USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=12 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 15 GLN :FLIP amide:sc= 0.754 F(o=1,f=1.6) USER MOD Set 1.2: A 61 SER OG : rot -124:sc= 0.859 USER MOD Set 2.1: A 16 ASN :FLIP amide:sc= 0.258 F(o=-0.6,f=0.56) USER MOD Set 2.2: A 60 HIS : no HD1:sc= 0.301 K(o=0.56,f=-0.69) USER MOD Single : A 11 ASN : amide:sc= -0.688 K(o=-0.69,f=-5.1!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0.65 K(o=0.65,f=-0.7) USER MOD Single : A 25 HIS : no HD1:sc= -0.0217 K(o=-0.022,f=-0.66) USER MOD Single : A 26 THR OG1 : rot -72:sc= 0.509 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.127 X(o=-0.13,f=-0.018) 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 154:sc= -0.275 (180deg=-2.46) USER MOD Single : A 50 LYS NZ :NH3+ 158:sc= 1.12 (180deg=0.57) USER MOD Single : A 53 TYR OH : rot 15:sc= -0.039 USER MOD Single : A 59 MET CE :methyl 155:sc= 0 (180deg=-0.468) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 10 -10.368 -8.027 16.764 1.00 0.00 N ATOM 2 CA GLU A 10 -8.910 -8.288 16.851 1.00 0.00 C ATOM 3 C GLU A 10 -8.386 -8.936 15.570 1.00 0.00 C ATOM 4 O GLU A 10 -7.194 -9.235 15.461 1.00 0.00 O ATOM 5 CB GLU A 10 -8.590 -9.194 18.046 1.00 0.00 C ATOM 6 CG GLU A 10 -9.277 -10.556 17.989 1.00 0.00 C ATOM 7 CD GLU A 10 -8.693 -11.548 18.979 1.00 0.00 C ATOM 8 OE1 GLU A 10 -8.715 -11.267 20.194 1.00 0.00 O ATOM 9 OE2 GLU A 10 -8.187 -12.604 18.545 1.00 0.00 O ATOM 0 HA GLU A 10 -8.416 -7.326 16.986 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.512 -9.344 18.098 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.886 -8.686 18.964 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.341 -10.431 18.191 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.190 -10.961 16.981 1.00 0.00 H new ATOM 18 N ASN A 11 -9.274 -9.163 14.603 1.00 0.00 N ATOM 19 CA ASN A 11 -8.898 -9.816 13.352 1.00 0.00 C ATOM 20 C ASN A 11 -9.563 -9.130 12.161 1.00 0.00 C ATOM 21 O ASN A 11 -10.690 -9.452 11.782 1.00 0.00 O ATOM 22 CB ASN A 11 -9.244 -11.318 13.382 1.00 0.00 C ATOM 23 CG ASN A 11 -10.705 -11.609 13.711 1.00 0.00 C ATOM 24 OD1 ASN A 11 -11.346 -10.878 14.468 1.00 0.00 O ATOM 25 ND2 ASN A 11 -11.237 -12.686 13.151 1.00 0.00 N ATOM 0 H ASN A 11 -10.259 -8.904 14.663 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.818 -9.724 13.239 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.006 -11.755 12.412 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.610 -11.812 14.119 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.208 -12.933 13.342 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.675 -13.268 12.529 1.00 0.00 H new ATOM 32 N VAL A 12 -8.860 -8.157 11.596 1.00 0.00 N ATOM 33 CA VAL A 12 -9.320 -7.457 10.404 1.00 0.00 C ATOM 34 C VAL A 12 -8.369 -7.726 9.234 1.00 0.00 C ATOM 35 O VAL A 12 -7.497 -6.912 8.910 1.00 0.00 O ATOM 36 CB VAL A 12 -9.474 -5.930 10.655 1.00 0.00 C ATOM 37 CG1 VAL A 12 -10.704 -5.648 11.520 1.00 0.00 C ATOM 38 CG2 VAL A 12 -8.220 -5.350 11.312 1.00 0.00 C ATOM 0 H VAL A 12 -7.960 -7.832 11.949 1.00 0.00 H new ATOM 0 HA VAL A 12 -10.308 -7.841 10.150 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.607 -5.445 9.688 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.795 -4.574 11.685 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -11.597 -6.014 11.013 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -10.598 -6.154 12.479 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.356 -4.281 11.476 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -8.048 -5.844 12.268 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.361 -5.511 10.661 1.00 0.00 H new ATOM 48 N SER A 13 -8.530 -8.902 8.625 1.00 0.00 N ATOM 49 CA SER A 13 -7.671 -9.340 7.529 1.00 0.00 C ATOM 50 C SER A 13 -7.879 -8.473 6.287 1.00 0.00 C ATOM 51 O SER A 13 -6.949 -8.260 5.503 1.00 0.00 O ATOM 52 CB SER A 13 -7.945 -10.813 7.210 1.00 0.00 C ATOM 53 OG SER A 13 -7.806 -11.617 8.373 1.00 0.00 O ATOM 0 H SER A 13 -9.256 -9.573 8.877 1.00 0.00 H new ATOM 0 HA SER A 13 -6.632 -9.231 7.839 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.952 -10.921 6.806 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.254 -11.157 6.440 1.00 0.00 H new ATOM 0 HG SER A 13 -7.987 -12.553 8.147 1.00 0.00 H new ATOM 59 N GLN A 14 -9.103 -7.982 6.106 1.00 0.00 N ATOM 60 CA GLN A 14 -9.390 -7.029 5.043 1.00 0.00 C ATOM 61 C GLN A 14 -8.751 -5.694 5.418 1.00 0.00 C ATOM 62 O GLN A 14 -9.362 -4.862 6.099 1.00 0.00 O ATOM 63 CB GLN A 14 -10.904 -6.887 4.826 1.00 0.00 C ATOM 64 CG GLN A 14 -11.283 -5.993 3.651 1.00 0.00 C ATOM 65 CD GLN A 14 -12.783 -5.934 3.415 1.00 0.00 C ATOM 66 OE1 GLN A 14 -13.507 -6.887 3.699 1.00 0.00 O ATOM 67 NE2 GLN A 14 -13.261 -4.820 2.886 1.00 0.00 N ATOM 0 H GLN A 14 -9.908 -8.229 6.681 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.972 -7.382 4.100 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -11.332 -7.877 4.668 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -11.354 -6.486 5.734 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.908 -4.985 3.832 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -10.792 -6.359 2.749 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -12.631 -4.050 2.663 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -14.260 -4.731 2.701 1.00 0.00 H new ATOM 76 N GLN A 15 -7.494 -5.543 5.013 1.00 0.00 N ATOM 77 CA GLN A 15 -6.649 -4.439 5.454 1.00 0.00 C ATOM 78 C GLN A 15 -7.201 -3.076 5.049 1.00 0.00 C ATOM 79 O GLN A 15 -7.890 -2.935 4.041 1.00 0.00 O ATOM 80 CB GLN A 15 -5.227 -4.609 4.902 1.00 0.00 C ATOM 81 CG GLN A 15 -4.527 -5.868 5.401 1.00 0.00 C ATOM 82 CD GLN A 15 -3.117 -6.013 4.858 1.00 0.00 C ATOM 83 OE1 GLN A 15 -2.150 -5.445 5.561 1.00 0.00 O flip ATOM 84 NE2 GLN A 15 -2.899 -6.617 3.810 1.00 0.00 N flip ATOM 0 H GLN A 15 -7.032 -6.184 4.368 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.632 -4.469 6.543 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.269 -4.634 3.813 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.632 -3.738 5.178 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.492 -5.851 6.490 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.113 -6.741 5.115 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.671 -7.042 3.296 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.946 -6.694 3.454 1.00 0.00 H new ATOM 93 N ASN A 16 -6.889 -2.078 5.862 1.00 0.00 N ATOM 94 CA ASN A 16 -7.226 -0.693 5.564 1.00 0.00 C ATOM 95 C ASN A 16 -6.028 -0.008 4.923 1.00 0.00 C ATOM 96 O ASN A 16 -4.881 -0.395 5.162 1.00 0.00 O ATOM 97 CB ASN A 16 -7.635 0.050 6.844 1.00 0.00 C ATOM 98 CG ASN A 16 -6.525 0.084 7.885 1.00 0.00 C ATOM 99 OD1 ASN A 16 -6.459 -0.950 8.711 1.00 0.00 O flip ATOM 100 ND2 ASN A 16 -5.733 1.027 7.945 1.00 0.00 N flip ATOM 0 H ASN A 16 -6.396 -2.204 6.746 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.069 -0.674 4.873 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.921 1.071 6.591 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.515 -0.430 7.273 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.816 1.805 7.291 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.994 1.029 8.649 1.00 0.00 H new ATOM 107 N CYS A 17 -6.289 0.994 4.098 1.00 0.00 N ATOM 108 CA CYS A 17 -5.219 1.755 3.472 1.00 0.00 C ATOM 109 C CYS A 17 -4.946 3.029 4.263 1.00 0.00 C ATOM 110 O CYS A 17 -5.729 3.970 4.192 1.00 0.00 O ATOM 111 CB CYS A 17 -5.612 2.131 2.042 1.00 0.00 C ATOM 112 SG CYS A 17 -4.369 3.147 1.188 1.00 0.00 S ATOM 0 H CYS A 17 -7.230 1.299 3.847 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.321 1.138 3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.780 1.219 1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.558 2.672 2.065 1.00 0.00 H new ATOM 117 N PRO A 18 -3.816 3.104 4.989 1.00 0.00 N ATOM 118 CA PRO A 18 -3.459 4.303 5.758 1.00 0.00 C ATOM 119 C PRO A 18 -3.031 5.448 4.841 1.00 0.00 C ATOM 120 O PRO A 18 -2.996 6.608 5.247 1.00 0.00 O ATOM 121 CB PRO A 18 -2.295 3.830 6.637 1.00 0.00 C ATOM 122 CG PRO A 18 -1.682 2.708 5.874 1.00 0.00 C ATOM 123 CD PRO A 18 -2.816 2.028 5.151 1.00 0.00 C ATOM 0 HA PRO A 18 -4.295 4.697 6.336 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.577 4.632 6.809 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.645 3.500 7.615 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.936 3.077 5.170 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.173 2.013 6.543 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.496 1.629 4.188 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.215 1.192 5.726 1.00 0.00 H new ATOM 131 N ILE A 19 -2.730 5.102 3.589 1.00 0.00 N ATOM 132 CA ILE A 19 -2.287 6.080 2.596 1.00 0.00 C ATOM 133 C ILE A 19 -3.396 7.101 2.306 1.00 0.00 C ATOM 134 O ILE A 19 -3.122 8.240 1.933 1.00 0.00 O ATOM 135 CB ILE A 19 -1.865 5.392 1.265 1.00 0.00 C ATOM 136 CG1 ILE A 19 -0.994 4.148 1.537 1.00 0.00 C ATOM 137 CG2 ILE A 19 -1.123 6.377 0.358 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.304 4.442 2.262 1.00 0.00 C ATOM 0 H ILE A 19 -2.786 4.146 3.238 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.421 6.592 3.015 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.771 5.067 0.754 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.572 3.436 2.126 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.765 3.665 0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.837 5.876 -0.567 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.774 7.220 0.127 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.229 6.737 0.867 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.855 3.514 2.413 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.906 5.128 1.666 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.086 4.896 3.229 1.00 0.00 H new ATOM 150 N CYS A 20 -4.654 6.686 2.489 1.00 0.00 N ATOM 151 CA CYS A 20 -5.797 7.563 2.209 1.00 0.00 C ATOM 152 C CYS A 20 -7.049 7.116 2.984 1.00 0.00 C ATOM 153 O CYS A 20 -8.163 7.529 2.667 1.00 0.00 O ATOM 154 CB CYS A 20 -6.081 7.594 0.696 1.00 0.00 C ATOM 155 SG CYS A 20 -6.703 6.021 0.019 1.00 0.00 S ATOM 0 H CYS A 20 -4.906 5.757 2.827 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.543 8.569 2.543 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.810 8.378 0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.165 7.865 0.171 1.00 0.00 H new ATOM 160 N LEU A 21 -6.848 6.282 4.013 1.00 0.00 N ATOM 161 CA LEU A 21 -7.941 5.786 4.873 1.00 0.00 C ATOM 162 C LEU A 21 -9.046 5.087 4.068 1.00 0.00 C ATOM 163 O LEU A 21 -10.204 5.056 4.490 1.00 0.00 O ATOM 164 CB LEU A 21 -8.527 6.934 5.711 1.00 0.00 C ATOM 165 CG LEU A 21 -7.554 7.579 6.712 1.00 0.00 C ATOM 166 CD1 LEU A 21 -8.233 8.705 7.487 1.00 0.00 C ATOM 167 CD2 LEU A 21 -6.988 6.532 7.669 1.00 0.00 C ATOM 0 H LEU A 21 -5.927 5.930 4.276 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.512 5.039 5.541 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.891 7.707 5.034 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.390 6.558 6.260 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.727 8.009 6.147 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.523 9.144 8.188 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.576 9.470 6.791 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.086 8.306 8.036 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.302 7.011 8.368 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.803 6.066 8.222 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.454 5.771 7.101 1.00 0.00 H new ATOM 179 N GLU A 22 -8.677 4.489 2.936 1.00 0.00 N ATOM 180 CA GLU A 22 -9.648 3.823 2.061 1.00 0.00 C ATOM 181 C GLU A 22 -9.549 2.299 2.153 1.00 0.00 C ATOM 182 O GLU A 22 -8.654 1.756 2.805 1.00 0.00 O ATOM 183 CB GLU A 22 -9.464 4.283 0.607 1.00 0.00 C ATOM 184 CG GLU A 22 -9.911 5.721 0.363 1.00 0.00 C ATOM 185 CD GLU A 22 -11.378 5.942 0.708 1.00 0.00 C ATOM 186 OE1 GLU A 22 -12.251 5.547 -0.097 1.00 0.00 O ATOM 187 OE2 GLU A 22 -11.668 6.503 1.785 1.00 0.00 O ATOM 0 H GLU A 22 -7.714 4.451 2.601 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.643 4.108 2.402 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.413 4.186 0.334 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.027 3.619 -0.050 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.295 6.395 0.958 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.744 5.977 -0.683 1.00 0.00 H new ATOM 194 N ASP A 23 -10.472 1.631 1.466 1.00 0.00 N ATOM 195 CA ASP A 23 -10.630 0.174 1.521 1.00 0.00 C ATOM 196 C ASP A 23 -9.497 -0.566 0.801 1.00 0.00 C ATOM 197 O ASP A 23 -8.928 -0.061 -0.172 1.00 0.00 O ATOM 198 CB ASP A 23 -11.989 -0.199 0.903 1.00 0.00 C ATOM 199 CG ASP A 23 -12.139 -1.683 0.598 1.00 0.00 C ATOM 200 OD1 ASP A 23 -12.301 -2.483 1.541 1.00 0.00 O ATOM 201 OD2 ASP A 23 -12.123 -2.050 -0.599 1.00 0.00 O ATOM 0 H ASP A 23 -11.141 2.089 0.847 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.588 -0.134 2.566 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.783 0.104 1.585 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.126 0.367 -0.018 1.00 0.00 H new ATOM 206 N ILE A 24 -9.174 -1.759 1.306 1.00 0.00 N ATOM 207 CA ILE A 24 -8.200 -2.657 0.699 1.00 0.00 C ATOM 208 C ILE A 24 -8.598 -4.104 1.002 1.00 0.00 C ATOM 209 O ILE A 24 -9.203 -4.379 2.036 1.00 0.00 O ATOM 210 CB ILE A 24 -6.759 -2.374 1.221 1.00 0.00 C ATOM 211 CG1 ILE A 24 -6.106 -1.232 0.428 1.00 0.00 C ATOM 212 CG2 ILE A 24 -5.891 -3.628 1.182 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.683 -0.934 0.844 1.00 0.00 C ATOM 0 H ILE A 24 -9.590 -2.130 2.160 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.196 -2.490 -0.378 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.842 -2.065 2.263 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.119 -1.485 -0.632 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.706 -0.330 0.548 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.894 -3.392 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.338 -4.400 1.809 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.820 -3.990 0.156 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.291 -0.117 0.239 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.664 -0.649 1.896 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.068 -1.822 0.697 1.00 0.00 H new ATOM 225 N HIS A 25 -8.276 -5.020 0.093 1.00 0.00 N ATOM 226 CA HIS A 25 -8.586 -6.438 0.282 1.00 0.00 C ATOM 227 C HIS A 25 -7.302 -7.262 0.248 1.00 0.00 C ATOM 228 O HIS A 25 -6.341 -6.893 -0.426 1.00 0.00 O ATOM 229 CB HIS A 25 -9.573 -6.921 -0.790 1.00 0.00 C ATOM 230 CG HIS A 25 -10.915 -6.254 -0.706 1.00 0.00 C ATOM 231 ND1 HIS A 25 -12.057 -6.900 -0.286 1.00 0.00 N ATOM 232 CD2 HIS A 25 -11.288 -4.985 -0.980 1.00 0.00 C ATOM 233 CE1 HIS A 25 -13.069 -6.055 -0.303 1.00 0.00 C ATOM 234 NE2 HIS A 25 -12.631 -4.882 -0.719 1.00 0.00 N ATOM 0 H HIS A 25 -7.800 -4.807 -0.784 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.056 -6.569 1.256 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.146 -6.739 -1.776 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.704 -7.999 -0.694 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.646 -4.195 -1.339 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -14.087 -6.285 -0.023 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -13.196 -4.040 -0.828 1.00 0.00 H new ATOM 243 N THR A 26 -7.299 -8.379 0.975 1.00 0.00 N ATOM 244 CA THR A 26 -6.107 -9.215 1.137 1.00 0.00 C ATOM 245 C THR A 26 -5.638 -9.817 -0.197 1.00 0.00 C ATOM 246 O THR A 26 -4.501 -10.286 -0.313 1.00 0.00 O ATOM 247 CB THR A 26 -6.386 -10.354 2.144 1.00 0.00 C ATOM 248 OG1 THR A 26 -7.194 -9.860 3.224 1.00 0.00 O ATOM 249 CG2 THR A 26 -5.091 -10.931 2.707 1.00 0.00 C ATOM 0 H THR A 26 -8.120 -8.730 1.468 1.00 0.00 H new ATOM 0 HA THR A 26 -5.312 -8.571 1.514 1.00 0.00 H new ATOM 0 HB THR A 26 -6.913 -11.147 1.614 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.652 -9.281 3.799 1.00 0.00 H new ATOM 0 HG21 THR A 26 -5.324 -11.729 3.411 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.487 -11.331 1.893 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.535 -10.146 3.220 1.00 0.00 H new ATOM 257 N SER A 27 -6.521 -9.814 -1.190 1.00 0.00 N ATOM 258 CA SER A 27 -6.211 -10.359 -2.509 1.00 0.00 C ATOM 259 C SER A 27 -5.128 -9.525 -3.206 1.00 0.00 C ATOM 260 O SER A 27 -5.366 -8.383 -3.604 1.00 0.00 O ATOM 261 CB SER A 27 -7.486 -10.399 -3.356 1.00 0.00 C ATOM 262 OG SER A 27 -8.531 -11.066 -2.667 1.00 0.00 O ATOM 0 H SER A 27 -7.465 -9.437 -1.106 1.00 0.00 H new ATOM 0 HA SER A 27 -5.825 -11.372 -2.390 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.797 -9.383 -3.601 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.285 -10.907 -4.299 1.00 0.00 H new ATOM 0 HG SER A 27 -9.336 -11.078 -3.226 1.00 0.00 H new ATOM 268 N ARG A 28 -3.942 -10.114 -3.369 1.00 0.00 N ATOM 269 CA ARG A 28 -2.796 -9.409 -3.950 1.00 0.00 C ATOM 270 C ARG A 28 -2.973 -9.208 -5.459 1.00 0.00 C ATOM 271 O ARG A 28 -2.192 -8.502 -6.099 1.00 0.00 O ATOM 272 CB ARG A 28 -1.498 -10.184 -3.674 1.00 0.00 C ATOM 273 CG ARG A 28 -1.258 -10.476 -2.195 1.00 0.00 C ATOM 274 CD ARG A 28 0.087 -11.154 -1.954 1.00 0.00 C ATOM 275 NE ARG A 28 0.174 -12.471 -2.594 1.00 0.00 N ATOM 276 CZ ARG A 28 1.103 -13.384 -2.297 1.00 0.00 C ATOM 277 NH1 ARG A 28 2.016 -13.135 -1.368 1.00 0.00 N ATOM 278 NH2 ARG A 28 1.109 -14.555 -2.916 1.00 0.00 N ATOM 0 H ARG A 28 -3.749 -11.080 -3.106 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.735 -8.427 -3.480 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.525 -11.126 -4.221 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.655 -9.613 -4.064 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.300 -9.544 -1.631 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.057 -11.114 -1.818 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.885 -10.516 -2.333 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.248 -11.263 -0.882 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.516 -12.704 -3.308 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.012 -12.242 -0.875 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.722 -13.837 -1.146 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.403 -14.762 -3.622 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.820 -15.250 -2.687 1.00 0.00 H new ATOM 292 N VAL A 29 -3.993 -9.848 -6.025 1.00 0.00 N ATOM 293 CA VAL A 29 -4.287 -9.722 -7.450 1.00 0.00 C ATOM 294 C VAL A 29 -4.849 -8.336 -7.780 1.00 0.00 C ATOM 295 O VAL A 29 -4.608 -7.801 -8.865 1.00 0.00 O ATOM 296 CB VAL A 29 -5.279 -10.820 -7.925 1.00 0.00 C ATOM 297 CG1 VAL A 29 -6.623 -10.700 -7.206 1.00 0.00 C ATOM 298 CG2 VAL A 29 -5.462 -10.774 -9.444 1.00 0.00 C ATOM 0 H VAL A 29 -4.631 -10.461 -5.517 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.345 -9.853 -7.983 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.851 -11.789 -7.668 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.296 -11.481 -7.559 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.472 -10.809 -6.132 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.061 -9.723 -7.413 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.161 -11.553 -9.750 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.855 -9.799 -9.734 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.501 -10.937 -9.931 1.00 0.00 H new ATOM 308 N VAL A 30 -5.589 -7.749 -6.838 1.00 0.00 N ATOM 309 CA VAL A 30 -6.222 -6.448 -7.062 1.00 0.00 C ATOM 310 C VAL A 30 -5.342 -5.308 -6.547 1.00 0.00 C ATOM 311 O VAL A 30 -5.281 -4.238 -7.151 1.00 0.00 O ATOM 312 CB VAL A 30 -7.626 -6.361 -6.400 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.540 -6.554 -4.887 1.00 0.00 C ATOM 314 CG2 VAL A 30 -8.308 -5.035 -6.746 1.00 0.00 C ATOM 0 H VAL A 30 -5.764 -8.151 -5.917 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.345 -6.345 -8.140 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.235 -7.171 -6.801 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.538 -6.488 -4.454 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.114 -7.533 -4.669 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.906 -5.779 -4.457 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.289 -4.996 -6.272 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.698 -4.207 -6.386 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.424 -4.957 -7.827 1.00 0.00 H new ATOM 324 N ALA A 31 -4.655 -5.543 -5.436 1.00 0.00 N ATOM 325 CA ALA A 31 -3.800 -4.524 -4.831 1.00 0.00 C ATOM 326 C ALA A 31 -2.335 -4.788 -5.162 1.00 0.00 C ATOM 327 O ALA A 31 -1.913 -5.940 -5.247 1.00 0.00 O ATOM 328 CB ALA A 31 -4.009 -4.489 -3.321 1.00 0.00 C ATOM 0 H ALA A 31 -4.672 -6.431 -4.934 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.073 -3.553 -5.243 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.366 -3.726 -2.882 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.051 -4.255 -3.103 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.759 -5.461 -2.896 1.00 0.00 H new ATOM 334 N HIS A 32 -1.568 -3.719 -5.358 1.00 0.00 N ATOM 335 CA HIS A 32 -0.142 -3.843 -5.640 1.00 0.00 C ATOM 336 C HIS A 32 0.585 -4.270 -4.365 1.00 0.00 C ATOM 337 O HIS A 32 0.366 -3.692 -3.298 1.00 0.00 O ATOM 338 CB HIS A 32 0.422 -2.511 -6.163 1.00 0.00 C ATOM 339 CG HIS A 32 1.791 -2.620 -6.773 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.056 -2.280 -8.081 1.00 0.00 N ATOM 341 CD2 HIS A 32 2.973 -3.025 -6.248 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.334 -2.473 -8.336 1.00 0.00 C ATOM 343 NE2 HIS A 32 3.915 -2.922 -7.241 1.00 0.00 N ATOM 0 H HIS A 32 -1.910 -2.759 -5.327 1.00 0.00 H new ATOM 0 HA HIS A 32 0.010 -4.597 -6.412 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.264 -2.106 -6.907 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.459 -1.797 -5.341 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.142 -3.365 -5.237 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.823 -2.294 -9.282 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.904 -3.155 -7.147 1.00 0.00 H new ATOM 352 N VAL A 33 1.438 -5.280 -4.477 1.00 0.00 N ATOM 353 CA VAL A 33 2.124 -5.837 -3.314 1.00 0.00 C ATOM 354 C VAL A 33 3.496 -5.188 -3.102 1.00 0.00 C ATOM 355 O VAL A 33 4.329 -5.149 -4.011 1.00 0.00 O ATOM 356 CB VAL A 33 2.277 -7.379 -3.431 1.00 0.00 C ATOM 357 CG1 VAL A 33 3.037 -7.767 -4.699 1.00 0.00 C ATOM 358 CG2 VAL A 33 2.955 -7.955 -2.186 1.00 0.00 C ATOM 0 H VAL A 33 1.673 -5.732 -5.361 1.00 0.00 H new ATOM 0 HA VAL A 33 1.503 -5.615 -2.446 1.00 0.00 H new ATOM 0 HB VAL A 33 1.278 -7.809 -3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.127 -8.852 -4.751 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.495 -7.405 -5.573 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.031 -7.321 -4.678 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.051 -9.036 -2.291 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.944 -7.512 -2.073 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.353 -7.728 -1.306 1.00 0.00 H new ATOM 368 N LEU A 34 3.696 -4.650 -1.902 1.00 0.00 N ATOM 369 CA LEU A 34 4.989 -4.113 -1.479 1.00 0.00 C ATOM 370 C LEU A 34 5.913 -5.240 -1.007 1.00 0.00 C ATOM 371 O LEU A 34 5.443 -6.258 -0.497 1.00 0.00 O ATOM 372 CB LEU A 34 4.796 -3.104 -0.337 1.00 0.00 C ATOM 373 CG LEU A 34 4.252 -1.727 -0.748 1.00 0.00 C ATOM 374 CD1 LEU A 34 3.863 -0.921 0.486 1.00 0.00 C ATOM 375 CD2 LEU A 34 5.283 -0.966 -1.579 1.00 0.00 C ATOM 0 H LEU A 34 2.966 -4.573 -1.194 1.00 0.00 H new ATOM 0 HA LEU A 34 5.445 -3.613 -2.334 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.116 -3.539 0.396 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.754 -2.961 0.163 1.00 0.00 H new ATOM 0 HG LEU A 34 3.363 -1.877 -1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.479 0.052 0.179 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.093 -1.456 1.042 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.738 -0.782 1.121 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.878 0.006 -1.860 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.191 -0.825 -0.992 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.517 -1.535 -2.479 1.00 0.00 H new ATOM 387 N PRO A 35 7.244 -5.046 -1.117 1.00 0.00 N ATOM 388 CA PRO A 35 8.232 -6.068 -0.733 1.00 0.00 C ATOM 389 C PRO A 35 8.317 -6.245 0.785 1.00 0.00 C ATOM 390 O PRO A 35 9.066 -7.087 1.285 1.00 0.00 O ATOM 391 CB PRO A 35 9.549 -5.518 -1.299 1.00 0.00 C ATOM 392 CG PRO A 35 9.357 -4.040 -1.332 1.00 0.00 C ATOM 393 CD PRO A 35 7.894 -3.814 -1.616 1.00 0.00 C ATOM 0 HA PRO A 35 7.976 -7.056 -1.115 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.396 -5.794 -0.671 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.748 -5.914 -2.295 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.644 -3.589 -0.382 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.978 -3.584 -2.102 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.519 -2.928 -1.104 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.711 -3.668 -2.681 1.00 0.00 H new ATOM 401 N CYS A 36 7.549 -5.435 1.509 1.00 0.00 N ATOM 402 CA CYS A 36 7.469 -5.525 2.968 1.00 0.00 C ATOM 403 C CYS A 36 6.155 -6.194 3.382 1.00 0.00 C ATOM 404 O CYS A 36 5.790 -6.201 4.559 1.00 0.00 O ATOM 405 CB CYS A 36 7.585 -4.125 3.581 1.00 0.00 C ATOM 406 SG CYS A 36 7.652 -4.069 5.404 1.00 0.00 S ATOM 0 H CYS A 36 6.967 -4.701 1.106 1.00 0.00 H new ATOM 0 HA CYS A 36 8.293 -6.135 3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.482 -3.648 3.187 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.735 -3.530 3.248 1.00 0.00 H new ATOM 411 N GLY A 37 5.435 -6.735 2.395 1.00 0.00 N ATOM 412 CA GLY A 37 4.247 -7.533 2.670 1.00 0.00 C ATOM 413 C GLY A 37 2.988 -6.703 2.839 1.00 0.00 C ATOM 414 O GLY A 37 2.035 -7.138 3.484 1.00 0.00 O ATOM 0 H GLY A 37 5.656 -6.633 1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.099 -8.242 1.856 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.412 -8.117 3.575 1.00 0.00 H new ATOM 418 N HIS A 38 2.981 -5.499 2.278 1.00 0.00 N ATOM 419 CA HIS A 38 1.800 -4.634 2.338 1.00 0.00 C ATOM 420 C HIS A 38 1.065 -4.614 1.010 1.00 0.00 C ATOM 421 O HIS A 38 1.654 -4.879 -0.038 1.00 0.00 O ATOM 422 CB HIS A 38 2.191 -3.209 2.707 1.00 0.00 C ATOM 423 CG HIS A 38 2.941 -3.110 3.982 1.00 0.00 C ATOM 424 ND1 HIS A 38 2.562 -3.726 5.150 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.086 -2.456 4.253 1.00 0.00 C ATOM 426 CE1 HIS A 38 3.475 -3.428 6.075 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.423 -2.660 5.577 1.00 0.00 N ATOM 0 H HIS A 38 3.774 -5.098 1.778 1.00 0.00 H new ATOM 0 HA HIS A 38 1.141 -5.042 3.105 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.798 -2.788 1.905 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.289 -2.601 2.777 1.00 0.00 H new ATOM 0 HD1 HIS A 38 1.734 -4.305 5.285 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.651 -1.866 3.547 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.442 -3.771 7.098 1.00 0.00 H new ATOM 435 N LEU A 39 -0.221 -4.299 1.066 1.00 0.00 N ATOM 436 CA LEU A 39 -1.030 -4.123 -0.121 1.00 0.00 C ATOM 437 C LEU A 39 -1.547 -2.690 -0.202 1.00 0.00 C ATOM 438 O LEU A 39 -1.883 -2.081 0.816 1.00 0.00 O ATOM 439 CB LEU A 39 -2.197 -5.107 -0.106 1.00 0.00 C ATOM 440 CG LEU A 39 -1.818 -6.572 -0.371 1.00 0.00 C ATOM 441 CD1 LEU A 39 -3.051 -7.467 -0.298 1.00 0.00 C ATOM 442 CD2 LEU A 39 -1.129 -6.707 -1.726 1.00 0.00 C ATOM 0 H LEU A 39 -0.729 -4.159 1.939 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.415 -4.319 -0.999 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.691 -5.046 0.864 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.925 -4.795 -0.855 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.120 -6.894 0.401 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.762 -8.501 -0.488 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.497 -7.392 0.694 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.776 -7.149 -1.047 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.867 -7.751 -1.899 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.803 -6.367 -2.512 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.224 -6.099 -1.736 1.00 0.00 H new ATOM 454 N LEU A 40 -1.569 -2.154 -1.414 1.00 0.00 N ATOM 455 CA LEU A 40 -2.126 -0.833 -1.690 1.00 0.00 C ATOM 456 C LEU A 40 -2.509 -0.745 -3.165 1.00 0.00 C ATOM 457 O LEU A 40 -1.865 -1.361 -4.013 1.00 0.00 O ATOM 458 CB LEU A 40 -1.141 0.299 -1.307 1.00 0.00 C ATOM 459 CG LEU A 40 0.353 -0.079 -1.206 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.876 -0.664 -2.515 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.180 1.140 -0.792 1.00 0.00 C ATOM 0 H LEU A 40 -1.199 -2.625 -2.240 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.016 -0.698 -1.075 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.240 1.098 -2.042 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.453 0.709 -0.347 1.00 0.00 H new ATOM 0 HG LEU A 40 0.452 -0.850 -0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.930 -0.918 -2.405 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.311 -1.562 -2.764 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.761 0.069 -3.313 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.231 0.860 -0.724 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.061 1.929 -1.534 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.837 1.500 0.178 1.00 0.00 H new ATOM 473 N HIS A 41 -3.573 -0.002 -3.466 1.00 0.00 N ATOM 474 CA HIS A 41 -4.029 0.157 -4.852 1.00 0.00 C ATOM 475 C HIS A 41 -2.939 0.793 -5.721 1.00 0.00 C ATOM 476 O HIS A 41 -2.029 1.455 -5.211 1.00 0.00 O ATOM 477 CB HIS A 41 -5.346 0.959 -4.943 1.00 0.00 C ATOM 478 CG HIS A 41 -5.748 1.640 -3.678 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.409 1.024 -2.644 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.516 2.898 -3.272 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.542 1.918 -1.656 1.00 0.00 C ATOM 482 NE2 HIS A 41 -6.007 3.081 -1.984 1.00 0.00 N ATOM 0 H HIS A 41 -4.134 0.498 -2.776 1.00 0.00 H new ATOM 0 HA HIS A 41 -4.234 -0.842 -5.237 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.246 1.709 -5.728 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -6.146 0.284 -5.247 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -6.739 0.059 -2.631 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -5.021 3.657 -3.859 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.025 1.715 -0.712 1.00 0.00 H new ATOM 490 N ARG A 42 -3.076 0.597 -7.032 1.00 0.00 N ATOM 491 CA ARG A 42 -2.028 0.906 -8.012 1.00 0.00 C ATOM 492 C ARG A 42 -1.415 2.297 -7.804 1.00 0.00 C ATOM 493 O ARG A 42 -0.198 2.425 -7.650 1.00 0.00 O ATOM 494 CB ARG A 42 -2.589 0.784 -9.439 1.00 0.00 C ATOM 495 CG ARG A 42 -3.394 -0.494 -9.685 1.00 0.00 C ATOM 496 CD ARG A 42 -2.612 -1.755 -9.326 1.00 0.00 C ATOM 497 NE ARG A 42 -3.436 -2.964 -9.437 1.00 0.00 N ATOM 498 CZ ARG A 42 -2.961 -4.211 -9.361 1.00 0.00 C ATOM 499 NH1 ARG A 42 -1.655 -4.429 -9.276 1.00 0.00 N ATOM 500 NH2 ARG A 42 -3.799 -5.239 -9.395 1.00 0.00 N ATOM 0 H ARG A 42 -3.925 0.216 -7.450 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.228 0.180 -7.865 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.224 1.646 -9.643 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.762 0.822 -10.148 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.312 -0.460 -9.098 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.688 -0.539 -10.734 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.747 -1.844 -9.983 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.231 -1.668 -8.308 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.439 -2.845 -9.582 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.006 -3.642 -9.268 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.300 -5.383 -9.218 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.802 -5.076 -9.479 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.440 -6.192 -9.337 1.00 0.00 H new ATOM 514 N THR A 43 -2.256 3.328 -7.796 1.00 0.00 N ATOM 515 CA THR A 43 -1.783 4.703 -7.655 1.00 0.00 C ATOM 516 C THR A 43 -1.156 4.933 -6.277 1.00 0.00 C ATOM 517 O THR A 43 -0.048 5.466 -6.169 1.00 0.00 O ATOM 518 CB THR A 43 -2.934 5.713 -7.877 1.00 0.00 C ATOM 519 OG1 THR A 43 -3.534 5.488 -9.163 1.00 0.00 O ATOM 520 CG2 THR A 43 -2.439 7.156 -7.792 1.00 0.00 C ATOM 0 H THR A 43 -3.268 3.238 -7.885 1.00 0.00 H new ATOM 0 HA THR A 43 -1.022 4.863 -8.418 1.00 0.00 H new ATOM 0 HB THR A 43 -3.671 5.560 -7.088 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.264 6.128 -9.300 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.274 7.837 -7.953 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.009 7.336 -6.807 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.680 7.326 -8.556 1.00 0.00 H new ATOM 528 N CYS A 44 -1.860 4.502 -5.232 1.00 0.00 N ATOM 529 CA CYS A 44 -1.400 4.690 -3.851 1.00 0.00 C ATOM 530 C CYS A 44 -0.010 4.083 -3.644 1.00 0.00 C ATOM 531 O CYS A 44 0.756 4.541 -2.793 1.00 0.00 O ATOM 532 CB CYS A 44 -2.411 4.084 -2.869 1.00 0.00 C ATOM 533 SG CYS A 44 -3.273 5.289 -1.802 1.00 0.00 S ATOM 0 H CYS A 44 -2.754 4.018 -5.313 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.325 5.760 -3.658 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.156 3.527 -3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.892 3.366 -2.234 1.00 0.00 H new ATOM 538 N TYR A 45 0.304 3.050 -4.428 1.00 0.00 N ATOM 539 CA TYR A 45 1.636 2.449 -4.418 1.00 0.00 C ATOM 540 C TYR A 45 2.680 3.494 -4.789 1.00 0.00 C ATOM 541 O TYR A 45 3.652 3.715 -4.061 1.00 0.00 O ATOM 542 CB TYR A 45 1.698 1.276 -5.410 1.00 0.00 C ATOM 543 CG TYR A 45 3.103 0.752 -5.667 1.00 0.00 C ATOM 544 CD1 TYR A 45 3.771 -0.004 -4.711 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.760 1.015 -6.868 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.047 -0.484 -4.944 1.00 0.00 C ATOM 547 CE2 TYR A 45 5.036 0.538 -7.105 1.00 0.00 C ATOM 548 CZ TYR A 45 5.674 -0.211 -6.139 1.00 0.00 C ATOM 549 OH TYR A 45 6.942 -0.695 -6.366 1.00 0.00 O ATOM 0 H TYR A 45 -0.349 2.613 -5.079 1.00 0.00 H new ATOM 0 HA TYR A 45 1.844 2.075 -3.416 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.082 0.461 -5.031 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.261 1.592 -6.357 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.286 -0.220 -3.771 1.00 0.00 H new ATOM 0 HD2 TYR A 45 3.264 1.602 -7.627 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.550 -1.072 -4.190 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.530 0.751 -8.041 1.00 0.00 H new ATOM 0 HH TYR A 45 7.244 -0.416 -7.256 1.00 0.00 H new ATOM 559 N GLU A 46 2.449 4.145 -5.921 1.00 0.00 N ATOM 560 CA GLU A 46 3.379 5.129 -6.453 1.00 0.00 C ATOM 561 C GLU A 46 3.480 6.330 -5.524 1.00 0.00 C ATOM 562 O GLU A 46 4.556 6.903 -5.356 1.00 0.00 O ATOM 563 CB GLU A 46 2.928 5.576 -7.846 1.00 0.00 C ATOM 564 CG GLU A 46 2.718 4.421 -8.815 1.00 0.00 C ATOM 565 CD GLU A 46 2.322 4.893 -10.200 1.00 0.00 C ATOM 566 OE1 GLU A 46 3.229 5.174 -11.016 1.00 0.00 O ATOM 567 OE2 GLU A 46 1.110 4.995 -10.479 1.00 0.00 O ATOM 0 H GLU A 46 1.616 4.006 -6.493 1.00 0.00 H new ATOM 0 HA GLU A 46 4.364 4.669 -6.528 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.998 6.138 -7.756 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.673 6.256 -8.260 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.635 3.835 -8.882 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.945 3.759 -8.425 1.00 0.00 H new ATOM 574 N GLU A 47 2.352 6.696 -4.920 1.00 0.00 N ATOM 575 CA GLU A 47 2.292 7.840 -4.016 1.00 0.00 C ATOM 576 C GLU A 47 3.202 7.626 -2.809 1.00 0.00 C ATOM 577 O GLU A 47 4.079 8.449 -2.528 1.00 0.00 O ATOM 578 CB GLU A 47 0.851 8.081 -3.549 1.00 0.00 C ATOM 579 CG GLU A 47 -0.131 8.325 -4.689 1.00 0.00 C ATOM 580 CD GLU A 47 -1.518 8.695 -4.195 1.00 0.00 C ATOM 581 OE1 GLU A 47 -2.306 7.785 -3.864 1.00 0.00 O ATOM 582 OE2 GLU A 47 -1.825 9.906 -4.133 1.00 0.00 O ATOM 0 H GLU A 47 1.462 6.213 -5.042 1.00 0.00 H new ATOM 0 HA GLU A 47 2.638 8.718 -4.561 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.517 7.219 -2.972 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.835 8.940 -2.878 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.249 9.124 -5.326 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.196 7.429 -5.306 1.00 0.00 H new ATOM 589 N MET A 48 3.001 6.511 -2.108 1.00 0.00 N ATOM 590 CA MET A 48 3.782 6.212 -0.910 1.00 0.00 C ATOM 591 C MET A 48 5.253 6.022 -1.271 1.00 0.00 C ATOM 592 O MET A 48 6.144 6.545 -0.598 1.00 0.00 O ATOM 593 CB MET A 48 3.263 4.948 -0.214 1.00 0.00 C ATOM 594 CG MET A 48 3.876 4.720 1.167 1.00 0.00 C ATOM 595 SD MET A 48 3.839 2.990 1.676 1.00 0.00 S ATOM 596 CE MET A 48 5.032 2.299 0.530 1.00 0.00 C ATOM 0 H MET A 48 2.307 5.803 -2.348 1.00 0.00 H new ATOM 0 HA MET A 48 3.679 7.055 -0.227 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.180 5.015 -0.116 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.473 4.083 -0.844 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.908 5.070 1.163 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.339 5.321 1.901 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.476 1.402 0.963 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.533 2.042 -0.404 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.814 3.032 0.333 1.00 0.00 H new ATOM 606 N LEU A 49 5.495 5.271 -2.345 1.00 0.00 N ATOM 607 CA LEU A 49 6.853 4.981 -2.794 1.00 0.00 C ATOM 608 C LEU A 49 7.572 6.265 -3.219 1.00 0.00 C ATOM 609 O LEU A 49 8.778 6.404 -3.014 1.00 0.00 O ATOM 610 CB LEU A 49 6.830 3.967 -3.950 1.00 0.00 C ATOM 611 CG LEU A 49 8.210 3.525 -4.471 1.00 0.00 C ATOM 612 CD1 LEU A 49 9.014 2.832 -3.371 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.061 2.613 -5.687 1.00 0.00 C ATOM 0 H LEU A 49 4.765 4.852 -2.921 1.00 0.00 H new ATOM 0 HA LEU A 49 7.403 4.545 -1.960 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.284 3.082 -3.623 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.270 4.400 -4.779 1.00 0.00 H new ATOM 0 HG LEU A 49 8.757 4.417 -4.777 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.984 2.530 -3.765 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.159 3.520 -2.538 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.473 1.952 -3.025 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.048 2.312 -6.039 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.489 1.727 -5.410 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.540 3.148 -6.481 1.00 0.00 H new ATOM 625 N LYS A 50 6.821 7.201 -3.801 1.00 0.00 N ATOM 626 CA LYS A 50 7.373 8.494 -4.208 1.00 0.00 C ATOM 627 C LYS A 50 7.924 9.231 -2.993 1.00 0.00 C ATOM 628 O LYS A 50 9.037 9.760 -3.020 1.00 0.00 O ATOM 629 CB LYS A 50 6.296 9.345 -4.902 1.00 0.00 C ATOM 630 CG LYS A 50 6.783 10.725 -5.346 1.00 0.00 C ATOM 631 CD LYS A 50 5.709 11.492 -6.118 1.00 0.00 C ATOM 632 CE LYS A 50 4.489 11.808 -5.256 1.00 0.00 C ATOM 633 NZ LYS A 50 4.807 12.756 -4.152 1.00 0.00 N ATOM 0 H LYS A 50 5.827 7.088 -4.001 1.00 0.00 H new ATOM 0 HA LYS A 50 8.184 8.320 -4.915 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.926 8.804 -5.773 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.453 9.470 -4.223 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.082 11.302 -4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.668 10.613 -5.972 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.133 12.421 -6.499 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.398 10.906 -6.983 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.705 12.233 -5.882 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.095 10.883 -4.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.935 13.226 -3.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.227 12.234 -3.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.482 13.471 -4.492 1.00 0.00 H new ATOM 647 N GLU A 51 7.135 9.251 -1.925 1.00 0.00 N ATOM 648 CA GLU A 51 7.549 9.873 -0.673 1.00 0.00 C ATOM 649 C GLU A 51 8.706 9.090 -0.056 1.00 0.00 C ATOM 650 O GLU A 51 9.602 9.666 0.563 1.00 0.00 O ATOM 651 CB GLU A 51 6.369 9.934 0.300 1.00 0.00 C ATOM 652 CG GLU A 51 5.182 10.731 -0.226 1.00 0.00 C ATOM 653 CD GLU A 51 5.540 12.176 -0.517 1.00 0.00 C ATOM 654 OE1 GLU A 51 5.602 12.980 0.440 1.00 0.00 O ATOM 655 OE2 GLU A 51 5.769 12.512 -1.699 1.00 0.00 O ATOM 0 H GLU A 51 6.201 8.842 -1.901 1.00 0.00 H new ATOM 0 HA GLU A 51 7.885 10.890 -0.878 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.042 8.919 0.525 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.705 10.376 1.238 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.807 10.262 -1.136 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.374 10.700 0.505 1.00 0.00 H new ATOM 662 N GLY A 52 8.667 7.769 -0.232 1.00 0.00 N ATOM 663 CA GLY A 52 9.736 6.904 0.241 1.00 0.00 C ATOM 664 C GLY A 52 9.905 6.946 1.747 1.00 0.00 C ATOM 665 O GLY A 52 11.022 6.823 2.255 1.00 0.00 O ATOM 0 H GLY A 52 7.904 7.279 -0.699 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.531 5.879 -0.068 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.672 7.199 -0.233 1.00 0.00 H new ATOM 669 N TYR A 53 8.800 7.114 2.466 1.00 0.00 N ATOM 670 CA TYR A 53 8.835 7.162 3.925 1.00 0.00 C ATOM 671 C TYR A 53 8.500 5.793 4.512 1.00 0.00 C ATOM 672 O TYR A 53 8.194 4.851 3.773 1.00 0.00 O ATOM 673 CB TYR A 53 7.872 8.235 4.466 1.00 0.00 C ATOM 674 CG TYR A 53 6.393 7.936 4.272 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.811 7.970 3.009 1.00 0.00 C ATOM 676 CD2 TYR A 53 5.573 7.643 5.361 1.00 0.00 C ATOM 677 CE1 TYR A 53 4.464 7.718 2.836 1.00 0.00 C ATOM 678 CE2 TYR A 53 4.226 7.387 5.192 1.00 0.00 C ATOM 679 CZ TYR A 53 3.676 7.426 3.929 1.00 0.00 C ATOM 680 OH TYR A 53 2.332 7.182 3.758 1.00 0.00 O ATOM 0 H TYR A 53 7.869 7.219 2.063 1.00 0.00 H new ATOM 0 HA TYR A 53 9.845 7.433 4.231 1.00 0.00 H new ATOM 0 HB2 TYR A 53 8.063 8.368 5.531 1.00 0.00 H new ATOM 0 HB3 TYR A 53 8.101 9.184 3.981 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.423 8.197 2.149 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.998 7.616 6.353 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.029 7.750 1.848 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.606 7.157 6.046 1.00 0.00 H new ATOM 0 HH TYR A 53 2.147 7.019 2.809 1.00 0.00 H new ATOM 690 N ARG A 54 8.578 5.687 5.837 1.00 0.00 N ATOM 691 CA ARG A 54 8.288 4.438 6.540 1.00 0.00 C ATOM 692 C ARG A 54 6.866 3.961 6.241 1.00 0.00 C ATOM 693 O ARG A 54 5.899 4.689 6.468 1.00 0.00 O ATOM 694 CB ARG A 54 8.467 4.629 8.053 1.00 0.00 C ATOM 695 CG ARG A 54 9.883 5.021 8.460 1.00 0.00 C ATOM 696 CD ARG A 54 9.984 5.322 9.952 1.00 0.00 C ATOM 697 NE ARG A 54 9.082 6.406 10.347 1.00 0.00 N ATOM 698 CZ ARG A 54 9.475 7.548 10.912 1.00 0.00 C ATOM 699 NH1 ARG A 54 10.762 7.775 11.156 1.00 0.00 N ATOM 700 NH2 ARG A 54 8.571 8.464 11.233 1.00 0.00 N ATOM 0 H ARG A 54 8.842 6.458 6.450 1.00 0.00 H new ATOM 0 HA ARG A 54 8.988 3.680 6.188 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.774 5.397 8.397 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.196 3.704 8.561 1.00 0.00 H new ATOM 0 HG2 ARG A 54 10.570 4.214 8.205 1.00 0.00 H new ATOM 0 HG3 ARG A 54 10.195 5.897 7.891 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.745 4.424 10.522 1.00 0.00 H new ATOM 0 HD3 ARG A 54 11.010 5.593 10.200 1.00 0.00 H new ATOM 0 HE ARG A 54 8.084 6.279 10.178 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.459 7.072 10.911 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.052 8.652 11.589 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.583 8.292 11.047 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.864 9.340 11.666 1.00 0.00 H new ATOM 714 N CYS A 55 6.760 2.739 5.727 1.00 0.00 N ATOM 715 CA CYS A 55 5.476 2.140 5.378 1.00 0.00 C ATOM 716 C CYS A 55 4.498 2.162 6.558 1.00 0.00 C ATOM 717 O CYS A 55 4.646 1.389 7.508 1.00 0.00 O ATOM 718 CB CYS A 55 5.677 0.704 4.888 1.00 0.00 C ATOM 719 SG CYS A 55 6.965 -0.241 5.757 1.00 0.00 S ATOM 0 H CYS A 55 7.562 2.136 5.541 1.00 0.00 H new ATOM 0 HA CYS A 55 5.042 2.737 4.576 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.732 0.170 4.982 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.923 0.731 3.827 1.00 0.00 H new ATOM 724 N PRO A 56 3.457 3.021 6.487 1.00 0.00 N ATOM 725 CA PRO A 56 2.512 3.226 7.598 1.00 0.00 C ATOM 726 C PRO A 56 1.688 1.976 7.916 1.00 0.00 C ATOM 727 O PRO A 56 1.099 1.871 8.990 1.00 0.00 O ATOM 728 CB PRO A 56 1.608 4.364 7.099 1.00 0.00 C ATOM 729 CG PRO A 56 1.712 4.309 5.613 1.00 0.00 C ATOM 730 CD PRO A 56 3.115 3.861 5.317 1.00 0.00 C ATOM 0 HA PRO A 56 3.030 3.456 8.529 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.578 4.225 7.429 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.938 5.329 7.483 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.983 3.614 5.196 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.512 5.285 5.171 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.169 3.296 4.386 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.795 4.707 5.216 1.00 0.00 H new ATOM 738 N LEU A 57 1.655 1.020 6.986 1.00 0.00 N ATOM 739 CA LEU A 57 0.916 -0.221 7.205 1.00 0.00 C ATOM 740 C LEU A 57 1.620 -1.080 8.259 1.00 0.00 C ATOM 741 O LEU A 57 1.034 -2.007 8.817 1.00 0.00 O ATOM 742 CB LEU A 57 0.742 -1.003 5.892 1.00 0.00 C ATOM 743 CG LEU A 57 0.034 -0.237 4.750 1.00 0.00 C ATOM 744 CD1 LEU A 57 1.038 0.529 3.885 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.818 -1.179 3.900 1.00 0.00 C ATOM 0 H LEU A 57 2.127 1.081 6.084 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.078 0.035 7.572 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.726 -1.314 5.542 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.177 -1.911 6.102 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.632 0.494 5.208 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.507 1.056 3.092 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.576 1.249 4.502 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.747 -0.172 3.444 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.304 -0.613 3.105 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.182 -1.948 3.461 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.576 -1.649 4.526 1.00 0.00 H new ATOM 757 N CYS A 58 2.888 -0.759 8.519 1.00 0.00 N ATOM 758 CA CYS A 58 3.650 -1.391 9.600 1.00 0.00 C ATOM 759 C CYS A 58 3.195 -0.848 10.955 1.00 0.00 C ATOM 760 O CYS A 58 3.417 -1.468 11.997 1.00 0.00 O ATOM 761 CB CYS A 58 5.159 -1.155 9.405 1.00 0.00 C ATOM 762 SG CYS A 58 6.057 -2.563 8.680 1.00 0.00 S ATOM 0 H CYS A 58 3.413 -0.061 7.993 1.00 0.00 H new ATOM 0 HA CYS A 58 3.464 -2.465 9.575 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.298 -0.284 8.765 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.604 -0.915 10.371 1.00 0.00 H new ATOM 767 N MET A 59 2.560 0.322 10.926 1.00 0.00 N ATOM 768 CA MET A 59 2.055 0.967 12.132 1.00 0.00 C ATOM 769 C MET A 59 0.587 0.613 12.345 1.00 0.00 C ATOM 770 O MET A 59 0.183 0.233 13.445 1.00 0.00 O ATOM 771 CB MET A 59 2.214 2.492 12.028 1.00 0.00 C ATOM 772 CG MET A 59 3.655 2.955 11.848 1.00 0.00 C ATOM 773 SD MET A 59 4.421 2.294 10.352 1.00 0.00 S ATOM 774 CE MET A 59 6.047 3.042 10.440 1.00 0.00 C ATOM 0 H MET A 59 2.383 0.846 10.069 1.00 0.00 H new ATOM 0 HA MET A 59 2.633 0.609 12.984 1.00 0.00 H new ATOM 0 HB2 MET A 59 1.620 2.852 11.188 1.00 0.00 H new ATOM 0 HB3 MET A 59 1.805 2.952 12.928 1.00 0.00 H new ATOM 0 HG2 MET A 59 3.680 4.044 11.813 1.00 0.00 H new ATOM 0 HG3 MET A 59 4.241 2.651 12.715 1.00 0.00 H new ATOM 0 HE1 MET A 59 6.760 2.429 9.888 1.00 0.00 H new ATOM 0 HE2 MET A 59 6.012 4.040 10.003 1.00 0.00 H new ATOM 0 HE3 MET A 59 6.359 3.112 11.482 1.00 0.00 H new ATOM 784 N HIS A 60 -0.208 0.735 11.283 1.00 0.00 N ATOM 785 CA HIS A 60 -1.644 0.475 11.356 1.00 0.00 C ATOM 786 C HIS A 60 -2.135 -0.215 10.084 1.00 0.00 C ATOM 787 O HIS A 60 -2.090 0.364 8.997 1.00 0.00 O ATOM 788 CB HIS A 60 -2.405 1.790 11.559 1.00 0.00 C ATOM 789 CG HIS A 60 -3.879 1.610 11.769 1.00 0.00 C ATOM 790 ND1 HIS A 60 -4.811 1.762 10.765 1.00 0.00 N ATOM 791 CD2 HIS A 60 -4.580 1.299 12.884 1.00 0.00 C ATOM 792 CE1 HIS A 60 -6.017 1.550 11.252 1.00 0.00 C ATOM 793 NE2 HIS A 60 -5.906 1.267 12.536 1.00 0.00 N ATOM 0 H HIS A 60 0.120 1.013 10.358 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.830 -0.185 12.203 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -1.986 2.312 12.419 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.247 2.429 10.690 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -4.171 1.111 13.866 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -6.940 1.600 10.694 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -6.680 1.058 13.167 1.00 0.00 H new ATOM 802 N SER A 61 -2.594 -1.452 10.235 1.00 0.00 N ATOM 803 CA SER A 61 -3.164 -2.219 9.136 1.00 0.00 C ATOM 804 C SER A 61 -3.795 -3.496 9.696 1.00 0.00 C ATOM 805 O SER A 61 -5.028 -3.513 9.902 1.00 0.00 O ATOM 806 CB SER A 61 -2.089 -2.546 8.083 1.00 0.00 C ATOM 807 OG SER A 61 -2.663 -3.073 6.898 1.00 0.00 O ATOM 808 OXT SER A 61 -3.050 -4.459 9.980 1.00 0.00 O ATOM 0 H SER A 61 -2.581 -1.951 11.124 1.00 0.00 H new ATOM 0 HA SER A 61 -3.934 -1.628 8.640 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.525 -1.644 7.845 1.00 0.00 H new ATOM 0 HB3 SER A 61 -1.381 -3.265 8.496 1.00 0.00 H new ATOM 0 HG SER A 61 -2.265 -3.947 6.702 1.00 0.00 H new TER 814 SER A 61 HETATM 815 ZN ZN A 62 -5.114 4.404 -0.648 1.00 0.00 ZN HETATM 816 ZN ZN A 63 6.306 -2.401 6.370 1.00 0.00 ZN