USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -111:sc= 0.0116 (180deg=-0.00602) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.0443 X(o=-0.044,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -22.528 12.522 10.917 1.00 0.00 N ATOM 2 CA HIS A 1 -21.261 12.039 10.284 1.00 0.00 C ATOM 3 C HIS A 1 -21.529 10.774 9.461 1.00 0.00 C ATOM 4 O HIS A 1 -22.363 9.961 9.813 1.00 0.00 O ATOM 5 CB HIS A 1 -20.315 11.730 11.450 1.00 0.00 C ATOM 6 CG HIS A 1 -19.747 13.012 11.997 1.00 0.00 C ATOM 7 ND1 HIS A 1 -20.082 13.492 13.254 1.00 0.00 N ATOM 8 CD2 HIS A 1 -18.867 13.924 11.470 1.00 0.00 C ATOM 9 CE1 HIS A 1 -19.413 14.645 13.438 1.00 0.00 C ATOM 10 NE2 HIS A 1 -18.658 14.955 12.381 1.00 0.00 N ATOM 0 H1 HIS A 1 -22.818 13.417 10.474 1.00 0.00 H new ATOM 0 H2 HIS A 1 -23.275 11.811 10.784 1.00 0.00 H new ATOM 0 H3 HIS A 1 -22.372 12.674 11.934 1.00 0.00 H new ATOM 0 HA HIS A 1 -20.836 12.778 9.605 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -20.851 11.195 12.234 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -19.509 11.078 11.114 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -18.406 13.852 10.496 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -19.479 15.247 14.332 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -18.058 15.771 12.266 1.00 0.00 H new ATOM 17 N SER A 2 -20.823 10.602 8.369 1.00 0.00 N ATOM 18 CA SER A 2 -21.030 9.388 7.517 1.00 0.00 C ATOM 19 C SER A 2 -19.751 8.539 7.486 1.00 0.00 C ATOM 20 O SER A 2 -19.244 8.197 6.433 1.00 0.00 O ATOM 21 CB SER A 2 -21.357 9.932 6.125 1.00 0.00 C ATOM 22 OG SER A 2 -22.568 10.675 6.182 1.00 0.00 O ATOM 0 H SER A 2 -20.112 11.250 8.031 1.00 0.00 H new ATOM 0 HA SER A 2 -21.824 8.745 7.896 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.545 10.566 5.770 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.454 9.111 5.415 1.00 0.00 H new ATOM 0 HG SER A 2 -22.779 11.026 5.292 1.00 0.00 H new ATOM 28 N VAL A 3 -19.227 8.200 8.638 1.00 0.00 N ATOM 29 CA VAL A 3 -17.978 7.374 8.687 1.00 0.00 C ATOM 30 C VAL A 3 -18.298 5.967 9.217 1.00 0.00 C ATOM 31 O VAL A 3 -17.647 5.465 10.117 1.00 0.00 O ATOM 32 CB VAL A 3 -17.032 8.123 9.642 1.00 0.00 C ATOM 33 CG1 VAL A 3 -15.625 7.527 9.545 1.00 0.00 C ATOM 34 CG2 VAL A 3 -16.974 9.606 9.258 1.00 0.00 C ATOM 0 H VAL A 3 -19.609 8.459 9.547 1.00 0.00 H new ATOM 0 HA VAL A 3 -17.527 7.244 7.703 1.00 0.00 H new ATOM 0 HB VAL A 3 -17.405 8.023 10.661 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -14.957 8.059 10.222 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -15.657 6.473 9.820 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -15.258 7.624 8.523 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -16.303 10.132 9.937 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -16.606 9.703 8.237 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -17.972 10.039 9.327 1.00 0.00 H new ATOM 44 N SER A 4 -19.294 5.325 8.659 1.00 0.00 N ATOM 45 CA SER A 4 -19.656 3.948 9.120 1.00 0.00 C ATOM 46 C SER A 4 -18.864 2.894 8.340 1.00 0.00 C ATOM 47 O SER A 4 -18.580 1.821 8.841 1.00 0.00 O ATOM 48 CB SER A 4 -21.156 3.808 8.846 1.00 0.00 C ATOM 49 OG SER A 4 -21.831 3.538 10.067 1.00 0.00 O ATOM 0 H SER A 4 -19.872 5.694 7.904 1.00 0.00 H new ATOM 0 HA SER A 4 -19.422 3.799 10.174 1.00 0.00 H new ATOM 0 HB2 SER A 4 -21.543 4.723 8.397 1.00 0.00 H new ATOM 0 HB3 SER A 4 -21.334 3.003 8.133 1.00 0.00 H new ATOM 0 HG SER A 4 -22.792 3.449 9.897 1.00 0.00 H new ATOM 55 N HIS A 5 -18.505 3.195 7.123 1.00 0.00 N ATOM 56 CA HIS A 5 -17.725 2.222 6.297 1.00 0.00 C ATOM 57 C HIS A 5 -16.466 2.895 5.734 1.00 0.00 C ATOM 58 O HIS A 5 -16.127 2.730 4.575 1.00 0.00 O ATOM 59 CB HIS A 5 -18.674 1.808 5.168 1.00 0.00 C ATOM 60 CG HIS A 5 -19.496 0.627 5.608 1.00 0.00 C ATOM 61 ND1 HIS A 5 -20.882 0.657 5.628 1.00 0.00 N ATOM 62 CD2 HIS A 5 -19.143 -0.626 6.048 1.00 0.00 C ATOM 63 CE1 HIS A 5 -21.308 -0.542 6.065 1.00 0.00 C ATOM 64 NE2 HIS A 5 -20.288 -1.362 6.336 1.00 0.00 N ATOM 0 H HIS A 5 -18.718 4.078 6.659 1.00 0.00 H new ATOM 0 HA HIS A 5 -17.388 1.362 6.876 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -19.327 2.640 4.904 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -18.104 1.554 4.274 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -18.130 -0.985 6.154 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -22.348 -0.809 6.183 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -20.338 -2.321 6.680 1.00 0.00 H new ATOM 72 N ALA A 6 -15.767 3.647 6.549 1.00 0.00 N ATOM 73 CA ALA A 6 -14.525 4.330 6.069 1.00 0.00 C ATOM 74 C ALA A 6 -13.283 3.491 6.416 1.00 0.00 C ATOM 75 O ALA A 6 -12.268 4.011 6.840 1.00 0.00 O ATOM 76 CB ALA A 6 -14.500 5.668 6.812 1.00 0.00 C ATOM 0 H ALA A 6 -16.003 3.817 7.527 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.518 4.464 4.987 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -13.616 6.233 6.515 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -15.395 6.238 6.564 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -14.471 5.487 7.886 1.00 0.00 H new ATOM 82 N ARG A 7 -13.360 2.196 6.234 1.00 0.00 N ATOM 83 CA ARG A 7 -12.189 1.319 6.549 1.00 0.00 C ATOM 84 C ARG A 7 -11.203 1.299 5.370 1.00 0.00 C ATOM 85 O ARG A 7 -11.590 1.523 4.237 1.00 0.00 O ATOM 86 CB ARG A 7 -12.780 -0.076 6.780 1.00 0.00 C ATOM 87 CG ARG A 7 -13.619 -0.078 8.063 1.00 0.00 C ATOM 88 CD ARG A 7 -12.712 -0.311 9.276 1.00 0.00 C ATOM 89 NE ARG A 7 -13.173 -1.602 9.864 1.00 0.00 N ATOM 90 CZ ARG A 7 -12.419 -2.667 9.779 1.00 0.00 C ATOM 91 NH1 ARG A 7 -12.382 -3.352 8.667 1.00 0.00 N ATOM 92 NH2 ARG A 7 -11.703 -3.041 10.807 1.00 0.00 N ATOM 0 H ARG A 7 -14.183 1.708 5.881 1.00 0.00 H new ATOM 0 HA ARG A 7 -11.635 1.674 7.418 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -13.398 -0.365 5.930 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -11.980 -0.812 6.857 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -14.144 0.872 8.167 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -14.379 -0.858 8.010 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.664 -0.364 8.980 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -12.799 0.503 9.995 1.00 0.00 H new ATOM 0 HE ARG A 7 -14.077 -1.654 10.333 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.941 -3.056 7.867 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -11.794 -4.183 8.599 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.733 -2.502 11.673 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.114 -3.871 10.743 1.00 0.00 H new ATOM 106 N PRO A 8 -9.956 1.029 5.680 1.00 0.00 N ATOM 107 CA PRO A 8 -8.901 0.978 4.633 1.00 0.00 C ATOM 108 C PRO A 8 -9.065 -0.277 3.762 1.00 0.00 C ATOM 109 O PRO A 8 -8.547 -1.335 4.071 1.00 0.00 O ATOM 110 CB PRO A 8 -7.601 0.929 5.436 1.00 0.00 C ATOM 111 CG PRO A 8 -7.985 0.350 6.760 1.00 0.00 C ATOM 112 CD PRO A 8 -9.415 0.749 7.019 1.00 0.00 C ATOM 0 HA PRO A 8 -8.937 1.823 3.946 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.853 0.313 4.938 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.170 1.924 5.550 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.883 -0.735 6.750 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.332 0.724 7.548 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.968 -0.049 7.514 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.474 1.625 7.664 1.00 0.00 H new ATOM 120 N ARG A 9 -9.784 -0.159 2.674 1.00 0.00 N ATOM 121 CA ARG A 9 -9.993 -1.330 1.770 1.00 0.00 C ATOM 122 C ARG A 9 -10.126 -0.860 0.315 1.00 0.00 C ATOM 123 O ARG A 9 -10.443 0.287 0.058 1.00 0.00 O ATOM 124 CB ARG A 9 -11.293 -1.986 2.254 1.00 0.00 C ATOM 125 CG ARG A 9 -12.474 -1.030 2.046 1.00 0.00 C ATOM 126 CD ARG A 9 -13.562 -1.322 3.081 1.00 0.00 C ATOM 127 NE ARG A 9 -14.696 -0.427 2.714 1.00 0.00 N ATOM 128 CZ ARG A 9 -15.921 -0.882 2.732 1.00 0.00 C ATOM 129 NH1 ARG A 9 -16.355 -1.633 1.751 1.00 0.00 N ATOM 130 NH2 ARG A 9 -16.708 -0.585 3.732 1.00 0.00 N ATOM 0 H ARG A 9 -10.237 0.703 2.372 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.156 -2.028 1.799 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.466 -2.914 1.709 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.207 -2.247 3.309 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.139 0.003 2.138 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.876 -1.146 1.039 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.862 -2.370 3.053 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.210 -1.118 4.092 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.516 0.541 2.449 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.737 -1.863 0.973 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.311 -1.988 1.765 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.365 -0.000 4.494 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.665 -0.938 3.750 1.00 0.00 H new ATOM 144 N TRP A 10 -9.883 -1.744 -0.628 1.00 0.00 N ATOM 145 CA TRP A 10 -9.980 -1.390 -2.088 1.00 0.00 C ATOM 146 C TRP A 10 -8.969 -0.290 -2.454 1.00 0.00 C ATOM 147 O TRP A 10 -7.924 -0.566 -3.017 1.00 0.00 O ATOM 148 CB TRP A 10 -11.424 -0.909 -2.311 1.00 0.00 C ATOM 149 CG TRP A 10 -12.271 -2.049 -2.781 1.00 0.00 C ATOM 150 CD1 TRP A 10 -12.634 -2.270 -4.066 1.00 0.00 C ATOM 151 CD2 TRP A 10 -12.866 -3.123 -1.997 1.00 0.00 C ATOM 152 NE1 TRP A 10 -13.415 -3.412 -4.120 1.00 0.00 N ATOM 153 CE2 TRP A 10 -13.585 -3.974 -2.871 1.00 0.00 C ATOM 154 CE3 TRP A 10 -12.851 -3.440 -0.628 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -14.265 -5.098 -2.400 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -13.533 -4.569 -0.151 1.00 0.00 C ATOM 157 CH2 TRP A 10 -14.240 -5.398 -1.035 1.00 0.00 C ATOM 0 H TRP A 10 -9.617 -2.712 -0.446 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.746 -2.246 -2.721 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.828 -0.501 -1.385 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.440 -0.105 -3.047 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.359 -1.656 -4.911 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.816 -3.791 -4.978 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.310 -2.809 0.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.807 -5.732 -3.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.514 -4.802 0.903 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.764 -6.266 -0.662 1.00 0.00 H new ATOM 168 N PHE A 11 -9.266 0.948 -2.137 1.00 0.00 N ATOM 169 CA PHE A 11 -8.324 2.068 -2.463 1.00 0.00 C ATOM 170 C PHE A 11 -7.091 2.045 -1.540 1.00 0.00 C ATOM 171 O PHE A 11 -6.147 2.783 -1.749 1.00 0.00 O ATOM 172 CB PHE A 11 -9.134 3.350 -2.239 1.00 0.00 C ATOM 173 CG PHE A 11 -10.251 3.436 -3.254 1.00 0.00 C ATOM 174 CD1 PHE A 11 -9.993 3.917 -4.544 1.00 0.00 C ATOM 175 CD2 PHE A 11 -11.548 3.033 -2.904 1.00 0.00 C ATOM 176 CE1 PHE A 11 -11.029 3.996 -5.482 1.00 0.00 C ATOM 177 CE2 PHE A 11 -12.583 3.112 -3.843 1.00 0.00 C ATOM 178 CZ PHE A 11 -12.323 3.593 -5.132 1.00 0.00 C ATOM 0 H PHE A 11 -10.124 1.233 -1.664 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.947 1.989 -3.483 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.546 3.359 -1.230 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.484 4.221 -2.325 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.995 4.227 -4.815 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -11.748 2.662 -1.910 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.830 4.368 -6.476 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -13.582 2.802 -3.573 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.121 3.653 -5.857 1.00 0.00 H new ATOM 188 N TRP A 12 -7.091 1.209 -0.523 1.00 0.00 N ATOM 189 CA TRP A 12 -5.917 1.148 0.408 1.00 0.00 C ATOM 190 C TRP A 12 -4.718 0.429 -0.235 1.00 0.00 C ATOM 191 O TRP A 12 -3.634 0.413 0.316 1.00 0.00 O ATOM 192 CB TRP A 12 -6.429 0.389 1.647 1.00 0.00 C ATOM 193 CG TRP A 12 -6.310 -1.097 1.454 1.00 0.00 C ATOM 194 CD1 TRP A 12 -6.830 -1.799 0.419 1.00 0.00 C ATOM 195 CD2 TRP A 12 -5.638 -2.069 2.307 1.00 0.00 C ATOM 196 NE1 TRP A 12 -6.516 -3.137 0.582 1.00 0.00 N ATOM 197 CE2 TRP A 12 -5.783 -3.353 1.731 1.00 0.00 C ATOM 198 CE3 TRP A 12 -4.922 -1.961 3.514 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -5.237 -4.489 2.330 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -4.372 -3.103 4.120 1.00 0.00 C ATOM 201 CH2 TRP A 12 -4.530 -4.365 3.528 1.00 0.00 C ATOM 0 H TRP A 12 -7.853 0.568 -0.300 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.553 2.144 0.662 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.859 0.692 2.525 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.470 0.653 1.836 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.397 -1.382 -0.400 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -6.793 -3.873 -0.068 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.795 -0.994 3.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.360 -5.458 1.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.825 -3.009 5.046 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.105 -5.240 3.998 1.00 0.00 H new ATOM 212 N PHE A 13 -4.901 -0.158 -1.391 1.00 0.00 N ATOM 213 CA PHE A 13 -3.766 -0.868 -2.066 1.00 0.00 C ATOM 214 C PHE A 13 -2.643 0.121 -2.384 1.00 0.00 C ATOM 215 O PHE A 13 -1.475 -0.187 -2.245 1.00 0.00 O ATOM 216 CB PHE A 13 -4.353 -1.457 -3.352 1.00 0.00 C ATOM 217 CG PHE A 13 -3.837 -2.863 -3.547 1.00 0.00 C ATOM 218 CD1 PHE A 13 -2.464 -3.091 -3.715 1.00 0.00 C ATOM 219 CD2 PHE A 13 -4.730 -3.940 -3.561 1.00 0.00 C ATOM 220 CE1 PHE A 13 -1.989 -4.395 -3.895 1.00 0.00 C ATOM 221 CE2 PHE A 13 -4.255 -5.244 -3.743 1.00 0.00 C ATOM 222 CZ PHE A 13 -2.883 -5.472 -3.910 1.00 0.00 C ATOM 0 H PHE A 13 -5.786 -0.178 -1.898 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.336 -1.646 -1.434 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.442 -1.463 -3.298 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.080 -0.837 -4.206 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.773 -2.261 -3.706 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.788 -3.765 -3.431 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.931 -4.571 -4.023 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.946 -6.074 -3.755 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.515 -6.478 -4.050 1.00 0.00 H new ATOM 232 N SER A 14 -2.998 1.310 -2.789 1.00 0.00 N ATOM 233 CA SER A 14 -1.962 2.345 -3.097 1.00 0.00 C ATOM 234 C SER A 14 -1.185 2.681 -1.825 1.00 0.00 C ATOM 235 O SER A 14 0.018 2.866 -1.846 1.00 0.00 O ATOM 236 CB SER A 14 -2.738 3.568 -3.593 1.00 0.00 C ATOM 237 OG SER A 14 -3.276 3.295 -4.880 1.00 0.00 O ATOM 0 H SER A 14 -3.963 1.613 -2.921 1.00 0.00 H new ATOM 0 HA SER A 14 -1.242 2.004 -3.841 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.540 3.811 -2.896 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.080 4.436 -3.638 1.00 0.00 H new ATOM 0 HG SER A 14 -3.775 4.076 -5.199 1.00 0.00 H new ATOM 243 N LEU A 15 -1.877 2.739 -0.717 1.00 0.00 N ATOM 244 CA LEU A 15 -1.209 3.038 0.587 1.00 0.00 C ATOM 245 C LEU A 15 -0.211 1.922 0.917 1.00 0.00 C ATOM 246 O LEU A 15 0.897 2.177 1.351 1.00 0.00 O ATOM 247 CB LEU A 15 -2.348 3.073 1.613 1.00 0.00 C ATOM 248 CG LEU A 15 -1.795 3.437 2.995 1.00 0.00 C ATOM 249 CD1 LEU A 15 -2.615 4.585 3.587 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.888 2.217 3.916 1.00 0.00 C ATOM 0 H LEU A 15 -2.884 2.591 -0.658 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.652 3.975 0.574 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.100 3.801 1.309 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.842 2.102 1.654 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.754 3.746 2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.222 4.844 4.570 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.552 5.453 2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.656 4.277 3.682 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.495 2.473 4.900 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.930 1.910 4.010 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.305 1.398 3.495 1.00 0.00 H new ATOM 262 N LEU A 16 -0.595 0.686 0.699 1.00 0.00 N ATOM 263 CA LEU A 16 0.328 -0.456 0.982 1.00 0.00 C ATOM 264 C LEU A 16 1.535 -0.397 0.045 1.00 0.00 C ATOM 265 O LEU A 16 2.649 -0.695 0.431 1.00 0.00 O ATOM 266 CB LEU A 16 -0.505 -1.719 0.729 1.00 0.00 C ATOM 267 CG LEU A 16 0.052 -2.883 1.556 1.00 0.00 C ATOM 268 CD1 LEU A 16 -1.096 -3.800 1.982 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.051 -3.679 0.712 1.00 0.00 C ATOM 0 H LEU A 16 -1.511 0.420 0.336 1.00 0.00 H new ATOM 0 HA LEU A 16 0.718 -0.434 1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.547 -1.538 0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.486 -1.972 -0.331 1.00 0.00 H new ATOM 0 HG LEU A 16 0.554 -2.491 2.440 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.701 -4.628 2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.809 -3.235 2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.597 -4.191 1.097 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.447 -4.507 1.301 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.549 -4.071 -0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.870 -3.027 0.406 1.00 0.00 H new ATOM 281 N LEU A 17 1.320 0.013 -1.177 1.00 0.00 N ATOM 282 CA LEU A 17 2.454 0.128 -2.144 1.00 0.00 C ATOM 283 C LEU A 17 3.433 1.196 -1.653 1.00 0.00 C ATOM 284 O LEU A 17 4.634 1.079 -1.813 1.00 0.00 O ATOM 285 CB LEU A 17 1.819 0.543 -3.476 1.00 0.00 C ATOM 286 CG LEU A 17 2.765 0.187 -4.626 1.00 0.00 C ATOM 287 CD1 LEU A 17 2.633 -1.302 -4.955 1.00 0.00 C ATOM 288 CD2 LEU A 17 2.402 1.014 -5.861 1.00 0.00 C ATOM 0 H LEU A 17 0.407 0.274 -1.549 1.00 0.00 H new ATOM 0 HA LEU A 17 3.011 -0.803 -2.247 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.862 0.037 -3.608 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.616 1.614 -3.476 1.00 0.00 H new ATOM 0 HG LEU A 17 3.791 0.405 -4.331 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.307 -1.555 -5.774 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.892 -1.893 -4.076 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.606 -1.520 -5.249 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.076 0.760 -6.680 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.375 0.797 -6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.496 2.075 -5.629 1.00 0.00 H new ATOM 300 N LEU A 18 2.914 2.223 -1.034 1.00 0.00 N ATOM 301 CA LEU A 18 3.784 3.309 -0.493 1.00 0.00 C ATOM 302 C LEU A 18 4.616 2.766 0.670 1.00 0.00 C ATOM 303 O LEU A 18 5.780 3.087 0.820 1.00 0.00 O ATOM 304 CB LEU A 18 2.820 4.400 -0.014 1.00 0.00 C ATOM 305 CG LEU A 18 3.580 5.716 0.180 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.741 6.878 -0.358 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.853 5.934 1.670 1.00 0.00 C ATOM 0 H LEU A 18 1.915 2.357 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 18 4.482 3.696 -1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.020 4.536 -0.741 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.352 4.098 0.923 1.00 0.00 H new ATOM 0 HG LEU A 18 4.525 5.670 -0.361 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.283 7.813 -0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.547 6.725 -1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.795 6.924 0.181 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.394 6.870 1.808 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.907 5.978 2.210 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.453 5.109 2.055 1.00 0.00 H new ATOM 319 N ALA A 19 4.025 1.929 1.482 1.00 0.00 N ATOM 320 CA ALA A 19 4.769 1.333 2.633 1.00 0.00 C ATOM 321 C ALA A 19 5.890 0.426 2.110 1.00 0.00 C ATOM 322 O ALA A 19 6.985 0.408 2.641 1.00 0.00 O ATOM 323 CB ALA A 19 3.731 0.516 3.408 1.00 0.00 C ATOM 0 H ALA A 19 3.053 1.631 1.397 1.00 0.00 H new ATOM 0 HA ALA A 19 5.233 2.091 3.264 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.206 0.048 4.270 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.931 1.173 3.748 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.316 -0.255 2.759 1.00 0.00 H new ATOM 329 N ALA A 20 5.621 -0.317 1.061 1.00 0.00 N ATOM 330 CA ALA A 20 6.668 -1.216 0.483 1.00 0.00 C ATOM 331 C ALA A 20 7.836 -0.380 -0.059 1.00 0.00 C ATOM 332 O ALA A 20 8.988 -0.739 0.094 1.00 0.00 O ATOM 333 CB ALA A 20 5.969 -1.967 -0.655 1.00 0.00 C ATOM 0 H ALA A 20 4.721 -0.338 0.581 1.00 0.00 H new ATOM 0 HA ALA A 20 7.081 -1.900 1.224 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.675 -2.648 -1.129 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.130 -2.536 -0.254 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.604 -1.252 -1.392 1.00 0.00 H new ATOM 339 N GLY A 21 7.542 0.740 -0.681 1.00 0.00 N ATOM 340 CA GLY A 21 8.628 1.613 -1.225 1.00 0.00 C ATOM 341 C GLY A 21 9.472 2.164 -0.069 1.00 0.00 C ATOM 342 O GLY A 21 10.678 2.278 -0.178 1.00 0.00 O ATOM 0 H GLY A 21 6.595 1.085 -0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.257 1.044 -1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.196 2.434 -1.797 1.00 0.00 H new ATOM 346 N VAL A 22 8.848 2.499 1.037 1.00 0.00 N ATOM 347 CA VAL A 22 9.614 3.036 2.208 1.00 0.00 C ATOM 348 C VAL A 22 10.633 1.990 2.686 1.00 0.00 C ATOM 349 O VAL A 22 11.772 2.309 2.969 1.00 0.00 O ATOM 350 CB VAL A 22 8.560 3.311 3.293 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.247 3.747 4.590 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.620 4.426 2.824 1.00 0.00 C ATOM 0 H VAL A 22 7.841 2.424 1.179 1.00 0.00 H new ATOM 0 HA VAL A 22 10.174 3.938 1.961 1.00 0.00 H new ATOM 0 HB VAL A 22 7.991 2.399 3.473 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.494 3.940 5.354 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.915 2.956 4.931 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.822 4.655 4.410 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.873 4.620 3.594 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.195 5.333 2.639 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.122 4.119 1.904 1.00 0.00 H new ATOM 362 N GLY A 23 10.229 0.742 2.762 1.00 0.00 N ATOM 363 CA GLY A 23 11.170 -0.332 3.202 1.00 0.00 C ATOM 364 C GLY A 23 12.307 -0.460 2.184 1.00 0.00 C ATOM 365 O GLY A 23 13.462 -0.584 2.544 1.00 0.00 O ATOM 0 H GLY A 23 9.286 0.424 2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.574 -0.096 4.187 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.640 -1.280 3.293 1.00 0.00 H new ATOM 369 N ILE A 24 11.988 -0.418 0.911 1.00 0.00 N ATOM 370 CA ILE A 24 13.050 -0.523 -0.136 1.00 0.00 C ATOM 371 C ILE A 24 13.935 0.730 -0.105 1.00 0.00 C ATOM 372 O ILE A 24 15.128 0.651 -0.311 1.00 0.00 O ATOM 373 CB ILE A 24 12.299 -0.630 -1.472 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.559 -1.976 -1.545 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.288 -0.529 -2.639 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.560 -3.133 -1.445 1.00 0.00 C ATOM 0 H ILE A 24 11.038 -0.316 0.554 1.00 0.00 H new ATOM 0 HA ILE A 24 13.704 -1.381 0.021 1.00 0.00 H new ATOM 0 HB ILE A 24 11.579 0.186 -1.539 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.831 -2.044 -0.737 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.004 -2.045 -2.481 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.747 -0.606 -3.582 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.806 0.429 -2.595 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.015 -1.338 -2.571 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.026 -4.082 -1.498 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.271 -3.071 -2.268 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.095 -3.070 -0.498 1.00 0.00 H new ATOM 388 N TYR A 25 13.365 1.883 0.174 1.00 0.00 N ATOM 389 CA TYR A 25 14.197 3.126 0.240 1.00 0.00 C ATOM 390 C TYR A 25 15.231 2.993 1.365 1.00 0.00 C ATOM 391 O TYR A 25 16.289 3.590 1.320 1.00 0.00 O ATOM 392 CB TYR A 25 13.226 4.270 0.531 1.00 0.00 C ATOM 393 CG TYR A 25 13.888 5.579 0.172 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.775 6.088 -1.128 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.616 6.283 1.138 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.389 7.302 -1.460 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.229 7.496 0.806 1.00 0.00 C ATOM 398 CZ TYR A 25 15.115 8.005 -0.493 1.00 0.00 C ATOM 399 OH TYR A 25 15.720 9.201 -0.820 1.00 0.00 O ATOM 0 H TYR A 25 12.370 2.014 0.357 1.00 0.00 H new ATOM 0 HA TYR A 25 14.742 3.304 -0.687 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.309 4.141 -0.044 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.945 4.267 1.584 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.214 5.544 -1.874 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.705 5.890 2.140 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.302 7.695 -2.462 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.790 8.040 1.552 1.00 0.00 H new ATOM 0 HH TYR A 25 16.182 9.559 -0.034 1.00 0.00 H new ATOM 409 N LEU A 26 14.943 2.190 2.362 1.00 0.00 N ATOM 410 CA LEU A 26 15.922 1.986 3.469 1.00 0.00 C ATOM 411 C LEU A 26 16.998 0.992 3.005 1.00 0.00 C ATOM 412 O LEU A 26 18.108 0.992 3.499 1.00 0.00 O ATOM 413 CB LEU A 26 15.110 1.401 4.629 1.00 0.00 C ATOM 414 CG LEU A 26 14.295 2.512 5.297 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.997 1.927 5.859 1.00 0.00 C ATOM 416 CD2 LEU A 26 15.110 3.129 6.434 1.00 0.00 C ATOM 0 H LEU A 26 14.071 1.668 2.454 1.00 0.00 H new ATOM 0 HA LEU A 26 16.424 2.907 3.765 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.445 0.619 4.263 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.777 0.938 5.356 1.00 0.00 H new ATOM 0 HG LEU A 26 14.058 3.280 4.561 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.417 2.718 6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.415 1.488 5.049 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.233 1.158 6.595 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.530 3.920 6.910 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.348 2.361 7.170 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.034 3.547 6.034 1.00 0.00 H new ATOM 428 N LEU A 27 16.670 0.153 2.045 1.00 0.00 N ATOM 429 CA LEU A 27 17.660 -0.837 1.525 1.00 0.00 C ATOM 430 C LEU A 27 17.658 -0.852 -0.018 1.00 0.00 C ATOM 431 O LEU A 27 17.470 -1.894 -0.619 1.00 0.00 O ATOM 432 CB LEU A 27 17.175 -2.182 2.073 1.00 0.00 C ATOM 433 CG LEU A 27 18.356 -3.153 2.170 1.00 0.00 C ATOM 434 CD1 LEU A 27 19.028 -3.005 3.537 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.855 -4.588 2.001 1.00 0.00 C ATOM 0 H LEU A 27 15.753 0.116 1.601 1.00 0.00 H new ATOM 0 HA LEU A 27 18.680 -0.603 1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.723 -2.044 3.055 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.404 -2.595 1.422 1.00 0.00 H new ATOM 0 HG LEU A 27 19.076 -2.926 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.868 -3.696 3.606 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.388 -1.983 3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.307 -3.231 4.323 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.696 -5.278 2.070 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.133 -4.816 2.785 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.378 -4.694 1.027 1.00 0.00 H new ATOM 447 N PRO A 28 17.865 0.302 -0.621 1.00 0.00 N ATOM 448 CA PRO A 28 17.885 0.398 -2.095 1.00 0.00 C ATOM 449 C PRO A 28 19.308 0.195 -2.641 1.00 0.00 C ATOM 450 O PRO A 28 19.494 -0.145 -3.793 1.00 0.00 O ATOM 451 CB PRO A 28 17.385 1.817 -2.349 1.00 0.00 C ATOM 452 CG PRO A 28 17.690 2.595 -1.097 1.00 0.00 C ATOM 453 CD PRO A 28 18.095 1.616 -0.014 1.00 0.00 C ATOM 0 HA PRO A 28 17.279 -0.362 -2.589 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.883 2.257 -3.213 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.316 1.822 -2.561 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.491 3.311 -1.281 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.817 3.168 -0.784 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.139 1.746 0.272 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.498 1.749 0.888 1.00 0.00 H new ATOM 461 N ASN A 29 20.311 0.396 -1.819 1.00 0.00 N ATOM 462 CA ASN A 29 21.719 0.208 -2.282 1.00 0.00 C ATOM 463 C ASN A 29 22.159 -1.245 -2.054 1.00 0.00 C ATOM 464 O ASN A 29 22.877 -1.814 -2.852 1.00 0.00 O ATOM 465 CB ASN A 29 22.551 1.165 -1.425 1.00 0.00 C ATOM 466 CG ASN A 29 23.833 1.538 -2.173 1.00 0.00 C ATOM 467 OD1 ASN A 29 24.900 1.060 -1.846 1.00 0.00 O ATOM 468 ND2 ASN A 29 23.774 2.378 -3.170 1.00 0.00 N ATOM 0 H ASN A 29 20.213 0.683 -0.845 1.00 0.00 H new ATOM 0 HA ASN A 29 21.836 0.412 -3.346 1.00 0.00 H new ATOM 0 HB2 ASN A 29 21.975 2.062 -1.200 1.00 0.00 H new ATOM 0 HB3 ASN A 29 22.797 0.696 -0.472 1.00 0.00 H new ATOM 0 HD21 ASN A 29 24.624 2.632 -3.674 1.00 0.00 H new ATOM 0 HD22 ASN A 29 22.878 2.780 -3.446 1.00 0.00 H new ATOM 475 N ARG A 30 21.726 -1.845 -0.970 1.00 0.00 N ATOM 476 CA ARG A 30 22.108 -3.260 -0.684 1.00 0.00 C ATOM 477 C ARG A 30 20.962 -4.206 -1.066 1.00 0.00 C ATOM 478 O ARG A 30 19.822 -3.883 -0.766 1.00 0.00 O ATOM 479 CB ARG A 30 22.365 -3.307 0.826 1.00 0.00 C ATOM 480 CG ARG A 30 23.284 -4.487 1.156 1.00 0.00 C ATOM 481 CD ARG A 30 23.002 -4.976 2.581 1.00 0.00 C ATOM 482 NE ARG A 30 22.439 -6.346 2.414 1.00 0.00 N ATOM 483 CZ ARG A 30 23.160 -7.393 2.719 1.00 0.00 C ATOM 484 NH1 ARG A 30 23.933 -7.936 1.814 1.00 0.00 N ATOM 485 NH2 ARG A 30 23.111 -7.893 3.926 1.00 0.00 N ATOM 486 OXT ARG A 30 21.244 -5.238 -1.651 1.00 0.00 O ATOM 0 H ARG A 30 21.123 -1.412 -0.271 1.00 0.00 H new ATOM 0 HA ARG A 30 22.982 -3.574 -1.254 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.822 -2.374 1.156 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.421 -3.407 1.362 1.00 0.00 H new ATOM 0 HG2 ARG A 30 23.123 -5.297 0.444 1.00 0.00 H new ATOM 0 HG3 ARG A 30 24.327 -4.185 1.064 1.00 0.00 H new ATOM 0 HD2 ARG A 30 23.913 -4.994 3.180 1.00 0.00 H new ATOM 0 HD3 ARG A 30 22.298 -4.319 3.092 1.00 0.00 H new ATOM 0 HE ARG A 30 21.490 -6.467 2.061 1.00 0.00 H new ATOM 0 HH11 ARG A 30 23.972 -7.542 0.874 1.00 0.00 H new ATOM 0 HH12 ARG A 30 24.497 -8.753 2.049 1.00 0.00 H new ATOM 0 HH21 ARG A 30 22.510 -7.466 4.631 1.00 0.00 H new ATOM 0 HH22 ARG A 30 23.674 -8.710 4.163 1.00 0.00 H new TER 500 ARG A 30