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 Set 1.1: A 1 HIS : no HD1:sc= 0.882 K(o=2.2,f=-7.3!) USER MOD Set 1.2: A 2 SER OG : rot 87:sc= 1.27 USER MOD Single : A 1 HIS N :NH3+ 135:sc= 0.066 (180deg=-0.286) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0238 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.00857 X(o=-0.0086,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -14.007 -18.603 9.312 1.00 0.00 N ATOM 2 CA HIS A 1 -13.916 -18.717 7.822 1.00 0.00 C ATOM 3 C HIS A 1 -14.815 -17.670 7.147 1.00 0.00 C ATOM 4 O HIS A 1 -15.656 -17.061 7.785 1.00 0.00 O ATOM 5 CB HIS A 1 -14.391 -20.141 7.484 1.00 0.00 C ATOM 6 CG HIS A 1 -15.841 -20.314 7.862 1.00 0.00 C ATOM 7 ND1 HIS A 1 -16.876 -19.943 7.017 1.00 0.00 N ATOM 8 CD2 HIS A 1 -16.440 -20.819 8.989 1.00 0.00 C ATOM 9 CE1 HIS A 1 -18.032 -20.227 7.645 1.00 0.00 C ATOM 10 NE2 HIS A 1 -17.824 -20.762 8.849 1.00 0.00 N ATOM 0 H1 HIS A 1 -14.106 -19.551 9.727 1.00 0.00 H new ATOM 0 H2 HIS A 1 -13.144 -18.153 9.679 1.00 0.00 H new ATOM 0 H3 HIS A 1 -14.834 -18.026 9.566 1.00 0.00 H new ATOM 0 HA HIS A 1 -12.902 -18.539 7.465 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -14.261 -20.332 6.419 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -13.780 -20.871 8.015 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -15.917 -21.202 9.853 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -19.010 -20.044 7.225 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -18.528 -21.064 9.523 1.00 0.00 H new ATOM 17 N SER A 2 -14.638 -17.461 5.861 1.00 0.00 N ATOM 18 CA SER A 2 -15.474 -16.459 5.116 1.00 0.00 C ATOM 19 C SER A 2 -15.426 -15.086 5.807 1.00 0.00 C ATOM 20 O SER A 2 -16.438 -14.432 5.978 1.00 0.00 O ATOM 21 CB SER A 2 -16.898 -17.027 5.131 1.00 0.00 C ATOM 22 OG SER A 2 -16.871 -18.388 4.717 1.00 0.00 O ATOM 0 H SER A 2 -13.945 -17.945 5.291 1.00 0.00 H new ATOM 0 HA SER A 2 -15.111 -16.305 4.100 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.321 -16.949 6.132 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.539 -16.447 4.468 1.00 0.00 H new ATOM 0 HG SER A 2 -16.694 -18.962 5.491 1.00 0.00 H new ATOM 28 N VAL A 3 -14.255 -14.645 6.203 1.00 0.00 N ATOM 29 CA VAL A 3 -14.138 -13.315 6.882 1.00 0.00 C ATOM 30 C VAL A 3 -13.233 -12.367 6.075 1.00 0.00 C ATOM 31 O VAL A 3 -12.675 -11.425 6.608 1.00 0.00 O ATOM 32 CB VAL A 3 -13.532 -13.634 8.256 1.00 0.00 C ATOM 33 CG1 VAL A 3 -12.025 -13.892 8.128 1.00 0.00 C ATOM 34 CG2 VAL A 3 -13.770 -12.457 9.209 1.00 0.00 C ATOM 0 H VAL A 3 -13.376 -15.149 6.085 1.00 0.00 H new ATOM 0 HA VAL A 3 -15.098 -12.806 6.970 1.00 0.00 H new ATOM 0 HB VAL A 3 -14.011 -14.529 8.652 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.610 -14.117 9.110 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.856 -14.737 7.461 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.537 -13.006 7.722 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.339 -12.685 10.184 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.299 -11.561 8.805 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.841 -12.287 9.317 1.00 0.00 H new ATOM 44 N SER A 4 -13.085 -12.610 4.796 1.00 0.00 N ATOM 45 CA SER A 4 -12.218 -11.728 3.953 1.00 0.00 C ATOM 46 C SER A 4 -13.061 -10.780 3.089 1.00 0.00 C ATOM 47 O SER A 4 -12.554 -9.829 2.527 1.00 0.00 O ATOM 48 CB SER A 4 -11.423 -12.688 3.069 1.00 0.00 C ATOM 49 OG SER A 4 -10.148 -12.125 2.787 1.00 0.00 O ATOM 0 H SER A 4 -13.528 -13.382 4.298 1.00 0.00 H new ATOM 0 HA SER A 4 -11.575 -11.094 4.564 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.306 -13.649 3.570 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.963 -12.877 2.141 1.00 0.00 H new ATOM 0 HG SER A 4 -9.636 -12.740 2.221 1.00 0.00 H new ATOM 55 N HIS A 5 -14.339 -11.033 2.976 1.00 0.00 N ATOM 56 CA HIS A 5 -15.215 -10.149 2.143 1.00 0.00 C ATOM 57 C HIS A 5 -16.003 -9.169 3.027 1.00 0.00 C ATOM 58 O HIS A 5 -17.172 -8.915 2.798 1.00 0.00 O ATOM 59 CB HIS A 5 -16.165 -11.106 1.416 1.00 0.00 C ATOM 60 CG HIS A 5 -15.505 -11.614 0.162 1.00 0.00 C ATOM 61 ND1 HIS A 5 -14.458 -12.523 0.192 1.00 0.00 N ATOM 62 CD2 HIS A 5 -15.734 -11.350 -1.165 1.00 0.00 C ATOM 63 CE1 HIS A 5 -14.099 -12.769 -1.081 1.00 0.00 C ATOM 64 NE2 HIS A 5 -14.844 -12.080 -1.949 1.00 0.00 N ATOM 0 H HIS A 5 -14.817 -11.815 3.425 1.00 0.00 H new ATOM 0 HA HIS A 5 -14.636 -9.539 1.449 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -16.425 -11.941 2.067 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -17.095 -10.594 1.168 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -16.490 -10.678 -1.544 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -13.304 -13.442 -1.366 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -14.776 -12.087 -2.967 1.00 0.00 H new ATOM 72 N ALA A 6 -15.371 -8.610 4.030 1.00 0.00 N ATOM 73 CA ALA A 6 -16.078 -7.642 4.926 1.00 0.00 C ATOM 74 C ALA A 6 -15.271 -6.340 5.069 1.00 0.00 C ATOM 75 O ALA A 6 -15.439 -5.603 6.025 1.00 0.00 O ATOM 76 CB ALA A 6 -16.184 -8.359 6.274 1.00 0.00 C ATOM 0 H ALA A 6 -14.394 -8.783 4.267 1.00 0.00 H new ATOM 0 HA ALA A 6 -17.054 -7.359 4.532 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -16.693 -7.714 6.990 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -16.750 -9.282 6.151 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -15.185 -8.592 6.642 1.00 0.00 H new ATOM 82 N ARG A 7 -14.399 -6.051 4.132 1.00 0.00 N ATOM 83 CA ARG A 7 -13.583 -4.800 4.214 1.00 0.00 C ATOM 84 C ARG A 7 -13.355 -4.225 2.808 1.00 0.00 C ATOM 85 O ARG A 7 -13.315 -4.958 1.840 1.00 0.00 O ATOM 86 CB ARG A 7 -12.251 -5.232 4.843 1.00 0.00 C ATOM 87 CG ARG A 7 -12.124 -4.632 6.248 1.00 0.00 C ATOM 88 CD ARG A 7 -12.597 -5.650 7.295 1.00 0.00 C ATOM 89 NE ARG A 7 -11.508 -6.668 7.377 1.00 0.00 N ATOM 90 CZ ARG A 7 -11.769 -7.871 7.812 1.00 0.00 C ATOM 91 NH1 ARG A 7 -12.364 -8.730 7.027 1.00 0.00 N ATOM 92 NH2 ARG A 7 -11.436 -8.210 9.032 1.00 0.00 N ATOM 0 H ARG A 7 -14.218 -6.630 3.312 1.00 0.00 H new ATOM 0 HA ARG A 7 -14.075 -4.023 4.800 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -12.198 -6.319 4.895 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -11.420 -4.902 4.220 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -11.088 -4.353 6.441 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -12.718 -3.721 6.319 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -12.762 -5.173 8.261 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -13.541 -6.107 7.000 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.559 -6.423 7.093 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.623 -8.460 6.078 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.570 -9.671 7.363 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.974 -7.535 9.641 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.639 -9.149 9.374 1.00 0.00 H new ATOM 106 N PRO A 8 -13.217 -2.920 2.743 1.00 0.00 N ATOM 107 CA PRO A 8 -12.997 -2.243 1.439 1.00 0.00 C ATOM 108 C PRO A 8 -11.577 -2.508 0.910 1.00 0.00 C ATOM 109 O PRO A 8 -11.406 -3.154 -0.106 1.00 0.00 O ATOM 110 CB PRO A 8 -13.214 -0.764 1.761 1.00 0.00 C ATOM 111 CG PRO A 8 -12.943 -0.633 3.227 1.00 0.00 C ATOM 112 CD PRO A 8 -13.252 -1.966 3.862 1.00 0.00 C ATOM 0 HA PRO A 8 -13.664 -2.600 0.655 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.542 -0.133 1.179 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -14.231 -0.454 1.520 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.903 -0.356 3.402 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -13.560 0.153 3.663 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.518 -2.222 4.626 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -14.228 -1.958 4.348 1.00 0.00 H new ATOM 120 N ARG A 9 -10.564 -2.012 1.588 1.00 0.00 N ATOM 121 CA ARG A 9 -9.147 -2.225 1.136 1.00 0.00 C ATOM 122 C ARG A 9 -8.931 -1.737 -0.311 1.00 0.00 C ATOM 123 O ARG A 9 -7.995 -2.146 -0.971 1.00 0.00 O ATOM 124 CB ARG A 9 -8.911 -3.738 1.239 1.00 0.00 C ATOM 125 CG ARG A 9 -8.297 -4.066 2.602 1.00 0.00 C ATOM 126 CD ARG A 9 -8.492 -5.556 2.911 1.00 0.00 C ATOM 127 NE ARG A 9 -7.433 -6.261 2.130 1.00 0.00 N ATOM 128 CZ ARG A 9 -6.190 -6.232 2.532 1.00 0.00 C ATOM 129 NH1 ARG A 9 -5.829 -6.914 3.588 1.00 0.00 N ATOM 130 NH2 ARG A 9 -5.311 -5.519 1.878 1.00 0.00 N ATOM 0 H ARG A 9 -10.660 -1.464 2.443 1.00 0.00 H new ATOM 0 HA ARG A 9 -8.448 -1.657 1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.852 -4.273 1.114 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -8.247 -4.069 0.440 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.235 -3.821 2.602 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.764 -3.459 3.378 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.391 -5.753 3.978 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.487 -5.892 2.618 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.681 -6.767 1.280 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.518 -7.468 4.097 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.859 -6.892 3.902 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.596 -4.987 1.056 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.340 -5.495 2.190 1.00 0.00 H new ATOM 144 N TRP A 10 -9.774 -0.855 -0.801 1.00 0.00 N ATOM 145 CA TRP A 10 -9.593 -0.336 -2.194 1.00 0.00 C ATOM 146 C TRP A 10 -8.906 1.036 -2.151 1.00 0.00 C ATOM 147 O TRP A 10 -8.127 1.377 -3.023 1.00 0.00 O ATOM 148 CB TRP A 10 -11.009 -0.251 -2.800 1.00 0.00 C ATOM 149 CG TRP A 10 -11.759 0.928 -2.254 1.00 0.00 C ATOM 150 CD1 TRP A 10 -12.648 0.879 -1.235 1.00 0.00 C ATOM 151 CD2 TRP A 10 -11.711 2.320 -2.686 1.00 0.00 C ATOM 152 NE1 TRP A 10 -13.143 2.152 -1.011 1.00 0.00 N ATOM 153 CE2 TRP A 10 -12.597 3.074 -1.880 1.00 0.00 C ATOM 154 CE3 TRP A 10 -10.990 2.995 -3.688 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -12.760 4.447 -2.060 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -11.153 4.378 -3.873 1.00 0.00 C ATOM 157 CH2 TRP A 10 -12.037 5.102 -3.061 1.00 0.00 C ATOM 0 H TRP A 10 -10.575 -0.475 -0.298 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.959 -0.982 -2.801 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.940 -0.171 -3.885 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.557 -1.168 -2.582 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.926 -0.009 -0.686 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.828 2.381 -0.291 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.307 2.446 -4.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.440 5.001 -1.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -10.594 4.886 -4.645 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -12.159 6.165 -3.209 1.00 0.00 H new ATOM 168 N PHE A 11 -9.175 1.815 -1.130 1.00 0.00 N ATOM 169 CA PHE A 11 -8.527 3.155 -1.008 1.00 0.00 C ATOM 170 C PHE A 11 -7.156 3.014 -0.327 1.00 0.00 C ATOM 171 O PHE A 11 -6.352 3.925 -0.344 1.00 0.00 O ATOM 172 CB PHE A 11 -9.481 3.979 -0.137 1.00 0.00 C ATOM 173 CG PHE A 11 -8.998 5.410 -0.058 1.00 0.00 C ATOM 174 CD1 PHE A 11 -9.345 6.324 -1.061 1.00 0.00 C ATOM 175 CD2 PHE A 11 -8.204 5.821 1.019 1.00 0.00 C ATOM 176 CE1 PHE A 11 -8.896 7.648 -0.986 1.00 0.00 C ATOM 177 CE2 PHE A 11 -7.755 7.144 1.093 1.00 0.00 C ATOM 178 CZ PHE A 11 -8.101 8.059 0.091 1.00 0.00 C ATOM 0 H PHE A 11 -9.818 1.577 -0.375 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.355 3.625 -1.976 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.487 3.948 -0.555 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.538 3.549 0.863 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -9.958 6.008 -1.892 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.938 5.117 1.793 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -9.163 8.353 -1.759 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.141 7.460 1.924 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.755 9.080 0.149 1.00 0.00 H new ATOM 188 N TRP A 12 -6.885 1.877 0.276 1.00 0.00 N ATOM 189 CA TRP A 12 -5.570 1.682 0.961 1.00 0.00 C ATOM 190 C TRP A 12 -4.636 0.787 0.132 1.00 0.00 C ATOM 191 O TRP A 12 -3.570 0.414 0.586 1.00 0.00 O ATOM 192 CB TRP A 12 -5.916 1.011 2.294 1.00 0.00 C ATOM 193 CG TRP A 12 -6.735 1.948 3.129 1.00 0.00 C ATOM 194 CD1 TRP A 12 -7.933 1.649 3.679 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.440 3.324 3.510 1.00 0.00 C ATOM 196 NE1 TRP A 12 -8.393 2.753 4.373 1.00 0.00 N ATOM 197 CE2 TRP A 12 -7.508 3.810 4.299 1.00 0.00 C ATOM 198 CE3 TRP A 12 -5.361 4.188 3.250 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -7.506 5.108 4.813 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -5.355 5.495 3.765 1.00 0.00 C ATOM 201 CH2 TRP A 12 -6.427 5.954 4.545 1.00 0.00 C ATOM 0 H TRP A 12 -7.519 1.079 0.322 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.043 2.626 1.096 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.469 0.088 2.116 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.003 0.739 2.824 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.447 0.703 3.591 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.279 2.783 4.878 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.531 3.844 2.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.333 5.456 5.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.521 6.150 3.559 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -6.418 6.960 4.938 1.00 0.00 H new ATOM 212 N PHE A 13 -5.012 0.450 -1.079 1.00 0.00 N ATOM 213 CA PHE A 13 -4.124 -0.408 -1.927 1.00 0.00 C ATOM 214 C PHE A 13 -2.883 0.385 -2.331 1.00 0.00 C ATOM 215 O PHE A 13 -1.765 -0.073 -2.185 1.00 0.00 O ATOM 216 CB PHE A 13 -4.962 -0.782 -3.155 1.00 0.00 C ATOM 217 CG PHE A 13 -4.127 -1.604 -4.110 1.00 0.00 C ATOM 218 CD1 PHE A 13 -4.085 -2.998 -3.983 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.392 -0.971 -5.121 1.00 0.00 C ATOM 220 CE1 PHE A 13 -3.310 -3.758 -4.866 1.00 0.00 C ATOM 221 CE2 PHE A 13 -2.617 -1.732 -6.004 1.00 0.00 C ATOM 222 CZ PHE A 13 -2.576 -3.125 -5.877 1.00 0.00 C ATOM 0 H PHE A 13 -5.891 0.730 -1.515 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.781 -1.299 -1.402 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.843 -1.346 -2.848 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.319 0.120 -3.652 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.651 -3.486 -3.203 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.423 0.104 -5.219 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.278 -4.833 -4.768 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.051 -1.244 -6.783 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.978 -3.712 -6.559 1.00 0.00 H new ATOM 232 N SER A 14 -3.080 1.582 -2.813 1.00 0.00 N ATOM 233 CA SER A 14 -1.921 2.440 -3.205 1.00 0.00 C ATOM 234 C SER A 14 -1.083 2.746 -1.963 1.00 0.00 C ATOM 235 O SER A 14 0.128 2.840 -2.021 1.00 0.00 O ATOM 236 CB SER A 14 -2.527 3.721 -3.786 1.00 0.00 C ATOM 237 OG SER A 14 -3.544 4.205 -2.915 1.00 0.00 O ATOM 0 H SER A 14 -3.997 2.006 -2.953 1.00 0.00 H new ATOM 0 HA SER A 14 -1.269 1.956 -3.932 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.752 4.477 -3.913 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.944 3.523 -4.774 1.00 0.00 H new ATOM 0 HG SER A 14 -3.930 5.026 -3.287 1.00 0.00 H new ATOM 243 N LEU A 15 -1.733 2.869 -0.835 1.00 0.00 N ATOM 244 CA LEU A 15 -1.004 3.136 0.441 1.00 0.00 C ATOM 245 C LEU A 15 -0.106 1.937 0.768 1.00 0.00 C ATOM 246 O LEU A 15 1.033 2.095 1.162 1.00 0.00 O ATOM 247 CB LEU A 15 -2.100 3.298 1.505 1.00 0.00 C ATOM 248 CG LEU A 15 -1.786 4.495 2.409 1.00 0.00 C ATOM 249 CD1 LEU A 15 -0.397 4.326 3.032 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.823 5.786 1.584 1.00 0.00 C ATOM 0 H LEU A 15 -2.746 2.795 -0.742 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.368 4.019 0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.067 3.441 1.023 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.173 2.390 2.104 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.531 4.549 3.202 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.180 5.180 3.673 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.373 3.412 3.625 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.351 4.266 2.242 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.600 6.636 2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.081 5.730 0.787 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.814 5.911 1.149 1.00 0.00 H new ATOM 262 N LEU A 16 -0.613 0.739 0.583 1.00 0.00 N ATOM 263 CA LEU A 16 0.205 -0.483 0.857 1.00 0.00 C ATOM 264 C LEU A 16 1.401 -0.527 -0.093 1.00 0.00 C ATOM 265 O LEU A 16 2.508 -0.851 0.299 1.00 0.00 O ATOM 266 CB LEU A 16 -0.743 -1.663 0.603 1.00 0.00 C ATOM 267 CG LEU A 16 -0.196 -2.923 1.285 1.00 0.00 C ATOM 268 CD1 LEU A 16 -1.360 -3.791 1.767 1.00 0.00 C ATOM 269 CD2 LEU A 16 0.653 -3.717 0.287 1.00 0.00 C ATOM 0 H LEU A 16 -1.561 0.557 0.253 1.00 0.00 H new ATOM 0 HA LEU A 16 0.604 -0.503 1.871 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.737 -1.433 0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.847 -1.834 -0.468 1.00 0.00 H new ATOM 0 HG LEU A 16 0.419 -2.635 2.138 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.970 -4.686 2.251 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.964 -3.227 2.478 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.976 -4.079 0.915 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.042 -4.613 0.772 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.038 -4.004 -0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.484 -3.100 -0.056 1.00 0.00 H new ATOM 281 N LEU A 17 1.184 -0.179 -1.332 1.00 0.00 N ATOM 282 CA LEU A 17 2.302 -0.164 -2.324 1.00 0.00 C ATOM 283 C LEU A 17 3.355 0.855 -1.885 1.00 0.00 C ATOM 284 O LEU A 17 4.546 0.646 -2.030 1.00 0.00 O ATOM 285 CB LEU A 17 1.659 0.252 -3.651 1.00 0.00 C ATOM 286 CG LEU A 17 2.495 -0.277 -4.821 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.567 -0.754 -5.940 1.00 0.00 C ATOM 288 CD2 LEU A 17 3.396 0.843 -5.349 1.00 0.00 C ATOM 0 H LEU A 17 0.275 0.098 -1.704 1.00 0.00 H new ATOM 0 HA LEU A 17 2.801 -1.129 -2.412 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.643 -0.139 -3.712 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.586 1.338 -3.706 1.00 0.00 H new ATOM 0 HG LEU A 17 3.109 -1.110 -4.480 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.163 -1.130 -6.772 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.924 -1.550 -5.565 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.952 0.078 -6.282 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.992 0.469 -6.182 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.780 1.676 -5.689 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.058 1.183 -4.553 1.00 0.00 H new ATOM 300 N LEU A 18 2.907 1.948 -1.324 1.00 0.00 N ATOM 301 CA LEU A 18 3.849 2.998 -0.836 1.00 0.00 C ATOM 302 C LEU A 18 4.618 2.477 0.381 1.00 0.00 C ATOM 303 O LEU A 18 5.791 2.752 0.552 1.00 0.00 O ATOM 304 CB LEU A 18 2.962 4.190 -0.453 1.00 0.00 C ATOM 305 CG LEU A 18 3.721 5.498 -0.695 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.722 6.627 -0.958 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.560 5.839 0.540 1.00 0.00 C ATOM 0 H LEU A 18 1.919 2.160 -1.182 1.00 0.00 H new ATOM 0 HA LEU A 18 4.588 3.277 -1.587 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.045 4.177 -1.041 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.670 4.116 0.595 1.00 0.00 H new ATOM 0 HG LEU A 18 4.376 5.382 -1.559 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.262 7.558 -1.130 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.124 6.386 -1.837 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.067 6.742 -0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.100 6.770 0.367 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.906 5.954 1.404 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.272 5.036 0.729 1.00 0.00 H new ATOM 319 N ALA A 19 3.963 1.710 1.215 1.00 0.00 N ATOM 320 CA ALA A 19 4.643 1.141 2.421 1.00 0.00 C ATOM 321 C ALA A 19 5.779 0.209 1.982 1.00 0.00 C ATOM 322 O ALA A 19 6.858 0.219 2.548 1.00 0.00 O ATOM 323 CB ALA A 19 3.559 0.358 3.166 1.00 0.00 C ATOM 0 H ALA A 19 2.982 1.451 1.113 1.00 0.00 H new ATOM 0 HA ALA A 19 5.083 1.913 3.053 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.985 -0.089 4.064 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.750 1.033 3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.169 -0.428 2.520 1.00 0.00 H new ATOM 329 N ALA A 20 5.545 -0.586 0.963 1.00 0.00 N ATOM 330 CA ALA A 20 6.610 -1.509 0.464 1.00 0.00 C ATOM 331 C ALA A 20 7.794 -0.691 -0.069 1.00 0.00 C ATOM 332 O ALA A 20 8.941 -1.042 0.133 1.00 0.00 O ATOM 333 CB ALA A 20 5.954 -2.310 -0.664 1.00 0.00 C ATOM 0 H ALA A 20 4.661 -0.634 0.457 1.00 0.00 H new ATOM 0 HA ALA A 20 6.995 -2.163 1.246 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.677 -3.011 -1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.100 -2.861 -0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.617 -1.629 -1.446 1.00 0.00 H new ATOM 339 N GLY A 21 7.517 0.406 -0.738 1.00 0.00 N ATOM 340 CA GLY A 21 8.614 1.265 -1.276 1.00 0.00 C ATOM 341 C GLY A 21 9.409 1.870 -0.113 1.00 0.00 C ATOM 342 O GLY A 21 10.616 1.999 -0.183 1.00 0.00 O ATOM 0 H GLY A 21 6.574 0.741 -0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.273 0.675 -1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.198 2.058 -1.897 1.00 0.00 H new ATOM 346 N VAL A 22 8.743 2.230 0.961 1.00 0.00 N ATOM 347 CA VAL A 22 9.464 2.815 2.140 1.00 0.00 C ATOM 348 C VAL A 22 10.468 1.791 2.689 1.00 0.00 C ATOM 349 O VAL A 22 11.583 2.130 3.038 1.00 0.00 O ATOM 350 CB VAL A 22 8.372 3.121 3.176 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.012 3.615 4.477 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.438 4.207 2.633 1.00 0.00 C ATOM 0 H VAL A 22 7.733 2.144 1.072 1.00 0.00 H new ATOM 0 HA VAL A 22 10.027 3.712 1.882 1.00 0.00 H new ATOM 0 HB VAL A 22 7.805 2.211 3.372 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.232 3.830 5.207 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.676 2.845 4.871 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.584 4.521 4.280 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.664 4.423 3.369 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.011 5.113 2.433 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.974 3.860 1.710 1.00 0.00 H new ATOM 362 N GLY A 23 10.081 0.537 2.751 1.00 0.00 N ATOM 363 CA GLY A 23 11.009 -0.518 3.259 1.00 0.00 C ATOM 364 C GLY A 23 12.201 -0.642 2.304 1.00 0.00 C ATOM 365 O GLY A 23 13.339 -0.690 2.728 1.00 0.00 O ATOM 0 H GLY A 23 9.160 0.201 2.470 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.355 -0.263 4.261 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.488 -1.472 3.335 1.00 0.00 H new ATOM 369 N ILE A 24 11.947 -0.680 1.017 1.00 0.00 N ATOM 370 CA ILE A 24 13.067 -0.785 0.027 1.00 0.00 C ATOM 371 C ILE A 24 13.888 0.511 0.032 1.00 0.00 C ATOM 372 O ILE A 24 15.088 0.487 -0.162 1.00 0.00 O ATOM 373 CB ILE A 24 12.397 -0.998 -1.337 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.619 -2.320 -1.332 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.466 -1.047 -2.434 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.511 -2.265 -2.387 1.00 0.00 C ATOM 0 H ILE A 24 11.013 -0.643 0.609 1.00 0.00 H new ATOM 0 HA ILE A 24 13.750 -1.601 0.264 1.00 0.00 H new ATOM 0 HB ILE A 24 11.712 -0.173 -1.530 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.293 -3.151 -1.540 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.189 -2.497 -0.346 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.988 -1.198 -3.402 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.019 -0.108 -2.445 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.153 -1.870 -2.236 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.958 -3.204 -2.383 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.832 -1.443 -2.159 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.953 -2.108 -3.371 1.00 0.00 H new ATOM 388 N TYR A 25 13.256 1.641 0.269 1.00 0.00 N ATOM 389 CA TYR A 25 14.017 2.929 0.306 1.00 0.00 C ATOM 390 C TYR A 25 15.075 2.877 1.418 1.00 0.00 C ATOM 391 O TYR A 25 16.071 3.572 1.369 1.00 0.00 O ATOM 392 CB TYR A 25 12.983 4.018 0.598 1.00 0.00 C ATOM 393 CG TYR A 25 13.624 5.372 0.410 1.00 0.00 C ATOM 394 CD1 TYR A 25 13.657 5.960 -0.861 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.190 6.037 1.504 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.257 7.213 -1.035 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.788 7.290 1.330 1.00 0.00 C ATOM 398 CZ TYR A 25 14.821 7.878 0.060 1.00 0.00 C ATOM 399 OH TYR A 25 15.412 9.113 -0.112 1.00 0.00 O ATOM 0 H TYR A 25 12.253 1.724 0.437 1.00 0.00 H new ATOM 0 HA TYR A 25 14.539 3.121 -0.631 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.127 3.912 -0.068 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.609 3.917 1.617 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.220 5.448 -1.705 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.165 5.582 2.483 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.285 7.667 -2.015 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.224 7.803 2.175 1.00 0.00 H new ATOM 0 HH TYR A 25 15.752 9.435 0.749 1.00 0.00 H new ATOM 409 N LEU A 26 14.875 2.040 2.409 1.00 0.00 N ATOM 410 CA LEU A 26 15.880 1.917 3.505 1.00 0.00 C ATOM 411 C LEU A 26 17.029 1.002 3.052 1.00 0.00 C ATOM 412 O LEU A 26 18.098 1.006 3.629 1.00 0.00 O ATOM 413 CB LEU A 26 15.123 1.290 4.682 1.00 0.00 C ATOM 414 CG LEU A 26 14.143 2.312 5.269 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.954 1.579 5.892 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.853 3.140 6.344 1.00 0.00 C ATOM 0 H LEU A 26 14.057 1.438 2.503 1.00 0.00 H new ATOM 0 HA LEU A 26 16.317 2.877 3.778 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.583 0.404 4.349 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.827 0.965 5.448 1.00 0.00 H new ATOM 0 HG LEU A 26 13.788 2.972 4.477 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.257 2.305 6.310 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.449 0.989 5.127 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.308 0.919 6.684 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.157 3.867 6.762 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.208 2.480 7.136 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.700 3.663 5.900 1.00 0.00 H new ATOM 428 N LEU A 27 16.816 0.221 2.011 1.00 0.00 N ATOM 429 CA LEU A 27 17.891 -0.690 1.509 1.00 0.00 C ATOM 430 C LEU A 27 17.960 -0.668 -0.037 1.00 0.00 C ATOM 431 O LEU A 27 17.944 -1.713 -0.663 1.00 0.00 O ATOM 432 CB LEU A 27 17.470 -2.077 2.002 1.00 0.00 C ATOM 433 CG LEU A 27 18.684 -3.012 2.004 1.00 0.00 C ATOM 434 CD1 LEU A 27 19.333 -3.006 3.389 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.237 -4.435 1.658 1.00 0.00 C ATOM 0 H LEU A 27 15.940 0.179 1.490 1.00 0.00 H new ATOM 0 HA LEU A 27 18.879 -0.396 1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.052 -2.006 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.688 -2.481 1.359 1.00 0.00 H new ATOM 0 HG LEU A 27 19.405 -2.667 1.263 1.00 0.00 H new ATOM 0 HD11 LEU A 27 20.196 -3.671 3.389 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.655 -1.994 3.636 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.611 -3.348 4.131 1.00 0.00 H new ATOM 0 HD21 LEU A 27 19.102 -5.099 1.660 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.514 -4.779 2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.777 -4.442 0.670 1.00 0.00 H new ATOM 447 N PRO A 28 18.036 0.516 -0.612 1.00 0.00 N ATOM 448 CA PRO A 28 18.104 0.643 -2.085 1.00 0.00 C ATOM 449 C PRO A 28 19.563 0.644 -2.573 1.00 0.00 C ATOM 450 O PRO A 28 19.834 0.361 -3.725 1.00 0.00 O ATOM 451 CB PRO A 28 17.435 1.990 -2.340 1.00 0.00 C ATOM 452 CG PRO A 28 17.588 2.777 -1.066 1.00 0.00 C ATOM 453 CD PRO A 28 18.064 1.836 0.021 1.00 0.00 C ATOM 0 HA PRO A 28 17.625 -0.181 -2.613 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.905 2.507 -3.177 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.383 1.861 -2.595 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.302 3.589 -1.205 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.638 3.232 -0.785 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.067 2.094 0.361 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.412 1.873 0.894 1.00 0.00 H new ATOM 461 N ASN A 29 20.499 0.959 -1.709 1.00 0.00 N ATOM 462 CA ASN A 29 21.936 0.978 -2.124 1.00 0.00 C ATOM 463 C ASN A 29 22.576 -0.401 -1.904 1.00 0.00 C ATOM 464 O ASN A 29 23.385 -0.845 -2.695 1.00 0.00 O ATOM 465 CB ASN A 29 22.594 2.028 -1.223 1.00 0.00 C ATOM 466 CG ASN A 29 23.954 2.421 -1.804 1.00 0.00 C ATOM 467 OD1 ASN A 29 24.066 3.410 -2.500 1.00 0.00 O ATOM 468 ND2 ASN A 29 25.000 1.685 -1.546 1.00 0.00 N ATOM 0 H ASN A 29 20.328 1.204 -0.734 1.00 0.00 H new ATOM 0 HA ASN A 29 22.056 1.214 -3.181 1.00 0.00 H new ATOM 0 HB2 ASN A 29 21.954 2.906 -1.143 1.00 0.00 H new ATOM 0 HB3 ASN A 29 22.718 1.631 -0.215 1.00 0.00 H new ATOM 0 HD21 ASN A 29 25.910 1.941 -1.929 1.00 0.00 H new ATOM 0 HD22 ASN A 29 24.907 0.854 -0.962 1.00 0.00 H new ATOM 475 N ARG A 30 22.218 -1.075 -0.837 1.00 0.00 N ATOM 476 CA ARG A 30 22.803 -2.424 -0.565 1.00 0.00 C ATOM 477 C ARG A 30 21.920 -3.520 -1.178 1.00 0.00 C ATOM 478 O ARG A 30 20.748 -3.575 -0.836 1.00 0.00 O ATOM 479 CB ARG A 30 22.834 -2.542 0.963 1.00 0.00 C ATOM 480 CG ARG A 30 23.664 -3.763 1.368 1.00 0.00 C ATOM 481 CD ARG A 30 25.150 -3.393 1.379 1.00 0.00 C ATOM 482 NE ARG A 30 25.871 -4.696 1.438 1.00 0.00 N ATOM 483 CZ ARG A 30 26.346 -5.130 2.574 1.00 0.00 C ATOM 484 NH1 ARG A 30 25.578 -5.809 3.385 1.00 0.00 N ATOM 485 NH2 ARG A 30 27.588 -4.880 2.899 1.00 0.00 N ATOM 486 OXT ARG A 30 22.433 -4.283 -1.979 1.00 0.00 O ATOM 0 H ARG A 30 21.546 -0.748 -0.143 1.00 0.00 H new ATOM 0 HA ARG A 30 23.795 -2.541 -1.001 1.00 0.00 H new ATOM 0 HB2 ARG A 30 23.261 -1.639 1.399 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.820 -2.634 1.351 1.00 0.00 H new ATOM 0 HG2 ARG A 30 23.358 -4.112 2.354 1.00 0.00 H new ATOM 0 HG3 ARG A 30 23.488 -4.582 0.671 1.00 0.00 H new ATOM 0 HD2 ARG A 30 25.423 -2.831 0.486 1.00 0.00 H new ATOM 0 HD3 ARG A 30 25.395 -2.767 2.237 1.00 0.00 H new ATOM 0 HE ARG A 30 25.993 -5.249 0.590 1.00 0.00 H new ATOM 0 HH11 ARG A 30 24.609 -5.999 3.130 1.00 0.00 H new ATOM 0 HH12 ARG A 30 25.948 -6.149 4.273 1.00 0.00 H new ATOM 0 HH21 ARG A 30 28.184 -4.347 2.265 1.00 0.00 H new ATOM 0 HH22 ARG A 30 27.961 -5.218 3.786 1.00 0.00 H new TER 500 ARG A 30