419 6.424 -8.185 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.250 5.736 -7.032 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.093 8.736 -5.252 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.013 9.317 -6.661 1.00 0.00 H new ATOM 0 HD13 ILE A 63 3.388 7.651 -6.631 1.00 0.00 H new ATOM 910 N PRO A 64 9.032 8.628 -5.648 1.00 0.00 N ATOM 911 CA PRO A 64 9.857 9.701 -5.109 1.00 0.00 C ATOM 912 C PRO A 64 9.182 11.063 -5.247 1.00 0.00 C ATOM 913 O PRO A 64 8.792 11.461 -6.344 1.00 0.00 O ATOM 914 CB PRO A 64 11.095 9.627 -5.994 1.00 0.00 C ATOM 915 CG PRO A 64 10.577 9.198 -7.330 1.00 0.00 C ATOM 916 CD PRO A 64 9.306 8.414 -7.081 1.00 0.00 C ATOM 0 HA PRO A 64 10.058 9.591 -4.043 1.00 0.00 H new ATOM 0 HB2 PRO A 64 11.597 10.592 -6.055 1.00 0.00 H new ATOM 0 HB3 PRO A 64 11.821 8.914 -5.602 1.00 0.00 H new ATOM 0 HG2 PRO A 64 10.379 10.063 -7.963 1.00 0.00 H new ATOM 0 HG3 PRO A 64 11.313 8.585 -7.850 1.00 0.00 H new ATOM 0 HD2 PRO A 64 8.486 8.774 -7.703 1.00 0.00 H new ATOM 0 HD3 PRO A 64 9.438 7.356 -7.309 1.00 0.00 H new ATOM 924 N TYR A 65 9.046 11.775 -4.133 1.00 0.00 N ATOM 925 CA TYR A 65 8.417 13.089 -4.144 1.00 0.00 C ATOM 926 C TYR A 65 9.243 14.083 -3.324 1.00 0.00 C ATOM 927 O TYR A 65 10.471 14.005 -3.298 1.00 0.00 O ATOM 928 CB TYR A 65 6.972 12.988 -3.626 1.00 0.00 C ATOM 929 CG TYR A 65 6.848 12.804 -2.127 1.00 0.00 C ATOM 930 CD1 TYR A 65 7.498 11.765 -1.476 1.00 0.00 C ATOM 931 CD2 TYR A 65 6.072 13.670 -1.365 1.00 0.00 C ATOM 932 CE1 TYR A 65 7.381 11.593 -0.109 1.00 0.00 C ATOM 933 CE2 TYR A 65 5.951 13.506 0.002 1.00 0.00 C ATOM 934 CZ TYR A 65 6.607 12.466 0.624 1.00 0.00 C ATOM 935 OH TYR A 65 6.488 12.298 1.985 1.00 0.00 O ATOM 0 H TYR A 65 9.362 11.465 -3.214 1.00 0.00 H new ATOM 0 HA TYR A 65 8.380 13.459 -5.168 1.00 0.00 H new ATOM 0 HB2 TYR A 65 6.434 13.891 -3.913 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.480 12.152 -4.123 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.106 11.079 -2.047 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.555 14.485 -1.850 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.894 10.779 0.382 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.346 14.189 0.579 1.00 0.00 H new ATOM 0 HH TYR A 65 5.908 12.998 2.352 1.00 0.00 H new ATOM 945 N VAL A 66 8.571 15.015 -2.662 1.00 0.00 N ATOM 946 CA VAL A 66 9.259 16.023 -1.847 1.00 0.00 C ATOM 947 C VAL A 66 9.951 15.385 -0.646 1.00 0.00 C ATOM 948 O VAL A 66 10.939 15.913 -0.136 1.00 0.00 O ATOM 949 CB VAL A 66 8.279 17.101 -1.345 1.00 0.00 C ATOM 950 CG1 VAL A 66 7.719 17.899 -2.511 1.00 0.00 C ATOM 951 CG2 VAL A 66 7.158 16.468 -0.535 1.00 0.00 C ATOM 0 H VAL A 66 7.555 15.099 -2.669 1.00 0.00 H new ATOM 0 HA VAL A 66 10.008 16.489 -2.488 1.00 0.00 H new ATOM 0 HB VAL A 66 8.823 17.786 -0.695 1.00 0.00 H new ATOM 0 HG11 VAL A 66 7.029 18.655 -2.136 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.536 18.385 -3.045 1.00 0.00 H new ATOM 0 HG13 VAL A 66 7.190 17.230 -3.189 1.00 0.00 H new ATOM 0 HG21 VAL A 66 6.476 17.245 -0.189 1.00 0.00 H new ATOM 0 HG22 VAL A 66 6.614 15.759 -1.159 1.00 0.00 H new ATOM 0 HG23 VAL A 66 7.580 15.946 0.324 1.00 0.00 H new ATOM 961 N GLU A 67 9.430 14.247 -0.199 1.00 0.00 N ATOM 962 CA GLU A 67 10.005 13.541 0.941 1.00 0.00 C ATOM 963 C GLU A 67 10.434 12.131 0.546 1.00 0.00 C ATOM 964 O GLU A 67 11.117 11.473 1.358 1.00 0.00 O ATOM 965 CB GLU A 67 8.998 13.482 2.093 1.00 0.00 C ATOM 966 CG GLU A 67 9.540 14.030 3.404 1.00 0.00 C ATOM 967 CD GLU A 67 8.487 14.081 4.494 1.00 0.00 C ATOM 968 OE1 GLU A 67 7.333 14.450 4.188 1.00 0.00 O ATOM 969 OE2 GLU A 67 8.816 13.753 5.653 1.00 0.00 O ATOM 970 OXT GLU A 67 10.083 11.698 -0.571 1.00 0.00 O ATOM 0 H GLU A 67 8.612 13.794 -0.608 1.00 0.00 H new ATOM 0 HA GLU A 67 10.888 14.089 1.271 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.107 14.044 1.815 1.00 0.00 H new ATOM 0 HB3 GLU A 67 8.689 12.447 2.242 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.372 13.410 3.737 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.936 15.032 3.239 1.00 0.00 H new TER 977 GLU A 67