USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 12 LYS NZ :NH3+ 166:sc= 0.119 (180deg=-0.833) USER MOD Set 1.2: A 13 SER OG : rot 180:sc= 0.274 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -110:sc= -0.446 USER MOD Single : A 18 SER OG : rot 27:sc= 0.37 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0553 X(o=-0.055,f=-0.24) USER MOD Single : A 23 SER OG : rot 171:sc= 0.376 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -146:sc= -1.46 (180deg=-2.18) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.742 7.958 4.262 1.00 0.00 N ATOM 11 CA CYS A 2 7.073 6.631 4.425 1.00 0.00 C ATOM 12 C CYS A 2 6.768 6.017 3.049 1.00 0.00 C ATOM 13 O CYS A 2 7.415 6.333 2.068 1.00 0.00 O ATOM 14 CB CYS A 2 5.781 6.929 5.196 1.00 0.00 C ATOM 15 SG CYS A 2 4.605 7.798 4.124 1.00 0.00 S ATOM 0 HA CYS A 2 7.698 5.912 4.954 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.340 5.999 5.555 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.003 7.536 6.073 1.00 0.00 H new ATOM 20 N GLY A 3 5.792 5.140 2.970 1.00 0.00 N ATOM 21 CA GLY A 3 5.448 4.508 1.661 1.00 0.00 C ATOM 22 C GLY A 3 4.779 5.541 0.750 1.00 0.00 C ATOM 23 O GLY A 3 5.428 6.423 0.219 1.00 0.00 O ATOM 0 H GLY A 3 5.220 4.837 3.759 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.349 4.119 1.186 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.780 3.661 1.819 1.00 0.00 H new ATOM 27 N GLY A 4 3.486 5.439 0.563 1.00 0.00 N ATOM 28 CA GLY A 4 2.774 6.416 -0.315 1.00 0.00 C ATOM 29 C GLY A 4 1.726 5.692 -1.168 1.00 0.00 C ATOM 30 O GLY A 4 1.452 4.523 -0.970 1.00 0.00 O ATOM 0 H GLY A 4 2.894 4.721 0.981 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.293 7.181 0.295 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.490 6.926 -0.960 1.00 0.00 H new ATOM 34 N LEU A 5 1.139 6.382 -2.116 1.00 0.00 N ATOM 35 CA LEU A 5 0.101 5.746 -2.991 1.00 0.00 C ATOM 36 C LEU A 5 0.739 4.827 -4.042 1.00 0.00 C ATOM 37 O LEU A 5 0.049 4.101 -4.733 1.00 0.00 O ATOM 38 CB LEU A 5 -0.607 6.911 -3.685 1.00 0.00 C ATOM 39 CG LEU A 5 -1.417 7.710 -2.664 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.133 8.855 -3.380 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.450 6.795 -1.998 1.00 0.00 C ATOM 0 H LEU A 5 1.334 7.362 -2.323 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.579 5.127 -2.406 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.126 7.558 -4.167 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.264 6.534 -4.469 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.751 8.113 -1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.713 9.430 -2.658 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.397 9.505 -3.854 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.800 8.448 -4.140 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.027 7.366 -1.270 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.121 6.391 -2.756 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.938 5.976 -1.493 1.00 0.00 H new ATOM 53 N MET A 6 2.040 4.849 -4.170 1.00 0.00 N ATOM 54 CA MET A 6 2.708 3.975 -5.176 1.00 0.00 C ATOM 55 C MET A 6 4.048 3.477 -4.623 1.00 0.00 C ATOM 56 O MET A 6 5.049 3.443 -5.317 1.00 0.00 O ATOM 57 CB MET A 6 2.909 4.872 -6.399 1.00 0.00 C ATOM 58 CG MET A 6 3.117 4.001 -7.637 1.00 0.00 C ATOM 59 SD MET A 6 3.358 5.056 -9.087 1.00 0.00 S ATOM 60 CE MET A 6 2.450 4.026 -10.266 1.00 0.00 C ATOM 0 H MET A 6 2.668 5.435 -3.620 1.00 0.00 H new ATOM 0 HA MET A 6 2.125 3.088 -5.423 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.042 5.518 -6.537 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.771 5.523 -6.249 1.00 0.00 H new ATOM 0 HG2 MET A 6 3.983 3.354 -7.498 1.00 0.00 H new ATOM 0 HG3 MET A 6 2.254 3.352 -7.786 1.00 0.00 H new ATOM 0 HE1 MET A 6 2.469 4.495 -11.250 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.916 3.042 -10.324 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.417 3.919 -9.935 1.00 0.00 H new ATOM 70 N ALA A 7 4.070 3.090 -3.371 1.00 0.00 N ATOM 71 CA ALA A 7 5.335 2.591 -2.754 1.00 0.00 C ATOM 72 C ALA A 7 5.471 1.082 -2.983 1.00 0.00 C ATOM 73 O ALA A 7 4.831 0.285 -2.324 1.00 0.00 O ATOM 74 CB ALA A 7 5.202 2.906 -1.262 1.00 0.00 C ATOM 0 H ALA A 7 3.262 3.099 -2.749 1.00 0.00 H new ATOM 0 HA ALA A 7 6.221 3.057 -3.186 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.096 2.568 -0.738 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.086 3.981 -1.126 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.329 2.393 -0.858 1.00 0.00 H new ATOM 80 N GLY A 8 6.302 0.689 -3.917 1.00 0.00 N ATOM 81 CA GLY A 8 6.488 -0.766 -4.208 1.00 0.00 C ATOM 82 C GLY A 8 6.908 -1.500 -2.931 1.00 0.00 C ATOM 83 O GLY A 8 7.934 -1.207 -2.348 1.00 0.00 O ATOM 0 H GLY A 8 6.862 1.317 -4.493 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.561 -1.190 -4.595 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.246 -0.898 -4.980 1.00 0.00 H new ATOM 87 N CYS A 9 6.117 -2.448 -2.492 1.00 0.00 N ATOM 88 CA CYS A 9 6.466 -3.203 -1.248 1.00 0.00 C ATOM 89 C CYS A 9 6.684 -4.688 -1.555 1.00 0.00 C ATOM 90 O CYS A 9 7.653 -5.277 -1.114 1.00 0.00 O ATOM 91 CB CYS A 9 5.279 -3.007 -0.293 1.00 0.00 C ATOM 92 SG CYS A 9 3.709 -3.242 -1.166 1.00 0.00 S ATOM 0 H CYS A 9 5.246 -2.732 -2.940 1.00 0.00 H new ATOM 0 HA CYS A 9 7.395 -2.840 -0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.350 -3.714 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.315 -2.007 0.139 1.00 0.00 H new ATOM 97 N ASP A 10 5.795 -5.294 -2.305 1.00 0.00 N ATOM 98 CA ASP A 10 5.937 -6.745 -2.651 1.00 0.00 C ATOM 99 C ASP A 10 6.153 -7.582 -1.380 1.00 0.00 C ATOM 100 O ASP A 10 7.211 -8.144 -1.165 1.00 0.00 O ATOM 101 CB ASP A 10 7.161 -6.821 -3.574 1.00 0.00 C ATOM 102 CG ASP A 10 7.131 -8.131 -4.368 1.00 0.00 C ATOM 103 OD1 ASP A 10 6.492 -8.158 -5.408 1.00 0.00 O ATOM 104 OD2 ASP A 10 7.749 -9.085 -3.923 1.00 0.00 O ATOM 0 H ASP A 10 4.969 -4.841 -2.696 1.00 0.00 H new ATOM 0 HA ASP A 10 5.044 -7.141 -3.134 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.167 -5.971 -4.257 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.076 -6.763 -2.985 1.00 0.00 H new ATOM 109 N GLY A 11 5.155 -7.663 -0.535 1.00 0.00 N ATOM 110 CA GLY A 11 5.296 -8.458 0.719 1.00 0.00 C ATOM 111 C GLY A 11 4.254 -8.000 1.741 1.00 0.00 C ATOM 112 O GLY A 11 4.144 -6.827 2.048 1.00 0.00 O ATOM 0 H GLY A 11 4.249 -7.212 -0.662 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.167 -9.519 0.505 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.299 -8.335 1.128 1.00 0.00 H new ATOM 116 N LYS A 12 3.493 -8.925 2.273 1.00 0.00 N ATOM 117 CA LYS A 12 2.451 -8.564 3.291 1.00 0.00 C ATOM 118 C LYS A 12 3.100 -8.042 4.587 1.00 0.00 C ATOM 119 O LYS A 12 2.434 -7.475 5.431 1.00 0.00 O ATOM 120 CB LYS A 12 1.670 -9.860 3.563 1.00 0.00 C ATOM 121 CG LYS A 12 2.632 -10.990 3.953 1.00 0.00 C ATOM 122 CD LYS A 12 2.572 -11.225 5.465 1.00 0.00 C ATOM 123 CE LYS A 12 3.425 -12.448 5.828 1.00 0.00 C ATOM 124 NZ LYS A 12 4.825 -12.082 5.454 1.00 0.00 N ATOM 0 H LYS A 12 3.547 -9.918 2.047 1.00 0.00 H new ATOM 0 HA LYS A 12 1.801 -7.768 2.928 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.948 -9.696 4.363 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.104 -10.145 2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.367 -11.905 3.423 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.649 -10.733 3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.936 -10.345 5.995 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.540 -11.382 5.778 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.350 -12.678 6.891 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.093 -13.333 5.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.487 -12.759 5.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.926 -12.108 4.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.037 -11.124 5.799 1.00 0.00 H new ATOM 138 N SER A 13 4.393 -8.221 4.749 1.00 0.00 N ATOM 139 CA SER A 13 5.074 -7.724 5.987 1.00 0.00 C ATOM 140 C SER A 13 5.773 -6.380 5.720 1.00 0.00 C ATOM 141 O SER A 13 6.676 -5.990 6.437 1.00 0.00 O ATOM 142 CB SER A 13 6.098 -8.806 6.338 1.00 0.00 C ATOM 143 OG SER A 13 5.526 -9.707 7.276 1.00 0.00 O ATOM 0 H SER A 13 5.003 -8.689 4.078 1.00 0.00 H new ATOM 0 HA SER A 13 4.369 -7.550 6.800 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.400 -9.343 5.439 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.997 -8.351 6.755 1.00 0.00 H new ATOM 0 HG SER A 13 6.179 -10.402 7.502 1.00 0.00 H new ATOM 149 N THR A 14 5.358 -5.663 4.698 1.00 0.00 N ATOM 150 CA THR A 14 5.995 -4.343 4.390 1.00 0.00 C ATOM 151 C THR A 14 5.415 -3.245 5.295 1.00 0.00 C ATOM 152 O THR A 14 4.434 -3.452 5.987 1.00 0.00 O ATOM 153 CB THR A 14 5.658 -4.068 2.916 1.00 0.00 C ATOM 154 OG1 THR A 14 6.462 -2.993 2.439 1.00 0.00 O ATOM 155 CG2 THR A 14 4.172 -3.708 2.776 1.00 0.00 C ATOM 0 H THR A 14 4.606 -5.937 4.066 1.00 0.00 H new ATOM 0 HA THR A 14 7.071 -4.356 4.563 1.00 0.00 H new ATOM 0 HB THR A 14 5.861 -4.963 2.327 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.899 -2.205 2.289 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.942 -3.515 1.728 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.562 -4.537 3.135 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.956 -2.817 3.365 1.00 0.00 H new ATOM 163 N PHE A 15 6.013 -2.079 5.292 1.00 0.00 N ATOM 164 CA PHE A 15 5.499 -0.966 6.148 1.00 0.00 C ATOM 165 C PHE A 15 5.304 0.305 5.311 1.00 0.00 C ATOM 166 O PHE A 15 6.085 0.602 4.425 1.00 0.00 O ATOM 167 CB PHE A 15 6.575 -0.753 7.216 1.00 0.00 C ATOM 168 CG PHE A 15 6.539 -1.896 8.202 1.00 0.00 C ATOM 169 CD1 PHE A 15 5.494 -1.989 9.130 1.00 0.00 C ATOM 170 CD2 PHE A 15 7.551 -2.864 8.191 1.00 0.00 C ATOM 171 CE1 PHE A 15 5.460 -3.050 10.043 1.00 0.00 C ATOM 172 CE2 PHE A 15 7.517 -3.925 9.104 1.00 0.00 C ATOM 173 CZ PHE A 15 6.472 -4.016 10.030 1.00 0.00 C ATOM 0 H PHE A 15 6.835 -1.850 4.733 1.00 0.00 H new ATOM 0 HA PHE A 15 4.531 -1.201 6.591 1.00 0.00 H new ATOM 0 HB2 PHE A 15 7.558 -0.692 6.750 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.408 0.192 7.732 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.714 -1.242 9.141 1.00 0.00 H new ATOM 0 HD2 PHE A 15 8.359 -2.792 7.477 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.653 -3.123 10.757 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.297 -4.672 9.093 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.447 -4.833 10.736 1.00 0.00 H new ATOM 183 N CYS A 16 4.265 1.052 5.589 1.00 0.00 N ATOM 184 CA CYS A 16 4.002 2.308 4.816 1.00 0.00 C ATOM 185 C CYS A 16 3.834 3.496 5.781 1.00 0.00 C ATOM 186 O CYS A 16 4.401 3.509 6.858 1.00 0.00 O ATOM 187 CB CYS A 16 2.705 2.030 4.046 1.00 0.00 C ATOM 188 SG CYS A 16 3.011 0.768 2.784 1.00 0.00 S ATOM 0 H CYS A 16 3.584 0.847 6.320 1.00 0.00 H new ATOM 0 HA CYS A 16 4.820 2.568 4.144 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.928 1.693 4.732 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.343 2.946 3.579 1.00 0.00 H new ATOM 193 N CYS A 17 3.070 4.496 5.402 1.00 0.00 N ATOM 194 CA CYS A 17 2.877 5.683 6.294 1.00 0.00 C ATOM 195 C CYS A 17 2.075 5.300 7.544 1.00 0.00 C ATOM 196 O CYS A 17 2.589 5.319 8.646 1.00 0.00 O ATOM 197 CB CYS A 17 2.109 6.705 5.446 1.00 0.00 C ATOM 198 SG CYS A 17 3.058 8.243 5.346 1.00 0.00 S ATOM 0 H CYS A 17 2.572 4.540 4.513 1.00 0.00 H new ATOM 0 HA CYS A 17 3.827 6.083 6.648 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.936 6.307 4.446 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.131 6.897 5.887 1.00 0.00 H new ATOM 203 N SER A 18 0.824 4.956 7.380 1.00 0.00 N ATOM 204 CA SER A 18 -0.016 4.573 8.557 1.00 0.00 C ATOM 205 C SER A 18 -1.095 3.571 8.132 1.00 0.00 C ATOM 206 O SER A 18 -0.984 2.385 8.385 1.00 0.00 O ATOM 207 CB SER A 18 -0.645 5.882 9.040 1.00 0.00 C ATOM 208 OG SER A 18 0.218 6.498 9.987 1.00 0.00 O ATOM 0 H SER A 18 0.346 4.923 6.480 1.00 0.00 H new ATOM 0 HA SER A 18 0.566 4.092 9.344 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.814 6.551 8.196 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.618 5.686 9.491 1.00 0.00 H new ATOM 0 HG SER A 18 1.143 6.228 9.810 1.00 0.00 H new ATOM 214 N GLY A 19 -2.133 4.036 7.482 1.00 0.00 N ATOM 215 CA GLY A 19 -3.217 3.115 7.029 1.00 0.00 C ATOM 216 C GLY A 19 -3.023 2.764 5.548 1.00 0.00 C ATOM 217 O GLY A 19 -3.909 2.223 4.917 1.00 0.00 O ATOM 0 H GLY A 19 -2.275 5.018 7.245 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.208 2.206 7.631 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.190 3.585 7.175 1.00 0.00 H new ATOM 221 N TYR A 20 -1.873 3.059 4.987 1.00 0.00 N ATOM 222 CA TYR A 20 -1.628 2.736 3.548 1.00 0.00 C ATOM 223 C TYR A 20 -1.425 1.226 3.385 1.00 0.00 C ATOM 224 O TYR A 20 -0.522 0.648 3.962 1.00 0.00 O ATOM 225 CB TYR A 20 -0.354 3.504 3.179 1.00 0.00 C ATOM 226 CG TYR A 20 -0.712 4.913 2.758 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.534 5.708 3.570 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.224 5.423 1.551 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.865 7.008 3.173 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.555 6.723 1.153 1.00 0.00 C ATOM 231 CZ TYR A 20 -1.377 7.516 1.964 1.00 0.00 C ATOM 232 OH TYR A 20 -1.705 8.798 1.569 1.00 0.00 O ATOM 0 H TYR A 20 -1.094 3.510 5.466 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.463 3.016 2.906 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.326 3.530 4.031 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.168 2.994 2.370 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.912 5.316 4.503 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.410 4.812 0.925 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.497 7.620 3.800 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.177 7.115 0.220 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.282 8.993 0.707 1.00 0.00 H new ATOM 242 N ASN A 21 -2.265 0.583 2.613 1.00 0.00 N ATOM 243 CA ASN A 21 -2.132 -0.895 2.418 1.00 0.00 C ATOM 244 C ASN A 21 -1.573 -1.204 1.027 1.00 0.00 C ATOM 245 O ASN A 21 -1.730 -0.434 0.102 1.00 0.00 O ATOM 246 CB ASN A 21 -3.551 -1.452 2.565 1.00 0.00 C ATOM 247 CG ASN A 21 -3.509 -2.753 3.373 1.00 0.00 C ATOM 248 OD1 ASN A 21 -2.906 -2.808 4.429 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.129 -3.809 2.922 1.00 0.00 N ATOM 0 H ASN A 21 -3.038 1.017 2.109 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.446 -1.340 3.138 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.189 -0.723 3.063 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.984 -1.636 1.582 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.108 -4.679 3.454 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.635 -3.764 2.037 1.00 0.00 H new ATOM 256 N CYS A 22 -0.919 -2.328 0.874 1.00 0.00 N ATOM 257 CA CYS A 22 -0.342 -2.685 -0.458 1.00 0.00 C ATOM 258 C CYS A 22 -1.359 -3.465 -1.299 1.00 0.00 C ATOM 259 O CYS A 22 -2.018 -4.368 -0.816 1.00 0.00 O ATOM 260 CB CYS A 22 0.878 -3.556 -0.145 1.00 0.00 C ATOM 261 SG CYS A 22 2.326 -2.498 0.103 1.00 0.00 S ATOM 0 H CYS A 22 -0.760 -3.013 1.613 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.075 -1.800 -1.035 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.693 -4.153 0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.060 -4.254 -0.962 1.00 0.00 H new ATOM 266 N SER A 23 -1.482 -3.124 -2.561 1.00 0.00 N ATOM 267 CA SER A 23 -2.447 -3.841 -3.449 1.00 0.00 C ATOM 268 C SER A 23 -1.782 -5.091 -4.044 1.00 0.00 C ATOM 269 O SER A 23 -0.619 -5.058 -4.399 1.00 0.00 O ATOM 270 CB SER A 23 -2.802 -2.844 -4.556 1.00 0.00 C ATOM 271 OG SER A 23 -4.119 -3.108 -5.022 1.00 0.00 O ATOM 0 H SER A 23 -0.953 -2.378 -3.013 1.00 0.00 H new ATOM 0 HA SER A 23 -3.334 -4.173 -2.909 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.736 -1.824 -4.177 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.090 -2.926 -5.377 1.00 0.00 H new ATOM 0 HG SER A 23 -4.405 -2.387 -5.621 1.00 0.00 H new ATOM 277 N PRO A 24 -2.541 -6.158 -4.127 1.00 0.00 N ATOM 278 CA PRO A 24 -2.010 -7.432 -4.680 1.00 0.00 C ATOM 279 C PRO A 24 -1.828 -7.347 -6.206 1.00 0.00 C ATOM 280 O PRO A 24 -1.013 -8.047 -6.776 1.00 0.00 O ATOM 281 CB PRO A 24 -3.084 -8.455 -4.316 1.00 0.00 C ATOM 282 CG PRO A 24 -4.344 -7.661 -4.173 1.00 0.00 C ATOM 283 CD PRO A 24 -3.949 -6.280 -3.720 1.00 0.00 C ATOM 0 HA PRO A 24 -1.027 -7.685 -4.282 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.183 -9.216 -5.090 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.837 -8.973 -3.390 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -4.881 -7.617 -5.121 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -5.013 -8.127 -3.449 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.567 -5.515 -4.189 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -4.064 -6.166 -2.642 1.00 0.00 H new ATOM 291 N THR A 25 -2.580 -6.500 -6.867 1.00 0.00 N ATOM 292 CA THR A 25 -2.449 -6.376 -8.356 1.00 0.00 C ATOM 293 C THR A 25 -1.424 -5.294 -8.737 1.00 0.00 C ATOM 294 O THR A 25 -0.863 -5.323 -9.817 1.00 0.00 O ATOM 295 CB THR A 25 -3.851 -6.004 -8.865 1.00 0.00 C ATOM 296 OG1 THR A 25 -3.821 -5.883 -10.279 1.00 0.00 O ATOM 297 CG2 THR A 25 -4.312 -4.678 -8.250 1.00 0.00 C ATOM 0 H THR A 25 -3.278 -5.890 -6.442 1.00 0.00 H new ATOM 0 HA THR A 25 -2.091 -7.304 -8.801 1.00 0.00 H new ATOM 0 HB THR A 25 -4.550 -6.787 -8.573 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.714 -5.647 -10.606 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.306 -4.431 -8.622 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.343 -4.772 -7.165 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.615 -3.887 -8.526 1.00 0.00 H new ATOM 305 N TRP A 26 -1.177 -4.341 -7.870 1.00 0.00 N ATOM 306 CA TRP A 26 -0.191 -3.260 -8.197 1.00 0.00 C ATOM 307 C TRP A 26 1.153 -3.523 -7.507 1.00 0.00 C ATOM 308 O TRP A 26 2.178 -3.022 -7.933 1.00 0.00 O ATOM 309 CB TRP A 26 -0.810 -1.966 -7.665 1.00 0.00 C ATOM 310 CG TRP A 26 -2.168 -1.758 -8.261 1.00 0.00 C ATOM 311 CD1 TRP A 26 -2.577 -2.232 -9.461 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.297 -1.028 -7.704 1.00 0.00 C ATOM 313 NE1 TRP A 26 -3.889 -1.852 -9.666 1.00 0.00 N ATOM 314 CE2 TRP A 26 -4.376 -1.103 -8.614 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.486 -0.318 -6.506 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -5.601 -0.494 -8.346 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -4.718 0.296 -6.232 1.00 0.00 C ATOM 318 CH2 TRP A 26 -5.773 0.210 -7.151 1.00 0.00 C ATOM 0 H TRP A 26 -1.614 -4.264 -6.952 1.00 0.00 H new ATOM 0 HA TRP A 26 0.005 -3.211 -9.268 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.885 -2.010 -6.578 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.166 -1.120 -7.906 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.976 -2.812 -10.146 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -4.432 -2.095 -10.494 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.679 -0.244 -5.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.411 -0.566 -9.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -4.854 0.838 -5.308 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -6.718 0.687 -6.936 1.00 0.00 H new ATOM 329 N LYS A 27 1.147 -4.302 -6.448 1.00 0.00 N ATOM 330 CA LYS A 27 2.409 -4.623 -5.706 1.00 0.00 C ATOM 331 C LYS A 27 2.959 -3.403 -4.949 1.00 0.00 C ATOM 332 O LYS A 27 4.053 -3.454 -4.418 1.00 0.00 O ATOM 333 CB LYS A 27 3.408 -5.099 -6.770 1.00 0.00 C ATOM 334 CG LYS A 27 4.134 -6.350 -6.270 1.00 0.00 C ATOM 335 CD LYS A 27 3.190 -7.556 -6.343 1.00 0.00 C ATOM 336 CE LYS A 27 2.749 -7.955 -4.928 1.00 0.00 C ATOM 337 NZ LYS A 27 1.275 -7.719 -4.887 1.00 0.00 N ATOM 0 H LYS A 27 0.308 -4.735 -6.062 1.00 0.00 H new ATOM 0 HA LYS A 27 2.227 -5.384 -4.947 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.886 -5.317 -7.702 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.128 -4.310 -6.986 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.022 -6.533 -6.875 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.472 -6.201 -5.244 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.319 -7.312 -6.950 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.692 -8.394 -6.828 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.985 -8.999 -4.723 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.263 -7.359 -4.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.000 -7.406 -3.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.021 -6.985 -5.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.776 -8.601 -5.119 1.00 0.00 H new ATOM 351 N TRP A 28 2.219 -2.319 -4.866 1.00 0.00 N ATOM 352 CA TRP A 28 2.729 -1.132 -4.110 1.00 0.00 C ATOM 353 C TRP A 28 1.710 -0.693 -3.052 1.00 0.00 C ATOM 354 O TRP A 28 0.602 -1.193 -3.000 1.00 0.00 O ATOM 355 CB TRP A 28 2.999 -0.026 -5.150 1.00 0.00 C ATOM 356 CG TRP A 28 1.741 0.439 -5.828 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.631 0.906 -5.207 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.470 0.525 -7.258 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.304 1.258 -6.162 1.00 0.00 N ATOM 360 CE2 TRP A 28 0.166 1.043 -7.441 1.00 0.00 C ATOM 361 CE3 TRP A 28 2.220 0.198 -8.401 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -0.372 1.234 -8.714 1.00 0.00 C ATOM 363 CZ3 TRP A 28 1.681 0.389 -9.683 1.00 0.00 C ATOM 364 CH2 TRP A 28 0.387 0.906 -9.839 1.00 0.00 C ATOM 0 H TRP A 28 1.295 -2.207 -5.284 1.00 0.00 H new ATOM 0 HA TRP A 28 3.646 -1.365 -3.569 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.479 0.821 -4.660 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.697 -0.398 -5.900 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.498 0.990 -4.138 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.229 1.631 -5.947 1.00 0.00 H new ATOM 0 HE3 TRP A 28 3.217 -0.203 -8.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.369 1.633 -8.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 2.267 0.136 -10.555 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.022 1.050 -10.828 1.00 0.00 H new ATOM 375 N CYS A 29 2.085 0.228 -2.197 1.00 0.00 N ATOM 376 CA CYS A 29 1.151 0.692 -1.125 1.00 0.00 C ATOM 377 C CYS A 29 0.180 1.744 -1.664 1.00 0.00 C ATOM 378 O CYS A 29 0.512 2.522 -2.535 1.00 0.00 O ATOM 379 CB CYS A 29 2.045 1.293 -0.039 1.00 0.00 C ATOM 380 SG CYS A 29 1.385 0.860 1.589 1.00 0.00 S ATOM 0 H CYS A 29 3.000 0.679 -2.196 1.00 0.00 H new ATOM 0 HA CYS A 29 0.541 -0.127 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.063 0.919 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.091 2.376 -0.149 1.00 0.00 H new ATOM 385 N VAL A 30 -1.020 1.764 -1.141 1.00 0.00 N ATOM 386 CA VAL A 30 -2.042 2.756 -1.597 1.00 0.00 C ATOM 387 C VAL A 30 -2.764 3.342 -0.379 1.00 0.00 C ATOM 388 O VAL A 30 -2.367 3.126 0.748 1.00 0.00 O ATOM 389 CB VAL A 30 -3.024 1.962 -2.474 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.264 1.265 -3.604 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.756 0.910 -1.626 1.00 0.00 C ATOM 0 H VAL A 30 -1.339 1.129 -0.410 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.598 3.585 -2.148 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.753 2.652 -2.898 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.965 0.704 -4.222 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.757 2.011 -4.216 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.527 0.582 -3.180 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.449 0.353 -2.256 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.029 0.224 -1.191 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.309 1.406 -0.829 1.00 0.00 H new ATOM 401 N TYR A 31 -3.827 4.071 -0.597 1.00 0.00 N ATOM 402 CA TYR A 31 -4.581 4.657 0.552 1.00 0.00 C ATOM 403 C TYR A 31 -5.730 3.720 0.949 1.00 0.00 C ATOM 404 O TYR A 31 -6.411 3.167 0.105 1.00 0.00 O ATOM 405 CB TYR A 31 -5.112 6.001 0.034 1.00 0.00 C ATOM 406 CG TYR A 31 -6.221 6.509 0.930 1.00 0.00 C ATOM 407 CD1 TYR A 31 -5.915 7.064 2.178 1.00 0.00 C ATOM 408 CD2 TYR A 31 -7.555 6.424 0.510 1.00 0.00 C ATOM 409 CE1 TYR A 31 -6.942 7.535 3.005 1.00 0.00 C ATOM 410 CE2 TYR A 31 -8.581 6.894 1.337 1.00 0.00 C ATOM 411 CZ TYR A 31 -8.276 7.449 2.584 1.00 0.00 C ATOM 412 OH TYR A 31 -9.286 7.910 3.401 1.00 0.00 O ATOM 0 H TYR A 31 -4.206 4.286 -1.519 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.963 4.790 1.440 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.302 6.730 -0.002 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.483 5.885 -0.984 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.887 7.129 2.503 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.791 5.995 -0.453 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.706 7.965 3.967 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.609 6.828 1.012 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.151 7.777 2.959 1.00 0.00 H new ATOM 422 N ALA A 32 -5.947 3.540 2.228 1.00 0.00 N ATOM 423 CA ALA A 32 -7.050 2.642 2.688 1.00 0.00 C ATOM 424 C ALA A 32 -8.349 3.437 2.855 1.00 0.00 C ATOM 425 O ALA A 32 -8.335 4.580 3.270 1.00 0.00 O ATOM 426 CB ALA A 32 -6.583 2.089 4.036 1.00 0.00 C ATOM 0 H ALA A 32 -5.407 3.977 2.975 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.255 1.846 1.972 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.343 1.419 4.438 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.651 1.541 3.901 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.422 2.913 4.731 1.00 0.00 H new