USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 GLN : amide:sc= -1.96 K(o=-2,f=-4.4!) USER MOD Set 1.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -1.96 F(o=-3.8!,f=-2) USER MOD Single : A 25 GLN : amide:sc= -8.1! C(o=-8.1!,f=-13!) USER MOD Single : A 32 HIS : no HD1:sc= -0.7 X(o=-0.7,f=-0.8) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0562 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA GLY A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C GLY A 1 1.537 1.062 -2.208 1.00 0.00 C ATOM 4 O GLY A 1 0.354 1.058 -2.544 1.00 0.00 O ATOM 0 H1 GLY A 1 1.708 -0.729 0.635 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.406 0.932 0.454 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.324 -0.203 -0.196 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.127 0.189 -1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.010 -0.983 -1.711 1.00 0.00 H new ATOM 8 N SER A 2 2.433 1.945 -2.623 1.00 0.00 N ATOM 9 CA SER A 2 2.064 3.010 -3.540 1.00 0.00 C ATOM 10 C SER A 2 3.200 3.263 -4.532 1.00 0.00 C ATOM 11 O SER A 2 3.219 4.288 -5.212 1.00 0.00 O ATOM 12 CB SER A 2 1.725 4.296 -2.782 1.00 0.00 C ATOM 13 OG SER A 2 0.340 4.618 -2.870 1.00 0.00 O ATOM 0 H SER A 2 3.413 1.945 -2.341 1.00 0.00 H new ATOM 0 HA SER A 2 1.175 2.697 -4.088 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.005 4.184 -1.735 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.315 5.120 -3.184 1.00 0.00 H new ATOM 0 HG SER A 2 0.164 5.444 -2.372 1.00 0.00 H new ATOM 19 N SER A 3 4.120 2.311 -4.585 1.00 0.00 N ATOM 20 CA SER A 3 5.257 2.417 -5.483 1.00 0.00 C ATOM 21 C SER A 3 6.132 3.607 -5.082 1.00 0.00 C ATOM 22 O SER A 3 5.937 4.718 -5.571 1.00 0.00 O ATOM 23 CB SER A 3 4.800 2.561 -6.936 1.00 0.00 C ATOM 24 OG SER A 3 4.647 1.297 -7.576 1.00 0.00 O ATOM 0 H SER A 3 4.101 1.462 -4.020 1.00 0.00 H new ATOM 0 HA SER A 3 5.842 1.501 -5.403 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.853 3.100 -6.966 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.525 3.160 -7.486 1.00 0.00 H new ATOM 0 HG SER A 3 4.353 1.432 -8.501 1.00 0.00 H new ATOM 30 N ARG A 4 7.077 3.332 -4.195 1.00 0.00 N ATOM 31 CA ARG A 4 7.982 4.366 -3.722 1.00 0.00 C ATOM 32 C ARG A 4 9.419 3.840 -3.692 1.00 0.00 C ATOM 33 O ARG A 4 9.676 2.703 -4.085 1.00 0.00 O ATOM 34 CB ARG A 4 7.591 4.842 -2.322 1.00 0.00 C ATOM 35 CG ARG A 4 6.360 5.748 -2.375 1.00 0.00 C ATOM 36 CD ARG A 4 6.716 7.182 -1.977 1.00 0.00 C ATOM 37 NE ARG A 4 5.488 7.928 -1.619 1.00 0.00 N ATOM 38 CZ ARG A 4 4.588 8.379 -2.518 1.00 0.00 C ATOM 39 NH1 ARG A 4 4.771 8.164 -3.839 1.00 0.00 N ATOM 40 NH2 ARG A 4 3.527 9.034 -2.087 1.00 0.00 N ATOM 0 H ARG A 4 7.236 2.409 -3.792 1.00 0.00 H new ATOM 0 HA ARG A 4 7.914 5.208 -4.411 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.386 3.981 -1.685 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.424 5.381 -1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.941 5.740 -3.381 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.591 5.362 -1.706 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.405 7.173 -1.133 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.227 7.681 -2.801 1.00 0.00 H new ATOM 0 HE ARG A 4 5.311 8.113 -0.632 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.594 7.657 -4.164 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.086 8.508 -4.511 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.397 9.193 -1.088 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.837 9.382 -2.753 1.00 0.00 H new ATOM 53 N CYS A 5 10.318 4.693 -3.222 1.00 0.00 N ATOM 54 CA CYS A 5 11.722 4.329 -3.136 1.00 0.00 C ATOM 55 C CYS A 5 12.496 5.528 -2.586 1.00 0.00 C ATOM 56 O CYS A 5 13.204 6.208 -3.327 1.00 0.00 O ATOM 57 CB CYS A 5 12.270 3.866 -4.487 1.00 0.00 C ATOM 58 SG CYS A 5 14.070 3.534 -4.512 1.00 0.00 S ATOM 0 H CYS A 5 10.101 5.635 -2.897 1.00 0.00 H new ATOM 0 HA CYS A 5 11.840 3.481 -2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 5 11.743 2.960 -4.786 1.00 0.00 H new ATOM 0 HB3 CYS A 5 12.045 4.626 -5.235 1.00 0.00 H new ATOM 63 N PRO A 6 12.331 5.758 -1.255 1.00 0.00 N ATOM 64 CA PRO A 6 13.006 6.864 -0.597 1.00 0.00 C ATOM 65 C PRO A 6 14.491 6.557 -0.395 1.00 0.00 C ATOM 66 O PRO A 6 14.889 5.393 -0.355 1.00 0.00 O ATOM 67 CB PRO A 6 12.257 7.060 0.710 1.00 0.00 C ATOM 68 CG PRO A 6 11.491 5.769 0.950 1.00 0.00 C ATOM 69 CD PRO A 6 11.500 4.974 -0.346 1.00 0.00 C ATOM 0 HA PRO A 6 12.992 7.779 -1.190 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.947 7.262 1.529 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.578 7.911 0.647 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.953 5.195 1.753 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.468 5.984 1.259 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.911 3.976 -0.195 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.492 4.848 -0.740 1.00 0.00 H new ATOM 77 N PRO A 7 15.292 7.649 -0.269 1.00 0.00 N ATOM 78 CA PRO A 7 16.724 7.508 -0.072 1.00 0.00 C ATOM 79 C PRO A 7 17.040 7.068 1.359 1.00 0.00 C ATOM 80 O PRO A 7 16.726 7.777 2.314 1.00 0.00 O ATOM 81 CB PRO A 7 17.305 8.870 -0.417 1.00 0.00 C ATOM 82 CG PRO A 7 16.144 9.848 -0.344 1.00 0.00 C ATOM 83 CD PRO A 7 14.856 9.042 -0.311 1.00 0.00 C ATOM 0 HA PRO A 7 17.161 6.733 -0.701 1.00 0.00 H new ATOM 0 HB2 PRO A 7 18.094 9.147 0.283 1.00 0.00 H new ATOM 0 HB3 PRO A 7 17.749 8.865 -1.412 1.00 0.00 H new ATOM 0 HG2 PRO A 7 16.226 10.472 0.546 1.00 0.00 H new ATOM 0 HG3 PRO A 7 16.154 10.517 -1.205 1.00 0.00 H new ATOM 0 HD2 PRO A 7 14.253 9.295 0.561 1.00 0.00 H new ATOM 0 HD3 PRO A 7 14.243 9.239 -1.190 1.00 0.00 H new ATOM 91 N GLY A 8 17.658 5.901 1.463 1.00 0.00 N ATOM 92 CA GLY A 8 18.020 5.359 2.762 1.00 0.00 C ATOM 93 C GLY A 8 18.676 3.984 2.618 1.00 0.00 C ATOM 94 O GLY A 8 18.012 2.958 2.756 1.00 0.00 O ATOM 0 H GLY A 8 17.917 5.315 0.669 1.00 0.00 H new ATOM 0 HA2 GLY A 8 18.704 6.041 3.267 1.00 0.00 H new ATOM 0 HA3 GLY A 8 17.131 5.278 3.387 1.00 0.00 H new ATOM 98 N GLN A 9 19.972 4.008 2.342 1.00 0.00 N ATOM 99 CA GLN A 9 20.725 2.776 2.179 1.00 0.00 C ATOM 100 C GLN A 9 21.883 2.726 3.177 1.00 0.00 C ATOM 101 O GLN A 9 22.394 3.764 3.594 1.00 0.00 O ATOM 102 CB GLN A 9 21.233 2.631 0.743 1.00 0.00 C ATOM 103 CG GLN A 9 21.961 3.897 0.288 1.00 0.00 C ATOM 104 CD GLN A 9 20.978 4.917 -0.292 1.00 0.00 C ATOM 105 OE1 GLN A 9 19.809 4.640 -0.502 1.00 0.00 O ATOM 106 NE2 GLN A 9 21.517 6.108 -0.537 1.00 0.00 N ATOM 0 H GLN A 9 20.519 4.861 2.227 1.00 0.00 H new ATOM 0 HA GLN A 9 20.060 1.937 2.382 1.00 0.00 H new ATOM 0 HB2 GLN A 9 21.906 1.776 0.676 1.00 0.00 H new ATOM 0 HB3 GLN A 9 20.395 2.429 0.076 1.00 0.00 H new ATOM 0 HG2 GLN A 9 22.493 4.338 1.131 1.00 0.00 H new ATOM 0 HG3 GLN A 9 22.709 3.641 -0.462 1.00 0.00 H new ATOM 0 HE21 GLN A 9 22.504 6.272 -0.337 1.00 0.00 H new ATOM 0 HE22 GLN A 9 20.944 6.857 -0.925 1.00 0.00 H new ATOM 115 N PHE A 10 22.264 1.507 3.532 1.00 0.00 N ATOM 116 CA PHE A 10 23.352 1.307 4.474 1.00 0.00 C ATOM 117 C PHE A 10 23.828 -0.146 4.461 1.00 0.00 C ATOM 118 O PHE A 10 23.612 -0.865 3.487 1.00 0.00 O ATOM 119 CB PHE A 10 22.807 1.641 5.865 1.00 0.00 C ATOM 120 CG PHE A 10 21.706 0.693 6.345 1.00 0.00 C ATOM 121 CD1 PHE A 10 21.159 -0.206 5.483 1.00 0.00 C ATOM 122 CD2 PHE A 10 21.274 0.750 7.633 1.00 0.00 C ATOM 123 CE1 PHE A 10 20.137 -1.086 5.929 1.00 0.00 C ATOM 124 CE2 PHE A 10 20.252 -0.129 8.079 1.00 0.00 C ATOM 125 CZ PHE A 10 19.705 -1.029 7.218 1.00 0.00 C ATOM 0 H PHE A 10 21.838 0.648 3.184 1.00 0.00 H new ATOM 0 HA PHE A 10 24.198 1.940 4.206 1.00 0.00 H new ATOM 0 HB2 PHE A 10 23.629 1.619 6.581 1.00 0.00 H new ATOM 0 HB3 PHE A 10 22.418 2.659 5.857 1.00 0.00 H new ATOM 0 HD1 PHE A 10 21.502 -0.251 4.460 1.00 0.00 H new ATOM 0 HD2 PHE A 10 21.708 1.464 8.317 1.00 0.00 H new ATOM 0 HE1 PHE A 10 19.703 -1.800 5.245 1.00 0.00 H new ATOM 0 HE2 PHE A 10 19.909 -0.083 9.102 1.00 0.00 H new ATOM 0 HZ PHE A 10 18.928 -1.698 7.557 1.00 0.00 H new ATOM 135 N ARG A 11 24.468 -0.536 5.554 1.00 0.00 N ATOM 136 CA ARG A 11 24.977 -1.891 5.681 1.00 0.00 C ATOM 137 C ARG A 11 24.231 -2.637 6.789 1.00 0.00 C ATOM 138 O ARG A 11 24.653 -3.713 7.210 1.00 0.00 O ATOM 139 CB ARG A 11 26.475 -1.889 5.995 1.00 0.00 C ATOM 140 CG ARG A 11 27.263 -2.622 4.907 1.00 0.00 C ATOM 141 CD ARG A 11 28.769 -2.436 5.102 1.00 0.00 C ATOM 142 NE ARG A 11 29.498 -2.921 3.909 1.00 0.00 N ATOM 143 CZ ARG A 11 30.824 -3.170 3.882 1.00 0.00 C ATOM 144 NH1 ARG A 11 31.580 -2.981 4.985 1.00 0.00 N ATOM 145 NH2 ARG A 11 31.372 -3.600 2.760 1.00 0.00 N ATOM 0 H ARG A 11 24.646 0.063 6.360 1.00 0.00 H new ATOM 0 HA ARG A 11 24.818 -2.396 4.728 1.00 0.00 H new ATOM 0 HB2 ARG A 11 26.832 -0.862 6.078 1.00 0.00 H new ATOM 0 HB3 ARG A 11 26.649 -2.366 6.959 1.00 0.00 H new ATOM 0 HG2 ARG A 11 27.018 -3.684 4.929 1.00 0.00 H new ATOM 0 HG3 ARG A 11 26.971 -2.247 3.926 1.00 0.00 H new ATOM 0 HD2 ARG A 11 28.995 -1.383 5.273 1.00 0.00 H new ATOM 0 HD3 ARG A 11 29.099 -2.981 5.986 1.00 0.00 H new ATOM 0 HE ARG A 11 28.965 -3.077 3.054 1.00 0.00 H new ATOM 0 HH11 ARG A 11 31.149 -2.648 5.847 1.00 0.00 H new ATOM 0 HH12 ARG A 11 32.582 -3.172 4.956 1.00 0.00 H new ATOM 0 HH21 ARG A 11 30.794 -3.739 1.931 1.00 0.00 H new ATOM 0 HH22 ARG A 11 32.373 -3.793 2.723 1.00 0.00 H new ATOM 158 N CYS A 12 23.137 -2.035 7.231 1.00 0.00 N ATOM 159 CA CYS A 12 22.328 -2.629 8.282 1.00 0.00 C ATOM 160 C CYS A 12 22.918 -2.216 9.632 1.00 0.00 C ATOM 161 O CYS A 12 23.261 -3.068 10.450 1.00 0.00 O ATOM 162 CB CYS A 12 22.242 -4.149 8.138 1.00 0.00 C ATOM 163 SG CYS A 12 20.804 -4.918 8.970 1.00 0.00 S ATOM 0 H CYS A 12 22.792 -1.142 6.880 1.00 0.00 H new ATOM 0 HA CYS A 12 21.304 -2.264 8.207 1.00 0.00 H new ATOM 0 HB2 CYS A 12 22.206 -4.398 7.077 1.00 0.00 H new ATOM 0 HB3 CYS A 12 23.155 -4.590 8.539 1.00 0.00 H new ATOM 168 N SER A 13 23.017 -0.908 9.823 1.00 0.00 N ATOM 169 CA SER A 13 23.559 -0.372 11.060 1.00 0.00 C ATOM 170 C SER A 13 22.797 0.893 11.461 1.00 0.00 C ATOM 171 O SER A 13 23.187 1.586 12.399 1.00 0.00 O ATOM 172 CB SER A 13 25.053 -0.071 10.922 1.00 0.00 C ATOM 173 OG SER A 13 25.349 0.619 9.711 1.00 0.00 O ATOM 0 H SER A 13 22.731 -0.204 9.142 1.00 0.00 H new ATOM 0 HA SER A 13 23.438 -1.123 11.840 1.00 0.00 H new ATOM 0 HB2 SER A 13 25.382 0.529 11.771 1.00 0.00 H new ATOM 0 HB3 SER A 13 25.615 -1.004 10.954 1.00 0.00 H new ATOM 0 HG SER A 13 26.312 0.794 9.661 1.00 0.00 H new ATOM 179 N GLU A 14 21.725 1.156 10.729 1.00 0.00 N ATOM 180 CA GLU A 14 20.905 2.325 10.995 1.00 0.00 C ATOM 181 C GLU A 14 19.824 2.471 9.923 1.00 0.00 C ATOM 182 O GLU A 14 20.132 2.664 8.748 1.00 0.00 O ATOM 183 CB GLU A 14 21.764 3.588 11.084 1.00 0.00 C ATOM 184 CG GLU A 14 22.759 3.657 9.924 1.00 0.00 C ATOM 185 CD GLU A 14 23.724 4.831 10.098 1.00 0.00 C ATOM 186 OE1 GLU A 14 24.038 5.212 11.236 1.00 0.00 O ATOM 187 OE2 GLU A 14 24.154 5.352 8.999 1.00 0.00 O ATOM 0 H GLU A 14 21.405 0.579 9.951 1.00 0.00 H new ATOM 0 HA GLU A 14 20.416 2.189 11.959 1.00 0.00 H new ATOM 0 HB2 GLU A 14 21.123 4.470 11.071 1.00 0.00 H new ATOM 0 HB3 GLU A 14 22.303 3.600 12.031 1.00 0.00 H new ATOM 0 HG2 GLU A 14 23.321 2.725 9.867 1.00 0.00 H new ATOM 0 HG3 GLU A 14 22.219 3.762 8.983 1.00 0.00 H new ATOM 195 N PRO A 15 18.546 2.371 10.378 1.00 0.00 N ATOM 196 CA PRO A 15 17.417 2.490 9.470 1.00 0.00 C ATOM 197 C PRO A 15 17.193 3.947 9.061 1.00 0.00 C ATOM 198 O PRO A 15 16.825 4.779 9.889 1.00 0.00 O ATOM 199 CB PRO A 15 16.239 1.898 10.228 1.00 0.00 C ATOM 200 CG PRO A 15 16.645 1.896 11.693 1.00 0.00 C ATOM 201 CD PRO A 15 18.143 2.142 11.762 1.00 0.00 C ATOM 0 HA PRO A 15 17.576 1.961 8.530 1.00 0.00 H new ATOM 0 HB2 PRO A 15 15.337 2.491 10.073 1.00 0.00 H new ATOM 0 HB3 PRO A 15 16.020 0.888 9.882 1.00 0.00 H new ATOM 0 HG2 PRO A 15 16.106 2.670 12.240 1.00 0.00 H new ATOM 0 HG3 PRO A 15 16.393 0.943 12.158 1.00 0.00 H new ATOM 0 HD2 PRO A 15 18.374 3.003 12.389 1.00 0.00 H new ATOM 0 HD3 PRO A 15 18.665 1.286 12.190 1.00 0.00 H new ATOM 209 N PRO A 16 17.432 4.219 7.750 1.00 0.00 N ATOM 210 CA PRO A 16 17.261 5.561 7.221 1.00 0.00 C ATOM 211 C PRO A 16 15.778 5.901 7.057 1.00 0.00 C ATOM 212 O PRO A 16 15.241 6.725 7.796 1.00 0.00 O ATOM 213 CB PRO A 16 18.019 5.564 5.904 1.00 0.00 C ATOM 214 CG PRO A 16 18.194 4.104 5.520 1.00 0.00 C ATOM 215 CD PRO A 16 17.869 3.259 6.741 1.00 0.00 C ATOM 0 HA PRO A 16 17.648 6.329 7.890 1.00 0.00 H new ATOM 0 HB2 PRO A 16 17.466 6.106 5.137 1.00 0.00 H new ATOM 0 HB3 PRO A 16 18.985 6.058 6.010 1.00 0.00 H new ATOM 0 HG2 PRO A 16 17.535 3.846 4.691 1.00 0.00 H new ATOM 0 HG3 PRO A 16 19.215 3.917 5.187 1.00 0.00 H new ATOM 0 HD2 PRO A 16 17.088 2.531 6.522 1.00 0.00 H new ATOM 0 HD3 PRO A 16 18.741 2.699 7.079 1.00 0.00 H new ATOM 223 N GLY A 17 15.158 5.248 6.086 1.00 0.00 N ATOM 224 CA GLY A 17 13.747 5.470 5.816 1.00 0.00 C ATOM 225 C GLY A 17 13.047 4.162 5.445 1.00 0.00 C ATOM 226 O GLY A 17 13.156 3.694 4.312 1.00 0.00 O ATOM 0 H GLY A 17 15.606 4.565 5.476 1.00 0.00 H new ATOM 0 HA2 GLY A 17 13.269 5.906 6.694 1.00 0.00 H new ATOM 0 HA3 GLY A 17 13.637 6.188 5.004 1.00 0.00 H new ATOM 230 N ALA A 18 12.342 3.607 6.421 1.00 0.00 N ATOM 231 CA ALA A 18 11.624 2.362 6.211 1.00 0.00 C ATOM 232 C ALA A 18 10.828 2.451 4.908 1.00 0.00 C ATOM 233 O ALA A 18 10.046 3.381 4.716 1.00 0.00 O ATOM 234 CB ALA A 18 10.732 2.077 7.421 1.00 0.00 C ATOM 0 H ALA A 18 12.253 3.997 7.359 1.00 0.00 H new ATOM 0 HA ALA A 18 12.320 1.529 6.116 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.193 1.143 7.264 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.349 1.994 8.316 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.018 2.891 7.546 1.00 0.00 H new ATOM 240 N HIS A 19 11.054 1.470 4.046 1.00 0.00 N ATOM 241 CA HIS A 19 10.367 1.426 2.766 1.00 0.00 C ATOM 242 C HIS A 19 10.856 0.219 1.963 1.00 0.00 C ATOM 243 O HIS A 19 11.763 0.341 1.141 1.00 0.00 O ATOM 244 CB HIS A 19 10.537 2.747 2.012 1.00 0.00 C ATOM 245 CG HIS A 19 9.271 3.565 1.916 1.00 0.00 C ATOM 246 ND1 HIS A 19 8.922 4.740 2.513 1.00 0.00 N flip ATOM 247 CD2 HIS A 19 8.195 3.191 1.131 1.00 0.00 C flip ATOM 248 CE1 HIS A 19 7.699 5.067 2.114 1.00 0.00 C flip ATOM 249 NE2 HIS A 19 7.246 4.107 1.257 1.00 0.00 N flip ATOM 0 H HIS A 19 11.703 0.700 4.209 1.00 0.00 H new ATOM 0 HA HIS A 19 9.296 1.302 2.928 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.305 3.341 2.508 1.00 0.00 H new ATOM 0 HB3 HIS A 19 10.898 2.536 1.006 1.00 0.00 H new ATOM 0 HD2 HIS A 19 8.138 2.303 0.519 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.153 5.948 2.418 1.00 0.00 H new ATOM 0 HE2 HIS A 19 6.337 4.096 0.795 1.00 0.00 H new ATOM 257 N GLY A 20 10.233 -0.920 2.230 1.00 0.00 N ATOM 258 CA GLY A 20 10.593 -2.149 1.542 1.00 0.00 C ATOM 259 C GLY A 20 10.205 -2.084 0.064 1.00 0.00 C ATOM 260 O GLY A 20 10.457 -3.023 -0.690 1.00 0.00 O ATOM 0 H GLY A 20 9.482 -1.018 2.913 1.00 0.00 H new ATOM 0 HA2 GLY A 20 11.666 -2.320 1.633 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.094 -2.995 2.016 1.00 0.00 H new ATOM 264 N GLU A 21 9.598 -0.966 -0.307 1.00 0.00 N ATOM 265 CA GLU A 21 9.173 -0.766 -1.682 1.00 0.00 C ATOM 266 C GLU A 21 10.388 -0.571 -2.591 1.00 0.00 C ATOM 267 O GLU A 21 10.262 -0.589 -3.814 1.00 0.00 O ATOM 268 CB GLU A 21 8.211 0.419 -1.792 1.00 0.00 C ATOM 269 CG GLU A 21 7.121 0.146 -2.831 1.00 0.00 C ATOM 270 CD GLU A 21 7.724 -0.015 -4.228 1.00 0.00 C ATOM 271 OE1 GLU A 21 7.959 -1.148 -4.675 1.00 0.00 O ATOM 272 OE2 GLU A 21 7.948 1.089 -4.856 1.00 0.00 O ATOM 0 H GLU A 21 9.390 -0.189 0.321 1.00 0.00 H new ATOM 0 HA GLU A 21 8.638 -1.658 -2.009 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.753 0.612 -0.822 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.764 1.317 -2.067 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.574 -0.757 -2.561 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.402 0.965 -2.833 1.00 0.00 H new ATOM 280 N CYS A 22 11.538 -0.390 -1.957 1.00 0.00 N ATOM 281 CA CYS A 22 12.775 -0.192 -2.693 1.00 0.00 C ATOM 282 C CYS A 22 13.895 -0.927 -1.956 1.00 0.00 C ATOM 283 O CYS A 22 14.292 -2.021 -2.354 1.00 0.00 O ATOM 284 CB CYS A 22 13.092 1.294 -2.878 1.00 0.00 C ATOM 285 SG CYS A 22 14.542 1.643 -3.938 1.00 0.00 S ATOM 0 H CYS A 22 11.639 -0.376 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 22 12.673 -0.602 -3.698 1.00 0.00 H new ATOM 0 HB2 CYS A 22 12.219 1.787 -3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 22 13.260 1.740 -1.898 1.00 0.00 H new ATOM 290 N TYR A 23 14.375 -0.297 -0.894 1.00 0.00 N ATOM 291 CA TYR A 23 15.442 -0.878 -0.097 1.00 0.00 C ATOM 292 C TYR A 23 14.877 -1.783 1.000 1.00 0.00 C ATOM 293 O TYR A 23 13.678 -1.759 1.273 1.00 0.00 O ATOM 294 CB TYR A 23 16.170 0.299 0.555 1.00 0.00 C ATOM 295 CG TYR A 23 17.239 0.939 -0.333 1.00 0.00 C ATOM 296 CD1 TYR A 23 18.429 0.280 -0.564 1.00 0.00 C ATOM 297 CD2 TYR A 23 17.012 2.175 -0.904 1.00 0.00 C ATOM 298 CE1 TYR A 23 19.435 0.883 -1.400 1.00 0.00 C ATOM 299 CE2 TYR A 23 18.018 2.777 -1.741 1.00 0.00 C ATOM 300 CZ TYR A 23 19.180 2.101 -1.947 1.00 0.00 C ATOM 301 OH TYR A 23 20.130 2.670 -2.737 1.00 0.00 O ATOM 0 H TYR A 23 14.044 0.611 -0.567 1.00 0.00 H new ATOM 0 HA TYR A 23 16.100 -1.484 -0.720 1.00 0.00 H new ATOM 0 HB2 TYR A 23 15.438 1.059 0.829 1.00 0.00 H new ATOM 0 HB3 TYR A 23 16.637 -0.043 1.479 1.00 0.00 H new ATOM 0 HD1 TYR A 23 18.606 -0.688 -0.118 1.00 0.00 H new ATOM 0 HD2 TYR A 23 16.080 2.691 -0.723 1.00 0.00 H new ATOM 0 HE1 TYR A 23 20.371 0.379 -1.588 1.00 0.00 H new ATOM 0 HE2 TYR A 23 17.853 3.743 -2.195 1.00 0.00 H new ATOM 0 HH TYR A 23 19.810 3.539 -3.059 1.00 0.00 H new ATOM 311 N PRO A 24 15.791 -2.581 1.614 1.00 0.00 N ATOM 312 CA PRO A 24 15.397 -3.492 2.674 1.00 0.00 C ATOM 313 C PRO A 24 15.131 -2.735 3.977 1.00 0.00 C ATOM 314 O PRO A 24 15.013 -3.344 5.040 1.00 0.00 O ATOM 315 CB PRO A 24 16.542 -4.485 2.787 1.00 0.00 C ATOM 316 CG PRO A 24 17.734 -3.823 2.114 1.00 0.00 C ATOM 317 CD PRO A 24 17.219 -2.636 1.316 1.00 0.00 C ATOM 0 HA PRO A 24 14.461 -4.008 2.459 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.760 -4.714 3.830 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.292 -5.427 2.300 1.00 0.00 H new ATOM 0 HG2 PRO A 24 18.460 -3.496 2.859 1.00 0.00 H new ATOM 0 HG3 PRO A 24 18.244 -4.530 1.460 1.00 0.00 H new ATOM 0 HD2 PRO A 24 17.721 -1.714 1.609 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.396 -2.769 0.249 1.00 0.00 H new ATOM 325 N GLN A 25 15.044 -1.419 3.852 1.00 0.00 N ATOM 326 CA GLN A 25 14.794 -0.573 5.007 1.00 0.00 C ATOM 327 C GLN A 25 13.674 -1.164 5.866 1.00 0.00 C ATOM 328 O GLN A 25 13.727 -1.095 7.093 1.00 0.00 O ATOM 329 CB GLN A 25 14.458 0.856 4.576 1.00 0.00 C ATOM 330 CG GLN A 25 15.626 1.488 3.815 1.00 0.00 C ATOM 331 CD GLN A 25 15.148 2.657 2.950 1.00 0.00 C ATOM 332 OE1 GLN A 25 15.660 3.762 3.017 1.00 0.00 O ATOM 333 NE2 GLN A 25 14.141 2.351 2.137 1.00 0.00 N ATOM 0 H GLN A 25 15.142 -0.918 2.969 1.00 0.00 H new ATOM 0 HA GLN A 25 15.703 -0.533 5.607 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.569 0.850 3.945 1.00 0.00 H new ATOM 0 HB3 GLN A 25 14.222 1.458 5.453 1.00 0.00 H new ATOM 0 HG2 GLN A 25 16.379 1.838 4.522 1.00 0.00 H new ATOM 0 HG3 GLN A 25 16.104 0.737 3.186 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.759 1.405 2.132 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.750 3.062 1.519 1.00 0.00 H new ATOM 342 N ASP A 26 12.688 -1.731 5.187 1.00 0.00 N ATOM 343 CA ASP A 26 11.558 -2.334 5.873 1.00 0.00 C ATOM 344 C ASP A 26 12.071 -3.337 6.909 1.00 0.00 C ATOM 345 O ASP A 26 11.564 -3.392 8.028 1.00 0.00 O ATOM 346 CB ASP A 26 10.656 -3.086 4.893 1.00 0.00 C ATOM 347 CG ASP A 26 9.821 -4.209 5.513 1.00 0.00 C ATOM 348 OD1 ASP A 26 10.079 -5.399 5.282 1.00 0.00 O ATOM 349 OD2 ASP A 26 8.856 -3.814 6.273 1.00 0.00 O ATOM 0 H ASP A 26 12.648 -1.786 4.169 1.00 0.00 H new ATOM 0 HA ASP A 26 10.988 -1.536 6.348 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.982 -2.371 4.421 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.276 -3.509 4.103 1.00 0.00 H new ATOM 355 N TRP A 27 13.069 -4.104 6.498 1.00 0.00 N ATOM 356 CA TRP A 27 13.656 -5.102 7.376 1.00 0.00 C ATOM 357 C TRP A 27 13.802 -4.481 8.767 1.00 0.00 C ATOM 358 O TRP A 27 13.479 -5.115 9.771 1.00 0.00 O ATOM 359 CB TRP A 27 14.981 -5.619 6.811 1.00 0.00 C ATOM 360 CG TRP A 27 14.826 -6.496 5.567 1.00 0.00 C ATOM 361 CD1 TRP A 27 14.437 -6.126 4.339 1.00 0.00 C ATOM 362 CD2 TRP A 27 15.075 -7.915 5.479 1.00 0.00 C ATOM 363 NE1 TRP A 27 14.417 -7.197 3.470 1.00 0.00 N ATOM 364 CE2 TRP A 27 14.818 -8.320 4.185 1.00 0.00 C ATOM 365 CE3 TRP A 27 15.505 -8.826 6.460 1.00 0.00 C ATOM 366 CZ2 TRP A 27 14.960 -9.644 3.753 1.00 0.00 C ATOM 367 CZ3 TRP A 27 15.642 -10.146 6.013 1.00 0.00 C ATOM 368 CH2 TRP A 27 15.386 -10.569 4.714 1.00 0.00 C ATOM 0 H TRP A 27 13.486 -4.055 5.569 1.00 0.00 H new ATOM 0 HA TRP A 27 13.010 -5.977 7.451 1.00 0.00 H new ATOM 0 HB2 TRP A 27 15.617 -4.768 6.566 1.00 0.00 H new ATOM 0 HB3 TRP A 27 15.496 -6.190 7.584 1.00 0.00 H new ATOM 0 HD1 TRP A 27 14.172 -5.116 4.064 1.00 0.00 H new ATOM 0 HE1 TRP A 27 14.156 -7.170 2.484 1.00 0.00 H new ATOM 0 HE3 TRP A 27 15.713 -8.531 7.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 14.752 -9.936 2.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 15.969 -10.887 6.727 1.00 0.00 H new ATOM 0 HH2 TRP A 27 15.515 -11.607 4.447 1.00 0.00 H new ATOM 379 N LEU A 28 14.289 -3.249 8.782 1.00 0.00 N ATOM 380 CA LEU A 28 14.481 -2.535 10.033 1.00 0.00 C ATOM 381 C LEU A 28 13.122 -2.296 10.693 1.00 0.00 C ATOM 382 O LEU A 28 12.102 -2.216 10.010 1.00 0.00 O ATOM 383 CB LEU A 28 15.286 -1.255 9.801 1.00 0.00 C ATOM 384 CG LEU A 28 16.637 -1.429 9.105 1.00 0.00 C ATOM 385 CD1 LEU A 28 16.577 -0.933 7.659 1.00 0.00 C ATOM 386 CD2 LEU A 28 17.754 -0.748 9.898 1.00 0.00 C ATOM 0 H LEU A 28 14.556 -2.727 7.948 1.00 0.00 H new ATOM 0 HA LEU A 28 15.071 -3.134 10.727 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.680 -0.571 9.208 1.00 0.00 H new ATOM 0 HB3 LEU A 28 15.456 -0.776 10.765 1.00 0.00 H new ATOM 0 HG LEU A 28 16.869 -2.494 9.071 1.00 0.00 H new ATOM 0 HD11 LEU A 28 17.550 -1.068 7.187 1.00 0.00 H new ATOM 0 HD12 LEU A 28 15.826 -1.501 7.110 1.00 0.00 H new ATOM 0 HD13 LEU A 28 16.312 0.124 7.648 1.00 0.00 H new ATOM 0 HD21 LEU A 28 18.704 -0.887 9.381 1.00 0.00 H new ATOM 0 HD22 LEU A 28 17.541 0.317 9.985 1.00 0.00 H new ATOM 0 HD23 LEU A 28 17.815 -1.189 10.893 1.00 0.00 H new ATOM 398 N CYS A 29 13.152 -2.189 12.013 1.00 0.00 N ATOM 399 CA CYS A 29 11.934 -1.961 12.773 1.00 0.00 C ATOM 400 C CYS A 29 10.823 -2.821 12.169 1.00 0.00 C ATOM 401 O CYS A 29 10.009 -2.332 11.388 1.00 0.00 O ATOM 402 CB CYS A 29 11.556 -0.479 12.803 1.00 0.00 C ATOM 403 SG CYS A 29 10.037 -0.094 13.748 1.00 0.00 S ATOM 0 H CYS A 29 14.000 -2.256 12.576 1.00 0.00 H new ATOM 0 HA CYS A 29 12.091 -2.250 13.812 1.00 0.00 H new ATOM 0 HB2 CYS A 29 12.385 0.085 13.230 1.00 0.00 H new ATOM 0 HB3 CYS A 29 11.428 -0.130 11.778 1.00 0.00 H new ATOM 408 N ASP A 30 10.824 -4.089 12.554 1.00 0.00 N ATOM 409 CA ASP A 30 9.826 -5.022 12.061 1.00 0.00 C ATOM 410 C ASP A 30 9.320 -5.882 13.221 1.00 0.00 C ATOM 411 O ASP A 30 8.114 -6.047 13.396 1.00 0.00 O ATOM 412 CB ASP A 30 10.420 -5.956 11.004 1.00 0.00 C ATOM 413 CG ASP A 30 11.077 -7.222 11.556 1.00 0.00 C ATOM 414 OD1 ASP A 30 10.326 -8.060 12.101 1.00 0.00 O ATOM 415 OD2 ASP A 30 12.315 -7.324 11.421 1.00 0.00 O ATOM 0 H ASP A 30 11.501 -4.492 13.202 1.00 0.00 H new ATOM 0 HA ASP A 30 9.015 -4.445 11.618 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.629 -6.247 10.312 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.161 -5.403 10.427 1.00 0.00 H new ATOM 420 N GLY A 31 10.268 -6.408 13.983 1.00 0.00 N ATOM 421 CA GLY A 31 9.934 -7.246 15.122 1.00 0.00 C ATOM 422 C GLY A 31 11.197 -7.738 15.831 1.00 0.00 C ATOM 423 O GLY A 31 11.314 -7.624 17.050 1.00 0.00 O ATOM 0 H GLY A 31 11.268 -6.270 13.834 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.315 -6.684 15.822 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.344 -8.100 14.789 1.00 0.00 H new ATOM 427 N HIS A 32 12.112 -8.274 15.036 1.00 0.00 N ATOM 428 CA HIS A 32 13.363 -8.783 15.572 1.00 0.00 C ATOM 429 C HIS A 32 14.537 -8.155 14.820 1.00 0.00 C ATOM 430 O HIS A 32 14.399 -7.761 13.663 1.00 0.00 O ATOM 431 CB HIS A 32 13.386 -10.313 15.536 1.00 0.00 C ATOM 432 CG HIS A 32 13.510 -10.957 16.896 1.00 0.00 C ATOM 433 ND1 HIS A 32 12.945 -10.414 18.037 1.00 0.00 N ATOM 434 CD2 HIS A 32 14.137 -12.104 17.285 1.00 0.00 C ATOM 435 CE1 HIS A 32 13.227 -11.207 19.061 1.00 0.00 C ATOM 436 NE2 HIS A 32 13.967 -12.253 18.593 1.00 0.00 N ATOM 0 H HIS A 32 12.012 -8.367 14.025 1.00 0.00 H new ATOM 0 HA HIS A 32 13.456 -8.500 16.621 1.00 0.00 H new ATOM 0 HB2 HIS A 32 12.473 -10.669 15.059 1.00 0.00 H new ATOM 0 HB3 HIS A 32 14.219 -10.639 14.913 1.00 0.00 H new ATOM 0 HD2 HIS A 32 14.680 -12.777 16.638 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.924 -11.052 20.086 1.00 0.00 H new ATOM 0 HE2 HIS A 32 14.330 -13.023 19.155 1.00 0.00 H new ATOM 444 N PRO A 33 15.697 -8.077 15.527 1.00 0.00 N ATOM 445 CA PRO A 33 16.895 -7.503 14.939 1.00 0.00 C ATOM 446 C PRO A 33 17.530 -8.468 13.936 1.00 0.00 C ATOM 447 O PRO A 33 17.243 -9.664 13.952 1.00 0.00 O ATOM 448 CB PRO A 33 17.801 -7.190 16.118 1.00 0.00 C ATOM 449 CG PRO A 33 17.278 -8.022 17.278 1.00 0.00 C ATOM 450 CD PRO A 33 15.897 -8.533 16.900 1.00 0.00 C ATOM 0 HA PRO A 33 16.690 -6.602 14.362 1.00 0.00 H new ATOM 0 HB2 PRO A 33 18.837 -7.442 15.892 1.00 0.00 H new ATOM 0 HB3 PRO A 33 17.777 -6.127 16.358 1.00 0.00 H new ATOM 0 HG2 PRO A 33 17.950 -8.855 17.484 1.00 0.00 H new ATOM 0 HG3 PRO A 33 17.227 -7.421 18.186 1.00 0.00 H new ATOM 0 HD2 PRO A 33 15.844 -9.620 16.968 1.00 0.00 H new ATOM 0 HD3 PRO A 33 15.131 -8.134 17.565 1.00 0.00 H new ATOM 458 N ASP A 34 18.382 -7.912 13.086 1.00 0.00 N ATOM 459 CA ASP A 34 19.060 -8.709 12.078 1.00 0.00 C ATOM 460 C ASP A 34 20.195 -7.887 11.463 1.00 0.00 C ATOM 461 O ASP A 34 20.512 -8.044 10.286 1.00 0.00 O ATOM 462 CB ASP A 34 18.102 -9.106 10.954 1.00 0.00 C ATOM 463 CG ASP A 34 17.374 -7.940 10.282 1.00 0.00 C ATOM 464 OD1 ASP A 34 17.949 -7.392 9.317 1.00 0.00 O ATOM 465 OD2 ASP A 34 16.258 -7.624 10.748 1.00 0.00 O ATOM 0 H ASP A 34 18.618 -6.920 13.075 1.00 0.00 H new ATOM 0 HA ASP A 34 19.443 -9.608 12.560 1.00 0.00 H new ATOM 0 HB2 ASP A 34 18.663 -9.650 10.194 1.00 0.00 H new ATOM 0 HB3 ASP A 34 17.359 -9.795 11.357 1.00 0.00 H new ATOM 470 N CYS A 35 20.775 -7.028 12.289 1.00 0.00 N ATOM 471 CA CYS A 35 21.867 -6.181 11.841 1.00 0.00 C ATOM 472 C CYS A 35 23.135 -6.596 12.591 1.00 0.00 C ATOM 473 O CYS A 35 23.137 -7.595 13.308 1.00 0.00 O ATOM 474 CB CYS A 35 21.549 -4.697 12.036 1.00 0.00 C ATOM 475 SG CYS A 35 20.622 -3.924 10.660 1.00 0.00 S ATOM 0 H CYS A 35 20.509 -6.901 13.265 1.00 0.00 H new ATOM 0 HA CYS A 35 22.019 -6.315 10.770 1.00 0.00 H new ATOM 0 HB2 CYS A 35 20.973 -4.581 12.954 1.00 0.00 H new ATOM 0 HB3 CYS A 35 22.484 -4.155 12.176 1.00 0.00 H new ATOM 480 N ASP A 36 24.182 -5.807 12.399 1.00 0.00 N ATOM 481 CA ASP A 36 25.453 -6.080 13.048 1.00 0.00 C ATOM 482 C ASP A 36 25.197 -6.572 14.474 1.00 0.00 C ATOM 483 O ASP A 36 25.618 -7.668 14.841 1.00 0.00 O ATOM 484 CB ASP A 36 26.312 -4.816 13.131 1.00 0.00 C ATOM 485 CG ASP A 36 27.799 -5.025 12.842 1.00 0.00 C ATOM 486 OD1 ASP A 36 28.645 -4.934 13.744 1.00 0.00 O ATOM 487 OD2 ASP A 36 28.083 -5.295 11.612 1.00 0.00 O ATOM 0 H ASP A 36 24.176 -4.979 11.803 1.00 0.00 H new ATOM 0 HA ASP A 36 25.977 -6.834 12.460 1.00 0.00 H new ATOM 0 HB2 ASP A 36 25.920 -4.082 12.427 1.00 0.00 H new ATOM 0 HB3 ASP A 36 26.208 -4.389 14.128 1.00 0.00 H new ATOM 493 N ASP A 37 24.509 -5.738 15.240 1.00 0.00 N ATOM 494 CA ASP A 37 24.192 -6.075 16.617 1.00 0.00 C ATOM 495 C ASP A 37 22.690 -6.340 16.740 1.00 0.00 C ATOM 496 O ASP A 37 22.280 -7.364 17.285 1.00 0.00 O ATOM 497 CB ASP A 37 24.548 -4.925 17.561 1.00 0.00 C ATOM 498 CG ASP A 37 25.307 -5.336 18.824 1.00 0.00 C ATOM 499 OD1 ASP A 37 26.319 -6.050 18.758 1.00 0.00 O ATOM 500 OD2 ASP A 37 24.812 -4.887 19.928 1.00 0.00 O ATOM 0 H ASP A 37 24.162 -4.829 14.933 1.00 0.00 H new ATOM 0 HA ASP A 37 24.770 -6.958 16.890 1.00 0.00 H new ATOM 0 HB2 ASP A 37 25.149 -4.199 17.014 1.00 0.00 H new ATOM 0 HB3 ASP A 37 23.629 -4.419 17.856 1.00 0.00 H new ATOM 506 N GLY A 38 21.912 -5.400 16.225 1.00 0.00 N ATOM 507 CA GLY A 38 20.464 -5.520 16.270 1.00 0.00 C ATOM 508 C GLY A 38 19.825 -4.240 16.814 1.00 0.00 C ATOM 509 O GLY A 38 19.071 -4.283 17.785 1.00 0.00 O ATOM 0 H GLY A 38 22.256 -4.552 15.774 1.00 0.00 H new ATOM 0 HA2 GLY A 38 20.081 -5.726 15.270 1.00 0.00 H new ATOM 0 HA3 GLY A 38 20.185 -6.366 16.898 1.00 0.00 H new ATOM 513 N ARG A 39 20.151 -3.132 16.165 1.00 0.00 N ATOM 514 CA ARG A 39 19.618 -1.843 16.571 1.00 0.00 C ATOM 515 C ARG A 39 18.603 -1.340 15.543 1.00 0.00 C ATOM 516 O ARG A 39 17.837 -0.419 15.820 1.00 0.00 O ATOM 517 CB ARG A 39 20.735 -0.808 16.722 1.00 0.00 C ATOM 518 CG ARG A 39 21.713 -0.882 15.548 1.00 0.00 C ATOM 519 CD ARG A 39 22.725 0.264 15.605 1.00 0.00 C ATOM 520 NE ARG A 39 23.948 -0.176 16.313 1.00 0.00 N ATOM 521 CZ ARG A 39 25.050 0.589 16.468 1.00 0.00 C ATOM 522 NH1 ARG A 39 25.092 1.840 15.964 1.00 0.00 N ATOM 523 NH2 ARG A 39 26.086 0.094 17.119 1.00 0.00 N ATOM 0 H ARG A 39 20.778 -3.100 15.361 1.00 0.00 H new ATOM 0 HA ARG A 39 19.128 -1.976 17.535 1.00 0.00 H new ATOM 0 HB2 ARG A 39 20.304 0.192 16.779 1.00 0.00 H new ATOM 0 HB3 ARG A 39 21.270 -0.978 17.657 1.00 0.00 H new ATOM 0 HG2 ARG A 39 22.238 -1.837 15.567 1.00 0.00 H new ATOM 0 HG3 ARG A 39 21.163 -0.840 14.608 1.00 0.00 H new ATOM 0 HD2 ARG A 39 22.976 0.589 14.595 1.00 0.00 H new ATOM 0 HD3 ARG A 39 22.287 1.122 16.116 1.00 0.00 H new ATOM 0 HE ARG A 39 23.959 -1.116 16.709 1.00 0.00 H new ATOM 0 HH11 ARG A 39 24.287 2.215 15.461 1.00 0.00 H new ATOM 0 HH12 ARG A 39 25.928 2.411 16.086 1.00 0.00 H new ATOM 0 HH21 ARG A 39 26.046 -0.853 17.496 1.00 0.00 H new ATOM 0 HH22 ARG A 39 26.926 0.658 17.245 1.00 0.00 H new ATOM 536 N ASP A 40 18.629 -1.968 14.376 1.00 0.00 N ATOM 537 CA ASP A 40 17.720 -1.596 13.305 1.00 0.00 C ATOM 538 C ASP A 40 16.285 -1.604 13.835 1.00 0.00 C ATOM 539 O ASP A 40 15.404 -0.965 13.260 1.00 0.00 O ATOM 540 CB ASP A 40 17.801 -2.590 12.144 1.00 0.00 C ATOM 541 CG ASP A 40 17.724 -4.064 12.548 1.00 0.00 C ATOM 542 OD1 ASP A 40 18.689 -4.525 13.196 1.00 0.00 O ATOM 543 OD2 ASP A 40 16.704 -4.695 12.200 1.00 0.00 O ATOM 0 H ASP A 40 19.265 -2.732 14.149 1.00 0.00 H new ATOM 0 HA ASP A 40 18.003 -0.604 12.951 1.00 0.00 H new ATOM 0 HB2 ASP A 40 16.991 -2.377 11.446 1.00 0.00 H new ATOM 0 HB3 ASP A 40 18.735 -2.424 11.608 1.00 0.00 H new ATOM 548 N GLU A 41 16.093 -2.333 14.924 1.00 0.00 N ATOM 549 CA GLU A 41 14.780 -2.431 15.537 1.00 0.00 C ATOM 550 C GLU A 41 14.889 -2.267 17.055 1.00 0.00 C ATOM 551 O GLU A 41 14.099 -2.841 17.803 1.00 0.00 O ATOM 552 CB GLU A 41 14.104 -3.756 15.177 1.00 0.00 C ATOM 553 CG GLU A 41 14.766 -4.393 13.953 1.00 0.00 C ATOM 554 CD GLU A 41 13.779 -5.289 13.201 1.00 0.00 C ATOM 555 OE1 GLU A 41 12.626 -5.384 13.673 1.00 0.00 O ATOM 556 OE2 GLU A 41 14.201 -5.858 12.171 1.00 0.00 O ATOM 0 H GLU A 41 16.825 -2.862 15.398 1.00 0.00 H new ATOM 0 HA GLU A 41 14.158 -1.625 15.147 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.162 -4.440 16.024 1.00 0.00 H new ATOM 0 HB3 GLU A 41 13.046 -3.586 14.976 1.00 0.00 H new ATOM 0 HG2 GLU A 41 15.135 -3.613 13.287 1.00 0.00 H new ATOM 0 HG3 GLU A 41 15.630 -4.980 14.266 1.00 0.00 H new ATOM 563 N TRP A 42 15.874 -1.481 17.464 1.00 0.00 N ATOM 564 CA TRP A 42 16.096 -1.233 18.878 1.00 0.00 C ATOM 565 C TRP A 42 14.769 -0.785 19.494 1.00 0.00 C ATOM 566 O TRP A 42 14.002 -1.608 19.992 1.00 0.00 O ATOM 567 CB TRP A 42 17.224 -0.222 19.087 1.00 0.00 C ATOM 568 CG TRP A 42 17.378 0.250 20.535 1.00 0.00 C ATOM 569 CD1 TRP A 42 17.201 1.485 21.023 1.00 0.00 C ATOM 570 CD2 TRP A 42 17.748 -0.563 21.668 1.00 0.00 C ATOM 571 NE1 TRP A 42 17.429 1.528 22.383 1.00 0.00 N ATOM 572 CE2 TRP A 42 17.773 0.243 22.788 1.00 0.00 C ATOM 573 CE3 TRP A 42 18.053 -1.933 21.745 1.00 0.00 C ATOM 574 CZ2 TRP A 42 18.097 -0.229 24.066 1.00 0.00 C ATOM 575 CZ3 TRP A 42 18.375 -2.390 23.029 1.00 0.00 C ATOM 576 CH2 TRP A 42 18.404 -1.591 24.167 1.00 0.00 C ATOM 0 H TRP A 42 16.528 -1.007 16.840 1.00 0.00 H new ATOM 0 HA TRP A 42 16.424 -2.142 19.382 1.00 0.00 H new ATOM 0 HB2 TRP A 42 18.163 -0.668 18.760 1.00 0.00 H new ATOM 0 HB3 TRP A 42 17.044 0.644 18.451 1.00 0.00 H new ATOM 0 HD1 TRP A 42 16.916 2.339 20.427 1.00 0.00 H new ATOM 0 HE1 TRP A 42 17.358 2.351 22.981 1.00 0.00 H new ATOM 0 HE3 TRP A 42 18.040 -2.582 20.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 18.109 0.423 24.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 18.618 -3.436 23.144 1.00 0.00 H new ATOM 0 HH2 TRP A 42 18.662 -2.019 25.124 1.00 0.00 H new ATOM 587 N GLY A 43 14.539 0.519 19.440 1.00 0.00 N ATOM 588 CA GLY A 43 13.319 1.087 19.986 1.00 0.00 C ATOM 589 C GLY A 43 12.127 0.811 19.068 1.00 0.00 C ATOM 590 O GLY A 43 11.437 1.738 18.645 1.00 0.00 O ATOM 0 H GLY A 43 15.178 1.198 19.026 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.128 0.666 20.973 1.00 0.00 H new ATOM 0 HA3 GLY A 43 13.441 2.162 20.116 1.00 0.00 H new ATOM 594 N CYS A 44 11.920 -0.467 18.786 1.00 0.00 N ATOM 595 CA CYS A 44 10.824 -0.876 17.925 1.00 0.00 C ATOM 596 C CYS A 44 10.370 -2.272 18.356 1.00 0.00 C ATOM 597 O CYS A 44 9.176 -2.518 18.519 1.00 0.00 O ATOM 598 CB CYS A 44 11.219 -0.835 16.448 1.00 0.00 C ATOM 599 SG CYS A 44 9.903 -1.354 15.287 1.00 0.00 S ATOM 0 H CYS A 44 12.493 -1.233 19.139 1.00 0.00 H new ATOM 0 HA CYS A 44 9.995 -0.176 18.031 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.526 0.180 16.197 1.00 0.00 H new ATOM 0 HB3 CYS A 44 12.088 -1.477 16.301 1.00 0.00 H new ATOM 604 N GLY A 45 11.347 -3.150 18.528 1.00 0.00 N ATOM 605 CA GLY A 45 11.064 -4.516 18.937 1.00 0.00 C ATOM 606 C GLY A 45 10.203 -4.542 20.201 1.00 0.00 C ATOM 607 O GLY A 45 10.619 -4.053 21.251 1.00 0.00 O ATOM 0 H GLY A 45 12.336 -2.942 18.392 1.00 0.00 H new ATOM 0 HA2 GLY A 45 10.550 -5.042 18.132 1.00 0.00 H new ATOM 0 HA3 GLY A 45 11.999 -5.046 19.118 1.00 0.00 H new ATOM 611 N THR A 46 9.017 -5.117 20.060 1.00 0.00 N ATOM 612 CA THR A 46 8.094 -5.213 21.178 1.00 0.00 C ATOM 613 C THR A 46 8.635 -6.178 22.235 1.00 0.00 C ATOM 614 O THR A 46 8.351 -6.027 23.422 1.00 0.00 O ATOM 615 CB THR A 46 6.726 -5.619 20.627 1.00 0.00 C ATOM 616 OG1 THR A 46 7.000 -6.767 19.828 1.00 0.00 O ATOM 617 CG2 THR A 46 6.167 -4.598 19.634 1.00 0.00 C ATOM 0 H THR A 46 8.674 -5.521 19.188 1.00 0.00 H new ATOM 0 HA THR A 46 7.985 -4.254 21.685 1.00 0.00 H new ATOM 0 HB THR A 46 6.025 -5.743 21.453 1.00 0.00 H new ATOM 0 HG1 THR A 46 6.166 -7.097 19.433 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.195 -4.935 19.274 1.00 0.00 H new ATOM 0 HG22 THR A 46 6.056 -3.633 20.128 1.00 0.00 H new ATOM 0 HG23 THR A 46 6.851 -4.498 18.791 1.00 0.00 H new ATOM 625 N SER A 47 9.404 -7.149 21.765 1.00 0.00 N ATOM 626 CA SER A 47 9.987 -8.139 22.655 1.00 0.00 C ATOM 627 C SER A 47 8.885 -8.846 23.445 1.00 0.00 C ATOM 628 O SER A 47 8.479 -9.953 23.097 1.00 0.00 O ATOM 629 CB SER A 47 10.996 -7.496 23.609 1.00 0.00 C ATOM 630 OG SER A 47 11.555 -8.444 24.514 1.00 0.00 O ATOM 0 H SER A 47 9.637 -7.271 20.780 1.00 0.00 H new ATOM 0 HA SER A 47 10.518 -8.873 22.049 1.00 0.00 H new ATOM 0 HB2 SER A 47 11.795 -7.031 23.032 1.00 0.00 H new ATOM 0 HB3 SER A 47 10.507 -6.702 24.173 1.00 0.00 H new ATOM 0 HG SER A 47 12.195 -7.995 25.104 1.00 0.00 H new TER 636 SER A 47 HETATM 637 CA CA A 48 14.297 -6.317 11.913 1.00 0.00 CA