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 -16:sc= 0.0886 USER MOD Set 1.2: A 67 SER OG : rot -94:sc= 0.0436 USER MOD Set 1.3: A 71 THR OG1 : rot 149:sc= 1.51 USER MOD Set 2.1: A 40 HIS : no HD1:sc= -1.94 K(o=-2.2,f=-2.8!) USER MOD Set 2.2: A 94 LYS NZ :NH3+ -150:sc= -0.283 (180deg=0) USER MOD Set 3.1: A 23 TYR OH : rot 180:sc= -1.46 USER MOD Set 3.2: A 45 TYR OH : rot 4:sc= -0.0666 USER MOD Set 3.3: A 73 HIS : no HE2:sc= -3.18 K(o=-4.7,f=-7.8!) USER MOD Single : A 24 LYS NZ :NH3+ -158:sc= -0.0731 (180deg=-0.376) USER MOD Single : A 25 THR OG1 : rot -66:sc= -0.368 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -42:sc=0.000231 USER MOD Single : A 34 LYS NZ :NH3+ 153:sc= 0.0611 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.0883 X(o=-0.088,f=-0.0061) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.862 K(o=-0.86,f=-7.5!) USER MOD Single : A 46 LYS NZ :NH3+ -152:sc= -0.051 (180deg=-0.45) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 155:sc= -0.0349 (180deg=-0.316) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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) USER MOD Single : A 84 TYR OH : rot 180:sc= -0.654 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= -1.97 K(o=-2,f=-0.82) 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 1.442 -6.055 4.438 1.00 0.68 N ATOM 2 CA PRO A 22 2.764 -6.671 4.551 1.00 0.81 C ATOM 3 C PRO A 22 3.704 -5.840 5.422 1.00 0.62 C ATOM 4 O PRO A 22 4.744 -6.323 5.873 1.00 0.76 O ATOM 5 CB PRO A 22 3.285 -6.703 3.104 1.00 0.95 C ATOM 6 CG PRO A 22 2.159 -6.222 2.255 1.00 0.89 C ATOM 7 CD PRO A 22 1.286 -5.395 3.147 1.00 0.64 C ATOM 0 HA PRO A 22 2.711 -7.655 5.017 1.00 0.81 H new ATOM 0 HB2 PRO A 22 4.161 -6.064 2.990 1.00 0.95 H new ATOM 0 HB3 PRO A 22 3.586 -7.711 2.819 1.00 0.95 H new ATOM 0 HG2 PRO A 22 2.529 -5.632 1.416 1.00 0.89 H new ATOM 0 HG3 PRO A 22 1.603 -7.060 1.835 1.00 0.89 H new ATOM 0 HD2 PRO A 22 1.610 -4.355 3.181 1.00 0.64 H new ATOM 0 HD3 PRO A 22 0.248 -5.395 2.813 1.00 0.64 H new ATOM 15 N TYR A 23 3.320 -4.589 5.662 1.00 0.49 N ATOM 16 CA TYR A 23 4.111 -3.682 6.482 1.00 0.51 C ATOM 17 C TYR A 23 3.331 -3.286 7.727 1.00 0.77 C ATOM 18 O TYR A 23 2.109 -3.140 7.676 1.00 1.47 O ATOM 19 CB TYR A 23 4.487 -2.442 5.677 1.00 0.50 C ATOM 20 CG TYR A 23 5.146 -2.781 4.366 1.00 0.32 C ATOM 21 CD1 TYR A 23 6.053 -3.829 4.283 1.00 0.40 C ATOM 22 CD2 TYR A 23 4.862 -2.064 3.212 1.00 0.42 C ATOM 23 CE1 TYR A 23 6.657 -4.155 3.089 1.00 0.38 C ATOM 24 CE2 TYR A 23 5.463 -2.385 2.011 1.00 0.49 C ATOM 25 CZ TYR A 23 6.360 -3.431 1.955 1.00 0.32 C ATOM 26 OH TYR A 23 6.962 -3.755 0.761 1.00 0.58 O ATOM 0 H TYR A 23 2.460 -4.180 5.297 1.00 0.49 H new ATOM 0 HA TYR A 23 5.025 -4.190 6.790 1.00 0.51 H new ATOM 0 HB2 TYR A 23 3.591 -1.851 5.487 1.00 0.50 H new ATOM 0 HB3 TYR A 23 5.160 -1.820 6.268 1.00 0.50 H new ATOM 0 HD1 TYR A 23 6.289 -4.398 5.170 1.00 0.40 H new ATOM 0 HD2 TYR A 23 4.161 -1.243 3.254 1.00 0.42 H new ATOM 0 HE1 TYR A 23 7.360 -4.974 3.042 1.00 0.38 H new ATOM 0 HE2 TYR A 23 5.232 -1.820 1.120 1.00 0.49 H new ATOM 0 HH TYR A 23 6.644 -3.149 0.059 1.00 0.58 H new ATOM 36 N LYS A 24 4.025 -3.126 8.848 1.00 0.58 N ATOM 37 CA LYS A 24 3.356 -2.764 10.091 1.00 0.74 C ATOM 38 C LYS A 24 3.873 -1.449 10.667 1.00 0.46 C ATOM 39 O LYS A 24 3.091 -0.645 11.169 1.00 0.48 O ATOM 40 CB LYS A 24 3.507 -3.883 11.120 1.00 1.13 C ATOM 41 CG LYS A 24 2.765 -5.155 10.738 1.00 1.69 C ATOM 42 CD LYS A 24 1.258 -4.936 10.677 1.00 2.10 C ATOM 43 CE LYS A 24 0.599 -5.172 12.029 1.00 2.94 C ATOM 44 NZ LYS A 24 0.667 -6.602 12.444 1.00 3.49 N ATOM 0 H LYS A 24 5.036 -3.239 8.922 1.00 0.58 H new ATOM 0 HA LYS A 24 2.300 -2.624 9.858 1.00 0.74 H new ATOM 0 HB2 LYS A 24 4.565 -4.112 11.245 1.00 1.13 H new ATOM 0 HB3 LYS A 24 3.140 -3.532 12.085 1.00 1.13 H new ATOM 0 HG2 LYS A 24 3.121 -5.506 9.769 1.00 1.69 H new ATOM 0 HG3 LYS A 24 2.989 -5.938 11.463 1.00 1.69 H new ATOM 0 HD2 LYS A 24 1.051 -3.919 10.344 1.00 2.10 H new ATOM 0 HD3 LYS A 24 0.822 -5.608 9.938 1.00 2.10 H new ATOM 0 HE2 LYS A 24 1.086 -4.553 12.782 1.00 2.94 H new ATOM 0 HE3 LYS A 24 -0.444 -4.857 11.983 1.00 2.94 H new ATOM 0 HZ1 LYS A 24 -0.079 -6.797 13.142 1.00 3.49 H new ATOM 0 HZ2 LYS A 24 0.531 -7.212 11.612 1.00 3.49 H new ATOM 0 HZ3 LYS A 24 1.597 -6.797 12.868 1.00 3.49 H new ATOM 58 N THR A 25 5.183 -1.222 10.599 1.00 0.51 N ATOM 59 CA THR A 25 5.763 0.012 11.125 1.00 0.54 C ATOM 60 C THR A 25 6.593 0.725 10.062 1.00 0.71 C ATOM 61 O THR A 25 6.327 1.876 9.717 1.00 1.50 O ATOM 62 CB THR A 25 6.623 -0.295 12.350 1.00 0.71 C ATOM 63 OG1 THR A 25 7.838 -0.916 11.969 1.00 0.98 O ATOM 64 CG2 THR A 25 5.935 -1.205 13.341 1.00 0.57 C ATOM 0 H THR A 25 5.857 -1.869 10.189 1.00 0.51 H new ATOM 0 HA THR A 25 4.949 0.675 11.417 1.00 0.54 H new ATOM 0 HB THR A 25 6.807 0.668 12.826 1.00 0.71 H new ATOM 0 HG1 THR A 25 7.649 -1.799 11.589 1.00 0.98 H new ATOM 0 HG21 THR A 25 6.596 -1.386 14.189 1.00 0.57 H new ATOM 0 HG22 THR A 25 5.017 -0.734 13.691 1.00 0.57 H new ATOM 0 HG23 THR A 25 5.695 -2.153 12.859 1.00 0.57 H new ATOM 72 N LYS A 26 7.602 0.027 9.550 1.00 0.34 N ATOM 73 CA LYS A 26 8.487 0.571 8.521 1.00 0.34 C ATOM 74 C LYS A 26 9.601 -0.419 8.204 1.00 0.39 C ATOM 75 O LYS A 26 9.868 -0.724 7.043 1.00 0.42 O ATOM 76 CB LYS A 26 9.094 1.903 8.968 1.00 0.42 C ATOM 77 CG LYS A 26 8.524 3.107 8.244 1.00 0.66 C ATOM 78 CD LYS A 26 8.855 4.394 8.980 1.00 0.83 C ATOM 79 CE LYS A 26 10.331 4.746 8.858 1.00 0.99 C ATOM 80 NZ LYS A 26 11.046 4.646 10.161 1.00 1.34 N ATOM 0 H LYS A 26 7.830 -0.926 9.833 1.00 0.34 H new ATOM 0 HA LYS A 26 7.892 0.743 7.624 1.00 0.34 H new ATOM 0 HB2 LYS A 26 8.932 2.024 10.039 1.00 0.42 H new ATOM 0 HB3 LYS A 26 10.172 1.872 8.810 1.00 0.42 H new ATOM 0 HG2 LYS A 26 8.925 3.150 7.231 1.00 0.66 H new ATOM 0 HG3 LYS A 26 7.443 3.003 8.154 1.00 0.66 H new ATOM 0 HD2 LYS A 26 8.252 5.209 8.579 1.00 0.83 H new ATOM 0 HD3 LYS A 26 8.591 4.290 10.032 1.00 0.83 H new ATOM 0 HE2 LYS A 26 10.802 4.080 8.135 1.00 0.99 H new ATOM 0 HE3 LYS A 26 10.430 5.759 8.469 1.00 0.99 H new ATOM 0 HZ1 LYS A 26 12.047 4.895 10.028 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 10.615 5.300 10.845 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 10.976 3.673 10.522 1.00 1.34 H new ATOM 94 N SER A 27 10.247 -0.922 9.249 1.00 0.45 N ATOM 95 CA SER A 27 11.328 -1.882 9.086 1.00 0.54 C ATOM 96 C SER A 27 10.849 -3.113 8.318 1.00 0.50 C ATOM 97 O SER A 27 11.650 -3.833 7.720 1.00 0.52 O ATOM 98 CB SER A 27 11.875 -2.294 10.453 1.00 0.66 C ATOM 99 OG SER A 27 12.146 -1.156 11.253 1.00 1.66 O ATOM 0 H SER A 27 10.040 -0.680 10.218 1.00 0.45 H new ATOM 0 HA SER A 27 12.125 -1.409 8.512 1.00 0.54 H new ATOM 0 HB2 SER A 27 11.154 -2.936 10.959 1.00 0.66 H new ATOM 0 HB3 SER A 27 12.786 -2.878 10.324 1.00 0.66 H new ATOM 0 HG SER A 27 12.493 -1.443 12.123 1.00 1.66 H new ATOM 105 N ASP A 28 9.539 -3.344 8.332 1.00 0.49 N ATOM 106 CA ASP A 28 8.953 -4.482 7.629 1.00 0.49 C ATOM 107 C ASP A 28 9.080 -4.319 6.116 1.00 0.48 C ATOM 108 O ASP A 28 8.856 -5.266 5.361 1.00 0.66 O ATOM 109 CB ASP A 28 7.479 -4.642 8.012 1.00 0.50 C ATOM 110 CG ASP A 28 7.297 -5.420 9.300 1.00 1.20 C ATOM 111 OD1 ASP A 28 7.630 -6.624 9.318 1.00 1.58 O ATOM 112 OD2 ASP A 28 6.821 -4.826 10.290 1.00 1.87 O ATOM 0 H ASP A 28 8.863 -2.758 8.822 1.00 0.49 H new ATOM 0 HA ASP A 28 9.500 -5.377 7.926 1.00 0.49 H new ATOM 0 HB2 ASP A 28 7.025 -3.657 8.119 1.00 0.50 H new ATOM 0 HB3 ASP A 28 6.950 -5.151 7.206 1.00 0.50 H new ATOM 117 N LEU A 29 9.435 -3.114 5.675 1.00 0.42 N ATOM 118 CA LEU A 29 9.585 -2.831 4.253 1.00 0.42 C ATOM 119 C LEU A 29 10.627 -3.742 3.610 1.00 0.51 C ATOM 120 O LEU A 29 11.380 -4.423 4.302 1.00 0.59 O ATOM 121 CB LEU A 29 9.972 -1.369 4.055 1.00 0.40 C ATOM 122 CG LEU A 29 8.864 -0.372 4.383 1.00 0.30 C ATOM 123 CD1 LEU A 29 9.368 1.052 4.242 1.00 0.24 C ATOM 124 CD2 LEU A 29 7.661 -0.609 3.490 1.00 0.34 C ATOM 0 H LEU A 29 9.624 -2.318 6.284 1.00 0.42 H new ATOM 0 HA LEU A 29 8.629 -3.023 3.766 1.00 0.42 H new ATOM 0 HB2 LEU A 29 10.839 -1.148 4.678 1.00 0.40 H new ATOM 0 HB3 LEU A 29 10.279 -1.224 3.019 1.00 0.40 H new ATOM 0 HG LEU A 29 8.558 -0.521 5.418 1.00 0.30 H new ATOM 0 HD11 LEU A 29 8.564 1.748 4.480 1.00 0.24 H new ATOM 0 HD12 LEU A 29 10.201 1.213 4.926 1.00 0.24 H new ATOM 0 HD13 LEU A 29 9.702 1.220 3.218 1.00 0.24 H new ATOM 0 HD21 LEU A 29 6.879 0.109 3.735 1.00 0.34 H new ATOM 0 HD22 LEU A 29 7.952 -0.486 2.447 1.00 0.34 H new ATOM 0 HD23 LEU A 29 7.286 -1.621 3.645 1.00 0.34 H new ATOM 136 N PRO A 30 10.670 -3.769 2.266 1.00 0.50 N ATOM 137 CA PRO A 30 11.609 -4.603 1.513 1.00 0.55 C ATOM 138 C PRO A 30 13.054 -4.138 1.652 1.00 0.57 C ATOM 139 O PRO A 30 13.342 -2.942 1.634 1.00 0.98 O ATOM 140 CB PRO A 30 11.143 -4.453 0.058 1.00 0.53 C ATOM 141 CG PRO A 30 9.787 -3.857 0.136 1.00 0.58 C ATOM 142 CD PRO A 30 9.796 -3.007 1.366 1.00 0.48 C ATOM 0 HA PRO A 30 11.606 -5.631 1.875 1.00 0.55 H new ATOM 0 HB2 PRO A 30 11.821 -3.813 -0.507 1.00 0.53 H new ATOM 0 HB3 PRO A 30 11.119 -5.418 -0.448 1.00 0.53 H new ATOM 0 HG2 PRO A 30 9.568 -3.262 -0.751 1.00 0.58 H new ATOM 0 HG3 PRO A 30 9.021 -4.630 0.199 1.00 0.58 H new ATOM 0 HD2 PRO A 30 10.187 -2.009 1.168 1.00 0.48 H new ATOM 0 HD3 PRO A 30 8.796 -2.881 1.781 1.00 0.48 H new ATOM 150 N GLU A 31 13.961 -5.098 1.790 1.00 0.57 N ATOM 151 CA GLU A 31 15.380 -4.794 1.932 1.00 0.53 C ATOM 152 C GLU A 31 15.838 -3.818 0.848 1.00 0.32 C ATOM 153 O GLU A 31 16.409 -2.774 1.149 1.00 0.55 O ATOM 154 CB GLU A 31 16.211 -6.080 1.880 1.00 0.67 C ATOM 155 CG GLU A 31 16.011 -6.893 0.610 1.00 1.21 C ATOM 156 CD GLU A 31 15.981 -8.387 0.868 1.00 2.01 C ATOM 157 OE1 GLU A 31 14.935 -8.888 1.329 1.00 2.34 O ATOM 158 OE2 GLU A 31 17.005 -9.053 0.609 1.00 2.85 O ATOM 0 H GLU A 31 13.739 -6.093 1.807 1.00 0.57 H new ATOM 0 HA GLU A 31 15.531 -4.321 2.902 1.00 0.53 H new ATOM 0 HB2 GLU A 31 17.266 -5.823 1.973 1.00 0.67 H new ATOM 0 HB3 GLU A 31 15.957 -6.700 2.740 1.00 0.67 H new ATOM 0 HG2 GLU A 31 15.077 -6.592 0.135 1.00 1.21 H new ATOM 0 HG3 GLU A 31 16.814 -6.666 -0.092 1.00 1.21 H new ATOM 165 N SER A 32 15.560 -4.145 -0.413 1.00 0.22 N ATOM 166 CA SER A 32 15.931 -3.278 -1.529 1.00 0.47 C ATOM 167 C SER A 32 15.315 -1.891 -1.374 1.00 0.72 C ATOM 168 O SER A 32 15.708 -0.946 -2.058 1.00 1.38 O ATOM 169 CB SER A 32 15.480 -3.892 -2.849 1.00 0.58 C ATOM 170 OG SER A 32 16.238 -3.387 -3.933 1.00 1.23 O ATOM 0 H SER A 32 15.080 -5.002 -0.687 1.00 0.22 H new ATOM 0 HA SER A 32 17.016 -3.179 -1.528 1.00 0.47 H new ATOM 0 HB2 SER A 32 15.583 -4.976 -2.803 1.00 0.58 H new ATOM 0 HB3 SER A 32 14.423 -3.679 -3.010 1.00 0.58 H new ATOM 0 HG SER A 32 16.361 -2.421 -3.824 1.00 1.23 H new ATOM 176 N VAL A 33 14.358 -1.777 -0.462 1.00 0.25 N ATOM 177 CA VAL A 33 13.693 -0.517 -0.194 1.00 0.32 C ATOM 178 C VAL A 33 14.352 0.174 0.996 1.00 0.34 C ATOM 179 O VAL A 33 14.804 1.314 0.900 1.00 0.45 O ATOM 180 CB VAL A 33 12.195 -0.745 0.082 1.00 0.36 C ATOM 181 CG1 VAL A 33 11.492 0.567 0.397 1.00 0.38 C ATOM 182 CG2 VAL A 33 11.549 -1.437 -1.109 1.00 0.48 C ATOM 0 H VAL A 33 14.025 -2.554 0.108 1.00 0.25 H new ATOM 0 HA VAL A 33 13.786 0.123 -1.072 1.00 0.32 H new ATOM 0 HB VAL A 33 12.095 -1.388 0.956 1.00 0.36 H new ATOM 0 HG11 VAL A 33 10.436 0.377 0.588 1.00 0.38 H new ATOM 0 HG12 VAL A 33 11.945 1.020 1.279 1.00 0.38 H new ATOM 0 HG13 VAL A 33 11.591 1.246 -0.450 1.00 0.38 H new ATOM 0 HG21 VAL A 33 10.490 -1.595 -0.907 1.00 0.48 H new ATOM 0 HG22 VAL A 33 11.660 -0.814 -1.996 1.00 0.48 H new ATOM 0 HG23 VAL A 33 12.034 -2.399 -1.278 1.00 0.48 H new ATOM 192 N LYS A 34 14.412 -0.537 2.115 1.00 0.34 N ATOM 193 CA LYS A 34 15.028 -0.015 3.328 1.00 0.41 C ATOM 194 C LYS A 34 16.523 0.237 3.114 1.00 0.40 C ATOM 195 O LYS A 34 17.118 1.106 3.754 1.00 0.42 O ATOM 196 CB LYS A 34 14.848 -1.016 4.469 1.00 0.42 C ATOM 197 CG LYS A 34 13.403 -1.422 4.713 1.00 0.44 C ATOM 198 CD LYS A 34 13.309 -2.582 5.693 1.00 0.59 C ATOM 199 CE LYS A 34 14.083 -3.803 5.209 1.00 0.66 C ATOM 200 NZ LYS A 34 14.384 -4.749 6.318 1.00 1.25 N ATOM 0 H LYS A 34 14.039 -1.482 2.207 1.00 0.34 H new ATOM 0 HA LYS A 34 14.543 0.928 3.579 1.00 0.41 H new ATOM 0 HB2 LYS A 34 15.434 -1.909 4.251 1.00 0.42 H new ATOM 0 HB3 LYS A 34 15.253 -0.585 5.384 1.00 0.42 H new ATOM 0 HG2 LYS A 34 12.845 -0.570 5.101 1.00 0.44 H new ATOM 0 HG3 LYS A 34 12.938 -1.704 3.768 1.00 0.44 H new ATOM 0 HD2 LYS A 34 13.695 -2.269 6.663 1.00 0.59 H new ATOM 0 HD3 LYS A 34 12.263 -2.850 5.838 1.00 0.59 H new ATOM 0 HE2 LYS A 34 13.505 -4.317 4.441 1.00 0.66 H new ATOM 0 HE3 LYS A 34 15.015 -3.481 4.745 1.00 0.66 H new ATOM 0 HZ1 LYS A 34 14.478 -5.712 5.937 1.00 1.25 H new ATOM 0 HZ2 LYS A 34 15.274 -4.471 6.779 1.00 1.25 H new ATOM 0 HZ3 LYS A 34 13.611 -4.726 7.014 1.00 1.25 H new ATOM 214 N HIS A 35 17.127 -0.548 2.216 1.00 0.40 N ATOM 215 CA HIS A 35 18.558 -0.437 1.918 1.00 0.41 C ATOM 216 C HIS A 35 18.840 0.688 0.924 1.00 0.40 C ATOM 217 O HIS A 35 19.927 0.766 0.350 1.00 0.41 O ATOM 218 CB HIS A 35 19.092 -1.765 1.369 1.00 0.44 C ATOM 219 CG HIS A 35 20.007 -2.478 2.315 1.00 0.61 C ATOM 220 ND1 HIS A 35 21.141 -3.148 1.908 1.00 1.14 N ATOM 221 CD2 HIS A 35 19.942 -2.634 3.659 1.00 1.10 C ATOM 222 CE1 HIS A 35 21.734 -3.688 2.959 1.00 1.14 C ATOM 223 NE2 HIS A 35 21.027 -3.388 4.033 1.00 1.04 N ATOM 0 H HIS A 35 16.644 -1.270 1.681 1.00 0.40 H new ATOM 0 HA HIS A 35 19.071 -0.199 2.850 1.00 0.41 H new ATOM 0 HB2 HIS A 35 18.250 -2.415 1.131 1.00 0.44 H new ATOM 0 HB3 HIS A 35 19.623 -1.576 0.436 1.00 0.44 H new ATOM 0 HD2 HIS A 35 19.179 -2.239 4.314 1.00 1.10 H new ATOM 0 HE1 HIS A 35 22.641 -4.274 2.942 1.00 1.14 H new ATOM 0 HE2 HIS A 35 21.251 -3.671 4.987 1.00 1.04 H new ATOM 231 N VAL A 36 17.854 1.546 0.719 1.00 0.40 N ATOM 232 CA VAL A 36 17.980 2.658 -0.209 1.00 0.42 C ATOM 233 C VAL A 36 17.206 3.873 0.301 1.00 0.41 C ATOM 234 O VAL A 36 17.569 5.016 0.018 1.00 0.54 O ATOM 235 CB VAL A 36 17.458 2.257 -1.600 1.00 0.45 C ATOM 236 CG1 VAL A 36 18.404 1.264 -2.263 1.00 0.62 C ATOM 237 CG2 VAL A 36 16.066 1.663 -1.481 1.00 0.49 C ATOM 0 H VAL A 36 16.950 1.492 1.188 1.00 0.40 H new ATOM 0 HA VAL A 36 19.036 2.919 -0.286 1.00 0.42 H new ATOM 0 HB VAL A 36 17.409 3.149 -2.224 1.00 0.45 H new ATOM 0 HG11 VAL A 36 18.017 0.993 -3.245 1.00 0.62 H new ATOM 0 HG12 VAL A 36 19.389 1.718 -2.373 1.00 0.62 H new ATOM 0 HG13 VAL A 36 18.484 0.370 -1.645 1.00 0.62 H new ATOM 0 HG21 VAL A 36 15.704 1.382 -2.470 1.00 0.49 H new ATOM 0 HG22 VAL A 36 16.101 0.780 -0.843 1.00 0.49 H new ATOM 0 HG23 VAL A 36 15.392 2.400 -1.044 1.00 0.49 H new ATOM 247 N LEU A 37 16.138 3.619 1.059 1.00 0.29 N ATOM 248 CA LEU A 37 15.320 4.686 1.612 1.00 0.27 C ATOM 249 C LEU A 37 15.932 5.238 2.892 1.00 0.33 C ATOM 250 O LEU A 37 16.331 4.496 3.789 1.00 0.43 O ATOM 251 CB LEU A 37 13.894 4.192 1.868 1.00 0.27 C ATOM 252 CG LEU A 37 12.831 4.707 0.889 1.00 0.24 C ATOM 253 CD1 LEU A 37 13.452 5.113 -0.440 1.00 0.25 C ATOM 254 CD2 LEU A 37 11.747 3.666 0.679 1.00 0.31 C ATOM 0 H LEU A 37 15.823 2.679 1.301 1.00 0.29 H new ATOM 0 HA LEU A 37 15.281 5.494 0.881 1.00 0.27 H new ATOM 0 HB2 LEU A 37 13.894 3.102 1.837 1.00 0.27 H new ATOM 0 HB3 LEU A 37 13.604 4.482 2.878 1.00 0.27 H new ATOM 0 HG LEU A 37 12.376 5.595 1.328 1.00 0.24 H new ATOM 0 HD11 LEU A 37 12.672 5.473 -1.111 1.00 0.25 H new ATOM 0 HD12 LEU A 37 14.182 5.905 -0.274 1.00 0.25 H new ATOM 0 HD13 LEU A 37 13.947 4.252 -0.888 1.00 0.25 H new ATOM 0 HD21 LEU A 37 11.003 4.051 -0.018 1.00 0.31 H new ATOM 0 HD22 LEU A 37 12.190 2.757 0.272 1.00 0.31 H new ATOM 0 HD23 LEU A 37 11.269 3.441 1.632 1.00 0.31 H new ATOM 266 N PRO A 38 16.025 6.568 2.958 1.00 0.33 N ATOM 267 CA PRO A 38 16.607 7.299 4.093 1.00 0.43 C ATOM 268 C PRO A 38 15.913 7.011 5.434 1.00 0.48 C ATOM 269 O PRO A 38 16.223 6.015 6.088 1.00 1.04 O ATOM 270 CB PRO A 38 16.452 8.766 3.658 1.00 0.44 C ATOM 271 CG PRO A 38 16.396 8.694 2.176 1.00 0.40 C ATOM 272 CD PRO A 38 15.588 7.481 1.892 1.00 0.29 C ATOM 0 HA PRO A 38 17.638 7.006 4.291 1.00 0.43 H new ATOM 0 HB2 PRO A 38 15.547 9.212 4.071 1.00 0.44 H new ATOM 0 HB3 PRO A 38 17.291 9.374 3.997 1.00 0.44 H new ATOM 0 HG2 PRO A 38 15.935 9.586 1.753 1.00 0.40 H new ATOM 0 HG3 PRO A 38 17.394 8.616 1.745 1.00 0.40 H new ATOM 0 HD2 PRO A 38 14.518 7.683 1.940 1.00 0.29 H new ATOM 0 HD3 PRO A 38 15.792 7.078 0.900 1.00 0.29 H new ATOM 280 N SER A 39 14.989 7.881 5.854 1.00 0.48 N ATOM 281 CA SER A 39 14.295 7.694 7.125 1.00 0.47 C ATOM 282 C SER A 39 12.783 7.771 6.948 1.00 0.40 C ATOM 283 O SER A 39 12.095 6.750 6.961 1.00 0.47 O ATOM 284 CB SER A 39 14.755 8.746 8.137 1.00 0.55 C ATOM 285 OG SER A 39 16.131 8.591 8.445 1.00 1.37 O ATOM 0 H SER A 39 14.708 8.713 5.335 1.00 0.48 H new ATOM 0 HA SER A 39 14.543 6.700 7.498 1.00 0.47 H new ATOM 0 HB2 SER A 39 14.579 9.744 7.734 1.00 0.55 H new ATOM 0 HB3 SER A 39 14.163 8.661 9.049 1.00 0.55 H new ATOM 0 HG SER A 39 16.401 9.276 9.092 1.00 1.37 H new ATOM 291 N HIS A 40 12.269 8.986 6.788 1.00 0.30 N ATOM 292 CA HIS A 40 10.836 9.186 6.619 1.00 0.27 C ATOM 293 C HIS A 40 10.343 8.645 5.280 1.00 0.21 C ATOM 294 O HIS A 40 9.142 8.617 5.026 1.00 0.23 O ATOM 295 CB HIS A 40 10.473 10.662 6.742 1.00 0.29 C ATOM 296 CG HIS A 40 8.997 10.900 6.764 1.00 0.33 C ATOM 297 ND1 HIS A 40 8.110 10.086 7.437 1.00 1.01 N ATOM 298 CD2 HIS A 40 8.249 11.864 6.184 1.00 0.87 C ATOM 299 CE1 HIS A 40 6.880 10.537 7.266 1.00 0.79 C ATOM 300 NE2 HIS A 40 6.937 11.618 6.509 1.00 0.57 N ATOM 0 H HIS A 40 12.822 9.843 6.772 1.00 0.30 H new ATOM 0 HA HIS A 40 10.342 8.629 7.415 1.00 0.27 H new ATOM 0 HB2 HIS A 40 10.914 11.064 7.654 1.00 0.29 H new ATOM 0 HB3 HIS A 40 10.911 11.209 5.908 1.00 0.29 H new ATOM 0 HD2 HIS A 40 8.615 12.678 5.576 1.00 0.87 H new ATOM 0 HE1 HIS A 40 5.982 10.097 7.675 1.00 0.79 H new ATOM 0 HE2 HIS A 40 6.138 12.179 6.214 1.00 0.57 H new ATOM 308 N ALA A 41 11.264 8.211 4.423 1.00 0.17 N ATOM 309 CA ALA A 41 10.885 7.677 3.122 1.00 0.15 C ATOM 310 C ALA A 41 10.186 6.335 3.277 1.00 0.16 C ATOM 311 O ALA A 41 9.294 5.995 2.500 1.00 0.32 O ATOM 312 CB ALA A 41 12.106 7.536 2.230 1.00 0.22 C ATOM 0 H ALA A 41 12.268 8.219 4.605 1.00 0.17 H new ATOM 0 HA ALA A 41 10.191 8.375 2.654 1.00 0.15 H new ATOM 0 HB1 ALA A 41 11.805 7.136 1.262 1.00 0.22 H new ATOM 0 HB2 ALA A 41 12.570 8.513 2.091 1.00 0.22 H new ATOM 0 HB3 ALA A 41 12.821 6.858 2.696 1.00 0.22 H new ATOM 318 N GLN A 42 10.582 5.588 4.298 1.00 0.10 N ATOM 319 CA GLN A 42 9.981 4.293 4.574 1.00 0.10 C ATOM 320 C GLN A 42 8.569 4.493 5.094 1.00 0.13 C ATOM 321 O GLN A 42 7.650 3.767 4.719 1.00 0.16 O ATOM 322 CB GLN A 42 10.843 3.528 5.572 1.00 0.13 C ATOM 323 CG GLN A 42 12.286 3.426 5.117 1.00 0.14 C ATOM 324 CD GLN A 42 13.272 3.861 6.183 1.00 0.16 C ATOM 325 OE1 GLN A 42 12.916 4.016 7.351 1.00 0.19 O ATOM 326 NE2 GLN A 42 14.525 4.055 5.785 1.00 0.23 N ATOM 0 H GLN A 42 11.319 5.858 4.950 1.00 0.10 H new ATOM 0 HA GLN A 42 9.926 3.703 3.659 1.00 0.10 H new ATOM 0 HB2 GLN A 42 10.803 4.025 6.541 1.00 0.13 H new ATOM 0 HB3 GLN A 42 10.435 2.527 5.710 1.00 0.13 H new ATOM 0 HG2 GLN A 42 12.499 2.396 4.830 1.00 0.14 H new ATOM 0 HG3 GLN A 42 12.426 4.040 4.227 1.00 0.14 H new ATOM 0 HE21 GLN A 42 14.777 3.915 4.807 1.00 0.23 H new ATOM 0 HE22 GLN A 42 15.235 4.344 6.458 1.00 0.23 H new ATOM 335 N ASP A 43 8.390 5.521 5.921 1.00 0.16 N ATOM 336 CA ASP A 43 7.068 5.854 6.435 1.00 0.22 C ATOM 337 C ASP A 43 6.196 6.213 5.247 1.00 0.20 C ATOM 338 O ASP A 43 5.070 5.739 5.100 1.00 0.23 O ATOM 339 CB ASP A 43 7.146 7.040 7.402 1.00 0.27 C ATOM 340 CG ASP A 43 5.929 7.140 8.298 1.00 0.32 C ATOM 341 OD1 ASP A 43 4.814 7.328 7.766 1.00 0.61 O ATOM 342 OD2 ASP A 43 6.089 7.035 9.532 1.00 0.59 O ATOM 0 H ASP A 43 9.139 6.132 6.246 1.00 0.16 H new ATOM 0 HA ASP A 43 6.653 5.007 6.982 1.00 0.22 H new ATOM 0 HB2 ASP A 43 8.040 6.944 8.018 1.00 0.27 H new ATOM 0 HB3 ASP A 43 7.250 7.963 6.832 1.00 0.27 H new ATOM 347 N ILE A 44 6.770 7.034 4.377 1.00 0.18 N ATOM 348 CA ILE A 44 6.116 7.458 3.156 1.00 0.16 C ATOM 349 C ILE A 44 5.772 6.238 2.320 1.00 0.14 C ATOM 350 O ILE A 44 4.620 6.019 1.944 1.00 0.16 O ATOM 351 CB ILE A 44 7.052 8.381 2.353 1.00 0.16 C ATOM 352 CG1 ILE A 44 7.215 9.705 3.091 1.00 0.22 C ATOM 353 CG2 ILE A 44 6.515 8.620 0.941 1.00 0.17 C ATOM 354 CD1 ILE A 44 8.080 10.700 2.358 1.00 0.26 C ATOM 0 H ILE A 44 7.705 7.423 4.503 1.00 0.18 H new ATOM 0 HA ILE A 44 5.205 8.002 3.406 1.00 0.16 H new ATOM 0 HB ILE A 44 8.023 7.896 2.259 1.00 0.16 H new ATOM 0 HG12 ILE A 44 6.231 10.143 3.256 1.00 0.22 H new ATOM 0 HG13 ILE A 44 7.647 9.514 4.073 1.00 0.22 H new ATOM 0 HG21 ILE A 44 7.197 9.275 0.398 1.00 0.17 H new ATOM 0 HG22 ILE A 44 6.433 7.668 0.417 1.00 0.17 H new ATOM 0 HG23 ILE A 44 5.532 9.088 1.000 1.00 0.17 H new ATOM 0 HD11 ILE A 44 8.152 11.618 2.941 1.00 0.26 H new ATOM 0 HD12 ILE A 44 9.076 10.281 2.216 1.00 0.26 H new ATOM 0 HD13 ILE A 44 7.638 10.921 1.387 1.00 0.26 H new ATOM 366 N TYR A 45 6.796 5.449 2.045 1.00 0.17 N ATOM 367 CA TYR A 45 6.647 4.233 1.267 1.00 0.15 C ATOM 368 C TYR A 45 5.588 3.318 1.874 1.00 0.14 C ATOM 369 O TYR A 45 4.639 2.923 1.204 1.00 0.19 O ATOM 370 CB TYR A 45 7.981 3.501 1.195 1.00 0.16 C ATOM 371 CG TYR A 45 7.939 2.266 0.332 1.00 0.18 C ATOM 372 CD1 TYR A 45 7.414 1.081 0.819 1.00 0.22 C ATOM 373 CD2 TYR A 45 8.423 2.287 -0.966 1.00 0.23 C ATOM 374 CE1 TYR A 45 7.373 -0.054 0.034 1.00 0.27 C ATOM 375 CE2 TYR A 45 8.385 1.163 -1.758 1.00 0.27 C ATOM 376 CZ TYR A 45 7.859 -0.009 -1.255 1.00 0.27 C ATOM 377 OH TYR A 45 7.817 -1.136 -2.040 1.00 0.34 O ATOM 0 H TYR A 45 7.751 5.633 2.354 1.00 0.17 H new ATOM 0 HA TYR A 45 6.325 4.508 0.262 1.00 0.15 H new ATOM 0 HB2 TYR A 45 8.740 4.181 0.807 1.00 0.16 H new ATOM 0 HB3 TYR A 45 8.289 3.221 2.203 1.00 0.16 H new ATOM 0 HD1 TYR A 45 7.031 1.044 1.828 1.00 0.22 H new ATOM 0 HD2 TYR A 45 8.837 3.202 -1.363 1.00 0.23 H new ATOM 0 HE1 TYR A 45 6.962 -0.972 0.428 1.00 0.27 H new ATOM 0 HE2 TYR A 45 8.765 1.198 -2.768 1.00 0.27 H new ATOM 0 HH TYR A 45 7.365 -1.857 -1.553 1.00 0.34 H new ATOM 387 N LYS A 46 5.758 2.985 3.147 1.00 0.15 N ATOM 388 CA LYS A 46 4.816 2.115 3.840 1.00 0.18 C ATOM 389 C LYS A 46 3.408 2.707 3.844 1.00 0.17 C ATOM 390 O LYS A 46 2.441 2.029 3.495 1.00 0.21 O ATOM 391 CB LYS A 46 5.288 1.871 5.273 1.00 0.20 C ATOM 392 CG LYS A 46 4.297 1.080 6.112 1.00 0.23 C ATOM 393 CD LYS A 46 4.769 0.940 7.551 1.00 0.27 C ATOM 394 CE LYS A 46 3.776 1.556 8.523 1.00 0.35 C ATOM 395 NZ LYS A 46 3.519 2.993 8.223 1.00 1.20 N ATOM 0 H LYS A 46 6.539 3.304 3.721 1.00 0.15 H new ATOM 0 HA LYS A 46 4.778 1.166 3.305 1.00 0.18 H new ATOM 0 HB2 LYS A 46 6.238 1.337 5.248 1.00 0.20 H new ATOM 0 HB3 LYS A 46 5.474 2.831 5.754 1.00 0.20 H new ATOM 0 HG2 LYS A 46 3.326 1.576 6.093 1.00 0.23 H new ATOM 0 HG3 LYS A 46 4.158 0.091 5.676 1.00 0.23 H new ATOM 0 HD2 LYS A 46 4.907 -0.115 7.789 1.00 0.27 H new ATOM 0 HD3 LYS A 46 5.740 1.422 7.666 1.00 0.27 H new ATOM 0 HE2 LYS A 46 2.837 1.003 8.481 1.00 0.35 H new ATOM 0 HE3 LYS A 46 4.157 1.460 9.540 1.00 0.35 H new ATOM 0 HZ1 LYS A 46 3.256 3.489 9.099 1.00 1.20 H new ATOM 0 HZ2 LYS A 46 4.378 3.424 7.826 1.00 1.20 H new ATOM 0 HZ3 LYS A 46 2.743 3.071 7.535 1.00 1.20 H new ATOM 409 N GLU A 47 3.296 3.969 4.246 1.00 0.14 N ATOM 410 CA GLU A 47 1.997 4.637 4.297 1.00 0.14 C ATOM 411 C GLU A 47 1.356 4.682 2.923 1.00 0.13 C ATOM 412 O GLU A 47 0.151 4.484 2.779 1.00 0.20 O ATOM 413 CB GLU A 47 2.136 6.050 4.842 1.00 0.15 C ATOM 414 CG GLU A 47 2.414 6.099 6.332 1.00 0.16 C ATOM 415 CD GLU A 47 1.795 7.310 7.002 1.00 1.17 C ATOM 416 OE1 GLU A 47 2.049 8.440 6.536 1.00 1.67 O ATOM 417 OE2 GLU A 47 1.055 7.127 7.992 1.00 2.04 O ATOM 0 H GLU A 47 4.083 4.548 4.540 1.00 0.14 H new ATOM 0 HA GLU A 47 1.357 4.061 4.965 1.00 0.14 H new ATOM 0 HB2 GLU A 47 2.943 6.557 4.313 1.00 0.15 H new ATOM 0 HB3 GLU A 47 1.220 6.603 4.633 1.00 0.15 H new ATOM 0 HG2 GLU A 47 2.028 5.193 6.800 1.00 0.16 H new ATOM 0 HG3 GLU A 47 3.491 6.109 6.497 1.00 0.16 H new ATOM 424 N ALA A 48 2.171 4.933 1.914 1.00 0.12 N ATOM 425 CA ALA A 48 1.683 4.989 0.548 1.00 0.13 C ATOM 426 C ALA A 48 1.346 3.588 0.067 1.00 0.13 C ATOM 427 O ALA A 48 0.325 3.366 -0.585 1.00 0.21 O ATOM 428 CB ALA A 48 2.707 5.653 -0.358 1.00 0.17 C ATOM 0 H ALA A 48 3.172 5.101 2.015 1.00 0.12 H new ATOM 0 HA ALA A 48 0.776 5.592 0.515 1.00 0.13 H new ATOM 0 HB1 ALA A 48 2.324 5.686 -1.378 1.00 0.17 H new ATOM 0 HB2 ALA A 48 2.898 6.668 -0.009 1.00 0.17 H new ATOM 0 HB3 ALA A 48 3.635 5.082 -0.338 1.00 0.17 H new ATOM 434 N PHE A 49 2.205 2.639 0.422 1.00 0.11 N ATOM 435 CA PHE A 49 1.999 1.250 0.056 1.00 0.11 C ATOM 436 C PHE A 49 0.706 0.737 0.680 1.00 0.12 C ATOM 437 O PHE A 49 -0.138 0.156 -0.002 1.00 0.17 O ATOM 438 CB PHE A 49 3.184 0.395 0.518 1.00 0.13 C ATOM 439 CG PHE A 49 2.996 -1.075 0.277 1.00 0.17 C ATOM 440 CD1 PHE A 49 2.134 -1.821 1.068 1.00 0.24 C ATOM 441 CD2 PHE A 49 3.664 -1.707 -0.759 1.00 0.21 C ATOM 442 CE1 PHE A 49 1.947 -3.170 0.826 1.00 0.31 C ATOM 443 CE2 PHE A 49 3.482 -3.055 -0.997 1.00 0.26 C ATOM 444 CZ PHE A 49 2.620 -3.785 -0.204 1.00 0.30 C ATOM 0 H PHE A 49 3.052 2.811 0.964 1.00 0.11 H new ATOM 0 HA PHE A 49 1.923 1.179 -1.029 1.00 0.11 H new ATOM 0 HB2 PHE A 49 4.084 0.727 0.001 1.00 0.13 H new ATOM 0 HB3 PHE A 49 3.348 0.562 1.583 1.00 0.13 H new ATOM 0 HD1 PHE A 49 1.604 -1.344 1.880 1.00 0.24 H new ATOM 0 HD2 PHE A 49 4.334 -1.139 -1.387 1.00 0.21 H new ATOM 0 HE1 PHE A 49 1.272 -3.741 1.446 1.00 0.31 H new ATOM 0 HE2 PHE A 49 4.014 -3.538 -1.803 1.00 0.26 H new ATOM 0 HZ PHE A 49 2.474 -4.838 -0.392 1.00 0.30 H new ATOM 454 N ASN A 50 0.554 0.963 1.985 1.00 0.16 N ATOM 455 CA ASN A 50 -0.640 0.534 2.706 1.00 0.21 C ATOM 456 C ASN A 50 -1.893 1.137 2.080 1.00 0.22 C ATOM 457 O ASN A 50 -2.897 0.451 1.891 1.00 0.28 O ATOM 458 CB ASN A 50 -0.543 0.935 4.178 1.00 0.27 C ATOM 459 CG ASN A 50 -0.210 -0.240 5.077 1.00 0.31 C ATOM 460 OD1 ASN A 50 -1.091 -0.815 5.717 1.00 0.89 O ATOM 461 ND2 ASN A 50 1.066 -0.603 5.129 1.00 0.61 N ATOM 0 H ASN A 50 1.245 1.441 2.563 1.00 0.16 H new ATOM 0 HA ASN A 50 -0.708 -0.552 2.639 1.00 0.21 H new ATOM 0 HB2 ASN A 50 0.221 1.704 4.293 1.00 0.27 H new ATOM 0 HB3 ASN A 50 -1.489 1.375 4.495 1.00 0.27 H new ATOM 0 HD21 ASN A 50 1.350 -1.387 5.716 1.00 0.61 H new ATOM 0 HD22 ASN A 50 1.763 -0.098 4.581 1.00 0.61 H new ATOM 468 N SER A 51 -1.830 2.428 1.753 1.00 0.23 N ATOM 469 CA SER A 51 -2.962 3.111 1.138 1.00 0.27 C ATOM 470 C SER A 51 -3.386 2.389 -0.133 1.00 0.25 C ATOM 471 O SER A 51 -4.569 2.129 -0.347 1.00 0.29 O ATOM 472 CB SER A 51 -2.605 4.566 0.820 1.00 0.32 C ATOM 473 OG SER A 51 -3.735 5.417 0.948 1.00 0.45 O ATOM 0 H SER A 51 -1.011 3.017 1.904 1.00 0.23 H new ATOM 0 HA SER A 51 -3.793 3.103 1.844 1.00 0.27 H new ATOM 0 HB2 SER A 51 -1.816 4.904 1.492 1.00 0.32 H new ATOM 0 HB3 SER A 51 -2.211 4.632 -0.194 1.00 0.32 H new ATOM 0 HG SER A 51 -3.475 6.339 0.740 1.00 0.45 H new ATOM 479 N ALA A 52 -2.407 2.038 -0.958 1.00 0.23 N ATOM 480 CA ALA A 52 -2.683 1.315 -2.188 1.00 0.23 C ATOM 481 C ALA A 52 -3.150 -0.097 -1.864 1.00 0.24 C ATOM 482 O ALA A 52 -3.952 -0.678 -2.589 1.00 0.31 O ATOM 483 CB ALA A 52 -1.453 1.280 -3.079 1.00 0.21 C ATOM 0 H ALA A 52 -1.421 2.242 -0.797 1.00 0.23 H new ATOM 0 HA ALA A 52 -3.475 1.833 -2.729 1.00 0.23 H new ATOM 0 HB1 ALA A 52 -1.682 0.734 -3.994 1.00 0.21 H new ATOM 0 HB2 ALA A 52 -1.156 2.298 -3.329 1.00 0.21 H new ATOM 0 HB3 ALA A 52 -0.638 0.782 -2.554 1.00 0.21 H new ATOM 489 N TRP A 53 -2.649 -0.629 -0.753 1.00 0.21 N ATOM 490 CA TRP A 53 -3.017 -1.963 -0.301 1.00 0.25 C ATOM 491 C TRP A 53 -4.490 -1.979 0.097 1.00 0.30 C ATOM 492 O TRP A 53 -5.265 -2.803 -0.390 1.00 0.34 O ATOM 493 CB TRP A 53 -2.104 -2.366 0.873 1.00 0.27 C ATOM 494 CG TRP A 53 -2.619 -3.492 1.727 1.00 0.36 C ATOM 495 CD1 TRP A 53 -2.280 -4.809 1.632 1.00 0.46 C ATOM 496 CD2 TRP A 53 -3.544 -3.396 2.817 1.00 0.44 C ATOM 497 NE1 TRP A 53 -2.947 -5.541 2.582 1.00 0.55 N ATOM 498 CE2 TRP A 53 -3.730 -4.698 3.321 1.00 0.53 C ATOM 499 CE3 TRP A 53 -4.238 -2.341 3.413 1.00 0.51 C ATOM 500 CZ2 TRP A 53 -4.579 -4.968 4.392 1.00 0.63 C ATOM 501 CZ3 TRP A 53 -5.080 -2.611 4.475 1.00 0.63 C ATOM 502 CH2 TRP A 53 -5.245 -3.916 4.954 1.00 0.67 C ATOM 0 H TRP A 53 -1.982 -0.151 -0.147 1.00 0.21 H new ATOM 0 HA TRP A 53 -2.882 -2.689 -1.103 1.00 0.25 H new ATOM 0 HB2 TRP A 53 -1.130 -2.650 0.474 1.00 0.27 H new ATOM 0 HB3 TRP A 53 -1.947 -1.493 1.507 1.00 0.27 H new ATOM 0 HD1 TRP A 53 -1.586 -5.218 0.912 1.00 0.46 H new ATOM 0 HE1 TRP A 53 -2.871 -6.549 2.715 1.00 0.55 H new ATOM 0 HE3 TRP A 53 -4.119 -1.331 3.050 1.00 0.51 H new ATOM 0 HZ2 TRP A 53 -4.706 -5.974 4.765 1.00 0.63 H new ATOM 0 HZ3 TRP A 53 -5.620 -1.801 4.943 1.00 0.63 H new ATOM 0 HH2 TRP A 53 -5.912 -4.095 5.784 1.00 0.67 H new ATOM 513 N ASP A 54 -4.877 -1.051 0.972 1.00 0.33 N ATOM 514 CA ASP A 54 -6.263 -0.948 1.417 1.00 0.40 C ATOM 515 C ASP A 54 -7.147 -0.478 0.272 1.00 0.40 C ATOM 516 O ASP A 54 -8.301 -0.891 0.150 1.00 0.48 O ATOM 517 CB ASP A 54 -6.375 0.024 2.594 1.00 0.43 C ATOM 518 CG ASP A 54 -7.707 -0.090 3.309 1.00 0.49 C ATOM 519 OD1 ASP A 54 -8.010 -1.184 3.830 1.00 1.17 O ATOM 520 OD2 ASP A 54 -8.446 0.916 3.351 1.00 0.86 O ATOM 0 H ASP A 54 -4.249 -0.361 1.385 1.00 0.33 H new ATOM 0 HA ASP A 54 -6.596 -1.933 1.743 1.00 0.40 H new ATOM 0 HB2 ASP A 54 -5.568 -0.170 3.301 1.00 0.43 H new ATOM 0 HB3 ASP A 54 -6.245 1.044 2.233 1.00 0.43 H new ATOM 525 N GLN A 55 -6.590 0.385 -0.571 1.00 0.38 N ATOM 526 CA GLN A 55 -7.322 0.906 -1.715 1.00 0.45 C ATOM 527 C GLN A 55 -7.569 -0.204 -2.722 1.00 0.49 C ATOM 528 O GLN A 55 -8.526 -0.164 -3.497 1.00 0.59 O ATOM 529 CB GLN A 55 -6.549 2.051 -2.371 1.00 0.49 C ATOM 530 CG GLN A 55 -6.782 3.401 -1.712 1.00 0.52 C ATOM 531 CD GLN A 55 -6.752 4.547 -2.704 1.00 0.59 C ATOM 532 OE1 GLN A 55 -7.791 4.980 -3.202 1.00 0.68 O ATOM 533 NE2 GLN A 55 -5.555 5.042 -2.997 1.00 0.59 N ATOM 0 H GLN A 55 -5.637 0.736 -0.482 1.00 0.38 H new ATOM 0 HA GLN A 55 -8.281 1.292 -1.369 1.00 0.45 H new ATOM 0 HB2 GLN A 55 -5.484 1.822 -2.343 1.00 0.49 H new ATOM 0 HB3 GLN A 55 -6.834 2.115 -3.421 1.00 0.49 H new ATOM 0 HG2 GLN A 55 -7.746 3.391 -1.203 1.00 0.52 H new ATOM 0 HG3 GLN A 55 -6.021 3.565 -0.950 1.00 0.52 H new ATOM 0 HE21 GLN A 55 -4.721 4.651 -2.560 1.00 0.59 H new ATOM 0 HE22 GLN A 55 -5.470 5.813 -3.659 1.00 0.59 H new ATOM 542 N TYR A 56 -6.693 -1.194 -2.697 1.00 0.44 N ATOM 543 CA TYR A 56 -6.788 -2.339 -3.593 1.00 0.52 C ATOM 544 C TYR A 56 -7.958 -3.245 -3.215 1.00 0.68 C ATOM 545 O TYR A 56 -7.786 -4.441 -2.995 1.00 0.79 O ATOM 546 CB TYR A 56 -5.483 -3.136 -3.556 1.00 0.49 C ATOM 547 CG TYR A 56 -5.016 -3.591 -4.910 1.00 0.35 C ATOM 548 CD1 TYR A 56 -4.431 -2.702 -5.797 1.00 0.29 C ATOM 549 CD2 TYR A 56 -5.157 -4.911 -5.299 1.00 0.38 C ATOM 550 CE1 TYR A 56 -4.000 -3.118 -7.039 1.00 0.26 C ATOM 551 CE2 TYR A 56 -4.729 -5.338 -6.535 1.00 0.34 C ATOM 552 CZ TYR A 56 -4.150 -4.438 -7.405 1.00 0.26 C ATOM 553 OH TYR A 56 -3.722 -4.859 -8.645 1.00 0.35 O ATOM 0 H TYR A 56 -5.898 -1.229 -2.059 1.00 0.44 H new ATOM 0 HA TYR A 56 -6.961 -1.965 -4.602 1.00 0.52 H new ATOM 0 HB2 TYR A 56 -4.706 -2.523 -3.100 1.00 0.49 H new ATOM 0 HB3 TYR A 56 -5.618 -4.008 -2.916 1.00 0.49 H new ATOM 0 HD1 TYR A 56 -4.311 -1.667 -5.511 1.00 0.29 H new ATOM 0 HD2 TYR A 56 -5.611 -5.619 -4.621 1.00 0.38 H new ATOM 0 HE1 TYR A 56 -3.547 -2.413 -7.721 1.00 0.26 H new ATOM 0 HE2 TYR A 56 -4.846 -6.372 -6.822 1.00 0.34 H new ATOM 0 HH TYR A 56 -3.581 -4.081 -9.224 1.00 0.35 H new ATOM 563 N LYS A 57 -9.152 -2.673 -3.154 1.00 0.76 N ATOM 564 CA LYS A 57 -10.346 -3.439 -2.813 1.00 0.95 C ATOM 565 C LYS A 57 -10.906 -4.150 -4.043 1.00 1.08 C ATOM 566 O LYS A 57 -11.941 -4.814 -3.975 1.00 1.26 O ATOM 567 CB LYS A 57 -11.402 -2.513 -2.212 1.00 1.01 C ATOM 568 CG LYS A 57 -11.706 -2.806 -0.750 1.00 0.94 C ATOM 569 CD LYS A 57 -13.081 -3.435 -0.578 1.00 1.21 C ATOM 570 CE LYS A 57 -12.991 -4.804 0.074 1.00 2.33 C ATOM 571 NZ LYS A 57 -12.364 -4.740 1.424 1.00 3.35 N ATOM 0 H LYS A 57 -9.321 -1.684 -3.335 1.00 0.76 H new ATOM 0 HA LYS A 57 -10.073 -4.196 -2.078 1.00 0.95 H new ATOM 0 HB2 LYS A 57 -11.064 -1.481 -2.305 1.00 1.01 H new ATOM 0 HB3 LYS A 57 -12.322 -2.600 -2.791 1.00 1.01 H new ATOM 0 HG2 LYS A 57 -10.946 -3.476 -0.347 1.00 0.94 H new ATOM 0 HG3 LYS A 57 -11.654 -1.882 -0.175 1.00 0.94 H new ATOM 0 HD2 LYS A 57 -13.707 -2.782 0.030 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -13.565 -3.525 -1.551 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -13.990 -5.232 0.158 1.00 2.33 H new ATOM 0 HE3 LYS A 57 -12.411 -5.472 -0.564 1.00 2.33 H new ATOM 0 HZ1 LYS A 57 -12.686 -5.548 1.995 1.00 3.35 H new ATOM 0 HZ2 LYS A 57 -11.329 -4.774 1.328 1.00 3.35 H new ATOM 0 HZ3 LYS A 57 -12.639 -3.853 1.893 1.00 3.35 H new ATOM 585 N ASP A 58 -10.212 -4.003 -5.167 1.00 1.01 N ATOM 586 CA ASP A 58 -10.627 -4.622 -6.419 1.00 1.13 C ATOM 587 C ASP A 58 -10.396 -6.129 -6.394 1.00 1.14 C ATOM 588 O ASP A 58 -11.290 -6.911 -6.717 1.00 1.42 O ATOM 589 CB ASP A 58 -9.855 -4.006 -7.587 1.00 1.06 C ATOM 590 CG ASP A 58 -10.575 -4.174 -8.909 1.00 1.51 C ATOM 591 OD1 ASP A 58 -10.514 -5.281 -9.481 1.00 1.77 O ATOM 592 OD2 ASP A 58 -11.200 -3.197 -9.371 1.00 1.97 O ATOM 0 H ASP A 58 -9.354 -3.456 -5.235 1.00 1.01 H new ATOM 0 HA ASP A 58 -11.694 -4.440 -6.546 1.00 1.13 H new ATOM 0 HB2 ASP A 58 -9.697 -2.945 -7.395 1.00 1.06 H new ATOM 0 HB3 ASP A 58 -8.870 -4.468 -7.652 1.00 1.06 H new ATOM 597 N LYS A 59 -9.185 -6.529 -6.025 1.00 0.93 N ATOM 598 CA LYS A 59 -8.829 -7.943 -5.976 1.00 0.95 C ATOM 599 C LYS A 59 -7.542 -8.152 -5.185 1.00 1.24 C ATOM 600 O LYS A 59 -6.594 -8.773 -5.665 1.00 1.41 O ATOM 601 CB LYS A 59 -8.647 -8.475 -7.390 1.00 1.23 C ATOM 602 CG LYS A 59 -8.944 -9.957 -7.519 1.00 1.58 C ATOM 603 CD LYS A 59 -9.948 -10.252 -8.622 1.00 2.11 C ATOM 604 CE LYS A 59 -11.118 -11.067 -8.093 1.00 2.48 C ATOM 605 NZ LYS A 59 -11.998 -11.563 -9.186 1.00 3.58 N ATOM 0 H LYS A 59 -8.433 -5.895 -5.755 1.00 0.93 H new ATOM 0 HA LYS A 59 -9.635 -8.483 -5.479 1.00 0.95 H new ATOM 0 HB2 LYS A 59 -9.299 -7.921 -8.065 1.00 1.23 H new ATOM 0 HB3 LYS A 59 -7.622 -8.288 -7.712 1.00 1.23 H new ATOM 0 HG2 LYS A 59 -8.017 -10.494 -7.721 1.00 1.58 H new ATOM 0 HG3 LYS A 59 -9.329 -10.332 -6.571 1.00 1.58 H new ATOM 0 HD2 LYS A 59 -10.314 -9.316 -9.045 1.00 2.11 H new ATOM 0 HD3 LYS A 59 -9.457 -10.796 -9.429 1.00 2.11 H new ATOM 0 HE2 LYS A 59 -10.739 -11.914 -7.521 1.00 2.48 H new ATOM 0 HE3 LYS A 59 -11.704 -10.455 -7.407 1.00 2.48 H new ATOM 0 HZ1 LYS A 59 -12.781 -12.113 -8.779 1.00 3.58 H new ATOM 0 HZ2 LYS A 59 -12.381 -10.755 -9.717 1.00 3.58 H new ATOM 0 HZ3 LYS A 59 -11.447 -12.168 -9.828 1.00 3.58 H new ATOM 619 N GLU A 60 -7.512 -7.609 -3.979 1.00 1.70 N ATOM 620 CA GLU A 60 -6.337 -7.702 -3.119 1.00 2.39 C ATOM 621 C GLU A 60 -6.200 -9.061 -2.438 1.00 2.63 C ATOM 622 O GLU A 60 -5.140 -9.677 -2.487 1.00 3.06 O ATOM 623 CB GLU A 60 -6.358 -6.606 -2.053 1.00 2.99 C ATOM 624 CG GLU A 60 -7.631 -6.558 -1.225 1.00 3.19 C ATOM 625 CD GLU A 60 -7.639 -5.405 -0.240 1.00 3.81 C ATOM 626 OE1 GLU A 60 -7.062 -5.558 0.856 1.00 4.34 O ATOM 627 OE2 GLU A 60 -8.223 -4.350 -0.565 1.00 4.12 O ATOM 0 H GLU A 60 -8.292 -7.095 -3.569 1.00 1.70 H new ATOM 0 HA GLU A 60 -5.475 -7.572 -3.774 1.00 2.39 H new ATOM 0 HB2 GLU A 60 -5.510 -6.751 -1.384 1.00 2.99 H new ATOM 0 HB3 GLU A 60 -6.219 -5.641 -2.540 1.00 2.99 H new ATOM 0 HG2 GLU A 60 -8.490 -6.470 -1.890 1.00 3.19 H new ATOM 0 HG3 GLU A 60 -7.743 -7.496 -0.682 1.00 3.19 H new ATOM 634 N ASP A 61 -7.255 -9.517 -1.781 1.00 2.55 N ATOM 635 CA ASP A 61 -7.200 -10.795 -1.077 1.00 3.03 C ATOM 636 C ASP A 61 -7.994 -11.869 -1.804 1.00 2.75 C ATOM 637 O ASP A 61 -8.651 -12.701 -1.179 1.00 3.24 O ATOM 638 CB ASP A 61 -7.717 -10.638 0.352 1.00 3.39 C ATOM 639 CG ASP A 61 -6.943 -11.489 1.338 1.00 3.64 C ATOM 640 OD1 ASP A 61 -5.709 -11.600 1.184 1.00 3.74 O ATOM 641 OD2 ASP A 61 -7.571 -12.043 2.265 1.00 4.14 O ATOM 0 H ASP A 61 -8.150 -9.031 -1.719 1.00 2.55 H new ATOM 0 HA ASP A 61 -6.157 -11.111 -1.048 1.00 3.03 H new ATOM 0 HB2 ASP A 61 -7.650 -9.591 0.648 1.00 3.39 H new ATOM 0 HB3 ASP A 61 -8.771 -10.912 0.387 1.00 3.39 H new ATOM 646 N ARG A 62 -7.934 -11.841 -3.127 1.00 2.05 N ATOM 647 CA ARG A 62 -8.654 -12.809 -3.936 1.00 1.85 C ATOM 648 C ARG A 62 -7.698 -13.844 -4.554 1.00 1.59 C ATOM 649 O ARG A 62 -7.129 -14.662 -3.834 1.00 1.46 O ATOM 650 CB ARG A 62 -9.470 -12.075 -5.000 1.00 1.66 C ATOM 651 CG ARG A 62 -10.137 -10.814 -4.466 1.00 1.75 C ATOM 652 CD ARG A 62 -11.178 -11.141 -3.409 1.00 1.97 C ATOM 653 NE ARG A 62 -12.059 -12.231 -3.827 1.00 2.85 N ATOM 654 CZ ARG A 62 -13.006 -12.104 -4.756 1.00 3.70 C ATOM 655 NH1 ARG A 62 -13.202 -10.938 -5.358 1.00 3.87 N ATOM 656 NH2 ARG A 62 -13.760 -13.146 -5.081 1.00 4.75 N ATOM 0 H ARG A 62 -7.395 -11.159 -3.661 1.00 2.05 H new ATOM 0 HA ARG A 62 -9.341 -13.367 -3.299 1.00 1.85 H new ATOM 0 HB2 ARG A 62 -8.819 -11.811 -5.833 1.00 1.66 H new ATOM 0 HB3 ARG A 62 -10.234 -12.746 -5.393 1.00 1.66 H new ATOM 0 HG2 ARG A 62 -9.381 -10.153 -4.042 1.00 1.75 H new ATOM 0 HG3 ARG A 62 -10.608 -10.274 -5.288 1.00 1.75 H new ATOM 0 HD2 ARG A 62 -10.678 -11.415 -2.480 1.00 1.97 H new ATOM 0 HD3 ARG A 62 -11.774 -10.253 -3.200 1.00 1.97 H new ATOM 0 HE ARG A 62 -11.942 -13.141 -3.382 1.00 2.85 H new ATOM 0 HH11 ARG A 62 -12.626 -10.133 -5.110 1.00 3.87 H new ATOM 0 HH12 ARG A 62 -13.928 -10.847 -6.068 1.00 3.87 H new ATOM 0 HH21 ARG A 62 -13.615 -14.044 -4.620 1.00 4.75 H new ATOM 0 HH22 ARG A 62 -14.485 -13.049 -5.792 1.00 4.75 H new ATOM 670 N ARG A 63 -7.525 -13.817 -5.878 1.00 1.67 N ATOM 671 CA ARG A 63 -6.643 -14.768 -6.547 1.00 1.61 C ATOM 672 C ARG A 63 -5.273 -14.160 -6.820 1.00 1.14 C ATOM 673 O ARG A 63 -4.253 -14.845 -6.741 1.00 1.24 O ATOM 674 CB ARG A 63 -7.272 -15.248 -7.858 1.00 1.82 C ATOM 675 CG ARG A 63 -7.467 -14.146 -8.885 1.00 1.69 C ATOM 676 CD ARG A 63 -8.368 -14.598 -10.023 1.00 1.85 C ATOM 677 NE ARG A 63 -7.803 -15.731 -10.753 1.00 2.48 N ATOM 678 CZ ARG A 63 -8.522 -16.555 -11.510 1.00 3.21 C ATOM 679 NH1 ARG A 63 -9.833 -16.380 -11.641 1.00 3.44 N ATOM 680 NH2 ARG A 63 -7.929 -17.559 -12.143 1.00 4.15 N ATOM 0 H ARG A 63 -7.982 -13.151 -6.501 1.00 1.67 H new ATOM 0 HA ARG A 63 -6.509 -15.620 -5.880 1.00 1.61 H new ATOM 0 HB2 ARG A 63 -6.642 -16.026 -8.289 1.00 1.82 H new ATOM 0 HB3 ARG A 63 -8.238 -15.704 -7.641 1.00 1.82 H new ATOM 0 HG2 ARG A 63 -7.900 -13.270 -8.402 1.00 1.69 H new ATOM 0 HG3 ARG A 63 -6.499 -13.844 -9.284 1.00 1.69 H new ATOM 0 HD2 ARG A 63 -9.344 -14.874 -9.624 1.00 1.85 H new ATOM 0 HD3 ARG A 63 -8.528 -13.767 -10.710 1.00 1.85 H new ATOM 0 HE ARG A 63 -6.800 -15.899 -10.678 1.00 2.48 H new ATOM 0 HH11 ARG A 63 -10.295 -15.609 -11.159 1.00 3.44 H new ATOM 0 HH12 ARG A 63 -10.377 -17.017 -12.224 1.00 3.44 H new ATOM 0 HH21 ARG A 63 -6.923 -17.698 -12.049 1.00 4.15 H new ATOM 0 HH22 ARG A 63 -8.479 -18.192 -12.724 1.00 4.15 H new ATOM 694 N ASP A 64 -5.253 -12.876 -7.163 1.00 0.85 N ATOM 695 CA ASP A 64 -4.002 -12.193 -7.470 1.00 0.59 C ATOM 696 C ASP A 64 -3.598 -11.221 -6.359 1.00 0.48 C ATOM 697 O ASP A 64 -3.404 -10.028 -6.597 1.00 0.41 O ATOM 698 CB ASP A 64 -4.130 -11.465 -8.812 1.00 0.88 C ATOM 699 CG ASP A 64 -5.043 -10.258 -8.746 1.00 1.20 C ATOM 700 OD1 ASP A 64 -6.273 -10.444 -8.825 1.00 1.70 O ATOM 701 OD2 ASP A 64 -4.528 -9.129 -8.621 1.00 1.49 O ATOM 0 H ASP A 64 -6.085 -12.290 -7.235 1.00 0.85 H new ATOM 0 HA ASP A 64 -3.212 -12.941 -7.541 1.00 0.59 H new ATOM 0 HB2 ASP A 64 -3.141 -11.148 -9.143 1.00 0.88 H new ATOM 0 HB3 ASP A 64 -4.509 -12.160 -9.561 1.00 0.88 H new ATOM 706 N ASP A 65 -3.475 -11.743 -5.144 1.00 0.52 N ATOM 707 CA ASP A 65 -3.096 -10.927 -3.993 1.00 0.47 C ATOM 708 C ASP A 65 -1.744 -10.261 -4.214 1.00 0.40 C ATOM 709 O ASP A 65 -1.556 -9.095 -3.869 1.00 0.34 O ATOM 710 CB ASP A 65 -3.050 -11.779 -2.722 1.00 0.60 C ATOM 711 CG ASP A 65 -2.464 -13.159 -2.960 1.00 1.83 C ATOM 712 OD1 ASP A 65 -1.566 -13.283 -3.818 1.00 2.36 O ATOM 713 OD2 ASP A 65 -2.906 -14.115 -2.288 1.00 2.74 O ATOM 0 H ASP A 65 -3.632 -12.728 -4.929 1.00 0.52 H new ATOM 0 HA ASP A 65 -3.851 -10.150 -3.875 1.00 0.47 H new ATOM 0 HB2 ASP A 65 -2.458 -11.263 -1.966 1.00 0.60 H new ATOM 0 HB3 ASP A 65 -4.059 -11.882 -2.322 1.00 0.60 H new ATOM 718 N ALA A 66 -0.808 -10.998 -4.795 1.00 0.47 N ATOM 719 CA ALA A 66 0.521 -10.455 -5.061 1.00 0.50 C ATOM 720 C ALA A 66 0.410 -9.165 -5.853 1.00 0.44 C ATOM 721 O ALA A 66 1.119 -8.196 -5.587 1.00 0.45 O ATOM 722 CB ALA A 66 1.374 -11.449 -5.824 1.00 0.63 C ATOM 0 H ALA A 66 -0.940 -11.965 -5.090 1.00 0.47 H new ATOM 0 HA ALA A 66 0.999 -10.253 -4.103 1.00 0.50 H new ATOM 0 HB1 ALA A 66 2.358 -11.018 -6.008 1.00 0.63 H new ATOM 0 HB2 ALA A 66 1.482 -12.362 -5.238 1.00 0.63 H new ATOM 0 HB3 ALA A 66 0.897 -11.683 -6.775 1.00 0.63 H new ATOM 728 N SER A 67 -0.501 -9.155 -6.822 1.00 0.41 N ATOM 729 CA SER A 67 -0.724 -7.974 -7.643 1.00 0.40 C ATOM 730 C SER A 67 -0.979 -6.772 -6.752 1.00 0.32 C ATOM 731 O SER A 67 -0.428 -5.692 -6.968 1.00 0.36 O ATOM 732 CB SER A 67 -1.909 -8.196 -8.573 1.00 0.39 C ATOM 733 OG SER A 67 -1.862 -7.315 -9.683 1.00 0.44 O ATOM 0 H SER A 67 -1.095 -9.951 -7.056 1.00 0.41 H new ATOM 0 HA SER A 67 0.164 -7.789 -8.248 1.00 0.40 H new ATOM 0 HB2 SER A 67 -1.911 -9.228 -8.924 1.00 0.39 H new ATOM 0 HB3 SER A 67 -2.839 -8.045 -8.024 1.00 0.39 H new ATOM 0 HG SER A 67 -2.398 -6.517 -9.491 1.00 0.44 H new ATOM 739 N ARG A 68 -1.797 -6.977 -5.723 1.00 0.28 N ATOM 740 CA ARG A 68 -2.094 -5.917 -4.774 1.00 0.24 C ATOM 741 C ARG A 68 -0.786 -5.418 -4.180 1.00 0.22 C ATOM 742 O ARG A 68 -0.410 -4.261 -4.360 1.00 0.29 O ATOM 743 CB ARG A 68 -3.014 -6.426 -3.664 1.00 0.25 C ATOM 744 CG ARG A 68 -3.295 -5.383 -2.597 1.00 0.40 C ATOM 745 CD ARG A 68 -2.306 -5.479 -1.447 1.00 0.67 C ATOM 746 NE ARG A 68 -2.393 -6.767 -0.754 1.00 1.77 N ATOM 747 CZ ARG A 68 -1.358 -7.368 -0.168 1.00 2.72 C ATOM 748 NH1 ARG A 68 -0.168 -6.783 -0.144 1.00 3.09 N ATOM 749 NH2 ARG A 68 -1.517 -8.548 0.415 1.00 3.77 N ATOM 0 H ARG A 68 -2.262 -7.864 -5.529 1.00 0.28 H new ATOM 0 HA ARG A 68 -2.607 -5.104 -5.288 1.00 0.24 H new ATOM 0 HB2 ARG A 68 -3.957 -6.751 -4.103 1.00 0.25 H new ATOM 0 HB3 ARG A 68 -2.561 -7.301 -3.198 1.00 0.25 H new ATOM 0 HG2 ARG A 68 -3.245 -4.388 -3.038 1.00 0.40 H new ATOM 0 HG3 ARG A 68 -4.309 -5.513 -2.218 1.00 0.40 H new ATOM 0 HD2 ARG A 68 -1.294 -5.339 -1.827 1.00 0.67 H new ATOM 0 HD3 ARG A 68 -2.495 -4.673 -0.738 1.00 0.67 H new ATOM 0 HE ARG A 68 -3.300 -7.232 -0.718 1.00 1.77 H new ATOM 0 HH11 ARG A 68 -0.041 -5.868 -0.576 1.00 3.09 H new ATOM 0 HH12 ARG A 68 0.620 -7.248 0.306 1.00 3.09 H new ATOM 0 HH21 ARG A 68 -2.433 -8.997 0.415 1.00 3.77 H new ATOM 0 HH22 ARG A 68 -0.724 -9.007 0.863 1.00 3.77 H new ATOM 763 N GLU A 69 -0.083 -6.318 -3.493 1.00 0.22 N ATOM 764 CA GLU A 69 1.200 -5.994 -2.900 1.00 0.21 C ATOM 765 C GLU A 69 2.060 -5.288 -3.939 1.00 0.19 C ATOM 766 O GLU A 69 2.619 -4.223 -3.681 1.00 0.22 O ATOM 767 CB GLU A 69 1.881 -7.272 -2.405 1.00 0.27 C ATOM 768 CG GLU A 69 3.198 -7.034 -1.695 1.00 0.28 C ATOM 769 CD GLU A 69 3.716 -8.276 -0.997 1.00 0.36 C ATOM 770 OE1 GLU A 69 2.917 -9.212 -0.777 1.00 0.43 O ATOM 771 OE2 GLU A 69 4.919 -8.315 -0.665 1.00 0.79 O ATOM 0 H GLU A 69 -0.388 -7.279 -3.337 1.00 0.22 H new ATOM 0 HA GLU A 69 1.061 -5.332 -2.045 1.00 0.21 H new ATOM 0 HB2 GLU A 69 1.204 -7.793 -1.728 1.00 0.27 H new ATOM 0 HB3 GLU A 69 2.053 -7.932 -3.255 1.00 0.27 H new ATOM 0 HG2 GLU A 69 3.939 -6.692 -2.417 1.00 0.28 H new ATOM 0 HG3 GLU A 69 3.073 -6.236 -0.963 1.00 0.28 H new ATOM 778 N GLU A 70 2.121 -5.878 -5.130 1.00 0.27 N ATOM 779 CA GLU A 70 2.874 -5.305 -6.237 1.00 0.29 C ATOM 780 C GLU A 70 2.468 -3.853 -6.451 1.00 0.27 C ATOM 781 O GLU A 70 3.290 -2.945 -6.349 1.00 0.28 O ATOM 782 CB GLU A 70 2.622 -6.105 -7.515 1.00 0.35 C ATOM 783 CG GLU A 70 3.570 -5.757 -8.650 1.00 0.42 C ATOM 784 CD GLU A 70 4.912 -6.448 -8.520 1.00 0.64 C ATOM 785 OE1 GLU A 70 5.344 -6.694 -7.373 1.00 1.11 O ATOM 786 OE2 GLU A 70 5.533 -6.745 -9.562 1.00 1.27 O ATOM 0 H GLU A 70 1.654 -6.758 -5.352 1.00 0.27 H new ATOM 0 HA GLU A 70 3.936 -5.346 -5.995 1.00 0.29 H new ATOM 0 HB2 GLU A 70 2.712 -7.168 -7.291 1.00 0.35 H new ATOM 0 HB3 GLU A 70 1.597 -5.934 -7.844 1.00 0.35 H new ATOM 0 HG2 GLU A 70 3.112 -6.036 -9.599 1.00 0.42 H new ATOM 0 HG3 GLU A 70 3.722 -4.678 -8.674 1.00 0.42 H new ATOM 793 N THR A 71 1.192 -3.639 -6.748 1.00 0.27 N ATOM 794 CA THR A 71 0.695 -2.283 -6.974 1.00 0.27 C ATOM 795 C THR A 71 1.112 -1.364 -5.838 1.00 0.23 C ATOM 796 O THR A 71 1.666 -0.290 -6.070 1.00 0.28 O ATOM 797 CB THR A 71 -0.824 -2.262 -7.104 1.00 0.28 C ATOM 798 OG1 THR A 71 -1.246 -3.006 -8.232 1.00 0.35 O ATOM 799 CG2 THR A 71 -1.371 -0.858 -7.236 1.00 0.31 C ATOM 0 H THR A 71 0.490 -4.373 -6.838 1.00 0.27 H new ATOM 0 HA THR A 71 1.132 -1.930 -7.908 1.00 0.27 H new ATOM 0 HB THR A 71 -1.210 -2.708 -6.188 1.00 0.28 H new ATOM 0 HG1 THR A 71 -2.125 -3.401 -8.053 1.00 0.35 H new ATOM 0 HG21 THR A 71 -2.457 -0.897 -7.326 1.00 0.31 H new ATOM 0 HG22 THR A 71 -1.101 -0.278 -6.354 1.00 0.31 H new ATOM 0 HG23 THR A 71 -0.951 -0.386 -8.124 1.00 0.31 H new ATOM 807 N ALA A 72 0.856 -1.790 -4.606 1.00 0.16 N ATOM 808 CA ALA A 72 1.231 -0.993 -3.452 1.00 0.15 C ATOM 809 C ALA A 72 2.699 -0.597 -3.566 1.00 0.17 C ATOM 810 O ALA A 72 3.061 0.558 -3.347 1.00 0.23 O ATOM 811 CB ALA A 72 0.948 -1.752 -2.165 1.00 0.16 C ATOM 0 H ALA A 72 0.395 -2.673 -4.385 1.00 0.16 H new ATOM 0 HA ALA A 72 0.632 -0.083 -3.425 1.00 0.15 H new ATOM 0 HB1 ALA A 72 1.235 -1.139 -1.311 1.00 0.16 H new ATOM 0 HB2 ALA A 72 -0.116 -1.983 -2.105 1.00 0.16 H new ATOM 0 HB3 ALA A 72 1.521 -2.679 -2.156 1.00 0.16 H new ATOM 817 N HIS A 73 3.533 -1.559 -3.963 1.00 0.17 N ATOM 818 CA HIS A 73 4.953 -1.290 -4.164 1.00 0.23 C ATOM 819 C HIS A 73 5.093 -0.114 -5.128 1.00 0.25 C ATOM 820 O HIS A 73 5.818 0.845 -4.868 1.00 0.32 O ATOM 821 CB HIS A 73 5.677 -2.516 -4.740 1.00 0.27 C ATOM 822 CG HIS A 73 6.106 -3.527 -3.721 1.00 0.28 C ATOM 823 ND1 HIS A 73 7.325 -3.475 -3.080 1.00 0.33 N ATOM 824 CD2 HIS A 73 5.488 -4.639 -3.251 1.00 0.28 C ATOM 825 CE1 HIS A 73 7.440 -4.506 -2.263 1.00 0.35 C ATOM 826 NE2 HIS A 73 6.337 -5.227 -2.348 1.00 0.31 N ATOM 0 H HIS A 73 3.251 -2.521 -4.150 1.00 0.17 H new ATOM 0 HA HIS A 73 5.407 -1.055 -3.202 1.00 0.23 H new ATOM 0 HB2 HIS A 73 5.020 -3.003 -5.461 1.00 0.27 H new ATOM 0 HB3 HIS A 73 6.556 -2.177 -5.288 1.00 0.27 H new ATOM 0 HD1 HIS A 73 8.030 -2.751 -3.216 1.00 0.33 H new ATOM 0 HD2 HIS A 73 4.509 -4.996 -3.535 1.00 0.28 H new ATOM 0 HE1 HIS A 73 8.290 -4.722 -1.633 1.00 0.35 H new ATOM 834 N LYS A 74 4.370 -0.209 -6.249 1.00 0.23 N ATOM 835 CA LYS A 74 4.374 0.825 -7.276 1.00 0.28 C ATOM 836 C LYS A 74 3.910 2.164 -6.718 1.00 0.31 C ATOM 837 O LYS A 74 4.528 3.200 -6.961 1.00 0.54 O ATOM 838 CB LYS A 74 3.472 0.407 -8.441 1.00 0.37 C ATOM 839 CG LYS A 74 4.089 -0.662 -9.328 1.00 0.58 C ATOM 840 CD LYS A 74 3.410 -2.010 -9.152 1.00 0.64 C ATOM 841 CE LYS A 74 2.524 -2.352 -10.340 1.00 1.29 C ATOM 842 NZ LYS A 74 3.291 -3.011 -11.433 1.00 1.78 N ATOM 0 H LYS A 74 3.769 -1.004 -6.465 1.00 0.23 H new ATOM 0 HA LYS A 74 5.398 0.943 -7.631 1.00 0.28 H new ATOM 0 HB2 LYS A 74 2.526 0.038 -8.044 1.00 0.37 H new ATOM 0 HB3 LYS A 74 3.243 1.284 -9.047 1.00 0.37 H new ATOM 0 HG2 LYS A 74 4.017 -0.353 -10.371 1.00 0.58 H new ATOM 0 HG3 LYS A 74 5.150 -0.757 -9.096 1.00 0.58 H new ATOM 0 HD2 LYS A 74 4.166 -2.785 -9.027 1.00 0.64 H new ATOM 0 HD3 LYS A 74 2.810 -2.000 -8.242 1.00 0.64 H new ATOM 0 HE2 LYS A 74 1.718 -3.010 -10.014 1.00 1.29 H new ATOM 0 HE3 LYS A 74 2.059 -1.442 -10.720 1.00 1.29 H new ATOM 0 HZ1 LYS A 74 2.651 -3.228 -12.224 1.00 1.78 H new ATOM 0 HZ2 LYS A 74 4.044 -2.374 -11.762 1.00 1.78 H new ATOM 0 HZ3 LYS A 74 3.714 -3.892 -11.078 1.00 1.78 H new ATOM 856 N VAL A 75 2.815 2.132 -5.974 1.00 0.21 N ATOM 857 CA VAL A 75 2.261 3.339 -5.383 1.00 0.21 C ATOM 858 C VAL A 75 3.232 3.949 -4.382 1.00 0.21 C ATOM 859 O VAL A 75 3.647 5.099 -4.525 1.00 0.29 O ATOM 860 CB VAL A 75 0.921 3.049 -4.693 1.00 0.20 C ATOM 861 CG1 VAL A 75 0.310 4.325 -4.126 1.00 0.24 C ATOM 862 CG2 VAL A 75 -0.017 2.387 -5.683 1.00 0.21 C ATOM 0 H VAL A 75 2.292 1.281 -5.765 1.00 0.21 H new ATOM 0 HA VAL A 75 2.093 4.052 -6.190 1.00 0.21 H new ATOM 0 HB VAL A 75 1.089 2.373 -3.855 1.00 0.20 H new ATOM 0 HG11 VAL A 75 -0.639 4.091 -3.643 1.00 0.24 H new ATOM 0 HG12 VAL A 75 0.991 4.761 -3.396 1.00 0.24 H new ATOM 0 HG13 VAL A 75 0.140 5.037 -4.934 1.00 0.24 H new ATOM 0 HG21 VAL A 75 -0.970 2.179 -5.198 1.00 0.21 H new ATOM 0 HG22 VAL A 75 -0.179 3.052 -6.531 1.00 0.21 H new ATOM 0 HG23 VAL A 75 0.423 1.453 -6.033 1.00 0.21 H new ATOM 872 N ALA A 76 3.588 3.171 -3.366 1.00 0.14 N ATOM 873 CA ALA A 76 4.509 3.631 -2.335 1.00 0.16 C ATOM 874 C ALA A 76 5.728 4.310 -2.942 1.00 0.19 C ATOM 875 O ALA A 76 6.106 5.406 -2.527 1.00 0.24 O ATOM 876 CB ALA A 76 4.920 2.474 -1.445 1.00 0.16 C ATOM 0 H ALA A 76 3.252 2.217 -3.235 1.00 0.14 H new ATOM 0 HA ALA A 76 3.993 4.373 -1.726 1.00 0.16 H new ATOM 0 HB1 ALA A 76 5.608 2.831 -0.679 1.00 0.16 H new ATOM 0 HB2 ALA A 76 4.036 2.049 -0.969 1.00 0.16 H new ATOM 0 HB3 ALA A 76 5.412 1.709 -2.046 1.00 0.16 H new ATOM 882 N TRP A 77 6.329 3.670 -3.936 1.00 0.18 N ATOM 883 CA TRP A 77 7.490 4.251 -4.598 1.00 0.23 C ATOM 884 C TRP A 77 7.113 5.603 -5.179 1.00 0.26 C ATOM 885 O TRP A 77 7.870 6.564 -5.083 1.00 0.30 O ATOM 886 CB TRP A 77 8.030 3.335 -5.688 1.00 0.26 C ATOM 887 CG TRP A 77 9.093 2.406 -5.188 1.00 0.25 C ATOM 888 CD1 TRP A 77 9.025 1.052 -5.145 1.00 0.32 C ATOM 889 CD2 TRP A 77 10.371 2.765 -4.649 1.00 0.29 C ATOM 890 NE1 TRP A 77 10.183 0.534 -4.618 1.00 0.32 N ATOM 891 CE2 TRP A 77 11.027 1.568 -4.306 1.00 0.30 C ATOM 892 CE3 TRP A 77 11.027 3.979 -4.425 1.00 0.43 C ATOM 893 CZ2 TRP A 77 12.304 1.547 -3.753 1.00 0.38 C ATOM 894 CZ3 TRP A 77 12.295 3.958 -3.875 1.00 0.54 C ATOM 895 CH2 TRP A 77 12.922 2.750 -3.544 1.00 0.50 C ATOM 0 H TRP A 77 6.038 2.762 -4.298 1.00 0.18 H new ATOM 0 HA TRP A 77 8.282 4.377 -3.859 1.00 0.23 H new ATOM 0 HB2 TRP A 77 7.210 2.751 -6.105 1.00 0.26 H new ATOM 0 HB3 TRP A 77 8.435 3.941 -6.499 1.00 0.26 H new ATOM 0 HD1 TRP A 77 8.181 0.465 -5.477 1.00 0.32 H new ATOM 0 HE1 TRP A 77 10.382 -0.457 -4.481 1.00 0.32 H new ATOM 0 HE3 TRP A 77 10.552 4.916 -4.677 1.00 0.43 H new ATOM 0 HZ2 TRP A 77 12.789 0.616 -3.498 1.00 0.38 H new ATOM 0 HZ3 TRP A 77 12.811 4.890 -3.697 1.00 0.54 H new ATOM 0 HH2 TRP A 77 13.913 2.768 -3.115 1.00 0.50 H new ATOM 906 N ALA A 78 5.918 5.674 -5.763 1.00 0.24 N ATOM 907 CA ALA A 78 5.428 6.923 -6.333 1.00 0.27 C ATOM 908 C ALA A 78 5.549 8.045 -5.308 1.00 0.29 C ATOM 909 O ALA A 78 6.032 9.135 -5.615 1.00 0.39 O ATOM 910 CB ALA A 78 3.985 6.765 -6.793 1.00 0.27 C ATOM 0 H ALA A 78 5.277 4.886 -5.853 1.00 0.24 H new ATOM 0 HA ALA A 78 6.035 7.179 -7.201 1.00 0.27 H new ATOM 0 HB1 ALA A 78 3.633 7.706 -7.216 1.00 0.27 H new ATOM 0 HB2 ALA A 78 3.928 5.983 -7.550 1.00 0.27 H new ATOM 0 HB3 ALA A 78 3.360 6.493 -5.943 1.00 0.27 H new ATOM 916 N ALA A 79 5.139 7.750 -4.076 1.00 0.24 N ATOM 917 CA ALA A 79 5.230 8.704 -2.989 1.00 0.24 C ATOM 918 C ALA A 79 6.694 8.973 -2.684 1.00 0.25 C ATOM 919 O ALA A 79 7.114 10.119 -2.522 1.00 0.32 O ATOM 920 CB ALA A 79 4.506 8.166 -1.765 1.00 0.23 C ATOM 0 H ALA A 79 4.739 6.850 -3.811 1.00 0.24 H new ATOM 0 HA ALA A 79 4.753 9.641 -3.276 1.00 0.24 H new ATOM 0 HB1 ALA A 79 4.579 8.889 -0.952 1.00 0.23 H new ATOM 0 HB2 ALA A 79 3.457 7.997 -2.008 1.00 0.23 H new ATOM 0 HB3 ALA A 79 4.963 7.226 -1.456 1.00 0.23 H new ATOM 926 N VAL A 80 7.471 7.894 -2.625 1.00 0.21 N ATOM 927 CA VAL A 80 8.886 7.989 -2.359 1.00 0.22 C ATOM 928 C VAL A 80 9.577 8.850 -3.416 1.00 0.26 C ATOM 929 O VAL A 80 10.369 9.725 -3.082 1.00 0.31 O ATOM 930 CB VAL A 80 9.534 6.589 -2.293 1.00 0.19 C ATOM 931 CG1 VAL A 80 11.030 6.705 -2.078 1.00 0.19 C ATOM 932 CG2 VAL A 80 8.902 5.775 -1.174 1.00 0.20 C ATOM 0 H VAL A 80 7.132 6.942 -2.760 1.00 0.21 H new ATOM 0 HA VAL A 80 9.013 8.466 -1.387 1.00 0.22 H new ATOM 0 HB VAL A 80 9.362 6.080 -3.241 1.00 0.19 H new ATOM 0 HG11 VAL A 80 11.470 5.709 -2.034 1.00 0.19 H new ATOM 0 HG12 VAL A 80 11.474 7.262 -2.903 1.00 0.19 H new ATOM 0 HG13 VAL A 80 11.224 7.229 -1.142 1.00 0.19 H new ATOM 0 HG21 VAL A 80 9.365 4.789 -1.135 1.00 0.20 H new ATOM 0 HG22 VAL A 80 9.054 6.285 -0.223 1.00 0.20 H new ATOM 0 HG23 VAL A 80 7.834 5.667 -1.361 1.00 0.20 H new ATOM 942 N LYS A 81 9.276 8.609 -4.689 1.00 0.25 N ATOM 943 CA LYS A 81 9.880 9.382 -5.769 1.00 0.31 C ATOM 944 C LYS A 81 9.394 10.832 -5.753 1.00 0.40 C ATOM 945 O LYS A 81 9.979 11.696 -6.404 1.00 0.66 O ATOM 946 CB LYS A 81 9.557 8.740 -7.121 1.00 0.36 C ATOM 947 CG LYS A 81 10.293 7.433 -7.364 1.00 0.45 C ATOM 948 CD LYS A 81 10.068 6.915 -8.777 1.00 0.73 C ATOM 949 CE LYS A 81 10.303 5.415 -8.863 1.00 0.68 C ATOM 950 NZ LYS A 81 10.672 4.985 -10.241 1.00 1.55 N ATOM 0 H LYS A 81 8.622 7.889 -4.996 1.00 0.25 H new ATOM 0 HA LYS A 81 10.959 9.383 -5.617 1.00 0.31 H new ATOM 0 HB2 LYS A 81 8.484 8.560 -7.181 1.00 0.36 H new ATOM 0 HB3 LYS A 81 9.807 9.442 -7.916 1.00 0.36 H new ATOM 0 HG2 LYS A 81 11.360 7.579 -7.196 1.00 0.45 H new ATOM 0 HG3 LYS A 81 9.956 6.686 -6.645 1.00 0.45 H new ATOM 0 HD2 LYS A 81 9.050 7.144 -9.092 1.00 0.73 H new ATOM 0 HD3 LYS A 81 10.738 7.430 -9.466 1.00 0.73 H new ATOM 0 HE2 LYS A 81 11.096 5.132 -8.171 1.00 0.68 H new ATOM 0 HE3 LYS A 81 9.402 4.888 -8.548 1.00 0.68 H new ATOM 0 HZ1 LYS A 81 10.823 3.956 -10.255 1.00 1.55 H new ATOM 0 HZ2 LYS A 81 9.905 5.231 -10.899 1.00 1.55 H new ATOM 0 HZ3 LYS A 81 11.546 5.467 -10.533 1.00 1.55 H new ATOM 964 N HIS A 82 8.330 11.092 -4.999 1.00 0.32 N ATOM 965 CA HIS A 82 7.780 12.440 -4.895 1.00 0.37 C ATOM 966 C HIS A 82 8.487 13.233 -3.799 1.00 0.61 C ATOM 967 O HIS A 82 8.876 14.384 -3.999 1.00 1.20 O ATOM 968 CB HIS A 82 6.279 12.385 -4.606 1.00 0.54 C ATOM 969 CG HIS A 82 5.589 13.702 -4.779 1.00 0.67 C ATOM 970 ND1 HIS A 82 5.171 14.179 -6.002 1.00 1.21 N ATOM 971 CD2 HIS A 82 5.244 14.646 -3.872 1.00 1.16 C ATOM 972 CE1 HIS A 82 4.600 15.360 -5.843 1.00 1.10 C ATOM 973 NE2 HIS A 82 4.630 15.664 -4.558 1.00 1.00 N ATOM 0 H HIS A 82 7.832 10.389 -4.452 1.00 0.32 H new ATOM 0 HA HIS A 82 7.941 12.942 -5.849 1.00 0.37 H new ATOM 0 HB2 HIS A 82 5.816 11.652 -5.267 1.00 0.54 H new ATOM 0 HB3 HIS A 82 6.126 12.035 -3.585 1.00 0.54 H new ATOM 0 HD2 HIS A 82 5.419 14.606 -2.807 1.00 1.16 H new ATOM 0 HE1 HIS A 82 4.181 15.971 -6.628 1.00 1.10 H new ATOM 0 HE2 HIS A 82 4.257 16.518 -4.142 1.00 1.00 H new ATOM 981 N GLU A 83 8.638 12.605 -2.639 1.00 0.36 N ATOM 982 CA GLU A 83 9.283 13.235 -1.492 1.00 0.48 C ATOM 983 C GLU A 83 10.759 12.861 -1.411 1.00 0.45 C ATOM 984 O GLU A 83 11.521 13.481 -0.674 1.00 0.86 O ATOM 985 CB GLU A 83 8.568 12.825 -0.202 1.00 0.65 C ATOM 986 CG GLU A 83 7.098 12.487 -0.406 1.00 0.70 C ATOM 987 CD GLU A 83 6.212 12.990 0.718 1.00 0.99 C ATOM 988 OE1 GLU A 83 6.621 13.939 1.419 1.00 1.34 O ATOM 989 OE2 GLU A 83 5.108 12.435 0.897 1.00 1.20 O ATOM 0 H GLU A 83 8.320 11.651 -2.467 1.00 0.36 H new ATOM 0 HA GLU A 83 9.216 14.316 -1.617 1.00 0.48 H new ATOM 0 HB2 GLU A 83 9.076 11.961 0.227 1.00 0.65 H new ATOM 0 HB3 GLU A 83 8.650 13.635 0.523 1.00 0.65 H new ATOM 0 HG2 GLU A 83 6.759 12.918 -1.348 1.00 0.70 H new ATOM 0 HG3 GLU A 83 6.988 11.406 -0.492 1.00 0.70 H new ATOM 996 N TYR A 84 11.148 11.835 -2.155 1.00 0.32 N ATOM 997 CA TYR A 84 12.532 11.366 -2.155 1.00 0.35 C ATOM 998 C TYR A 84 13.054 11.171 -3.578 1.00 0.39 C ATOM 999 O TYR A 84 12.296 10.856 -4.496 1.00 0.45 O ATOM 1000 CB TYR A 84 12.648 10.063 -1.357 1.00 0.30 C ATOM 1001 CG TYR A 84 12.598 10.273 0.140 1.00 0.26 C ATOM 1002 CD1 TYR A 84 11.387 10.396 0.803 1.00 0.29 C ATOM 1003 CD2 TYR A 84 13.765 10.361 0.884 1.00 0.36 C ATOM 1004 CE1 TYR A 84 11.341 10.601 2.172 1.00 0.32 C ATOM 1005 CE2 TYR A 84 13.728 10.567 2.252 1.00 0.36 C ATOM 1006 CZ TYR A 84 12.514 10.687 2.889 1.00 0.29 C ATOM 1007 OH TYR A 84 12.469 10.891 4.249 1.00 0.36 O ATOM 0 H TYR A 84 10.526 11.309 -2.768 1.00 0.32 H new ATOM 0 HA TYR A 84 13.147 12.129 -1.678 1.00 0.35 H new ATOM 0 HB2 TYR A 84 11.840 9.392 -1.650 1.00 0.30 H new ATOM 0 HB3 TYR A 84 13.584 9.568 -1.617 1.00 0.30 H new ATOM 0 HD1 TYR A 84 10.465 10.331 0.244 1.00 0.29 H new ATOM 0 HD2 TYR A 84 14.719 10.267 0.387 1.00 0.36 H new ATOM 0 HE1 TYR A 84 10.390 10.693 2.675 1.00 0.32 H new ATOM 0 HE2 TYR A 84 14.646 10.633 2.816 1.00 0.36 H new ATOM 0 HH TYR A 84 13.381 10.927 4.605 1.00 0.36 H new ATOM 1017 N ALA A 85 14.360 11.364 -3.743 1.00 0.44 N ATOM 1018 CA ALA A 85 15.009 11.219 -5.044 1.00 0.51 C ATOM 1019 C ALA A 85 16.128 10.186 -4.987 1.00 0.64 C ATOM 1020 O ALA A 85 16.802 10.053 -3.966 1.00 0.68 O ATOM 1021 CB ALA A 85 15.563 12.558 -5.506 1.00 0.52 C ATOM 0 H ALA A 85 14.994 11.623 -2.987 1.00 0.44 H new ATOM 0 HA ALA A 85 14.261 10.874 -5.758 1.00 0.51 H new ATOM 0 HB1 ALA A 85 16.044 12.437 -6.477 1.00 0.52 H new ATOM 0 HB2 ALA A 85 14.749 13.278 -5.591 1.00 0.52 H new ATOM 0 HB3 ALA A 85 16.293 12.919 -4.782 1.00 0.52 H new ATOM 1027 N LYS A 86 16.332 9.465 -6.087 1.00 0.80 N ATOM 1028 CA LYS A 86 17.384 8.454 -6.152 1.00 1.00 C ATOM 1029 C LYS A 86 18.621 8.993 -6.860 1.00 1.41 C ATOM 1030 O LYS A 86 18.560 9.364 -8.032 1.00 1.94 O ATOM 1031 CB LYS A 86 16.900 7.199 -6.881 1.00 1.31 C ATOM 1032 CG LYS A 86 17.781 5.984 -6.651 1.00 1.31 C ATOM 1033 CD LYS A 86 17.195 4.742 -7.297 1.00 1.52 C ATOM 1034 CE LYS A 86 17.959 4.351 -8.552 1.00 2.11 C ATOM 1035 NZ LYS A 86 17.067 3.755 -9.585 1.00 3.09 N ATOM 0 H LYS A 86 15.785 9.561 -6.942 1.00 0.80 H new ATOM 0 HA LYS A 86 17.642 8.196 -5.125 1.00 1.00 H new ATOM 0 HB2 LYS A 86 15.886 6.969 -6.556 1.00 1.31 H new ATOM 0 HB3 LYS A 86 16.853 7.406 -7.950 1.00 1.31 H new ATOM 0 HG2 LYS A 86 18.775 6.172 -7.057 1.00 1.31 H new ATOM 0 HG3 LYS A 86 17.900 5.817 -5.580 1.00 1.31 H new ATOM 0 HD2 LYS A 86 17.216 3.917 -6.585 1.00 1.52 H new ATOM 0 HD3 LYS A 86 16.149 4.920 -7.548 1.00 1.52 H new ATOM 0 HE2 LYS A 86 18.454 5.230 -8.964 1.00 2.11 H new ATOM 0 HE3 LYS A 86 18.741 3.637 -8.293 1.00 2.11 H new ATOM 0 HZ1 LYS A 86 17.628 3.503 -10.424 1.00 3.09 H new ATOM 0 HZ2 LYS A 86 16.614 2.901 -9.202 1.00 3.09 H new ATOM 0 HZ3 LYS A 86 16.336 4.445 -9.852 1.00 3.09 H new ATOM 1049 N GLY A 87 19.745 9.022 -6.152 1.00 1.29 N ATOM 1050 CA GLY A 87 20.977 9.507 -6.750 1.00 1.77 C ATOM 1051 C GLY A 87 21.598 8.480 -7.679 1.00 2.25 C ATOM 1052 O GLY A 87 20.918 7.560 -8.132 1.00 2.39 O ATOM 0 H GLY A 87 19.826 8.721 -5.181 1.00 1.29 H new ATOM 0 HA2 GLY A 87 20.775 10.423 -7.305 1.00 1.77 H new ATOM 0 HA3 GLY A 87 21.687 9.761 -5.963 1.00 1.77 H new ATOM 1056 N ASP A 88 22.885 8.639 -7.976 1.00 2.65 N ATOM 1057 CA ASP A 88 23.577 7.717 -8.870 1.00 3.15 C ATOM 1058 C ASP A 88 24.271 6.595 -8.101 1.00 2.99 C ATOM 1059 O ASP A 88 25.345 6.137 -8.494 1.00 3.40 O ATOM 1060 CB ASP A 88 24.598 8.469 -9.725 1.00 3.64 C ATOM 1061 CG ASP A 88 25.490 9.377 -8.901 1.00 3.89 C ATOM 1062 OD1 ASP A 88 26.550 8.908 -8.439 1.00 4.11 O ATOM 1063 OD2 ASP A 88 25.124 10.558 -8.715 1.00 4.30 O ATOM 0 H ASP A 88 23.467 9.394 -7.612 1.00 2.65 H new ATOM 0 HA ASP A 88 22.825 7.265 -9.517 1.00 3.15 H new ATOM 0 HB2 ASP A 88 25.215 7.750 -10.264 1.00 3.64 H new ATOM 0 HB3 ASP A 88 24.073 9.063 -10.474 1.00 3.64 H new ATOM 1068 N ASP A 89 23.653 6.145 -7.013 1.00 2.50 N ATOM 1069 CA ASP A 89 24.216 5.066 -6.204 1.00 2.33 C ATOM 1070 C ASP A 89 23.155 4.031 -5.817 1.00 1.98 C ATOM 1071 O ASP A 89 23.406 3.147 -4.999 1.00 1.80 O ATOM 1072 CB ASP A 89 24.842 5.631 -4.944 1.00 2.17 C ATOM 1073 CG ASP A 89 26.124 6.392 -5.218 1.00 2.86 C ATOM 1074 OD1 ASP A 89 27.199 5.757 -5.238 1.00 3.11 O ATOM 1075 OD2 ASP A 89 26.053 7.623 -5.415 1.00 3.51 O ATOM 0 H ASP A 89 22.764 6.509 -6.671 1.00 2.50 H new ATOM 0 HA ASP A 89 24.975 4.569 -6.809 1.00 2.33 H new ATOM 0 HB2 ASP A 89 24.128 6.294 -4.455 1.00 2.17 H new ATOM 0 HB3 ASP A 89 25.049 4.817 -4.250 1.00 2.17 H new ATOM 1080 N ASP A 90 21.970 4.164 -6.398 1.00 2.01 N ATOM 1081 CA ASP A 90 20.854 3.273 -6.119 1.00 1.83 C ATOM 1082 C ASP A 90 20.312 3.534 -4.729 1.00 1.46 C ATOM 1083 O ASP A 90 19.832 2.630 -4.059 1.00 1.56 O ATOM 1084 CB ASP A 90 21.267 1.820 -6.237 1.00 2.05 C ATOM 1085 CG ASP A 90 20.080 0.881 -6.277 1.00 2.47 C ATOM 1086 OD1 ASP A 90 19.498 0.705 -7.369 1.00 2.68 O ATOM 1087 OD2 ASP A 90 19.731 0.320 -5.216 1.00 2.98 O ATOM 0 H ASP A 90 21.756 4.894 -7.077 1.00 2.01 H new ATOM 0 HA ASP A 90 20.077 3.472 -6.857 1.00 1.83 H new ATOM 0 HB2 ASP A 90 21.862 1.687 -7.141 1.00 2.05 H new ATOM 0 HB3 ASP A 90 21.906 1.558 -5.393 1.00 2.05 H new ATOM 1092 N LYS A 91 20.397 4.782 -4.305 1.00 1.26 N ATOM 1093 CA LYS A 91 19.910 5.176 -2.997 1.00 0.94 C ATOM 1094 C LYS A 91 19.041 6.410 -3.137 1.00 0.97 C ATOM 1095 O LYS A 91 19.112 7.105 -4.147 1.00 1.41 O ATOM 1096 CB LYS A 91 21.078 5.447 -2.057 1.00 1.05 C ATOM 1097 CG LYS A 91 21.883 4.205 -1.722 1.00 0.97 C ATOM 1098 CD LYS A 91 23.078 4.536 -0.843 1.00 1.26 C ATOM 1099 CE LYS A 91 24.126 5.324 -1.611 1.00 1.48 C ATOM 1100 NZ LYS A 91 25.510 4.899 -1.264 1.00 2.02 N ATOM 0 H LYS A 91 20.801 5.543 -4.851 1.00 1.26 H new ATOM 0 HA LYS A 91 19.316 4.367 -2.573 1.00 0.94 H new ATOM 0 HB2 LYS A 91 21.737 6.186 -2.512 1.00 1.05 H new ATOM 0 HB3 LYS A 91 20.698 5.884 -1.134 1.00 1.05 H new ATOM 0 HG2 LYS A 91 21.245 3.483 -1.213 1.00 0.97 H new ATOM 0 HG3 LYS A 91 22.227 3.734 -2.643 1.00 0.97 H new ATOM 0 HD2 LYS A 91 22.748 5.112 0.022 1.00 1.26 H new ATOM 0 HD3 LYS A 91 23.519 3.615 -0.463 1.00 1.26 H new ATOM 0 HE2 LYS A 91 23.965 5.194 -2.681 1.00 1.48 H new ATOM 0 HE3 LYS A 91 24.009 6.386 -1.398 1.00 1.48 H new ATOM 0 HZ1 LYS A 91 26.193 5.462 -1.810 1.00 2.02 H new ATOM 0 HZ2 LYS A 91 25.674 5.047 -0.248 1.00 2.02 H new ATOM 0 HZ3 LYS A 91 25.631 3.891 -1.491 1.00 2.02 H new ATOM 1114 N TRP A 92 18.204 6.672 -2.144 1.00 0.52 N ATOM 1115 CA TRP A 92 17.316 7.820 -2.215 1.00 0.45 C ATOM 1116 C TRP A 92 17.584 8.842 -1.115 1.00 0.43 C ATOM 1117 O TRP A 92 18.168 8.528 -0.080 1.00 0.52 O ATOM 1118 CB TRP A 92 15.860 7.358 -2.155 1.00 0.42 C ATOM 1119 CG TRP A 92 15.517 6.366 -3.223 1.00 0.49 C ATOM 1120 CD1 TRP A 92 15.859 5.047 -3.253 1.00 0.60 C ATOM 1121 CD2 TRP A 92 14.773 6.615 -4.420 1.00 0.53 C ATOM 1122 NE1 TRP A 92 15.377 4.458 -4.397 1.00 0.72 N ATOM 1123 CE2 TRP A 92 14.703 5.399 -5.128 1.00 0.68 C ATOM 1124 CE3 TRP A 92 14.157 7.746 -4.960 1.00 0.52 C ATOM 1125 CZ2 TRP A 92 14.044 5.287 -6.350 1.00 0.79 C ATOM 1126 CZ3 TRP A 92 13.503 7.632 -6.171 1.00 0.62 C ATOM 1127 CH2 TRP A 92 13.449 6.409 -6.855 1.00 0.75 C ATOM 0 H TRP A 92 18.122 6.115 -1.293 1.00 0.52 H new ATOM 0 HA TRP A 92 17.511 8.316 -3.166 1.00 0.45 H new ATOM 0 HB2 TRP A 92 15.665 6.914 -1.179 1.00 0.42 H new ATOM 0 HB3 TRP A 92 15.205 8.225 -2.248 1.00 0.42 H new ATOM 0 HD1 TRP A 92 16.427 4.538 -2.488 1.00 0.60 H new ATOM 0 HE1 TRP A 92 15.501 3.480 -4.659 1.00 0.72 H new ATOM 0 HE3 TRP A 92 14.191 8.692 -4.440 1.00 0.52 H new ATOM 0 HZ2 TRP A 92 14.005 4.347 -6.880 1.00 0.79 H new ATOM 0 HZ3 TRP A 92 13.024 8.500 -6.599 1.00 0.62 H new ATOM 0 HH2 TRP A 92 12.927 6.353 -7.799 1.00 0.75 H new ATOM 1138 N HIS A 93 17.128 10.066 -1.362 1.00 0.40 N ATOM 1139 CA HIS A 93 17.264 11.175 -0.424 1.00 0.48 C ATOM 1140 C HIS A 93 16.034 12.067 -0.551 1.00 0.48 C ATOM 1141 O HIS A 93 15.572 12.326 -1.662 1.00 0.46 O ATOM 1142 CB HIS A 93 18.545 11.969 -0.696 1.00 0.62 C ATOM 1143 CG HIS A 93 18.678 12.439 -2.110 1.00 0.75 C ATOM 1144 ND1 HIS A 93 18.686 13.772 -2.462 1.00 1.11 N ATOM 1145 CD2 HIS A 93 18.816 11.747 -3.265 1.00 0.83 C ATOM 1146 CE1 HIS A 93 18.826 13.881 -3.771 1.00 1.15 C ATOM 1147 NE2 HIS A 93 18.908 12.667 -4.280 1.00 0.95 N ATOM 0 H HIS A 93 16.649 10.318 -2.227 1.00 0.40 H new ATOM 0 HA HIS A 93 17.335 10.789 0.593 1.00 0.48 H new ATOM 0 HB2 HIS A 93 18.573 12.833 -0.032 1.00 0.62 H new ATOM 0 HB3 HIS A 93 19.406 11.348 -0.447 1.00 0.62 H new ATOM 0 HD2 HIS A 93 18.848 10.672 -3.369 1.00 0.83 H new ATOM 0 HE1 HIS A 93 18.866 14.805 -4.328 1.00 1.15 H new ATOM 0 HE2 HIS A 93 19.022 12.447 -5.269 1.00 0.95 H new ATOM 1155 N LYS A 94 15.471 12.498 0.572 1.00 0.49 N ATOM 1156 CA LYS A 94 14.257 13.309 0.526 1.00 0.48 C ATOM 1157 C LYS A 94 14.408 14.549 -0.333 1.00 0.49 C ATOM 1158 O LYS A 94 15.266 15.400 -0.100 1.00 0.51 O ATOM 1159 CB LYS A 94 13.760 13.712 1.909 1.00 0.58 C ATOM 1160 CG LYS A 94 12.269 14.012 1.899 1.00 0.57 C ATOM 1161 CD LYS A 94 11.788 14.610 3.208 1.00 0.75 C ATOM 1162 CE LYS A 94 10.294 14.891 3.161 1.00 0.86 C ATOM 1163 NZ LYS A 94 9.610 14.496 4.420 1.00 0.93 N ATOM 0 H LYS A 94 15.826 12.305 1.509 1.00 0.49 H new ATOM 0 HA LYS A 94 13.512 12.659 0.067 1.00 0.48 H new ATOM 0 HB2 LYS A 94 13.966 12.911 2.619 1.00 0.58 H new ATOM 0 HB3 LYS A 94 14.307 14.590 2.252 1.00 0.58 H new ATOM 0 HG2 LYS A 94 12.046 14.701 1.085 1.00 0.57 H new ATOM 0 HG3 LYS A 94 11.718 13.093 1.699 1.00 0.57 H new ATOM 0 HD2 LYS A 94 12.008 13.925 4.027 1.00 0.75 H new ATOM 0 HD3 LYS A 94 12.329 15.534 3.411 1.00 0.75 H new ATOM 0 HE2 LYS A 94 10.131 15.953 2.979 1.00 0.86 H new ATOM 0 HE3 LYS A 94 9.851 14.352 2.324 1.00 0.86 H new ATOM 0 HZ1 LYS A 94 8.630 14.217 4.210 1.00 0.93 H new ATOM 0 HZ2 LYS A 94 10.113 13.695 4.852 1.00 0.93 H new ATOM 0 HZ3 LYS A 94 9.607 15.299 5.080 1.00 0.93 H new ATOM 1177 N LYS A 95 13.526 14.640 -1.317 1.00 0.52 N ATOM 1178 CA LYS A 95 13.482 15.756 -2.228 1.00 0.58 C ATOM 1179 C LYS A 95 12.700 16.911 -1.602 1.00 0.68 C ATOM 1180 O LYS A 95 13.283 17.854 -1.067 1.00 0.93 O ATOM 1181 CB LYS A 95 12.833 15.321 -3.532 1.00 0.56 C ATOM 1182 CG LYS A 95 13.831 14.812 -4.555 1.00 0.56 C ATOM 1183 CD LYS A 95 14.355 15.940 -5.425 1.00 0.65 C ATOM 1184 CE LYS A 95 13.619 16.001 -6.755 1.00 0.96 C ATOM 1185 NZ LYS A 95 14.145 17.082 -7.634 1.00 1.87 N ATOM 0 H LYS A 95 12.817 13.930 -1.501 1.00 0.52 H new ATOM 0 HA LYS A 95 14.497 16.097 -2.433 1.00 0.58 H new ATOM 0 HB2 LYS A 95 12.104 14.538 -3.324 1.00 0.56 H new ATOM 0 HB3 LYS A 95 12.285 16.162 -3.956 1.00 0.56 H new ATOM 0 HG2 LYS A 95 14.663 14.328 -4.044 1.00 0.56 H new ATOM 0 HG3 LYS A 95 13.358 14.056 -5.182 1.00 0.56 H new ATOM 0 HD2 LYS A 95 14.242 16.889 -4.901 1.00 0.65 H new ATOM 0 HD3 LYS A 95 15.421 15.799 -5.603 1.00 0.65 H new ATOM 0 HE2 LYS A 95 13.711 15.042 -7.265 1.00 0.96 H new ATOM 0 HE3 LYS A 95 12.557 16.165 -6.574 1.00 0.96 H new ATOM 0 HZ1 LYS A 95 13.616 17.089 -8.530 1.00 1.87 H new ATOM 0 HZ2 LYS A 95 14.034 18.001 -7.159 1.00 1.87 H new ATOM 0 HZ3 LYS A 95 15.153 16.912 -7.828 1.00 1.87 H new ATOM 1199 N SER A 96 11.374 16.824 -1.678 1.00 0.74 N ATOM 1200 CA SER A 96 10.502 17.855 -1.122 1.00 0.87 C ATOM 1201 C SER A 96 10.022 17.470 0.273 1.00 0.86 C ATOM 1202 O SER A 96 10.047 16.263 0.594 1.00 1.19 O ATOM 1203 CB SER A 96 9.301 18.088 -2.043 1.00 1.27 C ATOM 1204 OG SER A 96 9.706 18.648 -3.278 1.00 1.84 O ATOM 1205 OXT SER A 96 9.621 18.377 1.033 1.00 1.65 O ATOM 0 H SER A 96 10.880 16.049 -2.120 1.00 0.74 H new ATOM 0 HA SER A 96 11.077 18.778 -1.045 1.00 0.87 H new ATOM 0 HB2 SER A 96 8.786 17.144 -2.220 1.00 1.27 H new ATOM 0 HB3 SER A 96 8.588 18.753 -1.555 1.00 1.27 H new ATOM 0 HG SER A 96 8.921 18.785 -3.848 1.00 1.84 H new TER 1211 SER A 96