USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 445 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 35 HIS HD1 : A 35 HIS ND1 : A 64 ZNZN :(H bumps) USER MOD Set 1.1: A 29 MET CE :methyl -125:sc= -1.47 (180deg=-3.05!) USER MOD Set 1.2: A 57 SER OG : rot -13:sc= -0.188 USER MOD Single : A 1 GLN : amide:sc= -0.0106 X(o=-0.011,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.016 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 34:sc= 0.735 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.609 K(o=-0.61,f=-1.5) USER MOD Single : A 31 ASN : amide:sc= -0.547 X(o=-0.55,f=-0.53) USER MOD Single : A 36 GLN : amide:sc= -2.42! C(o=-2.4!,f=-3.3!) USER MOD Single : A 39 TYR OH : rot 165:sc= -0.815 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.565 K(o=-0.57,f=-1.1) USER MOD Single : A 53 HIS : no HD1:sc= -0.0122 X(o=-0.012,f=-0.13) USER MOD Single : A 56 GLN : amide:sc= -0.343 K(o=-0.34,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -4.133 21.394 7.297 1.00 9.95 N ATOM 2 CA GLN A 1 -4.349 19.931 7.105 1.00 9.43 C ATOM 3 C GLN A 1 -5.825 19.608 6.849 1.00 8.37 C ATOM 4 O GLN A 1 -6.381 18.683 7.445 1.00 8.33 O ATOM 5 CB GLN A 1 -3.853 19.194 8.357 1.00 10.05 C ATOM 6 CG GLN A 1 -3.170 17.867 8.057 1.00 10.75 C ATOM 7 CD GLN A 1 -3.498 16.797 9.083 1.00 11.47 C ATOM 8 OE1 GLN A 1 -2.623 16.330 9.810 1.00 11.85 O ATOM 9 NE2 GLN A 1 -4.767 16.403 9.146 1.00 11.87 N ATOM 0 H1 GLN A 1 -3.123 21.576 7.468 1.00 9.95 H new ATOM 0 H2 GLN A 1 -4.438 21.905 6.444 1.00 9.95 H new ATOM 0 H3 GLN A 1 -4.687 21.723 8.113 1.00 9.95 H new ATOM 0 HA GLN A 1 -3.790 19.604 6.228 1.00 9.43 H new ATOM 0 HB2 GLN A 1 -3.156 19.838 8.894 1.00 10.05 H new ATOM 0 HB3 GLN A 1 -4.699 19.015 9.021 1.00 10.05 H new ATOM 0 HG2 GLN A 1 -3.473 17.522 7.068 1.00 10.75 H new ATOM 0 HG3 GLN A 1 -2.091 18.017 8.026 1.00 10.75 H new ATOM 0 HE21 GLN A 1 -5.461 16.817 8.524 1.00 11.87 H new ATOM 0 HE22 GLN A 1 -5.046 15.687 9.817 1.00 11.87 H new ATOM 18 N SER A 2 -6.454 20.373 5.954 1.00 7.75 N ATOM 19 CA SER A 2 -7.861 20.164 5.616 1.00 6.89 C ATOM 20 C SER A 2 -8.001 19.371 4.312 1.00 6.25 C ATOM 21 O SER A 2 -8.889 19.641 3.500 1.00 6.38 O ATOM 22 CB SER A 2 -8.582 21.513 5.502 1.00 6.75 C ATOM 23 OG SER A 2 -7.714 22.517 4.999 1.00 7.08 O ATOM 0 H SER A 2 -6.010 21.142 5.451 1.00 7.75 H new ATOM 0 HA SER A 2 -8.322 19.583 6.415 1.00 6.89 H new ATOM 0 HB2 SER A 2 -9.446 21.412 4.845 1.00 6.75 H new ATOM 0 HB3 SER A 2 -8.959 21.811 6.480 1.00 6.75 H new ATOM 0 HG SER A 2 -8.199 23.366 4.935 1.00 7.08 H new ATOM 29 N LEU A 3 -7.121 18.386 4.122 1.00 5.91 N ATOM 30 CA LEU A 3 -7.148 17.550 2.925 1.00 5.70 C ATOM 31 C LEU A 3 -8.273 16.522 3.010 1.00 4.82 C ATOM 32 O LEU A 3 -8.833 16.289 4.082 1.00 5.19 O ATOM 33 CB LEU A 3 -5.804 16.836 2.742 1.00 6.47 C ATOM 34 CG LEU A 3 -4.599 17.759 2.559 1.00 7.40 C ATOM 35 CD1 LEU A 3 -3.353 17.126 3.162 1.00 8.18 C ATOM 36 CD2 LEU A 3 -4.382 18.073 1.085 1.00 7.98 C ATOM 0 H LEU A 3 -6.381 18.149 4.783 1.00 5.91 H new ATOM 0 HA LEU A 3 -7.328 18.195 2.065 1.00 5.70 H new ATOM 0 HB2 LEU A 3 -5.627 16.200 3.610 1.00 6.47 H new ATOM 0 HB3 LEU A 3 -5.874 16.179 1.875 1.00 6.47 H new ATOM 0 HG LEU A 3 -4.798 18.696 3.080 1.00 7.40 H new ATOM 0 HD11 LEU A 3 -2.503 17.794 3.025 1.00 8.18 H new ATOM 0 HD12 LEU A 3 -3.511 16.954 4.227 1.00 8.18 H new ATOM 0 HD13 LEU A 3 -3.152 16.176 2.667 1.00 8.18 H new ATOM 0 HD21 LEU A 3 -3.520 18.731 0.976 1.00 7.98 H new ATOM 0 HD22 LEU A 3 -4.203 17.147 0.538 1.00 7.98 H new ATOM 0 HD23 LEU A 3 -5.268 18.566 0.684 1.00 7.98 H new ATOM 48 N ILE A 4 -8.599 15.911 1.872 1.00 3.99 N ATOM 49 CA ILE A 4 -9.660 14.909 1.818 1.00 3.40 C ATOM 50 C ILE A 4 -9.137 13.536 2.249 1.00 2.92 C ATOM 51 O ILE A 4 -9.515 13.023 3.303 1.00 3.39 O ATOM 52 CB ILE A 4 -10.281 14.806 0.405 1.00 3.32 C ATOM 53 CG1 ILE A 4 -10.668 16.194 -0.125 1.00 3.06 C ATOM 54 CG2 ILE A 4 -11.493 13.885 0.423 1.00 3.49 C ATOM 55 CD1 ILE A 4 -10.803 16.250 -1.632 1.00 3.12 C ATOM 0 H ILE A 4 -8.144 16.092 0.977 1.00 3.99 H new ATOM 0 HA ILE A 4 -10.437 15.232 2.511 1.00 3.40 H new ATOM 0 HB ILE A 4 -9.533 14.383 -0.266 1.00 3.32 H new ATOM 0 HG12 ILE A 4 -11.612 16.497 0.328 1.00 3.06 H new ATOM 0 HG13 ILE A 4 -9.917 16.917 0.191 1.00 3.06 H new ATOM 0 HG21 ILE A 4 -11.918 13.823 -0.579 1.00 3.49 H new ATOM 0 HG22 ILE A 4 -11.189 12.891 0.750 1.00 3.49 H new ATOM 0 HG23 ILE A 4 -12.240 14.281 1.111 1.00 3.49 H new ATOM 0 HD11 ILE A 4 -11.078 17.260 -1.935 1.00 3.12 H new ATOM 0 HD12 ILE A 4 -9.853 15.979 -2.093 1.00 3.12 H new ATOM 0 HD13 ILE A 4 -11.575 15.551 -1.954 1.00 3.12 H new ATOM 67 N ASP A 5 -8.267 12.947 1.428 1.00 2.57 N ATOM 68 CA ASP A 5 -7.691 11.633 1.723 1.00 2.62 C ATOM 69 C ASP A 5 -6.161 11.660 1.702 1.00 2.12 C ATOM 70 O ASP A 5 -5.514 10.918 2.445 1.00 2.65 O ATOM 71 CB ASP A 5 -8.200 10.592 0.721 1.00 3.35 C ATOM 72 CG ASP A 5 -9.353 9.782 1.276 1.00 4.28 C ATOM 73 OD1 ASP A 5 -10.432 10.364 1.506 1.00 4.80 O ATOM 74 OD2 ASP A 5 -9.177 8.565 1.482 1.00 4.85 O ATOM 0 H ASP A 5 -7.945 13.359 0.552 1.00 2.57 H new ATOM 0 HA ASP A 5 -8.009 11.361 2.730 1.00 2.62 H new ATOM 0 HB2 ASP A 5 -8.517 11.094 -0.193 1.00 3.35 H new ATOM 0 HB3 ASP A 5 -7.384 9.922 0.450 1.00 3.35 H new ATOM 79 N GLU A 6 -5.587 12.506 0.837 1.00 1.83 N ATOM 80 CA GLU A 6 -4.136 12.622 0.702 1.00 2.10 C ATOM 81 C GLU A 6 -3.559 11.393 -0.002 1.00 2.06 C ATOM 82 O GLU A 6 -3.130 11.479 -1.154 1.00 2.67 O ATOM 83 CB GLU A 6 -3.468 12.822 2.069 1.00 2.65 C ATOM 84 CG GLU A 6 -2.343 13.845 2.045 1.00 3.30 C ATOM 85 CD GLU A 6 -0.999 13.225 1.709 1.00 3.84 C ATOM 86 OE1 GLU A 6 -0.784 12.874 0.530 1.00 4.23 O ATOM 87 OE2 GLU A 6 -0.161 13.097 2.626 1.00 4.31 O ATOM 0 H GLU A 6 -6.113 13.123 0.218 1.00 1.83 H new ATOM 0 HA GLU A 6 -3.926 13.500 0.092 1.00 2.10 H new ATOM 0 HB2 GLU A 6 -4.221 13.137 2.791 1.00 2.65 H new ATOM 0 HB3 GLU A 6 -3.074 11.867 2.416 1.00 2.65 H new ATOM 0 HG2 GLU A 6 -2.576 14.619 1.313 1.00 3.30 H new ATOM 0 HG3 GLU A 6 -2.281 14.334 3.017 1.00 3.30 H new ATOM 94 N ASP A 7 -3.561 10.253 0.691 1.00 1.91 N ATOM 95 CA ASP A 7 -3.048 9.004 0.132 1.00 1.97 C ATOM 96 C ASP A 7 -3.747 7.788 0.754 1.00 1.69 C ATOM 97 O ASP A 7 -3.169 6.702 0.827 1.00 2.08 O ATOM 98 CB ASP A 7 -1.529 8.910 0.349 1.00 2.51 C ATOM 99 CG ASP A 7 -1.141 8.938 1.818 1.00 3.25 C ATOM 100 OD1 ASP A 7 -1.042 10.044 2.384 1.00 3.71 O ATOM 101 OD2 ASP A 7 -0.937 7.852 2.399 1.00 3.81 O ATOM 0 H ASP A 7 -3.914 10.170 1.644 1.00 1.91 H new ATOM 0 HA ASP A 7 -3.257 9.003 -0.938 1.00 1.97 H new ATOM 0 HB2 ASP A 7 -1.158 7.990 -0.102 1.00 2.51 H new ATOM 0 HB3 ASP A 7 -1.041 9.737 -0.167 1.00 2.51 H new ATOM 106 N ALA A 8 -4.996 7.972 1.202 1.00 1.36 N ATOM 107 CA ALA A 8 -5.760 6.886 1.820 1.00 1.52 C ATOM 108 C ALA A 8 -6.839 6.340 0.879 1.00 1.56 C ATOM 109 O ALA A 8 -7.885 5.864 1.328 1.00 1.92 O ATOM 110 CB ALA A 8 -6.384 7.363 3.127 1.00 1.86 C ATOM 0 H ALA A 8 -5.495 8.860 1.147 1.00 1.36 H new ATOM 0 HA ALA A 8 -5.068 6.070 2.029 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -6.950 6.548 3.579 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -5.597 7.681 3.811 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -7.052 8.201 2.927 1.00 1.86 H new ATOM 116 N VAL A 9 -6.573 6.398 -0.428 1.00 1.42 N ATOM 117 CA VAL A 9 -7.515 5.902 -1.427 1.00 1.48 C ATOM 118 C VAL A 9 -6.899 4.769 -2.243 1.00 1.38 C ATOM 119 O VAL A 9 -5.824 4.925 -2.824 1.00 1.50 O ATOM 120 CB VAL A 9 -7.978 7.025 -2.386 1.00 1.67 C ATOM 121 CG1 VAL A 9 -8.839 8.040 -1.648 1.00 1.87 C ATOM 122 CG2 VAL A 9 -6.787 7.712 -3.044 1.00 1.71 C ATOM 0 H VAL A 9 -5.712 6.784 -0.817 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.383 5.528 -0.883 1.00 1.48 H new ATOM 0 HB VAL A 9 -8.579 6.567 -3.172 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.154 8.821 -2.340 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -9.718 7.542 -1.238 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.263 8.485 -0.837 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -7.143 8.496 -3.712 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.150 8.151 -2.276 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -6.215 6.981 -3.615 1.00 1.71 H new ATOM 132 N CYS A 10 -7.586 3.627 -2.280 1.00 1.22 N ATOM 133 CA CYS A 10 -7.108 2.465 -3.021 1.00 1.15 C ATOM 134 C CYS A 10 -7.005 2.778 -4.514 1.00 1.28 C ATOM 135 O CYS A 10 -7.660 3.694 -5.012 1.00 1.45 O ATOM 136 CB CYS A 10 -8.035 1.271 -2.781 1.00 1.07 C ATOM 137 SG CYS A 10 -7.643 -0.195 -3.789 1.00 1.15 S ATOM 0 H CYS A 10 -8.477 3.484 -1.804 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.111 2.210 -2.662 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -7.989 0.996 -1.727 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.061 1.575 -2.987 1.00 1.07 H new ATOM 142 N SER A 11 -6.164 2.023 -5.218 1.00 1.24 N ATOM 143 CA SER A 11 -5.954 2.227 -6.651 1.00 1.40 C ATOM 144 C SER A 11 -6.589 1.116 -7.497 1.00 1.40 C ATOM 145 O SER A 11 -6.957 1.354 -8.650 1.00 1.56 O ATOM 146 CB SER A 11 -4.457 2.318 -6.958 1.00 1.47 C ATOM 147 OG SER A 11 -3.812 3.241 -6.097 1.00 1.98 O ATOM 0 H SER A 11 -5.615 1.262 -4.818 1.00 1.24 H new ATOM 0 HA SER A 11 -6.444 3.164 -6.916 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.000 1.334 -6.849 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.314 2.622 -7.995 1.00 1.47 H new ATOM 0 HG SER A 11 -2.857 3.278 -6.314 1.00 1.98 H new ATOM 153 N ILE A 12 -6.717 -0.092 -6.936 1.00 1.28 N ATOM 154 CA ILE A 12 -7.307 -1.211 -7.668 1.00 1.31 C ATOM 155 C ILE A 12 -8.815 -1.031 -7.823 1.00 1.40 C ATOM 156 O ILE A 12 -9.378 -1.314 -8.881 1.00 1.61 O ATOM 157 CB ILE A 12 -7.028 -2.562 -6.962 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.594 -3.024 -7.237 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.029 -3.626 -7.409 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.626 -2.698 -6.121 1.00 1.25 C ATOM 0 H ILE A 12 -6.422 -0.316 -5.986 1.00 1.28 H new ATOM 0 HA ILE A 12 -6.841 -1.225 -8.653 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.145 -2.416 -5.888 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.594 -4.101 -7.403 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.242 -2.560 -8.158 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -7.813 -4.565 -6.900 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.040 -3.302 -7.160 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -7.950 -3.770 -8.486 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.631 -3.055 -6.386 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.596 -1.619 -5.969 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -4.953 -3.185 -5.202 1.00 1.25 H new ATOM 172 N CYS A 13 -9.459 -0.580 -6.752 1.00 1.32 N ATOM 173 CA CYS A 13 -10.904 -0.383 -6.744 1.00 1.45 C ATOM 174 C CYS A 13 -11.293 1.087 -6.524 1.00 1.60 C ATOM 175 O CYS A 13 -12.427 1.476 -6.808 1.00 1.99 O ATOM 176 CB CYS A 13 -11.525 -1.273 -5.668 1.00 1.73 C ATOM 177 SG CYS A 13 -11.345 -0.635 -3.970 1.00 1.95 S ATOM 0 H CYS A 13 -8.999 -0.343 -5.873 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.290 -0.662 -7.725 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.586 -1.400 -5.885 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.068 -2.261 -5.723 1.00 1.73 H new ATOM 182 N MET A 14 -10.353 1.901 -6.028 1.00 1.69 N ATOM 183 CA MET A 14 -10.605 3.323 -5.782 1.00 2.17 C ATOM 184 C MET A 14 -11.686 3.525 -4.718 1.00 2.06 C ATOM 185 O MET A 14 -12.799 3.968 -5.016 1.00 2.62 O ATOM 186 CB MET A 14 -10.992 4.035 -7.085 1.00 2.86 C ATOM 187 CG MET A 14 -10.533 5.485 -7.146 1.00 3.62 C ATOM 188 SD MET A 14 -8.737 5.651 -7.119 1.00 4.59 S ATOM 189 CE MET A 14 -8.363 5.638 -8.869 1.00 5.20 C ATOM 0 H MET A 14 -9.409 1.596 -5.789 1.00 1.69 H new ATOM 0 HA MET A 14 -9.682 3.763 -5.404 1.00 2.17 H new ATOM 0 HB2 MET A 14 -10.564 3.491 -7.927 1.00 2.86 H new ATOM 0 HB3 MET A 14 -12.075 4.000 -7.200 1.00 2.86 H new ATOM 0 HG2 MET A 14 -10.922 5.947 -8.053 1.00 3.62 H new ATOM 0 HG3 MET A 14 -10.957 6.031 -6.303 1.00 3.62 H new ATOM 0 HE1 MET A 14 -7.287 5.733 -9.012 1.00 5.20 H new ATOM 0 HE2 MET A 14 -8.706 4.701 -9.307 1.00 5.20 H new ATOM 0 HE3 MET A 14 -8.869 6.472 -9.355 1.00 5.20 H new ATOM 199 N ASP A 15 -11.338 3.208 -3.473 1.00 1.75 N ATOM 200 CA ASP A 15 -12.257 3.354 -2.348 1.00 1.84 C ATOM 201 C ASP A 15 -11.484 3.511 -1.039 1.00 1.75 C ATOM 202 O ASP A 15 -10.747 2.609 -0.632 1.00 2.34 O ATOM 203 CB ASP A 15 -13.200 2.147 -2.256 1.00 2.15 C ATOM 204 CG ASP A 15 -14.408 2.275 -3.167 1.00 2.58 C ATOM 205 OD1 ASP A 15 -15.166 3.257 -3.015 1.00 3.12 O ATOM 206 OD2 ASP A 15 -14.600 1.390 -4.028 1.00 2.91 O ATOM 0 H ASP A 15 -10.419 2.846 -3.217 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.853 4.251 -2.515 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -12.650 1.242 -2.514 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -13.538 2.033 -1.226 1.00 2.15 H new ATOM 211 N GLY A 16 -11.659 4.660 -0.386 1.00 1.75 N ATOM 212 CA GLY A 16 -10.976 4.918 0.872 1.00 1.76 C ATOM 213 C GLY A 16 -11.733 4.354 2.059 1.00 1.79 C ATOM 214 O GLY A 16 -12.188 5.103 2.924 1.00 2.31 O ATOM 0 H GLY A 16 -12.262 5.417 -0.707 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.978 4.481 0.838 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.849 5.993 1.001 1.00 1.76 H new ATOM 218 N GLU A 17 -11.870 3.027 2.097 1.00 1.63 N ATOM 219 CA GLU A 17 -12.581 2.356 3.182 1.00 1.86 C ATOM 220 C GLU A 17 -11.842 1.097 3.628 1.00 2.02 C ATOM 221 O GLU A 17 -11.832 0.088 2.919 1.00 2.77 O ATOM 222 CB GLU A 17 -14.007 1.995 2.746 1.00 2.00 C ATOM 223 CG GLU A 17 -14.849 3.196 2.345 1.00 2.22 C ATOM 224 CD GLU A 17 -16.323 2.997 2.637 1.00 2.84 C ATOM 225 OE1 GLU A 17 -16.756 3.335 3.760 1.00 3.24 O ATOM 226 OE2 GLU A 17 -17.044 2.504 1.746 1.00 3.35 O ATOM 0 H GLU A 17 -11.497 2.397 1.387 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.629 3.045 4.025 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -13.956 1.302 1.906 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -14.504 1.470 3.562 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -14.493 4.079 2.876 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -14.716 3.389 1.281 1.00 2.22 H new ATOM 233 N SER A 18 -11.225 1.162 4.808 1.00 1.91 N ATOM 234 CA SER A 18 -10.487 0.023 5.350 1.00 2.27 C ATOM 235 C SER A 18 -11.425 -0.928 6.093 1.00 2.49 C ATOM 236 O SER A 18 -11.956 -0.594 7.153 1.00 3.16 O ATOM 237 CB SER A 18 -9.364 0.500 6.281 1.00 2.71 C ATOM 238 OG SER A 18 -9.883 1.154 7.428 1.00 3.39 O ATOM 0 H SER A 18 -11.222 1.989 5.405 1.00 1.91 H new ATOM 0 HA SER A 18 -10.040 -0.518 4.516 1.00 2.27 H new ATOM 0 HB2 SER A 18 -8.759 -0.352 6.589 1.00 2.71 H new ATOM 0 HB3 SER A 18 -8.705 1.179 5.740 1.00 2.71 H new ATOM 0 HG SER A 18 -10.735 0.742 7.682 1.00 3.39 H new ATOM 244 N GLN A 19 -11.626 -2.116 5.523 1.00 2.13 N ATOM 245 CA GLN A 19 -12.502 -3.124 6.122 1.00 2.49 C ATOM 246 C GLN A 19 -11.741 -4.421 6.384 1.00 2.28 C ATOM 247 O GLN A 19 -10.763 -4.720 5.705 1.00 2.07 O ATOM 248 CB GLN A 19 -13.694 -3.398 5.200 1.00 2.82 C ATOM 249 CG GLN A 19 -14.970 -2.685 5.617 1.00 3.40 C ATOM 250 CD GLN A 19 -16.153 -3.051 4.737 1.00 4.01 C ATOM 251 OE1 GLN A 19 -15.987 -3.400 3.567 1.00 4.50 O ATOM 252 NE2 GLN A 19 -17.357 -2.972 5.294 1.00 4.46 N ATOM 0 H GLN A 19 -11.193 -2.405 4.646 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.864 -2.738 7.075 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.434 -3.094 4.186 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -13.881 -4.471 5.173 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -15.200 -2.935 6.653 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -14.810 -1.607 5.577 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -17.451 -2.679 6.266 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -18.187 -3.205 4.749 1.00 4.46 H new ATOM 261 N ASN A 20 -12.197 -5.195 7.373 1.00 2.65 N ATOM 262 CA ASN A 20 -11.552 -6.468 7.716 1.00 2.67 C ATOM 263 C ASN A 20 -11.359 -7.340 6.477 1.00 2.02 C ATOM 264 O ASN A 20 -10.304 -7.952 6.301 1.00 2.36 O ATOM 265 CB ASN A 20 -12.379 -7.227 8.758 1.00 3.28 C ATOM 266 CG ASN A 20 -12.185 -6.684 10.161 1.00 4.11 C ATOM 267 OD1 ASN A 20 -11.059 -6.460 10.604 1.00 4.65 O ATOM 268 ND2 ASN A 20 -13.289 -6.471 10.872 1.00 4.67 N ATOM 0 H ASN A 20 -13.007 -4.965 7.949 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.572 -6.239 8.135 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -13.434 -7.169 8.492 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -12.103 -8.281 8.738 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -13.221 -6.108 11.823 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -14.203 -6.670 10.466 1.00 4.67 H new ATOM 275 N SER A 21 -12.378 -7.384 5.618 1.00 1.75 N ATOM 276 CA SER A 21 -12.311 -8.169 4.390 1.00 1.96 C ATOM 277 C SER A 21 -11.367 -7.513 3.378 1.00 1.96 C ATOM 278 O SER A 21 -10.678 -8.201 2.633 1.00 2.67 O ATOM 279 CB SER A 21 -13.706 -8.331 3.777 1.00 2.65 C ATOM 280 OG SER A 21 -14.567 -9.046 4.652 1.00 3.14 O ATOM 0 H SER A 21 -13.258 -6.885 5.752 1.00 1.75 H new ATOM 0 HA SER A 21 -11.921 -9.156 4.641 1.00 1.96 H new ATOM 0 HB2 SER A 21 -14.130 -7.350 3.565 1.00 2.65 H new ATOM 0 HB3 SER A 21 -13.630 -8.857 2.826 1.00 2.65 H new ATOM 0 HG SER A 21 -15.452 -9.135 4.240 1.00 3.14 H new ATOM 286 N ASN A 22 -11.345 -6.177 3.362 1.00 1.45 N ATOM 287 CA ASN A 22 -10.487 -5.425 2.445 1.00 1.59 C ATOM 288 C ASN A 22 -9.904 -4.191 3.138 1.00 1.50 C ATOM 289 O ASN A 22 -10.444 -3.091 3.017 1.00 1.99 O ATOM 290 CB ASN A 22 -11.279 -4.991 1.207 1.00 2.13 C ATOM 291 CG ASN A 22 -11.461 -6.112 0.200 1.00 2.62 C ATOM 292 OD1 ASN A 22 -10.704 -6.218 -0.764 1.00 3.11 O ATOM 293 ND2 ASN A 22 -12.470 -6.950 0.416 1.00 3.14 N ATOM 0 H ASN A 22 -11.914 -5.594 3.976 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.669 -6.077 2.138 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -12.258 -4.626 1.518 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.766 -4.158 0.727 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -12.642 -7.719 -0.231 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -13.073 -6.824 1.229 1.00 3.14 H new ATOM 300 N VAL A 23 -8.805 -4.378 3.874 1.00 1.22 N ATOM 301 CA VAL A 23 -8.168 -3.266 4.581 1.00 1.33 C ATOM 302 C VAL A 23 -7.205 -2.523 3.660 1.00 1.18 C ATOM 303 O VAL A 23 -6.365 -3.140 3.000 1.00 1.44 O ATOM 304 CB VAL A 23 -7.401 -3.722 5.846 1.00 1.53 C ATOM 305 CG1 VAL A 23 -8.363 -4.036 6.983 1.00 1.78 C ATOM 306 CG2 VAL A 23 -6.513 -4.920 5.544 1.00 1.50 C ATOM 0 H VAL A 23 -8.343 -5.279 3.995 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.975 -2.604 4.896 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.761 -2.899 6.162 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.799 -4.354 7.860 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.941 -3.145 7.227 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -9.039 -4.835 6.678 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.986 -5.220 6.450 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -7.127 -5.748 5.191 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.789 -4.651 4.775 1.00 1.50 H new ATOM 316 N ILE A 24 -7.340 -1.200 3.615 1.00 0.95 N ATOM 317 CA ILE A 24 -6.487 -0.372 2.770 1.00 0.84 C ATOM 318 C ILE A 24 -5.126 -0.146 3.429 1.00 0.93 C ATOM 319 O ILE A 24 -5.036 0.422 4.518 1.00 1.20 O ATOM 320 CB ILE A 24 -7.161 0.983 2.448 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.403 1.702 1.332 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.253 1.865 3.688 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.250 2.700 0.577 1.00 1.07 C ATOM 0 H ILE A 24 -8.032 -0.679 4.154 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.335 -0.905 1.832 1.00 0.84 H new ATOM 0 HB ILE A 24 -8.177 0.781 2.108 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.543 2.217 1.760 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -6.015 0.962 0.632 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.731 2.809 3.428 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.842 1.358 4.452 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.251 2.059 4.072 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.649 3.173 -0.200 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -8.096 2.187 0.120 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.617 3.461 1.266 1.00 1.07 H new ATOM 335 N LEU A 25 -4.069 -0.615 2.767 1.00 0.83 N ATOM 336 CA LEU A 25 -2.713 -0.479 3.295 1.00 0.96 C ATOM 337 C LEU A 25 -1.866 0.430 2.412 1.00 0.97 C ATOM 338 O LEU A 25 -2.077 0.508 1.200 1.00 0.91 O ATOM 339 CB LEU A 25 -2.047 -1.856 3.423 1.00 1.00 C ATOM 340 CG LEU A 25 -3.001 -3.021 3.705 1.00 1.18 C ATOM 341 CD1 LEU A 25 -2.233 -4.330 3.827 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.811 -2.759 4.970 1.00 2.07 C ATOM 0 H LEU A 25 -4.125 -1.091 1.867 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.784 -0.025 4.283 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.505 -2.067 2.501 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -1.308 -1.811 4.223 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.691 -3.105 2.865 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.930 -5.144 4.027 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.702 -4.528 2.896 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -1.517 -4.257 4.645 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -4.482 -3.598 5.153 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -3.135 -2.644 5.817 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -4.395 -1.847 4.846 1.00 2.07 H new ATOM 354 N PHE A 26 -0.904 1.115 3.031 1.00 1.12 N ATOM 355 CA PHE A 26 -0.019 2.021 2.304 1.00 1.20 C ATOM 356 C PHE A 26 1.385 1.433 2.193 1.00 1.32 C ATOM 357 O PHE A 26 1.780 0.588 3.001 1.00 1.44 O ATOM 358 CB PHE A 26 0.040 3.390 2.995 1.00 1.34 C ATOM 359 CG PHE A 26 -1.307 3.920 3.408 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.396 3.829 2.553 1.00 1.45 C ATOM 361 CD2 PHE A 26 -1.485 4.504 4.652 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.634 4.308 2.934 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.722 4.987 5.037 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.797 4.889 4.176 1.00 1.79 C ATOM 0 H PHE A 26 -0.719 1.059 4.033 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.423 2.151 1.300 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.676 3.315 3.877 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.511 4.106 2.322 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.274 3.379 1.579 1.00 1.45 H new ATOM 0 HD2 PHE A 26 -0.647 4.583 5.329 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.475 4.228 2.261 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -2.847 5.440 6.009 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.764 5.266 4.474 1.00 1.79 H new ATOM 374 N CYS A 27 2.136 1.884 1.188 1.00 1.41 N ATOM 375 CA CYS A 27 3.499 1.400 0.974 1.00 1.61 C ATOM 376 C CYS A 27 4.451 1.943 2.041 1.00 1.74 C ATOM 377 O CYS A 27 4.020 2.556 3.020 1.00 1.77 O ATOM 378 CB CYS A 27 3.997 1.831 -0.408 1.00 1.85 C ATOM 379 SG CYS A 27 3.672 0.638 -1.743 1.00 2.57 S ATOM 0 H CYS A 27 1.825 2.581 0.512 1.00 1.41 H new ATOM 0 HA CYS A 27 3.482 0.312 1.040 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.529 2.781 -0.667 1.00 1.85 H new ATOM 0 HB3 CYS A 27 5.071 2.009 -0.352 1.00 1.85 H new ATOM 384 N ASP A 28 5.748 1.724 1.832 1.00 1.97 N ATOM 385 CA ASP A 28 6.777 2.190 2.757 1.00 2.26 C ATOM 386 C ASP A 28 7.728 3.196 2.091 1.00 1.98 C ATOM 387 O ASP A 28 8.531 3.836 2.773 1.00 2.42 O ATOM 388 CB ASP A 28 7.568 0.990 3.294 1.00 2.91 C ATOM 389 CG ASP A 28 8.458 1.333 4.479 1.00 3.83 C ATOM 390 OD1 ASP A 28 8.130 2.276 5.229 1.00 4.25 O ATOM 391 OD2 ASP A 28 9.481 0.648 4.660 1.00 4.50 O ATOM 0 H ASP A 28 6.112 1.222 1.022 1.00 1.97 H new ATOM 0 HA ASP A 28 6.283 2.703 3.582 1.00 2.26 H new ATOM 0 HB2 ASP A 28 6.870 0.207 3.589 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.184 0.583 2.492 1.00 2.91 H new ATOM 396 N MET A 29 7.643 3.335 0.764 1.00 1.83 N ATOM 397 CA MET A 29 8.508 4.260 0.040 1.00 2.30 C ATOM 398 C MET A 29 7.692 5.189 -0.864 1.00 2.71 C ATOM 399 O MET A 29 7.676 6.405 -0.660 1.00 3.26 O ATOM 400 CB MET A 29 9.539 3.480 -0.786 1.00 2.40 C ATOM 401 CG MET A 29 10.313 4.337 -1.776 1.00 2.84 C ATOM 402 SD MET A 29 11.859 3.567 -2.293 1.00 3.41 S ATOM 403 CE MET A 29 11.253 2.317 -3.423 1.00 3.85 C ATOM 0 H MET A 29 6.987 2.820 0.176 1.00 1.83 H new ATOM 0 HA MET A 29 9.031 4.878 0.769 1.00 2.30 H new ATOM 0 HB2 MET A 29 10.244 2.999 -0.108 1.00 2.40 H new ATOM 0 HB3 MET A 29 9.028 2.686 -1.330 1.00 2.40 H new ATOM 0 HG2 MET A 29 9.693 4.524 -2.653 1.00 2.84 H new ATOM 0 HG3 MET A 29 10.526 5.306 -1.324 1.00 2.84 H new ATOM 0 HE1 MET A 29 11.623 1.339 -3.116 1.00 3.85 H new ATOM 0 HE2 MET A 29 10.163 2.313 -3.410 1.00 3.85 H new ATOM 0 HE3 MET A 29 11.603 2.538 -4.431 1.00 3.85 H new ATOM 413 N CYS A 30 7.025 4.611 -1.865 1.00 2.69 N ATOM 414 CA CYS A 30 6.215 5.393 -2.802 1.00 3.19 C ATOM 415 C CYS A 30 4.907 5.885 -2.157 1.00 2.97 C ATOM 416 O CYS A 30 4.367 6.916 -2.566 1.00 3.58 O ATOM 417 CB CYS A 30 5.925 4.579 -4.068 1.00 4.05 C ATOM 418 SG CYS A 30 4.511 3.442 -3.933 1.00 5.06 S ATOM 0 H CYS A 30 7.029 3.607 -2.048 1.00 2.69 H new ATOM 0 HA CYS A 30 6.791 6.276 -3.078 1.00 3.19 H new ATOM 0 HB2 CYS A 30 5.742 5.268 -4.893 1.00 4.05 H new ATOM 0 HB3 CYS A 30 6.814 4.003 -4.325 1.00 4.05 H new ATOM 423 N ASN A 31 4.414 5.152 -1.148 1.00 2.45 N ATOM 424 CA ASN A 31 3.182 5.511 -0.425 1.00 2.64 C ATOM 425 C ASN A 31 1.914 5.079 -1.173 1.00 2.09 C ATOM 426 O ASN A 31 0.847 5.671 -0.993 1.00 2.28 O ATOM 427 CB ASN A 31 3.126 7.018 -0.137 1.00 3.36 C ATOM 428 CG ASN A 31 4.440 7.564 0.399 1.00 4.18 C ATOM 429 OD1 ASN A 31 4.971 7.069 1.393 1.00 4.78 O ATOM 430 ND2 ASN A 31 4.971 8.591 -0.258 1.00 4.65 N ATOM 0 H ASN A 31 4.855 4.297 -0.810 1.00 2.45 H new ATOM 0 HA ASN A 31 3.214 4.967 0.519 1.00 2.64 H new ATOM 0 HB2 ASN A 31 2.863 7.549 -1.052 1.00 3.36 H new ATOM 0 HB3 ASN A 31 2.334 7.216 0.585 1.00 3.36 H new ATOM 0 HD21 ASN A 31 5.851 8.998 0.058 1.00 4.65 H new ATOM 0 HD22 ASN A 31 4.498 8.971 -1.078 1.00 4.65 H new ATOM 437 N LEU A 32 2.027 4.039 -1.999 1.00 1.69 N ATOM 438 CA LEU A 32 0.886 3.530 -2.752 1.00 1.44 C ATOM 439 C LEU A 32 -0.178 2.966 -1.808 1.00 1.30 C ATOM 440 O LEU A 32 0.133 2.192 -0.903 1.00 1.46 O ATOM 441 CB LEU A 32 1.345 2.446 -3.724 1.00 1.76 C ATOM 442 CG LEU A 32 0.413 2.189 -4.907 1.00 1.62 C ATOM 443 CD1 LEU A 32 1.223 1.809 -6.136 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.590 1.098 -4.566 1.00 2.03 C ATOM 0 H LEU A 32 2.898 3.534 -2.162 1.00 1.69 H new ATOM 0 HA LEU A 32 0.448 4.355 -3.313 1.00 1.44 H new ATOM 0 HB2 LEU A 32 2.327 2.720 -4.110 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.468 1.515 -3.171 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.140 3.103 -5.124 1.00 1.62 H new ATOM 0 HD11 LEU A 32 0.550 1.628 -6.974 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.905 2.621 -6.388 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.796 0.905 -5.929 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.246 0.927 -5.419 1.00 2.03 H new ATOM 0 HD22 LEU A 32 -0.058 0.177 -4.327 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.185 1.407 -3.707 1.00 2.03 H new ATOM 456 N ALA A 33 -1.434 3.359 -2.027 1.00 1.17 N ATOM 457 CA ALA A 33 -2.540 2.892 -1.194 1.00 1.05 C ATOM 458 C ALA A 33 -3.404 1.881 -1.943 1.00 0.96 C ATOM 459 O ALA A 33 -4.015 2.211 -2.959 1.00 1.10 O ATOM 460 CB ALA A 33 -3.382 4.069 -0.728 1.00 1.13 C ATOM 0 H ALA A 33 -1.709 3.998 -2.773 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.120 2.393 -0.321 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.202 3.707 -0.108 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -2.763 4.752 -0.147 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -3.786 4.593 -1.594 1.00 1.13 H new ATOM 466 N VAL A 34 -3.452 0.650 -1.430 1.00 0.82 N ATOM 467 CA VAL A 34 -4.244 -0.416 -2.045 1.00 0.77 C ATOM 468 C VAL A 34 -4.591 -1.494 -1.026 1.00 0.66 C ATOM 469 O VAL A 34 -3.737 -1.909 -0.239 1.00 0.62 O ATOM 470 CB VAL A 34 -3.498 -1.098 -3.219 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.512 -0.230 -4.467 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.069 -1.453 -2.827 1.00 0.76 C ATOM 0 H VAL A 34 -2.950 0.367 -0.588 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.149 0.061 -2.422 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.029 -2.022 -3.449 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -2.980 -0.739 -5.270 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.542 -0.048 -4.772 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -3.024 0.721 -4.254 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.569 -1.930 -3.669 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.531 -0.546 -2.552 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.084 -2.137 -1.979 1.00 0.76 H new ATOM 482 N HIS A 35 -5.835 -1.969 -1.056 1.00 0.69 N ATOM 483 CA HIS A 35 -6.254 -3.026 -0.139 1.00 0.66 C ATOM 484 C HIS A 35 -5.419 -4.282 -0.391 1.00 0.59 C ATOM 485 O HIS A 35 -5.207 -4.666 -1.543 1.00 0.67 O ATOM 486 CB HIS A 35 -7.741 -3.367 -0.307 1.00 0.77 C ATOM 487 CG HIS A 35 -8.666 -2.194 -0.190 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.223 -1.611 -1.300 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.112 -1.551 0.916 1.00 1.22 C ATOM 490 CE1 HIS A 35 -9.990 -0.631 -0.851 1.00 1.55 C ATOM 491 NE2 HIS A 35 -9.954 -0.557 0.488 1.00 1.49 N ATOM 0 H HIS A 35 -6.560 -1.644 -1.695 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.101 -2.665 0.878 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -7.886 -3.832 -1.282 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.018 -4.108 0.443 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.854 -1.778 1.940 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.571 0.026 -1.482 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.456 0.110 1.074 1.00 1.49 H new ATOM 499 N GLN A 36 -4.949 -4.917 0.679 1.00 0.62 N ATOM 500 CA GLN A 36 -4.140 -6.136 0.552 1.00 0.70 C ATOM 501 C GLN A 36 -4.899 -7.234 -0.209 1.00 0.75 C ATOM 502 O GLN A 36 -4.285 -8.137 -0.773 1.00 0.89 O ATOM 503 CB GLN A 36 -3.712 -6.659 1.929 1.00 0.86 C ATOM 504 CG GLN A 36 -4.823 -6.647 2.974 1.00 0.88 C ATOM 505 CD GLN A 36 -5.338 -8.035 3.311 1.00 0.98 C ATOM 506 OE1 GLN A 36 -4.891 -9.035 2.751 1.00 1.59 O ATOM 507 NE2 GLN A 36 -6.289 -8.100 4.238 1.00 0.99 N ATOM 0 H GLN A 36 -5.110 -4.614 1.640 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.248 -5.873 -0.017 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.342 -7.679 1.819 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.880 -6.056 2.292 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -4.454 -6.172 3.883 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.650 -6.038 2.610 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -6.632 -7.246 4.678 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.676 -9.004 4.509 1.00 0.99 H new ATOM 516 N GLU A 37 -6.232 -7.130 -0.241 1.00 0.74 N ATOM 517 CA GLU A 37 -7.068 -8.095 -0.953 1.00 0.87 C ATOM 518 C GLU A 37 -7.246 -7.658 -2.399 1.00 0.92 C ATOM 519 O GLU A 37 -7.438 -8.480 -3.296 1.00 1.09 O ATOM 520 CB GLU A 37 -8.427 -8.231 -0.267 1.00 0.93 C ATOM 521 CG GLU A 37 -8.399 -9.126 0.961 1.00 1.48 C ATOM 522 CD GLU A 37 -9.315 -10.329 0.834 1.00 1.94 C ATOM 523 OE1 GLU A 37 -10.489 -10.147 0.446 1.00 2.46 O ATOM 524 OE2 GLU A 37 -8.860 -11.453 1.124 1.00 2.59 O ATOM 0 H GLU A 37 -6.753 -6.384 0.220 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.576 -9.067 -0.936 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.780 -7.241 0.023 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.147 -8.630 -0.981 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -7.378 -9.469 1.132 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -8.690 -8.544 1.835 1.00 1.48 H new ATOM 531 N CYS A 38 -7.155 -6.350 -2.607 1.00 0.83 N ATOM 532 CA CYS A 38 -7.272 -5.755 -3.919 1.00 0.95 C ATOM 533 C CYS A 38 -6.023 -6.062 -4.735 1.00 1.02 C ATOM 534 O CYS A 38 -6.094 -6.310 -5.938 1.00 1.19 O ATOM 535 CB CYS A 38 -7.439 -4.246 -3.771 1.00 0.94 C ATOM 536 SG CYS A 38 -9.034 -3.599 -4.359 1.00 1.48 S ATOM 0 H CYS A 38 -6.997 -5.673 -1.860 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.140 -6.167 -4.433 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.320 -3.982 -2.720 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.637 -3.750 -4.317 1.00 0.94 H new ATOM 541 N TYR A 39 -4.875 -6.039 -4.059 1.00 0.92 N ATOM 542 CA TYR A 39 -3.600 -6.310 -4.707 1.00 1.03 C ATOM 543 C TYR A 39 -3.381 -7.816 -4.896 1.00 1.18 C ATOM 544 O TYR A 39 -2.899 -8.250 -5.943 1.00 1.37 O ATOM 545 CB TYR A 39 -2.450 -5.706 -3.898 1.00 0.96 C ATOM 546 CG TYR A 39 -1.155 -5.600 -4.673 1.00 1.12 C ATOM 547 CD1 TYR A 39 -0.252 -6.655 -4.702 1.00 1.68 C ATOM 548 CD2 TYR A 39 -0.832 -4.442 -5.369 1.00 1.53 C ATOM 549 CE1 TYR A 39 0.936 -6.560 -5.403 1.00 1.87 C ATOM 550 CE2 TYR A 39 0.352 -4.338 -6.073 1.00 1.72 C ATOM 551 CZ TYR A 39 1.233 -5.400 -6.086 1.00 1.59 C ATOM 552 OH TYR A 39 2.415 -5.298 -6.784 1.00 1.87 O ATOM 0 H TYR A 39 -4.806 -5.835 -3.062 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.621 -5.845 -5.693 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -2.741 -4.713 -3.555 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.283 -6.315 -3.009 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -0.482 -7.565 -4.168 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -1.519 -3.608 -5.360 1.00 1.53 H new ATOM 0 HE1 TYR A 39 1.627 -7.390 -5.415 1.00 1.87 H new ATOM 0 HE2 TYR A 39 0.587 -3.431 -6.610 1.00 1.72 H new ATOM 0 HH TYR A 39 2.369 -4.533 -7.394 1.00 1.87 H new ATOM 562 N GLY A 40 -3.736 -8.604 -3.878 1.00 1.18 N ATOM 563 CA GLY A 40 -3.570 -10.050 -3.955 1.00 1.43 C ATOM 564 C GLY A 40 -2.843 -10.637 -2.749 1.00 1.35 C ATOM 565 O GLY A 40 -2.841 -11.854 -2.558 1.00 1.68 O ATOM 0 H GLY A 40 -4.135 -8.266 -3.002 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.551 -10.518 -4.043 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.017 -10.298 -4.861 1.00 1.43 H new ATOM 569 N VAL A 41 -2.222 -9.775 -1.940 1.00 1.19 N ATOM 570 CA VAL A 41 -1.491 -10.221 -0.753 1.00 1.17 C ATOM 571 C VAL A 41 -2.428 -10.906 0.246 1.00 1.34 C ATOM 572 O VAL A 41 -3.519 -10.406 0.523 1.00 1.45 O ATOM 573 CB VAL A 41 -0.780 -9.040 -0.056 1.00 1.07 C ATOM 574 CG1 VAL A 41 0.118 -9.539 1.067 1.00 1.22 C ATOM 575 CG2 VAL A 41 0.019 -8.224 -1.065 1.00 1.28 C ATOM 0 H VAL A 41 -2.211 -8.766 -2.086 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.741 -10.937 -1.090 1.00 1.17 H new ATOM 0 HB VAL A 41 -1.540 -8.392 0.381 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.609 -8.691 1.544 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.483 -10.072 1.804 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.872 -10.212 0.658 1.00 1.22 H new ATOM 0 HG21 VAL A 41 0.512 -7.397 -0.555 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.769 -8.860 -1.535 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -0.653 -7.831 -1.828 1.00 1.28 H new ATOM 585 N PRO A 42 -2.015 -12.067 0.798 1.00 1.57 N ATOM 586 CA PRO A 42 -2.825 -12.822 1.767 1.00 1.85 C ATOM 587 C PRO A 42 -3.281 -11.966 2.948 1.00 1.54 C ATOM 588 O PRO A 42 -4.470 -11.914 3.262 1.00 1.66 O ATOM 589 CB PRO A 42 -1.882 -13.933 2.240 1.00 2.31 C ATOM 590 CG PRO A 42 -0.900 -14.097 1.133 1.00 2.31 C ATOM 591 CD PRO A 42 -0.728 -12.736 0.520 1.00 1.78 C ATOM 0 HA PRO A 42 -3.747 -13.192 1.318 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -1.386 -13.660 3.171 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -2.425 -14.859 2.427 1.00 2.31 H new ATOM 0 HG2 PRO A 42 0.050 -14.478 1.508 1.00 2.31 H new ATOM 0 HG3 PRO A 42 -1.261 -14.813 0.395 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.109 -12.198 0.966 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.532 -12.800 -0.550 1.00 1.78 H new ATOM 599 N TYR A 43 -2.327 -11.300 3.602 1.00 1.33 N ATOM 600 CA TYR A 43 -2.630 -10.446 4.749 1.00 1.25 C ATOM 601 C TYR A 43 -1.518 -9.420 4.979 1.00 1.39 C ATOM 602 O TYR A 43 -0.614 -9.278 4.150 1.00 1.72 O ATOM 603 CB TYR A 43 -2.835 -11.305 6.006 1.00 1.44 C ATOM 604 CG TYR A 43 -4.262 -11.304 6.522 1.00 1.93 C ATOM 605 CD1 TYR A 43 -4.966 -10.115 6.682 1.00 2.52 C ATOM 606 CD2 TYR A 43 -4.903 -12.492 6.850 1.00 2.76 C ATOM 607 CE1 TYR A 43 -6.266 -10.112 7.152 1.00 3.43 C ATOM 608 CE2 TYR A 43 -6.201 -12.497 7.321 1.00 3.65 C ATOM 609 CZ TYR A 43 -6.879 -11.305 7.471 1.00 3.86 C ATOM 610 OH TYR A 43 -8.174 -11.307 7.940 1.00 4.92 O ATOM 0 H TYR A 43 -1.338 -11.337 3.356 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.551 -9.902 4.538 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -2.539 -12.331 5.786 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -2.173 -10.944 6.793 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -4.489 -9.178 6.435 1.00 2.52 H new ATOM 0 HD2 TYR A 43 -4.377 -13.428 6.735 1.00 2.76 H new ATOM 0 HE1 TYR A 43 -6.799 -9.180 7.269 1.00 3.43 H new ATOM 0 HE2 TYR A 43 -6.683 -13.430 7.571 1.00 3.65 H new ATOM 0 HH TYR A 43 -8.457 -12.229 8.116 1.00 4.92 H new ATOM 620 N ILE A 44 -1.590 -8.704 6.103 1.00 1.56 N ATOM 621 CA ILE A 44 -0.589 -7.691 6.434 1.00 1.89 C ATOM 622 C ILE A 44 0.726 -8.342 6.870 1.00 2.05 C ATOM 623 O ILE A 44 0.736 -9.213 7.743 1.00 2.28 O ATOM 624 CB ILE A 44 -1.074 -6.742 7.557 1.00 2.26 C ATOM 625 CG1 ILE A 44 -2.552 -6.376 7.367 1.00 2.82 C ATOM 626 CG2 ILE A 44 -0.216 -5.484 7.592 1.00 2.63 C ATOM 627 CD1 ILE A 44 -3.496 -7.170 8.245 1.00 3.46 C ATOM 0 H ILE A 44 -2.330 -8.807 6.797 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.428 -7.107 5.528 1.00 1.89 H new ATOM 0 HB ILE A 44 -0.974 -7.262 8.509 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -2.683 -5.314 7.575 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -2.824 -6.532 6.323 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -0.568 -4.826 8.386 1.00 2.63 H new ATOM 0 HG22 ILE A 44 0.822 -5.757 7.780 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -0.288 -4.968 6.635 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -4.522 -6.855 8.054 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -3.395 -8.232 8.021 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -3.252 -6.995 9.293 1.00 3.46 H new ATOM 639 N PRO A 45 1.858 -7.928 6.262 1.00 2.07 N ATOM 640 CA PRO A 45 3.184 -8.474 6.589 1.00 2.37 C ATOM 641 C PRO A 45 3.713 -7.976 7.938 1.00 2.75 C ATOM 642 O PRO A 45 3.016 -7.261 8.661 1.00 2.88 O ATOM 643 CB PRO A 45 4.061 -7.961 5.445 1.00 2.32 C ATOM 644 CG PRO A 45 3.410 -6.692 5.020 1.00 2.13 C ATOM 645 CD PRO A 45 1.932 -6.898 5.206 1.00 1.97 C ATOM 0 HA PRO A 45 3.166 -9.560 6.683 1.00 2.37 H new ATOM 0 HB2 PRO A 45 5.086 -7.791 5.775 1.00 2.32 H new ATOM 0 HB3 PRO A 45 4.105 -8.679 4.626 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.765 -5.853 5.618 1.00 2.13 H new ATOM 0 HG3 PRO A 45 3.644 -6.463 3.980 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.433 -5.977 5.508 1.00 1.97 H new ATOM 0 HD3 PRO A 45 1.454 -7.232 4.285 1.00 1.97 H new ATOM 653 N GLU A 46 4.951 -8.361 8.267 1.00 3.10 N ATOM 654 CA GLU A 46 5.577 -7.957 9.527 1.00 3.50 C ATOM 655 C GLU A 46 5.667 -6.433 9.635 1.00 3.03 C ATOM 656 O GLU A 46 5.126 -5.840 10.569 1.00 3.32 O ATOM 657 CB GLU A 46 6.974 -8.577 9.655 1.00 3.94 C ATOM 658 CG GLU A 46 7.048 -9.708 10.669 1.00 4.72 C ATOM 659 CD GLU A 46 7.895 -9.351 11.876 1.00 5.19 C ATOM 660 OE1 GLU A 46 7.346 -8.770 12.835 1.00 5.53 O ATOM 661 OE2 GLU A 46 9.106 -9.653 11.860 1.00 5.58 O ATOM 0 H GLU A 46 5.538 -8.952 7.677 1.00 3.10 H new ATOM 0 HA GLU A 46 4.952 -8.321 10.342 1.00 3.50 H new ATOM 0 HB2 GLU A 46 7.286 -8.953 8.681 1.00 3.94 H new ATOM 0 HB3 GLU A 46 7.683 -7.799 9.939 1.00 3.94 H new ATOM 0 HG2 GLU A 46 6.041 -9.963 10.998 1.00 4.72 H new ATOM 0 HG3 GLU A 46 7.461 -10.596 10.189 1.00 4.72 H new ATOM 668 N GLY A 47 6.347 -5.810 8.673 1.00 2.57 N ATOM 669 CA GLY A 47 6.488 -4.362 8.674 1.00 2.25 C ATOM 670 C GLY A 47 5.342 -3.683 7.947 1.00 1.99 C ATOM 671 O GLY A 47 4.178 -3.870 8.308 1.00 2.73 O ATOM 0 H GLY A 47 6.803 -6.283 7.893 1.00 2.57 H new ATOM 0 HA2 GLY A 47 6.530 -4.002 9.702 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.431 -4.088 8.201 1.00 2.25 H new ATOM 675 N GLN A 48 5.666 -2.904 6.918 1.00 1.64 N ATOM 676 CA GLN A 48 4.644 -2.211 6.138 1.00 2.18 C ATOM 677 C GLN A 48 4.437 -2.909 4.789 1.00 1.91 C ATOM 678 O GLN A 48 4.715 -4.102 4.658 1.00 1.93 O ATOM 679 CB GLN A 48 5.031 -0.738 5.948 1.00 2.91 C ATOM 680 CG GLN A 48 3.922 0.230 6.326 1.00 3.68 C ATOM 681 CD GLN A 48 4.198 1.655 5.888 1.00 4.64 C ATOM 682 OE1 GLN A 48 5.348 2.076 5.790 1.00 5.09 O ATOM 683 NE2 GLN A 48 3.135 2.408 5.619 1.00 5.34 N ATOM 0 H GLN A 48 6.623 -2.737 6.606 1.00 1.64 H new ATOM 0 HA GLN A 48 3.700 -2.246 6.681 1.00 2.18 H new ATOM 0 HB2 GLN A 48 5.913 -0.521 6.550 1.00 2.91 H new ATOM 0 HB3 GLN A 48 5.307 -0.574 4.906 1.00 2.91 H new ATOM 0 HG2 GLN A 48 2.987 -0.106 5.878 1.00 3.68 H new ATOM 0 HG3 GLN A 48 3.783 0.209 7.407 1.00 3.68 H new ATOM 0 HE21 GLN A 48 2.197 2.019 5.713 1.00 5.34 H new ATOM 0 HE22 GLN A 48 3.258 3.375 5.318 1.00 5.34 H new ATOM 692 N TRP A 49 3.946 -2.173 3.789 1.00 2.10 N ATOM 693 CA TRP A 49 3.705 -2.748 2.472 1.00 1.86 C ATOM 694 C TRP A 49 4.663 -2.182 1.424 1.00 1.50 C ATOM 695 O TRP A 49 5.077 -1.026 1.505 1.00 1.57 O ATOM 696 CB TRP A 49 2.259 -2.497 2.040 1.00 2.07 C ATOM 697 CG TRP A 49 1.867 -3.293 0.837 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.766 -4.648 0.761 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.543 -2.788 -0.463 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.399 -5.023 -0.508 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.254 -3.899 -1.278 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.467 -1.508 -1.018 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.896 -3.768 -2.616 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.112 -1.380 -2.347 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.831 -2.504 -3.132 1.00 1.26 C ATOM 0 H TRP A 49 3.710 -1.184 3.869 1.00 2.10 H new ATOM 0 HA TRP A 49 3.882 -3.821 2.546 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.590 -2.742 2.865 1.00 2.07 H new ATOM 0 HB3 TRP A 49 2.127 -1.436 1.827 1.00 2.07 H new ATOM 0 HD1 TRP A 49 1.948 -5.329 1.579 1.00 1.75 H new ATOM 0 HE1 TRP A 49 1.257 -5.982 -0.826 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.682 -0.635 -0.419 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.678 -4.633 -3.224 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 1.050 -0.396 -2.788 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.557 -2.370 -4.168 1.00 1.26 H new ATOM 716 N LEU A 50 4.994 -3.010 0.434 1.00 1.29 N ATOM 717 CA LEU A 50 5.885 -2.608 -0.652 1.00 1.10 C ATOM 718 C LEU A 50 5.353 -3.136 -1.982 1.00 1.01 C ATOM 719 O LEU A 50 5.359 -4.345 -2.222 1.00 1.05 O ATOM 720 CB LEU A 50 7.310 -3.134 -0.426 1.00 1.13 C ATOM 721 CG LEU A 50 8.128 -2.417 0.656 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.101 -0.909 0.448 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.623 -2.783 2.047 1.00 2.25 C ATOM 0 H LEU A 50 4.655 -3.970 0.362 1.00 1.29 H new ATOM 0 HA LEU A 50 5.919 -1.519 -0.674 1.00 1.10 H new ATOM 0 HB2 LEU A 50 7.249 -4.191 -0.167 1.00 1.13 H new ATOM 0 HB3 LEU A 50 7.854 -3.068 -1.368 1.00 1.13 H new ATOM 0 HG LEU A 50 9.163 -2.749 0.573 1.00 1.37 H new ATOM 0 HD11 LEU A 50 8.688 -0.424 1.228 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.524 -0.669 -0.527 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.072 -0.554 0.495 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.218 -2.263 2.798 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.578 -2.489 2.144 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.712 -3.859 2.195 1.00 2.25 H new ATOM 735 N CYS A 51 4.896 -2.228 -2.843 1.00 1.04 N ATOM 736 CA CYS A 51 4.364 -2.611 -4.151 1.00 1.10 C ATOM 737 C CYS A 51 5.449 -3.282 -5.000 1.00 1.15 C ATOM 738 O CYS A 51 6.621 -3.299 -4.619 1.00 1.15 O ATOM 739 CB CYS A 51 3.785 -1.383 -4.872 1.00 1.28 C ATOM 740 SG CYS A 51 4.998 -0.067 -5.224 1.00 2.02 S ATOM 0 H CYS A 51 4.883 -1.225 -2.660 1.00 1.04 H new ATOM 0 HA CYS A 51 3.560 -3.332 -4.002 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.337 -1.707 -5.812 1.00 1.28 H new ATOM 0 HB3 CYS A 51 2.982 -0.966 -4.264 1.00 1.28 H new ATOM 745 N ARG A 52 5.057 -3.849 -6.144 1.00 1.26 N ATOM 746 CA ARG A 52 6.005 -4.535 -7.032 1.00 1.42 C ATOM 747 C ARG A 52 7.156 -3.619 -7.465 1.00 1.50 C ATOM 748 O ARG A 52 8.254 -4.093 -7.756 1.00 1.61 O ATOM 749 CB ARG A 52 5.283 -5.075 -8.272 1.00 1.61 C ATOM 750 CG ARG A 52 6.058 -6.158 -9.006 1.00 1.88 C ATOM 751 CD ARG A 52 5.533 -6.359 -10.418 1.00 2.15 C ATOM 752 NE ARG A 52 6.350 -7.304 -11.178 1.00 2.66 N ATOM 753 CZ ARG A 52 6.240 -8.635 -11.086 1.00 3.21 C ATOM 754 NH1 ARG A 52 5.364 -9.185 -10.247 1.00 3.46 N ATOM 755 NH2 ARG A 52 7.014 -9.416 -11.831 1.00 4.03 N ATOM 0 H ARG A 52 4.093 -3.848 -6.478 1.00 1.26 H new ATOM 0 HA ARG A 52 6.430 -5.364 -6.466 1.00 1.42 H new ATOM 0 HB2 ARG A 52 4.314 -5.474 -7.973 1.00 1.61 H new ATOM 0 HB3 ARG A 52 5.090 -4.250 -8.958 1.00 1.61 H new ATOM 0 HG2 ARG A 52 7.114 -5.889 -9.044 1.00 1.88 H new ATOM 0 HG3 ARG A 52 5.988 -7.095 -8.454 1.00 1.88 H new ATOM 0 HD2 ARG A 52 4.506 -6.721 -10.375 1.00 2.15 H new ATOM 0 HD3 ARG A 52 5.511 -5.400 -10.936 1.00 2.15 H new ATOM 0 HE ARG A 52 7.048 -6.925 -11.819 1.00 2.66 H new ATOM 0 HH11 ARG A 52 4.770 -8.591 -9.668 1.00 3.46 H new ATOM 0 HH12 ARG A 52 5.287 -10.200 -10.183 1.00 3.46 H new ATOM 0 HH21 ARG A 52 7.691 -9.001 -12.472 1.00 4.03 H new ATOM 0 HH22 ARG A 52 6.932 -10.430 -11.762 1.00 4.03 H new ATOM 769 N HIS A 53 6.905 -2.312 -7.483 1.00 1.54 N ATOM 770 CA HIS A 53 7.917 -1.324 -7.856 1.00 1.68 C ATOM 771 C HIS A 53 8.739 -0.946 -6.632 1.00 1.52 C ATOM 772 O HIS A 53 9.913 -0.588 -6.731 1.00 1.58 O ATOM 773 CB HIS A 53 7.252 -0.078 -8.446 1.00 1.89 C ATOM 774 CG HIS A 53 8.198 0.834 -9.161 1.00 2.25 C ATOM 775 ND1 HIS A 53 9.102 0.396 -10.107 1.00 2.70 N ATOM 776 CD2 HIS A 53 8.370 2.174 -9.072 1.00 2.82 C ATOM 777 CE1 HIS A 53 9.788 1.427 -10.567 1.00 3.10 C ATOM 778 NE2 HIS A 53 9.362 2.516 -9.955 1.00 3.17 N ATOM 0 H HIS A 53 6.000 -1.909 -7.241 1.00 1.54 H new ATOM 0 HA HIS A 53 8.574 -1.757 -8.610 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.470 -0.389 -9.138 1.00 1.89 H new ATOM 0 HB3 HIS A 53 6.765 0.476 -7.644 1.00 1.89 H new ATOM 0 HD2 HIS A 53 7.827 2.848 -8.426 1.00 2.82 H new ATOM 0 HE1 HIS A 53 10.565 1.386 -11.316 1.00 3.10 H new ATOM 0 HE2 HIS A 53 9.714 3.460 -10.113 1.00 3.17 H new ATOM 787 N CYS A 54 8.084 -1.031 -5.480 1.00 1.39 N ATOM 788 CA CYS A 54 8.682 -0.713 -4.203 1.00 1.32 C ATOM 789 C CYS A 54 9.666 -1.803 -3.785 1.00 1.19 C ATOM 790 O CYS A 54 10.837 -1.528 -3.522 1.00 1.24 O ATOM 791 CB CYS A 54 7.563 -0.590 -3.176 1.00 1.39 C ATOM 792 SG CYS A 54 7.282 1.095 -2.551 1.00 1.89 S ATOM 0 H CYS A 54 7.110 -1.327 -5.413 1.00 1.39 H new ATOM 0 HA CYS A 54 9.235 0.224 -4.274 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.638 -0.956 -3.622 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.790 -1.242 -2.333 1.00 1.39 H new ATOM 797 N LEU A 55 9.178 -3.046 -3.735 1.00 1.11 N ATOM 798 CA LEU A 55 10.010 -4.189 -3.358 1.00 1.12 C ATOM 799 C LEU A 55 11.141 -4.390 -4.365 1.00 1.27 C ATOM 800 O LEU A 55 12.275 -4.675 -3.982 1.00 1.39 O ATOM 801 CB LEU A 55 9.169 -5.469 -3.251 1.00 1.16 C ATOM 802 CG LEU A 55 8.376 -5.845 -4.507 1.00 1.27 C ATOM 803 CD1 LEU A 55 9.157 -6.827 -5.371 1.00 1.51 C ATOM 804 CD2 LEU A 55 7.023 -6.425 -4.122 1.00 1.29 C ATOM 0 H LEU A 55 8.210 -3.285 -3.951 1.00 1.11 H new ATOM 0 HA LEU A 55 10.444 -3.977 -2.381 1.00 1.12 H new ATOM 0 HB2 LEU A 55 9.831 -6.298 -2.999 1.00 1.16 H new ATOM 0 HB3 LEU A 55 8.470 -5.356 -2.422 1.00 1.16 H new ATOM 0 HG LEU A 55 8.213 -4.941 -5.093 1.00 1.27 H new ATOM 0 HD11 LEU A 55 8.572 -7.078 -6.256 1.00 1.51 H new ATOM 0 HD12 LEU A 55 10.100 -6.373 -5.676 1.00 1.51 H new ATOM 0 HD13 LEU A 55 9.358 -7.734 -4.800 1.00 1.51 H new ATOM 0 HD21 LEU A 55 6.470 -6.688 -5.024 1.00 1.29 H new ATOM 0 HD22 LEU A 55 7.170 -7.317 -3.513 1.00 1.29 H new ATOM 0 HD23 LEU A 55 6.459 -5.686 -3.553 1.00 1.29 H new ATOM 816 N GLN A 56 10.827 -4.231 -5.656 1.00 1.35 N ATOM 817 CA GLN A 56 11.828 -4.387 -6.711 1.00 1.57 C ATOM 818 C GLN A 56 12.900 -3.294 -6.613 1.00 1.62 C ATOM 819 O GLN A 56 14.049 -3.507 -7.003 1.00 1.77 O ATOM 820 CB GLN A 56 11.165 -4.376 -8.100 1.00 1.75 C ATOM 821 CG GLN A 56 10.831 -2.988 -8.625 1.00 1.99 C ATOM 822 CD GLN A 56 11.897 -2.433 -9.551 1.00 2.23 C ATOM 823 OE1 GLN A 56 12.477 -3.161 -10.358 1.00 2.65 O ATOM 824 NE2 GLN A 56 12.161 -1.134 -9.442 1.00 2.75 N ATOM 0 H GLN A 56 9.893 -3.996 -5.991 1.00 1.35 H new ATOM 0 HA GLN A 56 12.315 -5.353 -6.574 1.00 1.57 H new ATOM 0 HB2 GLN A 56 11.828 -4.870 -8.810 1.00 1.75 H new ATOM 0 HB3 GLN A 56 10.249 -4.965 -8.057 1.00 1.75 H new ATOM 0 HG2 GLN A 56 9.880 -3.025 -9.156 1.00 1.99 H new ATOM 0 HG3 GLN A 56 10.699 -2.309 -7.783 1.00 1.99 H new ATOM 0 HE21 GLN A 56 11.657 -0.567 -8.760 1.00 2.75 H new ATOM 0 HE22 GLN A 56 12.867 -0.705 -10.040 1.00 2.75 H new ATOM 833 N SER A 57 12.515 -2.128 -6.077 1.00 1.55 N ATOM 834 CA SER A 57 13.440 -1.004 -5.913 1.00 1.67 C ATOM 835 C SER A 57 14.483 -1.309 -4.837 1.00 1.67 C ATOM 836 O SER A 57 15.678 -1.083 -5.036 1.00 1.86 O ATOM 837 CB SER A 57 12.672 0.272 -5.544 1.00 1.73 C ATOM 838 OG SER A 57 13.532 1.402 -5.522 1.00 2.27 O ATOM 0 H SER A 57 11.567 -1.941 -5.750 1.00 1.55 H new ATOM 0 HA SER A 57 13.953 -0.850 -6.862 1.00 1.67 H new ATOM 0 HB2 SER A 57 11.869 0.437 -6.263 1.00 1.73 H new ATOM 0 HB3 SER A 57 12.205 0.148 -4.567 1.00 1.73 H new ATOM 0 HG SER A 57 14.465 1.103 -5.535 1.00 2.27 H new ATOM 844 N ARG A 58 14.022 -1.826 -3.693 1.00 1.56 N ATOM 845 CA ARG A 58 14.914 -2.165 -2.583 1.00 1.72 C ATOM 846 C ARG A 58 15.393 -3.622 -2.659 1.00 1.65 C ATOM 847 O ARG A 58 16.027 -4.117 -1.726 1.00 2.21 O ATOM 848 CB ARG A 58 14.212 -1.911 -1.245 1.00 2.06 C ATOM 849 CG ARG A 58 15.169 -1.720 -0.077 1.00 2.67 C ATOM 850 CD ARG A 58 15.863 -0.367 -0.137 1.00 3.34 C ATOM 851 NE ARG A 58 16.274 0.098 1.189 1.00 4.06 N ATOM 852 CZ ARG A 58 17.161 1.074 1.402 1.00 4.74 C ATOM 853 NH1 ARG A 58 17.737 1.701 0.379 1.00 4.89 N ATOM 854 NH2 ARG A 58 17.472 1.424 2.645 1.00 5.64 N ATOM 0 H ARG A 58 13.037 -2.018 -3.513 1.00 1.56 H new ATOM 0 HA ARG A 58 15.792 -1.524 -2.659 1.00 1.72 H new ATOM 0 HB2 ARG A 58 13.584 -1.025 -1.337 1.00 2.06 H new ATOM 0 HB3 ARG A 58 13.550 -2.749 -1.027 1.00 2.06 H new ATOM 0 HG2 ARG A 58 14.621 -1.807 0.861 1.00 2.67 H new ATOM 0 HG3 ARG A 58 15.916 -2.514 -0.085 1.00 2.67 H new ATOM 0 HD2 ARG A 58 16.738 -0.437 -0.784 1.00 3.34 H new ATOM 0 HD3 ARG A 58 15.192 0.365 -0.586 1.00 3.34 H new ATOM 0 HE ARG A 58 15.856 -0.352 2.003 1.00 4.06 H new ATOM 0 HH11 ARG A 58 17.502 1.438 -0.578 1.00 4.89 H new ATOM 0 HH12 ARG A 58 18.413 2.445 0.552 1.00 4.89 H new ATOM 0 HH21 ARG A 58 17.034 0.948 3.434 1.00 5.64 H new ATOM 0 HH22 ARG A 58 18.149 2.169 2.811 1.00 5.64 H new ATOM 868 N ALA A 59 15.097 -4.303 -3.771 1.00 1.80 N ATOM 869 CA ALA A 59 15.511 -5.694 -3.951 1.00 2.05 C ATOM 870 C ALA A 59 17.008 -5.792 -4.250 1.00 2.29 C ATOM 871 O ALA A 59 17.670 -6.744 -3.836 1.00 2.79 O ATOM 872 CB ALA A 59 14.705 -6.345 -5.067 1.00 2.41 C ATOM 0 H ALA A 59 14.574 -3.914 -4.556 1.00 1.80 H new ATOM 0 HA ALA A 59 15.319 -6.226 -3.019 1.00 2.05 H new ATOM 0 HB1 ALA A 59 15.024 -7.380 -5.190 1.00 2.41 H new ATOM 0 HB2 ALA A 59 13.645 -6.319 -4.813 1.00 2.41 H new ATOM 0 HB3 ALA A 59 14.868 -5.802 -5.998 1.00 2.41 H new ATOM 878 N ARG A 60 17.534 -4.799 -4.970 1.00 2.62 N ATOM 879 CA ARG A 60 18.953 -4.772 -5.323 1.00 3.23 C ATOM 880 C ARG A 60 19.828 -4.565 -4.083 1.00 3.45 C ATOM 881 O ARG A 60 20.678 -5.400 -3.777 1.00 3.81 O ATOM 882 CB ARG A 60 19.230 -3.673 -6.355 1.00 3.95 C ATOM 883 CG ARG A 60 19.876 -4.190 -7.629 1.00 4.72 C ATOM 884 CD ARG A 60 19.674 -3.226 -8.789 1.00 5.53 C ATOM 885 NE ARG A 60 19.389 -3.927 -10.041 1.00 6.27 N ATOM 886 CZ ARG A 60 18.216 -4.498 -10.331 1.00 6.96 C ATOM 887 NH1 ARG A 60 17.214 -4.468 -9.455 1.00 7.06 N ATOM 888 NH2 ARG A 60 18.046 -5.105 -11.500 1.00 7.83 N ATOM 0 H ARG A 60 16.998 -4.004 -5.319 1.00 2.62 H new ATOM 0 HA ARG A 60 19.206 -5.738 -5.761 1.00 3.23 H new ATOM 0 HB2 ARG A 60 18.293 -3.177 -6.607 1.00 3.95 H new ATOM 0 HB3 ARG A 60 19.879 -2.920 -5.907 1.00 3.95 H new ATOM 0 HG2 ARG A 60 20.942 -4.341 -7.462 1.00 4.72 H new ATOM 0 HG3 ARG A 60 19.453 -5.161 -7.884 1.00 4.72 H new ATOM 0 HD2 ARG A 60 18.852 -2.548 -8.558 1.00 5.53 H new ATOM 0 HD3 ARG A 60 20.568 -2.614 -8.912 1.00 5.53 H new ATOM 0 HE ARG A 60 20.133 -3.984 -10.737 1.00 6.27 H new ATOM 0 HH11 ARG A 60 17.338 -4.007 -8.554 1.00 7.06 H new ATOM 0 HH12 ARG A 60 16.322 -4.906 -9.685 1.00 7.06 H new ATOM 0 HH21 ARG A 60 18.810 -5.135 -12.175 1.00 7.83 H new ATOM 0 HH22 ARG A 60 17.151 -5.541 -11.723 1.00 7.83 H new ATOM 902 N PRO A 61 19.636 -3.446 -3.349 1.00 3.90 N ATOM 903 CA PRO A 61 20.421 -3.151 -2.143 1.00 4.66 C ATOM 904 C PRO A 61 20.069 -4.061 -0.957 1.00 4.81 C ATOM 905 O PRO A 61 20.821 -4.133 0.015 1.00 5.05 O ATOM 906 CB PRO A 61 20.057 -1.697 -1.830 1.00 5.46 C ATOM 907 CG PRO A 61 18.699 -1.511 -2.412 1.00 5.22 C ATOM 908 CD PRO A 61 18.647 -2.384 -3.636 1.00 4.30 C ATOM 0 HA PRO A 61 21.485 -3.317 -2.308 1.00 4.66 H new ATOM 0 HB2 PRO A 61 20.056 -1.512 -0.756 1.00 5.46 H new ATOM 0 HB3 PRO A 61 20.775 -1.006 -2.272 1.00 5.46 H new ATOM 0 HG2 PRO A 61 17.926 -1.795 -1.697 1.00 5.22 H new ATOM 0 HG3 PRO A 61 18.525 -0.466 -2.671 1.00 5.22 H new ATOM 0 HD2 PRO A 61 17.650 -2.796 -3.792 1.00 4.30 H new ATOM 0 HD3 PRO A 61 18.906 -1.827 -4.537 1.00 4.30 H new ATOM 916 N ALA A 62 18.926 -4.751 -1.041 1.00 5.17 N ATOM 917 CA ALA A 62 18.485 -5.649 0.025 1.00 5.79 C ATOM 918 C ALA A 62 17.828 -6.905 -0.545 1.00 6.46 C ATOM 919 O ALA A 62 17.787 -7.948 0.108 1.00 2.51 O ATOM 920 CB ALA A 62 17.523 -4.926 0.957 1.00 6.16 C ATOM 0 H ALA A 62 18.291 -4.703 -1.838 1.00 5.17 H new ATOM 0 HA ALA A 62 19.364 -5.958 0.591 1.00 5.79 H new ATOM 0 HB1 ALA A 62 17.202 -5.605 1.747 1.00 6.16 H new ATOM 0 HB2 ALA A 62 18.024 -4.065 1.400 1.00 6.16 H new ATOM 0 HB3 ALA A 62 16.654 -4.589 0.392 1.00 6.16 H new TER 926 ALA A 62 HETATM 927 ZN ZN A 63 5.143 1.306 -3.380 1.00 1.00 ZN HETATM 928 ZN ZN A 64 -9.378 -1.590 -3.292 1.00 1.00 ZN