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=-0.000179 X(o=-0.00018,f=-0.004) USER MOD Single : A 1 HIS N :NH3+ -107:sc= 0.0535 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00644 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) USER MOD Single : A 14 SER OG : rot 180:sc= 0.06 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.158 X(o=0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -15.697 -5.332 17.028 1.00 0.00 N ATOM 2 CA HIS A 1 -15.339 -5.322 15.576 1.00 0.00 C ATOM 3 C HIS A 1 -15.823 -6.611 14.899 1.00 0.00 C ATOM 4 O HIS A 1 -15.928 -7.648 15.526 1.00 0.00 O ATOM 5 CB HIS A 1 -13.808 -5.239 15.535 1.00 0.00 C ATOM 6 CG HIS A 1 -13.369 -3.820 15.781 1.00 0.00 C ATOM 7 ND1 HIS A 1 -12.837 -3.410 16.994 1.00 0.00 N ATOM 8 CD2 HIS A 1 -13.380 -2.704 14.981 1.00 0.00 C ATOM 9 CE1 HIS A 1 -12.552 -2.100 16.890 1.00 0.00 C ATOM 10 NE2 HIS A 1 -12.863 -1.619 15.684 1.00 0.00 N ATOM 0 H1 HIS A 1 -16.477 -4.665 17.198 1.00 0.00 H new ATOM 0 H2 HIS A 1 -15.993 -6.289 17.306 1.00 0.00 H new ATOM 0 H3 HIS A 1 -14.870 -5.048 17.591 1.00 0.00 H new ATOM 0 HA HIS A 1 -15.804 -4.490 15.048 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -13.378 -5.898 16.289 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -13.442 -5.580 14.567 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -13.736 -2.673 13.962 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -12.123 -1.509 17.686 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -12.747 -0.662 15.350 1.00 0.00 H new ATOM 17 N SER A 2 -16.120 -6.550 13.624 1.00 0.00 N ATOM 18 CA SER A 2 -16.599 -7.768 12.896 1.00 0.00 C ATOM 19 C SER A 2 -15.488 -8.338 12.000 1.00 0.00 C ATOM 20 O SER A 2 -15.752 -8.846 10.925 1.00 0.00 O ATOM 21 CB SER A 2 -17.779 -7.281 12.049 1.00 0.00 C ATOM 22 OG SER A 2 -17.343 -6.240 11.180 1.00 0.00 O ATOM 0 H SER A 2 -16.051 -5.707 13.054 1.00 0.00 H new ATOM 0 HA SER A 2 -16.886 -8.567 13.579 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.188 -8.107 11.467 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.579 -6.919 12.695 1.00 0.00 H new ATOM 0 HG SER A 2 -18.097 -5.930 10.637 1.00 0.00 H new ATOM 28 N VAL A 3 -14.248 -8.253 12.435 1.00 0.00 N ATOM 29 CA VAL A 3 -13.104 -8.783 11.619 1.00 0.00 C ATOM 30 C VAL A 3 -13.158 -8.215 10.189 1.00 0.00 C ATOM 31 O VAL A 3 -13.023 -8.936 9.216 1.00 0.00 O ATOM 32 CB VAL A 3 -13.269 -10.312 11.618 1.00 0.00 C ATOM 33 CG1 VAL A 3 -12.048 -10.962 10.959 1.00 0.00 C ATOM 34 CG2 VAL A 3 -13.388 -10.823 13.058 1.00 0.00 C ATOM 0 H VAL A 3 -13.979 -7.836 13.326 1.00 0.00 H new ATOM 0 HA VAL A 3 -12.138 -8.492 12.032 1.00 0.00 H new ATOM 0 HB VAL A 3 -14.170 -10.570 11.062 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.168 -12.045 10.960 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.957 -10.608 9.932 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.149 -10.696 11.516 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.505 -11.907 13.051 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.488 -10.558 13.613 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.256 -10.368 13.535 1.00 0.00 H new ATOM 44 N SER A 4 -13.352 -6.924 10.058 1.00 0.00 N ATOM 45 CA SER A 4 -13.411 -6.304 8.697 1.00 0.00 C ATOM 46 C SER A 4 -12.064 -5.671 8.329 1.00 0.00 C ATOM 47 O SER A 4 -11.805 -5.377 7.177 1.00 0.00 O ATOM 48 CB SER A 4 -14.499 -5.232 8.789 1.00 0.00 C ATOM 49 OG SER A 4 -15.105 -5.066 7.511 1.00 0.00 O ATOM 0 H SER A 4 -13.472 -6.274 10.835 1.00 0.00 H new ATOM 0 HA SER A 4 -13.630 -7.043 7.926 1.00 0.00 H new ATOM 0 HB2 SER A 4 -15.249 -5.521 9.525 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.069 -4.289 9.126 1.00 0.00 H new ATOM 0 HG SER A 4 -15.804 -4.381 7.567 1.00 0.00 H new ATOM 55 N HIS A 5 -11.206 -5.466 9.293 1.00 0.00 N ATOM 56 CA HIS A 5 -9.870 -4.858 9.005 1.00 0.00 C ATOM 57 C HIS A 5 -8.798 -5.953 8.892 1.00 0.00 C ATOM 58 O HIS A 5 -7.672 -5.780 9.321 1.00 0.00 O ATOM 59 CB HIS A 5 -9.586 -3.938 10.195 1.00 0.00 C ATOM 60 CG HIS A 5 -10.294 -2.626 9.994 1.00 0.00 C ATOM 61 ND1 HIS A 5 -9.781 -1.624 9.185 1.00 0.00 N ATOM 62 CD2 HIS A 5 -11.478 -2.138 10.489 1.00 0.00 C ATOM 63 CE1 HIS A 5 -10.646 -0.595 9.215 1.00 0.00 C ATOM 64 NE2 HIS A 5 -11.698 -0.855 9.996 1.00 0.00 N ATOM 0 H HIS A 5 -11.372 -5.694 10.273 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.860 -4.313 8.061 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.922 -4.407 11.120 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.513 -3.773 10.293 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -12.138 -2.669 11.159 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.507 0.329 8.674 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.492 -0.245 10.190 1.00 0.00 H new ATOM 72 N ALA A 6 -9.143 -7.075 8.310 1.00 0.00 N ATOM 73 CA ALA A 6 -8.157 -8.187 8.156 1.00 0.00 C ATOM 74 C ALA A 6 -8.492 -9.024 6.913 1.00 0.00 C ATOM 75 O ALA A 6 -8.420 -10.238 6.934 1.00 0.00 O ATOM 76 CB ALA A 6 -8.304 -9.025 9.429 1.00 0.00 C ATOM 0 H ALA A 6 -10.071 -7.268 7.933 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.138 -7.823 8.025 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.611 -9.865 9.393 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.081 -8.407 10.299 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.325 -9.400 9.502 1.00 0.00 H new ATOM 82 N ARG A 7 -8.856 -8.380 5.829 1.00 0.00 N ATOM 83 CA ARG A 7 -9.195 -9.129 4.579 1.00 0.00 C ATOM 84 C ARG A 7 -9.245 -8.172 3.373 1.00 0.00 C ATOM 85 O ARG A 7 -8.462 -8.319 2.453 1.00 0.00 O ATOM 86 CB ARG A 7 -10.570 -9.760 4.840 1.00 0.00 C ATOM 87 CG ARG A 7 -10.452 -11.286 4.782 1.00 0.00 C ATOM 88 CD ARG A 7 -11.845 -11.899 4.604 1.00 0.00 C ATOM 89 NE ARG A 7 -12.048 -11.979 3.129 1.00 0.00 N ATOM 90 CZ ARG A 7 -12.853 -11.141 2.532 1.00 0.00 C ATOM 91 NH1 ARG A 7 -14.137 -11.386 2.494 1.00 0.00 N ATOM 92 NH2 ARG A 7 -12.373 -10.060 1.973 1.00 0.00 N ATOM 0 H ARG A 7 -8.933 -7.365 5.757 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.448 -9.886 4.342 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -10.944 -9.451 5.816 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -11.288 -9.412 4.098 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.805 -11.580 3.956 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.992 -11.661 5.696 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.903 -12.885 5.064 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -12.610 -11.282 5.075 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.558 -12.689 2.585 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -14.508 -12.230 2.930 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -14.767 -10.733 2.028 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.371 -9.872 2.003 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -13.001 -9.405 1.507 1.00 0.00 H new ATOM 106 N PRO A 8 -10.156 -7.216 3.408 1.00 0.00 N ATOM 107 CA PRO A 8 -10.272 -6.245 2.290 1.00 0.00 C ATOM 108 C PRO A 8 -9.095 -5.260 2.316 1.00 0.00 C ATOM 109 O PRO A 8 -8.990 -4.424 3.195 1.00 0.00 O ATOM 110 CB PRO A 8 -11.594 -5.532 2.560 1.00 0.00 C ATOM 111 CG PRO A 8 -11.815 -5.668 4.032 1.00 0.00 C ATOM 112 CD PRO A 8 -11.146 -6.948 4.465 1.00 0.00 C ATOM 0 HA PRO A 8 -10.250 -6.717 1.308 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -11.545 -4.484 2.264 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -12.409 -5.985 1.995 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.395 -4.815 4.565 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.880 -5.694 4.261 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.669 -6.838 5.439 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.865 -7.763 4.553 1.00 0.00 H new ATOM 120 N ARG A 9 -8.210 -5.362 1.357 1.00 0.00 N ATOM 121 CA ARG A 9 -7.031 -4.441 1.314 1.00 0.00 C ATOM 122 C ARG A 9 -7.219 -3.357 0.239 1.00 0.00 C ATOM 123 O ARG A 9 -6.274 -2.698 -0.149 1.00 0.00 O ATOM 124 CB ARG A 9 -5.842 -5.340 0.967 1.00 0.00 C ATOM 125 CG ARG A 9 -5.407 -6.123 2.208 1.00 0.00 C ATOM 126 CD ARG A 9 -4.085 -5.556 2.733 1.00 0.00 C ATOM 127 NE ARG A 9 -3.941 -6.124 4.104 1.00 0.00 N ATOM 128 CZ ARG A 9 -3.087 -7.088 4.326 1.00 0.00 C ATOM 129 NH1 ARG A 9 -1.807 -6.878 4.161 1.00 0.00 N ATOM 130 NH2 ARG A 9 -3.519 -8.260 4.716 1.00 0.00 N ATOM 0 H ARG A 9 -8.252 -6.044 0.600 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.891 -3.916 2.259 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.116 -6.029 0.168 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.013 -4.736 0.597 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.174 -6.058 2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.290 -7.179 1.962 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.250 -5.846 2.095 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.104 -4.466 2.757 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.509 -5.760 4.869 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.475 -5.962 3.859 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.140 -7.630 4.334 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.518 -8.418 4.845 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.856 -9.016 4.891 1.00 0.00 H new ATOM 144 N TRP A 10 -8.428 -3.162 -0.239 1.00 0.00 N ATOM 145 CA TRP A 10 -8.668 -2.113 -1.283 1.00 0.00 C ATOM 146 C TRP A 10 -8.319 -0.725 -0.728 1.00 0.00 C ATOM 147 O TRP A 10 -7.657 0.063 -1.376 1.00 0.00 O ATOM 148 CB TRP A 10 -10.163 -2.207 -1.608 1.00 0.00 C ATOM 149 CG TRP A 10 -10.488 -1.308 -2.759 1.00 0.00 C ATOM 150 CD1 TRP A 10 -10.445 -1.667 -4.064 1.00 0.00 C ATOM 151 CD2 TRP A 10 -10.905 0.089 -2.734 1.00 0.00 C ATOM 152 NE1 TRP A 10 -10.808 -0.581 -4.839 1.00 0.00 N ATOM 153 CE2 TRP A 10 -11.101 0.525 -4.065 1.00 0.00 C ATOM 154 CE3 TRP A 10 -11.129 1.009 -1.694 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -11.504 1.828 -4.355 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -11.535 2.322 -1.982 1.00 0.00 C ATOM 157 CH2 TRP A 10 -11.723 2.730 -3.310 1.00 0.00 C ATOM 0 H TRP A 10 -9.256 -3.683 0.048 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.052 -2.263 -2.170 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.428 -3.236 -1.852 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.753 -1.924 -0.736 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.172 -2.642 -4.438 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.854 -0.595 -5.858 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.988 0.704 -0.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.646 2.138 -5.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -11.703 3.021 -1.176 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -12.037 3.741 -3.525 1.00 0.00 H new ATOM 168 N PHE A 11 -8.756 -0.430 0.473 1.00 0.00 N ATOM 169 CA PHE A 11 -8.447 0.900 1.088 1.00 0.00 C ATOM 170 C PHE A 11 -6.950 1.000 1.434 1.00 0.00 C ATOM 171 O PHE A 11 -6.408 2.082 1.553 1.00 0.00 O ATOM 172 CB PHE A 11 -9.302 0.951 2.361 1.00 0.00 C ATOM 173 CG PHE A 11 -9.064 2.253 3.091 1.00 0.00 C ATOM 174 CD1 PHE A 11 -9.791 3.398 2.740 1.00 0.00 C ATOM 175 CD2 PHE A 11 -8.119 2.315 4.123 1.00 0.00 C ATOM 176 CE1 PHE A 11 -9.571 4.603 3.418 1.00 0.00 C ATOM 177 CE2 PHE A 11 -7.899 3.519 4.802 1.00 0.00 C ATOM 178 CZ PHE A 11 -8.625 4.663 4.449 1.00 0.00 C ATOM 0 H PHE A 11 -9.315 -1.054 1.055 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.666 1.728 0.413 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.357 0.856 2.104 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.054 0.110 3.009 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.522 3.351 1.946 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.559 1.432 4.395 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.131 5.486 3.146 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.170 3.566 5.597 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.455 5.592 4.972 1.00 0.00 H new ATOM 188 N TRP A 12 -6.284 -0.120 1.599 1.00 0.00 N ATOM 189 CA TRP A 12 -4.827 -0.088 1.943 1.00 0.00 C ATOM 190 C TRP A 12 -3.960 -0.463 0.731 1.00 0.00 C ATOM 191 O TRP A 12 -2.780 -0.724 0.869 1.00 0.00 O ATOM 192 CB TRP A 12 -4.670 -1.125 3.060 1.00 0.00 C ATOM 193 CG TRP A 12 -5.346 -0.623 4.297 1.00 0.00 C ATOM 194 CD1 TRP A 12 -6.549 -1.045 4.749 1.00 0.00 C ATOM 195 CD2 TRP A 12 -4.885 0.388 5.239 1.00 0.00 C ATOM 196 NE1 TRP A 12 -6.856 -0.356 5.908 1.00 0.00 N ATOM 197 CE2 TRP A 12 -5.860 0.537 6.252 1.00 0.00 C ATOM 198 CE3 TRP A 12 -3.725 1.181 5.311 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -5.691 1.442 7.301 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -3.553 2.092 6.364 1.00 0.00 C ATOM 201 CH2 TRP A 12 -4.534 2.223 7.357 1.00 0.00 C ATOM 0 H TRP A 12 -6.687 -1.053 1.510 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.504 0.907 2.249 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.106 -2.076 2.754 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.614 -1.307 3.257 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.168 -1.797 4.282 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -7.714 -0.491 6.444 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.963 1.088 4.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.449 1.538 8.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -2.659 2.696 6.410 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.395 2.927 8.164 1.00 0.00 H new ATOM 212 N PHE A 13 -4.526 -0.483 -0.452 1.00 0.00 N ATOM 213 CA PHE A 13 -3.722 -0.832 -1.664 1.00 0.00 C ATOM 214 C PHE A 13 -2.739 0.295 -1.971 1.00 0.00 C ATOM 215 O PHE A 13 -1.550 0.076 -2.112 1.00 0.00 O ATOM 216 CB PHE A 13 -4.737 -0.994 -2.797 1.00 0.00 C ATOM 217 CG PHE A 13 -4.165 -1.904 -3.856 1.00 0.00 C ATOM 218 CD1 PHE A 13 -4.320 -3.290 -3.744 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.476 -1.362 -4.946 1.00 0.00 C ATOM 220 CE1 PHE A 13 -3.787 -4.135 -4.724 1.00 0.00 C ATOM 221 CE2 PHE A 13 -2.942 -2.206 -5.926 1.00 0.00 C ATOM 222 CZ PHE A 13 -3.098 -3.593 -5.816 1.00 0.00 C ATOM 0 H PHE A 13 -5.508 -0.273 -0.630 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.137 -1.741 -1.526 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.668 -1.409 -2.410 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.976 -0.022 -3.228 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.851 -3.708 -2.901 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.356 -0.292 -5.031 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.907 -5.205 -4.638 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.409 -1.788 -6.767 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.687 -4.245 -6.573 1.00 0.00 H new ATOM 232 N SER A 14 -3.231 1.500 -2.043 1.00 0.00 N ATOM 233 CA SER A 14 -2.337 2.670 -2.307 1.00 0.00 C ATOM 234 C SER A 14 -1.361 2.819 -1.141 1.00 0.00 C ATOM 235 O SER A 14 -0.209 3.171 -1.313 1.00 0.00 O ATOM 236 CB SER A 14 -3.264 3.885 -2.397 1.00 0.00 C ATOM 237 OG SER A 14 -4.221 3.833 -1.343 1.00 0.00 O ATOM 0 H SER A 14 -4.218 1.729 -1.930 1.00 0.00 H new ATOM 0 HA SER A 14 -1.752 2.557 -3.220 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.683 4.805 -2.329 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.771 3.898 -3.362 1.00 0.00 H new ATOM 0 HG SER A 14 -4.813 4.612 -1.400 1.00 0.00 H new ATOM 243 N LEU A 15 -1.824 2.520 0.044 1.00 0.00 N ATOM 244 CA LEU A 15 -0.951 2.601 1.252 1.00 0.00 C ATOM 245 C LEU A 15 0.144 1.532 1.160 1.00 0.00 C ATOM 246 O LEU A 15 1.296 1.787 1.453 1.00 0.00 O ATOM 247 CB LEU A 15 -1.888 2.329 2.438 1.00 0.00 C ATOM 248 CG LEU A 15 -2.031 3.591 3.298 1.00 0.00 C ATOM 249 CD1 LEU A 15 -0.685 3.935 3.937 1.00 0.00 C ATOM 250 CD2 LEU A 15 -2.497 4.762 2.425 1.00 0.00 C ATOM 0 H LEU A 15 -2.781 2.220 0.228 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.452 3.565 1.353 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.866 2.015 2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.495 1.511 3.042 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.767 3.409 4.081 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.791 4.832 4.547 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.358 3.106 4.564 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.054 4.113 3.156 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.597 5.657 3.040 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.765 4.943 1.638 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.460 4.520 1.976 1.00 0.00 H new ATOM 262 N LEU A 16 -0.210 0.342 0.730 1.00 0.00 N ATOM 263 CA LEU A 16 0.807 -0.746 0.591 1.00 0.00 C ATOM 264 C LEU A 16 1.816 -0.368 -0.494 1.00 0.00 C ATOM 265 O LEU A 16 3.002 -0.610 -0.366 1.00 0.00 O ATOM 266 CB LEU A 16 0.017 -1.998 0.189 1.00 0.00 C ATOM 267 CG LEU A 16 0.793 -3.253 0.599 1.00 0.00 C ATOM 268 CD1 LEU A 16 -0.188 -4.391 0.883 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.733 -3.668 -0.537 1.00 0.00 C ATOM 0 H LEU A 16 -1.161 0.079 0.470 1.00 0.00 H new ATOM 0 HA LEU A 16 1.367 -0.912 1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.962 -1.991 0.668 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.155 -2.001 -0.887 1.00 0.00 H new ATOM 0 HG LEU A 16 1.375 -3.040 1.496 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.365 -5.284 1.175 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.859 -4.100 1.691 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.770 -4.602 -0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.285 -4.561 -0.245 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.150 -3.879 -1.433 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.434 -2.859 -0.743 1.00 0.00 H new ATOM 281 N LEU A 17 1.350 0.246 -1.548 1.00 0.00 N ATOM 282 CA LEU A 17 2.269 0.678 -2.646 1.00 0.00 C ATOM 283 C LEU A 17 3.282 1.685 -2.095 1.00 0.00 C ATOM 284 O LEU A 17 4.437 1.701 -2.480 1.00 0.00 O ATOM 285 CB LEU A 17 1.367 1.334 -3.696 1.00 0.00 C ATOM 286 CG LEU A 17 2.033 1.252 -5.072 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.641 -0.062 -5.751 1.00 0.00 C ATOM 288 CD2 LEU A 17 1.571 2.429 -5.933 1.00 0.00 C ATOM 0 H LEU A 17 0.366 0.469 -1.698 1.00 0.00 H new ATOM 0 HA LEU A 17 2.833 -0.152 -3.071 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.398 0.835 -3.720 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.183 2.375 -3.432 1.00 0.00 H new ATOM 0 HG LEU A 17 3.116 1.291 -4.954 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.115 -0.121 -6.731 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.970 -0.901 -5.138 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.558 -0.102 -5.869 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.045 2.371 -6.913 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.488 2.391 -6.051 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.850 3.365 -5.450 1.00 0.00 H new ATOM 300 N LEU A 18 2.849 2.505 -1.177 1.00 0.00 N ATOM 301 CA LEU A 18 3.764 3.508 -0.556 1.00 0.00 C ATOM 302 C LEU A 18 4.752 2.798 0.372 1.00 0.00 C ATOM 303 O LEU A 18 5.908 3.165 0.467 1.00 0.00 O ATOM 304 CB LEU A 18 2.849 4.447 0.239 1.00 0.00 C ATOM 305 CG LEU A 18 3.559 5.784 0.467 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.370 6.678 -0.760 1.00 0.00 C ATOM 307 CD2 LEU A 18 2.965 6.474 1.698 1.00 0.00 C ATOM 0 H LEU A 18 1.891 2.524 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 18 4.352 4.053 -1.295 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.916 4.607 -0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.589 3.994 1.196 1.00 0.00 H new ATOM 0 HG LEU A 18 4.623 5.608 0.627 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.875 7.630 -0.598 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.793 6.187 -1.636 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.307 6.855 -0.921 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.470 7.426 1.861 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.901 6.650 1.538 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.100 5.837 2.572 1.00 0.00 H new ATOM 319 N ALA A 19 4.298 1.771 1.040 1.00 0.00 N ATOM 320 CA ALA A 19 5.190 1.000 1.958 1.00 0.00 C ATOM 321 C ALA A 19 6.273 0.275 1.148 1.00 0.00 C ATOM 322 O ALA A 19 7.391 0.112 1.599 1.00 0.00 O ATOM 323 CB ALA A 19 4.275 -0.010 2.657 1.00 0.00 C ATOM 0 H ALA A 19 3.338 1.429 0.989 1.00 0.00 H new ATOM 0 HA ALA A 19 5.700 1.644 2.675 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.862 -0.614 3.349 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.499 0.522 3.207 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.812 -0.658 1.912 1.00 0.00 H new ATOM 329 N ALA A 20 5.948 -0.152 -0.051 1.00 0.00 N ATOM 330 CA ALA A 20 6.955 -0.857 -0.902 1.00 0.00 C ATOM 331 C ALA A 20 8.011 0.137 -1.404 1.00 0.00 C ATOM 332 O ALA A 20 9.193 -0.150 -1.399 1.00 0.00 O ATOM 333 CB ALA A 20 6.156 -1.434 -2.074 1.00 0.00 C ATOM 0 H ALA A 20 5.027 -0.041 -0.475 1.00 0.00 H new ATOM 0 HA ALA A 20 7.486 -1.635 -0.354 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.829 -1.968 -2.745 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.400 -2.122 -1.695 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.670 -0.623 -2.617 1.00 0.00 H new ATOM 339 N GLY A 21 7.593 1.305 -1.834 1.00 0.00 N ATOM 340 CA GLY A 21 8.569 2.321 -2.335 1.00 0.00 C ATOM 341 C GLY A 21 9.422 2.836 -1.171 1.00 0.00 C ATOM 342 O GLY A 21 10.637 2.815 -1.226 1.00 0.00 O ATOM 0 H GLY A 21 6.616 1.597 -1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.208 1.879 -3.099 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.038 3.149 -2.804 1.00 0.00 H new ATOM 346 N VAL A 22 8.793 3.293 -0.115 1.00 0.00 N ATOM 347 CA VAL A 22 9.566 3.808 1.061 1.00 0.00 C ATOM 348 C VAL A 22 10.354 2.664 1.718 1.00 0.00 C ATOM 349 O VAL A 22 11.465 2.852 2.176 1.00 0.00 O ATOM 350 CB VAL A 22 8.512 4.370 2.027 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.184 4.807 3.333 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.822 5.581 1.387 1.00 0.00 C ATOM 0 H VAL A 22 7.779 3.332 -0.016 1.00 0.00 H new ATOM 0 HA VAL A 22 10.292 4.569 0.775 1.00 0.00 H new ATOM 0 HB VAL A 22 7.775 3.595 2.239 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.432 5.205 4.014 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.674 3.950 3.794 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.925 5.578 3.121 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.074 5.979 2.073 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.563 6.351 1.172 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.337 5.276 0.460 1.00 0.00 H new ATOM 362 N GLY A 23 9.786 1.480 1.762 1.00 0.00 N ATOM 363 CA GLY A 23 10.496 0.318 2.382 1.00 0.00 C ATOM 364 C GLY A 23 11.785 0.023 1.607 1.00 0.00 C ATOM 365 O GLY A 23 12.842 -0.136 2.189 1.00 0.00 O ATOM 0 H GLY A 23 8.858 1.270 1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.729 0.537 3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.849 -0.559 2.378 1.00 0.00 H new ATOM 369 N ILE A 24 11.709 -0.043 0.299 1.00 0.00 N ATOM 370 CA ILE A 24 12.935 -0.320 -0.513 1.00 0.00 C ATOM 371 C ILE A 24 13.930 0.841 -0.375 1.00 0.00 C ATOM 372 O ILE A 24 15.124 0.630 -0.354 1.00 0.00 O ATOM 373 CB ILE A 24 12.445 -0.459 -1.963 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.677 -1.779 -2.124 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.640 -0.441 -2.925 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.628 -2.971 -1.963 1.00 0.00 C ATOM 0 H ILE A 24 10.852 0.083 -0.240 1.00 0.00 H new ATOM 0 HA ILE A 24 13.454 -1.220 -0.184 1.00 0.00 H new ATOM 0 HB ILE A 24 11.786 0.377 -2.197 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.881 -1.837 -1.382 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.202 -1.814 -3.104 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.283 -0.540 -3.950 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.179 0.500 -2.818 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.308 -1.270 -2.691 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.070 -3.900 -2.080 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.409 -2.919 -2.722 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.083 -2.943 -0.973 1.00 0.00 H new ATOM 388 N TYR A 25 13.456 2.063 -0.264 1.00 0.00 N ATOM 389 CA TYR A 25 14.401 3.214 -0.108 1.00 0.00 C ATOM 390 C TYR A 25 15.169 3.078 1.214 1.00 0.00 C ATOM 391 O TYR A 25 16.297 3.517 1.334 1.00 0.00 O ATOM 392 CB TYR A 25 13.539 4.475 -0.103 1.00 0.00 C ATOM 393 CG TYR A 25 14.403 5.657 -0.473 1.00 0.00 C ATOM 394 CD1 TYR A 25 15.085 6.365 0.524 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.524 6.045 -1.813 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.885 7.461 0.182 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.325 7.140 -2.155 1.00 0.00 C ATOM 398 CZ TYR A 25 16.004 7.849 -1.158 1.00 0.00 C ATOM 399 OH TYR A 25 16.794 8.930 -1.496 1.00 0.00 O ATOM 0 H TYR A 25 12.466 2.309 -0.275 1.00 0.00 H new ATOM 0 HA TYR A 25 15.136 3.248 -0.912 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.716 4.373 -0.811 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.096 4.625 0.881 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.994 6.065 1.557 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.999 5.499 -2.583 1.00 0.00 H new ATOM 0 HE1 TYR A 25 16.410 8.007 0.951 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.419 7.438 -3.189 1.00 0.00 H new ATOM 0 HH TYR A 25 16.768 9.064 -2.466 1.00 0.00 H new ATOM 409 N LEU A 26 14.575 2.447 2.197 1.00 0.00 N ATOM 410 CA LEU A 26 15.284 2.247 3.496 1.00 0.00 C ATOM 411 C LEU A 26 16.268 1.078 3.350 1.00 0.00 C ATOM 412 O LEU A 26 17.261 0.997 4.047 1.00 0.00 O ATOM 413 CB LEU A 26 14.190 1.908 4.512 1.00 0.00 C ATOM 414 CG LEU A 26 13.946 3.112 5.428 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.945 4.064 4.770 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.385 2.630 6.768 1.00 0.00 C ATOM 0 H LEU A 26 13.631 2.063 2.155 1.00 0.00 H new ATOM 0 HA LEU A 26 15.851 3.125 3.807 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.269 1.640 3.994 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.486 1.042 5.104 1.00 0.00 H new ATOM 0 HG LEU A 26 14.888 3.635 5.594 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.773 4.919 5.423 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.344 4.410 3.817 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.003 3.542 4.601 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.212 3.487 7.419 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.445 2.105 6.601 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.099 1.955 7.239 1.00 0.00 H new ATOM 428 N LEU A 27 15.993 0.174 2.434 1.00 0.00 N ATOM 429 CA LEU A 27 16.898 -0.995 2.216 1.00 0.00 C ATOM 430 C LEU A 27 17.216 -1.172 0.714 1.00 0.00 C ATOM 431 O LEU A 27 16.997 -2.234 0.162 1.00 0.00 O ATOM 432 CB LEU A 27 16.092 -2.192 2.742 1.00 0.00 C ATOM 433 CG LEU A 27 17.021 -3.210 3.424 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.032 -3.760 2.414 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.771 -2.535 4.578 1.00 0.00 C ATOM 0 H LEU A 27 15.174 0.200 1.827 1.00 0.00 H new ATOM 0 HA LEU A 27 17.858 -0.879 2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 27 15.338 -1.847 3.450 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.561 -2.670 1.919 1.00 0.00 H new ATOM 0 HG LEU A 27 16.418 -4.031 3.811 1.00 0.00 H new ATOM 0 HD11 LEU A 27 18.685 -4.480 2.908 1.00 0.00 H new ATOM 0 HD12 LEU A 27 17.501 -4.251 1.599 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.631 -2.941 2.016 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.428 -3.260 5.058 1.00 0.00 H new ATOM 0 HD22 LEU A 27 18.365 -1.707 4.191 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.054 -2.157 5.306 1.00 0.00 H new ATOM 447 N PRO A 28 17.726 -0.128 0.090 1.00 0.00 N ATOM 448 CA PRO A 28 18.072 -0.193 -1.345 1.00 0.00 C ATOM 449 C PRO A 28 19.533 -0.632 -1.539 1.00 0.00 C ATOM 450 O PRO A 28 19.909 -1.103 -2.595 1.00 0.00 O ATOM 451 CB PRO A 28 17.854 1.243 -1.814 1.00 0.00 C ATOM 452 CG PRO A 28 17.996 2.106 -0.587 1.00 0.00 C ATOM 453 CD PRO A 28 18.026 1.203 0.629 1.00 0.00 C ATOM 0 HA PRO A 28 17.478 -0.918 -1.902 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.585 1.521 -2.573 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.868 1.362 -2.263 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.910 2.698 -0.643 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.165 2.808 -0.518 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.000 1.225 1.119 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.289 1.509 1.371 1.00 0.00 H new ATOM 461 N ASN A 29 20.354 -0.486 -0.525 1.00 0.00 N ATOM 462 CA ASN A 29 21.786 -0.899 -0.643 1.00 0.00 C ATOM 463 C ASN A 29 22.021 -2.265 0.029 1.00 0.00 C ATOM 464 O ASN A 29 23.147 -2.716 0.134 1.00 0.00 O ATOM 465 CB ASN A 29 22.571 0.198 0.084 1.00 0.00 C ATOM 466 CG ASN A 29 23.877 0.476 -0.664 1.00 0.00 C ATOM 467 OD1 ASN A 29 24.011 1.489 -1.321 1.00 0.00 O ATOM 468 ND2 ASN A 29 24.856 -0.385 -0.590 1.00 0.00 N ATOM 0 H ASN A 29 20.091 -0.097 0.381 1.00 0.00 H new ATOM 0 HA ASN A 29 22.094 -1.010 -1.683 1.00 0.00 H new ATOM 0 HB2 ASN A 29 21.974 1.108 0.144 1.00 0.00 H new ATOM 0 HB3 ASN A 29 22.785 -0.111 1.107 1.00 0.00 H new ATOM 0 HD21 ASN A 29 25.731 -0.206 -1.083 1.00 0.00 H new ATOM 0 HD22 ASN A 29 24.746 -1.236 -0.039 1.00 0.00 H new ATOM 475 N ARG A 30 20.969 -2.923 0.482 1.00 0.00 N ATOM 476 CA ARG A 30 21.113 -4.263 1.149 1.00 0.00 C ATOM 477 C ARG A 30 21.957 -4.162 2.435 1.00 0.00 C ATOM 478 O ARG A 30 22.176 -3.056 2.904 1.00 0.00 O ATOM 479 CB ARG A 30 21.796 -5.165 0.111 1.00 0.00 C ATOM 480 CG ARG A 30 20.825 -6.264 -0.333 1.00 0.00 C ATOM 481 CD ARG A 30 21.184 -7.582 0.362 1.00 0.00 C ATOM 482 NE ARG A 30 20.302 -7.647 1.565 1.00 0.00 N ATOM 483 CZ ARG A 30 20.668 -8.345 2.607 1.00 0.00 C ATOM 484 NH1 ARG A 30 20.344 -9.609 2.693 1.00 0.00 N ATOM 485 NH2 ARG A 30 21.361 -7.778 3.558 1.00 0.00 N ATOM 486 OXT ARG A 30 22.359 -5.200 2.937 1.00 0.00 O ATOM 0 H ARG A 30 20.010 -2.583 0.416 1.00 0.00 H new ATOM 0 HA ARG A 30 20.146 -4.661 1.457 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.110 -4.574 -0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 30 22.695 -5.610 0.537 1.00 0.00 H new ATOM 0 HG2 ARG A 30 19.802 -5.979 -0.088 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.871 -6.388 -1.415 1.00 0.00 H new ATOM 0 HD2 ARG A 30 21.013 -8.433 -0.297 1.00 0.00 H new ATOM 0 HD3 ARG A 30 22.237 -7.604 0.645 1.00 0.00 H new ATOM 0 HE ARG A 30 19.413 -7.146 1.573 1.00 0.00 H new ATOM 0 HH11 ARG A 30 19.806 -10.049 1.947 1.00 0.00 H new ATOM 0 HH12 ARG A 30 20.629 -10.154 3.506 1.00 0.00 H new ATOM 0 HH21 ARG A 30 21.615 -6.793 3.486 1.00 0.00 H new ATOM 0 HH22 ARG A 30 21.648 -8.320 4.373 1.00 0.00 H new TER 500 ARG A 30