USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 456 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 Single : A 1 ARG N :NH3+ -153:sc= 1.23 (180deg=1.01) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.19 K(o=-1.2,f=-0.11) USER MOD Single : A 6 HIS : no HE2:sc= -2.84 K(o=-2.8,f=-9!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 60:sc= 0.107 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -30:sc= 1.33 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0164 USER MOD Single : A 15 LYS NZ :NH3+ -125:sc= 0.157 (180deg=0) USER MOD Single : A 16 SER OG : rot 22:sc= 0.0396 USER MOD Single : A 22 ASN : amide:sc= -0.131 K(o=-0.13,f=-2.4) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0919 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -148:sc= -0.0204 (180deg=-3.55!) USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 1.86 (180deg=1.78) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HE2:sc= -0.505 K(o=-0.51,f=-6.1!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0516 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HE2:sc= 1.18 K(o=1.2,f=-3.6!) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 SER OG : rot 180:sc= -0.0096 USER MOD Single : A 59 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00566) USER MOD Single : A 61 ASN : amide:sc= 2.22 K(o=2.2,f=-7.7!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.294 5.484 11.729 1.00 0.89 N ATOM 2 CA ARG A 1 -3.363 5.870 10.652 1.00 0.58 C ATOM 3 C ARG A 1 -4.109 5.748 9.328 1.00 0.57 C ATOM 4 O ARG A 1 -4.793 4.747 9.151 1.00 0.93 O ATOM 5 CB ARG A 1 -2.159 4.919 10.679 1.00 0.66 C ATOM 6 CG ARG A 1 -1.284 4.975 9.427 1.00 1.29 C ATOM 7 CD ARG A 1 -0.457 6.258 9.301 1.00 0.83 C ATOM 8 NE ARG A 1 0.801 5.929 8.624 1.00 1.38 N ATOM 9 CZ ARG A 1 0.839 5.581 7.333 1.00 3.21 C ATOM 10 NH1 ARG A 1 -0.189 5.858 6.540 1.00 4.64 N ATOM 11 NH2 ARG A 1 1.880 4.920 6.830 1.00 3.77 N ATOM 0 H1 ARG A 1 -4.022 5.963 12.611 1.00 0.89 H new ATOM 0 H2 ARG A 1 -5.261 5.763 11.468 1.00 0.89 H new ATOM 0 H3 ARG A 1 -4.256 4.454 11.868 1.00 0.89 H new ATOM 0 HA ARG A 1 -3.006 6.892 10.780 1.00 0.58 H new ATOM 0 HB2 ARG A 1 -1.545 5.154 11.548 1.00 0.66 H new ATOM 0 HB3 ARG A 1 -2.520 3.899 10.810 1.00 0.66 H new ATOM 0 HG2 ARG A 1 -0.609 4.119 9.429 1.00 1.29 H new ATOM 0 HG3 ARG A 1 -1.920 4.877 8.547 1.00 1.29 H new ATOM 0 HD2 ARG A 1 -1.007 7.011 8.736 1.00 0.83 H new ATOM 0 HD3 ARG A 1 -0.259 6.681 10.286 1.00 0.83 H new ATOM 0 HE ARG A 1 1.672 5.967 9.153 1.00 1.38 H new ATOM 0 HH11 ARG A 1 -1.008 6.336 6.915 1.00 4.64 H new ATOM 0 HH12 ARG A 1 -0.160 5.593 5.556 1.00 4.64 H new ATOM 0 HH21 ARG A 1 2.665 4.671 7.432 1.00 3.77 H new ATOM 0 HH22 ARG A 1 1.892 4.663 5.843 1.00 3.77 H new ATOM 25 N ILE A 2 -4.014 6.719 8.415 1.00 0.50 N ATOM 26 CA ILE A 2 -4.752 6.696 7.156 1.00 0.56 C ATOM 27 C ILE A 2 -3.823 6.215 6.031 1.00 0.59 C ATOM 28 O ILE A 2 -2.665 6.632 5.962 1.00 0.70 O ATOM 29 CB ILE A 2 -5.356 8.084 6.859 1.00 0.84 C ATOM 30 CG1 ILE A 2 -5.910 8.829 8.090 1.00 1.13 C ATOM 31 CG2 ILE A 2 -6.457 7.956 5.794 1.00 0.79 C ATOM 32 CD1 ILE A 2 -7.041 8.106 8.828 1.00 1.19 C ATOM 0 H ILE A 2 -3.422 7.542 8.531 1.00 0.50 H new ATOM 0 HA ILE A 2 -5.586 5.997 7.228 1.00 0.56 H new ATOM 0 HB ILE A 2 -4.526 8.691 6.497 1.00 0.84 H new ATOM 0 HG12 ILE A 2 -5.092 9.002 8.790 1.00 1.13 H new ATOM 0 HG13 ILE A 2 -6.271 9.807 7.772 1.00 1.13 H new ATOM 0 HG21 ILE A 2 -6.880 8.939 5.588 1.00 0.79 H new ATOM 0 HG22 ILE A 2 -6.032 7.545 4.878 1.00 0.79 H new ATOM 0 HG23 ILE A 2 -7.241 7.293 6.159 1.00 0.79 H new ATOM 0 HD11 ILE A 2 -7.364 8.707 9.678 1.00 1.19 H new ATOM 0 HD12 ILE A 2 -7.881 7.956 8.149 1.00 1.19 H new ATOM 0 HD13 ILE A 2 -6.684 7.139 9.183 1.00 1.19 H new ATOM 44 N CYS A 3 -4.318 5.347 5.143 1.00 0.63 N ATOM 45 CA CYS A 3 -3.602 4.842 3.970 1.00 0.74 C ATOM 46 C CYS A 3 -4.549 4.903 2.774 1.00 0.69 C ATOM 47 O CYS A 3 -5.769 4.970 2.952 1.00 0.69 O ATOM 48 CB CYS A 3 -3.136 3.393 4.198 1.00 0.81 C ATOM 49 SG CYS A 3 -1.739 3.198 5.328 1.00 1.28 S ATOM 0 H CYS A 3 -5.260 4.965 5.225 1.00 0.63 H new ATOM 0 HA CYS A 3 -2.717 5.452 3.788 1.00 0.74 H new ATOM 0 HB2 CYS A 3 -3.976 2.815 4.583 1.00 0.81 H new ATOM 0 HB3 CYS A 3 -2.866 2.960 3.235 1.00 0.81 H new ATOM 54 N TYR A 4 -4.011 4.864 1.548 1.00 0.74 N ATOM 55 CA TYR A 4 -4.862 4.563 0.409 1.00 0.84 C ATOM 56 C TYR A 4 -5.086 3.060 0.355 1.00 0.84 C ATOM 57 O TYR A 4 -4.174 2.287 0.651 1.00 0.82 O ATOM 58 CB TYR A 4 -4.295 5.108 -0.906 1.00 1.04 C ATOM 59 CG TYR A 4 -4.150 6.619 -0.902 1.00 1.03 C ATOM 60 CD1 TYR A 4 -5.300 7.423 -0.794 1.00 1.65 C ATOM 61 CD2 TYR A 4 -2.897 7.231 -1.082 1.00 2.28 C ATOM 62 CE1 TYR A 4 -5.222 8.810 -0.994 1.00 1.70 C ATOM 63 CE2 TYR A 4 -2.824 8.620 -1.296 1.00 2.38 C ATOM 64 CZ TYR A 4 -3.983 9.408 -1.264 1.00 1.30 C ATOM 65 OH TYR A 4 -3.910 10.758 -1.430 1.00 1.52 O ATOM 0 H TYR A 4 -3.028 5.031 1.331 1.00 0.74 H new ATOM 0 HA TYR A 4 -5.820 5.067 0.539 1.00 0.84 H new ATOM 0 HB2 TYR A 4 -3.321 4.655 -1.092 1.00 1.04 H new ATOM 0 HB3 TYR A 4 -4.947 4.812 -1.728 1.00 1.04 H new ATOM 0 HD1 TYR A 4 -6.250 6.969 -0.555 1.00 1.65 H new ATOM 0 HD2 TYR A 4 -1.995 6.638 -1.056 1.00 2.28 H new ATOM 0 HE1 TYR A 4 -6.115 9.415 -0.940 1.00 1.70 H new ATOM 0 HE2 TYR A 4 -1.867 9.083 -1.486 1.00 2.38 H new ATOM 0 HH TYR A 4 -2.982 11.016 -1.609 1.00 1.52 H new ATOM 75 N ASN A 5 -6.306 2.670 -0.025 1.00 0.94 N ATOM 76 CA ASN A 5 -6.662 1.281 -0.302 1.00 1.01 C ATOM 77 C ASN A 5 -7.192 1.159 -1.732 1.00 1.13 C ATOM 78 O ASN A 5 -7.746 0.134 -2.111 1.00 1.45 O ATOM 79 CB ASN A 5 -7.670 0.756 0.731 1.00 0.98 C ATOM 80 CG ASN A 5 -9.049 1.388 0.579 1.00 1.10 C ATOM 81 OD1 ASN A 5 -10.008 0.737 0.183 1.00 2.34 O ATOM 82 ND2 ASN A 5 -9.166 2.669 0.914 1.00 1.45 N ATOM 0 H ASN A 5 -7.082 3.320 -0.150 1.00 0.94 H new ATOM 0 HA ASN A 5 -5.771 0.659 -0.217 1.00 1.01 H new ATOM 0 HB2 ASN A 5 -7.757 -0.326 0.631 1.00 0.98 H new ATOM 0 HB3 ASN A 5 -7.293 0.954 1.734 1.00 0.98 H new ATOM 0 HD21 ASN A 5 -10.071 3.134 0.844 1.00 1.45 H new ATOM 0 HD22 ASN A 5 -8.350 3.187 1.241 1.00 1.45 H new ATOM 89 N HIS A 6 -7.040 2.221 -2.532 1.00 1.01 N ATOM 90 CA HIS A 6 -7.563 2.257 -3.882 1.00 1.04 C ATOM 91 C HIS A 6 -6.738 1.405 -4.844 1.00 0.97 C ATOM 92 O HIS A 6 -5.509 1.412 -4.796 1.00 0.91 O ATOM 93 CB HIS A 6 -7.709 3.707 -4.348 1.00 1.11 C ATOM 94 CG HIS A 6 -6.537 4.647 -4.117 1.00 1.11 C ATOM 95 ND1 HIS A 6 -6.602 5.882 -3.484 1.00 2.31 N ATOM 96 CD2 HIS A 6 -5.314 4.567 -4.720 1.00 1.58 C ATOM 97 CE1 HIS A 6 -5.475 6.564 -3.784 1.00 1.70 C ATOM 98 NE2 HIS A 6 -4.682 5.773 -4.517 1.00 1.06 N ATOM 0 H HIS A 6 -6.551 3.072 -2.253 1.00 1.01 H new ATOM 0 HA HIS A 6 -8.556 1.807 -3.879 1.00 1.04 H new ATOM 0 HB2 HIS A 6 -7.923 3.695 -5.417 1.00 1.11 H new ATOM 0 HB3 HIS A 6 -8.582 4.132 -3.852 1.00 1.11 H new ATOM 0 HD1 HIS A 6 -7.366 6.215 -2.896 1.00 2.31 H new ATOM 0 HD2 HIS A 6 -4.917 3.717 -5.256 1.00 1.58 H new ATOM 0 HE1 HIS A 6 -5.252 7.577 -3.483 1.00 1.70 H new ATOM 107 N GLN A 7 -7.445 0.710 -5.734 1.00 1.09 N ATOM 108 CA GLN A 7 -6.893 -0.102 -6.805 1.00 1.02 C ATOM 109 C GLN A 7 -6.940 0.706 -8.108 1.00 1.12 C ATOM 110 O GLN A 7 -7.604 1.743 -8.176 1.00 1.57 O ATOM 111 CB GLN A 7 -7.721 -1.396 -6.867 1.00 1.44 C ATOM 112 CG GLN A 7 -7.299 -2.417 -7.931 1.00 1.93 C ATOM 113 CD GLN A 7 -8.013 -3.745 -7.714 1.00 2.37 C ATOM 114 OE1 GLN A 7 -8.991 -4.047 -8.388 1.00 2.81 O ATOM 115 NE2 GLN A 7 -7.536 -4.545 -6.765 1.00 3.17 N ATOM 0 H GLN A 7 -8.465 0.701 -5.723 1.00 1.09 H new ATOM 0 HA GLN A 7 -5.850 -0.370 -6.637 1.00 1.02 H new ATOM 0 HB2 GLN A 7 -7.676 -1.879 -5.891 1.00 1.44 H new ATOM 0 HB3 GLN A 7 -8.763 -1.128 -7.042 1.00 1.44 H new ATOM 0 HG2 GLN A 7 -7.530 -2.032 -8.924 1.00 1.93 H new ATOM 0 HG3 GLN A 7 -6.220 -2.567 -7.891 1.00 1.93 H new ATOM 0 HE21 GLN A 7 -6.720 -4.262 -6.222 1.00 3.17 H new ATOM 0 HE22 GLN A 7 -7.986 -5.441 -6.580 1.00 3.17 H new ATOM 124 N SER A 8 -6.254 0.238 -9.149 1.00 1.01 N ATOM 125 CA SER A 8 -6.374 0.792 -10.491 1.00 1.28 C ATOM 126 C SER A 8 -7.786 0.555 -11.042 1.00 1.98 C ATOM 127 O SER A 8 -7.993 -0.372 -11.821 1.00 2.38 O ATOM 128 CB SER A 8 -5.345 0.146 -11.411 1.00 1.08 C ATOM 129 OG SER A 8 -5.245 -1.212 -11.039 1.00 2.15 O ATOM 0 H SER A 8 -5.597 -0.540 -9.082 1.00 1.01 H new ATOM 0 HA SER A 8 -6.192 1.866 -10.444 1.00 1.28 H new ATOM 0 HB2 SER A 8 -5.650 0.238 -12.453 1.00 1.08 H new ATOM 0 HB3 SER A 8 -4.379 0.643 -11.317 1.00 1.08 H new ATOM 0 HG SER A 8 -6.119 -1.644 -11.139 1.00 2.15 H new ATOM 135 N THR A 9 -8.757 1.370 -10.634 1.00 2.67 N ATOM 136 CA THR A 9 -10.142 1.247 -11.083 1.00 3.41 C ATOM 137 C THR A 9 -10.847 2.607 -10.998 1.00 2.45 C ATOM 138 O THR A 9 -11.872 2.773 -10.344 1.00 3.09 O ATOM 139 CB THR A 9 -10.841 0.084 -10.343 1.00 4.71 C ATOM 140 OG1 THR A 9 -12.121 -0.174 -10.887 1.00 5.60 O ATOM 141 CG2 THR A 9 -10.966 0.279 -8.828 1.00 6.07 C ATOM 0 H THR A 9 -8.604 2.138 -9.980 1.00 2.67 H new ATOM 0 HA THR A 9 -10.187 0.974 -12.137 1.00 3.41 H new ATOM 0 HB THR A 9 -10.185 -0.773 -10.497 1.00 4.71 H new ATOM 0 HG1 THR A 9 -12.540 -0.915 -10.401 1.00 5.60 H new ATOM 0 HG21 THR A 9 -11.468 -0.584 -8.390 1.00 6.07 H new ATOM 0 HG22 THR A 9 -9.973 0.381 -8.391 1.00 6.07 H new ATOM 0 HG23 THR A 9 -11.546 1.179 -8.624 1.00 6.07 H new ATOM 149 N THR A 10 -10.309 3.602 -11.707 1.00 1.86 N ATOM 150 CA THR A 10 -10.888 4.936 -11.762 1.00 1.98 C ATOM 151 C THR A 10 -10.860 5.605 -10.386 1.00 1.62 C ATOM 152 O THR A 10 -9.827 5.635 -9.721 1.00 1.46 O ATOM 153 CB THR A 10 -12.224 4.943 -12.539 1.00 3.53 C ATOM 154 OG1 THR A 10 -13.328 4.548 -11.753 1.00 4.41 O ATOM 155 CG2 THR A 10 -12.182 4.103 -13.821 1.00 3.81 C ATOM 0 H THR A 10 -9.457 3.500 -12.259 1.00 1.86 H new ATOM 0 HA THR A 10 -10.265 5.596 -12.366 1.00 1.98 H new ATOM 0 HB THR A 10 -12.362 5.987 -12.819 1.00 3.53 H new ATOM 0 HG1 THR A 10 -13.030 3.919 -11.063 1.00 4.41 H new ATOM 0 HG21 THR A 10 -13.151 4.150 -14.319 1.00 3.81 H new ATOM 0 HG22 THR A 10 -11.412 4.494 -14.487 1.00 3.81 H new ATOM 0 HG23 THR A 10 -11.953 3.067 -13.570 1.00 3.81 H new ATOM 163 N ARG A 11 -11.994 6.186 -10.021 1.00 1.73 N ATOM 164 CA ARG A 11 -12.249 6.924 -8.789 1.00 1.74 C ATOM 165 C ARG A 11 -11.576 6.263 -7.575 1.00 1.81 C ATOM 166 O ARG A 11 -11.828 5.102 -7.263 1.00 2.06 O ATOM 167 CB ARG A 11 -13.765 7.068 -8.575 1.00 2.15 C ATOM 168 CG ARG A 11 -14.080 7.996 -7.390 1.00 2.35 C ATOM 169 CD ARG A 11 -15.564 7.958 -7.009 1.00 3.26 C ATOM 170 NE ARG A 11 -16.429 8.497 -8.072 1.00 4.30 N ATOM 171 CZ ARG A 11 -17.768 8.565 -7.991 1.00 5.70 C ATOM 172 NH1 ARG A 11 -18.390 8.108 -6.898 1.00 6.30 N ATOM 173 NH2 ARG A 11 -18.480 9.090 -8.996 1.00 6.95 N ATOM 0 H ARG A 11 -12.819 6.152 -10.619 1.00 1.73 H new ATOM 0 HA ARG A 11 -11.809 7.916 -8.888 1.00 1.74 H new ATOM 0 HB2 ARG A 11 -14.226 7.463 -9.481 1.00 2.15 H new ATOM 0 HB3 ARG A 11 -14.203 6.086 -8.396 1.00 2.15 H new ATOM 0 HG2 ARG A 11 -13.477 7.703 -6.530 1.00 2.35 H new ATOM 0 HG3 ARG A 11 -13.797 9.017 -7.644 1.00 2.35 H new ATOM 0 HD2 ARG A 11 -15.855 6.930 -6.793 1.00 3.26 H new ATOM 0 HD3 ARG A 11 -15.717 8.531 -6.094 1.00 3.26 H new ATOM 0 HE ARG A 11 -15.983 8.840 -8.923 1.00 4.30 H new ATOM 0 HH11 ARG A 11 -17.848 7.710 -6.131 1.00 6.30 H new ATOM 0 HH12 ARG A 11 -19.407 8.157 -6.832 1.00 6.30 H new ATOM 0 HH21 ARG A 11 -18.006 9.441 -9.828 1.00 6.95 H new ATOM 0 HH22 ARG A 11 -19.497 9.139 -8.929 1.00 6.95 H new ATOM 187 N ALA A 12 -10.735 7.034 -6.883 1.00 1.75 N ATOM 188 CA ALA A 12 -9.957 6.599 -5.732 1.00 1.89 C ATOM 189 C ALA A 12 -10.718 6.810 -4.414 1.00 1.62 C ATOM 190 O ALA A 12 -11.716 7.526 -4.381 1.00 1.98 O ATOM 191 CB ALA A 12 -8.653 7.399 -5.749 1.00 2.11 C ATOM 0 H ALA A 12 -10.575 8.013 -7.121 1.00 1.75 H new ATOM 0 HA ALA A 12 -9.759 5.529 -5.795 1.00 1.89 H new ATOM 0 HB1 ALA A 12 -8.035 7.105 -4.901 1.00 2.11 H new ATOM 0 HB2 ALA A 12 -8.116 7.199 -6.676 1.00 2.11 H new ATOM 0 HB3 ALA A 12 -8.878 8.463 -5.683 1.00 2.11 H new ATOM 197 N THR A 13 -10.221 6.205 -3.322 1.00 1.12 N ATOM 198 CA THR A 13 -10.735 6.334 -1.965 1.00 0.83 C ATOM 199 C THR A 13 -9.541 6.214 -1.001 1.00 0.74 C ATOM 200 O THR A 13 -8.426 5.905 -1.442 1.00 0.81 O ATOM 201 CB THR A 13 -11.772 5.231 -1.689 1.00 0.91 C ATOM 202 OG1 THR A 13 -11.243 3.974 -2.062 1.00 1.17 O ATOM 203 CG2 THR A 13 -13.094 5.455 -2.433 1.00 1.07 C ATOM 0 H THR A 13 -9.412 5.586 -3.373 1.00 1.12 H new ATOM 0 HA THR A 13 -11.230 7.295 -1.828 1.00 0.83 H new ATOM 0 HB THR A 13 -11.986 5.261 -0.621 1.00 0.91 H new ATOM 0 HG1 THR A 13 -11.905 3.274 -1.883 1.00 1.17 H new ATOM 0 HG21 THR A 13 -13.785 4.645 -2.199 1.00 1.07 H new ATOM 0 HG22 THR A 13 -13.530 6.405 -2.123 1.00 1.07 H new ATOM 0 HG23 THR A 13 -12.908 5.474 -3.507 1.00 1.07 H new ATOM 211 N THR A 14 -9.777 6.469 0.290 1.00 0.74 N ATOM 212 CA THR A 14 -8.862 6.337 1.423 1.00 0.69 C ATOM 213 C THR A 14 -9.465 5.342 2.422 1.00 0.72 C ATOM 214 O THR A 14 -10.651 5.034 2.323 1.00 0.99 O ATOM 215 CB THR A 14 -8.749 7.714 2.095 1.00 0.77 C ATOM 216 OG1 THR A 14 -10.020 8.337 2.100 1.00 0.94 O ATOM 217 CG2 THR A 14 -7.770 8.613 1.344 1.00 0.80 C ATOM 0 H THR A 14 -10.693 6.802 0.592 1.00 0.74 H new ATOM 0 HA THR A 14 -7.882 5.987 1.098 1.00 0.69 H new ATOM 0 HB THR A 14 -8.386 7.568 3.112 1.00 0.77 H new ATOM 0 HG1 THR A 14 -9.952 9.215 2.530 1.00 0.94 H new ATOM 0 HG21 THR A 14 -7.710 9.581 1.842 1.00 0.80 H new ATOM 0 HG22 THR A 14 -6.784 8.148 1.334 1.00 0.80 H new ATOM 0 HG23 THR A 14 -8.116 8.752 0.320 1.00 0.80 H new ATOM 225 N LYS A 15 -8.676 4.841 3.386 1.00 0.59 N ATOM 226 CA LYS A 15 -9.218 4.140 4.552 1.00 0.57 C ATOM 227 C LYS A 15 -8.202 4.203 5.697 1.00 0.55 C ATOM 228 O LYS A 15 -7.069 4.644 5.508 1.00 0.55 O ATOM 229 CB LYS A 15 -9.636 2.701 4.182 1.00 0.61 C ATOM 230 CG LYS A 15 -10.603 2.001 5.153 1.00 1.76 C ATOM 231 CD LYS A 15 -9.855 1.112 6.152 1.00 3.05 C ATOM 232 CE LYS A 15 -9.819 -0.370 5.778 1.00 3.63 C ATOM 233 NZ LYS A 15 -9.001 -1.127 6.753 1.00 5.08 N ATOM 0 H LYS A 15 -7.658 4.911 3.377 1.00 0.59 H new ATOM 0 HA LYS A 15 -10.128 4.632 4.896 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -10.098 2.722 3.195 1.00 0.61 H new ATOM 0 HB3 LYS A 15 -8.735 2.093 4.099 1.00 0.61 H new ATOM 0 HG2 LYS A 15 -11.182 2.750 5.694 1.00 1.76 H new ATOM 0 HG3 LYS A 15 -11.313 1.397 4.588 1.00 1.76 H new ATOM 0 HD2 LYS A 15 -8.832 1.475 6.247 1.00 3.05 H new ATOM 0 HD3 LYS A 15 -10.322 1.215 7.132 1.00 3.05 H new ATOM 0 HE2 LYS A 15 -10.832 -0.771 5.755 1.00 3.63 H new ATOM 0 HE3 LYS A 15 -9.406 -0.489 4.776 1.00 3.63 H new ATOM 0 HZ1 LYS A 15 -8.256 -1.650 6.249 1.00 5.08 H new ATOM 0 HZ2 LYS A 15 -8.564 -0.466 7.427 1.00 5.08 H new ATOM 0 HZ3 LYS A 15 -9.607 -1.797 7.268 1.00 5.08 H new ATOM 247 N SER A 16 -8.632 3.780 6.888 1.00 0.57 N ATOM 248 CA SER A 16 -7.859 3.826 8.127 1.00 0.47 C ATOM 249 C SER A 16 -7.407 2.437 8.598 1.00 0.54 C ATOM 250 O SER A 16 -8.091 1.433 8.398 1.00 1.17 O ATOM 251 CB SER A 16 -8.650 4.557 9.220 1.00 0.86 C ATOM 252 OG SER A 16 -7.831 4.817 10.348 1.00 0.96 O ATOM 0 H SER A 16 -9.562 3.382 7.019 1.00 0.57 H new ATOM 0 HA SER A 16 -6.947 4.386 7.919 1.00 0.47 H new ATOM 0 HB2 SER A 16 -9.042 5.495 8.826 1.00 0.86 H new ATOM 0 HB3 SER A 16 -9.507 3.954 9.519 1.00 0.86 H new ATOM 0 HG SER A 16 -6.889 4.797 10.080 1.00 0.96 H new ATOM 258 N CYS A 17 -6.253 2.399 9.261 1.00 0.41 N ATOM 259 CA CYS A 17 -5.665 1.233 9.903 1.00 0.89 C ATOM 260 C CYS A 17 -5.044 1.647 11.229 1.00 0.81 C ATOM 261 O CYS A 17 -4.848 2.841 11.475 1.00 0.71 O ATOM 262 CB CYS A 17 -4.640 0.560 9.009 1.00 1.42 C ATOM 263 SG CYS A 17 -5.311 -0.942 8.251 1.00 2.62 S ATOM 0 H CYS A 17 -5.673 3.231 9.369 1.00 0.41 H new ATOM 0 HA CYS A 17 -6.453 0.503 10.087 1.00 0.89 H new ATOM 0 HB2 CYS A 17 -4.324 1.253 8.229 1.00 1.42 H new ATOM 0 HB3 CYS A 17 -3.754 0.311 9.592 1.00 1.42 H new ATOM 268 N GLU A 20 -4.729 0.658 12.068 1.00 1.10 N ATOM 269 CA GLU A 20 -3.937 0.865 13.265 1.00 1.26 C ATOM 270 C GLU A 20 -2.452 0.955 12.886 1.00 1.02 C ATOM 271 O GLU A 20 -1.799 1.933 13.252 1.00 1.22 O ATOM 272 CB GLU A 20 -4.313 -0.185 14.324 1.00 1.82 C ATOM 273 CG GLU A 20 -4.023 -1.654 13.967 1.00 2.12 C ATOM 274 CD GLU A 20 -2.620 -2.108 14.364 1.00 3.85 C ATOM 275 OE1 GLU A 20 -1.818 -1.235 14.756 1.00 5.46 O ATOM 276 OE2 GLU A 20 -2.389 -3.332 14.274 1.00 4.28 O ATOM 0 H GLU A 20 -5.021 -0.309 11.929 1.00 1.10 H new ATOM 0 HA GLU A 20 -4.157 1.820 13.743 1.00 1.26 H new ATOM 0 HB2 GLU A 20 -3.781 0.054 15.245 1.00 1.82 H new ATOM 0 HB3 GLU A 20 -5.378 -0.089 14.537 1.00 1.82 H new ATOM 0 HG2 GLU A 20 -4.757 -2.292 14.460 1.00 2.12 H new ATOM 0 HG3 GLU A 20 -4.151 -1.792 12.893 1.00 2.12 H new ATOM 283 N GLU A 21 -1.956 -0.002 12.082 1.00 0.83 N ATOM 284 CA GLU A 21 -0.554 -0.067 11.675 1.00 0.58 C ATOM 285 C GLU A 21 -0.084 1.286 11.153 1.00 0.44 C ATOM 286 O GLU A 21 -0.789 1.933 10.381 1.00 0.56 O ATOM 287 CB GLU A 21 -0.298 -1.102 10.566 1.00 0.61 C ATOM 288 CG GLU A 21 -1.076 -2.413 10.711 1.00 1.17 C ATOM 289 CD GLU A 21 -0.671 -3.484 9.708 1.00 1.83 C ATOM 290 OE1 GLU A 21 0.534 -3.816 9.669 1.00 2.65 O ATOM 291 OE2 GLU A 21 -1.572 -3.929 8.964 1.00 2.88 O ATOM 0 H GLU A 21 -2.527 -0.755 11.697 1.00 0.83 H new ATOM 0 HA GLU A 21 -0.003 -0.362 12.568 1.00 0.58 H new ATOM 0 HB2 GLU A 21 -0.549 -0.652 9.605 1.00 0.61 H new ATOM 0 HB3 GLU A 21 0.768 -1.330 10.542 1.00 0.61 H new ATOM 0 HG2 GLU A 21 -0.932 -2.800 11.720 1.00 1.17 H new ATOM 0 HG3 GLU A 21 -2.140 -2.207 10.598 1.00 1.17 H new ATOM 298 N ASN A 22 1.127 1.688 11.536 1.00 0.60 N ATOM 299 CA ASN A 22 1.685 2.968 11.117 1.00 0.68 C ATOM 300 C ASN A 22 2.270 2.895 9.705 1.00 0.45 C ATOM 301 O ASN A 22 2.610 3.922 9.119 1.00 0.57 O ATOM 302 CB ASN A 22 2.722 3.488 12.116 1.00 1.11 C ATOM 303 CG ASN A 22 3.162 4.912 11.756 1.00 2.41 C ATOM 304 OD1 ASN A 22 2.386 5.701 11.220 1.00 3.86 O ATOM 305 ND2 ASN A 22 4.418 5.252 12.029 1.00 2.51 N ATOM 0 H ASN A 22 1.741 1.141 12.139 1.00 0.60 H new ATOM 0 HA ASN A 22 0.861 3.681 11.096 1.00 0.68 H new ATOM 0 HB2 ASN A 22 2.302 3.476 13.122 1.00 1.11 H new ATOM 0 HB3 ASN A 22 3.588 2.827 12.125 1.00 1.11 H new ATOM 0 HD21 ASN A 22 4.757 6.185 11.793 1.00 2.51 H new ATOM 0 HD22 ASN A 22 5.043 4.580 12.474 1.00 2.51 H new ATOM 312 N SER A 23 2.417 1.702 9.132 1.00 0.35 N ATOM 313 CA SER A 23 2.877 1.531 7.769 1.00 0.37 C ATOM 314 C SER A 23 1.705 1.548 6.788 1.00 0.31 C ATOM 315 O SER A 23 0.558 1.266 7.137 1.00 0.33 O ATOM 316 CB SER A 23 3.656 0.219 7.676 1.00 0.54 C ATOM 317 OG SER A 23 3.153 -0.700 8.634 1.00 1.28 O ATOM 0 H SER A 23 2.217 0.824 9.611 1.00 0.35 H new ATOM 0 HA SER A 23 3.531 2.360 7.498 1.00 0.37 H new ATOM 0 HB2 SER A 23 3.566 -0.199 6.673 1.00 0.54 H new ATOM 0 HB3 SER A 23 4.716 0.400 7.852 1.00 0.54 H new ATOM 0 HG SER A 23 3.651 -1.542 8.573 1.00 1.28 H new ATOM 323 N CYS A 24 2.031 1.870 5.538 1.00 0.32 N ATOM 324 CA CYS A 24 1.240 1.489 4.378 1.00 0.40 C ATOM 325 C CYS A 24 2.147 0.680 3.468 1.00 0.69 C ATOM 326 O CYS A 24 3.372 0.801 3.580 1.00 0.88 O ATOM 327 CB CYS A 24 0.778 2.687 3.545 1.00 0.78 C ATOM 328 SG CYS A 24 -0.144 4.032 4.287 1.00 1.28 S ATOM 0 H CYS A 24 2.864 2.410 5.303 1.00 0.32 H new ATOM 0 HA CYS A 24 0.362 0.954 4.740 1.00 0.40 H new ATOM 0 HB2 CYS A 24 1.669 3.123 3.093 1.00 0.78 H new ATOM 0 HB3 CYS A 24 0.168 2.293 2.732 1.00 0.78 H new ATOM 333 N TYR A 25 1.543 -0.031 2.508 1.00 0.75 N ATOM 334 CA TYR A 25 2.230 -0.591 1.363 1.00 0.77 C ATOM 335 C TYR A 25 1.541 -0.228 0.055 1.00 0.70 C ATOM 336 O TYR A 25 0.357 0.126 0.010 1.00 0.65 O ATOM 337 CB TYR A 25 2.405 -2.105 1.477 1.00 0.78 C ATOM 338 CG TYR A 25 1.152 -2.904 1.180 1.00 0.69 C ATOM 339 CD1 TYR A 25 0.105 -2.936 2.116 1.00 2.00 C ATOM 340 CD2 TYR A 25 1.040 -3.628 -0.021 1.00 1.96 C ATOM 341 CE1 TYR A 25 -1.004 -3.768 1.902 1.00 2.04 C ATOM 342 CE2 TYR A 25 -0.083 -4.441 -0.247 1.00 1.96 C ATOM 343 CZ TYR A 25 -1.096 -4.527 0.723 1.00 0.82 C ATOM 344 OH TYR A 25 -2.153 -5.359 0.525 1.00 0.99 O ATOM 0 H TYR A 25 0.543 -0.231 2.516 1.00 0.75 H new ATOM 0 HA TYR A 25 3.224 -0.144 1.356 1.00 0.77 H new ATOM 0 HB2 TYR A 25 3.193 -2.420 0.793 1.00 0.78 H new ATOM 0 HB3 TYR A 25 2.744 -2.345 2.485 1.00 0.78 H new ATOM 0 HD1 TYR A 25 0.154 -2.319 3.001 1.00 2.00 H new ATOM 0 HD2 TYR A 25 1.817 -3.559 -0.768 1.00 1.96 H new ATOM 0 HE1 TYR A 25 -1.787 -3.825 2.643 1.00 2.04 H new ATOM 0 HE2 TYR A 25 -0.168 -5.000 -1.167 1.00 1.96 H new ATOM 0 HH TYR A 25 -2.059 -5.806 -0.342 1.00 0.99 H new ATOM 354 N LYS A 26 2.340 -0.332 -1.003 1.00 0.71 N ATOM 355 CA LYS A 26 2.017 -0.098 -2.387 1.00 0.64 C ATOM 356 C LYS A 26 2.485 -1.336 -3.139 1.00 0.55 C ATOM 357 O LYS A 26 3.606 -1.772 -2.893 1.00 0.69 O ATOM 358 CB LYS A 26 2.822 1.120 -2.847 1.00 0.98 C ATOM 359 CG LYS A 26 2.328 1.605 -4.206 1.00 1.22 C ATOM 360 CD LYS A 26 3.239 2.735 -4.693 1.00 1.93 C ATOM 361 CE LYS A 26 2.546 3.477 -5.836 1.00 1.32 C ATOM 362 NZ LYS A 26 3.195 4.768 -6.130 1.00 2.28 N ATOM 0 H LYS A 26 3.316 -0.608 -0.892 1.00 0.71 H new ATOM 0 HA LYS A 26 0.955 0.083 -2.554 1.00 0.64 H new ATOM 0 HB2 LYS A 26 2.731 1.921 -2.114 1.00 0.98 H new ATOM 0 HB3 LYS A 26 3.879 0.862 -2.909 1.00 0.98 H new ATOM 0 HG2 LYS A 26 2.331 0.784 -4.923 1.00 1.22 H new ATOM 0 HG3 LYS A 26 1.299 1.957 -4.129 1.00 1.22 H new ATOM 0 HD2 LYS A 26 3.456 3.422 -3.875 1.00 1.93 H new ATOM 0 HD3 LYS A 26 4.193 2.330 -5.031 1.00 1.93 H new ATOM 0 HE2 LYS A 26 2.555 2.854 -6.731 1.00 1.32 H new ATOM 0 HE3 LYS A 26 1.501 3.647 -5.577 1.00 1.32 H new ATOM 0 HZ1 LYS A 26 2.481 5.448 -6.460 1.00 2.28 H new ATOM 0 HZ2 LYS A 26 3.648 5.133 -5.268 1.00 2.28 H new ATOM 0 HZ3 LYS A 26 3.914 4.635 -6.869 1.00 2.28 H new ATOM 376 N LYS A 27 1.655 -1.884 -4.030 1.00 0.47 N ATOM 377 CA LYS A 27 1.942 -3.064 -4.832 1.00 0.44 C ATOM 378 C LYS A 27 1.479 -2.759 -6.263 1.00 0.38 C ATOM 379 O LYS A 27 0.306 -2.469 -6.476 1.00 0.62 O ATOM 380 CB LYS A 27 1.202 -4.253 -4.195 1.00 0.62 C ATOM 381 CG LYS A 27 1.257 -5.538 -5.037 1.00 1.46 C ATOM 382 CD LYS A 27 0.488 -6.642 -4.298 1.00 1.43 C ATOM 383 CE LYS A 27 0.287 -7.916 -5.125 1.00 2.69 C ATOM 384 NZ LYS A 27 -0.752 -7.741 -6.161 1.00 3.61 N ATOM 0 H LYS A 27 0.729 -1.498 -4.216 1.00 0.47 H new ATOM 0 HA LYS A 27 3.001 -3.320 -4.867 1.00 0.44 H new ATOM 0 HB2 LYS A 27 1.632 -4.454 -3.214 1.00 0.62 H new ATOM 0 HB3 LYS A 27 0.159 -3.978 -4.036 1.00 0.62 H new ATOM 0 HG2 LYS A 27 0.819 -5.365 -6.020 1.00 1.46 H new ATOM 0 HG3 LYS A 27 2.292 -5.841 -5.198 1.00 1.46 H new ATOM 0 HD2 LYS A 27 1.024 -6.895 -3.383 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -0.487 -6.256 -4.000 1.00 1.43 H new ATOM 0 HE2 LYS A 27 1.229 -8.194 -5.598 1.00 2.69 H new ATOM 0 HE3 LYS A 27 0.007 -8.737 -4.465 1.00 2.69 H new ATOM 0 HZ1 LYS A 27 -0.906 -8.644 -6.654 1.00 3.61 H new ATOM 0 HZ2 LYS A 27 -1.640 -7.434 -5.714 1.00 3.61 H new ATOM 0 HZ3 LYS A 27 -0.442 -7.022 -6.845 1.00 3.61 H new ATOM 398 N TYR A 28 2.378 -2.760 -7.251 1.00 0.49 N ATOM 399 CA TYR A 28 2.098 -2.188 -8.556 1.00 0.66 C ATOM 400 C TYR A 28 2.820 -2.955 -9.660 1.00 0.95 C ATOM 401 O TYR A 28 3.953 -3.398 -9.465 1.00 1.11 O ATOM 402 CB TYR A 28 2.506 -0.716 -8.550 1.00 0.86 C ATOM 403 CG TYR A 28 3.931 -0.408 -8.109 1.00 0.88 C ATOM 404 CD1 TYR A 28 4.278 -0.438 -6.746 1.00 1.88 C ATOM 405 CD2 TYR A 28 4.903 -0.051 -9.065 1.00 1.92 C ATOM 406 CE1 TYR A 28 5.589 -0.148 -6.341 1.00 1.84 C ATOM 407 CE2 TYR A 28 6.213 0.249 -8.656 1.00 2.04 C ATOM 408 CZ TYR A 28 6.566 0.169 -7.299 1.00 1.02 C ATOM 409 OH TYR A 28 7.851 0.398 -6.911 1.00 1.19 O ATOM 0 H TYR A 28 3.313 -3.157 -7.162 1.00 0.49 H new ATOM 0 HA TYR A 28 1.030 -2.265 -8.761 1.00 0.66 H new ATOM 0 HB2 TYR A 28 2.367 -0.319 -9.556 1.00 0.86 H new ATOM 0 HB3 TYR A 28 1.822 -0.175 -7.896 1.00 0.86 H new ATOM 0 HD1 TYR A 28 3.530 -0.686 -6.007 1.00 1.88 H new ATOM 0 HD2 TYR A 28 4.641 -0.008 -10.112 1.00 1.92 H new ATOM 0 HE1 TYR A 28 5.847 -0.168 -5.293 1.00 1.84 H new ATOM 0 HE2 TYR A 28 6.951 0.542 -9.388 1.00 2.04 H new ATOM 0 HH TYR A 28 8.399 0.603 -7.697 1.00 1.19 H new ATOM 419 N TRP A 29 2.152 -3.126 -10.806 1.00 1.05 N ATOM 420 CA TRP A 29 2.702 -3.842 -11.946 1.00 1.30 C ATOM 421 C TRP A 29 2.147 -3.277 -13.255 1.00 1.48 C ATOM 422 O TRP A 29 1.058 -2.707 -13.274 1.00 1.30 O ATOM 423 CB TRP A 29 2.449 -5.347 -11.791 1.00 1.34 C ATOM 424 CG TRP A 29 1.036 -5.846 -11.668 1.00 1.23 C ATOM 425 CD1 TRP A 29 0.394 -6.553 -12.627 1.00 1.29 C ATOM 426 CD2 TRP A 29 0.117 -5.811 -10.525 1.00 1.08 C ATOM 427 NE1 TRP A 29 -0.826 -6.987 -12.152 1.00 1.24 N ATOM 428 CE2 TRP A 29 -1.047 -6.570 -10.858 1.00 1.11 C ATOM 429 CE3 TRP A 29 0.143 -5.245 -9.230 1.00 1.00 C ATOM 430 CZ2 TRP A 29 -2.107 -6.763 -9.960 1.00 1.11 C ATOM 431 CZ3 TRP A 29 -0.963 -5.338 -8.366 1.00 0.97 C ATOM 432 CH2 TRP A 29 -2.075 -6.119 -8.713 1.00 1.02 C ATOM 0 H TRP A 29 1.210 -2.767 -10.962 1.00 1.05 H new ATOM 0 HA TRP A 29 3.782 -3.700 -11.981 1.00 1.30 H new ATOM 0 HB2 TRP A 29 2.899 -5.845 -12.650 1.00 1.34 H new ATOM 0 HB3 TRP A 29 2.993 -5.681 -10.908 1.00 1.34 H new ATOM 0 HD1 TRP A 29 0.780 -6.748 -13.617 1.00 1.29 H new ATOM 0 HE1 TRP A 29 -1.484 -7.548 -12.693 1.00 1.24 H new ATOM 0 HE3 TRP A 29 1.032 -4.730 -8.897 1.00 1.00 H new ATOM 0 HZ2 TRP A 29 -2.938 -7.400 -10.225 1.00 1.11 H new ATOM 0 HZ3 TRP A 29 -0.956 -4.804 -7.428 1.00 0.97 H new ATOM 0 HH2 TRP A 29 -2.901 -6.224 -8.025 1.00 1.02 H new ATOM 443 N ARG A 30 2.912 -3.409 -14.344 1.00 1.89 N ATOM 444 CA ARG A 30 2.477 -3.044 -15.686 1.00 2.03 C ATOM 445 C ARG A 30 1.922 -4.286 -16.380 1.00 2.10 C ATOM 446 O ARG A 30 2.297 -5.403 -16.029 1.00 2.29 O ATOM 447 CB ARG A 30 3.640 -2.428 -16.481 1.00 2.62 C ATOM 448 CG ARG A 30 3.198 -1.795 -17.811 1.00 2.94 C ATOM 449 CD ARG A 30 4.357 -1.247 -18.645 1.00 4.11 C ATOM 450 NE ARG A 30 5.355 -2.274 -18.981 1.00 3.80 N ATOM 451 CZ ARG A 30 5.295 -3.133 -20.014 1.00 4.63 C ATOM 452 NH1 ARG A 30 4.143 -3.393 -20.646 1.00 5.79 N ATOM 453 NH2 ARG A 30 6.418 -3.735 -20.423 1.00 5.20 N ATOM 0 H ARG A 30 3.862 -3.778 -14.312 1.00 1.89 H new ATOM 0 HA ARG A 30 1.691 -2.291 -15.629 1.00 2.03 H new ATOM 0 HB2 ARG A 30 4.128 -1.669 -15.869 1.00 2.62 H new ATOM 0 HB3 ARG A 30 4.383 -3.200 -16.683 1.00 2.62 H new ATOM 0 HG2 ARG A 30 2.660 -2.540 -18.397 1.00 2.94 H new ATOM 0 HG3 ARG A 30 2.497 -0.987 -17.603 1.00 2.94 H new ATOM 0 HD2 ARG A 30 3.964 -0.815 -19.565 1.00 4.11 H new ATOM 0 HD3 ARG A 30 4.843 -0.440 -18.096 1.00 4.11 H new ATOM 0 HE ARG A 30 6.171 -2.341 -18.372 1.00 3.80 H new ATOM 0 HH11 ARG A 30 3.282 -2.935 -20.346 1.00 5.79 H new ATOM 0 HH12 ARG A 30 4.126 -4.049 -21.427 1.00 5.79 H new ATOM 0 HH21 ARG A 30 7.302 -3.540 -19.953 1.00 5.20 H new ATOM 0 HH22 ARG A 30 6.390 -4.389 -21.205 1.00 5.20 H new ATOM 467 N ASP A 31 1.073 -4.075 -17.386 1.00 2.16 N ATOM 468 CA ASP A 31 0.607 -5.115 -18.295 1.00 2.59 C ATOM 469 C ASP A 31 0.708 -4.646 -19.757 1.00 2.98 C ATOM 470 O ASP A 31 1.555 -3.815 -20.097 1.00 3.98 O ATOM 471 CB ASP A 31 -0.768 -5.652 -17.851 1.00 2.60 C ATOM 472 CG ASP A 31 -1.957 -4.820 -18.305 1.00 3.47 C ATOM 473 OD1 ASP A 31 -2.340 -3.889 -17.569 1.00 4.11 O ATOM 474 OD2 ASP A 31 -2.453 -5.158 -19.404 1.00 4.39 O ATOM 0 H ASP A 31 0.683 -3.155 -17.594 1.00 2.16 H new ATOM 0 HA ASP A 31 1.264 -5.983 -18.245 1.00 2.59 H new ATOM 0 HB2 ASP A 31 -0.886 -6.666 -18.232 1.00 2.60 H new ATOM 0 HB3 ASP A 31 -0.783 -5.717 -16.763 1.00 2.60 H new ATOM 479 N HIS A 32 -0.106 -5.218 -20.643 1.00 2.79 N ATOM 480 CA HIS A 32 -0.154 -4.881 -22.061 1.00 3.25 C ATOM 481 C HIS A 32 -1.106 -3.719 -22.276 1.00 2.85 C ATOM 482 O HIS A 32 -2.302 -3.843 -22.024 1.00 3.28 O ATOM 483 CB HIS A 32 -0.577 -6.061 -22.936 1.00 4.12 C ATOM 484 CG HIS A 32 -1.544 -7.025 -22.291 1.00 3.81 C ATOM 485 ND1 HIS A 32 -2.571 -6.694 -21.420 1.00 3.66 N ATOM 486 CD2 HIS A 32 -1.438 -8.387 -22.328 1.00 4.95 C ATOM 487 CE1 HIS A 32 -3.064 -7.842 -20.922 1.00 4.48 C ATOM 488 NE2 HIS A 32 -2.400 -8.880 -21.467 1.00 5.15 N ATOM 0 H HIS A 32 -0.768 -5.949 -20.385 1.00 2.79 H new ATOM 0 HA HIS A 32 0.857 -4.606 -22.361 1.00 3.25 H new ATOM 0 HB2 HIS A 32 -1.030 -5.672 -23.848 1.00 4.12 H new ATOM 0 HB3 HIS A 32 0.316 -6.611 -23.233 1.00 4.12 H new ATOM 0 HD1 HIS A 32 -2.894 -5.752 -21.198 1.00 3.66 H new ATOM 0 HD2 HIS A 32 -0.739 -8.965 -22.915 1.00 4.95 H new ATOM 0 HE1 HIS A 32 -3.864 -7.919 -20.201 1.00 4.48 H new ATOM 497 N ARG A 33 -0.543 -2.622 -22.782 1.00 3.46 N ATOM 498 CA ARG A 33 -1.163 -1.304 -22.864 1.00 3.25 C ATOM 499 C ARG A 33 -2.026 -1.003 -21.630 1.00 2.39 C ATOM 500 O ARG A 33 -3.152 -0.526 -21.761 1.00 2.74 O ATOM 501 CB ARG A 33 -1.899 -1.101 -24.204 1.00 4.15 C ATOM 502 CG ARG A 33 -2.974 -2.156 -24.506 1.00 4.47 C ATOM 503 CD ARG A 33 -3.825 -1.788 -25.728 1.00 5.67 C ATOM 504 NE ARG A 33 -4.751 -0.677 -25.434 1.00 5.99 N ATOM 505 CZ ARG A 33 -4.659 0.594 -25.860 1.00 6.80 C ATOM 506 NH1 ARG A 33 -3.599 1.002 -26.566 1.00 7.41 N ATOM 507 NH2 ARG A 33 -5.639 1.461 -25.575 1.00 7.57 N ATOM 0 H ARG A 33 0.403 -2.631 -23.163 1.00 3.46 H new ATOM 0 HA ARG A 33 -0.368 -0.559 -22.852 1.00 3.25 H new ATOM 0 HB2 ARG A 33 -2.365 -0.116 -24.202 1.00 4.15 H new ATOM 0 HB3 ARG A 33 -1.166 -1.106 -25.011 1.00 4.15 H new ATOM 0 HG2 ARG A 33 -2.495 -3.120 -24.677 1.00 4.47 H new ATOM 0 HG3 ARG A 33 -3.621 -2.271 -23.637 1.00 4.47 H new ATOM 0 HD2 ARG A 33 -3.172 -1.509 -26.555 1.00 5.67 H new ATOM 0 HD3 ARG A 33 -4.394 -2.660 -26.051 1.00 5.67 H new ATOM 0 HE ARG A 33 -5.551 -0.899 -24.841 1.00 5.99 H new ATOM 0 HH11 ARG A 33 -2.850 0.346 -26.786 1.00 7.41 H new ATOM 0 HH12 ARG A 33 -3.540 1.969 -26.884 1.00 7.41 H new ATOM 0 HH21 ARG A 33 -6.450 1.155 -25.037 1.00 7.57 H new ATOM 0 HH22 ARG A 33 -5.574 2.427 -25.896 1.00 7.57 H new ATOM 521 N GLY A 34 -1.485 -1.264 -20.436 1.00 1.94 N ATOM 522 CA GLY A 34 -2.200 -1.095 -19.186 1.00 1.74 C ATOM 523 C GLY A 34 -1.235 -1.211 -18.008 1.00 1.38 C ATOM 524 O GLY A 34 -0.080 -1.613 -18.186 1.00 1.83 O ATOM 0 H GLY A 34 -0.529 -1.601 -20.319 1.00 1.94 H new ATOM 0 HA2 GLY A 34 -2.692 -0.122 -19.168 1.00 1.74 H new ATOM 0 HA3 GLY A 34 -2.982 -1.849 -19.101 1.00 1.74 H new ATOM 528 N THR A 35 -1.711 -0.810 -16.827 1.00 1.49 N ATOM 529 CA THR A 35 -0.962 -0.758 -15.585 1.00 1.32 C ATOM 530 C THR A 35 -1.953 -0.948 -14.439 1.00 1.03 C ATOM 531 O THR A 35 -3.040 -0.370 -14.477 1.00 1.37 O ATOM 532 CB THR A 35 -0.196 0.573 -15.512 1.00 2.04 C ATOM 533 OG1 THR A 35 1.012 0.485 -16.235 1.00 2.94 O ATOM 534 CG2 THR A 35 0.148 1.022 -14.092 1.00 1.60 C ATOM 0 H THR A 35 -2.676 -0.499 -16.713 1.00 1.49 H new ATOM 0 HA THR A 35 -0.215 -1.549 -15.520 1.00 1.32 H new ATOM 0 HB THR A 35 -0.874 1.311 -15.941 1.00 2.04 H new ATOM 0 HG1 THR A 35 1.488 1.340 -16.181 1.00 2.94 H new ATOM 0 HG21 THR A 35 0.687 1.969 -14.130 1.00 1.60 H new ATOM 0 HG22 THR A 35 -0.770 1.150 -13.519 1.00 1.60 H new ATOM 0 HG23 THR A 35 0.772 0.268 -13.613 1.00 1.60 H new ATOM 542 N ILE A 36 -1.588 -1.769 -13.448 1.00 0.81 N ATOM 543 CA ILE A 36 -2.451 -2.178 -12.352 1.00 0.57 C ATOM 544 C ILE A 36 -1.803 -1.750 -11.031 1.00 0.48 C ATOM 545 O ILE A 36 -0.632 -2.057 -10.783 1.00 0.61 O ATOM 546 CB ILE A 36 -2.727 -3.693 -12.431 1.00 0.77 C ATOM 547 CG1 ILE A 36 -3.436 -4.032 -13.759 1.00 1.23 C ATOM 548 CG2 ILE A 36 -3.607 -4.134 -11.251 1.00 0.96 C ATOM 549 CD1 ILE A 36 -3.521 -5.534 -14.043 1.00 2.19 C ATOM 0 H ILE A 36 -0.654 -2.175 -13.392 1.00 0.81 H new ATOM 0 HA ILE A 36 -3.423 -1.689 -12.418 1.00 0.57 H new ATOM 0 HB ILE A 36 -1.776 -4.223 -12.385 1.00 0.77 H new ATOM 0 HG12 ILE A 36 -4.444 -3.617 -13.739 1.00 1.23 H new ATOM 0 HG13 ILE A 36 -2.907 -3.545 -14.578 1.00 1.23 H new ATOM 0 HG21 ILE A 36 -3.795 -5.206 -11.318 1.00 0.96 H new ATOM 0 HG22 ILE A 36 -3.096 -3.913 -10.314 1.00 0.96 H new ATOM 0 HG23 ILE A 36 -4.555 -3.597 -11.283 1.00 0.96 H new ATOM 0 HD11 ILE A 36 -4.032 -5.696 -14.992 1.00 2.19 H new ATOM 0 HD12 ILE A 36 -2.516 -5.952 -14.096 1.00 2.19 H new ATOM 0 HD13 ILE A 36 -4.076 -6.025 -13.244 1.00 2.19 H new ATOM 561 N ILE A 37 -2.556 -1.012 -10.206 1.00 0.48 N ATOM 562 CA ILE A 37 -2.138 -0.503 -8.907 1.00 0.50 C ATOM 563 C ILE A 37 -2.969 -1.239 -7.858 1.00 0.55 C ATOM 564 O ILE A 37 -4.181 -1.346 -8.024 1.00 0.89 O ATOM 565 CB ILE A 37 -2.417 1.015 -8.835 1.00 0.82 C ATOM 566 CG1 ILE A 37 -1.362 1.876 -9.559 1.00 1.03 C ATOM 567 CG2 ILE A 37 -2.405 1.512 -7.383 1.00 1.24 C ATOM 568 CD1 ILE A 37 -1.134 1.559 -11.033 1.00 1.36 C ATOM 0 H ILE A 37 -3.512 -0.746 -10.441 1.00 0.48 H new ATOM 0 HA ILE A 37 -1.073 -0.662 -8.740 1.00 0.50 H new ATOM 0 HB ILE A 37 -3.390 1.127 -9.314 1.00 0.82 H new ATOM 0 HG12 ILE A 37 -1.656 2.922 -9.475 1.00 1.03 H new ATOM 0 HG13 ILE A 37 -0.413 1.769 -9.034 1.00 1.03 H new ATOM 0 HG21 ILE A 37 -2.604 2.583 -7.364 1.00 1.24 H new ATOM 0 HG22 ILE A 37 -3.174 0.990 -6.813 1.00 1.24 H new ATOM 0 HG23 ILE A 37 -1.429 1.316 -6.940 1.00 1.24 H new ATOM 0 HD11 ILE A 37 -0.372 2.227 -11.435 1.00 1.36 H new ATOM 0 HD12 ILE A 37 -0.802 0.526 -11.136 1.00 1.36 H new ATOM 0 HD13 ILE A 37 -2.065 1.697 -11.583 1.00 1.36 H new ATOM 580 N GLU A 38 -2.337 -1.670 -6.766 1.00 0.41 N ATOM 581 CA GLU A 38 -2.973 -2.145 -5.548 1.00 0.52 C ATOM 582 C GLU A 38 -2.252 -1.445 -4.388 1.00 0.46 C ATOM 583 O GLU A 38 -1.041 -1.231 -4.450 1.00 0.62 O ATOM 584 CB GLU A 38 -2.826 -3.664 -5.513 1.00 0.68 C ATOM 585 CG GLU A 38 -3.569 -4.360 -4.368 1.00 1.08 C ATOM 586 CD GLU A 38 -3.132 -5.817 -4.272 1.00 2.56 C ATOM 587 OE1 GLU A 38 -2.840 -6.401 -5.344 1.00 3.69 O ATOM 588 OE2 GLU A 38 -3.005 -6.327 -3.144 1.00 3.63 O ATOM 0 H GLU A 38 -1.319 -1.697 -6.709 1.00 0.41 H new ATOM 0 HA GLU A 38 -4.038 -1.920 -5.485 1.00 0.52 H new ATOM 0 HB2 GLU A 38 -3.184 -4.071 -6.459 1.00 0.68 H new ATOM 0 HB3 GLU A 38 -1.767 -3.910 -5.441 1.00 0.68 H new ATOM 0 HG2 GLU A 38 -3.366 -3.848 -3.427 1.00 1.08 H new ATOM 0 HG3 GLU A 38 -4.645 -4.305 -4.535 1.00 1.08 H new ATOM 595 N ARG A 39 -2.981 -0.989 -3.370 1.00 0.46 N ATOM 596 CA ARG A 39 -2.452 -0.197 -2.273 1.00 0.50 C ATOM 597 C ARG A 39 -3.152 -0.670 -1.009 1.00 0.54 C ATOM 598 O ARG A 39 -4.310 -1.076 -1.086 1.00 0.76 O ATOM 599 CB ARG A 39 -2.735 1.285 -2.561 1.00 0.74 C ATOM 600 CG ARG A 39 -1.691 1.803 -3.547 1.00 1.47 C ATOM 601 CD ARG A 39 -1.953 3.199 -4.109 1.00 1.58 C ATOM 602 NE ARG A 39 -1.041 3.399 -5.246 1.00 2.07 N ATOM 603 CZ ARG A 39 -1.104 4.339 -6.200 1.00 1.86 C ATOM 604 NH1 ARG A 39 -1.857 5.416 -5.996 1.00 2.47 N ATOM 605 NH2 ARG A 39 -0.431 4.191 -7.348 1.00 2.63 N ATOM 0 H ARG A 39 -3.982 -1.168 -3.288 1.00 0.46 H new ATOM 0 HA ARG A 39 -1.375 -0.313 -2.154 1.00 0.50 H new ATOM 0 HB2 ARG A 39 -3.736 1.405 -2.974 1.00 0.74 H new ATOM 0 HB3 ARG A 39 -2.701 1.862 -1.637 1.00 0.74 H new ATOM 0 HG2 ARG A 39 -0.720 1.806 -3.053 1.00 1.47 H new ATOM 0 HG3 ARG A 39 -1.623 1.102 -4.379 1.00 1.47 H new ATOM 0 HD2 ARG A 39 -2.991 3.294 -4.429 1.00 1.58 H new ATOM 0 HD3 ARG A 39 -1.784 3.957 -3.345 1.00 1.58 H new ATOM 0 HE ARG A 39 -0.265 2.741 -5.317 1.00 2.07 H new ATOM 0 HH11 ARG A 39 -2.376 5.518 -5.124 1.00 2.47 H new ATOM 0 HH12 ARG A 39 -1.916 6.140 -6.712 1.00 2.47 H new ATOM 0 HH21 ARG A 39 0.136 3.357 -7.503 1.00 2.63 H new ATOM 0 HH22 ARG A 39 -0.485 4.912 -8.068 1.00 2.63 H new ATOM 619 N GLY A 40 -2.472 -0.642 0.139 1.00 0.44 N ATOM 620 CA GLY A 40 -3.098 -1.044 1.384 1.00 0.44 C ATOM 621 C GLY A 40 -2.310 -0.575 2.599 1.00 0.40 C ATOM 622 O GLY A 40 -1.271 0.073 2.478 1.00 0.40 O ATOM 0 H GLY A 40 -1.499 -0.348 0.225 1.00 0.44 H new ATOM 0 HA2 GLY A 40 -4.108 -0.638 1.429 1.00 0.44 H new ATOM 0 HA3 GLY A 40 -3.190 -2.130 1.409 1.00 0.44 H new ATOM 626 N CYS A 41 -2.842 -0.895 3.776 1.00 0.50 N ATOM 627 CA CYS A 41 -2.296 -0.540 5.074 1.00 0.43 C ATOM 628 C CYS A 41 -1.309 -1.608 5.547 1.00 0.43 C ATOM 629 O CYS A 41 -1.315 -2.722 5.025 1.00 0.52 O ATOM 630 CB CYS A 41 -3.465 -0.383 6.053 1.00 0.46 C ATOM 631 SG CYS A 41 -3.704 -1.721 7.227 1.00 1.02 S ATOM 0 H CYS A 41 -3.705 -1.434 3.849 1.00 0.50 H new ATOM 0 HA CYS A 41 -1.745 0.399 5.013 1.00 0.43 H new ATOM 0 HB2 CYS A 41 -3.321 0.541 6.612 1.00 0.46 H new ATOM 0 HB3 CYS A 41 -4.382 -0.267 5.475 1.00 0.46 H new ATOM 636 N GLY A 42 -0.470 -1.276 6.530 1.00 0.40 N ATOM 637 CA GLY A 42 0.471 -2.230 7.097 1.00 0.53 C ATOM 638 C GLY A 42 1.709 -2.352 6.211 1.00 0.53 C ATOM 639 O GLY A 42 1.951 -1.493 5.363 1.00 0.52 O ATOM 0 H GLY A 42 -0.427 -0.347 6.949 1.00 0.40 H new ATOM 0 HA2 GLY A 42 0.763 -1.911 8.098 1.00 0.53 H new ATOM 0 HA3 GLY A 42 -0.007 -3.204 7.200 1.00 0.53 H new ATOM 643 N CYS A 43 2.483 -3.434 6.366 1.00 0.61 N ATOM 644 CA CYS A 43 3.548 -3.796 5.423 1.00 0.64 C ATOM 645 C CYS A 43 3.664 -5.320 5.260 1.00 0.69 C ATOM 646 O CYS A 43 4.606 -5.927 5.768 1.00 0.74 O ATOM 647 CB CYS A 43 4.889 -3.179 5.832 1.00 0.63 C ATOM 648 SG CYS A 43 6.217 -3.507 4.640 1.00 1.03 S ATOM 0 H CYS A 43 2.388 -4.082 7.148 1.00 0.61 H new ATOM 0 HA CYS A 43 3.276 -3.383 4.452 1.00 0.64 H new ATOM 0 HB2 CYS A 43 4.767 -2.102 5.944 1.00 0.63 H new ATOM 0 HB3 CYS A 43 5.180 -3.570 6.807 1.00 0.63 H new ATOM 653 N PRO A 44 2.712 -5.965 4.571 1.00 0.72 N ATOM 654 CA PRO A 44 2.798 -7.372 4.216 1.00 0.69 C ATOM 655 C PRO A 44 3.762 -7.572 3.037 1.00 0.67 C ATOM 656 O PRO A 44 4.093 -6.625 2.324 1.00 0.73 O ATOM 657 CB PRO A 44 1.368 -7.761 3.833 1.00 0.73 C ATOM 658 CG PRO A 44 0.823 -6.473 3.214 1.00 0.77 C ATOM 659 CD PRO A 44 1.478 -5.386 4.069 1.00 0.81 C ATOM 0 HA PRO A 44 3.183 -7.986 5.030 1.00 0.69 H new ATOM 0 HB2 PRO A 44 1.350 -8.590 3.125 1.00 0.73 H new ATOM 0 HB3 PRO A 44 0.786 -8.071 4.701 1.00 0.73 H new ATOM 0 HG2 PRO A 44 1.097 -6.381 2.163 1.00 0.77 H new ATOM 0 HG3 PRO A 44 -0.265 -6.428 3.265 1.00 0.77 H new ATOM 0 HD2 PRO A 44 1.678 -4.492 3.478 1.00 0.81 H new ATOM 0 HD3 PRO A 44 0.825 -5.087 4.889 1.00 0.81 H new ATOM 667 N LYS A 45 4.189 -8.820 2.814 1.00 0.69 N ATOM 668 CA LYS A 45 4.975 -9.204 1.647 1.00 0.68 C ATOM 669 C LYS A 45 4.048 -9.559 0.488 1.00 0.74 C ATOM 670 O LYS A 45 2.880 -9.893 0.680 1.00 0.89 O ATOM 671 CB LYS A 45 5.905 -10.368 2.011 1.00 0.74 C ATOM 672 CG LYS A 45 6.844 -10.853 0.896 1.00 0.78 C ATOM 673 CD LYS A 45 7.799 -11.915 1.455 1.00 1.68 C ATOM 674 CE LYS A 45 8.761 -12.406 0.363 1.00 2.60 C ATOM 675 NZ LYS A 45 9.673 -13.462 0.858 1.00 3.71 N ATOM 0 H LYS A 45 3.994 -9.595 3.447 1.00 0.69 H new ATOM 0 HA LYS A 45 5.596 -8.367 1.327 1.00 0.68 H new ATOM 0 HB2 LYS A 45 6.512 -10.069 2.865 1.00 0.74 H new ATOM 0 HB3 LYS A 45 5.292 -11.209 2.334 1.00 0.74 H new ATOM 0 HG2 LYS A 45 6.263 -11.269 0.073 1.00 0.78 H new ATOM 0 HG3 LYS A 45 7.412 -10.014 0.494 1.00 0.78 H new ATOM 0 HD2 LYS A 45 8.367 -11.499 2.287 1.00 1.68 H new ATOM 0 HD3 LYS A 45 7.227 -12.756 1.848 1.00 1.68 H new ATOM 0 HE2 LYS A 45 8.186 -12.790 -0.480 1.00 2.60 H new ATOM 0 HE3 LYS A 45 9.348 -11.565 -0.007 1.00 2.60 H new ATOM 0 HZ1 LYS A 45 10.304 -13.764 0.089 1.00 3.71 H new ATOM 0 HZ2 LYS A 45 10.241 -13.089 1.646 1.00 3.71 H new ATOM 0 HZ3 LYS A 45 9.115 -14.276 1.188 1.00 3.71 H new ATOM 689 N VAL A 46 4.607 -9.484 -0.718 1.00 0.74 N ATOM 690 CA VAL A 46 3.898 -9.672 -1.980 1.00 0.89 C ATOM 691 C VAL A 46 4.433 -10.896 -2.737 1.00 1.01 C ATOM 692 O VAL A 46 5.309 -11.608 -2.242 1.00 1.24 O ATOM 693 CB VAL A 46 3.979 -8.375 -2.807 1.00 0.87 C ATOM 694 CG1 VAL A 46 3.449 -7.180 -2.000 1.00 1.35 C ATOM 695 CG2 VAL A 46 5.409 -8.083 -3.278 1.00 0.61 C ATOM 0 H VAL A 46 5.599 -9.284 -0.847 1.00 0.74 H new ATOM 0 HA VAL A 46 2.846 -9.878 -1.784 1.00 0.89 H new ATOM 0 HB VAL A 46 3.355 -8.522 -3.688 1.00 0.87 H new ATOM 0 HG11 VAL A 46 3.516 -6.275 -2.604 1.00 1.35 H new ATOM 0 HG12 VAL A 46 2.409 -7.358 -1.727 1.00 1.35 H new ATOM 0 HG13 VAL A 46 4.046 -7.058 -1.096 1.00 1.35 H new ATOM 0 HG21 VAL A 46 5.420 -7.160 -3.857 1.00 0.61 H new ATOM 0 HG22 VAL A 46 6.063 -7.976 -2.412 1.00 0.61 H new ATOM 0 HG23 VAL A 46 5.762 -8.906 -3.900 1.00 0.61 H new ATOM 705 N LYS A 47 3.904 -11.130 -3.942 1.00 1.16 N ATOM 706 CA LYS A 47 4.320 -12.196 -4.846 1.00 1.34 C ATOM 707 C LYS A 47 5.323 -11.602 -5.854 1.00 1.14 C ATOM 708 O LYS A 47 5.369 -10.381 -5.996 1.00 0.93 O ATOM 709 CB LYS A 47 3.075 -12.761 -5.545 1.00 1.74 C ATOM 710 CG LYS A 47 1.954 -13.133 -4.560 1.00 2.72 C ATOM 711 CD LYS A 47 0.787 -13.766 -5.333 1.00 3.23 C ATOM 712 CE LYS A 47 -0.452 -14.032 -4.464 1.00 4.16 C ATOM 713 NZ LYS A 47 -0.194 -15.000 -3.375 1.00 4.56 N ATOM 0 H LYS A 47 3.149 -10.560 -4.324 1.00 1.16 H new ATOM 0 HA LYS A 47 4.806 -13.013 -4.312 1.00 1.34 H new ATOM 0 HB2 LYS A 47 2.698 -12.026 -6.256 1.00 1.74 H new ATOM 0 HB3 LYS A 47 3.356 -13.644 -6.119 1.00 1.74 H new ATOM 0 HG2 LYS A 47 2.329 -13.830 -3.811 1.00 2.72 H new ATOM 0 HG3 LYS A 47 1.613 -12.245 -4.027 1.00 2.72 H new ATOM 0 HD2 LYS A 47 0.509 -13.109 -6.157 1.00 3.23 H new ATOM 0 HD3 LYS A 47 1.121 -14.706 -5.773 1.00 3.23 H new ATOM 0 HE2 LYS A 47 -0.796 -13.092 -4.034 1.00 4.16 H new ATOM 0 HE3 LYS A 47 -1.258 -14.408 -5.094 1.00 4.16 H new ATOM 0 HZ1 LYS A 47 -1.064 -15.141 -2.822 1.00 4.56 H new ATOM 0 HZ2 LYS A 47 0.108 -15.908 -3.782 1.00 4.56 H new ATOM 0 HZ3 LYS A 47 0.555 -14.633 -2.754 1.00 4.56 H new ATOM 727 N PRO A 48 6.148 -12.419 -6.529 1.00 1.29 N ATOM 728 CA PRO A 48 7.224 -11.913 -7.366 1.00 1.15 C ATOM 729 C PRO A 48 6.682 -11.385 -8.696 1.00 1.01 C ATOM 730 O PRO A 48 5.511 -11.568 -9.023 1.00 1.16 O ATOM 731 CB PRO A 48 8.177 -13.098 -7.549 1.00 1.42 C ATOM 732 CG PRO A 48 7.239 -14.303 -7.498 1.00 1.70 C ATOM 733 CD PRO A 48 6.150 -13.874 -6.510 1.00 1.61 C ATOM 0 HA PRO A 48 7.739 -11.065 -6.915 1.00 1.15 H new ATOM 0 HB2 PRO A 48 8.712 -13.043 -8.497 1.00 1.42 H new ATOM 0 HB3 PRO A 48 8.928 -13.137 -6.760 1.00 1.42 H new ATOM 0 HG2 PRO A 48 6.823 -14.528 -8.480 1.00 1.70 H new ATOM 0 HG3 PRO A 48 7.757 -15.200 -7.158 1.00 1.70 H new ATOM 0 HD2 PRO A 48 5.178 -14.270 -6.803 1.00 1.61 H new ATOM 0 HD3 PRO A 48 6.359 -14.252 -5.509 1.00 1.61 H new ATOM 741 N GLY A 49 7.549 -10.717 -9.464 1.00 0.81 N ATOM 742 CA GLY A 49 7.201 -10.118 -10.744 1.00 0.66 C ATOM 743 C GLY A 49 6.167 -8.998 -10.604 1.00 0.59 C ATOM 744 O GLY A 49 5.453 -8.691 -11.555 1.00 0.97 O ATOM 0 H GLY A 49 8.526 -10.579 -9.204 1.00 0.81 H new ATOM 0 HA2 GLY A 49 8.101 -9.721 -11.213 1.00 0.66 H new ATOM 0 HA3 GLY A 49 6.810 -10.889 -11.408 1.00 0.66 H new ATOM 748 N VAL A 50 6.105 -8.372 -9.425 1.00 0.65 N ATOM 749 CA VAL A 50 5.234 -7.255 -9.105 1.00 0.82 C ATOM 750 C VAL A 50 6.063 -6.307 -8.237 1.00 0.80 C ATOM 751 O VAL A 50 6.774 -6.780 -7.349 1.00 0.89 O ATOM 752 CB VAL A 50 3.983 -7.772 -8.363 1.00 1.03 C ATOM 753 CG1 VAL A 50 3.136 -6.600 -7.859 1.00 1.26 C ATOM 754 CG2 VAL A 50 3.119 -8.666 -9.265 1.00 1.18 C ATOM 0 H VAL A 50 6.690 -8.649 -8.637 1.00 0.65 H new ATOM 0 HA VAL A 50 4.878 -6.735 -9.994 1.00 0.82 H new ATOM 0 HB VAL A 50 4.332 -8.365 -7.518 1.00 1.03 H new ATOM 0 HG11 VAL A 50 2.258 -6.983 -7.338 1.00 1.26 H new ATOM 0 HG12 VAL A 50 3.727 -5.992 -7.175 1.00 1.26 H new ATOM 0 HG13 VAL A 50 2.819 -5.990 -8.705 1.00 1.26 H new ATOM 0 HG21 VAL A 50 2.248 -9.011 -8.708 1.00 1.18 H new ATOM 0 HG22 VAL A 50 2.792 -8.097 -10.135 1.00 1.18 H new ATOM 0 HG23 VAL A 50 3.704 -9.526 -9.593 1.00 1.18 H new ATOM 764 N GLY A 51 6.020 -4.995 -8.494 1.00 0.77 N ATOM 765 CA GLY A 51 6.729 -4.031 -7.686 1.00 0.72 C ATOM 766 C GLY A 51 5.997 -3.794 -6.381 1.00 0.57 C ATOM 767 O GLY A 51 4.784 -3.983 -6.286 1.00 0.60 O ATOM 0 H GLY A 51 5.493 -4.586 -9.266 1.00 0.77 H new ATOM 0 HA2 GLY A 51 7.739 -4.389 -7.484 1.00 0.72 H new ATOM 0 HA3 GLY A 51 6.827 -3.092 -8.231 1.00 0.72 H new ATOM 771 N ILE A 52 6.756 -3.335 -5.393 1.00 0.49 N ATOM 772 CA ILE A 52 6.290 -3.104 -4.034 1.00 0.41 C ATOM 773 C ILE A 52 7.030 -1.921 -3.422 1.00 0.42 C ATOM 774 O ILE A 52 8.170 -1.637 -3.795 1.00 0.54 O ATOM 775 CB ILE A 52 6.407 -4.389 -3.185 1.00 0.45 C ATOM 776 CG1 ILE A 52 5.770 -4.287 -1.781 1.00 0.49 C ATOM 777 CG2 ILE A 52 7.835 -4.949 -3.117 1.00 0.56 C ATOM 778 CD1 ILE A 52 6.696 -3.912 -0.617 1.00 1.81 C ATOM 0 H ILE A 52 7.742 -3.107 -5.521 1.00 0.49 H new ATOM 0 HA ILE A 52 5.231 -2.847 -4.055 1.00 0.41 H new ATOM 0 HB ILE A 52 5.806 -5.114 -3.733 1.00 0.45 H new ATOM 0 HG12 ILE A 52 4.969 -3.550 -1.826 1.00 0.49 H new ATOM 0 HG13 ILE A 52 5.308 -5.246 -1.549 1.00 0.49 H new ATOM 0 HG21 ILE A 52 7.843 -5.851 -2.505 1.00 0.56 H new ATOM 0 HG22 ILE A 52 8.180 -5.190 -4.123 1.00 0.56 H new ATOM 0 HG23 ILE A 52 8.497 -4.204 -2.675 1.00 0.56 H new ATOM 0 HD11 ILE A 52 6.121 -3.876 0.308 1.00 1.81 H new ATOM 0 HD12 ILE A 52 7.485 -4.658 -0.525 1.00 1.81 H new ATOM 0 HD13 ILE A 52 7.141 -2.935 -0.806 1.00 1.81 H new ATOM 790 N HIS A 53 6.387 -1.211 -2.494 1.00 0.41 N ATOM 791 CA HIS A 53 7.043 -0.347 -1.534 1.00 0.55 C ATOM 792 C HIS A 53 6.220 -0.365 -0.249 1.00 0.65 C ATOM 793 O HIS A 53 5.031 -0.671 -0.302 1.00 0.88 O ATOM 794 CB HIS A 53 7.169 1.067 -2.111 1.00 0.72 C ATOM 795 CG HIS A 53 8.599 1.437 -2.414 1.00 1.51 C ATOM 796 ND1 HIS A 53 9.499 0.636 -3.092 1.00 3.29 N ATOM 797 CD2 HIS A 53 9.266 2.549 -1.976 1.00 2.17 C ATOM 798 CE1 HIS A 53 10.695 1.252 -3.072 1.00 4.03 C ATOM 799 NE2 HIS A 53 10.575 2.417 -2.403 1.00 3.21 N ATOM 0 H HIS A 53 5.372 -1.227 -2.394 1.00 0.41 H new ATOM 0 HA HIS A 53 8.052 -0.696 -1.315 1.00 0.55 H new ATOM 0 HB2 HIS A 53 6.577 1.139 -3.023 1.00 0.72 H new ATOM 0 HB3 HIS A 53 6.753 1.784 -1.403 1.00 0.72 H new ATOM 0 HD1 HIS A 53 9.293 -0.262 -3.530 1.00 3.29 H new ATOM 0 HD2 HIS A 53 8.851 3.369 -1.408 1.00 2.17 H new ATOM 0 HE1 HIS A 53 11.603 0.875 -3.519 1.00 4.03 H new ATOM 808 N CYS A 54 6.847 -0.021 0.879 1.00 0.59 N ATOM 809 CA CYS A 54 6.180 0.257 2.143 1.00 0.61 C ATOM 810 C CYS A 54 6.684 1.608 2.627 1.00 0.55 C ATOM 811 O CYS A 54 7.776 2.020 2.231 1.00 0.65 O ATOM 812 CB CYS A 54 6.456 -0.821 3.196 1.00 0.73 C ATOM 813 SG CYS A 54 5.700 -2.441 2.926 1.00 1.38 S ATOM 0 H CYS A 54 7.861 0.073 0.934 1.00 0.59 H new ATOM 0 HA CYS A 54 5.101 0.264 1.990 1.00 0.61 H new ATOM 0 HB2 CYS A 54 7.535 -0.958 3.267 1.00 0.73 H new ATOM 0 HB3 CYS A 54 6.118 -0.446 4.162 1.00 0.73 H new ATOM 818 N CYS A 55 5.895 2.310 3.443 1.00 0.46 N ATOM 819 CA CYS A 55 6.210 3.653 3.897 1.00 0.43 C ATOM 820 C CYS A 55 5.359 4.022 5.107 1.00 0.31 C ATOM 821 O CYS A 55 4.335 3.390 5.370 1.00 0.32 O ATOM 822 CB CYS A 55 6.018 4.655 2.759 1.00 0.56 C ATOM 823 SG CYS A 55 4.407 4.610 1.936 1.00 0.61 S ATOM 0 H CYS A 55 5.012 1.952 3.807 1.00 0.46 H new ATOM 0 HA CYS A 55 7.256 3.685 4.203 1.00 0.43 H new ATOM 0 HB2 CYS A 55 6.176 5.659 3.153 1.00 0.56 H new ATOM 0 HB3 CYS A 55 6.792 4.481 2.012 1.00 0.56 H new ATOM 828 N GLN A 56 5.820 5.031 5.852 1.00 0.41 N ATOM 829 CA GLN A 56 5.379 5.325 7.214 1.00 0.48 C ATOM 830 C GLN A 56 4.868 6.764 7.372 1.00 0.58 C ATOM 831 O GLN A 56 5.286 7.481 8.278 1.00 0.93 O ATOM 832 CB GLN A 56 6.506 4.983 8.205 1.00 0.62 C ATOM 833 CG GLN A 56 7.833 5.702 7.916 1.00 1.90 C ATOM 834 CD GLN A 56 8.885 5.355 8.964 1.00 2.61 C ATOM 835 OE1 GLN A 56 9.486 4.286 8.913 1.00 3.10 O ATOM 836 NE2 GLN A 56 9.128 6.247 9.920 1.00 3.94 N ATOM 0 H GLN A 56 6.529 5.682 5.513 1.00 0.41 H new ATOM 0 HA GLN A 56 4.519 4.695 7.441 1.00 0.48 H new ATOM 0 HB2 GLN A 56 6.179 5.238 9.213 1.00 0.62 H new ATOM 0 HB3 GLN A 56 6.677 3.907 8.188 1.00 0.62 H new ATOM 0 HG2 GLN A 56 8.194 5.421 6.927 1.00 1.90 H new ATOM 0 HG3 GLN A 56 7.671 6.780 7.902 1.00 1.90 H new ATOM 0 HE21 GLN A 56 8.614 7.128 9.938 1.00 3.94 H new ATOM 0 HE22 GLN A 56 9.829 6.050 10.635 1.00 3.94 H new ATOM 845 N SER A 57 3.950 7.189 6.504 1.00 0.52 N ATOM 846 CA SER A 57 3.271 8.479 6.627 1.00 0.60 C ATOM 847 C SER A 57 1.863 8.397 6.024 1.00 0.74 C ATOM 848 O SER A 57 1.602 7.568 5.147 1.00 0.78 O ATOM 849 CB SER A 57 4.119 9.603 6.009 1.00 0.60 C ATOM 850 OG SER A 57 4.983 9.115 4.999 1.00 1.44 O ATOM 0 H SER A 57 3.655 6.646 5.692 1.00 0.52 H new ATOM 0 HA SER A 57 3.154 8.724 7.683 1.00 0.60 H new ATOM 0 HB2 SER A 57 3.462 10.365 5.589 1.00 0.60 H new ATOM 0 HB3 SER A 57 4.708 10.085 6.789 1.00 0.60 H new ATOM 0 HG SER A 57 5.505 9.857 4.628 1.00 1.44 H new ATOM 856 N ASP A 58 0.927 9.199 6.543 1.00 0.83 N ATOM 857 CA ASP A 58 -0.475 9.137 6.151 1.00 0.84 C ATOM 858 C ASP A 58 -0.635 9.288 4.638 1.00 0.88 C ATOM 859 O ASP A 58 -0.102 10.225 4.050 1.00 1.06 O ATOM 860 CB ASP A 58 -1.325 10.130 6.943 1.00 0.99 C ATOM 861 CG ASP A 58 -1.504 9.618 8.367 1.00 1.40 C ATOM 862 OD1 ASP A 58 -0.543 9.780 9.147 1.00 2.40 O ATOM 863 OD2 ASP A 58 -2.547 8.973 8.611 1.00 2.84 O ATOM 0 H ASP A 58 1.126 9.909 7.248 1.00 0.83 H new ATOM 0 HA ASP A 58 -0.852 8.146 6.404 1.00 0.84 H new ATOM 0 HB2 ASP A 58 -0.845 11.109 6.954 1.00 0.99 H new ATOM 0 HB3 ASP A 58 -2.296 10.257 6.465 1.00 0.99 H new ATOM 868 N LYS A 59 -1.354 8.350 4.009 1.00 0.82 N ATOM 869 CA LYS A 59 -1.553 8.288 2.557 1.00 1.03 C ATOM 870 C LYS A 59 -0.248 8.144 1.745 1.00 1.05 C ATOM 871 O LYS A 59 -0.268 8.331 0.530 1.00 1.46 O ATOM 872 CB LYS A 59 -2.392 9.484 2.057 1.00 1.39 C ATOM 873 CG LYS A 59 -3.908 9.292 2.193 1.00 2.12 C ATOM 874 CD LYS A 59 -4.451 9.516 3.608 1.00 2.26 C ATOM 875 CE LYS A 59 -4.156 10.904 4.196 1.00 1.91 C ATOM 876 NZ LYS A 59 -4.557 12.003 3.292 1.00 2.48 N ATOM 0 H LYS A 59 -1.825 7.595 4.508 1.00 0.82 H new ATOM 0 HA LYS A 59 -2.110 7.368 2.379 1.00 1.03 H new ATOM 0 HB2 LYS A 59 -2.099 10.375 2.612 1.00 1.39 H new ATOM 0 HB3 LYS A 59 -2.153 9.668 1.009 1.00 1.39 H new ATOM 0 HG2 LYS A 59 -4.411 9.978 1.511 1.00 2.12 H new ATOM 0 HG3 LYS A 59 -4.164 8.281 1.875 1.00 2.12 H new ATOM 0 HD2 LYS A 59 -5.530 9.363 3.597 1.00 2.26 H new ATOM 0 HD3 LYS A 59 -4.028 8.759 4.269 1.00 2.26 H new ATOM 0 HE2 LYS A 59 -4.680 11.011 5.146 1.00 1.91 H new ATOM 0 HE3 LYS A 59 -3.090 10.985 4.409 1.00 1.91 H new ATOM 0 HZ1 LYS A 59 -4.367 12.917 3.751 1.00 2.48 H new ATOM 0 HZ2 LYS A 59 -4.014 11.940 2.407 1.00 2.48 H new ATOM 0 HZ3 LYS A 59 -5.572 11.926 3.081 1.00 2.48 H new ATOM 890 N CYS A 60 0.881 7.771 2.359 1.00 0.74 N ATOM 891 CA CYS A 60 2.157 7.729 1.644 1.00 0.74 C ATOM 892 C CYS A 60 2.153 6.790 0.429 1.00 0.84 C ATOM 893 O CYS A 60 2.857 7.043 -0.543 1.00 0.97 O ATOM 894 CB CYS A 60 3.290 7.355 2.601 1.00 0.62 C ATOM 895 SG CYS A 60 3.198 5.666 3.241 1.00 0.48 S ATOM 0 H CYS A 60 0.935 7.497 3.340 1.00 0.74 H new ATOM 0 HA CYS A 60 2.319 8.733 1.252 1.00 0.74 H new ATOM 0 HB2 CYS A 60 4.242 7.484 2.086 1.00 0.62 H new ATOM 0 HB3 CYS A 60 3.285 8.050 3.441 1.00 0.62 H new ATOM 900 N ASN A 61 1.369 5.710 0.456 1.00 0.85 N ATOM 901 CA ASN A 61 1.443 4.624 -0.522 1.00 1.01 C ATOM 902 C ASN A 61 0.881 4.930 -1.920 1.00 1.46 C ATOM 903 O ASN A 61 0.598 3.994 -2.665 1.00 2.08 O ATOM 904 CB ASN A 61 0.799 3.354 0.052 1.00 0.80 C ATOM 905 CG ASN A 61 -0.693 3.466 0.392 1.00 0.72 C ATOM 906 OD1 ASN A 61 -1.254 4.550 0.549 1.00 0.91 O ATOM 907 ND2 ASN A 61 -1.346 2.321 0.555 1.00 0.61 N ATOM 0 H ASN A 61 0.654 5.564 1.169 1.00 0.85 H new ATOM 0 HA ASN A 61 2.510 4.479 -0.692 1.00 1.01 H new ATOM 0 HB2 ASN A 61 0.930 2.545 -0.666 1.00 0.80 H new ATOM 0 HB3 ASN A 61 1.339 3.070 0.955 1.00 0.80 H new ATOM 0 HD21 ASN A 61 -2.332 2.329 0.815 1.00 0.61 H new ATOM 0 HD22 ASN A 61 -0.861 1.434 0.420 1.00 0.61 H new ATOM 914 N TYR A 62 0.723 6.197 -2.307 1.00 1.28 N ATOM 915 CA TYR A 62 0.279 6.571 -3.646 1.00 1.76 C ATOM 916 C TYR A 62 1.435 6.591 -4.652 1.00 2.23 C ATOM 917 O TYR A 62 1.159 6.226 -5.796 1.00 2.41 O ATOM 918 CB TYR A 62 -0.548 7.863 -3.543 1.00 1.45 C ATOM 919 CG TYR A 62 -0.622 8.894 -4.667 1.00 1.88 C ATOM 920 CD1 TYR A 62 -0.767 8.552 -6.028 1.00 3.06 C ATOM 921 CD2 TYR A 62 -0.829 10.236 -4.286 1.00 2.10 C ATOM 922 CE1 TYR A 62 -1.125 9.515 -6.981 1.00 3.56 C ATOM 923 CE2 TYR A 62 -1.243 11.192 -5.231 1.00 2.65 C ATOM 924 CZ TYR A 62 -1.384 10.834 -6.580 1.00 3.07 C ATOM 925 OH TYR A 62 -1.837 11.757 -7.475 1.00 3.68 O ATOM 0 H TYR A 62 0.901 6.994 -1.696 1.00 1.28 H new ATOM 0 HA TYR A 62 -0.383 5.812 -4.063 1.00 1.76 H new ATOM 0 HB2 TYR A 62 -1.574 7.558 -3.335 1.00 1.45 H new ATOM 0 HB3 TYR A 62 -0.187 8.392 -2.661 1.00 1.45 H new ATOM 0 HD1 TYR A 62 -0.599 7.532 -6.340 1.00 3.06 H new ATOM 0 HD2 TYR A 62 -0.668 10.532 -3.260 1.00 2.10 H new ATOM 0 HE1 TYR A 62 -1.201 9.242 -8.023 1.00 3.56 H new ATOM 0 HE2 TYR A 62 -1.453 12.204 -4.917 1.00 2.65 H new ATOM 0 HH TYR A 62 -1.963 12.617 -7.022 1.00 3.68 H new TER 935 TYR A 62