USER MOD reduce.3.24.130724 H: found=0, std=0, add=590, rem=0, adj=20 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 180:sc= 0.338 USER MOD Set 1.2: A 67 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 71 THR OG1 : rot 150:sc= 0.683 USER MOD Set 2.1: A 23 TYR OH : rot -169:sc= -2.15 USER MOD Set 2.2: A 45 TYR OH : rot 36:sc= 0.885 USER MOD Set 2.3: A 73 HIS : no HE2:sc= -3.02! C(o=-4.3!,f=-6.4!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.286 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0.00558 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 168:sc= 1.18 (180deg=1.04) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 39 SER OG : rot 180:sc= -0.111 USER MOD Single : A 40 HIS : no HD1:sc= -2.59 K(o=-2.6,f=-6.5!) USER MOD Single : A 42 GLN : amide:sc= -0.109 K(o=-0.11,f=-2.5!) USER MOD Single : A 46 LYS NZ :NH3+ 136:sc= 0.185 (180deg=-1.33) USER MOD Single : A 50 ASN : amide:sc= -0.609 K(o=-0.61,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+ 143:sc= -0.483 (180deg=-2.22!) USER MOD Single : A 59 LYS NZ :NH3+ -160:sc= -0.0912 (180deg=-0.729) USER MOD Single : A 74 LYS NZ :NH3+ 160:sc= -0.0129 (180deg=-0.128) 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=-0.0023) USER MOD Single : A 84 TYR OH : rot 180:sc= -1.06 USER MOD Single : A 86 LYS NZ :NH3+ 154:sc= 1.73 (180deg=1.13) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HIS : no HD1:sc= -1.79 K(o=-1.8,f=-0.56) USER MOD Single : A 94 LYS NZ :NH3+ -148:sc= 0.00399 (180deg=0) 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 1.427 -5.937 4.415 1.00 0.68 N ATOM 2 CA PRO A 22 2.786 -6.463 4.528 1.00 0.81 C ATOM 3 C PRO A 22 3.675 -5.588 5.406 1.00 0.62 C ATOM 4 O PRO A 22 4.721 -6.028 5.884 1.00 0.76 O ATOM 5 CB PRO A 22 3.306 -6.458 3.083 1.00 0.95 C ATOM 6 CG PRO A 22 2.147 -6.064 2.235 1.00 0.89 C ATOM 7 CD PRO A 22 1.217 -5.297 3.121 1.00 0.64 C ATOM 0 HA PRO A 22 2.795 -7.448 4.994 1.00 0.81 H new ATOM 0 HB2 PRO A 22 4.132 -5.756 2.967 1.00 0.95 H new ATOM 0 HB3 PRO A 22 3.682 -7.441 2.799 1.00 0.95 H new ATOM 0 HG2 PRO A 22 2.472 -5.454 1.392 1.00 0.89 H new ATOM 0 HG3 PRO A 22 1.652 -6.943 1.821 1.00 0.89 H new ATOM 0 HD2 PRO A 22 1.462 -4.235 3.147 1.00 0.64 H new ATOM 0 HD3 PRO A 22 0.181 -5.377 2.791 1.00 0.64 H new ATOM 15 N TYR A 23 3.250 -4.345 5.616 1.00 0.49 N ATOM 16 CA TYR A 23 4.002 -3.406 6.439 1.00 0.51 C ATOM 17 C TYR A 23 3.194 -3.009 7.667 1.00 0.77 C ATOM 18 O TYR A 23 1.976 -2.844 7.589 1.00 1.47 O ATOM 19 CB TYR A 23 4.369 -2.172 5.619 1.00 0.50 C ATOM 20 CG TYR A 23 5.089 -2.515 4.340 1.00 0.32 C ATOM 21 CD1 TYR A 23 6.016 -3.547 4.303 1.00 0.40 C ATOM 22 CD2 TYR A 23 4.836 -1.817 3.168 1.00 0.42 C ATOM 23 CE1 TYR A 23 6.671 -3.874 3.136 1.00 0.38 C ATOM 24 CE2 TYR A 23 5.487 -2.137 1.995 1.00 0.49 C ATOM 25 CZ TYR A 23 6.404 -3.168 1.983 1.00 0.32 C ATOM 26 OH TYR A 23 7.054 -3.492 0.814 1.00 0.58 O ATOM 0 H TYR A 23 2.387 -3.965 5.226 1.00 0.49 H new ATOM 0 HA TYR A 23 4.919 -3.890 6.775 1.00 0.51 H new ATOM 0 HB2 TYR A 23 3.462 -1.616 5.382 1.00 0.50 H new ATOM 0 HB3 TYR A 23 4.998 -1.516 6.220 1.00 0.50 H new ATOM 0 HD1 TYR A 23 6.228 -4.103 5.204 1.00 0.40 H new ATOM 0 HD2 TYR A 23 4.118 -1.010 3.174 1.00 0.42 H new ATOM 0 HE1 TYR A 23 7.390 -4.680 3.125 1.00 0.38 H new ATOM 0 HE2 TYR A 23 5.280 -1.584 1.091 1.00 0.49 H new ATOM 0 HH TYR A 23 6.887 -2.797 0.144 1.00 0.58 H new ATOM 36 N LYS A 24 3.864 -2.872 8.804 1.00 0.58 N ATOM 37 CA LYS A 24 3.180 -2.514 10.040 1.00 0.74 C ATOM 38 C LYS A 24 3.704 -1.214 10.638 1.00 0.46 C ATOM 39 O LYS A 24 2.924 -0.390 11.115 1.00 0.48 O ATOM 40 CB LYS A 24 3.312 -3.647 11.058 1.00 1.13 C ATOM 41 CG LYS A 24 1.981 -4.140 11.609 1.00 1.69 C ATOM 42 CD LYS A 24 0.967 -4.402 10.504 1.00 2.10 C ATOM 43 CE LYS A 24 -0.046 -3.271 10.393 1.00 2.94 C ATOM 44 NZ LYS A 24 -1.449 -3.770 10.422 1.00 3.49 N ATOM 0 H LYS A 24 4.871 -3.002 8.896 1.00 0.58 H new ATOM 0 HA LYS A 24 2.130 -2.358 9.795 1.00 0.74 H new ATOM 0 HB2 LYS A 24 3.833 -4.483 10.591 1.00 1.13 H new ATOM 0 HB3 LYS A 24 3.933 -3.307 11.886 1.00 1.13 H new ATOM 0 HG2 LYS A 24 2.141 -5.056 12.178 1.00 1.69 H new ATOM 0 HG3 LYS A 24 1.579 -3.400 12.302 1.00 1.69 H new ATOM 0 HD2 LYS A 24 1.487 -4.520 9.553 1.00 2.10 H new ATOM 0 HD3 LYS A 24 0.447 -5.339 10.702 1.00 2.10 H new ATOM 0 HE2 LYS A 24 0.105 -2.568 11.212 1.00 2.94 H new ATOM 0 HE3 LYS A 24 0.124 -2.722 9.467 1.00 2.94 H new ATOM 0 HZ1 LYS A 24 -2.105 -2.967 10.344 1.00 3.49 H new ATOM 0 HZ2 LYS A 24 -1.602 -4.421 9.626 1.00 3.49 H new ATOM 0 HZ3 LYS A 24 -1.621 -4.271 11.317 1.00 3.49 H new ATOM 58 N THR A 25 5.019 -1.022 10.616 1.00 0.51 N ATOM 59 CA THR A 25 5.612 0.192 11.162 1.00 0.54 C ATOM 60 C THR A 25 6.488 0.891 10.124 1.00 0.71 C ATOM 61 O THR A 25 6.248 2.044 9.771 1.00 1.50 O ATOM 62 CB THR A 25 6.431 -0.134 12.410 1.00 0.71 C ATOM 63 OG1 THR A 25 7.571 -0.906 12.076 1.00 0.98 O ATOM 64 CG2 THR A 25 5.648 -0.899 13.456 1.00 0.57 C ATOM 0 H THR A 25 5.689 -1.686 10.229 1.00 0.51 H new ATOM 0 HA THR A 25 4.803 0.870 11.435 1.00 0.54 H new ATOM 0 HB THR A 25 6.718 0.831 12.827 1.00 0.71 H new ATOM 0 HG1 THR A 25 8.083 -1.102 12.888 1.00 0.98 H new ATOM 0 HG21 THR A 25 6.288 -1.098 14.316 1.00 0.57 H new ATOM 0 HG22 THR A 25 4.789 -0.307 13.772 1.00 0.57 H new ATOM 0 HG23 THR A 25 5.303 -1.843 13.034 1.00 0.57 H new ATOM 72 N LYS A 26 7.504 0.179 9.644 1.00 0.34 N ATOM 73 CA LYS A 26 8.431 0.711 8.646 1.00 0.34 C ATOM 74 C LYS A 26 9.531 -0.307 8.356 1.00 0.39 C ATOM 75 O LYS A 26 9.832 -0.600 7.201 1.00 0.42 O ATOM 76 CB LYS A 26 9.056 2.024 9.131 1.00 0.42 C ATOM 77 CG LYS A 26 8.534 3.258 8.412 1.00 0.66 C ATOM 78 CD LYS A 26 9.161 4.524 8.971 1.00 0.83 C ATOM 79 CE LYS A 26 8.414 5.025 10.196 1.00 0.99 C ATOM 80 NZ LYS A 26 9.309 5.766 11.128 1.00 1.34 N ATOM 0 H LYS A 26 7.708 -0.778 9.933 1.00 0.34 H new ATOM 0 HA LYS A 26 7.872 0.908 7.731 1.00 0.34 H new ATOM 0 HB2 LYS A 26 8.868 2.131 10.199 1.00 0.42 H new ATOM 0 HB3 LYS A 26 10.137 1.970 9.001 1.00 0.42 H new ATOM 0 HG2 LYS A 26 8.751 3.181 7.347 1.00 0.66 H new ATOM 0 HG3 LYS A 26 7.450 3.310 8.513 1.00 0.66 H new ATOM 0 HD2 LYS A 26 10.201 4.331 9.233 1.00 0.83 H new ATOM 0 HD3 LYS A 26 9.164 5.298 8.204 1.00 0.83 H new ATOM 0 HE2 LYS A 26 7.598 5.676 9.882 1.00 0.99 H new ATOM 0 HE3 LYS A 26 7.965 4.180 10.718 1.00 0.99 H new ATOM 0 HZ1 LYS A 26 8.761 6.091 11.950 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 10.074 5.138 11.448 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 9.717 6.587 10.638 1.00 1.34 H new ATOM 94 N SER A 27 10.126 -0.845 9.416 1.00 0.45 N ATOM 95 CA SER A 27 11.191 -1.835 9.277 1.00 0.54 C ATOM 96 C SER A 27 10.718 -3.027 8.447 1.00 0.50 C ATOM 97 O SER A 27 11.519 -3.704 7.803 1.00 0.52 O ATOM 98 CB SER A 27 11.657 -2.307 10.652 1.00 0.66 C ATOM 99 OG SER A 27 11.844 -1.212 11.534 1.00 1.66 O ATOM 0 H SER A 27 9.890 -0.613 10.381 1.00 0.45 H new ATOM 0 HA SER A 27 12.028 -1.365 8.761 1.00 0.54 H new ATOM 0 HB2 SER A 27 10.922 -2.994 11.072 1.00 0.66 H new ATOM 0 HB3 SER A 27 12.591 -2.861 10.552 1.00 0.66 H new ATOM 0 HG SER A 27 12.141 -1.543 12.408 1.00 1.66 H new ATOM 105 N ASP A 28 9.411 -3.273 8.466 1.00 0.49 N ATOM 106 CA ASP A 28 8.830 -4.379 7.713 1.00 0.49 C ATOM 107 C ASP A 28 9.038 -4.197 6.212 1.00 0.48 C ATOM 108 O ASP A 28 8.894 -5.143 5.439 1.00 0.66 O ATOM 109 CB ASP A 28 7.336 -4.503 8.019 1.00 0.50 C ATOM 110 CG ASP A 28 7.063 -5.373 9.230 1.00 1.20 C ATOM 111 OD1 ASP A 28 7.508 -5.006 10.338 1.00 1.58 O ATOM 112 OD2 ASP A 28 6.406 -6.421 9.071 1.00 1.87 O ATOM 0 H ASP A 28 8.735 -2.721 8.994 1.00 0.49 H new ATOM 0 HA ASP A 28 9.337 -5.294 8.020 1.00 0.49 H new ATOM 0 HB2 ASP A 28 6.919 -3.510 8.187 1.00 0.50 H new ATOM 0 HB3 ASP A 28 6.824 -4.921 7.152 1.00 0.50 H new ATOM 117 N LEU A 29 9.371 -2.974 5.803 1.00 0.42 N ATOM 118 CA LEU A 29 9.592 -2.676 4.394 1.00 0.42 C ATOM 119 C LEU A 29 10.644 -3.603 3.788 1.00 0.51 C ATOM 120 O LEU A 29 11.383 -4.273 4.508 1.00 0.59 O ATOM 121 CB LEU A 29 10.018 -1.220 4.222 1.00 0.40 C ATOM 122 CG LEU A 29 8.923 -0.191 4.507 1.00 0.30 C ATOM 123 CD1 LEU A 29 9.458 1.217 4.323 1.00 0.24 C ATOM 124 CD2 LEU A 29 7.717 -0.430 3.614 1.00 0.34 C ATOM 0 H LEU A 29 9.493 -2.177 6.428 1.00 0.42 H new ATOM 0 HA LEU A 29 8.652 -2.840 3.867 1.00 0.42 H new ATOM 0 HB2 LEU A 29 10.862 -1.023 4.883 1.00 0.40 H new ATOM 0 HB3 LEU A 29 10.373 -1.078 3.201 1.00 0.40 H new ATOM 0 HG LEU A 29 8.605 -0.304 5.543 1.00 0.30 H new ATOM 0 HD11 LEU A 29 8.666 1.937 4.530 1.00 0.24 H new ATOM 0 HD12 LEU A 29 10.288 1.383 5.010 1.00 0.24 H new ATOM 0 HD13 LEU A 29 9.805 1.343 3.297 1.00 0.24 H new ATOM 0 HD21 LEU A 29 6.950 0.313 3.833 1.00 0.34 H new ATOM 0 HD22 LEU A 29 8.016 -0.346 2.569 1.00 0.34 H new ATOM 0 HD23 LEU A 29 7.319 -1.428 3.799 1.00 0.34 H new ATOM 136 N PRO A 30 10.712 -3.658 2.449 1.00 0.50 N ATOM 137 CA PRO A 30 11.665 -4.510 1.733 1.00 0.55 C ATOM 138 C PRO A 30 13.107 -4.073 1.933 1.00 0.57 C ATOM 139 O PRO A 30 13.423 -2.886 1.892 1.00 0.98 O ATOM 140 CB PRO A 30 11.256 -4.349 0.259 1.00 0.53 C ATOM 141 CG PRO A 30 9.891 -3.773 0.296 1.00 0.58 C ATOM 142 CD PRO A 30 9.860 -2.910 1.517 1.00 0.48 C ATOM 0 HA PRO A 30 11.631 -5.539 2.090 1.00 0.55 H new ATOM 0 HB2 PRO A 30 11.946 -3.693 -0.272 1.00 0.53 H new ATOM 0 HB3 PRO A 30 11.265 -5.308 -0.259 1.00 0.53 H new ATOM 0 HG2 PRO A 30 9.685 -3.191 -0.602 1.00 0.58 H new ATOM 0 HG3 PRO A 30 9.135 -4.556 0.349 1.00 0.58 H new ATOM 0 HD2 PRO A 30 10.251 -1.912 1.320 1.00 0.48 H new ATOM 0 HD3 PRO A 30 8.848 -2.785 1.902 1.00 0.48 H new ATOM 150 N GLU A 31 13.980 -5.046 2.153 1.00 0.57 N ATOM 151 CA GLU A 31 15.392 -4.766 2.361 1.00 0.53 C ATOM 152 C GLU A 31 15.936 -3.877 1.245 1.00 0.32 C ATOM 153 O GLU A 31 16.620 -2.893 1.511 1.00 0.55 O ATOM 154 CB GLU A 31 16.184 -6.071 2.453 1.00 0.67 C ATOM 155 CG GLU A 31 15.959 -7.013 1.281 1.00 1.21 C ATOM 156 CD GLU A 31 15.412 -8.360 1.713 1.00 2.01 C ATOM 157 OE1 GLU A 31 14.742 -8.418 2.767 1.00 2.85 O ATOM 158 OE2 GLU A 31 15.654 -9.355 1.000 1.00 2.34 O ATOM 0 H GLU A 31 13.735 -6.035 2.192 1.00 0.57 H new ATOM 0 HA GLU A 31 15.504 -4.229 3.303 1.00 0.53 H new ATOM 0 HB2 GLU A 31 17.246 -5.836 2.518 1.00 0.67 H new ATOM 0 HB3 GLU A 31 15.914 -6.584 3.376 1.00 0.67 H new ATOM 0 HG2 GLU A 31 15.266 -6.552 0.577 1.00 1.21 H new ATOM 0 HG3 GLU A 31 16.900 -7.160 0.752 1.00 1.21 H new ATOM 165 N SER A 32 15.604 -4.208 -0.001 1.00 0.22 N ATOM 166 CA SER A 32 16.046 -3.415 -1.144 1.00 0.47 C ATOM 167 C SER A 32 15.459 -2.007 -1.083 1.00 0.72 C ATOM 168 O SER A 32 15.902 -1.106 -1.798 1.00 1.38 O ATOM 169 CB SER A 32 15.634 -4.082 -2.452 1.00 0.58 C ATOM 170 OG SER A 32 14.276 -4.487 -2.415 1.00 1.23 O ATOM 0 H SER A 32 15.032 -5.017 -0.244 1.00 0.22 H new ATOM 0 HA SER A 32 17.133 -3.349 -1.105 1.00 0.47 H new ATOM 0 HB2 SER A 32 15.788 -3.390 -3.280 1.00 0.58 H new ATOM 0 HB3 SER A 32 16.270 -4.948 -2.638 1.00 0.58 H new ATOM 0 HG SER A 32 14.037 -4.910 -3.266 1.00 1.23 H new ATOM 176 N VAL A 33 14.472 -1.825 -0.216 1.00 0.25 N ATOM 177 CA VAL A 33 13.832 -0.534 -0.043 1.00 0.32 C ATOM 178 C VAL A 33 14.487 0.219 1.111 1.00 0.34 C ATOM 179 O VAL A 33 14.922 1.360 0.962 1.00 0.45 O ATOM 180 CB VAL A 33 12.319 -0.695 0.232 1.00 0.36 C ATOM 181 CG1 VAL A 33 11.682 0.649 0.551 1.00 0.38 C ATOM 182 CG2 VAL A 33 11.633 -1.345 -0.960 1.00 0.48 C ATOM 0 H VAL A 33 14.097 -2.562 0.381 1.00 0.25 H new ATOM 0 HA VAL A 33 13.955 0.032 -0.966 1.00 0.32 H new ATOM 0 HB VAL A 33 12.193 -1.342 1.100 1.00 0.36 H new ATOM 0 HG11 VAL A 33 10.618 0.511 0.741 1.00 0.38 H new ATOM 0 HG12 VAL A 33 12.156 1.076 1.435 1.00 0.38 H new ATOM 0 HG13 VAL A 33 11.815 1.325 -0.294 1.00 0.38 H new ATOM 0 HG21 VAL A 33 10.568 -1.452 -0.753 1.00 0.48 H new ATOM 0 HG22 VAL A 33 11.770 -0.721 -1.843 1.00 0.48 H new ATOM 0 HG23 VAL A 33 12.069 -2.328 -1.139 1.00 0.48 H new ATOM 192 N LYS A 34 14.549 -0.438 2.263 1.00 0.34 N ATOM 193 CA LYS A 34 15.147 0.146 3.456 1.00 0.41 C ATOM 194 C LYS A 34 16.651 0.381 3.264 1.00 0.40 C ATOM 195 O LYS A 34 17.236 1.265 3.891 1.00 0.42 O ATOM 196 CB LYS A 34 14.934 -0.788 4.646 1.00 0.42 C ATOM 197 CG LYS A 34 13.469 -1.052 4.961 1.00 0.44 C ATOM 198 CD LYS A 34 13.316 -2.020 6.124 1.00 0.59 C ATOM 199 CE LYS A 34 13.998 -3.353 5.844 1.00 0.66 C ATOM 200 NZ LYS A 34 14.142 -4.173 7.075 1.00 1.25 N ATOM 0 H LYS A 34 14.189 -1.383 2.396 1.00 0.34 H new ATOM 0 HA LYS A 34 14.666 1.107 3.641 1.00 0.41 H new ATOM 0 HB2 LYS A 34 15.430 -1.737 4.445 1.00 0.42 H new ATOM 0 HB3 LYS A 34 15.414 -0.358 5.525 1.00 0.42 H new ATOM 0 HG2 LYS A 34 12.972 -0.112 5.201 1.00 0.44 H new ATOM 0 HG3 LYS A 34 12.974 -1.459 4.080 1.00 0.44 H new ATOM 0 HD2 LYS A 34 13.741 -1.576 7.024 1.00 0.59 H new ATOM 0 HD3 LYS A 34 12.257 -2.188 6.320 1.00 0.59 H new ATOM 0 HE2 LYS A 34 13.421 -3.908 5.104 1.00 0.66 H new ATOM 0 HE3 LYS A 34 14.982 -3.173 5.411 1.00 0.66 H new ATOM 0 HZ1 LYS A 34 14.419 -5.141 6.817 1.00 1.25 H new ATOM 0 HZ2 LYS A 34 14.872 -3.755 7.687 1.00 1.25 H new ATOM 0 HZ3 LYS A 34 13.236 -4.197 7.584 1.00 1.25 H new ATOM 214 N HIS A 35 17.275 -0.430 2.401 1.00 0.40 N ATOM 215 CA HIS A 35 18.716 -0.325 2.133 1.00 0.41 C ATOM 216 C HIS A 35 19.021 0.771 1.114 1.00 0.40 C ATOM 217 O HIS A 35 20.093 0.789 0.509 1.00 0.41 O ATOM 218 CB HIS A 35 19.264 -1.662 1.627 1.00 0.44 C ATOM 219 CG HIS A 35 20.304 -2.264 2.518 1.00 0.61 C ATOM 220 ND1 HIS A 35 21.499 -1.642 2.810 1.00 1.14 N ATOM 221 CD2 HIS A 35 20.326 -3.444 3.183 1.00 1.10 C ATOM 222 CE1 HIS A 35 22.213 -2.411 3.614 1.00 1.14 C ATOM 223 NE2 HIS A 35 21.522 -3.511 3.856 1.00 1.04 N ATOM 0 H HIS A 35 16.805 -1.167 1.876 1.00 0.40 H new ATOM 0 HA HIS A 35 19.203 -0.063 3.072 1.00 0.41 H new ATOM 0 HB2 HIS A 35 18.438 -2.366 1.521 1.00 0.44 H new ATOM 0 HB3 HIS A 35 19.689 -1.517 0.634 1.00 0.44 H new ATOM 0 HD2 HIS A 35 19.548 -4.193 3.184 1.00 1.10 H new ATOM 0 HE1 HIS A 35 23.193 -2.180 4.006 1.00 1.14 H new ATOM 0 HE2 HIS A 35 21.827 -4.285 4.447 1.00 1.04 H new ATOM 231 N VAL A 36 18.073 1.673 0.926 1.00 0.40 N ATOM 232 CA VAL A 36 18.223 2.766 -0.021 1.00 0.42 C ATOM 233 C VAL A 36 17.435 3.980 0.452 1.00 0.41 C ATOM 234 O VAL A 36 17.858 5.120 0.259 1.00 0.54 O ATOM 235 CB VAL A 36 17.734 2.342 -1.413 1.00 0.45 C ATOM 236 CG1 VAL A 36 18.720 1.375 -2.046 1.00 0.62 C ATOM 237 CG2 VAL A 36 16.353 1.710 -1.318 1.00 0.49 C ATOM 0 H VAL A 36 17.182 1.669 1.422 1.00 0.40 H new ATOM 0 HA VAL A 36 19.280 3.026 -0.083 1.00 0.42 H new ATOM 0 HB VAL A 36 17.665 3.228 -2.044 1.00 0.45 H new ATOM 0 HG11 VAL A 36 18.361 1.083 -3.033 1.00 0.62 H new ATOM 0 HG12 VAL A 36 19.692 1.858 -2.142 1.00 0.62 H new ATOM 0 HG13 VAL A 36 18.816 0.489 -1.418 1.00 0.62 H new ATOM 0 HG21 VAL A 36 16.019 1.414 -2.313 1.00 0.49 H new ATOM 0 HG22 VAL A 36 16.398 0.832 -0.674 1.00 0.49 H new ATOM 0 HG23 VAL A 36 15.651 2.431 -0.899 1.00 0.49 H new ATOM 247 N LEU A 37 16.290 3.729 1.087 1.00 0.29 N ATOM 248 CA LEU A 37 15.464 4.803 1.598 1.00 0.27 C ATOM 249 C LEU A 37 16.046 5.349 2.892 1.00 0.33 C ATOM 250 O LEU A 37 16.414 4.604 3.800 1.00 0.43 O ATOM 251 CB LEU A 37 14.020 4.337 1.795 1.00 0.27 C ATOM 252 CG LEU A 37 13.028 4.812 0.721 1.00 0.24 C ATOM 253 CD1 LEU A 37 13.741 5.170 -0.575 1.00 0.25 C ATOM 254 CD2 LEU A 37 11.960 3.761 0.481 1.00 0.31 C ATOM 0 H LEU A 37 15.922 2.793 1.255 1.00 0.29 H new ATOM 0 HA LEU A 37 15.453 5.608 0.863 1.00 0.27 H new ATOM 0 HB2 LEU A 37 14.007 3.247 1.823 1.00 0.27 H new ATOM 0 HB3 LEU A 37 13.672 4.685 2.768 1.00 0.27 H new ATOM 0 HG LEU A 37 12.544 5.717 1.088 1.00 0.24 H new ATOM 0 HD11 LEU A 37 13.010 5.502 -1.313 1.00 0.25 H new ATOM 0 HD12 LEU A 37 14.457 5.971 -0.387 1.00 0.25 H new ATOM 0 HD13 LEU A 37 14.268 4.294 -0.954 1.00 0.25 H new ATOM 0 HD21 LEU A 37 11.267 4.114 -0.282 1.00 0.31 H new ATOM 0 HD22 LEU A 37 12.429 2.836 0.145 1.00 0.31 H new ATOM 0 HD23 LEU A 37 11.416 3.577 1.408 1.00 0.31 H new ATOM 266 N PRO A 38 16.164 6.672 2.950 1.00 0.33 N ATOM 267 CA PRO A 38 16.740 7.397 4.091 1.00 0.43 C ATOM 268 C PRO A 38 16.076 7.073 5.434 1.00 0.48 C ATOM 269 O PRO A 38 16.576 6.235 6.182 1.00 1.04 O ATOM 270 CB PRO A 38 16.544 8.863 3.684 1.00 0.44 C ATOM 271 CG PRO A 38 16.538 8.812 2.195 1.00 0.40 C ATOM 272 CD PRO A 38 15.772 7.582 1.865 1.00 0.29 C ATOM 0 HA PRO A 38 17.779 7.123 4.272 1.00 0.43 H new ATOM 0 HB2 PRO A 38 15.610 9.267 4.076 1.00 0.44 H new ATOM 0 HB3 PRO A 38 17.348 9.495 4.061 1.00 0.44 H new ATOM 0 HG2 PRO A 38 16.067 9.698 1.770 1.00 0.40 H new ATOM 0 HG3 PRO A 38 17.551 8.767 1.796 1.00 0.40 H new ATOM 0 HD2 PRO A 38 14.697 7.763 1.853 1.00 0.29 H new ATOM 0 HD3 PRO A 38 16.039 7.186 0.885 1.00 0.29 H new ATOM 280 N SER A 39 14.963 7.732 5.752 1.00 0.48 N ATOM 281 CA SER A 39 14.281 7.487 7.021 1.00 0.47 C ATOM 282 C SER A 39 12.773 7.675 6.886 1.00 0.40 C ATOM 283 O SER A 39 12.020 6.702 6.856 1.00 0.47 O ATOM 284 CB SER A 39 14.836 8.410 8.108 1.00 0.55 C ATOM 285 OG SER A 39 16.161 8.811 7.809 1.00 1.37 O ATOM 0 H SER A 39 14.519 8.431 5.157 1.00 0.48 H new ATOM 0 HA SER A 39 14.465 6.451 7.307 1.00 0.47 H new ATOM 0 HB2 SER A 39 14.199 9.290 8.202 1.00 0.55 H new ATOM 0 HB3 SER A 39 14.816 7.897 9.070 1.00 0.55 H new ATOM 0 HG SER A 39 16.492 9.401 8.518 1.00 1.37 H new ATOM 291 N HIS A 40 12.335 8.927 6.794 1.00 0.30 N ATOM 292 CA HIS A 40 10.913 9.226 6.652 1.00 0.27 C ATOM 293 C HIS A 40 10.372 8.662 5.338 1.00 0.21 C ATOM 294 O HIS A 40 9.164 8.624 5.125 1.00 0.23 O ATOM 295 CB HIS A 40 10.674 10.733 6.733 1.00 0.29 C ATOM 296 CG HIS A 40 9.227 11.109 6.739 1.00 0.33 C ATOM 297 ND1 HIS A 40 8.206 10.194 6.891 1.00 1.01 N ATOM 298 CD2 HIS A 40 8.633 12.313 6.613 1.00 0.87 C ATOM 299 CE1 HIS A 40 7.044 10.822 6.855 1.00 0.79 C ATOM 300 NE2 HIS A 40 7.275 12.111 6.687 1.00 0.57 N ATOM 0 H HIS A 40 12.940 9.748 6.815 1.00 0.30 H new ATOM 0 HA HIS A 40 10.377 8.749 7.472 1.00 0.27 H new ATOM 0 HB2 HIS A 40 11.145 11.119 7.637 1.00 0.29 H new ATOM 0 HB3 HIS A 40 11.163 11.216 5.887 1.00 0.29 H new ATOM 0 HD2 HIS A 40 9.132 13.261 6.479 1.00 0.87 H new ATOM 0 HE1 HIS A 40 6.072 10.360 6.947 1.00 0.79 H new ATOM 0 HE2 HIS A 40 6.563 12.838 6.623 1.00 0.57 H new ATOM 308 N ALA A 41 11.272 8.210 4.463 1.00 0.17 N ATOM 309 CA ALA A 41 10.874 7.639 3.181 1.00 0.15 C ATOM 310 C ALA A 41 10.186 6.299 3.382 1.00 0.16 C ATOM 311 O ALA A 41 9.327 5.909 2.596 1.00 0.32 O ATOM 312 CB ALA A 41 12.087 7.458 2.293 1.00 0.22 C ATOM 0 H ALA A 41 12.279 8.229 4.621 1.00 0.17 H new ATOM 0 HA ALA A 41 10.175 8.325 2.703 1.00 0.15 H new ATOM 0 HB1 ALA A 41 11.779 7.031 1.339 1.00 0.22 H new ATOM 0 HB2 ALA A 41 12.560 8.425 2.122 1.00 0.22 H new ATOM 0 HB3 ALA A 41 12.796 6.787 2.778 1.00 0.22 H new ATOM 318 N GLN A 42 10.564 5.605 4.445 1.00 0.10 N ATOM 319 CA GLN A 42 9.976 4.314 4.763 1.00 0.10 C ATOM 320 C GLN A 42 8.561 4.514 5.280 1.00 0.13 C ATOM 321 O GLN A 42 7.645 3.776 4.917 1.00 0.16 O ATOM 322 CB GLN A 42 10.852 3.590 5.782 1.00 0.13 C ATOM 323 CG GLN A 42 12.298 3.500 5.328 1.00 0.14 C ATOM 324 CD GLN A 42 13.279 3.943 6.395 1.00 0.16 C ATOM 325 OE1 GLN A 42 12.910 4.138 7.552 1.00 0.19 O ATOM 326 NE2 GLN A 42 14.541 4.099 6.009 1.00 0.23 N ATOM 0 H GLN A 42 11.278 5.916 5.104 1.00 0.10 H new ATOM 0 HA GLN A 42 9.922 3.695 3.867 1.00 0.10 H new ATOM 0 HB2 GLN A 42 10.804 4.113 6.737 1.00 0.13 H new ATOM 0 HB3 GLN A 42 10.461 2.586 5.948 1.00 0.13 H new ATOM 0 HG2 GLN A 42 12.520 2.472 5.041 1.00 0.14 H new ATOM 0 HG3 GLN A 42 12.433 4.116 4.439 1.00 0.14 H new ATOM 0 HE21 GLN A 42 14.803 3.926 5.038 1.00 0.23 H new ATOM 0 HE22 GLN A 42 15.248 4.392 6.683 1.00 0.23 H new ATOM 335 N ASP A 43 8.379 5.553 6.090 1.00 0.16 N ATOM 336 CA ASP A 43 7.059 5.889 6.602 1.00 0.22 C ATOM 337 C ASP A 43 6.192 6.291 5.420 1.00 0.20 C ATOM 338 O ASP A 43 5.026 5.915 5.316 1.00 0.23 O ATOM 339 CB ASP A 43 7.149 7.037 7.611 1.00 0.27 C ATOM 340 CG ASP A 43 5.870 7.207 8.407 1.00 0.32 C ATOM 341 OD1 ASP A 43 5.102 6.227 8.515 1.00 0.61 O ATOM 342 OD2 ASP A 43 5.634 8.321 8.921 1.00 0.59 O ATOM 0 H ASP A 43 9.126 6.173 6.403 1.00 0.16 H new ATOM 0 HA ASP A 43 6.626 5.031 7.117 1.00 0.22 H new ATOM 0 HB2 ASP A 43 7.978 6.852 8.295 1.00 0.27 H new ATOM 0 HB3 ASP A 43 7.372 7.964 7.083 1.00 0.27 H new ATOM 347 N ILE A 44 6.815 7.033 4.512 1.00 0.18 N ATOM 348 CA ILE A 44 6.169 7.477 3.292 1.00 0.16 C ATOM 349 C ILE A 44 5.852 6.269 2.427 1.00 0.14 C ATOM 350 O ILE A 44 4.710 6.045 2.024 1.00 0.16 O ATOM 351 CB ILE A 44 7.092 8.440 2.515 1.00 0.16 C ATOM 352 CG1 ILE A 44 7.222 9.753 3.280 1.00 0.22 C ATOM 353 CG2 ILE A 44 6.563 8.697 1.105 1.00 0.17 C ATOM 354 CD1 ILE A 44 8.073 10.787 2.577 1.00 0.26 C ATOM 0 H ILE A 44 7.783 7.342 4.605 1.00 0.18 H new ATOM 0 HA ILE A 44 5.249 8.003 3.547 1.00 0.16 H new ATOM 0 HB ILE A 44 8.074 7.977 2.421 1.00 0.16 H new ATOM 0 HG12 ILE A 44 6.227 10.166 3.445 1.00 0.22 H new ATOM 0 HG13 ILE A 44 7.650 9.550 4.262 1.00 0.22 H new ATOM 0 HG21 ILE A 44 7.235 9.379 0.583 1.00 0.17 H new ATOM 0 HG22 ILE A 44 6.507 7.755 0.560 1.00 0.17 H new ATOM 0 HG23 ILE A 44 5.569 9.141 1.165 1.00 0.17 H new ATOM 0 HD11 ILE A 44 8.119 11.693 3.182 1.00 0.26 H new ATOM 0 HD12 ILE A 44 9.080 10.394 2.435 1.00 0.26 H new ATOM 0 HD13 ILE A 44 7.635 11.020 1.607 1.00 0.26 H new ATOM 366 N TYR A 45 6.889 5.488 2.167 1.00 0.17 N ATOM 367 CA TYR A 45 6.775 4.278 1.370 1.00 0.15 C ATOM 368 C TYR A 45 5.695 3.360 1.928 1.00 0.14 C ATOM 369 O TYR A 45 4.833 2.880 1.197 1.00 0.19 O ATOM 370 CB TYR A 45 8.109 3.542 1.349 1.00 0.16 C ATOM 371 CG TYR A 45 8.105 2.309 0.478 1.00 0.18 C ATOM 372 CD1 TYR A 45 7.417 1.171 0.867 1.00 0.22 C ATOM 373 CD2 TYR A 45 8.784 2.285 -0.731 1.00 0.23 C ATOM 374 CE1 TYR A 45 7.406 0.039 0.071 1.00 0.27 C ATOM 375 CE2 TYR A 45 8.777 1.162 -1.530 1.00 0.27 C ATOM 376 CZ TYR A 45 8.087 0.041 -1.125 1.00 0.27 C ATOM 377 OH TYR A 45 8.077 -1.082 -1.922 1.00 0.34 O ATOM 0 H TYR A 45 7.834 5.676 2.503 1.00 0.17 H new ATOM 0 HA TYR A 45 6.499 4.563 0.355 1.00 0.15 H new ATOM 0 HB2 TYR A 45 8.884 4.223 0.997 1.00 0.16 H new ATOM 0 HB3 TYR A 45 8.373 3.257 2.367 1.00 0.16 H new ATOM 0 HD1 TYR A 45 6.882 1.167 1.805 1.00 0.22 H new ATOM 0 HD2 TYR A 45 9.328 3.161 -1.052 1.00 0.23 H new ATOM 0 HE1 TYR A 45 6.866 -0.841 0.387 1.00 0.27 H new ATOM 0 HE2 TYR A 45 9.310 1.161 -2.469 1.00 0.27 H new ATOM 0 HH TYR A 45 7.201 -1.517 -1.863 1.00 0.34 H new ATOM 387 N LYS A 46 5.755 3.112 3.228 1.00 0.15 N ATOM 388 CA LYS A 46 4.791 2.242 3.886 1.00 0.18 C ATOM 389 C LYS A 46 3.378 2.821 3.839 1.00 0.17 C ATOM 390 O LYS A 46 2.432 2.136 3.450 1.00 0.21 O ATOM 391 CB LYS A 46 5.204 2.000 5.338 1.00 0.20 C ATOM 392 CG LYS A 46 4.197 1.173 6.119 1.00 0.23 C ATOM 393 CD LYS A 46 4.674 0.892 7.536 1.00 0.27 C ATOM 394 CE LYS A 46 3.654 1.348 8.566 1.00 0.35 C ATOM 395 NZ LYS A 46 2.396 0.554 8.492 1.00 1.20 N ATOM 0 H LYS A 46 6.463 3.502 3.850 1.00 0.15 H new ATOM 0 HA LYS A 46 4.782 1.295 3.346 1.00 0.18 H new ATOM 0 HB2 LYS A 46 6.170 1.495 5.354 1.00 0.20 H new ATOM 0 HB3 LYS A 46 5.339 2.961 5.835 1.00 0.20 H new ATOM 0 HG2 LYS A 46 3.243 1.700 6.154 1.00 0.23 H new ATOM 0 HG3 LYS A 46 4.021 0.230 5.601 1.00 0.23 H new ATOM 0 HD2 LYS A 46 4.860 -0.176 7.654 1.00 0.27 H new ATOM 0 HD3 LYS A 46 5.622 1.402 7.710 1.00 0.27 H new ATOM 0 HE2 LYS A 46 4.082 1.258 9.565 1.00 0.35 H new ATOM 0 HE3 LYS A 46 3.427 2.403 8.410 1.00 0.35 H new ATOM 0 HZ1 LYS A 46 2.087 0.304 9.453 1.00 1.20 H new ATOM 0 HZ2 LYS A 46 1.657 1.118 8.026 1.00 1.20 H new ATOM 0 HZ3 LYS A 46 2.565 -0.314 7.945 1.00 1.20 H new ATOM 409 N GLU A 47 3.234 4.077 4.250 1.00 0.14 N ATOM 410 CA GLU A 47 1.925 4.725 4.267 1.00 0.14 C ATOM 411 C GLU A 47 1.311 4.776 2.877 1.00 0.13 C ATOM 412 O GLU A 47 0.092 4.693 2.726 1.00 0.20 O ATOM 413 CB GLU A 47 2.024 6.136 4.840 1.00 0.15 C ATOM 414 CG GLU A 47 2.524 6.182 6.273 1.00 0.16 C ATOM 415 CD GLU A 47 1.403 6.372 7.277 1.00 1.17 C ATOM 416 OE1 GLU A 47 0.709 7.409 7.202 1.00 1.67 O ATOM 417 OE2 GLU A 47 1.220 5.486 8.137 1.00 2.04 O ATOM 0 H GLU A 47 4.002 4.664 4.574 1.00 0.14 H new ATOM 0 HA GLU A 47 1.277 4.127 4.907 1.00 0.14 H new ATOM 0 HB2 GLU A 47 2.692 6.727 4.213 1.00 0.15 H new ATOM 0 HB3 GLU A 47 1.042 6.607 4.792 1.00 0.15 H new ATOM 0 HG2 GLU A 47 3.055 5.257 6.498 1.00 0.16 H new ATOM 0 HG3 GLU A 47 3.242 6.996 6.377 1.00 0.16 H new ATOM 424 N ALA A 48 2.152 4.901 1.862 1.00 0.12 N ATOM 425 CA ALA A 48 1.669 4.947 0.494 1.00 0.13 C ATOM 426 C ALA A 48 1.301 3.545 0.033 1.00 0.13 C ATOM 427 O ALA A 48 0.299 3.349 -0.658 1.00 0.21 O ATOM 428 CB ALA A 48 2.705 5.584 -0.417 1.00 0.17 C ATOM 0 H ALA A 48 3.165 4.972 1.960 1.00 0.12 H new ATOM 0 HA ALA A 48 0.773 5.566 0.448 1.00 0.13 H new ATOM 0 HB1 ALA A 48 2.325 5.610 -1.438 1.00 0.17 H new ATOM 0 HB2 ALA A 48 2.910 6.600 -0.080 1.00 0.17 H new ATOM 0 HB3 ALA A 48 3.625 5.000 -0.387 1.00 0.17 H new ATOM 434 N PHE A 49 2.105 2.571 0.442 1.00 0.11 N ATOM 435 CA PHE A 49 1.853 1.180 0.097 1.00 0.11 C ATOM 436 C PHE A 49 0.532 0.728 0.709 1.00 0.12 C ATOM 437 O PHE A 49 -0.341 0.212 0.013 1.00 0.17 O ATOM 438 CB PHE A 49 2.992 0.283 0.595 1.00 0.13 C ATOM 439 CG PHE A 49 2.782 -1.187 0.335 1.00 0.17 C ATOM 440 CD1 PHE A 49 1.768 -1.895 0.969 1.00 0.24 C ATOM 441 CD2 PHE A 49 3.603 -1.862 -0.554 1.00 0.21 C ATOM 442 CE1 PHE A 49 1.578 -3.243 0.711 1.00 0.31 C ATOM 443 CE2 PHE A 49 3.419 -3.206 -0.808 1.00 0.26 C ATOM 444 CZ PHE A 49 2.406 -3.896 -0.179 1.00 0.30 C ATOM 0 H PHE A 49 2.937 2.720 1.013 1.00 0.11 H new ATOM 0 HA PHE A 49 1.797 1.096 -0.988 1.00 0.11 H new ATOM 0 HB2 PHE A 49 3.921 0.596 0.117 1.00 0.13 H new ATOM 0 HB3 PHE A 49 3.118 0.436 1.667 1.00 0.13 H new ATOM 0 HD1 PHE A 49 1.121 -1.389 1.670 1.00 0.24 H new ATOM 0 HD2 PHE A 49 4.398 -1.329 -1.055 1.00 0.21 H new ATOM 0 HE1 PHE A 49 0.783 -3.782 1.206 1.00 0.31 H new ATOM 0 HE2 PHE A 49 4.070 -3.718 -1.501 1.00 0.26 H new ATOM 0 HZ PHE A 49 2.260 -4.947 -0.382 1.00 0.30 H new ATOM 454 N ASN A 50 0.394 0.924 2.021 1.00 0.16 N ATOM 455 CA ASN A 50 -0.821 0.532 2.728 1.00 0.21 C ATOM 456 C ASN A 50 -2.046 1.165 2.085 1.00 0.22 C ATOM 457 O ASN A 50 -3.063 0.503 1.877 1.00 0.28 O ATOM 458 CB ASN A 50 -0.733 0.940 4.197 1.00 0.27 C ATOM 459 CG ASN A 50 -0.095 -0.135 5.056 1.00 0.31 C ATOM 460 OD1 ASN A 50 -0.617 -0.492 6.114 1.00 0.89 O ATOM 461 ND2 ASN A 50 1.038 -0.661 4.604 1.00 0.61 N ATOM 0 H ASN A 50 1.107 1.351 2.612 1.00 0.16 H new ATOM 0 HA ASN A 50 -0.918 -0.552 2.666 1.00 0.21 H new ATOM 0 HB2 ASN A 50 -0.155 1.860 4.282 1.00 0.27 H new ATOM 0 HB3 ASN A 50 -1.733 1.156 4.572 1.00 0.27 H new ATOM 0 HD21 ASN A 50 1.511 -1.390 5.138 1.00 0.61 H new ATOM 0 HD22 ASN A 50 1.435 -0.336 3.723 1.00 0.61 H new ATOM 468 N SER A 51 -1.943 2.451 1.761 1.00 0.23 N ATOM 469 CA SER A 51 -3.045 3.167 1.131 1.00 0.27 C ATOM 470 C SER A 51 -3.464 2.459 -0.149 1.00 0.25 C ATOM 471 O SER A 51 -4.648 2.223 -0.383 1.00 0.29 O ATOM 472 CB SER A 51 -2.642 4.609 0.824 1.00 0.32 C ATOM 473 OG SER A 51 -3.742 5.491 0.973 1.00 0.45 O ATOM 0 H SER A 51 -1.110 3.016 1.924 1.00 0.23 H new ATOM 0 HA SER A 51 -3.888 3.182 1.822 1.00 0.27 H new ATOM 0 HB2 SER A 51 -1.835 4.914 1.491 1.00 0.32 H new ATOM 0 HB3 SER A 51 -2.256 4.673 -0.193 1.00 0.32 H new ATOM 0 HG SER A 51 -3.456 6.407 0.772 1.00 0.45 H new ATOM 479 N ALA A 52 -2.479 2.092 -0.960 1.00 0.23 N ATOM 480 CA ALA A 52 -2.745 1.383 -2.202 1.00 0.23 C ATOM 481 C ALA A 52 -3.181 -0.045 -1.904 1.00 0.24 C ATOM 482 O ALA A 52 -3.950 -0.638 -2.657 1.00 0.31 O ATOM 483 CB ALA A 52 -1.518 1.395 -3.097 1.00 0.21 C ATOM 0 H ALA A 52 -1.492 2.274 -0.779 1.00 0.23 H new ATOM 0 HA ALA A 52 -3.553 1.890 -2.730 1.00 0.23 H new ATOM 0 HB1 ALA A 52 -1.736 0.860 -4.021 1.00 0.21 H new ATOM 0 HB2 ALA A 52 -1.247 2.425 -3.329 1.00 0.21 H new ATOM 0 HB3 ALA A 52 -0.688 0.909 -2.584 1.00 0.21 H new ATOM 489 N TRP A 53 -2.697 -0.579 -0.786 1.00 0.21 N ATOM 490 CA TRP A 53 -3.045 -1.927 -0.363 1.00 0.25 C ATOM 491 C TRP A 53 -4.520 -1.969 0.026 1.00 0.30 C ATOM 492 O TRP A 53 -5.295 -2.751 -0.523 1.00 0.34 O ATOM 493 CB TRP A 53 -2.151 -2.347 0.814 1.00 0.27 C ATOM 494 CG TRP A 53 -2.655 -3.524 1.599 1.00 0.36 C ATOM 495 CD1 TRP A 53 -2.323 -4.833 1.410 1.00 0.46 C ATOM 496 CD2 TRP A 53 -3.568 -3.500 2.706 1.00 0.44 C ATOM 497 NE1 TRP A 53 -2.973 -5.625 2.323 1.00 0.55 N ATOM 498 CE2 TRP A 53 -3.744 -4.832 3.128 1.00 0.53 C ATOM 499 CE3 TRP A 53 -4.254 -2.486 3.380 1.00 0.51 C ATOM 500 CZ2 TRP A 53 -4.576 -5.174 4.190 1.00 0.63 C ATOM 501 CZ3 TRP A 53 -5.079 -2.826 4.435 1.00 0.63 C ATOM 502 CH2 TRP A 53 -5.235 -4.161 4.831 1.00 0.67 C ATOM 0 H TRP A 53 -2.059 -0.093 -0.155 1.00 0.21 H new ATOM 0 HA TRP A 53 -2.882 -2.628 -1.181 1.00 0.25 H new ATOM 0 HB2 TRP A 53 -1.158 -2.582 0.432 1.00 0.27 H new ATOM 0 HB3 TRP A 53 -2.041 -1.498 1.489 1.00 0.27 H new ATOM 0 HD1 TRP A 53 -1.646 -5.195 0.651 1.00 0.46 H new ATOM 0 HE1 TRP A 53 -2.894 -6.640 2.390 1.00 0.55 H new ATOM 0 HE3 TRP A 53 -4.141 -1.454 3.081 1.00 0.51 H new ATOM 0 HZ2 TRP A 53 -4.697 -6.202 4.497 1.00 0.63 H new ATOM 0 HZ3 TRP A 53 -5.613 -2.050 4.963 1.00 0.63 H new ATOM 0 HH2 TRP A 53 -5.888 -4.395 5.659 1.00 0.67 H new ATOM 513 N ASP A 54 -4.901 -1.106 0.964 1.00 0.33 N ATOM 514 CA ASP A 54 -6.285 -1.028 1.414 1.00 0.40 C ATOM 515 C ASP A 54 -7.180 -0.550 0.279 1.00 0.40 C ATOM 516 O ASP A 54 -8.325 -0.984 0.148 1.00 0.48 O ATOM 517 CB ASP A 54 -6.405 -0.079 2.609 1.00 0.43 C ATOM 518 CG ASP A 54 -7.823 0.009 3.136 1.00 0.49 C ATOM 519 OD1 ASP A 54 -8.714 0.438 2.375 1.00 0.86 O ATOM 520 OD2 ASP A 54 -8.042 -0.354 4.311 1.00 1.17 O ATOM 0 H ASP A 54 -4.270 -0.452 1.426 1.00 0.33 H new ATOM 0 HA ASP A 54 -6.605 -2.023 1.723 1.00 0.40 H new ATOM 0 HB2 ASP A 54 -5.744 -0.418 3.407 1.00 0.43 H new ATOM 0 HB3 ASP A 54 -6.067 0.915 2.316 1.00 0.43 H new ATOM 525 N GLN A 55 -6.645 0.347 -0.548 1.00 0.38 N ATOM 526 CA GLN A 55 -7.400 0.876 -1.676 1.00 0.45 C ATOM 527 C GLN A 55 -7.626 -0.215 -2.708 1.00 0.49 C ATOM 528 O GLN A 55 -8.569 -0.159 -3.497 1.00 0.59 O ATOM 529 CB GLN A 55 -6.679 2.068 -2.309 1.00 0.49 C ATOM 530 CG GLN A 55 -6.938 3.386 -1.594 1.00 0.52 C ATOM 531 CD GLN A 55 -7.063 4.555 -2.552 1.00 0.59 C ATOM 532 OE1 GLN A 55 -8.102 4.748 -3.182 1.00 0.68 O ATOM 533 NE2 GLN A 55 -6.001 5.344 -2.662 1.00 0.59 N ATOM 0 H GLN A 55 -5.699 0.718 -0.457 1.00 0.38 H new ATOM 0 HA GLN A 55 -8.366 1.224 -1.310 1.00 0.45 H new ATOM 0 HB2 GLN A 55 -5.607 1.872 -2.315 1.00 0.49 H new ATOM 0 HB3 GLN A 55 -6.992 2.161 -3.349 1.00 0.49 H new ATOM 0 HG2 GLN A 55 -7.853 3.303 -1.007 1.00 0.52 H new ATOM 0 HG3 GLN A 55 -6.126 3.581 -0.893 1.00 0.52 H new ATOM 0 HE21 GLN A 55 -5.160 5.146 -2.120 1.00 0.59 H new ATOM 0 HE22 GLN A 55 -6.026 6.148 -3.289 1.00 0.59 H new ATOM 542 N TYR A 56 -6.757 -1.214 -2.684 1.00 0.44 N ATOM 543 CA TYR A 56 -6.851 -2.341 -3.602 1.00 0.52 C ATOM 544 C TYR A 56 -8.006 -3.260 -3.213 1.00 0.68 C ATOM 545 O TYR A 56 -7.823 -4.459 -3.011 1.00 0.79 O ATOM 546 CB TYR A 56 -5.541 -3.126 -3.610 1.00 0.49 C ATOM 547 CG TYR A 56 -5.053 -3.465 -4.992 1.00 0.35 C ATOM 548 CD1 TYR A 56 -4.427 -2.516 -5.783 1.00 0.29 C ATOM 549 CD2 TYR A 56 -5.215 -4.741 -5.498 1.00 0.38 C ATOM 550 CE1 TYR A 56 -3.977 -2.834 -7.049 1.00 0.26 C ATOM 551 CE2 TYR A 56 -4.769 -5.068 -6.761 1.00 0.34 C ATOM 552 CZ TYR A 56 -4.148 -4.112 -7.532 1.00 0.26 C ATOM 553 OH TYR A 56 -3.699 -4.435 -8.792 1.00 0.35 O ATOM 0 H TYR A 56 -5.973 -1.268 -2.034 1.00 0.44 H new ATOM 0 HA TYR A 56 -7.039 -1.952 -4.603 1.00 0.52 H new ATOM 0 HB2 TYR A 56 -4.776 -2.545 -3.095 1.00 0.49 H new ATOM 0 HB3 TYR A 56 -5.676 -4.048 -3.044 1.00 0.49 H new ATOM 0 HD1 TYR A 56 -4.289 -1.514 -5.405 1.00 0.29 H new ATOM 0 HD2 TYR A 56 -5.699 -5.494 -4.894 1.00 0.38 H new ATOM 0 HE1 TYR A 56 -3.493 -2.084 -7.657 1.00 0.26 H new ATOM 0 HE2 TYR A 56 -4.906 -6.069 -7.143 1.00 0.34 H new ATOM 0 HH TYR A 56 -3.897 -5.377 -8.978 1.00 0.35 H new ATOM 563 N LYS A 57 -9.199 -2.685 -3.114 1.00 0.76 N ATOM 564 CA LYS A 57 -10.389 -3.447 -2.756 1.00 0.95 C ATOM 565 C LYS A 57 -10.945 -4.188 -3.970 1.00 1.08 C ATOM 566 O LYS A 57 -11.931 -4.915 -3.869 1.00 1.26 O ATOM 567 CB LYS A 57 -11.447 -2.516 -2.168 1.00 1.01 C ATOM 568 CG LYS A 57 -11.822 -2.852 -0.733 1.00 0.94 C ATOM 569 CD LYS A 57 -12.615 -4.146 -0.655 1.00 1.21 C ATOM 570 CE LYS A 57 -14.102 -3.904 -0.856 1.00 2.33 C ATOM 571 NZ LYS A 57 -14.448 -3.714 -2.293 1.00 3.35 N ATOM 0 H LYS A 57 -9.368 -1.692 -3.277 1.00 0.76 H new ATOM 0 HA LYS A 57 -10.114 -4.188 -2.006 1.00 0.95 H new ATOM 0 HB2 LYS A 57 -11.080 -1.491 -2.208 1.00 1.01 H new ATOM 0 HB3 LYS A 57 -12.342 -2.559 -2.788 1.00 1.01 H new ATOM 0 HG2 LYS A 57 -10.918 -2.941 -0.130 1.00 0.94 H new ATOM 0 HG3 LYS A 57 -12.409 -2.038 -0.309 1.00 0.94 H new ATOM 0 HD2 LYS A 57 -12.253 -4.841 -1.413 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -12.450 -4.617 0.314 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -14.664 -4.748 -0.457 1.00 2.33 H new ATOM 0 HE3 LYS A 57 -14.406 -3.023 -0.291 1.00 2.33 H new ATOM 0 HZ1 LYS A 57 -15.368 -4.156 -2.490 1.00 3.35 H new ATOM 0 HZ2 LYS A 57 -14.500 -2.697 -2.506 1.00 3.35 H new ATOM 0 HZ3 LYS A 57 -13.717 -4.155 -2.887 1.00 3.35 H new ATOM 585 N ASP A 58 -10.300 -4.000 -5.117 1.00 1.01 N ATOM 586 CA ASP A 58 -10.716 -4.651 -6.349 1.00 1.13 C ATOM 587 C ASP A 58 -10.167 -6.071 -6.407 1.00 1.14 C ATOM 588 O ASP A 58 -10.860 -7.004 -6.814 1.00 1.42 O ATOM 589 CB ASP A 58 -10.219 -3.853 -7.555 1.00 1.06 C ATOM 590 CG ASP A 58 -11.260 -3.740 -8.649 1.00 1.51 C ATOM 591 OD1 ASP A 58 -12.391 -3.306 -8.348 1.00 1.97 O ATOM 592 OD2 ASP A 58 -10.945 -4.085 -9.808 1.00 1.77 O ATOM 0 H ASP A 58 -9.483 -3.398 -5.216 1.00 1.01 H new ATOM 0 HA ASP A 58 -11.805 -4.693 -6.372 1.00 1.13 H new ATOM 0 HB2 ASP A 58 -9.929 -2.854 -7.230 1.00 1.06 H new ATOM 0 HB3 ASP A 58 -9.325 -4.329 -7.957 1.00 1.06 H new ATOM 597 N LYS A 59 -8.911 -6.219 -6.000 1.00 0.93 N ATOM 598 CA LYS A 59 -8.248 -7.517 -6.000 1.00 0.95 C ATOM 599 C LYS A 59 -8.243 -8.129 -4.604 1.00 1.24 C ATOM 600 O LYS A 59 -7.289 -8.798 -4.210 1.00 1.41 O ATOM 601 CB LYS A 59 -6.815 -7.366 -6.501 1.00 1.23 C ATOM 602 CG LYS A 59 -6.215 -8.662 -7.007 1.00 1.58 C ATOM 603 CD LYS A 59 -5.554 -8.490 -8.365 1.00 2.11 C ATOM 604 CE LYS A 59 -6.576 -8.547 -9.490 1.00 2.48 C ATOM 605 NZ LYS A 59 -6.290 -9.650 -10.448 1.00 3.58 N ATOM 0 H LYS A 59 -8.329 -5.451 -5.664 1.00 0.93 H new ATOM 0 HA LYS A 59 -8.800 -8.182 -6.664 1.00 0.95 H new ATOM 0 HB2 LYS A 59 -6.794 -6.627 -7.302 1.00 1.23 H new ATOM 0 HB3 LYS A 59 -6.194 -6.978 -5.693 1.00 1.23 H new ATOM 0 HG2 LYS A 59 -5.480 -9.026 -6.289 1.00 1.58 H new ATOM 0 HG3 LYS A 59 -6.995 -9.420 -7.077 1.00 1.58 H new ATOM 0 HD2 LYS A 59 -5.028 -7.536 -8.397 1.00 2.11 H new ATOM 0 HD3 LYS A 59 -4.807 -9.271 -8.510 1.00 2.11 H new ATOM 0 HE2 LYS A 59 -7.572 -8.682 -9.068 1.00 2.48 H new ATOM 0 HE3 LYS A 59 -6.582 -7.596 -10.023 1.00 2.48 H new ATOM 0 HZ1 LYS A 59 -6.773 -9.461 -11.349 1.00 3.58 H new ATOM 0 HZ2 LYS A 59 -5.265 -9.711 -10.611 1.00 3.58 H new ATOM 0 HZ3 LYS A 59 -6.632 -10.550 -10.054 1.00 3.58 H new ATOM 619 N GLU A 60 -9.316 -7.891 -3.860 1.00 1.70 N ATOM 620 CA GLU A 60 -9.441 -8.412 -2.503 1.00 2.39 C ATOM 621 C GLU A 60 -9.874 -9.875 -2.508 1.00 2.63 C ATOM 622 O GLU A 60 -9.413 -10.671 -1.688 1.00 3.06 O ATOM 623 CB GLU A 60 -10.436 -7.573 -1.698 1.00 2.99 C ATOM 624 CG GLU A 60 -11.825 -7.507 -2.314 1.00 3.19 C ATOM 625 CD GLU A 60 -12.883 -8.163 -1.449 1.00 3.81 C ATOM 626 OE1 GLU A 60 -13.109 -7.682 -0.320 1.00 4.34 O ATOM 627 OE2 GLU A 60 -13.488 -9.158 -1.904 1.00 4.12 O ATOM 0 H GLU A 60 -10.114 -7.339 -4.174 1.00 1.70 H new ATOM 0 HA GLU A 60 -8.460 -8.350 -2.032 1.00 2.39 H new ATOM 0 HB2 GLU A 60 -10.514 -7.986 -0.692 1.00 2.99 H new ATOM 0 HB3 GLU A 60 -10.045 -6.560 -1.598 1.00 2.99 H new ATOM 0 HG2 GLU A 60 -12.094 -6.464 -2.481 1.00 3.19 H new ATOM 0 HG3 GLU A 60 -11.808 -7.992 -3.290 1.00 3.19 H new ATOM 634 N ASP A 61 -10.760 -10.227 -3.434 1.00 2.55 N ATOM 635 CA ASP A 61 -11.249 -11.597 -3.541 1.00 3.03 C ATOM 636 C ASP A 61 -10.656 -12.292 -4.757 1.00 2.75 C ATOM 637 O ASP A 61 -11.252 -13.220 -5.307 1.00 3.24 O ATOM 638 CB ASP A 61 -12.777 -11.612 -3.617 1.00 3.39 C ATOM 639 CG ASP A 61 -13.308 -10.738 -4.736 1.00 3.64 C ATOM 640 OD1 ASP A 61 -13.422 -11.237 -5.877 1.00 4.14 O ATOM 641 OD2 ASP A 61 -13.614 -9.556 -4.473 1.00 3.74 O ATOM 0 H ASP A 61 -11.154 -9.583 -4.120 1.00 2.55 H new ATOM 0 HA ASP A 61 -10.935 -12.140 -2.650 1.00 3.03 H new ATOM 0 HB2 ASP A 61 -13.121 -12.636 -3.765 1.00 3.39 H new ATOM 0 HB3 ASP A 61 -13.189 -11.272 -2.667 1.00 3.39 H new ATOM 646 N ARG A 62 -9.479 -11.844 -5.171 1.00 2.05 N ATOM 647 CA ARG A 62 -8.805 -12.423 -6.317 1.00 1.85 C ATOM 648 C ARG A 62 -7.624 -13.273 -5.884 1.00 1.59 C ATOM 649 O ARG A 62 -6.923 -12.955 -4.924 1.00 1.46 O ATOM 650 CB ARG A 62 -8.315 -11.333 -7.264 1.00 1.66 C ATOM 651 CG ARG A 62 -9.411 -10.402 -7.747 1.00 1.75 C ATOM 652 CD ARG A 62 -10.387 -11.130 -8.662 1.00 1.97 C ATOM 653 NE ARG A 62 -10.050 -10.959 -10.075 1.00 2.85 N ATOM 654 CZ ARG A 62 -9.861 -11.969 -10.930 1.00 3.70 C ATOM 655 NH1 ARG A 62 -9.956 -13.231 -10.523 1.00 3.87 N ATOM 656 NH2 ARG A 62 -9.573 -11.715 -12.200 1.00 4.75 N ATOM 0 H ARG A 62 -8.972 -11.079 -4.726 1.00 2.05 H new ATOM 0 HA ARG A 62 -9.528 -13.054 -6.834 1.00 1.85 H new ATOM 0 HB2 ARG A 62 -7.548 -10.745 -6.760 1.00 1.66 H new ATOM 0 HB3 ARG A 62 -7.842 -11.801 -8.127 1.00 1.66 H new ATOM 0 HG2 ARG A 62 -9.947 -9.992 -6.891 1.00 1.75 H new ATOM 0 HG3 ARG A 62 -8.968 -9.560 -8.279 1.00 1.75 H new ATOM 0 HD2 ARG A 62 -10.390 -12.192 -8.417 1.00 1.97 H new ATOM 0 HD3 ARG A 62 -11.396 -10.759 -8.483 1.00 1.97 H new ATOM 0 HE ARG A 62 -9.953 -10.008 -10.431 1.00 2.85 H new ATOM 0 HH11 ARG A 62 -10.175 -13.437 -9.548 1.00 3.87 H new ATOM 0 HH12 ARG A 62 -9.810 -13.993 -11.185 1.00 3.87 H new ATOM 0 HH21 ARG A 62 -9.496 -10.750 -12.522 1.00 4.75 H new ATOM 0 HH22 ARG A 62 -9.428 -12.484 -12.854 1.00 4.75 H new ATOM 670 N ARG A 63 -7.402 -14.342 -6.624 1.00 1.67 N ATOM 671 CA ARG A 63 -6.293 -15.246 -6.361 1.00 1.61 C ATOM 672 C ARG A 63 -4.962 -14.552 -6.645 1.00 1.14 C ATOM 673 O ARG A 63 -3.904 -15.006 -6.209 1.00 1.24 O ATOM 674 CB ARG A 63 -6.420 -16.495 -7.233 1.00 1.82 C ATOM 675 CG ARG A 63 -6.805 -16.191 -8.675 1.00 1.69 C ATOM 676 CD ARG A 63 -8.013 -17.001 -9.119 1.00 1.85 C ATOM 677 NE ARG A 63 -7.887 -18.412 -8.762 1.00 2.48 N ATOM 678 CZ ARG A 63 -8.671 -19.373 -9.243 1.00 3.21 C ATOM 679 NH1 ARG A 63 -9.641 -19.083 -10.101 1.00 3.44 N ATOM 680 NH2 ARG A 63 -8.481 -20.630 -8.866 1.00 4.15 N ATOM 0 H ARG A 63 -7.980 -14.610 -7.421 1.00 1.67 H new ATOM 0 HA ARG A 63 -6.322 -15.536 -5.311 1.00 1.61 H new ATOM 0 HB2 ARG A 63 -5.472 -17.033 -7.224 1.00 1.82 H new ATOM 0 HB3 ARG A 63 -7.167 -17.158 -6.798 1.00 1.82 H new ATOM 0 HG2 ARG A 63 -7.023 -15.128 -8.777 1.00 1.69 H new ATOM 0 HG3 ARG A 63 -5.961 -16.408 -9.330 1.00 1.69 H new ATOM 0 HD2 ARG A 63 -8.913 -16.590 -8.661 1.00 1.85 H new ATOM 0 HD3 ARG A 63 -8.134 -16.910 -10.198 1.00 1.85 H new ATOM 0 HE ARG A 63 -7.154 -18.676 -8.104 1.00 2.48 H new ATOM 0 HH11 ARG A 63 -9.789 -18.118 -10.396 1.00 3.44 H new ATOM 0 HH12 ARG A 63 -10.238 -19.825 -10.466 1.00 3.44 H new ATOM 0 HH21 ARG A 63 -7.735 -20.858 -8.209 1.00 4.15 H new ATOM 0 HH22 ARG A 63 -9.081 -21.369 -9.233 1.00 4.15 H new ATOM 694 N ASP A 64 -5.026 -13.450 -7.390 1.00 0.85 N ATOM 695 CA ASP A 64 -3.839 -12.688 -7.751 1.00 0.59 C ATOM 696 C ASP A 64 -3.573 -11.568 -6.746 1.00 0.48 C ATOM 697 O ASP A 64 -3.339 -10.420 -7.129 1.00 0.41 O ATOM 698 CB ASP A 64 -4.008 -12.109 -9.155 1.00 0.88 C ATOM 699 CG ASP A 64 -2.782 -11.351 -9.627 1.00 1.20 C ATOM 700 OD1 ASP A 64 -1.752 -11.386 -8.920 1.00 1.70 O ATOM 701 OD2 ASP A 64 -2.851 -10.723 -10.704 1.00 1.49 O ATOM 0 H ASP A 64 -5.897 -13.065 -7.756 1.00 0.85 H new ATOM 0 HA ASP A 64 -2.981 -13.360 -7.736 1.00 0.59 H new ATOM 0 HB2 ASP A 64 -4.221 -12.918 -9.854 1.00 0.88 H new ATOM 0 HB3 ASP A 64 -4.870 -11.442 -9.167 1.00 0.88 H new ATOM 706 N ASP A 65 -3.616 -11.907 -5.460 1.00 0.52 N ATOM 707 CA ASP A 65 -3.383 -10.926 -4.406 1.00 0.47 C ATOM 708 C ASP A 65 -2.003 -10.291 -4.554 1.00 0.40 C ATOM 709 O ASP A 65 -1.798 -9.137 -4.179 1.00 0.34 O ATOM 710 CB ASP A 65 -3.516 -11.584 -3.030 1.00 0.60 C ATOM 711 CG ASP A 65 -4.589 -10.933 -2.180 1.00 1.83 C ATOM 712 OD1 ASP A 65 -5.786 -11.170 -2.450 1.00 2.74 O ATOM 713 OD2 ASP A 65 -4.233 -10.188 -1.243 1.00 2.36 O ATOM 0 H ASP A 65 -3.809 -12.851 -5.124 1.00 0.52 H new ATOM 0 HA ASP A 65 -4.134 -10.142 -4.496 1.00 0.47 H new ATOM 0 HB2 ASP A 65 -3.748 -12.641 -3.157 1.00 0.60 H new ATOM 0 HB3 ASP A 65 -2.560 -11.528 -2.509 1.00 0.60 H new ATOM 718 N ALA A 66 -1.058 -11.044 -5.111 1.00 0.47 N ATOM 719 CA ALA A 66 0.292 -10.527 -5.311 1.00 0.50 C ATOM 720 C ALA A 66 0.249 -9.229 -6.099 1.00 0.44 C ATOM 721 O ALA A 66 0.956 -8.273 -5.782 1.00 0.45 O ATOM 722 CB ALA A 66 1.167 -11.540 -6.021 1.00 0.63 C ATOM 0 H ALA A 66 -1.199 -12.003 -5.428 1.00 0.47 H new ATOM 0 HA ALA A 66 0.726 -10.333 -4.330 1.00 0.50 H new ATOM 0 HB1 ALA A 66 2.166 -11.126 -6.156 1.00 0.63 H new ATOM 0 HB2 ALA A 66 1.228 -12.450 -5.424 1.00 0.63 H new ATOM 0 HB3 ALA A 66 0.737 -11.773 -6.995 1.00 0.63 H new ATOM 728 N SER A 67 -0.609 -9.191 -7.115 1.00 0.41 N ATOM 729 CA SER A 67 -0.768 -7.997 -7.931 1.00 0.40 C ATOM 730 C SER A 67 -1.032 -6.804 -7.032 1.00 0.32 C ATOM 731 O SER A 67 -0.428 -5.743 -7.188 1.00 0.36 O ATOM 732 CB SER A 67 -1.920 -8.180 -8.914 1.00 0.39 C ATOM 733 OG SER A 67 -1.932 -7.152 -9.889 1.00 0.44 O ATOM 0 H SER A 67 -1.203 -9.973 -7.390 1.00 0.41 H new ATOM 0 HA SER A 67 0.146 -7.825 -8.499 1.00 0.40 H new ATOM 0 HB2 SER A 67 -1.832 -9.149 -9.405 1.00 0.39 H new ATOM 0 HB3 SER A 67 -2.866 -8.182 -8.373 1.00 0.39 H new ATOM 0 HG SER A 67 -2.679 -7.295 -10.506 1.00 0.44 H new ATOM 739 N ARG A 68 -1.916 -7.007 -6.064 1.00 0.28 N ATOM 740 CA ARG A 68 -2.238 -5.965 -5.098 1.00 0.24 C ATOM 741 C ARG A 68 -0.952 -5.498 -4.435 1.00 0.22 C ATOM 742 O ARG A 68 -0.541 -4.347 -4.591 1.00 0.29 O ATOM 743 CB ARG A 68 -3.224 -6.486 -4.045 1.00 0.25 C ATOM 744 CG ARG A 68 -3.539 -5.473 -2.952 1.00 0.40 C ATOM 745 CD ARG A 68 -2.579 -5.590 -1.770 1.00 0.67 C ATOM 746 NE ARG A 68 -2.790 -6.824 -1.010 1.00 1.77 N ATOM 747 CZ ARG A 68 -1.840 -7.438 -0.306 1.00 2.72 C ATOM 748 NH1 ARG A 68 -0.606 -6.950 -0.268 1.00 3.09 N ATOM 749 NH2 ARG A 68 -2.128 -8.544 0.369 1.00 3.77 N ATOM 0 H ARG A 68 -2.422 -7.882 -5.927 1.00 0.28 H new ATOM 0 HA ARG A 68 -2.712 -5.129 -5.612 1.00 0.24 H new ATOM 0 HB2 ARG A 68 -4.151 -6.775 -4.539 1.00 0.25 H new ATOM 0 HB3 ARG A 68 -2.813 -7.386 -3.588 1.00 0.25 H new ATOM 0 HG2 ARG A 68 -3.485 -4.466 -3.365 1.00 0.40 H new ATOM 0 HG3 ARG A 68 -4.562 -5.621 -2.605 1.00 0.40 H new ATOM 0 HD2 ARG A 68 -1.552 -5.559 -2.133 1.00 0.67 H new ATOM 0 HD3 ARG A 68 -2.710 -4.732 -1.111 1.00 0.67 H new ATOM 0 HE ARG A 68 -3.722 -7.239 -1.020 1.00 1.77 H new ATOM 0 HH11 ARG A 68 -0.379 -6.098 -0.781 1.00 3.09 H new ATOM 0 HH12 ARG A 68 0.115 -7.427 0.274 1.00 3.09 H new ATOM 0 HH21 ARG A 68 -3.075 -8.922 0.348 1.00 3.77 H new ATOM 0 HH22 ARG A 68 -1.402 -9.016 0.909 1.00 3.77 H new ATOM 763 N GLU A 69 -0.306 -6.409 -3.711 1.00 0.22 N ATOM 764 CA GLU A 69 0.947 -6.106 -3.046 1.00 0.21 C ATOM 765 C GLU A 69 1.887 -5.419 -4.024 1.00 0.19 C ATOM 766 O GLU A 69 2.471 -4.380 -3.719 1.00 0.22 O ATOM 767 CB GLU A 69 1.577 -7.392 -2.505 1.00 0.27 C ATOM 768 CG GLU A 69 2.903 -7.169 -1.809 1.00 0.28 C ATOM 769 CD GLU A 69 3.275 -8.313 -0.885 1.00 0.36 C ATOM 770 OE1 GLU A 69 3.738 -9.357 -1.389 1.00 0.43 O ATOM 771 OE2 GLU A 69 3.103 -8.164 0.343 1.00 0.79 O ATOM 0 H GLU A 69 -0.635 -7.364 -3.573 1.00 0.22 H new ATOM 0 HA GLU A 69 0.761 -5.436 -2.207 1.00 0.21 H new ATOM 0 HB2 GLU A 69 0.884 -7.861 -1.807 1.00 0.27 H new ATOM 0 HB3 GLU A 69 1.721 -8.091 -3.329 1.00 0.27 H new ATOM 0 HG2 GLU A 69 3.685 -7.042 -2.557 1.00 0.28 H new ATOM 0 HG3 GLU A 69 2.857 -6.243 -1.235 1.00 0.28 H new ATOM 778 N GLU A 70 1.996 -5.995 -5.219 1.00 0.27 N ATOM 779 CA GLU A 70 2.835 -5.436 -6.270 1.00 0.29 C ATOM 780 C GLU A 70 2.472 -3.976 -6.511 1.00 0.27 C ATOM 781 O GLU A 70 3.308 -3.086 -6.368 1.00 0.28 O ATOM 782 CB GLU A 70 2.661 -6.243 -7.560 1.00 0.35 C ATOM 783 CG GLU A 70 3.973 -6.609 -8.232 1.00 0.42 C ATOM 784 CD GLU A 70 4.672 -7.773 -7.555 1.00 0.64 C ATOM 785 OE1 GLU A 70 4.337 -8.932 -7.877 1.00 1.27 O ATOM 786 OE2 GLU A 70 5.551 -7.524 -6.704 1.00 1.11 O ATOM 0 H GLU A 70 1.510 -6.853 -5.482 1.00 0.27 H new ATOM 0 HA GLU A 70 3.878 -5.489 -5.957 1.00 0.29 H new ATOM 0 HB2 GLU A 70 2.111 -7.157 -7.335 1.00 0.35 H new ATOM 0 HB3 GLU A 70 2.053 -5.668 -8.259 1.00 0.35 H new ATOM 0 HG2 GLU A 70 3.784 -6.861 -9.276 1.00 0.42 H new ATOM 0 HG3 GLU A 70 4.633 -5.742 -8.228 1.00 0.42 H new ATOM 793 N THR A 71 1.218 -3.730 -6.879 1.00 0.27 N ATOM 794 CA THR A 71 0.763 -2.365 -7.133 1.00 0.27 C ATOM 795 C THR A 71 1.127 -1.456 -5.965 1.00 0.23 C ATOM 796 O THR A 71 1.706 -0.387 -6.159 1.00 0.28 O ATOM 797 CB THR A 71 -0.746 -2.312 -7.372 1.00 0.28 C ATOM 798 OG1 THR A 71 -1.085 -2.953 -8.590 1.00 0.35 O ATOM 799 CG2 THR A 71 -1.275 -0.892 -7.426 1.00 0.31 C ATOM 0 H THR A 71 0.505 -4.448 -7.007 1.00 0.27 H new ATOM 0 HA THR A 71 1.266 -2.016 -8.035 1.00 0.27 H new ATOM 0 HB THR A 71 -1.203 -2.827 -6.527 1.00 0.28 H new ATOM 0 HG1 THR A 71 -1.986 -3.332 -8.521 1.00 0.35 H new ATOM 0 HG21 THR A 71 -2.351 -0.911 -7.598 1.00 0.31 H new ATOM 0 HG22 THR A 71 -1.067 -0.390 -6.481 1.00 0.31 H new ATOM 0 HG23 THR A 71 -0.787 -0.353 -8.238 1.00 0.31 H new ATOM 807 N ALA A 72 0.794 -1.886 -4.750 1.00 0.16 N ATOM 808 CA ALA A 72 1.106 -1.099 -3.566 1.00 0.15 C ATOM 809 C ALA A 72 2.576 -0.691 -3.601 1.00 0.17 C ATOM 810 O ALA A 72 2.915 0.474 -3.403 1.00 0.23 O ATOM 811 CB ALA A 72 0.774 -1.876 -2.299 1.00 0.16 C ATOM 0 H ALA A 72 0.313 -2.766 -4.563 1.00 0.16 H new ATOM 0 HA ALA A 72 0.495 -0.197 -3.561 1.00 0.15 H new ATOM 0 HB1 ALA A 72 1.015 -1.269 -1.426 1.00 0.16 H new ATOM 0 HB2 ALA A 72 -0.288 -2.120 -2.289 1.00 0.16 H new ATOM 0 HB3 ALA A 72 1.357 -2.796 -2.273 1.00 0.16 H new ATOM 817 N HIS A 73 3.439 -1.662 -3.901 1.00 0.17 N ATOM 818 CA HIS A 73 4.870 -1.396 -4.018 1.00 0.23 C ATOM 819 C HIS A 73 5.080 -0.247 -5.000 1.00 0.25 C ATOM 820 O HIS A 73 5.799 0.710 -4.718 1.00 0.32 O ATOM 821 CB HIS A 73 5.619 -2.639 -4.516 1.00 0.27 C ATOM 822 CG HIS A 73 5.964 -3.627 -3.444 1.00 0.28 C ATOM 823 ND1 HIS A 73 7.109 -3.542 -2.684 1.00 0.33 N ATOM 824 CD2 HIS A 73 5.320 -4.744 -3.022 1.00 0.28 C ATOM 825 CE1 HIS A 73 7.159 -4.558 -1.843 1.00 0.35 C ATOM 826 NE2 HIS A 73 6.084 -5.303 -2.028 1.00 0.31 N ATOM 0 H HIS A 73 3.173 -2.633 -4.066 1.00 0.17 H new ATOM 0 HA HIS A 73 5.262 -1.131 -3.036 1.00 0.23 H new ATOM 0 HB2 HIS A 73 5.009 -3.138 -5.269 1.00 0.27 H new ATOM 0 HB3 HIS A 73 6.538 -2.321 -5.009 1.00 0.27 H new ATOM 0 HD1 HIS A 73 7.811 -2.806 -2.759 1.00 0.33 H new ATOM 0 HD2 HIS A 73 4.381 -5.123 -3.398 1.00 0.28 H new ATOM 0 HE1 HIS A 73 7.944 -4.748 -1.126 1.00 0.35 H new ATOM 834 N LYS A 74 4.431 -0.365 -6.158 1.00 0.23 N ATOM 835 CA LYS A 74 4.513 0.644 -7.205 1.00 0.28 C ATOM 836 C LYS A 74 4.025 1.997 -6.709 1.00 0.31 C ATOM 837 O LYS A 74 4.661 3.025 -6.952 1.00 0.54 O ATOM 838 CB LYS A 74 3.689 0.200 -8.415 1.00 0.37 C ATOM 839 CG LYS A 74 4.374 -0.873 -9.246 1.00 0.58 C ATOM 840 CD LYS A 74 3.641 -2.202 -9.183 1.00 0.64 C ATOM 841 CE LYS A 74 3.018 -2.553 -10.525 1.00 1.29 C ATOM 842 NZ LYS A 74 4.050 -2.838 -11.561 1.00 1.78 N ATOM 0 H LYS A 74 3.837 -1.160 -6.393 1.00 0.23 H new ATOM 0 HA LYS A 74 5.558 0.751 -7.495 1.00 0.28 H new ATOM 0 HB2 LYS A 74 2.725 -0.176 -8.072 1.00 0.37 H new ATOM 0 HB3 LYS A 74 3.487 1.065 -9.046 1.00 0.37 H new ATOM 0 HG2 LYS A 74 4.436 -0.543 -10.283 1.00 0.58 H new ATOM 0 HG3 LYS A 74 5.396 -1.007 -8.892 1.00 0.58 H new ATOM 0 HD2 LYS A 74 4.334 -2.988 -8.885 1.00 0.64 H new ATOM 0 HD3 LYS A 74 2.864 -2.156 -8.420 1.00 0.64 H new ATOM 0 HE2 LYS A 74 2.371 -3.423 -10.408 1.00 1.29 H new ATOM 0 HE3 LYS A 74 2.387 -1.729 -10.859 1.00 1.29 H new ATOM 0 HZ1 LYS A 74 3.623 -3.387 -12.335 1.00 1.78 H new ATOM 0 HZ2 LYS A 74 4.422 -1.942 -11.936 1.00 1.78 H new ATOM 0 HZ3 LYS A 74 4.826 -3.384 -11.136 1.00 1.78 H new ATOM 856 N VAL A 75 2.903 1.990 -6.010 1.00 0.21 N ATOM 857 CA VAL A 75 2.336 3.218 -5.473 1.00 0.21 C ATOM 858 C VAL A 75 3.256 3.800 -4.411 1.00 0.21 C ATOM 859 O VAL A 75 3.705 4.940 -4.519 1.00 0.29 O ATOM 860 CB VAL A 75 0.943 2.967 -4.879 1.00 0.20 C ATOM 861 CG1 VAL A 75 0.332 4.259 -4.353 1.00 0.24 C ATOM 862 CG2 VAL A 75 0.061 2.335 -5.936 1.00 0.21 C ATOM 0 H VAL A 75 2.366 1.149 -5.800 1.00 0.21 H new ATOM 0 HA VAL A 75 2.237 3.931 -6.291 1.00 0.21 H new ATOM 0 HB VAL A 75 1.030 2.286 -4.032 1.00 0.20 H new ATOM 0 HG11 VAL A 75 -0.654 4.052 -3.938 1.00 0.24 H new ATOM 0 HG12 VAL A 75 0.973 4.675 -3.576 1.00 0.24 H new ATOM 0 HG13 VAL A 75 0.239 4.976 -5.169 1.00 0.24 H new ATOM 0 HG21 VAL A 75 -0.931 2.154 -5.521 1.00 0.21 H new ATOM 0 HG22 VAL A 75 -0.020 3.006 -6.791 1.00 0.21 H new ATOM 0 HG23 VAL A 75 0.498 1.390 -6.257 1.00 0.21 H new ATOM 872 N ALA A 76 3.534 3.004 -3.382 1.00 0.14 N ATOM 873 CA ALA A 76 4.408 3.427 -2.296 1.00 0.16 C ATOM 874 C ALA A 76 5.660 4.101 -2.838 1.00 0.19 C ATOM 875 O ALA A 76 6.063 5.162 -2.363 1.00 0.24 O ATOM 876 CB ALA A 76 4.769 2.243 -1.420 1.00 0.16 C ATOM 0 H ALA A 76 3.164 2.059 -3.279 1.00 0.14 H new ATOM 0 HA ALA A 76 3.873 4.156 -1.688 1.00 0.16 H new ATOM 0 HB1 ALA A 76 5.422 2.574 -0.613 1.00 0.16 H new ATOM 0 HB2 ALA A 76 3.861 1.812 -0.998 1.00 0.16 H new ATOM 0 HB3 ALA A 76 5.284 1.491 -2.018 1.00 0.16 H new ATOM 882 N TRP A 77 6.257 3.486 -3.850 1.00 0.18 N ATOM 883 CA TRP A 77 7.448 4.050 -4.468 1.00 0.23 C ATOM 884 C TRP A 77 7.121 5.423 -5.032 1.00 0.26 C ATOM 885 O TRP A 77 7.887 6.367 -4.871 1.00 0.30 O ATOM 886 CB TRP A 77 7.986 3.134 -5.563 1.00 0.26 C ATOM 887 CG TRP A 77 9.044 2.200 -5.069 1.00 0.25 C ATOM 888 CD1 TRP A 77 8.944 0.853 -4.970 1.00 0.32 C ATOM 889 CD2 TRP A 77 10.353 2.545 -4.598 1.00 0.29 C ATOM 890 NE1 TRP A 77 10.110 0.323 -4.475 1.00 0.32 N ATOM 891 CE2 TRP A 77 10.993 1.343 -4.237 1.00 0.30 C ATOM 892 CE3 TRP A 77 11.049 3.748 -4.449 1.00 0.43 C ATOM 893 CZ2 TRP A 77 12.291 1.311 -3.735 1.00 0.38 C ATOM 894 CZ3 TRP A 77 12.338 3.714 -3.951 1.00 0.54 C ATOM 895 CH2 TRP A 77 12.947 2.503 -3.599 1.00 0.50 C ATOM 0 H TRP A 77 5.940 2.606 -4.257 1.00 0.18 H new ATOM 0 HA TRP A 77 8.225 4.147 -3.710 1.00 0.23 H new ATOM 0 HB2 TRP A 77 7.163 2.555 -5.982 1.00 0.26 H new ATOM 0 HB3 TRP A 77 8.393 3.742 -6.371 1.00 0.26 H new ATOM 0 HD1 TRP A 77 8.071 0.278 -5.242 1.00 0.32 H new ATOM 0 HE1 TRP A 77 10.289 -0.668 -4.311 1.00 0.32 H new ATOM 0 HE3 TRP A 77 10.588 4.687 -4.718 1.00 0.43 H new ATOM 0 HZ2 TRP A 77 12.763 0.378 -3.463 1.00 0.38 H new ATOM 0 HZ3 TRP A 77 12.885 4.637 -3.831 1.00 0.54 H new ATOM 0 HH2 TRP A 77 13.955 2.511 -3.212 1.00 0.50 H new ATOM 906 N ALA A 78 5.958 5.532 -5.673 1.00 0.24 N ATOM 907 CA ALA A 78 5.519 6.803 -6.234 1.00 0.27 C ATOM 908 C ALA A 78 5.636 7.900 -5.182 1.00 0.29 C ATOM 909 O ALA A 78 6.155 8.982 -5.450 1.00 0.39 O ATOM 910 CB ALA A 78 4.090 6.694 -6.746 1.00 0.27 C ATOM 0 H ALA A 78 5.308 4.759 -5.815 1.00 0.24 H new ATOM 0 HA ALA A 78 6.160 7.059 -7.078 1.00 0.27 H new ATOM 0 HB1 ALA A 78 3.778 7.652 -7.162 1.00 0.27 H new ATOM 0 HB2 ALA A 78 4.038 5.929 -7.520 1.00 0.27 H new ATOM 0 HB3 ALA A 78 3.428 6.423 -5.923 1.00 0.27 H new ATOM 916 N ALA A 79 5.183 7.589 -3.970 1.00 0.24 N ATOM 917 CA ALA A 79 5.266 8.518 -2.859 1.00 0.24 C ATOM 918 C ALA A 79 6.729 8.790 -2.555 1.00 0.25 C ATOM 919 O ALA A 79 7.143 9.935 -2.382 1.00 0.32 O ATOM 920 CB ALA A 79 4.554 7.943 -1.647 1.00 0.23 C ATOM 0 H ALA A 79 4.753 6.694 -3.737 1.00 0.24 H new ATOM 0 HA ALA A 79 4.777 9.457 -3.119 1.00 0.24 H new ATOM 0 HB1 ALA A 79 4.621 8.647 -0.818 1.00 0.23 H new ATOM 0 HB2 ALA A 79 3.506 7.768 -1.890 1.00 0.23 H new ATOM 0 HB3 ALA A 79 5.023 7.001 -1.362 1.00 0.23 H new ATOM 926 N VAL A 80 7.510 7.715 -2.512 1.00 0.21 N ATOM 927 CA VAL A 80 8.929 7.811 -2.253 1.00 0.22 C ATOM 928 C VAL A 80 9.607 8.666 -3.322 1.00 0.26 C ATOM 929 O VAL A 80 10.303 9.622 -3.000 1.00 0.31 O ATOM 930 CB VAL A 80 9.571 6.409 -2.188 1.00 0.19 C ATOM 931 CG1 VAL A 80 11.079 6.516 -2.053 1.00 0.19 C ATOM 932 CG2 VAL A 80 8.990 5.628 -1.021 1.00 0.20 C ATOM 0 H VAL A 80 7.173 6.763 -2.655 1.00 0.21 H new ATOM 0 HA VAL A 80 9.070 8.291 -1.285 1.00 0.22 H new ATOM 0 HB VAL A 80 9.349 5.880 -3.115 1.00 0.19 H new ATOM 0 HG11 VAL A 80 11.512 5.517 -2.009 1.00 0.19 H new ATOM 0 HG12 VAL A 80 11.484 7.050 -2.913 1.00 0.19 H new ATOM 0 HG13 VAL A 80 11.325 7.059 -1.140 1.00 0.19 H new ATOM 0 HG21 VAL A 80 9.447 4.639 -0.981 1.00 0.20 H new ATOM 0 HG22 VAL A 80 9.192 6.159 -0.091 1.00 0.20 H new ATOM 0 HG23 VAL A 80 7.913 5.524 -1.153 1.00 0.20 H new ATOM 942 N LYS A 81 9.400 8.335 -4.592 1.00 0.25 N ATOM 943 CA LYS A 81 9.999 9.098 -5.682 1.00 0.31 C ATOM 944 C LYS A 81 9.505 10.546 -5.683 1.00 0.40 C ATOM 945 O LYS A 81 10.100 11.412 -6.325 1.00 0.66 O ATOM 946 CB LYS A 81 9.678 8.443 -7.024 1.00 0.36 C ATOM 947 CG LYS A 81 10.071 6.975 -7.095 1.00 0.45 C ATOM 948 CD LYS A 81 10.264 6.518 -8.531 1.00 0.73 C ATOM 949 CE LYS A 81 10.248 5.001 -8.637 1.00 0.68 C ATOM 950 NZ LYS A 81 10.324 4.539 -10.052 1.00 1.55 N ATOM 0 H LYS A 81 8.825 7.548 -4.892 1.00 0.25 H new ATOM 0 HA LYS A 81 11.078 9.104 -5.531 1.00 0.31 H new ATOM 0 HB2 LYS A 81 8.609 8.534 -7.217 1.00 0.36 H new ATOM 0 HB3 LYS A 81 10.192 8.987 -7.816 1.00 0.36 H new ATOM 0 HG2 LYS A 81 10.993 6.817 -6.535 1.00 0.45 H new ATOM 0 HG3 LYS A 81 9.301 6.368 -6.619 1.00 0.45 H new ATOM 0 HD2 LYS A 81 9.476 6.936 -9.157 1.00 0.73 H new ATOM 0 HD3 LYS A 81 11.211 6.901 -8.912 1.00 0.73 H new ATOM 0 HE2 LYS A 81 11.087 4.590 -8.076 1.00 0.68 H new ATOM 0 HE3 LYS A 81 9.338 4.615 -8.178 1.00 0.68 H new ATOM 0 HZ1 LYS A 81 10.310 3.499 -10.079 1.00 1.55 H new ATOM 0 HZ2 LYS A 81 9.510 4.910 -10.582 1.00 1.55 H new ATOM 0 HZ3 LYS A 81 11.205 4.885 -10.483 1.00 1.55 H new ATOM 964 N HIS A 82 8.420 10.803 -4.957 1.00 0.32 N ATOM 965 CA HIS A 82 7.853 12.146 -4.873 1.00 0.37 C ATOM 966 C HIS A 82 8.550 12.957 -3.786 1.00 0.61 C ATOM 967 O HIS A 82 8.968 14.093 -4.011 1.00 1.20 O ATOM 968 CB HIS A 82 6.352 12.066 -4.580 1.00 0.54 C ATOM 969 CG HIS A 82 5.605 13.316 -4.925 1.00 0.67 C ATOM 970 ND1 HIS A 82 4.932 13.487 -6.115 1.00 1.21 N ATOM 971 CD2 HIS A 82 5.420 14.461 -4.224 1.00 1.16 C ATOM 972 CE1 HIS A 82 4.365 14.680 -6.135 1.00 1.10 C ATOM 973 NE2 HIS A 82 4.646 15.292 -4.998 1.00 1.00 N ATOM 0 H HIS A 82 7.916 10.099 -4.418 1.00 0.32 H new ATOM 0 HA HIS A 82 8.005 12.644 -5.831 1.00 0.37 H new ATOM 0 HB2 HIS A 82 5.926 11.233 -5.138 1.00 0.54 H new ATOM 0 HB3 HIS A 82 6.208 11.848 -3.522 1.00 0.54 H new ATOM 0 HD2 HIS A 82 5.808 14.680 -3.240 1.00 1.16 H new ATOM 0 HE1 HIS A 82 3.773 15.086 -6.942 1.00 1.10 H new ATOM 0 HE2 HIS A 82 4.338 16.229 -4.737 1.00 1.00 H new ATOM 981 N GLU A 83 8.670 12.360 -2.605 1.00 0.36 N ATOM 982 CA GLU A 83 9.315 13.008 -1.466 1.00 0.48 C ATOM 983 C GLU A 83 10.795 12.650 -1.395 1.00 0.45 C ATOM 984 O GLU A 83 11.542 13.227 -0.612 1.00 0.86 O ATOM 985 CB GLU A 83 8.617 12.599 -0.168 1.00 0.65 C ATOM 986 CG GLU A 83 7.139 12.302 -0.347 1.00 0.70 C ATOM 987 CD GLU A 83 6.279 12.867 0.767 1.00 0.99 C ATOM 988 OE1 GLU A 83 6.577 13.984 1.239 1.00 1.20 O ATOM 989 OE2 GLU A 83 5.310 12.190 1.170 1.00 1.34 O ATOM 0 H GLU A 83 8.326 11.420 -2.410 1.00 0.36 H new ATOM 0 HA GLU A 83 9.232 14.087 -1.598 1.00 0.48 H new ATOM 0 HB2 GLU A 83 9.111 11.717 0.239 1.00 0.65 H new ATOM 0 HB3 GLU A 83 8.734 13.397 0.566 1.00 0.65 H new ATOM 0 HG2 GLU A 83 6.805 12.713 -1.300 1.00 0.70 H new ATOM 0 HG3 GLU A 83 6.995 11.223 -0.397 1.00 0.70 H new ATOM 996 N TYR A 84 11.197 11.674 -2.198 1.00 0.32 N ATOM 997 CA TYR A 84 12.580 11.209 -2.218 1.00 0.35 C ATOM 998 C TYR A 84 13.102 11.039 -3.642 1.00 0.39 C ATOM 999 O TYR A 84 12.355 10.693 -4.557 1.00 0.45 O ATOM 1000 CB TYR A 84 12.703 9.894 -1.443 1.00 0.30 C ATOM 1001 CG TYR A 84 12.652 10.090 0.052 1.00 0.26 C ATOM 1002 CD1 TYR A 84 11.439 10.224 0.709 1.00 0.29 C ATOM 1003 CD2 TYR A 84 13.817 10.167 0.801 1.00 0.36 C ATOM 1004 CE1 TYR A 84 11.388 10.424 2.074 1.00 0.32 C ATOM 1005 CE2 TYR A 84 13.774 10.373 2.167 1.00 0.36 C ATOM 1006 CZ TYR A 84 12.558 10.502 2.795 1.00 0.29 C ATOM 1007 OH TYR A 84 12.512 10.706 4.153 1.00 0.36 O ATOM 0 H TYR A 84 10.582 11.185 -2.848 1.00 0.32 H new ATOM 0 HA TYR A 84 13.194 11.970 -1.735 1.00 0.35 H new ATOM 0 HB2 TYR A 84 11.899 9.223 -1.745 1.00 0.30 H new ATOM 0 HB3 TYR A 84 13.641 9.407 -1.709 1.00 0.30 H new ATOM 0 HD1 TYR A 84 10.520 10.171 0.145 1.00 0.29 H new ATOM 0 HD2 TYR A 84 14.773 10.064 0.309 1.00 0.36 H new ATOM 0 HE1 TYR A 84 10.435 10.519 2.574 1.00 0.32 H new ATOM 0 HE2 TYR A 84 14.689 10.432 2.737 1.00 0.36 H new ATOM 0 HH TYR A 84 13.424 10.735 4.511 1.00 0.36 H new ATOM 1017 N ALA A 85 14.396 11.290 -3.808 1.00 0.44 N ATOM 1018 CA ALA A 85 15.049 11.175 -5.106 1.00 0.51 C ATOM 1019 C ALA A 85 16.220 10.201 -5.055 1.00 0.64 C ATOM 1020 O ALA A 85 16.924 10.119 -4.051 1.00 0.68 O ATOM 1021 CB ALA A 85 15.537 12.541 -5.570 1.00 0.52 C ATOM 0 H ALA A 85 15.018 11.577 -3.052 1.00 0.44 H new ATOM 0 HA ALA A 85 14.316 10.790 -5.815 1.00 0.51 H new ATOM 0 HB1 ALA A 85 16.023 12.443 -6.541 1.00 0.52 H new ATOM 0 HB2 ALA A 85 14.689 13.220 -5.656 1.00 0.52 H new ATOM 0 HB3 ALA A 85 16.249 12.938 -4.846 1.00 0.52 H new ATOM 1027 N LYS A 86 16.450 9.491 -6.157 1.00 0.80 N ATOM 1028 CA LYS A 86 17.568 8.559 -6.238 1.00 1.00 C ATOM 1029 C LYS A 86 18.781 9.284 -6.801 1.00 1.41 C ATOM 1030 O LYS A 86 18.702 9.898 -7.866 1.00 1.94 O ATOM 1031 CB LYS A 86 17.222 7.356 -7.119 1.00 1.31 C ATOM 1032 CG LYS A 86 18.139 6.160 -6.904 1.00 1.31 C ATOM 1033 CD LYS A 86 17.690 4.960 -7.718 1.00 1.52 C ATOM 1034 CE LYS A 86 18.211 5.024 -9.145 1.00 2.11 C ATOM 1035 NZ LYS A 86 19.289 4.025 -9.387 1.00 3.09 N ATOM 0 H LYS A 86 15.880 9.544 -7.001 1.00 0.80 H new ATOM 0 HA LYS A 86 17.788 8.188 -5.237 1.00 1.00 H new ATOM 0 HB2 LYS A 86 16.193 7.055 -6.921 1.00 1.31 H new ATOM 0 HB3 LYS A 86 17.270 7.657 -8.166 1.00 1.31 H new ATOM 0 HG2 LYS A 86 19.159 6.428 -7.181 1.00 1.31 H new ATOM 0 HG3 LYS A 86 18.155 5.898 -5.846 1.00 1.31 H new ATOM 0 HD2 LYS A 86 18.042 4.045 -7.242 1.00 1.52 H new ATOM 0 HD3 LYS A 86 16.601 4.914 -7.729 1.00 1.52 H new ATOM 0 HE2 LYS A 86 17.390 4.848 -9.840 1.00 2.11 H new ATOM 0 HE3 LYS A 86 18.591 6.025 -9.348 1.00 2.11 H new ATOM 0 HZ1 LYS A 86 19.315 3.780 -10.397 1.00 3.09 H new ATOM 0 HZ2 LYS A 86 20.205 4.428 -9.104 1.00 3.09 H new ATOM 0 HZ3 LYS A 86 19.100 3.168 -8.828 1.00 3.09 H new ATOM 1049 N GLY A 87 19.899 9.225 -6.091 1.00 1.29 N ATOM 1050 CA GLY A 87 21.094 9.900 -6.557 1.00 1.77 C ATOM 1051 C GLY A 87 21.754 9.147 -7.687 1.00 2.25 C ATOM 1052 O GLY A 87 21.159 8.228 -8.249 1.00 2.39 O ATOM 0 H GLY A 87 20.000 8.726 -5.207 1.00 1.29 H new ATOM 0 HA2 GLY A 87 20.838 10.906 -6.890 1.00 1.77 H new ATOM 0 HA3 GLY A 87 21.797 10.007 -5.731 1.00 1.77 H new ATOM 1056 N ASP A 88 22.979 9.527 -8.039 1.00 2.65 N ATOM 1057 CA ASP A 88 23.694 8.866 -9.124 1.00 3.15 C ATOM 1058 C ASP A 88 24.064 7.425 -8.773 1.00 2.99 C ATOM 1059 O ASP A 88 25.036 6.886 -9.303 1.00 3.40 O ATOM 1060 CB ASP A 88 24.955 9.656 -9.484 1.00 3.64 C ATOM 1061 CG ASP A 88 25.966 9.682 -8.356 1.00 3.89 C ATOM 1062 OD1 ASP A 88 25.548 9.774 -7.183 1.00 4.11 O ATOM 1063 OD2 ASP A 88 27.180 9.609 -8.644 1.00 4.30 O ATOM 0 H ASP A 88 23.494 10.285 -7.591 1.00 2.65 H new ATOM 0 HA ASP A 88 23.025 8.835 -9.984 1.00 3.15 H new ATOM 0 HB2 ASP A 88 25.415 9.217 -10.369 1.00 3.64 H new ATOM 0 HB3 ASP A 88 24.678 10.678 -9.743 1.00 3.64 H new ATOM 1068 N ASP A 89 23.280 6.788 -7.903 1.00 2.50 N ATOM 1069 CA ASP A 89 23.518 5.410 -7.521 1.00 2.33 C ATOM 1070 C ASP A 89 22.172 4.727 -7.313 1.00 1.98 C ATOM 1071 O ASP A 89 21.162 5.168 -7.863 1.00 1.80 O ATOM 1072 CB ASP A 89 24.362 5.344 -6.243 1.00 2.17 C ATOM 1073 CG ASP A 89 25.507 6.337 -6.251 1.00 2.86 C ATOM 1074 OD1 ASP A 89 25.268 7.521 -5.936 1.00 3.11 O ATOM 1075 OD2 ASP A 89 26.645 5.931 -6.571 1.00 3.51 O ATOM 0 H ASP A 89 22.471 7.214 -7.451 1.00 2.50 H new ATOM 0 HA ASP A 89 24.072 4.898 -8.308 1.00 2.33 H new ATOM 0 HB2 ASP A 89 23.724 5.537 -5.380 1.00 2.17 H new ATOM 0 HB3 ASP A 89 24.760 4.336 -6.126 1.00 2.17 H new ATOM 1080 N ASP A 90 22.140 3.668 -6.521 1.00 2.01 N ATOM 1081 CA ASP A 90 20.891 2.971 -6.259 1.00 1.83 C ATOM 1082 C ASP A 90 20.380 3.305 -4.868 1.00 1.46 C ATOM 1083 O ASP A 90 19.810 2.463 -4.180 1.00 1.56 O ATOM 1084 CB ASP A 90 21.069 1.460 -6.419 1.00 2.05 C ATOM 1085 CG ASP A 90 20.240 0.897 -7.557 1.00 2.47 C ATOM 1086 OD1 ASP A 90 19.159 1.458 -7.838 1.00 2.68 O ATOM 1087 OD2 ASP A 90 20.668 -0.103 -8.168 1.00 2.98 O ATOM 0 H ASP A 90 22.956 3.275 -6.052 1.00 2.01 H new ATOM 0 HA ASP A 90 20.153 3.304 -6.988 1.00 1.83 H new ATOM 0 HB2 ASP A 90 22.121 1.238 -6.595 1.00 2.05 H new ATOM 0 HB3 ASP A 90 20.790 0.964 -5.490 1.00 2.05 H new ATOM 1092 N LYS A 91 20.577 4.557 -4.474 1.00 1.26 N ATOM 1093 CA LYS A 91 20.131 5.042 -3.178 1.00 0.94 C ATOM 1094 C LYS A 91 19.291 6.297 -3.354 1.00 0.97 C ATOM 1095 O LYS A 91 19.370 6.962 -4.386 1.00 1.41 O ATOM 1096 CB LYS A 91 21.331 5.340 -2.292 1.00 1.05 C ATOM 1097 CG LYS A 91 21.749 4.171 -1.426 1.00 0.97 C ATOM 1098 CD LYS A 91 23.116 4.401 -0.796 1.00 1.26 C ATOM 1099 CE LYS A 91 24.159 3.439 -1.348 1.00 1.48 C ATOM 1100 NZ LYS A 91 24.844 2.681 -0.265 1.00 2.02 N ATOM 0 H LYS A 91 21.049 5.260 -5.042 1.00 1.26 H new ATOM 0 HA LYS A 91 19.523 4.272 -2.703 1.00 0.94 H new ATOM 0 HB2 LYS A 91 22.172 5.635 -2.920 1.00 1.05 H new ATOM 0 HB3 LYS A 91 21.097 6.191 -1.652 1.00 1.05 H new ATOM 0 HG2 LYS A 91 21.008 4.015 -0.642 1.00 0.97 H new ATOM 0 HG3 LYS A 91 21.773 3.262 -2.027 1.00 0.97 H new ATOM 0 HD2 LYS A 91 23.434 5.427 -0.980 1.00 1.26 H new ATOM 0 HD3 LYS A 91 23.044 4.279 0.285 1.00 1.26 H new ATOM 0 HE2 LYS A 91 23.681 2.740 -2.034 1.00 1.48 H new ATOM 0 HE3 LYS A 91 24.898 3.996 -1.924 1.00 1.48 H new ATOM 0 HZ1 LYS A 91 25.546 2.037 -0.682 1.00 2.02 H new ATOM 0 HZ2 LYS A 91 25.322 3.346 0.376 1.00 2.02 H new ATOM 0 HZ3 LYS A 91 24.143 2.129 0.269 1.00 2.02 H new ATOM 1114 N TRP A 92 18.473 6.608 -2.360 1.00 0.52 N ATOM 1115 CA TRP A 92 17.606 7.780 -2.446 1.00 0.45 C ATOM 1116 C TRP A 92 17.803 8.754 -1.285 1.00 0.43 C ATOM 1117 O TRP A 92 18.327 8.400 -0.230 1.00 0.52 O ATOM 1118 CB TRP A 92 16.139 7.349 -2.498 1.00 0.42 C ATOM 1119 CG TRP A 92 15.848 6.337 -3.566 1.00 0.49 C ATOM 1120 CD1 TRP A 92 16.281 5.045 -3.606 1.00 0.60 C ATOM 1121 CD2 TRP A 92 15.060 6.533 -4.744 1.00 0.53 C ATOM 1122 NE1 TRP A 92 15.811 4.422 -4.736 1.00 0.72 N ATOM 1123 CE2 TRP A 92 15.057 5.316 -5.450 1.00 0.68 C ATOM 1124 CE3 TRP A 92 14.353 7.619 -5.269 1.00 0.52 C ATOM 1125 CZ2 TRP A 92 14.377 5.154 -6.655 1.00 0.79 C ATOM 1126 CZ3 TRP A 92 13.678 7.456 -6.465 1.00 0.62 C ATOM 1127 CH2 TRP A 92 13.694 6.233 -7.147 1.00 0.75 C ATOM 0 H TRP A 92 18.389 6.075 -1.494 1.00 0.52 H new ATOM 0 HA TRP A 92 17.882 8.302 -3.362 1.00 0.45 H new ATOM 0 HB2 TRP A 92 15.856 6.935 -1.530 1.00 0.42 H new ATOM 0 HB3 TRP A 92 15.516 8.228 -2.663 1.00 0.42 H new ATOM 0 HD1 TRP A 92 16.904 4.579 -2.857 1.00 0.60 H new ATOM 0 HE1 TRP A 92 15.993 3.454 -5.000 1.00 0.72 H new ATOM 0 HE3 TRP A 92 14.334 8.566 -4.751 1.00 0.52 H new ATOM 0 HZ2 TRP A 92 14.388 4.211 -7.182 1.00 0.79 H new ATOM 0 HZ3 TRP A 92 13.128 8.287 -6.881 1.00 0.62 H new ATOM 0 HH2 TRP A 92 13.157 6.140 -8.079 1.00 0.75 H new ATOM 1138 N HIS A 93 17.346 9.986 -1.508 1.00 0.40 N ATOM 1139 CA HIS A 93 17.415 11.057 -0.517 1.00 0.48 C ATOM 1140 C HIS A 93 16.146 11.902 -0.614 1.00 0.48 C ATOM 1141 O HIS A 93 15.658 12.157 -1.714 1.00 0.46 O ATOM 1142 CB HIS A 93 18.655 11.924 -0.746 1.00 0.62 C ATOM 1143 CG HIS A 93 18.749 12.487 -2.132 1.00 0.75 C ATOM 1144 ND1 HIS A 93 18.689 13.836 -2.403 1.00 1.11 N ATOM 1145 CD2 HIS A 93 18.903 11.872 -3.330 1.00 0.83 C ATOM 1146 CE1 HIS A 93 18.802 14.031 -3.704 1.00 1.15 C ATOM 1147 NE2 HIS A 93 18.933 12.854 -4.289 1.00 0.95 N ATOM 0 H HIS A 93 16.915 10.270 -2.388 1.00 0.40 H new ATOM 0 HA HIS A 93 17.491 10.624 0.481 1.00 0.48 H new ATOM 0 HB2 HIS A 93 18.651 12.745 -0.029 1.00 0.62 H new ATOM 0 HB3 HIS A 93 19.546 11.329 -0.544 1.00 0.62 H new ATOM 0 HD2 HIS A 93 18.986 10.809 -3.499 1.00 0.83 H new ATOM 0 HE1 HIS A 93 18.789 14.988 -4.204 1.00 1.15 H new ATOM 0 HE2 HIS A 93 19.039 12.700 -5.292 1.00 0.95 H new ATOM 1155 N LYS A 94 15.585 12.302 0.525 1.00 0.49 N ATOM 1156 CA LYS A 94 14.342 13.073 0.511 1.00 0.48 C ATOM 1157 C LYS A 94 14.444 14.347 -0.305 1.00 0.49 C ATOM 1158 O LYS A 94 15.296 15.202 -0.069 1.00 0.51 O ATOM 1159 CB LYS A 94 13.854 13.425 1.912 1.00 0.58 C ATOM 1160 CG LYS A 94 12.350 13.680 1.947 1.00 0.57 C ATOM 1161 CD LYS A 94 11.874 14.085 3.332 1.00 0.75 C ATOM 1162 CE LYS A 94 10.360 14.233 3.375 1.00 0.86 C ATOM 1163 NZ LYS A 94 9.937 15.334 4.285 1.00 0.93 N ATOM 0 H LYS A 94 15.962 12.110 1.453 1.00 0.49 H new ATOM 0 HA LYS A 94 13.617 12.412 0.037 1.00 0.48 H new ATOM 0 HB2 LYS A 94 14.100 12.613 2.596 1.00 0.58 H new ATOM 0 HB3 LYS A 94 14.380 14.311 2.267 1.00 0.58 H new ATOM 0 HG2 LYS A 94 12.098 14.465 1.233 1.00 0.57 H new ATOM 0 HG3 LYS A 94 11.822 12.780 1.631 1.00 0.57 H new ATOM 0 HD2 LYS A 94 12.189 13.338 4.060 1.00 0.75 H new ATOM 0 HD3 LYS A 94 12.342 15.027 3.619 1.00 0.75 H new ATOM 0 HE2 LYS A 94 9.985 14.428 2.370 1.00 0.86 H new ATOM 0 HE3 LYS A 94 9.912 13.296 3.706 1.00 0.86 H new ATOM 0 HZ1 LYS A 94 9.020 15.096 4.715 1.00 0.93 H new ATOM 0 HZ2 LYS A 94 10.649 15.459 5.033 1.00 0.93 H new ATOM 0 HZ3 LYS A 94 9.846 16.217 3.743 1.00 0.93 H new ATOM 1177 N LYS A 95 13.528 14.460 -1.250 1.00 0.52 N ATOM 1178 CA LYS A 95 13.431 15.612 -2.112 1.00 0.58 C ATOM 1179 C LYS A 95 12.672 16.725 -1.390 1.00 0.68 C ATOM 1180 O LYS A 95 13.272 17.647 -0.836 1.00 0.93 O ATOM 1181 CB LYS A 95 12.711 15.226 -3.398 1.00 0.56 C ATOM 1182 CG LYS A 95 13.614 14.570 -4.423 1.00 0.56 C ATOM 1183 CD LYS A 95 14.307 15.600 -5.301 1.00 0.65 C ATOM 1184 CE LYS A 95 13.627 15.722 -6.655 1.00 0.96 C ATOM 1185 NZ LYS A 95 14.136 16.886 -7.429 1.00 1.87 N ATOM 0 H LYS A 95 12.826 13.744 -1.438 1.00 0.52 H new ATOM 0 HA LYS A 95 14.429 15.971 -2.362 1.00 0.58 H new ATOM 0 HB2 LYS A 95 11.894 14.546 -3.157 1.00 0.56 H new ATOM 0 HB3 LYS A 95 12.265 16.118 -3.837 1.00 0.56 H new ATOM 0 HG2 LYS A 95 14.362 13.963 -3.914 1.00 0.56 H new ATOM 0 HG3 LYS A 95 13.027 13.895 -5.047 1.00 0.56 H new ATOM 0 HD2 LYS A 95 14.302 16.569 -4.801 1.00 0.65 H new ATOM 0 HD3 LYS A 95 15.351 15.318 -5.440 1.00 0.65 H new ATOM 0 HE2 LYS A 95 13.789 14.808 -7.226 1.00 0.96 H new ATOM 0 HE3 LYS A 95 12.551 15.823 -6.513 1.00 0.96 H new ATOM 0 HZ1 LYS A 95 13.647 16.934 -8.346 1.00 1.87 H new ATOM 0 HZ2 LYS A 95 13.959 17.761 -6.896 1.00 1.87 H new ATOM 0 HZ3 LYS A 95 15.158 16.778 -7.587 1.00 1.87 H new ATOM 1199 N SER A 96 11.346 16.620 -1.399 1.00 0.74 N ATOM 1200 CA SER A 96 10.490 17.604 -0.744 1.00 0.87 C ATOM 1201 C SER A 96 10.738 17.620 0.761 1.00 0.86 C ATOM 1202 O SER A 96 10.176 16.750 1.461 1.00 1.19 O ATOM 1203 CB SER A 96 9.018 17.300 -1.025 1.00 1.27 C ATOM 1204 OG SER A 96 8.272 18.495 -1.184 1.00 1.84 O ATOM 1205 OXT SER A 96 11.490 18.500 1.229 1.00 1.65 O ATOM 0 H SER A 96 10.840 15.861 -1.854 1.00 0.74 H new ATOM 0 HA SER A 96 10.733 18.587 -1.147 1.00 0.87 H new ATOM 0 HB2 SER A 96 8.934 16.693 -1.926 1.00 1.27 H new ATOM 0 HB3 SER A 96 8.602 16.714 -0.206 1.00 1.27 H new ATOM 0 HG SER A 96 7.334 18.274 -1.364 1.00 1.84 H new TER 1211 SER A 96