USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 359 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 17 THR OG1 : rot 180:sc= 0.0379 USER MOD Set 1.2: A 33 ASN : amide:sc= -0.256 K(o=0.13,f=-6.2!) USER MOD Set 1.3: A 36 ASN : amide:sc= 0.35 K(o=0.13,f=-0.55) USER MOD Set 2.1: A 11 TYR OH : rot -2:sc= -3.41! USER MOD Set 2.2: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.333 F(o=-1,f=-0.33) USER MOD Single : A 29 LYS NZ :NH3+ -152:sc= -0.333 (180deg=-2.74!) USER MOD Single : A 30 THR OG1 : rot 160:sc= 0.257 USER MOD Single : A 31 TYR OH : rot 150:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -4.5! C(o=-4.5!,f=-7.4!) USER MOD Single : A 44 SER OG : rot -114:sc= -1.43 USER MOD Single : A 45 ASN : amide:sc= -5.67! C(o=-5.7!,f=-6.5!) USER MOD Single : A 47 THR OG1 : rot -20:sc= 0.118 USER MOD Single : A 49 THR OG1 : rot 180:sc= -3.2! USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -12.2! C(o=-12!,f=-21!) USER MOD Single : A 55 LYS NZ :NH3+ 160:sc= -0.0117 (180deg=-0.12) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 3.488 4.958 -1.310 1.00 0.00 N ATOM 70 CA VAL A 6 4.119 3.745 -1.904 1.00 0.00 C ATOM 71 C VAL A 6 3.977 3.783 -3.429 1.00 0.00 C ATOM 72 O VAL A 6 3.059 4.375 -3.961 1.00 0.00 O ATOM 73 CB VAL A 6 3.425 2.500 -1.350 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.059 1.244 -1.952 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.580 2.469 0.172 1.00 0.00 C ATOM 0 HA VAL A 6 5.178 3.718 -1.648 1.00 0.00 H new ATOM 0 HB VAL A 6 2.367 2.529 -1.611 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.562 0.359 -1.555 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.950 1.265 -3.036 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.118 1.212 -1.694 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.086 1.583 0.570 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.639 2.441 0.429 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.126 3.361 0.602 1.00 0.00 H new ATOM 85 N ASP A 7 4.881 3.157 -4.136 1.00 0.00 N ATOM 86 CA ASP A 7 4.802 3.159 -5.623 1.00 0.00 C ATOM 87 C ASP A 7 3.791 2.106 -6.085 1.00 0.00 C ATOM 88 O ASP A 7 3.136 1.466 -5.286 1.00 0.00 O ATOM 89 CB ASP A 7 6.182 2.838 -6.199 1.00 0.00 C ATOM 90 CG ASP A 7 6.491 1.352 -6.000 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.995 0.789 -5.038 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.216 0.804 -6.813 1.00 0.00 O ATOM 0 H ASP A 7 5.671 2.644 -3.745 1.00 0.00 H new ATOM 0 HA ASP A 7 4.480 4.140 -5.972 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.211 3.086 -7.260 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.942 3.446 -5.709 1.00 0.00 H new ATOM 97 N CYS A 8 3.652 1.925 -7.372 1.00 0.00 N ATOM 98 CA CYS A 8 2.678 0.920 -7.880 1.00 0.00 C ATOM 99 C CYS A 8 3.065 0.494 -9.298 1.00 0.00 C ATOM 100 O CYS A 8 2.249 0.489 -10.199 1.00 0.00 O ATOM 101 CB CYS A 8 1.285 1.543 -7.902 1.00 0.00 C ATOM 102 SG CYS A 8 0.532 1.374 -6.272 1.00 0.00 S ATOM 0 H CYS A 8 4.171 2.430 -8.091 1.00 0.00 H new ATOM 0 HA CYS A 8 2.684 0.046 -7.229 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.349 2.595 -8.179 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.666 1.053 -8.654 1.00 0.00 H new ATOM 107 N SER A 9 4.302 0.137 -9.506 1.00 0.00 N ATOM 108 CA SER A 9 4.735 -0.285 -10.867 1.00 0.00 C ATOM 109 C SER A 9 4.570 -1.799 -11.025 1.00 0.00 C ATOM 110 O SER A 9 4.804 -2.346 -12.085 1.00 0.00 O ATOM 111 CB SER A 9 6.204 0.089 -11.074 1.00 0.00 C ATOM 112 OG SER A 9 6.288 1.437 -11.517 1.00 0.00 O ATOM 0 H SER A 9 5.031 0.119 -8.793 1.00 0.00 H new ATOM 0 HA SER A 9 4.118 0.222 -11.609 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.757 -0.035 -10.143 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.661 -0.576 -11.807 1.00 0.00 H new ATOM 0 HG SER A 9 7.228 1.680 -11.649 1.00 0.00 H new ATOM 118 N GLU A 10 4.183 -2.486 -9.985 1.00 0.00 N ATOM 119 CA GLU A 10 4.027 -3.961 -10.093 1.00 0.00 C ATOM 120 C GLU A 10 2.706 -4.407 -9.457 1.00 0.00 C ATOM 121 O GLU A 10 2.675 -5.326 -8.664 1.00 0.00 O ATOM 122 CB GLU A 10 5.184 -4.638 -9.364 1.00 0.00 C ATOM 123 CG GLU A 10 6.512 -4.158 -9.951 1.00 0.00 C ATOM 124 CD GLU A 10 7.091 -3.052 -9.065 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.029 -3.196 -7.855 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.586 -2.080 -9.612 1.00 0.00 O ATOM 0 H GLU A 10 3.969 -2.090 -9.070 1.00 0.00 H new ATOM 0 HA GLU A 10 4.026 -4.242 -11.146 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.141 -4.407 -8.300 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.103 -5.721 -9.459 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.214 -4.989 -10.019 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.361 -3.785 -10.964 1.00 0.00 H new ATOM 133 N TYR A 11 1.614 -3.776 -9.796 1.00 0.00 N ATOM 134 CA TYR A 11 0.323 -4.181 -9.210 1.00 0.00 C ATOM 135 C TYR A 11 -0.774 -4.088 -10.286 1.00 0.00 C ATOM 136 O TYR A 11 -0.645 -3.349 -11.243 1.00 0.00 O ATOM 137 CB TYR A 11 0.017 -3.280 -8.015 1.00 0.00 C ATOM 138 CG TYR A 11 1.093 -3.505 -6.975 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.973 -4.555 -6.059 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.222 -2.676 -6.943 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.982 -4.777 -5.110 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.226 -2.894 -5.992 1.00 0.00 C ATOM 143 CZ TYR A 11 3.106 -3.945 -5.077 1.00 0.00 C ATOM 144 OH TYR A 11 4.099 -4.163 -4.144 1.00 0.00 O ATOM 0 H TYR A 11 1.569 -2.998 -10.454 1.00 0.00 H new ATOM 0 HA TYR A 11 0.365 -5.212 -8.860 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.005 -2.234 -8.321 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.965 -3.512 -7.604 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.103 -5.195 -6.082 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.318 -1.868 -7.653 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.891 -5.590 -4.405 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.093 -2.251 -5.965 1.00 0.00 H new ATOM 0 HH TYR A 11 3.846 -4.913 -3.566 1.00 0.00 H new ATOM 154 N PRO A 12 -1.796 -4.885 -10.112 1.00 0.00 N ATOM 155 CA PRO A 12 -1.918 -5.765 -8.941 1.00 0.00 C ATOM 156 C PRO A 12 -0.966 -6.964 -9.039 1.00 0.00 C ATOM 157 O PRO A 12 -0.822 -7.581 -10.076 1.00 0.00 O ATOM 158 CB PRO A 12 -3.375 -6.232 -8.985 1.00 0.00 C ATOM 159 CG PRO A 12 -3.829 -6.076 -10.457 1.00 0.00 C ATOM 160 CD PRO A 12 -2.904 -5.015 -11.082 1.00 0.00 C ATOM 0 HA PRO A 12 -1.659 -5.256 -8.013 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.463 -7.268 -8.657 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.997 -5.633 -8.319 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.751 -7.023 -10.991 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.872 -5.764 -10.512 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.542 -5.329 -12.061 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.423 -4.067 -11.223 1.00 0.00 H new ATOM 168 N LYS A 13 -0.313 -7.284 -7.955 1.00 0.00 N ATOM 169 CA LYS A 13 0.639 -8.430 -7.952 1.00 0.00 C ATOM 170 C LYS A 13 -0.123 -9.731 -7.681 1.00 0.00 C ATOM 171 O LYS A 13 -1.075 -9.742 -6.924 1.00 0.00 O ATOM 172 CB LYS A 13 1.672 -8.215 -6.844 1.00 0.00 C ATOM 173 CG LYS A 13 3.079 -8.225 -7.440 1.00 0.00 C ATOM 174 CD LYS A 13 4.089 -7.821 -6.364 1.00 0.00 C ATOM 175 CE LYS A 13 5.329 -7.221 -7.027 1.00 0.00 C ATOM 176 NZ LYS A 13 6.178 -6.566 -5.991 1.00 0.00 N ATOM 0 H LYS A 13 -0.400 -6.796 -7.064 1.00 0.00 H new ATOM 0 HA LYS A 13 1.136 -8.495 -8.920 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.487 -7.266 -6.341 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.580 -8.998 -6.091 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.317 -9.217 -7.823 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.134 -7.536 -8.283 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.641 -7.097 -5.684 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.367 -8.690 -5.767 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.895 -8.000 -7.537 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.034 -6.494 -7.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.022 -6.158 -6.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.635 -5.812 -5.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.470 -7.271 -5.285 1.00 0.00 H new ATOM 190 N PRO A 14 0.322 -10.796 -8.303 1.00 0.00 N ATOM 191 CA PRO A 14 -0.295 -12.130 -8.148 1.00 0.00 C ATOM 192 C PRO A 14 0.155 -12.787 -6.840 1.00 0.00 C ATOM 193 O PRO A 14 -0.032 -13.969 -6.627 1.00 0.00 O ATOM 194 CB PRO A 14 0.229 -12.907 -9.357 1.00 0.00 C ATOM 195 CG PRO A 14 1.525 -12.194 -9.806 1.00 0.00 C ATOM 196 CD PRO A 14 1.468 -10.766 -9.239 1.00 0.00 C ATOM 0 HA PRO A 14 -1.384 -12.095 -8.106 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.428 -13.946 -9.094 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.507 -12.917 -10.161 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.404 -12.722 -9.436 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.599 -12.175 -10.893 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.394 -10.503 -8.728 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.319 -10.029 -10.028 1.00 0.00 H new ATOM 204 N ALA A 15 0.743 -12.026 -5.965 1.00 0.00 N ATOM 205 CA ALA A 15 1.209 -12.588 -4.666 1.00 0.00 C ATOM 206 C ALA A 15 1.737 -11.450 -3.788 1.00 0.00 C ATOM 207 O ALA A 15 2.561 -10.663 -4.209 1.00 0.00 O ATOM 208 CB ALA A 15 2.326 -13.604 -4.915 1.00 0.00 C ATOM 0 H ALA A 15 0.923 -11.030 -6.093 1.00 0.00 H new ATOM 0 HA ALA A 15 0.379 -13.085 -4.164 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.665 -14.013 -3.963 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.950 -14.411 -5.544 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.160 -13.112 -5.416 1.00 0.00 H new ATOM 214 N CYS A 16 1.263 -11.353 -2.576 1.00 0.00 N ATOM 215 CA CYS A 16 1.734 -10.258 -1.680 1.00 0.00 C ATOM 216 C CYS A 16 2.928 -10.733 -0.856 1.00 0.00 C ATOM 217 O CYS A 16 2.956 -11.844 -0.366 1.00 0.00 O ATOM 218 CB CYS A 16 0.602 -9.843 -0.737 1.00 0.00 C ATOM 219 SG CYS A 16 -0.772 -9.203 -1.719 1.00 0.00 S ATOM 0 H CYS A 16 0.572 -11.982 -2.168 1.00 0.00 H new ATOM 0 HA CYS A 16 2.034 -9.406 -2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.275 -10.696 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.953 -9.083 -0.039 1.00 0.00 H new ATOM 224 N THR A 17 3.911 -9.892 -0.690 1.00 0.00 N ATOM 225 CA THR A 17 5.096 -10.290 0.117 1.00 0.00 C ATOM 226 C THR A 17 4.604 -10.880 1.436 1.00 0.00 C ATOM 227 O THR A 17 3.423 -10.883 1.718 1.00 0.00 O ATOM 228 CB THR A 17 5.966 -9.063 0.393 1.00 0.00 C ATOM 229 OG1 THR A 17 5.169 -7.890 0.299 1.00 0.00 O ATOM 230 CG2 THR A 17 7.099 -8.997 -0.633 1.00 0.00 C ATOM 0 H THR A 17 3.944 -8.949 -1.077 1.00 0.00 H new ATOM 0 HA THR A 17 5.689 -11.027 -0.425 1.00 0.00 H new ATOM 0 HB THR A 17 6.391 -9.135 1.394 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.724 -7.102 0.477 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.718 -8.122 -0.435 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.709 -9.897 -0.560 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.678 -8.924 -1.636 1.00 0.00 H new ATOM 238 N LEU A 18 5.487 -11.385 2.247 1.00 0.00 N ATOM 239 CA LEU A 18 5.036 -11.972 3.535 1.00 0.00 C ATOM 240 C LEU A 18 5.537 -11.119 4.700 1.00 0.00 C ATOM 241 O LEU A 18 5.036 -11.209 5.803 1.00 0.00 O ATOM 242 CB LEU A 18 5.558 -13.409 3.678 1.00 0.00 C ATOM 243 CG LEU A 18 6.713 -13.665 2.701 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.989 -13.004 3.228 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.941 -15.174 2.572 1.00 0.00 C ATOM 0 H LEU A 18 6.492 -11.417 2.076 1.00 0.00 H new ATOM 0 HA LEU A 18 3.946 -11.992 3.548 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.895 -13.579 4.700 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.750 -14.116 3.487 1.00 0.00 H new ATOM 0 HG LEU A 18 6.463 -13.245 1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.808 -13.187 2.532 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.829 -11.930 3.325 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.240 -13.423 4.202 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.761 -15.360 1.878 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.190 -15.589 3.549 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.034 -15.648 2.197 1.00 0.00 H new ATOM 257 N GLU A 19 6.504 -10.273 4.469 1.00 0.00 N ATOM 258 CA GLU A 19 6.996 -9.414 5.567 1.00 0.00 C ATOM 259 C GLU A 19 5.812 -8.634 6.109 1.00 0.00 C ATOM 260 O GLU A 19 4.675 -8.903 5.778 1.00 0.00 O ATOM 261 CB GLU A 19 8.043 -8.438 5.028 1.00 0.00 C ATOM 262 CG GLU A 19 9.443 -8.968 5.335 1.00 0.00 C ATOM 263 CD GLU A 19 9.642 -10.314 4.638 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.017 -11.274 5.057 1.00 0.00 O ATOM 265 OE2 GLU A 19 10.415 -10.362 3.696 1.00 0.00 O ATOM 0 H GLU A 19 6.968 -10.145 3.570 1.00 0.00 H new ATOM 0 HA GLU A 19 7.451 -10.020 6.351 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.918 -8.312 3.952 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.907 -7.456 5.481 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.196 -8.256 4.996 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.573 -9.081 6.411 1.00 0.00 H new ATOM 272 N TYR A 20 6.062 -7.663 6.919 1.00 0.00 N ATOM 273 CA TYR A 20 4.930 -6.862 7.455 1.00 0.00 C ATOM 274 C TYR A 20 5.297 -5.388 7.509 1.00 0.00 C ATOM 275 O TYR A 20 6.253 -4.978 8.134 1.00 0.00 O ATOM 276 CB TYR A 20 4.529 -7.336 8.845 1.00 0.00 C ATOM 277 CG TYR A 20 3.219 -6.683 9.220 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.164 -6.661 8.297 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.058 -6.092 10.479 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.949 -6.053 8.632 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.841 -5.482 10.816 1.00 0.00 C ATOM 282 CZ TYR A 20 0.787 -5.462 9.891 1.00 0.00 C ATOM 283 OH TYR A 20 -0.412 -4.862 10.222 1.00 0.00 O ATOM 0 H TYR A 20 6.990 -7.384 7.236 1.00 0.00 H new ATOM 0 HA TYR A 20 4.084 -6.999 6.782 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.428 -8.421 8.860 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.301 -7.078 9.570 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.289 -7.114 7.325 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.871 -6.106 11.190 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.137 -6.040 7.920 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.715 -5.028 11.788 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.357 -4.502 11.132 1.00 0.00 H new ATOM 293 N ARG A 21 4.504 -4.604 6.857 1.00 0.00 N ATOM 294 CA ARG A 21 4.710 -3.132 6.821 1.00 0.00 C ATOM 295 C ARG A 21 3.374 -2.513 6.418 1.00 0.00 C ATOM 296 O ARG A 21 3.155 -2.209 5.264 1.00 0.00 O ATOM 297 CB ARG A 21 5.784 -2.776 5.788 1.00 0.00 C ATOM 298 CG ARG A 21 6.909 -3.814 5.830 1.00 0.00 C ATOM 299 CD ARG A 21 7.977 -3.457 4.798 1.00 0.00 C ATOM 300 NE ARG A 21 9.324 -3.561 5.428 1.00 0.00 N ATOM 301 CZ ARG A 21 10.219 -2.638 5.210 1.00 0.00 C ATOM 302 NH1 ARG A 21 11.037 -2.749 4.201 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.296 -1.603 6.001 1.00 0.00 N ATOM 0 H ARG A 21 3.694 -4.927 6.329 1.00 0.00 H new ATOM 0 HA ARG A 21 5.041 -2.759 7.790 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.345 -2.742 4.791 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.185 -1.783 5.994 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.349 -3.847 6.827 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.509 -4.807 5.625 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.910 -4.128 3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.815 -2.446 4.424 1.00 0.00 H new ATOM 0 HE ARG A 21 9.546 -4.354 6.030 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.977 -3.558 3.582 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.737 -2.027 4.030 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.656 -1.516 6.790 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.996 -0.881 5.830 1.00 0.00 H new ATOM 317 N PRO A 22 2.504 -2.387 7.386 1.00 0.00 N ATOM 318 CA PRO A 22 1.144 -1.867 7.170 1.00 0.00 C ATOM 319 C PRO A 22 1.141 -0.411 6.742 1.00 0.00 C ATOM 320 O PRO A 22 1.691 0.437 7.401 1.00 0.00 O ATOM 321 CB PRO A 22 0.460 -2.052 8.531 1.00 0.00 C ATOM 322 CG PRO A 22 1.593 -2.183 9.569 1.00 0.00 C ATOM 323 CD PRO A 22 2.816 -2.704 8.796 1.00 0.00 C ATOM 0 HA PRO A 22 0.632 -2.389 6.362 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.183 -1.203 8.762 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.172 -2.940 8.531 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.807 -1.222 10.037 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.314 -2.871 10.367 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.734 -2.215 9.122 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.956 -3.775 8.944 1.00 0.00 H new ATOM 331 N LEU A 23 0.514 -0.111 5.637 1.00 0.00 N ATOM 332 CA LEU A 23 0.467 1.296 5.193 1.00 0.00 C ATOM 333 C LEU A 23 -0.973 1.790 5.323 1.00 0.00 C ATOM 334 O LEU A 23 -1.901 1.165 4.846 1.00 0.00 O ATOM 335 CB LEU A 23 0.932 1.384 3.743 1.00 0.00 C ATOM 336 CG LEU A 23 2.155 0.484 3.555 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.040 -0.252 2.230 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.424 1.334 3.561 1.00 0.00 C ATOM 0 H LEU A 23 0.038 -0.780 5.031 1.00 0.00 H new ATOM 0 HA LEU A 23 1.123 1.916 5.805 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.131 1.075 3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.181 2.415 3.490 1.00 0.00 H new ATOM 0 HG LEU A 23 2.203 -0.238 4.370 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.910 -0.894 2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.136 -0.861 2.229 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.991 0.471 1.415 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.294 0.691 3.427 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.380 2.059 2.748 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.505 1.860 4.512 1.00 0.00 H new ATOM 350 N CYS A 24 -1.166 2.901 5.974 1.00 0.00 N ATOM 351 CA CYS A 24 -2.545 3.441 6.141 1.00 0.00 C ATOM 352 C CYS A 24 -2.941 4.122 4.841 1.00 0.00 C ATOM 353 O CYS A 24 -2.172 4.865 4.268 1.00 0.00 O ATOM 354 CB CYS A 24 -2.548 4.474 7.274 1.00 0.00 C ATOM 355 SG CYS A 24 -4.005 5.551 7.156 1.00 0.00 S ATOM 0 H CYS A 24 -0.427 3.461 6.399 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.244 2.640 6.382 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.543 3.964 8.238 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.640 5.075 7.227 1.00 0.00 H new ATOM 360 N GLY A 25 -4.128 3.895 4.367 1.00 0.00 N ATOM 361 CA GLY A 25 -4.525 4.562 3.106 1.00 0.00 C ATOM 362 C GLY A 25 -5.003 5.983 3.433 1.00 0.00 C ATOM 363 O GLY A 25 -4.785 6.477 4.521 1.00 0.00 O ATOM 0 H GLY A 25 -4.830 3.287 4.790 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.683 4.596 2.415 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.319 4.000 2.614 1.00 0.00 H new ATOM 367 N SER A 26 -5.664 6.645 2.521 1.00 0.00 N ATOM 368 CA SER A 26 -6.151 8.019 2.829 1.00 0.00 C ATOM 369 C SER A 26 -7.526 7.916 3.488 1.00 0.00 C ATOM 370 O SER A 26 -7.903 8.741 4.294 1.00 0.00 O ATOM 371 CB SER A 26 -6.253 8.841 1.545 1.00 0.00 C ATOM 372 OG SER A 26 -6.745 10.138 1.859 1.00 0.00 O ATOM 0 H SER A 26 -5.885 6.298 1.588 1.00 0.00 H new ATOM 0 HA SER A 26 -5.451 8.513 3.503 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.276 8.915 1.068 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.918 8.349 0.835 1.00 0.00 H new ATOM 0 HG SER A 26 -6.811 10.670 1.039 1.00 0.00 H new ATOM 378 N ASP A 27 -8.270 6.897 3.156 1.00 0.00 N ATOM 379 CA ASP A 27 -9.617 6.726 3.769 1.00 0.00 C ATOM 380 C ASP A 27 -9.458 6.524 5.279 1.00 0.00 C ATOM 381 O ASP A 27 -10.411 6.622 6.024 1.00 0.00 O ATOM 382 CB ASP A 27 -10.309 5.504 3.159 1.00 0.00 C ATOM 383 CG ASP A 27 -9.284 4.391 2.940 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.274 4.401 3.624 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.527 3.547 2.094 1.00 0.00 O ATOM 0 H ASP A 27 -8.003 6.175 2.486 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.222 7.613 3.578 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.103 5.156 3.819 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.777 5.773 2.212 1.00 0.00 H new ATOM 390 N ASN A 28 -8.249 6.251 5.719 1.00 0.00 N ATOM 391 CA ASN A 28 -7.967 6.046 7.179 1.00 0.00 C ATOM 392 C ASN A 28 -7.977 4.554 7.522 1.00 0.00 C ATOM 393 O ASN A 28 -8.096 4.178 8.672 1.00 0.00 O ATOM 394 CB ASN A 28 -9.001 6.777 8.042 1.00 0.00 C ATOM 395 CG ASN A 28 -8.490 6.883 9.481 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.284 7.331 9.701 1.00 0.00 O flip ATOM 397 ND2 ASN A 28 -9.197 6.555 10.414 1.00 0.00 N flip ATOM 0 H ASN A 28 -7.431 6.160 5.116 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.979 6.456 7.390 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.188 7.772 7.638 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.950 6.241 8.021 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.139 6.205 10.241 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.848 6.630 11.369 1.00 0.00 H new ATOM 404 N LYS A 29 -7.830 3.697 6.549 1.00 0.00 N ATOM 405 CA LYS A 29 -7.808 2.243 6.857 1.00 0.00 C ATOM 406 C LYS A 29 -6.356 1.779 6.903 1.00 0.00 C ATOM 407 O LYS A 29 -5.438 2.574 6.962 1.00 0.00 O ATOM 408 CB LYS A 29 -8.556 1.400 5.802 1.00 0.00 C ATOM 409 CG LYS A 29 -9.808 2.098 5.226 1.00 0.00 C ATOM 410 CD LYS A 29 -10.332 3.203 6.154 1.00 0.00 C ATOM 411 CE LYS A 29 -11.858 3.108 6.236 1.00 0.00 C ATOM 412 NZ LYS A 29 -12.468 4.356 5.697 1.00 0.00 N ATOM 0 H LYS A 29 -7.725 3.939 5.564 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.311 2.101 7.813 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.873 1.166 4.985 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.853 0.452 6.251 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.568 2.526 4.253 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.593 1.359 5.064 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.895 3.098 7.147 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.036 4.182 5.777 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.209 2.246 5.669 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.168 2.957 7.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.389 4.517 6.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.839 5.162 5.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.602 4.261 4.670 1.00 0.00 H new ATOM 426 N THR A 30 -6.140 0.497 6.872 1.00 0.00 N ATOM 427 CA THR A 30 -4.748 -0.026 6.915 1.00 0.00 C ATOM 428 C THR A 30 -4.591 -1.133 5.873 1.00 0.00 C ATOM 429 O THR A 30 -5.549 -1.764 5.473 1.00 0.00 O ATOM 430 CB THR A 30 -4.464 -0.601 8.308 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.298 0.463 9.234 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.190 -1.454 8.273 1.00 0.00 C ATOM 0 H THR A 30 -6.869 -0.214 6.819 1.00 0.00 H new ATOM 0 HA THR A 30 -4.048 0.782 6.701 1.00 0.00 H new ATOM 0 HB THR A 30 -5.303 -1.226 8.615 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.437 0.129 10.145 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.996 -1.859 9.266 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.320 -2.274 7.566 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.347 -0.837 7.961 1.00 0.00 H new ATOM 440 N TYR A 31 -3.388 -1.391 5.452 1.00 0.00 N ATOM 441 CA TYR A 31 -3.161 -2.474 4.465 1.00 0.00 C ATOM 442 C TYR A 31 -2.046 -3.368 4.999 1.00 0.00 C ATOM 443 O TYR A 31 -0.965 -2.901 5.281 1.00 0.00 O ATOM 444 CB TYR A 31 -2.776 -1.886 3.100 1.00 0.00 C ATOM 445 CG TYR A 31 -4.004 -1.292 2.450 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.839 -2.092 1.661 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.306 0.062 2.639 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.976 -1.537 1.059 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.442 0.616 2.037 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.277 -0.184 1.248 1.00 0.00 C ATOM 451 OH TYR A 31 -7.397 0.363 0.654 1.00 0.00 O ATOM 0 H TYR A 31 -2.549 -0.895 5.752 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.073 -3.055 4.326 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.009 -1.121 3.223 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.352 -2.662 2.463 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.607 -3.137 1.516 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.663 0.679 3.249 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.620 -2.154 0.449 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.674 1.661 2.181 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.737 1.096 1.209 1.00 0.00 H new ATOM 461 N GLY A 32 -2.323 -4.639 5.176 1.00 0.00 N ATOM 462 CA GLY A 32 -1.307 -5.585 5.738 1.00 0.00 C ATOM 463 C GLY A 32 0.112 -5.135 5.390 1.00 0.00 C ATOM 464 O GLY A 32 0.958 -5.006 6.253 1.00 0.00 O ATOM 0 H GLY A 32 -3.222 -5.066 4.952 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.419 -5.643 6.821 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.481 -6.587 5.345 1.00 0.00 H new ATOM 468 N ASN A 33 0.381 -4.884 4.142 1.00 0.00 N ATOM 469 CA ASN A 33 1.742 -4.431 3.762 1.00 0.00 C ATOM 470 C ASN A 33 1.681 -3.705 2.422 1.00 0.00 C ATOM 471 O ASN A 33 0.633 -3.273 1.989 1.00 0.00 O ATOM 472 CB ASN A 33 2.700 -5.628 3.678 1.00 0.00 C ATOM 473 CG ASN A 33 2.191 -6.654 2.664 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.195 -6.436 2.003 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.846 -7.776 2.515 1.00 0.00 N ATOM 0 H ASN A 33 -0.281 -4.973 3.371 1.00 0.00 H new ATOM 0 HA ASN A 33 2.117 -3.747 4.523 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.694 -5.286 3.390 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.795 -6.094 4.659 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.521 -8.471 1.843 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.682 -7.956 3.071 1.00 0.00 H new ATOM 482 N LYS A 34 2.797 -3.542 1.780 1.00 0.00 N ATOM 483 CA LYS A 34 2.811 -2.815 0.484 1.00 0.00 C ATOM 484 C LYS A 34 1.878 -3.480 -0.529 1.00 0.00 C ATOM 485 O LYS A 34 1.100 -2.821 -1.179 1.00 0.00 O ATOM 486 CB LYS A 34 4.238 -2.799 -0.067 1.00 0.00 C ATOM 487 CG LYS A 34 4.617 -4.205 -0.543 1.00 0.00 C ATOM 488 CD LYS A 34 6.087 -4.218 -0.964 1.00 0.00 C ATOM 489 CE LYS A 34 6.176 -4.284 -2.490 1.00 0.00 C ATOM 490 NZ LYS A 34 7.608 -4.283 -2.905 1.00 0.00 N ATOM 0 H LYS A 34 3.705 -3.882 2.097 1.00 0.00 H new ATOM 0 HA LYS A 34 2.462 -1.796 0.652 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.313 -2.091 -0.893 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.933 -2.464 0.703 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.449 -4.929 0.255 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.985 -4.501 -1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.590 -3.323 -0.597 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.596 -5.074 -0.521 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.681 -5.184 -2.855 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.658 -3.433 -2.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.669 -4.328 -3.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.066 -3.412 -2.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.089 -5.108 -2.494 1.00 0.00 H new ATOM 504 N CYS A 35 1.952 -4.765 -0.691 1.00 0.00 N ATOM 505 CA CYS A 35 1.061 -5.422 -1.686 1.00 0.00 C ATOM 506 C CYS A 35 -0.389 -5.030 -1.425 1.00 0.00 C ATOM 507 O CYS A 35 -1.100 -4.595 -2.307 1.00 0.00 O ATOM 508 CB CYS A 35 1.188 -6.934 -1.565 1.00 0.00 C ATOM 509 SG CYS A 35 0.092 -7.718 -2.771 1.00 0.00 S ATOM 0 H CYS A 35 2.583 -5.387 -0.185 1.00 0.00 H new ATOM 0 HA CYS A 35 1.354 -5.101 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.220 -7.240 -1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.927 -7.254 -0.556 1.00 0.00 H new ATOM 514 N ASN A 36 -0.836 -5.208 -0.220 1.00 0.00 N ATOM 515 CA ASN A 36 -2.251 -4.876 0.114 1.00 0.00 C ATOM 516 C ASN A 36 -2.520 -3.373 -0.066 1.00 0.00 C ATOM 517 O ASN A 36 -3.619 -2.976 -0.395 1.00 0.00 O ATOM 518 CB ASN A 36 -2.532 -5.281 1.563 1.00 0.00 C ATOM 519 CG ASN A 36 -2.717 -6.800 1.641 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.829 -7.290 1.619 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.667 -7.573 1.730 1.00 0.00 N ATOM 0 H ASN A 36 -0.283 -5.571 0.556 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.909 -5.423 -0.561 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.708 -4.971 2.205 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.427 -4.776 1.926 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.782 -8.585 1.781 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.733 -7.164 1.749 1.00 0.00 H new ATOM 528 N PHE A 37 -1.542 -2.529 0.153 1.00 0.00 N ATOM 529 CA PHE A 37 -1.789 -1.062 0.000 1.00 0.00 C ATOM 530 C PHE A 37 -1.889 -0.683 -1.467 1.00 0.00 C ATOM 531 O PHE A 37 -2.890 -0.177 -1.931 1.00 0.00 O ATOM 532 CB PHE A 37 -0.650 -0.249 0.630 1.00 0.00 C ATOM 533 CG PHE A 37 -0.929 1.214 0.433 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.193 1.735 0.693 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.082 2.034 -0.050 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.451 3.099 0.469 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.162 3.393 -0.273 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.432 3.926 -0.015 1.00 0.00 C ATOM 0 H PHE A 37 -0.594 -2.788 0.428 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.728 -0.837 0.506 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.567 -0.477 1.693 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.302 -0.516 0.171 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.976 1.092 1.067 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.059 1.621 -0.254 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.431 3.506 0.670 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.627 4.031 -0.643 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.624 4.974 -0.190 1.00 0.00 H new ATOM 548 N CYS A 38 -0.843 -0.897 -2.185 1.00 0.00 N ATOM 549 CA CYS A 38 -0.842 -0.526 -3.627 1.00 0.00 C ATOM 550 C CYS A 38 -1.983 -1.238 -4.348 1.00 0.00 C ATOM 551 O CYS A 38 -2.731 -0.623 -5.067 1.00 0.00 O ATOM 552 CB CYS A 38 0.481 -0.904 -4.293 1.00 0.00 C ATOM 553 SG CYS A 38 0.328 -0.620 -6.070 1.00 0.00 S ATOM 0 H CYS A 38 0.022 -1.315 -1.843 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.973 0.554 -3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.296 -0.308 -3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.720 -1.949 -4.095 1.00 0.00 H new ATOM 558 N ASN A 39 -2.130 -2.524 -4.178 1.00 0.00 N ATOM 559 CA ASN A 39 -3.236 -3.227 -4.871 1.00 0.00 C ATOM 560 C ASN A 39 -4.487 -2.360 -4.772 1.00 0.00 C ATOM 561 O ASN A 39 -5.316 -2.326 -5.657 1.00 0.00 O ATOM 562 CB ASN A 39 -3.469 -4.572 -4.194 1.00 0.00 C ATOM 563 CG ASN A 39 -2.680 -5.649 -4.929 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.652 -5.681 -6.144 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.031 -6.541 -4.240 1.00 0.00 N ATOM 0 H ASN A 39 -1.535 -3.111 -3.593 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.992 -3.399 -5.919 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.158 -4.526 -3.150 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.531 -4.816 -4.199 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.499 -7.267 -4.719 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.054 -6.514 -3.221 1.00 0.00 H new ATOM 572 N ALA A 40 -4.592 -1.617 -3.707 1.00 0.00 N ATOM 573 CA ALA A 40 -5.752 -0.712 -3.545 1.00 0.00 C ATOM 574 C ALA A 40 -5.495 0.549 -4.369 1.00 0.00 C ATOM 575 O ALA A 40 -6.362 1.034 -5.059 1.00 0.00 O ATOM 576 CB ALA A 40 -5.916 -0.353 -2.067 1.00 0.00 C ATOM 0 H ALA A 40 -3.919 -1.601 -2.941 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.666 -1.197 -3.888 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.770 0.313 -1.947 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.081 -1.262 -1.488 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.014 0.145 -1.711 1.00 0.00 H new ATOM 582 N VAL A 41 -4.299 1.071 -4.311 1.00 0.00 N ATOM 583 CA VAL A 41 -3.971 2.287 -5.111 1.00 0.00 C ATOM 584 C VAL A 41 -4.008 1.927 -6.601 1.00 0.00 C ATOM 585 O VAL A 41 -4.824 2.412 -7.352 1.00 0.00 O ATOM 586 CB VAL A 41 -2.564 2.768 -4.741 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.192 3.983 -5.596 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.534 3.150 -3.259 1.00 0.00 C ATOM 0 H VAL A 41 -3.534 0.707 -3.743 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.694 3.076 -4.903 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.846 1.969 -4.926 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.191 4.322 -5.330 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.213 3.706 -6.650 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.907 4.786 -5.417 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.534 3.493 -2.992 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.253 3.948 -3.074 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.793 2.281 -2.654 1.00 0.00 H new ATOM 598 N VAL A 42 -3.111 1.089 -7.035 1.00 0.00 N ATOM 599 CA VAL A 42 -3.067 0.693 -8.460 1.00 0.00 C ATOM 600 C VAL A 42 -4.452 0.233 -8.960 1.00 0.00 C ATOM 601 O VAL A 42 -4.771 0.416 -10.117 1.00 0.00 O ATOM 602 CB VAL A 42 -2.029 -0.426 -8.615 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.548 -1.732 -8.009 1.00 0.00 C ATOM 604 CG2 VAL A 42 -1.721 -0.637 -10.093 1.00 0.00 C ATOM 0 H VAL A 42 -2.396 0.657 -6.449 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.783 1.552 -9.068 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.121 -0.133 -8.088 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.797 -2.513 -8.129 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.752 -1.585 -6.948 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.465 -2.030 -8.517 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.983 -1.432 -10.201 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.634 -0.915 -10.619 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.325 0.285 -10.517 1.00 0.00 H new ATOM 614 N GLU A 43 -5.294 -0.340 -8.127 1.00 0.00 N ATOM 615 CA GLU A 43 -6.634 -0.752 -8.639 1.00 0.00 C ATOM 616 C GLU A 43 -7.632 0.379 -8.397 1.00 0.00 C ATOM 617 O GLU A 43 -8.705 0.414 -8.966 1.00 0.00 O ATOM 618 CB GLU A 43 -7.124 -2.017 -7.928 1.00 0.00 C ATOM 619 CG GLU A 43 -7.767 -2.952 -8.953 1.00 0.00 C ATOM 620 CD GLU A 43 -9.019 -3.591 -8.351 1.00 0.00 C ATOM 621 OE1 GLU A 43 -8.963 -3.988 -7.199 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.013 -3.674 -9.053 1.00 0.00 O ATOM 0 H GLU A 43 -5.114 -0.534 -7.142 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.551 -0.962 -9.705 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.291 -2.517 -7.434 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.845 -1.757 -7.153 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.027 -2.396 -9.854 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.058 -3.725 -9.249 1.00 0.00 H new ATOM 629 N SER A 44 -7.288 1.295 -7.535 1.00 0.00 N ATOM 630 CA SER A 44 -8.214 2.421 -7.225 1.00 0.00 C ATOM 631 C SER A 44 -7.784 3.688 -7.974 1.00 0.00 C ATOM 632 O SER A 44 -8.153 4.779 -7.605 1.00 0.00 O ATOM 633 CB SER A 44 -8.202 2.688 -5.716 1.00 0.00 C ATOM 634 OG SER A 44 -6.961 3.274 -5.350 1.00 0.00 O ATOM 0 H SER A 44 -6.402 1.313 -7.030 1.00 0.00 H new ATOM 0 HA SER A 44 -9.220 2.150 -7.544 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.024 3.352 -5.447 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.352 1.757 -5.170 1.00 0.00 H new ATOM 0 HG SER A 44 -6.466 2.658 -4.770 1.00 0.00 H new ATOM 640 N ASN A 45 -7.004 3.549 -9.015 1.00 0.00 N ATOM 641 CA ASN A 45 -6.545 4.737 -9.797 1.00 0.00 C ATOM 642 C ASN A 45 -5.880 5.771 -8.878 1.00 0.00 C ATOM 643 O ASN A 45 -5.885 6.954 -9.148 1.00 0.00 O ATOM 644 CB ASN A 45 -7.713 5.380 -10.573 1.00 0.00 C ATOM 645 CG ASN A 45 -8.607 6.210 -9.648 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.579 5.712 -9.116 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.338 7.473 -9.458 1.00 0.00 N ATOM 0 H ASN A 45 -6.661 2.653 -9.361 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.807 4.391 -10.521 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.319 6.015 -11.367 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.306 4.601 -11.052 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.943 8.040 -8.864 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.522 7.893 -9.904 1.00 0.00 H new ATOM 654 N GLY A 46 -5.278 5.323 -7.812 1.00 0.00 N ATOM 655 CA GLY A 46 -4.576 6.254 -6.882 1.00 0.00 C ATOM 656 C GLY A 46 -5.574 7.152 -6.156 1.00 0.00 C ATOM 657 O GLY A 46 -5.256 8.253 -5.753 1.00 0.00 O ATOM 0 H GLY A 46 -5.242 4.340 -7.542 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.999 5.682 -6.155 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.868 6.867 -7.440 1.00 0.00 H new ATOM 661 N THR A 47 -6.767 6.677 -5.954 1.00 0.00 N ATOM 662 CA THR A 47 -7.774 7.484 -5.214 1.00 0.00 C ATOM 663 C THR A 47 -7.746 7.046 -3.747 1.00 0.00 C ATOM 664 O THR A 47 -8.318 7.678 -2.881 1.00 0.00 O ATOM 665 CB THR A 47 -9.166 7.249 -5.809 1.00 0.00 C ATOM 666 OG1 THR A 47 -10.119 8.044 -5.116 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.537 5.773 -5.680 1.00 0.00 C ATOM 0 H THR A 47 -7.090 5.763 -6.270 1.00 0.00 H new ATOM 0 HA THR A 47 -7.543 8.546 -5.292 1.00 0.00 H new ATOM 0 HB THR A 47 -9.161 7.527 -6.863 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.758 8.300 -4.242 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.528 5.608 -6.104 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.807 5.166 -6.216 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.541 5.490 -4.628 1.00 0.00 H new ATOM 675 N LEU A 48 -7.060 5.966 -3.469 1.00 0.00 N ATOM 676 CA LEU A 48 -6.955 5.465 -2.078 1.00 0.00 C ATOM 677 C LEU A 48 -5.883 6.280 -1.353 1.00 0.00 C ATOM 678 O LEU A 48 -6.108 6.846 -0.307 1.00 0.00 O ATOM 679 CB LEU A 48 -6.578 3.969 -2.151 1.00 0.00 C ATOM 680 CG LEU A 48 -5.445 3.624 -1.177 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.952 3.741 0.255 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.967 2.198 -1.439 1.00 0.00 C ATOM 0 H LEU A 48 -6.563 5.407 -4.162 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.891 5.570 -1.530 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.453 3.361 -1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.274 3.719 -3.167 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.615 4.316 -1.323 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.147 3.496 0.947 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.291 4.761 0.439 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.782 3.050 0.405 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.162 1.951 -0.747 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.795 1.504 -1.294 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.603 2.119 -2.463 1.00 0.00 H new ATOM 694 N THR A 49 -4.723 6.335 -1.925 1.00 0.00 N ATOM 695 CA THR A 49 -3.601 7.093 -1.331 1.00 0.00 C ATOM 696 C THR A 49 -3.423 6.684 0.127 1.00 0.00 C ATOM 697 O THR A 49 -4.199 5.934 0.667 1.00 0.00 O ATOM 698 CB THR A 49 -3.910 8.583 -1.419 1.00 0.00 C ATOM 699 OG1 THR A 49 -5.315 8.783 -1.332 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.396 9.143 -2.747 1.00 0.00 C ATOM 0 H THR A 49 -4.500 5.872 -2.806 1.00 0.00 H new ATOM 0 HA THR A 49 -2.680 6.879 -1.873 1.00 0.00 H new ATOM 0 HB THR A 49 -3.416 9.100 -0.596 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.513 9.741 -1.387 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.620 10.208 -2.804 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.318 8.995 -2.811 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.883 8.625 -3.573 1.00 0.00 H new ATOM 708 N LEU A 50 -2.382 7.141 0.755 1.00 0.00 N ATOM 709 CA LEU A 50 -2.133 6.775 2.158 1.00 0.00 C ATOM 710 C LEU A 50 -1.800 8.044 2.957 1.00 0.00 C ATOM 711 O LEU A 50 -1.480 9.071 2.393 1.00 0.00 O ATOM 712 CB LEU A 50 -0.988 5.757 2.138 1.00 0.00 C ATOM 713 CG LEU A 50 0.107 6.089 3.140 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.751 4.785 3.547 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.154 6.992 2.480 1.00 0.00 C ATOM 0 H LEU A 50 -1.686 7.762 0.343 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.999 6.327 2.645 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.385 4.765 2.354 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.559 5.717 1.137 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.304 6.609 4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.545 4.981 4.268 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.002 4.135 3.999 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.172 4.297 2.668 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.937 7.228 3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.591 6.477 1.625 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.680 7.914 2.145 1.00 0.00 H new ATOM 727 N SER A 51 -1.870 7.985 4.262 1.00 0.00 N ATOM 728 CA SER A 51 -1.553 9.188 5.074 1.00 0.00 C ATOM 729 C SER A 51 -0.198 8.968 5.727 1.00 0.00 C ATOM 730 O SER A 51 0.546 9.892 5.982 1.00 0.00 O ATOM 731 CB SER A 51 -2.593 9.387 6.186 1.00 0.00 C ATOM 732 OG SER A 51 -2.895 10.771 6.312 1.00 0.00 O ATOM 0 H SER A 51 -2.133 7.156 4.795 1.00 0.00 H new ATOM 0 HA SER A 51 -1.554 10.066 4.428 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.499 8.826 5.956 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.210 9.000 7.130 1.00 0.00 H new ATOM 0 HG SER A 51 -3.560 10.898 7.021 1.00 0.00 H new ATOM 738 N HIS A 52 0.111 7.737 6.014 1.00 0.00 N ATOM 739 CA HIS A 52 1.401 7.429 6.672 1.00 0.00 C ATOM 740 C HIS A 52 1.637 5.921 6.646 1.00 0.00 C ATOM 741 O HIS A 52 0.729 5.142 6.436 1.00 0.00 O ATOM 742 CB HIS A 52 1.326 7.881 8.123 1.00 0.00 C ATOM 743 CG HIS A 52 0.251 7.086 8.812 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.464 6.456 10.028 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.041 6.773 8.448 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.666 5.800 10.347 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.614 5.964 9.422 1.00 0.00 N ATOM 0 H HIS A 52 -0.480 6.929 5.819 1.00 0.00 H new ATOM 0 HA HIS A 52 2.211 7.940 6.151 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.286 7.730 8.618 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.104 8.947 8.177 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.532 7.105 7.545 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.791 5.211 11.244 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.558 5.578 9.429 1.00 0.00 H new ATOM 755 N PHE A 53 2.846 5.509 6.877 1.00 0.00 N ATOM 756 CA PHE A 53 3.148 4.051 6.892 1.00 0.00 C ATOM 757 C PHE A 53 2.508 3.422 8.136 1.00 0.00 C ATOM 758 O PHE A 53 1.675 4.024 8.785 1.00 0.00 O ATOM 759 CB PHE A 53 4.665 3.848 6.929 1.00 0.00 C ATOM 760 CG PHE A 53 5.232 4.094 5.553 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.231 5.388 5.021 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.757 3.031 4.809 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.754 5.621 3.747 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.281 3.264 3.532 1.00 0.00 C ATOM 765 CZ PHE A 53 6.281 4.559 3.000 1.00 0.00 C ATOM 0 H PHE A 53 3.644 6.119 7.057 1.00 0.00 H new ATOM 0 HA PHE A 53 2.746 3.577 5.997 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.118 4.530 7.649 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.901 2.836 7.257 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.825 6.207 5.596 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.758 2.032 5.220 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.752 6.620 3.337 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.686 2.444 2.957 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.687 4.739 2.015 1.00 0.00 H new ATOM 775 N GLY A 54 2.881 2.217 8.469 1.00 0.00 N ATOM 776 CA GLY A 54 2.288 1.552 9.664 1.00 0.00 C ATOM 777 C GLY A 54 0.768 1.478 9.515 1.00 0.00 C ATOM 778 O GLY A 54 0.211 1.832 8.495 1.00 0.00 O ATOM 0 H GLY A 54 3.573 1.663 7.964 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.701 0.549 9.776 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.548 2.106 10.566 1.00 0.00 H new ATOM 782 N LYS A 55 0.092 1.040 10.537 1.00 0.00 N ATOM 783 CA LYS A 55 -1.397 0.962 10.466 1.00 0.00 C ATOM 784 C LYS A 55 -1.993 2.272 10.983 1.00 0.00 C ATOM 785 O LYS A 55 -1.540 2.827 11.964 1.00 0.00 O ATOM 786 CB LYS A 55 -1.934 -0.209 11.307 1.00 0.00 C ATOM 787 CG LYS A 55 -0.847 -0.757 12.237 1.00 0.00 C ATOM 788 CD LYS A 55 -1.431 -1.876 13.102 1.00 0.00 C ATOM 789 CE LYS A 55 -0.852 -1.786 14.516 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.476 -0.641 15.237 1.00 0.00 N ATOM 0 H LYS A 55 0.502 0.732 11.419 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.685 0.797 9.428 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.789 0.123 11.896 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.289 -1.002 10.649 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.009 -1.135 11.651 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.459 0.041 12.870 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.517 -1.793 13.137 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.199 -2.847 12.664 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.038 -2.714 15.056 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.229 -1.655 14.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.357 -0.770 16.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.017 0.245 14.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.490 -0.598 15.008 1.00 0.00 H new ATOM 804 N CYS A 56 -3.007 2.772 10.331 1.00 0.00 N ATOM 805 CA CYS A 56 -3.633 4.046 10.786 1.00 0.00 C ATOM 806 C CYS A 56 -4.171 3.873 12.207 1.00 0.00 C ATOM 807 O CYS A 56 -5.269 3.358 12.345 1.00 0.00 O ATOM 808 CB CYS A 56 -4.783 4.416 9.847 1.00 0.00 C ATOM 809 SG CYS A 56 -4.438 6.015 9.073 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.478 4.259 13.134 1.00 0.00 O ATOM 0 H CYS A 56 -3.429 2.353 9.502 1.00 0.00 H new ATOM 0 HA CYS A 56 -2.886 4.840 10.775 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.904 3.648 9.083 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.720 4.463 10.403 1.00 0.00 H new