USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 246 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 Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 13:sc= 0.0041 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.085 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.043 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -13.264 -1.487 0.242 1.00 0.00 N ATOM 84 CA CYS A 6 -11.941 -1.918 -0.181 1.00 0.00 C ATOM 85 C CYS A 6 -11.863 -3.455 -0.359 1.00 0.00 C ATOM 86 O CYS A 6 -12.624 -4.197 0.276 1.00 0.00 O ATOM 87 CB CYS A 6 -10.943 -1.417 0.872 1.00 0.00 C ATOM 88 SG CYS A 6 -10.430 0.321 0.727 1.00 0.00 S ATOM 0 HA CYS A 6 -11.704 -1.499 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.383 -1.563 1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -10.052 -2.043 0.825 1.00 0.00 H new ATOM 93 N PRO A 7 -10.937 -3.956 -1.200 1.00 0.00 N ATOM 94 CA PRO A 7 -10.821 -5.376 -1.511 1.00 0.00 C ATOM 95 C PRO A 7 -10.177 -6.159 -0.356 1.00 0.00 C ATOM 96 O PRO A 7 -9.286 -5.661 0.337 1.00 0.00 O ATOM 97 CB PRO A 7 -9.971 -5.427 -2.786 1.00 0.00 C ATOM 98 CG PRO A 7 -9.062 -4.205 -2.666 1.00 0.00 C ATOM 99 CD PRO A 7 -9.916 -3.193 -1.900 1.00 0.00 C ATOM 0 HA PRO A 7 -11.794 -5.845 -1.656 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.395 -6.350 -2.846 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.590 -5.379 -3.682 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.143 -4.441 -2.130 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.771 -3.824 -3.645 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.307 -2.625 -1.197 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.369 -2.474 -2.582 1.00 0.00 H new ATOM 107 N LYS A 8 -10.597 -7.418 -0.187 1.00 0.00 N ATOM 108 CA LYS A 8 -10.096 -8.376 0.811 1.00 0.00 C ATOM 109 C LYS A 8 -8.972 -9.297 0.308 1.00 0.00 C ATOM 110 O LYS A 8 -8.528 -10.191 1.032 1.00 0.00 O ATOM 111 CB LYS A 8 -11.295 -9.157 1.377 1.00 0.00 C ATOM 112 CG LYS A 8 -12.092 -9.951 0.324 1.00 0.00 C ATOM 113 CD LYS A 8 -13.125 -10.922 0.920 1.00 0.00 C ATOM 114 CE LYS A 8 -14.232 -10.247 1.749 1.00 0.00 C ATOM 115 NZ LYS A 8 -13.924 -10.218 3.205 1.00 0.00 N ATOM 0 H LYS A 8 -11.332 -7.818 -0.770 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.612 -7.809 1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.936 -9.848 2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.968 -8.457 1.872 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.606 -9.249 -0.333 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.394 -10.515 -0.295 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.588 -11.483 0.108 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.605 -11.643 1.551 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.376 -9.227 1.392 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.172 -10.776 1.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.702 -9.753 3.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.813 -11.191 3.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.042 -9.690 3.363 1.00 0.00 H new ATOM 129 N ILE A 9 -8.519 -9.092 -0.930 1.00 0.00 N ATOM 130 CA ILE A 9 -7.451 -9.867 -1.582 1.00 0.00 C ATOM 131 C ILE A 9 -6.122 -9.647 -0.850 1.00 0.00 C ATOM 132 O ILE A 9 -5.773 -8.533 -0.453 1.00 0.00 O ATOM 133 CB ILE A 9 -7.283 -9.510 -3.082 1.00 0.00 C ATOM 134 CG1 ILE A 9 -8.629 -9.360 -3.836 1.00 0.00 C ATOM 135 CG2 ILE A 9 -6.411 -10.568 -3.789 1.00 0.00 C ATOM 136 CD1 ILE A 9 -8.485 -8.797 -5.259 1.00 0.00 C ATOM 0 H ILE A 9 -8.895 -8.358 -1.530 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.742 -10.916 -1.528 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.794 -8.536 -3.109 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.116 -10.334 -3.888 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.285 -8.706 -3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.301 -10.305 -4.841 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.428 -10.602 -3.319 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.887 -11.545 -3.707 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.469 -8.721 -5.722 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.028 -7.808 -5.215 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.856 -9.461 -5.851 1.00 0.00 H new ATOM 148 N LEU A 10 -5.360 -10.728 -0.724 1.00 0.00 N ATOM 149 CA LEU A 10 -4.015 -10.769 -0.152 1.00 0.00 C ATOM 150 C LEU A 10 -2.993 -10.309 -1.214 1.00 0.00 C ATOM 151 O LEU A 10 -2.278 -11.123 -1.804 1.00 0.00 O ATOM 152 CB LEU A 10 -3.786 -12.192 0.413 1.00 0.00 C ATOM 153 CG LEU A 10 -2.778 -12.270 1.574 1.00 0.00 C ATOM 154 CD1 LEU A 10 -2.844 -13.652 2.225 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.329 -12.034 1.151 1.00 0.00 C ATOM 0 H LEU A 10 -5.678 -11.647 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.887 -10.077 0.681 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.742 -12.591 0.752 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.440 -12.837 -0.394 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.063 -11.475 2.263 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.129 -13.702 3.046 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.849 -13.826 2.609 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.601 -14.415 1.485 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.679 -12.105 2.023 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.037 -12.786 0.419 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.236 -11.042 0.709 1.00 0.00 H new ATOM 167 N LYS A 11 -2.951 -8.996 -1.489 1.00 0.00 N ATOM 168 CA LYS A 11 -2.030 -8.376 -2.463 1.00 0.00 C ATOM 169 C LYS A 11 -1.367 -7.127 -1.857 1.00 0.00 C ATOM 170 O LYS A 11 -1.680 -6.011 -2.273 1.00 0.00 O ATOM 171 CB LYS A 11 -2.770 -8.123 -3.800 1.00 0.00 C ATOM 172 CG LYS A 11 -1.873 -8.221 -5.052 1.00 0.00 C ATOM 173 CD LYS A 11 -0.655 -7.277 -5.124 1.00 0.00 C ATOM 174 CE LYS A 11 -1.008 -5.788 -5.261 1.00 0.00 C ATOM 175 NZ LYS A 11 -1.511 -5.445 -6.619 1.00 0.00 N ATOM 0 H LYS A 11 -3.566 -8.321 -1.034 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.210 -9.055 -2.696 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.583 -8.843 -3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.223 -7.132 -3.769 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.510 -9.246 -5.128 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.495 -8.037 -5.928 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.053 -7.413 -4.226 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.035 -7.569 -5.971 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.764 -5.527 -4.520 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.126 -5.187 -5.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.735 -4.430 -6.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.781 -5.667 -7.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.369 -5.997 -6.821 1.00 0.00 H new ATOM 189 N PRO A 12 -0.466 -7.290 -0.869 1.00 0.00 N ATOM 190 CA PRO A 12 0.176 -6.169 -0.191 1.00 0.00 C ATOM 191 C PRO A 12 1.097 -5.374 -1.118 1.00 0.00 C ATOM 192 O PRO A 12 1.415 -5.783 -2.237 1.00 0.00 O ATOM 193 CB PRO A 12 0.902 -6.769 1.020 1.00 0.00 C ATOM 194 CG PRO A 12 1.138 -8.222 0.630 1.00 0.00 C ATOM 195 CD PRO A 12 -0.042 -8.549 -0.280 1.00 0.00 C ATOM 0 HA PRO A 12 -0.557 -5.431 0.134 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.841 -6.252 1.218 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.299 -6.692 1.925 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.089 -8.348 0.113 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.162 -8.872 1.504 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.249 -9.261 -1.052 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.854 -9.006 0.286 1.00 0.00 H new ATOM 203 N VAL A 13 1.500 -4.201 -0.642 1.00 0.00 N ATOM 204 CA VAL A 13 2.275 -3.191 -1.376 1.00 0.00 C ATOM 205 C VAL A 13 3.246 -2.480 -0.436 1.00 0.00 C ATOM 206 O VAL A 13 2.970 -2.340 0.758 1.00 0.00 O ATOM 207 CB VAL A 13 1.348 -2.153 -2.047 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.469 -2.783 -3.137 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.437 -1.435 -1.042 1.00 0.00 C ATOM 0 H VAL A 13 1.288 -3.909 0.312 1.00 0.00 H new ATOM 0 HA VAL A 13 2.837 -3.706 -2.155 1.00 0.00 H new ATOM 0 HB VAL A 13 2.021 -1.423 -2.498 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.166 -2.016 -3.581 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.103 -3.220 -3.908 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.155 -3.561 -2.697 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.192 -0.718 -1.569 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.193 -2.166 -0.535 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.048 -0.911 -0.307 1.00 0.00 H new ATOM 219 N CYS A 14 4.349 -1.974 -0.985 1.00 0.00 N ATOM 220 CA CYS A 14 5.300 -1.119 -0.278 1.00 0.00 C ATOM 221 C CYS A 14 5.004 0.343 -0.629 1.00 0.00 C ATOM 222 O CYS A 14 5.139 0.729 -1.791 1.00 0.00 O ATOM 223 CB CYS A 14 6.734 -1.503 -0.662 1.00 0.00 C ATOM 224 SG CYS A 14 7.979 -0.787 0.443 1.00 0.00 S ATOM 0 H CYS A 14 4.612 -2.151 -1.955 1.00 0.00 H new ATOM 0 HA CYS A 14 5.198 -1.252 0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.829 -2.589 -0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.931 -1.176 -1.683 1.00 0.00 H new ATOM 229 N GLY A 15 4.559 1.156 0.330 1.00 0.00 N ATOM 230 CA GLY A 15 4.316 2.590 0.124 1.00 0.00 C ATOM 231 C GLY A 15 5.605 3.412 0.000 1.00 0.00 C ATOM 232 O GLY A 15 6.662 3.002 0.480 1.00 0.00 O ATOM 0 H GLY A 15 4.355 0.839 1.278 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.719 2.724 -0.778 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.727 2.975 0.956 1.00 0.00 H new ATOM 236 N SER A 16 5.520 4.606 -0.599 1.00 0.00 N ATOM 237 CA SER A 16 6.664 5.523 -0.776 1.00 0.00 C ATOM 238 C SER A 16 7.326 5.970 0.547 1.00 0.00 C ATOM 239 O SER A 16 8.520 6.269 0.585 1.00 0.00 O ATOM 240 CB SER A 16 6.214 6.735 -1.602 1.00 0.00 C ATOM 241 OG SER A 16 7.331 7.465 -2.081 1.00 0.00 O ATOM 0 H SER A 16 4.647 4.971 -0.980 1.00 0.00 H new ATOM 0 HA SER A 16 7.438 4.968 -1.306 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.605 6.401 -2.442 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.586 7.383 -0.991 1.00 0.00 H new ATOM 0 HG SER A 16 7.020 8.232 -2.606 1.00 0.00 H new ATOM 247 N ASP A 17 6.586 5.935 1.664 1.00 0.00 N ATOM 248 CA ASP A 17 7.097 6.150 3.029 1.00 0.00 C ATOM 249 C ASP A 17 8.048 5.031 3.531 1.00 0.00 C ATOM 250 O ASP A 17 8.747 5.208 4.531 1.00 0.00 O ATOM 251 CB ASP A 17 5.889 6.298 3.970 1.00 0.00 C ATOM 252 CG ASP A 17 6.283 6.751 5.390 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.784 7.891 5.544 1.00 0.00 O ATOM 254 OD2 ASP A 17 6.055 5.984 6.357 1.00 0.00 O ATOM 0 H ASP A 17 5.583 5.751 1.644 1.00 0.00 H new ATOM 0 HA ASP A 17 7.706 7.054 3.019 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.191 7.019 3.545 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.364 5.345 4.031 1.00 0.00 H new ATOM 259 N GLY A 18 8.096 3.883 2.843 1.00 0.00 N ATOM 260 CA GLY A 18 8.914 2.705 3.166 1.00 0.00 C ATOM 261 C GLY A 18 8.182 1.614 3.965 1.00 0.00 C ATOM 262 O GLY A 18 8.765 0.561 4.240 1.00 0.00 O ATOM 0 H GLY A 18 7.536 3.743 2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.283 2.270 2.237 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.786 3.030 3.734 1.00 0.00 H new ATOM 266 N ARG A 19 6.919 1.851 4.348 1.00 0.00 N ATOM 267 CA ARG A 19 6.045 0.913 5.078 1.00 0.00 C ATOM 268 C ARG A 19 5.342 -0.070 4.132 1.00 0.00 C ATOM 269 O ARG A 19 5.239 0.177 2.930 1.00 0.00 O ATOM 270 CB ARG A 19 5.014 1.739 5.884 1.00 0.00 C ATOM 271 CG ARG A 19 4.638 1.160 7.258 1.00 0.00 C ATOM 272 CD ARG A 19 5.829 1.186 8.233 1.00 0.00 C ATOM 273 NE ARG A 19 5.400 0.986 9.632 1.00 0.00 N ATOM 274 CZ ARG A 19 5.021 1.913 10.496 1.00 0.00 C ATOM 275 NH1 ARG A 19 4.942 3.174 10.175 1.00 0.00 N ATOM 276 NH2 ARG A 19 4.711 1.587 11.718 1.00 0.00 N ATOM 0 H ARG A 19 6.456 2.738 4.151 1.00 0.00 H new ATOM 0 HA ARG A 19 6.652 0.309 5.752 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.411 2.744 6.028 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.106 1.837 5.289 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.811 1.731 7.679 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.289 0.134 7.137 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.541 0.408 7.957 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.349 2.140 8.146 1.00 0.00 H new ATOM 0 HE ARG A 19 5.395 0.024 9.970 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.177 3.475 9.229 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.645 3.859 10.870 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.760 0.612 12.014 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.419 2.307 12.379 1.00 0.00 H new ATOM 290 N THR A 20 4.786 -1.147 4.687 1.00 0.00 N ATOM 291 CA THR A 20 3.926 -2.116 3.979 1.00 0.00 C ATOM 292 C THR A 20 2.504 -2.081 4.541 1.00 0.00 C ATOM 293 O THR A 20 2.313 -2.037 5.759 1.00 0.00 O ATOM 294 CB THR A 20 4.510 -3.539 4.068 1.00 0.00 C ATOM 295 OG1 THR A 20 5.715 -3.613 3.331 1.00 0.00 O ATOM 296 CG2 THR A 20 3.602 -4.627 3.493 1.00 0.00 C ATOM 0 H THR A 20 4.921 -1.383 5.670 1.00 0.00 H new ATOM 0 HA THR A 20 3.889 -1.832 2.927 1.00 0.00 H new ATOM 0 HB THR A 20 4.645 -3.718 5.135 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.017 -2.708 3.106 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.088 -5.598 3.595 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.656 -4.636 4.035 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.414 -4.424 2.439 1.00 0.00 H new ATOM 304 N TYR A 21 1.508 -2.148 3.653 1.00 0.00 N ATOM 305 CA TYR A 21 0.084 -2.255 3.966 1.00 0.00 C ATOM 306 C TYR A 21 -0.535 -3.482 3.267 1.00 0.00 C ATOM 307 O TYR A 21 0.078 -4.063 2.368 1.00 0.00 O ATOM 308 CB TYR A 21 -0.618 -0.963 3.537 1.00 0.00 C ATOM 309 CG TYR A 21 0.037 0.345 3.948 1.00 0.00 C ATOM 310 CD1 TYR A 21 -0.311 0.960 5.167 1.00 0.00 C ATOM 311 CD2 TYR A 21 0.962 0.970 3.087 1.00 0.00 C ATOM 312 CE1 TYR A 21 0.260 2.198 5.525 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.531 2.208 3.438 1.00 0.00 C ATOM 314 CZ TYR A 21 1.181 2.828 4.657 1.00 0.00 C ATOM 315 OH TYR A 21 1.734 4.026 4.988 1.00 0.00 O ATOM 0 H TYR A 21 1.683 -2.128 2.648 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.045 -2.392 5.040 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.708 -0.971 2.451 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.630 -0.977 3.941 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.017 0.481 5.829 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.235 0.497 2.155 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.006 2.665 6.462 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.237 2.685 2.774 1.00 0.00 H new ATOM 0 HH TYR A 21 2.345 4.312 4.277 1.00 0.00 H new ATOM 325 N ALA A 22 -1.753 -3.882 3.653 1.00 0.00 N ATOM 326 CA ALA A 22 -2.337 -5.176 3.259 1.00 0.00 C ATOM 327 C ALA A 22 -2.750 -5.263 1.774 1.00 0.00 C ATOM 328 O ALA A 22 -2.807 -6.355 1.205 1.00 0.00 O ATOM 329 CB ALA A 22 -3.542 -5.449 4.168 1.00 0.00 C ATOM 0 H ALA A 22 -2.363 -3.320 4.247 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.563 -5.934 3.379 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.994 -6.403 3.897 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.213 -5.485 5.207 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.276 -4.653 4.047 1.00 0.00 H new ATOM 335 N ASN A 23 -3.017 -4.114 1.148 1.00 0.00 N ATOM 336 CA ASN A 23 -3.394 -3.939 -0.253 1.00 0.00 C ATOM 337 C ASN A 23 -3.232 -2.471 -0.678 1.00 0.00 C ATOM 338 O ASN A 23 -2.857 -1.614 0.123 1.00 0.00 O ATOM 339 CB ASN A 23 -4.815 -4.474 -0.537 1.00 0.00 C ATOM 340 CG ASN A 23 -5.831 -4.309 0.588 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.835 -5.013 1.588 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.752 -3.385 0.462 1.00 0.00 N ATOM 0 H ASN A 23 -2.972 -3.223 1.642 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.715 -4.536 -0.861 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.200 -3.971 -1.424 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.740 -5.534 -0.779 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.455 -3.263 1.191 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.765 -2.788 -0.365 1.00 0.00 H new ATOM 349 N SER A 24 -3.526 -2.161 -1.940 1.00 0.00 N ATOM 350 CA SER A 24 -3.428 -0.799 -2.457 1.00 0.00 C ATOM 351 C SER A 24 -4.416 0.189 -1.819 1.00 0.00 C ATOM 352 O SER A 24 -4.034 1.301 -1.464 1.00 0.00 O ATOM 353 CB SER A 24 -3.560 -0.799 -3.982 1.00 0.00 C ATOM 354 OG SER A 24 -4.771 -1.435 -4.362 1.00 0.00 O ATOM 0 H SER A 24 -3.838 -2.845 -2.630 1.00 0.00 H new ATOM 0 HA SER A 24 -2.438 -0.439 -2.175 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.543 0.224 -4.357 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.711 -1.317 -4.429 1.00 0.00 H new ATOM 0 HG SER A 24 -4.850 -1.430 -5.339 1.00 0.00 H new ATOM 360 N CYS A 25 -5.671 -0.228 -1.623 1.00 0.00 N ATOM 361 CA CYS A 25 -6.792 0.576 -1.097 1.00 0.00 C ATOM 362 C CYS A 25 -6.524 1.192 0.288 1.00 0.00 C ATOM 363 O CYS A 25 -6.850 2.346 0.566 1.00 0.00 O ATOM 364 CB CYS A 25 -8.013 -0.340 -1.014 1.00 0.00 C ATOM 365 SG CYS A 25 -9.630 0.469 -1.146 1.00 0.00 S ATOM 0 H CYS A 25 -5.953 -1.185 -1.836 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.944 1.417 -1.773 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.937 -1.085 -1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.975 -0.877 -0.066 1.00 0.00 H new ATOM 370 N ILE A 26 -5.910 0.393 1.157 1.00 0.00 N ATOM 371 CA ILE A 26 -5.459 0.796 2.504 1.00 0.00 C ATOM 372 C ILE A 26 -4.265 1.748 2.446 1.00 0.00 C ATOM 373 O ILE A 26 -4.269 2.806 3.076 1.00 0.00 O ATOM 374 CB ILE A 26 -5.160 -0.428 3.401 1.00 0.00 C ATOM 375 CG1 ILE A 26 -4.745 0.023 4.820 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.215 -1.471 2.803 1.00 0.00 C ATOM 377 CD1 ILE A 26 -4.845 -1.077 5.884 1.00 0.00 C ATOM 0 H ILE A 26 -5.702 -0.583 0.946 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.285 1.341 2.961 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.101 -0.973 3.473 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.719 0.389 4.787 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.373 0.862 5.121 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.074 -2.285 3.514 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.644 -1.865 1.881 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.252 -1.008 2.586 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.536 -0.678 6.850 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.875 -1.428 5.949 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.195 -1.908 5.610 1.00 0.00 H new ATOM 389 N ALA A 27 -3.264 1.380 1.654 1.00 0.00 N ATOM 390 CA ALA A 27 -2.066 2.194 1.405 1.00 0.00 C ATOM 391 C ALA A 27 -2.422 3.632 0.975 1.00 0.00 C ATOM 392 O ALA A 27 -1.996 4.598 1.614 1.00 0.00 O ATOM 393 CB ALA A 27 -1.165 1.488 0.384 1.00 0.00 C ATOM 0 H ALA A 27 -3.256 0.491 1.154 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.513 2.293 2.339 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.278 2.094 0.201 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.866 0.515 0.774 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.710 1.353 -0.550 1.00 0.00 H new ATOM 399 N ARG A 28 -3.267 3.783 -0.058 1.00 0.00 N ATOM 400 CA ARG A 28 -3.739 5.088 -0.564 1.00 0.00 C ATOM 401 C ARG A 28 -4.557 5.906 0.439 1.00 0.00 C ATOM 402 O ARG A 28 -4.550 7.134 0.373 1.00 0.00 O ATOM 403 CB ARG A 28 -4.517 4.911 -1.877 1.00 0.00 C ATOM 404 CG ARG A 28 -5.852 4.156 -1.734 1.00 0.00 C ATOM 405 CD ARG A 28 -6.717 4.227 -3.003 1.00 0.00 C ATOM 406 NE ARG A 28 -7.106 5.612 -3.346 1.00 0.00 N ATOM 407 CZ ARG A 28 -7.947 6.411 -2.709 1.00 0.00 C ATOM 408 NH1 ARG A 28 -8.630 6.022 -1.669 1.00 0.00 N ATOM 409 NH2 ARG A 28 -8.115 7.639 -3.107 1.00 0.00 N ATOM 0 H ARG A 28 -3.649 2.991 -0.575 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.835 5.670 -0.743 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.715 5.895 -2.302 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.887 4.377 -2.588 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.650 3.112 -1.496 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.411 4.571 -0.895 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.169 3.790 -3.837 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.615 3.625 -2.861 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.670 6.002 -4.182 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.526 5.070 -1.318 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.268 6.670 -1.207 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.597 7.989 -3.913 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.764 8.251 -2.613 1.00 0.00 H new ATOM 423 N CYS A 29 -5.241 5.251 1.378 1.00 0.00 N ATOM 424 CA CYS A 29 -6.072 5.894 2.405 1.00 0.00 C ATOM 425 C CYS A 29 -5.262 6.816 3.337 1.00 0.00 C ATOM 426 O CYS A 29 -5.754 7.854 3.785 1.00 0.00 O ATOM 427 CB CYS A 29 -6.791 4.806 3.211 1.00 0.00 C ATOM 428 SG CYS A 29 -8.227 5.383 4.153 1.00 0.00 S ATOM 0 H CYS A 29 -5.234 4.234 1.450 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.797 6.534 1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.114 4.021 2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.079 4.354 3.901 1.00 0.00 H new ATOM 0 HG CYS A 29 -8.757 4.383 4.792 1.00 0.00 H new ATOM 433 N ASN A 30 -3.991 6.473 3.581 1.00 0.00 N ATOM 434 CA ASN A 30 -3.007 7.294 4.289 1.00 0.00 C ATOM 435 C ASN A 30 -2.472 8.496 3.466 1.00 0.00 C ATOM 436 O ASN A 30 -1.699 9.302 3.987 1.00 0.00 O ATOM 437 CB ASN A 30 -1.873 6.356 4.739 1.00 0.00 C ATOM 438 CG ASN A 30 -2.219 5.620 6.022 1.00 0.00 C ATOM 439 OD1 ASN A 30 -2.205 6.182 7.109 1.00 0.00 O ATOM 440 ND2 ASN A 30 -2.546 4.348 5.953 1.00 0.00 N ATOM 0 H ASN A 30 -3.607 5.578 3.277 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.493 7.763 5.145 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.666 5.632 3.950 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.961 6.935 4.887 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.786 3.836 6.802 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.560 3.873 5.050 1.00 0.00 H new ATOM 447 N GLY A 31 -2.868 8.634 2.195 1.00 0.00 N ATOM 448 CA GLY A 31 -2.506 9.732 1.287 1.00 0.00 C ATOM 449 C GLY A 31 -1.217 9.512 0.481 1.00 0.00 C ATOM 450 O GLY A 31 -0.909 10.309 -0.408 1.00 0.00 O ATOM 0 H GLY A 31 -3.479 7.950 1.749 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.329 9.893 0.590 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.399 10.646 1.871 1.00 0.00 H new ATOM 454 N VAL A 32 -0.464 8.442 0.760 1.00 0.00 N ATOM 455 CA VAL A 32 0.753 8.030 0.057 1.00 0.00 C ATOM 456 C VAL A 32 0.447 7.024 -1.057 1.00 0.00 C ATOM 457 O VAL A 32 -0.446 6.185 -0.930 1.00 0.00 O ATOM 458 CB VAL A 32 1.754 7.418 1.057 1.00 0.00 C ATOM 459 CG1 VAL A 32 2.389 8.514 1.920 1.00 0.00 C ATOM 460 CG2 VAL A 32 1.173 6.341 1.987 1.00 0.00 C ATOM 0 H VAL A 32 -0.701 7.808 1.523 1.00 0.00 H new ATOM 0 HA VAL A 32 1.190 8.916 -0.403 1.00 0.00 H new ATOM 0 HB VAL A 32 2.494 6.921 0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.093 8.064 2.620 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.916 9.221 1.280 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.610 9.037 2.475 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.955 5.974 2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.365 6.770 2.580 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.786 5.515 1.390 1.00 0.00 H new ATOM 470 N SER A 33 1.201 7.079 -2.155 1.00 0.00 N ATOM 471 CA SER A 33 1.173 6.104 -3.242 1.00 0.00 C ATOM 472 C SER A 33 2.077 4.903 -2.958 1.00 0.00 C ATOM 473 O SER A 33 3.001 4.958 -2.139 1.00 0.00 O ATOM 474 CB SER A 33 1.618 6.782 -4.542 1.00 0.00 C ATOM 475 OG SER A 33 2.648 7.743 -4.331 1.00 0.00 O ATOM 0 H SER A 33 1.871 7.831 -2.316 1.00 0.00 H new ATOM 0 HA SER A 33 0.151 5.735 -3.334 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.971 6.024 -5.241 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.760 7.269 -5.006 1.00 0.00 H new ATOM 0 HG SER A 33 2.899 8.147 -5.188 1.00 0.00 H new ATOM 481 N ILE A 34 1.829 3.803 -3.672 1.00 0.00 N ATOM 482 CA ILE A 34 2.659 2.614 -3.663 1.00 0.00 C ATOM 483 C ILE A 34 3.963 2.876 -4.435 1.00 0.00 C ATOM 484 O ILE A 34 3.945 3.359 -5.571 1.00 0.00 O ATOM 485 CB ILE A 34 1.845 1.399 -4.156 1.00 0.00 C ATOM 486 CG1 ILE A 34 1.668 1.240 -5.684 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.486 1.328 -3.428 1.00 0.00 C ATOM 488 CD1 ILE A 34 1.103 -0.132 -6.079 1.00 0.00 C ATOM 0 H ILE A 34 1.020 3.721 -4.288 1.00 0.00 H new ATOM 0 HA ILE A 34 2.968 2.365 -2.648 1.00 0.00 H new ATOM 0 HB ILE A 34 2.470 0.546 -3.893 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.002 2.021 -6.051 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.631 1.386 -6.174 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.075 0.465 -3.788 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.653 1.231 -2.355 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.081 2.238 -3.626 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.001 -0.185 -7.163 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.780 -0.916 -5.740 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.126 -0.271 -5.615 1.00 0.00 H new ATOM 500 N LYS A 35 5.106 2.586 -3.809 1.00 0.00 N ATOM 501 CA LYS A 35 6.423 2.567 -4.465 1.00 0.00 C ATOM 502 C LYS A 35 6.621 1.290 -5.291 1.00 0.00 C ATOM 503 O LYS A 35 7.169 1.355 -6.393 1.00 0.00 O ATOM 504 CB LYS A 35 7.548 2.733 -3.418 1.00 0.00 C ATOM 505 CG LYS A 35 8.495 3.900 -3.744 1.00 0.00 C ATOM 506 CD LYS A 35 9.266 3.703 -5.057 1.00 0.00 C ATOM 507 CE LYS A 35 10.242 4.863 -5.289 1.00 0.00 C ATOM 508 NZ LYS A 35 10.962 4.715 -6.582 1.00 0.00 N ATOM 0 H LYS A 35 5.147 2.354 -2.817 1.00 0.00 H new ATOM 0 HA LYS A 35 6.468 3.409 -5.156 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.104 2.895 -2.436 1.00 0.00 H new ATOM 0 HB3 LYS A 35 8.123 1.809 -3.359 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.917 4.822 -3.804 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.206 4.022 -2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.813 2.761 -5.026 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.566 3.638 -5.890 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.697 5.807 -5.280 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.962 4.904 -4.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.614 5.515 -6.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.501 3.826 -6.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.275 4.701 -7.362 1.00 0.00 H new ATOM 522 N SER A 36 6.163 0.143 -4.779 1.00 0.00 N ATOM 523 CA SER A 36 6.145 -1.141 -5.497 1.00 0.00 C ATOM 524 C SER A 36 5.068 -2.104 -4.980 1.00 0.00 C ATOM 525 O SER A 36 4.427 -1.877 -3.949 1.00 0.00 O ATOM 526 CB SER A 36 7.526 -1.807 -5.419 1.00 0.00 C ATOM 527 OG SER A 36 7.651 -2.833 -6.392 1.00 0.00 O ATOM 0 H SER A 36 5.786 0.077 -3.834 1.00 0.00 H new ATOM 0 HA SER A 36 5.896 -0.918 -6.534 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.304 -1.059 -5.572 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.677 -2.224 -4.423 1.00 0.00 H new ATOM 0 HG SER A 36 8.539 -3.242 -6.324 1.00 0.00 H new ATOM 533 N GLU A 37 4.877 -3.195 -5.714 1.00 0.00 N ATOM 534 CA GLU A 37 4.004 -4.323 -5.414 1.00 0.00 C ATOM 535 C GLU A 37 4.677 -5.370 -4.510 1.00 0.00 C ATOM 536 O GLU A 37 5.900 -5.542 -4.514 1.00 0.00 O ATOM 537 CB GLU A 37 3.510 -4.934 -6.735 1.00 0.00 C ATOM 538 CG GLU A 37 4.546 -5.244 -7.837 1.00 0.00 C ATOM 539 CD GLU A 37 5.448 -6.468 -7.556 1.00 0.00 C ATOM 540 OE1 GLU A 37 4.928 -7.538 -7.156 1.00 0.00 O ATOM 541 OE2 GLU A 37 6.675 -6.392 -7.814 1.00 0.00 O ATOM 0 H GLU A 37 5.365 -3.323 -6.600 1.00 0.00 H new ATOM 0 HA GLU A 37 3.150 -3.959 -4.843 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.991 -5.863 -6.497 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.770 -4.255 -7.158 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.018 -5.408 -8.776 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.180 -4.368 -7.976 1.00 0.00 H new ATOM 548 N GLY A 38 3.858 -6.079 -3.728 1.00 0.00 N ATOM 549 CA GLY A 38 4.277 -6.982 -2.661 1.00 0.00 C ATOM 550 C GLY A 38 4.745 -6.228 -1.412 1.00 0.00 C ATOM 551 O GLY A 38 5.099 -5.046 -1.452 1.00 0.00 O ATOM 0 H GLY A 38 2.844 -6.035 -3.828 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.448 -7.639 -2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.085 -7.618 -3.023 1.00 0.00 H new ATOM 555 N SER A 39 4.798 -6.939 -0.289 1.00 0.00 N ATOM 556 CA SER A 39 5.540 -6.516 0.905 1.00 0.00 C ATOM 557 C SER A 39 7.021 -6.344 0.555 1.00 0.00 C ATOM 558 O SER A 39 7.620 -7.230 -0.063 1.00 0.00 O ATOM 559 CB SER A 39 5.436 -7.560 2.017 1.00 0.00 C ATOM 560 OG SER A 39 4.100 -8.013 2.191 1.00 0.00 O ATOM 0 H SER A 39 4.324 -7.835 -0.177 1.00 0.00 H new ATOM 0 HA SER A 39 5.109 -5.576 1.249 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.080 -8.408 1.781 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.800 -7.133 2.952 1.00 0.00 H new ATOM 0 HG SER A 39 4.072 -8.680 2.908 1.00 0.00 H new ATOM 566 N CYS A 40 7.619 -5.209 0.915 1.00 0.00 N ATOM 567 CA CYS A 40 9.003 -4.921 0.523 1.00 0.00 C ATOM 568 C CYS A 40 10.047 -5.743 1.306 1.00 0.00 C ATOM 569 O CYS A 40 9.812 -6.126 2.459 1.00 0.00 O ATOM 570 CB CYS A 40 9.312 -3.416 0.563 1.00 0.00 C ATOM 571 SG CYS A 40 8.365 -2.352 1.681 1.00 0.00 S ATOM 0 H CYS A 40 7.175 -4.479 1.472 1.00 0.00 H new ATOM 0 HA CYS A 40 9.088 -5.245 -0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.366 -3.304 0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.184 -3.027 -0.447 1.00 0.00 H new