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=-0.0066) USER MOD Single : A 1 HIS N :NH3+ 154:sc= 0.0178 (180deg=0) 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= -0.0657 X(o=-0.066,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= -0.22 K(o=-0.22,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -20.602 14.130 3.407 1.00 0.00 N ATOM 2 CA HIS A 1 -19.216 14.000 3.954 1.00 0.00 C ATOM 3 C HIS A 1 -18.773 12.532 3.942 1.00 0.00 C ATOM 4 O HIS A 1 -19.587 11.630 4.023 1.00 0.00 O ATOM 5 CB HIS A 1 -19.296 14.523 5.393 1.00 0.00 C ATOM 6 CG HIS A 1 -18.822 15.951 5.439 1.00 0.00 C ATOM 7 ND1 HIS A 1 -19.676 17.006 5.716 1.00 0.00 N ATOM 8 CD2 HIS A 1 -17.583 16.513 5.246 1.00 0.00 C ATOM 9 CE1 HIS A 1 -18.948 18.138 5.681 1.00 0.00 C ATOM 10 NE2 HIS A 1 -17.666 17.893 5.399 1.00 0.00 N ATOM 0 H1 HIS A 1 -21.053 14.980 3.802 1.00 0.00 H new ATOM 0 H2 HIS A 1 -20.560 14.210 2.371 1.00 0.00 H new ATOM 0 H3 HIS A 1 -21.158 13.290 3.667 1.00 0.00 H new ATOM 0 HA HIS A 1 -18.491 14.556 3.360 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -20.321 14.458 5.758 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -18.684 13.905 6.050 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -16.682 15.966 5.011 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -19.352 19.124 5.859 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -16.910 18.572 5.314 1.00 0.00 H new ATOM 17 N SER A 2 -17.489 12.290 3.842 1.00 0.00 N ATOM 18 CA SER A 2 -16.983 10.881 3.823 1.00 0.00 C ATOM 19 C SER A 2 -15.536 10.816 4.342 1.00 0.00 C ATOM 20 O SER A 2 -14.698 10.129 3.784 1.00 0.00 O ATOM 21 CB SER A 2 -17.052 10.456 2.352 1.00 0.00 C ATOM 22 OG SER A 2 -16.378 11.418 1.548 1.00 0.00 O ATOM 0 H SER A 2 -16.768 13.008 3.773 1.00 0.00 H new ATOM 0 HA SER A 2 -17.571 10.226 4.466 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.595 9.475 2.224 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.092 10.367 2.037 1.00 0.00 H new ATOM 0 HG SER A 2 -16.420 11.146 0.608 1.00 0.00 H new ATOM 28 N VAL A 3 -15.237 11.522 5.408 1.00 0.00 N ATOM 29 CA VAL A 3 -13.846 11.498 5.964 1.00 0.00 C ATOM 30 C VAL A 3 -13.866 10.984 7.415 1.00 0.00 C ATOM 31 O VAL A 3 -13.244 11.550 8.296 1.00 0.00 O ATOM 32 CB VAL A 3 -13.354 12.954 5.902 1.00 0.00 C ATOM 33 CG1 VAL A 3 -11.850 13.002 6.187 1.00 0.00 C ATOM 34 CG2 VAL A 3 -13.617 13.538 4.508 1.00 0.00 C ATOM 0 H VAL A 3 -15.895 12.113 5.916 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.189 10.834 5.403 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.891 13.539 6.649 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.504 14.035 6.142 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.655 12.596 7.180 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.319 12.409 5.442 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.265 14.569 4.473 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.086 12.948 3.760 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.686 13.512 4.298 1.00 0.00 H new ATOM 44 N SER A 4 -14.576 9.911 7.667 1.00 0.00 N ATOM 45 CA SER A 4 -14.638 9.356 9.057 1.00 0.00 C ATOM 46 C SER A 4 -13.414 8.483 9.336 1.00 0.00 C ATOM 47 O SER A 4 -12.834 8.527 10.405 1.00 0.00 O ATOM 48 CB SER A 4 -15.916 8.517 9.103 1.00 0.00 C ATOM 49 OG SER A 4 -16.976 9.303 9.631 1.00 0.00 O ATOM 0 H SER A 4 -15.115 9.395 6.971 1.00 0.00 H new ATOM 0 HA SER A 4 -14.645 10.144 9.810 1.00 0.00 H new ATOM 0 HB2 SER A 4 -16.171 8.167 8.103 1.00 0.00 H new ATOM 0 HB3 SER A 4 -15.762 7.632 9.721 1.00 0.00 H new ATOM 0 HG SER A 4 -17.797 8.768 9.660 1.00 0.00 H new ATOM 55 N HIS A 5 -13.024 7.694 8.376 1.00 0.00 N ATOM 56 CA HIS A 5 -11.835 6.803 8.552 1.00 0.00 C ATOM 57 C HIS A 5 -10.997 6.767 7.263 1.00 0.00 C ATOM 58 O HIS A 5 -10.338 5.785 6.978 1.00 0.00 O ATOM 59 CB HIS A 5 -12.423 5.420 8.855 1.00 0.00 C ATOM 60 CG HIS A 5 -11.836 4.891 10.136 1.00 0.00 C ATOM 61 ND1 HIS A 5 -11.252 3.637 10.220 1.00 0.00 N ATOM 62 CD2 HIS A 5 -11.738 5.435 11.393 1.00 0.00 C ATOM 63 CE1 HIS A 5 -10.832 3.469 11.487 1.00 0.00 C ATOM 64 NE2 HIS A 5 -11.104 4.536 12.245 1.00 0.00 N ATOM 0 H HIS A 5 -13.480 7.625 7.466 1.00 0.00 H new ATOM 0 HA HIS A 5 -11.172 7.148 9.345 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -13.508 5.486 8.940 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -12.209 4.735 8.035 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -12.098 6.413 11.677 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.336 2.580 11.848 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.892 4.664 13.235 1.00 0.00 H new ATOM 72 N ALA A 6 -11.019 7.831 6.487 1.00 0.00 N ATOM 73 CA ALA A 6 -10.228 7.872 5.211 1.00 0.00 C ATOM 74 C ALA A 6 -10.522 6.633 4.346 1.00 0.00 C ATOM 75 O ALA A 6 -9.630 6.071 3.735 1.00 0.00 O ATOM 76 CB ALA A 6 -8.758 7.896 5.649 1.00 0.00 C ATOM 0 H ALA A 6 -11.554 8.676 6.685 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.484 8.739 4.602 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.116 7.926 4.768 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.575 8.779 6.262 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.536 7.000 6.229 1.00 0.00 H new ATOM 82 N ARG A 7 -11.772 6.214 4.297 1.00 0.00 N ATOM 83 CA ARG A 7 -12.166 5.013 3.485 1.00 0.00 C ATOM 84 C ARG A 7 -11.600 3.728 4.118 1.00 0.00 C ATOM 85 O ARG A 7 -10.407 3.606 4.305 1.00 0.00 O ATOM 86 CB ARG A 7 -11.575 5.237 2.086 1.00 0.00 C ATOM 87 CG ARG A 7 -12.603 4.847 1.018 1.00 0.00 C ATOM 88 CD ARG A 7 -12.918 6.062 0.137 1.00 0.00 C ATOM 89 NE ARG A 7 -11.688 6.285 -0.678 1.00 0.00 N ATOM 90 CZ ARG A 7 -11.785 6.658 -1.926 1.00 0.00 C ATOM 91 NH1 ARG A 7 -12.053 7.903 -2.214 1.00 0.00 N ATOM 92 NH2 ARG A 7 -11.610 5.785 -2.886 1.00 0.00 N ATOM 0 H ARG A 7 -12.544 6.661 4.792 1.00 0.00 H new ATOM 0 HA ARG A 7 -13.249 4.895 3.442 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -11.290 6.282 1.965 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -10.669 4.644 1.965 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -12.215 4.033 0.406 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -13.515 4.483 1.492 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -13.783 5.873 -0.499 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -13.153 6.937 0.743 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.768 6.146 -0.259 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.186 8.582 -1.465 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.129 8.196 -3.188 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.398 4.813 -2.659 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.686 6.077 -3.861 1.00 0.00 H new ATOM 106 N PRO A 8 -12.484 2.803 4.424 1.00 0.00 N ATOM 107 CA PRO A 8 -12.061 1.513 5.038 1.00 0.00 C ATOM 108 C PRO A 8 -11.313 0.643 4.014 1.00 0.00 C ATOM 109 O PRO A 8 -10.468 -0.158 4.369 1.00 0.00 O ATOM 110 CB PRO A 8 -13.380 0.865 5.454 1.00 0.00 C ATOM 111 CG PRO A 8 -14.409 1.470 4.556 1.00 0.00 C ATOM 112 CD PRO A 8 -13.942 2.865 4.232 1.00 0.00 C ATOM 0 HA PRO A 8 -11.374 1.642 5.875 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -13.342 -0.218 5.337 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.604 1.064 6.502 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -14.523 0.880 3.647 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -15.383 1.493 5.045 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -14.199 3.145 3.210 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -14.401 3.603 4.890 1.00 0.00 H new ATOM 120 N ARG A 9 -11.619 0.801 2.748 1.00 0.00 N ATOM 121 CA ARG A 9 -10.935 -0.001 1.688 1.00 0.00 C ATOM 122 C ARG A 9 -11.087 0.709 0.334 1.00 0.00 C ATOM 123 O ARG A 9 -11.392 1.888 0.283 1.00 0.00 O ATOM 124 CB ARG A 9 -11.649 -1.359 1.683 1.00 0.00 C ATOM 125 CG ARG A 9 -10.617 -2.480 1.528 1.00 0.00 C ATOM 126 CD ARG A 9 -11.153 -3.768 2.162 1.00 0.00 C ATOM 127 NE ARG A 9 -10.135 -4.152 3.182 1.00 0.00 N ATOM 128 CZ ARG A 9 -10.443 -4.142 4.452 1.00 0.00 C ATOM 129 NH1 ARG A 9 -10.514 -3.006 5.095 1.00 0.00 N ATOM 130 NH2 ARG A 9 -10.679 -5.268 5.075 1.00 0.00 N ATOM 0 H ARG A 9 -12.319 1.457 2.403 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.867 -0.120 1.871 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.208 -1.491 2.609 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.370 -1.399 0.867 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.402 -2.645 0.472 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -9.679 -2.192 2.003 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.128 -3.605 2.620 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -11.278 -4.552 1.415 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.197 -4.423 2.888 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.329 -2.130 4.605 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.754 -2.995 6.086 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.622 -6.152 4.569 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.919 -5.262 6.066 1.00 0.00 H new ATOM 144 N TRP A 10 -10.873 0.007 -0.761 1.00 0.00 N ATOM 145 CA TRP A 10 -10.998 0.644 -2.117 1.00 0.00 C ATOM 146 C TRP A 10 -10.146 1.924 -2.190 1.00 0.00 C ATOM 147 O TRP A 10 -10.496 2.882 -2.858 1.00 0.00 O ATOM 148 CB TRP A 10 -12.489 0.967 -2.272 1.00 0.00 C ATOM 149 CG TRP A 10 -12.909 0.728 -3.688 1.00 0.00 C ATOM 150 CD1 TRP A 10 -13.347 1.683 -4.541 1.00 0.00 C ATOM 151 CD2 TRP A 10 -12.935 -0.527 -4.430 1.00 0.00 C ATOM 152 NE1 TRP A 10 -13.642 1.094 -5.757 1.00 0.00 N ATOM 153 CE2 TRP A 10 -13.405 -0.266 -5.738 1.00 0.00 C ATOM 154 CE3 TRP A 10 -12.602 -1.852 -4.096 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -13.539 -1.284 -6.684 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -12.735 -2.878 -5.045 1.00 0.00 C ATOM 157 CH2 TRP A 10 -13.203 -2.595 -6.335 1.00 0.00 C ATOM 0 H TRP A 10 -10.617 -0.980 -0.773 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.643 -0.010 -2.914 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -13.078 0.346 -1.597 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -12.677 2.005 -1.996 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -13.449 2.733 -4.310 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.992 1.602 -6.569 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.242 -2.081 -3.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.899 -1.060 -7.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.475 -3.892 -4.779 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.304 -3.390 -7.059 1.00 0.00 H new ATOM 168 N PHE A 11 -9.032 1.938 -1.498 1.00 0.00 N ATOM 169 CA PHE A 11 -8.137 3.139 -1.498 1.00 0.00 C ATOM 170 C PHE A 11 -6.845 2.827 -0.733 1.00 0.00 C ATOM 171 O PHE A 11 -5.763 3.192 -1.153 1.00 0.00 O ATOM 172 CB PHE A 11 -8.931 4.231 -0.771 1.00 0.00 C ATOM 173 CG PHE A 11 -8.282 5.576 -1.008 1.00 0.00 C ATOM 174 CD1 PHE A 11 -8.373 6.189 -2.264 1.00 0.00 C ATOM 175 CD2 PHE A 11 -7.589 6.211 0.032 1.00 0.00 C ATOM 176 CE1 PHE A 11 -7.773 7.435 -2.480 1.00 0.00 C ATOM 177 CE2 PHE A 11 -6.990 7.457 -0.185 1.00 0.00 C ATOM 178 CZ PHE A 11 -7.081 8.069 -1.441 1.00 0.00 C ATOM 0 H PHE A 11 -8.701 1.160 -0.927 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.854 3.443 -2.506 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.960 4.245 -1.129 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.968 4.017 0.297 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.906 5.700 -3.066 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.517 5.739 1.001 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.844 7.908 -3.449 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.457 7.947 0.617 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.617 9.030 -1.608 1.00 0.00 H new ATOM 188 N TRP A 12 -6.958 2.156 0.390 1.00 0.00 N ATOM 189 CA TRP A 12 -5.752 1.811 1.207 1.00 0.00 C ATOM 190 C TRP A 12 -4.754 0.959 0.413 1.00 0.00 C ATOM 191 O TRP A 12 -3.588 0.891 0.751 1.00 0.00 O ATOM 192 CB TRP A 12 -6.299 1.033 2.407 1.00 0.00 C ATOM 193 CG TRP A 12 -6.571 1.982 3.529 1.00 0.00 C ATOM 194 CD1 TRP A 12 -7.773 2.538 3.799 1.00 0.00 C ATOM 195 CD2 TRP A 12 -5.647 2.499 4.530 1.00 0.00 C ATOM 196 NE1 TRP A 12 -7.648 3.362 4.902 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.356 3.373 5.389 1.00 0.00 C ATOM 198 CE3 TRP A 12 -4.275 2.298 4.773 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -5.727 4.022 6.451 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -3.640 2.951 5.842 1.00 0.00 C ATOM 201 CH2 TRP A 12 -4.364 3.811 6.679 1.00 0.00 C ATOM 0 H TRP A 12 -7.843 1.830 0.778 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.203 2.704 1.507 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.213 0.509 2.129 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.581 0.276 2.722 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.683 2.366 3.243 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.417 3.897 5.307 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.708 1.638 4.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.289 4.684 7.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -2.587 2.789 6.020 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -3.869 4.310 7.499 1.00 0.00 H new ATOM 212 N PHE A 13 -5.192 0.323 -0.643 1.00 0.00 N ATOM 213 CA PHE A 13 -4.254 -0.512 -1.461 1.00 0.00 C ATOM 214 C PHE A 13 -3.109 0.354 -1.990 1.00 0.00 C ATOM 215 O PHE A 13 -1.971 -0.073 -2.046 1.00 0.00 O ATOM 216 CB PHE A 13 -5.090 -1.069 -2.618 1.00 0.00 C ATOM 217 CG PHE A 13 -4.956 -2.571 -2.656 1.00 0.00 C ATOM 218 CD1 PHE A 13 -5.598 -3.358 -1.691 1.00 0.00 C ATOM 219 CD2 PHE A 13 -4.192 -3.180 -3.659 1.00 0.00 C ATOM 220 CE1 PHE A 13 -5.476 -4.752 -1.730 1.00 0.00 C ATOM 221 CE2 PHE A 13 -4.069 -4.574 -3.697 1.00 0.00 C ATOM 222 CZ PHE A 13 -4.712 -5.360 -2.733 1.00 0.00 C ATOM 0 H PHE A 13 -6.156 0.344 -0.976 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.807 -1.315 -0.875 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.136 -0.789 -2.493 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.756 -0.639 -3.562 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.187 -2.889 -0.917 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.697 -2.574 -4.404 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.971 -5.358 -0.986 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.478 -5.043 -4.470 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.618 -6.436 -2.763 1.00 0.00 H new ATOM 232 N SER A 14 -3.404 1.575 -2.350 1.00 0.00 N ATOM 233 CA SER A 14 -2.335 2.497 -2.849 1.00 0.00 C ATOM 234 C SER A 14 -1.349 2.784 -1.717 1.00 0.00 C ATOM 235 O SER A 14 -0.154 2.878 -1.925 1.00 0.00 O ATOM 236 CB SER A 14 -3.059 3.774 -3.274 1.00 0.00 C ATOM 237 OG SER A 14 -3.792 3.521 -4.466 1.00 0.00 O ATOM 0 H SER A 14 -4.341 1.977 -2.321 1.00 0.00 H new ATOM 0 HA SER A 14 -1.770 2.072 -3.678 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.731 4.106 -2.483 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.340 4.577 -3.438 1.00 0.00 H new ATOM 0 HG SER A 14 -4.260 4.337 -4.742 1.00 0.00 H new ATOM 243 N LEU A 15 -1.854 2.894 -0.517 1.00 0.00 N ATOM 244 CA LEU A 15 -0.971 3.143 0.661 1.00 0.00 C ATOM 245 C LEU A 15 -0.059 1.928 0.867 1.00 0.00 C ATOM 246 O LEU A 15 1.117 2.067 1.144 1.00 0.00 O ATOM 247 CB LEU A 15 -1.932 3.323 1.849 1.00 0.00 C ATOM 248 CG LEU A 15 -1.172 3.782 3.104 1.00 0.00 C ATOM 249 CD1 LEU A 15 -0.484 2.582 3.760 1.00 0.00 C ATOM 250 CD2 LEU A 15 -0.119 4.831 2.728 1.00 0.00 C ATOM 0 H LEU A 15 -2.848 2.822 -0.300 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.328 4.015 0.539 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.698 4.055 1.595 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.445 2.383 2.053 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.882 4.222 3.804 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.053 2.912 4.649 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.233 1.843 4.043 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.219 2.136 3.056 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.414 5.149 3.624 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.588 4.399 2.020 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.609 5.691 2.272 1.00 0.00 H new ATOM 262 N LEU A 16 -0.594 0.738 0.712 1.00 0.00 N ATOM 263 CA LEU A 16 0.237 -0.496 0.875 1.00 0.00 C ATOM 264 C LEU A 16 1.326 -0.531 -0.200 1.00 0.00 C ATOM 265 O LEU A 16 2.459 -0.893 0.059 1.00 0.00 O ATOM 266 CB LEU A 16 -0.745 -1.666 0.706 1.00 0.00 C ATOM 267 CG LEU A 16 -0.090 -2.996 1.116 1.00 0.00 C ATOM 268 CD1 LEU A 16 0.771 -3.525 -0.035 1.00 0.00 C ATOM 269 CD2 LEU A 16 0.784 -2.797 2.360 1.00 0.00 C ATOM 0 H LEU A 16 -1.573 0.570 0.479 1.00 0.00 H new ATOM 0 HA LEU A 16 0.743 -0.538 1.840 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.633 -1.491 1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.074 -1.723 -0.332 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.875 -3.717 1.346 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.233 -4.467 0.260 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.145 -3.687 -0.913 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.548 -2.798 -0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.241 -3.746 2.639 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.565 -2.068 2.143 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.168 -2.435 3.183 1.00 0.00 H new ATOM 281 N LEU A 17 0.986 -0.134 -1.396 1.00 0.00 N ATOM 282 CA LEU A 17 1.993 -0.112 -2.502 1.00 0.00 C ATOM 283 C LEU A 17 3.128 0.849 -2.143 1.00 0.00 C ATOM 284 O LEU A 17 4.277 0.629 -2.478 1.00 0.00 O ATOM 285 CB LEU A 17 1.229 0.381 -3.735 1.00 0.00 C ATOM 286 CG LEU A 17 1.905 -0.148 -5.002 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.290 -1.496 -5.386 1.00 0.00 C ATOM 288 CD2 LEU A 17 1.695 0.849 -6.145 1.00 0.00 C ATOM 0 H LEU A 17 0.051 0.178 -1.658 1.00 0.00 H new ATOM 0 HA LEU A 17 2.442 -1.089 -2.679 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.194 0.042 -3.694 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.207 1.471 -3.750 1.00 0.00 H new ATOM 0 HG LEU A 17 2.972 -0.274 -4.818 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.772 -1.872 -6.288 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.436 -2.207 -4.573 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.223 -1.370 -5.570 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.176 0.474 -7.048 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.628 0.974 -6.327 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.132 1.810 -5.874 1.00 0.00 H new ATOM 300 N LEU A 18 2.804 1.901 -1.441 1.00 0.00 N ATOM 301 CA LEU A 18 3.842 2.887 -1.018 1.00 0.00 C ATOM 302 C LEU A 18 4.672 2.311 0.132 1.00 0.00 C ATOM 303 O LEU A 18 5.848 2.595 0.264 1.00 0.00 O ATOM 304 CB LEU A 18 3.060 4.123 -0.559 1.00 0.00 C ATOM 305 CG LEU A 18 3.958 5.359 -0.647 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.947 5.899 -2.080 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.434 6.437 0.305 1.00 0.00 C ATOM 0 H LEU A 18 1.855 2.122 -1.139 1.00 0.00 H new ATOM 0 HA LEU A 18 4.537 3.129 -1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.176 4.258 -1.181 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.711 3.986 0.465 1.00 0.00 H new ATOM 0 HG LEU A 18 4.976 5.088 -0.368 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.587 6.779 -2.142 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.318 5.132 -2.761 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.929 6.170 -2.359 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.073 7.318 0.244 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.416 6.706 0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.440 6.055 1.326 1.00 0.00 H new ATOM 319 N ALA A 19 4.065 1.493 0.954 1.00 0.00 N ATOM 320 CA ALA A 19 4.804 0.874 2.099 1.00 0.00 C ATOM 321 C ALA A 19 5.969 0.025 1.574 1.00 0.00 C ATOM 322 O ALA A 19 7.058 0.051 2.116 1.00 0.00 O ATOM 323 CB ALA A 19 3.776 -0.006 2.814 1.00 0.00 C ATOM 0 H ALA A 19 3.083 1.225 0.882 1.00 0.00 H new ATOM 0 HA ALA A 19 5.229 1.622 2.769 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.246 -0.494 3.668 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.947 0.611 3.160 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.402 -0.762 2.124 1.00 0.00 H new ATOM 329 N ALA A 20 5.748 -0.718 0.514 1.00 0.00 N ATOM 330 CA ALA A 20 6.844 -1.560 -0.062 1.00 0.00 C ATOM 331 C ALA A 20 7.992 -0.664 -0.546 1.00 0.00 C ATOM 332 O ALA A 20 9.153 -0.986 -0.375 1.00 0.00 O ATOM 333 CB ALA A 20 6.208 -2.303 -1.239 1.00 0.00 C ATOM 0 H ALA A 20 4.856 -0.777 0.024 1.00 0.00 H new ATOM 0 HA ALA A 20 7.262 -2.251 0.670 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.954 -2.942 -1.712 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.381 -2.916 -0.879 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.835 -1.582 -1.966 1.00 0.00 H new ATOM 339 N GLY A 21 7.672 0.465 -1.136 1.00 0.00 N ATOM 340 CA GLY A 21 8.736 1.395 -1.622 1.00 0.00 C ATOM 341 C GLY A 21 9.514 1.951 -0.425 1.00 0.00 C ATOM 342 O GLY A 21 10.719 2.098 -0.476 1.00 0.00 O ATOM 0 H GLY A 21 6.716 0.781 -1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.412 0.870 -2.297 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.289 2.211 -2.190 1.00 0.00 H new ATOM 346 N VAL A 22 8.831 2.254 0.657 1.00 0.00 N ATOM 347 CA VAL A 22 9.528 2.793 1.869 1.00 0.00 C ATOM 348 C VAL A 22 10.527 1.754 2.401 1.00 0.00 C ATOM 349 O VAL A 22 11.628 2.090 2.797 1.00 0.00 O ATOM 350 CB VAL A 22 8.412 3.060 2.893 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.022 3.450 4.243 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.523 4.205 2.397 1.00 0.00 C ATOM 0 H VAL A 22 7.821 2.151 0.751 1.00 0.00 H new ATOM 0 HA VAL A 22 10.096 3.699 1.656 1.00 0.00 H new ATOM 0 HB VAL A 22 7.817 2.154 3.011 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.225 3.637 4.962 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.654 2.639 4.605 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.622 4.352 4.124 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.733 4.393 3.124 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.125 5.106 2.274 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.078 3.932 1.440 1.00 0.00 H new ATOM 362 N GLY A 23 10.154 0.494 2.399 1.00 0.00 N ATOM 363 CA GLY A 23 11.081 -0.571 2.889 1.00 0.00 C ATOM 364 C GLY A 23 12.314 -0.623 1.981 1.00 0.00 C ATOM 365 O GLY A 23 13.436 -0.651 2.448 1.00 0.00 O ATOM 0 H GLY A 23 9.245 0.160 2.078 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.380 -0.365 3.917 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.576 -1.537 2.892 1.00 0.00 H new ATOM 369 N ILE A 24 12.110 -0.618 0.685 1.00 0.00 N ATOM 370 CA ILE A 24 13.270 -0.648 -0.260 1.00 0.00 C ATOM 371 C ILE A 24 14.066 0.659 -0.139 1.00 0.00 C ATOM 372 O ILE A 24 15.274 0.662 -0.263 1.00 0.00 O ATOM 373 CB ILE A 24 12.658 -0.789 -1.662 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.925 -2.134 -1.781 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.763 -0.717 -2.721 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.886 -3.287 -1.466 1.00 0.00 C ATOM 0 H ILE A 24 11.192 -0.594 0.242 1.00 0.00 H new ATOM 0 HA ILE A 24 13.958 -1.467 -0.048 1.00 0.00 H new ATOM 0 HB ILE A 24 11.949 0.024 -1.821 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.079 -2.158 -1.095 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.523 -2.250 -2.787 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.323 -0.818 -3.713 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.276 0.242 -2.647 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.477 -1.524 -2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.357 -4.236 -1.553 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.718 -3.270 -2.170 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.267 -3.176 -0.451 1.00 0.00 H new ATOM 388 N TYR A 25 13.402 1.764 0.122 1.00 0.00 N ATOM 389 CA TYR A 25 14.135 3.060 0.273 1.00 0.00 C ATOM 390 C TYR A 25 15.097 2.978 1.468 1.00 0.00 C ATOM 391 O TYR A 25 16.098 3.667 1.516 1.00 0.00 O ATOM 392 CB TYR A 25 13.061 4.122 0.518 1.00 0.00 C ATOM 393 CG TYR A 25 13.728 5.469 0.655 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.121 6.175 -0.488 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.964 6.005 1.926 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.747 7.419 -0.359 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.591 7.248 2.054 1.00 0.00 C ATOM 398 CZ TYR A 25 14.982 7.956 0.912 1.00 0.00 C ATOM 399 OH TYR A 25 15.601 9.180 1.039 1.00 0.00 O ATOM 0 H TYR A 25 12.390 1.822 0.236 1.00 0.00 H new ATOM 0 HA TYR A 25 14.731 3.297 -0.609 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.349 4.136 -0.308 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.497 3.887 1.421 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.941 5.760 -1.469 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.662 5.459 2.807 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.049 7.965 -1.240 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.774 7.662 3.035 1.00 0.00 H new ATOM 0 HH TYR A 25 15.686 9.406 1.989 1.00 0.00 H new ATOM 409 N LEU A 26 14.807 2.122 2.420 1.00 0.00 N ATOM 410 CA LEU A 26 15.713 1.965 3.595 1.00 0.00 C ATOM 411 C LEU A 26 16.887 1.055 3.206 1.00 0.00 C ATOM 412 O LEU A 26 17.959 1.137 3.772 1.00 0.00 O ATOM 413 CB LEU A 26 14.859 1.306 4.684 1.00 0.00 C ATOM 414 CG LEU A 26 14.511 2.339 5.761 1.00 0.00 C ATOM 415 CD1 LEU A 26 13.231 3.080 5.369 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.296 1.626 7.099 1.00 0.00 C ATOM 0 H LEU A 26 13.979 1.526 2.431 1.00 0.00 H new ATOM 0 HA LEU A 26 16.127 2.914 3.937 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.947 0.899 4.248 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.400 0.471 5.129 1.00 0.00 H new ATOM 0 HG LEU A 26 15.329 3.054 5.854 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.986 3.814 6.137 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.382 3.588 4.416 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.412 2.367 5.274 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.048 2.359 7.866 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.479 0.911 7.003 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.208 1.099 7.381 1.00 0.00 H new ATOM 428 N LEU A 27 16.687 0.193 2.231 1.00 0.00 N ATOM 429 CA LEU A 27 17.782 -0.721 1.786 1.00 0.00 C ATOM 430 C LEU A 27 17.952 -0.683 0.250 1.00 0.00 C ATOM 431 O LEU A 27 17.975 -1.720 -0.386 1.00 0.00 O ATOM 432 CB LEU A 27 17.323 -2.112 2.237 1.00 0.00 C ATOM 433 CG LEU A 27 18.543 -3.020 2.431 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.493 -3.654 3.823 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.537 -4.125 1.370 1.00 0.00 C ATOM 0 H LEU A 27 15.807 0.087 1.726 1.00 0.00 H new ATOM 0 HA LEU A 27 18.747 -0.437 2.206 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.762 -2.036 3.168 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.651 -2.543 1.494 1.00 0.00 H new ATOM 0 HG LEU A 27 19.452 -2.427 2.332 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.361 -4.299 3.960 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.500 -2.870 4.580 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.582 -4.245 3.921 1.00 0.00 H new ATOM 0 HD21 LEU A 27 19.405 -4.769 1.510 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.627 -4.717 1.466 1.00 0.00 H new ATOM 0 HD23 LEU A 27 18.575 -3.676 0.377 1.00 0.00 H new ATOM 447 N PRO A 28 18.072 0.505 -0.308 1.00 0.00 N ATOM 448 CA PRO A 28 18.242 0.641 -1.769 1.00 0.00 C ATOM 449 C PRO A 28 19.732 0.626 -2.145 1.00 0.00 C ATOM 450 O PRO A 28 20.090 0.381 -3.282 1.00 0.00 O ATOM 451 CB PRO A 28 17.617 2.002 -2.063 1.00 0.00 C ATOM 452 CG PRO A 28 17.696 2.779 -0.777 1.00 0.00 C ATOM 453 CD PRO A 28 18.061 1.821 0.337 1.00 0.00 C ATOM 0 HA PRO A 28 17.785 -0.170 -2.336 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.154 2.514 -2.862 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.583 1.894 -2.391 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.442 3.570 -0.857 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.741 3.261 -0.566 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.033 2.062 0.766 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.335 1.860 1.149 1.00 0.00 H new ATOM 461 N ASN A 29 20.598 0.887 -1.197 1.00 0.00 N ATOM 462 CA ASN A 29 22.066 0.891 -1.487 1.00 0.00 C ATOM 463 C ASN A 29 22.630 -0.532 -1.388 1.00 0.00 C ATOM 464 O ASN A 29 23.506 -0.908 -2.145 1.00 0.00 O ATOM 465 CB ASN A 29 22.687 1.795 -0.413 1.00 0.00 C ATOM 466 CG ASN A 29 21.910 3.115 -0.331 1.00 0.00 C ATOM 467 OD1 ASN A 29 21.103 3.306 0.559 1.00 0.00 O ATOM 468 ND2 ASN A 29 22.114 4.039 -1.230 1.00 0.00 N ATOM 0 H ASN A 29 20.350 1.098 -0.230 1.00 0.00 H new ATOM 0 HA ASN A 29 22.285 1.249 -2.493 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.669 1.292 0.554 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.732 1.992 -0.651 1.00 0.00 H new ATOM 0 HD21 ASN A 29 21.598 4.917 -1.185 1.00 0.00 H new ATOM 0 HD22 ASN A 29 22.790 3.883 -1.978 1.00 0.00 H new ATOM 475 N ARG A 30 22.129 -1.324 -0.462 1.00 0.00 N ATOM 476 CA ARG A 30 22.621 -2.733 -0.298 1.00 0.00 C ATOM 477 C ARG A 30 24.123 -2.752 0.054 1.00 0.00 C ATOM 478 O ARG A 30 24.574 -1.819 0.701 1.00 0.00 O ATOM 479 CB ARG A 30 22.356 -3.411 -1.650 1.00 0.00 C ATOM 480 CG ARG A 30 21.886 -4.851 -1.420 1.00 0.00 C ATOM 481 CD ARG A 30 21.230 -5.388 -2.697 1.00 0.00 C ATOM 482 NE ARG A 30 22.359 -5.648 -3.635 1.00 0.00 N ATOM 483 CZ ARG A 30 22.816 -6.862 -3.790 1.00 0.00 C ATOM 484 NH1 ARG A 30 22.289 -7.648 -4.692 1.00 0.00 N ATOM 485 NH2 ARG A 30 23.800 -7.289 -3.042 1.00 0.00 N ATOM 486 OXT ARG A 30 24.792 -3.705 -0.316 1.00 0.00 O ATOM 0 H ARG A 30 21.395 -1.051 0.191 1.00 0.00 H new ATOM 0 HA ARG A 30 22.115 -3.251 0.516 1.00 0.00 H new ATOM 0 HB2 ARG A 30 21.600 -2.855 -2.205 1.00 0.00 H new ATOM 0 HB3 ARG A 30 23.263 -3.406 -2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 30 22.731 -5.480 -1.141 1.00 0.00 H new ATOM 0 HG3 ARG A 30 21.177 -4.885 -0.593 1.00 0.00 H new ATOM 0 HD2 ARG A 30 20.666 -6.299 -2.497 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.530 -4.665 -3.114 1.00 0.00 H new ATOM 0 HE ARG A 30 22.775 -4.877 -4.157 1.00 0.00 H new ATOM 0 HH11 ARG A 30 21.521 -7.313 -5.274 1.00 0.00 H new ATOM 0 HH12 ARG A 30 22.645 -8.596 -4.813 1.00 0.00 H new ATOM 0 HH21 ARG A 30 24.210 -6.674 -2.339 1.00 0.00 H new ATOM 0 HH22 ARG A 30 24.158 -8.237 -3.162 1.00 0.00 H new TER 500 ARG A 30