USER MOD reduce.3.24.130724 H: found=0, std=0, add=590, rem=0, adj=18 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 56 TYR OH : rot -15:sc= 0.355 USER MOD Set 1.2: A 67 SER OG : rot -88:sc= 0.0629 USER MOD Set 1.3: A 71 THR OG1 : rot 158:sc= 1.42 USER MOD Set 2.1: A 51 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 40 HIS : no HD1:sc= -0.14 X(o=-0.14,f=-0.27) USER MOD Set 3.2: A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 23 TYR OH : rot 150:sc= -0.729 USER MOD Set 4.2: A 45 TYR OH : rot 1:sc= 0.601 USER MOD Set 4.3: A 73 HIS : no HE2:sc= -4.63! K(o=-4.8!,f=-3.3) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.251 USER MOD Single : A 26 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.027) USER MOD Single : A 27 SER OG : rot 180:sc= 0.0206 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 171:sc= 0.957 (180deg=0.891) USER MOD Single : A 35 HIS : no HD1:sc= -0.0318 X(o=-0.032,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.505 K(o=-0.51,f=-3.7!) USER MOD Single : A 46 LYS NZ :NH3+ -162:sc= -0.0144 (180deg=-0.173) USER MOD Single : A 50 ASN : amide:sc= -2.18 K(o=-2.2,f=-5.6!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ -166:sc= -0.24 (180deg=-0.533) USER MOD Single : A 74 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.442) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 HIS : no HD1:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 84 TYR OH : rot 180:sc= -1.18 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HIS : no HD1:sc= -1.72 K(o=-1.7,f=-0.66) USER MOD Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 SER OG : rot -38:sc= 0.00723 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 22 1.472 -5.960 4.211 1.00 0.68 N ATOM 2 CA PRO A 22 2.838 -6.484 4.218 1.00 0.81 C ATOM 3 C PRO A 22 3.763 -5.681 5.129 1.00 0.62 C ATOM 4 O PRO A 22 4.830 -6.155 5.521 1.00 0.76 O ATOM 5 CB PRO A 22 3.289 -6.351 2.755 1.00 0.95 C ATOM 6 CG PRO A 22 2.042 -6.088 1.986 1.00 0.89 C ATOM 7 CD PRO A 22 1.135 -5.355 2.922 1.00 0.64 C ATOM 0 HA PRO A 22 2.874 -7.505 4.597 1.00 0.81 H new ATOM 0 HB2 PRO A 22 4.004 -5.537 2.636 1.00 0.95 H new ATOM 0 HB3 PRO A 22 3.780 -7.261 2.410 1.00 0.95 H new ATOM 0 HG2 PRO A 22 2.249 -5.494 1.096 1.00 0.89 H new ATOM 0 HG3 PRO A 22 1.587 -7.019 1.649 1.00 0.89 H new ATOM 0 HD2 PRO A 22 1.322 -4.281 2.914 1.00 0.64 H new ATOM 0 HD3 PRO A 22 0.085 -5.497 2.667 1.00 0.64 H new ATOM 15 N TYR A 23 3.345 -4.465 5.467 1.00 0.49 N ATOM 16 CA TYR A 23 4.128 -3.594 6.336 1.00 0.51 C ATOM 17 C TYR A 23 3.371 -3.312 7.629 1.00 0.77 C ATOM 18 O TYR A 23 2.150 -3.153 7.615 1.00 1.47 O ATOM 19 CB TYR A 23 4.445 -2.289 5.618 1.00 0.50 C ATOM 20 CG TYR A 23 5.098 -2.498 4.275 1.00 0.32 C ATOM 21 CD1 TYR A 23 6.006 -3.531 4.083 1.00 0.40 C ATOM 22 CD2 TYR A 23 4.799 -1.672 3.200 1.00 0.42 C ATOM 23 CE1 TYR A 23 6.599 -3.734 2.856 1.00 0.38 C ATOM 24 CE2 TYR A 23 5.391 -1.870 1.967 1.00 0.49 C ATOM 25 CZ TYR A 23 6.289 -2.902 1.800 1.00 0.32 C ATOM 26 OH TYR A 23 6.881 -3.101 0.573 1.00 0.58 O ATOM 0 H TYR A 23 2.464 -4.059 5.150 1.00 0.49 H new ATOM 0 HA TYR A 23 5.062 -4.097 6.584 1.00 0.51 H new ATOM 0 HB2 TYR A 23 3.524 -1.722 5.483 1.00 0.50 H new ATOM 0 HB3 TYR A 23 5.102 -1.686 6.245 1.00 0.50 H new ATOM 0 HD1 TYR A 23 6.251 -4.185 4.907 1.00 0.40 H new ATOM 0 HD2 TYR A 23 4.094 -0.864 3.329 1.00 0.42 H new ATOM 0 HE1 TYR A 23 7.304 -4.541 2.721 1.00 0.38 H new ATOM 0 HE2 TYR A 23 5.151 -1.220 1.139 1.00 0.49 H new ATOM 0 HH TYR A 23 6.272 -2.806 -0.136 1.00 0.58 H new ATOM 36 N LYS A 24 4.087 -3.272 8.750 1.00 0.58 N ATOM 37 CA LYS A 24 3.445 -3.033 10.037 1.00 0.74 C ATOM 38 C LYS A 24 3.865 -1.707 10.668 1.00 0.46 C ATOM 39 O LYS A 24 3.019 -0.967 11.171 1.00 0.48 O ATOM 40 CB LYS A 24 3.737 -4.185 10.991 1.00 1.13 C ATOM 41 CG LYS A 24 3.167 -5.507 10.508 1.00 1.69 C ATOM 42 CD LYS A 24 1.650 -5.460 10.394 1.00 2.10 C ATOM 43 CE LYS A 24 0.988 -5.359 11.761 1.00 2.94 C ATOM 44 NZ LYS A 24 0.310 -4.048 11.959 1.00 3.49 N ATOM 0 H LYS A 24 5.098 -3.400 8.793 1.00 0.58 H new ATOM 0 HA LYS A 24 2.373 -2.972 9.852 1.00 0.74 H new ATOM 0 HB2 LYS A 24 4.815 -4.283 11.116 1.00 1.13 H new ATOM 0 HB3 LYS A 24 3.323 -3.952 11.972 1.00 1.13 H new ATOM 0 HG2 LYS A 24 3.597 -5.755 9.538 1.00 1.69 H new ATOM 0 HG3 LYS A 24 3.455 -6.301 11.197 1.00 1.69 H new ATOM 0 HD2 LYS A 24 1.357 -4.606 9.783 1.00 2.10 H new ATOM 0 HD3 LYS A 24 1.295 -6.355 9.882 1.00 2.10 H new ATOM 0 HE2 LYS A 24 0.261 -6.163 11.871 1.00 2.94 H new ATOM 0 HE3 LYS A 24 1.739 -5.499 12.538 1.00 2.94 H new ATOM 0 HZ1 LYS A 24 -0.127 -4.022 12.902 1.00 3.49 H new ATOM 0 HZ2 LYS A 24 1.008 -3.281 11.880 1.00 3.49 H new ATOM 0 HZ3 LYS A 24 -0.425 -3.924 11.234 1.00 3.49 H new ATOM 58 N THR A 25 5.161 -1.390 10.637 1.00 0.51 N ATOM 59 CA THR A 25 5.643 -0.134 11.210 1.00 0.54 C ATOM 60 C THR A 25 6.450 0.665 10.185 1.00 0.71 C ATOM 61 O THR A 25 6.112 1.803 9.860 1.00 1.50 O ATOM 62 CB THR A 25 6.489 -0.406 12.453 1.00 0.71 C ATOM 63 OG1 THR A 25 7.714 -1.023 12.103 1.00 0.98 O ATOM 64 CG2 THR A 25 5.791 -1.297 13.457 1.00 0.57 C ATOM 0 H THR A 25 5.887 -1.978 10.227 1.00 0.51 H new ATOM 0 HA THR A 25 4.775 0.460 11.497 1.00 0.54 H new ATOM 0 HB THR A 25 6.661 0.568 12.910 1.00 0.71 H new ATOM 0 HG1 THR A 25 8.241 -1.187 12.913 1.00 0.98 H new ATOM 0 HG21 THR A 25 6.441 -1.454 14.318 1.00 0.57 H new ATOM 0 HG22 THR A 25 4.866 -0.822 13.783 1.00 0.57 H new ATOM 0 HG23 THR A 25 5.563 -2.257 12.994 1.00 0.57 H new ATOM 72 N LYS A 26 7.524 0.054 9.691 1.00 0.34 N ATOM 73 CA LYS A 26 8.401 0.685 8.705 1.00 0.34 C ATOM 74 C LYS A 26 9.513 -0.278 8.312 1.00 0.39 C ATOM 75 O LYS A 26 9.747 -0.524 7.130 1.00 0.42 O ATOM 76 CB LYS A 26 9.000 1.982 9.260 1.00 0.42 C ATOM 77 CG LYS A 26 9.547 2.915 8.196 1.00 0.66 C ATOM 78 CD LYS A 26 9.504 4.362 8.665 1.00 0.83 C ATOM 79 CE LYS A 26 10.415 4.586 9.862 1.00 0.99 C ATOM 80 NZ LYS A 26 9.652 4.638 11.140 1.00 1.34 N ATOM 0 H LYS A 26 7.811 -0.887 9.960 1.00 0.34 H new ATOM 0 HA LYS A 26 7.810 0.932 7.823 1.00 0.34 H new ATOM 0 HB2 LYS A 26 8.235 2.508 9.831 1.00 0.42 H new ATOM 0 HB3 LYS A 26 9.801 1.732 9.955 1.00 0.42 H new ATOM 0 HG2 LYS A 26 10.573 2.637 7.956 1.00 0.66 H new ATOM 0 HG3 LYS A 26 8.966 2.808 7.280 1.00 0.66 H new ATOM 0 HD2 LYS A 26 9.805 5.019 7.849 1.00 0.83 H new ATOM 0 HD3 LYS A 26 8.481 4.630 8.930 1.00 0.83 H new ATOM 0 HE2 LYS A 26 11.152 3.785 9.912 1.00 0.99 H new ATOM 0 HE3 LYS A 26 10.965 5.518 9.730 1.00 0.99 H new ATOM 0 HZ1 LYS A 26 10.291 4.909 11.915 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 8.888 5.339 11.060 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 9.244 3.702 11.339 1.00 1.34 H new ATOM 94 N SER A 27 10.186 -0.837 9.315 1.00 0.45 N ATOM 95 CA SER A 27 11.260 -1.793 9.072 1.00 0.54 C ATOM 96 C SER A 27 10.732 -3.002 8.302 1.00 0.50 C ATOM 97 O SER A 27 11.498 -3.745 7.689 1.00 0.52 O ATOM 98 CB SER A 27 11.887 -2.242 10.394 1.00 0.66 C ATOM 99 OG SER A 27 10.894 -2.473 11.379 1.00 1.66 O ATOM 0 H SER A 27 10.006 -0.644 10.300 1.00 0.45 H new ATOM 0 HA SER A 27 12.027 -1.303 8.472 1.00 0.54 H new ATOM 0 HB2 SER A 27 12.464 -3.153 10.235 1.00 0.66 H new ATOM 0 HB3 SER A 27 12.583 -1.481 10.747 1.00 0.66 H new ATOM 0 HG SER A 27 11.321 -2.760 12.213 1.00 1.66 H new ATOM 105 N ASP A 28 9.413 -3.186 8.332 1.00 0.49 N ATOM 106 CA ASP A 28 8.776 -4.291 7.626 1.00 0.49 C ATOM 107 C ASP A 28 8.988 -4.160 6.125 1.00 0.48 C ATOM 108 O ASP A 28 8.863 -5.133 5.383 1.00 0.66 O ATOM 109 CB ASP A 28 7.281 -4.322 7.943 1.00 0.50 C ATOM 110 CG ASP A 28 7.000 -4.799 9.355 1.00 1.20 C ATOM 111 OD1 ASP A 28 6.930 -6.029 9.563 1.00 1.58 O ATOM 112 OD2 ASP A 28 6.854 -3.942 10.252 1.00 1.87 O ATOM 0 H ASP A 28 8.766 -2.582 8.839 1.00 0.49 H new ATOM 0 HA ASP A 28 9.231 -5.224 7.960 1.00 0.49 H new ATOM 0 HB2 ASP A 28 6.863 -3.324 7.809 1.00 0.50 H new ATOM 0 HB3 ASP A 28 6.775 -4.977 7.234 1.00 0.50 H new ATOM 117 N LEU A 29 9.307 -2.947 5.681 1.00 0.42 N ATOM 118 CA LEU A 29 9.534 -2.687 4.268 1.00 0.42 C ATOM 119 C LEU A 29 10.600 -3.615 3.698 1.00 0.51 C ATOM 120 O LEU A 29 11.375 -4.219 4.440 1.00 0.59 O ATOM 121 CB LEU A 29 9.940 -1.230 4.061 1.00 0.40 C ATOM 122 CG LEU A 29 8.839 -0.216 4.366 1.00 0.30 C ATOM 123 CD1 LEU A 29 9.389 1.198 4.340 1.00 0.24 C ATOM 124 CD2 LEU A 29 7.692 -0.364 3.380 1.00 0.34 C ATOM 0 H LEU A 29 9.413 -2.130 6.282 1.00 0.42 H new ATOM 0 HA LEU A 29 8.602 -2.879 3.736 1.00 0.42 H new ATOM 0 HB2 LEU A 29 10.801 -1.013 4.693 1.00 0.40 H new ATOM 0 HB3 LEU A 29 10.261 -1.099 3.028 1.00 0.40 H new ATOM 0 HG LEU A 29 8.459 -0.414 5.368 1.00 0.30 H new ATOM 0 HD11 LEU A 29 8.588 1.904 4.560 1.00 0.24 H new ATOM 0 HD12 LEU A 29 10.175 1.296 5.089 1.00 0.24 H new ATOM 0 HD13 LEU A 29 9.799 1.411 3.353 1.00 0.24 H new ATOM 0 HD21 LEU A 29 6.916 0.366 3.612 1.00 0.34 H new ATOM 0 HD22 LEU A 29 8.058 -0.195 2.367 1.00 0.34 H new ATOM 0 HD23 LEU A 29 7.277 -1.369 3.453 1.00 0.34 H new ATOM 136 N PRO A 30 10.641 -3.751 2.363 1.00 0.50 N ATOM 137 CA PRO A 30 11.599 -4.621 1.681 1.00 0.55 C ATOM 138 C PRO A 30 13.036 -4.144 1.830 1.00 0.57 C ATOM 139 O PRO A 30 13.317 -2.946 1.794 1.00 0.98 O ATOM 140 CB PRO A 30 11.169 -4.551 0.211 1.00 0.53 C ATOM 141 CG PRO A 30 9.791 -4.003 0.233 1.00 0.58 C ATOM 142 CD PRO A 30 9.745 -3.084 1.411 1.00 0.48 C ATOM 0 HA PRO A 30 11.589 -5.628 2.098 1.00 0.55 H new ATOM 0 HB2 PRO A 30 11.838 -3.911 -0.365 1.00 0.53 H new ATOM 0 HB3 PRO A 30 11.193 -5.537 -0.253 1.00 0.53 H new ATOM 0 HG2 PRO A 30 9.566 -3.469 -0.690 1.00 0.58 H new ATOM 0 HG3 PRO A 30 9.053 -4.800 0.328 1.00 0.58 H new ATOM 0 HD2 PRO A 30 10.092 -2.082 1.159 1.00 0.48 H new ATOM 0 HD3 PRO A 30 8.735 -2.981 1.807 1.00 0.48 H new ATOM 150 N GLU A 31 13.947 -5.096 1.999 1.00 0.57 N ATOM 151 CA GLU A 31 15.361 -4.778 2.151 1.00 0.53 C ATOM 152 C GLU A 31 15.814 -3.811 1.058 1.00 0.32 C ATOM 153 O GLU A 31 16.443 -2.797 1.345 1.00 0.55 O ATOM 154 CB GLU A 31 16.202 -6.056 2.124 1.00 0.67 C ATOM 155 CG GLU A 31 16.022 -6.886 0.865 1.00 1.21 C ATOM 156 CD GLU A 31 15.857 -8.364 1.159 1.00 2.01 C ATOM 157 OE1 GLU A 31 15.187 -8.699 2.159 1.00 2.85 O ATOM 158 OE2 GLU A 31 16.395 -9.186 0.388 1.00 2.34 O ATOM 0 H GLU A 31 13.732 -6.092 2.034 1.00 0.57 H new ATOM 0 HA GLU A 31 15.504 -4.293 3.117 1.00 0.53 H new ATOM 0 HB2 GLU A 31 17.254 -5.789 2.224 1.00 0.67 H new ATOM 0 HB3 GLU A 31 15.945 -6.667 2.990 1.00 0.67 H new ATOM 0 HG2 GLU A 31 15.148 -6.528 0.320 1.00 1.21 H new ATOM 0 HG3 GLU A 31 16.884 -6.743 0.214 1.00 1.21 H new ATOM 165 N SER A 32 15.469 -4.115 -0.191 1.00 0.22 N ATOM 166 CA SER A 32 15.828 -3.256 -1.317 1.00 0.47 C ATOM 167 C SER A 32 15.210 -1.868 -1.164 1.00 0.72 C ATOM 168 O SER A 32 15.632 -0.916 -1.818 1.00 1.38 O ATOM 169 CB SER A 32 15.365 -3.879 -2.630 1.00 0.58 C ATOM 170 OG SER A 32 14.015 -4.300 -2.548 1.00 1.23 O ATOM 0 H SER A 32 14.942 -4.949 -0.449 1.00 0.22 H new ATOM 0 HA SER A 32 16.913 -3.157 -1.328 1.00 0.47 H new ATOM 0 HB2 SER A 32 15.475 -3.155 -3.438 1.00 0.58 H new ATOM 0 HB3 SER A 32 16.000 -4.730 -2.876 1.00 0.58 H new ATOM 0 HG SER A 32 13.743 -4.694 -3.403 1.00 1.23 H new ATOM 176 N VAL A 33 14.223 -1.764 -0.283 1.00 0.25 N ATOM 177 CA VAL A 33 13.560 -0.499 -0.024 1.00 0.32 C ATOM 178 C VAL A 33 14.255 0.213 1.132 1.00 0.34 C ATOM 179 O VAL A 33 14.650 1.373 1.021 1.00 0.45 O ATOM 180 CB VAL A 33 12.062 -0.712 0.297 1.00 0.36 C ATOM 181 CG1 VAL A 33 11.390 0.589 0.716 1.00 0.38 C ATOM 182 CG2 VAL A 33 11.349 -1.323 -0.902 1.00 0.48 C ATOM 0 H VAL A 33 13.865 -2.546 0.265 1.00 0.25 H new ATOM 0 HA VAL A 33 13.624 0.118 -0.920 1.00 0.32 H new ATOM 0 HB VAL A 33 11.993 -1.402 1.138 1.00 0.36 H new ATOM 0 HG11 VAL A 33 10.339 0.402 0.934 1.00 0.38 H new ATOM 0 HG12 VAL A 33 11.881 0.982 1.607 1.00 0.38 H new ATOM 0 HG13 VAL A 33 11.469 1.316 -0.092 1.00 0.38 H new ATOM 0 HG21 VAL A 33 10.295 -1.468 -0.664 1.00 0.48 H new ATOM 0 HG22 VAL A 33 11.439 -0.654 -1.758 1.00 0.48 H new ATOM 0 HG23 VAL A 33 11.802 -2.284 -1.144 1.00 0.48 H new ATOM 192 N LYS A 34 14.398 -0.497 2.244 1.00 0.34 N ATOM 193 CA LYS A 34 15.045 0.048 3.431 1.00 0.41 C ATOM 194 C LYS A 34 16.540 0.287 3.184 1.00 0.40 C ATOM 195 O LYS A 34 17.145 1.165 3.801 1.00 0.42 O ATOM 196 CB LYS A 34 14.879 -0.917 4.601 1.00 0.42 C ATOM 197 CG LYS A 34 13.429 -1.184 4.968 1.00 0.44 C ATOM 198 CD LYS A 34 13.321 -2.107 6.171 1.00 0.59 C ATOM 199 CE LYS A 34 14.005 -3.444 5.920 1.00 0.66 C ATOM 200 NZ LYS A 34 14.185 -4.224 7.176 1.00 1.25 N ATOM 0 H LYS A 34 14.072 -1.458 2.349 1.00 0.34 H new ATOM 0 HA LYS A 34 14.572 1.002 3.665 1.00 0.41 H new ATOM 0 HB2 LYS A 34 15.362 -1.862 4.353 1.00 0.42 H new ATOM 0 HB3 LYS A 34 15.397 -0.513 5.471 1.00 0.42 H new ATOM 0 HG2 LYS A 34 12.928 -0.241 5.185 1.00 0.44 H new ATOM 0 HG3 LYS A 34 12.913 -1.630 4.118 1.00 0.44 H new ATOM 0 HD2 LYS A 34 13.770 -1.626 7.040 1.00 0.59 H new ATOM 0 HD3 LYS A 34 12.270 -2.275 6.407 1.00 0.59 H new ATOM 0 HE2 LYS A 34 13.414 -4.026 5.213 1.00 0.66 H new ATOM 0 HE3 LYS A 34 14.977 -3.273 5.457 1.00 0.66 H new ATOM 0 HZ1 LYS A 34 14.512 -5.184 6.945 1.00 1.25 H new ATOM 0 HZ2 LYS A 34 14.890 -3.754 7.779 1.00 1.25 H new ATOM 0 HZ3 LYS A 34 13.279 -4.280 7.683 1.00 1.25 H new ATOM 214 N HIS A 35 17.131 -0.506 2.285 1.00 0.40 N ATOM 215 CA HIS A 35 18.558 -0.388 1.960 1.00 0.41 C ATOM 216 C HIS A 35 18.805 0.719 0.940 1.00 0.40 C ATOM 217 O HIS A 35 19.829 0.729 0.257 1.00 0.41 O ATOM 218 CB HIS A 35 19.099 -1.716 1.420 1.00 0.44 C ATOM 219 CG HIS A 35 20.068 -2.389 2.340 1.00 0.61 C ATOM 220 ND1 HIS A 35 21.276 -2.903 1.919 1.00 1.14 N ATOM 221 CD2 HIS A 35 20.001 -2.636 3.670 1.00 1.10 C ATOM 222 CE1 HIS A 35 21.909 -3.439 2.946 1.00 1.14 C ATOM 223 NE2 HIS A 35 21.157 -3.289 4.020 1.00 1.04 N ATOM 0 H HIS A 35 16.644 -1.238 1.768 1.00 0.40 H new ATOM 0 HA HIS A 35 19.084 -0.133 2.880 1.00 0.41 H new ATOM 0 HB2 HIS A 35 18.263 -2.389 1.232 1.00 0.44 H new ATOM 0 HB3 HIS A 35 19.586 -1.537 0.461 1.00 0.44 H new ATOM 0 HD2 HIS A 35 19.190 -2.369 4.331 1.00 1.10 H new ATOM 0 HE1 HIS A 35 22.876 -3.918 2.913 1.00 1.14 H new ATOM 0 HE2 HIS A 35 21.396 -3.607 4.959 1.00 1.04 H new ATOM 231 N VAL A 36 17.860 1.636 0.833 1.00 0.40 N ATOM 232 CA VAL A 36 17.955 2.734 -0.112 1.00 0.42 C ATOM 233 C VAL A 36 17.197 3.949 0.408 1.00 0.41 C ATOM 234 O VAL A 36 17.572 5.090 0.134 1.00 0.54 O ATOM 235 CB VAL A 36 17.381 2.312 -1.475 1.00 0.45 C ATOM 236 CG1 VAL A 36 18.272 1.267 -2.123 1.00 0.62 C ATOM 237 CG2 VAL A 36 15.972 1.769 -1.301 1.00 0.49 C ATOM 0 H VAL A 36 17.009 1.641 1.396 1.00 0.40 H new ATOM 0 HA VAL A 36 19.006 2.996 -0.231 1.00 0.42 H new ATOM 0 HB VAL A 36 17.344 3.186 -2.125 1.00 0.45 H new ATOM 0 HG11 VAL A 36 17.853 0.978 -3.087 1.00 0.62 H new ATOM 0 HG12 VAL A 36 19.270 1.680 -2.271 1.00 0.62 H new ATOM 0 HG13 VAL A 36 18.334 0.391 -1.477 1.00 0.62 H new ATOM 0 HG21 VAL A 36 15.574 1.473 -2.271 1.00 0.49 H new ATOM 0 HG22 VAL A 36 15.995 0.904 -0.639 1.00 0.49 H new ATOM 0 HG23 VAL A 36 15.336 2.541 -0.868 1.00 0.49 H new ATOM 247 N LEU A 37 16.135 3.697 1.167 1.00 0.29 N ATOM 248 CA LEU A 37 15.338 4.768 1.731 1.00 0.27 C ATOM 249 C LEU A 37 15.993 5.336 2.979 1.00 0.33 C ATOM 250 O LEU A 37 16.415 4.610 3.877 1.00 0.43 O ATOM 251 CB LEU A 37 13.921 4.286 2.031 1.00 0.27 C ATOM 252 CG LEU A 37 12.858 4.712 1.015 1.00 0.24 C ATOM 253 CD1 LEU A 37 13.483 5.081 -0.323 1.00 0.25 C ATOM 254 CD2 LEU A 37 11.827 3.619 0.842 1.00 0.31 C ATOM 0 H LEU A 37 15.811 2.759 1.403 1.00 0.29 H new ATOM 0 HA LEU A 37 15.276 5.568 0.993 1.00 0.27 H new ATOM 0 HB2 LEU A 37 13.929 3.198 2.089 1.00 0.27 H new ATOM 0 HB3 LEU A 37 13.629 4.655 3.014 1.00 0.27 H new ATOM 0 HG LEU A 37 12.361 5.602 1.402 1.00 0.24 H new ATOM 0 HD11 LEU A 37 12.700 5.378 -1.021 1.00 0.25 H new ATOM 0 HD12 LEU A 37 14.179 5.909 -0.184 1.00 0.25 H new ATOM 0 HD13 LEU A 37 14.019 4.221 -0.724 1.00 0.25 H new ATOM 0 HD21 LEU A 37 11.078 3.937 0.117 1.00 0.31 H new ATOM 0 HD22 LEU A 37 12.315 2.712 0.486 1.00 0.31 H new ATOM 0 HD23 LEU A 37 11.344 3.420 1.799 1.00 0.31 H new ATOM 266 N PRO A 38 16.098 6.662 3.010 1.00 0.33 N ATOM 267 CA PRO A 38 16.722 7.410 4.109 1.00 0.43 C ATOM 268 C PRO A 38 16.095 7.126 5.475 1.00 0.48 C ATOM 269 O PRO A 38 16.649 6.362 6.265 1.00 1.04 O ATOM 270 CB PRO A 38 16.515 8.868 3.681 1.00 0.44 C ATOM 271 CG PRO A 38 16.402 8.792 2.199 1.00 0.40 C ATOM 272 CD PRO A 38 15.630 7.550 1.937 1.00 0.29 C ATOM 0 HA PRO A 38 17.767 7.135 4.254 1.00 0.43 H new ATOM 0 HB2 PRO A 38 15.617 9.292 4.129 1.00 0.44 H new ATOM 0 HB3 PRO A 38 17.351 9.497 3.986 1.00 0.44 H new ATOM 0 HG2 PRO A 38 15.891 9.667 1.796 1.00 0.40 H new ATOM 0 HG3 PRO A 38 17.385 8.753 1.729 1.00 0.40 H new ATOM 0 HD2 PRO A 38 14.555 7.720 1.989 1.00 0.29 H new ATOM 0 HD3 PRO A 38 15.840 7.141 0.949 1.00 0.29 H new ATOM 280 N SER A 39 14.949 7.740 5.763 1.00 0.48 N ATOM 281 CA SER A 39 14.283 7.532 7.046 1.00 0.47 C ATOM 282 C SER A 39 12.773 7.708 6.921 1.00 0.40 C ATOM 283 O SER A 39 12.022 6.734 6.977 1.00 0.47 O ATOM 284 CB SER A 39 14.836 8.501 8.096 1.00 0.55 C ATOM 285 OG SER A 39 14.753 7.945 9.398 1.00 1.37 O ATOM 0 H SER A 39 14.466 8.380 5.132 1.00 0.48 H new ATOM 0 HA SER A 39 14.482 6.508 7.362 1.00 0.47 H new ATOM 0 HB2 SER A 39 15.874 8.739 7.864 1.00 0.55 H new ATOM 0 HB3 SER A 39 14.279 9.437 8.061 1.00 0.55 H new ATOM 0 HG SER A 39 15.114 8.582 10.049 1.00 1.37 H new ATOM 291 N HIS A 40 12.332 8.949 6.745 1.00 0.30 N ATOM 292 CA HIS A 40 10.908 9.231 6.606 1.00 0.27 C ATOM 293 C HIS A 40 10.377 8.700 5.277 1.00 0.21 C ATOM 294 O HIS A 40 9.169 8.657 5.063 1.00 0.23 O ATOM 295 CB HIS A 40 10.638 10.734 6.724 1.00 0.29 C ATOM 296 CG HIS A 40 9.184 11.084 6.648 1.00 0.33 C ATOM 297 ND1 HIS A 40 8.230 10.523 7.470 1.00 1.01 N ATOM 298 CD2 HIS A 40 8.521 11.943 5.839 1.00 0.87 C ATOM 299 CE1 HIS A 40 7.043 11.021 7.170 1.00 0.79 C ATOM 300 NE2 HIS A 40 7.193 11.885 6.183 1.00 0.57 N ATOM 0 H HIS A 40 12.935 9.770 6.695 1.00 0.30 H new ATOM 0 HA HIS A 40 10.384 8.721 7.415 1.00 0.27 H new ATOM 0 HB2 HIS A 40 11.042 11.095 7.670 1.00 0.29 H new ATOM 0 HB3 HIS A 40 11.172 11.255 5.929 1.00 0.29 H new ATOM 0 HD2 HIS A 40 8.956 12.560 5.066 1.00 0.87 H new ATOM 0 HE1 HIS A 40 6.110 10.765 7.650 1.00 0.79 H new ATOM 0 HE2 HIS A 40 6.444 12.422 5.747 1.00 0.57 H new ATOM 308 N ALA A 41 11.281 8.277 4.394 1.00 0.17 N ATOM 309 CA ALA A 41 10.884 7.739 3.100 1.00 0.15 C ATOM 310 C ALA A 41 10.210 6.386 3.274 1.00 0.16 C ATOM 311 O ALA A 41 9.355 5.998 2.479 1.00 0.32 O ATOM 312 CB ALA A 41 12.090 7.617 2.182 1.00 0.22 C ATOM 0 H ALA A 41 12.288 8.298 4.553 1.00 0.17 H new ATOM 0 HA ALA A 41 10.171 8.426 2.643 1.00 0.15 H new ATOM 0 HB1 ALA A 41 11.775 7.213 1.220 1.00 0.22 H new ATOM 0 HB2 ALA A 41 12.536 8.601 2.035 1.00 0.22 H new ATOM 0 HB3 ALA A 41 12.824 6.949 2.633 1.00 0.22 H new ATOM 318 N GLN A 42 10.587 5.682 4.336 1.00 0.10 N ATOM 319 CA GLN A 42 10.003 4.385 4.636 1.00 0.10 C ATOM 320 C GLN A 42 8.594 4.577 5.166 1.00 0.13 C ATOM 321 O GLN A 42 7.666 3.873 4.768 1.00 0.16 O ATOM 322 CB GLN A 42 10.883 3.647 5.644 1.00 0.13 C ATOM 323 CG GLN A 42 12.316 3.537 5.166 1.00 0.14 C ATOM 324 CD GLN A 42 13.320 4.055 6.178 1.00 0.16 C ATOM 325 OE1 GLN A 42 12.981 4.307 7.334 1.00 0.19 O ATOM 326 NE2 GLN A 42 14.564 4.213 5.744 1.00 0.23 N ATOM 0 H GLN A 42 11.295 5.990 5.002 1.00 0.10 H new ATOM 0 HA GLN A 42 9.948 3.781 3.731 1.00 0.10 H new ATOM 0 HB2 GLN A 42 10.858 4.170 6.600 1.00 0.13 H new ATOM 0 HB3 GLN A 42 10.480 2.649 5.816 1.00 0.13 H new ATOM 0 HG2 GLN A 42 12.539 2.494 4.942 1.00 0.14 H new ATOM 0 HG3 GLN A 42 12.426 4.094 4.235 1.00 0.14 H new ATOM 0 HE21 GLN A 42 14.799 3.991 4.777 1.00 0.23 H new ATOM 0 HE22 GLN A 42 15.286 4.556 6.378 1.00 0.23 H new ATOM 335 N ASP A 43 8.428 5.579 6.027 1.00 0.16 N ATOM 336 CA ASP A 43 7.113 5.904 6.555 1.00 0.22 C ATOM 337 C ASP A 43 6.232 6.308 5.384 1.00 0.20 C ATOM 338 O ASP A 43 5.071 5.917 5.284 1.00 0.23 O ATOM 339 CB ASP A 43 7.211 7.039 7.578 1.00 0.27 C ATOM 340 CG ASP A 43 6.087 7.001 8.595 1.00 0.32 C ATOM 341 OD1 ASP A 43 4.917 7.179 8.195 1.00 0.59 O ATOM 342 OD2 ASP A 43 6.379 6.794 9.792 1.00 0.61 O ATOM 0 H ASP A 43 9.183 6.173 6.369 1.00 0.16 H new ATOM 0 HA ASP A 43 6.685 5.042 7.067 1.00 0.22 H new ATOM 0 HB2 ASP A 43 8.168 6.976 8.096 1.00 0.27 H new ATOM 0 HB3 ASP A 43 7.193 7.996 7.057 1.00 0.27 H new ATOM 347 N ILE A 44 6.833 7.064 4.472 1.00 0.18 N ATOM 348 CA ILE A 44 6.159 7.501 3.261 1.00 0.16 C ATOM 349 C ILE A 44 5.818 6.279 2.426 1.00 0.14 C ATOM 350 O ILE A 44 4.667 6.056 2.051 1.00 0.16 O ATOM 351 CB ILE A 44 7.067 8.442 2.440 1.00 0.16 C ATOM 352 CG1 ILE A 44 7.238 9.764 3.181 1.00 0.22 C ATOM 353 CG2 ILE A 44 6.496 8.684 1.041 1.00 0.17 C ATOM 354 CD1 ILE A 44 8.035 10.792 2.411 1.00 0.26 C ATOM 0 H ILE A 44 7.797 7.388 4.553 1.00 0.18 H new ATOM 0 HA ILE A 44 5.254 8.044 3.533 1.00 0.16 H new ATOM 0 HB ILE A 44 8.040 7.966 2.321 1.00 0.16 H new ATOM 0 HG12 ILE A 44 6.254 10.174 3.406 1.00 0.22 H new ATOM 0 HG13 ILE A 44 7.730 9.575 4.135 1.00 0.22 H new ATOM 0 HG21 ILE A 44 7.158 9.350 0.488 1.00 0.17 H new ATOM 0 HG22 ILE A 44 6.413 7.734 0.513 1.00 0.17 H new ATOM 0 HG23 ILE A 44 5.510 9.140 1.125 1.00 0.17 H new ATOM 0 HD11 ILE A 44 8.115 11.706 3.000 1.00 0.26 H new ATOM 0 HD12 ILE A 44 9.032 10.402 2.208 1.00 0.26 H new ATOM 0 HD13 ILE A 44 7.533 11.011 1.469 1.00 0.26 H new ATOM 366 N TYR A 45 6.845 5.490 2.160 1.00 0.17 N ATOM 367 CA TYR A 45 6.706 4.267 1.389 1.00 0.15 C ATOM 368 C TYR A 45 5.589 3.401 1.956 1.00 0.14 C ATOM 369 O TYR A 45 4.557 3.203 1.321 1.00 0.19 O ATOM 370 CB TYR A 45 8.019 3.493 1.411 1.00 0.16 C ATOM 371 CG TYR A 45 8.050 2.312 0.474 1.00 0.18 C ATOM 372 CD1 TYR A 45 7.219 1.215 0.669 1.00 0.22 C ATOM 373 CD2 TYR A 45 8.913 2.296 -0.607 1.00 0.23 C ATOM 374 CE1 TYR A 45 7.250 0.137 -0.196 1.00 0.27 C ATOM 375 CE2 TYR A 45 8.950 1.225 -1.474 1.00 0.27 C ATOM 376 CZ TYR A 45 8.117 0.148 -1.266 1.00 0.27 C ATOM 377 OH TYR A 45 8.153 -0.922 -2.130 1.00 0.34 O ATOM 0 H TYR A 45 7.797 5.679 2.472 1.00 0.17 H new ATOM 0 HA TYR A 45 6.456 4.530 0.361 1.00 0.15 H new ATOM 0 HB2 TYR A 45 8.833 4.171 1.152 1.00 0.16 H new ATOM 0 HB3 TYR A 45 8.206 3.143 2.426 1.00 0.16 H new ATOM 0 HD1 TYR A 45 6.539 1.205 1.508 1.00 0.22 H new ATOM 0 HD2 TYR A 45 9.569 3.137 -0.775 1.00 0.23 H new ATOM 0 HE1 TYR A 45 6.598 -0.709 -0.034 1.00 0.27 H new ATOM 0 HE2 TYR A 45 9.630 1.230 -2.313 1.00 0.27 H new ATOM 0 HH TYR A 45 7.494 -1.591 -1.850 1.00 0.34 H new ATOM 387 N LYS A 46 5.812 2.887 3.156 1.00 0.15 N ATOM 388 CA LYS A 46 4.843 2.034 3.827 1.00 0.18 C ATOM 389 C LYS A 46 3.441 2.647 3.837 1.00 0.17 C ATOM 390 O LYS A 46 2.474 2.004 3.433 1.00 0.21 O ATOM 391 CB LYS A 46 5.303 1.773 5.258 1.00 0.20 C ATOM 392 CG LYS A 46 4.284 1.036 6.104 1.00 0.23 C ATOM 393 CD LYS A 46 4.818 0.761 7.495 1.00 0.27 C ATOM 394 CE LYS A 46 3.698 0.712 8.517 1.00 0.35 C ATOM 395 NZ LYS A 46 3.127 2.060 8.792 1.00 1.20 N ATOM 0 H LYS A 46 6.666 3.048 3.690 1.00 0.15 H new ATOM 0 HA LYS A 46 4.784 1.098 3.272 1.00 0.18 H new ATOM 0 HB2 LYS A 46 6.227 1.195 5.233 1.00 0.20 H new ATOM 0 HB3 LYS A 46 5.536 2.725 5.734 1.00 0.20 H new ATOM 0 HG2 LYS A 46 3.370 1.627 6.173 1.00 0.23 H new ATOM 0 HG3 LYS A 46 4.020 0.095 5.621 1.00 0.23 H new ATOM 0 HD2 LYS A 46 5.358 -0.186 7.499 1.00 0.27 H new ATOM 0 HD3 LYS A 46 5.532 1.536 7.772 1.00 0.27 H new ATOM 0 HE2 LYS A 46 2.909 0.052 8.157 1.00 0.35 H new ATOM 0 HE3 LYS A 46 4.074 0.283 9.445 1.00 0.35 H new ATOM 0 HZ1 LYS A 46 2.598 2.037 9.687 1.00 1.20 H new ATOM 0 HZ2 LYS A 46 3.897 2.755 8.863 1.00 1.20 H new ATOM 0 HZ3 LYS A 46 2.487 2.330 8.018 1.00 1.20 H new ATOM 409 N GLU A 47 3.336 3.883 4.314 1.00 0.14 N ATOM 410 CA GLU A 47 2.043 4.559 4.385 1.00 0.14 C ATOM 411 C GLU A 47 1.404 4.667 3.016 1.00 0.13 C ATOM 412 O GLU A 47 0.190 4.518 2.868 1.00 0.20 O ATOM 413 CB GLU A 47 2.190 5.946 4.993 1.00 0.15 C ATOM 414 CG GLU A 47 2.476 5.922 6.482 1.00 0.16 C ATOM 415 CD GLU A 47 2.154 7.241 7.161 1.00 1.17 C ATOM 416 OE1 GLU A 47 2.362 8.298 6.531 1.00 1.67 O ATOM 417 OE2 GLU A 47 1.692 7.214 8.321 1.00 2.04 O ATOM 0 H GLU A 47 4.123 4.435 4.655 1.00 0.14 H new ATOM 0 HA GLU A 47 1.396 3.958 5.024 1.00 0.14 H new ATOM 0 HB2 GLU A 47 2.996 6.475 4.484 1.00 0.15 H new ATOM 0 HB3 GLU A 47 1.275 6.512 4.815 1.00 0.15 H new ATOM 0 HG2 GLU A 47 1.893 5.127 6.947 1.00 0.16 H new ATOM 0 HG3 GLU A 47 3.527 5.683 6.642 1.00 0.16 H new ATOM 424 N ALA A 48 2.226 4.908 2.009 1.00 0.12 N ATOM 425 CA ALA A 48 1.731 5.014 0.649 1.00 0.13 C ATOM 426 C ALA A 48 1.351 3.634 0.143 1.00 0.13 C ATOM 427 O ALA A 48 0.330 3.455 -0.518 1.00 0.21 O ATOM 428 CB ALA A 48 2.766 5.671 -0.251 1.00 0.17 C ATOM 0 H ALA A 48 3.234 5.033 2.107 1.00 0.12 H new ATOM 0 HA ALA A 48 0.844 5.647 0.635 1.00 0.13 H new ATOM 0 HB1 ALA A 48 2.374 5.740 -1.266 1.00 0.17 H new ATOM 0 HB2 ALA A 48 2.989 6.671 0.121 1.00 0.17 H new ATOM 0 HB3 ALA A 48 3.677 5.073 -0.254 1.00 0.17 H new ATOM 434 N PHE A 49 2.178 2.654 0.490 1.00 0.11 N ATOM 435 CA PHE A 49 1.927 1.276 0.105 1.00 0.11 C ATOM 436 C PHE A 49 0.602 0.810 0.696 1.00 0.12 C ATOM 437 O PHE A 49 -0.281 0.338 -0.019 1.00 0.17 O ATOM 438 CB PHE A 49 3.060 0.368 0.596 1.00 0.13 C ATOM 439 CG PHE A 49 2.843 -1.079 0.263 1.00 0.17 C ATOM 440 CD1 PHE A 49 1.844 -1.815 0.887 1.00 0.24 C ATOM 441 CD2 PHE A 49 3.613 -1.697 -0.709 1.00 0.21 C ATOM 442 CE1 PHE A 49 1.623 -3.135 0.546 1.00 0.31 C ATOM 443 CE2 PHE A 49 3.398 -3.017 -1.047 1.00 0.26 C ATOM 444 CZ PHE A 49 2.399 -3.737 -0.422 1.00 0.30 C ATOM 0 H PHE A 49 3.028 2.792 1.037 1.00 0.11 H new ATOM 0 HA PHE A 49 1.880 1.220 -0.983 1.00 0.11 H new ATOM 0 HB2 PHE A 49 4.000 0.699 0.154 1.00 0.13 H new ATOM 0 HB3 PHE A 49 3.161 0.475 1.676 1.00 0.13 H new ATOM 0 HD1 PHE A 49 1.233 -1.350 1.647 1.00 0.24 H new ATOM 0 HD2 PHE A 49 4.391 -1.138 -1.208 1.00 0.21 H new ATOM 0 HE1 PHE A 49 0.842 -3.696 1.038 1.00 0.31 H new ATOM 0 HE2 PHE A 49 4.011 -3.488 -1.801 1.00 0.26 H new ATOM 0 HZ PHE A 49 2.226 -4.769 -0.691 1.00 0.30 H new ATOM 454 N ASN A 50 0.477 0.953 2.014 1.00 0.16 N ATOM 455 CA ASN A 50 -0.734 0.554 2.723 1.00 0.21 C ATOM 456 C ASN A 50 -1.961 1.186 2.082 1.00 0.22 C ATOM 457 O ASN A 50 -2.975 0.521 1.869 1.00 0.28 O ATOM 458 CB ASN A 50 -0.644 0.966 4.192 1.00 0.27 C ATOM 459 CG ASN A 50 0.564 0.370 4.888 1.00 0.31 C ATOM 460 OD1 ASN A 50 1.301 1.069 5.583 1.00 0.89 O ATOM 461 ND2 ASN A 50 0.775 -0.929 4.705 1.00 0.61 N ATOM 0 H ASN A 50 1.204 1.344 2.613 1.00 0.16 H new ATOM 0 HA ASN A 50 -0.828 -0.530 2.662 1.00 0.21 H new ATOM 0 HB2 ASN A 50 -0.599 2.053 4.259 1.00 0.27 H new ATOM 0 HB3 ASN A 50 -1.550 0.652 4.710 1.00 0.27 H new ATOM 0 HD21 ASN A 50 1.573 -1.384 5.149 1.00 0.61 H new ATOM 0 HD22 ASN A 50 0.139 -1.472 4.121 1.00 0.61 H new ATOM 468 N SER A 51 -1.858 2.472 1.768 1.00 0.23 N ATOM 469 CA SER A 51 -2.957 3.193 1.137 1.00 0.27 C ATOM 470 C SER A 51 -3.375 2.486 -0.142 1.00 0.25 C ATOM 471 O SER A 51 -4.557 2.229 -0.367 1.00 0.29 O ATOM 472 CB SER A 51 -2.545 4.633 0.826 1.00 0.32 C ATOM 473 OG SER A 51 -3.679 5.453 0.607 1.00 0.45 O ATOM 0 H SER A 51 -1.026 3.036 1.940 1.00 0.23 H new ATOM 0 HA SER A 51 -3.801 3.214 1.827 1.00 0.27 H new ATOM 0 HB2 SER A 51 -1.958 5.033 1.653 1.00 0.32 H new ATOM 0 HB3 SER A 51 -1.905 4.649 -0.056 1.00 0.32 H new ATOM 0 HG SER A 51 -3.388 6.368 0.412 1.00 0.45 H new ATOM 479 N ALA A 52 -2.391 2.149 -0.967 1.00 0.23 N ATOM 480 CA ALA A 52 -2.656 1.444 -2.209 1.00 0.23 C ATOM 481 C ALA A 52 -3.161 0.040 -1.916 1.00 0.24 C ATOM 482 O ALA A 52 -3.984 -0.497 -2.650 1.00 0.31 O ATOM 483 CB ALA A 52 -1.407 1.393 -3.076 1.00 0.21 C ATOM 0 H ALA A 52 -1.406 2.353 -0.797 1.00 0.23 H new ATOM 0 HA ALA A 52 -3.427 1.985 -2.758 1.00 0.23 H new ATOM 0 HB1 ALA A 52 -1.628 0.861 -4.001 1.00 0.21 H new ATOM 0 HB2 ALA A 52 -1.084 2.408 -3.309 1.00 0.21 H new ATOM 0 HB3 ALA A 52 -0.613 0.874 -2.540 1.00 0.21 H new ATOM 489 N TRP A 53 -2.678 -0.532 -0.817 1.00 0.21 N ATOM 490 CA TRP A 53 -3.090 -1.864 -0.395 1.00 0.25 C ATOM 491 C TRP A 53 -4.567 -1.838 -0.006 1.00 0.30 C ATOM 492 O TRP A 53 -5.372 -2.605 -0.533 1.00 0.34 O ATOM 493 CB TRP A 53 -2.208 -2.319 0.783 1.00 0.27 C ATOM 494 CG TRP A 53 -2.767 -3.443 1.610 1.00 0.36 C ATOM 495 CD1 TRP A 53 -2.499 -4.774 1.473 1.00 0.46 C ATOM 496 CD2 TRP A 53 -3.666 -3.328 2.719 1.00 0.44 C ATOM 497 NE1 TRP A 53 -3.183 -5.496 2.418 1.00 0.55 N ATOM 498 CE2 TRP A 53 -3.910 -4.633 3.193 1.00 0.53 C ATOM 499 CE3 TRP A 53 -4.295 -2.254 3.355 1.00 0.51 C ATOM 500 CZ2 TRP A 53 -4.753 -4.886 4.272 1.00 0.63 C ATOM 501 CZ3 TRP A 53 -5.130 -2.508 4.425 1.00 0.63 C ATOM 502 CH2 TRP A 53 -5.352 -3.815 4.876 1.00 0.67 C ATOM 0 H TRP A 53 -1.997 -0.089 -0.200 1.00 0.21 H new ATOM 0 HA TRP A 53 -2.965 -2.575 -1.211 1.00 0.25 H new ATOM 0 HB2 TRP A 53 -1.238 -2.626 0.391 1.00 0.27 H new ATOM 0 HB3 TRP A 53 -2.032 -1.463 1.435 1.00 0.27 H new ATOM 0 HD1 TRP A 53 -1.843 -5.198 0.728 1.00 0.46 H new ATOM 0 HE1 TRP A 53 -3.155 -6.510 2.526 1.00 0.55 H new ATOM 0 HE3 TRP A 53 -4.131 -1.242 3.015 1.00 0.51 H new ATOM 0 HZ2 TRP A 53 -4.928 -5.893 4.620 1.00 0.63 H new ATOM 0 HZ3 TRP A 53 -5.620 -1.684 4.923 1.00 0.63 H new ATOM 0 HH2 TRP A 53 -6.009 -3.981 5.717 1.00 0.67 H new ATOM 513 N ASP A 54 -4.915 -0.934 0.907 1.00 0.33 N ATOM 514 CA ASP A 54 -6.295 -0.788 1.354 1.00 0.40 C ATOM 515 C ASP A 54 -7.174 -0.312 0.206 1.00 0.40 C ATOM 516 O ASP A 54 -8.318 -0.741 0.065 1.00 0.48 O ATOM 517 CB ASP A 54 -6.375 0.205 2.517 1.00 0.43 C ATOM 518 CG ASP A 54 -7.717 0.171 3.220 1.00 0.49 C ATOM 519 OD1 ASP A 54 -8.006 -0.837 3.900 1.00 1.17 O ATOM 520 OD2 ASP A 54 -8.479 1.151 3.092 1.00 0.86 O ATOM 0 H ASP A 54 -4.259 -0.292 1.351 1.00 0.33 H new ATOM 0 HA ASP A 54 -6.653 -1.760 1.694 1.00 0.40 H new ATOM 0 HB2 ASP A 54 -5.587 -0.018 3.236 1.00 0.43 H new ATOM 0 HB3 ASP A 54 -6.190 1.212 2.144 1.00 0.43 H new ATOM 525 N GLN A 55 -6.624 0.573 -0.618 1.00 0.38 N ATOM 526 CA GLN A 55 -7.359 1.099 -1.760 1.00 0.45 C ATOM 527 C GLN A 55 -7.566 0.006 -2.794 1.00 0.49 C ATOM 528 O GLN A 55 -8.521 0.038 -3.574 1.00 0.59 O ATOM 529 CB GLN A 55 -6.621 2.287 -2.381 1.00 0.49 C ATOM 530 CG GLN A 55 -6.800 3.585 -1.608 1.00 0.52 C ATOM 531 CD GLN A 55 -6.854 4.802 -2.511 1.00 0.59 C ATOM 532 OE1 GLN A 55 -7.863 5.059 -3.166 1.00 0.68 O ATOM 533 NE2 GLN A 55 -5.763 5.558 -2.547 1.00 0.59 N ATOM 0 H GLN A 55 -5.677 0.939 -0.517 1.00 0.38 H new ATOM 0 HA GLN A 55 -8.332 1.447 -1.414 1.00 0.45 H new ATOM 0 HB2 GLN A 55 -5.558 2.053 -2.441 1.00 0.49 H new ATOM 0 HB3 GLN A 55 -6.974 2.430 -3.402 1.00 0.49 H new ATOM 0 HG2 GLN A 55 -7.718 3.531 -1.023 1.00 0.52 H new ATOM 0 HG3 GLN A 55 -5.978 3.698 -0.901 1.00 0.52 H new ATOM 0 HE21 GLN A 55 -4.949 5.306 -1.986 1.00 0.59 H new ATOM 0 HE22 GLN A 55 -5.739 6.391 -3.135 1.00 0.59 H new ATOM 542 N TYR A 56 -6.665 -0.962 -2.791 1.00 0.44 N ATOM 543 CA TYR A 56 -6.725 -2.086 -3.717 1.00 0.52 C ATOM 544 C TYR A 56 -7.854 -3.047 -3.348 1.00 0.68 C ATOM 545 O TYR A 56 -7.629 -4.247 -3.186 1.00 0.79 O ATOM 546 CB TYR A 56 -5.393 -2.835 -3.722 1.00 0.49 C ATOM 547 CG TYR A 56 -4.933 -3.238 -5.094 1.00 0.35 C ATOM 548 CD1 TYR A 56 -4.555 -2.290 -6.032 1.00 0.29 C ATOM 549 CD2 TYR A 56 -4.871 -4.574 -5.450 1.00 0.38 C ATOM 550 CE1 TYR A 56 -4.130 -2.665 -7.289 1.00 0.26 C ATOM 551 CE2 TYR A 56 -4.448 -4.959 -6.703 1.00 0.34 C ATOM 552 CZ TYR A 56 -4.076 -4.001 -7.621 1.00 0.26 C ATOM 553 OH TYR A 56 -3.652 -4.382 -8.875 1.00 0.35 O ATOM 0 H TYR A 56 -5.873 -0.993 -2.150 1.00 0.44 H new ATOM 0 HA TYR A 56 -6.923 -1.689 -4.713 1.00 0.52 H new ATOM 0 HB2 TYR A 56 -4.631 -2.206 -3.263 1.00 0.49 H new ATOM 0 HB3 TYR A 56 -5.485 -3.727 -3.103 1.00 0.49 H new ATOM 0 HD1 TYR A 56 -4.594 -1.242 -5.774 1.00 0.29 H new ATOM 0 HD2 TYR A 56 -5.159 -5.328 -4.733 1.00 0.38 H new ATOM 0 HE1 TYR A 56 -3.841 -1.915 -8.010 1.00 0.26 H new ATOM 0 HE2 TYR A 56 -4.408 -6.006 -6.965 1.00 0.34 H new ATOM 0 HH TYR A 56 -3.659 -3.605 -9.473 1.00 0.35 H new ATOM 563 N LYS A 57 -9.065 -2.522 -3.222 1.00 0.76 N ATOM 564 CA LYS A 57 -10.216 -3.346 -2.880 1.00 0.95 C ATOM 565 C LYS A 57 -10.655 -4.187 -4.077 1.00 1.08 C ATOM 566 O LYS A 57 -11.470 -5.101 -3.940 1.00 1.26 O ATOM 567 CB LYS A 57 -11.370 -2.466 -2.394 1.00 1.01 C ATOM 568 CG LYS A 57 -11.846 -2.813 -0.993 1.00 0.94 C ATOM 569 CD LYS A 57 -13.133 -3.623 -1.024 1.00 1.21 C ATOM 570 CE LYS A 57 -14.344 -2.752 -0.734 1.00 2.33 C ATOM 571 NZ LYS A 57 -14.696 -2.752 0.714 1.00 3.35 N ATOM 0 H LYS A 57 -9.276 -1.532 -3.351 1.00 0.76 H new ATOM 0 HA LYS A 57 -9.928 -4.023 -2.076 1.00 0.95 H new ATOM 0 HB2 LYS A 57 -11.055 -1.423 -2.415 1.00 1.01 H new ATOM 0 HB3 LYS A 57 -12.206 -2.560 -3.087 1.00 1.01 H new ATOM 0 HG2 LYS A 57 -11.072 -3.379 -0.475 1.00 0.94 H new ATOM 0 HG3 LYS A 57 -12.006 -1.897 -0.425 1.00 0.94 H new ATOM 0 HD2 LYS A 57 -13.246 -4.092 -2.001 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -13.077 -4.426 -0.290 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -14.143 -1.731 -1.058 1.00 2.33 H new ATOM 0 HE3 LYS A 57 -15.195 -3.109 -1.314 1.00 2.33 H new ATOM 0 HZ1 LYS A 57 -15.527 -2.146 0.869 1.00 3.35 H new ATOM 0 HZ2 LYS A 57 -14.913 -3.722 1.018 1.00 3.35 H new ATOM 0 HZ3 LYS A 57 -13.894 -2.387 1.266 1.00 3.35 H new ATOM 585 N ASP A 58 -10.107 -3.875 -5.250 1.00 1.01 N ATOM 586 CA ASP A 58 -10.433 -4.600 -6.470 1.00 1.13 C ATOM 587 C ASP A 58 -9.846 -6.006 -6.435 1.00 1.14 C ATOM 588 O ASP A 58 -10.487 -6.972 -6.850 1.00 1.42 O ATOM 589 CB ASP A 58 -9.899 -3.844 -7.688 1.00 1.06 C ATOM 590 CG ASP A 58 -10.851 -3.895 -8.866 1.00 1.51 C ATOM 591 OD1 ASP A 58 -12.069 -4.062 -8.641 1.00 1.97 O ATOM 592 OD2 ASP A 58 -10.379 -3.765 -10.017 1.00 1.77 O ATOM 0 H ASP A 58 -9.432 -3.121 -5.378 1.00 1.01 H new ATOM 0 HA ASP A 58 -11.518 -4.679 -6.543 1.00 1.13 H new ATOM 0 HB2 ASP A 58 -9.718 -2.804 -7.416 1.00 1.06 H new ATOM 0 HB3 ASP A 58 -8.939 -4.268 -7.982 1.00 1.06 H new ATOM 597 N LYS A 59 -8.616 -6.107 -5.942 1.00 0.93 N ATOM 598 CA LYS A 59 -7.923 -7.387 -5.854 1.00 0.95 C ATOM 599 C LYS A 59 -7.759 -7.822 -4.402 1.00 1.24 C ATOM 600 O LYS A 59 -6.795 -8.503 -4.052 1.00 1.41 O ATOM 601 CB LYS A 59 -6.551 -7.275 -6.512 1.00 1.23 C ATOM 602 CG LYS A 59 -5.879 -8.613 -6.748 1.00 1.58 C ATOM 603 CD LYS A 59 -5.424 -8.765 -8.191 1.00 2.11 C ATOM 604 CE LYS A 59 -6.419 -9.574 -9.006 1.00 2.48 C ATOM 605 NZ LYS A 59 -7.542 -8.733 -9.499 1.00 3.58 N ATOM 0 H LYS A 59 -8.077 -5.314 -5.596 1.00 0.93 H new ATOM 0 HA LYS A 59 -8.521 -8.136 -6.372 1.00 0.95 H new ATOM 0 HB2 LYS A 59 -6.656 -6.758 -7.466 1.00 1.23 H new ATOM 0 HB3 LYS A 59 -5.906 -6.660 -5.885 1.00 1.23 H new ATOM 0 HG2 LYS A 59 -5.021 -8.712 -6.083 1.00 1.58 H new ATOM 0 HG3 LYS A 59 -6.571 -9.417 -6.498 1.00 1.58 H new ATOM 0 HD2 LYS A 59 -5.300 -7.780 -8.640 1.00 2.11 H new ATOM 0 HD3 LYS A 59 -4.449 -9.252 -8.217 1.00 2.11 H new ATOM 0 HE2 LYS A 59 -5.908 -10.031 -9.853 1.00 2.48 H new ATOM 0 HE3 LYS A 59 -6.814 -10.386 -8.396 1.00 2.48 H new ATOM 0 HZ1 LYS A 59 -8.310 -9.345 -9.840 1.00 3.58 H new ATOM 0 HZ2 LYS A 59 -7.894 -8.135 -8.724 1.00 3.58 H new ATOM 0 HZ3 LYS A 59 -7.208 -8.130 -10.278 1.00 3.58 H new ATOM 619 N GLU A 60 -8.701 -7.419 -3.560 1.00 1.70 N ATOM 620 CA GLU A 60 -8.659 -7.760 -2.142 1.00 2.39 C ATOM 621 C GLU A 60 -9.039 -9.220 -1.909 1.00 2.63 C ATOM 622 O GLU A 60 -8.408 -9.914 -1.110 1.00 3.06 O ATOM 623 CB GLU A 60 -9.595 -6.843 -1.350 1.00 2.99 C ATOM 624 CG GLU A 60 -8.875 -5.738 -0.597 1.00 3.19 C ATOM 625 CD GLU A 60 -7.928 -6.273 0.460 1.00 3.81 C ATOM 626 OE1 GLU A 60 -8.378 -6.488 1.605 1.00 4.34 O ATOM 627 OE2 GLU A 60 -6.737 -6.475 0.143 1.00 4.12 O ATOM 0 H GLU A 60 -9.505 -6.855 -3.834 1.00 1.70 H new ATOM 0 HA GLU A 60 -7.636 -7.618 -1.794 1.00 2.39 H new ATOM 0 HB2 GLU A 60 -10.315 -6.394 -2.035 1.00 2.99 H new ATOM 0 HB3 GLU A 60 -10.163 -7.444 -0.640 1.00 2.99 H new ATOM 0 HG2 GLU A 60 -8.315 -5.126 -1.305 1.00 3.19 H new ATOM 0 HG3 GLU A 60 -9.610 -5.087 -0.124 1.00 3.19 H new ATOM 634 N ASP A 61 -10.075 -9.681 -2.602 1.00 2.55 N ATOM 635 CA ASP A 61 -10.537 -11.058 -2.459 1.00 3.03 C ATOM 636 C ASP A 61 -10.170 -11.892 -3.675 1.00 2.75 C ATOM 637 O ASP A 61 -10.855 -12.862 -4.004 1.00 3.24 O ATOM 638 CB ASP A 61 -12.048 -11.090 -2.235 1.00 3.39 C ATOM 639 CG ASP A 61 -12.448 -10.463 -0.913 1.00 3.64 C ATOM 640 OD1 ASP A 61 -11.999 -9.332 -0.633 1.00 4.14 O ATOM 641 OD2 ASP A 61 -13.213 -11.102 -0.161 1.00 3.74 O ATOM 0 H ASP A 61 -10.610 -9.123 -3.267 1.00 2.55 H new ATOM 0 HA ASP A 61 -10.039 -11.490 -1.591 1.00 3.03 H new ATOM 0 HB2 ASP A 61 -12.545 -10.563 -3.050 1.00 3.39 H new ATOM 0 HB3 ASP A 61 -12.396 -12.123 -2.265 1.00 3.39 H new ATOM 646 N ARG A 62 -9.082 -11.522 -4.329 1.00 2.05 N ATOM 647 CA ARG A 62 -8.619 -12.247 -5.495 1.00 1.85 C ATOM 648 C ARG A 62 -7.384 -13.068 -5.159 1.00 1.59 C ATOM 649 O ARG A 62 -6.584 -12.695 -4.302 1.00 1.46 O ATOM 650 CB ARG A 62 -8.309 -11.284 -6.636 1.00 1.66 C ATOM 651 CG ARG A 62 -9.461 -10.360 -6.985 1.00 1.75 C ATOM 652 CD ARG A 62 -10.608 -11.120 -7.638 1.00 1.97 C ATOM 653 NE ARG A 62 -10.758 -10.781 -9.052 1.00 2.85 N ATOM 654 CZ ARG A 62 -11.669 -11.324 -9.857 1.00 3.70 C ATOM 655 NH1 ARG A 62 -12.520 -12.232 -9.393 1.00 3.87 N ATOM 656 NH2 ARG A 62 -11.730 -10.958 -11.129 1.00 4.75 N ATOM 0 H ARG A 62 -8.504 -10.723 -4.070 1.00 2.05 H new ATOM 0 HA ARG A 62 -9.413 -12.923 -5.812 1.00 1.85 H new ATOM 0 HB2 ARG A 62 -7.441 -10.682 -6.366 1.00 1.66 H new ATOM 0 HB3 ARG A 62 -8.035 -11.859 -7.521 1.00 1.66 H new ATOM 0 HG2 ARG A 62 -9.818 -9.865 -6.082 1.00 1.75 H new ATOM 0 HG3 ARG A 62 -9.111 -9.578 -7.659 1.00 1.75 H new ATOM 0 HD2 ARG A 62 -10.435 -12.192 -7.539 1.00 1.97 H new ATOM 0 HD3 ARG A 62 -11.536 -10.897 -7.112 1.00 1.97 H new ATOM 0 HE ARG A 62 -10.125 -10.085 -9.447 1.00 2.85 H new ATOM 0 HH11 ARG A 62 -12.478 -12.517 -8.415 1.00 3.87 H new ATOM 0 HH12 ARG A 62 -13.215 -12.644 -10.015 1.00 3.87 H new ATOM 0 HH21 ARG A 62 -11.079 -10.261 -11.491 1.00 4.75 H new ATOM 0 HH22 ARG A 62 -12.428 -11.374 -11.746 1.00 4.75 H new ATOM 670 N ARG A 63 -7.245 -14.185 -5.846 1.00 1.67 N ATOM 671 CA ARG A 63 -6.114 -15.084 -5.646 1.00 1.61 C ATOM 672 C ARG A 63 -4.809 -14.425 -6.087 1.00 1.14 C ATOM 673 O ARG A 63 -3.724 -14.840 -5.677 1.00 1.24 O ATOM 674 CB ARG A 63 -6.328 -16.373 -6.436 1.00 1.82 C ATOM 675 CG ARG A 63 -6.787 -16.133 -7.866 1.00 1.69 C ATOM 676 CD ARG A 63 -7.913 -17.075 -8.256 1.00 1.85 C ATOM 677 NE ARG A 63 -7.589 -18.467 -7.948 1.00 2.48 N ATOM 678 CZ ARG A 63 -7.863 -19.494 -8.749 1.00 3.21 C ATOM 679 NH1 ARG A 63 -8.493 -19.305 -9.901 1.00 3.44 N ATOM 680 NH2 ARG A 63 -7.510 -20.721 -8.390 1.00 4.15 N ATOM 0 H ARG A 63 -7.907 -14.498 -6.556 1.00 1.67 H new ATOM 0 HA ARG A 63 -6.045 -15.314 -4.583 1.00 1.61 H new ATOM 0 HB2 ARG A 63 -5.398 -16.941 -6.451 1.00 1.82 H new ATOM 0 HB3 ARG A 63 -7.068 -16.987 -5.923 1.00 1.82 H new ATOM 0 HG2 ARG A 63 -7.121 -15.101 -7.973 1.00 1.69 H new ATOM 0 HG3 ARG A 63 -5.946 -16.268 -8.546 1.00 1.69 H new ATOM 0 HD2 ARG A 63 -8.824 -16.789 -7.730 1.00 1.85 H new ATOM 0 HD3 ARG A 63 -8.116 -16.977 -9.322 1.00 1.85 H new ATOM 0 HE ARG A 63 -7.123 -18.664 -7.062 1.00 2.48 H new ATOM 0 HH11 ARG A 63 -8.773 -18.365 -10.181 1.00 3.44 H new ATOM 0 HH12 ARG A 63 -8.698 -20.100 -10.507 1.00 3.44 H new ATOM 0 HH21 ARG A 63 -7.030 -20.875 -7.503 1.00 4.15 H new ATOM 0 HH22 ARG A 63 -7.718 -21.511 -9.001 1.00 4.15 H new ATOM 694 N ASP A 64 -4.922 -13.396 -6.920 1.00 0.85 N ATOM 695 CA ASP A 64 -3.758 -12.674 -7.417 1.00 0.59 C ATOM 696 C ASP A 64 -3.400 -11.524 -6.475 1.00 0.48 C ATOM 697 O ASP A 64 -3.181 -10.392 -6.908 1.00 0.41 O ATOM 698 CB ASP A 64 -4.044 -12.152 -8.828 1.00 0.88 C ATOM 699 CG ASP A 64 -2.905 -11.331 -9.402 1.00 1.20 C ATOM 700 OD1 ASP A 64 -1.733 -11.670 -9.133 1.00 1.70 O ATOM 701 OD2 ASP A 64 -3.187 -10.352 -10.122 1.00 1.49 O ATOM 0 H ASP A 64 -5.814 -13.042 -7.266 1.00 0.85 H new ATOM 0 HA ASP A 64 -2.905 -13.352 -7.458 1.00 0.59 H new ATOM 0 HB2 ASP A 64 -4.243 -12.997 -9.488 1.00 0.88 H new ATOM 0 HB3 ASP A 64 -4.948 -11.543 -8.807 1.00 0.88 H new ATOM 706 N ASP A 65 -3.353 -11.824 -5.180 1.00 0.52 N ATOM 707 CA ASP A 65 -3.039 -10.822 -4.166 1.00 0.47 C ATOM 708 C ASP A 65 -1.668 -10.194 -4.404 1.00 0.40 C ATOM 709 O ASP A 65 -1.440 -9.040 -4.046 1.00 0.34 O ATOM 710 CB ASP A 65 -3.092 -11.452 -2.773 1.00 0.60 C ATOM 711 CG ASP A 65 -4.184 -10.853 -1.908 1.00 1.83 C ATOM 712 OD1 ASP A 65 -5.177 -10.347 -2.473 1.00 2.74 O ATOM 713 OD2 ASP A 65 -4.044 -10.888 -0.667 1.00 2.36 O ATOM 0 H ASP A 65 -3.529 -12.757 -4.807 1.00 0.52 H new ATOM 0 HA ASP A 65 -3.786 -10.031 -4.235 1.00 0.47 H new ATOM 0 HB2 ASP A 65 -3.256 -12.525 -2.869 1.00 0.60 H new ATOM 0 HB3 ASP A 65 -2.129 -11.320 -2.281 1.00 0.60 H new ATOM 718 N ALA A 66 -0.757 -10.950 -5.010 1.00 0.47 N ATOM 719 CA ALA A 66 0.581 -10.431 -5.282 1.00 0.50 C ATOM 720 C ALA A 66 0.490 -9.133 -6.064 1.00 0.44 C ATOM 721 O ALA A 66 1.218 -8.180 -5.792 1.00 0.45 O ATOM 722 CB ALA A 66 1.417 -11.437 -6.042 1.00 0.63 C ATOM 0 H ALA A 66 -0.916 -11.909 -5.318 1.00 0.47 H new ATOM 0 HA ALA A 66 1.068 -10.241 -4.326 1.00 0.50 H new ATOM 0 HB1 ALA A 66 2.407 -11.020 -6.229 1.00 0.63 H new ATOM 0 HB2 ALA A 66 1.512 -12.349 -5.453 1.00 0.63 H new ATOM 0 HB3 ALA A 66 0.935 -11.667 -6.992 1.00 0.63 H new ATOM 728 N SER A 67 -0.428 -9.094 -7.024 1.00 0.41 N ATOM 729 CA SER A 67 -0.638 -7.900 -7.827 1.00 0.40 C ATOM 730 C SER A 67 -0.883 -6.720 -6.911 1.00 0.32 C ATOM 731 O SER A 67 -0.290 -5.655 -7.069 1.00 0.36 O ATOM 732 CB SER A 67 -1.827 -8.096 -8.757 1.00 0.39 C ATOM 733 OG SER A 67 -1.969 -7.004 -9.648 1.00 0.44 O ATOM 0 H SER A 67 -1.037 -9.876 -7.263 1.00 0.41 H new ATOM 0 HA SER A 67 0.248 -7.711 -8.433 1.00 0.40 H new ATOM 0 HB2 SER A 67 -1.699 -9.017 -9.325 1.00 0.39 H new ATOM 0 HB3 SER A 67 -2.737 -8.208 -8.168 1.00 0.39 H new ATOM 0 HG SER A 67 -2.530 -6.315 -9.234 1.00 0.44 H new ATOM 739 N ARG A 68 -1.744 -6.940 -5.927 1.00 0.28 N ATOM 740 CA ARG A 68 -2.050 -5.911 -4.942 1.00 0.24 C ATOM 741 C ARG A 68 -0.756 -5.439 -4.298 1.00 0.22 C ATOM 742 O ARG A 68 -0.366 -4.280 -4.440 1.00 0.29 O ATOM 743 CB ARG A 68 -3.016 -6.449 -3.884 1.00 0.25 C ATOM 744 CG ARG A 68 -3.394 -5.418 -2.833 1.00 0.40 C ATOM 745 CD ARG A 68 -2.486 -5.509 -1.617 1.00 0.67 C ATOM 746 NE ARG A 68 -2.892 -6.595 -0.721 1.00 1.77 N ATOM 747 CZ ARG A 68 -2.094 -7.595 -0.342 1.00 2.72 C ATOM 748 NH1 ARG A 68 -0.839 -7.658 -0.764 1.00 3.09 N ATOM 749 NH2 ARG A 68 -2.557 -8.537 0.469 1.00 3.77 N ATOM 0 H ARG A 68 -2.242 -7.819 -5.789 1.00 0.28 H new ATOM 0 HA ARG A 68 -2.534 -5.069 -5.436 1.00 0.24 H new ATOM 0 HB2 ARG A 68 -3.921 -6.804 -4.376 1.00 0.25 H new ATOM 0 HB3 ARG A 68 -2.562 -7.309 -3.392 1.00 0.25 H new ATOM 0 HG2 ARG A 68 -3.331 -4.418 -3.262 1.00 0.40 H new ATOM 0 HG3 ARG A 68 -4.430 -5.569 -2.528 1.00 0.40 H new ATOM 0 HD2 ARG A 68 -1.458 -5.669 -1.941 1.00 0.67 H new ATOM 0 HD3 ARG A 68 -2.506 -4.563 -1.076 1.00 0.67 H new ATOM 0 HE ARG A 68 -3.847 -6.586 -0.364 1.00 1.77 H new ATOM 0 HH11 ARG A 68 -0.473 -6.937 -1.386 1.00 3.09 H new ATOM 0 HH12 ARG A 68 -0.239 -8.428 -0.467 1.00 3.09 H new ATOM 0 HH21 ARG A 68 -3.521 -8.496 0.801 1.00 3.77 H new ATOM 0 HH22 ARG A 68 -1.949 -9.303 0.761 1.00 3.77 H new ATOM 763 N GLU A 69 -0.076 -6.357 -3.612 1.00 0.22 N ATOM 764 CA GLU A 69 1.192 -6.046 -2.976 1.00 0.21 C ATOM 765 C GLU A 69 2.089 -5.316 -3.968 1.00 0.19 C ATOM 766 O GLU A 69 2.646 -4.261 -3.666 1.00 0.22 O ATOM 767 CB GLU A 69 1.865 -7.335 -2.490 1.00 0.27 C ATOM 768 CG GLU A 69 3.132 -7.104 -1.689 1.00 0.28 C ATOM 769 CD GLU A 69 3.551 -8.329 -0.898 1.00 0.36 C ATOM 770 OE1 GLU A 69 2.684 -9.192 -0.638 1.00 0.43 O ATOM 771 OE2 GLU A 69 4.742 -8.424 -0.536 1.00 0.79 O ATOM 0 H GLU A 69 -0.387 -7.320 -3.486 1.00 0.22 H new ATOM 0 HA GLU A 69 1.019 -5.403 -2.113 1.00 0.21 H new ATOM 0 HB2 GLU A 69 1.157 -7.894 -1.878 1.00 0.27 H new ATOM 0 HB3 GLU A 69 2.101 -7.957 -3.353 1.00 0.27 H new ATOM 0 HG2 GLU A 69 3.938 -6.819 -2.365 1.00 0.28 H new ATOM 0 HG3 GLU A 69 2.979 -6.269 -1.005 1.00 0.28 H new ATOM 778 N GLU A 70 2.188 -5.878 -5.172 1.00 0.27 N ATOM 779 CA GLU A 70 2.986 -5.286 -6.239 1.00 0.29 C ATOM 780 C GLU A 70 2.558 -3.844 -6.491 1.00 0.27 C ATOM 781 O GLU A 70 3.363 -2.921 -6.375 1.00 0.28 O ATOM 782 CB GLU A 70 2.842 -6.108 -7.523 1.00 0.35 C ATOM 783 CG GLU A 70 3.985 -5.907 -8.502 1.00 0.42 C ATOM 784 CD GLU A 70 5.299 -6.463 -7.987 1.00 0.64 C ATOM 785 OE1 GLU A 70 5.954 -5.779 -7.172 1.00 1.11 O ATOM 786 OE2 GLU A 70 5.672 -7.582 -8.396 1.00 1.27 O ATOM 0 H GLU A 70 1.722 -6.747 -5.431 1.00 0.27 H new ATOM 0 HA GLU A 70 4.031 -5.289 -5.931 1.00 0.29 H new ATOM 0 HB2 GLU A 70 2.778 -7.165 -7.263 1.00 0.35 H new ATOM 0 HB3 GLU A 70 1.905 -5.843 -8.012 1.00 0.35 H new ATOM 0 HG2 GLU A 70 3.737 -6.388 -9.448 1.00 0.42 H new ATOM 0 HG3 GLU A 70 4.100 -4.843 -8.706 1.00 0.42 H new ATOM 793 N THR A 71 1.289 -3.649 -6.833 1.00 0.27 N ATOM 794 CA THR A 71 0.783 -2.301 -7.086 1.00 0.27 C ATOM 795 C THR A 71 1.149 -1.381 -5.935 1.00 0.23 C ATOM 796 O THR A 71 1.732 -0.315 -6.135 1.00 0.28 O ATOM 797 CB THR A 71 -0.732 -2.290 -7.265 1.00 0.28 C ATOM 798 OG1 THR A 71 -1.117 -3.038 -8.406 1.00 0.35 O ATOM 799 CG2 THR A 71 -1.279 -0.884 -7.413 1.00 0.31 C ATOM 0 H THR A 71 0.600 -4.393 -6.941 1.00 0.27 H new ATOM 0 HA THR A 71 1.244 -1.950 -8.010 1.00 0.27 H new ATOM 0 HB THR A 71 -1.146 -2.741 -6.363 1.00 0.28 H new ATOM 0 HG1 THR A 71 -2.050 -3.322 -8.312 1.00 0.35 H new ATOM 0 HG21 THR A 71 -2.361 -0.926 -7.538 1.00 0.31 H new ATOM 0 HG22 THR A 71 -1.039 -0.304 -6.522 1.00 0.31 H new ATOM 0 HG23 THR A 71 -0.831 -0.409 -8.286 1.00 0.31 H new ATOM 807 N ALA A 72 0.814 -1.804 -4.721 1.00 0.16 N ATOM 808 CA ALA A 72 1.126 -1.020 -3.543 1.00 0.15 C ATOM 809 C ALA A 72 2.604 -0.639 -3.570 1.00 0.17 C ATOM 810 O ALA A 72 2.964 0.516 -3.342 1.00 0.23 O ATOM 811 CB ALA A 72 0.763 -1.786 -2.283 1.00 0.16 C ATOM 0 H ALA A 72 0.329 -2.681 -4.532 1.00 0.16 H new ATOM 0 HA ALA A 72 0.535 -0.104 -3.542 1.00 0.15 H new ATOM 0 HB1 ALA A 72 1.004 -1.182 -1.408 1.00 0.16 H new ATOM 0 HB2 ALA A 72 -0.304 -2.009 -2.287 1.00 0.16 H new ATOM 0 HB3 ALA A 72 1.328 -2.717 -2.248 1.00 0.16 H new ATOM 817 N HIS A 73 3.452 -1.616 -3.901 1.00 0.17 N ATOM 818 CA HIS A 73 4.887 -1.368 -4.016 1.00 0.23 C ATOM 819 C HIS A 73 5.098 -0.196 -4.972 1.00 0.25 C ATOM 820 O HIS A 73 5.822 0.753 -4.671 1.00 0.32 O ATOM 821 CB HIS A 73 5.627 -2.601 -4.556 1.00 0.27 C ATOM 822 CG HIS A 73 6.060 -3.587 -3.513 1.00 0.28 C ATOM 823 ND1 HIS A 73 7.293 -3.534 -2.899 1.00 0.33 N ATOM 824 CD2 HIS A 73 5.436 -4.677 -2.998 1.00 0.28 C ATOM 825 CE1 HIS A 73 7.412 -4.546 -2.060 1.00 0.35 C ATOM 826 NE2 HIS A 73 6.300 -5.254 -2.099 1.00 0.31 N ATOM 0 H HIS A 73 3.171 -2.578 -4.092 1.00 0.17 H new ATOM 0 HA HIS A 73 5.286 -1.142 -3.027 1.00 0.23 H new ATOM 0 HB2 HIS A 73 4.980 -3.111 -5.270 1.00 0.27 H new ATOM 0 HB3 HIS A 73 6.507 -2.266 -5.106 1.00 0.27 H new ATOM 0 HD1 HIS A 73 8.004 -2.822 -3.067 1.00 0.33 H new ATOM 0 HD2 HIS A 73 4.445 -5.026 -3.248 1.00 0.28 H new ATOM 0 HE1 HIS A 73 8.274 -4.758 -1.445 1.00 0.35 H new ATOM 834 N LYS A 74 4.438 -0.282 -6.128 1.00 0.23 N ATOM 835 CA LYS A 74 4.514 0.753 -7.151 1.00 0.28 C ATOM 836 C LYS A 74 4.029 2.090 -6.609 1.00 0.31 C ATOM 837 O LYS A 74 4.662 3.125 -6.818 1.00 0.54 O ATOM 838 CB LYS A 74 3.676 0.346 -8.365 1.00 0.37 C ATOM 839 CG LYS A 74 4.339 -0.722 -9.221 1.00 0.58 C ATOM 840 CD LYS A 74 3.602 -2.049 -9.150 1.00 0.64 C ATOM 841 CE LYS A 74 2.868 -2.356 -10.449 1.00 1.29 C ATOM 842 NZ LYS A 74 3.286 -3.662 -11.027 1.00 1.78 N ATOM 0 H LYS A 74 3.839 -1.069 -6.377 1.00 0.23 H new ATOM 0 HA LYS A 74 5.556 0.864 -7.451 1.00 0.28 H new ATOM 0 HB2 LYS A 74 2.708 -0.021 -8.023 1.00 0.37 H new ATOM 0 HB3 LYS A 74 3.485 1.227 -8.978 1.00 0.37 H new ATOM 0 HG2 LYS A 74 4.378 -0.384 -10.257 1.00 0.58 H new ATOM 0 HG3 LYS A 74 5.369 -0.862 -8.893 1.00 0.58 H new ATOM 0 HD2 LYS A 74 4.311 -2.848 -8.935 1.00 0.64 H new ATOM 0 HD3 LYS A 74 2.889 -2.026 -8.326 1.00 0.64 H new ATOM 0 HE2 LYS A 74 1.794 -2.368 -10.265 1.00 1.29 H new ATOM 0 HE3 LYS A 74 3.059 -1.562 -11.171 1.00 1.29 H new ATOM 0 HZ1 LYS A 74 2.954 -3.729 -12.010 1.00 1.78 H new ATOM 0 HZ2 LYS A 74 4.323 -3.735 -11.007 1.00 1.78 H new ATOM 0 HZ3 LYS A 74 2.874 -4.437 -10.469 1.00 1.78 H new ATOM 856 N VAL A 75 2.904 2.059 -5.906 1.00 0.21 N ATOM 857 CA VAL A 75 2.339 3.266 -5.328 1.00 0.21 C ATOM 858 C VAL A 75 3.284 3.853 -4.289 1.00 0.21 C ATOM 859 O VAL A 75 3.725 4.994 -4.408 1.00 0.29 O ATOM 860 CB VAL A 75 0.972 2.988 -4.691 1.00 0.20 C ATOM 861 CG1 VAL A 75 0.363 4.268 -4.135 1.00 0.24 C ATOM 862 CG2 VAL A 75 0.060 2.349 -5.722 1.00 0.21 C ATOM 0 H VAL A 75 2.367 1.211 -5.724 1.00 0.21 H new ATOM 0 HA VAL A 75 2.203 3.987 -6.134 1.00 0.21 H new ATOM 0 HB VAL A 75 1.097 2.300 -3.855 1.00 0.20 H new ATOM 0 HG11 VAL A 75 -0.606 4.046 -3.688 1.00 0.24 H new ATOM 0 HG12 VAL A 75 1.025 4.686 -3.377 1.00 0.24 H new ATOM 0 HG13 VAL A 75 0.234 4.990 -4.942 1.00 0.24 H new ATOM 0 HG21 VAL A 75 -0.913 2.150 -5.273 1.00 0.21 H new ATOM 0 HG22 VAL A 75 -0.062 3.025 -6.568 1.00 0.21 H new ATOM 0 HG23 VAL A 75 0.500 1.413 -6.066 1.00 0.21 H new ATOM 872 N ALA A 76 3.594 3.061 -3.269 1.00 0.14 N ATOM 873 CA ALA A 76 4.492 3.500 -2.208 1.00 0.16 C ATOM 874 C ALA A 76 5.742 4.151 -2.782 1.00 0.19 C ATOM 875 O ALA A 76 6.139 5.236 -2.355 1.00 0.24 O ATOM 876 CB ALA A 76 4.854 2.330 -1.315 1.00 0.16 C ATOM 0 H ALA A 76 3.237 2.112 -3.154 1.00 0.14 H new ATOM 0 HA ALA A 76 3.976 4.250 -1.609 1.00 0.16 H new ATOM 0 HB1 ALA A 76 5.525 2.669 -0.526 1.00 0.16 H new ATOM 0 HB2 ALA A 76 3.948 1.919 -0.869 1.00 0.16 H new ATOM 0 HB3 ALA A 76 5.349 1.560 -1.907 1.00 0.16 H new ATOM 882 N TRP A 77 6.349 3.495 -3.763 1.00 0.18 N ATOM 883 CA TRP A 77 7.541 4.042 -4.395 1.00 0.23 C ATOM 884 C TRP A 77 7.215 5.396 -5.003 1.00 0.26 C ATOM 885 O TRP A 77 7.974 6.349 -4.855 1.00 0.30 O ATOM 886 CB TRP A 77 8.090 3.097 -5.459 1.00 0.26 C ATOM 887 CG TRP A 77 9.147 2.173 -4.941 1.00 0.25 C ATOM 888 CD1 TRP A 77 9.057 0.824 -4.846 1.00 0.32 C ATOM 889 CD2 TRP A 77 10.443 2.528 -4.436 1.00 0.29 C ATOM 890 NE1 TRP A 77 10.217 0.301 -4.330 1.00 0.32 N ATOM 891 CE2 TRP A 77 11.085 1.330 -4.066 1.00 0.30 C ATOM 892 CE3 TRP A 77 11.122 3.737 -4.264 1.00 0.43 C ATOM 893 CZ2 TRP A 77 12.373 1.309 -3.534 1.00 0.38 C ATOM 894 CZ3 TRP A 77 12.397 3.714 -3.736 1.00 0.54 C ATOM 895 CH2 TRP A 77 13.012 2.508 -3.376 1.00 0.50 C ATOM 0 H TRP A 77 6.041 2.596 -4.134 1.00 0.18 H new ATOM 0 HA TRP A 77 8.313 4.161 -3.635 1.00 0.23 H new ATOM 0 HB2 TRP A 77 7.270 2.507 -5.869 1.00 0.26 H new ATOM 0 HB3 TRP A 77 8.501 3.685 -6.280 1.00 0.26 H new ATOM 0 HD1 TRP A 77 8.194 0.242 -5.135 1.00 0.32 H new ATOM 0 HE1 TRP A 77 10.403 -0.689 -4.169 1.00 0.32 H new ATOM 0 HE3 TRP A 77 10.658 4.672 -4.539 1.00 0.43 H new ATOM 0 HZ2 TRP A 77 12.849 0.380 -3.257 1.00 0.38 H new ATOM 0 HZ3 TRP A 77 12.930 4.643 -3.598 1.00 0.54 H new ATOM 0 HH2 TRP A 77 14.011 2.525 -2.965 1.00 0.50 H new ATOM 906 N ALA A 78 6.063 5.483 -5.674 1.00 0.24 N ATOM 907 CA ALA A 78 5.634 6.739 -6.278 1.00 0.27 C ATOM 908 C ALA A 78 5.721 7.863 -5.250 1.00 0.29 C ATOM 909 O ALA A 78 6.228 8.946 -5.538 1.00 0.39 O ATOM 910 CB ALA A 78 4.221 6.617 -6.834 1.00 0.27 C ATOM 0 H ALA A 78 5.419 4.704 -5.810 1.00 0.24 H new ATOM 0 HA ALA A 78 6.297 6.975 -7.110 1.00 0.27 H new ATOM 0 HB1 ALA A 78 3.922 7.566 -7.280 1.00 0.27 H new ATOM 0 HB2 ALA A 78 4.195 5.835 -7.593 1.00 0.27 H new ATOM 0 HB3 ALA A 78 3.533 6.362 -6.027 1.00 0.27 H new ATOM 916 N ALA A 79 5.255 7.575 -4.035 1.00 0.24 N ATOM 917 CA ALA A 79 5.314 8.533 -2.946 1.00 0.24 C ATOM 918 C ALA A 79 6.767 8.819 -2.625 1.00 0.25 C ATOM 919 O ALA A 79 7.174 9.971 -2.471 1.00 0.32 O ATOM 920 CB ALA A 79 4.582 7.988 -1.729 1.00 0.23 C ATOM 0 H ALA A 79 4.832 6.681 -3.786 1.00 0.24 H new ATOM 0 HA ALA A 79 4.825 9.462 -3.239 1.00 0.24 H new ATOM 0 HB1 ALA A 79 4.633 8.715 -0.918 1.00 0.23 H new ATOM 0 HB2 ALA A 79 3.539 7.802 -1.985 1.00 0.23 H new ATOM 0 HB3 ALA A 79 5.049 7.056 -1.411 1.00 0.23 H new ATOM 926 N VAL A 80 7.554 7.749 -2.549 1.00 0.21 N ATOM 927 CA VAL A 80 8.965 7.860 -2.271 1.00 0.22 C ATOM 928 C VAL A 80 9.650 8.703 -3.346 1.00 0.26 C ATOM 929 O VAL A 80 10.366 9.645 -3.035 1.00 0.31 O ATOM 930 CB VAL A 80 9.618 6.467 -2.169 1.00 0.19 C ATOM 931 CG1 VAL A 80 11.114 6.600 -1.963 1.00 0.19 C ATOM 932 CG2 VAL A 80 8.992 5.685 -1.023 1.00 0.20 C ATOM 0 H VAL A 80 7.226 6.792 -2.679 1.00 0.21 H new ATOM 0 HA VAL A 80 9.088 8.357 -1.309 1.00 0.22 H new ATOM 0 HB VAL A 80 9.446 5.927 -3.100 1.00 0.19 H new ATOM 0 HG11 VAL A 80 11.561 5.608 -1.893 1.00 0.19 H new ATOM 0 HG12 VAL A 80 11.551 7.136 -2.805 1.00 0.19 H new ATOM 0 HG13 VAL A 80 11.307 7.151 -1.043 1.00 0.19 H new ATOM 0 HG21 VAL A 80 9.458 4.702 -0.956 1.00 0.20 H new ATOM 0 HG22 VAL A 80 9.146 6.224 -0.088 1.00 0.20 H new ATOM 0 HG23 VAL A 80 7.923 5.569 -1.203 1.00 0.20 H new ATOM 942 N LYS A 81 9.423 8.371 -4.613 1.00 0.25 N ATOM 943 CA LYS A 81 10.022 9.125 -5.709 1.00 0.31 C ATOM 944 C LYS A 81 9.497 10.560 -5.740 1.00 0.40 C ATOM 945 O LYS A 81 10.073 11.428 -6.395 1.00 0.66 O ATOM 946 CB LYS A 81 9.728 8.447 -7.048 1.00 0.36 C ATOM 947 CG LYS A 81 9.965 6.946 -7.040 1.00 0.45 C ATOM 948 CD LYS A 81 10.572 6.475 -8.352 1.00 0.73 C ATOM 949 CE LYS A 81 10.480 4.965 -8.496 1.00 0.68 C ATOM 950 NZ LYS A 81 11.400 4.446 -9.547 1.00 1.55 N ATOM 0 H LYS A 81 8.834 7.591 -4.905 1.00 0.25 H new ATOM 0 HA LYS A 81 11.099 9.149 -5.544 1.00 0.31 H new ATOM 0 HB2 LYS A 81 8.691 8.640 -7.323 1.00 0.36 H new ATOM 0 HB3 LYS A 81 10.352 8.900 -7.819 1.00 0.36 H new ATOM 0 HG2 LYS A 81 10.629 6.685 -6.216 1.00 0.45 H new ATOM 0 HG3 LYS A 81 9.022 6.428 -6.867 1.00 0.45 H new ATOM 0 HD2 LYS A 81 10.057 6.953 -9.185 1.00 0.73 H new ATOM 0 HD3 LYS A 81 11.616 6.784 -8.403 1.00 0.73 H new ATOM 0 HE2 LYS A 81 10.718 4.495 -7.542 1.00 0.68 H new ATOM 0 HE3 LYS A 81 9.455 4.686 -8.742 1.00 0.68 H new ATOM 0 HZ1 LYS A 81 11.305 3.412 -9.612 1.00 1.55 H new ATOM 0 HZ2 LYS A 81 11.157 4.874 -10.463 1.00 1.55 H new ATOM 0 HZ3 LYS A 81 12.381 4.689 -9.301 1.00 1.55 H new ATOM 964 N HIS A 82 8.398 10.803 -5.028 1.00 0.32 N ATOM 965 CA HIS A 82 7.796 12.130 -4.971 1.00 0.37 C ATOM 966 C HIS A 82 8.477 12.981 -3.906 1.00 0.61 C ATOM 967 O HIS A 82 8.877 14.117 -4.161 1.00 1.20 O ATOM 968 CB HIS A 82 6.301 12.019 -4.671 1.00 0.54 C ATOM 969 CG HIS A 82 5.516 13.230 -5.071 1.00 0.67 C ATOM 970 ND1 HIS A 82 5.416 13.669 -6.374 1.00 1.21 N ATOM 971 CD2 HIS A 82 4.784 14.097 -4.331 1.00 1.16 C ATOM 972 CE1 HIS A 82 4.660 14.751 -6.420 1.00 1.10 C ATOM 973 NE2 HIS A 82 4.262 15.031 -5.192 1.00 1.00 N ATOM 0 H HIS A 82 7.907 10.095 -4.482 1.00 0.32 H new ATOM 0 HA HIS A 82 7.930 12.610 -5.940 1.00 0.37 H new ATOM 0 HB2 HIS A 82 5.899 11.149 -5.189 1.00 0.54 H new ATOM 0 HB3 HIS A 82 6.165 11.845 -3.604 1.00 0.54 H new ATOM 0 HD2 HIS A 82 4.638 14.060 -3.262 1.00 1.16 H new ATOM 0 HE1 HIS A 82 4.410 15.311 -7.309 1.00 1.10 H new ATOM 0 HE2 HIS A 82 3.664 15.814 -4.926 1.00 1.00 H new ATOM 981 N GLU A 83 8.601 12.418 -2.712 1.00 0.36 N ATOM 982 CA GLU A 83 9.232 13.110 -1.593 1.00 0.48 C ATOM 983 C GLU A 83 10.714 12.770 -1.504 1.00 0.45 C ATOM 984 O GLU A 83 11.460 13.422 -0.779 1.00 0.86 O ATOM 985 CB GLU A 83 8.530 12.742 -0.284 1.00 0.65 C ATOM 986 CG GLU A 83 7.046 12.460 -0.458 1.00 0.70 C ATOM 987 CD GLU A 83 6.204 12.980 0.691 1.00 0.99 C ATOM 988 OE1 GLU A 83 6.648 13.925 1.374 1.00 1.20 O ATOM 989 OE2 GLU A 83 5.100 12.438 0.907 1.00 1.34 O ATOM 0 H GLU A 83 8.271 11.478 -2.491 1.00 0.36 H new ATOM 0 HA GLU A 83 9.138 14.183 -1.761 1.00 0.48 H new ATOM 0 HB2 GLU A 83 9.012 11.863 0.145 1.00 0.65 H new ATOM 0 HB3 GLU A 83 8.657 13.556 0.430 1.00 0.65 H new ATOM 0 HG2 GLU A 83 6.702 12.914 -1.387 1.00 0.70 H new ATOM 0 HG3 GLU A 83 6.895 11.385 -0.554 1.00 0.70 H new ATOM 996 N TYR A 84 11.126 11.737 -2.230 1.00 0.32 N ATOM 997 CA TYR A 84 12.519 11.301 -2.225 1.00 0.35 C ATOM 998 C TYR A 84 13.035 11.061 -3.642 1.00 0.39 C ATOM 999 O TYR A 84 12.274 10.722 -4.549 1.00 0.45 O ATOM 1000 CB TYR A 84 12.676 10.033 -1.380 1.00 0.30 C ATOM 1001 CG TYR A 84 12.622 10.306 0.104 1.00 0.26 C ATOM 1002 CD1 TYR A 84 11.408 10.439 0.758 1.00 0.29 C ATOM 1003 CD2 TYR A 84 13.786 10.455 0.841 1.00 0.36 C ATOM 1004 CE1 TYR A 84 11.356 10.710 2.112 1.00 0.32 C ATOM 1005 CE2 TYR A 84 13.744 10.730 2.194 1.00 0.36 C ATOM 1006 CZ TYR A 84 12.527 10.858 2.824 1.00 0.29 C ATOM 1007 OH TYR A 84 12.481 11.135 4.169 1.00 0.36 O ATOM 0 H TYR A 84 10.515 11.184 -2.831 1.00 0.32 H new ATOM 0 HA TYR A 84 13.116 12.099 -1.784 1.00 0.35 H new ATOM 0 HB2 TYR A 84 11.888 9.327 -1.643 1.00 0.30 H new ATOM 0 HB3 TYR A 84 13.626 9.556 -1.622 1.00 0.30 H new ATOM 0 HD1 TYR A 84 10.489 10.329 0.202 1.00 0.29 H new ATOM 0 HD2 TYR A 84 14.742 10.354 0.349 1.00 0.36 H new ATOM 0 HE1 TYR A 84 10.402 10.805 2.610 1.00 0.32 H new ATOM 0 HE2 TYR A 84 14.660 10.844 2.754 1.00 0.36 H new ATOM 0 HH TYR A 84 13.393 11.207 4.520 1.00 0.36 H new ATOM 1017 N ALA A 85 14.339 11.239 -3.810 1.00 0.44 N ATOM 1018 CA ALA A 85 14.994 11.047 -5.099 1.00 0.51 C ATOM 1019 C ALA A 85 16.111 10.019 -4.988 1.00 0.64 C ATOM 1020 O ALA A 85 16.830 9.994 -3.994 1.00 0.68 O ATOM 1021 CB ALA A 85 15.552 12.369 -5.605 1.00 0.52 C ATOM 0 H ALA A 85 14.971 11.519 -3.060 1.00 0.44 H new ATOM 0 HA ALA A 85 14.253 10.677 -5.808 1.00 0.51 H new ATOM 0 HB1 ALA A 85 16.039 12.214 -6.568 1.00 0.52 H new ATOM 0 HB2 ALA A 85 14.740 13.086 -5.721 1.00 0.52 H new ATOM 0 HB3 ALA A 85 16.278 12.755 -4.890 1.00 0.52 H new ATOM 1027 N LYS A 86 16.282 9.195 -6.020 1.00 0.80 N ATOM 1028 CA LYS A 86 17.351 8.204 -6.016 1.00 1.00 C ATOM 1029 C LYS A 86 18.592 8.794 -6.652 1.00 1.41 C ATOM 1030 O LYS A 86 18.578 9.153 -7.830 1.00 1.94 O ATOM 1031 CB LYS A 86 16.951 6.936 -6.768 1.00 1.31 C ATOM 1032 CG LYS A 86 17.845 5.745 -6.460 1.00 1.31 C ATOM 1033 CD LYS A 86 17.308 4.464 -7.083 1.00 1.52 C ATOM 1034 CE LYS A 86 18.040 4.119 -8.369 1.00 2.11 C ATOM 1035 NZ LYS A 86 17.357 4.686 -9.563 1.00 3.09 N ATOM 0 H LYS A 86 15.701 9.194 -6.859 1.00 0.80 H new ATOM 0 HA LYS A 86 17.550 7.933 -4.979 1.00 1.00 H new ATOM 0 HB2 LYS A 86 15.921 6.683 -6.516 1.00 1.31 H new ATOM 0 HB3 LYS A 86 16.978 7.134 -7.840 1.00 1.31 H new ATOM 0 HG2 LYS A 86 18.851 5.938 -6.834 1.00 1.31 H new ATOM 0 HG3 LYS A 86 17.925 5.619 -5.380 1.00 1.31 H new ATOM 0 HD2 LYS A 86 17.410 3.643 -6.374 1.00 1.52 H new ATOM 0 HD3 LYS A 86 16.243 4.577 -7.288 1.00 1.52 H new ATOM 0 HE2 LYS A 86 19.060 4.499 -8.319 1.00 2.11 H new ATOM 0 HE3 LYS A 86 18.108 3.036 -8.469 1.00 2.11 H new ATOM 0 HZ1 LYS A 86 17.886 4.429 -10.420 1.00 3.09 H new ATOM 0 HZ2 LYS A 86 16.392 4.304 -9.625 1.00 3.09 H new ATOM 0 HZ3 LYS A 86 17.315 5.722 -9.480 1.00 3.09 H new ATOM 1049 N GLY A 87 19.666 8.902 -5.882 1.00 1.29 N ATOM 1050 CA GLY A 87 20.882 9.460 -6.423 1.00 1.77 C ATOM 1051 C GLY A 87 21.382 8.676 -7.614 1.00 2.25 C ATOM 1052 O GLY A 87 20.702 7.767 -8.090 1.00 2.39 O ATOM 0 H GLY A 87 19.715 8.616 -4.904 1.00 1.29 H new ATOM 0 HA2 GLY A 87 20.707 10.495 -6.717 1.00 1.77 H new ATOM 0 HA3 GLY A 87 21.650 9.474 -5.650 1.00 1.77 H new ATOM 1056 N ASP A 88 22.563 9.021 -8.103 1.00 2.65 N ATOM 1057 CA ASP A 88 23.132 8.335 -9.253 1.00 3.15 C ATOM 1058 C ASP A 88 23.776 7.008 -8.857 1.00 2.99 C ATOM 1059 O ASP A 88 24.738 6.571 -9.489 1.00 3.40 O ATOM 1060 CB ASP A 88 24.162 9.228 -9.948 1.00 3.64 C ATOM 1061 CG ASP A 88 25.238 9.723 -9.002 1.00 3.89 C ATOM 1062 OD1 ASP A 88 24.998 9.729 -7.777 1.00 4.30 O ATOM 1063 OD2 ASP A 88 26.324 10.107 -9.487 1.00 4.11 O ATOM 0 H ASP A 88 23.144 9.769 -7.724 1.00 2.65 H new ATOM 0 HA ASP A 88 22.316 8.119 -9.943 1.00 3.15 H new ATOM 0 HB2 ASP A 88 24.627 8.673 -10.763 1.00 3.64 H new ATOM 0 HB3 ASP A 88 23.654 10.083 -10.394 1.00 3.64 H new ATOM 1068 N ASP A 89 23.240 6.352 -7.823 1.00 2.50 N ATOM 1069 CA ASP A 89 23.774 5.072 -7.388 1.00 2.33 C ATOM 1070 C ASP A 89 22.653 4.048 -7.268 1.00 1.98 C ATOM 1071 O ASP A 89 22.324 3.347 -8.226 1.00 1.80 O ATOM 1072 CB ASP A 89 24.528 5.236 -6.063 1.00 2.17 C ATOM 1073 CG ASP A 89 25.592 6.315 -6.134 1.00 2.86 C ATOM 1074 OD1 ASP A 89 26.444 6.251 -7.044 1.00 3.11 O ATOM 1075 OD2 ASP A 89 25.570 7.225 -5.280 1.00 3.51 O ATOM 0 H ASP A 89 22.444 6.688 -7.280 1.00 2.50 H new ATOM 0 HA ASP A 89 24.482 4.707 -8.133 1.00 2.33 H new ATOM 0 HB2 ASP A 89 23.819 5.480 -5.272 1.00 2.17 H new ATOM 0 HB3 ASP A 89 24.993 4.288 -5.793 1.00 2.17 H new ATOM 1080 N ASP A 90 22.061 3.990 -6.094 1.00 2.01 N ATOM 1081 CA ASP A 90 20.960 3.089 -5.814 1.00 1.83 C ATOM 1082 C ASP A 90 20.387 3.433 -4.455 1.00 1.46 C ATOM 1083 O ASP A 90 19.834 2.588 -3.758 1.00 1.56 O ATOM 1084 CB ASP A 90 21.431 1.637 -5.853 1.00 2.05 C ATOM 1085 CG ASP A 90 20.773 0.836 -6.962 1.00 2.47 C ATOM 1086 OD1 ASP A 90 20.057 1.440 -7.788 1.00 2.68 O ATOM 1087 OD2 ASP A 90 20.974 -0.396 -7.004 1.00 2.98 O ATOM 0 H ASP A 90 22.331 4.571 -5.300 1.00 2.01 H new ATOM 0 HA ASP A 90 20.188 3.204 -6.574 1.00 1.83 H new ATOM 0 HB2 ASP A 90 22.513 1.614 -5.987 1.00 2.05 H new ATOM 0 HB3 ASP A 90 21.218 1.165 -4.894 1.00 2.05 H new ATOM 1092 N LYS A 91 20.535 4.701 -4.100 1.00 1.26 N ATOM 1093 CA LYS A 91 20.047 5.219 -2.836 1.00 0.94 C ATOM 1094 C LYS A 91 19.172 6.435 -3.071 1.00 0.97 C ATOM 1095 O LYS A 91 19.234 7.052 -4.130 1.00 1.41 O ATOM 1096 CB LYS A 91 21.222 5.599 -1.956 1.00 1.05 C ATOM 1097 CG LYS A 91 21.616 4.512 -0.981 1.00 0.97 C ATOM 1098 CD LYS A 91 22.811 4.921 -0.138 1.00 1.26 C ATOM 1099 CE LYS A 91 23.804 3.779 0.009 1.00 1.48 C ATOM 1100 NZ LYS A 91 23.366 2.788 1.028 1.00 2.02 N ATOM 0 H LYS A 91 20.998 5.398 -4.683 1.00 1.26 H new ATOM 0 HA LYS A 91 19.455 4.449 -2.342 1.00 0.94 H new ATOM 0 HB2 LYS A 91 22.077 5.838 -2.588 1.00 1.05 H new ATOM 0 HB3 LYS A 91 20.973 6.503 -1.400 1.00 1.05 H new ATOM 0 HG2 LYS A 91 20.772 4.284 -0.330 1.00 0.97 H new ATOM 0 HG3 LYS A 91 21.852 3.600 -1.529 1.00 0.97 H new ATOM 0 HD2 LYS A 91 23.305 5.778 -0.596 1.00 1.26 H new ATOM 0 HD3 LYS A 91 22.471 5.239 0.848 1.00 1.26 H new ATOM 0 HE2 LYS A 91 23.928 3.280 -0.952 1.00 1.48 H new ATOM 0 HE3 LYS A 91 24.779 4.180 0.288 1.00 1.48 H new ATOM 0 HZ1 LYS A 91 24.071 2.026 1.097 1.00 2.02 H new ATOM 0 HZ2 LYS A 91 23.272 3.258 1.951 1.00 2.02 H new ATOM 0 HZ3 LYS A 91 22.448 2.386 0.749 1.00 2.02 H new ATOM 1114 N TRP A 92 18.347 6.771 -2.088 1.00 0.52 N ATOM 1115 CA TRP A 92 17.454 7.914 -2.226 1.00 0.45 C ATOM 1116 C TRP A 92 17.683 8.975 -1.152 1.00 0.43 C ATOM 1117 O TRP A 92 18.299 8.718 -0.120 1.00 0.52 O ATOM 1118 CB TRP A 92 15.993 7.461 -2.190 1.00 0.42 C ATOM 1119 CG TRP A 92 15.701 6.344 -3.141 1.00 0.49 C ATOM 1120 CD1 TRP A 92 16.179 5.073 -3.068 1.00 0.60 C ATOM 1121 CD2 TRP A 92 14.869 6.397 -4.304 1.00 0.53 C ATOM 1122 NE1 TRP A 92 15.697 4.326 -4.114 1.00 0.72 N ATOM 1123 CE2 TRP A 92 14.891 5.117 -4.888 1.00 0.68 C ATOM 1124 CE3 TRP A 92 14.108 7.402 -4.909 1.00 0.52 C ATOM 1125 CZ2 TRP A 92 14.180 4.813 -6.046 1.00 0.79 C ATOM 1126 CZ3 TRP A 92 13.402 7.099 -6.059 1.00 0.62 C ATOM 1127 CH2 TRP A 92 13.444 5.813 -6.618 1.00 0.75 C ATOM 0 H TRP A 92 18.277 6.277 -1.199 1.00 0.52 H new ATOM 0 HA TRP A 92 17.680 8.367 -3.191 1.00 0.45 H new ATOM 0 HB2 TRP A 92 15.742 7.143 -1.178 1.00 0.42 H new ATOM 0 HB3 TRP A 92 15.350 8.309 -2.426 1.00 0.42 H new ATOM 0 HD1 TRP A 92 16.842 4.705 -2.299 1.00 0.60 H new ATOM 0 HE1 TRP A 92 15.905 3.342 -4.286 1.00 0.72 H new ATOM 0 HE3 TRP A 92 14.072 8.395 -4.487 1.00 0.52 H new ATOM 0 HZ2 TRP A 92 14.209 3.823 -6.477 1.00 0.79 H new ATOM 0 HZ3 TRP A 92 12.808 7.865 -6.535 1.00 0.62 H new ATOM 0 HH2 TRP A 92 12.884 5.609 -7.518 1.00 0.75 H new ATOM 1138 N HIS A 93 17.153 10.167 -1.417 1.00 0.40 N ATOM 1139 CA HIS A 93 17.244 11.301 -0.502 1.00 0.48 C ATOM 1140 C HIS A 93 15.995 12.162 -0.670 1.00 0.48 C ATOM 1141 O HIS A 93 15.525 12.359 -1.790 1.00 0.46 O ATOM 1142 CB HIS A 93 18.509 12.121 -0.767 1.00 0.62 C ATOM 1143 CG HIS A 93 18.654 12.564 -2.189 1.00 0.75 C ATOM 1144 ND1 HIS A 93 18.680 13.890 -2.563 1.00 1.11 N ATOM 1145 CD2 HIS A 93 18.789 11.850 -3.331 1.00 0.83 C ATOM 1146 CE1 HIS A 93 18.824 13.976 -3.873 1.00 1.15 C ATOM 1147 NE2 HIS A 93 18.892 12.752 -4.363 1.00 0.95 N ATOM 0 H HIS A 93 16.646 10.374 -2.277 1.00 0.40 H new ATOM 0 HA HIS A 93 17.305 10.937 0.524 1.00 0.48 H new ATOM 0 HB2 HIS A 93 18.504 12.999 -0.121 1.00 0.62 H new ATOM 0 HB3 HIS A 93 19.380 11.527 -0.490 1.00 0.62 H new ATOM 0 HD2 HIS A 93 18.812 10.774 -3.415 1.00 0.83 H new ATOM 0 HE1 HIS A 93 18.877 14.890 -4.445 1.00 1.15 H new ATOM 0 HE2 HIS A 93 19.003 12.514 -5.349 1.00 0.95 H new ATOM 1155 N LYS A 94 15.424 12.632 0.436 1.00 0.49 N ATOM 1156 CA LYS A 94 14.193 13.417 0.362 1.00 0.48 C ATOM 1157 C LYS A 94 14.304 14.620 -0.560 1.00 0.49 C ATOM 1158 O LYS A 94 15.155 15.492 -0.384 1.00 0.51 O ATOM 1159 CB LYS A 94 13.712 13.876 1.732 1.00 0.58 C ATOM 1160 CG LYS A 94 12.207 14.100 1.759 1.00 0.57 C ATOM 1161 CD LYS A 94 11.737 14.651 3.097 1.00 0.75 C ATOM 1162 CE LYS A 94 10.234 14.491 3.265 1.00 0.86 C ATOM 1163 NZ LYS A 94 9.755 15.087 4.543 1.00 0.93 N ATOM 0 H LYS A 94 15.785 12.487 1.379 1.00 0.49 H new ATOM 0 HA LYS A 94 13.456 12.734 -0.060 1.00 0.48 H new ATOM 0 HB2 LYS A 94 13.982 13.130 2.480 1.00 0.58 H new ATOM 0 HB3 LYS A 94 14.222 14.800 2.005 1.00 0.58 H new ATOM 0 HG2 LYS A 94 11.929 14.792 0.964 1.00 0.57 H new ATOM 0 HG3 LYS A 94 11.697 13.159 1.555 1.00 0.57 H new ATOM 0 HD2 LYS A 94 12.252 14.134 3.906 1.00 0.75 H new ATOM 0 HD3 LYS A 94 12.003 15.705 3.172 1.00 0.75 H new ATOM 0 HE2 LYS A 94 9.722 14.966 2.428 1.00 0.86 H new ATOM 0 HE3 LYS A 94 9.976 13.432 3.238 1.00 0.86 H new ATOM 0 HZ1 LYS A 94 8.726 14.958 4.622 1.00 0.93 H new ATOM 0 HZ2 LYS A 94 10.225 14.617 5.343 1.00 0.93 H new ATOM 0 HZ3 LYS A 94 9.979 16.102 4.558 1.00 0.93 H new ATOM 1177 N LYS A 95 13.411 14.644 -1.538 1.00 0.52 N ATOM 1178 CA LYS A 95 13.339 15.712 -2.511 1.00 0.58 C ATOM 1179 C LYS A 95 12.463 16.855 -2.007 1.00 0.68 C ATOM 1180 O LYS A 95 12.681 18.021 -2.341 1.00 0.93 O ATOM 1181 CB LYS A 95 12.766 15.175 -3.802 1.00 0.56 C ATOM 1182 CG LYS A 95 13.829 14.753 -4.792 1.00 0.56 C ATOM 1183 CD LYS A 95 14.229 15.901 -5.695 1.00 0.65 C ATOM 1184 CE LYS A 95 13.516 15.822 -7.035 1.00 0.96 C ATOM 1185 NZ LYS A 95 14.271 16.524 -8.111 1.00 1.87 N ATOM 0 H LYS A 95 12.712 13.914 -1.676 1.00 0.52 H new ATOM 0 HA LYS A 95 14.346 16.096 -2.677 1.00 0.58 H new ATOM 0 HB2 LYS A 95 12.125 14.322 -3.581 1.00 0.56 H new ATOM 0 HB3 LYS A 95 12.135 15.938 -4.258 1.00 0.56 H new ATOM 0 HG2 LYS A 95 14.705 14.388 -4.255 1.00 0.56 H new ATOM 0 HG3 LYS A 95 13.458 13.925 -5.396 1.00 0.56 H new ATOM 0 HD2 LYS A 95 13.992 16.848 -5.210 1.00 0.65 H new ATOM 0 HD3 LYS A 95 15.307 15.884 -5.853 1.00 0.65 H new ATOM 0 HE2 LYS A 95 13.378 14.777 -7.311 1.00 0.96 H new ATOM 0 HE3 LYS A 95 12.523 16.261 -6.944 1.00 0.96 H new ATOM 0 HZ1 LYS A 95 13.750 16.446 -9.008 1.00 1.87 H new ATOM 0 HZ2 LYS A 95 14.381 17.527 -7.860 1.00 1.87 H new ATOM 0 HZ3 LYS A 95 15.210 16.089 -8.217 1.00 1.87 H new ATOM 1199 N SER A 96 11.476 16.497 -1.201 1.00 0.74 N ATOM 1200 CA SER A 96 10.547 17.468 -0.631 1.00 0.87 C ATOM 1201 C SER A 96 10.932 17.813 0.805 1.00 0.86 C ATOM 1202 O SER A 96 10.452 18.847 1.312 1.00 1.19 O ATOM 1203 CB SER A 96 9.118 16.922 -0.673 1.00 1.27 C ATOM 1204 OG SER A 96 8.160 17.967 -0.584 1.00 1.84 O ATOM 1205 OXT SER A 96 11.711 17.045 1.408 1.00 1.65 O ATOM 0 H SER A 96 11.294 15.533 -0.923 1.00 0.74 H new ATOM 0 HA SER A 96 10.599 18.378 -1.229 1.00 0.87 H new ATOM 0 HB2 SER A 96 8.967 16.366 -1.598 1.00 1.27 H new ATOM 0 HB3 SER A 96 8.971 16.221 0.148 1.00 1.27 H new ATOM 0 HG SER A 96 8.475 18.646 0.048 1.00 1.84 H new TER 1211 SER A 96