USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 222 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 135:sc= 0.328 USER MOD Single : A 18 SER OG : rot 180:sc= 0.219 USER MOD Single : A 20 TYR OH : rot 130:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0304 X(o=-0.03,f=0) USER MOD Single : A 23 SER OG : rot -126:sc= -0.495 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.206 5.065 7.660 1.00 0.00 N ATOM 2 CA GLY A 1 10.123 4.411 6.322 1.00 0.00 C ATOM 3 C GLY A 1 8.693 4.512 5.785 1.00 0.00 C ATOM 4 O GLY A 1 7.936 3.563 5.836 1.00 0.00 O ATOM 0 H1 GLY A 1 11.179 4.994 8.021 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.941 6.067 7.574 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.557 4.590 8.319 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.816 4.889 5.630 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.420 3.365 6.399 1.00 0.00 H new ATOM 10 N CYS A 2 8.320 5.659 5.273 1.00 0.00 N ATOM 11 CA CYS A 2 6.934 5.832 4.732 1.00 0.00 C ATOM 12 C CYS A 2 6.911 5.555 3.222 1.00 0.00 C ATOM 13 O CYS A 2 7.722 6.072 2.476 1.00 0.00 O ATOM 14 CB CYS A 2 6.579 7.298 5.017 1.00 0.00 C ATOM 15 SG CYS A 2 5.190 7.811 3.971 1.00 0.00 S ATOM 0 H CYS A 2 8.915 6.484 5.206 1.00 0.00 H new ATOM 0 HA CYS A 2 6.224 5.143 5.189 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.318 7.420 6.068 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.443 7.934 4.827 1.00 0.00 H new ATOM 20 N GLY A 3 5.983 4.744 2.770 1.00 0.00 N ATOM 21 CA GLY A 3 5.900 4.435 1.311 1.00 0.00 C ATOM 22 C GLY A 3 5.020 5.481 0.615 1.00 0.00 C ATOM 23 O GLY A 3 5.513 6.357 -0.069 1.00 0.00 O ATOM 0 H GLY A 3 5.281 4.284 3.350 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.898 4.433 0.872 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.485 3.438 1.163 1.00 0.00 H new ATOM 27 N GLY A 4 3.723 5.394 0.787 1.00 0.00 N ATOM 28 CA GLY A 4 2.804 6.383 0.141 1.00 0.00 C ATOM 29 C GLY A 4 1.758 5.646 -0.703 1.00 0.00 C ATOM 30 O GLY A 4 1.467 4.488 -0.473 1.00 0.00 O ATOM 0 H GLY A 4 3.260 4.679 1.348 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.310 6.986 0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.375 7.067 -0.487 1.00 0.00 H new ATOM 34 N LEU A 5 1.190 6.314 -1.681 1.00 0.00 N ATOM 35 CA LEU A 5 0.158 5.658 -2.547 1.00 0.00 C ATOM 36 C LEU A 5 0.814 4.950 -3.747 1.00 0.00 C ATOM 37 O LEU A 5 0.145 4.294 -4.523 1.00 0.00 O ATOM 38 CB LEU A 5 -0.749 6.797 -3.029 1.00 0.00 C ATOM 39 CG LEU A 5 -2.208 6.470 -2.695 1.00 0.00 C ATOM 40 CD1 LEU A 5 -3.030 7.760 -2.674 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.775 5.518 -3.752 1.00 0.00 C ATOM 0 H LEU A 5 1.397 7.285 -1.916 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.396 4.895 -2.001 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.458 7.733 -2.553 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.634 6.937 -4.104 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.257 5.994 -1.716 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.068 7.526 -2.436 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.628 8.435 -1.919 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.981 8.239 -3.652 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.813 5.286 -3.513 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.725 5.992 -4.732 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.191 4.598 -3.764 1.00 0.00 H new ATOM 53 N MET A 6 2.114 5.074 -3.907 1.00 0.00 N ATOM 54 CA MET A 6 2.800 4.405 -5.055 1.00 0.00 C ATOM 55 C MET A 6 4.199 3.931 -4.635 1.00 0.00 C ATOM 56 O MET A 6 5.156 4.043 -5.379 1.00 0.00 O ATOM 57 CB MET A 6 2.889 5.477 -6.146 1.00 0.00 C ATOM 58 CG MET A 6 2.279 4.935 -7.440 1.00 0.00 C ATOM 59 SD MET A 6 2.216 6.252 -8.679 1.00 0.00 S ATOM 60 CE MET A 6 1.303 5.328 -9.939 1.00 0.00 C ATOM 0 H MET A 6 2.726 5.610 -3.291 1.00 0.00 H new ATOM 0 HA MET A 6 2.263 3.522 -5.402 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.361 6.377 -5.831 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.929 5.759 -6.311 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.873 4.100 -7.812 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.276 4.553 -7.249 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.147 5.961 -10.813 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.873 4.445 -10.227 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.338 5.021 -9.537 1.00 0.00 H new ATOM 70 N ALA A 7 4.317 3.394 -3.446 1.00 0.00 N ATOM 71 CA ALA A 7 5.645 2.900 -2.961 1.00 0.00 C ATOM 72 C ALA A 7 5.919 1.491 -3.498 1.00 0.00 C ATOM 73 O ALA A 7 5.368 1.076 -4.497 1.00 0.00 O ATOM 74 CB ALA A 7 5.523 2.881 -1.435 1.00 0.00 C ATOM 0 H ALA A 7 3.548 3.276 -2.787 1.00 0.00 H new ATOM 0 HA ALA A 7 6.469 3.529 -3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.458 2.529 -1.000 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.311 3.887 -1.074 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.713 2.213 -1.143 1.00 0.00 H new ATOM 80 N GLY A 8 6.774 0.759 -2.840 1.00 0.00 N ATOM 81 CA GLY A 8 7.090 -0.627 -3.295 1.00 0.00 C ATOM 82 C GLY A 8 6.737 -1.611 -2.179 1.00 0.00 C ATOM 83 O GLY A 8 7.484 -1.779 -1.234 1.00 0.00 O ATOM 0 H GLY A 8 7.271 1.061 -2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.527 -0.864 -4.198 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.147 -0.708 -3.548 1.00 0.00 H new ATOM 87 N CYS A 9 5.600 -2.260 -2.278 1.00 0.00 N ATOM 88 CA CYS A 9 5.196 -3.233 -1.218 1.00 0.00 C ATOM 89 C CYS A 9 6.021 -4.520 -1.333 1.00 0.00 C ATOM 90 O CYS A 9 6.938 -4.739 -0.565 1.00 0.00 O ATOM 91 CB CYS A 9 3.706 -3.509 -1.462 1.00 0.00 C ATOM 92 SG CYS A 9 3.144 -4.805 -0.330 1.00 0.00 S ATOM 0 H CYS A 9 4.937 -2.157 -3.046 1.00 0.00 H new ATOM 0 HA CYS A 9 5.369 -2.842 -0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.126 -2.599 -1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.546 -3.818 -2.495 1.00 0.00 H new ATOM 97 N ASP A 10 5.703 -5.367 -2.286 1.00 0.00 N ATOM 98 CA ASP A 10 6.464 -6.646 -2.459 1.00 0.00 C ATOM 99 C ASP A 10 6.527 -7.415 -1.130 1.00 0.00 C ATOM 100 O ASP A 10 7.590 -7.658 -0.587 1.00 0.00 O ATOM 101 CB ASP A 10 7.865 -6.219 -2.917 1.00 0.00 C ATOM 102 CG ASP A 10 8.516 -7.357 -3.704 1.00 0.00 C ATOM 103 OD1 ASP A 10 8.338 -7.394 -4.911 1.00 0.00 O ATOM 104 OD2 ASP A 10 9.181 -8.174 -3.086 1.00 0.00 O ATOM 0 H ASP A 10 4.945 -5.225 -2.954 1.00 0.00 H new ATOM 0 HA ASP A 10 5.992 -7.314 -3.180 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.799 -5.325 -3.538 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.479 -5.963 -2.053 1.00 0.00 H new ATOM 109 N GLY A 11 5.390 -7.796 -0.599 1.00 0.00 N ATOM 110 CA GLY A 11 5.374 -8.541 0.692 1.00 0.00 C ATOM 111 C GLY A 11 3.964 -8.502 1.282 1.00 0.00 C ATOM 112 O GLY A 11 3.273 -7.504 1.195 1.00 0.00 O ATOM 0 H GLY A 11 4.472 -7.621 -1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.685 -9.573 0.533 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.085 -8.098 1.390 1.00 0.00 H new ATOM 116 N LYS A 12 3.536 -9.580 1.886 1.00 0.00 N ATOM 117 CA LYS A 12 2.166 -9.611 2.492 1.00 0.00 C ATOM 118 C LYS A 12 2.112 -8.754 3.770 1.00 0.00 C ATOM 119 O LYS A 12 1.049 -8.495 4.303 1.00 0.00 O ATOM 120 CB LYS A 12 1.905 -11.089 2.807 1.00 0.00 C ATOM 121 CG LYS A 12 2.816 -11.556 3.949 1.00 0.00 C ATOM 122 CD LYS A 12 3.587 -12.807 3.516 1.00 0.00 C ATOM 123 CE LYS A 12 5.010 -12.757 4.084 1.00 0.00 C ATOM 124 NZ LYS A 12 5.904 -12.631 2.897 1.00 0.00 N ATOM 0 H LYS A 12 4.073 -10.441 1.987 1.00 0.00 H new ATOM 0 HA LYS A 12 1.412 -9.200 1.821 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.860 -11.230 3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.084 -11.695 1.919 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.513 -10.763 4.219 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.221 -11.773 4.836 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.075 -13.702 3.869 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.621 -12.867 2.428 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.134 -11.912 4.761 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.238 -13.658 4.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.895 -12.591 3.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.771 -13.453 2.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.670 -11.761 2.377 1.00 0.00 H new ATOM 138 N SER A 13 3.248 -8.310 4.262 1.00 0.00 N ATOM 139 CA SER A 13 3.264 -7.470 5.494 1.00 0.00 C ATOM 140 C SER A 13 4.334 -6.377 5.367 1.00 0.00 C ATOM 141 O SER A 13 5.148 -6.179 6.251 1.00 0.00 O ATOM 142 CB SER A 13 3.600 -8.443 6.627 1.00 0.00 C ATOM 143 OG SER A 13 3.154 -7.897 7.862 1.00 0.00 O ATOM 0 H SER A 13 4.165 -8.497 3.857 1.00 0.00 H new ATOM 0 HA SER A 13 2.317 -6.961 5.671 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.122 -9.406 6.448 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.675 -8.622 6.662 1.00 0.00 H new ATOM 0 HG SER A 13 3.366 -8.518 8.590 1.00 0.00 H new ATOM 149 N THR A 14 4.336 -5.667 4.264 1.00 0.00 N ATOM 150 CA THR A 14 5.348 -4.581 4.057 1.00 0.00 C ATOM 151 C THR A 14 5.082 -3.406 5.013 1.00 0.00 C ATOM 152 O THR A 14 4.116 -3.403 5.755 1.00 0.00 O ATOM 153 CB THR A 14 5.174 -4.146 2.593 1.00 0.00 C ATOM 154 OG1 THR A 14 6.351 -3.479 2.157 1.00 0.00 O ATOM 155 CG2 THR A 14 3.972 -3.202 2.463 1.00 0.00 C ATOM 0 H THR A 14 3.678 -5.793 3.495 1.00 0.00 H new ATOM 0 HA THR A 14 6.363 -4.921 4.261 1.00 0.00 H new ATOM 0 HB THR A 14 5.001 -5.028 1.976 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.608 -3.814 1.273 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.858 -2.900 1.422 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.069 -3.715 2.793 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.134 -2.319 3.081 1.00 0.00 H new ATOM 163 N PHE A 15 5.933 -2.409 4.995 1.00 0.00 N ATOM 164 CA PHE A 15 5.731 -1.234 5.893 1.00 0.00 C ATOM 165 C PHE A 15 5.439 0.022 5.062 1.00 0.00 C ATOM 166 O PHE A 15 6.326 0.606 4.468 1.00 0.00 O ATOM 167 CB PHE A 15 7.047 -1.082 6.664 1.00 0.00 C ATOM 168 CG PHE A 15 6.760 -0.668 8.090 1.00 0.00 C ATOM 169 CD1 PHE A 15 6.184 0.581 8.355 1.00 0.00 C ATOM 170 CD2 PHE A 15 7.071 -1.533 9.147 1.00 0.00 C ATOM 171 CE1 PHE A 15 5.917 0.964 9.675 1.00 0.00 C ATOM 172 CE2 PHE A 15 6.805 -1.149 10.467 1.00 0.00 C ATOM 173 CZ PHE A 15 6.229 0.099 10.731 1.00 0.00 C ATOM 0 H PHE A 15 6.758 -2.360 4.397 1.00 0.00 H new ATOM 0 HA PHE A 15 4.885 -1.372 6.567 1.00 0.00 H new ATOM 0 HB2 PHE A 15 7.597 -2.023 6.652 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.679 -0.338 6.180 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.946 1.249 7.541 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.516 -2.496 8.944 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.471 1.926 9.879 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.044 -1.816 11.282 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.025 0.395 11.749 1.00 0.00 H new ATOM 183 N CYS A 16 4.198 0.443 5.024 1.00 0.00 N ATOM 184 CA CYS A 16 3.839 1.666 4.239 1.00 0.00 C ATOM 185 C CYS A 16 4.045 2.916 5.110 1.00 0.00 C ATOM 186 O CYS A 16 4.911 2.942 5.964 1.00 0.00 O ATOM 187 CB CYS A 16 2.362 1.480 3.865 1.00 0.00 C ATOM 188 SG CYS A 16 2.163 -0.037 2.892 1.00 0.00 S ATOM 0 H CYS A 16 3.418 -0.007 5.503 1.00 0.00 H new ATOM 0 HA CYS A 16 4.456 1.797 3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.753 1.427 4.767 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.011 2.339 3.293 1.00 0.00 H new ATOM 193 N CYS A 17 3.268 3.952 4.902 1.00 0.00 N ATOM 194 CA CYS A 17 3.440 5.189 5.725 1.00 0.00 C ATOM 195 C CYS A 17 2.782 5.013 7.097 1.00 0.00 C ATOM 196 O CYS A 17 3.422 5.156 8.123 1.00 0.00 O ATOM 197 CB CYS A 17 2.752 6.302 4.931 1.00 0.00 C ATOM 198 SG CYS A 17 3.609 7.868 5.227 1.00 0.00 S ATOM 0 H CYS A 17 2.527 3.994 4.202 1.00 0.00 H new ATOM 0 HA CYS A 17 4.490 5.416 5.908 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.762 6.065 3.867 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.707 6.384 5.230 1.00 0.00 H new ATOM 203 N SER A 18 1.511 4.705 7.120 1.00 0.00 N ATOM 204 CA SER A 18 0.798 4.517 8.422 1.00 0.00 C ATOM 205 C SER A 18 -0.457 3.658 8.217 1.00 0.00 C ATOM 206 O SER A 18 -0.442 2.464 8.451 1.00 0.00 O ATOM 207 CB SER A 18 0.432 5.932 8.894 1.00 0.00 C ATOM 208 OG SER A 18 -0.076 6.687 7.799 1.00 0.00 O ATOM 0 H SER A 18 0.933 4.575 6.290 1.00 0.00 H new ATOM 0 HA SER A 18 1.412 4.001 9.160 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.312 5.880 9.688 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.310 6.425 9.312 1.00 0.00 H new ATOM 0 HG SER A 18 -0.310 7.588 8.104 1.00 0.00 H new ATOM 214 N GLY A 19 -1.537 4.253 7.774 1.00 0.00 N ATOM 215 CA GLY A 19 -2.791 3.476 7.544 1.00 0.00 C ATOM 216 C GLY A 19 -2.785 2.882 6.130 1.00 0.00 C ATOM 217 O GLY A 19 -3.400 1.864 5.880 1.00 0.00 O ATOM 0 H GLY A 19 -1.603 5.248 7.561 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.876 2.679 8.282 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.659 4.123 7.672 1.00 0.00 H new ATOM 221 N TYR A 20 -2.092 3.515 5.206 1.00 0.00 N ATOM 222 CA TYR A 20 -2.035 3.001 3.797 1.00 0.00 C ATOM 223 C TYR A 20 -1.711 1.501 3.782 1.00 0.00 C ATOM 224 O TYR A 20 -0.711 1.069 4.326 1.00 0.00 O ATOM 225 CB TYR A 20 -0.900 3.790 3.133 1.00 0.00 C ATOM 226 CG TYR A 20 -1.444 5.059 2.515 1.00 0.00 C ATOM 227 CD1 TYR A 20 -2.270 5.912 3.258 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.114 5.384 1.195 1.00 0.00 C ATOM 229 CE1 TYR A 20 -2.766 7.086 2.681 1.00 0.00 C ATOM 230 CE2 TYR A 20 -1.607 6.559 0.619 1.00 0.00 C ATOM 231 CZ TYR A 20 -2.434 7.409 1.360 1.00 0.00 C ATOM 232 OH TYR A 20 -2.922 8.567 0.790 1.00 0.00 O ATOM 0 H TYR A 20 -1.561 4.370 5.370 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.986 3.126 3.280 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.136 4.034 3.871 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.421 3.179 2.368 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.524 5.663 4.278 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.478 4.727 0.620 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.404 7.742 3.254 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.349 6.810 -0.399 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.185 9.065 0.380 1.00 0.00 H new ATOM 242 N ASN A 21 -2.545 0.708 3.155 1.00 0.00 N ATOM 243 CA ASN A 21 -2.283 -0.763 3.093 1.00 0.00 C ATOM 244 C ASN A 21 -1.439 -1.084 1.854 1.00 0.00 C ATOM 245 O ASN A 21 -0.933 -0.196 1.201 1.00 0.00 O ATOM 246 CB ASN A 21 -3.669 -1.413 2.991 1.00 0.00 C ATOM 247 CG ASN A 21 -3.709 -2.686 3.841 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.719 -2.621 5.053 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.738 -3.853 3.252 1.00 0.00 N ATOM 0 H ASN A 21 -3.396 1.016 2.684 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.733 -1.128 3.960 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.434 -0.714 3.330 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.893 -1.652 1.951 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.769 -4.706 3.811 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.730 -3.911 2.234 1.00 0.00 H new ATOM 256 N CYS A 22 -1.281 -2.340 1.529 1.00 0.00 N ATOM 257 CA CYS A 22 -0.469 -2.713 0.332 1.00 0.00 C ATOM 258 C CYS A 22 -1.358 -3.375 -0.728 1.00 0.00 C ATOM 259 O CYS A 22 -2.331 -4.035 -0.412 1.00 0.00 O ATOM 260 CB CYS A 22 0.583 -3.699 0.853 1.00 0.00 C ATOM 261 SG CYS A 22 1.134 -4.777 -0.497 1.00 0.00 S ATOM 0 H CYS A 22 -1.680 -3.126 2.042 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.009 -1.845 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.432 -3.155 1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.165 -4.298 1.662 1.00 0.00 H new ATOM 266 N SER A 23 -1.022 -3.205 -1.981 1.00 0.00 N ATOM 267 CA SER A 23 -1.834 -3.824 -3.071 1.00 0.00 C ATOM 268 C SER A 23 -1.022 -4.928 -3.772 1.00 0.00 C ATOM 269 O SER A 23 0.130 -4.726 -4.103 1.00 0.00 O ATOM 270 CB SER A 23 -2.133 -2.679 -4.035 1.00 0.00 C ATOM 271 OG SER A 23 -3.444 -2.188 -3.786 1.00 0.00 O ATOM 0 H SER A 23 -0.218 -2.663 -2.297 1.00 0.00 H new ATOM 0 HA SER A 23 -2.746 -4.290 -2.699 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.402 -1.880 -3.907 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.051 -3.025 -5.066 1.00 0.00 H new ATOM 0 HG SER A 23 -3.959 -2.194 -4.620 1.00 0.00 H new ATOM 277 N PRO A 24 -1.652 -6.064 -3.967 1.00 0.00 N ATOM 278 CA PRO A 24 -0.972 -7.212 -4.625 1.00 0.00 C ATOM 279 C PRO A 24 -0.862 -6.997 -6.143 1.00 0.00 C ATOM 280 O PRO A 24 0.184 -7.194 -6.731 1.00 0.00 O ATOM 281 CB PRO A 24 -1.878 -8.397 -4.303 1.00 0.00 C ATOM 282 CG PRO A 24 -3.234 -7.808 -4.060 1.00 0.00 C ATOM 283 CD PRO A 24 -3.037 -6.387 -3.594 1.00 0.00 C ATOM 0 HA PRO A 24 0.051 -7.353 -4.276 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.901 -9.109 -5.128 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.521 -8.937 -3.426 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -3.831 -7.833 -4.972 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -3.774 -8.386 -3.310 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -3.745 -5.711 -4.073 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.189 -6.298 -2.518 1.00 0.00 H new ATOM 291 N THR A 25 -1.936 -6.596 -6.774 1.00 0.00 N ATOM 292 CA THR A 25 -1.911 -6.365 -8.256 1.00 0.00 C ATOM 293 C THR A 25 -1.171 -5.059 -8.591 1.00 0.00 C ATOM 294 O THR A 25 -0.714 -4.869 -9.702 1.00 0.00 O ATOM 295 CB THR A 25 -3.390 -6.267 -8.659 1.00 0.00 C ATOM 296 OG1 THR A 25 -4.023 -7.522 -8.444 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.508 -5.883 -10.137 1.00 0.00 C ATOM 0 H THR A 25 -2.835 -6.417 -6.327 1.00 0.00 H new ATOM 0 HA THR A 25 -1.389 -7.160 -8.788 1.00 0.00 H new ATOM 0 HB THR A 25 -3.875 -5.502 -8.053 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.967 -7.460 -8.699 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.560 -5.816 -10.413 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.028 -4.918 -10.302 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.020 -6.641 -10.750 1.00 0.00 H new ATOM 305 N TRP A 26 -1.059 -4.161 -7.643 1.00 0.00 N ATOM 306 CA TRP A 26 -0.360 -2.863 -7.906 1.00 0.00 C ATOM 307 C TRP A 26 1.072 -2.890 -7.337 1.00 0.00 C ATOM 308 O TRP A 26 1.904 -2.082 -7.703 1.00 0.00 O ATOM 309 CB TRP A 26 -1.218 -1.803 -7.202 1.00 0.00 C ATOM 310 CG TRP A 26 -2.659 -1.968 -7.599 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.550 -2.779 -6.979 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.385 -1.329 -8.691 1.00 0.00 C ATOM 313 NE1 TRP A 26 -4.770 -2.681 -7.622 1.00 0.00 N ATOM 314 CE2 TRP A 26 -4.720 -1.797 -8.680 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.019 -0.399 -9.679 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -5.657 -1.360 -9.615 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -3.960 0.044 -10.622 1.00 0.00 C ATOM 318 CH2 TRP A 26 -5.277 -0.433 -10.589 1.00 0.00 C ATOM 0 H TRP A 26 -1.422 -4.271 -6.696 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.257 -2.657 -8.972 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.116 -1.899 -6.121 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.870 -0.805 -7.468 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.341 -3.401 -6.121 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -5.605 -3.199 -7.348 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.007 -0.023 -9.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.669 -1.735 -9.587 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -3.667 0.757 -11.378 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -5.997 -0.085 -11.315 1.00 0.00 H new ATOM 329 N LYS A 27 1.362 -3.826 -6.457 1.00 0.00 N ATOM 330 CA LYS A 27 2.734 -3.949 -5.858 1.00 0.00 C ATOM 331 C LYS A 27 3.173 -2.675 -5.110 1.00 0.00 C ATOM 332 O LYS A 27 4.353 -2.459 -4.902 1.00 0.00 O ATOM 333 CB LYS A 27 3.676 -4.240 -7.035 1.00 0.00 C ATOM 334 CG LYS A 27 3.891 -5.754 -7.159 1.00 0.00 C ATOM 335 CD LYS A 27 4.874 -6.228 -6.082 1.00 0.00 C ATOM 336 CE LYS A 27 4.667 -7.725 -5.819 1.00 0.00 C ATOM 337 NZ LYS A 27 3.582 -7.797 -4.797 1.00 0.00 N ATOM 0 H LYS A 27 0.694 -4.521 -6.124 1.00 0.00 H new ATOM 0 HA LYS A 27 2.751 -4.741 -5.109 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.253 -3.846 -7.959 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.631 -3.738 -6.882 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.940 -6.276 -7.052 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.277 -5.996 -8.149 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.899 -6.043 -6.404 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.722 -5.663 -5.163 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.384 -8.250 -6.732 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.583 -8.191 -5.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.386 -8.792 -4.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.882 -7.296 -3.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.720 -7.353 -5.174 1.00 0.00 H new ATOM 351 N TRP A 28 2.250 -1.845 -4.671 1.00 0.00 N ATOM 352 CA TRP A 28 2.656 -0.621 -3.909 1.00 0.00 C ATOM 353 C TRP A 28 1.633 -0.304 -2.812 1.00 0.00 C ATOM 354 O TRP A 28 0.512 -0.778 -2.839 1.00 0.00 O ATOM 355 CB TRP A 28 2.778 0.526 -4.933 1.00 0.00 C ATOM 356 CG TRP A 28 1.462 0.895 -5.552 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.340 1.250 -4.881 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.134 0.994 -6.968 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.653 1.544 -5.795 1.00 0.00 N ATOM 360 CE2 TRP A 28 -0.213 1.403 -7.094 1.00 0.00 C ATOM 361 CE3 TRP A 28 1.872 0.765 -8.146 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -0.809 1.578 -8.342 1.00 0.00 C ATOM 363 CZ3 TRP A 28 1.274 0.942 -9.403 1.00 0.00 C ATOM 364 CH2 TRP A 28 -0.063 1.348 -9.501 1.00 0.00 C ATOM 0 H TRP A 28 1.246 -1.962 -4.807 1.00 0.00 H new ATOM 0 HA TRP A 28 3.609 -0.769 -3.402 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.202 1.402 -4.442 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.474 0.233 -5.719 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.238 1.296 -3.807 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.598 1.831 -5.540 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.903 0.452 -8.081 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.841 1.889 -8.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.848 0.764 -10.300 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.517 1.483 -10.472 1.00 0.00 H new ATOM 375 N CYS A 29 2.017 0.486 -1.837 1.00 0.00 N ATOM 376 CA CYS A 29 1.073 0.826 -0.730 1.00 0.00 C ATOM 377 C CYS A 29 -0.049 1.731 -1.248 1.00 0.00 C ATOM 378 O CYS A 29 0.180 2.636 -2.025 1.00 0.00 O ATOM 379 CB CYS A 29 1.911 1.554 0.326 1.00 0.00 C ATOM 380 SG CYS A 29 3.040 0.382 1.120 1.00 0.00 S ATOM 0 H CYS A 29 2.942 0.908 -1.762 1.00 0.00 H new ATOM 0 HA CYS A 29 0.599 -0.064 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.477 2.362 -0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.259 2.009 1.072 1.00 0.00 H new ATOM 385 N VAL A 30 -1.258 1.483 -0.821 1.00 0.00 N ATOM 386 CA VAL A 30 -2.415 2.315 -1.276 1.00 0.00 C ATOM 387 C VAL A 30 -3.139 2.910 -0.064 1.00 0.00 C ATOM 388 O VAL A 30 -2.864 2.553 1.063 1.00 0.00 O ATOM 389 CB VAL A 30 -3.337 1.348 -2.036 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.590 0.759 -3.235 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.784 0.209 -1.108 1.00 0.00 C ATOM 0 H VAL A 30 -1.498 0.734 -0.171 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.102 3.149 -1.905 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.214 1.895 -2.383 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.246 0.074 -3.772 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.281 1.564 -3.902 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.710 0.219 -2.886 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.437 -0.471 -1.655 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.909 -0.335 -0.753 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.324 0.624 -0.257 1.00 0.00 H new ATOM 401 N TYR A 31 -4.062 3.809 -0.288 1.00 0.00 N ATOM 402 CA TYR A 31 -4.812 4.423 0.858 1.00 0.00 C ATOM 403 C TYR A 31 -5.592 3.343 1.629 1.00 0.00 C ATOM 404 O TYR A 31 -5.651 2.197 1.220 1.00 0.00 O ATOM 405 CB TYR A 31 -5.775 5.442 0.221 1.00 0.00 C ATOM 406 CG TYR A 31 -6.668 4.766 -0.803 1.00 0.00 C ATOM 407 CD1 TYR A 31 -7.616 3.818 -0.395 1.00 0.00 C ATOM 408 CD2 TYR A 31 -6.548 5.090 -2.160 1.00 0.00 C ATOM 409 CE1 TYR A 31 -8.439 3.197 -1.337 1.00 0.00 C ATOM 410 CE2 TYR A 31 -7.372 4.467 -3.105 1.00 0.00 C ATOM 411 CZ TYR A 31 -8.317 3.520 -2.692 1.00 0.00 C ATOM 412 OH TYR A 31 -9.130 2.905 -3.623 1.00 0.00 O ATOM 0 H TYR A 31 -4.331 4.147 -1.212 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.142 4.899 1.574 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.387 5.905 0.995 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.205 6.240 -0.256 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.710 3.567 0.651 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.819 5.821 -2.478 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.169 2.468 -1.019 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -7.279 4.717 -4.152 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.917 3.243 -4.518 1.00 0.00 H new ATOM 422 N ALA A 32 -6.193 3.698 2.739 1.00 0.00 N ATOM 423 CA ALA A 32 -6.969 2.688 3.525 1.00 0.00 C ATOM 424 C ALA A 32 -8.330 3.260 3.951 1.00 0.00 C ATOM 425 O ALA A 32 -8.731 3.148 5.096 1.00 0.00 O ATOM 426 CB ALA A 32 -6.094 2.380 4.744 1.00 0.00 C ATOM 0 H ALA A 32 -6.180 4.639 3.133 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.185 1.791 2.944 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.594 1.644 5.374 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.135 1.982 4.412 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.930 3.294 5.314 1.00 0.00 H new ATOM 432 N ARG A 33 -9.040 3.859 3.022 1.00 0.00 N ATOM 433 CA ARG A 33 -10.388 4.447 3.326 1.00 0.00 C ATOM 434 C ARG A 33 -10.340 5.301 4.606 1.00 0.00 C ATOM 435 O ARG A 33 -10.729 4.851 5.669 1.00 0.00 O ATOM 436 CB ARG A 33 -11.327 3.246 3.500 1.00 0.00 C ATOM 437 CG ARG A 33 -12.775 3.691 3.270 1.00 0.00 C ATOM 438 CD ARG A 33 -13.735 2.613 3.788 1.00 0.00 C ATOM 439 NE ARG A 33 -14.882 2.621 2.835 1.00 0.00 N ATOM 440 CZ ARG A 33 -16.103 2.476 3.278 1.00 0.00 C ATOM 441 NH1 ARG A 33 -16.513 1.305 3.689 1.00 0.00 N ATOM 442 NH2 ARG A 33 -16.914 3.500 3.308 1.00 0.00 N ATOM 0 H ARG A 33 -8.739 3.967 2.053 1.00 0.00 H new ATOM 0 HA ARG A 33 -10.727 5.111 2.531 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.061 2.458 2.795 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.218 2.828 4.501 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -12.962 4.635 3.783 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -12.948 3.866 2.208 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -13.252 1.636 3.815 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -14.065 2.834 4.803 1.00 0.00 H new ATOM 0 HE ARG A 33 -14.713 2.740 1.836 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -15.880 0.505 3.664 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -17.466 1.191 4.035 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -16.594 4.413 2.986 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -17.867 3.386 3.654 1.00 0.00 H new ATOM 456 N PRO A 34 -9.863 6.515 4.456 1.00 0.00 N ATOM 457 CA PRO A 34 -9.760 7.445 5.612 1.00 0.00 C ATOM 458 C PRO A 34 -11.151 7.950 6.026 1.00 0.00 C ATOM 459 O PRO A 34 -11.834 8.519 5.188 1.00 0.00 O ATOM 460 CB PRO A 34 -8.893 8.584 5.080 1.00 0.00 C ATOM 461 CG PRO A 34 -9.078 8.556 3.597 1.00 0.00 C ATOM 462 CD PRO A 34 -9.378 7.130 3.212 1.00 0.00 C ATOM 463 OXT PRO A 34 -11.510 7.753 7.175 1.00 0.00 O ATOM 0 HA PRO A 34 -9.337 6.978 6.502 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.202 9.542 5.498 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -7.846 8.441 5.349 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.894 9.215 3.299 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.180 8.911 3.091 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.129 7.080 2.424 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -8.489 6.623 2.837 1.00 0.00 H new TER 471 PRO A 34