USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=10 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 14 GLN : amide:sc=-0.00734 K(o=-0.063,f=-1.2!) USER MOD Set 1.2: A 25 HIS : no HE2:sc= -0.0553 K(o=-0.063,f=-1.6) USER MOD Set 2.1: A 15 GLN : amide:sc= -0.819! C(o=-0.88!,f=-6.5!) USER MOD Set 2.2: A 60 HIS : no HD1:sc= -0.0573 X(o=-0.88,f=-0.79) USER MOD Single : A 11 ASN : amide:sc= 0.648 K(o=0.65,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.388 K(o=0.39,f=-4.9!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -131:sc= -1.24 USER MOD Single : A 32 HIS : no HD1:sc= -0.378 X(o=-0.38,f=0.026) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0307 USER MOD Single : A 48 MET CE :methyl -127:sc= -0.893 (180deg=-1.51) USER MOD Single : A 50 LYS NZ :NH3+ 176:sc= 0.769 (180deg=0.758) 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 61 SER OG : rot 75:sc= 1.81 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 10 -11.822 -1.009 17.795 1.00 0.00 N ATOM 2 CA GLU A 10 -12.178 -2.311 18.400 1.00 0.00 C ATOM 3 C GLU A 10 -11.820 -3.439 17.433 1.00 0.00 C ATOM 4 O GLU A 10 -11.572 -3.189 16.252 1.00 0.00 O ATOM 5 CB GLU A 10 -13.680 -2.332 18.747 1.00 0.00 C ATOM 6 CG GLU A 10 -14.135 -3.568 19.520 1.00 0.00 C ATOM 7 CD GLU A 10 -13.335 -3.798 20.792 1.00 0.00 C ATOM 8 OE1 GLU A 10 -13.552 -3.071 21.780 1.00 0.00 O ATOM 9 OE2 GLU A 10 -12.471 -4.704 20.804 1.00 0.00 O ATOM 0 HA GLU A 10 -11.614 -2.456 19.322 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.917 -1.445 19.334 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.254 -2.265 17.823 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -15.190 -3.463 19.774 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.047 -4.445 18.878 1.00 0.00 H new ATOM 18 N ASN A 11 -11.775 -4.671 17.941 1.00 0.00 N ATOM 19 CA ASN A 11 -11.420 -5.836 17.130 1.00 0.00 C ATOM 20 C ASN A 11 -12.387 -6.014 15.962 1.00 0.00 C ATOM 21 O ASN A 11 -13.415 -6.683 16.085 1.00 0.00 O ATOM 22 CB ASN A 11 -11.384 -7.116 17.983 1.00 0.00 C ATOM 23 CG ASN A 11 -10.236 -7.126 18.979 1.00 0.00 C ATOM 24 OD1 ASN A 11 -9.126 -7.553 18.660 1.00 0.00 O ATOM 25 ND2 ASN A 11 -10.492 -6.661 20.191 1.00 0.00 N ATOM 0 H ASN A 11 -11.981 -4.888 18.916 1.00 0.00 H new ATOM 0 HA ASN A 11 -10.423 -5.658 16.728 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -12.327 -7.216 18.521 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.298 -7.982 17.327 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.757 -6.648 20.898 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.424 -6.315 20.418 1.00 0.00 H new ATOM 32 N VAL A 12 -12.070 -5.366 14.845 1.00 0.00 N ATOM 33 CA VAL A 12 -12.824 -5.516 13.608 1.00 0.00 C ATOM 34 C VAL A 12 -11.852 -5.818 12.471 1.00 0.00 C ATOM 35 O VAL A 12 -11.163 -4.924 11.975 1.00 0.00 O ATOM 36 CB VAL A 12 -13.653 -4.248 13.265 1.00 0.00 C ATOM 37 CG1 VAL A 12 -14.498 -4.478 12.011 1.00 0.00 C ATOM 38 CG2 VAL A 12 -14.533 -3.831 14.444 1.00 0.00 C ATOM 0 H VAL A 12 -11.282 -4.722 14.774 1.00 0.00 H new ATOM 0 HA VAL A 12 -13.530 -6.336 13.740 1.00 0.00 H new ATOM 0 HB VAL A 12 -12.956 -3.434 13.063 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.071 -3.578 11.788 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -13.845 -4.710 11.170 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -15.181 -5.310 12.180 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -15.102 -2.941 14.176 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -15.220 -4.641 14.690 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.905 -3.614 15.308 1.00 0.00 H new ATOM 48 N SER A 13 -11.776 -7.086 12.096 1.00 0.00 N ATOM 49 CA SER A 13 -10.836 -7.542 11.081 1.00 0.00 C ATOM 50 C SER A 13 -11.155 -6.934 9.716 1.00 0.00 C ATOM 51 O SER A 13 -12.068 -7.383 9.019 1.00 0.00 O ATOM 52 CB SER A 13 -10.858 -9.070 11.016 1.00 0.00 C ATOM 53 OG SER A 13 -10.588 -9.631 12.294 1.00 0.00 O ATOM 0 H SER A 13 -12.361 -7.826 12.484 1.00 0.00 H new ATOM 0 HA SER A 13 -9.835 -7.210 11.357 1.00 0.00 H new ATOM 0 HB2 SER A 13 -11.831 -9.410 10.662 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.118 -9.419 10.296 1.00 0.00 H new ATOM 0 HG SER A 13 -10.608 -10.609 12.233 1.00 0.00 H new ATOM 59 N GLN A 14 -10.409 -5.897 9.356 1.00 0.00 N ATOM 60 CA GLN A 14 -10.580 -5.218 8.079 1.00 0.00 C ATOM 61 C GLN A 14 -9.299 -4.479 7.713 1.00 0.00 C ATOM 62 O GLN A 14 -8.711 -3.789 8.551 1.00 0.00 O ATOM 63 CB GLN A 14 -11.758 -4.233 8.144 1.00 0.00 C ATOM 64 CG GLN A 14 -12.025 -3.495 6.833 1.00 0.00 C ATOM 65 CD GLN A 14 -12.317 -4.438 5.676 1.00 0.00 C ATOM 66 OE1 GLN A 14 -11.410 -4.859 4.957 1.00 0.00 O ATOM 67 NE2 GLN A 14 -13.581 -4.781 5.494 1.00 0.00 N ATOM 0 H GLN A 14 -9.670 -5.504 9.940 1.00 0.00 H new ATOM 0 HA GLN A 14 -10.796 -5.963 7.313 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -12.657 -4.777 8.432 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -11.563 -3.501 8.928 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -12.870 -2.819 6.967 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -11.160 -2.879 6.585 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -14.304 -4.411 6.111 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -13.833 -5.416 4.736 1.00 0.00 H new ATOM 76 N GLN A 15 -8.873 -4.629 6.464 1.00 0.00 N ATOM 77 CA GLN A 15 -7.655 -3.987 5.983 1.00 0.00 C ATOM 78 C GLN A 15 -7.984 -2.638 5.353 1.00 0.00 C ATOM 79 O GLN A 15 -8.405 -2.559 4.198 1.00 0.00 O ATOM 80 CB GLN A 15 -6.929 -4.889 4.972 1.00 0.00 C ATOM 81 CG GLN A 15 -6.428 -6.209 5.556 1.00 0.00 C ATOM 82 CD GLN A 15 -5.339 -6.035 6.609 1.00 0.00 C ATOM 83 OE1 GLN A 15 -5.296 -5.039 7.331 1.00 0.00 O ATOM 84 NE2 GLN A 15 -4.448 -7.009 6.701 1.00 0.00 N ATOM 0 H GLN A 15 -9.355 -5.192 5.763 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.992 -3.824 6.832 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.604 -5.104 4.144 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.081 -4.343 4.558 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.269 -6.743 5.999 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.045 -6.832 4.748 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.514 -7.820 6.086 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.695 -6.948 7.387 1.00 0.00 H new ATOM 93 N ASN A 16 -7.817 -1.581 6.132 1.00 0.00 N ATOM 94 CA ASN A 16 -8.077 -0.230 5.659 1.00 0.00 C ATOM 95 C ASN A 16 -6.781 0.431 5.199 1.00 0.00 C ATOM 96 O ASN A 16 -5.732 0.284 5.827 1.00 0.00 O ATOM 97 CB ASN A 16 -8.748 0.612 6.756 1.00 0.00 C ATOM 98 CG ASN A 16 -7.899 0.766 8.014 1.00 0.00 C ATOM 99 OD1 ASN A 16 -7.135 -0.129 8.385 1.00 0.00 O ATOM 100 ND2 ASN A 16 -8.033 1.906 8.677 1.00 0.00 N ATOM 0 H ASN A 16 -7.501 -1.633 7.100 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.758 -0.290 4.810 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.973 1.601 6.357 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.699 0.152 7.024 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.493 2.068 9.527 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.676 2.621 8.337 1.00 0.00 H new ATOM 107 N CYS A 17 -6.861 1.138 4.084 1.00 0.00 N ATOM 108 CA CYS A 17 -5.716 1.838 3.518 1.00 0.00 C ATOM 109 C CYS A 17 -5.442 3.142 4.261 1.00 0.00 C ATOM 110 O CYS A 17 -6.213 4.090 4.138 1.00 0.00 O ATOM 111 CB CYS A 17 -5.978 2.161 2.049 1.00 0.00 C ATOM 112 SG CYS A 17 -4.726 3.258 1.310 1.00 0.00 S ATOM 0 H CYS A 17 -7.720 1.244 3.545 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.849 1.185 3.615 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.014 1.231 1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.958 2.629 1.958 1.00 0.00 H new ATOM 117 N PRO A 18 -4.326 3.229 5.009 1.00 0.00 N ATOM 118 CA PRO A 18 -3.953 4.460 5.719 1.00 0.00 C ATOM 119 C PRO A 18 -3.455 5.540 4.755 1.00 0.00 C ATOM 120 O PRO A 18 -3.336 6.706 5.122 1.00 0.00 O ATOM 121 CB PRO A 18 -2.830 4.002 6.657 1.00 0.00 C ATOM 122 CG PRO A 18 -2.218 2.834 5.962 1.00 0.00 C ATOM 123 CD PRO A 18 -3.345 2.143 5.237 1.00 0.00 C ATOM 0 HA PRO A 18 -4.795 4.912 6.244 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.100 4.795 6.819 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.219 3.722 7.636 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.445 3.156 5.264 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.743 2.161 6.675 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.008 1.703 4.299 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.771 1.336 5.833 1.00 0.00 H new ATOM 131 N ILE A 19 -3.182 5.133 3.515 1.00 0.00 N ATOM 132 CA ILE A 19 -2.658 6.041 2.492 1.00 0.00 C ATOM 133 C ILE A 19 -3.734 7.033 2.028 1.00 0.00 C ATOM 134 O ILE A 19 -3.420 8.073 1.457 1.00 0.00 O ATOM 135 CB ILE A 19 -2.104 5.260 1.261 1.00 0.00 C ATOM 136 CG1 ILE A 19 -1.166 4.125 1.713 1.00 0.00 C ATOM 137 CG2 ILE A 19 -1.368 6.204 0.304 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.091 4.601 2.410 1.00 0.00 C ATOM 0 H ILE A 19 -3.316 4.175 3.193 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.838 6.594 2.950 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.951 4.822 0.732 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.712 3.463 2.385 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.884 3.533 0.842 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.990 5.637 -0.547 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.055 6.973 -0.048 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.534 6.674 0.826 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.696 3.741 2.696 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.662 5.238 1.735 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.179 5.167 3.302 1.00 0.00 H new ATOM 150 N CYS A 20 -5.007 6.710 2.274 1.00 0.00 N ATOM 151 CA CYS A 20 -6.105 7.591 1.854 1.00 0.00 C ATOM 152 C CYS A 20 -7.438 7.176 2.482 1.00 0.00 C ATOM 153 O CYS A 20 -8.498 7.552 1.985 1.00 0.00 O ATOM 154 CB CYS A 20 -6.238 7.587 0.323 1.00 0.00 C ATOM 155 SG CYS A 20 -6.876 6.023 -0.360 1.00 0.00 S ATOM 0 H CYS A 20 -5.302 5.860 2.754 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.863 8.596 2.199 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.900 8.399 0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.262 7.793 -0.117 1.00 0.00 H new ATOM 160 N LEU A 21 -7.377 6.419 3.584 1.00 0.00 N ATOM 161 CA LEU A 21 -8.581 5.908 4.256 1.00 0.00 C ATOM 162 C LEU A 21 -9.537 5.268 3.243 1.00 0.00 C ATOM 163 O LEU A 21 -10.579 5.831 2.912 1.00 0.00 O ATOM 164 CB LEU A 21 -9.295 7.022 5.049 1.00 0.00 C ATOM 165 CG LEU A 21 -8.544 7.557 6.290 1.00 0.00 C ATOM 166 CD1 LEU A 21 -7.252 8.273 5.900 1.00 0.00 C ATOM 167 CD2 LEU A 21 -9.448 8.481 7.105 1.00 0.00 C ATOM 0 H LEU A 21 -6.503 6.145 4.032 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.267 5.142 4.965 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.483 7.857 4.375 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.266 6.647 5.370 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.271 6.701 6.907 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.752 8.635 6.798 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.596 7.579 5.374 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.485 9.116 5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.903 8.848 7.975 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.757 9.324 6.488 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.329 7.930 7.435 1.00 0.00 H new ATOM 179 N GLU A 22 -9.159 4.092 2.749 1.00 0.00 N ATOM 180 CA GLU A 22 -9.898 3.420 1.675 1.00 0.00 C ATOM 181 C GLU A 22 -9.843 1.902 1.827 1.00 0.00 C ATOM 182 O GLU A 22 -9.264 1.388 2.781 1.00 0.00 O ATOM 183 CB GLU A 22 -9.335 3.829 0.303 1.00 0.00 C ATOM 184 CG GLU A 22 -9.947 5.106 -0.263 1.00 0.00 C ATOM 185 CD GLU A 22 -11.426 4.947 -0.580 1.00 0.00 C ATOM 186 OE1 GLU A 22 -11.784 3.964 -1.266 1.00 0.00 O ATOM 187 OE2 GLU A 22 -12.232 5.808 -0.169 1.00 0.00 O ATOM 0 H GLU A 22 -8.340 3.579 3.076 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.940 3.731 1.744 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.257 3.962 0.389 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.500 3.015 -0.403 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.817 5.917 0.453 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.412 5.392 -1.169 1.00 0.00 H new ATOM 194 N ASP A 23 -10.427 1.201 0.859 1.00 0.00 N ATOM 195 CA ASP A 23 -10.521 -0.261 0.885 1.00 0.00 C ATOM 196 C ASP A 23 -9.207 -0.928 0.485 1.00 0.00 C ATOM 197 O ASP A 23 -8.515 -0.470 -0.428 1.00 0.00 O ATOM 198 CB ASP A 23 -11.640 -0.727 -0.064 1.00 0.00 C ATOM 199 CG ASP A 23 -11.525 -2.198 -0.449 1.00 0.00 C ATOM 200 OD1 ASP A 23 -11.857 -3.070 0.379 1.00 0.00 O ATOM 201 OD2 ASP A 23 -11.111 -2.490 -1.596 1.00 0.00 O ATOM 0 H ASP A 23 -10.849 1.627 0.034 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.747 -0.556 1.910 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.606 -0.557 0.412 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.618 -0.118 -0.968 1.00 0.00 H new ATOM 206 N ILE A 24 -8.866 -2.000 1.199 1.00 0.00 N ATOM 207 CA ILE A 24 -7.774 -2.885 0.837 1.00 0.00 C ATOM 208 C ILE A 24 -8.135 -4.319 1.228 1.00 0.00 C ATOM 209 O ILE A 24 -8.749 -4.548 2.270 1.00 0.00 O ATOM 210 CB ILE A 24 -6.446 -2.464 1.524 1.00 0.00 C ATOM 211 CG1 ILE A 24 -5.798 -1.294 0.769 1.00 0.00 C ATOM 212 CG2 ILE A 24 -5.484 -3.643 1.635 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.473 -0.850 1.345 1.00 0.00 C ATOM 0 H ILE A 24 -9.349 -2.276 2.054 1.00 0.00 H new ATOM 0 HA ILE A 24 -7.622 -2.820 -0.240 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.678 -2.133 2.536 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.652 -1.583 -0.272 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.485 -0.448 0.771 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.564 -3.317 2.120 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.945 -4.434 2.226 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.255 -4.021 0.639 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.080 -0.021 0.757 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.614 -0.528 2.377 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.768 -1.681 1.317 1.00 0.00 H new ATOM 225 N HIS A 25 -7.785 -5.275 0.375 1.00 0.00 N ATOM 226 CA HIS A 25 -7.996 -6.690 0.668 1.00 0.00 C ATOM 227 C HIS A 25 -6.869 -7.534 0.080 1.00 0.00 C ATOM 228 O HIS A 25 -6.015 -7.023 -0.644 1.00 0.00 O ATOM 229 CB HIS A 25 -9.370 -7.161 0.158 1.00 0.00 C ATOM 230 CG HIS A 25 -10.499 -6.817 1.088 1.00 0.00 C ATOM 231 ND1 HIS A 25 -11.410 -5.815 0.842 1.00 0.00 N ATOM 232 CD2 HIS A 25 -10.857 -7.357 2.280 1.00 0.00 C ATOM 233 CE1 HIS A 25 -12.275 -5.754 1.838 1.00 0.00 C ATOM 234 NE2 HIS A 25 -11.962 -6.678 2.722 1.00 0.00 N ATOM 0 H HIS A 25 -7.351 -5.095 -0.531 1.00 0.00 H new ATOM 0 HA HIS A 25 -7.985 -6.820 1.750 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.562 -6.712 -0.817 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.345 -8.241 0.012 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -11.416 -5.213 0.018 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.362 -8.172 2.787 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.101 -5.062 1.915 1.00 0.00 H new ATOM 243 N THR A 26 -6.885 -8.825 0.400 1.00 0.00 N ATOM 244 CA THR A 26 -5.806 -9.745 0.042 1.00 0.00 C ATOM 245 C THR A 26 -5.589 -9.842 -1.476 1.00 0.00 C ATOM 246 O THR A 26 -4.492 -10.187 -1.929 1.00 0.00 O ATOM 247 CB THR A 26 -6.097 -11.149 0.622 1.00 0.00 C ATOM 248 OG1 THR A 26 -6.276 -11.051 2.045 1.00 0.00 O ATOM 249 CG2 THR A 26 -4.968 -12.130 0.317 1.00 0.00 C ATOM 0 H THR A 26 -7.647 -9.265 0.916 1.00 0.00 H new ATOM 0 HA THR A 26 -4.888 -9.345 0.473 1.00 0.00 H new ATOM 0 HB THR A 26 -7.006 -11.526 0.152 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.462 -11.940 2.413 1.00 0.00 H new ATOM 0 HG21 THR A 26 -5.209 -13.105 0.741 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.848 -12.223 -0.762 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.039 -11.764 0.755 1.00 0.00 H new ATOM 257 N SER A 27 -6.632 -9.544 -2.250 1.00 0.00 N ATOM 258 CA SER A 27 -6.559 -9.601 -3.709 1.00 0.00 C ATOM 259 C SER A 27 -5.411 -8.728 -4.233 1.00 0.00 C ATOM 260 O SER A 27 -5.545 -7.508 -4.366 1.00 0.00 O ATOM 261 CB SER A 27 -7.894 -9.162 -4.324 1.00 0.00 C ATOM 262 OG SER A 27 -7.912 -9.364 -5.729 1.00 0.00 O ATOM 0 H SER A 27 -7.542 -9.259 -1.888 1.00 0.00 H new ATOM 0 HA SER A 27 -6.361 -10.632 -4.004 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.709 -9.722 -3.865 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.068 -8.108 -4.105 1.00 0.00 H new ATOM 0 HG SER A 27 -8.227 -8.549 -6.173 1.00 0.00 H new ATOM 268 N ARG A 28 -4.283 -9.374 -4.527 1.00 0.00 N ATOM 269 CA ARG A 28 -3.059 -8.682 -4.929 1.00 0.00 C ATOM 270 C ARG A 28 -3.219 -7.990 -6.284 1.00 0.00 C ATOM 271 O ARG A 28 -2.523 -7.014 -6.571 1.00 0.00 O ATOM 272 CB ARG A 28 -1.882 -9.676 -4.945 1.00 0.00 C ATOM 273 CG ARG A 28 -0.520 -9.069 -5.298 1.00 0.00 C ATOM 274 CD ARG A 28 -0.240 -9.092 -6.798 1.00 0.00 C ATOM 275 NE ARG A 28 -0.262 -10.458 -7.329 1.00 0.00 N ATOM 276 CZ ARG A 28 0.548 -10.908 -8.286 1.00 0.00 C ATOM 277 NH1 ARG A 28 1.415 -10.091 -8.872 1.00 0.00 N ATOM 278 NH2 ARG A 28 0.475 -12.176 -8.662 1.00 0.00 N ATOM 0 H ARG A 28 -4.192 -10.389 -4.493 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.850 -7.900 -4.199 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.810 -10.144 -3.963 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.105 -10.468 -5.660 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.481 -8.040 -4.940 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.265 -9.618 -4.777 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.983 -8.487 -7.317 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.732 -8.640 -6.994 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.944 -11.108 -6.939 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.464 -9.112 -8.590 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.032 -10.442 -9.604 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.198 -12.801 -8.219 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.092 -12.527 -9.394 1.00 0.00 H new ATOM 292 N VAL A 29 -4.134 -8.486 -7.117 1.00 0.00 N ATOM 293 CA VAL A 29 -4.371 -7.881 -8.429 1.00 0.00 C ATOM 294 C VAL A 29 -4.770 -6.409 -8.268 1.00 0.00 C ATOM 295 O VAL A 29 -4.456 -5.567 -9.115 1.00 0.00 O ATOM 296 CB VAL A 29 -5.461 -8.643 -9.233 1.00 0.00 C ATOM 297 CG1 VAL A 29 -6.827 -8.548 -8.555 1.00 0.00 C ATOM 298 CG2 VAL A 29 -5.529 -8.137 -10.675 1.00 0.00 C ATOM 0 H VAL A 29 -4.718 -9.296 -6.911 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.440 -7.947 -8.992 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.178 -9.696 -9.255 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.565 -9.092 -9.145 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.769 -8.982 -7.557 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.123 -7.502 -8.479 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.299 -8.686 -11.217 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.771 -7.074 -10.677 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.565 -8.290 -11.160 1.00 0.00 H new ATOM 308 N VAL A 30 -5.441 -6.113 -7.156 1.00 0.00 N ATOM 309 CA VAL A 30 -5.839 -4.750 -6.828 1.00 0.00 C ATOM 310 C VAL A 30 -4.820 -4.122 -5.879 1.00 0.00 C ATOM 311 O VAL A 30 -4.338 -3.011 -6.110 1.00 0.00 O ATOM 312 CB VAL A 30 -7.242 -4.712 -6.169 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.644 -3.281 -5.814 1.00 0.00 C ATOM 314 CG2 VAL A 30 -8.284 -5.360 -7.080 1.00 0.00 C ATOM 0 H VAL A 30 -5.721 -6.807 -6.463 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.879 -4.184 -7.759 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.195 -5.285 -5.243 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.632 -3.284 -5.353 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.919 -2.862 -5.116 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.668 -2.675 -6.719 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.261 -5.323 -6.599 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.325 -4.821 -8.027 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.010 -6.399 -7.265 1.00 0.00 H new ATOM 324 N ALA A 31 -4.492 -4.853 -4.816 1.00 0.00 N ATOM 325 CA ALA A 31 -3.566 -4.368 -3.798 1.00 0.00 C ATOM 326 C ALA A 31 -2.140 -4.845 -4.079 1.00 0.00 C ATOM 327 O ALA A 31 -1.804 -6.007 -3.850 1.00 0.00 O ATOM 328 CB ALA A 31 -4.024 -4.818 -2.414 1.00 0.00 C ATOM 0 H ALA A 31 -4.857 -5.789 -4.638 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.563 -3.278 -3.828 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.326 -4.450 -1.662 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.018 -4.419 -2.212 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.056 -5.907 -2.378 1.00 0.00 H new ATOM 334 N HIS A 32 -1.312 -3.937 -4.584 1.00 0.00 N ATOM 335 CA HIS A 32 0.087 -4.231 -4.884 1.00 0.00 C ATOM 336 C HIS A 32 0.852 -4.504 -3.584 1.00 0.00 C ATOM 337 O HIS A 32 0.636 -3.825 -2.578 1.00 0.00 O ATOM 338 CB HIS A 32 0.717 -3.047 -5.642 1.00 0.00 C ATOM 339 CG HIS A 32 2.074 -3.330 -6.224 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.325 -3.328 -7.580 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.259 -3.609 -5.629 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.599 -3.596 -7.790 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.188 -3.770 -6.624 1.00 0.00 N ATOM 0 H HIS A 32 -1.589 -2.979 -4.797 1.00 0.00 H new ATOM 0 HA HIS A 32 0.143 -5.119 -5.514 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.045 -2.749 -6.447 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.797 -2.198 -4.963 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.438 -3.690 -4.567 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.079 -3.662 -8.755 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.174 -3.989 -6.485 1.00 0.00 H new ATOM 352 N VAL A 33 1.736 -5.499 -3.609 1.00 0.00 N ATOM 353 CA VAL A 33 2.504 -5.882 -2.426 1.00 0.00 C ATOM 354 C VAL A 33 3.787 -5.059 -2.307 1.00 0.00 C ATOM 355 O VAL A 33 4.627 -5.067 -3.210 1.00 0.00 O ATOM 356 CB VAL A 33 2.882 -7.387 -2.456 1.00 0.00 C ATOM 357 CG1 VAL A 33 3.637 -7.789 -1.188 1.00 0.00 C ATOM 358 CG2 VAL A 33 1.644 -8.254 -2.650 1.00 0.00 C ATOM 0 H VAL A 33 1.939 -6.057 -4.439 1.00 0.00 H new ATOM 0 HA VAL A 33 1.865 -5.688 -1.565 1.00 0.00 H new ATOM 0 HB VAL A 33 3.545 -7.550 -3.306 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.890 -8.848 -1.235 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.551 -7.201 -1.107 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.009 -7.604 -0.317 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.935 -9.304 -2.668 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.948 -8.084 -1.828 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.162 -7.995 -3.593 1.00 0.00 H new ATOM 368 N LEU A 34 3.922 -4.343 -1.197 1.00 0.00 N ATOM 369 CA LEU A 34 5.162 -3.634 -0.879 1.00 0.00 C ATOM 370 C LEU A 34 6.246 -4.625 -0.450 1.00 0.00 C ATOM 371 O LEU A 34 5.934 -5.685 0.092 1.00 0.00 O ATOM 372 CB LEU A 34 4.935 -2.607 0.241 1.00 0.00 C ATOM 373 CG LEU A 34 4.108 -1.372 -0.143 1.00 0.00 C ATOM 374 CD1 LEU A 34 3.986 -0.427 1.048 1.00 0.00 C ATOM 375 CD2 LEU A 34 4.730 -0.656 -1.341 1.00 0.00 C ATOM 0 H LEU A 34 3.187 -4.236 -0.498 1.00 0.00 H new ATOM 0 HA LEU A 34 5.487 -3.108 -1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.440 -3.108 1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.907 -2.272 0.603 1.00 0.00 H new ATOM 0 HG LEU A 34 3.108 -1.700 -0.428 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.397 0.445 0.762 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.494 -0.943 1.873 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.980 -0.107 1.362 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.128 0.216 -1.596 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.742 -0.338 -1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.765 -1.335 -2.193 1.00 0.00 H new ATOM 387 N PRO A 35 7.535 -4.279 -0.656 1.00 0.00 N ATOM 388 CA PRO A 35 8.674 -5.158 -0.317 1.00 0.00 C ATOM 389 C PRO A 35 8.805 -5.442 1.188 1.00 0.00 C ATOM 390 O PRO A 35 9.732 -6.132 1.618 1.00 0.00 O ATOM 391 CB PRO A 35 9.902 -4.376 -0.827 1.00 0.00 C ATOM 392 CG PRO A 35 9.356 -3.370 -1.783 1.00 0.00 C ATOM 393 CD PRO A 35 7.995 -3.013 -1.259 1.00 0.00 C ATOM 0 HA PRO A 35 8.555 -6.143 -0.767 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.430 -3.892 -0.005 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.615 -5.039 -1.317 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.998 -2.491 -1.837 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.293 -3.781 -2.791 1.00 0.00 H new ATOM 0 HD2 PRO A 35 8.042 -2.209 -0.525 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.330 -2.679 -2.055 1.00 0.00 H new ATOM 401 N CYS A 36 7.887 -4.896 1.978 1.00 0.00 N ATOM 402 CA CYS A 36 7.884 -5.091 3.431 1.00 0.00 C ATOM 403 C CYS A 36 6.633 -5.853 3.875 1.00 0.00 C ATOM 404 O CYS A 36 6.400 -6.040 5.069 1.00 0.00 O ATOM 405 CB CYS A 36 7.957 -3.729 4.120 1.00 0.00 C ATOM 406 SG CYS A 36 7.939 -3.758 5.946 1.00 0.00 S ATOM 0 H CYS A 36 7.127 -4.309 1.636 1.00 0.00 H new ATOM 0 HA CYS A 36 8.752 -5.686 3.714 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.867 -3.226 3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.117 -3.124 3.777 1.00 0.00 H new ATOM 411 N GLY A 37 5.824 -6.281 2.903 1.00 0.00 N ATOM 412 CA GLY A 37 4.675 -7.128 3.195 1.00 0.00 C ATOM 413 C GLY A 37 3.390 -6.360 3.445 1.00 0.00 C ATOM 414 O GLY A 37 2.493 -6.857 4.129 1.00 0.00 O ATOM 0 H GLY A 37 5.945 -6.055 1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.520 -7.813 2.361 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.899 -7.737 4.071 1.00 0.00 H new ATOM 418 N HIS A 38 3.297 -5.144 2.913 1.00 0.00 N ATOM 419 CA HIS A 38 2.057 -4.362 3.003 1.00 0.00 C ATOM 420 C HIS A 38 1.312 -4.383 1.678 1.00 0.00 C ATOM 421 O HIS A 38 1.909 -4.590 0.627 1.00 0.00 O ATOM 422 CB HIS A 38 2.345 -2.915 3.400 1.00 0.00 C ATOM 423 CG HIS A 38 3.149 -2.796 4.640 1.00 0.00 C ATOM 424 ND1 HIS A 38 2.797 -3.356 5.846 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.325 -2.177 4.841 1.00 0.00 C ATOM 426 CE1 HIS A 38 3.759 -3.065 6.722 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.710 -2.348 6.157 1.00 0.00 N ATOM 0 H HIS A 38 4.057 -4.677 2.418 1.00 0.00 H new ATOM 0 HA HIS A 38 1.436 -4.820 3.773 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.872 -2.420 2.585 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.401 -2.388 3.536 1.00 0.00 H new ATOM 0 HD1 HIS A 38 1.953 -3.896 6.036 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.881 -1.632 4.092 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.759 -3.375 7.756 1.00 0.00 H new ATOM 435 N LEU A 39 0.008 -4.173 1.742 1.00 0.00 N ATOM 436 CA LEU A 39 -0.829 -4.107 0.559 1.00 0.00 C ATOM 437 C LEU A 39 -1.380 -2.694 0.373 1.00 0.00 C ATOM 438 O LEU A 39 -1.686 -2.003 1.346 1.00 0.00 O ATOM 439 CB LEU A 39 -1.975 -5.110 0.703 1.00 0.00 C ATOM 440 CG LEU A 39 -1.569 -6.591 0.618 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.752 -7.497 0.954 1.00 0.00 C ATOM 442 CD2 LEU A 39 -1.020 -6.918 -0.768 1.00 0.00 C ATOM 0 H LEU A 39 -0.499 -4.043 2.617 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.235 -4.356 -0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.466 -4.940 1.661 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.712 -4.908 -0.074 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.783 -6.771 1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.442 -8.540 0.888 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.097 -7.285 1.966 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.562 -7.314 0.249 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.738 -7.970 -0.809 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.784 -6.718 -1.519 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.145 -6.300 -0.968 1.00 0.00 H new ATOM 454 N LEU A 40 -1.469 -2.263 -0.881 1.00 0.00 N ATOM 455 CA LEU A 40 -2.086 -0.983 -1.240 1.00 0.00 C ATOM 456 C LEU A 40 -2.523 -1.013 -2.701 1.00 0.00 C ATOM 457 O LEU A 40 -1.817 -1.566 -3.542 1.00 0.00 O ATOM 458 CB LEU A 40 -1.134 0.211 -0.978 1.00 0.00 C ATOM 459 CG LEU A 40 0.377 -0.100 -0.930 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.866 -0.718 -2.237 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.167 1.166 -0.605 1.00 0.00 C ATOM 0 H LEU A 40 -1.116 -2.789 -1.681 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.960 -0.840 -0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.303 0.957 -1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.417 0.669 -0.030 1.00 0.00 H new ATOM 0 HG LEU A 40 0.542 -0.832 -0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.934 -0.923 -2.165 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.330 -1.649 -2.423 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.684 -0.024 -3.058 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.231 0.933 -0.574 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.982 1.917 -1.373 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.852 1.553 0.364 1.00 0.00 H new ATOM 473 N HIS A 41 -3.692 -0.436 -3.000 1.00 0.00 N ATOM 474 CA HIS A 41 -4.198 -0.422 -4.376 1.00 0.00 C ATOM 475 C HIS A 41 -3.179 0.202 -5.331 1.00 0.00 C ATOM 476 O HIS A 41 -2.344 1.019 -4.923 1.00 0.00 O ATOM 477 CB HIS A 41 -5.564 0.285 -4.511 1.00 0.00 C ATOM 478 CG HIS A 41 -5.951 1.142 -3.357 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.738 0.734 -2.307 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.623 2.415 -3.101 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.848 1.764 -1.463 1.00 0.00 C ATOM 482 NE2 HIS A 41 -6.181 2.818 -1.900 1.00 0.00 N ATOM 0 H HIS A 41 -4.298 0.021 -2.318 1.00 0.00 H new ATOM 0 HA HIS A 41 -4.352 -1.465 -4.652 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.549 0.900 -5.411 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -6.334 -0.472 -4.655 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -7.161 -0.187 -2.193 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -5.012 3.037 -3.739 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.410 1.739 -0.541 1.00 0.00 H new ATOM 490 N ARG A 42 -3.302 -0.171 -6.601 1.00 0.00 N ATOM 491 CA ARG A 42 -2.301 0.106 -7.638 1.00 0.00 C ATOM 492 C ARG A 42 -1.754 1.537 -7.579 1.00 0.00 C ATOM 493 O ARG A 42 -0.553 1.741 -7.408 1.00 0.00 O ATOM 494 CB ARG A 42 -2.901 -0.163 -9.026 1.00 0.00 C ATOM 495 CG ARG A 42 -3.611 -1.512 -9.148 1.00 0.00 C ATOM 496 CD ARG A 42 -2.693 -2.688 -8.830 1.00 0.00 C ATOM 497 NE ARG A 42 -1.583 -2.792 -9.778 1.00 0.00 N ATOM 498 CZ ARG A 42 -1.293 -3.888 -10.479 1.00 0.00 C ATOM 499 NH1 ARG A 42 -2.033 -4.984 -10.354 1.00 0.00 N ATOM 500 NH2 ARG A 42 -0.269 -3.882 -11.320 1.00 0.00 N ATOM 0 H ARG A 42 -4.112 -0.683 -6.949 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.461 -0.563 -7.452 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.609 0.631 -9.264 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.106 -0.115 -9.770 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.467 -1.531 -8.473 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.001 -1.623 -10.160 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.298 -2.576 -7.820 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -3.270 -3.612 -8.846 1.00 0.00 H new ATOM 0 HE ARG A 42 -0.992 -1.971 -9.911 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.830 -4.991 -9.718 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.804 -5.818 -10.894 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.296 -3.040 -11.430 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -0.045 -4.720 -11.857 1.00 0.00 H new ATOM 514 N THR A 43 -2.632 2.521 -7.722 1.00 0.00 N ATOM 515 CA THR A 43 -2.207 3.917 -7.791 1.00 0.00 C ATOM 516 C THR A 43 -1.623 4.391 -6.457 1.00 0.00 C ATOM 517 O THR A 43 -0.640 5.137 -6.431 1.00 0.00 O ATOM 518 CB THR A 43 -3.379 4.829 -8.209 1.00 0.00 C ATOM 519 OG1 THR A 43 -4.020 4.276 -9.369 1.00 0.00 O ATOM 520 CG2 THR A 43 -2.896 6.244 -8.513 1.00 0.00 C ATOM 0 H THR A 43 -3.640 2.381 -7.792 1.00 0.00 H new ATOM 0 HA THR A 43 -1.425 3.981 -8.548 1.00 0.00 H new ATOM 0 HB THR A 43 -4.087 4.884 -7.382 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.766 4.852 -9.636 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.744 6.863 -8.805 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.426 6.667 -7.625 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.172 6.214 -9.327 1.00 0.00 H new ATOM 528 N CYS A 44 -2.209 3.936 -5.351 1.00 0.00 N ATOM 529 CA CYS A 44 -1.722 4.312 -4.023 1.00 0.00 C ATOM 530 C CYS A 44 -0.288 3.817 -3.824 1.00 0.00 C ATOM 531 O CYS A 44 0.483 4.401 -3.060 1.00 0.00 O ATOM 532 CB CYS A 44 -2.638 3.753 -2.928 1.00 0.00 C ATOM 533 SG CYS A 44 -3.393 5.012 -1.847 1.00 0.00 S ATOM 0 H CYS A 44 -3.015 3.311 -5.346 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.730 5.400 -3.950 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.433 3.175 -3.399 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.064 3.062 -2.311 1.00 0.00 H new ATOM 538 N TYR A 45 0.057 2.733 -4.523 1.00 0.00 N ATOM 539 CA TYR A 45 1.417 2.199 -4.508 1.00 0.00 C ATOM 540 C TYR A 45 2.394 3.239 -5.043 1.00 0.00 C ATOM 541 O TYR A 45 3.431 3.504 -4.434 1.00 0.00 O ATOM 542 CB TYR A 45 1.484 0.913 -5.347 1.00 0.00 C ATOM 543 CG TYR A 45 2.894 0.438 -5.661 1.00 0.00 C ATOM 544 CD1 TYR A 45 3.723 -0.051 -4.658 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.391 0.474 -6.962 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.003 -0.487 -4.941 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.670 0.037 -7.250 1.00 0.00 C ATOM 548 CZ TYR A 45 5.471 -0.441 -6.236 1.00 0.00 C ATOM 549 OH TYR A 45 6.745 -0.878 -6.517 1.00 0.00 O ATOM 0 H TYR A 45 -0.592 2.207 -5.109 1.00 0.00 H new ATOM 0 HA TYR A 45 1.695 1.960 -3.482 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.957 0.120 -4.816 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.952 1.078 -6.284 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.361 -0.091 -3.641 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.766 0.850 -7.759 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.635 -0.863 -4.150 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.040 0.070 -8.264 1.00 0.00 H new ATOM 0 HH TYR A 45 6.920 -0.780 -7.476 1.00 0.00 H new ATOM 559 N GLU A 46 2.036 3.836 -6.175 1.00 0.00 N ATOM 560 CA GLU A 46 2.862 4.859 -6.809 1.00 0.00 C ATOM 561 C GLU A 46 3.040 6.054 -5.875 1.00 0.00 C ATOM 562 O GLU A 46 4.148 6.551 -5.687 1.00 0.00 O ATOM 563 CB GLU A 46 2.218 5.313 -8.125 1.00 0.00 C ATOM 564 CG GLU A 46 2.052 4.192 -9.146 1.00 0.00 C ATOM 565 CD GLU A 46 1.318 4.639 -10.400 1.00 0.00 C ATOM 566 OE1 GLU A 46 1.877 5.454 -11.165 1.00 0.00 O ATOM 567 OE2 GLU A 46 0.185 4.167 -10.638 1.00 0.00 O ATOM 0 H GLU A 46 1.172 3.627 -6.676 1.00 0.00 H new ATOM 0 HA GLU A 46 3.843 4.433 -7.021 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.240 5.745 -7.911 1.00 0.00 H new ATOM 0 HB3 GLU A 46 2.827 6.104 -8.563 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.035 3.811 -9.423 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.508 3.367 -8.687 1.00 0.00 H new ATOM 574 N GLU A 47 1.936 6.489 -5.277 1.00 0.00 N ATOM 575 CA GLU A 47 1.925 7.659 -4.402 1.00 0.00 C ATOM 576 C GLU A 47 2.787 7.447 -3.158 1.00 0.00 C ATOM 577 O GLU A 47 3.490 8.359 -2.715 1.00 0.00 O ATOM 578 CB GLU A 47 0.484 7.984 -4.005 1.00 0.00 C ATOM 579 CG GLU A 47 -0.423 8.242 -5.203 1.00 0.00 C ATOM 580 CD GLU A 47 0.022 9.442 -6.026 1.00 0.00 C ATOM 581 OE1 GLU A 47 -0.425 10.570 -5.726 1.00 0.00 O ATOM 582 OE2 GLU A 47 0.823 9.267 -6.971 1.00 0.00 O ATOM 0 H GLU A 47 1.025 6.043 -5.384 1.00 0.00 H new ATOM 0 HA GLU A 47 2.353 8.498 -4.950 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.079 7.157 -3.422 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.481 8.862 -3.359 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.440 7.357 -5.838 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.443 8.404 -4.854 1.00 0.00 H new ATOM 589 N MET A 48 2.728 6.245 -2.596 1.00 0.00 N ATOM 590 CA MET A 48 3.508 5.918 -1.405 1.00 0.00 C ATOM 591 C MET A 48 4.984 5.777 -1.778 1.00 0.00 C ATOM 592 O MET A 48 5.860 6.406 -1.172 1.00 0.00 O ATOM 593 CB MET A 48 2.986 4.621 -0.765 1.00 0.00 C ATOM 594 CG MET A 48 3.549 4.335 0.627 1.00 0.00 C ATOM 595 SD MET A 48 5.338 4.093 0.646 1.00 0.00 S ATOM 596 CE MET A 48 5.506 2.650 -0.403 1.00 0.00 C ATOM 0 H MET A 48 2.149 5.481 -2.944 1.00 0.00 H new ATOM 0 HA MET A 48 3.404 6.723 -0.678 1.00 0.00 H new ATOM 0 HB2 MET A 48 1.899 4.673 -0.701 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.227 3.784 -1.420 1.00 0.00 H new ATOM 0 HG2 MET A 48 3.295 5.163 1.290 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.066 3.445 1.030 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.080 1.885 0.120 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.518 2.259 -0.645 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.022 2.927 -1.322 1.00 0.00 H new ATOM 606 N LEU A 49 5.244 4.965 -2.803 1.00 0.00 N ATOM 607 CA LEU A 49 6.603 4.716 -3.285 1.00 0.00 C ATOM 608 C LEU A 49 7.257 6.019 -3.750 1.00 0.00 C ATOM 609 O LEU A 49 8.480 6.157 -3.711 1.00 0.00 O ATOM 610 CB LEU A 49 6.584 3.683 -4.423 1.00 0.00 C ATOM 611 CG LEU A 49 7.962 3.310 -5.003 1.00 0.00 C ATOM 612 CD1 LEU A 49 8.836 2.633 -3.948 1.00 0.00 C ATOM 613 CD2 LEU A 49 7.807 2.418 -6.233 1.00 0.00 C ATOM 0 H LEU A 49 4.522 4.463 -3.321 1.00 0.00 H new ATOM 0 HA LEU A 49 7.194 4.314 -2.462 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.105 2.775 -4.058 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.962 4.069 -5.230 1.00 0.00 H new ATOM 0 HG LEU A 49 8.459 4.230 -5.310 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.803 2.380 -4.384 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.983 3.311 -3.108 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.347 1.724 -3.599 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.792 2.167 -6.627 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.283 1.503 -5.956 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.236 2.946 -6.996 1.00 0.00 H new ATOM 625 N LYS A 50 6.424 6.964 -4.189 1.00 0.00 N ATOM 626 CA LYS A 50 6.884 8.290 -4.609 1.00 0.00 C ATOM 627 C LYS A 50 7.804 8.893 -3.544 1.00 0.00 C ATOM 628 O LYS A 50 8.805 9.538 -3.860 1.00 0.00 O ATOM 629 CB LYS A 50 5.675 9.214 -4.835 1.00 0.00 C ATOM 630 CG LYS A 50 5.994 10.494 -5.608 1.00 0.00 C ATOM 631 CD LYS A 50 4.851 11.511 -5.539 1.00 0.00 C ATOM 632 CE LYS A 50 3.498 10.902 -5.909 1.00 0.00 C ATOM 633 NZ LYS A 50 3.458 10.398 -7.307 1.00 0.00 N ATOM 0 H LYS A 50 5.415 6.833 -4.264 1.00 0.00 H new ATOM 0 HA LYS A 50 7.441 8.190 -5.541 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.906 8.661 -5.374 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.254 9.484 -3.867 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.902 10.943 -5.206 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.196 10.246 -6.650 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.796 11.923 -4.531 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.067 12.341 -6.211 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.274 10.083 -5.225 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.718 11.652 -5.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.543 9.936 -7.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.577 11.193 -7.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.226 9.712 -7.451 1.00 0.00 H new ATOM 647 N GLU A 51 7.451 8.666 -2.279 1.00 0.00 N ATOM 648 CA GLU A 51 8.249 9.134 -1.149 1.00 0.00 C ATOM 649 C GLU A 51 9.220 8.053 -0.682 1.00 0.00 C ATOM 650 O GLU A 51 10.356 8.349 -0.306 1.00 0.00 O ATOM 651 CB GLU A 51 7.334 9.551 0.012 1.00 0.00 C ATOM 652 CG GLU A 51 6.620 10.878 -0.207 1.00 0.00 C ATOM 653 CD GLU A 51 7.594 12.040 -0.325 1.00 0.00 C ATOM 654 OE1 GLU A 51 8.191 12.428 0.702 1.00 0.00 O ATOM 655 OE2 GLU A 51 7.775 12.569 -1.442 1.00 0.00 O ATOM 0 H GLU A 51 6.609 8.156 -2.011 1.00 0.00 H new ATOM 0 HA GLU A 51 8.826 9.998 -1.478 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.589 8.772 0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 51 7.928 9.616 0.924 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.016 10.819 -1.112 1.00 0.00 H new ATOM 0 HG3 GLU A 51 5.936 11.062 0.621 1.00 0.00 H new ATOM 662 N GLY A 52 8.757 6.803 -0.692 1.00 0.00 N ATOM 663 CA GLY A 52 9.588 5.688 -0.256 1.00 0.00 C ATOM 664 C GLY A 52 9.978 5.794 1.209 1.00 0.00 C ATOM 665 O GLY A 52 10.953 5.181 1.648 1.00 0.00 O ATOM 0 H GLY A 52 7.819 6.541 -0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.052 4.753 -0.420 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.490 5.650 -0.867 1.00 0.00 H new ATOM 669 N TYR A 53 9.208 6.576 1.960 1.00 0.00 N ATOM 670 CA TYR A 53 9.468 6.807 3.381 1.00 0.00 C ATOM 671 C TYR A 53 9.166 5.562 4.218 1.00 0.00 C ATOM 672 O TYR A 53 8.869 4.490 3.677 1.00 0.00 O ATOM 673 CB TYR A 53 8.639 8.009 3.884 1.00 0.00 C ATOM 674 CG TYR A 53 7.156 7.991 3.510 1.00 0.00 C ATOM 675 CD1 TYR A 53 6.469 6.800 3.268 1.00 0.00 C ATOM 676 CD2 TYR A 53 6.441 9.181 3.406 1.00 0.00 C ATOM 677 CE1 TYR A 53 5.130 6.799 2.932 1.00 0.00 C ATOM 678 CE2 TYR A 53 5.099 9.185 3.071 1.00 0.00 C ATOM 679 CZ TYR A 53 4.450 7.992 2.836 1.00 0.00 C ATOM 680 OH TYR A 53 3.114 7.992 2.500 1.00 0.00 O ATOM 0 H TYR A 53 8.388 7.067 1.604 1.00 0.00 H new ATOM 0 HA TYR A 53 10.528 7.032 3.496 1.00 0.00 H new ATOM 0 HB2 TYR A 53 8.721 8.055 4.970 1.00 0.00 H new ATOM 0 HB3 TYR A 53 9.083 8.924 3.492 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.996 5.860 3.345 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.944 10.119 3.590 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.618 5.866 2.745 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.562 10.119 2.994 1.00 0.00 H new ATOM 0 HH TYR A 53 2.783 8.914 2.476 1.00 0.00 H new ATOM 690 N ARG A 54 9.247 5.712 5.539 1.00 0.00 N ATOM 691 CA ARG A 54 8.892 4.641 6.463 1.00 0.00 C ATOM 692 C ARG A 54 7.426 4.264 6.259 1.00 0.00 C ATOM 693 O ARG A 54 6.569 5.136 6.116 1.00 0.00 O ATOM 694 CB ARG A 54 9.150 5.072 7.920 1.00 0.00 C ATOM 695 CG ARG A 54 10.615 4.971 8.364 1.00 0.00 C ATOM 696 CD ARG A 54 11.578 5.672 7.407 1.00 0.00 C ATOM 697 NE ARG A 54 11.256 7.090 7.223 1.00 0.00 N ATOM 698 CZ ARG A 54 11.782 7.860 6.269 1.00 0.00 C ATOM 699 NH1 ARG A 54 12.657 7.360 5.409 1.00 0.00 N ATOM 700 NH2 ARG A 54 11.428 9.133 6.174 1.00 0.00 N ATOM 0 H ARG A 54 9.557 6.571 5.994 1.00 0.00 H new ATOM 0 HA ARG A 54 9.515 3.770 6.261 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.816 6.102 8.045 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.540 4.456 8.581 1.00 0.00 H new ATOM 0 HG2 ARG A 54 10.718 5.406 9.358 1.00 0.00 H new ATOM 0 HG3 ARG A 54 10.893 3.920 8.445 1.00 0.00 H new ATOM 0 HD2 ARG A 54 12.595 5.581 7.789 1.00 0.00 H new ATOM 0 HD3 ARG A 54 11.554 5.169 6.440 1.00 0.00 H new ATOM 0 HE ARG A 54 10.587 7.515 7.865 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.933 6.380 5.474 1.00 0.00 H new ATOM 0 HH12 ARG A 54 13.055 7.955 4.682 1.00 0.00 H new ATOM 0 HH21 ARG A 54 10.753 9.525 6.831 1.00 0.00 H new ATOM 0 HH22 ARG A 54 11.831 9.721 5.444 1.00 0.00 H new ATOM 714 N CYS A 55 7.151 2.970 6.237 1.00 0.00 N ATOM 715 CA CYS A 55 5.829 2.466 5.887 1.00 0.00 C ATOM 716 C CYS A 55 4.857 2.532 7.064 1.00 0.00 C ATOM 717 O CYS A 55 4.949 1.730 7.994 1.00 0.00 O ATOM 718 CB CYS A 55 5.938 1.028 5.381 1.00 0.00 C ATOM 719 SG CYS A 55 7.272 0.058 6.135 1.00 0.00 S ATOM 0 H CYS A 55 7.831 2.243 6.459 1.00 0.00 H new ATOM 0 HA CYS A 55 5.432 3.106 5.099 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.991 0.520 5.563 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.087 1.047 4.301 1.00 0.00 H new ATOM 724 N PRO A 56 3.871 3.453 7.012 1.00 0.00 N ATOM 725 CA PRO A 56 2.887 3.617 8.091 1.00 0.00 C ATOM 726 C PRO A 56 2.054 2.352 8.307 1.00 0.00 C ATOM 727 O PRO A 56 1.487 2.145 9.380 1.00 0.00 O ATOM 728 CB PRO A 56 2.000 4.779 7.608 1.00 0.00 C ATOM 729 CG PRO A 56 2.209 4.839 6.131 1.00 0.00 C ATOM 730 CD PRO A 56 3.630 4.399 5.902 1.00 0.00 C ATOM 0 HA PRO A 56 3.365 3.812 9.051 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.952 4.603 7.851 1.00 0.00 H new ATOM 0 HB3 PRO A 56 2.284 5.717 8.085 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.508 4.187 5.610 1.00 0.00 H new ATOM 0 HG3 PRO A 56 2.046 5.848 5.753 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.752 3.920 4.930 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.322 5.240 5.932 1.00 0.00 H new ATOM 738 N LEU A 57 2.002 1.491 7.288 1.00 0.00 N ATOM 739 CA LEU A 57 1.212 0.269 7.362 1.00 0.00 C ATOM 740 C LEU A 57 1.851 -0.731 8.327 1.00 0.00 C ATOM 741 O LEU A 57 1.226 -1.711 8.710 1.00 0.00 O ATOM 742 CB LEU A 57 1.032 -0.362 5.970 1.00 0.00 C ATOM 743 CG LEU A 57 0.299 0.514 4.929 1.00 0.00 C ATOM 744 CD1 LEU A 57 1.234 1.557 4.318 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.338 -0.345 3.841 1.00 0.00 C ATOM 0 H LEU A 57 2.498 1.621 6.406 1.00 0.00 H new ATOM 0 HA LEU A 57 0.225 0.533 7.742 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.016 -0.616 5.576 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.483 -1.297 6.083 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.496 1.046 5.451 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.686 2.155 3.590 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.619 2.206 5.105 1.00 0.00 H new ATOM 0 HD13 LEU A 57 2.065 1.055 3.822 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -0.847 0.297 3.122 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.436 -0.919 3.331 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.058 -1.028 4.292 1.00 0.00 H new ATOM 757 N CYS A 58 3.096 -0.464 8.734 1.00 0.00 N ATOM 758 CA CYS A 58 3.786 -1.304 9.722 1.00 0.00 C ATOM 759 C CYS A 58 3.067 -1.236 11.069 1.00 0.00 C ATOM 760 O CYS A 58 3.324 -2.034 11.971 1.00 0.00 O ATOM 761 CB CYS A 58 5.260 -0.877 9.864 1.00 0.00 C ATOM 762 SG CYS A 58 6.451 -2.097 9.214 1.00 0.00 S ATOM 0 H CYS A 58 3.647 0.325 8.396 1.00 0.00 H new ATOM 0 HA CYS A 58 3.767 -2.337 9.374 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.405 0.070 9.344 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.476 -0.699 10.917 1.00 0.00 H new ATOM 767 N MET A 59 2.161 -0.269 11.191 1.00 0.00 N ATOM 768 CA MET A 59 1.337 -0.114 12.384 1.00 0.00 C ATOM 769 C MET A 59 0.156 -1.087 12.351 1.00 0.00 C ATOM 770 O MET A 59 -0.324 -1.529 13.397 1.00 0.00 O ATOM 771 CB MET A 59 0.850 1.343 12.483 1.00 0.00 C ATOM 772 CG MET A 59 -0.047 1.638 13.681 1.00 0.00 C ATOM 773 SD MET A 59 -1.708 0.950 13.504 1.00 0.00 S ATOM 774 CE MET A 59 -2.508 1.594 14.974 1.00 0.00 C ATOM 0 H MET A 59 1.979 0.426 10.467 1.00 0.00 H new ATOM 0 HA MET A 59 1.932 -0.347 13.267 1.00 0.00 H new ATOM 0 HB2 MET A 59 1.719 1.999 12.527 1.00 0.00 H new ATOM 0 HB3 MET A 59 0.308 1.593 11.571 1.00 0.00 H new ATOM 0 HG2 MET A 59 0.414 1.233 14.582 1.00 0.00 H new ATOM 0 HG3 MET A 59 -0.119 2.717 13.817 1.00 0.00 H new ATOM 0 HE1 MET A 59 -3.543 1.253 15.004 1.00 0.00 H new ATOM 0 HE2 MET A 59 -1.983 1.237 15.860 1.00 0.00 H new ATOM 0 HE3 MET A 59 -2.485 2.684 14.953 1.00 0.00 H new ATOM 784 N HIS A 60 -0.285 -1.441 11.142 1.00 0.00 N ATOM 785 CA HIS A 60 -1.459 -2.298 10.958 1.00 0.00 C ATOM 786 C HIS A 60 -1.374 -3.067 9.637 1.00 0.00 C ATOM 787 O HIS A 60 -1.602 -2.499 8.568 1.00 0.00 O ATOM 788 CB HIS A 60 -2.741 -1.451 10.990 1.00 0.00 C ATOM 789 CG HIS A 60 -3.998 -2.233 10.728 1.00 0.00 C ATOM 790 ND1 HIS A 60 -4.625 -2.272 9.497 1.00 0.00 N ATOM 791 CD2 HIS A 60 -4.753 -2.996 11.553 1.00 0.00 C ATOM 792 CE1 HIS A 60 -5.708 -3.023 9.580 1.00 0.00 C ATOM 793 NE2 HIS A 60 -5.808 -3.473 10.815 1.00 0.00 N ATOM 0 H HIS A 60 0.156 -1.146 10.271 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.485 -3.020 11.774 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.822 -0.969 11.964 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.658 -0.657 10.248 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -4.561 -3.193 12.597 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -6.395 -3.233 8.773 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -6.550 -4.078 11.166 1.00 0.00 H new ATOM 802 N SER A 61 -1.024 -4.350 9.721 1.00 0.00 N ATOM 803 CA SER A 61 -0.980 -5.236 8.556 1.00 0.00 C ATOM 804 C SER A 61 -1.251 -6.682 8.989 1.00 0.00 C ATOM 805 O SER A 61 -0.334 -7.321 9.549 1.00 0.00 O ATOM 806 CB SER A 61 0.380 -5.140 7.839 1.00 0.00 C ATOM 807 OG SER A 61 0.590 -3.849 7.288 1.00 0.00 O ATOM 808 OXT SER A 61 -2.380 -7.171 8.779 1.00 0.00 O ATOM 0 H SER A 61 -0.763 -4.805 10.596 1.00 0.00 H new ATOM 0 HA SER A 61 -1.753 -4.921 7.855 1.00 0.00 H new ATOM 0 HB2 SER A 61 1.180 -5.370 8.543 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.428 -5.887 7.046 1.00 0.00 H new ATOM 0 HG SER A 61 0.812 -3.219 8.005 1.00 0.00 H new TER 814 SER A 61 HETATM 815 ZN ZN A 62 -5.318 4.289 -0.708 1.00 0.00 ZN HETATM 816 ZN ZN A 63 6.619 -2.059 6.886 1.00 0.00 ZN