USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 238 hydrogens (2 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 6 SER OG : rot -77:sc= 0.892 USER MOD Set 1.2: A 7 LYS NZ :NH3+ -150:sc= -0.467 (180deg=-2.13!) USER MOD Set 1.3: A 10 TYR OH : rot 180:sc= -0.0846 USER MOD Set 2.1: A 1 VAL N :NH3+ -176:sc= 0.228 (180deg=-0.677) USER MOD Set 2.2: A 28 SER OG : rot 46:sc= 0.911! USER MOD Single : A 2 SER OG : rot 31:sc= 0.315 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.0509 (180deg=-0.283) USER MOD Single : A 16 GLN : amide:sc= -0.758 X(o=-0.76,f=-0.31) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.129 K(o=-0.13,f=-2.3) USER MOD Single : A 23 LYS NZ :NH3+ 151:sc= -0.138 (180deg=-0.813) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0.21) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.101) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.222 -0.123 -0.934 1.00 1.00 N ATOM 2 CA VAL A 1 2.542 0.508 -1.179 1.00 1.00 C ATOM 3 C VAL A 1 3.584 -0.606 -1.310 1.00 1.00 C ATOM 4 O VAL A 1 4.561 -0.656 -0.587 1.00 1.00 O ATOM 5 CB VAL A 1 2.891 1.466 0.004 1.00 1.00 C ATOM 6 CG1 VAL A 1 4.183 2.274 -0.283 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.739 2.474 0.231 1.00 1.00 C ATOM 0 H1 VAL A 1 0.486 0.611 -0.909 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.013 -0.797 -1.697 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.241 -0.626 -0.024 1.00 1.00 H new ATOM 0 HA VAL A 1 2.526 1.098 -2.095 1.00 1.00 H new ATOM 0 HB VAL A 1 3.041 0.845 0.888 1.00 1.00 H new ATOM 0 HG11 VAL A 1 4.397 2.930 0.561 1.00 1.00 H new ATOM 0 HG12 VAL A 1 5.017 1.587 -0.429 1.00 1.00 H new ATOM 0 HG13 VAL A 1 4.045 2.873 -1.183 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.993 3.137 1.058 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.588 3.064 -0.673 1.00 1.00 H new ATOM 0 HG23 VAL A 1 0.823 1.933 0.468 1.00 1.00 H new ATOM 19 N SER A 2 3.320 -1.486 -2.247 1.00 1.00 N ATOM 20 CA SER A 2 4.220 -2.655 -2.521 1.00 1.00 C ATOM 21 C SER A 2 5.700 -2.298 -2.443 1.00 1.00 C ATOM 22 O SER A 2 6.133 -1.336 -3.049 1.00 1.00 O ATOM 23 CB SER A 2 3.880 -3.212 -3.925 1.00 1.00 C ATOM 24 OG SER A 2 4.040 -2.116 -4.822 1.00 1.00 O ATOM 0 H SER A 2 2.498 -1.442 -2.849 1.00 1.00 H new ATOM 0 HA SER A 2 4.046 -3.405 -1.749 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.543 -4.036 -4.191 1.00 1.00 H new ATOM 0 HB3 SER A 2 2.862 -3.599 -3.957 1.00 1.00 H new ATOM 0 HG SER A 2 4.735 -1.514 -4.482 1.00 1.00 H new ATOM 30 N CYS A 3 6.424 -3.089 -1.692 1.00 1.00 N ATOM 31 CA CYS A 3 7.896 -2.827 -1.540 1.00 1.00 C ATOM 32 C CYS A 3 8.691 -4.053 -2.004 1.00 1.00 C ATOM 33 O CYS A 3 8.116 -4.985 -2.531 1.00 1.00 O ATOM 34 CB CYS A 3 8.144 -2.519 -0.075 1.00 1.00 C ATOM 35 SG CYS A 3 7.576 -3.841 0.993 1.00 1.00 S ATOM 0 H CYS A 3 6.069 -3.897 -1.181 1.00 1.00 H new ATOM 0 HA CYS A 3 8.221 -1.986 -2.153 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.210 -2.355 0.086 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.635 -1.593 0.192 1.00 1.00 H new ATOM 40 N THR A 4 9.987 -4.025 -1.803 1.00 1.00 N ATOM 41 CA THR A 4 10.845 -5.180 -2.224 1.00 1.00 C ATOM 42 C THR A 4 11.498 -5.833 -1.004 1.00 1.00 C ATOM 43 O THR A 4 11.502 -7.042 -0.874 1.00 1.00 O ATOM 44 CB THR A 4 11.920 -4.653 -3.192 1.00 1.00 C ATOM 45 OG1 THR A 4 11.185 -4.038 -4.242 1.00 1.00 O ATOM 46 CG2 THR A 4 12.677 -5.803 -3.885 1.00 1.00 C ATOM 0 H THR A 4 10.489 -3.252 -1.365 1.00 1.00 H new ATOM 0 HA THR A 4 10.236 -5.936 -2.719 1.00 1.00 H new ATOM 0 HB THR A 4 12.621 -4.018 -2.650 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.806 -3.672 -4.906 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.427 -5.390 -4.560 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.167 -6.421 -3.133 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.973 -6.412 -4.453 1.00 1.00 H new ATOM 54 N GLY A 5 12.032 -5.000 -0.150 1.00 1.00 N ATOM 55 CA GLY A 5 12.710 -5.482 1.078 1.00 1.00 C ATOM 56 C GLY A 5 12.545 -4.487 2.227 1.00 1.00 C ATOM 57 O GLY A 5 11.934 -3.444 2.080 1.00 1.00 O ATOM 0 H GLY A 5 12.024 -3.986 -0.259 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.298 -6.449 1.368 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.770 -5.635 0.875 1.00 1.00 H new ATOM 61 N SER A 6 13.109 -4.839 3.352 1.00 1.00 N ATOM 62 CA SER A 6 13.033 -3.952 4.553 1.00 1.00 C ATOM 63 C SER A 6 13.861 -2.708 4.194 1.00 1.00 C ATOM 64 O SER A 6 13.485 -1.596 4.503 1.00 1.00 O ATOM 65 CB SER A 6 13.627 -4.707 5.753 1.00 1.00 C ATOM 66 OG SER A 6 13.531 -3.791 6.835 1.00 1.00 O ATOM 0 H SER A 6 13.623 -5.709 3.493 1.00 1.00 H new ATOM 0 HA SER A 6 12.016 -3.665 4.820 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.073 -5.623 5.959 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.662 -4.995 5.568 1.00 1.00 H new ATOM 0 HG SER A 6 14.238 -3.117 6.757 1.00 1.00 H new ATOM 72 N LYS A 7 14.970 -2.960 3.546 1.00 1.00 N ATOM 73 CA LYS A 7 15.909 -1.882 3.100 1.00 1.00 C ATOM 74 C LYS A 7 15.162 -0.948 2.140 1.00 1.00 C ATOM 75 O LYS A 7 15.412 0.225 2.085 1.00 1.00 O ATOM 76 CB LYS A 7 17.109 -2.538 2.393 1.00 1.00 C ATOM 77 CG LYS A 7 18.167 -3.130 3.378 1.00 1.00 C ATOM 78 CD LYS A 7 17.602 -4.130 4.429 1.00 1.00 C ATOM 79 CE LYS A 7 17.081 -3.378 5.677 1.00 1.00 C ATOM 80 NZ LYS A 7 16.744 -4.339 6.766 1.00 1.00 N ATOM 0 H LYS A 7 15.274 -3.902 3.299 1.00 1.00 H new ATOM 0 HA LYS A 7 16.270 -1.303 3.950 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.746 -3.333 1.742 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.593 -1.799 1.755 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.939 -3.635 2.797 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.651 -2.307 3.905 1.00 1.00 H new ATOM 0 HD2 LYS A 7 16.794 -4.712 3.986 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.380 -4.835 4.722 1.00 1.00 H new ATOM 0 HE2 LYS A 7 17.837 -2.675 6.026 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.199 -2.794 5.414 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 15.974 -3.950 7.347 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 16.441 -5.243 6.350 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.582 -4.496 7.362 1.00 1.00 H new ATOM 94 N ASP A 8 14.252 -1.539 1.406 1.00 1.00 N ATOM 95 CA ASP A 8 13.429 -0.772 0.424 1.00 1.00 C ATOM 96 C ASP A 8 12.491 0.088 1.260 1.00 1.00 C ATOM 97 O ASP A 8 12.291 1.254 0.983 1.00 1.00 O ATOM 98 CB ASP A 8 12.621 -1.762 -0.414 1.00 1.00 C ATOM 99 CG ASP A 8 11.968 -1.068 -1.621 1.00 1.00 C ATOM 100 OD1 ASP A 8 12.722 -0.590 -2.453 1.00 1.00 O ATOM 101 OD2 ASP A 8 10.747 -1.055 -1.647 1.00 1.00 O ATOM 0 H ASP A 8 14.042 -2.536 1.448 1.00 1.00 H new ATOM 0 HA ASP A 8 14.035 -0.163 -0.248 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.272 -2.564 -0.761 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.850 -2.222 0.205 1.00 1.00 H new ATOM 106 N CYS A 9 11.956 -0.534 2.271 1.00 1.00 N ATOM 107 CA CYS A 9 11.009 0.127 3.215 1.00 1.00 C ATOM 108 C CYS A 9 11.712 1.162 4.122 1.00 1.00 C ATOM 109 O CYS A 9 11.058 1.999 4.720 1.00 1.00 O ATOM 110 CB CYS A 9 10.343 -0.915 4.080 1.00 1.00 C ATOM 111 SG CYS A 9 8.936 -0.386 5.081 1.00 1.00 S ATOM 0 H CYS A 9 12.143 -1.512 2.491 1.00 1.00 H new ATOM 0 HA CYS A 9 10.269 0.656 2.614 1.00 1.00 H new ATOM 0 HB2 CYS A 9 10.010 -1.727 3.434 1.00 1.00 H new ATOM 0 HB3 CYS A 9 11.097 -1.329 4.750 1.00 1.00 H new ATOM 116 N TYR A 10 13.020 1.080 4.195 1.00 1.00 N ATOM 117 CA TYR A 10 13.816 2.023 5.037 1.00 1.00 C ATOM 118 C TYR A 10 13.853 3.453 4.489 1.00 1.00 C ATOM 119 O TYR A 10 13.910 4.395 5.254 1.00 1.00 O ATOM 120 CB TYR A 10 15.243 1.496 5.152 1.00 1.00 C ATOM 121 CG TYR A 10 15.388 0.398 6.241 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.302 -0.208 6.843 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.657 0.028 6.638 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.486 -1.173 7.809 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.837 -0.930 7.606 1.00 1.00 C ATOM 126 CZ TYR A 10 15.752 -1.543 8.198 1.00 1.00 C ATOM 127 OH TYR A 10 15.941 -2.512 9.164 1.00 1.00 O ATOM 0 H TYR A 10 13.577 0.386 3.697 1.00 1.00 H new ATOM 0 HA TYR A 10 13.326 2.073 6.009 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.556 1.091 4.189 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.914 2.323 5.383 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.301 0.077 6.554 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.517 0.496 6.183 1.00 1.00 H new ATOM 0 HE1 TYR A 10 13.628 -1.643 8.265 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.837 -1.206 7.906 1.00 1.00 H new ATOM 0 HH TYR A 10 16.901 -2.645 9.311 1.00 1.00 H new ATOM 137 N ALA A 11 13.823 3.586 3.190 1.00 1.00 N ATOM 138 CA ALA A 11 13.852 4.946 2.569 1.00 1.00 C ATOM 139 C ALA A 11 12.570 5.753 2.912 1.00 1.00 C ATOM 140 O ALA A 11 12.691 6.899 3.299 1.00 1.00 O ATOM 141 CB ALA A 11 13.995 4.786 1.039 1.00 1.00 C ATOM 0 H ALA A 11 13.780 2.810 2.529 1.00 1.00 H new ATOM 0 HA ALA A 11 14.700 5.502 2.968 1.00 1.00 H new ATOM 0 HB1 ALA A 11 14.018 5.770 0.571 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.920 4.255 0.814 1.00 1.00 H new ATOM 0 HB3 ALA A 11 13.148 4.219 0.652 1.00 1.00 H new ATOM 147 N PRO A 12 11.390 5.170 2.783 1.00 1.00 N ATOM 148 CA PRO A 12 10.112 5.851 3.120 1.00 1.00 C ATOM 149 C PRO A 12 10.085 5.890 4.644 1.00 1.00 C ATOM 150 O PRO A 12 9.801 6.923 5.208 1.00 1.00 O ATOM 151 CB PRO A 12 9.029 4.984 2.484 1.00 1.00 C ATOM 152 CG PRO A 12 9.622 3.580 2.649 1.00 1.00 C ATOM 153 CD PRO A 12 11.124 3.787 2.316 1.00 1.00 C ATOM 0 HA PRO A 12 9.977 6.870 2.757 1.00 1.00 H new ATOM 0 HB2 PRO A 12 8.071 5.086 2.993 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.863 5.238 1.437 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.483 3.201 3.661 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.155 2.864 1.973 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.754 3.061 2.830 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.318 3.678 1.249 1.00 1.00 H new ATOM 161 N CYS A 13 10.374 4.761 5.255 1.00 1.00 N ATOM 162 CA CYS A 13 10.395 4.678 6.772 1.00 1.00 C ATOM 163 C CYS A 13 11.060 5.928 7.362 1.00 1.00 C ATOM 164 O CYS A 13 10.527 6.643 8.193 1.00 1.00 O ATOM 165 CB CYS A 13 11.188 3.441 7.161 1.00 1.00 C ATOM 166 SG CYS A 13 11.946 3.227 8.790 1.00 1.00 S ATOM 0 H CYS A 13 10.597 3.889 4.776 1.00 1.00 H new ATOM 0 HA CYS A 13 9.378 4.618 7.159 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.524 2.589 7.015 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.992 3.347 6.431 1.00 1.00 H new ATOM 171 N ARG A 14 12.250 6.092 6.853 1.00 1.00 N ATOM 172 CA ARG A 14 13.143 7.227 7.222 1.00 1.00 C ATOM 173 C ARG A 14 12.451 8.544 6.874 1.00 1.00 C ATOM 174 O ARG A 14 12.198 9.349 7.748 1.00 1.00 O ATOM 175 CB ARG A 14 14.447 7.072 6.462 1.00 1.00 C ATOM 176 CG ARG A 14 15.415 8.161 6.752 1.00 1.00 C ATOM 177 CD ARG A 14 16.730 7.921 5.994 1.00 1.00 C ATOM 178 NE ARG A 14 17.652 9.055 6.305 1.00 1.00 N ATOM 179 CZ ARG A 14 18.081 9.829 5.344 1.00 1.00 C ATOM 180 NH1 ARG A 14 17.303 10.777 4.904 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.274 9.624 4.857 1.00 1.00 N ATOM 0 H ARG A 14 12.656 5.457 6.166 1.00 1.00 H new ATOM 0 HA ARG A 14 13.354 7.229 8.291 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.899 6.113 6.716 1.00 1.00 H new ATOM 0 HB3 ARG A 14 14.239 7.052 5.392 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.990 9.122 6.461 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.608 8.209 7.824 1.00 1.00 H new ATOM 0 HD2 ARG A 14 17.176 6.973 6.294 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.547 7.861 4.921 1.00 1.00 H new ATOM 0 HE ARG A 14 17.946 9.225 7.267 1.00 1.00 H new ATOM 0 HH11 ARG A 14 16.376 10.905 5.309 1.00 1.00 H new ATOM 0 HH12 ARG A 14 17.621 11.391 4.154 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.853 8.870 5.227 1.00 1.00 H new ATOM 0 HH22 ARG A 14 19.627 10.217 4.106 1.00 1.00 H new ATOM 195 N LYS A 15 12.174 8.703 5.601 1.00 1.00 N ATOM 196 CA LYS A 15 11.492 9.931 5.078 1.00 1.00 C ATOM 197 C LYS A 15 10.366 10.403 6.016 1.00 1.00 C ATOM 198 O LYS A 15 10.263 11.573 6.330 1.00 1.00 O ATOM 199 CB LYS A 15 10.920 9.613 3.677 1.00 1.00 C ATOM 200 CG LYS A 15 10.298 10.886 3.049 1.00 1.00 C ATOM 201 CD LYS A 15 9.740 10.591 1.633 1.00 1.00 C ATOM 202 CE LYS A 15 8.580 9.567 1.680 1.00 1.00 C ATOM 203 NZ LYS A 15 7.476 10.066 2.550 1.00 1.00 N ATOM 0 H LYS A 15 12.399 8.014 4.884 1.00 1.00 H new ATOM 0 HA LYS A 15 12.220 10.740 5.019 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.711 9.230 3.032 1.00 1.00 H new ATOM 0 HB3 LYS A 15 10.165 8.831 3.754 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.498 11.258 3.689 1.00 1.00 H new ATOM 0 HG3 LYS A 15 11.051 11.672 2.991 1.00 1.00 H new ATOM 0 HD2 LYS A 15 9.390 11.518 1.179 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.539 10.207 0.999 1.00 1.00 H new ATOM 0 HE2 LYS A 15 8.204 9.388 0.673 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.945 8.612 2.058 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 6.621 9.496 2.388 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.759 9.990 3.548 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.277 11.061 2.322 1.00 1.00 H new ATOM 217 N GLN A 16 9.560 9.455 6.427 1.00 1.00 N ATOM 218 CA GLN A 16 8.418 9.745 7.334 1.00 1.00 C ATOM 219 C GLN A 16 8.885 10.095 8.747 1.00 1.00 C ATOM 220 O GLN A 16 8.728 11.209 9.207 1.00 1.00 O ATOM 221 CB GLN A 16 7.488 8.502 7.418 1.00 1.00 C ATOM 222 CG GLN A 16 6.195 8.871 8.174 1.00 1.00 C ATOM 223 CD GLN A 16 5.310 7.629 8.324 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.890 7.022 7.359 1.00 1.00 O ATOM 225 NE2 GLN A 16 5.007 7.217 9.524 1.00 1.00 N ATOM 0 H GLN A 16 9.652 8.474 6.164 1.00 1.00 H new ATOM 0 HA GLN A 16 7.886 10.602 6.922 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.246 8.148 6.416 1.00 1.00 H new ATOM 0 HB3 GLN A 16 8.000 7.687 7.929 1.00 1.00 H new ATOM 0 HG2 GLN A 16 6.440 9.275 9.156 1.00 1.00 H new ATOM 0 HG3 GLN A 16 5.656 9.650 7.634 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.356 7.721 10.339 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.422 6.391 9.647 1.00 1.00 H new ATOM 234 N THR A 17 9.448 9.093 9.370 1.00 1.00 N ATOM 235 CA THR A 17 9.960 9.203 10.752 1.00 1.00 C ATOM 236 C THR A 17 11.351 8.603 11.005 1.00 1.00 C ATOM 237 O THR A 17 12.215 9.272 11.536 1.00 1.00 O ATOM 238 CB THR A 17 8.865 8.553 11.650 1.00 1.00 C ATOM 239 OG1 THR A 17 9.454 8.319 12.922 1.00 1.00 O ATOM 240 CG2 THR A 17 8.399 7.166 11.111 1.00 1.00 C ATOM 0 H THR A 17 9.574 8.171 8.953 1.00 1.00 H new ATOM 0 HA THR A 17 10.131 10.254 10.983 1.00 1.00 H new ATOM 0 HB THR A 17 8.005 9.222 11.678 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.793 7.910 13.519 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.636 6.756 11.773 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.985 7.285 10.110 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.250 6.486 11.073 1.00 1.00 H new ATOM 248 N GLY A 18 11.521 7.364 10.619 1.00 1.00 N ATOM 249 CA GLY A 18 12.829 6.668 10.822 1.00 1.00 C ATOM 250 C GLY A 18 12.585 5.514 11.792 1.00 1.00 C ATOM 251 O GLY A 18 13.073 5.507 12.908 1.00 1.00 O ATOM 0 H GLY A 18 10.802 6.799 10.167 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.218 6.297 9.874 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.572 7.357 11.224 1.00 1.00 H new ATOM 255 N CYS A 19 11.825 4.569 11.305 1.00 1.00 N ATOM 256 CA CYS A 19 11.472 3.353 12.100 1.00 1.00 C ATOM 257 C CYS A 19 12.748 2.489 12.251 1.00 1.00 C ATOM 258 O CYS A 19 13.592 2.529 11.374 1.00 1.00 O ATOM 259 CB CYS A 19 10.381 2.598 11.323 1.00 1.00 C ATOM 260 SG CYS A 19 10.914 1.802 9.783 1.00 1.00 S ATOM 0 H CYS A 19 11.424 4.589 10.367 1.00 1.00 H new ATOM 0 HA CYS A 19 11.101 3.602 13.094 1.00 1.00 H new ATOM 0 HB2 CYS A 19 9.958 1.835 11.977 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.578 3.297 11.089 1.00 1.00 H new ATOM 265 N PRO A 20 12.877 1.739 13.327 1.00 1.00 N ATOM 266 CA PRO A 20 14.040 0.826 13.539 1.00 1.00 C ATOM 267 C PRO A 20 14.177 -0.152 12.373 1.00 1.00 C ATOM 268 O PRO A 20 15.095 -0.050 11.580 1.00 1.00 O ATOM 269 CB PRO A 20 13.748 0.171 14.903 1.00 1.00 C ATOM 270 CG PRO A 20 12.203 0.269 15.024 1.00 1.00 C ATOM 271 CD PRO A 20 11.916 1.669 14.463 1.00 1.00 C ATOM 0 HA PRO A 20 15.008 1.326 13.561 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.089 -0.864 14.933 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.249 0.696 15.716 1.00 1.00 H new ATOM 0 HG2 PRO A 20 11.700 -0.509 14.450 1.00 1.00 H new ATOM 0 HG3 PRO A 20 11.869 0.169 16.057 1.00 1.00 H new ATOM 0 HD2 PRO A 20 10.883 1.774 14.133 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.096 2.451 15.201 1.00 1.00 H new ATOM 279 N ASN A 21 13.254 -1.076 12.311 1.00 1.00 N ATOM 280 CA ASN A 21 13.235 -2.108 11.246 1.00 1.00 C ATOM 281 C ASN A 21 11.837 -2.170 10.632 1.00 1.00 C ATOM 282 O ASN A 21 10.895 -1.638 11.185 1.00 1.00 O ATOM 283 CB ASN A 21 13.613 -3.473 11.847 1.00 1.00 C ATOM 284 CG ASN A 21 15.062 -3.430 12.352 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.389 -2.737 13.294 1.00 1.00 O ATOM 286 ND2 ASN A 21 15.962 -4.155 11.748 1.00 1.00 N ATOM 0 H ASN A 21 12.489 -1.155 12.981 1.00 1.00 H new ATOM 0 HA ASN A 21 13.956 -1.853 10.469 1.00 1.00 H new ATOM 0 HB2 ASN A 21 12.939 -3.720 12.667 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.502 -4.255 11.096 1.00 1.00 H new ATOM 0 HD21 ASN A 21 16.930 -4.137 12.068 1.00 1.00 H new ATOM 0 HD22 ASN A 21 15.698 -4.741 10.956 1.00 1.00 H new ATOM 293 N ALA A 22 11.749 -2.819 9.501 1.00 1.00 N ATOM 294 CA ALA A 22 10.436 -2.952 8.796 1.00 1.00 C ATOM 295 C ALA A 22 10.206 -4.386 8.304 1.00 1.00 C ATOM 296 O ALA A 22 11.133 -5.169 8.222 1.00 1.00 O ATOM 297 CB ALA A 22 10.439 -1.978 7.619 1.00 1.00 C ATOM 0 H ALA A 22 12.535 -3.267 9.030 1.00 1.00 H new ATOM 0 HA ALA A 22 9.625 -2.720 9.486 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.492 -2.051 7.084 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.569 -0.961 7.989 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.258 -2.226 6.944 1.00 1.00 H new ATOM 303 N LYS A 23 8.965 -4.677 7.991 1.00 1.00 N ATOM 304 CA LYS A 23 8.593 -6.040 7.487 1.00 1.00 C ATOM 305 C LYS A 23 7.941 -5.713 6.141 1.00 1.00 C ATOM 306 O LYS A 23 6.761 -5.439 6.048 1.00 1.00 O ATOM 307 CB LYS A 23 7.587 -6.729 8.458 1.00 1.00 C ATOM 308 CG LYS A 23 7.510 -8.266 8.259 1.00 1.00 C ATOM 309 CD LYS A 23 7.034 -8.695 6.839 1.00 1.00 C ATOM 310 CE LYS A 23 8.226 -8.972 5.898 1.00 1.00 C ATOM 311 NZ LYS A 23 9.047 -10.099 6.423 1.00 1.00 N ATOM 0 H LYS A 23 8.186 -4.022 8.064 1.00 1.00 H new ATOM 0 HA LYS A 23 9.431 -6.732 7.406 1.00 1.00 H new ATOM 0 HB2 LYS A 23 7.878 -6.515 9.486 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.596 -6.299 8.312 1.00 1.00 H new ATOM 0 HG2 LYS A 23 8.493 -8.697 8.447 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.831 -8.685 9.001 1.00 1.00 H new ATOM 0 HD2 LYS A 23 6.416 -9.590 6.917 1.00 1.00 H new ATOM 0 HD3 LYS A 23 6.408 -7.911 6.413 1.00 1.00 H new ATOM 0 HE2 LYS A 23 7.862 -9.213 4.899 1.00 1.00 H new ATOM 0 HE3 LYS A 23 8.841 -8.077 5.806 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 9.504 -10.594 5.631 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 9.776 -9.728 7.066 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 8.435 -10.763 6.940 1.00 1.00 H new ATOM 325 N CYS A 24 8.764 -5.760 5.127 1.00 1.00 N ATOM 326 CA CYS A 24 8.293 -5.459 3.748 1.00 1.00 C ATOM 327 C CYS A 24 7.681 -6.627 2.971 1.00 1.00 C ATOM 328 O CYS A 24 8.186 -7.731 2.999 1.00 1.00 O ATOM 329 CB CYS A 24 9.467 -4.926 2.951 1.00 1.00 C ATOM 330 SG CYS A 24 9.216 -5.000 1.165 1.00 1.00 S ATOM 0 H CYS A 24 9.753 -5.997 5.199 1.00 1.00 H new ATOM 0 HA CYS A 24 7.483 -4.740 3.873 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.654 -3.892 3.241 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.360 -5.496 3.209 1.00 1.00 H new ATOM 335 N ILE A 25 6.593 -6.313 2.302 1.00 1.00 N ATOM 336 CA ILE A 25 5.857 -7.300 1.480 1.00 1.00 C ATOM 337 C ILE A 25 5.673 -6.665 0.069 1.00 1.00 C ATOM 338 O ILE A 25 5.581 -5.455 -0.060 1.00 1.00 O ATOM 339 CB ILE A 25 4.491 -7.592 2.190 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.708 -7.635 3.755 1.00 1.00 C ATOM 341 CG2 ILE A 25 4.021 -8.990 1.738 1.00 1.00 C ATOM 342 CD1 ILE A 25 3.379 -7.581 4.517 1.00 1.00 C ATOM 0 H ILE A 25 6.181 -5.380 2.300 1.00 1.00 H new ATOM 0 HA ILE A 25 6.383 -8.248 1.370 1.00 1.00 H new ATOM 0 HB ILE A 25 3.764 -6.820 1.938 1.00 1.00 H new ATOM 0 HG12 ILE A 25 5.243 -8.546 4.023 1.00 1.00 H new ATOM 0 HG13 ILE A 25 5.335 -6.796 4.058 1.00 1.00 H new ATOM 0 HG21 ILE A 25 3.070 -9.226 2.215 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.896 -8.999 0.655 1.00 1.00 H new ATOM 0 HG23 ILE A 25 4.765 -9.734 2.024 1.00 1.00 H new ATOM 0 HD11 ILE A 25 3.573 -7.613 5.589 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.855 -6.657 4.270 1.00 1.00 H new ATOM 0 HD13 ILE A 25 2.763 -8.434 4.234 1.00 1.00 H new ATOM 354 N ASN A 26 5.600 -7.506 -0.922 1.00 1.00 N ATOM 355 CA ASN A 26 5.431 -7.006 -2.336 1.00 1.00 C ATOM 356 C ASN A 26 4.024 -6.476 -2.651 1.00 1.00 C ATOM 357 O ASN A 26 3.599 -6.396 -3.785 1.00 1.00 O ATOM 358 CB ASN A 26 5.792 -8.167 -3.285 1.00 1.00 C ATOM 359 CG ASN A 26 7.246 -8.592 -3.028 1.00 1.00 C ATOM 360 OD1 ASN A 26 8.173 -7.829 -3.209 1.00 1.00 O ATOM 361 ND2 ASN A 26 7.486 -9.803 -2.607 1.00 1.00 N ATOM 0 H ASN A 26 5.649 -8.520 -0.826 1.00 1.00 H new ATOM 0 HA ASN A 26 6.091 -6.149 -2.471 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.120 -9.009 -3.122 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.669 -7.857 -4.323 1.00 1.00 H new ATOM 0 HD21 ASN A 26 8.446 -10.102 -2.433 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.714 -10.451 -2.452 1.00 1.00 H new ATOM 368 N LYS A 27 3.361 -6.130 -1.581 1.00 1.00 N ATOM 369 CA LYS A 27 1.993 -5.580 -1.583 1.00 1.00 C ATOM 370 C LYS A 27 2.043 -4.253 -0.817 1.00 1.00 C ATOM 371 O LYS A 27 1.479 -3.269 -1.251 1.00 1.00 O ATOM 372 CB LYS A 27 1.031 -6.544 -0.878 1.00 1.00 C ATOM 373 CG LYS A 27 0.932 -7.889 -1.640 1.00 1.00 C ATOM 374 CD LYS A 27 2.071 -8.849 -1.211 1.00 1.00 C ATOM 375 CE LYS A 27 2.126 -10.055 -2.150 1.00 1.00 C ATOM 376 NZ LYS A 27 0.855 -10.834 -2.087 1.00 1.00 N ATOM 0 H LYS A 27 3.753 -6.218 -0.643 1.00 1.00 H new ATOM 0 HA LYS A 27 1.639 -5.435 -2.604 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.373 -6.724 0.141 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.043 -6.089 -0.807 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.034 -8.353 -1.444 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.987 -7.709 -2.714 1.00 1.00 H new ATOM 0 HD2 LYS A 27 3.025 -8.323 -1.227 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.908 -9.184 -0.186 1.00 1.00 H new ATOM 0 HE2 LYS A 27 2.301 -9.718 -3.172 1.00 1.00 H new ATOM 0 HE3 LYS A 27 2.964 -10.696 -1.877 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.979 -11.741 -2.582 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.606 -11.013 -1.093 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 0.093 -10.292 -2.542 1.00 1.00 H new ATOM 390 N SER A 28 2.727 -4.309 0.291 1.00 1.00 N ATOM 391 CA SER A 28 2.920 -3.149 1.219 1.00 1.00 C ATOM 392 C SER A 28 3.959 -3.559 2.259 1.00 1.00 C ATOM 393 O SER A 28 4.346 -4.710 2.341 1.00 1.00 O ATOM 394 CB SER A 28 1.603 -2.801 1.963 1.00 1.00 C ATOM 395 OG SER A 28 0.750 -2.188 1.011 1.00 1.00 O ATOM 0 H SER A 28 3.188 -5.161 0.611 1.00 1.00 H new ATOM 0 HA SER A 28 3.235 -2.279 0.644 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.142 -3.699 2.375 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.796 -2.129 2.799 1.00 1.00 H new ATOM 0 HG SER A 28 0.755 -2.711 0.182 1.00 1.00 H new ATOM 401 N CYS A 29 4.386 -2.598 3.026 1.00 1.00 N ATOM 402 CA CYS A 29 5.383 -2.868 4.080 1.00 1.00 C ATOM 403 C CYS A 29 4.799 -2.570 5.452 1.00 1.00 C ATOM 404 O CYS A 29 3.747 -1.977 5.580 1.00 1.00 O ATOM 405 CB CYS A 29 6.598 -2.019 3.874 1.00 1.00 C ATOM 406 SG CYS A 29 7.843 -2.081 5.187 1.00 1.00 S ATOM 0 H CYS A 29 4.079 -1.627 2.962 1.00 1.00 H new ATOM 0 HA CYS A 29 5.659 -3.921 4.024 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.071 -2.317 2.938 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.277 -0.984 3.753 1.00 1.00 H new ATOM 411 N LYS A 30 5.537 -3.010 6.433 1.00 1.00 N ATOM 412 CA LYS A 30 5.143 -2.816 7.856 1.00 1.00 C ATOM 413 C LYS A 30 6.214 -1.955 8.519 1.00 1.00 C ATOM 414 O LYS A 30 7.395 -2.185 8.333 1.00 1.00 O ATOM 415 CB LYS A 30 5.072 -4.183 8.524 1.00 1.00 C ATOM 416 CG LYS A 30 4.712 -4.111 10.029 1.00 1.00 C ATOM 417 CD LYS A 30 3.339 -3.450 10.286 1.00 1.00 C ATOM 418 CE LYS A 30 2.219 -4.322 9.697 1.00 1.00 C ATOM 419 NZ LYS A 30 0.894 -3.695 9.956 1.00 1.00 N ATOM 0 H LYS A 30 6.418 -3.508 6.304 1.00 1.00 H new ATOM 0 HA LYS A 30 4.173 -2.327 7.943 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.330 -4.793 8.009 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.033 -4.685 8.411 1.00 1.00 H new ATOM 0 HG2 LYS A 30 4.709 -5.118 10.446 1.00 1.00 H new ATOM 0 HG3 LYS A 30 5.484 -3.551 10.556 1.00 1.00 H new ATOM 0 HD2 LYS A 30 3.184 -3.318 11.357 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.314 -2.458 9.836 1.00 1.00 H new ATOM 0 HE2 LYS A 30 2.369 -4.445 8.624 1.00 1.00 H new ATOM 0 HE3 LYS A 30 2.252 -5.318 10.139 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 0.143 -4.292 9.554 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 0.749 -3.600 10.982 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 0.863 -2.754 9.514 1.00 1.00 H new ATOM 433 N CYS A 31 5.734 -1.006 9.278 1.00 1.00 N ATOM 434 CA CYS A 31 6.616 -0.055 10.012 1.00 1.00 C ATOM 435 C CYS A 31 6.498 -0.420 11.486 1.00 1.00 C ATOM 436 O CYS A 31 5.474 -0.913 11.920 1.00 1.00 O ATOM 437 CB CYS A 31 6.115 1.365 9.755 1.00 1.00 C ATOM 438 SG CYS A 31 6.995 2.774 10.482 1.00 1.00 S ATOM 0 H CYS A 31 4.737 -0.847 9.423 1.00 1.00 H new ATOM 0 HA CYS A 31 7.656 -0.109 9.692 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.098 1.514 8.675 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.082 1.413 10.100 1.00 1.00 H new ATOM 443 N TYR A 32 7.547 -0.171 12.219 1.00 1.00 N ATOM 444 CA TYR A 32 7.616 -0.449 13.635 1.00 1.00 C ATOM 445 C TYR A 32 7.334 0.884 14.207 1.00 1.00 C ATOM 446 O TYR A 32 6.255 1.127 14.711 1.00 1.00 O ATOM 447 CB TYR A 32 9.006 -1.000 13.728 1.00 1.00 C ATOM 448 CG TYR A 32 9.086 -2.529 13.488 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.017 -3.258 12.979 1.00 1.00 C ATOM 450 CD2 TYR A 32 10.260 -3.204 13.770 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.121 -4.613 12.758 1.00 1.00 C ATOM 452 CE2 TYR A 32 10.361 -4.561 13.548 1.00 1.00 C ATOM 453 CZ TYR A 32 9.295 -5.276 13.040 1.00 1.00 C ATOM 454 OH TYR A 32 9.398 -6.634 12.815 1.00 1.00 O ATOM 0 H TYR A 32 8.401 0.241 11.843 1.00 1.00 H new ATOM 0 HA TYR A 32 6.953 -1.148 14.146 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.638 -0.493 12.999 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.412 -0.774 14.714 1.00 1.00 H new ATOM 0 HD1 TYR A 32 7.089 -2.753 12.753 1.00 1.00 H new ATOM 0 HD2 TYR A 32 11.106 -2.663 14.168 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.278 -5.159 12.361 1.00 1.00 H new ATOM 0 HE2 TYR A 32 11.286 -5.071 13.774 1.00 1.00 H new ATOM 0 HH TYR A 32 10.294 -6.940 13.067 1.00 1.00 H new ATOM 464 N GLY A 33 8.335 1.697 14.103 1.00 1.00 N ATOM 465 CA GLY A 33 8.317 3.064 14.555 1.00 1.00 C ATOM 466 C GLY A 33 6.920 3.698 14.510 1.00 1.00 C ATOM 467 O GLY A 33 6.430 4.285 15.455 1.00 1.00 O ATOM 0 H GLY A 33 9.225 1.423 13.686 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.696 3.107 15.576 1.00 1.00 H new ATOM 0 HA3 GLY A 33 8.996 3.653 13.938 1.00 1.00 H new ATOM 471 N CYS A 34 6.361 3.513 13.338 1.00 1.00 N ATOM 472 CA CYS A 34 5.014 3.993 12.957 1.00 1.00 C ATOM 473 C CYS A 34 4.097 2.812 12.602 1.00 1.00 C ATOM 474 O CYS A 34 4.494 1.663 12.618 1.00 1.00 O ATOM 475 CB CYS A 34 5.162 4.937 11.759 1.00 1.00 C ATOM 476 SG CYS A 34 5.775 4.350 10.156 1.00 1.00 S ATOM 0 H CYS A 34 6.830 3.010 12.585 1.00 1.00 H new ATOM 0 HA CYS A 34 4.559 4.522 13.795 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.181 5.377 11.580 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.822 5.746 12.073 1.00 1.00 H new HETATM 481 N NH2 A 35 2.859 3.054 12.271 1.00 1.00 N TER 484 NH2 A 35