USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=9 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 11 ASN : amide:sc= -1.74 K(o=-5.1,f=-3.9) USER MOD Set 1.2: A 14 GLN : amide:sc= -3.03 K(o=-5.1,f=-3.2) USER MOD Set 1.3: A 25 HIS : no HD1:sc= -0.332 K(o=-5.1,f=-7.7) USER MOD Set 2.1: A 15 GLN : amide:sc= -0.139 X(o=0.27,f=0.33) USER MOD Set 2.2: A 61 SER OG : rot 36:sc= 0.406 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc=0.000233 X(o=0.00023,f=0.47) USER MOD Single : A 26 THR OG1 : rot -21:sc= 0.191 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.07 X(o=-0.07,f=0) 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 148:sc= -0.127 (180deg=-1.61) USER MOD Single : A 50 LYS NZ :NH3+ -172:sc= 0.914 (180deg=0.608) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.209 X(o=-0.21,f=-0.0072) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 10 -15.763 3.283 12.744 1.00 0.00 N ATOM 2 CA GLU A 10 -14.425 2.787 12.351 1.00 0.00 C ATOM 3 C GLU A 10 -14.474 1.287 12.084 1.00 0.00 C ATOM 4 O GLU A 10 -15.150 0.541 12.797 1.00 0.00 O ATOM 5 CB GLU A 10 -13.389 3.101 13.440 1.00 0.00 C ATOM 6 CG GLU A 10 -13.686 2.450 14.785 1.00 0.00 C ATOM 7 CD GLU A 10 -12.686 2.845 15.855 1.00 0.00 C ATOM 8 OE1 GLU A 10 -11.584 2.263 15.890 1.00 0.00 O ATOM 9 OE2 GLU A 10 -12.991 3.748 16.661 1.00 0.00 O ATOM 0 HA GLU A 10 -14.125 3.296 11.435 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.407 2.773 13.098 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.335 4.181 13.575 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.688 2.731 15.108 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.681 1.366 14.670 1.00 0.00 H new ATOM 18 N ASN A 11 -13.770 0.854 11.047 1.00 0.00 N ATOM 19 CA ASN A 11 -13.717 -0.556 10.672 1.00 0.00 C ATOM 20 C ASN A 11 -12.307 -1.096 10.882 1.00 0.00 C ATOM 21 O ASN A 11 -11.378 -0.714 10.172 1.00 0.00 O ATOM 22 CB ASN A 11 -14.149 -0.723 9.210 1.00 0.00 C ATOM 23 CG ASN A 11 -14.084 -2.159 8.721 1.00 0.00 C ATOM 24 OD1 ASN A 11 -14.215 -3.110 9.495 1.00 0.00 O ATOM 25 ND2 ASN A 11 -13.889 -2.325 7.422 1.00 0.00 N ATOM 0 H ASN A 11 -13.221 1.466 10.443 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.402 -1.123 11.302 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.168 -0.354 9.096 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.513 -0.103 8.578 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.843 -3.265 7.029 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.785 -1.513 6.814 1.00 0.00 H new ATOM 32 N VAL A 12 -12.152 -1.966 11.877 1.00 0.00 N ATOM 33 CA VAL A 12 -10.847 -2.529 12.229 1.00 0.00 C ATOM 34 C VAL A 12 -10.760 -4.003 11.831 1.00 0.00 C ATOM 35 O VAL A 12 -9.739 -4.661 12.055 1.00 0.00 O ATOM 36 CB VAL A 12 -10.571 -2.389 13.749 1.00 0.00 C ATOM 37 CG1 VAL A 12 -10.553 -0.917 14.162 1.00 0.00 C ATOM 38 CG2 VAL A 12 -11.606 -3.170 14.563 1.00 0.00 C ATOM 0 H VAL A 12 -12.920 -2.300 12.459 1.00 0.00 H new ATOM 0 HA VAL A 12 -10.093 -1.967 11.678 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.588 -2.812 13.957 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.358 -0.842 15.232 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.770 -0.395 13.613 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -11.518 -0.464 13.937 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.393 -3.058 15.626 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.603 -2.784 14.350 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -11.560 -4.225 14.293 1.00 0.00 H new ATOM 48 N SER A 13 -11.836 -4.514 11.239 1.00 0.00 N ATOM 49 CA SER A 13 -11.920 -5.920 10.853 1.00 0.00 C ATOM 50 C SER A 13 -11.079 -6.200 9.604 1.00 0.00 C ATOM 51 O SER A 13 -10.619 -7.325 9.389 1.00 0.00 O ATOM 52 CB SER A 13 -13.388 -6.293 10.600 1.00 0.00 C ATOM 53 OG SER A 13 -13.529 -7.659 10.247 1.00 0.00 O ATOM 0 H SER A 13 -12.669 -3.970 11.014 1.00 0.00 H new ATOM 0 HA SER A 13 -11.524 -6.529 11.665 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.975 -6.086 11.495 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.790 -5.668 9.803 1.00 0.00 H new ATOM 0 HG SER A 13 -14.476 -7.862 10.095 1.00 0.00 H new ATOM 59 N GLN A 14 -10.873 -5.172 8.788 1.00 0.00 N ATOM 60 CA GLN A 14 -10.164 -5.318 7.519 1.00 0.00 C ATOM 61 C GLN A 14 -8.791 -4.660 7.585 1.00 0.00 C ATOM 62 O GLN A 14 -8.461 -3.987 8.562 1.00 0.00 O ATOM 63 CB GLN A 14 -10.984 -4.693 6.383 1.00 0.00 C ATOM 64 CG GLN A 14 -12.358 -5.322 6.197 1.00 0.00 C ATOM 65 CD GLN A 14 -13.184 -4.635 5.120 1.00 0.00 C ATOM 66 OE1 GLN A 14 -14.000 -5.266 4.446 1.00 0.00 O ATOM 67 NE2 GLN A 14 -12.993 -3.337 4.958 1.00 0.00 N ATOM 0 H GLN A 14 -11.189 -4.222 8.983 1.00 0.00 H new ATOM 0 HA GLN A 14 -10.029 -6.382 7.325 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -11.106 -3.628 6.580 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -10.425 -4.783 5.452 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -12.238 -6.374 5.940 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -12.900 -5.285 7.142 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -12.309 -2.846 5.534 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -13.530 -2.826 4.257 1.00 0.00 H new ATOM 76 N GLN A 15 -7.997 -4.868 6.540 1.00 0.00 N ATOM 77 CA GLN A 15 -6.699 -4.220 6.409 1.00 0.00 C ATOM 78 C GLN A 15 -6.890 -2.864 5.739 1.00 0.00 C ATOM 79 O GLN A 15 -7.034 -2.778 4.520 1.00 0.00 O ATOM 80 CB GLN A 15 -5.744 -5.101 5.587 1.00 0.00 C ATOM 81 CG GLN A 15 -5.542 -6.497 6.171 1.00 0.00 C ATOM 82 CD GLN A 15 -4.878 -6.473 7.538 1.00 0.00 C ATOM 83 OE1 GLN A 15 -3.651 -6.542 7.647 1.00 0.00 O ATOM 84 NE2 GLN A 15 -5.679 -6.372 8.588 1.00 0.00 N ATOM 0 H GLN A 15 -8.234 -5.487 5.765 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.258 -4.077 7.395 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.132 -5.194 4.573 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.777 -4.604 5.514 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.508 -6.996 6.250 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.933 -7.088 5.487 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.689 -6.317 8.456 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.286 -6.349 9.529 1.00 0.00 H new ATOM 93 N ASN A 16 -6.928 -1.813 6.541 1.00 0.00 N ATOM 94 CA ASN A 16 -7.229 -0.476 6.040 1.00 0.00 C ATOM 95 C ASN A 16 -6.001 0.158 5.398 1.00 0.00 C ATOM 96 O ASN A 16 -4.878 -0.017 5.872 1.00 0.00 O ATOM 97 CB ASN A 16 -7.742 0.417 7.176 1.00 0.00 C ATOM 98 CG ASN A 16 -8.961 -0.162 7.873 1.00 0.00 C ATOM 99 OD1 ASN A 16 -8.835 -0.952 8.808 1.00 0.00 O ATOM 100 ND2 ASN A 16 -10.147 0.236 7.439 1.00 0.00 N ATOM 0 H ASN A 16 -6.754 -1.857 7.545 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.005 -0.570 5.281 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.946 0.562 7.906 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.990 1.400 6.776 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.996 -0.114 7.883 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.211 0.892 6.661 1.00 0.00 H new ATOM 107 N CYS A 17 -6.222 0.888 4.308 1.00 0.00 N ATOM 108 CA CYS A 17 -5.159 1.637 3.646 1.00 0.00 C ATOM 109 C CYS A 17 -4.899 2.955 4.375 1.00 0.00 C ATOM 110 O CYS A 17 -5.717 3.872 4.292 1.00 0.00 O ATOM 111 CB CYS A 17 -5.543 1.958 2.199 1.00 0.00 C ATOM 112 SG CYS A 17 -4.303 2.985 1.346 1.00 0.00 S ATOM 0 H CYS A 17 -7.135 0.977 3.862 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.262 1.018 3.662 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.676 1.027 1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.503 2.474 2.189 1.00 0.00 H new ATOM 117 N PRO A 18 -3.751 3.091 5.065 1.00 0.00 N ATOM 118 CA PRO A 18 -3.385 4.338 5.747 1.00 0.00 C ATOM 119 C PRO A 18 -2.791 5.358 4.777 1.00 0.00 C ATOM 120 O PRO A 18 -2.510 6.496 5.147 1.00 0.00 O ATOM 121 CB PRO A 18 -2.338 3.876 6.763 1.00 0.00 C ATOM 122 CG PRO A 18 -1.672 2.715 6.107 1.00 0.00 C ATOM 123 CD PRO A 18 -2.729 2.038 5.266 1.00 0.00 C ATOM 0 HA PRO A 18 -4.240 4.840 6.199 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.624 4.669 6.987 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.800 3.588 7.707 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.836 3.044 5.490 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.268 2.028 6.850 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.322 1.690 4.317 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.146 1.168 5.773 1.00 0.00 H new ATOM 131 N ILE A 19 -2.609 4.928 3.528 1.00 0.00 N ATOM 132 CA ILE A 19 -2.028 5.772 2.486 1.00 0.00 C ATOM 133 C ILE A 19 -3.027 6.847 2.039 1.00 0.00 C ATOM 134 O ILE A 19 -2.643 7.862 1.467 1.00 0.00 O ATOM 135 CB ILE A 19 -1.594 4.928 1.251 1.00 0.00 C ATOM 136 CG1 ILE A 19 -0.827 3.666 1.691 1.00 0.00 C ATOM 137 CG2 ILE A 19 -0.737 5.763 0.297 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.477 3.950 2.408 1.00 0.00 C ATOM 0 H ILE A 19 -2.859 3.991 3.212 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.146 6.251 2.911 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.496 4.617 0.724 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.467 3.075 2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.620 3.055 0.812 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.445 5.153 -0.558 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.310 6.623 -0.049 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.156 6.108 0.818 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.953 3.009 2.683 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.139 4.513 1.750 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.278 4.533 3.307 1.00 0.00 H new ATOM 150 N CYS A 20 -4.315 6.613 2.306 1.00 0.00 N ATOM 151 CA CYS A 20 -5.364 7.561 1.913 1.00 0.00 C ATOM 152 C CYS A 20 -6.668 7.286 2.662 1.00 0.00 C ATOM 153 O CYS A 20 -7.728 7.756 2.251 1.00 0.00 O ATOM 154 CB CYS A 20 -5.624 7.473 0.402 1.00 0.00 C ATOM 155 SG CYS A 20 -6.415 5.911 -0.114 1.00 0.00 S ATOM 0 H CYS A 20 -4.656 5.782 2.789 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.016 8.562 2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.257 8.308 0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.678 7.584 -0.128 1.00 0.00 H new ATOM 160 N LEU A 21 -6.580 6.534 3.766 1.00 0.00 N ATOM 161 CA LEU A 21 -7.770 6.090 4.504 1.00 0.00 C ATOM 162 C LEU A 21 -8.787 5.479 3.537 1.00 0.00 C ATOM 163 O LEU A 21 -9.740 6.136 3.115 1.00 0.00 O ATOM 164 CB LEU A 21 -8.398 7.244 5.312 1.00 0.00 C ATOM 165 CG LEU A 21 -7.574 7.743 6.518 1.00 0.00 C ATOM 166 CD1 LEU A 21 -6.241 8.340 6.073 1.00 0.00 C ATOM 167 CD2 LEU A 21 -8.372 8.760 7.330 1.00 0.00 C ATOM 0 H LEU A 21 -5.697 6.220 4.168 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.464 5.327 5.219 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.567 8.084 4.639 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.375 6.922 5.672 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.359 6.883 7.152 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.686 8.682 6.946 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.660 7.582 5.547 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.424 9.183 5.407 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.774 9.100 8.176 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.625 9.612 6.699 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.288 8.295 7.696 1.00 0.00 H new ATOM 179 N GLU A 22 -8.552 4.224 3.166 1.00 0.00 N ATOM 180 CA GLU A 22 -9.347 3.555 2.136 1.00 0.00 C ATOM 181 C GLU A 22 -9.392 2.052 2.416 1.00 0.00 C ATOM 182 O GLU A 22 -8.661 1.555 3.272 1.00 0.00 O ATOM 183 CB GLU A 22 -8.731 3.834 0.749 1.00 0.00 C ATOM 184 CG GLU A 22 -9.731 4.244 -0.331 1.00 0.00 C ATOM 185 CD GLU A 22 -10.562 3.084 -0.851 1.00 0.00 C ATOM 186 OE1 GLU A 22 -10.091 2.375 -1.763 1.00 0.00 O ATOM 187 OE2 GLU A 22 -11.678 2.863 -0.335 1.00 0.00 O ATOM 0 H GLU A 22 -7.813 3.645 3.565 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.367 3.940 2.149 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.986 4.623 0.851 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.205 2.940 0.415 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.397 5.008 0.071 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.192 4.697 -1.163 1.00 0.00 H new ATOM 194 N ASP A 23 -10.231 1.346 1.677 1.00 0.00 N ATOM 195 CA ASP A 23 -10.426 -0.092 1.852 1.00 0.00 C ATOM 196 C ASP A 23 -9.351 -0.894 1.119 1.00 0.00 C ATOM 197 O ASP A 23 -8.976 -0.560 -0.009 1.00 0.00 O ATOM 198 CB ASP A 23 -11.811 -0.488 1.323 1.00 0.00 C ATOM 199 CG ASP A 23 -12.062 -1.985 1.387 1.00 0.00 C ATOM 200 OD1 ASP A 23 -12.526 -2.462 2.442 1.00 0.00 O ATOM 201 OD2 ASP A 23 -11.804 -2.686 0.384 1.00 0.00 O ATOM 0 H ASP A 23 -10.801 1.751 0.934 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.352 -0.318 2.916 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.577 0.029 1.901 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.910 -0.152 0.291 1.00 0.00 H new ATOM 206 N ILE A 24 -8.843 -1.934 1.776 1.00 0.00 N ATOM 207 CA ILE A 24 -7.951 -2.897 1.154 1.00 0.00 C ATOM 208 C ILE A 24 -8.351 -4.313 1.572 1.00 0.00 C ATOM 209 O ILE A 24 -8.576 -4.579 2.754 1.00 0.00 O ATOM 210 CB ILE A 24 -6.472 -2.629 1.534 1.00 0.00 C ATOM 211 CG1 ILE A 24 -5.919 -1.433 0.743 1.00 0.00 C ATOM 212 CG2 ILE A 24 -5.616 -3.874 1.322 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.483 -1.095 1.076 1.00 0.00 C ATOM 0 H ILE A 24 -9.042 -2.129 2.757 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.041 -2.794 0.073 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.433 -2.380 2.595 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.995 -1.648 -0.323 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.543 -0.561 0.937 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.584 -3.657 1.596 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.994 -4.686 1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.658 -4.170 0.274 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.162 -0.241 0.479 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.403 -0.848 2.135 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.847 -1.952 0.855 1.00 0.00 H new ATOM 225 N HIS A 25 -8.467 -5.204 0.592 1.00 0.00 N ATOM 226 CA HIS A 25 -8.819 -6.600 0.849 1.00 0.00 C ATOM 227 C HIS A 25 -7.686 -7.528 0.416 1.00 0.00 C ATOM 228 O HIS A 25 -6.666 -7.074 -0.105 1.00 0.00 O ATOM 229 CB HIS A 25 -10.125 -6.972 0.130 1.00 0.00 C ATOM 230 CG HIS A 25 -11.338 -6.281 0.683 1.00 0.00 C ATOM 231 ND1 HIS A 25 -12.566 -6.296 0.061 1.00 0.00 N ATOM 232 CD2 HIS A 25 -11.506 -5.553 1.812 1.00 0.00 C ATOM 233 CE1 HIS A 25 -13.429 -5.604 0.779 1.00 0.00 C ATOM 234 NE2 HIS A 25 -12.814 -5.139 1.848 1.00 0.00 N ATOM 0 H HIS A 25 -8.322 -4.984 -0.393 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.972 -6.721 1.921 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.029 -6.727 -0.928 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.271 -8.050 0.196 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.748 -5.337 2.550 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -14.468 -5.445 0.532 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -13.239 -4.568 2.579 1.00 0.00 H new ATOM 243 N THR A 26 -7.882 -8.826 0.626 1.00 0.00 N ATOM 244 CA THR A 26 -6.846 -9.831 0.386 1.00 0.00 C ATOM 245 C THR A 26 -6.462 -9.954 -1.099 1.00 0.00 C ATOM 246 O THR A 26 -5.417 -10.524 -1.421 1.00 0.00 O ATOM 247 CB THR A 26 -7.289 -11.216 0.923 1.00 0.00 C ATOM 248 OG1 THR A 26 -6.243 -12.184 0.752 1.00 0.00 O ATOM 249 CG2 THR A 26 -8.552 -11.704 0.220 1.00 0.00 C ATOM 0 H THR A 26 -8.762 -9.213 0.967 1.00 0.00 H new ATOM 0 HA THR A 26 -5.962 -9.491 0.926 1.00 0.00 H new ATOM 0 HB THR A 26 -7.503 -11.100 1.986 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.621 -11.875 0.060 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.837 -12.678 0.619 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.360 -10.992 0.388 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.362 -11.791 -0.850 1.00 0.00 H new ATOM 257 N SER A 27 -7.309 -9.443 -1.996 1.00 0.00 N ATOM 258 CA SER A 27 -7.049 -9.531 -3.437 1.00 0.00 C ATOM 259 C SER A 27 -5.737 -8.832 -3.817 1.00 0.00 C ATOM 260 O SER A 27 -5.708 -7.623 -4.064 1.00 0.00 O ATOM 261 CB SER A 27 -8.219 -8.936 -4.233 1.00 0.00 C ATOM 262 OG SER A 27 -9.408 -9.680 -4.027 1.00 0.00 O ATOM 0 H SER A 27 -8.177 -8.966 -1.753 1.00 0.00 H new ATOM 0 HA SER A 27 -6.950 -10.587 -3.690 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.378 -7.900 -3.932 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.972 -8.926 -5.295 1.00 0.00 H new ATOM 0 HG SER A 27 -10.138 -9.279 -4.544 1.00 0.00 H new ATOM 268 N ARG A 28 -4.658 -9.614 -3.882 1.00 0.00 N ATOM 269 CA ARG A 28 -3.325 -9.096 -4.198 1.00 0.00 C ATOM 270 C ARG A 28 -3.139 -8.895 -5.705 1.00 0.00 C ATOM 271 O ARG A 28 -2.011 -8.787 -6.194 1.00 0.00 O ATOM 272 CB ARG A 28 -2.246 -10.043 -3.649 1.00 0.00 C ATOM 273 CG ARG A 28 -2.201 -10.095 -2.126 1.00 0.00 C ATOM 274 CD ARG A 28 -1.050 -10.952 -1.607 1.00 0.00 C ATOM 275 NE ARG A 28 -0.822 -10.744 -0.173 1.00 0.00 N ATOM 276 CZ ARG A 28 -1.497 -11.360 0.800 1.00 0.00 C ATOM 277 NH1 ARG A 28 -2.435 -12.250 0.506 1.00 0.00 N ATOM 278 NH2 ARG A 28 -1.226 -11.088 2.069 1.00 0.00 N ATOM 0 H ARG A 28 -4.683 -10.620 -3.718 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.224 -8.121 -3.720 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.425 -11.047 -4.034 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.272 -9.727 -4.023 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.103 -9.083 -1.733 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.144 -10.492 -1.751 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.267 -12.004 -1.792 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.141 -10.713 -2.158 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.096 -10.082 0.100 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.644 -12.467 -0.468 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.947 -12.717 1.254 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.502 -10.408 2.301 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.742 -11.558 2.813 1.00 0.00 H new ATOM 292 N VAL A 29 -4.249 -8.860 -6.437 1.00 0.00 N ATOM 293 CA VAL A 29 -4.226 -8.547 -7.863 1.00 0.00 C ATOM 294 C VAL A 29 -4.348 -7.037 -8.061 1.00 0.00 C ATOM 295 O VAL A 29 -3.541 -6.419 -8.756 1.00 0.00 O ATOM 296 CB VAL A 29 -5.373 -9.265 -8.618 1.00 0.00 C ATOM 297 CG1 VAL A 29 -5.365 -8.899 -10.103 1.00 0.00 C ATOM 298 CG2 VAL A 29 -5.270 -10.777 -8.431 1.00 0.00 C ATOM 0 H VAL A 29 -5.180 -9.045 -6.064 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.279 -8.899 -8.271 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.321 -8.930 -8.197 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.180 -9.416 -10.610 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.495 -7.822 -10.213 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.415 -9.197 -10.546 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.083 -11.266 -8.968 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.315 -11.128 -8.822 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.339 -11.018 -7.370 1.00 0.00 H new ATOM 308 N VAL A 30 -5.368 -6.455 -7.432 1.00 0.00 N ATOM 309 CA VAL A 30 -5.593 -5.012 -7.483 1.00 0.00 C ATOM 310 C VAL A 30 -4.746 -4.314 -6.421 1.00 0.00 C ATOM 311 O VAL A 30 -4.207 -3.224 -6.647 1.00 0.00 O ATOM 312 CB VAL A 30 -7.090 -4.670 -7.269 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.325 -3.158 -7.337 1.00 0.00 C ATOM 314 CG2 VAL A 30 -7.958 -5.404 -8.290 1.00 0.00 C ATOM 0 H VAL A 30 -6.056 -6.965 -6.878 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.300 -4.659 -8.472 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.376 -5.005 -6.272 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.383 -2.947 -7.184 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.740 -2.664 -6.561 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.019 -2.786 -8.315 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.006 -5.152 -8.125 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.667 -5.105 -9.297 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.821 -6.480 -8.178 1.00 0.00 H new ATOM 324 N ALA A 31 -4.636 -4.953 -5.260 1.00 0.00 N ATOM 325 CA ALA A 31 -3.793 -4.454 -4.185 1.00 0.00 C ATOM 326 C ALA A 31 -2.345 -4.870 -4.428 1.00 0.00 C ATOM 327 O ALA A 31 -1.959 -6.004 -4.141 1.00 0.00 O ATOM 328 CB ALA A 31 -4.286 -4.962 -2.833 1.00 0.00 C ATOM 0 H ALA A 31 -5.124 -5.822 -5.042 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.846 -3.365 -4.171 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.642 -4.577 -2.043 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.308 -4.621 -2.667 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.261 -6.052 -2.823 1.00 0.00 H new ATOM 334 N HIS A 32 -1.565 -3.956 -4.995 1.00 0.00 N ATOM 335 CA HIS A 32 -0.167 -4.220 -5.317 1.00 0.00 C ATOM 336 C HIS A 32 0.609 -4.542 -4.041 1.00 0.00 C ATOM 337 O HIS A 32 0.433 -3.876 -3.018 1.00 0.00 O ATOM 338 CB HIS A 32 0.449 -3.007 -6.030 1.00 0.00 C ATOM 339 CG HIS A 32 1.806 -3.265 -6.622 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.027 -3.345 -7.979 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.017 -3.445 -6.039 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.307 -3.563 -8.204 1.00 0.00 C ATOM 343 NE2 HIS A 32 3.933 -3.628 -7.045 1.00 0.00 N ATOM 0 H HIS A 32 -1.881 -3.018 -5.243 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.111 -5.079 -5.986 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.226 -2.684 -6.823 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.525 -2.183 -5.321 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.223 -3.444 -4.979 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.767 -3.670 -9.175 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.932 -3.788 -6.917 1.00 0.00 H new ATOM 352 N VAL A 33 1.458 -5.561 -4.104 1.00 0.00 N ATOM 353 CA VAL A 33 2.223 -5.994 -2.942 1.00 0.00 C ATOM 354 C VAL A 33 3.562 -5.257 -2.854 1.00 0.00 C ATOM 355 O VAL A 33 4.346 -5.240 -3.806 1.00 0.00 O ATOM 356 CB VAL A 33 2.458 -7.530 -2.953 1.00 0.00 C ATOM 357 CG1 VAL A 33 3.214 -7.971 -4.206 1.00 0.00 C ATOM 358 CG2 VAL A 33 3.188 -7.976 -1.684 1.00 0.00 C ATOM 0 H VAL A 33 1.634 -6.104 -4.950 1.00 0.00 H new ATOM 0 HA VAL A 33 1.632 -5.746 -2.060 1.00 0.00 H new ATOM 0 HB VAL A 33 1.482 -8.016 -2.973 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.361 -9.051 -4.181 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.638 -7.704 -5.092 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.183 -7.473 -4.240 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.342 -9.055 -1.713 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.153 -7.473 -1.624 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.589 -7.718 -0.810 1.00 0.00 H new ATOM 368 N LEU A 34 3.796 -4.619 -1.712 1.00 0.00 N ATOM 369 CA LEU A 34 5.072 -3.968 -1.425 1.00 0.00 C ATOM 370 C LEU A 34 6.131 -5.008 -1.062 1.00 0.00 C ATOM 371 O LEU A 34 5.803 -6.077 -0.540 1.00 0.00 O ATOM 372 CB LEU A 34 4.921 -2.968 -0.264 1.00 0.00 C ATOM 373 CG LEU A 34 4.147 -1.679 -0.584 1.00 0.00 C ATOM 374 CD1 LEU A 34 4.050 -0.789 0.653 1.00 0.00 C ATOM 375 CD2 LEU A 34 4.811 -0.923 -1.733 1.00 0.00 C ATOM 0 H LEU A 34 3.110 -4.538 -0.961 1.00 0.00 H new ATOM 0 HA LEU A 34 5.386 -3.431 -2.320 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.421 -3.473 0.562 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.916 -2.694 0.085 1.00 0.00 H new ATOM 0 HG LEU A 34 3.138 -1.955 -0.891 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.499 0.118 0.406 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.530 -1.325 1.447 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.052 -0.524 0.990 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.248 -0.014 -1.944 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.832 -0.661 -1.454 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.828 -1.554 -2.622 1.00 0.00 H new ATOM 387 N PRO A 35 7.418 -4.711 -1.328 1.00 0.00 N ATOM 388 CA PRO A 35 8.532 -5.586 -0.929 1.00 0.00 C ATOM 389 C PRO A 35 8.530 -5.881 0.577 1.00 0.00 C ATOM 390 O PRO A 35 9.082 -6.889 1.023 1.00 0.00 O ATOM 391 CB PRO A 35 9.783 -4.783 -1.325 1.00 0.00 C ATOM 392 CG PRO A 35 9.320 -3.847 -2.393 1.00 0.00 C ATOM 393 CD PRO A 35 7.888 -3.518 -2.065 1.00 0.00 C ATOM 0 HA PRO A 35 8.474 -6.563 -1.408 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.189 -4.239 -0.472 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.573 -5.439 -1.690 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.932 -2.946 -2.414 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.399 -4.309 -3.377 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.813 -2.616 -1.458 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.300 -3.346 -2.966 1.00 0.00 H new ATOM 401 N CYS A 36 7.887 -5.003 1.349 1.00 0.00 N ATOM 402 CA CYS A 36 7.848 -5.121 2.810 1.00 0.00 C ATOM 403 C CYS A 36 6.568 -5.839 3.267 1.00 0.00 C ATOM 404 O CYS A 36 6.218 -5.820 4.448 1.00 0.00 O ATOM 405 CB CYS A 36 7.948 -3.724 3.439 1.00 0.00 C ATOM 406 SG CYS A 36 8.088 -3.685 5.257 1.00 0.00 S ATOM 0 H CYS A 36 7.382 -4.196 0.984 1.00 0.00 H new ATOM 0 HA CYS A 36 8.696 -5.720 3.141 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.814 -3.216 3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.068 -3.151 3.148 1.00 0.00 H new ATOM 411 N GLY A 37 5.864 -6.456 2.312 1.00 0.00 N ATOM 412 CA GLY A 37 4.745 -7.334 2.639 1.00 0.00 C ATOM 413 C GLY A 37 3.425 -6.615 2.866 1.00 0.00 C ATOM 414 O GLY A 37 2.492 -7.199 3.424 1.00 0.00 O ATOM 0 H GLY A 37 6.051 -6.362 1.314 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.617 -8.055 1.832 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.994 -7.901 3.536 1.00 0.00 H new ATOM 418 N HIS A 38 3.330 -5.356 2.447 1.00 0.00 N ATOM 419 CA HIS A 38 2.076 -4.600 2.588 1.00 0.00 C ATOM 420 C HIS A 38 1.315 -4.579 1.277 1.00 0.00 C ATOM 421 O HIS A 38 1.899 -4.753 0.214 1.00 0.00 O ATOM 422 CB HIS A 38 2.328 -3.160 3.025 1.00 0.00 C ATOM 423 CG HIS A 38 3.184 -3.034 4.229 1.00 0.00 C ATOM 424 ND1 HIS A 38 2.933 -3.656 5.429 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.322 -2.337 4.395 1.00 0.00 C ATOM 426 CE1 HIS A 38 3.914 -3.323 6.270 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.783 -2.520 5.683 1.00 0.00 N ATOM 0 H HIS A 38 4.093 -4.837 2.011 1.00 0.00 H new ATOM 0 HA HIS A 38 1.489 -5.105 3.355 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.795 -2.618 2.202 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.370 -2.678 3.221 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.140 -4.262 5.639 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.800 -1.730 3.640 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.987 -3.664 7.292 1.00 0.00 H new ATOM 435 N LEU A 39 0.014 -4.374 1.361 1.00 0.00 N ATOM 436 CA LEU A 39 -0.826 -4.265 0.187 1.00 0.00 C ATOM 437 C LEU A 39 -1.375 -2.848 0.047 1.00 0.00 C ATOM 438 O LEU A 39 -1.679 -2.187 1.042 1.00 0.00 O ATOM 439 CB LEU A 39 -1.968 -5.269 0.297 1.00 0.00 C ATOM 440 CG LEU A 39 -1.530 -6.740 0.315 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.730 -7.661 0.521 1.00 0.00 C ATOM 442 CD2 LEU A 39 -0.782 -7.092 -0.970 1.00 0.00 C ATOM 0 H LEU A 39 -0.488 -4.279 2.244 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.233 -4.483 -0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.530 -5.060 1.207 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.649 -5.117 -0.540 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.850 -6.886 1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.395 -8.698 0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.210 -7.426 1.471 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.443 -7.517 -0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.479 -8.139 -0.940 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.435 -6.928 -1.827 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.102 -6.461 -1.061 1.00 0.00 H new ATOM 454 N LEU A 40 -1.462 -2.382 -1.192 1.00 0.00 N ATOM 455 CA LEU A 40 -2.063 -1.089 -1.513 1.00 0.00 C ATOM 456 C LEU A 40 -2.478 -1.062 -2.986 1.00 0.00 C ATOM 457 O LEU A 40 -1.774 -1.599 -3.838 1.00 0.00 O ATOM 458 CB LEU A 40 -1.108 0.087 -1.190 1.00 0.00 C ATOM 459 CG LEU A 40 0.401 -0.236 -1.132 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.902 -0.827 -2.447 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.194 1.019 -0.769 1.00 0.00 C ATOM 0 H LEU A 40 -1.117 -2.890 -2.007 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.947 -0.963 -0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.260 0.864 -1.939 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.402 0.509 -0.229 1.00 0.00 H new ATOM 0 HG LEU A 40 0.553 -0.988 -0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.968 -1.041 -2.367 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.362 -1.749 -2.661 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.735 -0.113 -3.254 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.257 0.780 -0.731 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.022 1.788 -1.522 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.870 1.385 0.205 1.00 0.00 H new ATOM 473 N HIS A 41 -3.631 -0.459 -3.271 1.00 0.00 N ATOM 474 CA HIS A 41 -4.131 -0.349 -4.647 1.00 0.00 C ATOM 475 C HIS A 41 -3.089 0.294 -5.572 1.00 0.00 C ATOM 476 O HIS A 41 -2.229 1.058 -5.118 1.00 0.00 O ATOM 477 CB HIS A 41 -5.464 0.434 -4.706 1.00 0.00 C ATOM 478 CG HIS A 41 -5.796 1.201 -3.461 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.480 0.687 -2.383 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.480 2.463 -3.125 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.543 1.644 -1.446 1.00 0.00 C ATOM 482 NE2 HIS A 41 -5.940 2.751 -1.847 1.00 0.00 N ATOM 0 H HIS A 41 -4.239 -0.038 -2.569 1.00 0.00 H new ATOM 0 HA HIS A 41 -4.319 -1.363 -5.000 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.425 1.129 -5.545 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -6.273 -0.267 -4.911 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -6.869 -0.253 -2.310 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -4.945 3.155 -3.759 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.025 1.526 -0.486 1.00 0.00 H new ATOM 490 N ARG A 42 -3.213 -0.017 -6.867 1.00 0.00 N ATOM 491 CA ARG A 42 -2.246 0.368 -7.908 1.00 0.00 C ATOM 492 C ARG A 42 -1.635 1.756 -7.684 1.00 0.00 C ATOM 493 O ARG A 42 -0.439 1.880 -7.417 1.00 0.00 O ATOM 494 CB ARG A 42 -2.924 0.332 -9.287 1.00 0.00 C ATOM 495 CG ARG A 42 -3.319 -1.063 -9.767 1.00 0.00 C ATOM 496 CD ARG A 42 -2.100 -1.924 -10.093 1.00 0.00 C ATOM 497 NE ARG A 42 -1.198 -1.262 -11.042 1.00 0.00 N ATOM 498 CZ ARG A 42 -1.348 -1.276 -12.369 1.00 0.00 C ATOM 499 NH1 ARG A 42 -2.353 -1.941 -12.926 1.00 0.00 N ATOM 500 NH2 ARG A 42 -0.481 -0.635 -13.142 1.00 0.00 N ATOM 0 H ARG A 42 -4.001 -0.553 -7.230 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.432 -0.355 -7.857 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.817 0.957 -9.254 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.251 0.777 -10.020 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.915 -1.555 -8.999 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.949 -0.977 -10.652 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.558 -2.148 -9.174 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.429 -2.876 -10.509 1.00 0.00 H new ATOM 0 HE ARG A 42 -0.399 -0.755 -10.661 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.017 -2.446 -12.340 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -2.461 -1.947 -13.940 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.301 -0.131 -12.723 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -0.596 -0.646 -14.155 1.00 0.00 H new ATOM 514 N THR A 43 -2.456 2.792 -7.785 1.00 0.00 N ATOM 515 CA THR A 43 -1.960 4.165 -7.744 1.00 0.00 C ATOM 516 C THR A 43 -1.339 4.496 -6.386 1.00 0.00 C ATOM 517 O THR A 43 -0.328 5.198 -6.309 1.00 0.00 O ATOM 518 CB THR A 43 -3.087 5.167 -8.074 1.00 0.00 C ATOM 519 OG1 THR A 43 -3.705 4.795 -9.317 1.00 0.00 O ATOM 520 CG2 THR A 43 -2.552 6.594 -8.176 1.00 0.00 C ATOM 0 H THR A 43 -3.467 2.711 -7.896 1.00 0.00 H new ATOM 0 HA THR A 43 -1.181 4.253 -8.502 1.00 0.00 H new ATOM 0 HB THR A 43 -3.818 5.137 -7.266 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.422 5.429 -9.528 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.371 7.274 -8.409 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.101 6.882 -7.227 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.802 6.646 -8.965 1.00 0.00 H new ATOM 528 N CYS A 44 -1.926 3.961 -5.318 1.00 0.00 N ATOM 529 CA CYS A 44 -1.435 4.225 -3.964 1.00 0.00 C ATOM 530 C CYS A 44 -0.026 3.665 -3.781 1.00 0.00 C ATOM 531 O CYS A 44 0.755 4.179 -2.977 1.00 0.00 O ATOM 532 CB CYS A 44 -2.380 3.630 -2.919 1.00 0.00 C ATOM 533 SG CYS A 44 -3.082 4.850 -1.769 1.00 0.00 S ATOM 0 H CYS A 44 -2.738 3.345 -5.361 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.400 5.305 -3.824 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.195 3.119 -3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.841 2.875 -2.346 1.00 0.00 H new ATOM 538 N TYR A 45 0.283 2.605 -4.526 1.00 0.00 N ATOM 539 CA TYR A 45 1.623 2.030 -4.528 1.00 0.00 C ATOM 540 C TYR A 45 2.635 3.082 -4.956 1.00 0.00 C ATOM 541 O TYR A 45 3.648 3.303 -4.286 1.00 0.00 O ATOM 542 CB TYR A 45 1.678 0.821 -5.475 1.00 0.00 C ATOM 543 CG TYR A 45 3.083 0.399 -5.867 1.00 0.00 C ATOM 544 CD1 TYR A 45 3.913 -0.264 -4.970 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.578 0.658 -7.142 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.189 -0.652 -5.329 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.853 0.273 -7.507 1.00 0.00 C ATOM 548 CZ TYR A 45 5.653 -0.381 -6.598 1.00 0.00 C ATOM 549 OH TYR A 45 6.921 -0.771 -6.961 1.00 0.00 O ATOM 0 H TYR A 45 -0.380 2.127 -5.137 1.00 0.00 H new ATOM 0 HA TYR A 45 1.868 1.694 -3.521 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.177 -0.022 -4.999 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.116 1.056 -6.379 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.554 -0.479 -3.975 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.953 1.170 -7.859 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.820 -1.165 -4.619 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.220 0.484 -8.500 1.00 0.00 H new ATOM 0 HH TYR A 45 7.092 -0.505 -7.889 1.00 0.00 H new ATOM 559 N GLU A 46 2.335 3.736 -6.068 1.00 0.00 N ATOM 560 CA GLU A 46 3.216 4.749 -6.621 1.00 0.00 C ATOM 561 C GLU A 46 3.286 5.952 -5.689 1.00 0.00 C ATOM 562 O GLU A 46 4.359 6.494 -5.460 1.00 0.00 O ATOM 563 CB GLU A 46 2.733 5.169 -8.014 1.00 0.00 C ATOM 564 CG GLU A 46 2.519 3.991 -8.957 1.00 0.00 C ATOM 565 CD GLU A 46 2.233 4.419 -10.385 1.00 0.00 C ATOM 566 OE1 GLU A 46 1.163 5.017 -10.632 1.00 0.00 O ATOM 567 OE2 GLU A 46 3.080 4.159 -11.268 1.00 0.00 O ATOM 0 H GLU A 46 1.483 3.581 -6.606 1.00 0.00 H new ATOM 0 HA GLU A 46 4.218 4.330 -6.717 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.799 5.722 -7.916 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.462 5.850 -8.454 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.405 3.357 -8.944 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.689 3.386 -8.592 1.00 0.00 H new ATOM 574 N GLU A 47 2.138 6.343 -5.142 1.00 0.00 N ATOM 575 CA GLU A 47 2.055 7.482 -4.228 1.00 0.00 C ATOM 576 C GLU A 47 2.987 7.312 -3.024 1.00 0.00 C ATOM 577 O GLU A 47 3.831 8.174 -2.758 1.00 0.00 O ATOM 578 CB GLU A 47 0.608 7.663 -3.755 1.00 0.00 C ATOM 579 CG GLU A 47 -0.352 8.059 -4.870 1.00 0.00 C ATOM 580 CD GLU A 47 -0.046 9.437 -5.435 1.00 0.00 C ATOM 581 OE1 GLU A 47 -0.534 10.439 -4.869 1.00 0.00 O ATOM 582 OE2 GLU A 47 0.700 9.532 -6.436 1.00 0.00 O ATOM 0 H GLU A 47 1.244 5.884 -5.317 1.00 0.00 H new ATOM 0 HA GLU A 47 2.376 8.372 -4.769 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.263 6.733 -3.303 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.582 8.425 -2.976 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.299 7.321 -5.670 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.373 8.044 -4.489 1.00 0.00 H new ATOM 589 N MET A 48 2.843 6.197 -2.309 1.00 0.00 N ATOM 590 CA MET A 48 3.650 5.949 -1.113 1.00 0.00 C ATOM 591 C MET A 48 5.132 5.888 -1.476 1.00 0.00 C ATOM 592 O MET A 48 5.970 6.548 -0.853 1.00 0.00 O ATOM 593 CB MET A 48 3.244 4.635 -0.430 1.00 0.00 C ATOM 594 CG MET A 48 3.878 4.447 0.949 1.00 0.00 C ATOM 595 SD MET A 48 4.146 2.713 1.374 1.00 0.00 S ATOM 596 CE MET A 48 5.446 2.300 0.211 1.00 0.00 C ATOM 0 H MET A 48 2.180 5.455 -2.534 1.00 0.00 H new ATOM 0 HA MET A 48 3.474 6.773 -0.421 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.159 4.606 -0.330 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.528 3.799 -1.069 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.832 4.974 0.979 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.237 4.905 1.703 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.103 1.550 0.651 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.004 1.904 -0.703 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.023 3.195 -0.023 1.00 0.00 H new ATOM 606 N LEU A 49 5.441 5.092 -2.497 1.00 0.00 N ATOM 607 CA LEU A 49 6.815 4.891 -2.946 1.00 0.00 C ATOM 608 C LEU A 49 7.400 6.200 -3.491 1.00 0.00 C ATOM 609 O LEU A 49 8.611 6.429 -3.427 1.00 0.00 O ATOM 610 CB LEU A 49 6.851 3.785 -4.010 1.00 0.00 C ATOM 611 CG LEU A 49 8.248 3.310 -4.442 1.00 0.00 C ATOM 612 CD1 LEU A 49 9.030 2.763 -3.249 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.136 2.255 -5.539 1.00 0.00 C ATOM 0 H LEU A 49 4.748 4.570 -3.034 1.00 0.00 H new ATOM 0 HA LEU A 49 7.428 4.582 -2.100 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.298 2.926 -3.631 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.321 4.141 -4.893 1.00 0.00 H new ATOM 0 HG LEU A 49 8.792 4.167 -4.839 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.015 2.433 -3.580 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.142 3.545 -2.498 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.491 1.920 -2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.134 1.929 -5.834 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.571 1.401 -5.166 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.624 2.680 -6.402 1.00 0.00 H new ATOM 625 N LYS A 50 6.524 7.051 -4.015 1.00 0.00 N ATOM 626 CA LYS A 50 6.903 8.367 -4.528 1.00 0.00 C ATOM 627 C LYS A 50 7.448 9.240 -3.402 1.00 0.00 C ATOM 628 O LYS A 50 8.500 9.866 -3.535 1.00 0.00 O ATOM 629 CB LYS A 50 5.679 9.039 -5.166 1.00 0.00 C ATOM 630 CG LYS A 50 5.888 10.487 -5.601 1.00 0.00 C ATOM 631 CD LYS A 50 4.575 11.112 -6.074 1.00 0.00 C ATOM 632 CE LYS A 50 3.517 11.098 -4.972 1.00 0.00 C ATOM 633 NZ LYS A 50 2.206 11.629 -5.436 1.00 0.00 N ATOM 0 H LYS A 50 5.528 6.849 -4.097 1.00 0.00 H new ATOM 0 HA LYS A 50 7.683 8.244 -5.279 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.375 8.455 -6.035 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.854 9.005 -4.455 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.292 11.065 -4.770 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.624 10.527 -6.404 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.754 12.138 -6.394 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.204 10.568 -6.942 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.385 10.078 -4.612 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.868 11.692 -4.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.564 11.726 -4.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.346 12.559 -5.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.792 10.973 -6.129 1.00 0.00 H new ATOM 647 N GLU A 51 6.720 9.270 -2.291 1.00 0.00 N ATOM 648 CA GLU A 51 7.113 10.065 -1.131 1.00 0.00 C ATOM 649 C GLU A 51 8.265 9.396 -0.381 1.00 0.00 C ATOM 650 O GLU A 51 9.049 10.066 0.296 1.00 0.00 O ATOM 651 CB GLU A 51 5.912 10.267 -0.203 1.00 0.00 C ATOM 652 CG GLU A 51 4.775 11.058 -0.839 1.00 0.00 C ATOM 653 CD GLU A 51 3.585 11.223 0.090 1.00 0.00 C ATOM 654 OE1 GLU A 51 3.760 11.793 1.187 1.00 0.00 O ATOM 655 OE2 GLU A 51 2.467 10.801 -0.274 1.00 0.00 O ATOM 0 H GLU A 51 5.851 8.751 -2.168 1.00 0.00 H new ATOM 0 HA GLU A 51 7.457 11.040 -1.477 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.536 9.292 0.108 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.243 10.783 0.698 1.00 0.00 H new ATOM 0 HG2 GLU A 51 5.142 12.042 -1.132 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.452 10.554 -1.750 1.00 0.00 H new ATOM 662 N GLY A 52 8.345 8.072 -0.497 1.00 0.00 N ATOM 663 CA GLY A 52 9.446 7.323 0.092 1.00 0.00 C ATOM 664 C GLY A 52 9.498 7.424 1.606 1.00 0.00 C ATOM 665 O GLY A 52 10.567 7.279 2.208 1.00 0.00 O ATOM 0 H GLY A 52 7.661 7.500 -0.993 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.357 6.275 -0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.386 7.687 -0.322 1.00 0.00 H new ATOM 669 N TYR A 53 8.350 7.673 2.227 1.00 0.00 N ATOM 670 CA TYR A 53 8.275 7.761 3.682 1.00 0.00 C ATOM 671 C TYR A 53 8.137 6.363 4.285 1.00 0.00 C ATOM 672 O TYR A 53 8.040 5.375 3.552 1.00 0.00 O ATOM 673 CB TYR A 53 7.116 8.675 4.120 1.00 0.00 C ATOM 674 CG TYR A 53 5.721 8.165 3.782 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.238 8.198 2.480 1.00 0.00 C ATOM 676 CD2 TYR A 53 4.882 7.669 4.775 1.00 0.00 C ATOM 677 CE1 TYR A 53 3.966 7.749 2.177 1.00 0.00 C ATOM 678 CE2 TYR A 53 3.610 7.221 4.481 1.00 0.00 C ATOM 679 CZ TYR A 53 3.156 7.264 3.182 1.00 0.00 C ATOM 680 OH TYR A 53 1.888 6.816 2.887 1.00 0.00 O ATOM 0 H TYR A 53 7.461 7.817 1.748 1.00 0.00 H new ATOM 0 HA TYR A 53 9.199 8.206 4.053 1.00 0.00 H new ATOM 0 HB2 TYR A 53 7.179 8.823 5.198 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.250 9.652 3.656 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.867 8.581 1.690 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.233 7.634 5.796 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.609 7.778 1.158 1.00 0.00 H new ATOM 0 HE2 TYR A 53 2.974 6.839 5.266 1.00 0.00 H new ATOM 0 HH TYR A 53 1.451 6.507 3.708 1.00 0.00 H new ATOM 690 N ARG A 54 8.137 6.280 5.612 1.00 0.00 N ATOM 691 CA ARG A 54 8.091 4.991 6.298 1.00 0.00 C ATOM 692 C ARG A 54 6.717 4.353 6.120 1.00 0.00 C ATOM 693 O ARG A 54 5.697 5.009 6.336 1.00 0.00 O ATOM 694 CB ARG A 54 8.400 5.157 7.793 1.00 0.00 C ATOM 695 CG ARG A 54 9.638 6.000 8.085 1.00 0.00 C ATOM 696 CD ARG A 54 10.053 5.902 9.550 1.00 0.00 C ATOM 697 NE ARG A 54 10.651 4.597 9.855 1.00 0.00 N ATOM 698 CZ ARG A 54 10.235 3.774 10.823 1.00 0.00 C ATOM 699 NH1 ARG A 54 9.181 4.082 11.570 1.00 0.00 N ATOM 700 NH2 ARG A 54 10.879 2.636 11.038 1.00 0.00 N ATOM 0 H ARG A 54 8.168 7.088 6.234 1.00 0.00 H new ATOM 0 HA ARG A 54 8.849 4.342 5.859 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.539 5.614 8.282 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.533 4.170 8.237 1.00 0.00 H new ATOM 0 HG2 ARG A 54 10.461 5.671 7.451 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.438 7.041 7.832 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.767 6.693 9.780 1.00 0.00 H new ATOM 0 HD3 ARG A 54 9.183 6.062 10.187 1.00 0.00 H new ATOM 0 HE ARG A 54 11.442 4.296 9.287 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.679 4.955 11.408 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.874 3.446 12.305 1.00 0.00 H new ATOM 0 HH21 ARG A 54 11.688 2.392 10.466 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.566 2.004 11.775 1.00 0.00 H new ATOM 714 N CYS A 55 6.693 3.085 5.719 1.00 0.00 N ATOM 715 CA CYS A 55 5.439 2.375 5.483 1.00 0.00 C ATOM 716 C CYS A 55 4.584 2.306 6.752 1.00 0.00 C ATOM 717 O CYS A 55 4.881 1.538 7.669 1.00 0.00 O ATOM 718 CB CYS A 55 5.703 0.965 4.943 1.00 0.00 C ATOM 719 SG CYS A 55 7.134 0.100 5.658 1.00 0.00 S ATOM 0 H CYS A 55 7.530 2.527 5.550 1.00 0.00 H new ATOM 0 HA CYS A 55 4.883 2.938 4.733 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.813 0.359 5.113 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.843 1.030 3.864 1.00 0.00 H new ATOM 724 N PRO A 56 3.478 3.085 6.801 1.00 0.00 N ATOM 725 CA PRO A 56 2.629 3.186 7.996 1.00 0.00 C ATOM 726 C PRO A 56 1.920 1.871 8.317 1.00 0.00 C ATOM 727 O PRO A 56 1.467 1.658 9.443 1.00 0.00 O ATOM 728 CB PRO A 56 1.617 4.285 7.632 1.00 0.00 C ATOM 729 CG PRO A 56 1.581 4.296 6.141 1.00 0.00 C ATOM 730 CD PRO A 56 2.968 3.924 5.692 1.00 0.00 C ATOM 0 HA PRO A 56 3.209 3.415 8.890 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.633 4.070 8.049 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.926 5.253 8.027 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.845 3.587 5.763 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.299 5.279 5.764 1.00 0.00 H new ATOM 0 HD2 PRO A 56 2.951 3.377 4.750 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.590 4.806 5.537 1.00 0.00 H new ATOM 738 N LEU A 57 1.846 0.973 7.330 1.00 0.00 N ATOM 739 CA LEU A 57 1.206 -0.323 7.529 1.00 0.00 C ATOM 740 C LEU A 57 2.056 -1.195 8.458 1.00 0.00 C ATOM 741 O LEU A 57 1.602 -2.227 8.946 1.00 0.00 O ATOM 742 CB LEU A 57 0.960 -1.036 6.186 1.00 0.00 C ATOM 743 CG LEU A 57 0.089 -0.263 5.169 1.00 0.00 C ATOM 744 CD1 LEU A 57 0.938 0.660 4.293 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.739 -1.221 4.313 1.00 0.00 C ATOM 0 H LEU A 57 2.220 1.122 6.393 1.00 0.00 H new ATOM 0 HA LEU A 57 0.236 -0.155 7.996 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.925 -1.247 5.725 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.486 -1.997 6.387 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.600 0.362 5.737 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.294 1.188 3.590 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.457 1.383 4.922 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.669 0.068 3.742 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.342 -0.650 3.607 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.073 -1.888 3.765 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.394 -1.810 4.956 1.00 0.00 H new ATOM 757 N CYS A 58 3.299 -0.768 8.686 1.00 0.00 N ATOM 758 CA CYS A 58 4.178 -1.416 9.663 1.00 0.00 C ATOM 759 C CYS A 58 3.741 -1.065 11.085 1.00 0.00 C ATOM 760 O CYS A 58 4.036 -1.794 12.031 1.00 0.00 O ATOM 761 CB CYS A 58 5.643 -1.006 9.429 1.00 0.00 C ATOM 762 SG CYS A 58 6.655 -2.286 8.632 1.00 0.00 S ATOM 0 H CYS A 58 3.722 0.027 8.206 1.00 0.00 H new ATOM 0 HA CYS A 58 4.102 -2.496 9.535 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.663 -0.107 8.813 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.094 -0.746 10.387 1.00 0.00 H new ATOM 767 N MET A 59 3.030 0.053 11.224 1.00 0.00 N ATOM 768 CA MET A 59 2.519 0.487 12.521 1.00 0.00 C ATOM 769 C MET A 59 1.202 -0.231 12.816 1.00 0.00 C ATOM 770 O MET A 59 1.015 -0.795 13.898 1.00 0.00 O ATOM 771 CB MET A 59 2.327 2.010 12.530 1.00 0.00 C ATOM 772 CG MET A 59 1.958 2.587 13.890 1.00 0.00 C ATOM 773 SD MET A 59 1.846 4.388 13.860 1.00 0.00 S ATOM 774 CE MET A 59 1.464 4.738 15.576 1.00 0.00 C ATOM 0 H MET A 59 2.795 0.676 10.451 1.00 0.00 H new ATOM 0 HA MET A 59 3.238 0.233 13.300 1.00 0.00 H new ATOM 0 HB2 MET A 59 3.247 2.482 12.185 1.00 0.00 H new ATOM 0 HB3 MET A 59 1.547 2.270 11.814 1.00 0.00 H new ATOM 0 HG2 MET A 59 1.004 2.171 14.212 1.00 0.00 H new ATOM 0 HG3 MET A 59 2.703 2.283 14.626 1.00 0.00 H new ATOM 0 HE1 MET A 59 1.364 5.815 15.714 1.00 0.00 H new ATOM 0 HE2 MET A 59 0.528 4.249 15.847 1.00 0.00 H new ATOM 0 HE3 MET A 59 2.267 4.363 16.211 1.00 0.00 H new ATOM 784 N HIS A 60 0.297 -0.202 11.837 1.00 0.00 N ATOM 785 CA HIS A 60 -0.940 -0.984 11.888 1.00 0.00 C ATOM 786 C HIS A 60 -1.649 -0.904 10.537 1.00 0.00 C ATOM 787 O HIS A 60 -1.357 -0.016 9.733 1.00 0.00 O ATOM 788 CB HIS A 60 -1.876 -0.511 13.023 1.00 0.00 C ATOM 789 CG HIS A 60 -2.679 0.727 12.722 1.00 0.00 C ATOM 790 ND1 HIS A 60 -2.328 1.986 13.161 1.00 0.00 N ATOM 791 CD2 HIS A 60 -3.846 0.881 12.047 1.00 0.00 C ATOM 792 CE1 HIS A 60 -3.242 2.856 12.772 1.00 0.00 C ATOM 793 NE2 HIS A 60 -4.171 2.211 12.096 1.00 0.00 N ATOM 0 H HIS A 60 0.399 0.360 10.992 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.679 -2.020 12.102 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.565 -1.321 13.265 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -1.275 -0.327 13.914 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -4.413 0.100 11.562 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.230 3.917 12.974 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.999 2.634 11.677 1.00 0.00 H new ATOM 802 N SER A 61 -2.572 -1.827 10.295 1.00 0.00 N ATOM 803 CA SER A 61 -3.331 -1.857 9.050 1.00 0.00 C ATOM 804 C SER A 61 -4.629 -2.643 9.252 1.00 0.00 C ATOM 805 O SER A 61 -4.552 -3.871 9.474 1.00 0.00 O ATOM 806 CB SER A 61 -2.486 -2.461 7.914 1.00 0.00 C ATOM 807 OG SER A 61 -1.985 -3.746 8.260 1.00 0.00 O ATOM 808 OXT SER A 61 -5.712 -2.026 9.207 1.00 0.00 O ATOM 0 H SER A 61 -2.814 -2.570 10.950 1.00 0.00 H new ATOM 0 HA SER A 61 -3.586 -0.836 8.765 1.00 0.00 H new ATOM 0 HB2 SER A 61 -3.091 -2.537 7.011 1.00 0.00 H new ATOM 0 HB3 SER A 61 -1.654 -1.795 7.685 1.00 0.00 H new ATOM 0 HG SER A 61 -2.652 -4.224 8.795 1.00 0.00 H new TER 814 SER A 61 HETATM 815 ZN ZN A 62 -4.972 4.122 -0.602 1.00 0.00 ZN HETATM 816 ZN ZN A 63 6.697 -2.110 6.316 1.00 0.00 ZN