USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 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 5 GLN : amide:sc= 0.215 X(o=0.22,f=-0.051) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.042 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc=-0.00434 K(o=-0.0043,f=-2.2!) USER MOD Single : A 18 ASN : amide:sc= 1.17 K(o=1.2,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 105 HIS : no HE2:sc= 0.162 K(o=0.16,f=-0.72) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HE2:sc= 0.331 K(o=0.33,f=-1.9) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 15.708 22.011 8.788 1.00 0.00 N ATOM 11 CA ILE A 2 16.326 20.991 7.917 1.00 0.00 C ATOM 12 C ILE A 2 17.164 21.613 6.788 1.00 0.00 C ATOM 13 O ILE A 2 18.312 21.215 6.581 1.00 0.00 O ATOM 14 CB ILE A 2 15.226 20.041 7.362 1.00 0.00 C ATOM 15 CG1 ILE A 2 14.658 19.188 8.523 1.00 0.00 C ATOM 16 CG2 ILE A 2 15.751 19.151 6.220 1.00 0.00 C ATOM 17 CD1 ILE A 2 13.515 18.237 8.146 1.00 0.00 C ATOM 0 HA ILE A 2 17.023 20.409 8.519 1.00 0.00 H new ATOM 0 HB ILE A 2 14.428 20.648 6.934 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.471 18.600 8.950 1.00 0.00 H new ATOM 0 HG13 ILE A 2 14.305 19.860 9.305 1.00 0.00 H new ATOM 0 HG21 ILE A 2 14.949 18.505 5.864 1.00 0.00 H new ATOM 0 HG22 ILE A 2 16.101 19.779 5.401 1.00 0.00 H new ATOM 0 HG23 ILE A 2 16.575 18.538 6.586 1.00 0.00 H new ATOM 0 HD11 ILE A 2 13.192 17.688 9.030 1.00 0.00 H new ATOM 0 HD12 ILE A 2 12.678 18.813 7.750 1.00 0.00 H new ATOM 0 HD13 ILE A 2 13.862 17.533 7.389 1.00 0.00 H new ATOM 29 N VAL A 3 16.621 22.608 6.077 1.00 0.00 N ATOM 30 CA VAL A 3 17.317 23.265 4.954 1.00 0.00 C ATOM 31 C VAL A 3 18.579 23.978 5.436 1.00 0.00 C ATOM 32 O VAL A 3 19.642 23.804 4.850 1.00 0.00 O ATOM 33 CB VAL A 3 16.392 24.223 4.176 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.103 24.840 2.963 1.00 0.00 C ATOM 35 CG2 VAL A 3 15.146 23.492 3.651 1.00 0.00 C ATOM 0 H VAL A 3 15.690 22.983 6.260 1.00 0.00 H new ATOM 0 HA VAL A 3 17.616 22.482 4.257 1.00 0.00 H new ATOM 0 HB VAL A 3 16.108 25.004 4.881 1.00 0.00 H new ATOM 0 HG11 VAL A 3 16.418 25.509 2.441 1.00 0.00 H new ATOM 0 HG12 VAL A 3 17.974 25.403 3.299 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.422 24.047 2.286 1.00 0.00 H new ATOM 0 HG21 VAL A 3 14.514 24.194 3.107 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.451 22.686 2.983 1.00 0.00 H new ATOM 0 HG23 VAL A 3 14.588 23.076 4.490 1.00 0.00 H new ATOM 45 N GLU A 4 18.502 24.721 6.543 1.00 0.00 N ATOM 46 CA GLU A 4 19.628 25.485 7.098 1.00 0.00 C ATOM 47 C GLU A 4 20.793 24.582 7.527 1.00 0.00 C ATOM 48 O GLU A 4 21.958 24.916 7.292 1.00 0.00 O ATOM 49 CB GLU A 4 19.154 26.305 8.309 1.00 0.00 C ATOM 50 CG GLU A 4 18.058 27.327 7.974 1.00 0.00 C ATOM 51 CD GLU A 4 17.512 27.981 9.256 1.00 0.00 C ATOM 52 OE1 GLU A 4 16.820 27.277 10.031 1.00 0.00 O ATOM 53 OE2 GLU A 4 17.772 29.185 9.500 1.00 0.00 O ATOM 0 H GLU A 4 17.645 24.812 7.088 1.00 0.00 H new ATOM 0 HA GLU A 4 19.990 26.143 6.308 1.00 0.00 H new ATOM 0 HB2 GLU A 4 18.781 25.624 9.074 1.00 0.00 H new ATOM 0 HB3 GLU A 4 20.008 26.829 8.738 1.00 0.00 H new ATOM 0 HG2 GLU A 4 18.459 28.094 7.311 1.00 0.00 H new ATOM 0 HG3 GLU A 4 17.247 26.835 7.437 1.00 0.00 H new ATOM 60 N GLN A 5 20.486 23.416 8.110 1.00 0.00 N ATOM 61 CA GLN A 5 21.478 22.469 8.635 1.00 0.00 C ATOM 62 C GLN A 5 22.434 21.939 7.556 1.00 0.00 C ATOM 63 O GLN A 5 23.599 21.711 7.865 1.00 0.00 O ATOM 64 CB GLN A 5 20.751 21.313 9.341 1.00 0.00 C ATOM 65 CG GLN A 5 21.677 20.309 10.060 1.00 0.00 C ATOM 66 CD GLN A 5 22.544 20.949 11.146 1.00 0.00 C ATOM 67 OE1 GLN A 5 22.109 21.191 12.266 1.00 0.00 O ATOM 68 NE2 GLN A 5 23.791 21.263 10.869 1.00 0.00 N ATOM 0 H GLN A 5 19.524 23.099 8.232 1.00 0.00 H new ATOM 0 HA GLN A 5 22.103 23.006 9.349 1.00 0.00 H new ATOM 0 HB2 GLN A 5 20.056 21.730 10.069 1.00 0.00 H new ATOM 0 HB3 GLN A 5 20.155 20.773 8.605 1.00 0.00 H new ATOM 0 HG2 GLN A 5 21.069 19.523 10.508 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.324 19.832 9.324 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.172 21.070 9.943 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.377 21.700 11.581 1.00 0.00 H new ATOM 77 N CYS A 6 21.972 21.789 6.309 1.00 0.00 N ATOM 78 CA CYS A 6 22.826 21.442 5.165 1.00 0.00 C ATOM 79 C CYS A 6 23.201 22.642 4.270 1.00 0.00 C ATOM 80 O CYS A 6 24.225 22.571 3.597 1.00 0.00 O ATOM 81 CB CYS A 6 22.148 20.352 4.321 1.00 0.00 C ATOM 82 SG CYS A 6 21.894 18.718 5.067 1.00 0.00 S ATOM 0 H CYS A 6 20.989 21.906 6.063 1.00 0.00 H new ATOM 0 HA CYS A 6 23.763 21.077 5.586 1.00 0.00 H new ATOM 0 HB2 CYS A 6 21.174 20.730 4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 6 22.741 20.216 3.416 1.00 0.00 H new ATOM 87 N CYS A 7 22.410 23.721 4.216 1.00 0.00 N ATOM 88 CA CYS A 7 22.594 24.787 3.214 1.00 0.00 C ATOM 89 C CYS A 7 23.438 25.984 3.696 1.00 0.00 C ATOM 90 O CYS A 7 24.159 26.578 2.890 1.00 0.00 O ATOM 91 CB CYS A 7 21.216 25.214 2.678 1.00 0.00 C ATOM 92 SG CYS A 7 21.240 26.361 1.271 1.00 0.00 S ATOM 0 H CYS A 7 21.632 23.882 4.856 1.00 0.00 H new ATOM 0 HA CYS A 7 23.190 24.370 2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.668 24.319 2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.658 25.677 3.491 1.00 0.00 H new ATOM 97 N THR A 8 23.403 26.327 4.992 1.00 0.00 N ATOM 98 CA THR A 8 24.304 27.340 5.595 1.00 0.00 C ATOM 99 C THR A 8 25.308 26.711 6.569 1.00 0.00 C ATOM 100 O THR A 8 26.479 27.100 6.592 1.00 0.00 O ATOM 101 CB THR A 8 23.520 28.524 6.189 1.00 0.00 C ATOM 102 OG1 THR A 8 24.415 29.530 6.607 1.00 0.00 O ATOM 103 CG2 THR A 8 22.613 28.179 7.370 1.00 0.00 C ATOM 0 H THR A 8 22.751 25.914 5.659 1.00 0.00 H new ATOM 0 HA THR A 8 24.908 27.763 4.792 1.00 0.00 H new ATOM 0 HB THR A 8 22.869 28.857 5.381 1.00 0.00 H new ATOM 0 HG1 THR A 8 23.910 30.281 6.983 1.00 0.00 H new ATOM 0 HG21 THR A 8 22.106 29.080 7.715 1.00 0.00 H new ATOM 0 HG22 THR A 8 21.872 27.443 7.057 1.00 0.00 H new ATOM 0 HG23 THR A 8 23.213 27.767 8.181 1.00 0.00 H new ATOM 111 N SER A 9 24.895 25.678 7.309 1.00 0.00 N ATOM 112 CA SER A 9 25.783 24.805 8.092 1.00 0.00 C ATOM 113 C SER A 9 26.151 23.548 7.285 1.00 0.00 C ATOM 114 O SER A 9 25.577 23.294 6.224 1.00 0.00 O ATOM 115 CB SER A 9 25.107 24.410 9.412 1.00 0.00 C ATOM 116 OG SER A 9 24.958 25.539 10.256 1.00 0.00 O ATOM 0 H SER A 9 23.912 25.417 7.384 1.00 0.00 H new ATOM 0 HA SER A 9 26.699 25.352 8.316 1.00 0.00 H new ATOM 0 HB2 SER A 9 24.131 23.970 9.209 1.00 0.00 H new ATOM 0 HB3 SER A 9 25.701 23.648 9.917 1.00 0.00 H new ATOM 0 HG SER A 9 24.524 25.268 11.092 1.00 0.00 H new ATOM 122 N ILE A 10 27.118 22.757 7.770 1.00 0.00 N ATOM 123 CA ILE A 10 27.387 21.409 7.243 1.00 0.00 C ATOM 124 C ILE A 10 26.502 20.367 7.950 1.00 0.00 C ATOM 125 O ILE A 10 26.093 20.549 9.100 1.00 0.00 O ATOM 126 CB ILE A 10 28.888 21.035 7.263 1.00 0.00 C ATOM 127 CG1 ILE A 10 29.697 21.382 8.533 1.00 0.00 C ATOM 128 CG2 ILE A 10 29.600 21.677 6.061 1.00 0.00 C ATOM 129 CD1 ILE A 10 29.182 20.772 9.839 1.00 0.00 C ATOM 0 H ILE A 10 27.734 23.031 8.535 1.00 0.00 H new ATOM 0 HA ILE A 10 27.117 21.413 6.187 1.00 0.00 H new ATOM 0 HB ILE A 10 28.868 19.946 7.230 1.00 0.00 H new ATOM 0 HG12 ILE A 10 30.727 21.058 8.384 1.00 0.00 H new ATOM 0 HG13 ILE A 10 29.716 22.466 8.643 1.00 0.00 H new ATOM 0 HG21 ILE A 10 30.657 21.411 6.079 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.151 21.315 5.136 1.00 0.00 H new ATOM 0 HG23 ILE A 10 29.498 22.761 6.114 1.00 0.00 H new ATOM 0 HD11 ILE A 10 29.824 21.081 10.663 1.00 0.00 H new ATOM 0 HD12 ILE A 10 28.164 21.115 10.024 1.00 0.00 H new ATOM 0 HD13 ILE A 10 29.190 19.685 9.761 1.00 0.00 H new ATOM 141 N CYS A 11 26.204 19.266 7.261 1.00 0.00 N ATOM 142 CA CYS A 11 25.386 18.165 7.764 1.00 0.00 C ATOM 143 C CYS A 11 26.043 16.792 7.533 1.00 0.00 C ATOM 144 O CYS A 11 27.237 16.703 7.215 1.00 0.00 O ATOM 145 CB CYS A 11 23.975 18.302 7.176 1.00 0.00 C ATOM 146 SG CYS A 11 23.771 17.999 5.407 1.00 0.00 S ATOM 0 H CYS A 11 26.536 19.112 6.309 1.00 0.00 H new ATOM 0 HA CYS A 11 25.303 18.226 8.849 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.320 17.615 7.712 1.00 0.00 H new ATOM 0 HB3 CYS A 11 23.620 19.311 7.387 1.00 0.00 H new ATOM 151 N SER A 12 25.292 15.714 7.765 1.00 0.00 N ATOM 152 CA SER A 12 25.752 14.317 7.733 1.00 0.00 C ATOM 153 C SER A 12 24.781 13.432 6.945 1.00 0.00 C ATOM 154 O SER A 12 23.584 13.721 6.886 1.00 0.00 O ATOM 155 CB SER A 12 25.882 13.818 9.180 1.00 0.00 C ATOM 156 OG SER A 12 26.168 12.434 9.227 1.00 0.00 O ATOM 0 H SER A 12 24.300 15.790 7.991 1.00 0.00 H new ATOM 0 HA SER A 12 26.717 14.264 7.230 1.00 0.00 H new ATOM 0 HB2 SER A 12 26.672 14.371 9.687 1.00 0.00 H new ATOM 0 HB3 SER A 12 24.956 14.018 9.720 1.00 0.00 H new ATOM 0 HG SER A 12 26.246 12.148 10.161 1.00 0.00 H new ATOM 162 N LEU A 13 25.262 12.302 6.411 1.00 0.00 N ATOM 163 CA LEU A 13 24.399 11.263 5.829 1.00 0.00 C ATOM 164 C LEU A 13 23.414 10.719 6.881 1.00 0.00 C ATOM 165 O LEU A 13 22.252 10.486 6.565 1.00 0.00 O ATOM 166 CB LEU A 13 25.250 10.135 5.218 1.00 0.00 C ATOM 167 CG LEU A 13 26.284 10.571 4.160 1.00 0.00 C ATOM 168 CD1 LEU A 13 26.929 9.338 3.531 1.00 0.00 C ATOM 169 CD2 LEU A 13 25.693 11.423 3.033 1.00 0.00 C ATOM 0 H LEU A 13 26.257 12.082 6.370 1.00 0.00 H new ATOM 0 HA LEU A 13 23.811 11.709 5.027 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.777 9.625 6.025 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.580 9.405 4.764 1.00 0.00 H new ATOM 0 HG LEU A 13 27.012 11.184 4.691 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.659 9.650 2.784 1.00 0.00 H new ATOM 0 HD12 LEU A 13 27.428 8.754 4.304 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.161 8.728 3.055 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.480 11.691 2.328 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.920 10.855 2.515 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.258 12.330 3.453 1.00 0.00 H new ATOM 181 N TYR A 14 23.822 10.613 8.154 1.00 0.00 N ATOM 182 CA TYR A 14 22.919 10.235 9.251 1.00 0.00 C ATOM 183 C TYR A 14 21.782 11.250 9.456 1.00 0.00 C ATOM 184 O TYR A 14 20.644 10.867 9.733 1.00 0.00 O ATOM 185 CB TYR A 14 23.743 10.066 10.535 1.00 0.00 C ATOM 186 CG TYR A 14 22.923 9.682 11.754 1.00 0.00 C ATOM 187 CD1 TYR A 14 22.495 8.352 11.924 1.00 0.00 C ATOM 188 CD2 TYR A 14 22.580 10.658 12.713 1.00 0.00 C ATOM 189 CE1 TYR A 14 21.724 7.991 13.047 1.00 0.00 C ATOM 190 CE2 TYR A 14 21.813 10.300 13.839 1.00 0.00 C ATOM 191 CZ TYR A 14 21.379 8.966 14.007 1.00 0.00 C ATOM 192 OH TYR A 14 20.629 8.635 15.096 1.00 0.00 O ATOM 0 H TYR A 14 24.782 10.786 8.451 1.00 0.00 H new ATOM 0 HA TYR A 14 22.438 9.292 8.990 1.00 0.00 H new ATOM 0 HB2 TYR A 14 24.504 9.303 10.368 1.00 0.00 H new ATOM 0 HB3 TYR A 14 24.267 10.999 10.743 1.00 0.00 H new ATOM 0 HD1 TYR A 14 22.759 7.605 11.190 1.00 0.00 H new ATOM 0 HD2 TYR A 14 22.905 11.680 12.584 1.00 0.00 H new ATOM 0 HE1 TYR A 14 21.398 6.969 13.173 1.00 0.00 H new ATOM 0 HE2 TYR A 14 21.556 11.047 14.576 1.00 0.00 H new ATOM 0 HH TYR A 14 20.489 9.431 15.651 1.00 0.00 H new ATOM 202 N GLN A 15 22.053 12.544 9.262 1.00 0.00 N ATOM 203 CA GLN A 15 21.037 13.600 9.362 1.00 0.00 C ATOM 204 C GLN A 15 20.114 13.597 8.135 1.00 0.00 C ATOM 205 O GLN A 15 18.899 13.662 8.295 1.00 0.00 O ATOM 206 CB GLN A 15 21.708 14.963 9.569 1.00 0.00 C ATOM 207 CG GLN A 15 22.371 15.080 10.955 1.00 0.00 C ATOM 208 CD GLN A 15 23.140 16.388 11.151 1.00 0.00 C ATOM 209 OE1 GLN A 15 23.461 17.115 10.223 1.00 0.00 O ATOM 210 NE2 GLN A 15 23.492 16.731 12.371 1.00 0.00 N ATOM 0 H GLN A 15 22.984 12.891 9.031 1.00 0.00 H new ATOM 0 HA GLN A 15 20.410 13.401 10.231 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.459 15.118 8.794 1.00 0.00 H new ATOM 0 HB3 GLN A 15 20.965 15.753 9.455 1.00 0.00 H new ATOM 0 HG2 GLN A 15 21.604 14.999 11.725 1.00 0.00 H new ATOM 0 HG3 GLN A 15 23.053 14.241 11.096 1.00 0.00 H new ATOM 0 HE21 GLN A 15 23.235 16.139 13.161 1.00 0.00 H new ATOM 0 HE22 GLN A 15 24.022 17.589 12.527 1.00 0.00 H new ATOM 219 N LEU A 16 20.665 13.400 6.933 1.00 0.00 N ATOM 220 CA LEU A 16 19.897 13.213 5.698 1.00 0.00 C ATOM 221 C LEU A 16 18.988 11.968 5.768 1.00 0.00 C ATOM 222 O LEU A 16 17.857 12.006 5.290 1.00 0.00 O ATOM 223 CB LEU A 16 20.887 13.172 4.518 1.00 0.00 C ATOM 224 CG LEU A 16 21.512 14.548 4.187 1.00 0.00 C ATOM 225 CD1 LEU A 16 22.798 14.360 3.390 1.00 0.00 C ATOM 226 CD2 LEU A 16 20.563 15.415 3.361 1.00 0.00 C ATOM 0 H LEU A 16 21.674 13.365 6.789 1.00 0.00 H new ATOM 0 HA LEU A 16 19.213 14.049 5.554 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.685 12.466 4.748 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.372 12.794 3.635 1.00 0.00 H new ATOM 0 HG LEU A 16 21.715 15.045 5.136 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.230 15.334 3.162 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.508 13.776 3.977 1.00 0.00 H new ATOM 0 HD13 LEU A 16 22.577 13.835 2.461 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.037 16.373 3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.331 14.909 2.424 1.00 0.00 H new ATOM 0 HD23 LEU A 16 19.643 15.582 3.921 1.00 0.00 H new ATOM 238 N GLU A 17 19.418 10.899 6.444 1.00 0.00 N ATOM 239 CA GLU A 17 18.569 9.743 6.757 1.00 0.00 C ATOM 240 C GLU A 17 17.442 10.098 7.753 1.00 0.00 C ATOM 241 O GLU A 17 16.297 9.688 7.563 1.00 0.00 O ATOM 242 CB GLU A 17 19.439 8.597 7.310 1.00 0.00 C ATOM 243 CG GLU A 17 18.742 7.240 7.167 1.00 0.00 C ATOM 244 CD GLU A 17 19.585 6.112 7.795 1.00 0.00 C ATOM 245 OE1 GLU A 17 20.467 5.545 7.108 1.00 0.00 O ATOM 246 OE2 GLU A 17 19.366 5.776 8.985 1.00 0.00 O ATOM 0 H GLU A 17 20.372 10.809 6.793 1.00 0.00 H new ATOM 0 HA GLU A 17 18.086 9.423 5.834 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.392 8.575 6.781 1.00 0.00 H new ATOM 0 HB3 GLU A 17 19.662 8.783 8.361 1.00 0.00 H new ATOM 0 HG2 GLU A 17 17.764 7.278 7.648 1.00 0.00 H new ATOM 0 HG3 GLU A 17 18.571 7.025 6.112 1.00 0.00 H new ATOM 253 N ASN A 18 17.728 10.904 8.784 1.00 0.00 N ATOM 254 CA ASN A 18 16.744 11.307 9.797 1.00 0.00 C ATOM 255 C ASN A 18 15.673 12.293 9.282 1.00 0.00 C ATOM 256 O ASN A 18 14.600 12.379 9.887 1.00 0.00 O ATOM 257 CB ASN A 18 17.476 11.848 11.041 1.00 0.00 C ATOM 258 CG ASN A 18 17.837 10.742 12.023 1.00 0.00 C ATOM 259 OD1 ASN A 18 17.108 10.460 12.965 1.00 0.00 O ATOM 260 ND2 ASN A 18 18.948 10.067 11.838 1.00 0.00 N ATOM 0 H ASN A 18 18.656 11.298 8.940 1.00 0.00 H new ATOM 0 HA ASN A 18 16.180 10.414 10.067 1.00 0.00 H new ATOM 0 HB2 ASN A 18 18.383 12.366 10.730 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.845 12.583 11.540 1.00 0.00 H new ATOM 0 HD21 ASN A 18 19.199 9.313 12.477 1.00 0.00 H new ATOM 0 HD22 ASN A 18 19.560 10.297 11.055 1.00 0.00 H new ATOM 267 N TYR A 19 15.904 13.002 8.170 1.00 0.00 N ATOM 268 CA TYR A 19 14.868 13.811 7.498 1.00 0.00 C ATOM 269 C TYR A 19 13.796 12.954 6.788 1.00 0.00 C ATOM 270 O TYR A 19 12.716 13.451 6.467 1.00 0.00 O ATOM 271 CB TYR A 19 15.517 14.778 6.494 1.00 0.00 C ATOM 272 CG TYR A 19 16.657 15.651 6.993 1.00 0.00 C ATOM 273 CD1 TYR A 19 16.741 16.065 8.340 1.00 0.00 C ATOM 274 CD2 TYR A 19 17.650 16.063 6.080 1.00 0.00 C ATOM 275 CE1 TYR A 19 17.831 16.835 8.781 1.00 0.00 C ATOM 276 CE2 TYR A 19 18.746 16.833 6.514 1.00 0.00 C ATOM 277 CZ TYR A 19 18.839 17.218 7.868 1.00 0.00 C ATOM 278 OH TYR A 19 19.901 17.960 8.287 1.00 0.00 O ATOM 0 H TYR A 19 16.813 13.034 7.707 1.00 0.00 H new ATOM 0 HA TYR A 19 14.357 14.374 8.279 1.00 0.00 H new ATOM 0 HB2 TYR A 19 15.887 14.191 5.653 1.00 0.00 H new ATOM 0 HB3 TYR A 19 14.737 15.433 6.107 1.00 0.00 H new ATOM 0 HD1 TYR A 19 15.963 15.788 9.036 1.00 0.00 H new ATOM 0 HD2 TYR A 19 17.569 15.786 5.039 1.00 0.00 H new ATOM 0 HE1 TYR A 19 17.898 17.134 9.817 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.513 17.128 5.813 1.00 0.00 H new ATOM 0 HH TYR A 19 20.499 18.133 7.530 1.00 0.00 H new ATOM 288 N CYS A 20 14.072 11.666 6.555 1.00 0.00 N ATOM 289 CA CYS A 20 13.125 10.710 5.984 1.00 0.00 C ATOM 290 C CYS A 20 11.955 10.395 6.941 1.00 0.00 C ATOM 291 O CYS A 20 12.138 10.282 8.156 1.00 0.00 O ATOM 292 CB CYS A 20 13.903 9.445 5.604 1.00 0.00 C ATOM 293 SG CYS A 20 13.054 8.298 4.496 1.00 0.00 S ATOM 0 H CYS A 20 14.981 11.253 6.764 1.00 0.00 H new ATOM 0 HA CYS A 20 12.663 11.146 5.098 1.00 0.00 H new ATOM 0 HB2 CYS A 20 14.840 9.745 5.135 1.00 0.00 H new ATOM 0 HB3 CYS A 20 14.161 8.912 6.519 1.00 0.00 H new ATOM 390 N HIS B 105 27.809 20.152 2.647 1.00 0.00 N ATOM 391 CA HIS B 105 26.724 21.125 2.489 1.00 0.00 C ATOM 392 C HIS B 105 25.952 20.957 1.166 1.00 0.00 C ATOM 393 O HIS B 105 26.550 20.760 0.104 1.00 0.00 O ATOM 394 CB HIS B 105 27.285 22.548 2.659 1.00 0.00 C ATOM 395 CG HIS B 105 28.565 22.810 1.899 1.00 0.00 C ATOM 396 ND1 HIS B 105 28.770 22.616 0.550 1.00 0.00 N ATOM 397 CD2 HIS B 105 29.762 23.212 2.432 1.00 0.00 C ATOM 398 CE1 HIS B 105 30.055 22.896 0.276 1.00 0.00 C ATOM 399 NE2 HIS B 105 30.705 23.264 1.396 1.00 0.00 N ATOM 0 HA HIS B 105 25.987 20.940 3.271 1.00 0.00 H new ATOM 0 HB2 HIS B 105 26.530 23.264 2.333 1.00 0.00 H new ATOM 0 HB3 HIS B 105 27.462 22.731 3.719 1.00 0.00 H new ATOM 0 HD1 HIS B 105 28.067 22.312 -0.124 1.00 0.00 H new ATOM 0 HD2 HIS B 105 29.947 23.448 3.470 1.00 0.00 H new ATOM 0 HE1 HIS B 105 30.503 22.835 -0.705 1.00 0.00 H new ATOM 407 N LEU B 106 24.620 21.057 1.236 1.00 0.00 N ATOM 408 CA LEU B 106 23.654 20.886 0.140 1.00 0.00 C ATOM 409 C LEU B 106 22.437 21.806 0.338 1.00 0.00 C ATOM 410 O LEU B 106 22.013 22.034 1.470 1.00 0.00 O ATOM 411 CB LEU B 106 23.168 19.421 0.087 1.00 0.00 C ATOM 412 CG LEU B 106 24.226 18.366 -0.291 1.00 0.00 C ATOM 413 CD1 LEU B 106 23.591 16.982 -0.216 1.00 0.00 C ATOM 414 CD2 LEU B 106 24.763 18.565 -1.710 1.00 0.00 C ATOM 0 H LEU B 106 24.155 21.274 2.118 1.00 0.00 H new ATOM 0 HA LEU B 106 24.153 21.146 -0.793 1.00 0.00 H new ATOM 0 HB2 LEU B 106 22.758 19.161 1.063 1.00 0.00 H new ATOM 0 HB3 LEU B 106 22.349 19.357 -0.630 1.00 0.00 H new ATOM 0 HG LEU B 106 25.056 18.469 0.408 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.331 16.227 -0.482 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.235 16.800 0.798 1.00 0.00 H new ATOM 0 HD13 LEU B 106 22.753 16.928 -0.910 1.00 0.00 H new ATOM 0 HD21 LEU B 106 25.505 17.797 -1.929 1.00 0.00 H new ATOM 0 HD22 LEU B 106 23.942 18.490 -2.423 1.00 0.00 H new ATOM 0 HD23 LEU B 106 25.225 19.549 -1.790 1.00 0.00 H new ATOM 426 N CYS B 107 21.842 22.283 -0.757 1.00 0.00 N ATOM 427 CA CYS B 107 20.699 23.205 -0.761 1.00 0.00 C ATOM 428 C CYS B 107 19.565 22.709 -1.677 1.00 0.00 C ATOM 429 O CYS B 107 19.813 22.013 -2.667 1.00 0.00 O ATOM 430 CB CYS B 107 21.179 24.587 -1.220 1.00 0.00 C ATOM 431 SG CYS B 107 22.374 25.438 -0.152 1.00 0.00 S ATOM 0 H CYS B 107 22.150 22.032 -1.696 1.00 0.00 H new ATOM 0 HA CYS B 107 20.296 23.260 0.250 1.00 0.00 H new ATOM 0 HB2 CYS B 107 21.624 24.480 -2.209 1.00 0.00 H new ATOM 0 HB3 CYS B 107 20.306 25.230 -1.331 1.00 0.00 H new ATOM 436 N GLY B 108 18.324 23.105 -1.367 1.00 0.00 N ATOM 437 CA GLY B 108 17.147 22.930 -2.230 1.00 0.00 C ATOM 438 C GLY B 108 16.954 21.508 -2.773 1.00 0.00 C ATOM 439 O GLY B 108 17.014 20.528 -2.031 1.00 0.00 O ATOM 0 H GLY B 108 18.104 23.569 -0.485 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.257 23.214 -1.669 1.00 0.00 H new ATOM 0 HA3 GLY B 108 17.225 23.618 -3.072 1.00 0.00 H new ATOM 443 N SER B 109 16.746 21.394 -4.085 1.00 0.00 N ATOM 444 CA SER B 109 16.510 20.119 -4.782 1.00 0.00 C ATOM 445 C SER B 109 17.628 19.085 -4.586 1.00 0.00 C ATOM 446 O SER B 109 17.348 17.887 -4.566 1.00 0.00 O ATOM 447 CB SER B 109 16.337 20.369 -6.285 1.00 0.00 C ATOM 448 OG SER B 109 15.306 21.315 -6.524 1.00 0.00 O ATOM 0 H SER B 109 16.736 22.200 -4.711 1.00 0.00 H new ATOM 0 HA SER B 109 15.605 19.704 -4.340 1.00 0.00 H new ATOM 0 HB2 SER B 109 17.274 20.731 -6.708 1.00 0.00 H new ATOM 0 HB3 SER B 109 16.101 19.432 -6.789 1.00 0.00 H new ATOM 0 HG SER B 109 15.213 21.461 -7.489 1.00 0.00 H new ATOM 454 N HIS B 110 18.884 19.509 -4.394 1.00 0.00 N ATOM 455 CA HIS B 110 20.007 18.602 -4.147 1.00 0.00 C ATOM 456 C HIS B 110 20.017 18.039 -2.713 1.00 0.00 C ATOM 457 O HIS B 110 20.425 16.894 -2.504 1.00 0.00 O ATOM 458 CB HIS B 110 21.311 19.332 -4.480 1.00 0.00 C ATOM 459 CG HIS B 110 22.439 18.407 -4.848 1.00 0.00 C ATOM 460 ND1 HIS B 110 22.689 17.147 -4.346 1.00 0.00 N ATOM 461 CD2 HIS B 110 23.393 18.662 -5.791 1.00 0.00 C ATOM 462 CE1 HIS B 110 23.775 16.657 -4.966 1.00 0.00 C ATOM 463 NE2 HIS B 110 24.246 17.551 -5.858 1.00 0.00 N ATOM 0 H HIS B 110 19.148 20.494 -4.406 1.00 0.00 H new ATOM 0 HA HIS B 110 19.898 17.732 -4.795 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.132 20.021 -5.306 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.610 19.934 -3.622 1.00 0.00 H new ATOM 0 HD1 HIS B 110 22.144 16.670 -3.628 1.00 0.00 H new ATOM 0 HD2 HIS B 110 23.476 19.562 -6.382 1.00 0.00 H new ATOM 0 HE1 HIS B 110 24.209 15.686 -4.777 1.00 0.00 H new ATOM 471 N LEU B 111 19.530 18.811 -1.732 1.00 0.00 N ATOM 472 CA LEU B 111 19.289 18.352 -0.355 1.00 0.00 C ATOM 473 C LEU B 111 18.149 17.316 -0.349 1.00 0.00 C ATOM 474 O LEU B 111 18.293 16.234 0.223 1.00 0.00 O ATOM 475 CB LEU B 111 18.988 19.588 0.520 1.00 0.00 C ATOM 476 CG LEU B 111 19.124 19.422 2.050 1.00 0.00 C ATOM 477 CD1 LEU B 111 18.810 20.768 2.695 1.00 0.00 C ATOM 478 CD2 LEU B 111 18.173 18.402 2.677 1.00 0.00 C ATOM 0 H LEU B 111 19.287 19.791 -1.875 1.00 0.00 H new ATOM 0 HA LEU B 111 20.165 17.853 0.060 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.653 20.393 0.207 1.00 0.00 H new ATOM 0 HB3 LEU B 111 17.970 19.914 0.305 1.00 0.00 H new ATOM 0 HG LEU B 111 20.139 19.064 2.224 1.00 0.00 H new ATOM 0 HD11 LEU B 111 18.898 20.682 3.778 1.00 0.00 H new ATOM 0 HD12 LEU B 111 19.513 21.518 2.332 1.00 0.00 H new ATOM 0 HD13 LEU B 111 17.794 21.067 2.436 1.00 0.00 H new ATOM 0 HD21 LEU B 111 18.345 18.357 3.752 1.00 0.00 H new ATOM 0 HD22 LEU B 111 17.142 18.700 2.486 1.00 0.00 H new ATOM 0 HD23 LEU B 111 18.353 17.420 2.240 1.00 0.00 H new ATOM 490 N VAL B 112 17.054 17.595 -1.067 1.00 0.00 N ATOM 491 CA VAL B 112 15.935 16.655 -1.249 1.00 0.00 C ATOM 492 C VAL B 112 16.391 15.374 -1.950 1.00 0.00 C ATOM 493 O VAL B 112 16.094 14.283 -1.471 1.00 0.00 O ATOM 494 CB VAL B 112 14.758 17.316 -1.995 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.613 16.331 -2.270 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.188 18.483 -1.171 1.00 0.00 C ATOM 0 H VAL B 112 16.916 18.487 -1.543 1.00 0.00 H new ATOM 0 HA VAL B 112 15.578 16.377 -0.257 1.00 0.00 H new ATOM 0 HB VAL B 112 15.158 17.668 -2.946 1.00 0.00 H new ATOM 0 HG11 VAL B 112 12.809 16.845 -2.797 1.00 0.00 H new ATOM 0 HG12 VAL B 112 13.980 15.508 -2.883 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.235 15.939 -1.326 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.358 18.939 -1.711 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.834 18.111 -0.210 1.00 0.00 H new ATOM 0 HG23 VAL B 112 14.967 19.228 -1.007 1.00 0.00 H new ATOM 506 N GLU B 113 17.179 15.467 -3.027 1.00 0.00 N ATOM 507 CA GLU B 113 17.752 14.286 -3.686 1.00 0.00 C ATOM 508 C GLU B 113 18.602 13.460 -2.709 1.00 0.00 C ATOM 509 O GLU B 113 18.423 12.246 -2.631 1.00 0.00 O ATOM 510 CB GLU B 113 18.576 14.704 -4.916 1.00 0.00 C ATOM 511 CG GLU B 113 19.104 13.487 -5.691 1.00 0.00 C ATOM 512 CD GLU B 113 19.825 13.919 -6.979 1.00 0.00 C ATOM 513 OE1 GLU B 113 19.155 14.105 -8.025 1.00 0.00 O ATOM 514 OE2 GLU B 113 21.070 14.063 -6.962 1.00 0.00 O ATOM 0 H GLU B 113 17.436 16.352 -3.463 1.00 0.00 H new ATOM 0 HA GLU B 113 16.930 13.653 -4.021 1.00 0.00 H new ATOM 0 HB2 GLU B 113 17.960 15.315 -5.575 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.414 15.324 -4.598 1.00 0.00 H new ATOM 0 HG2 GLU B 113 19.789 12.920 -5.060 1.00 0.00 H new ATOM 0 HG3 GLU B 113 18.276 12.823 -5.940 1.00 0.00 H new ATOM 521 N ALA B 114 19.463 14.099 -1.911 1.00 0.00 N ATOM 522 CA ALA B 114 20.326 13.411 -0.959 1.00 0.00 C ATOM 523 C ALA B 114 19.558 12.760 0.207 1.00 0.00 C ATOM 524 O ALA B 114 19.875 11.630 0.582 1.00 0.00 O ATOM 525 CB ALA B 114 21.385 14.399 -0.469 1.00 0.00 C ATOM 0 H ALA B 114 19.578 15.113 -1.911 1.00 0.00 H new ATOM 0 HA ALA B 114 20.804 12.575 -1.469 1.00 0.00 H new ATOM 0 HB1 ALA B 114 22.042 13.903 0.246 1.00 0.00 H new ATOM 0 HB2 ALA B 114 21.972 14.753 -1.316 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.897 15.246 0.014 1.00 0.00 H new ATOM 531 N LEU B 115 18.515 13.404 0.753 1.00 0.00 N ATOM 532 CA LEU B 115 17.730 12.822 1.849 1.00 0.00 C ATOM 533 C LEU B 115 16.913 11.616 1.365 1.00 0.00 C ATOM 534 O LEU B 115 16.813 10.613 2.073 1.00 0.00 O ATOM 535 CB LEU B 115 16.935 13.913 2.596 1.00 0.00 C ATOM 536 CG LEU B 115 15.558 14.313 2.036 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.423 13.410 2.539 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.234 15.750 2.448 1.00 0.00 C ATOM 0 H LEU B 115 18.197 14.326 0.453 1.00 0.00 H new ATOM 0 HA LEU B 115 18.399 12.407 2.603 1.00 0.00 H new ATOM 0 HB2 LEU B 115 16.794 13.579 3.624 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.553 14.810 2.635 1.00 0.00 H new ATOM 0 HG LEU B 115 15.622 14.210 0.953 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.477 13.741 2.110 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.617 12.380 2.238 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.368 13.466 3.626 1.00 0.00 H new ATOM 0 HD21 LEU B 115 14.259 16.031 2.051 1.00 0.00 H new ATOM 0 HD22 LEU B 115 15.217 15.822 3.536 1.00 0.00 H new ATOM 0 HD23 LEU B 115 15.995 16.422 2.052 1.00 0.00 H new ATOM 550 N TYR B 116 16.402 11.670 0.129 1.00 0.00 N ATOM 551 CA TYR B 116 15.762 10.523 -0.515 1.00 0.00 C ATOM 552 C TYR B 116 16.768 9.405 -0.842 1.00 0.00 C ATOM 553 O TYR B 116 16.495 8.235 -0.579 1.00 0.00 O ATOM 554 CB TYR B 116 14.997 10.984 -1.771 1.00 0.00 C ATOM 555 CG TYR B 116 13.542 11.377 -1.536 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.212 12.633 -0.988 1.00 0.00 C ATOM 557 CD2 TYR B 116 12.512 10.481 -1.887 1.00 0.00 C ATOM 558 CE1 TYR B 116 11.862 13.000 -0.802 1.00 0.00 C ATOM 559 CE2 TYR B 116 11.161 10.836 -1.698 1.00 0.00 C ATOM 560 CZ TYR B 116 10.834 12.097 -1.153 1.00 0.00 C ATOM 561 OH TYR B 116 9.533 12.431 -0.929 1.00 0.00 O ATOM 0 H TYR B 116 16.422 12.510 -0.450 1.00 0.00 H new ATOM 0 HA TYR B 116 15.049 10.095 0.189 1.00 0.00 H new ATOM 0 HB2 TYR B 116 15.521 11.836 -2.204 1.00 0.00 H new ATOM 0 HB3 TYR B 116 15.026 10.183 -2.509 1.00 0.00 H new ATOM 0 HD1 TYR B 116 13.998 13.319 -0.709 1.00 0.00 H new ATOM 0 HD2 TYR B 116 12.760 9.516 -2.304 1.00 0.00 H new ATOM 0 HE1 TYR B 116 11.616 13.968 -0.392 1.00 0.00 H new ATOM 0 HE2 TYR B 116 10.377 10.145 -1.970 1.00 0.00 H new ATOM 0 HH TYR B 116 8.952 11.701 -1.228 1.00 0.00 H new ATOM 571 N LEU B 117 17.957 9.750 -1.351 1.00 0.00 N ATOM 572 CA LEU B 117 19.002 8.795 -1.745 1.00 0.00 C ATOM 573 C LEU B 117 19.560 8.014 -0.544 1.00 0.00 C ATOM 574 O LEU B 117 19.666 6.788 -0.613 1.00 0.00 O ATOM 575 CB LEU B 117 20.085 9.571 -2.527 1.00 0.00 C ATOM 576 CG LEU B 117 21.252 8.806 -3.181 1.00 0.00 C ATOM 577 CD1 LEU B 117 22.334 8.373 -2.191 1.00 0.00 C ATOM 578 CD2 LEU B 117 20.791 7.592 -3.986 1.00 0.00 C ATOM 0 H LEU B 117 18.226 10.722 -1.504 1.00 0.00 H new ATOM 0 HA LEU B 117 18.581 8.026 -2.393 1.00 0.00 H new ATOM 0 HB2 LEU B 117 19.580 10.129 -3.315 1.00 0.00 H new ATOM 0 HB3 LEU B 117 20.517 10.303 -1.845 1.00 0.00 H new ATOM 0 HG LEU B 117 21.692 9.534 -3.863 1.00 0.00 H new ATOM 0 HD11 LEU B 117 23.122 7.841 -2.723 1.00 0.00 H new ATOM 0 HD12 LEU B 117 22.755 9.253 -1.704 1.00 0.00 H new ATOM 0 HD13 LEU B 117 21.897 7.717 -1.439 1.00 0.00 H new ATOM 0 HD21 LEU B 117 21.657 7.094 -4.422 1.00 0.00 H new ATOM 0 HD22 LEU B 117 20.266 6.898 -3.329 1.00 0.00 H new ATOM 0 HD23 LEU B 117 20.120 7.916 -4.782 1.00 0.00 H new ATOM 590 N VAL B 118 19.849 8.681 0.583 1.00 0.00 N ATOM 591 CA VAL B 118 20.331 8.003 1.806 1.00 0.00 C ATOM 592 C VAL B 118 19.230 7.117 2.418 1.00 0.00 C ATOM 593 O VAL B 118 19.522 6.037 2.934 1.00 0.00 O ATOM 594 CB VAL B 118 20.928 9.000 2.830 1.00 0.00 C ATOM 595 CG1 VAL B 118 21.462 8.249 4.050 1.00 0.00 C ATOM 596 CG2 VAL B 118 22.127 9.763 2.245 1.00 0.00 C ATOM 0 H VAL B 118 19.758 9.693 0.678 1.00 0.00 H new ATOM 0 HA VAL B 118 21.150 7.345 1.516 1.00 0.00 H new ATOM 0 HB VAL B 118 20.125 9.689 3.093 1.00 0.00 H new ATOM 0 HG11 VAL B 118 21.879 8.961 4.762 1.00 0.00 H new ATOM 0 HG12 VAL B 118 20.649 7.697 4.522 1.00 0.00 H new ATOM 0 HG13 VAL B 118 22.239 7.552 3.737 1.00 0.00 H new ATOM 0 HG21 VAL B 118 22.519 10.453 2.992 1.00 0.00 H new ATOM 0 HG22 VAL B 118 22.905 9.055 1.961 1.00 0.00 H new ATOM 0 HG23 VAL B 118 21.808 10.323 1.366 1.00 0.00 H new ATOM 606 N CYS B 119 17.956 7.502 2.278 1.00 0.00 N ATOM 607 CA CYS B 119 16.798 6.683 2.659 1.00 0.00 C ATOM 608 C CYS B 119 16.345 5.678 1.561 1.00 0.00 C ATOM 609 O CYS B 119 15.270 5.078 1.657 1.00 0.00 O ATOM 610 CB CYS B 119 15.679 7.613 3.151 1.00 0.00 C ATOM 611 SG CYS B 119 14.447 6.841 4.239 1.00 0.00 S ATOM 0 H CYS B 119 17.696 8.408 1.889 1.00 0.00 H new ATOM 0 HA CYS B 119 17.092 6.026 3.478 1.00 0.00 H new ATOM 0 HB2 CYS B 119 16.133 8.451 3.681 1.00 0.00 H new ATOM 0 HB3 CYS B 119 15.165 8.026 2.283 1.00 0.00 H new