USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 9 MET CE :methyl 159:sc= 0 (180deg=-0.264) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 MET CE :methyl 172:sc= 0 (180deg=-0.0394) USER MOD Single : A 12 ASN : amide:sc= -0.733! X(o=-0.73!,f=-0.26) USER MOD Single : A 14 SER OG : rot 180:sc=-0.00123 USER MOD Single : A 16 THR OG1 : rot 180:sc=-0.00225 USER MOD Single : A 23 GLN : amide:sc= 0.736 K(o=0.74,f=-0.017) USER MOD Single : A 29 GLN : amide:sc= -0.682 X(o=-0.68,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 73 N ALA A 6 0.550 11.355 4.299 1.00 0.00 N ATOM 74 CA ALA A 6 -0.910 11.347 4.381 1.00 0.00 C ATOM 75 C ALA A 6 -1.491 10.928 3.033 1.00 0.00 C ATOM 76 O ALA A 6 -2.432 10.139 2.950 1.00 0.00 O ATOM 77 CB ALA A 6 -1.419 12.754 4.687 1.00 0.00 C ATOM 0 HA ALA A 6 -1.212 10.654 5.166 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.507 12.742 4.747 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.007 13.091 5.638 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.107 13.434 3.895 1.00 0.00 H new ATOM 83 N TRP A 7 -0.936 11.543 1.985 1.00 0.00 N ATOM 84 CA TRP A 7 -1.314 11.351 0.590 1.00 0.00 C ATOM 85 C TRP A 7 -1.492 9.861 0.259 1.00 0.00 C ATOM 86 O TRP A 7 -2.502 9.462 -0.322 1.00 0.00 O ATOM 87 CB TRP A 7 -0.302 12.066 -0.328 1.00 0.00 C ATOM 88 CG TRP A 7 1.142 11.994 0.090 1.00 0.00 C ATOM 89 CD1 TRP A 7 1.762 12.887 0.895 1.00 0.00 C ATOM 90 CD2 TRP A 7 2.122 10.936 -0.157 1.00 0.00 C ATOM 91 NE1 TRP A 7 3.021 12.428 1.202 1.00 0.00 N ATOM 92 CE2 TRP A 7 3.277 11.204 0.629 1.00 0.00 C ATOM 93 CE3 TRP A 7 2.139 9.746 -0.915 1.00 0.00 C ATOM 94 CZ2 TRP A 7 4.339 10.298 0.751 1.00 0.00 C ATOM 95 CZ3 TRP A 7 3.205 8.831 -0.810 1.00 0.00 C ATOM 96 CH2 TRP A 7 4.271 9.076 0.072 1.00 0.00 C ATOM 0 H TRP A 7 -0.178 12.217 2.095 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.288 11.807 0.412 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.390 11.644 -1.329 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -0.586 13.116 -0.399 1.00 0.00 H new ATOM 0 HD1 TRP A 7 1.334 13.816 1.242 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.686 12.935 1.786 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.321 9.533 -1.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 5.198 10.539 1.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.203 7.934 -1.412 1.00 0.00 H new ATOM 0 HH2 TRP A 7 5.033 8.326 0.225 1.00 0.00 H new ATOM 104 N ASP A 8 -0.520 9.040 0.661 1.00 0.00 N ATOM 105 CA ASP A 8 -0.660 7.592 0.701 1.00 0.00 C ATOM 106 C ASP A 8 -0.949 7.231 2.159 1.00 0.00 C ATOM 107 O ASP A 8 -0.677 8.017 3.067 1.00 0.00 O ATOM 108 CB ASP A 8 0.605 6.919 0.145 1.00 0.00 C ATOM 109 CG ASP A 8 0.491 5.422 -0.137 1.00 0.00 C ATOM 110 OD1 ASP A 8 -0.359 4.757 0.492 1.00 0.00 O ATOM 111 OD2 ASP A 8 1.263 4.965 -1.004 1.00 0.00 O ATOM 0 H ASP A 8 0.394 9.370 0.970 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.475 7.234 0.072 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.886 7.424 -0.779 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.418 7.075 0.853 1.00 0.00 H new ATOM 115 N MET A 9 -1.524 6.056 2.380 1.00 0.00 N ATOM 116 CA MET A 9 -1.770 5.445 3.670 1.00 0.00 C ATOM 117 C MET A 9 -3.010 6.036 4.338 1.00 0.00 C ATOM 118 O MET A 9 -3.914 5.284 4.697 1.00 0.00 O ATOM 119 CB MET A 9 -0.511 5.505 4.546 1.00 0.00 C ATOM 120 CG MET A 9 -0.508 4.401 5.604 1.00 0.00 C ATOM 121 SD MET A 9 0.940 4.438 6.690 1.00 0.00 S ATOM 122 CE MET A 9 0.668 2.897 7.585 1.00 0.00 C ATOM 0 H MET A 9 -1.850 5.471 1.611 1.00 0.00 H new ATOM 0 HA MET A 9 -1.992 4.388 3.524 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.375 5.410 3.918 1.00 0.00 H new ATOM 0 HB3 MET A 9 -0.453 6.478 5.034 1.00 0.00 H new ATOM 0 HG2 MET A 9 -1.409 4.489 6.211 1.00 0.00 H new ATOM 0 HG3 MET A 9 -0.553 3.432 5.106 1.00 0.00 H new ATOM 0 HE1 MET A 9 1.609 2.557 8.018 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.059 3.062 8.381 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.289 2.140 6.899 1.00 0.00 H new ATOM 130 N MET A 10 -3.068 7.362 4.517 1.00 0.00 N ATOM 131 CA MET A 10 -4.222 7.985 5.160 1.00 0.00 C ATOM 132 C MET A 10 -5.363 8.216 4.169 1.00 0.00 C ATOM 133 O MET A 10 -6.516 7.951 4.504 1.00 0.00 O ATOM 134 CB MET A 10 -3.849 9.275 5.899 1.00 0.00 C ATOM 135 CG MET A 10 -2.852 9.009 7.032 1.00 0.00 C ATOM 136 SD MET A 10 -2.606 10.417 8.145 1.00 0.00 S ATOM 137 CE MET A 10 -1.532 9.650 9.376 1.00 0.00 C ATOM 0 H MET A 10 -2.338 8.013 4.228 1.00 0.00 H new ATOM 0 HA MET A 10 -4.579 7.282 5.913 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.419 9.987 5.195 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.749 9.735 6.307 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.199 8.155 7.614 1.00 0.00 H new ATOM 0 HG3 MET A 10 -1.892 8.730 6.599 1.00 0.00 H new ATOM 0 HE1 MET A 10 -1.279 10.381 10.144 1.00 0.00 H new ATOM 0 HE2 MET A 10 -2.048 8.806 9.834 1.00 0.00 H new ATOM 0 HE3 MET A 10 -0.619 9.299 8.894 1.00 0.00 H new ATOM 145 N MET A 11 -5.084 8.739 2.970 1.00 0.00 N ATOM 146 CA MET A 11 -6.167 9.036 2.045 1.00 0.00 C ATOM 147 C MET A 11 -6.804 7.739 1.536 1.00 0.00 C ATOM 148 O MET A 11 -6.152 6.916 0.898 1.00 0.00 O ATOM 149 CB MET A 11 -5.687 9.908 0.885 1.00 0.00 C ATOM 150 CG MET A 11 -5.275 11.313 1.339 1.00 0.00 C ATOM 151 SD MET A 11 -5.105 12.547 0.023 1.00 0.00 S ATOM 152 CE MET A 11 -6.842 12.852 -0.375 1.00 0.00 C ATOM 0 H MET A 11 -4.147 8.957 2.631 1.00 0.00 H new ATOM 0 HA MET A 11 -6.926 9.603 2.583 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.841 9.424 0.397 1.00 0.00 H new ATOM 0 HB3 MET A 11 -6.480 9.988 0.142 1.00 0.00 H new ATOM 0 HG2 MET A 11 -6.012 11.673 2.057 1.00 0.00 H new ATOM 0 HG3 MET A 11 -4.325 11.240 1.868 1.00 0.00 H new ATOM 0 HE1 MET A 11 -6.915 13.691 -1.067 1.00 0.00 H new ATOM 0 HE2 MET A 11 -7.271 11.962 -0.836 1.00 0.00 H new ATOM 0 HE3 MET A 11 -7.389 13.087 0.538 1.00 0.00 H new ATOM 160 N ASN A 12 -8.100 7.560 1.791 1.00 0.00 N ATOM 161 CA ASN A 12 -8.824 6.395 1.310 1.00 0.00 C ATOM 162 C ASN A 12 -9.234 6.593 -0.144 1.00 0.00 C ATOM 163 O ASN A 12 -10.411 6.784 -0.444 1.00 0.00 O ATOM 164 CB ASN A 12 -10.049 6.133 2.179 1.00 0.00 C ATOM 165 CG ASN A 12 -10.655 4.743 1.934 1.00 0.00 C ATOM 166 OD1 ASN A 12 -10.819 3.976 2.876 1.00 0.00 O ATOM 167 ND2 ASN A 12 -10.979 4.370 0.696 1.00 0.00 N ATOM 0 H ASN A 12 -8.668 8.213 2.331 1.00 0.00 H new ATOM 0 HA ASN A 12 -8.168 5.527 1.371 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -9.772 6.226 3.229 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -10.802 6.895 1.979 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -11.366 3.441 0.528 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -10.840 5.013 -0.083 1.00 0.00 H new ATOM 173 N TRP A 13 -8.281 6.504 -1.061 1.00 0.00 N ATOM 174 CA TRP A 13 -8.617 6.370 -2.472 1.00 0.00 C ATOM 175 C TRP A 13 -9.082 4.923 -2.664 1.00 0.00 C ATOM 176 O TRP A 13 -10.269 4.623 -2.565 1.00 0.00 O ATOM 177 CB TRP A 13 -7.428 6.789 -3.357 1.00 0.00 C ATOM 178 CG TRP A 13 -6.064 6.712 -2.739 1.00 0.00 C ATOM 179 CD1 TRP A 13 -5.575 7.633 -1.880 1.00 0.00 C ATOM 180 CD2 TRP A 13 -5.068 5.646 -2.786 1.00 0.00 C ATOM 181 NE1 TRP A 13 -4.335 7.239 -1.423 1.00 0.00 N ATOM 182 CE2 TRP A 13 -4.008 5.985 -1.894 1.00 0.00 C ATOM 183 CE3 TRP A 13 -4.983 4.394 -3.436 1.00 0.00 C ATOM 184 CZ2 TRP A 13 -2.940 5.115 -1.643 1.00 0.00 C ATOM 185 CZ3 TRP A 13 -3.920 3.511 -3.178 1.00 0.00 C ATOM 186 CH2 TRP A 13 -2.894 3.871 -2.290 1.00 0.00 C ATOM 0 H TRP A 13 -7.282 6.522 -0.858 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.421 7.038 -2.781 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.432 6.163 -4.250 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -7.594 7.815 -3.686 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.081 8.543 -1.594 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.738 7.801 -0.816 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.748 4.111 -4.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -2.157 5.400 -0.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.892 2.548 -3.667 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.073 3.194 -2.106 1.00 0.00 H new ATOM 194 N SER A 14 -8.107 4.031 -2.819 1.00 0.00 N ATOM 195 CA SER A 14 -8.254 2.584 -2.887 1.00 0.00 C ATOM 196 C SER A 14 -6.994 1.888 -2.341 1.00 0.00 C ATOM 197 O SER A 14 -6.447 1.026 -3.026 1.00 0.00 O ATOM 198 CB SER A 14 -8.502 2.161 -4.346 1.00 0.00 C ATOM 199 OG SER A 14 -9.595 2.860 -4.907 1.00 0.00 O ATOM 0 H SER A 14 -7.133 4.320 -2.906 1.00 0.00 H new ATOM 0 HA SER A 14 -9.104 2.285 -2.274 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.606 2.348 -4.938 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.694 1.089 -4.388 1.00 0.00 H new ATOM 0 HG SER A 14 -9.727 2.571 -5.834 1.00 0.00 H new ATOM 204 N PRO A 15 -6.511 2.216 -1.128 1.00 0.00 N ATOM 205 CA PRO A 15 -5.315 1.627 -0.530 1.00 0.00 C ATOM 206 C PRO A 15 -5.622 0.233 0.031 1.00 0.00 C ATOM 207 O PRO A 15 -5.288 -0.060 1.177 1.00 0.00 O ATOM 208 CB PRO A 15 -4.925 2.618 0.574 1.00 0.00 C ATOM 209 CG PRO A 15 -6.284 3.094 1.074 1.00 0.00 C ATOM 210 CD PRO A 15 -7.030 3.246 -0.251 1.00 0.00 C ATOM 0 HA PRO A 15 -4.506 1.479 -1.245 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.345 2.140 1.364 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.322 3.440 0.189 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.759 2.370 1.737 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.218 4.033 1.623 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.104 3.131 -0.108 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.870 4.237 -0.677 1.00 0.00 H new ATOM 215 N THR A 16 -6.248 -0.615 -0.789 1.00 0.00 N ATOM 216 CA THR A 16 -6.797 -1.933 -0.473 1.00 0.00 C ATOM 217 C THR A 16 -6.049 -2.653 0.646 1.00 0.00 C ATOM 218 O THR A 16 -6.649 -3.091 1.624 1.00 0.00 O ATOM 219 CB THR A 16 -6.779 -2.792 -1.745 1.00 0.00 C ATOM 220 OG1 THR A 16 -5.510 -2.685 -2.367 1.00 0.00 O ATOM 221 CG2 THR A 16 -7.865 -2.337 -2.723 1.00 0.00 C ATOM 0 H THR A 16 -6.395 -0.377 -1.770 1.00 0.00 H new ATOM 0 HA THR A 16 -7.814 -1.782 -0.112 1.00 0.00 H new ATOM 0 HB THR A 16 -6.973 -3.828 -1.468 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.496 -3.234 -3.179 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.834 -2.960 -3.617 1.00 0.00 H new ATOM 0 HG22 THR A 16 -8.843 -2.430 -2.250 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.693 -1.297 -2.999 1.00 0.00 H new ATOM 229 N ALA A 17 -4.738 -2.804 0.462 1.00 0.00 N ATOM 230 CA ALA A 17 -3.874 -3.543 1.364 1.00 0.00 C ATOM 231 C ALA A 17 -2.858 -2.668 2.081 1.00 0.00 C ATOM 232 O ALA A 17 -2.040 -3.219 2.806 1.00 0.00 O ATOM 233 CB ALA A 17 -3.109 -4.571 0.544 1.00 0.00 C ATOM 0 H ALA A 17 -4.243 -2.406 -0.336 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.510 -3.995 2.125 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.451 -5.142 1.199 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.813 -5.247 0.059 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.514 -4.062 -0.214 1.00 0.00 H new ATOM 239 N ALA A 18 -2.839 -1.347 1.904 1.00 0.00 N ATOM 240 CA ALA A 18 -1.707 -0.548 2.376 1.00 0.00 C ATOM 241 C ALA A 18 -1.487 -0.742 3.884 1.00 0.00 C ATOM 242 O ALA A 18 -0.404 -1.111 4.331 1.00 0.00 O ATOM 243 CB ALA A 18 -1.914 0.910 1.983 1.00 0.00 C ATOM 0 H ALA A 18 -3.579 -0.815 1.446 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.790 -0.889 1.895 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.071 1.505 2.335 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.986 0.988 0.898 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.834 1.282 2.435 1.00 0.00 H new ATOM 249 N LEU A 19 -2.562 -0.572 4.653 1.00 0.00 N ATOM 250 CA LEU A 19 -2.739 -0.931 6.043 1.00 0.00 C ATOM 251 C LEU A 19 -2.203 -2.315 6.429 1.00 0.00 C ATOM 252 O LEU A 19 -1.806 -2.524 7.573 1.00 0.00 O ATOM 253 CB LEU A 19 -4.253 -0.849 6.282 1.00 0.00 C ATOM 254 CG LEU A 19 -5.083 -1.675 5.269 1.00 0.00 C ATOM 255 CD1 LEU A 19 -6.010 -2.618 6.020 1.00 0.00 C ATOM 256 CD2 LEU A 19 -5.919 -0.830 4.291 1.00 0.00 C ATOM 0 H LEU A 19 -3.404 -0.138 4.275 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.158 -0.253 6.668 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.473 -1.198 7.291 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.565 0.194 6.231 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.357 -2.219 4.665 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.594 -3.199 5.306 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.419 -3.292 6.640 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.683 -2.039 6.653 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.468 -1.489 3.618 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.623 -0.215 4.852 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.259 -0.187 3.710 1.00 0.00 H new ATOM 267 N VAL A 20 -2.224 -3.268 5.503 1.00 0.00 N ATOM 268 CA VAL A 20 -1.704 -4.616 5.689 1.00 0.00 C ATOM 269 C VAL A 20 -0.212 -4.650 5.371 1.00 0.00 C ATOM 270 O VAL A 20 0.596 -5.098 6.169 1.00 0.00 O ATOM 271 CB VAL A 20 -2.459 -5.645 4.841 1.00 0.00 C ATOM 272 CG1 VAL A 20 -2.109 -7.047 5.345 1.00 0.00 C ATOM 273 CG2 VAL A 20 -3.977 -5.450 4.898 1.00 0.00 C ATOM 0 H VAL A 20 -2.616 -3.118 4.573 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.854 -4.888 6.734 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.155 -5.513 3.803 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.640 -7.790 4.750 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.035 -7.209 5.254 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.403 -7.142 6.390 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.464 -6.204 4.280 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.318 -5.549 5.928 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.231 -4.457 4.526 1.00 0.00 H new ATOM 283 N VAL A 21 0.179 -4.164 4.203 1.00 0.00 N ATOM 284 CA VAL A 21 1.567 -4.081 3.778 1.00 0.00 C ATOM 285 C VAL A 21 2.402 -3.433 4.880 1.00 0.00 C ATOM 286 O VAL A 21 3.480 -3.917 5.230 1.00 0.00 O ATOM 287 CB VAL A 21 1.598 -3.293 2.470 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.027 -3.039 1.991 1.00 0.00 C ATOM 289 CG2 VAL A 21 0.832 -4.106 1.429 1.00 0.00 C ATOM 0 H VAL A 21 -0.477 -3.808 3.508 1.00 0.00 H new ATOM 0 HA VAL A 21 1.999 -5.066 3.602 1.00 0.00 H new ATOM 0 HB VAL A 21 1.140 -2.316 2.624 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.003 -2.476 1.058 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.568 -2.468 2.746 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.531 -3.992 1.827 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.833 -3.573 0.478 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.311 -5.077 1.301 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.195 -4.250 1.764 1.00 0.00 H new ATOM 299 N ALA A 22 1.841 -2.375 5.466 1.00 0.00 N ATOM 300 CA ALA A 22 2.367 -1.690 6.638 1.00 0.00 C ATOM 301 C ALA A 22 2.830 -2.641 7.749 1.00 0.00 C ATOM 302 O ALA A 22 3.905 -2.448 8.313 1.00 0.00 O ATOM 303 CB ALA A 22 1.303 -0.730 7.167 1.00 0.00 C ATOM 0 H ALA A 22 0.976 -1.959 5.122 1.00 0.00 H new ATOM 0 HA ALA A 22 3.258 -1.146 6.325 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.686 -0.211 8.046 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.054 -0.002 6.395 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.409 -1.291 7.438 1.00 0.00 H new ATOM 309 N GLN A 23 2.002 -3.636 8.073 1.00 0.00 N ATOM 310 CA GLN A 23 2.224 -4.599 9.151 1.00 0.00 C ATOM 311 C GLN A 23 3.030 -5.800 8.652 1.00 0.00 C ATOM 312 O GLN A 23 3.807 -6.378 9.406 1.00 0.00 O ATOM 313 CB GLN A 23 0.902 -5.003 9.839 1.00 0.00 C ATOM 314 CG GLN A 23 -0.236 -5.282 8.857 1.00 0.00 C ATOM 315 CD GLN A 23 -1.594 -5.574 9.484 1.00 0.00 C ATOM 316 OE1 GLN A 23 -1.769 -6.561 10.189 1.00 0.00 O ATOM 317 NE2 GLN A 23 -2.585 -4.745 9.158 1.00 0.00 N ATOM 0 H GLN A 23 1.128 -3.798 7.574 1.00 0.00 H new ATOM 0 HA GLN A 23 2.824 -4.115 9.921 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.074 -5.892 10.445 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.598 -4.207 10.519 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.339 -4.422 8.195 1.00 0.00 H new ATOM 0 HG3 GLN A 23 0.046 -6.131 8.234 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.398 -3.934 8.569 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.530 -4.922 9.498 1.00 0.00 H new ATOM 324 N LEU A 24 2.851 -6.168 7.382 1.00 0.00 N ATOM 325 CA LEU A 24 3.572 -7.258 6.748 1.00 0.00 C ATOM 326 C LEU A 24 5.045 -6.908 6.579 1.00 0.00 C ATOM 327 O LEU A 24 5.909 -7.472 7.245 1.00 0.00 O ATOM 328 CB LEU A 24 2.966 -7.540 5.366 1.00 0.00 C ATOM 329 CG LEU A 24 1.609 -8.236 5.402 1.00 0.00 C ATOM 330 CD1 LEU A 24 1.079 -8.308 3.965 1.00 0.00 C ATOM 331 CD2 LEU A 24 1.666 -9.651 5.992 1.00 0.00 C ATOM 0 H LEU A 24 2.188 -5.705 6.760 1.00 0.00 H new ATOM 0 HA LEU A 24 3.488 -8.139 7.384 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.863 -6.597 4.829 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.662 -8.157 4.797 1.00 0.00 H new ATOM 0 HG LEU A 24 0.953 -7.657 6.052 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.107 -8.802 3.960 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.975 -7.300 3.564 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.777 -8.874 3.348 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.667 -10.088 5.988 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.335 -10.269 5.392 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.037 -9.604 7.016 1.00 0.00 H new ATOM 342 N LEU A 25 5.321 -6.018 5.624 1.00 0.00 N ATOM 343 CA LEU A 25 6.668 -5.765 5.126 1.00 0.00 C ATOM 344 C LEU A 25 6.653 -4.621 4.104 1.00 0.00 C ATOM 345 O LEU A 25 7.084 -4.780 2.966 1.00 0.00 O ATOM 346 CB LEU A 25 7.266 -7.055 4.514 1.00 0.00 C ATOM 347 CG LEU A 25 8.803 -7.024 4.432 1.00 0.00 C ATOM 348 CD1 LEU A 25 9.438 -7.291 5.803 1.00 0.00 C ATOM 349 CD2 LEU A 25 9.288 -8.091 3.444 1.00 0.00 C ATOM 0 H LEU A 25 4.606 -5.448 5.172 1.00 0.00 H new ATOM 0 HA LEU A 25 7.302 -5.463 5.960 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.957 -7.912 5.112 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.857 -7.200 3.514 1.00 0.00 H new ATOM 0 HG LEU A 25 9.102 -6.031 4.095 1.00 0.00 H new ATOM 0 HD11 LEU A 25 10.524 -7.263 5.713 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.113 -6.528 6.510 1.00 0.00 H new ATOM 0 HD13 LEU A 25 9.129 -8.273 6.162 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.376 -8.067 3.388 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.964 -9.075 3.783 1.00 0.00 H new ATOM 0 HD23 LEU A 25 8.869 -7.891 2.458 1.00 0.00 H new ATOM 360 N ARG A 26 6.177 -3.441 4.509 1.00 0.00 N ATOM 361 CA ARG A 26 6.285 -2.238 3.685 1.00 0.00 C ATOM 362 C ARG A 26 7.740 -1.926 3.317 1.00 0.00 C ATOM 363 O ARG A 26 8.012 -1.307 2.292 1.00 0.00 O ATOM 364 CB ARG A 26 5.623 -1.041 4.385 1.00 0.00 C ATOM 365 CG ARG A 26 6.335 -0.682 5.695 1.00 0.00 C ATOM 366 CD ARG A 26 5.796 0.600 6.334 1.00 0.00 C ATOM 367 NE ARG A 26 6.567 0.915 7.547 1.00 0.00 N ATOM 368 CZ ARG A 26 6.598 2.108 8.162 1.00 0.00 C ATOM 369 NH1 ARG A 26 5.811 3.100 7.731 1.00 0.00 N ATOM 370 NH2 ARG A 26 7.417 2.300 9.202 1.00 0.00 N ATOM 0 H ARG A 26 5.712 -3.295 5.405 1.00 0.00 H new ATOM 0 HA ARG A 26 5.753 -2.429 2.753 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.633 -0.179 3.718 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.578 -1.273 4.591 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.226 -1.507 6.400 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.402 -0.566 5.503 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.862 1.426 5.626 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.742 0.477 6.584 1.00 0.00 H new ATOM 0 HE ARG A 26 7.124 0.164 7.955 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.189 2.949 6.937 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.833 4.007 8.197 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.016 1.541 9.526 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.442 3.206 9.671 1.00 0.00 H new ATOM 381 N ILE A 27 8.670 -2.302 4.197 1.00 0.00 N ATOM 382 CA ILE A 27 10.084 -2.038 4.029 1.00 0.00 C ATOM 383 C ILE A 27 10.585 -2.934 2.888 1.00 0.00 C ATOM 384 O ILE A 27 10.323 -4.136 2.916 1.00 0.00 O ATOM 385 CB ILE A 27 10.820 -2.312 5.355 1.00 0.00 C ATOM 386 CG1 ILE A 27 10.140 -1.619 6.556 1.00 0.00 C ATOM 387 CG2 ILE A 27 12.273 -1.830 5.248 1.00 0.00 C ATOM 388 CD1 ILE A 27 9.344 -2.592 7.435 1.00 0.00 C ATOM 0 H ILE A 27 8.450 -2.805 5.056 1.00 0.00 H new ATOM 0 HA ILE A 27 10.274 -0.996 3.772 1.00 0.00 H new ATOM 0 HB ILE A 27 10.787 -3.387 5.529 1.00 0.00 H new ATOM 0 HG12 ILE A 27 10.900 -1.127 7.163 1.00 0.00 H new ATOM 0 HG13 ILE A 27 9.472 -0.840 6.189 1.00 0.00 H new ATOM 0 HG21 ILE A 27 12.791 -2.025 6.187 1.00 0.00 H new ATOM 0 HG22 ILE A 27 12.774 -2.362 4.440 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.287 -0.760 5.041 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.889 -2.047 8.262 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.563 -3.065 6.839 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.013 -3.357 7.829 1.00 0.00 H new ATOM 399 N PRO A 28 11.261 -2.391 1.863 1.00 0.00 N ATOM 400 CA PRO A 28 11.772 -3.202 0.780 1.00 0.00 C ATOM 401 C PRO A 28 12.958 -4.009 1.313 1.00 0.00 C ATOM 402 O PRO A 28 14.093 -3.532 1.292 1.00 0.00 O ATOM 403 CB PRO A 28 12.128 -2.221 -0.336 1.00 0.00 C ATOM 404 CG PRO A 28 12.519 -0.967 0.433 1.00 0.00 C ATOM 405 CD PRO A 28 11.612 -0.994 1.666 1.00 0.00 C ATOM 0 HA PRO A 28 11.065 -3.931 0.384 1.00 0.00 H new ATOM 0 HB2 PRO A 28 12.947 -2.590 -0.953 1.00 0.00 H new ATOM 0 HB3 PRO A 28 11.284 -2.041 -1.002 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.573 -0.981 0.712 1.00 0.00 H new ATOM 0 HG3 PRO A 28 12.359 -0.067 -0.161 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.126 -0.592 2.539 1.00 0.00 H new ATOM 0 HD3 PRO A 28 10.722 -0.384 1.511 1.00 0.00 H new ATOM 410 N GLN A 29 12.661 -5.232 1.760 1.00 0.00 N ATOM 411 CA GLN A 29 13.542 -6.155 2.453 1.00 0.00 C ATOM 412 C GLN A 29 14.461 -5.471 3.473 1.00 0.00 C ATOM 413 CB GLN A 29 14.213 -7.121 1.475 1.00 0.00 C ATOM 414 CG GLN A 29 15.186 -6.478 0.488 1.00 0.00 C ATOM 415 CD GLN A 29 14.557 -5.991 -0.816 1.00 0.00 C ATOM 416 OE1 GLN A 29 14.073 -6.784 -1.619 1.00 0.00 O ATOM 417 NE2 GLN A 29 14.592 -4.686 -1.063 1.00 0.00 N ATOM 0 H GLN A 29 11.728 -5.625 1.634 1.00 0.00 H new ATOM 0 HA GLN A 29 12.932 -6.792 3.093 1.00 0.00 H new ATOM 0 HB2 GLN A 29 14.749 -7.878 2.048 1.00 0.00 H new ATOM 0 HB3 GLN A 29 13.437 -7.638 0.911 1.00 0.00 H new ATOM 0 HG2 GLN A 29 15.671 -5.633 0.977 1.00 0.00 H new ATOM 0 HG3 GLN A 29 15.967 -7.200 0.249 1.00 0.00 H new ATOM 0 HE21 GLN A 29 15.000 -4.048 -0.379 1.00 0.00 H new ATOM 0 HE22 GLN A 29 14.211 -4.322 -1.936 1.00 0.00 H new