USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 266 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 ASN : amide:sc= -0.241 X(o=-0.24,f=-0.24) USER MOD Single : A 1 ASN N :NH3+ -156:sc= 0.0099 (180deg=-0.511) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0431 K(o=-0.043,f=-0.7) USER MOD Single : A 15 GLN : amide:sc= -1.2 X(o=-1.2,f=-0.99) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.49 USER MOD Single : A 23 CYS SG : rot -162:sc= -4.92! USER MOD Single : A 24 GLN : amide:sc= -2.37 K(o=-2.4,f=-0.72) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 99:sc= 0.179 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -24.524 3.909 1.234 1.00 0.00 N ATOM 2 CA ASN A 1 -25.480 2.951 1.860 1.00 0.00 C ATOM 3 C ASN A 1 -24.889 2.423 3.170 1.00 0.00 C ATOM 4 O ASN A 1 -24.243 3.143 3.906 1.00 0.00 O ATOM 5 CB ASN A 1 -25.730 1.784 0.902 1.00 0.00 C ATOM 6 CG ASN A 1 -25.946 2.324 -0.513 1.00 0.00 C ATOM 7 OD1 ASN A 1 -25.251 1.944 -1.434 1.00 0.00 O ATOM 8 ND2 ASN A 1 -26.889 3.201 -0.726 1.00 0.00 N ATOM 0 H1 ASN A 1 -25.042 4.557 0.607 1.00 0.00 H new ATOM 0 H2 ASN A 1 -24.044 4.456 1.977 1.00 0.00 H new ATOM 0 H3 ASN A 1 -23.818 3.383 0.681 1.00 0.00 H new ATOM 0 HA ASN A 1 -26.422 3.458 2.067 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -24.882 1.100 0.916 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -26.603 1.216 1.223 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -27.042 3.567 -1.666 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -27.473 3.520 0.047 1.00 0.00 H new ATOM 17 N GLU A 2 -25.107 1.170 3.469 1.00 0.00 N ATOM 18 CA GLU A 2 -24.559 0.598 4.731 1.00 0.00 C ATOM 19 C GLU A 2 -23.029 0.677 4.705 1.00 0.00 C ATOM 20 O GLU A 2 -22.457 1.748 4.719 1.00 0.00 O ATOM 21 CB GLU A 2 -25.006 -0.862 4.864 1.00 0.00 C ATOM 22 CG GLU A 2 -24.888 -1.559 3.507 1.00 0.00 C ATOM 23 CD GLU A 2 -25.032 -3.070 3.694 1.00 0.00 C ATOM 24 OE1 GLU A 2 -25.993 -3.479 4.324 1.00 0.00 O ATOM 25 OE2 GLU A 2 -24.179 -3.793 3.205 1.00 0.00 O ATOM 0 H GLU A 2 -25.641 0.519 2.893 1.00 0.00 H new ATOM 0 HA GLU A 2 -24.931 1.166 5.584 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -24.391 -1.376 5.603 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -26.035 -0.907 5.219 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -25.658 -1.191 2.829 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -23.925 -1.329 3.051 1.00 0.00 H new ATOM 32 N LEU A 3 -22.360 -0.445 4.667 1.00 0.00 N ATOM 33 CA LEU A 3 -20.868 -0.420 4.640 1.00 0.00 C ATOM 34 C LEU A 3 -20.385 0.557 3.577 1.00 0.00 C ATOM 35 O LEU A 3 -21.139 1.009 2.739 1.00 0.00 O ATOM 36 CB LEU A 3 -20.320 -1.798 4.264 1.00 0.00 C ATOM 37 CG LEU A 3 -20.899 -2.906 5.163 1.00 0.00 C ATOM 38 CD1 LEU A 3 -19.969 -4.117 5.109 1.00 0.00 C ATOM 39 CD2 LEU A 3 -21.011 -2.440 6.621 1.00 0.00 C ATOM 0 H LEU A 3 -22.780 -1.374 4.654 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.521 -0.125 5.630 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -20.559 -2.013 3.222 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.233 -1.793 4.347 1.00 0.00 H new ATOM 0 HG LEU A 3 -21.896 -3.158 4.801 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -20.367 -4.910 5.742 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.896 -4.474 4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.979 -3.832 5.465 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -21.423 -3.245 7.230 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -20.023 -2.172 6.994 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -21.667 -1.571 6.676 1.00 0.00 H new ATOM 51 N ASP A 4 -19.115 0.848 3.580 1.00 0.00 N ATOM 52 CA ASP A 4 -18.564 1.743 2.548 1.00 0.00 C ATOM 53 C ASP A 4 -18.393 0.925 1.282 1.00 0.00 C ATOM 54 O ASP A 4 -18.626 -0.268 1.274 1.00 0.00 O ATOM 55 CB ASP A 4 -17.220 2.289 3.002 1.00 0.00 C ATOM 56 CG ASP A 4 -17.433 3.368 4.066 1.00 0.00 C ATOM 57 OD1 ASP A 4 -18.012 3.052 5.092 1.00 0.00 O ATOM 58 OD2 ASP A 4 -17.013 4.490 3.837 1.00 0.00 O ATOM 0 H ASP A 4 -18.439 0.499 4.259 1.00 0.00 H new ATOM 0 HA ASP A 4 -19.231 2.587 2.372 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.607 1.483 3.406 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.680 2.705 2.152 1.00 0.00 H new ATOM 63 N VAL A 5 -18.024 1.553 0.209 1.00 0.00 N ATOM 64 CA VAL A 5 -17.876 0.822 -1.081 1.00 0.00 C ATOM 65 C VAL A 5 -16.399 0.524 -1.387 1.00 0.00 C ATOM 66 O VAL A 5 -16.044 -0.616 -1.612 1.00 0.00 O ATOM 67 CB VAL A 5 -18.554 1.675 -2.165 1.00 0.00 C ATOM 68 CG1 VAL A 5 -17.918 1.439 -3.544 1.00 0.00 C ATOM 69 CG2 VAL A 5 -20.047 1.319 -2.190 1.00 0.00 C ATOM 0 H VAL A 5 -17.816 2.551 0.165 1.00 0.00 H new ATOM 0 HA VAL A 5 -18.358 -0.155 -1.037 1.00 0.00 H new ATOM 0 HB VAL A 5 -18.422 2.731 -1.931 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -18.421 2.057 -4.287 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.861 1.703 -3.507 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -18.020 0.389 -3.817 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -20.550 1.913 -2.953 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -20.165 0.260 -2.419 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -20.488 1.531 -1.216 1.00 0.00 H new ATOM 79 N PRO A 6 -15.539 1.503 -1.399 1.00 0.00 N ATOM 80 CA PRO A 6 -14.101 1.278 -1.684 1.00 0.00 C ATOM 81 C PRO A 6 -13.360 0.849 -0.433 1.00 0.00 C ATOM 82 O PRO A 6 -12.163 0.962 -0.327 1.00 0.00 O ATOM 83 CB PRO A 6 -13.661 2.652 -2.153 1.00 0.00 C ATOM 84 CG PRO A 6 -14.413 3.565 -1.262 1.00 0.00 C ATOM 85 CD PRO A 6 -15.799 2.934 -1.145 1.00 0.00 C ATOM 0 HA PRO A 6 -13.906 0.487 -2.408 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.584 2.787 -2.053 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.907 2.818 -3.202 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -13.933 3.652 -0.287 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.469 4.570 -1.680 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -16.233 3.096 -0.158 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -16.495 3.352 -1.872 1.00 0.00 H new ATOM 93 N GLU A 7 -14.081 0.350 0.515 1.00 0.00 N ATOM 94 CA GLU A 7 -13.453 -0.093 1.784 1.00 0.00 C ATOM 95 C GLU A 7 -12.214 -0.935 1.478 1.00 0.00 C ATOM 96 O GLU A 7 -11.251 -0.917 2.217 1.00 0.00 O ATOM 97 CB GLU A 7 -14.486 -0.902 2.602 1.00 0.00 C ATOM 98 CG GLU A 7 -14.346 -0.582 4.089 1.00 0.00 C ATOM 99 CD GLU A 7 -15.137 -1.602 4.910 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.093 -2.772 4.565 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.773 -1.197 5.869 1.00 0.00 O ATOM 0 H GLU A 7 -15.092 0.226 0.469 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.140 0.771 2.371 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.495 -0.665 2.265 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.337 -1.969 2.436 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.295 -0.603 4.379 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.712 0.425 4.291 1.00 0.00 H new ATOM 108 N GLN A 8 -12.205 -1.647 0.383 1.00 0.00 N ATOM 109 CA GLN A 8 -10.992 -2.442 0.052 1.00 0.00 C ATOM 110 C GLN A 8 -9.799 -1.489 0.093 1.00 0.00 C ATOM 111 O GLN A 8 -8.753 -1.799 0.608 1.00 0.00 O ATOM 112 CB GLN A 8 -11.137 -3.057 -1.345 1.00 0.00 C ATOM 113 CG GLN A 8 -12.579 -3.534 -1.545 1.00 0.00 C ATOM 114 CD GLN A 8 -12.638 -4.515 -2.717 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.700 -4.110 -3.862 1.00 0.00 O ATOM 116 NE2 GLN A 8 -12.623 -5.796 -2.477 1.00 0.00 N ATOM 0 H GLN A 8 -12.973 -1.711 -0.286 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.853 -3.256 0.763 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.877 -2.322 -2.107 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.447 -3.893 -1.460 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.943 -4.015 -0.637 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.231 -2.682 -1.738 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.571 -6.134 -1.516 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.663 -6.460 -3.250 1.00 0.00 H new ATOM 125 N VAL A 9 -9.984 -0.311 -0.426 1.00 0.00 N ATOM 126 CA VAL A 9 -8.913 0.714 -0.404 1.00 0.00 C ATOM 127 C VAL A 9 -8.361 0.818 1.010 1.00 0.00 C ATOM 128 O VAL A 9 -7.257 0.413 1.301 1.00 0.00 O ATOM 129 CB VAL A 9 -9.528 2.061 -0.780 1.00 0.00 C ATOM 130 CG1 VAL A 9 -8.484 3.168 -0.638 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.045 1.995 -2.212 1.00 0.00 C ATOM 0 H VAL A 9 -10.850 -0.011 -0.873 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.119 0.444 -1.100 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.359 2.284 -0.111 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.930 4.125 -0.908 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.134 3.208 0.394 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.642 2.961 -1.298 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.485 2.954 -2.485 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.219 1.769 -2.887 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.801 1.214 -2.290 1.00 0.00 H new ATOM 141 N ASP A 10 -9.144 1.354 1.895 1.00 0.00 N ATOM 142 CA ASP A 10 -8.699 1.494 3.307 1.00 0.00 C ATOM 143 C ASP A 10 -8.035 0.197 3.762 1.00 0.00 C ATOM 144 O ASP A 10 -7.064 0.211 4.484 1.00 0.00 O ATOM 145 CB ASP A 10 -9.922 1.798 4.166 1.00 0.00 C ATOM 146 CG ASP A 10 -9.539 1.758 5.646 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.729 2.576 6.049 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.063 0.912 6.350 1.00 0.00 O ATOM 0 H ASP A 10 -10.082 1.705 1.702 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.975 2.303 3.403 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.322 2.779 3.911 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.709 1.071 3.965 1.00 0.00 H new ATOM 153 N LYS A 11 -8.532 -0.920 3.314 1.00 0.00 N ATOM 154 CA LYS A 11 -7.907 -2.215 3.694 1.00 0.00 C ATOM 155 C LYS A 11 -6.622 -2.379 2.888 1.00 0.00 C ATOM 156 O LYS A 11 -5.603 -2.800 3.394 1.00 0.00 O ATOM 157 CB LYS A 11 -8.852 -3.371 3.372 1.00 0.00 C ATOM 158 CG LYS A 11 -10.130 -3.247 4.199 1.00 0.00 C ATOM 159 CD LYS A 11 -11.088 -4.381 3.827 1.00 0.00 C ATOM 160 CE LYS A 11 -12.483 -4.069 4.367 1.00 0.00 C ATOM 161 NZ LYS A 11 -13.320 -5.301 4.320 1.00 0.00 N ATOM 0 H LYS A 11 -9.344 -0.992 2.701 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.696 -2.222 4.763 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.095 -3.368 2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.363 -4.322 3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.894 -3.290 5.262 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.603 -2.282 4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.124 -4.500 2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.729 -5.324 4.240 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.415 -3.702 5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.946 -3.279 3.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.270 -5.090 4.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.395 -5.633 3.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.880 -6.042 4.903 1.00 0.00 H new ATOM 175 N LEU A 12 -6.663 -2.022 1.635 1.00 0.00 N ATOM 176 CA LEU A 12 -5.454 -2.121 0.791 1.00 0.00 C ATOM 177 C LEU A 12 -4.358 -1.331 1.484 1.00 0.00 C ATOM 178 O LEU A 12 -3.309 -1.846 1.808 1.00 0.00 O ATOM 179 CB LEU A 12 -5.747 -1.522 -0.570 1.00 0.00 C ATOM 180 CG LEU A 12 -6.718 -2.382 -1.442 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.075 -2.618 -2.797 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.047 -3.765 -0.853 1.00 0.00 C ATOM 0 H LEU A 12 -7.492 -1.664 1.161 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.148 -3.158 0.654 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.177 -0.530 -0.435 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.809 -1.392 -1.109 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.649 -1.817 -1.496 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.742 -3.217 -3.417 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.890 -1.660 -3.284 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.131 -3.146 -2.665 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.726 -4.293 -1.522 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.128 -4.340 -0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.520 -3.642 0.121 1.00 0.00 H new ATOM 194 N ILE A 13 -4.625 -0.082 1.748 1.00 0.00 N ATOM 195 CA ILE A 13 -3.657 0.779 2.460 1.00 0.00 C ATOM 196 C ILE A 13 -2.974 -0.017 3.587 1.00 0.00 C ATOM 197 O ILE A 13 -1.766 -0.005 3.725 1.00 0.00 O ATOM 198 CB ILE A 13 -4.467 1.949 3.045 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.518 3.105 2.041 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.852 2.440 4.361 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.268 2.692 0.776 1.00 0.00 C ATOM 0 H ILE A 13 -5.496 0.383 1.491 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.875 1.138 1.791 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.478 1.594 3.245 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.009 3.966 2.495 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.505 3.414 1.784 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.444 3.267 4.753 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.843 1.625 5.085 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.831 2.777 4.182 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.292 3.529 0.078 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.761 1.846 0.312 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.288 2.406 1.034 1.00 0.00 H new ATOM 213 N GLN A 14 -3.745 -0.686 4.399 1.00 0.00 N ATOM 214 CA GLN A 14 -3.152 -1.453 5.521 1.00 0.00 C ATOM 215 C GLN A 14 -2.133 -2.451 4.987 1.00 0.00 C ATOM 216 O GLN A 14 -1.030 -2.548 5.487 1.00 0.00 O ATOM 217 CB GLN A 14 -4.254 -2.195 6.275 1.00 0.00 C ATOM 218 CG GLN A 14 -5.212 -1.187 6.913 1.00 0.00 C ATOM 219 CD GLN A 14 -6.064 -1.885 7.976 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.556 -2.646 8.775 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.347 -1.654 8.017 1.00 0.00 N ATOM 0 H GLN A 14 -4.762 -0.732 4.331 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.652 -0.763 6.200 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.799 -2.847 5.593 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.816 -2.832 7.044 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.648 -0.370 7.364 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.854 -0.748 6.150 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.772 -1.015 7.345 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.926 -2.113 8.721 1.00 0.00 H new ATOM 230 N GLN A 15 -2.477 -3.196 3.973 1.00 0.00 N ATOM 231 CA GLN A 15 -1.495 -4.175 3.429 1.00 0.00 C ATOM 232 C GLN A 15 -0.549 -3.447 2.480 1.00 0.00 C ATOM 233 O GLN A 15 0.374 -4.023 1.944 1.00 0.00 O ATOM 234 CB GLN A 15 -2.215 -5.301 2.686 1.00 0.00 C ATOM 235 CG GLN A 15 -3.270 -4.723 1.750 1.00 0.00 C ATOM 236 CD GLN A 15 -3.873 -5.849 0.911 1.00 0.00 C ATOM 237 OE1 GLN A 15 -4.052 -6.952 1.389 1.00 0.00 O ATOM 238 NE2 GLN A 15 -4.195 -5.617 -0.331 1.00 0.00 N ATOM 0 H GLN A 15 -3.382 -3.171 3.503 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.931 -4.616 4.251 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.495 -5.889 2.116 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.684 -5.977 3.401 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.050 -4.225 2.326 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.823 -3.970 1.101 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.045 -4.691 -0.732 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.597 -6.361 -0.901 1.00 0.00 H new ATOM 247 N ALA A 16 -0.771 -2.177 2.279 1.00 0.00 N ATOM 248 CA ALA A 16 0.111 -1.386 1.376 1.00 0.00 C ATOM 249 C ALA A 16 1.263 -0.800 2.198 1.00 0.00 C ATOM 250 O ALA A 16 2.372 -0.663 1.723 1.00 0.00 O ATOM 251 CB ALA A 16 -0.715 -0.262 0.742 1.00 0.00 C ATOM 0 H ALA A 16 -1.533 -1.649 2.706 1.00 0.00 H new ATOM 0 HA ALA A 16 0.521 -2.018 0.588 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.081 0.325 0.078 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.538 -0.693 0.171 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.115 0.382 1.525 1.00 0.00 H new ATOM 257 N THR A 17 1.013 -0.461 3.436 1.00 0.00 N ATOM 258 CA THR A 17 2.092 0.094 4.283 1.00 0.00 C ATOM 259 C THR A 17 3.280 -0.876 4.235 1.00 0.00 C ATOM 260 O THR A 17 4.426 -0.473 4.249 1.00 0.00 O ATOM 261 CB THR A 17 1.546 0.255 5.713 1.00 0.00 C ATOM 262 OG1 THR A 17 0.967 1.546 5.847 1.00 0.00 O ATOM 263 CG2 THR A 17 2.659 0.094 6.747 1.00 0.00 C ATOM 0 H THR A 17 0.104 -0.547 3.891 1.00 0.00 H new ATOM 0 HA THR A 17 2.427 1.070 3.931 1.00 0.00 H new ATOM 0 HB THR A 17 0.798 -0.518 5.888 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.616 1.654 6.755 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.245 0.213 7.748 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.103 -0.897 6.653 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.424 0.852 6.579 1.00 0.00 H new ATOM 271 N SER A 18 3.008 -2.151 4.159 1.00 0.00 N ATOM 272 CA SER A 18 4.110 -3.143 4.087 1.00 0.00 C ATOM 273 C SER A 18 4.809 -2.984 2.734 1.00 0.00 C ATOM 274 O SER A 18 6.016 -2.874 2.656 1.00 0.00 O ATOM 275 CB SER A 18 3.529 -4.553 4.223 1.00 0.00 C ATOM 276 OG SER A 18 2.257 -4.601 3.590 1.00 0.00 O ATOM 0 H SER A 18 2.067 -2.545 4.144 1.00 0.00 H new ATOM 0 HA SER A 18 4.827 -2.983 4.892 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.201 -5.281 3.769 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.434 -4.820 5.276 1.00 0.00 H new ATOM 0 HG SER A 18 1.884 -5.503 3.674 1.00 0.00 H new ATOM 282 N ILE A 19 4.051 -2.949 1.670 1.00 0.00 N ATOM 283 CA ILE A 19 4.640 -2.777 0.328 1.00 0.00 C ATOM 284 C ILE A 19 5.587 -1.568 0.367 1.00 0.00 C ATOM 285 O ILE A 19 6.633 -1.567 -0.253 1.00 0.00 O ATOM 286 CB ILE A 19 3.471 -2.549 -0.661 1.00 0.00 C ATOM 287 CG1 ILE A 19 2.953 -3.896 -1.213 1.00 0.00 C ATOM 288 CG2 ILE A 19 3.902 -1.655 -1.820 1.00 0.00 C ATOM 289 CD1 ILE A 19 2.011 -4.558 -0.206 1.00 0.00 C ATOM 0 H ILE A 19 3.035 -3.034 1.684 1.00 0.00 H new ATOM 0 HA ILE A 19 5.213 -3.649 0.012 1.00 0.00 H new ATOM 0 HB ILE A 19 2.668 -2.054 -0.115 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.431 -3.733 -2.156 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.793 -4.557 -1.424 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.062 -1.511 -2.500 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.226 -0.689 -1.433 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.726 -2.126 -2.356 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.655 -5.506 -0.610 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.545 -4.739 0.727 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.161 -3.902 -0.017 1.00 0.00 H new ATOM 301 N GLU A 20 5.232 -0.548 1.099 1.00 0.00 N ATOM 302 CA GLU A 20 6.116 0.646 1.185 1.00 0.00 C ATOM 303 C GLU A 20 7.494 0.197 1.662 1.00 0.00 C ATOM 304 O GLU A 20 8.505 0.492 1.055 1.00 0.00 O ATOM 305 CB GLU A 20 5.526 1.648 2.183 1.00 0.00 C ATOM 306 CG GLU A 20 6.176 3.020 1.984 1.00 0.00 C ATOM 307 CD GLU A 20 5.479 4.050 2.875 1.00 0.00 C ATOM 308 OE1 GLU A 20 4.420 4.516 2.491 1.00 0.00 O ATOM 309 OE2 GLU A 20 6.018 4.355 3.926 1.00 0.00 O ATOM 0 H GLU A 20 4.369 -0.491 1.640 1.00 0.00 H new ATOM 0 HA GLU A 20 6.198 1.123 0.208 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.448 1.722 2.043 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.692 1.301 3.203 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.237 2.970 2.229 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.104 3.320 0.939 1.00 0.00 H new ATOM 316 N ARG A 21 7.534 -0.522 2.747 1.00 0.00 N ATOM 317 CA ARG A 21 8.831 -1.009 3.277 1.00 0.00 C ATOM 318 C ARG A 21 9.532 -1.855 2.211 1.00 0.00 C ATOM 319 O ARG A 21 10.743 -1.892 2.129 1.00 0.00 O ATOM 320 CB ARG A 21 8.568 -1.847 4.527 1.00 0.00 C ATOM 321 CG ARG A 21 7.541 -1.122 5.424 1.00 0.00 C ATOM 322 CD ARG A 21 7.803 -1.436 6.898 1.00 0.00 C ATOM 323 NE ARG A 21 7.578 -2.885 7.156 1.00 0.00 N ATOM 324 CZ ARG A 21 7.711 -3.355 8.367 1.00 0.00 C ATOM 325 NH1 ARG A 21 8.059 -2.559 9.342 1.00 0.00 N ATOM 326 NH2 ARG A 21 7.500 -4.622 8.605 1.00 0.00 N ATOM 0 H ARG A 21 6.716 -0.794 3.292 1.00 0.00 H new ATOM 0 HA ARG A 21 9.473 -0.166 3.534 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.192 -2.831 4.246 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.497 -2.006 5.074 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.600 -0.046 5.259 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.531 -1.431 5.154 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.826 -1.166 7.160 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.144 -0.839 7.529 1.00 0.00 H new ATOM 0 HE ARG A 21 7.321 -3.508 6.390 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.227 -1.570 9.158 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.163 -2.926 10.288 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.231 -5.246 7.844 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.604 -4.987 9.552 1.00 0.00 H new ATOM 340 N LEU A 22 8.774 -2.524 1.382 1.00 0.00 N ATOM 341 CA LEU A 22 9.390 -3.355 0.309 1.00 0.00 C ATOM 342 C LEU A 22 9.735 -2.461 -0.879 1.00 0.00 C ATOM 343 O LEU A 22 10.885 -2.300 -1.238 1.00 0.00 O ATOM 344 CB LEU A 22 8.401 -4.426 -0.155 1.00 0.00 C ATOM 345 CG LEU A 22 7.846 -5.213 1.030 1.00 0.00 C ATOM 346 CD1 LEU A 22 7.190 -6.490 0.513 1.00 0.00 C ATOM 347 CD2 LEU A 22 8.964 -5.589 2.012 1.00 0.00 C ATOM 0 H LEU A 22 7.754 -2.530 1.403 1.00 0.00 H new ATOM 0 HA LEU A 22 10.289 -3.833 0.699 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.582 -3.957 -0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.896 -5.107 -0.848 1.00 0.00 H new ATOM 0 HG LEU A 22 7.119 -4.591 1.552 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.790 -7.059 1.352 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.380 -6.232 -0.169 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.930 -7.092 -0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.542 -6.149 2.847 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.706 -6.203 1.501 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.439 -4.682 2.386 1.00 0.00 H new ATOM 359 N CYS A 23 8.741 -1.890 -1.499 1.00 0.00 N ATOM 360 CA CYS A 23 8.992 -1.012 -2.675 1.00 0.00 C ATOM 361 C CYS A 23 10.155 -0.056 -2.376 1.00 0.00 C ATOM 362 O CYS A 23 11.068 0.087 -3.164 1.00 0.00 O ATOM 363 CB CYS A 23 7.704 -0.237 -2.999 1.00 0.00 C ATOM 364 SG CYS A 23 7.623 1.306 -2.050 1.00 0.00 S ATOM 0 H CYS A 23 7.760 -1.994 -1.240 1.00 0.00 H new ATOM 0 HA CYS A 23 9.270 -1.613 -3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 23 7.666 -0.015 -4.066 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.836 -0.855 -2.771 1.00 0.00 H new ATOM 0 HG CYS A 23 6.400 1.745 -2.040 1.00 0.00 H new ATOM 370 N GLN A 24 10.143 0.590 -1.241 1.00 0.00 N ATOM 371 CA GLN A 24 11.254 1.515 -0.903 1.00 0.00 C ATOM 372 C GLN A 24 12.584 0.789 -1.121 1.00 0.00 C ATOM 373 O GLN A 24 13.610 1.397 -1.349 1.00 0.00 O ATOM 374 CB GLN A 24 11.120 1.932 0.563 1.00 0.00 C ATOM 375 CG GLN A 24 10.068 3.036 0.692 1.00 0.00 C ATOM 376 CD GLN A 24 9.810 3.323 2.172 1.00 0.00 C ATOM 377 OE1 GLN A 24 9.754 4.466 2.582 1.00 0.00 O ATOM 378 NE2 GLN A 24 9.650 2.326 2.998 1.00 0.00 N ATOM 0 H GLN A 24 9.410 0.515 -0.536 1.00 0.00 H new ATOM 0 HA GLN A 24 11.219 2.402 -1.535 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.836 1.073 1.171 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.080 2.285 0.940 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.411 3.940 0.189 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.143 2.731 0.203 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.697 1.367 2.655 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.478 2.506 3.987 1.00 0.00 H new ATOM 387 N HIS A 25 12.564 -0.515 -1.054 1.00 0.00 N ATOM 388 CA HIS A 25 13.809 -1.310 -1.259 1.00 0.00 C ATOM 389 C HIS A 25 13.880 -1.754 -2.718 1.00 0.00 C ATOM 390 O HIS A 25 14.779 -1.400 -3.455 1.00 0.00 O ATOM 391 CB HIS A 25 13.757 -2.553 -0.356 1.00 0.00 C ATOM 392 CG HIS A 25 15.151 -3.059 -0.087 1.00 0.00 C ATOM 393 ND1 HIS A 25 16.018 -2.414 0.785 1.00 0.00 N ATOM 394 CD2 HIS A 25 15.841 -4.147 -0.565 1.00 0.00 C ATOM 395 CE1 HIS A 25 17.168 -3.112 0.805 1.00 0.00 C ATOM 396 NE2 HIS A 25 17.110 -4.176 0.000 1.00 0.00 N ATOM 0 H HIS A 25 11.729 -1.069 -0.864 1.00 0.00 H new ATOM 0 HA HIS A 25 14.684 -0.708 -1.014 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.263 -2.308 0.584 1.00 0.00 H new ATOM 0 HB3 HIS A 25 13.165 -3.334 -0.833 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.456 -4.868 -1.271 1.00 0.00 H new ATOM 0 HE1 HIS A 25 18.030 -2.845 1.398 1.00 0.00 H new ATOM 0 HE2 HIS A 25 17.843 -4.865 -0.165 1.00 0.00 H new ATOM 405 N TYR A 26 12.934 -2.550 -3.121 1.00 0.00 N ATOM 406 CA TYR A 26 12.914 -3.065 -4.516 1.00 0.00 C ATOM 407 C TYR A 26 13.113 -1.925 -5.526 1.00 0.00 C ATOM 408 O TYR A 26 14.063 -1.935 -6.284 1.00 0.00 O ATOM 409 CB TYR A 26 11.575 -3.764 -4.774 1.00 0.00 C ATOM 410 CG TYR A 26 11.576 -5.125 -4.112 1.00 0.00 C ATOM 411 CD1 TYR A 26 12.128 -6.227 -4.778 1.00 0.00 C ATOM 412 CD2 TYR A 26 11.028 -5.284 -2.833 1.00 0.00 C ATOM 413 CE1 TYR A 26 12.134 -7.485 -4.164 1.00 0.00 C ATOM 414 CE2 TYR A 26 11.034 -6.541 -2.219 1.00 0.00 C ATOM 415 CZ TYR A 26 11.586 -7.643 -2.885 1.00 0.00 C ATOM 416 OH TYR A 26 11.593 -8.883 -2.280 1.00 0.00 O ATOM 0 H TYR A 26 12.163 -2.871 -2.535 1.00 0.00 H new ATOM 0 HA TYR A 26 13.733 -3.773 -4.642 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.757 -3.159 -4.383 1.00 0.00 H new ATOM 0 HB3 TYR A 26 11.409 -3.870 -5.846 1.00 0.00 H new ATOM 0 HD1 TYR A 26 12.549 -6.106 -5.765 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.600 -4.435 -2.320 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.561 -8.334 -4.677 1.00 0.00 H new ATOM 0 HE2 TYR A 26 10.613 -6.662 -1.232 1.00 0.00 H new ATOM 0 HH TYR A 26 11.176 -8.818 -1.396 1.00 0.00 H new ATOM 426 N ILE A 27 12.232 -0.950 -5.574 1.00 0.00 N ATOM 427 CA ILE A 27 12.414 0.147 -6.573 1.00 0.00 C ATOM 428 C ILE A 27 13.321 1.246 -6.008 1.00 0.00 C ATOM 429 O ILE A 27 14.092 1.847 -6.730 1.00 0.00 O ATOM 430 CB ILE A 27 11.051 0.732 -6.993 1.00 0.00 C ATOM 431 CG1 ILE A 27 11.279 1.739 -8.122 1.00 0.00 C ATOM 432 CG2 ILE A 27 10.351 1.421 -5.825 1.00 0.00 C ATOM 433 CD1 ILE A 27 9.951 2.133 -8.779 1.00 0.00 C ATOM 0 H ILE A 27 11.410 -0.869 -4.975 1.00 0.00 H new ATOM 0 HA ILE A 27 12.893 -0.273 -7.458 1.00 0.00 H new ATOM 0 HB ILE A 27 10.410 -0.083 -7.328 1.00 0.00 H new ATOM 0 HG12 ILE A 27 11.772 2.628 -7.728 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.946 1.309 -8.869 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.394 1.821 -6.159 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.184 0.700 -5.025 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.975 2.235 -5.456 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.139 2.850 -9.578 1.00 0.00 H new ATOM 0 HD12 ILE A 27 9.472 1.245 -9.193 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.296 2.585 -8.034 1.00 0.00 H new ATOM 445 N GLY A 28 13.232 1.518 -4.727 1.00 0.00 N ATOM 446 CA GLY A 28 14.083 2.583 -4.108 1.00 0.00 C ATOM 447 C GLY A 28 13.195 3.692 -3.535 1.00 0.00 C ATOM 448 O GLY A 28 13.478 4.236 -2.486 1.00 0.00 O ATOM 0 H GLY A 28 12.602 1.044 -4.080 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.700 2.154 -3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.762 2.997 -4.853 1.00 0.00 H new ATOM 452 N TRP A 29 12.127 4.039 -4.218 1.00 0.00 N ATOM 453 CA TRP A 29 11.222 5.115 -3.729 1.00 0.00 C ATOM 454 C TRP A 29 9.785 4.559 -3.736 1.00 0.00 C ATOM 455 O TRP A 29 9.571 3.423 -4.089 1.00 0.00 O ATOM 456 CB TRP A 29 11.389 6.332 -4.676 1.00 0.00 C ATOM 457 CG TRP A 29 10.358 6.318 -5.761 1.00 0.00 C ATOM 458 CD1 TRP A 29 9.124 6.810 -5.615 1.00 0.00 C ATOM 459 CD2 TRP A 29 10.432 5.802 -7.125 1.00 0.00 C ATOM 460 NE1 TRP A 29 8.421 6.636 -6.791 1.00 0.00 N ATOM 461 CE2 TRP A 29 9.182 6.020 -7.750 1.00 0.00 C ATOM 462 CE3 TRP A 29 11.440 5.174 -7.874 1.00 0.00 C ATOM 463 CZ2 TRP A 29 8.935 5.633 -9.061 1.00 0.00 C ATOM 464 CZ3 TRP A 29 11.193 4.778 -9.201 1.00 0.00 C ATOM 465 CH2 TRP A 29 9.942 5.008 -9.791 1.00 0.00 C ATOM 0 H TRP A 29 11.847 3.614 -5.102 1.00 0.00 H new ATOM 0 HA TRP A 29 11.455 5.437 -2.714 1.00 0.00 H new ATOM 0 HB2 TRP A 29 11.306 7.256 -4.104 1.00 0.00 H new ATOM 0 HB3 TRP A 29 12.386 6.319 -5.117 1.00 0.00 H new ATOM 0 HD1 TRP A 29 8.737 7.271 -4.718 1.00 0.00 H new ATOM 0 HE1 TRP A 29 7.454 6.930 -6.929 1.00 0.00 H new ATOM 0 HE3 TRP A 29 12.408 4.994 -7.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.970 5.815 -9.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.973 4.293 -9.770 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.760 4.701 -10.810 1.00 0.00 H new ATOM 476 N CYS A 30 8.804 5.337 -3.362 1.00 0.00 N ATOM 477 CA CYS A 30 7.402 4.818 -3.375 1.00 0.00 C ATOM 478 C CYS A 30 6.881 4.870 -4.830 1.00 0.00 C ATOM 479 O CYS A 30 6.707 5.940 -5.369 1.00 0.00 O ATOM 480 CB CYS A 30 6.532 5.708 -2.478 1.00 0.00 C ATOM 481 SG CYS A 30 7.104 7.421 -2.593 1.00 0.00 S ATOM 0 H CYS A 30 8.910 6.302 -3.050 1.00 0.00 H new ATOM 0 HA CYS A 30 7.366 3.794 -3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.488 5.641 -2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.585 5.364 -1.445 1.00 0.00 H new ATOM 0 HG CYS A 30 6.350 8.075 -3.425 1.00 0.00 H new ATOM 487 N PRO A 31 6.658 3.744 -5.484 1.00 0.00 N ATOM 488 CA PRO A 31 6.213 3.734 -6.910 1.00 0.00 C ATOM 489 C PRO A 31 4.748 4.154 -7.067 1.00 0.00 C ATOM 490 O PRO A 31 4.375 4.808 -8.020 1.00 0.00 O ATOM 491 CB PRO A 31 6.413 2.277 -7.339 1.00 0.00 C ATOM 492 CG PRO A 31 6.226 1.492 -6.089 1.00 0.00 C ATOM 493 CD PRO A 31 6.762 2.371 -4.953 1.00 0.00 C ATOM 0 HA PRO A 31 6.773 4.445 -7.517 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.692 1.985 -8.103 1.00 0.00 H new ATOM 0 HB3 PRO A 31 7.405 2.120 -7.762 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.174 1.252 -5.933 1.00 0.00 H new ATOM 0 HG3 PRO A 31 6.765 0.546 -6.138 1.00 0.00 H new ATOM 0 HD2 PRO A 31 6.174 2.249 -4.043 1.00 0.00 H new ATOM 0 HD3 PRO A 31 7.792 2.117 -4.704 1.00 0.00 H new ATOM 501 N PHE A 32 3.919 3.775 -6.135 1.00 0.00 N ATOM 502 CA PHE A 32 2.481 4.132 -6.213 1.00 0.00 C ATOM 503 C PHE A 32 2.287 5.569 -5.716 1.00 0.00 C ATOM 504 O PHE A 32 1.974 6.462 -6.478 1.00 0.00 O ATOM 505 CB PHE A 32 1.680 3.159 -5.338 1.00 0.00 C ATOM 506 CG PHE A 32 1.457 1.861 -6.084 1.00 0.00 C ATOM 507 CD1 PHE A 32 0.437 1.770 -7.039 1.00 0.00 C ATOM 508 CD2 PHE A 32 2.267 0.751 -5.817 1.00 0.00 C ATOM 509 CE1 PHE A 32 0.228 0.569 -7.727 1.00 0.00 C ATOM 510 CE2 PHE A 32 2.058 -0.451 -6.505 1.00 0.00 C ATOM 511 CZ PHE A 32 1.038 -0.542 -7.460 1.00 0.00 C ATOM 0 H PHE A 32 4.182 3.228 -5.315 1.00 0.00 H new ATOM 0 HA PHE A 32 2.132 4.064 -7.243 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.215 2.967 -4.408 1.00 0.00 H new ATOM 0 HB3 PHE A 32 0.722 3.603 -5.068 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.188 2.626 -7.245 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.053 0.821 -5.080 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.558 0.499 -8.464 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.683 -1.307 -6.299 1.00 0.00 H new ATOM 0 HZ PHE A 32 0.876 -1.469 -7.991 1.00 0.00 H new ATOM 521 N TRP A 33 2.472 5.797 -4.443 1.00 0.00 N ATOM 522 CA TRP A 33 2.301 7.173 -3.891 1.00 0.00 C ATOM 523 C TRP A 33 3.650 7.900 -3.920 1.00 0.00 C ATOM 524 O TRP A 33 3.755 8.938 -3.289 1.00 0.00 O ATOM 525 CB TRP A 33 1.794 7.078 -2.449 1.00 0.00 C ATOM 526 CG TRP A 33 2.459 5.930 -1.764 1.00 0.00 C ATOM 527 CD1 TRP A 33 3.584 6.016 -1.021 1.00 0.00 C ATOM 528 CD2 TRP A 33 2.062 4.530 -1.747 1.00 0.00 C ATOM 529 NE1 TRP A 33 3.905 4.756 -0.549 1.00 0.00 N ATOM 530 CE2 TRP A 33 2.997 3.808 -0.972 1.00 0.00 C ATOM 531 CE3 TRP A 33 0.994 3.825 -2.326 1.00 0.00 C ATOM 532 CZ2 TRP A 33 2.877 2.434 -0.776 1.00 0.00 C ATOM 533 CZ3 TRP A 33 0.868 2.441 -2.132 1.00 0.00 C ATOM 534 CH2 TRP A 33 1.810 1.745 -1.358 1.00 0.00 C ATOM 535 OXT TRP A 33 4.553 7.405 -4.574 1.00 0.00 O ATOM 0 H TRP A 33 2.735 5.087 -3.759 1.00 0.00 H new ATOM 0 HA TRP A 33 1.580 7.727 -4.492 1.00 0.00 H new ATOM 0 HB2 TRP A 33 2.005 8.005 -1.916 1.00 0.00 H new ATOM 0 HB3 TRP A 33 0.712 6.944 -2.440 1.00 0.00 H new ATOM 0 HD1 TRP A 33 4.141 6.920 -0.827 1.00 0.00 H new ATOM 0 HE1 TRP A 33 4.713 4.553 0.039 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.265 4.351 -2.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 3.604 1.905 -0.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.042 1.909 -2.580 1.00 0.00 H new ATOM 0 HH2 TRP A 33 1.710 0.679 -1.213 1.00 0.00 H new TER 546 TRP A 33