USER MOD reduce.3.24.130724 H: found=0, std=0, add=590, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 585 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 Set 1.1: A 40 HIS : no HD1:sc= -2.66 K(o=-2.1,f=-5.9!) USER MOD Set 1.2: A 94 LYS NZ :NH3+ -175:sc= 0.525 (180deg=0.513) USER MOD Set 2.1: A 56 TYR OH : rot -175:sc= 1.77 USER MOD Set 2.2: A 67 SER OG : rot -36:sc= 1.55 USER MOD Set 2.3: A 71 THR OG1 : rot 133:sc= 1.87 USER MOD Set 3.1: A 51 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 55 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Set 4.1: A 23 TYR OH : rot -179:sc= -2.07 USER MOD Set 4.2: A 45 TYR OH : rot 155:sc= 0.565 USER MOD Set 4.3: A 73 HIS : no HE2:sc= -3.68 K(o=-5.2,f=-5.8!) USER MOD Single : A 24 LYS NZ :NH3+ -143:sc= 0.426 (180deg=-0.212) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.509 USER MOD Single : A 26 LYS NZ :NH3+ -136:sc= -0.0437 (180deg=-0.758) USER MOD Single : A 27 SER OG : rot 91:sc= 0.0387 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 163:sc= 1.17 (180deg=0.916) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 39 SER OG : rot 180:sc= 0.00505 USER MOD Single : A 42 GLN : amide:sc= 0.144 K(o=0.14,f=-1.7!) USER MOD Single : A 46 LYS NZ :NH3+ -159:sc= -0.0153 (180deg=-0.187) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0628) USER MOD Single : A 59 LYS NZ :NH3+ 145:sc= 0.0736 (180deg=-0.712) USER MOD Single : A 74 LYS NZ :NH3+ -158:sc= -0.552 (180deg=-1.05) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 HIS : no HD1:sc= -1.06 K(o=-1.1,f=-0.26) USER MOD Single : A 84 TYR OH : rot 180:sc= -1.33 USER MOD Single : A 86 LYS NZ :NH3+ -169:sc= -0.949 (180deg=-1.42) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HIS : no HD1:sc= -1.73 K(o=-1.7,f=-1.1) USER MOD Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 22 1.392 -5.915 4.403 1.00 0.68 N ATOM 2 CA PRO A 22 2.759 -6.439 4.418 1.00 0.81 C ATOM 3 C PRO A 22 3.684 -5.608 5.303 1.00 0.62 C ATOM 4 O PRO A 22 4.729 -6.084 5.744 1.00 0.76 O ATOM 5 CB PRO A 22 3.207 -6.348 2.954 1.00 0.95 C ATOM 6 CG PRO A 22 1.959 -6.131 2.174 1.00 0.89 C ATOM 7 CD PRO A 22 1.027 -5.396 3.086 1.00 0.64 C ATOM 0 HA PRO A 22 2.796 -7.450 4.823 1.00 0.81 H new ATOM 0 HB2 PRO A 22 3.910 -5.528 2.808 1.00 0.95 H new ATOM 0 HB3 PRO A 22 3.713 -7.261 2.640 1.00 0.95 H new ATOM 0 HG2 PRO A 22 2.158 -5.553 1.271 1.00 0.89 H new ATOM 0 HG3 PRO A 22 1.527 -7.080 1.856 1.00 0.89 H new ATOM 0 HD2 PRO A 22 1.166 -4.317 3.023 1.00 0.64 H new ATOM 0 HD3 PRO A 22 -0.017 -5.597 2.846 1.00 0.64 H new ATOM 15 N TYR A 23 3.291 -4.363 5.553 1.00 0.49 N ATOM 16 CA TYR A 23 4.080 -3.459 6.384 1.00 0.51 C ATOM 17 C TYR A 23 3.315 -3.084 7.643 1.00 0.77 C ATOM 18 O TYR A 23 2.100 -2.884 7.602 1.00 1.47 O ATOM 19 CB TYR A 23 4.446 -2.211 5.588 1.00 0.50 C ATOM 20 CG TYR A 23 5.106 -2.535 4.273 1.00 0.32 C ATOM 21 CD1 TYR A 23 5.989 -3.602 4.168 1.00 0.40 C ATOM 22 CD2 TYR A 23 4.842 -1.785 3.137 1.00 0.42 C ATOM 23 CE1 TYR A 23 6.590 -3.913 2.966 1.00 0.38 C ATOM 24 CE2 TYR A 23 5.437 -2.091 1.930 1.00 0.49 C ATOM 25 CZ TYR A 23 6.312 -3.156 1.848 1.00 0.32 C ATOM 26 OH TYR A 23 6.907 -3.463 0.646 1.00 0.58 O ATOM 0 H TYR A 23 2.429 -3.956 5.191 1.00 0.49 H new ATOM 0 HA TYR A 23 4.996 -3.967 6.684 1.00 0.51 H new ATOM 0 HB2 TYR A 23 3.545 -1.625 5.404 1.00 0.50 H new ATOM 0 HB3 TYR A 23 5.115 -1.589 6.182 1.00 0.50 H new ATOM 0 HD1 TYR A 23 6.209 -4.198 5.042 1.00 0.40 H new ATOM 0 HD2 TYR A 23 4.161 -0.949 3.198 1.00 0.42 H new ATOM 0 HE1 TYR A 23 7.275 -4.745 2.901 1.00 0.38 H new ATOM 0 HE2 TYR A 23 5.219 -1.500 1.053 1.00 0.49 H new ATOM 0 HH TYR A 23 6.615 -2.823 -0.036 1.00 0.58 H new ATOM 36 N LYS A 24 4.015 -3.015 8.771 1.00 0.58 N ATOM 37 CA LYS A 24 3.370 -2.694 10.038 1.00 0.74 C ATOM 38 C LYS A 24 3.885 -1.391 10.642 1.00 0.46 C ATOM 39 O LYS A 24 3.097 -0.576 11.125 1.00 0.48 O ATOM 40 CB LYS A 24 3.574 -3.842 11.027 1.00 1.13 C ATOM 41 CG LYS A 24 2.280 -4.370 11.636 1.00 1.69 C ATOM 42 CD LYS A 24 1.210 -4.609 10.580 1.00 2.10 C ATOM 43 CE LYS A 24 0.043 -3.644 10.737 1.00 2.94 C ATOM 44 NZ LYS A 24 -0.322 -2.993 9.447 1.00 3.49 N ATOM 0 H LYS A 24 5.020 -3.176 8.833 1.00 0.58 H new ATOM 0 HA LYS A 24 2.308 -2.558 9.836 1.00 0.74 H new ATOM 0 HB2 LYS A 24 4.085 -4.660 10.519 1.00 1.13 H new ATOM 0 HB3 LYS A 24 4.231 -3.505 11.829 1.00 1.13 H new ATOM 0 HG2 LYS A 24 2.482 -5.301 12.165 1.00 1.69 H new ATOM 0 HG3 LYS A 24 1.909 -3.658 12.373 1.00 1.69 H new ATOM 0 HD2 LYS A 24 1.646 -4.496 9.587 1.00 2.10 H new ATOM 0 HD3 LYS A 24 0.848 -5.634 10.654 1.00 2.10 H new ATOM 0 HE2 LYS A 24 -0.821 -4.181 11.129 1.00 2.94 H new ATOM 0 HE3 LYS A 24 0.302 -2.879 11.469 1.00 2.94 H new ATOM 0 HZ1 LYS A 24 -0.599 -2.006 9.622 1.00 3.49 H new ATOM 0 HZ2 LYS A 24 0.495 -3.014 8.804 1.00 3.49 H new ATOM 0 HZ3 LYS A 24 -1.117 -3.504 9.013 1.00 3.49 H new ATOM 58 N THR A 25 5.197 -1.186 10.619 1.00 0.51 N ATOM 59 CA THR A 25 5.782 0.030 11.171 1.00 0.54 C ATOM 60 C THR A 25 6.646 0.731 10.126 1.00 0.71 C ATOM 61 O THR A 25 6.410 1.887 9.779 1.00 1.50 O ATOM 62 CB THR A 25 6.610 -0.301 12.416 1.00 0.71 C ATOM 63 OG1 THR A 25 7.861 -0.866 12.056 1.00 0.98 O ATOM 64 CG2 THR A 25 5.914 -1.271 13.352 1.00 0.57 C ATOM 0 H THR A 25 5.872 -1.842 10.226 1.00 0.51 H new ATOM 0 HA THR A 25 4.976 0.705 11.457 1.00 0.54 H new ATOM 0 HB THR A 25 6.746 0.648 12.935 1.00 0.71 H new ATOM 0 HG1 THR A 25 8.374 -1.068 12.866 1.00 0.98 H new ATOM 0 HG21 THR A 25 6.552 -1.465 14.214 1.00 0.57 H new ATOM 0 HG22 THR A 25 4.971 -0.839 13.688 1.00 0.57 H new ATOM 0 HG23 THR A 25 5.719 -2.206 12.827 1.00 0.57 H new ATOM 72 N LYS A 26 7.648 0.012 9.626 1.00 0.34 N ATOM 73 CA LYS A 26 8.557 0.539 8.613 1.00 0.34 C ATOM 74 C LYS A 26 9.645 -0.481 8.297 1.00 0.39 C ATOM 75 O LYS A 26 9.924 -0.767 7.134 1.00 0.42 O ATOM 76 CB LYS A 26 9.186 1.854 9.075 1.00 0.42 C ATOM 77 CG LYS A 26 8.851 3.032 8.180 1.00 0.66 C ATOM 78 CD LYS A 26 9.208 4.348 8.846 1.00 0.83 C ATOM 79 CE LYS A 26 8.178 4.729 9.895 1.00 0.99 C ATOM 80 NZ LYS A 26 8.655 4.434 11.275 1.00 1.34 N ATOM 0 H LYS A 26 7.852 -0.946 9.910 1.00 0.34 H new ATOM 0 HA LYS A 26 7.981 0.734 7.708 1.00 0.34 H new ATOM 0 HB2 LYS A 26 8.851 2.071 10.089 1.00 0.42 H new ATOM 0 HB3 LYS A 26 10.269 1.735 9.116 1.00 0.42 H new ATOM 0 HG2 LYS A 26 9.391 2.941 7.237 1.00 0.66 H new ATOM 0 HG3 LYS A 26 7.788 3.019 7.941 1.00 0.66 H new ATOM 0 HD2 LYS A 26 10.191 4.269 9.310 1.00 0.83 H new ATOM 0 HD3 LYS A 26 9.273 5.134 8.093 1.00 0.83 H new ATOM 0 HE2 LYS A 26 7.949 5.791 9.810 1.00 0.99 H new ATOM 0 HE3 LYS A 26 7.251 4.187 9.708 1.00 0.99 H new ATOM 0 HZ1 LYS A 26 7.889 3.988 11.819 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 9.469 3.788 11.230 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 8.941 5.319 11.740 1.00 1.34 H new ATOM 94 N SER A 27 10.253 -1.035 9.341 1.00 0.45 N ATOM 95 CA SER A 27 11.302 -2.032 9.166 1.00 0.54 C ATOM 96 C SER A 27 10.792 -3.213 8.342 1.00 0.50 C ATOM 97 O SER A 27 11.575 -3.956 7.755 1.00 0.52 O ATOM 98 CB SER A 27 11.804 -2.523 10.527 1.00 0.66 C ATOM 99 OG SER A 27 11.863 -1.459 11.463 1.00 1.66 O ATOM 0 H SER A 27 10.038 -0.812 10.313 1.00 0.45 H new ATOM 0 HA SER A 27 12.129 -1.565 8.631 1.00 0.54 H new ATOM 0 HB2 SER A 27 11.143 -3.305 10.901 1.00 0.66 H new ATOM 0 HB3 SER A 27 12.793 -2.968 10.415 1.00 0.66 H new ATOM 0 HG SER A 27 11.012 -1.400 11.946 1.00 1.66 H new ATOM 105 N ASP A 28 9.471 -3.378 8.301 1.00 0.49 N ATOM 106 CA ASP A 28 8.854 -4.462 7.546 1.00 0.49 C ATOM 107 C ASP A 28 8.965 -4.225 6.042 1.00 0.48 C ATOM 108 O ASP A 28 8.641 -5.106 5.244 1.00 0.66 O ATOM 109 CB ASP A 28 7.384 -4.610 7.941 1.00 0.50 C ATOM 110 CG ASP A 28 7.212 -5.346 9.255 1.00 1.20 C ATOM 111 OD1 ASP A 28 7.849 -4.940 10.251 1.00 1.87 O ATOM 112 OD2 ASP A 28 6.441 -6.329 9.289 1.00 1.58 O ATOM 0 H ASP A 28 8.808 -2.772 8.784 1.00 0.49 H new ATOM 0 HA ASP A 28 9.388 -5.382 7.786 1.00 0.49 H new ATOM 0 HB2 ASP A 28 6.930 -3.622 8.018 1.00 0.50 H new ATOM 0 HB3 ASP A 28 6.851 -5.145 7.155 1.00 0.50 H new ATOM 117 N LEU A 29 9.421 -3.036 5.655 1.00 0.42 N ATOM 118 CA LEU A 29 9.568 -2.700 4.248 1.00 0.42 C ATOM 119 C LEU A 29 10.592 -3.607 3.575 1.00 0.51 C ATOM 120 O LEU A 29 11.350 -4.305 4.248 1.00 0.59 O ATOM 121 CB LEU A 29 9.978 -1.237 4.092 1.00 0.40 C ATOM 122 CG LEU A 29 8.900 -0.225 4.481 1.00 0.30 C ATOM 123 CD1 LEU A 29 9.414 1.190 4.322 1.00 0.24 C ATOM 124 CD2 LEU A 29 7.645 -0.429 3.649 1.00 0.34 C ATOM 0 H LEU A 29 9.694 -2.293 6.298 1.00 0.42 H new ATOM 0 HA LEU A 29 8.605 -2.851 3.761 1.00 0.42 H new ATOM 0 HB2 LEU A 29 10.864 -1.055 4.701 1.00 0.40 H new ATOM 0 HB3 LEU A 29 10.263 -1.063 3.054 1.00 0.40 H new ATOM 0 HG LEU A 29 8.647 -0.385 5.529 1.00 0.30 H new ATOM 0 HD11 LEU A 29 8.632 1.895 4.604 1.00 0.24 H new ATOM 0 HD12 LEU A 29 10.283 1.336 4.964 1.00 0.24 H new ATOM 0 HD13 LEU A 29 9.698 1.359 3.283 1.00 0.24 H new ATOM 0 HD21 LEU A 29 6.891 0.302 3.942 1.00 0.34 H new ATOM 0 HD22 LEU A 29 7.883 -0.300 2.593 1.00 0.34 H new ATOM 0 HD23 LEU A 29 7.259 -1.435 3.814 1.00 0.34 H new ATOM 136 N PRO A 30 10.620 -3.617 2.235 1.00 0.50 N ATOM 137 CA PRO A 30 11.544 -4.450 1.466 1.00 0.55 C ATOM 138 C PRO A 30 12.998 -4.032 1.643 1.00 0.57 C ATOM 139 O PRO A 30 13.326 -2.848 1.605 1.00 0.98 O ATOM 140 CB PRO A 30 11.093 -4.240 0.011 1.00 0.53 C ATOM 141 CG PRO A 30 9.734 -3.651 0.107 1.00 0.58 C ATOM 142 CD PRO A 30 9.745 -2.831 1.357 1.00 0.48 C ATOM 0 HA PRO A 30 11.513 -5.491 1.789 1.00 0.55 H new ATOM 0 HB2 PRO A 30 11.774 -3.575 -0.520 1.00 0.53 H new ATOM 0 HB3 PRO A 30 11.076 -5.183 -0.536 1.00 0.53 H new ATOM 0 HG2 PRO A 30 9.510 -3.036 -0.765 1.00 0.58 H new ATOM 0 HG3 PRO A 30 8.971 -4.428 0.153 1.00 0.58 H new ATOM 0 HD2 PRO A 30 10.137 -1.829 1.183 1.00 0.48 H new ATOM 0 HD3 PRO A 30 8.746 -2.714 1.776 1.00 0.48 H new ATOM 150 N GLU A 31 13.865 -5.017 1.841 1.00 0.57 N ATOM 151 CA GLU A 31 15.290 -4.761 2.029 1.00 0.53 C ATOM 152 C GLU A 31 15.812 -3.783 0.975 1.00 0.32 C ATOM 153 O GLU A 31 16.414 -2.764 1.309 1.00 0.55 O ATOM 154 CB GLU A 31 16.073 -6.075 1.976 1.00 0.67 C ATOM 155 CG GLU A 31 15.856 -6.861 0.692 1.00 1.21 C ATOM 156 CD GLU A 31 16.116 -8.346 0.861 1.00 2.01 C ATOM 157 OE1 GLU A 31 16.025 -8.840 2.004 1.00 2.85 O ATOM 158 OE2 GLU A 31 16.408 -9.016 -0.152 1.00 2.34 O ATOM 0 H GLU A 31 13.607 -6.003 1.876 1.00 0.57 H new ATOM 0 HA GLU A 31 15.432 -4.307 3.010 1.00 0.53 H new ATOM 0 HB2 GLU A 31 17.136 -5.860 2.085 1.00 0.67 H new ATOM 0 HB3 GLU A 31 15.784 -6.695 2.825 1.00 0.67 H new ATOM 0 HG2 GLU A 31 14.832 -6.713 0.349 1.00 1.21 H new ATOM 0 HG3 GLU A 31 16.512 -6.468 -0.085 1.00 1.21 H new ATOM 165 N SER A 32 15.553 -4.082 -0.297 1.00 0.22 N ATOM 166 CA SER A 32 15.983 -3.207 -1.387 1.00 0.47 C ATOM 167 C SER A 32 15.385 -1.811 -1.234 1.00 0.72 C ATOM 168 O SER A 32 15.837 -0.860 -1.872 1.00 1.38 O ATOM 169 CB SER A 32 15.577 -3.793 -2.736 1.00 0.58 C ATOM 170 OG SER A 32 14.217 -4.194 -2.732 1.00 1.23 O ATOM 0 H SER A 32 15.051 -4.918 -0.597 1.00 0.22 H new ATOM 0 HA SER A 32 17.069 -3.130 -1.343 1.00 0.47 H new ATOM 0 HB2 SER A 32 15.739 -3.053 -3.520 1.00 0.58 H new ATOM 0 HB3 SER A 32 16.211 -4.649 -2.969 1.00 0.58 H new ATOM 0 HG SER A 32 13.983 -4.564 -3.609 1.00 1.23 H new ATOM 176 N VAL A 33 14.377 -1.693 -0.378 1.00 0.25 N ATOM 177 CA VAL A 33 13.726 -0.416 -0.124 1.00 0.32 C ATOM 178 C VAL A 33 14.384 0.270 1.070 1.00 0.34 C ATOM 179 O VAL A 33 14.825 1.415 0.985 1.00 0.45 O ATOM 180 CB VAL A 33 12.213 -0.605 0.138 1.00 0.36 C ATOM 181 CG1 VAL A 33 11.547 0.707 0.515 1.00 0.38 C ATOM 182 CG2 VAL A 33 11.540 -1.208 -1.085 1.00 0.48 C ATOM 0 H VAL A 33 13.991 -2.473 0.155 1.00 0.25 H new ATOM 0 HA VAL A 33 13.839 0.210 -1.009 1.00 0.32 H new ATOM 0 HB VAL A 33 12.101 -1.289 0.979 1.00 0.36 H new ATOM 0 HG11 VAL A 33 10.485 0.538 0.692 1.00 0.38 H new ATOM 0 HG12 VAL A 33 12.008 1.102 1.421 1.00 0.38 H new ATOM 0 HG13 VAL A 33 11.670 1.424 -0.297 1.00 0.38 H new ATOM 0 HG21 VAL A 33 10.476 -1.336 -0.888 1.00 0.48 H new ATOM 0 HG22 VAL A 33 11.674 -0.544 -1.939 1.00 0.48 H new ATOM 0 HG23 VAL A 33 11.987 -2.177 -1.306 1.00 0.48 H new ATOM 192 N LYS A 34 14.442 -0.447 2.185 1.00 0.34 N ATOM 193 CA LYS A 34 15.043 0.071 3.410 1.00 0.41 C ATOM 194 C LYS A 34 16.547 0.314 3.235 1.00 0.40 C ATOM 195 O LYS A 34 17.112 1.219 3.850 1.00 0.42 O ATOM 196 CB LYS A 34 14.833 -0.930 4.542 1.00 0.42 C ATOM 197 CG LYS A 34 13.374 -1.166 4.893 1.00 0.44 C ATOM 198 CD LYS A 34 13.233 -2.155 6.039 1.00 0.59 C ATOM 199 CE LYS A 34 13.928 -3.475 5.732 1.00 0.66 C ATOM 200 NZ LYS A 34 13.945 -4.387 6.909 1.00 1.25 N ATOM 0 H LYS A 34 14.078 -1.396 2.267 1.00 0.34 H new ATOM 0 HA LYS A 34 14.563 1.021 3.646 1.00 0.41 H new ATOM 0 HB2 LYS A 34 15.287 -1.880 4.262 1.00 0.42 H new ATOM 0 HB3 LYS A 34 15.357 -0.575 5.429 1.00 0.42 H new ATOM 0 HG2 LYS A 34 12.906 -0.220 5.167 1.00 0.44 H new ATOM 0 HG3 LYS A 34 12.844 -1.542 4.018 1.00 0.44 H new ATOM 0 HD2 LYS A 34 13.656 -1.723 6.946 1.00 0.59 H new ATOM 0 HD3 LYS A 34 12.176 -2.337 6.235 1.00 0.59 H new ATOM 0 HE2 LYS A 34 13.422 -3.966 4.901 1.00 0.66 H new ATOM 0 HE3 LYS A 34 14.951 -3.279 5.411 1.00 0.66 H new ATOM 0 HZ1 LYS A 34 14.156 -5.356 6.595 1.00 1.25 H new ATOM 0 HZ2 LYS A 34 14.675 -4.074 7.580 1.00 1.25 H new ATOM 0 HZ3 LYS A 34 13.016 -4.369 7.375 1.00 1.25 H new ATOM 214 N HIS A 35 17.191 -0.511 2.404 1.00 0.40 N ATOM 215 CA HIS A 35 18.635 -0.400 2.159 1.00 0.41 C ATOM 216 C HIS A 35 18.949 0.669 1.117 1.00 0.40 C ATOM 217 O HIS A 35 19.976 0.613 0.442 1.00 0.41 O ATOM 218 CB HIS A 35 19.205 -1.745 1.714 1.00 0.44 C ATOM 219 CG HIS A 35 20.270 -2.276 2.623 1.00 0.61 C ATOM 220 ND1 HIS A 35 21.380 -1.548 2.991 1.00 1.14 N ATOM 221 CD2 HIS A 35 20.388 -3.475 3.241 1.00 1.10 C ATOM 222 CE1 HIS A 35 22.136 -2.275 3.796 1.00 1.14 C ATOM 223 NE2 HIS A 35 21.555 -3.447 3.963 1.00 1.04 N ATOM 0 H HIS A 35 16.736 -1.264 1.888 1.00 0.40 H new ATOM 0 HA HIS A 35 19.104 -0.103 3.097 1.00 0.41 H new ATOM 0 HB2 HIS A 35 18.395 -2.472 1.654 1.00 0.44 H new ATOM 0 HB3 HIS A 35 19.615 -1.642 0.709 1.00 0.44 H new ATOM 0 HD2 HIS A 35 19.693 -4.300 3.178 1.00 1.10 H new ATOM 0 HE1 HIS A 35 23.069 -1.963 4.241 1.00 1.14 H new ATOM 0 HE2 HIS A 35 21.915 -4.210 4.536 1.00 1.04 H new ATOM 231 N VAL A 36 18.054 1.632 0.992 1.00 0.40 N ATOM 232 CA VAL A 36 18.207 2.716 0.037 1.00 0.42 C ATOM 233 C VAL A 36 17.445 3.941 0.521 1.00 0.41 C ATOM 234 O VAL A 36 17.853 5.077 0.277 1.00 0.54 O ATOM 235 CB VAL A 36 17.685 2.299 -1.346 1.00 0.45 C ATOM 236 CG1 VAL A 36 18.612 1.273 -1.981 1.00 0.62 C ATOM 237 CG2 VAL A 36 16.280 1.738 -1.224 1.00 0.49 C ATOM 0 H VAL A 36 17.201 1.685 1.549 1.00 0.40 H new ATOM 0 HA VAL A 36 19.267 2.954 -0.047 1.00 0.42 H new ATOM 0 HB VAL A 36 17.658 3.179 -1.988 1.00 0.45 H new ATOM 0 HG11 VAL A 36 18.225 0.990 -2.960 1.00 0.62 H new ATOM 0 HG12 VAL A 36 19.607 1.703 -2.094 1.00 0.62 H new ATOM 0 HG13 VAL A 36 18.668 0.390 -1.344 1.00 0.62 H new ATOM 0 HG21 VAL A 36 15.918 1.445 -2.210 1.00 0.49 H new ATOM 0 HG22 VAL A 36 16.292 0.867 -0.568 1.00 0.49 H new ATOM 0 HG23 VAL A 36 15.620 2.498 -0.806 1.00 0.49 H new ATOM 247 N LEU A 37 16.341 3.701 1.227 1.00 0.29 N ATOM 248 CA LEU A 37 15.537 4.780 1.761 1.00 0.27 C ATOM 249 C LEU A 37 16.164 5.327 3.032 1.00 0.33 C ATOM 250 O LEU A 37 16.552 4.584 3.936 1.00 0.43 O ATOM 251 CB LEU A 37 14.099 4.317 2.006 1.00 0.27 C ATOM 252 CG LEU A 37 13.081 4.774 0.953 1.00 0.24 C ATOM 253 CD1 LEU A 37 13.767 5.145 -0.354 1.00 0.25 C ATOM 254 CD2 LEU A 37 12.030 3.707 0.722 1.00 0.31 C ATOM 0 H LEU A 37 15.990 2.767 1.438 1.00 0.29 H new ATOM 0 HA LEU A 37 15.504 5.585 1.026 1.00 0.27 H new ATOM 0 HB2 LEU A 37 14.087 3.228 2.052 1.00 0.27 H new ATOM 0 HB3 LEU A 37 13.778 4.681 2.982 1.00 0.27 H new ATOM 0 HG LEU A 37 12.586 5.667 1.335 1.00 0.24 H new ATOM 0 HD11 LEU A 37 13.019 5.465 -1.080 1.00 0.25 H new ATOM 0 HD12 LEU A 37 14.472 5.958 -0.177 1.00 0.25 H new ATOM 0 HD13 LEU A 37 14.302 4.279 -0.743 1.00 0.25 H new ATOM 0 HD21 LEU A 37 11.319 4.053 -0.028 1.00 0.31 H new ATOM 0 HD22 LEU A 37 12.510 2.793 0.373 1.00 0.31 H new ATOM 0 HD23 LEU A 37 11.504 3.507 1.655 1.00 0.31 H new ATOM 266 N PRO A 38 16.294 6.649 3.078 1.00 0.33 N ATOM 267 CA PRO A 38 16.906 7.377 4.199 1.00 0.43 C ATOM 268 C PRO A 38 16.266 7.071 5.555 1.00 0.48 C ATOM 269 O PRO A 38 16.844 6.345 6.364 1.00 1.04 O ATOM 270 CB PRO A 38 16.709 8.841 3.788 1.00 0.44 C ATOM 271 CG PRO A 38 16.650 8.784 2.302 1.00 0.40 C ATOM 272 CD PRO A 38 15.872 7.554 2.001 1.00 0.29 C ATOM 0 HA PRO A 38 17.948 7.096 4.355 1.00 0.43 H new ATOM 0 HB2 PRO A 38 15.793 9.256 4.210 1.00 0.44 H new ATOM 0 HB3 PRO A 38 17.531 9.468 4.133 1.00 0.44 H new ATOM 0 HG2 PRO A 38 16.165 9.669 1.891 1.00 0.40 H new ATOM 0 HG3 PRO A 38 17.649 8.737 1.868 1.00 0.40 H new ATOM 0 HD2 PRO A 38 14.798 7.737 2.020 1.00 0.29 H new ATOM 0 HD3 PRO A 38 16.109 7.153 1.016 1.00 0.29 H new ATOM 280 N SER A 39 15.086 7.627 5.809 1.00 0.48 N ATOM 281 CA SER A 39 14.401 7.399 7.080 1.00 0.47 C ATOM 282 C SER A 39 12.898 7.612 6.939 1.00 0.40 C ATOM 283 O SER A 39 12.122 6.658 6.980 1.00 0.47 O ATOM 284 CB SER A 39 14.965 8.325 8.160 1.00 0.55 C ATOM 285 OG SER A 39 14.656 9.681 7.885 1.00 1.37 O ATOM 0 H SER A 39 14.586 8.234 5.159 1.00 0.48 H new ATOM 0 HA SER A 39 14.572 6.364 7.375 1.00 0.47 H new ATOM 0 HB2 SER A 39 14.557 8.046 9.131 1.00 0.55 H new ATOM 0 HB3 SER A 39 16.046 8.201 8.221 1.00 0.55 H new ATOM 0 HG SER A 39 15.026 10.251 8.591 1.00 1.37 H new ATOM 291 N HIS A 40 12.494 8.867 6.774 1.00 0.30 N ATOM 292 CA HIS A 40 11.082 9.197 6.626 1.00 0.27 C ATOM 293 C HIS A 40 10.527 8.681 5.302 1.00 0.21 C ATOM 294 O HIS A 40 9.315 8.674 5.094 1.00 0.23 O ATOM 295 CB HIS A 40 10.865 10.703 6.731 1.00 0.29 C ATOM 296 CG HIS A 40 9.421 11.084 6.802 1.00 0.33 C ATOM 297 ND1 HIS A 40 8.409 10.174 7.020 1.00 1.01 N ATOM 298 CD2 HIS A 40 8.820 12.287 6.677 1.00 0.87 C ATOM 299 CE1 HIS A 40 7.246 10.802 7.027 1.00 0.79 C ATOM 300 NE2 HIS A 40 7.468 12.086 6.821 1.00 0.57 N ATOM 0 H HIS A 40 13.122 9.670 6.739 1.00 0.30 H new ATOM 0 HA HIS A 40 10.544 8.706 7.437 1.00 0.27 H new ATOM 0 HB2 HIS A 40 11.377 11.077 7.618 1.00 0.29 H new ATOM 0 HB3 HIS A 40 11.321 11.191 5.870 1.00 0.29 H new ATOM 0 HD2 HIS A 40 9.311 13.232 6.497 1.00 0.87 H new ATOM 0 HE1 HIS A 40 6.280 10.343 7.176 1.00 0.79 H new ATOM 0 HE2 HIS A 40 6.753 12.812 6.776 1.00 0.57 H new ATOM 308 N ALA A 41 11.411 8.237 4.410 1.00 0.17 N ATOM 309 CA ALA A 41 10.985 7.711 3.119 1.00 0.15 C ATOM 310 C ALA A 41 10.274 6.379 3.297 1.00 0.16 C ATOM 311 O ALA A 41 9.408 6.015 2.506 1.00 0.32 O ATOM 312 CB ALA A 41 12.177 7.540 2.194 1.00 0.22 C ATOM 0 H ALA A 41 12.420 8.232 4.558 1.00 0.17 H new ATOM 0 HA ALA A 41 10.293 8.424 2.672 1.00 0.15 H new ATOM 0 HB1 ALA A 41 11.840 7.146 1.235 1.00 0.22 H new ATOM 0 HB2 ALA A 41 12.660 8.505 2.041 1.00 0.22 H new ATOM 0 HB3 ALA A 41 12.888 6.846 2.641 1.00 0.22 H new ATOM 318 N GLN A 42 10.639 5.662 4.355 1.00 0.10 N ATOM 319 CA GLN A 42 10.030 4.378 4.655 1.00 0.10 C ATOM 320 C GLN A 42 8.620 4.593 5.179 1.00 0.13 C ATOM 321 O GLN A 42 7.693 3.872 4.811 1.00 0.16 O ATOM 322 CB GLN A 42 10.898 3.622 5.657 1.00 0.13 C ATOM 323 CG GLN A 42 12.342 3.524 5.202 1.00 0.14 C ATOM 324 CD GLN A 42 13.334 3.906 6.280 1.00 0.16 C ATOM 325 OE1 GLN A 42 12.996 3.969 7.464 1.00 0.19 O ATOM 326 NE2 GLN A 42 14.571 4.165 5.873 1.00 0.23 N ATOM 0 H GLN A 42 11.357 5.953 5.019 1.00 0.10 H new ATOM 0 HA GLN A 42 9.962 3.774 3.750 1.00 0.10 H new ATOM 0 HB2 GLN A 42 10.856 4.124 6.623 1.00 0.13 H new ATOM 0 HB3 GLN A 42 10.495 2.620 5.801 1.00 0.13 H new ATOM 0 HG2 GLN A 42 12.545 2.504 4.875 1.00 0.14 H new ATOM 0 HG3 GLN A 42 12.488 4.171 4.337 1.00 0.14 H new ATOM 0 HE21 GLN A 42 14.806 4.100 4.883 1.00 0.23 H new ATOM 0 HE22 GLN A 42 15.286 4.429 6.551 1.00 0.23 H new ATOM 335 N ASP A 43 8.453 5.626 6.000 1.00 0.16 N ATOM 336 CA ASP A 43 7.139 5.975 6.521 1.00 0.22 C ATOM 337 C ASP A 43 6.265 6.385 5.344 1.00 0.20 C ATOM 338 O ASP A 43 5.087 6.037 5.260 1.00 0.23 O ATOM 339 CB ASP A 43 7.251 7.121 7.529 1.00 0.27 C ATOM 340 CG ASP A 43 5.983 7.305 8.336 1.00 0.32 C ATOM 341 OD1 ASP A 43 5.500 6.313 8.922 1.00 0.61 O ATOM 342 OD2 ASP A 43 5.473 8.445 8.383 1.00 0.59 O ATOM 0 H ASP A 43 9.209 6.233 6.317 1.00 0.16 H new ATOM 0 HA ASP A 43 6.699 5.122 7.038 1.00 0.22 H new ATOM 0 HB2 ASP A 43 8.084 6.927 8.205 1.00 0.27 H new ATOM 0 HB3 ASP A 43 7.479 8.046 7.000 1.00 0.27 H new ATOM 347 N ILE A 44 6.896 7.095 4.414 1.00 0.18 N ATOM 348 CA ILE A 44 6.246 7.537 3.193 1.00 0.16 C ATOM 349 C ILE A 44 5.917 6.321 2.348 1.00 0.14 C ATOM 350 O ILE A 44 4.778 6.117 1.928 1.00 0.16 O ATOM 351 CB ILE A 44 7.172 8.478 2.394 1.00 0.16 C ATOM 352 CG1 ILE A 44 7.337 9.794 3.145 1.00 0.22 C ATOM 353 CG2 ILE A 44 6.625 8.730 0.991 1.00 0.17 C ATOM 354 CD1 ILE A 44 8.232 10.786 2.438 1.00 0.26 C ATOM 0 H ILE A 44 7.873 7.378 4.489 1.00 0.18 H new ATOM 0 HA ILE A 44 5.336 8.080 3.449 1.00 0.16 H new ATOM 0 HB ILE A 44 8.145 7.999 2.289 1.00 0.16 H new ATOM 0 HG12 ILE A 44 6.355 10.244 3.293 1.00 0.22 H new ATOM 0 HG13 ILE A 44 7.746 9.589 4.134 1.00 0.22 H new ATOM 0 HG21 ILE A 44 7.299 9.396 0.452 1.00 0.17 H new ATOM 0 HG22 ILE A 44 6.546 7.784 0.456 1.00 0.17 H new ATOM 0 HG23 ILE A 44 5.639 9.190 1.062 1.00 0.17 H new ATOM 0 HD11 ILE A 44 8.303 11.698 3.030 1.00 0.26 H new ATOM 0 HD12 ILE A 44 9.226 10.356 2.314 1.00 0.26 H new ATOM 0 HD13 ILE A 44 7.813 11.020 1.459 1.00 0.26 H new ATOM 366 N TYR A 45 6.941 5.512 2.121 1.00 0.17 N ATOM 367 CA TYR A 45 6.811 4.289 1.346 1.00 0.15 C ATOM 368 C TYR A 45 5.680 3.423 1.890 1.00 0.14 C ATOM 369 O TYR A 45 4.723 3.111 1.186 1.00 0.19 O ATOM 370 CB TYR A 45 8.115 3.502 1.378 1.00 0.16 C ATOM 371 CG TYR A 45 8.099 2.277 0.493 1.00 0.18 C ATOM 372 CD1 TYR A 45 7.313 1.176 0.806 1.00 0.22 C ATOM 373 CD2 TYR A 45 8.866 2.226 -0.659 1.00 0.23 C ATOM 374 CE1 TYR A 45 7.292 0.061 -0.010 1.00 0.27 C ATOM 375 CE2 TYR A 45 8.851 1.116 -1.478 1.00 0.27 C ATOM 376 CZ TYR A 45 8.062 0.035 -1.149 1.00 0.27 C ATOM 377 OH TYR A 45 8.041 -1.074 -1.965 1.00 0.34 O ATOM 0 H TYR A 45 7.884 5.685 2.469 1.00 0.17 H new ATOM 0 HA TYR A 45 6.581 4.564 0.317 1.00 0.15 H new ATOM 0 HB2 TYR A 45 8.932 4.154 1.068 1.00 0.16 H new ATOM 0 HB3 TYR A 45 8.322 3.197 2.404 1.00 0.16 H new ATOM 0 HD1 TYR A 45 6.709 1.191 1.701 1.00 0.22 H new ATOM 0 HD2 TYR A 45 9.487 3.070 -0.921 1.00 0.23 H new ATOM 0 HE1 TYR A 45 6.673 -0.787 0.246 1.00 0.27 H new ATOM 0 HE2 TYR A 45 9.455 1.094 -2.373 1.00 0.27 H new ATOM 0 HH TYR A 45 8.288 -0.814 -2.877 1.00 0.34 H new ATOM 387 N LYS A 46 5.810 3.036 3.153 1.00 0.15 N ATOM 388 CA LYS A 46 4.821 2.195 3.814 1.00 0.18 C ATOM 389 C LYS A 46 3.420 2.811 3.774 1.00 0.17 C ATOM 390 O LYS A 46 2.464 2.164 3.351 1.00 0.21 O ATOM 391 CB LYS A 46 5.244 1.956 5.263 1.00 0.20 C ATOM 392 CG LYS A 46 4.234 1.174 6.080 1.00 0.23 C ATOM 393 CD LYS A 46 4.772 0.849 7.464 1.00 0.27 C ATOM 394 CE LYS A 46 3.761 1.177 8.545 1.00 0.35 C ATOM 395 NZ LYS A 46 3.503 2.640 8.648 1.00 1.20 N ATOM 0 H LYS A 46 6.599 3.295 3.745 1.00 0.15 H new ATOM 0 HA LYS A 46 4.774 1.248 3.276 1.00 0.18 H new ATOM 0 HB2 LYS A 46 6.194 1.421 5.270 1.00 0.20 H new ATOM 0 HB3 LYS A 46 5.417 2.919 5.744 1.00 0.20 H new ATOM 0 HG2 LYS A 46 3.314 1.751 6.172 1.00 0.23 H new ATOM 0 HG3 LYS A 46 3.981 0.250 5.560 1.00 0.23 H new ATOM 0 HD2 LYS A 46 5.031 -0.209 7.516 1.00 0.27 H new ATOM 0 HD3 LYS A 46 5.689 1.411 7.640 1.00 0.27 H new ATOM 0 HE2 LYS A 46 2.825 0.659 8.335 1.00 0.35 H new ATOM 0 HE3 LYS A 46 4.123 0.805 9.504 1.00 0.35 H new ATOM 0 HZ1 LYS A 46 3.109 2.858 9.585 1.00 1.20 H new ATOM 0 HZ2 LYS A 46 4.394 3.160 8.518 1.00 1.20 H new ATOM 0 HZ3 LYS A 46 2.826 2.926 7.912 1.00 1.20 H new ATOM 409 N GLU A 47 3.305 4.056 4.227 1.00 0.14 N ATOM 410 CA GLU A 47 2.013 4.739 4.253 1.00 0.14 C ATOM 411 C GLU A 47 1.388 4.791 2.868 1.00 0.13 C ATOM 412 O GLU A 47 0.172 4.663 2.720 1.00 0.20 O ATOM 413 CB GLU A 47 2.161 6.152 4.798 1.00 0.15 C ATOM 414 CG GLU A 47 2.533 6.200 6.268 1.00 0.16 C ATOM 415 CD GLU A 47 1.339 6.471 7.162 1.00 1.17 C ATOM 416 OE1 GLU A 47 0.312 6.969 6.651 1.00 2.04 O ATOM 417 OE2 GLU A 47 1.427 6.186 8.375 1.00 1.67 O ATOM 0 H GLU A 47 4.085 4.611 4.579 1.00 0.14 H new ATOM 0 HA GLU A 47 1.357 4.168 4.910 1.00 0.14 H new ATOM 0 HB2 GLU A 47 2.923 6.677 4.222 1.00 0.15 H new ATOM 0 HB3 GLU A 47 1.224 6.689 4.651 1.00 0.15 H new ATOM 0 HG2 GLU A 47 2.990 5.253 6.555 1.00 0.16 H new ATOM 0 HG3 GLU A 47 3.283 6.975 6.424 1.00 0.16 H new ATOM 424 N ALA A 48 2.220 4.971 1.857 1.00 0.12 N ATOM 425 CA ALA A 48 1.739 5.027 0.490 1.00 0.13 C ATOM 426 C ALA A 48 1.373 3.630 0.022 1.00 0.13 C ATOM 427 O ALA A 48 0.382 3.431 -0.682 1.00 0.21 O ATOM 428 CB ALA A 48 2.778 5.666 -0.417 1.00 0.17 C ATOM 0 H ALA A 48 3.229 5.080 1.958 1.00 0.12 H new ATOM 0 HA ALA A 48 0.845 5.649 0.447 1.00 0.13 H new ATOM 0 HB1 ALA A 48 2.399 5.699 -1.438 1.00 0.17 H new ATOM 0 HB2 ALA A 48 2.986 6.680 -0.074 1.00 0.17 H new ATOM 0 HB3 ALA A 48 3.696 5.078 -0.390 1.00 0.17 H new ATOM 434 N PHE A 49 2.174 2.658 0.439 1.00 0.11 N ATOM 435 CA PHE A 49 1.932 1.270 0.091 1.00 0.11 C ATOM 436 C PHE A 49 0.590 0.819 0.655 1.00 0.12 C ATOM 437 O PHE A 49 -0.249 0.277 -0.063 1.00 0.17 O ATOM 438 CB PHE A 49 3.052 0.377 0.629 1.00 0.13 C ATOM 439 CG PHE A 49 2.844 -1.081 0.333 1.00 0.17 C ATOM 440 CD1 PHE A 49 1.885 -1.816 1.011 1.00 0.24 C ATOM 441 CD2 PHE A 49 3.597 -1.709 -0.646 1.00 0.21 C ATOM 442 CE1 PHE A 49 1.684 -3.153 0.715 1.00 0.31 C ATOM 443 CE2 PHE A 49 3.403 -3.043 -0.941 1.00 0.26 C ATOM 444 CZ PHE A 49 2.444 -3.767 -0.261 1.00 0.30 C ATOM 0 H PHE A 49 2.998 2.809 1.020 1.00 0.11 H new ATOM 0 HA PHE A 49 1.912 1.183 -0.995 1.00 0.11 H new ATOM 0 HB2 PHE A 49 4.001 0.696 0.198 1.00 0.13 H new ATOM 0 HB3 PHE A 49 3.130 0.514 1.708 1.00 0.13 H new ATOM 0 HD1 PHE A 49 1.289 -1.342 1.777 1.00 0.24 H new ATOM 0 HD2 PHE A 49 4.345 -1.147 -1.185 1.00 0.21 H new ATOM 0 HE1 PHE A 49 0.932 -3.717 1.248 1.00 0.31 H new ATOM 0 HE2 PHE A 49 4.001 -3.520 -1.703 1.00 0.26 H new ATOM 0 HZ PHE A 49 2.289 -4.811 -0.492 1.00 0.30 H new ATOM 454 N ASN A 50 0.393 1.050 1.955 1.00 0.16 N ATOM 455 CA ASN A 50 -0.846 0.668 2.624 1.00 0.21 C ATOM 456 C ASN A 50 -2.057 1.252 1.902 1.00 0.22 C ATOM 457 O ASN A 50 -3.060 0.567 1.703 1.00 0.28 O ATOM 458 CB ASN A 50 -0.826 1.138 4.081 1.00 0.27 C ATOM 459 CG ASN A 50 -0.404 0.040 5.039 1.00 0.31 C ATOM 460 OD1 ASN A 50 -1.150 -0.326 5.949 1.00 0.89 O ATOM 461 ND2 ASN A 50 0.796 -0.490 4.841 1.00 0.61 N ATOM 0 H ASN A 50 1.078 1.500 2.563 1.00 0.16 H new ATOM 0 HA ASN A 50 -0.925 -0.419 2.601 1.00 0.21 H new ATOM 0 HB2 ASN A 50 -0.144 1.982 4.178 1.00 0.27 H new ATOM 0 HB3 ASN A 50 -1.818 1.496 4.358 1.00 0.27 H new ATOM 0 HD21 ASN A 50 1.134 -1.231 5.455 1.00 0.61 H new ATOM 0 HD22 ASN A 50 1.381 -0.156 4.075 1.00 0.61 H new ATOM 468 N SER A 51 -1.956 2.518 1.505 1.00 0.23 N ATOM 469 CA SER A 51 -3.047 3.184 0.797 1.00 0.27 C ATOM 470 C SER A 51 -3.423 2.401 -0.454 1.00 0.25 C ATOM 471 O SER A 51 -4.600 2.149 -0.711 1.00 0.29 O ATOM 472 CB SER A 51 -2.646 4.612 0.422 1.00 0.32 C ATOM 473 OG SER A 51 -3.785 5.442 0.287 1.00 0.45 O ATOM 0 H SER A 51 -1.134 3.101 1.660 1.00 0.23 H new ATOM 0 HA SER A 51 -3.913 3.225 1.458 1.00 0.27 H new ATOM 0 HB2 SER A 51 -1.984 5.020 1.186 1.00 0.32 H new ATOM 0 HB3 SER A 51 -2.086 4.602 -0.513 1.00 0.32 H new ATOM 0 HG SER A 51 -3.502 6.350 0.049 1.00 0.45 H new ATOM 479 N ALA A 52 -2.413 1.997 -1.213 1.00 0.23 N ATOM 480 CA ALA A 52 -2.637 1.220 -2.423 1.00 0.23 C ATOM 481 C ALA A 52 -3.122 -0.179 -2.066 1.00 0.24 C ATOM 482 O ALA A 52 -3.858 -0.809 -2.827 1.00 0.31 O ATOM 483 CB ALA A 52 -1.364 1.149 -3.246 1.00 0.21 C ATOM 0 H ALA A 52 -1.433 2.194 -1.012 1.00 0.23 H new ATOM 0 HA ALA A 52 -3.405 1.712 -3.020 1.00 0.23 H new ATOM 0 HB1 ALA A 52 -1.546 0.565 -4.148 1.00 0.21 H new ATOM 0 HB2 ALA A 52 -1.053 2.156 -3.523 1.00 0.21 H new ATOM 0 HB3 ALA A 52 -0.577 0.675 -2.659 1.00 0.21 H new ATOM 489 N TRP A 53 -2.713 -0.649 -0.893 1.00 0.21 N ATOM 490 CA TRP A 53 -3.111 -1.964 -0.410 1.00 0.25 C ATOM 491 C TRP A 53 -4.609 -1.962 -0.107 1.00 0.30 C ATOM 492 O TRP A 53 -5.345 -2.835 -0.567 1.00 0.34 O ATOM 493 CB TRP A 53 -2.272 -2.321 0.832 1.00 0.27 C ATOM 494 CG TRP A 53 -2.883 -3.348 1.747 1.00 0.36 C ATOM 495 CD1 TRP A 53 -2.595 -4.681 1.783 1.00 0.46 C ATOM 496 CD2 TRP A 53 -3.862 -3.124 2.773 1.00 0.44 C ATOM 497 NE1 TRP A 53 -3.340 -5.303 2.752 1.00 0.55 N ATOM 498 CE2 TRP A 53 -4.127 -4.371 3.374 1.00 0.53 C ATOM 499 CE3 TRP A 53 -4.542 -1.996 3.240 1.00 0.51 C ATOM 500 CZ2 TRP A 53 -5.044 -4.517 4.414 1.00 0.63 C ATOM 501 CZ3 TRP A 53 -5.450 -2.143 4.273 1.00 0.63 C ATOM 502 CH2 TRP A 53 -5.693 -3.396 4.849 1.00 0.67 C ATOM 0 H TRP A 53 -2.103 -0.135 -0.257 1.00 0.21 H new ATOM 0 HA TRP A 53 -2.928 -2.724 -1.170 1.00 0.25 H new ATOM 0 HB2 TRP A 53 -1.300 -2.686 0.501 1.00 0.27 H new ATOM 0 HB3 TRP A 53 -2.093 -1.410 1.403 1.00 0.27 H new ATOM 0 HD1 TRP A 53 -1.882 -5.176 1.140 1.00 0.46 H new ATOM 0 HE1 TRP A 53 -3.312 -6.298 2.973 1.00 0.55 H new ATOM 0 HE3 TRP A 53 -4.362 -1.026 2.802 1.00 0.51 H new ATOM 0 HZ2 TRP A 53 -5.235 -5.482 4.860 1.00 0.63 H new ATOM 0 HZ3 TRP A 53 -5.980 -1.277 4.641 1.00 0.63 H new ATOM 0 HH2 TRP A 53 -6.408 -3.478 5.654 1.00 0.67 H new ATOM 513 N ASP A 54 -5.056 -0.966 0.658 1.00 0.33 N ATOM 514 CA ASP A 54 -6.469 -0.841 1.006 1.00 0.40 C ATOM 515 C ASP A 54 -7.287 -0.445 -0.218 1.00 0.40 C ATOM 516 O ASP A 54 -8.442 -0.843 -0.363 1.00 0.48 O ATOM 517 CB ASP A 54 -6.658 0.201 2.110 1.00 0.43 C ATOM 518 CG ASP A 54 -8.087 0.246 2.617 1.00 0.49 C ATOM 519 OD1 ASP A 54 -8.985 0.616 1.833 1.00 0.86 O ATOM 520 OD2 ASP A 54 -8.308 -0.090 3.800 1.00 1.17 O ATOM 0 H ASP A 54 -4.460 -0.236 1.047 1.00 0.33 H new ATOM 0 HA ASP A 54 -6.817 -1.809 1.367 1.00 0.40 H new ATOM 0 HB2 ASP A 54 -5.987 -0.025 2.939 1.00 0.43 H new ATOM 0 HB3 ASP A 54 -6.377 1.184 1.731 1.00 0.43 H new ATOM 525 N GLN A 55 -6.676 0.346 -1.097 1.00 0.38 N ATOM 526 CA GLN A 55 -7.349 0.794 -2.309 1.00 0.45 C ATOM 527 C GLN A 55 -7.582 -0.378 -3.249 1.00 0.49 C ATOM 528 O GLN A 55 -8.484 -0.353 -4.086 1.00 0.59 O ATOM 529 CB GLN A 55 -6.536 1.885 -3.008 1.00 0.49 C ATOM 530 CG GLN A 55 -6.740 3.269 -2.413 1.00 0.52 C ATOM 531 CD GLN A 55 -6.561 4.379 -3.433 1.00 0.59 C ATOM 532 OE1 GLN A 55 -7.292 4.456 -4.419 1.00 0.68 O ATOM 533 NE2 GLN A 55 -5.580 5.244 -3.198 1.00 0.59 N ATOM 0 H GLN A 55 -5.721 0.687 -0.992 1.00 0.38 H new ATOM 0 HA GLN A 55 -8.315 1.214 -2.029 1.00 0.45 H new ATOM 0 HB2 GLN A 55 -5.478 1.628 -2.956 1.00 0.49 H new ATOM 0 HB3 GLN A 55 -6.807 1.909 -4.064 1.00 0.49 H new ATOM 0 HG2 GLN A 55 -7.741 3.332 -1.986 1.00 0.52 H new ATOM 0 HG3 GLN A 55 -6.034 3.416 -1.595 1.00 0.52 H new ATOM 0 HE21 GLN A 55 -4.998 5.142 -2.367 1.00 0.59 H new ATOM 0 HE22 GLN A 55 -5.409 6.010 -3.849 1.00 0.59 H new ATOM 542 N TYR A 56 -6.761 -1.404 -3.095 1.00 0.44 N ATOM 543 CA TYR A 56 -6.856 -2.603 -3.916 1.00 0.52 C ATOM 544 C TYR A 56 -8.047 -3.467 -3.502 1.00 0.68 C ATOM 545 O TYR A 56 -7.911 -4.670 -3.290 1.00 0.79 O ATOM 546 CB TYR A 56 -5.568 -3.409 -3.803 1.00 0.49 C ATOM 547 CG TYR A 56 -4.992 -3.804 -5.130 1.00 0.35 C ATOM 548 CD1 TYR A 56 -4.332 -2.879 -5.917 1.00 0.29 C ATOM 549 CD2 TYR A 56 -5.104 -5.103 -5.588 1.00 0.38 C ATOM 550 CE1 TYR A 56 -3.794 -3.240 -7.130 1.00 0.26 C ATOM 551 CE2 TYR A 56 -4.570 -5.476 -6.801 1.00 0.34 C ATOM 552 CZ TYR A 56 -3.913 -4.542 -7.571 1.00 0.26 C ATOM 553 OH TYR A 56 -3.375 -4.908 -8.784 1.00 0.35 O ATOM 0 H TYR A 56 -6.013 -1.431 -2.402 1.00 0.44 H new ATOM 0 HA TYR A 56 -7.006 -2.295 -4.951 1.00 0.52 H new ATOM 0 HB2 TYR A 56 -4.829 -2.824 -3.255 1.00 0.49 H new ATOM 0 HB3 TYR A 56 -5.761 -4.308 -3.217 1.00 0.49 H new ATOM 0 HD1 TYR A 56 -4.238 -1.859 -5.575 1.00 0.29 H new ATOM 0 HD2 TYR A 56 -5.618 -5.837 -4.985 1.00 0.38 H new ATOM 0 HE1 TYR A 56 -3.280 -2.507 -7.735 1.00 0.26 H new ATOM 0 HE2 TYR A 56 -4.666 -6.495 -7.147 1.00 0.34 H new ATOM 0 HH TYR A 56 -3.614 -5.838 -8.981 1.00 0.35 H new ATOM 563 N LYS A 57 -9.216 -2.849 -3.404 1.00 0.76 N ATOM 564 CA LYS A 57 -10.431 -3.563 -3.024 1.00 0.95 C ATOM 565 C LYS A 57 -10.932 -4.441 -4.169 1.00 1.08 C ATOM 566 O LYS A 57 -11.920 -5.162 -4.026 1.00 1.26 O ATOM 567 CB LYS A 57 -11.516 -2.567 -2.607 1.00 1.01 C ATOM 568 CG LYS A 57 -11.899 -2.669 -1.140 1.00 0.94 C ATOM 569 CD LYS A 57 -13.358 -3.060 -0.965 1.00 1.21 C ATOM 570 CE LYS A 57 -13.770 -3.021 0.496 1.00 2.33 C ATOM 571 NZ LYS A 57 -13.882 -1.626 1.003 1.00 3.35 N ATOM 0 H LYS A 57 -9.351 -1.854 -3.582 1.00 0.76 H new ATOM 0 HA LYS A 57 -10.197 -4.210 -2.179 1.00 0.95 H new ATOM 0 HB2 LYS A 57 -11.168 -1.555 -2.814 1.00 1.01 H new ATOM 0 HB3 LYS A 57 -12.403 -2.731 -3.219 1.00 1.01 H new ATOM 0 HG2 LYS A 57 -11.263 -3.406 -0.648 1.00 0.94 H new ATOM 0 HG3 LYS A 57 -11.717 -1.713 -0.649 1.00 0.94 H new ATOM 0 HD2 LYS A 57 -13.989 -2.383 -1.541 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -13.518 -4.062 -1.363 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -14.726 -3.529 0.617 1.00 2.33 H new ATOM 0 HE3 LYS A 57 -13.040 -3.567 1.094 1.00 2.33 H new ATOM 0 HZ1 LYS A 57 -14.325 -1.633 1.944 1.00 3.35 H new ATOM 0 HZ2 LYS A 57 -12.934 -1.204 1.070 1.00 3.35 H new ATOM 0 HZ3 LYS A 57 -14.465 -1.065 0.350 1.00 3.35 H new ATOM 585 N ASP A 58 -10.242 -4.377 -5.304 1.00 1.01 N ATOM 586 CA ASP A 58 -10.607 -5.160 -6.471 1.00 1.13 C ATOM 587 C ASP A 58 -10.166 -6.606 -6.311 1.00 1.14 C ATOM 588 O ASP A 58 -10.792 -7.518 -6.850 1.00 1.42 O ATOM 589 CB ASP A 58 -9.958 -4.572 -7.722 1.00 1.06 C ATOM 590 CG ASP A 58 -10.771 -4.830 -8.975 1.00 1.51 C ATOM 591 OD1 ASP A 58 -10.949 -6.013 -9.334 1.00 1.97 O ATOM 592 OD2 ASP A 58 -11.230 -3.850 -9.598 1.00 1.77 O ATOM 0 H ASP A 58 -9.422 -3.785 -5.436 1.00 1.01 H new ATOM 0 HA ASP A 58 -11.692 -5.130 -6.572 1.00 1.13 H new ATOM 0 HB2 ASP A 58 -9.831 -3.497 -7.590 1.00 1.06 H new ATOM 0 HB3 ASP A 58 -8.962 -4.998 -7.845 1.00 1.06 H new ATOM 597 N LYS A 59 -9.072 -6.810 -5.586 1.00 0.93 N ATOM 598 CA LYS A 59 -8.547 -8.152 -5.389 1.00 0.95 C ATOM 599 C LYS A 59 -7.359 -8.169 -4.435 1.00 1.24 C ATOM 600 O LYS A 59 -6.365 -8.854 -4.681 1.00 1.41 O ATOM 601 CB LYS A 59 -8.116 -8.714 -6.731 1.00 1.23 C ATOM 602 CG LYS A 59 -7.817 -10.194 -6.694 1.00 1.58 C ATOM 603 CD LYS A 59 -8.462 -10.906 -7.872 1.00 2.11 C ATOM 604 CE LYS A 59 -9.979 -10.910 -7.760 1.00 2.48 C ATOM 605 NZ LYS A 59 -10.615 -10.006 -8.760 1.00 3.58 N ATOM 0 H LYS A 59 -8.538 -6.071 -5.130 1.00 0.93 H new ATOM 0 HA LYS A 59 -9.336 -8.760 -4.947 1.00 0.95 H new ATOM 0 HB2 LYS A 59 -8.901 -8.528 -7.464 1.00 1.23 H new ATOM 0 HB3 LYS A 59 -7.229 -8.180 -7.072 1.00 1.23 H new ATOM 0 HG2 LYS A 59 -6.739 -10.352 -6.714 1.00 1.58 H new ATOM 0 HG3 LYS A 59 -8.184 -10.620 -5.760 1.00 1.58 H new ATOM 0 HD2 LYS A 59 -8.166 -10.417 -8.800 1.00 2.11 H new ATOM 0 HD3 LYS A 59 -8.097 -11.932 -7.922 1.00 2.11 H new ATOM 0 HE2 LYS A 59 -10.350 -11.925 -7.901 1.00 2.48 H new ATOM 0 HE3 LYS A 59 -10.269 -10.601 -6.756 1.00 2.48 H new ATOM 0 HZ1 LYS A 59 -11.514 -10.419 -9.079 1.00 3.58 H new ATOM 0 HZ2 LYS A 59 -10.795 -9.079 -8.325 1.00 3.58 H new ATOM 0 HZ3 LYS A 59 -9.980 -9.888 -9.575 1.00 3.58 H new ATOM 619 N GLU A 60 -7.452 -7.409 -3.356 1.00 1.70 N ATOM 620 CA GLU A 60 -6.362 -7.344 -2.387 1.00 2.39 C ATOM 621 C GLU A 60 -6.200 -8.646 -1.604 1.00 2.63 C ATOM 622 O GLU A 60 -5.134 -9.262 -1.627 1.00 3.06 O ATOM 623 CB GLU A 60 -6.540 -6.167 -1.417 1.00 2.99 C ATOM 624 CG GLU A 60 -7.930 -6.034 -0.812 1.00 3.19 C ATOM 625 CD GLU A 60 -7.888 -5.625 0.647 1.00 3.81 C ATOM 626 OE1 GLU A 60 -6.801 -5.235 1.124 1.00 4.34 O ATOM 627 OE2 GLU A 60 -8.942 -5.691 1.314 1.00 4.12 O ATOM 0 H GLU A 60 -8.262 -6.832 -3.127 1.00 1.70 H new ATOM 0 HA GLU A 60 -5.451 -7.187 -2.965 1.00 2.39 H new ATOM 0 HB2 GLU A 60 -5.817 -6.270 -0.608 1.00 2.99 H new ATOM 0 HB3 GLU A 60 -6.300 -5.243 -1.943 1.00 2.99 H new ATOM 0 HG2 GLU A 60 -8.500 -5.297 -1.377 1.00 3.19 H new ATOM 0 HG3 GLU A 60 -8.456 -6.984 -0.905 1.00 3.19 H new ATOM 634 N ASP A 61 -7.243 -9.058 -0.894 1.00 2.55 N ATOM 635 CA ASP A 61 -7.184 -10.279 -0.091 1.00 3.03 C ATOM 636 C ASP A 61 -8.014 -11.399 -0.692 1.00 2.75 C ATOM 637 O ASP A 61 -8.553 -12.238 0.028 1.00 3.24 O ATOM 638 CB ASP A 61 -7.642 -10.003 1.342 1.00 3.39 C ATOM 639 CG ASP A 61 -9.012 -9.353 1.397 1.00 3.64 C ATOM 640 OD1 ASP A 61 -9.256 -8.415 0.610 1.00 4.14 O ATOM 641 OD2 ASP A 61 -9.840 -9.783 2.227 1.00 3.74 O ATOM 0 H ASP A 61 -8.137 -8.569 -0.856 1.00 2.55 H new ATOM 0 HA ASP A 61 -6.144 -10.605 -0.082 1.00 3.03 H new ATOM 0 HB2 ASP A 61 -7.664 -10.939 1.900 1.00 3.39 H new ATOM 0 HB3 ASP A 61 -6.916 -9.356 1.834 1.00 3.39 H new ATOM 646 N ARG A 62 -8.113 -11.414 -2.007 1.00 2.05 N ATOM 647 CA ARG A 62 -8.884 -12.438 -2.688 1.00 1.85 C ATOM 648 C ARG A 62 -7.965 -13.545 -3.222 1.00 1.59 C ATOM 649 O ARG A 62 -7.339 -14.258 -2.437 1.00 1.46 O ATOM 650 CB ARG A 62 -9.728 -11.801 -3.799 1.00 1.66 C ATOM 651 CG ARG A 62 -10.332 -10.463 -3.401 1.00 1.75 C ATOM 652 CD ARG A 62 -11.337 -10.617 -2.269 1.00 1.97 C ATOM 653 NE ARG A 62 -12.673 -10.947 -2.766 1.00 2.85 N ATOM 654 CZ ARG A 62 -13.806 -10.476 -2.242 1.00 3.70 C ATOM 655 NH1 ARG A 62 -13.779 -9.666 -1.188 1.00 3.87 N ATOM 656 NH2 ARG A 62 -14.973 -10.821 -2.770 1.00 4.75 N ATOM 0 H ARG A 62 -7.672 -10.732 -2.624 1.00 2.05 H new ATOM 0 HA ARG A 62 -9.566 -12.908 -1.979 1.00 1.85 H new ATOM 0 HB2 ARG A 62 -9.107 -11.663 -4.684 1.00 1.66 H new ATOM 0 HB3 ARG A 62 -10.529 -12.486 -4.076 1.00 1.66 H new ATOM 0 HG2 ARG A 62 -9.538 -9.782 -3.094 1.00 1.75 H new ATOM 0 HG3 ARG A 62 -10.822 -10.013 -4.265 1.00 1.75 H new ATOM 0 HD2 ARG A 62 -11.000 -11.399 -1.588 1.00 1.97 H new ATOM 0 HD3 ARG A 62 -11.382 -9.692 -1.695 1.00 1.97 H new ATOM 0 HE ARG A 62 -12.743 -11.578 -3.565 1.00 2.85 H new ATOM 0 HH11 ARG A 62 -12.886 -9.399 -0.773 1.00 3.87 H new ATOM 0 HH12 ARG A 62 -14.651 -9.311 -0.795 1.00 3.87 H new ATOM 0 HH21 ARG A 62 -15.003 -11.446 -3.576 1.00 4.75 H new ATOM 0 HH22 ARG A 62 -15.840 -10.462 -2.370 1.00 4.75 H new ATOM 670 N ARG A 63 -7.878 -13.696 -4.541 1.00 1.67 N ATOM 671 CA ARG A 63 -7.029 -14.728 -5.132 1.00 1.61 C ATOM 672 C ARG A 63 -5.681 -14.162 -5.572 1.00 1.14 C ATOM 673 O ARG A 63 -4.633 -14.737 -5.280 1.00 1.24 O ATOM 674 CB ARG A 63 -7.739 -15.396 -6.313 1.00 1.82 C ATOM 675 CG ARG A 63 -8.438 -14.421 -7.251 1.00 1.69 C ATOM 676 CD ARG A 63 -9.938 -14.667 -7.305 1.00 1.85 C ATOM 677 NE ARG A 63 -10.416 -14.832 -8.676 1.00 2.48 N ATOM 678 CZ ARG A 63 -11.654 -15.205 -8.988 1.00 3.21 C ATOM 679 NH1 ARG A 63 -12.538 -15.456 -8.029 1.00 3.44 N ATOM 680 NH2 ARG A 63 -12.011 -15.325 -10.258 1.00 4.15 N ATOM 0 H ARG A 63 -8.381 -13.122 -5.217 1.00 1.67 H new ATOM 0 HA ARG A 63 -6.839 -15.479 -4.365 1.00 1.61 H new ATOM 0 HB2 ARG A 63 -7.010 -15.972 -6.883 1.00 1.82 H new ATOM 0 HB3 ARG A 63 -8.474 -16.103 -5.928 1.00 1.82 H new ATOM 0 HG2 ARG A 63 -8.249 -13.400 -6.921 1.00 1.69 H new ATOM 0 HG3 ARG A 63 -8.018 -14.515 -8.252 1.00 1.69 H new ATOM 0 HD2 ARG A 63 -10.180 -15.559 -6.727 1.00 1.85 H new ATOM 0 HD3 ARG A 63 -10.460 -13.832 -6.837 1.00 1.85 H new ATOM 0 HE ARG A 63 -9.762 -14.651 -9.438 1.00 2.48 H new ATOM 0 HH11 ARG A 63 -12.268 -15.363 -7.050 1.00 3.44 H new ATOM 0 HH12 ARG A 63 -13.487 -15.742 -8.272 1.00 3.44 H new ATOM 0 HH21 ARG A 63 -11.336 -15.131 -10.998 1.00 4.15 H new ATOM 0 HH22 ARG A 63 -12.961 -15.611 -10.496 1.00 4.15 H new ATOM 694 N ASP A 64 -5.715 -13.038 -6.281 1.00 0.85 N ATOM 695 CA ASP A 64 -4.495 -12.402 -6.768 1.00 0.59 C ATOM 696 C ASP A 64 -3.980 -11.354 -5.782 1.00 0.48 C ATOM 697 O ASP A 64 -3.769 -10.196 -6.143 1.00 0.41 O ATOM 698 CB ASP A 64 -4.750 -11.760 -8.131 1.00 0.88 C ATOM 699 CG ASP A 64 -3.469 -11.349 -8.828 1.00 1.20 C ATOM 700 OD1 ASP A 64 -2.436 -11.221 -8.140 1.00 1.70 O ATOM 701 OD2 ASP A 64 -3.499 -11.160 -10.062 1.00 1.49 O ATOM 0 H ASP A 64 -6.574 -12.548 -6.531 1.00 0.85 H new ATOM 0 HA ASP A 64 -3.730 -13.172 -6.868 1.00 0.59 H new ATOM 0 HB2 ASP A 64 -5.295 -12.461 -8.763 1.00 0.88 H new ATOM 0 HB3 ASP A 64 -5.387 -10.885 -8.003 1.00 0.88 H new ATOM 706 N ASP A 65 -3.791 -11.769 -4.532 1.00 0.52 N ATOM 707 CA ASP A 65 -3.317 -10.869 -3.484 1.00 0.47 C ATOM 708 C ASP A 65 -1.964 -10.259 -3.845 1.00 0.40 C ATOM 709 O ASP A 65 -1.651 -9.141 -3.435 1.00 0.34 O ATOM 710 CB ASP A 65 -3.208 -11.618 -2.154 1.00 0.60 C ATOM 711 CG ASP A 65 -4.495 -12.332 -1.778 1.00 1.83 C ATOM 712 OD1 ASP A 65 -5.212 -12.785 -2.694 1.00 2.74 O ATOM 713 OD2 ASP A 65 -4.781 -12.440 -0.567 1.00 2.36 O ATOM 0 H ASP A 65 -3.959 -12.725 -4.220 1.00 0.52 H new ATOM 0 HA ASP A 65 -4.041 -10.060 -3.387 1.00 0.47 H new ATOM 0 HB2 ASP A 65 -2.398 -12.345 -2.216 1.00 0.60 H new ATOM 0 HB3 ASP A 65 -2.944 -10.914 -1.365 1.00 0.60 H new ATOM 718 N ALA A 66 -1.164 -10.991 -4.612 1.00 0.47 N ATOM 719 CA ALA A 66 0.149 -10.499 -5.014 1.00 0.50 C ATOM 720 C ALA A 66 0.027 -9.192 -5.782 1.00 0.44 C ATOM 721 O ALA A 66 0.741 -8.230 -5.504 1.00 0.45 O ATOM 722 CB ALA A 66 0.880 -11.527 -5.856 1.00 0.63 C ATOM 0 H ALA A 66 -1.398 -11.919 -4.965 1.00 0.47 H new ATOM 0 HA ALA A 66 0.725 -10.319 -4.107 1.00 0.50 H new ATOM 0 HB1 ALA A 66 1.856 -11.135 -6.142 1.00 0.63 H new ATOM 0 HB2 ALA A 66 1.012 -12.443 -5.279 1.00 0.63 H new ATOM 0 HB3 ALA A 66 0.299 -11.743 -6.752 1.00 0.63 H new ATOM 728 N SER A 67 -0.889 -9.160 -6.748 1.00 0.41 N ATOM 729 CA SER A 67 -1.112 -7.963 -7.553 1.00 0.40 C ATOM 730 C SER A 67 -1.256 -6.750 -6.654 1.00 0.32 C ATOM 731 O SER A 67 -0.657 -5.703 -6.899 1.00 0.36 O ATOM 732 CB SER A 67 -2.360 -8.129 -8.407 1.00 0.39 C ATOM 733 OG SER A 67 -2.434 -7.131 -9.411 1.00 0.44 O ATOM 0 H SER A 67 -1.488 -9.949 -6.991 1.00 0.41 H new ATOM 0 HA SER A 67 -0.254 -7.817 -8.209 1.00 0.40 H new ATOM 0 HB2 SER A 67 -2.357 -9.115 -8.871 1.00 0.39 H new ATOM 0 HB3 SER A 67 -3.246 -8.077 -7.774 1.00 0.39 H new ATOM 0 HG SER A 67 -2.078 -6.288 -9.061 1.00 0.44 H new ATOM 739 N ARG A 68 -2.038 -6.914 -5.598 1.00 0.28 N ATOM 740 CA ARG A 68 -2.241 -5.842 -4.634 1.00 0.24 C ATOM 741 C ARG A 68 -0.891 -5.403 -4.097 1.00 0.22 C ATOM 742 O ARG A 68 -0.470 -4.264 -4.293 1.00 0.29 O ATOM 743 CB ARG A 68 -3.134 -6.308 -3.485 1.00 0.25 C ATOM 744 CG ARG A 68 -3.338 -5.247 -2.415 1.00 0.40 C ATOM 745 CD ARG A 68 -2.300 -5.364 -1.308 1.00 0.67 C ATOM 746 NE ARG A 68 -2.430 -6.619 -0.569 1.00 1.77 N ATOM 747 CZ ARG A 68 -1.406 -7.269 -0.019 1.00 2.72 C ATOM 748 NH1 ARG A 68 -0.181 -6.766 -0.079 1.00 3.09 N ATOM 749 NH2 ARG A 68 -1.611 -8.416 0.612 1.00 3.77 N ATOM 0 H ARG A 68 -2.541 -7.776 -5.387 1.00 0.28 H new ATOM 0 HA ARG A 68 -2.735 -5.005 -5.128 1.00 0.24 H new ATOM 0 HB2 ARG A 68 -4.104 -6.603 -3.884 1.00 0.25 H new ATOM 0 HB3 ARG A 68 -2.694 -7.195 -3.029 1.00 0.25 H new ATOM 0 HG2 ARG A 68 -3.279 -4.257 -2.867 1.00 0.40 H new ATOM 0 HG3 ARG A 68 -4.337 -5.345 -1.990 1.00 0.40 H new ATOM 0 HD2 ARG A 68 -1.301 -5.298 -1.739 1.00 0.67 H new ATOM 0 HD3 ARG A 68 -2.407 -4.525 -0.620 1.00 0.67 H new ATOM 0 HE ARG A 68 -3.362 -7.021 -0.469 1.00 1.77 H new ATOM 0 HH11 ARG A 68 -0.018 -5.875 -0.549 1.00 3.09 H new ATOM 0 HH12 ARG A 68 0.598 -7.270 0.345 1.00 3.09 H new ATOM 0 HH21 ARG A 68 -2.553 -8.801 0.677 1.00 3.77 H new ATOM 0 HH22 ARG A 68 -0.827 -8.914 1.033 1.00 3.77 H new ATOM 763 N GLU A 69 -0.206 -6.335 -3.434 1.00 0.22 N ATOM 764 CA GLU A 69 1.110 -6.063 -2.890 1.00 0.21 C ATOM 765 C GLU A 69 1.960 -5.390 -3.954 1.00 0.19 C ATOM 766 O GLU A 69 2.528 -4.322 -3.728 1.00 0.22 O ATOM 767 CB GLU A 69 1.761 -7.367 -2.428 1.00 0.27 C ATOM 768 CG GLU A 69 3.122 -7.172 -1.794 1.00 0.28 C ATOM 769 CD GLU A 69 3.631 -8.422 -1.103 1.00 0.36 C ATOM 770 OE1 GLU A 69 3.219 -8.674 0.048 1.00 0.79 O ATOM 771 OE2 GLU A 69 4.440 -9.150 -1.715 1.00 0.43 O ATOM 0 H GLU A 69 -0.546 -7.282 -3.265 1.00 0.22 H new ATOM 0 HA GLU A 69 1.024 -5.399 -2.030 1.00 0.21 H new ATOM 0 HB2 GLU A 69 1.103 -7.858 -1.712 1.00 0.27 H new ATOM 0 HB3 GLU A 69 1.860 -8.037 -3.282 1.00 0.27 H new ATOM 0 HG2 GLU A 69 3.835 -6.870 -2.561 1.00 0.28 H new ATOM 0 HG3 GLU A 69 3.068 -6.358 -1.071 1.00 0.28 H new ATOM 778 N GLU A 70 2.008 -6.012 -5.128 1.00 0.27 N ATOM 779 CA GLU A 70 2.752 -5.477 -6.259 1.00 0.29 C ATOM 780 C GLU A 70 2.396 -4.011 -6.481 1.00 0.27 C ATOM 781 O GLU A 70 3.243 -3.129 -6.352 1.00 0.28 O ATOM 782 CB GLU A 70 2.444 -6.293 -7.518 1.00 0.35 C ATOM 783 CG GLU A 70 3.402 -6.032 -8.669 1.00 0.42 C ATOM 784 CD GLU A 70 4.765 -6.661 -8.450 1.00 0.64 C ATOM 785 OE1 GLU A 70 5.293 -6.562 -7.323 1.00 1.27 O ATOM 786 OE2 GLU A 70 5.305 -7.254 -9.408 1.00 1.11 O ATOM 0 H GLU A 70 1.535 -6.895 -5.320 1.00 0.27 H new ATOM 0 HA GLU A 70 3.818 -5.546 -6.044 1.00 0.29 H new ATOM 0 HB2 GLU A 70 2.472 -7.354 -7.268 1.00 0.35 H new ATOM 0 HB3 GLU A 70 1.429 -6.069 -7.845 1.00 0.35 H new ATOM 0 HG2 GLU A 70 2.970 -6.422 -9.591 1.00 0.42 H new ATOM 0 HG3 GLU A 70 3.520 -4.957 -8.802 1.00 0.42 H new ATOM 793 N THR A 71 1.134 -3.754 -6.812 1.00 0.27 N ATOM 794 CA THR A 71 0.675 -2.386 -7.042 1.00 0.27 C ATOM 795 C THR A 71 1.077 -1.487 -5.882 1.00 0.23 C ATOM 796 O THR A 71 1.619 -0.400 -6.087 1.00 0.28 O ATOM 797 CB THR A 71 -0.843 -2.333 -7.217 1.00 0.28 C ATOM 798 OG1 THR A 71 -1.247 -3.035 -8.380 1.00 0.35 O ATOM 799 CG2 THR A 71 -1.368 -0.914 -7.320 1.00 0.31 C ATOM 0 H THR A 71 0.415 -4.468 -6.927 1.00 0.27 H new ATOM 0 HA THR A 71 1.147 -2.032 -7.959 1.00 0.27 H new ATOM 0 HB THR A 71 -1.260 -2.801 -6.325 1.00 0.28 H new ATOM 0 HG1 THR A 71 -1.998 -3.626 -8.161 1.00 0.35 H new ATOM 0 HG21 THR A 71 -2.451 -0.935 -7.443 1.00 0.31 H new ATOM 0 HG22 THR A 71 -1.116 -0.366 -6.412 1.00 0.31 H new ATOM 0 HG23 THR A 71 -0.915 -0.420 -8.179 1.00 0.31 H new ATOM 807 N ALA A 72 0.814 -1.938 -4.659 1.00 0.16 N ATOM 808 CA ALA A 72 1.165 -1.154 -3.486 1.00 0.15 C ATOM 809 C ALA A 72 2.632 -0.741 -3.565 1.00 0.17 C ATOM 810 O ALA A 72 2.970 0.426 -3.366 1.00 0.23 O ATOM 811 CB ALA A 72 0.864 -1.926 -2.210 1.00 0.16 C ATOM 0 H ALA A 72 0.365 -2.831 -4.458 1.00 0.16 H new ATOM 0 HA ALA A 72 0.557 -0.250 -3.463 1.00 0.15 H new ATOM 0 HB1 ALA A 72 1.135 -1.320 -1.346 1.00 0.16 H new ATOM 0 HB2 ALA A 72 -0.200 -2.161 -2.169 1.00 0.16 H new ATOM 0 HB3 ALA A 72 1.441 -2.851 -2.200 1.00 0.16 H new ATOM 817 N HIS A 73 3.494 -1.700 -3.902 1.00 0.17 N ATOM 818 CA HIS A 73 4.917 -1.414 -4.059 1.00 0.23 C ATOM 819 C HIS A 73 5.077 -0.264 -5.050 1.00 0.25 C ATOM 820 O HIS A 73 5.797 0.703 -4.800 1.00 0.32 O ATOM 821 CB HIS A 73 5.676 -2.643 -4.578 1.00 0.27 C ATOM 822 CG HIS A 73 5.963 -3.687 -3.541 1.00 0.28 C ATOM 823 ND1 HIS A 73 7.050 -3.630 -2.698 1.00 0.33 N ATOM 824 CD2 HIS A 73 5.315 -4.836 -3.234 1.00 0.28 C ATOM 825 CE1 HIS A 73 7.060 -4.697 -1.920 1.00 0.35 C ATOM 826 NE2 HIS A 73 6.017 -5.444 -2.224 1.00 0.31 N ATOM 0 H HIS A 73 3.234 -2.672 -4.070 1.00 0.17 H new ATOM 0 HA HIS A 73 5.332 -1.145 -3.087 1.00 0.23 H new ATOM 0 HB2 HIS A 73 5.097 -3.098 -5.381 1.00 0.27 H new ATOM 0 HB3 HIS A 73 6.620 -2.313 -5.013 1.00 0.27 H new ATOM 0 HD1 HIS A 73 7.741 -2.880 -2.678 1.00 0.33 H new ATOM 0 HD2 HIS A 73 4.413 -5.205 -3.698 1.00 0.28 H new ATOM 0 HE1 HIS A 73 7.797 -4.920 -1.163 1.00 0.35 H new ATOM 834 N LYS A 74 4.376 -0.389 -6.178 1.00 0.23 N ATOM 835 CA LYS A 74 4.403 0.618 -7.232 1.00 0.28 C ATOM 836 C LYS A 74 3.949 1.973 -6.708 1.00 0.31 C ATOM 837 O LYS A 74 4.604 2.991 -6.936 1.00 0.54 O ATOM 838 CB LYS A 74 3.504 0.180 -8.394 1.00 0.37 C ATOM 839 CG LYS A 74 4.105 -0.938 -9.233 1.00 0.58 C ATOM 840 CD LYS A 74 3.114 -2.056 -9.495 1.00 0.64 C ATOM 841 CE LYS A 74 2.208 -1.732 -10.671 1.00 1.29 C ATOM 842 NZ LYS A 74 1.292 -0.598 -10.375 1.00 1.78 N ATOM 0 H LYS A 74 3.777 -1.189 -6.383 1.00 0.23 H new ATOM 0 HA LYS A 74 5.430 0.716 -7.584 1.00 0.28 H new ATOM 0 HB2 LYS A 74 2.544 -0.149 -7.997 1.00 0.37 H new ATOM 0 HB3 LYS A 74 3.306 1.039 -9.035 1.00 0.37 H new ATOM 0 HG2 LYS A 74 4.450 -0.531 -10.183 1.00 0.58 H new ATOM 0 HG3 LYS A 74 4.979 -1.342 -8.723 1.00 0.58 H new ATOM 0 HD2 LYS A 74 3.653 -2.982 -9.694 1.00 0.64 H new ATOM 0 HD3 LYS A 74 2.509 -2.224 -8.604 1.00 0.64 H new ATOM 0 HE2 LYS A 74 2.817 -1.488 -11.541 1.00 1.29 H new ATOM 0 HE3 LYS A 74 1.621 -2.613 -10.930 1.00 1.29 H new ATOM 0 HZ1 LYS A 74 0.470 -0.641 -11.010 1.00 1.78 H new ATOM 0 HZ2 LYS A 74 0.971 -0.660 -9.388 1.00 1.78 H new ATOM 0 HZ3 LYS A 74 1.794 0.301 -10.520 1.00 1.78 H new ATOM 856 N VAL A 75 2.828 1.980 -6.003 1.00 0.21 N ATOM 857 CA VAL A 75 2.293 3.211 -5.446 1.00 0.21 C ATOM 858 C VAL A 75 3.240 3.784 -4.402 1.00 0.21 C ATOM 859 O VAL A 75 3.697 4.919 -4.522 1.00 0.29 O ATOM 860 CB VAL A 75 0.910 2.981 -4.821 1.00 0.20 C ATOM 861 CG1 VAL A 75 0.327 4.289 -4.305 1.00 0.24 C ATOM 862 CG2 VAL A 75 -0.003 2.343 -5.851 1.00 0.21 C ATOM 0 H VAL A 75 2.273 1.148 -5.804 1.00 0.21 H new ATOM 0 HA VAL A 75 2.190 3.925 -6.263 1.00 0.21 H new ATOM 0 HB VAL A 75 1.006 2.309 -3.968 1.00 0.20 H new ATOM 0 HG11 VAL A 75 -0.653 4.102 -3.866 1.00 0.24 H new ATOM 0 HG12 VAL A 75 0.989 4.709 -3.548 1.00 0.24 H new ATOM 0 HG13 VAL A 75 0.227 4.993 -5.131 1.00 0.24 H new ATOM 0 HG21 VAL A 75 -0.987 2.177 -5.412 1.00 0.21 H new ATOM 0 HG22 VAL A 75 -0.097 3.003 -6.713 1.00 0.21 H new ATOM 0 HG23 VAL A 75 0.418 1.389 -6.169 1.00 0.21 H new ATOM 872 N ALA A 76 3.529 2.991 -3.377 1.00 0.14 N ATOM 873 CA ALA A 76 4.425 3.420 -2.309 1.00 0.16 C ATOM 874 C ALA A 76 5.677 4.084 -2.865 1.00 0.19 C ATOM 875 O ALA A 76 6.068 5.162 -2.417 1.00 0.24 O ATOM 876 CB ALA A 76 4.789 2.245 -1.419 1.00 0.16 C ATOM 0 H ALA A 76 3.157 2.048 -3.263 1.00 0.14 H new ATOM 0 HA ALA A 76 3.899 4.162 -1.708 1.00 0.16 H new ATOM 0 HB1 ALA A 76 5.458 2.582 -0.627 1.00 0.16 H new ATOM 0 HB2 ALA A 76 3.884 1.829 -0.977 1.00 0.16 H new ATOM 0 HB3 ALA A 76 5.287 1.479 -2.013 1.00 0.16 H new ATOM 882 N TRP A 77 6.289 3.449 -3.857 1.00 0.18 N ATOM 883 CA TRP A 77 7.480 4.008 -4.477 1.00 0.23 C ATOM 884 C TRP A 77 7.153 5.366 -5.074 1.00 0.26 C ATOM 885 O TRP A 77 7.921 6.314 -4.940 1.00 0.30 O ATOM 886 CB TRP A 77 8.043 3.077 -5.548 1.00 0.26 C ATOM 887 CG TRP A 77 9.111 2.169 -5.029 1.00 0.25 C ATOM 888 CD1 TRP A 77 9.039 0.818 -4.932 1.00 0.32 C ATOM 889 CD2 TRP A 77 10.401 2.542 -4.527 1.00 0.29 C ATOM 890 NE1 TRP A 77 10.207 0.314 -4.412 1.00 0.32 N ATOM 891 CE2 TRP A 77 11.060 1.354 -4.152 1.00 0.30 C ATOM 892 CE3 TRP A 77 11.066 3.760 -4.362 1.00 0.43 C ATOM 893 CZ2 TRP A 77 12.346 1.351 -3.620 1.00 0.38 C ATOM 894 CZ3 TRP A 77 12.343 3.756 -3.832 1.00 0.54 C ATOM 895 CH2 TRP A 77 12.972 2.558 -3.469 1.00 0.50 C ATOM 0 H TRP A 77 5.983 2.556 -4.245 1.00 0.18 H new ATOM 0 HA TRP A 77 8.245 4.123 -3.709 1.00 0.23 H new ATOM 0 HB2 TRP A 77 7.233 2.477 -5.962 1.00 0.26 H new ATOM 0 HB3 TRP A 77 8.447 3.674 -6.365 1.00 0.26 H new ATOM 0 HD1 TRP A 77 8.185 0.223 -5.222 1.00 0.32 H new ATOM 0 HE1 TRP A 77 10.406 -0.673 -4.247 1.00 0.32 H new ATOM 0 HE3 TRP A 77 10.591 4.688 -4.644 1.00 0.43 H new ATOM 0 HZ2 TRP A 77 12.832 0.429 -3.337 1.00 0.38 H new ATOM 0 HZ3 TRP A 77 12.864 4.692 -3.696 1.00 0.54 H new ATOM 0 HH2 TRP A 77 13.972 2.588 -3.062 1.00 0.50 H new ATOM 906 N ALA A 78 5.989 5.460 -5.716 1.00 0.24 N ATOM 907 CA ALA A 78 5.551 6.718 -6.310 1.00 0.27 C ATOM 908 C ALA A 78 5.662 7.835 -5.279 1.00 0.29 C ATOM 909 O ALA A 78 6.197 8.907 -5.562 1.00 0.39 O ATOM 910 CB ALA A 78 4.126 6.598 -6.831 1.00 0.27 C ATOM 0 H ALA A 78 5.338 4.684 -5.837 1.00 0.24 H new ATOM 0 HA ALA A 78 6.194 6.956 -7.157 1.00 0.27 H new ATOM 0 HB1 ALA A 78 3.818 7.547 -7.270 1.00 0.27 H new ATOM 0 HB2 ALA A 78 4.080 5.816 -7.589 1.00 0.27 H new ATOM 0 HB3 ALA A 78 3.458 6.345 -6.008 1.00 0.27 H new ATOM 916 N ALA A 79 5.186 7.554 -4.070 1.00 0.24 N ATOM 917 CA ALA A 79 5.262 8.504 -2.976 1.00 0.24 C ATOM 918 C ALA A 79 6.719 8.784 -2.665 1.00 0.25 C ATOM 919 O ALA A 79 7.132 9.934 -2.519 1.00 0.32 O ATOM 920 CB ALA A 79 4.545 7.942 -1.757 1.00 0.23 C ATOM 0 H ALA A 79 4.742 6.669 -3.827 1.00 0.24 H new ATOM 0 HA ALA A 79 4.775 9.438 -3.257 1.00 0.24 H new ATOM 0 HB1 ALA A 79 4.604 8.658 -0.938 1.00 0.23 H new ATOM 0 HB2 ALA A 79 3.499 7.758 -2.003 1.00 0.23 H new ATOM 0 HB3 ALA A 79 5.017 7.007 -1.456 1.00 0.23 H new ATOM 926 N VAL A 80 7.498 7.712 -2.585 1.00 0.21 N ATOM 927 CA VAL A 80 8.912 7.815 -2.314 1.00 0.22 C ATOM 928 C VAL A 80 9.604 8.668 -3.377 1.00 0.26 C ATOM 929 O VAL A 80 10.326 9.601 -3.051 1.00 0.31 O ATOM 930 CB VAL A 80 9.560 6.420 -2.231 1.00 0.19 C ATOM 931 CG1 VAL A 80 11.060 6.549 -2.069 1.00 0.19 C ATOM 932 CG2 VAL A 80 8.970 5.636 -1.071 1.00 0.20 C ATOM 0 H VAL A 80 7.163 6.756 -2.706 1.00 0.21 H new ATOM 0 HA VAL A 80 9.036 8.303 -1.347 1.00 0.22 H new ATOM 0 HB VAL A 80 9.354 5.882 -3.156 1.00 0.19 H new ATOM 0 HG11 VAL A 80 11.506 5.556 -2.012 1.00 0.19 H new ATOM 0 HG12 VAL A 80 11.474 7.084 -2.924 1.00 0.19 H new ATOM 0 HG13 VAL A 80 11.281 7.100 -1.155 1.00 0.19 H new ATOM 0 HG21 VAL A 80 9.436 4.652 -1.023 1.00 0.20 H new ATOM 0 HG22 VAL A 80 9.154 6.171 -0.139 1.00 0.20 H new ATOM 0 HG23 VAL A 80 7.896 5.522 -1.218 1.00 0.20 H new ATOM 942 N LYS A 81 9.378 8.355 -4.649 1.00 0.25 N ATOM 943 CA LYS A 81 9.983 9.118 -5.739 1.00 0.31 C ATOM 944 C LYS A 81 9.513 10.573 -5.724 1.00 0.40 C ATOM 945 O LYS A 81 10.137 11.445 -6.327 1.00 0.66 O ATOM 946 CB LYS A 81 9.631 8.486 -7.086 1.00 0.36 C ATOM 947 CG LYS A 81 10.060 7.034 -7.218 1.00 0.45 C ATOM 948 CD LYS A 81 9.485 6.399 -8.475 1.00 0.73 C ATOM 949 CE LYS A 81 9.915 4.948 -8.616 1.00 0.68 C ATOM 950 NZ LYS A 81 9.258 4.279 -9.775 1.00 1.55 N ATOM 0 H LYS A 81 8.784 7.583 -4.951 1.00 0.25 H new ATOM 0 HA LYS A 81 11.063 9.100 -5.597 1.00 0.31 H new ATOM 0 HB2 LYS A 81 8.553 8.551 -7.236 1.00 0.36 H new ATOM 0 HB3 LYS A 81 10.099 9.066 -7.881 1.00 0.36 H new ATOM 0 HG2 LYS A 81 11.148 6.975 -7.244 1.00 0.45 H new ATOM 0 HG3 LYS A 81 9.731 6.474 -6.342 1.00 0.45 H new ATOM 0 HD2 LYS A 81 8.397 6.455 -8.447 1.00 0.73 H new ATOM 0 HD3 LYS A 81 9.811 6.962 -9.350 1.00 0.73 H new ATOM 0 HE2 LYS A 81 10.997 4.901 -8.737 1.00 0.68 H new ATOM 0 HE3 LYS A 81 9.673 4.408 -7.701 1.00 0.68 H new ATOM 0 HZ1 LYS A 81 9.580 3.292 -9.834 1.00 1.55 H new ATOM 0 HZ2 LYS A 81 8.226 4.300 -9.649 1.00 1.55 H new ATOM 0 HZ3 LYS A 81 9.510 4.778 -10.652 1.00 1.55 H new ATOM 964 N HIS A 82 8.409 10.823 -5.028 1.00 0.32 N ATOM 965 CA HIS A 82 7.850 12.170 -4.930 1.00 0.37 C ATOM 966 C HIS A 82 8.535 12.961 -3.821 1.00 0.61 C ATOM 967 O HIS A 82 8.971 14.094 -4.026 1.00 1.20 O ATOM 968 CB HIS A 82 6.346 12.097 -4.667 1.00 0.54 C ATOM 969 CG HIS A 82 5.660 13.425 -4.738 1.00 0.67 C ATOM 970 ND1 HIS A 82 4.508 13.638 -5.465 1.00 1.21 N ATOM 971 CD2 HIS A 82 5.965 14.613 -4.165 1.00 1.16 C ATOM 972 CE1 HIS A 82 4.133 14.897 -5.336 1.00 1.10 C ATOM 973 NE2 HIS A 82 4.999 15.511 -4.551 1.00 1.00 N ATOM 0 H HIS A 82 7.882 10.111 -4.522 1.00 0.32 H new ATOM 0 HA HIS A 82 8.023 12.682 -5.876 1.00 0.37 H new ATOM 0 HB2 HIS A 82 5.891 11.423 -5.393 1.00 0.54 H new ATOM 0 HB3 HIS A 82 6.179 11.663 -3.681 1.00 0.54 H new ATOM 0 HD2 HIS A 82 6.810 14.817 -3.524 1.00 1.16 H new ATOM 0 HE1 HIS A 82 3.265 15.348 -5.795 1.00 1.10 H new ATOM 0 HE2 HIS A 82 4.958 16.492 -4.276 1.00 1.00 H new ATOM 981 N GLU A 83 8.617 12.355 -2.644 1.00 0.36 N ATOM 982 CA GLU A 83 9.243 12.992 -1.490 1.00 0.48 C ATOM 983 C GLU A 83 10.725 12.642 -1.407 1.00 0.45 C ATOM 984 O GLU A 83 11.466 13.254 -0.643 1.00 0.86 O ATOM 985 CB GLU A 83 8.528 12.568 -0.210 1.00 0.65 C ATOM 986 CG GLU A 83 7.033 12.375 -0.400 1.00 0.70 C ATOM 987 CD GLU A 83 6.207 12.912 0.755 1.00 0.99 C ATOM 988 OE1 GLU A 83 6.792 13.538 1.664 1.00 1.34 O ATOM 989 OE2 GLU A 83 4.977 12.709 0.749 1.00 1.20 O ATOM 0 H GLU A 83 8.256 11.419 -2.462 1.00 0.36 H new ATOM 0 HA GLU A 83 9.158 14.072 -1.607 1.00 0.48 H new ATOM 0 HB2 GLU A 83 8.965 11.638 0.153 1.00 0.65 H new ATOM 0 HB3 GLU A 83 8.696 13.321 0.560 1.00 0.65 H new ATOM 0 HG2 GLU A 83 6.724 12.871 -1.320 1.00 0.70 H new ATOM 0 HG3 GLU A 83 6.824 11.313 -0.524 1.00 0.70 H new ATOM 996 N TYR A 84 11.142 11.645 -2.178 1.00 0.32 N ATOM 997 CA TYR A 84 12.534 11.208 -2.183 1.00 0.35 C ATOM 998 C TYR A 84 13.050 11.010 -3.609 1.00 0.39 C ATOM 999 O TYR A 84 12.300 10.636 -4.513 1.00 0.45 O ATOM 1000 CB TYR A 84 12.683 9.923 -1.363 1.00 0.30 C ATOM 1001 CG TYR A 84 12.691 10.167 0.131 1.00 0.26 C ATOM 1002 CD1 TYR A 84 11.505 10.322 0.837 1.00 0.29 C ATOM 1003 CD2 TYR A 84 13.885 10.260 0.834 1.00 0.36 C ATOM 1004 CE1 TYR A 84 11.510 10.563 2.200 1.00 0.32 C ATOM 1005 CE2 TYR A 84 13.898 10.504 2.196 1.00 0.36 C ATOM 1006 CZ TYR A 84 12.709 10.654 2.871 1.00 0.29 C ATOM 1007 OH TYR A 84 12.718 10.897 4.226 1.00 0.36 O ATOM 0 H TYR A 84 10.535 11.122 -2.809 1.00 0.32 H new ATOM 0 HA TYR A 84 13.140 11.989 -1.724 1.00 0.35 H new ATOM 0 HB2 TYR A 84 11.866 9.245 -1.610 1.00 0.30 H new ATOM 0 HB3 TYR A 84 13.609 9.423 -1.648 1.00 0.30 H new ATOM 0 HD1 TYR A 84 10.563 10.253 0.314 1.00 0.29 H new ATOM 0 HD2 TYR A 84 14.821 10.140 0.308 1.00 0.36 H new ATOM 0 HE1 TYR A 84 10.579 10.679 2.734 1.00 0.32 H new ATOM 0 HE2 TYR A 84 14.836 10.576 2.726 1.00 0.36 H new ATOM 0 HH TYR A 84 13.644 10.931 4.546 1.00 0.36 H new ATOM 1017 N ALA A 85 14.338 11.279 -3.790 1.00 0.44 N ATOM 1018 CA ALA A 85 14.989 11.151 -5.092 1.00 0.51 C ATOM 1019 C ALA A 85 16.178 10.199 -5.034 1.00 0.64 C ATOM 1020 O ALA A 85 16.882 10.142 -4.031 1.00 0.68 O ATOM 1021 CB ALA A 85 15.453 12.518 -5.572 1.00 0.52 C ATOM 0 H ALA A 85 14.959 11.591 -3.043 1.00 0.44 H new ATOM 0 HA ALA A 85 14.261 10.739 -5.791 1.00 0.51 H new ATOM 0 HB1 ALA A 85 15.938 12.417 -6.543 1.00 0.52 H new ATOM 0 HB2 ALA A 85 14.594 13.183 -5.662 1.00 0.52 H new ATOM 0 HB3 ALA A 85 16.160 12.935 -4.855 1.00 0.52 H new ATOM 1027 N LYS A 86 16.423 9.478 -6.126 1.00 0.80 N ATOM 1028 CA LYS A 86 17.559 8.564 -6.192 1.00 1.00 C ATOM 1029 C LYS A 86 18.772 9.305 -6.735 1.00 1.41 C ATOM 1030 O LYS A 86 18.711 9.894 -7.815 1.00 1.94 O ATOM 1031 CB LYS A 86 17.251 7.355 -7.080 1.00 1.31 C ATOM 1032 CG LYS A 86 18.186 6.174 -6.856 1.00 1.31 C ATOM 1033 CD LYS A 86 17.755 4.959 -7.663 1.00 1.52 C ATOM 1034 CE LYS A 86 18.432 4.921 -9.024 1.00 2.11 C ATOM 1035 NZ LYS A 86 18.233 6.189 -9.778 1.00 3.09 N ATOM 0 H LYS A 86 15.854 9.509 -6.972 1.00 0.80 H new ATOM 0 HA LYS A 86 17.765 8.199 -5.186 1.00 1.00 H new ATOM 0 HB2 LYS A 86 16.225 7.034 -6.898 1.00 1.31 H new ATOM 0 HB3 LYS A 86 17.309 7.659 -8.125 1.00 1.31 H new ATOM 0 HG2 LYS A 86 19.202 6.455 -7.135 1.00 1.31 H new ATOM 0 HG3 LYS A 86 18.205 5.920 -5.796 1.00 1.31 H new ATOM 0 HD2 LYS A 86 17.996 4.051 -7.111 1.00 1.52 H new ATOM 0 HD3 LYS A 86 16.673 4.974 -7.795 1.00 1.52 H new ATOM 0 HE2 LYS A 86 19.499 4.739 -8.894 1.00 2.11 H new ATOM 0 HE3 LYS A 86 18.035 4.088 -9.604 1.00 2.11 H new ATOM 0 HZ1 LYS A 86 18.544 6.060 -10.762 1.00 3.09 H new ATOM 0 HZ2 LYS A 86 17.226 6.447 -9.764 1.00 3.09 H new ATOM 0 HZ3 LYS A 86 18.791 6.947 -9.336 1.00 3.09 H new ATOM 1049 N GLY A 87 19.873 9.284 -5.992 1.00 1.29 N ATOM 1050 CA GLY A 87 21.067 9.974 -6.441 1.00 1.77 C ATOM 1051 C GLY A 87 21.775 9.210 -7.534 1.00 2.25 C ATOM 1052 O GLY A 87 21.211 8.270 -8.095 1.00 2.39 O ATOM 0 H GLY A 87 19.960 8.806 -5.095 1.00 1.29 H new ATOM 0 HA2 GLY A 87 20.799 10.966 -6.805 1.00 1.77 H new ATOM 0 HA3 GLY A 87 21.744 10.116 -5.599 1.00 1.77 H new ATOM 1056 N ASP A 88 23.004 9.601 -7.856 1.00 2.65 N ATOM 1057 CA ASP A 88 23.760 8.931 -8.906 1.00 3.15 C ATOM 1058 C ASP A 88 24.130 7.497 -8.524 1.00 2.99 C ATOM 1059 O ASP A 88 25.104 6.947 -9.041 1.00 3.40 O ATOM 1060 CB ASP A 88 25.028 9.724 -9.230 1.00 3.64 C ATOM 1061 CG ASP A 88 25.912 9.932 -8.015 1.00 3.89 C ATOM 1062 OD1 ASP A 88 26.468 8.936 -7.507 1.00 4.11 O ATOM 1063 OD2 ASP A 88 26.048 11.092 -7.574 1.00 4.30 O ATOM 0 H ASP A 88 23.495 10.374 -7.407 1.00 2.65 H new ATOM 0 HA ASP A 88 23.120 8.884 -9.787 1.00 3.15 H new ATOM 0 HB2 ASP A 88 25.593 9.200 -10.000 1.00 3.64 H new ATOM 0 HB3 ASP A 88 24.750 10.694 -9.643 1.00 3.64 H new ATOM 1068 N ASP A 89 23.345 6.879 -7.641 1.00 2.50 N ATOM 1069 CA ASP A 89 23.585 5.509 -7.228 1.00 2.33 C ATOM 1070 C ASP A 89 22.242 4.814 -7.035 1.00 1.98 C ATOM 1071 O ASP A 89 21.238 5.236 -7.610 1.00 1.80 O ATOM 1072 CB ASP A 89 24.400 5.478 -5.931 1.00 2.17 C ATOM 1073 CG ASP A 89 25.591 6.416 -5.975 1.00 2.86 C ATOM 1074 OD1 ASP A 89 26.426 6.274 -6.892 1.00 3.11 O ATOM 1075 OD2 ASP A 89 25.686 7.294 -5.092 1.00 3.51 O ATOM 0 H ASP A 89 22.535 7.314 -7.200 1.00 2.50 H new ATOM 0 HA ASP A 89 24.158 4.988 -7.995 1.00 2.33 H new ATOM 0 HB2 ASP A 89 23.757 5.751 -5.094 1.00 2.17 H new ATOM 0 HB3 ASP A 89 24.748 4.461 -5.748 1.00 2.17 H new ATOM 1080 N ASP A 90 22.211 3.763 -6.232 1.00 2.01 N ATOM 1081 CA ASP A 90 20.968 3.048 -5.984 1.00 1.83 C ATOM 1082 C ASP A 90 20.408 3.401 -4.615 1.00 1.46 C ATOM 1083 O ASP A 90 19.821 2.565 -3.935 1.00 1.56 O ATOM 1084 CB ASP A 90 21.182 1.537 -6.107 1.00 2.05 C ATOM 1085 CG ASP A 90 20.660 0.984 -7.418 1.00 2.47 C ATOM 1086 OD1 ASP A 90 19.480 1.234 -7.743 1.00 2.98 O ATOM 1087 OD2 ASP A 90 21.432 0.300 -8.124 1.00 2.68 O ATOM 0 H ASP A 90 23.024 3.388 -5.744 1.00 2.01 H new ATOM 0 HA ASP A 90 20.242 3.354 -6.738 1.00 1.83 H new ATOM 0 HB2 ASP A 90 22.246 1.315 -6.020 1.00 2.05 H new ATOM 0 HB3 ASP A 90 20.683 1.034 -5.279 1.00 2.05 H new ATOM 1092 N LYS A 91 20.579 4.660 -4.234 1.00 1.26 N ATOM 1093 CA LYS A 91 20.083 5.158 -2.964 1.00 0.94 C ATOM 1094 C LYS A 91 19.193 6.367 -3.191 1.00 0.97 C ATOM 1095 O LYS A 91 19.286 7.027 -4.225 1.00 1.41 O ATOM 1096 CB LYS A 91 21.241 5.535 -2.055 1.00 1.05 C ATOM 1097 CG LYS A 91 21.672 4.416 -1.128 1.00 0.97 C ATOM 1098 CD LYS A 91 22.750 4.880 -0.159 1.00 1.26 C ATOM 1099 CE LYS A 91 24.028 5.257 -0.890 1.00 1.48 C ATOM 1100 NZ LYS A 91 25.239 4.736 -0.198 1.00 2.02 N ATOM 0 H LYS A 91 21.064 5.360 -4.796 1.00 1.26 H new ATOM 0 HA LYS A 91 19.502 4.370 -2.485 1.00 0.94 H new ATOM 0 HB2 LYS A 91 22.091 5.836 -2.668 1.00 1.05 H new ATOM 0 HB3 LYS A 91 20.956 6.401 -1.458 1.00 1.05 H new ATOM 0 HG2 LYS A 91 20.810 4.053 -0.568 1.00 0.97 H new ATOM 0 HG3 LYS A 91 22.046 3.578 -1.716 1.00 0.97 H new ATOM 0 HD2 LYS A 91 22.387 5.737 0.408 1.00 1.26 H new ATOM 0 HD3 LYS A 91 22.960 4.088 0.560 1.00 1.26 H new ATOM 0 HE2 LYS A 91 23.994 4.865 -1.906 1.00 1.48 H new ATOM 0 HE3 LYS A 91 24.094 6.342 -0.969 1.00 1.48 H new ATOM 0 HZ1 LYS A 91 26.089 5.015 -0.729 1.00 2.02 H new ATOM 0 HZ2 LYS A 91 25.286 5.130 0.763 1.00 2.02 H new ATOM 0 HZ3 LYS A 91 25.189 3.699 -0.145 1.00 2.02 H new ATOM 1114 N TRP A 92 18.322 6.647 -2.233 1.00 0.52 N ATOM 1115 CA TRP A 92 17.405 7.774 -2.354 1.00 0.45 C ATOM 1116 C TRP A 92 17.606 8.808 -1.245 1.00 0.43 C ATOM 1117 O TRP A 92 18.107 8.495 -0.168 1.00 0.52 O ATOM 1118 CB TRP A 92 15.957 7.277 -2.345 1.00 0.42 C ATOM 1119 CG TRP A 92 15.666 6.269 -3.419 1.00 0.49 C ATOM 1120 CD1 TRP A 92 16.087 4.973 -3.457 1.00 0.60 C ATOM 1121 CD2 TRP A 92 14.894 6.476 -4.609 1.00 0.53 C ATOM 1122 NE1 TRP A 92 15.625 4.358 -4.595 1.00 0.72 N ATOM 1123 CE2 TRP A 92 14.890 5.259 -5.319 1.00 0.68 C ATOM 1124 CE3 TRP A 92 14.203 7.567 -5.144 1.00 0.52 C ATOM 1125 CZ2 TRP A 92 14.223 5.105 -6.533 1.00 0.79 C ATOM 1126 CZ3 TRP A 92 13.544 7.415 -6.349 1.00 0.62 C ATOM 1127 CH2 TRP A 92 13.557 6.191 -7.031 1.00 0.75 C ATOM 0 H TRP A 92 18.230 6.114 -1.368 1.00 0.52 H new ATOM 0 HA TRP A 92 17.621 8.265 -3.303 1.00 0.45 H new ATOM 0 HB2 TRP A 92 15.739 6.835 -1.373 1.00 0.42 H new ATOM 0 HB3 TRP A 92 15.288 8.129 -2.465 1.00 0.42 H new ATOM 0 HD1 TRP A 92 16.696 4.498 -2.702 1.00 0.60 H new ATOM 0 HE1 TRP A 92 15.801 3.388 -4.858 1.00 0.72 H new ATOM 0 HE3 TRP A 92 14.184 8.513 -4.624 1.00 0.52 H new ATOM 0 HZ2 TRP A 92 14.232 4.163 -7.061 1.00 0.79 H new ATOM 0 HZ3 TRP A 92 13.010 8.253 -6.772 1.00 0.62 H new ATOM 0 HH2 TRP A 92 13.030 6.103 -7.970 1.00 0.75 H new ATOM 1138 N HIS A 93 17.193 10.042 -1.533 1.00 0.40 N ATOM 1139 CA HIS A 93 17.293 11.153 -0.591 1.00 0.48 C ATOM 1140 C HIS A 93 16.031 12.009 -0.691 1.00 0.48 C ATOM 1141 O HIS A 93 15.537 12.253 -1.788 1.00 0.46 O ATOM 1142 CB HIS A 93 18.535 11.994 -0.890 1.00 0.62 C ATOM 1143 CG HIS A 93 18.556 12.557 -2.277 1.00 0.75 C ATOM 1144 ND1 HIS A 93 18.235 13.867 -2.563 1.00 1.11 N ATOM 1145 CD2 HIS A 93 18.868 11.981 -3.464 1.00 0.83 C ATOM 1146 CE1 HIS A 93 18.346 14.074 -3.863 1.00 1.15 C ATOM 1147 NE2 HIS A 93 18.729 12.947 -4.432 1.00 0.95 N ATOM 0 H HIS A 93 16.779 10.299 -2.429 1.00 0.40 H new ATOM 0 HA HIS A 93 17.385 10.763 0.423 1.00 0.48 H new ATOM 0 HB2 HIS A 93 18.590 12.813 -0.173 1.00 0.62 H new ATOM 0 HB3 HIS A 93 19.424 11.380 -0.742 1.00 0.62 H new ATOM 0 HD2 HIS A 93 19.169 10.956 -3.620 1.00 0.83 H new ATOM 0 HE1 HIS A 93 18.156 15.007 -4.373 1.00 1.15 H new ATOM 0 HE2 HIS A 93 18.895 12.814 -5.430 1.00 0.95 H new ATOM 1155 N LYS A 94 15.479 12.425 0.446 1.00 0.49 N ATOM 1156 CA LYS A 94 14.238 13.200 0.428 1.00 0.48 C ATOM 1157 C LYS A 94 14.320 14.442 -0.440 1.00 0.49 C ATOM 1158 O LYS A 94 15.170 15.311 -0.247 1.00 0.51 O ATOM 1159 CB LYS A 94 13.776 13.603 1.822 1.00 0.58 C ATOM 1160 CG LYS A 94 12.268 13.816 1.881 1.00 0.57 C ATOM 1161 CD LYS A 94 11.821 14.292 3.250 1.00 0.75 C ATOM 1162 CE LYS A 94 10.328 14.078 3.450 1.00 0.86 C ATOM 1163 NZ LYS A 94 9.735 15.121 4.329 1.00 0.93 N ATOM 0 H LYS A 94 15.860 12.244 1.375 1.00 0.49 H new ATOM 0 HA LYS A 94 13.504 12.522 -0.008 1.00 0.48 H new ATOM 0 HB2 LYS A 94 14.062 12.831 2.537 1.00 0.58 H new ATOM 0 HB3 LYS A 94 14.284 14.519 2.122 1.00 0.58 H new ATOM 0 HG2 LYS A 94 11.974 14.547 1.128 1.00 0.57 H new ATOM 0 HG3 LYS A 94 11.759 12.884 1.636 1.00 0.57 H new ATOM 0 HD2 LYS A 94 12.374 13.756 4.022 1.00 0.75 H new ATOM 0 HD3 LYS A 94 12.057 15.350 3.365 1.00 0.75 H new ATOM 0 HE2 LYS A 94 9.826 14.089 2.483 1.00 0.86 H new ATOM 0 HE3 LYS A 94 10.157 13.094 3.887 1.00 0.86 H new ATOM 0 HZ1 LYS A 94 8.736 14.895 4.511 1.00 0.93 H new ATOM 0 HZ2 LYS A 94 10.253 15.151 5.230 1.00 0.93 H new ATOM 0 HZ3 LYS A 94 9.801 16.048 3.861 1.00 0.93 H new ATOM 1177 N LYS A 95 13.393 14.513 -1.383 1.00 0.52 N ATOM 1178 CA LYS A 95 13.279 15.631 -2.290 1.00 0.58 C ATOM 1179 C LYS A 95 12.416 16.724 -1.668 1.00 0.68 C ATOM 1180 O LYS A 95 12.645 17.916 -1.872 1.00 0.93 O ATOM 1181 CB LYS A 95 12.655 15.170 -3.592 1.00 0.56 C ATOM 1182 CG LYS A 95 13.673 14.724 -4.620 1.00 0.56 C ATOM 1183 CD LYS A 95 14.131 15.884 -5.484 1.00 0.65 C ATOM 1184 CE LYS A 95 13.421 15.887 -6.826 1.00 0.96 C ATOM 1185 NZ LYS A 95 14.219 16.579 -7.876 1.00 1.87 N ATOM 0 H LYS A 95 12.695 13.786 -1.537 1.00 0.52 H new ATOM 0 HA LYS A 95 14.274 16.031 -2.486 1.00 0.58 H new ATOM 0 HB2 LYS A 95 11.971 14.346 -3.387 1.00 0.56 H new ATOM 0 HB3 LYS A 95 12.060 15.982 -4.009 1.00 0.56 H new ATOM 0 HG2 LYS A 95 14.532 14.282 -4.116 1.00 0.56 H new ATOM 0 HG3 LYS A 95 13.240 13.947 -5.250 1.00 0.56 H new ATOM 0 HD2 LYS A 95 13.939 16.824 -4.966 1.00 0.65 H new ATOM 0 HD3 LYS A 95 15.208 15.821 -5.640 1.00 0.65 H new ATOM 0 HE2 LYS A 95 13.226 14.860 -7.136 1.00 0.96 H new ATOM 0 HE3 LYS A 95 12.453 16.378 -6.723 1.00 0.96 H new ATOM 0 HZ1 LYS A 95 13.699 16.559 -8.777 1.00 1.87 H new ATOM 0 HZ2 LYS A 95 14.383 17.566 -7.593 1.00 1.87 H new ATOM 0 HZ3 LYS A 95 15.132 16.096 -7.993 1.00 1.87 H new ATOM 1199 N SER A 96 11.423 16.285 -0.903 1.00 0.74 N ATOM 1200 CA SER A 96 10.500 17.190 -0.226 1.00 0.87 C ATOM 1201 C SER A 96 10.927 17.419 1.222 1.00 0.86 C ATOM 1202 O SER A 96 10.538 16.606 2.088 1.00 1.19 O ATOM 1203 CB SER A 96 9.079 16.624 -0.265 1.00 1.27 C ATOM 1204 OG SER A 96 8.149 17.529 0.306 1.00 1.84 O ATOM 1205 OXT SER A 96 11.650 18.406 1.477 1.00 1.65 O ATOM 0 H SER A 96 11.235 15.297 -0.735 1.00 0.74 H new ATOM 0 HA SER A 96 10.519 18.146 -0.748 1.00 0.87 H new ATOM 0 HB2 SER A 96 8.798 16.412 -1.297 1.00 1.27 H new ATOM 0 HB3 SER A 96 9.047 15.677 0.275 1.00 1.27 H new ATOM 0 HG SER A 96 7.249 17.142 0.266 1.00 1.84 H new TER 1211 SER A 96