USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 399 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 NoAdj-H: A 38 HIS HE2 : A 38 HIS NE2 : A 63 ZNZN :(H bumps) USER MOD NoAdj-H: A 41 HIS HE2 : A 41 HIS NE2 : A 62 ZNZN :(H bumps) USER MOD Set 1.1: A 25 HIS :FLIP no HD1:sc= 0.629 F(o=-1.4,f=1.4) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0.007 USER MOD Set 1.3: A 27 SER OG : rot 78:sc= 0.721 USER MOD Set 2.1: A 15 GLN : amide:sc= 0.623 K(o=1.1,f=-1.4) USER MOD Set 2.2: A 60 HIS : no HE2:sc= 0.483 K(o=1.1,f=-4.9!) USER MOD Set 3.1: A 14 GLN : amide:sc= 1.1 K(o=1.2,f=-0.74) USER MOD Set 3.2: A 16 ASN : amide:sc= 0.143 X(o=1.2,f=0.96) USER MOD Single : A 11 ASN : amide:sc= -0.111 X(o=-0.11,f=-0.61) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.205 X(o=-0.21,f=-0.00044) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 153:sc= -0.122 (180deg=-1.36) USER MOD Single : A 50 LYS NZ :NH3+ -141:sc= -2.29! (180deg=-5.02!) USER MOD Single : A 53 TYR OH : rot 180:sc= -0.708 USER MOD Single : A 59 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 40:sc= 0.276 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 10 -17.834 -12.267 14.129 1.00 0.00 N ATOM 2 CA GLU A 10 -17.490 -11.517 12.895 1.00 0.00 C ATOM 3 C GLU A 10 -16.206 -12.054 12.268 1.00 0.00 C ATOM 4 O GLU A 10 -15.608 -13.008 12.772 1.00 0.00 O ATOM 5 CB GLU A 10 -17.357 -10.004 13.189 1.00 0.00 C ATOM 6 CG GLU A 10 -16.435 -9.638 14.361 1.00 0.00 C ATOM 7 CD GLU A 10 -14.979 -10.037 14.151 1.00 0.00 C ATOM 8 OE1 GLU A 10 -14.340 -9.522 13.213 1.00 0.00 O ATOM 9 OE2 GLU A 10 -14.470 -10.878 14.921 1.00 0.00 O ATOM 0 HA GLU A 10 -18.302 -11.658 12.182 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.989 -9.508 12.291 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -18.350 -9.602 13.391 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.486 -8.562 14.528 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -16.806 -10.119 15.266 1.00 0.00 H new ATOM 18 N ASN A 11 -15.794 -11.432 11.168 1.00 0.00 N ATOM 19 CA ASN A 11 -14.528 -11.742 10.517 1.00 0.00 C ATOM 20 C ASN A 11 -14.121 -10.573 9.621 1.00 0.00 C ATOM 21 O ASN A 11 -14.122 -10.674 8.391 1.00 0.00 O ATOM 22 CB ASN A 11 -14.625 -13.042 9.703 1.00 0.00 C ATOM 23 CG ASN A 11 -13.310 -13.416 9.037 1.00 0.00 C ATOM 24 OD1 ASN A 11 -12.227 -13.132 9.560 1.00 0.00 O ATOM 25 ND2 ASN A 11 -13.395 -14.048 7.878 1.00 0.00 N ATOM 0 H ASN A 11 -16.329 -10.699 10.703 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.767 -11.893 11.282 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.939 -13.854 10.359 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.396 -12.932 8.940 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.546 -14.320 7.382 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.309 -14.264 7.481 1.00 0.00 H new ATOM 32 N VAL A 12 -13.815 -9.442 10.247 1.00 0.00 N ATOM 33 CA VAL A 12 -13.432 -8.240 9.513 1.00 0.00 C ATOM 34 C VAL A 12 -11.934 -8.238 9.191 1.00 0.00 C ATOM 35 O VAL A 12 -11.145 -7.501 9.788 1.00 0.00 O ATOM 36 CB VAL A 12 -13.836 -6.942 10.272 1.00 0.00 C ATOM 37 CG1 VAL A 12 -15.357 -6.820 10.344 1.00 0.00 C ATOM 38 CG2 VAL A 12 -13.230 -6.902 11.677 1.00 0.00 C ATOM 0 H VAL A 12 -13.824 -9.332 11.261 1.00 0.00 H new ATOM 0 HA VAL A 12 -13.982 -8.254 8.572 1.00 0.00 H new ATOM 0 HB VAL A 12 -13.439 -6.093 9.715 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.624 -5.908 10.877 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.767 -6.784 9.335 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -15.767 -7.682 10.871 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.533 -5.982 12.178 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.582 -7.760 12.250 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.143 -6.935 11.605 1.00 0.00 H new ATOM 48 N SER A 13 -11.538 -9.101 8.260 1.00 0.00 N ATOM 49 CA SER A 13 -10.159 -9.139 7.789 1.00 0.00 C ATOM 50 C SER A 13 -9.967 -8.053 6.730 1.00 0.00 C ATOM 51 O SER A 13 -10.141 -8.294 5.534 1.00 0.00 O ATOM 52 CB SER A 13 -9.815 -10.528 7.221 1.00 0.00 C ATOM 53 OG SER A 13 -8.437 -10.629 6.892 1.00 0.00 O ATOM 0 H SER A 13 -12.153 -9.783 7.817 1.00 0.00 H new ATOM 0 HA SER A 13 -9.484 -8.951 8.624 1.00 0.00 H new ATOM 0 HB2 SER A 13 -10.073 -11.295 7.951 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.417 -10.718 6.333 1.00 0.00 H new ATOM 0 HG SER A 13 -8.250 -11.523 6.536 1.00 0.00 H new ATOM 59 N GLN A 14 -9.654 -6.846 7.188 1.00 0.00 N ATOM 60 CA GLN A 14 -9.541 -5.691 6.307 1.00 0.00 C ATOM 61 C GLN A 14 -8.306 -4.868 6.665 1.00 0.00 C ATOM 62 O GLN A 14 -8.233 -4.282 7.747 1.00 0.00 O ATOM 63 CB GLN A 14 -10.804 -4.824 6.418 1.00 0.00 C ATOM 64 CG GLN A 14 -10.849 -3.653 5.440 1.00 0.00 C ATOM 65 CD GLN A 14 -12.046 -2.744 5.669 1.00 0.00 C ATOM 66 OE1 GLN A 14 -12.518 -2.587 6.796 1.00 0.00 O ATOM 67 NE2 GLN A 14 -12.546 -2.140 4.605 1.00 0.00 N ATOM 0 H GLN A 14 -9.473 -6.642 8.171 1.00 0.00 H new ATOM 0 HA GLN A 14 -9.439 -6.041 5.280 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -11.678 -5.454 6.254 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -10.877 -4.437 7.434 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -9.932 -3.071 5.534 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -10.879 -4.037 4.420 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -12.128 -2.294 3.687 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -13.350 -1.519 4.701 1.00 0.00 H new ATOM 76 N GLN A 15 -7.335 -4.845 5.759 1.00 0.00 N ATOM 77 CA GLN A 15 -6.129 -4.043 5.932 1.00 0.00 C ATOM 78 C GLN A 15 -6.338 -2.665 5.316 1.00 0.00 C ATOM 79 O GLN A 15 -5.935 -2.414 4.184 1.00 0.00 O ATOM 80 CB GLN A 15 -4.921 -4.742 5.288 1.00 0.00 C ATOM 81 CG GLN A 15 -4.559 -6.074 5.939 1.00 0.00 C ATOM 82 CD GLN A 15 -4.061 -5.917 7.368 1.00 0.00 C ATOM 83 OE1 GLN A 15 -3.455 -4.904 7.722 1.00 0.00 O ATOM 84 NE2 GLN A 15 -4.317 -6.914 8.200 1.00 0.00 N ATOM 0 H GLN A 15 -7.360 -5.378 4.890 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.928 -3.930 6.997 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.131 -4.910 4.232 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.059 -4.077 5.339 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.433 -6.725 5.933 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.791 -6.567 5.344 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.821 -7.737 7.870 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.010 -6.859 9.171 1.00 0.00 H new ATOM 93 N ASN A 16 -6.987 -1.782 6.065 1.00 0.00 N ATOM 94 CA ASN A 16 -7.352 -0.466 5.552 1.00 0.00 C ATOM 95 C ASN A 16 -6.113 0.320 5.158 1.00 0.00 C ATOM 96 O ASN A 16 -5.097 0.284 5.847 1.00 0.00 O ATOM 97 CB ASN A 16 -8.174 0.324 6.582 1.00 0.00 C ATOM 98 CG ASN A 16 -9.626 -0.119 6.651 1.00 0.00 C ATOM 99 OD1 ASN A 16 -10.482 0.417 5.941 1.00 0.00 O ATOM 100 ND2 ASN A 16 -9.916 -1.090 7.504 1.00 0.00 N ATOM 0 H ASN A 16 -7.272 -1.953 7.030 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.969 -0.616 4.666 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.718 0.211 7.566 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.135 1.384 6.333 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.877 -1.421 7.592 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.179 -1.506 8.073 1.00 0.00 H new ATOM 107 N CYS A 17 -6.209 1.024 4.038 1.00 0.00 N ATOM 108 CA CYS A 17 -5.104 1.822 3.528 1.00 0.00 C ATOM 109 C CYS A 17 -4.861 3.059 4.391 1.00 0.00 C ATOM 110 O CYS A 17 -5.656 3.998 4.361 1.00 0.00 O ATOM 111 CB CYS A 17 -5.391 2.278 2.098 1.00 0.00 C ATOM 112 SG CYS A 17 -4.214 3.532 1.500 1.00 0.00 S ATOM 0 H CYS A 17 -7.050 1.058 3.461 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.216 1.191 3.551 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.361 1.414 1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.402 2.683 2.048 1.00 0.00 H new ATOM 117 N PRO A 18 -3.739 3.102 5.135 1.00 0.00 N ATOM 118 CA PRO A 18 -3.348 4.285 5.902 1.00 0.00 C ATOM 119 C PRO A 18 -2.800 5.374 4.981 1.00 0.00 C ATOM 120 O PRO A 18 -2.657 6.532 5.372 1.00 0.00 O ATOM 121 CB PRO A 18 -2.249 3.776 6.860 1.00 0.00 C ATOM 122 CG PRO A 18 -2.151 2.296 6.641 1.00 0.00 C ATOM 123 CD PRO A 18 -2.778 2.003 5.305 1.00 0.00 C ATOM 0 HA PRO A 18 -4.189 4.731 6.433 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.296 4.263 6.653 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.503 4.000 7.896 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.110 1.973 6.657 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.665 1.754 7.435 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.036 1.990 4.507 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.272 1.031 5.297 1.00 0.00 H new ATOM 131 N ILE A 19 -2.512 4.982 3.741 1.00 0.00 N ATOM 132 CA ILE A 19 -1.911 5.882 2.761 1.00 0.00 C ATOM 133 C ILE A 19 -2.877 7.015 2.396 1.00 0.00 C ATOM 134 O ILE A 19 -2.443 8.100 2.023 1.00 0.00 O ATOM 135 CB ILE A 19 -1.480 5.128 1.465 1.00 0.00 C ATOM 136 CG1 ILE A 19 -0.817 3.780 1.807 1.00 0.00 C ATOM 137 CG2 ILE A 19 -0.530 5.991 0.631 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.414 3.892 2.683 1.00 0.00 C ATOM 0 H ILE A 19 -2.687 4.040 3.391 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.019 6.302 3.225 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.376 4.929 0.878 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.548 3.146 2.309 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.543 3.278 0.879 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.240 5.448 -0.269 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.032 6.917 0.350 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.359 6.223 1.217 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.816 2.897 2.874 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.167 4.497 2.177 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.146 4.363 3.629 1.00 0.00 H new ATOM 150 N CYS A 20 -4.188 6.763 2.516 1.00 0.00 N ATOM 151 CA CYS A 20 -5.195 7.774 2.163 1.00 0.00 C ATOM 152 C CYS A 20 -6.577 7.412 2.714 1.00 0.00 C ATOM 153 O CYS A 20 -7.587 7.919 2.229 1.00 0.00 O ATOM 154 CB CYS A 20 -5.290 7.924 0.639 1.00 0.00 C ATOM 155 SG CYS A 20 -6.067 6.500 -0.188 1.00 0.00 S ATOM 0 H CYS A 20 -4.573 5.880 2.850 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.877 8.715 2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.859 8.824 0.406 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.288 8.067 0.233 1.00 0.00 H new ATOM 160 N LEU A 21 -6.617 6.544 3.731 1.00 0.00 N ATOM 161 CA LEU A 21 -7.884 6.079 4.314 1.00 0.00 C ATOM 162 C LEU A 21 -8.794 5.462 3.243 1.00 0.00 C ATOM 163 O LEU A 21 -9.600 6.158 2.622 1.00 0.00 O ATOM 164 CB LEU A 21 -8.609 7.230 5.035 1.00 0.00 C ATOM 165 CG LEU A 21 -7.836 7.872 6.200 1.00 0.00 C ATOM 166 CD1 LEU A 21 -8.637 9.021 6.814 1.00 0.00 C ATOM 167 CD2 LEU A 21 -7.490 6.826 7.258 1.00 0.00 C ATOM 0 H LEU A 21 -5.786 6.148 4.169 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.648 5.306 5.045 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.840 8.005 4.304 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.560 6.856 5.415 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.905 8.280 5.808 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.072 9.460 7.636 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.824 9.781 6.055 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.588 8.642 7.189 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.944 7.300 8.073 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.407 6.383 7.645 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.872 6.047 6.811 1.00 0.00 H new ATOM 179 N GLU A 22 -8.652 4.156 3.030 1.00 0.00 N ATOM 180 CA GLU A 22 -9.443 3.425 2.033 1.00 0.00 C ATOM 181 C GLU A 22 -9.499 1.943 2.374 1.00 0.00 C ATOM 182 O GLU A 22 -8.788 1.474 3.264 1.00 0.00 O ATOM 183 CB GLU A 22 -8.863 3.574 0.616 1.00 0.00 C ATOM 184 CG GLU A 22 -9.231 4.867 -0.098 1.00 0.00 C ATOM 185 CD GLU A 22 -8.884 4.818 -1.575 1.00 0.00 C ATOM 186 OE1 GLU A 22 -9.727 4.367 -2.374 1.00 0.00 O ATOM 187 OE2 GLU A 22 -7.760 5.215 -1.941 1.00 0.00 O ATOM 0 H GLU A 22 -7.989 3.573 3.540 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.444 3.856 2.053 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.777 3.506 0.676 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.202 2.733 0.011 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.299 5.054 0.018 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.708 5.701 0.370 1.00 0.00 H new ATOM 194 N ASP A 23 -10.324 1.217 1.636 1.00 0.00 N ATOM 195 CA ASP A 23 -10.424 -0.234 1.765 1.00 0.00 C ATOM 196 C ASP A 23 -9.333 -0.932 0.955 1.00 0.00 C ATOM 197 O ASP A 23 -8.927 -0.449 -0.107 1.00 0.00 O ATOM 198 CB ASP A 23 -11.801 -0.715 1.291 1.00 0.00 C ATOM 199 CG ASP A 23 -11.845 -2.216 1.036 1.00 0.00 C ATOM 200 OD1 ASP A 23 -11.762 -2.990 2.009 1.00 0.00 O ATOM 201 OD2 ASP A 23 -11.970 -2.622 -0.140 1.00 0.00 O ATOM 0 H ASP A 23 -10.944 1.614 0.930 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.293 -0.487 2.817 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.549 -0.456 2.040 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.070 -0.187 0.376 1.00 0.00 H new ATOM 206 N ILE A 24 -8.853 -2.054 1.479 1.00 0.00 N ATOM 207 CA ILE A 24 -7.916 -2.910 0.781 1.00 0.00 C ATOM 208 C ILE A 24 -8.300 -4.370 1.007 1.00 0.00 C ATOM 209 O ILE A 24 -8.218 -4.880 2.129 1.00 0.00 O ATOM 210 CB ILE A 24 -6.466 -2.659 1.259 1.00 0.00 C ATOM 211 CG1 ILE A 24 -5.921 -1.340 0.684 1.00 0.00 C ATOM 212 CG2 ILE A 24 -5.559 -3.830 0.905 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.512 -1.017 1.128 1.00 0.00 C ATOM 0 H ILE A 24 -9.108 -2.393 2.407 1.00 0.00 H new ATOM 0 HA ILE A 24 -7.960 -2.680 -0.283 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.481 -2.571 2.345 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.946 -1.391 -0.405 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.581 -0.525 0.980 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.547 -3.625 1.253 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.931 -4.736 1.384 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.549 -3.969 -0.176 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.197 -0.073 0.682 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.483 -0.933 2.214 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.838 -1.812 0.808 1.00 0.00 H new ATOM 225 N HIS A 25 -8.749 -5.027 -0.056 1.00 0.00 N ATOM 226 CA HIS A 25 -9.148 -6.429 0.013 1.00 0.00 C ATOM 227 C HIS A 25 -7.906 -7.322 -0.045 1.00 0.00 C ATOM 228 O HIS A 25 -6.899 -6.955 -0.650 1.00 0.00 O ATOM 229 CB HIS A 25 -10.114 -6.757 -1.140 1.00 0.00 C ATOM 230 CG HIS A 25 -10.905 -8.021 -0.952 1.00 0.00 C ATOM 231 ND1 HIS A 25 -10.591 -9.315 -1.206 1.00 0.00 N flip ATOM 232 CD2 HIS A 25 -12.194 -8.036 -0.468 1.00 0.00 C flip ATOM 233 CE1 HIS A 25 -11.684 -10.075 -0.875 1.00 0.00 C flip ATOM 234 NE2 HIS A 25 -12.636 -9.277 -0.429 1.00 0.00 N flip ATOM 0 H HIS A 25 -8.846 -4.609 -0.981 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.664 -6.615 0.955 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.807 -5.925 -1.264 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.542 -6.836 -2.065 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -12.756 -7.165 -0.167 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -11.754 -11.149 -0.965 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -13.558 -9.571 -0.108 1.00 0.00 H new ATOM 243 N THR A 26 -7.989 -8.496 0.576 1.00 0.00 N ATOM 244 CA THR A 26 -6.865 -9.433 0.655 1.00 0.00 C ATOM 245 C THR A 26 -6.339 -9.844 -0.728 1.00 0.00 C ATOM 246 O THR A 26 -5.219 -10.353 -0.851 1.00 0.00 O ATOM 247 CB THR A 26 -7.286 -10.691 1.446 1.00 0.00 C ATOM 248 OG1 THR A 26 -8.563 -11.145 0.976 1.00 0.00 O ATOM 249 CG2 THR A 26 -7.364 -10.403 2.944 1.00 0.00 C ATOM 0 H THR A 26 -8.835 -8.827 1.039 1.00 0.00 H new ATOM 0 HA THR A 26 -6.054 -8.918 1.170 1.00 0.00 H new ATOM 0 HB THR A 26 -6.534 -11.464 1.287 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.830 -11.944 1.476 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.663 -11.308 3.473 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.388 -10.078 3.303 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.097 -9.617 3.126 1.00 0.00 H new ATOM 257 N SER A 27 -7.147 -9.626 -1.760 1.00 0.00 N ATOM 258 CA SER A 27 -6.767 -9.955 -3.127 1.00 0.00 C ATOM 259 C SER A 27 -5.607 -9.075 -3.599 1.00 0.00 C ATOM 260 O SER A 27 -5.815 -7.942 -4.045 1.00 0.00 O ATOM 261 CB SER A 27 -7.973 -9.791 -4.054 1.00 0.00 C ATOM 262 OG SER A 27 -9.081 -10.538 -3.574 1.00 0.00 O ATOM 0 H SER A 27 -8.078 -9.219 -1.673 1.00 0.00 H new ATOM 0 HA SER A 27 -6.434 -10.993 -3.155 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.242 -8.737 -4.125 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.713 -10.122 -5.059 1.00 0.00 H new ATOM 0 HG SER A 27 -9.502 -10.058 -2.830 1.00 0.00 H new ATOM 268 N ARG A 28 -4.387 -9.604 -3.507 1.00 0.00 N ATOM 269 CA ARG A 28 -3.192 -8.855 -3.907 1.00 0.00 C ATOM 270 C ARG A 28 -3.026 -8.842 -5.429 1.00 0.00 C ATOM 271 O ARG A 28 -1.981 -8.451 -5.952 1.00 0.00 O ATOM 272 CB ARG A 28 -1.919 -9.403 -3.231 1.00 0.00 C ATOM 273 CG ARG A 28 -1.556 -10.851 -3.567 1.00 0.00 C ATOM 274 CD ARG A 28 -2.339 -11.859 -2.731 1.00 0.00 C ATOM 275 NE ARG A 28 -1.861 -13.225 -2.951 1.00 0.00 N ATOM 276 CZ ARG A 28 -2.490 -14.328 -2.540 1.00 0.00 C ATOM 277 NH1 ARG A 28 -3.667 -14.253 -1.924 1.00 0.00 N ATOM 278 NH2 ARG A 28 -1.943 -15.512 -2.769 1.00 0.00 N ATOM 0 H ARG A 28 -4.199 -10.545 -3.161 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.334 -7.829 -3.569 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.080 -8.765 -3.508 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.040 -9.320 -2.151 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.747 -11.034 -4.624 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.489 -11.001 -3.406 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.248 -11.606 -1.675 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.398 -11.798 -2.983 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.982 -13.342 -3.456 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.100 -13.344 -1.760 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.136 -15.104 -1.615 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.049 -15.575 -3.256 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.416 -16.361 -2.459 1.00 0.00 H new ATOM 292 N VAL A 29 -4.065 -9.277 -6.137 1.00 0.00 N ATOM 293 CA VAL A 29 -4.103 -9.167 -7.588 1.00 0.00 C ATOM 294 C VAL A 29 -4.364 -7.714 -7.983 1.00 0.00 C ATOM 295 O VAL A 29 -3.699 -7.161 -8.862 1.00 0.00 O ATOM 296 CB VAL A 29 -5.201 -10.072 -8.199 1.00 0.00 C ATOM 297 CG1 VAL A 29 -5.135 -10.048 -9.724 1.00 0.00 C ATOM 298 CG2 VAL A 29 -5.083 -11.501 -7.669 1.00 0.00 C ATOM 0 H VAL A 29 -4.892 -9.709 -5.726 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.139 -9.495 -7.976 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.172 -9.680 -7.897 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -5.915 -10.691 -10.132 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.283 -9.028 -10.079 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.160 -10.408 -10.052 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.864 -12.119 -8.112 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.106 -11.907 -7.932 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.194 -11.497 -6.585 1.00 0.00 H new ATOM 308 N VAL A 30 -5.332 -7.095 -7.307 1.00 0.00 N ATOM 309 CA VAL A 30 -5.665 -5.694 -7.546 1.00 0.00 C ATOM 310 C VAL A 30 -4.790 -4.791 -6.675 1.00 0.00 C ATOM 311 O VAL A 30 -4.239 -3.794 -7.153 1.00 0.00 O ATOM 312 CB VAL A 30 -7.172 -5.406 -7.281 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.576 -5.798 -5.860 1.00 0.00 C ATOM 314 CG2 VAL A 30 -7.503 -3.937 -7.558 1.00 0.00 C ATOM 0 H VAL A 30 -5.899 -7.544 -6.588 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.470 -5.479 -8.597 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.751 -6.022 -7.969 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.634 -5.583 -5.710 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.397 -6.863 -5.712 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.985 -5.228 -5.143 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.561 -3.760 -7.366 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.904 -3.300 -6.907 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.279 -3.704 -8.599 1.00 0.00 H new ATOM 324 N ALA A 31 -4.647 -5.159 -5.404 1.00 0.00 N ATOM 325 CA ALA A 31 -3.807 -4.415 -4.476 1.00 0.00 C ATOM 326 C ALA A 31 -2.346 -4.807 -4.668 1.00 0.00 C ATOM 327 O ALA A 31 -1.962 -5.944 -4.395 1.00 0.00 O ATOM 328 CB ALA A 31 -4.247 -4.667 -3.035 1.00 0.00 C ATOM 0 H ALA A 31 -5.106 -5.973 -4.994 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.913 -3.350 -4.682 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.608 -4.103 -2.356 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.282 -4.348 -2.909 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.166 -5.731 -2.810 1.00 0.00 H new ATOM 334 N HIS A 32 -1.540 -3.866 -5.152 1.00 0.00 N ATOM 335 CA HIS A 32 -0.125 -4.118 -5.408 1.00 0.00 C ATOM 336 C HIS A 32 0.588 -4.497 -4.113 1.00 0.00 C ATOM 337 O HIS A 32 0.440 -3.823 -3.091 1.00 0.00 O ATOM 338 CB HIS A 32 0.542 -2.884 -6.038 1.00 0.00 C ATOM 339 CG HIS A 32 1.991 -3.085 -6.392 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.430 -3.278 -7.683 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.102 -3.115 -5.617 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.742 -3.418 -7.686 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.175 -3.323 -6.445 1.00 0.00 N ATOM 0 H HIS A 32 -1.844 -2.918 -5.376 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.047 -4.948 -6.110 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.006 -2.607 -6.938 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.461 -2.046 -5.345 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.136 -2.997 -4.544 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.357 -3.583 -8.558 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.149 -3.393 -6.149 1.00 0.00 H new ATOM 352 N VAL A 33 1.352 -5.581 -4.162 1.00 0.00 N ATOM 353 CA VAL A 33 2.101 -6.045 -3.004 1.00 0.00 C ATOM 354 C VAL A 33 3.462 -5.350 -2.916 1.00 0.00 C ATOM 355 O VAL A 33 4.266 -5.405 -3.850 1.00 0.00 O ATOM 356 CB VAL A 33 2.288 -7.587 -3.031 1.00 0.00 C ATOM 357 CG1 VAL A 33 2.964 -8.043 -4.324 1.00 0.00 C ATOM 358 CG2 VAL A 33 3.071 -8.061 -1.806 1.00 0.00 C ATOM 0 H VAL A 33 1.469 -6.157 -4.996 1.00 0.00 H new ATOM 0 HA VAL A 33 1.521 -5.787 -2.118 1.00 0.00 H new ATOM 0 HB VAL A 33 1.299 -8.043 -2.999 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.080 -9.127 -4.311 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.350 -7.754 -5.177 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.944 -7.574 -4.407 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.190 -9.144 -1.847 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.053 -7.588 -1.797 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.529 -7.789 -0.900 1.00 0.00 H new ATOM 368 N LEU A 34 3.686 -4.655 -1.809 1.00 0.00 N ATOM 369 CA LEU A 34 4.985 -4.057 -1.513 1.00 0.00 C ATOM 370 C LEU A 34 5.974 -5.139 -1.078 1.00 0.00 C ATOM 371 O LEU A 34 5.571 -6.159 -0.515 1.00 0.00 O ATOM 372 CB LEU A 34 4.869 -3.009 -0.394 1.00 0.00 C ATOM 373 CG LEU A 34 4.153 -1.699 -0.754 1.00 0.00 C ATOM 374 CD1 LEU A 34 4.044 -0.806 0.479 1.00 0.00 C ATOM 375 CD2 LEU A 34 4.888 -0.969 -1.881 1.00 0.00 C ATOM 0 H LEU A 34 2.978 -4.489 -1.093 1.00 0.00 H new ATOM 0 HA LEU A 34 5.341 -3.569 -2.420 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.345 -3.464 0.447 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.874 -2.765 -0.049 1.00 0.00 H new ATOM 0 HG LEU A 34 3.149 -1.939 -1.105 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.535 0.120 0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.477 -1.323 1.253 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.042 -0.577 0.852 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.362 -0.044 -2.119 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.904 -0.737 -1.562 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.921 -1.605 -2.766 1.00 0.00 H new ATOM 387 N PRO A 35 7.284 -4.912 -1.289 1.00 0.00 N ATOM 388 CA PRO A 35 8.319 -5.881 -0.909 1.00 0.00 C ATOM 389 C PRO A 35 8.393 -6.063 0.609 1.00 0.00 C ATOM 390 O PRO A 35 8.921 -7.059 1.105 1.00 0.00 O ATOM 391 CB PRO A 35 9.617 -5.267 -1.463 1.00 0.00 C ATOM 392 CG PRO A 35 9.330 -3.808 -1.599 1.00 0.00 C ATOM 393 CD PRO A 35 7.859 -3.697 -1.905 1.00 0.00 C ATOM 0 HA PRO A 35 8.121 -6.877 -1.304 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.455 -5.443 -0.789 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.883 -5.708 -2.424 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.578 -3.275 -0.681 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.928 -3.366 -2.396 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.428 -2.790 -1.481 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.674 -3.666 -2.979 1.00 0.00 H new ATOM 401 N CYS A 36 7.829 -5.101 1.340 1.00 0.00 N ATOM 402 CA CYS A 36 7.829 -5.136 2.801 1.00 0.00 C ATOM 403 C CYS A 36 6.573 -5.850 3.317 1.00 0.00 C ATOM 404 O CYS A 36 6.285 -5.841 4.516 1.00 0.00 O ATOM 405 CB CYS A 36 7.924 -3.706 3.353 1.00 0.00 C ATOM 406 SG CYS A 36 8.170 -3.579 5.156 1.00 0.00 S ATOM 0 H CYS A 36 7.365 -4.285 0.941 1.00 0.00 H new ATOM 0 HA CYS A 36 8.696 -5.697 3.149 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.748 -3.196 2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.012 -3.171 3.089 1.00 0.00 H new ATOM 411 N GLY A 37 5.823 -6.463 2.394 1.00 0.00 N ATOM 412 CA GLY A 37 4.704 -7.320 2.766 1.00 0.00 C ATOM 413 C GLY A 37 3.395 -6.576 2.978 1.00 0.00 C ATOM 414 O GLY A 37 2.490 -7.091 3.634 1.00 0.00 O ATOM 0 H GLY A 37 5.974 -6.379 1.389 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.561 -8.070 1.988 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.958 -7.854 3.682 1.00 0.00 H new ATOM 418 N HIS A 38 3.288 -5.362 2.446 1.00 0.00 N ATOM 419 CA HIS A 38 2.042 -4.590 2.557 1.00 0.00 C ATOM 420 C HIS A 38 1.276 -4.597 1.246 1.00 0.00 C ATOM 421 O HIS A 38 1.856 -4.818 0.188 1.00 0.00 O ATOM 422 CB HIS A 38 2.318 -3.146 2.957 1.00 0.00 C ATOM 423 CG HIS A 38 3.182 -3.014 4.155 1.00 0.00 C ATOM 424 ND1 HIS A 38 2.910 -3.582 5.378 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.353 -2.364 4.292 1.00 0.00 C ATOM 426 CE1 HIS A 38 3.909 -3.261 6.204 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.810 -2.520 5.585 1.00 0.00 N ATOM 0 H HIS A 38 4.037 -4.891 1.938 1.00 0.00 H new ATOM 0 HA HIS A 38 1.442 -5.068 3.331 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.790 -2.631 2.121 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.370 -2.643 3.147 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.093 -4.146 5.612 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.855 -1.809 3.514 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.972 -3.566 7.238 1.00 0.00 H new ATOM 435 N LEU A 39 -0.026 -4.362 1.327 1.00 0.00 N ATOM 436 CA LEU A 39 -0.869 -4.239 0.154 1.00 0.00 C ATOM 437 C LEU A 39 -1.400 -2.814 0.029 1.00 0.00 C ATOM 438 O LEU A 39 -1.663 -2.150 1.035 1.00 0.00 O ATOM 439 CB LEU A 39 -2.027 -5.232 0.253 1.00 0.00 C ATOM 440 CG LEU A 39 -1.611 -6.709 0.227 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.828 -7.621 0.381 1.00 0.00 C ATOM 442 CD2 LEU A 39 -0.849 -7.025 -1.056 1.00 0.00 C ATOM 0 H LEU A 39 -0.525 -4.252 2.210 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.280 -4.463 -0.736 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.575 -5.039 1.175 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.716 -5.048 -0.571 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.948 -6.894 1.072 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.507 -8.663 0.359 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.321 -7.413 1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.525 -7.439 -0.437 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.561 -8.076 -1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.486 -6.821 -1.917 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.045 -6.404 -1.110 1.00 0.00 H new ATOM 454 N LEU A 40 -1.516 -2.340 -1.207 1.00 0.00 N ATOM 455 CA LEU A 40 -2.096 -1.030 -1.497 1.00 0.00 C ATOM 456 C LEU A 40 -2.567 -0.964 -2.946 1.00 0.00 C ATOM 457 O LEU A 40 -1.989 -1.607 -3.822 1.00 0.00 O ATOM 458 CB LEU A 40 -1.103 0.122 -1.200 1.00 0.00 C ATOM 459 CG LEU A 40 0.401 -0.223 -1.246 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.808 -0.776 -2.607 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.234 1.009 -0.894 1.00 0.00 C ATOM 0 H LEU A 40 -1.212 -2.851 -2.036 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.954 -0.901 -0.837 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.289 0.923 -1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.330 0.519 -0.210 1.00 0.00 H new ATOM 0 HG LEU A 40 0.590 -1.002 -0.507 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.873 -1.007 -2.602 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.241 -1.683 -2.816 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.602 -0.034 -3.378 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.293 0.754 -0.929 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.028 1.804 -1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.976 1.348 0.109 1.00 0.00 H new ATOM 473 N HIS A 41 -3.630 -0.200 -3.190 1.00 0.00 N ATOM 474 CA HIS A 41 -4.117 0.011 -4.552 1.00 0.00 C ATOM 475 C HIS A 41 -3.018 0.622 -5.424 1.00 0.00 C ATOM 476 O HIS A 41 -2.152 1.352 -4.924 1.00 0.00 O ATOM 477 CB HIS A 41 -5.393 0.882 -4.581 1.00 0.00 C ATOM 478 CG HIS A 41 -5.643 1.680 -3.342 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.307 1.200 -2.244 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.279 2.942 -3.035 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.321 2.164 -1.322 1.00 0.00 C ATOM 482 NE2 HIS A 41 -5.701 3.252 -1.747 1.00 0.00 N ATOM 0 H HIS A 41 -4.167 0.280 -2.468 1.00 0.00 H new ATOM 0 HA HIS A 41 -4.385 -0.963 -4.960 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.329 1.565 -5.428 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -6.252 0.235 -4.758 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -6.717 0.271 -2.149 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -4.741 3.611 -3.691 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -6.781 2.068 -0.350 1.00 0.00 H new ATOM 490 N ARG A 42 -3.088 0.336 -6.726 1.00 0.00 N ATOM 491 CA ARG A 42 -2.017 0.652 -7.681 1.00 0.00 C ATOM 492 C ARG A 42 -1.520 2.093 -7.533 1.00 0.00 C ATOM 493 O ARG A 42 -0.336 2.324 -7.281 1.00 0.00 O ATOM 494 CB ARG A 42 -2.513 0.412 -9.116 1.00 0.00 C ATOM 495 CG ARG A 42 -3.023 -1.007 -9.367 1.00 0.00 C ATOM 496 CD ARG A 42 -1.922 -2.052 -9.210 1.00 0.00 C ATOM 497 NE ARG A 42 -2.434 -3.414 -9.394 1.00 0.00 N ATOM 498 CZ ARG A 42 -2.163 -4.184 -10.452 1.00 0.00 C ATOM 499 NH1 ARG A 42 -1.388 -3.728 -11.430 1.00 0.00 N ATOM 500 NH2 ARG A 42 -2.667 -5.409 -10.529 1.00 0.00 N ATOM 0 H ARG A 42 -3.893 -0.124 -7.152 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.176 -0.007 -7.465 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.313 1.119 -9.336 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.700 0.623 -9.811 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.833 -1.228 -8.672 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.440 -1.069 -10.372 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.132 -1.859 -9.936 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.474 -1.963 -8.220 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.037 -3.799 -8.667 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.998 -2.787 -11.375 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.183 -4.319 -12.236 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.262 -5.764 -9.780 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.460 -5.996 -11.337 1.00 0.00 H new ATOM 514 N THR A 43 -2.435 3.047 -7.669 1.00 0.00 N ATOM 515 CA THR A 43 -2.095 4.466 -7.589 1.00 0.00 C ATOM 516 C THR A 43 -1.342 4.788 -6.294 1.00 0.00 C ATOM 517 O THR A 43 -0.360 5.536 -6.295 1.00 0.00 O ATOM 518 CB THR A 43 -3.376 5.327 -7.670 1.00 0.00 C ATOM 519 OG1 THR A 43 -4.165 4.900 -8.790 1.00 0.00 O ATOM 520 CG2 THR A 43 -3.042 6.811 -7.813 1.00 0.00 C ATOM 0 H THR A 43 -3.424 2.863 -7.836 1.00 0.00 H new ATOM 0 HA THR A 43 -1.444 4.699 -8.432 1.00 0.00 H new ATOM 0 HB THR A 43 -3.937 5.196 -6.744 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.979 5.443 -8.843 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.965 7.388 -7.867 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.460 7.138 -6.951 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.462 6.967 -8.723 1.00 0.00 H new ATOM 528 N CYS A 44 -1.783 4.177 -5.199 1.00 0.00 N ATOM 529 CA CYS A 44 -1.216 4.453 -3.879 1.00 0.00 C ATOM 530 C CYS A 44 0.180 3.857 -3.749 1.00 0.00 C ATOM 531 O CYS A 44 0.992 4.332 -2.954 1.00 0.00 O ATOM 532 CB CYS A 44 -2.137 3.913 -2.784 1.00 0.00 C ATOM 533 SG CYS A 44 -2.736 5.176 -1.625 1.00 0.00 S ATOM 0 H CYS A 44 -2.533 3.486 -5.198 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.131 5.533 -3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.995 3.429 -3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.605 3.145 -2.223 1.00 0.00 H new ATOM 538 N TYR A 45 0.454 2.810 -4.528 1.00 0.00 N ATOM 539 CA TYR A 45 1.792 2.237 -4.590 1.00 0.00 C ATOM 540 C TYR A 45 2.762 3.293 -5.101 1.00 0.00 C ATOM 541 O TYR A 45 3.835 3.498 -4.532 1.00 0.00 O ATOM 542 CB TYR A 45 1.809 1.000 -5.503 1.00 0.00 C ATOM 543 CG TYR A 45 3.195 0.605 -5.988 1.00 0.00 C ATOM 544 CD1 TYR A 45 4.155 0.128 -5.102 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.547 0.723 -7.331 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.419 -0.224 -5.537 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.808 0.374 -7.770 1.00 0.00 C ATOM 548 CZ TYR A 45 5.740 -0.098 -6.870 1.00 0.00 C ATOM 549 OH TYR A 45 7.000 -0.445 -7.307 1.00 0.00 O ATOM 0 H TYR A 45 -0.233 2.345 -5.122 1.00 0.00 H new ATOM 0 HA TYR A 45 2.096 1.919 -3.593 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.371 0.159 -4.966 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.174 1.191 -6.368 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.908 0.031 -4.055 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.821 1.094 -8.040 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.151 -0.596 -4.835 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.064 0.470 -8.815 1.00 0.00 H new ATOM 0 HH TYR A 45 7.063 -0.298 -8.274 1.00 0.00 H new ATOM 559 N GLU A 46 2.354 3.967 -6.170 1.00 0.00 N ATOM 560 CA GLU A 46 3.132 5.054 -6.740 1.00 0.00 C ATOM 561 C GLU A 46 3.310 6.172 -5.715 1.00 0.00 C ATOM 562 O GLU A 46 4.431 6.602 -5.447 1.00 0.00 O ATOM 563 CB GLU A 46 2.446 5.594 -8.004 1.00 0.00 C ATOM 564 CG GLU A 46 2.347 4.571 -9.132 1.00 0.00 C ATOM 565 CD GLU A 46 1.595 5.099 -10.346 1.00 0.00 C ATOM 566 OE1 GLU A 46 2.119 6.011 -11.027 1.00 0.00 O ATOM 567 OE2 GLU A 46 0.476 4.611 -10.625 1.00 0.00 O ATOM 0 H GLU A 46 1.481 3.775 -6.661 1.00 0.00 H new ATOM 0 HA GLU A 46 4.116 4.673 -7.014 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.443 5.935 -7.745 1.00 0.00 H new ATOM 0 HB3 GLU A 46 2.996 6.464 -8.362 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.351 4.273 -9.434 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.846 3.676 -8.762 1.00 0.00 H new ATOM 574 N GLU A 47 2.198 6.608 -5.120 1.00 0.00 N ATOM 575 CA GLU A 47 2.208 7.717 -4.163 1.00 0.00 C ATOM 576 C GLU A 47 3.195 7.468 -3.023 1.00 0.00 C ATOM 577 O GLU A 47 4.103 8.274 -2.788 1.00 0.00 O ATOM 578 CB GLU A 47 0.808 7.930 -3.576 1.00 0.00 C ATOM 579 CG GLU A 47 -0.261 8.244 -4.612 1.00 0.00 C ATOM 580 CD GLU A 47 -1.620 8.492 -3.980 1.00 0.00 C ATOM 581 OE1 GLU A 47 -1.897 9.653 -3.604 1.00 0.00 O ATOM 582 OE2 GLU A 47 -2.407 7.529 -3.845 1.00 0.00 O ATOM 0 H GLU A 47 1.274 6.208 -5.285 1.00 0.00 H new ATOM 0 HA GLU A 47 2.521 8.609 -4.706 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.516 7.034 -3.029 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.849 8.746 -2.854 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.037 9.123 -5.184 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.336 7.416 -5.316 1.00 0.00 H new ATOM 589 N MET A 48 3.024 6.338 -2.338 1.00 0.00 N ATOM 590 CA MET A 48 3.834 6.015 -1.165 1.00 0.00 C ATOM 591 C MET A 48 5.304 5.864 -1.547 1.00 0.00 C ATOM 592 O MET A 48 6.192 6.385 -0.867 1.00 0.00 O ATOM 593 CB MET A 48 3.348 4.713 -0.509 1.00 0.00 C ATOM 594 CG MET A 48 4.024 4.411 0.828 1.00 0.00 C ATOM 595 SD MET A 48 4.245 2.645 1.116 1.00 0.00 S ATOM 596 CE MET A 48 5.453 2.266 -0.154 1.00 0.00 C ATOM 0 H MET A 48 2.330 5.630 -2.576 1.00 0.00 H new ATOM 0 HA MET A 48 3.729 6.836 -0.456 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.270 4.773 -0.356 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.527 3.883 -1.193 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.996 4.904 0.858 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.427 4.834 1.636 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.046 1.405 0.154 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.940 2.038 -1.088 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.108 3.124 -0.300 1.00 0.00 H new ATOM 606 N LEU A 49 5.550 5.149 -2.645 1.00 0.00 N ATOM 607 CA LEU A 49 6.908 4.881 -3.106 1.00 0.00 C ATOM 608 C LEU A 49 7.612 6.184 -3.500 1.00 0.00 C ATOM 609 O LEU A 49 8.821 6.332 -3.304 1.00 0.00 O ATOM 610 CB LEU A 49 6.877 3.894 -4.285 1.00 0.00 C ATOM 611 CG LEU A 49 8.250 3.525 -4.877 1.00 0.00 C ATOM 612 CD1 LEU A 49 9.119 2.812 -3.841 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.086 2.669 -6.132 1.00 0.00 C ATOM 0 H LEU A 49 4.821 4.744 -3.233 1.00 0.00 H new ATOM 0 HA LEU A 49 7.474 4.430 -2.291 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.384 2.979 -3.957 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.262 4.321 -5.077 1.00 0.00 H new ATOM 0 HG LEU A 49 8.755 4.449 -5.160 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.083 2.562 -4.284 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.273 3.466 -2.983 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.622 1.898 -3.516 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.068 2.420 -6.534 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.554 1.752 -5.880 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.519 3.224 -6.879 1.00 0.00 H new ATOM 625 N LYS A 50 6.845 7.131 -4.039 1.00 0.00 N ATOM 626 CA LYS A 50 7.373 8.449 -4.392 1.00 0.00 C ATOM 627 C LYS A 50 7.753 9.230 -3.138 1.00 0.00 C ATOM 628 O LYS A 50 8.861 9.757 -3.031 1.00 0.00 O ATOM 629 CB LYS A 50 6.336 9.244 -5.197 1.00 0.00 C ATOM 630 CG LYS A 50 6.125 8.737 -6.619 1.00 0.00 C ATOM 631 CD LYS A 50 4.943 9.421 -7.314 1.00 0.00 C ATOM 632 CE LYS A 50 5.182 10.909 -7.578 1.00 0.00 C ATOM 633 NZ LYS A 50 5.227 11.714 -6.326 1.00 0.00 N ATOM 0 H LYS A 50 5.853 7.010 -4.241 1.00 0.00 H new ATOM 0 HA LYS A 50 8.264 8.303 -5.002 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.383 9.216 -4.668 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.647 10.288 -5.238 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.032 8.906 -7.200 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.956 7.660 -6.597 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.744 8.917 -8.260 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.051 9.306 -6.698 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.121 11.032 -8.118 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.391 11.291 -8.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.748 12.624 -6.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.747 11.196 -5.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.217 11.885 -6.059 1.00 0.00 H new ATOM 647 N GLU A 51 6.824 9.289 -2.186 1.00 0.00 N ATOM 648 CA GLU A 51 7.039 10.011 -0.934 1.00 0.00 C ATOM 649 C GLU A 51 8.178 9.381 -0.131 1.00 0.00 C ATOM 650 O GLU A 51 8.865 10.063 0.634 1.00 0.00 O ATOM 651 CB GLU A 51 5.742 10.031 -0.116 1.00 0.00 C ATOM 652 CG GLU A 51 4.623 10.835 -0.774 1.00 0.00 C ATOM 653 CD GLU A 51 3.278 10.684 -0.075 1.00 0.00 C ATOM 654 OE1 GLU A 51 3.218 10.852 1.165 1.00 0.00 O ATOM 655 OE2 GLU A 51 2.269 10.425 -0.769 1.00 0.00 O ATOM 0 H GLU A 51 5.910 8.842 -2.259 1.00 0.00 H new ATOM 0 HA GLU A 51 7.324 11.037 -1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.402 9.007 0.037 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.949 10.449 0.869 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.902 11.889 -0.786 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.522 10.520 -1.813 1.00 0.00 H new ATOM 662 N GLY A 52 8.357 8.073 -0.306 1.00 0.00 N ATOM 663 CA GLY A 52 9.475 7.366 0.303 1.00 0.00 C ATOM 664 C GLY A 52 9.471 7.428 1.820 1.00 0.00 C ATOM 665 O GLY A 52 10.516 7.271 2.456 1.00 0.00 O ATOM 0 H GLY A 52 7.740 7.484 -0.865 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.450 6.322 -0.011 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.409 7.789 -0.068 1.00 0.00 H new ATOM 669 N TYR A 53 8.298 7.647 2.405 1.00 0.00 N ATOM 670 CA TYR A 53 8.172 7.729 3.860 1.00 0.00 C ATOM 671 C TYR A 53 7.996 6.334 4.457 1.00 0.00 C ATOM 672 O TYR A 53 7.795 5.361 3.725 1.00 0.00 O ATOM 673 CB TYR A 53 7.005 8.647 4.264 1.00 0.00 C ATOM 674 CG TYR A 53 5.621 8.117 3.915 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.183 8.064 2.596 1.00 0.00 C ATOM 676 CD2 TYR A 53 4.754 7.675 4.907 1.00 0.00 C ATOM 677 CE1 TYR A 53 3.925 7.590 2.279 1.00 0.00 C ATOM 678 CE2 TYR A 53 3.494 7.200 4.596 1.00 0.00 C ATOM 679 CZ TYR A 53 3.084 7.160 3.282 1.00 0.00 C ATOM 680 OH TYR A 53 1.830 6.683 2.968 1.00 0.00 O ATOM 0 H TYR A 53 7.422 7.771 1.898 1.00 0.00 H new ATOM 0 HA TYR A 53 9.089 8.163 4.258 1.00 0.00 H new ATOM 0 HB2 TYR A 53 7.052 8.818 5.340 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.140 9.615 3.781 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.838 8.399 1.806 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.070 7.703 5.939 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.602 7.557 1.249 1.00 0.00 H new ATOM 0 HE2 TYR A 53 2.833 6.861 5.381 1.00 0.00 H new ATOM 0 HH TYR A 53 1.365 6.420 3.789 1.00 0.00 H new ATOM 690 N ARG A 54 8.092 6.243 5.781 1.00 0.00 N ATOM 691 CA ARG A 54 7.934 4.971 6.486 1.00 0.00 C ATOM 692 C ARG A 54 6.568 4.354 6.188 1.00 0.00 C ATOM 693 O ARG A 54 5.539 5.013 6.341 1.00 0.00 O ATOM 694 CB ARG A 54 8.088 5.170 8.001 1.00 0.00 C ATOM 695 CG ARG A 54 9.442 5.730 8.423 1.00 0.00 C ATOM 696 CD ARG A 54 10.594 4.850 7.957 1.00 0.00 C ATOM 697 NE ARG A 54 11.877 5.304 8.492 1.00 0.00 N ATOM 698 CZ ARG A 54 13.059 4.808 8.131 1.00 0.00 C ATOM 699 NH1 ARG A 54 13.132 3.884 7.177 1.00 0.00 N ATOM 700 NH2 ARG A 54 14.166 5.246 8.716 1.00 0.00 N ATOM 0 H ARG A 54 8.279 7.039 6.391 1.00 0.00 H new ATOM 0 HA ARG A 54 8.713 4.295 6.134 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.304 5.843 8.349 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.932 4.213 8.500 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.563 6.733 8.013 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.473 5.823 9.509 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.414 3.821 8.269 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.634 4.851 6.868 1.00 0.00 H new ATOM 0 HE ARG A 54 11.866 6.050 9.188 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.282 3.554 6.720 1.00 0.00 H new ATOM 0 HH12 ARG A 54 14.038 3.505 6.902 1.00 0.00 H new ATOM 0 HH21 ARG A 54 14.111 5.961 9.441 1.00 0.00 H new ATOM 0 HH22 ARG A 54 15.072 4.867 8.441 1.00 0.00 H new ATOM 714 N CYS A 55 6.570 3.097 5.753 1.00 0.00 N ATOM 715 CA CYS A 55 5.336 2.375 5.466 1.00 0.00 C ATOM 716 C CYS A 55 4.461 2.254 6.717 1.00 0.00 C ATOM 717 O CYS A 55 4.745 1.443 7.599 1.00 0.00 O ATOM 718 CB CYS A 55 5.642 0.983 4.898 1.00 0.00 C ATOM 719 SG CYS A 55 7.098 0.156 5.607 1.00 0.00 S ATOM 0 H CYS A 55 7.419 2.555 5.591 1.00 0.00 H new ATOM 0 HA CYS A 55 4.785 2.946 4.718 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.771 0.346 5.054 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.784 1.072 3.821 1.00 0.00 H new ATOM 724 N PRO A 56 3.354 3.025 6.788 1.00 0.00 N ATOM 725 CA PRO A 56 2.506 3.089 7.987 1.00 0.00 C ATOM 726 C PRO A 56 1.809 1.760 8.275 1.00 0.00 C ATOM 727 O PRO A 56 1.349 1.517 9.391 1.00 0.00 O ATOM 728 CB PRO A 56 1.485 4.187 7.653 1.00 0.00 C ATOM 729 CG PRO A 56 1.444 4.230 6.164 1.00 0.00 C ATOM 730 CD PRO A 56 2.834 3.884 5.703 1.00 0.00 C ATOM 0 HA PRO A 56 3.085 3.300 8.886 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.505 3.955 8.069 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.788 5.148 8.068 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.715 3.521 5.773 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.150 5.218 5.810 1.00 0.00 H new ATOM 0 HD2 PRO A 56 2.821 3.360 4.747 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.446 4.776 5.569 1.00 0.00 H new ATOM 738 N LEU A 57 1.746 0.892 7.267 1.00 0.00 N ATOM 739 CA LEU A 57 1.125 -0.417 7.432 1.00 0.00 C ATOM 740 C LEU A 57 1.975 -1.291 8.357 1.00 0.00 C ATOM 741 O LEU A 57 1.498 -2.287 8.891 1.00 0.00 O ATOM 742 CB LEU A 57 0.912 -1.113 6.076 1.00 0.00 C ATOM 743 CG LEU A 57 0.067 -0.328 5.048 1.00 0.00 C ATOM 744 CD1 LEU A 57 0.951 0.536 4.148 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.804 -1.270 4.215 1.00 0.00 C ATOM 0 H LEU A 57 2.116 1.072 6.333 1.00 0.00 H new ATOM 0 HA LEU A 57 0.145 -0.271 7.885 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.888 -1.318 5.636 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.433 -2.076 6.253 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.594 0.337 5.604 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.327 1.076 3.436 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.505 1.249 4.759 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.652 -0.100 3.607 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.387 -0.689 3.500 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.168 -1.974 3.678 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.478 -1.819 4.873 1.00 0.00 H new ATOM 757 N CYS A 58 3.235 -0.902 8.552 1.00 0.00 N ATOM 758 CA CYS A 58 4.117 -1.579 9.511 1.00 0.00 C ATOM 759 C CYS A 58 3.610 -1.372 10.942 1.00 0.00 C ATOM 760 O CYS A 58 3.995 -2.096 11.863 1.00 0.00 O ATOM 761 CB CYS A 58 5.564 -1.074 9.367 1.00 0.00 C ATOM 762 SG CYS A 58 6.684 -2.262 8.567 1.00 0.00 S ATOM 0 H CYS A 58 3.671 -0.122 8.060 1.00 0.00 H new ATOM 0 HA CYS A 58 4.107 -2.647 9.295 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.560 -0.149 8.790 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.954 -0.832 10.356 1.00 0.00 H new ATOM 767 N MET A 59 2.742 -0.378 11.117 1.00 0.00 N ATOM 768 CA MET A 59 2.127 -0.099 12.414 1.00 0.00 C ATOM 769 C MET A 59 0.832 -0.900 12.574 1.00 0.00 C ATOM 770 O MET A 59 0.268 -0.984 13.667 1.00 0.00 O ATOM 771 CB MET A 59 1.851 1.407 12.545 1.00 0.00 C ATOM 772 CG MET A 59 1.266 1.826 13.888 1.00 0.00 C ATOM 773 SD MET A 59 0.938 3.598 13.976 1.00 0.00 S ATOM 774 CE MET A 59 0.277 3.739 15.634 1.00 0.00 C ATOM 0 H MET A 59 2.447 0.252 10.371 1.00 0.00 H new ATOM 0 HA MET A 59 2.813 -0.401 13.205 1.00 0.00 H new ATOM 0 HB2 MET A 59 2.782 1.950 12.383 1.00 0.00 H new ATOM 0 HB3 MET A 59 1.165 1.708 11.754 1.00 0.00 H new ATOM 0 HG2 MET A 59 0.340 1.279 14.064 1.00 0.00 H new ATOM 0 HG3 MET A 59 1.956 1.548 14.684 1.00 0.00 H new ATOM 0 HE1 MET A 59 0.026 4.780 15.838 1.00 0.00 H new ATOM 0 HE2 MET A 59 -0.620 3.125 15.722 1.00 0.00 H new ATOM 0 HE3 MET A 59 1.022 3.398 16.353 1.00 0.00 H new ATOM 784 N HIS A 60 0.370 -1.501 11.479 1.00 0.00 N ATOM 785 CA HIS A 60 -0.871 -2.272 11.486 1.00 0.00 C ATOM 786 C HIS A 60 -0.648 -3.662 10.898 1.00 0.00 C ATOM 787 O HIS A 60 -0.608 -3.830 9.677 1.00 0.00 O ATOM 788 CB HIS A 60 -1.973 -1.548 10.699 1.00 0.00 C ATOM 789 CG HIS A 60 -3.300 -2.250 10.754 1.00 0.00 C ATOM 790 ND1 HIS A 60 -3.651 -3.276 9.902 1.00 0.00 N ATOM 791 CD2 HIS A 60 -4.359 -2.076 11.581 1.00 0.00 C ATOM 792 CE1 HIS A 60 -4.865 -3.699 10.202 1.00 0.00 C ATOM 793 NE2 HIS A 60 -5.318 -2.989 11.219 1.00 0.00 N ATOM 0 H HIS A 60 0.838 -1.468 10.573 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.190 -2.373 12.523 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.087 -0.538 11.092 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -1.663 -1.452 9.658 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -3.064 -3.650 9.156 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -4.435 -1.352 12.379 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -5.398 -4.493 9.700 1.00 0.00 H new ATOM 802 N SER A 61 -0.486 -4.644 11.772 1.00 0.00 N ATOM 803 CA SER A 61 -0.356 -6.033 11.362 1.00 0.00 C ATOM 804 C SER A 61 -1.746 -6.660 11.216 1.00 0.00 C ATOM 805 O SER A 61 -2.156 -6.954 10.074 1.00 0.00 O ATOM 806 CB SER A 61 0.496 -6.798 12.385 1.00 0.00 C ATOM 807 OG SER A 61 0.037 -6.561 13.707 1.00 0.00 O ATOM 808 OXT SER A 61 -2.444 -6.811 12.247 1.00 0.00 O ATOM 0 H SER A 61 -0.441 -4.501 12.781 1.00 0.00 H new ATOM 0 HA SER A 61 0.145 -6.087 10.395 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.459 -7.866 12.169 1.00 0.00 H new ATOM 0 HB3 SER A 61 1.538 -6.491 12.298 1.00 0.00 H new ATOM 0 HG SER A 61 -0.943 -6.554 13.717 1.00 0.00 H new TER 814 SER A 61 HETATM 815 ZN ZN A 62 -4.712 4.615 -0.522 1.00 0.00 ZN HETATM 816 ZN ZN A 63 6.719 -2.073 6.243 1.00 0.00 ZN