USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 224 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -178:sc= 0 (180deg=-0.00464) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0104 USER MOD Single : A 16 ASN : amide:sc= -0.0955 X(o=-0.095,f=-0.098) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot -45:sc= 1.22 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0507 USER MOD ----------------------------------------------------------------- ATOM 58 N PHE A 6 -6.284 -17.605 -1.546 1.00 0.00 N ATOM 59 CA PHE A 6 -5.148 -17.195 -0.719 1.00 0.00 C ATOM 60 C PHE A 6 -3.933 -16.929 -1.576 1.00 0.00 C ATOM 61 O PHE A 6 -3.124 -16.110 -1.165 1.00 0.00 O ATOM 62 CB PHE A 6 -4.777 -18.225 0.386 1.00 0.00 C ATOM 63 CG PHE A 6 -5.573 -17.930 1.665 1.00 0.00 C ATOM 64 CD1 PHE A 6 -6.870 -18.428 1.833 1.00 0.00 C ATOM 65 CD2 PHE A 6 -5.004 -17.147 2.676 1.00 0.00 C ATOM 66 CE1 PHE A 6 -7.577 -18.164 3.008 1.00 0.00 C ATOM 67 CE2 PHE A 6 -5.709 -16.888 3.854 1.00 0.00 C ATOM 68 CZ PHE A 6 -6.997 -17.401 4.021 1.00 0.00 C ATOM 0 HA PHE A 6 -5.466 -16.282 -0.216 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.991 -19.236 0.039 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.708 -18.179 0.594 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.326 -19.018 1.052 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.012 -16.740 2.544 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.577 -18.552 3.133 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.259 -16.292 4.634 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.543 -17.207 4.933 1.00 0.00 H new ATOM 78 N SER A 7 -3.776 -17.585 -2.750 1.00 0.00 N ATOM 79 CA SER A 7 -2.577 -17.353 -3.558 1.00 0.00 C ATOM 80 C SER A 7 -2.362 -15.861 -3.711 1.00 0.00 C ATOM 81 O SER A 7 -1.246 -15.396 -3.539 1.00 0.00 O ATOM 82 CB SER A 7 -2.589 -18.041 -4.958 1.00 0.00 C ATOM 83 OG SER A 7 -1.389 -18.801 -5.186 1.00 0.00 O ATOM 0 H SER A 7 -4.442 -18.252 -3.139 1.00 0.00 H new ATOM 0 HA SER A 7 -1.751 -17.818 -3.019 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.456 -18.698 -5.034 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.694 -17.284 -5.735 1.00 0.00 H new ATOM 0 HG SER A 7 -1.430 -19.220 -6.071 1.00 0.00 H new ATOM 89 N ASP A 8 -3.431 -15.088 -4.015 1.00 0.00 N ATOM 90 CA ASP A 8 -3.282 -13.637 -4.110 1.00 0.00 C ATOM 91 C ASP A 8 -2.954 -13.033 -2.762 1.00 0.00 C ATOM 92 O ASP A 8 -2.077 -12.185 -2.715 1.00 0.00 O ATOM 93 CB ASP A 8 -4.547 -12.951 -4.692 1.00 0.00 C ATOM 94 CG ASP A 8 -4.660 -13.288 -6.158 1.00 0.00 C ATOM 95 OD1 ASP A 8 -4.694 -14.504 -6.484 1.00 0.00 O ATOM 96 OD2 ASP A 8 -4.702 -12.343 -6.993 1.00 0.00 O ATOM 0 H ASP A 8 -4.372 -15.440 -4.192 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.455 -13.458 -4.797 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.436 -13.288 -4.159 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.485 -11.871 -4.558 1.00 0.00 H new ATOM 101 N GLU A 9 -3.614 -13.441 -1.650 1.00 0.00 N ATOM 102 CA GLU A 9 -3.258 -12.859 -0.353 1.00 0.00 C ATOM 103 C GLU A 9 -1.820 -13.139 0.038 1.00 0.00 C ATOM 104 O GLU A 9 -1.380 -12.543 1.008 1.00 0.00 O ATOM 105 CB GLU A 9 -4.176 -13.258 0.844 1.00 0.00 C ATOM 106 CG GLU A 9 -5.593 -12.623 0.789 1.00 0.00 C ATOM 107 CD GLU A 9 -6.483 -13.305 -0.216 1.00 0.00 C ATOM 108 OE1 GLU A 9 -7.139 -14.313 0.164 1.00 0.00 O ATOM 109 OE2 GLU A 9 -6.538 -12.837 -1.384 1.00 0.00 O ATOM 0 H GLU A 9 -4.359 -14.137 -1.631 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.407 -11.794 -0.531 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.275 -14.343 0.867 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.692 -12.962 1.775 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.053 -12.679 1.776 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.506 -11.566 0.537 1.00 0.00 H new ATOM 116 N MET A 10 -1.038 -13.999 -0.656 1.00 0.00 N ATOM 117 CA MET A 10 0.370 -14.150 -0.285 1.00 0.00 C ATOM 118 C MET A 10 1.062 -12.800 -0.304 1.00 0.00 C ATOM 119 O MET A 10 1.934 -12.599 0.527 1.00 0.00 O ATOM 120 CB MET A 10 1.140 -15.137 -1.207 1.00 0.00 C ATOM 121 CG MET A 10 0.639 -16.603 -1.070 1.00 0.00 C ATOM 122 SD MET A 10 0.839 -17.278 0.614 1.00 0.00 S ATOM 123 CE MET A 10 2.643 -17.470 0.749 1.00 0.00 C ATOM 0 H MET A 10 -1.349 -14.572 -1.441 1.00 0.00 H new ATOM 0 HA MET A 10 0.382 -14.569 0.721 1.00 0.00 H new ATOM 0 HB2 MET A 10 1.034 -14.817 -2.244 1.00 0.00 H new ATOM 0 HB3 MET A 10 2.203 -15.097 -0.968 1.00 0.00 H new ATOM 0 HG2 MET A 10 -0.414 -16.648 -1.350 1.00 0.00 H new ATOM 0 HG3 MET A 10 1.183 -17.233 -1.774 1.00 0.00 H new ATOM 0 HE1 MET A 10 2.891 -17.907 1.716 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.000 -18.124 -0.047 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.121 -16.494 0.658 1.00 0.00 H new ATOM 133 N ASN A 11 0.689 -11.860 -1.209 1.00 0.00 N ATOM 134 CA ASN A 11 1.297 -10.525 -1.198 1.00 0.00 C ATOM 135 C ASN A 11 0.547 -9.549 -0.309 1.00 0.00 C ATOM 136 O ASN A 11 0.685 -8.354 -0.521 1.00 0.00 O ATOM 137 CB ASN A 11 1.402 -9.980 -2.650 1.00 0.00 C ATOM 138 CG ASN A 11 2.132 -10.976 -3.522 1.00 0.00 C ATOM 139 OD1 ASN A 11 1.490 -11.664 -4.301 1.00 0.00 O ATOM 140 ND2 ASN A 11 3.475 -11.080 -3.409 1.00 0.00 N ATOM 0 H ASN A 11 -0.013 -12.005 -1.935 1.00 0.00 H new ATOM 0 HA ASN A 11 2.297 -10.624 -0.775 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.406 -9.794 -3.051 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.929 -9.026 -2.652 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.985 -11.750 -3.985 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.978 -10.489 -2.747 1.00 0.00 H new ATOM 147 N THR A 12 -0.234 -10.003 0.700 1.00 0.00 N ATOM 148 CA THR A 12 -0.848 -9.068 1.645 1.00 0.00 C ATOM 149 C THR A 12 0.203 -8.518 2.589 1.00 0.00 C ATOM 150 O THR A 12 -0.037 -7.474 3.173 1.00 0.00 O ATOM 151 CB THR A 12 -1.992 -9.769 2.433 1.00 0.00 C ATOM 152 OG1 THR A 12 -2.946 -10.315 1.510 1.00 0.00 O ATOM 153 CG2 THR A 12 -2.734 -8.835 3.427 1.00 0.00 C ATOM 0 H THR A 12 -0.444 -10.986 0.870 1.00 0.00 H new ATOM 0 HA THR A 12 -1.281 -8.235 1.090 1.00 0.00 H new ATOM 0 HB THR A 12 -1.518 -10.551 3.026 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.665 -10.758 2.007 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.517 -9.396 3.938 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.026 -8.449 4.161 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.180 -8.004 2.881 1.00 0.00 H new ATOM 161 N ILE A 13 1.375 -9.180 2.758 1.00 0.00 N ATOM 162 CA ILE A 13 2.390 -8.651 3.667 1.00 0.00 C ATOM 163 C ILE A 13 2.626 -7.195 3.323 1.00 0.00 C ATOM 164 O ILE A 13 2.495 -6.350 4.197 1.00 0.00 O ATOM 165 CB ILE A 13 3.745 -9.432 3.635 1.00 0.00 C ATOM 166 CG1 ILE A 13 3.624 -10.958 3.964 1.00 0.00 C ATOM 167 CG2 ILE A 13 4.790 -8.737 4.560 1.00 0.00 C ATOM 168 CD1 ILE A 13 2.897 -11.285 5.296 1.00 0.00 C ATOM 0 H ILE A 13 1.624 -10.051 2.289 1.00 0.00 H new ATOM 0 HA ILE A 13 2.008 -8.768 4.681 1.00 0.00 H new ATOM 0 HB ILE A 13 4.088 -9.395 2.601 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.094 -11.450 3.148 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.625 -11.388 3.999 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.729 -9.290 4.529 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.959 -7.717 4.216 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.414 -8.717 5.583 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.863 -12.365 5.436 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.436 -10.828 6.126 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.881 -10.891 5.262 1.00 0.00 H new ATOM 180 N LEU A 14 2.971 -6.879 2.053 1.00 0.00 N ATOM 181 CA LEU A 14 3.244 -5.486 1.702 1.00 0.00 C ATOM 182 C LEU A 14 1.976 -4.666 1.759 1.00 0.00 C ATOM 183 O LEU A 14 2.084 -3.489 2.061 1.00 0.00 O ATOM 184 CB LEU A 14 3.999 -5.331 0.348 1.00 0.00 C ATOM 185 CG LEU A 14 3.167 -5.637 -0.939 1.00 0.00 C ATOM 186 CD1 LEU A 14 2.349 -4.406 -1.432 1.00 0.00 C ATOM 187 CD2 LEU A 14 4.111 -6.099 -2.087 1.00 0.00 C ATOM 0 H LEU A 14 3.062 -7.548 1.288 1.00 0.00 H new ATOM 0 HA LEU A 14 3.930 -5.092 2.452 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.375 -4.310 0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.867 -5.990 0.361 1.00 0.00 H new ATOM 0 HG LEU A 14 2.464 -6.427 -0.675 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.790 -4.676 -2.328 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.655 -4.094 -0.652 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.029 -3.585 -1.661 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.522 -6.310 -2.980 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.831 -5.311 -2.305 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.642 -7.001 -1.781 1.00 0.00 H new ATOM 199 N ASP A 15 0.777 -5.232 1.482 1.00 0.00 N ATOM 200 CA ASP A 15 -0.441 -4.419 1.525 1.00 0.00 C ATOM 201 C ASP A 15 -0.553 -3.681 2.840 1.00 0.00 C ATOM 202 O ASP A 15 -0.943 -2.524 2.834 1.00 0.00 O ATOM 203 CB ASP A 15 -1.733 -5.253 1.339 1.00 0.00 C ATOM 204 CG ASP A 15 -2.938 -4.347 1.309 1.00 0.00 C ATOM 205 OD1 ASP A 15 -3.286 -3.858 0.201 1.00 0.00 O ATOM 206 OD2 ASP A 15 -3.540 -4.115 2.393 1.00 0.00 O ATOM 0 H ASP A 15 0.638 -6.212 1.236 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.352 -3.720 0.693 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.675 -5.824 0.413 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.830 -5.973 2.152 1.00 0.00 H new ATOM 211 N ASN A 16 -0.216 -4.335 3.975 1.00 0.00 N ATOM 212 CA ASN A 16 -0.299 -3.646 5.264 1.00 0.00 C ATOM 213 C ASN A 16 0.492 -2.355 5.206 1.00 0.00 C ATOM 214 O ASN A 16 0.045 -1.352 5.742 1.00 0.00 O ATOM 215 CB ASN A 16 0.266 -4.506 6.432 1.00 0.00 C ATOM 216 CG ASN A 16 -0.236 -5.933 6.420 1.00 0.00 C ATOM 217 OD1 ASN A 16 0.579 -6.843 6.399 1.00 0.00 O ATOM 218 ND2 ASN A 16 -1.566 -6.172 6.429 1.00 0.00 N ATOM 0 H ASN A 16 0.103 -5.303 4.018 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.355 -3.454 5.453 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.355 -4.510 6.377 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.004 -4.041 7.380 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.912 -7.132 6.418 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.224 -5.393 6.447 1.00 0.00 H new ATOM 225 N LEU A 17 1.676 -2.382 4.553 1.00 0.00 N ATOM 226 CA LEU A 17 2.514 -1.187 4.468 1.00 0.00 C ATOM 227 C LEU A 17 1.919 -0.239 3.448 1.00 0.00 C ATOM 228 O LEU A 17 1.776 0.939 3.736 1.00 0.00 O ATOM 229 CB LEU A 17 3.984 -1.514 4.060 1.00 0.00 C ATOM 230 CG LEU A 17 4.650 -2.687 4.849 1.00 0.00 C ATOM 231 CD1 LEU A 17 6.141 -2.819 4.431 1.00 0.00 C ATOM 232 CD2 LEU A 17 4.530 -2.515 6.389 1.00 0.00 C ATOM 0 H LEU A 17 2.058 -3.206 4.089 1.00 0.00 H new ATOM 0 HA LEU A 17 2.541 -0.734 5.459 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.004 -1.755 2.997 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.589 -0.617 4.195 1.00 0.00 H new ATOM 0 HG LEU A 17 4.113 -3.601 4.594 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.603 -3.638 4.983 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.203 -3.022 3.362 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.665 -1.890 4.655 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.009 -3.357 6.888 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.019 -1.589 6.691 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.478 -2.478 6.670 1.00 0.00 H new ATOM 244 N ALA A 18 1.572 -0.746 2.239 1.00 0.00 N ATOM 245 CA ALA A 18 1.066 0.127 1.184 1.00 0.00 C ATOM 246 C ALA A 18 -0.142 0.903 1.652 1.00 0.00 C ATOM 247 O ALA A 18 -0.285 2.055 1.270 1.00 0.00 O ATOM 248 CB ALA A 18 0.662 -0.665 -0.088 1.00 0.00 C ATOM 0 H ALA A 18 1.636 -1.732 1.987 1.00 0.00 H new ATOM 0 HA ALA A 18 1.882 0.807 0.940 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.292 0.026 -0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.530 -1.197 -0.476 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.120 -1.381 0.163 1.00 0.00 H new ATOM 254 N ALA A 19 -1.015 0.285 2.481 1.00 0.00 N ATOM 255 CA ALA A 19 -2.195 0.989 2.976 1.00 0.00 C ATOM 256 C ALA A 19 -1.823 2.375 3.458 1.00 0.00 C ATOM 257 O ALA A 19 -2.494 3.332 3.103 1.00 0.00 O ATOM 258 CB ALA A 19 -2.863 0.214 4.144 1.00 0.00 C ATOM 0 H ALA A 19 -0.919 -0.676 2.808 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.900 1.063 2.148 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.738 0.763 4.491 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.168 -0.774 3.798 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.153 0.108 4.964 1.00 0.00 H new ATOM 264 N ARG A 20 -0.742 2.484 4.260 1.00 0.00 N ATOM 265 CA ARG A 20 -0.301 3.789 4.760 1.00 0.00 C ATOM 266 C ARG A 20 0.539 4.507 3.734 1.00 0.00 C ATOM 267 O ARG A 20 0.491 5.726 3.739 1.00 0.00 O ATOM 268 CB ARG A 20 0.469 3.680 6.109 1.00 0.00 C ATOM 269 CG ARG A 20 -0.458 3.851 7.349 1.00 0.00 C ATOM 270 CD ARG A 20 -1.813 3.085 7.254 1.00 0.00 C ATOM 271 NE ARG A 20 -2.230 2.648 8.584 1.00 0.00 N ATOM 272 CZ ARG A 20 -1.735 1.588 9.193 1.00 0.00 C ATOM 273 NH1 ARG A 20 -0.789 0.834 8.679 1.00 0.00 N ATOM 274 NH2 ARG A 20 -2.204 1.263 10.376 1.00 0.00 N ATOM 0 H ARG A 20 -0.172 1.695 4.567 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.203 4.371 4.947 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.964 2.710 6.162 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.251 4.439 6.138 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.076 3.510 8.236 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.664 4.912 7.489 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.576 3.730 6.818 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.709 2.223 6.594 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.943 3.193 9.068 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.400 1.058 7.763 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.444 0.025 9.196 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.937 1.827 10.806 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.835 0.447 10.864 1.00 0.00 H new ATOM 288 N ASP A 21 1.305 3.829 2.850 1.00 0.00 N ATOM 289 CA ASP A 21 2.076 4.576 1.856 1.00 0.00 C ATOM 290 C ASP A 21 1.186 5.591 1.175 1.00 0.00 C ATOM 291 O ASP A 21 1.576 6.745 1.082 1.00 0.00 O ATOM 292 CB ASP A 21 2.698 3.673 0.760 1.00 0.00 C ATOM 293 CG ASP A 21 3.493 4.509 -0.211 1.00 0.00 C ATOM 294 OD1 ASP A 21 4.644 4.888 0.136 1.00 0.00 O ATOM 295 OD2 ASP A 21 2.975 4.793 -1.325 1.00 0.00 O ATOM 0 H ASP A 21 1.399 2.814 2.809 1.00 0.00 H new ATOM 0 HA ASP A 21 2.889 5.056 2.400 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.342 2.923 1.218 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.911 3.136 0.230 1.00 0.00 H new ATOM 300 N PHE A 22 -0.013 5.177 0.697 1.00 0.00 N ATOM 301 CA PHE A 22 -0.874 6.126 -0.001 1.00 0.00 C ATOM 302 C PHE A 22 -1.521 7.061 0.999 1.00 0.00 C ATOM 303 O PHE A 22 -1.589 8.250 0.729 1.00 0.00 O ATOM 304 CB PHE A 22 -1.934 5.443 -0.911 1.00 0.00 C ATOM 305 CG PHE A 22 -3.206 5.064 -0.145 1.00 0.00 C ATOM 306 CD1 PHE A 22 -4.187 6.040 0.087 1.00 0.00 C ATOM 307 CD2 PHE A 22 -3.412 3.758 0.315 1.00 0.00 C ATOM 308 CE1 PHE A 22 -5.365 5.712 0.759 1.00 0.00 C ATOM 309 CE2 PHE A 22 -4.601 3.429 0.976 1.00 0.00 C ATOM 310 CZ PHE A 22 -5.570 4.403 1.208 1.00 0.00 C ATOM 0 H PHE A 22 -0.383 4.230 0.783 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.241 6.702 -0.676 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.193 6.115 -1.729 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.502 4.548 -1.358 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.029 7.052 -0.257 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.654 3.005 0.160 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.117 6.467 0.932 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.768 2.415 1.308 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.478 4.148 1.734 1.00 0.00 H new ATOM 320 N ILE A 23 -2.009 6.570 2.163 1.00 0.00 N ATOM 321 CA ILE A 23 -2.699 7.467 3.100 1.00 0.00 C ATOM 322 C ILE A 23 -1.771 8.604 3.488 1.00 0.00 C ATOM 323 O ILE A 23 -2.215 9.742 3.497 1.00 0.00 O ATOM 324 CB ILE A 23 -3.337 6.746 4.344 1.00 0.00 C ATOM 325 CG1 ILE A 23 -4.892 6.883 4.399 1.00 0.00 C ATOM 326 CG2 ILE A 23 -2.684 7.136 5.704 1.00 0.00 C ATOM 327 CD1 ILE A 23 -5.405 8.318 4.698 1.00 0.00 C ATOM 0 H ILE A 23 -1.939 5.597 2.461 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.563 7.876 2.577 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.111 5.691 4.189 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.306 6.555 3.446 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.276 6.207 5.163 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.178 6.598 6.513 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.626 6.875 5.688 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.790 8.209 5.864 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.495 8.318 4.717 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.025 8.646 5.666 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.056 8.998 3.921 1.00 0.00 H new ATOM 339 N ASN A 24 -0.481 8.323 3.801 1.00 0.00 N ATOM 340 CA ASN A 24 0.468 9.381 4.155 1.00 0.00 C ATOM 341 C ASN A 24 1.051 10.075 2.940 1.00 0.00 C ATOM 342 O ASN A 24 1.887 10.934 3.156 1.00 0.00 O ATOM 343 CB ASN A 24 1.606 8.877 5.097 1.00 0.00 C ATOM 344 CG ASN A 24 1.174 8.911 6.547 1.00 0.00 C ATOM 345 OD1 ASN A 24 1.155 9.992 7.114 1.00 0.00 O ATOM 346 ND2 ASN A 24 0.824 7.771 7.183 1.00 0.00 N ATOM 0 H ASN A 24 -0.088 7.382 3.813 1.00 0.00 H new ATOM 0 HA ASN A 24 -0.116 10.118 4.707 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.885 7.860 4.822 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.492 9.497 4.965 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.535 7.801 8.161 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.849 6.881 6.685 1.00 0.00 H new ATOM 353 N TRP A 25 0.660 9.780 1.678 1.00 0.00 N ATOM 354 CA TRP A 25 1.089 10.612 0.545 1.00 0.00 C ATOM 355 C TRP A 25 0.187 11.826 0.460 1.00 0.00 C ATOM 356 O TRP A 25 0.697 12.913 0.232 1.00 0.00 O ATOM 357 CB TRP A 25 1.112 9.851 -0.817 1.00 0.00 C ATOM 358 CG TRP A 25 0.484 10.638 -1.939 1.00 0.00 C ATOM 359 CD1 TRP A 25 0.970 11.741 -2.537 1.00 0.00 C ATOM 360 CD2 TRP A 25 -0.831 10.326 -2.605 1.00 0.00 C ATOM 361 NE1 TRP A 25 0.138 12.135 -3.467 1.00 0.00 N ATOM 362 CE2 TRP A 25 -0.940 11.327 -3.550 1.00 0.00 C ATOM 363 CE3 TRP A 25 -1.811 9.343 -2.457 1.00 0.00 C ATOM 364 CZ2 TRP A 25 -2.033 11.404 -4.414 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -2.912 9.400 -3.322 1.00 0.00 C ATOM 366 CH2 TRP A 25 -3.019 10.415 -4.288 1.00 0.00 C ATOM 0 H TRP A 25 0.063 8.991 1.429 1.00 0.00 H new ATOM 0 HA TRP A 25 2.121 10.910 0.732 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.144 9.615 -1.078 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.586 8.903 -0.707 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.902 12.226 -2.288 1.00 0.00 H new ATOM 0 HE1 TRP A 25 0.286 12.953 -4.058 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.724 8.571 -1.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.116 12.192 -5.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -3.689 8.654 -3.245 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -3.876 10.434 -4.945 1.00 0.00 H new ATOM 377 N LEU A 26 -1.149 11.655 0.612 1.00 0.00 N ATOM 378 CA LEU A 26 -2.063 12.792 0.497 1.00 0.00 C ATOM 379 C LEU A 26 -1.526 13.977 1.279 1.00 0.00 C ATOM 380 O LEU A 26 -1.543 15.084 0.763 1.00 0.00 O ATOM 381 CB LEU A 26 -3.503 12.471 0.998 1.00 0.00 C ATOM 382 CG LEU A 26 -4.267 11.356 0.211 1.00 0.00 C ATOM 383 CD1 LEU A 26 -5.670 11.134 0.848 1.00 0.00 C ATOM 384 CD2 LEU A 26 -4.430 11.690 -1.299 1.00 0.00 C ATOM 0 H LEU A 26 -1.598 10.761 0.809 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.126 13.027 -0.566 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.445 12.175 2.045 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.093 13.386 0.958 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.668 10.448 0.279 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.200 10.357 0.298 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.553 10.828 1.888 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.240 12.062 0.805 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.967 10.881 -1.795 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.991 12.618 -1.408 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.446 11.805 -1.754 1.00 0.00 H new ATOM 396 N ILE A 27 -1.041 13.758 2.525 1.00 0.00 N ATOM 397 CA ILE A 27 -0.542 14.875 3.331 1.00 0.00 C ATOM 398 C ILE A 27 0.712 15.486 2.739 1.00 0.00 C ATOM 399 O ILE A 27 0.850 16.694 2.856 1.00 0.00 O ATOM 400 CB ILE A 27 -0.355 14.527 4.845 1.00 0.00 C ATOM 401 CG1 ILE A 27 0.788 13.498 5.115 1.00 0.00 C ATOM 402 CG2 ILE A 27 -1.699 14.034 5.459 1.00 0.00 C ATOM 403 CD1 ILE A 27 2.168 14.158 5.378 1.00 0.00 C ATOM 0 H ILE A 27 -0.989 12.844 2.975 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.328 15.629 3.296 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.048 15.450 5.336 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.518 12.885 5.975 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.872 12.828 4.259 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.552 13.796 6.513 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.451 14.818 5.365 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.036 13.143 4.929 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.913 13.383 5.558 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.460 14.749 4.510 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.101 14.806 6.252 1.00 0.00 H new ATOM 415 N GLN A 28 1.633 14.708 2.110 1.00 0.00 N ATOM 416 CA GLN A 28 2.878 15.276 1.572 1.00 0.00 C ATOM 417 C GLN A 28 2.809 15.428 0.065 1.00 0.00 C ATOM 418 O GLN A 28 3.788 15.150 -0.611 1.00 0.00 O ATOM 419 CB GLN A 28 4.153 14.472 1.981 1.00 0.00 C ATOM 420 CG GLN A 28 4.097 12.987 1.541 1.00 0.00 C ATOM 421 CD GLN A 28 5.467 12.354 1.524 1.00 0.00 C ATOM 422 OE1 GLN A 28 5.789 11.604 2.431 1.00 0.00 O ATOM 423 NE2 GLN A 28 6.294 12.641 0.493 1.00 0.00 N ATOM 0 H GLN A 28 1.531 13.703 1.969 1.00 0.00 H new ATOM 0 HA GLN A 28 2.972 16.264 2.024 1.00 0.00 H new ATOM 0 HB2 GLN A 28 5.031 14.944 1.539 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.275 14.521 3.063 1.00 0.00 H new ATOM 0 HG2 GLN A 28 3.449 12.432 2.219 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.653 12.919 0.548 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.987 13.273 -0.246 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.225 12.225 0.455 1.00 0.00 H new ATOM 432 N THR A 29 1.668 15.881 -0.501 1.00 0.00 N ATOM 433 CA THR A 29 1.594 16.049 -1.952 1.00 0.00 C ATOM 434 C THR A 29 2.214 17.376 -2.318 1.00 0.00 C ATOM 435 O THR A 29 3.155 17.396 -3.096 1.00 0.00 O ATOM 436 CB THR A 29 0.129 15.924 -2.458 1.00 0.00 C ATOM 437 OG1 THR A 29 -0.327 14.577 -2.251 1.00 0.00 O ATOM 438 CG2 THR A 29 0.015 16.234 -3.973 1.00 0.00 C ATOM 0 H THR A 29 0.820 16.126 0.010 1.00 0.00 H new ATOM 0 HA THR A 29 2.153 15.254 -2.445 1.00 0.00 H new ATOM 0 HB THR A 29 -0.474 16.643 -1.903 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.365 13.949 -2.546 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.024 16.136 -4.287 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.357 17.251 -4.163 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.632 15.533 -4.535 1.00 0.00 H new ATOM 446 N LYS A 30 1.690 18.498 -1.776 1.00 0.00 N ATOM 447 CA LYS A 30 2.193 19.815 -2.171 1.00 0.00 C ATOM 448 C LYS A 30 3.529 20.118 -1.529 1.00 0.00 C ATOM 449 O LYS A 30 4.302 20.842 -2.136 1.00 0.00 O ATOM 450 CB LYS A 30 1.130 20.896 -1.819 1.00 0.00 C ATOM 451 CG LYS A 30 1.492 22.347 -2.254 1.00 0.00 C ATOM 452 CD LYS A 30 1.798 22.541 -3.767 1.00 0.00 C ATOM 453 CE LYS A 30 0.675 22.024 -4.709 1.00 0.00 C ATOM 454 NZ LYS A 30 0.904 22.455 -6.108 1.00 0.00 N ATOM 0 H LYS A 30 0.941 18.512 -1.084 1.00 0.00 H new ATOM 0 HA LYS A 30 2.361 19.821 -3.248 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.185 20.619 -2.286 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.968 20.886 -0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.667 23.005 -1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.361 22.672 -1.682 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.962 23.601 -3.961 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.727 22.025 -4.009 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.632 20.936 -4.664 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.290 22.395 -4.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.138 22.095 -6.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.921 23.494 -6.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.814 22.080 -6.442 1.00 0.00 H new ATOM 468 N ILE A 31 3.840 19.589 -0.321 1.00 0.00 N ATOM 469 CA ILE A 31 5.114 19.928 0.322 1.00 0.00 C ATOM 470 C ILE A 31 6.282 19.622 -0.597 1.00 0.00 C ATOM 471 O ILE A 31 7.233 20.389 -0.586 1.00 0.00 O ATOM 472 CB ILE A 31 5.301 19.230 1.709 1.00 0.00 C ATOM 473 CG1 ILE A 31 6.435 19.846 2.587 1.00 0.00 C ATOM 474 CG2 ILE A 31 5.580 17.714 1.531 1.00 0.00 C ATOM 475 CD1 ILE A 31 6.140 21.285 3.094 1.00 0.00 C ATOM 0 H ILE A 31 3.245 18.949 0.205 1.00 0.00 H new ATOM 0 HA ILE A 31 5.089 21.001 0.514 1.00 0.00 H new ATOM 0 HB ILE A 31 4.360 19.393 2.234 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.605 19.198 3.447 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.359 19.859 2.009 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.707 17.250 2.509 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.741 17.248 1.014 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.489 17.578 0.944 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.978 21.638 3.696 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.000 21.950 2.241 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.235 21.278 3.701 1.00 0.00 H new ATOM 487 N THR A 32 6.224 18.524 -1.393 1.00 0.00 N ATOM 488 CA THR A 32 7.322 18.159 -2.295 1.00 0.00 C ATOM 489 C THR A 32 6.819 18.123 -3.723 1.00 0.00 C ATOM 490 O THR A 32 7.378 18.832 -4.546 1.00 0.00 O ATOM 491 CB THR A 32 7.936 16.796 -1.864 1.00 0.00 C ATOM 492 OG1 THR A 32 8.394 16.864 -0.502 1.00 0.00 O ATOM 493 CG2 THR A 32 9.102 16.363 -2.793 1.00 0.00 C ATOM 0 H THR A 32 5.429 17.886 -1.421 1.00 0.00 H new ATOM 0 HA THR A 32 8.111 18.908 -2.236 1.00 0.00 H new ATOM 0 HB THR A 32 7.150 16.045 -1.947 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.777 16.000 -0.242 1.00 0.00 H new ATOM 0 HG21 THR A 32 9.501 15.406 -2.455 1.00 0.00 H new ATOM 0 HG22 THR A 32 8.735 16.263 -3.815 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.890 17.115 -2.763 1.00 0.00 H new ATOM 501 N ASP A 33 5.778 17.318 -4.049 1.00 0.00 N ATOM 502 CA ASP A 33 5.220 17.318 -5.403 1.00 0.00 C ATOM 503 C ASP A 33 6.242 16.851 -6.408 1.00 0.00 C ATOM 504 O ASP A 33 7.255 16.271 -6.053 1.00 0.00 O ATOM 505 CB ASP A 33 4.669 18.723 -5.778 1.00 0.00 C ATOM 506 CG ASP A 33 3.733 18.678 -6.959 1.00 0.00 C ATOM 507 OD1 ASP A 33 3.985 17.877 -7.900 1.00 0.00 O ATOM 508 OD2 ASP A 33 2.734 19.447 -6.957 1.00 0.00 O ATOM 0 H ASP A 33 5.323 16.676 -3.400 1.00 0.00 H new ATOM 0 HA ASP A 33 4.387 16.616 -5.423 1.00 0.00 H new ATOM 0 HB2 ASP A 33 4.147 19.146 -4.920 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.502 19.388 -6.004 1.00 0.00 H new