USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 453 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: B 14 ASN : amide:sc= -0.727 K(o=-2.1,f=-3.4) USER MOD Set 1.2: B 17 THR OG1 : rot -104:sc= -1.37 USER MOD Set 2.1: A 19 LYS NZ :NH3+ 150:sc= 0.0279 (180deg=0) USER MOD Set 2.2: A 21 GLN : amide:sc= -7.11! C(o=-7.1!,f=-4.4!) USER MOD Set 3.1: A 14 ASN : amide:sc= -1.35 K(o=-2.7,f=-3.4) USER MOD Set 3.2: A 17 THR OG1 : rot -97:sc= -1.31 USER MOD Set 4.1: A 10 CYS SG : rot -114:sc= -9.39! USER MOD Set 4.2: B 10 CYS SG : rot -90:sc= -9.3! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot -139:sc= -1.15! USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ 140:sc= 0.0258 (180deg=-0.857) USER MOD Single : B 1 LYS NZ :NH3+ -159:sc=-0.00629 (180deg=-0.182) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 12 TYR OH : rot 30:sc= -0.41 USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= -4.8! C(o=-4.8!,f=-2.8!) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 7.103 4.163 -13.602 1.00 0.00 N ATOM 26 CA LEU A 2 7.952 3.674 -12.528 1.00 0.00 C ATOM 27 C LEU A 2 9.261 3.062 -12.995 1.00 0.00 C ATOM 28 O LEU A 2 9.346 2.446 -14.058 1.00 0.00 O ATOM 29 CB LEU A 2 7.242 2.579 -11.791 1.00 0.00 C ATOM 30 CG LEU A 2 6.190 2.996 -10.794 1.00 0.00 C ATOM 31 CD1 LEU A 2 5.586 1.747 -10.224 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.782 3.839 -9.689 1.00 0.00 C ATOM 0 HA LEU A 2 8.167 4.551 -11.918 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.772 1.925 -12.526 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.989 1.984 -11.266 1.00 0.00 H new ATOM 0 HG LEU A 2 5.433 3.603 -11.290 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.819 2.013 -9.497 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.138 1.161 -11.026 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.362 1.159 -9.734 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.997 4.123 -8.988 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.547 3.267 -9.165 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.229 4.737 -10.116 1.00 0.00 H new ATOM 44 N PRO A 3 10.271 3.160 -12.125 1.00 0.00 N ATOM 45 CA PRO A 3 11.587 2.558 -12.327 1.00 0.00 C ATOM 46 C PRO A 3 11.493 1.061 -12.233 1.00 0.00 C ATOM 47 O PRO A 3 10.553 0.522 -11.647 1.00 0.00 O ATOM 48 CB PRO A 3 12.428 3.071 -11.175 1.00 0.00 C ATOM 49 CG PRO A 3 11.619 4.167 -10.592 1.00 0.00 C ATOM 50 CD PRO A 3 10.188 3.814 -10.828 1.00 0.00 C ATOM 0 HA PRO A 3 12.002 2.808 -13.303 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.621 2.287 -10.443 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.397 3.432 -11.520 1.00 0.00 H new ATOM 0 HG2 PRO A 3 11.821 4.273 -9.526 1.00 0.00 H new ATOM 0 HG3 PRO A 3 11.865 5.121 -11.059 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.795 3.151 -10.057 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.545 4.694 -10.851 1.00 0.00 H new ATOM 58 N PRO A 4 12.459 0.365 -12.801 1.00 0.00 N ATOM 59 CA PRO A 4 12.505 -1.076 -12.787 1.00 0.00 C ATOM 60 C PRO A 4 12.299 -1.672 -11.434 1.00 0.00 C ATOM 61 O PRO A 4 12.757 -1.153 -10.416 1.00 0.00 O ATOM 62 CB PRO A 4 13.859 -1.342 -13.324 1.00 0.00 C ATOM 63 CG PRO A 4 14.011 -0.264 -14.287 1.00 0.00 C ATOM 64 CD PRO A 4 13.607 0.902 -13.524 1.00 0.00 C ATOM 0 HA PRO A 4 11.700 -1.531 -13.364 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.622 -1.307 -12.546 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.928 -2.323 -13.794 1.00 0.00 H new ATOM 0 HG2 PRO A 4 15.038 -0.180 -14.642 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.381 -0.412 -15.164 1.00 0.00 H new ATOM 0 HD2 PRO A 4 14.392 1.251 -12.854 1.00 0.00 H new ATOM 0 HD3 PRO A 4 13.337 1.742 -14.164 1.00 0.00 H new ATOM 72 N GLY A 5 11.586 -2.772 -11.454 1.00 0.00 N ATOM 73 CA GLY A 5 11.271 -3.477 -10.250 1.00 0.00 C ATOM 74 C GLY A 5 10.209 -2.795 -9.379 1.00 0.00 C ATOM 75 O GLY A 5 9.666 -3.435 -8.481 1.00 0.00 O ATOM 0 H GLY A 5 11.213 -3.196 -12.303 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.924 -4.477 -10.509 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.182 -3.597 -9.664 1.00 0.00 H new ATOM 79 N TRP A 6 9.906 -1.505 -9.624 1.00 0.00 N ATOM 80 CA TRP A 6 8.914 -0.793 -8.821 1.00 0.00 C ATOM 81 C TRP A 6 7.503 -1.082 -9.290 1.00 0.00 C ATOM 82 O TRP A 6 7.229 -1.128 -10.491 1.00 0.00 O ATOM 83 CB TRP A 6 9.103 0.718 -8.910 1.00 0.00 C ATOM 84 CG TRP A 6 10.025 1.333 -7.932 1.00 0.00 C ATOM 85 CD1 TRP A 6 11.075 2.079 -8.256 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.971 1.320 -6.521 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.745 2.490 -7.152 1.00 0.00 N ATOM 88 CE2 TRP A 6 11.078 2.040 -6.055 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.121 0.766 -5.612 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.330 2.206 -4.707 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.368 0.934 -4.287 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.448 1.634 -3.843 1.00 0.00 C ATOM 0 H TRP A 6 10.332 -0.947 -10.364 1.00 0.00 H new ATOM 0 HA TRP A 6 9.058 -1.141 -7.798 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.461 0.957 -9.911 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.127 1.190 -8.799 1.00 0.00 H new ATOM 0 HD1 TRP A 6 11.358 2.326 -9.268 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.603 3.042 -7.145 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.262 0.200 -5.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.186 2.763 -4.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.690 0.501 -3.567 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.608 1.738 -2.780 1.00 0.00 H new ATOM 103 N GLU A 7 6.606 -1.211 -8.332 1.00 0.00 N ATOM 104 CA GLU A 7 5.200 -1.424 -8.619 1.00 0.00 C ATOM 105 C GLU A 7 4.369 -0.778 -7.526 1.00 0.00 C ATOM 106 O GLU A 7 4.544 -1.081 -6.343 1.00 0.00 O ATOM 107 CB GLU A 7 4.860 -2.917 -8.733 1.00 0.00 C ATOM 108 CG GLU A 7 5.585 -3.641 -9.860 1.00 0.00 C ATOM 109 CD GLU A 7 4.951 -3.399 -11.218 1.00 0.00 C ATOM 110 OE1 GLU A 7 3.767 -3.757 -11.396 1.00 0.00 O ATOM 111 OE2 GLU A 7 5.641 -2.856 -12.107 1.00 0.00 O ATOM 0 H GLU A 7 6.829 -1.171 -7.337 1.00 0.00 H new ATOM 0 HA GLU A 7 4.972 -0.968 -9.582 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.101 -3.406 -7.789 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.785 -3.023 -8.881 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.625 -3.314 -9.886 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.592 -4.711 -9.653 1.00 0.00 H new ATOM 118 N LYS A 8 3.476 0.122 -7.918 1.00 0.00 N ATOM 119 CA LYS A 8 2.640 0.810 -6.953 1.00 0.00 C ATOM 120 C LYS A 8 1.583 -0.156 -6.412 1.00 0.00 C ATOM 121 O LYS A 8 0.697 -0.597 -7.148 1.00 0.00 O ATOM 122 CB LYS A 8 1.946 2.039 -7.591 1.00 0.00 C ATOM 123 CG LYS A 8 1.376 3.011 -6.559 1.00 0.00 C ATOM 124 CD LYS A 8 0.570 4.120 -7.220 1.00 0.00 C ATOM 125 CE LYS A 8 -0.925 3.902 -7.049 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.725 4.862 -7.861 1.00 0.00 N ATOM 0 H LYS A 8 3.316 0.388 -8.889 1.00 0.00 H new ATOM 0 HA LYS A 8 3.273 1.161 -6.138 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.662 2.567 -8.221 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.141 1.697 -8.242 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.742 2.468 -5.858 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.190 3.447 -5.980 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.850 5.081 -6.789 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.813 4.164 -8.282 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.178 2.882 -7.339 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.189 4.009 -5.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.738 4.679 -7.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.503 5.835 -7.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.493 4.743 -8.868 1.00 0.00 H new ATOM 140 N ARG A 9 1.689 -0.483 -5.130 1.00 0.00 N ATOM 141 CA ARG A 9 0.751 -1.403 -4.482 1.00 0.00 C ATOM 142 C ARG A 9 -0.034 -0.692 -3.383 1.00 0.00 C ATOM 143 O ARG A 9 0.419 0.324 -2.858 1.00 0.00 O ATOM 144 CB ARG A 9 1.507 -2.598 -3.894 1.00 0.00 C ATOM 145 CG ARG A 9 0.768 -3.918 -4.041 1.00 0.00 C ATOM 146 CD ARG A 9 0.847 -4.448 -5.464 1.00 0.00 C ATOM 147 NE ARG A 9 2.189 -4.605 -5.920 1.00 0.00 N ATOM 148 CZ ARG A 9 2.897 -5.701 -5.752 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.500 -6.682 -4.946 1.00 0.00 N ATOM 150 NH2 ARG A 9 4.009 -5.783 -6.405 1.00 0.00 N ATOM 0 H ARG A 9 2.418 -0.125 -4.512 1.00 0.00 H new ATOM 0 HA ARG A 9 0.047 -1.759 -5.234 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.478 -2.679 -4.382 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.696 -2.413 -2.837 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.192 -4.651 -3.355 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.276 -3.784 -3.759 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.335 -5.409 -5.518 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.319 -3.767 -6.131 1.00 0.00 H new ATOM 0 HE ARG A 9 2.626 -3.821 -6.405 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.621 -6.598 -4.435 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.074 -7.518 -4.839 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.300 -5.019 -7.015 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.596 -6.612 -6.310 1.00 0.00 H new ATOM 164 N CYS A 10 -1.214 -1.222 -3.037 1.00 0.00 N ATOM 165 CA CYS A 10 -2.037 -0.602 -1.994 1.00 0.00 C ATOM 166 C CYS A 10 -2.731 -1.619 -1.096 1.00 0.00 C ATOM 167 O CYS A 10 -3.409 -2.532 -1.571 1.00 0.00 O ATOM 168 CB CYS A 10 -3.094 0.329 -2.608 1.00 0.00 C ATOM 169 SG CYS A 10 -2.453 1.479 -3.868 1.00 0.00 S ATOM 0 H CYS A 10 -1.613 -2.062 -3.455 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.347 -0.028 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.879 -0.280 -3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.557 0.908 -1.809 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.549 2.699 -3.431 1.00 0.00 H new ATOM 174 N PHE A 11 -2.584 -1.413 0.215 1.00 0.00 N ATOM 175 CA PHE A 11 -3.222 -2.261 1.213 1.00 0.00 C ATOM 176 C PHE A 11 -3.935 -1.393 2.248 1.00 0.00 C ATOM 177 O PHE A 11 -3.367 -0.424 2.754 1.00 0.00 O ATOM 178 CB PHE A 11 -2.208 -3.173 1.932 1.00 0.00 C ATOM 179 CG PHE A 11 -1.296 -2.447 2.881 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.719 -2.149 4.168 1.00 0.00 C ATOM 181 CD2 PHE A 11 -0.022 -2.073 2.496 1.00 0.00 C ATOM 182 CE1 PHE A 11 -0.884 -1.490 5.050 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.817 -1.412 3.373 1.00 0.00 C ATOM 184 CZ PHE A 11 0.385 -1.121 4.652 1.00 0.00 C ATOM 0 H PHE A 11 -2.022 -0.658 0.608 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.937 -2.897 0.691 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.752 -3.940 2.483 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.603 -3.686 1.184 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.711 -2.435 4.484 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.322 -2.300 1.498 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.224 -1.264 6.050 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.809 -1.123 3.059 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.039 -0.606 5.340 1.00 0.00 H new ATOM 194 N TYR A 12 -5.153 -1.767 2.592 1.00 0.00 N ATOM 195 CA TYR A 12 -5.906 -1.056 3.607 1.00 0.00 C ATOM 196 C TYR A 12 -5.370 -1.479 4.955 1.00 0.00 C ATOM 197 O TYR A 12 -5.021 -2.645 5.131 1.00 0.00 O ATOM 198 CB TYR A 12 -7.399 -1.383 3.525 1.00 0.00 C ATOM 199 CG TYR A 12 -8.137 -0.388 2.660 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.234 -0.557 1.289 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.741 0.719 3.211 1.00 0.00 C ATOM 202 CE1 TYR A 12 -8.902 0.340 0.507 1.00 0.00 C ATOM 203 CE2 TYR A 12 -9.412 1.624 2.450 1.00 0.00 C ATOM 204 CZ TYR A 12 -9.493 1.437 1.084 1.00 0.00 C ATOM 205 OH TYR A 12 -10.146 2.345 0.291 1.00 0.00 O ATOM 0 H TYR A 12 -5.643 -2.562 2.182 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.795 0.018 3.456 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.531 -2.387 3.121 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.828 -1.384 4.527 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.771 -1.417 0.829 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.680 0.873 4.278 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.966 0.188 -0.560 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.878 2.483 2.910 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.945 3.253 0.600 1.00 0.00 H new ATOM 215 N PHE A 13 -5.309 -0.567 5.906 1.00 0.00 N ATOM 216 CA PHE A 13 -4.831 -0.931 7.232 1.00 0.00 C ATOM 217 C PHE A 13 -5.871 -0.583 8.256 1.00 0.00 C ATOM 218 O PHE A 13 -6.216 0.585 8.442 1.00 0.00 O ATOM 219 CB PHE A 13 -3.513 -0.263 7.585 1.00 0.00 C ATOM 220 CG PHE A 13 -2.826 -0.944 8.733 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.134 -2.114 8.519 1.00 0.00 C ATOM 222 CD2 PHE A 13 -2.866 -0.419 10.017 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.482 -2.749 9.547 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.222 -1.045 11.058 1.00 0.00 C ATOM 225 CZ PHE A 13 -1.520 -2.214 10.825 1.00 0.00 C ATOM 0 H PHE A 13 -5.577 0.411 5.794 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.651 -2.006 7.227 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.858 -0.272 6.714 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.693 0.782 7.838 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.103 -2.539 7.527 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.411 0.495 10.201 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.940 -3.664 9.360 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.264 -0.626 12.053 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.004 -2.708 11.635 1.00 0.00 H new ATOM 235 N ASN A 14 -6.365 -1.606 8.921 1.00 0.00 N ATOM 236 CA ASN A 14 -7.369 -1.414 9.930 1.00 0.00 C ATOM 237 C ASN A 14 -6.672 -1.224 11.251 1.00 0.00 C ATOM 238 O ASN A 14 -6.645 -2.135 12.060 1.00 0.00 O ATOM 239 CB ASN A 14 -8.335 -2.603 9.999 1.00 0.00 C ATOM 240 CG ASN A 14 -9.565 -2.336 10.846 1.00 0.00 C ATOM 241 OD1 ASN A 14 -9.990 -3.183 11.629 1.00 0.00 O ATOM 242 ND2 ASN A 14 -10.143 -1.163 10.689 1.00 0.00 N ATOM 0 H ASN A 14 -6.084 -2.576 8.777 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.966 -0.536 9.683 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.649 -2.864 8.989 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.807 -3.467 10.402 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.976 -0.929 11.228 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.757 -0.489 10.028 1.00 0.00 H new ATOM 249 N ARG A 15 -6.063 -0.056 11.436 1.00 0.00 N ATOM 250 CA ARG A 15 -5.304 0.230 12.650 1.00 0.00 C ATOM 251 C ARG A 15 -6.035 -0.203 13.928 1.00 0.00 C ATOM 252 O ARG A 15 -5.381 -0.416 14.952 1.00 0.00 O ATOM 253 CB ARG A 15 -4.857 1.699 12.705 1.00 0.00 C ATOM 254 CG ARG A 15 -4.958 2.342 14.078 1.00 0.00 C ATOM 255 CD ARG A 15 -4.110 3.608 14.166 1.00 0.00 C ATOM 256 NE ARG A 15 -2.673 3.327 14.076 1.00 0.00 N ATOM 257 CZ ARG A 15 -1.970 3.342 12.936 1.00 0.00 C ATOM 258 NH1 ARG A 15 -2.558 3.626 11.776 1.00 0.00 N ATOM 259 NH2 ARG A 15 -0.669 3.074 12.961 1.00 0.00 N ATOM 0 H ARG A 15 -6.080 0.708 10.761 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.403 -0.381 12.603 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.824 1.763 12.364 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.461 2.275 12.004 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.999 2.584 14.292 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.633 1.632 14.838 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.395 4.289 13.364 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.319 4.117 15.107 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.176 3.105 14.939 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.556 3.836 11.748 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.011 3.634 10.915 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.210 2.858 13.846 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.129 3.084 12.095 1.00 0.00 H new ATOM 273 N ILE A 16 -7.362 -0.417 13.877 1.00 0.00 N ATOM 274 CA ILE A 16 -8.062 -0.895 15.007 1.00 0.00 C ATOM 275 C ILE A 16 -7.562 -2.276 15.331 1.00 0.00 C ATOM 276 O ILE A 16 -7.210 -2.605 16.465 1.00 0.00 O ATOM 277 CB ILE A 16 -9.523 -0.993 14.706 1.00 0.00 C ATOM 278 CG1 ILE A 16 -10.147 0.392 14.601 1.00 0.00 C ATOM 279 CG2 ILE A 16 -10.129 -1.811 15.796 1.00 0.00 C ATOM 280 CD1 ILE A 16 -9.292 1.564 15.055 1.00 0.00 C ATOM 0 H ILE A 16 -7.940 -0.257 13.052 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.904 -0.211 15.840 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.703 -1.469 13.742 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.429 0.560 13.562 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -11.067 0.396 15.186 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.200 -1.913 15.622 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.668 -2.799 15.809 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.962 -1.320 16.755 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.850 2.492 14.930 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -9.030 1.438 16.105 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.382 1.604 14.456 1.00 0.00 H new ATOM 292 N THR A 17 -7.545 -3.066 14.277 1.00 0.00 N ATOM 293 CA THR A 17 -7.110 -4.425 14.318 1.00 0.00 C ATOM 294 C THR A 17 -5.773 -4.560 13.633 1.00 0.00 C ATOM 295 O THR A 17 -5.382 -5.649 13.205 1.00 0.00 O ATOM 296 CB THR A 17 -8.191 -5.260 13.675 1.00 0.00 C ATOM 297 OG1 THR A 17 -8.145 -5.162 12.264 1.00 0.00 O ATOM 298 CG2 THR A 17 -9.531 -4.791 14.170 1.00 0.00 C ATOM 0 H THR A 17 -7.843 -2.762 13.350 1.00 0.00 H new ATOM 0 HA THR A 17 -6.959 -4.773 15.340 1.00 0.00 H new ATOM 0 HB THR A 17 -8.032 -6.304 13.945 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.800 -4.500 11.961 1.00 0.00 H new ATOM 0 HG21 THR A 17 -10.318 -5.389 13.711 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.577 -4.901 15.253 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.670 -3.743 13.905 1.00 0.00 H new ATOM 306 N GLY A 18 -5.125 -3.393 13.476 1.00 0.00 N ATOM 307 CA GLY A 18 -3.871 -3.275 12.744 1.00 0.00 C ATOM 308 C GLY A 18 -3.833 -4.216 11.552 1.00 0.00 C ATOM 309 O GLY A 18 -2.773 -4.664 11.115 1.00 0.00 O ATOM 0 H GLY A 18 -5.464 -2.509 13.857 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.743 -2.248 12.403 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.037 -3.496 13.410 1.00 0.00 H new ATOM 313 N LYS A 19 -5.029 -4.530 11.061 1.00 0.00 N ATOM 314 CA LYS A 19 -5.229 -5.427 9.943 1.00 0.00 C ATOM 315 C LYS A 19 -4.792 -4.836 8.625 1.00 0.00 C ATOM 316 O LYS A 19 -4.698 -3.624 8.471 1.00 0.00 O ATOM 317 CB LYS A 19 -6.690 -5.764 9.825 1.00 0.00 C ATOM 318 CG LYS A 19 -7.048 -7.071 10.458 1.00 0.00 C ATOM 319 CD LYS A 19 -8.483 -7.475 10.154 1.00 0.00 C ATOM 320 CE LYS A 19 -8.591 -8.958 9.833 1.00 0.00 C ATOM 321 NZ LYS A 19 -9.219 -9.197 8.503 1.00 0.00 N ATOM 0 H LYS A 19 -5.899 -4.157 11.442 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.620 -6.309 10.144 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.277 -4.971 10.288 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.966 -5.791 8.771 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.369 -7.845 10.100 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.911 -7.001 11.537 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.117 -7.240 11.009 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.855 -6.892 9.312 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.597 -9.406 9.851 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.178 -9.454 10.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.844 -10.077 8.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.250 -9.280 8.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.003 -8.401 7.869 1.00 0.00 H new ATOM 335 N ARG A 20 -4.571 -5.719 7.667 1.00 0.00 N ATOM 336 CA ARG A 20 -4.197 -5.310 6.333 1.00 0.00 C ATOM 337 C ARG A 20 -4.833 -6.164 5.265 1.00 0.00 C ATOM 338 O ARG A 20 -4.895 -7.392 5.365 1.00 0.00 O ATOM 339 CB ARG A 20 -2.699 -5.315 6.146 1.00 0.00 C ATOM 340 CG ARG A 20 -2.084 -6.700 5.982 1.00 0.00 C ATOM 341 CD ARG A 20 -1.952 -7.420 7.317 1.00 0.00 C ATOM 342 NE ARG A 20 -2.856 -8.567 7.413 1.00 0.00 N ATOM 343 CZ ARG A 20 -2.685 -9.715 6.750 1.00 0.00 C ATOM 344 NH1 ARG A 20 -1.632 -9.889 5.954 1.00 0.00 N ATOM 345 NH2 ARG A 20 -3.570 -10.697 6.889 1.00 0.00 N ATOM 0 H ARG A 20 -4.646 -6.728 7.794 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.569 -4.291 6.224 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.454 -4.717 5.268 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.237 -4.826 7.004 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.701 -7.294 5.308 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.101 -6.609 5.519 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.924 -7.757 7.447 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.164 -6.723 8.128 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.668 -8.485 8.025 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.946 -9.142 5.845 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.511 -10.769 5.453 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.377 -10.573 7.500 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.442 -11.574 6.384 1.00 0.00 H new ATOM 359 N GLN A 21 -5.293 -5.484 4.237 1.00 0.00 N ATOM 360 CA GLN A 21 -5.919 -6.122 3.106 1.00 0.00 C ATOM 361 C GLN A 21 -5.796 -5.219 1.901 1.00 0.00 C ATOM 362 O GLN A 21 -5.889 -4.009 2.041 1.00 0.00 O ATOM 363 CB GLN A 21 -7.382 -6.372 3.374 1.00 0.00 C ATOM 364 CG GLN A 21 -7.855 -5.830 4.689 1.00 0.00 C ATOM 365 CD GLN A 21 -9.222 -6.328 5.078 1.00 0.00 C ATOM 366 OE1 GLN A 21 -9.385 -6.997 6.098 1.00 0.00 O ATOM 367 NE2 GLN A 21 -10.214 -6.010 4.271 1.00 0.00 N ATOM 0 H GLN A 21 -5.242 -4.468 4.165 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.423 -7.076 2.926 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.971 -5.924 2.574 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.569 -7.445 3.345 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.141 -6.104 5.466 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -7.872 -4.741 4.641 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.033 -5.453 3.436 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.162 -6.321 4.482 1.00 0.00 H new ATOM 376 N PHE A 22 -5.646 -5.776 0.714 1.00 0.00 N ATOM 377 CA PHE A 22 -5.574 -4.941 -0.490 1.00 0.00 C ATOM 378 C PHE A 22 -6.996 -4.535 -0.912 1.00 0.00 C ATOM 379 O PHE A 22 -7.348 -4.566 -2.093 1.00 0.00 O ATOM 380 CB PHE A 22 -4.906 -5.706 -1.628 1.00 0.00 C ATOM 381 CG PHE A 22 -3.403 -5.762 -1.547 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.749 -5.711 -0.325 1.00 0.00 C ATOM 383 CD2 PHE A 22 -2.642 -5.871 -2.698 1.00 0.00 C ATOM 384 CE1 PHE A 22 -1.379 -5.767 -0.259 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.272 -5.927 -2.633 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.643 -5.875 -1.413 1.00 0.00 C ATOM 0 H PHE A 22 -5.572 -6.780 0.549 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.983 -4.052 -0.270 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.294 -6.724 -1.641 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.189 -5.245 -2.574 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.324 -5.626 0.585 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.132 -5.913 -3.659 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.881 -5.726 0.699 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.690 -6.012 -3.539 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.435 -5.919 -1.361 1.00 0.00 H new ATOM 396 N GLU A 23 -7.821 -4.229 0.088 1.00 0.00 N ATOM 397 CA GLU A 23 -9.221 -3.902 -0.099 1.00 0.00 C ATOM 398 C GLU A 23 -9.743 -2.925 0.906 1.00 0.00 C ATOM 399 O GLU A 23 -9.269 -2.877 2.032 1.00 0.00 O ATOM 400 CB GLU A 23 -10.017 -5.179 0.125 1.00 0.00 C ATOM 401 CG GLU A 23 -11.156 -5.029 1.134 1.00 0.00 C ATOM 402 CD GLU A 23 -11.854 -6.340 1.448 1.00 0.00 C ATOM 403 OE1 GLU A 23 -11.156 -7.327 1.766 1.00 0.00 O ATOM 404 OE2 GLU A 23 -13.101 -6.378 1.379 1.00 0.00 O ATOM 0 H GLU A 23 -7.524 -4.203 1.064 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.319 -3.470 -1.095 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.430 -5.510 -0.828 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.341 -5.962 0.469 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.761 -4.605 2.057 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.887 -4.320 0.745 1.00 0.00 H new ATOM 411 N ARG A 24 -10.840 -2.289 0.511 1.00 0.00 N ATOM 412 CA ARG A 24 -11.606 -1.449 1.385 1.00 0.00 C ATOM 413 C ARG A 24 -12.694 -2.387 1.912 1.00 0.00 C ATOM 414 O ARG A 24 -13.639 -2.754 1.210 1.00 0.00 O ATOM 415 CB ARG A 24 -12.137 -0.239 0.647 1.00 0.00 C ATOM 416 CG ARG A 24 -13.011 0.627 1.499 1.00 0.00 C ATOM 417 CD ARG A 24 -13.348 1.919 0.791 1.00 0.00 C ATOM 418 NE ARG A 24 -12.369 2.972 1.053 1.00 0.00 N ATOM 419 CZ ARG A 24 -12.470 3.938 1.973 1.00 0.00 C ATOM 420 NH1 ARG A 24 -13.484 3.971 2.817 1.00 0.00 N ATOM 421 NH2 ARG A 24 -11.519 4.863 2.061 1.00 0.00 N ATOM 0 H ARG A 24 -11.215 -2.351 -0.436 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.032 -1.015 2.204 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.299 0.352 0.278 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.702 -0.570 -0.224 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.929 0.093 1.745 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.506 0.845 2.440 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.403 1.738 -0.282 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.334 2.257 1.109 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.526 2.970 0.478 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.207 3.252 2.774 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.545 4.715 3.512 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.719 4.833 1.429 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.590 5.602 2.760 1.00 0.00 H new ATOM 435 N PRO A 25 -12.482 -2.842 3.149 1.00 0.00 N ATOM 436 CA PRO A 25 -13.321 -3.824 3.847 1.00 0.00 C ATOM 437 C PRO A 25 -14.719 -3.372 4.116 1.00 0.00 C ATOM 438 O PRO A 25 -15.011 -2.181 4.197 1.00 0.00 O ATOM 439 CB PRO A 25 -12.604 -4.096 5.145 1.00 0.00 C ATOM 440 CG PRO A 25 -11.299 -3.397 5.058 1.00 0.00 C ATOM 441 CD PRO A 25 -11.351 -2.423 3.943 1.00 0.00 C ATOM 0 HA PRO A 25 -13.445 -4.705 3.217 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -13.184 -3.731 5.993 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.462 -5.167 5.293 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.082 -2.886 5.996 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.496 -4.116 4.894 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.480 -1.405 4.311 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.430 -2.437 3.360 1.00 0.00 H new ATOM 449 N SER A 26 -15.586 -4.357 4.249 1.00 0.00 N ATOM 450 CA SER A 26 -16.964 -4.106 4.509 1.00 0.00 C ATOM 451 C SER A 26 -17.156 -3.332 5.774 1.00 0.00 C ATOM 452 O SER A 26 -16.341 -3.339 6.695 1.00 0.00 O ATOM 453 CB SER A 26 -17.783 -5.375 4.555 1.00 0.00 C ATOM 454 OG SER A 26 -17.527 -6.120 5.736 1.00 0.00 O ATOM 0 H SER A 26 -15.343 -5.345 4.178 1.00 0.00 H new ATOM 0 HA SER A 26 -17.322 -3.505 3.673 1.00 0.00 H new ATOM 0 HB2 SER A 26 -18.843 -5.127 4.504 1.00 0.00 H new ATOM 0 HB3 SER A 26 -17.556 -5.987 3.682 1.00 0.00 H new ATOM 0 HG SER A 26 -18.074 -6.933 5.735 1.00 0.00 H new ATOM 460 N ASP A 27 -18.249 -2.647 5.746 1.00 0.00 N ATOM 461 CA ASP A 27 -18.675 -1.778 6.796 1.00 0.00 C ATOM 462 C ASP A 27 -19.627 -2.468 7.777 1.00 0.00 C ATOM 463 O ASP A 27 -19.561 -2.150 8.983 1.00 0.00 O ATOM 464 CB ASP A 27 -19.297 -0.572 6.134 1.00 0.00 C ATOM 465 CG ASP A 27 -20.763 -0.357 6.475 1.00 0.00 C ATOM 466 OD1 ASP A 27 -21.045 0.343 7.470 1.00 0.00 O ATOM 467 OD2 ASP A 27 -21.626 -0.892 5.747 1.00 0.00 O ATOM 468 OXT ASP A 27 -20.430 -3.318 7.332 1.00 0.00 O ATOM 0 H ASP A 27 -18.898 -2.677 4.960 1.00 0.00 H new ATOM 0 HA ASP A 27 -17.827 -1.478 7.411 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -18.735 0.316 6.422 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -19.199 -0.674 5.053 1.00 0.00 H new ATOM 474 N LYS B 1 -18.380 1.944 1.969 1.00 0.00 N ATOM 475 CA LYS B 1 -16.944 2.195 2.284 1.00 0.00 C ATOM 476 C LYS B 1 -16.524 1.501 3.579 1.00 0.00 C ATOM 477 O LYS B 1 -17.372 1.133 4.395 1.00 0.00 O ATOM 478 CB LYS B 1 -16.713 3.698 2.393 1.00 0.00 C ATOM 479 CG LYS B 1 -17.498 4.368 3.508 1.00 0.00 C ATOM 480 CD LYS B 1 -18.165 5.643 3.020 1.00 0.00 C ATOM 481 CE LYS B 1 -19.640 5.678 3.368 1.00 0.00 C ATOM 482 NZ LYS B 1 -20.411 4.610 2.669 1.00 0.00 N ATOM 0 H1 LYS B 1 -18.812 2.816 1.602 1.00 0.00 H new ATOM 0 H2 LYS B 1 -18.452 1.193 1.253 1.00 0.00 H new ATOM 0 H3 LYS B 1 -18.878 1.648 2.833 1.00 0.00 H new ATOM 0 HA LYS B 1 -16.335 1.782 1.480 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -15.650 3.881 2.551 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -16.979 4.165 1.445 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -18.254 3.681 3.888 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -16.831 4.598 4.339 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -17.667 6.506 3.463 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -18.045 5.725 1.940 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -19.760 5.564 4.445 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -20.051 6.652 3.103 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -21.417 4.871 2.640 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -20.053 4.502 1.699 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -20.301 3.711 3.181 1.00 0.00 H new ATOM 498 N LEU B 2 -15.215 1.288 3.751 1.00 0.00 N ATOM 499 CA LEU B 2 -14.714 0.600 4.924 1.00 0.00 C ATOM 500 C LEU B 2 -14.879 1.360 6.264 1.00 0.00 C ATOM 501 O LEU B 2 -15.078 2.574 6.334 1.00 0.00 O ATOM 502 CB LEU B 2 -13.290 0.058 4.704 1.00 0.00 C ATOM 503 CG LEU B 2 -12.142 0.910 5.174 1.00 0.00 C ATOM 504 CD1 LEU B 2 -10.890 0.537 4.455 1.00 0.00 C ATOM 505 CD2 LEU B 2 -12.411 2.323 4.914 1.00 0.00 C ATOM 0 H LEU B 2 -14.495 1.584 3.092 1.00 0.00 H new ATOM 0 HA LEU B 2 -15.375 -0.258 5.046 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -13.217 -0.909 5.202 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -13.160 -0.123 3.637 1.00 0.00 H new ATOM 0 HG LEU B 2 -12.024 0.744 6.245 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -10.069 1.162 4.806 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -10.657 -0.510 4.649 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -11.027 0.686 3.384 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -11.570 2.923 5.261 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -12.549 2.476 3.844 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -13.315 2.625 5.444 1.00 0.00 H new ATOM 517 N PRO B 3 -14.812 0.546 7.323 1.00 0.00 N ATOM 518 CA PRO B 3 -14.948 0.887 8.763 1.00 0.00 C ATOM 519 C PRO B 3 -13.823 1.699 9.363 1.00 0.00 C ATOM 520 O PRO B 3 -12.767 1.883 8.771 1.00 0.00 O ATOM 521 CB PRO B 3 -14.917 -0.472 9.454 1.00 0.00 C ATOM 522 CG PRO B 3 -15.136 -1.457 8.379 1.00 0.00 C ATOM 523 CD PRO B 3 -14.589 -0.855 7.144 1.00 0.00 C ATOM 0 HA PRO B 3 -15.843 1.497 8.887 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -13.962 -0.639 9.952 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.692 -0.543 10.217 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.636 -2.398 8.607 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -16.197 -1.679 8.266 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -13.529 -1.080 7.024 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -15.097 -1.231 6.256 1.00 0.00 H new ATOM 531 N PRO B 4 -14.058 2.152 10.601 1.00 0.00 N ATOM 532 CA PRO B 4 -13.109 2.908 11.408 1.00 0.00 C ATOM 533 C PRO B 4 -11.800 2.208 11.574 1.00 0.00 C ATOM 534 O PRO B 4 -11.697 0.989 11.422 1.00 0.00 O ATOM 535 CB PRO B 4 -13.832 3.019 12.708 1.00 0.00 C ATOM 536 CG PRO B 4 -15.216 3.059 12.283 1.00 0.00 C ATOM 537 CD PRO B 4 -15.290 1.949 11.360 1.00 0.00 C ATOM 0 HA PRO B 4 -12.837 3.863 10.959 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -13.630 2.169 13.360 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.548 3.917 13.257 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -15.902 2.937 13.121 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.466 4.005 11.802 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.309 0.986 11.870 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.178 1.993 10.729 1.00 0.00 H new ATOM 545 N GLY B 5 -10.794 3.000 11.862 1.00 0.00 N ATOM 546 CA GLY B 5 -9.471 2.474 12.017 1.00 0.00 C ATOM 547 C GLY B 5 -8.816 2.109 10.689 1.00 0.00 C ATOM 548 O GLY B 5 -7.589 2.110 10.579 1.00 0.00 O ATOM 0 H GLY B 5 -10.873 4.009 11.992 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -8.852 3.209 12.532 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.510 1.589 12.652 1.00 0.00 H new ATOM 552 N TRP B 6 -9.640 1.795 9.679 1.00 0.00 N ATOM 553 CA TRP B 6 -9.160 1.425 8.365 1.00 0.00 C ATOM 554 C TRP B 6 -8.700 2.642 7.601 1.00 0.00 C ATOM 555 O TRP B 6 -9.403 3.654 7.552 1.00 0.00 O ATOM 556 CB TRP B 6 -10.282 0.801 7.548 1.00 0.00 C ATOM 557 CG TRP B 6 -10.433 -0.660 7.621 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.554 -1.279 7.973 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.509 -1.664 7.293 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.379 -2.629 7.999 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.115 -2.899 7.571 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.225 -1.649 6.824 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -9.445 -4.107 7.379 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.573 -2.831 6.627 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.163 -4.033 6.903 1.00 0.00 C ATOM 0 H TRP B 6 -10.657 1.794 9.763 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.338 0.724 8.510 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.222 1.254 7.863 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -10.131 1.073 6.503 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.482 -0.778 8.208 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.073 -3.318 8.289 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.732 -0.712 6.612 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -9.915 -5.055 7.595 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.564 -2.817 6.243 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -7.606 -4.944 6.742 1.00 0.00 H new ATOM 576 N GLU B 7 -7.559 2.527 6.962 1.00 0.00 N ATOM 577 CA GLU B 7 -7.056 3.611 6.149 1.00 0.00 C ATOM 578 C GLU B 7 -6.318 3.063 4.954 1.00 0.00 C ATOM 579 O GLU B 7 -5.216 2.529 5.079 1.00 0.00 O ATOM 580 CB GLU B 7 -6.140 4.550 6.925 1.00 0.00 C ATOM 581 CG GLU B 7 -6.748 5.125 8.198 1.00 0.00 C ATOM 582 CD GLU B 7 -7.492 6.425 7.955 1.00 0.00 C ATOM 583 OE1 GLU B 7 -8.582 6.384 7.347 1.00 0.00 O ATOM 584 OE2 GLU B 7 -6.982 7.487 8.371 1.00 0.00 O ATOM 0 H GLU B 7 -6.964 1.699 6.988 1.00 0.00 H new ATOM 0 HA GLU B 7 -7.920 4.190 5.824 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -5.228 4.013 7.185 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -5.850 5.374 6.273 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -7.432 4.395 8.631 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -5.958 5.294 8.929 1.00 0.00 H new ATOM 591 N LYS B 8 -6.943 3.199 3.797 1.00 0.00 N ATOM 592 CA LYS B 8 -6.354 2.719 2.552 1.00 0.00 C ATOM 593 C LYS B 8 -4.894 3.205 2.451 1.00 0.00 C ATOM 594 O LYS B 8 -4.625 4.391 2.657 1.00 0.00 O ATOM 595 CB LYS B 8 -7.133 3.269 1.326 1.00 0.00 C ATOM 596 CG LYS B 8 -6.761 2.575 0.017 1.00 0.00 C ATOM 597 CD LYS B 8 -7.401 3.253 -1.185 1.00 0.00 C ATOM 598 CE LYS B 8 -7.987 2.236 -2.153 1.00 0.00 C ATOM 599 NZ LYS B 8 -7.940 2.714 -3.563 1.00 0.00 N ATOM 0 H LYS B 8 -7.858 3.637 3.690 1.00 0.00 H new ATOM 0 HA LYS B 8 -6.399 1.630 2.553 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -8.203 3.152 1.501 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -6.941 4.338 1.231 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -5.677 2.576 -0.100 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -7.076 1.532 0.056 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -8.186 3.929 -0.847 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -6.657 3.860 -1.700 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -7.437 1.298 -2.070 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -9.020 2.026 -1.876 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -8.349 1.991 -4.189 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -8.486 3.595 -3.649 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -6.952 2.890 -3.837 1.00 0.00 H new ATOM 613 N ARG B 9 -3.959 2.308 2.130 1.00 0.00 N ATOM 614 CA ARG B 9 -2.542 2.688 2.004 1.00 0.00 C ATOM 615 C ARG B 9 -1.981 2.267 0.647 1.00 0.00 C ATOM 616 O ARG B 9 -2.462 1.308 0.052 1.00 0.00 O ATOM 617 CB ARG B 9 -1.701 2.051 3.120 1.00 0.00 C ATOM 618 CG ARG B 9 -2.248 2.276 4.523 1.00 0.00 C ATOM 619 CD ARG B 9 -2.272 3.753 4.894 1.00 0.00 C ATOM 620 NE ARG B 9 -1.056 4.426 4.573 1.00 0.00 N ATOM 621 CZ ARG B 9 -0.036 4.534 5.399 1.00 0.00 C ATOM 622 NH1 ARG B 9 0.046 3.817 6.518 1.00 0.00 N ATOM 623 NH2 ARG B 9 0.896 5.368 5.071 1.00 0.00 N ATOM 0 H ARG B 9 -4.150 1.322 1.953 1.00 0.00 H new ATOM 0 HA ARG B 9 -2.488 3.773 2.091 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.630 0.979 2.938 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.688 2.451 3.069 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -3.257 1.869 4.589 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -1.637 1.731 5.242 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -3.098 4.239 4.375 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -2.464 3.851 5.962 1.00 0.00 H new ATOM 0 HE ARG B 9 -0.971 4.849 3.649 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -0.696 3.159 6.758 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.851 3.926 7.135 1.00 0.00 H new ATOM 0 HH21 ARG B 9 0.819 5.905 4.207 1.00 0.00 H new ATOM 0 HH22 ARG B 9 1.708 5.489 5.676 1.00 0.00 H new ATOM 637 N CYS B 10 -0.954 2.981 0.165 1.00 0.00 N ATOM 638 CA CYS B 10 -0.332 2.651 -1.125 1.00 0.00 C ATOM 639 C CYS B 10 1.190 2.758 -1.068 1.00 0.00 C ATOM 640 O CYS B 10 1.751 3.848 -1.199 1.00 0.00 O ATOM 641 CB CYS B 10 -0.869 3.539 -2.254 1.00 0.00 C ATOM 642 SG CYS B 10 -2.682 3.506 -2.437 1.00 0.00 S ATOM 0 H CYS B 10 -0.540 3.782 0.642 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.597 1.615 -1.337 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -0.552 4.566 -2.074 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.415 3.226 -3.194 1.00 0.00 H new ATOM 0 HG CYS B 10 -3.017 2.567 -3.272 1.00 0.00 H new ATOM 647 N PHE B 11 1.855 1.612 -0.899 1.00 0.00 N ATOM 648 CA PHE B 11 3.313 1.576 -0.857 1.00 0.00 C ATOM 649 C PHE B 11 3.871 1.052 -2.181 1.00 0.00 C ATOM 650 O PHE B 11 3.406 0.036 -2.703 1.00 0.00 O ATOM 651 CB PHE B 11 3.831 0.692 0.298 1.00 0.00 C ATOM 652 CG PHE B 11 3.657 -0.782 0.065 1.00 0.00 C ATOM 653 CD1 PHE B 11 4.610 -1.495 -0.660 1.00 0.00 C ATOM 654 CD2 PHE B 11 2.556 -1.462 0.576 1.00 0.00 C ATOM 655 CE1 PHE B 11 4.465 -2.861 -0.871 1.00 0.00 C ATOM 656 CE2 PHE B 11 2.404 -2.828 0.366 1.00 0.00 C ATOM 657 CZ PHE B 11 3.361 -3.527 -0.358 1.00 0.00 C ATOM 0 H PHE B 11 1.406 0.702 -0.790 1.00 0.00 H new ATOM 0 HA PHE B 11 3.656 2.597 -0.689 1.00 0.00 H new ATOM 0 HB2 PHE B 11 4.889 0.902 0.456 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.311 0.968 1.215 1.00 0.00 H new ATOM 0 HD1 PHE B 11 5.470 -0.981 -1.062 1.00 0.00 H new ATOM 0 HD2 PHE B 11 1.811 -0.923 1.142 1.00 0.00 H new ATOM 0 HE1 PHE B 11 5.211 -3.403 -1.433 1.00 0.00 H new ATOM 0 HE2 PHE B 11 1.543 -3.344 0.765 1.00 0.00 H new ATOM 0 HZ PHE B 11 3.246 -4.588 -0.522 1.00 0.00 H new ATOM 667 N TYR B 12 4.898 1.717 -2.690 1.00 0.00 N ATOM 668 CA TYR B 12 5.562 1.289 -3.907 1.00 0.00 C ATOM 669 C TYR B 12 6.517 0.175 -3.530 1.00 0.00 C ATOM 670 O TYR B 12 7.156 0.255 -2.482 1.00 0.00 O ATOM 671 CB TYR B 12 6.347 2.442 -4.554 1.00 0.00 C ATOM 672 CG TYR B 12 5.509 3.195 -5.562 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.441 2.786 -6.891 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.749 4.307 -5.185 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.662 3.451 -7.790 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.971 4.986 -6.084 1.00 0.00 C ATOM 677 CZ TYR B 12 3.922 4.558 -7.399 1.00 0.00 C ATOM 678 OH TYR B 12 3.140 5.226 -8.313 1.00 0.00 O ATOM 0 H TYR B 12 5.290 2.561 -2.273 1.00 0.00 H new ATOM 0 HA TYR B 12 4.820 0.953 -4.631 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.689 3.129 -3.780 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.237 2.046 -5.044 1.00 0.00 H new ATOM 0 HD1 TYR B 12 6.014 1.929 -7.214 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.777 4.639 -4.158 1.00 0.00 H new ATOM 0 HE1 TYR B 12 4.620 3.114 -8.815 1.00 0.00 H new ATOM 0 HE2 TYR B 12 3.401 5.848 -5.770 1.00 0.00 H new ATOM 0 HH TYR B 12 2.828 4.598 -8.997 1.00 0.00 H new ATOM 688 N PHE B 13 6.633 -0.850 -4.358 1.00 0.00 N ATOM 689 CA PHE B 13 7.563 -1.934 -4.055 1.00 0.00 C ATOM 690 C PHE B 13 8.562 -2.062 -5.168 1.00 0.00 C ATOM 691 O PHE B 13 8.206 -2.350 -6.311 1.00 0.00 O ATOM 692 CB PHE B 13 6.860 -3.262 -3.837 1.00 0.00 C ATOM 693 CG PHE B 13 7.716 -4.246 -3.090 1.00 0.00 C ATOM 694 CD1 PHE B 13 7.780 -4.196 -1.707 1.00 0.00 C ATOM 695 CD2 PHE B 13 8.452 -5.226 -3.759 1.00 0.00 C ATOM 696 CE1 PHE B 13 8.544 -5.104 -0.998 1.00 0.00 C ATOM 697 CE2 PHE B 13 9.222 -6.138 -3.061 1.00 0.00 C ATOM 698 CZ PHE B 13 9.265 -6.084 -1.673 1.00 0.00 C ATOM 0 H PHE B 13 6.110 -0.958 -5.227 1.00 0.00 H new ATOM 0 HA PHE B 13 8.066 -1.682 -3.122 1.00 0.00 H new ATOM 0 HB2 PHE B 13 5.936 -3.095 -3.284 1.00 0.00 H new ATOM 0 HB3 PHE B 13 6.581 -3.686 -4.802 1.00 0.00 H new ATOM 0 HD1 PHE B 13 7.225 -3.437 -1.175 1.00 0.00 H new ATOM 0 HD2 PHE B 13 8.419 -5.272 -4.838 1.00 0.00 H new ATOM 0 HE1 PHE B 13 8.581 -5.053 0.080 1.00 0.00 H new ATOM 0 HE2 PHE B 13 9.788 -6.889 -3.592 1.00 0.00 H new ATOM 0 HZ PHE B 13 9.856 -6.800 -1.121 1.00 0.00 H new ATOM 708 N ASN B 14 9.816 -1.844 -4.825 1.00 0.00 N ATOM 709 CA ASN B 14 10.874 -1.926 -5.792 1.00 0.00 C ATOM 710 C ASN B 14 11.443 -3.325 -5.750 1.00 0.00 C ATOM 711 O ASN B 14 12.538 -3.528 -5.252 1.00 0.00 O ATOM 712 CB ASN B 14 11.965 -0.877 -5.514 1.00 0.00 C ATOM 713 CG ASN B 14 12.936 -0.697 -6.664 1.00 0.00 C ATOM 714 OD1 ASN B 14 14.146 -0.607 -6.464 1.00 0.00 O ATOM 715 ND2 ASN B 14 12.410 -0.639 -7.868 1.00 0.00 N ATOM 0 H ASN B 14 10.120 -1.609 -3.880 1.00 0.00 H new ATOM 0 HA ASN B 14 10.481 -1.715 -6.786 1.00 0.00 H new ATOM 0 HB2 ASN B 14 11.491 0.080 -5.296 1.00 0.00 H new ATOM 0 HB3 ASN B 14 12.520 -1.169 -4.622 1.00 0.00 H new ATOM 0 HD21 ASN B 14 13.012 -0.515 -8.682 1.00 0.00 H new ATOM 0 HD22 ASN B 14 11.400 -0.718 -7.988 1.00 0.00 H new ATOM 722 N ARG B 15 10.652 -4.288 -6.223 1.00 0.00 N ATOM 723 CA ARG B 15 11.023 -5.705 -6.198 1.00 0.00 C ATOM 724 C ARG B 15 12.495 -5.967 -6.547 1.00 0.00 C ATOM 725 O ARG B 15 13.036 -6.991 -6.121 1.00 0.00 O ATOM 726 CB ARG B 15 10.070 -6.546 -7.061 1.00 0.00 C ATOM 727 CG ARG B 15 10.753 -7.611 -7.902 1.00 0.00 C ATOM 728 CD ARG B 15 9.742 -8.407 -8.720 1.00 0.00 C ATOM 729 NE ARG B 15 8.739 -9.063 -7.878 1.00 0.00 N ATOM 730 CZ ARG B 15 7.552 -8.532 -7.564 1.00 0.00 C ATOM 731 NH1 ARG B 15 7.197 -7.334 -8.028 1.00 0.00 N ATOM 732 NH2 ARG B 15 6.715 -9.205 -6.782 1.00 0.00 N ATOM 0 H ARG B 15 9.736 -4.109 -6.634 1.00 0.00 H new ATOM 0 HA ARG B 15 10.914 -6.025 -5.162 1.00 0.00 H new ATOM 0 HB2 ARG B 15 9.341 -7.028 -6.410 1.00 0.00 H new ATOM 0 HB3 ARG B 15 9.516 -5.880 -7.722 1.00 0.00 H new ATOM 0 HG2 ARG B 15 11.475 -7.142 -8.570 1.00 0.00 H new ATOM 0 HG3 ARG B 15 11.311 -8.286 -7.254 1.00 0.00 H new ATOM 0 HD2 ARG B 15 9.243 -7.741 -9.424 1.00 0.00 H new ATOM 0 HD3 ARG B 15 10.266 -9.159 -9.309 1.00 0.00 H new ATOM 0 HE ARG B 15 8.960 -9.987 -7.506 1.00 0.00 H new ATOM 0 HH11 ARG B 15 7.833 -6.811 -8.630 1.00 0.00 H new ATOM 0 HH12 ARG B 15 6.289 -6.940 -7.781 1.00 0.00 H new ATOM 0 HH21 ARG B 15 6.978 -10.123 -6.424 1.00 0.00 H new ATOM 0 HH22 ARG B 15 5.809 -8.804 -6.540 1.00 0.00 H new ATOM 746 N ILE B 16 13.180 -5.047 -7.246 1.00 0.00 N ATOM 747 CA ILE B 16 14.557 -5.223 -7.520 1.00 0.00 C ATOM 748 C ILE B 16 15.309 -5.191 -6.220 1.00 0.00 C ATOM 749 O ILE B 16 16.097 -6.077 -5.886 1.00 0.00 O ATOM 750 CB ILE B 16 15.051 -4.107 -8.382 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.557 -4.279 -9.812 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.539 -4.119 -8.286 1.00 0.00 C ATOM 753 CD1 ILE B 16 13.731 -5.522 -10.104 1.00 0.00 C ATOM 0 H ILE B 16 12.776 -4.187 -7.617 1.00 0.00 H new ATOM 0 HA ILE B 16 14.708 -6.173 -8.033 1.00 0.00 H new ATOM 0 HB ILE B 16 14.670 -3.141 -8.051 1.00 0.00 H new ATOM 0 HG12 ILE B 16 13.961 -3.405 -10.073 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.424 -4.283 -10.473 1.00 0.00 H new ATOM 0 HG21 ILE B 16 16.950 -3.318 -8.901 1.00 0.00 H new ATOM 0 HG22 ILE B 16 16.838 -3.969 -7.249 1.00 0.00 H new ATOM 0 HG23 ILE B 16 16.919 -5.078 -8.638 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.441 -5.527 -11.155 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.323 -6.411 -9.886 1.00 0.00 H new ATOM 0 HD13 ILE B 16 12.837 -5.519 -9.481 1.00 0.00 H new ATOM 765 N THR B 17 15.004 -4.141 -5.492 1.00 0.00 N ATOM 766 CA THR B 17 15.558 -3.893 -4.204 1.00 0.00 C ATOM 767 C THR B 17 14.556 -4.281 -3.145 1.00 0.00 C ATOM 768 O THR B 17 14.649 -3.855 -1.991 1.00 0.00 O ATOM 769 CB THR B 17 15.948 -2.434 -4.152 1.00 0.00 C ATOM 770 OG1 THR B 17 14.817 -1.605 -3.966 1.00 0.00 O ATOM 771 CG2 THR B 17 16.634 -2.066 -5.439 1.00 0.00 C ATOM 0 H THR B 17 14.346 -3.424 -5.798 1.00 0.00 H new ATOM 0 HA THR B 17 16.449 -4.492 -4.015 1.00 0.00 H new ATOM 0 HB THR B 17 16.619 -2.284 -3.306 1.00 0.00 H new ATOM 0 HG1 THR B 17 14.582 -1.177 -4.816 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.920 -1.014 -5.411 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.525 -2.681 -5.565 1.00 0.00 H new ATOM 0 HG23 THR B 17 15.955 -2.236 -6.275 1.00 0.00 H new ATOM 779 N GLY B 18 13.549 -5.048 -3.610 1.00 0.00 N ATOM 780 CA GLY B 18 12.411 -5.451 -2.798 1.00 0.00 C ATOM 781 C GLY B 18 12.024 -4.368 -1.813 1.00 0.00 C ATOM 782 O GLY B 18 11.498 -4.634 -0.731 1.00 0.00 O ATOM 0 H GLY B 18 13.514 -5.401 -4.566 1.00 0.00 H new ATOM 0 HA2 GLY B 18 11.563 -5.677 -3.444 1.00 0.00 H new ATOM 0 HA3 GLY B 18 12.653 -6.366 -2.258 1.00 0.00 H new ATOM 786 N LYS B 19 12.337 -3.137 -2.208 1.00 0.00 N ATOM 787 CA LYS B 19 12.089 -1.959 -1.414 1.00 0.00 C ATOM 788 C LYS B 19 10.632 -1.599 -1.326 1.00 0.00 C ATOM 789 O LYS B 19 9.829 -1.971 -2.174 1.00 0.00 O ATOM 790 CB LYS B 19 12.806 -0.783 -2.020 1.00 0.00 C ATOM 791 CG LYS B 19 14.139 -0.516 -1.397 1.00 0.00 C ATOM 792 CD LYS B 19 14.737 0.795 -1.880 1.00 0.00 C ATOM 793 CE LYS B 19 15.321 1.599 -0.728 1.00 0.00 C ATOM 794 NZ LYS B 19 16.339 2.587 -1.190 1.00 0.00 N ATOM 0 H LYS B 19 12.777 -2.937 -3.106 1.00 0.00 H new ATOM 0 HA LYS B 19 12.449 -2.188 -0.411 1.00 0.00 H new ATOM 0 HB2 LYS B 19 12.941 -0.959 -3.087 1.00 0.00 H new ATOM 0 HB3 LYS B 19 12.182 0.105 -1.920 1.00 0.00 H new ATOM 0 HG2 LYS B 19 14.034 -0.490 -0.312 1.00 0.00 H new ATOM 0 HG3 LYS B 19 14.820 -1.334 -1.632 1.00 0.00 H new ATOM 0 HD2 LYS B 19 15.516 0.592 -2.615 1.00 0.00 H new ATOM 0 HD3 LYS B 19 13.969 1.383 -2.383 1.00 0.00 H new ATOM 0 HE2 LYS B 19 14.518 2.123 -0.209 1.00 0.00 H new ATOM 0 HE3 LYS B 19 15.777 0.920 -0.007 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 16.710 3.112 -0.372 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 17.119 2.087 -1.663 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 15.899 3.252 -1.858 1.00 0.00 H new ATOM 808 N ARG B 20 10.323 -0.822 -0.308 1.00 0.00 N ATOM 809 CA ARG B 20 8.987 -0.330 -0.107 1.00 0.00 C ATOM 810 C ARG B 20 8.989 1.082 0.402 1.00 0.00 C ATOM 811 O ARG B 20 9.753 1.451 1.298 1.00 0.00 O ATOM 812 CB ARG B 20 8.195 -1.195 0.839 1.00 0.00 C ATOM 813 CG ARG B 20 8.635 -1.114 2.298 1.00 0.00 C ATOM 814 CD ARG B 20 9.898 -1.925 2.553 1.00 0.00 C ATOM 815 NE ARG B 20 9.717 -3.345 2.240 1.00 0.00 N ATOM 816 CZ ARG B 20 9.372 -4.276 3.136 1.00 0.00 C ATOM 817 NH1 ARG B 20 9.155 -3.947 4.408 1.00 0.00 N ATOM 818 NH2 ARG B 20 9.239 -5.542 2.756 1.00 0.00 N ATOM 0 H ARG B 20 10.993 -0.518 0.398 1.00 0.00 H new ATOM 0 HA ARG B 20 8.508 -0.359 -1.086 1.00 0.00 H new ATOM 0 HB2 ARG B 20 7.144 -0.913 0.774 1.00 0.00 H new ATOM 0 HB3 ARG B 20 8.267 -2.231 0.509 1.00 0.00 H new ATOM 0 HG2 ARG B 20 8.811 -0.073 2.567 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.833 -1.478 2.940 1.00 0.00 H new ATOM 0 HD2 ARG B 20 10.713 -1.523 1.951 1.00 0.00 H new ATOM 0 HD3 ARG B 20 10.191 -1.819 3.598 1.00 0.00 H new ATOM 0 HE ARG B 20 9.864 -3.643 1.276 1.00 0.00 H new ATOM 0 HH11 ARG B 20 9.251 -2.977 4.707 1.00 0.00 H new ATOM 0 HH12 ARG B 20 8.892 -4.665 5.083 1.00 0.00 H new ATOM 0 HH21 ARG B 20 9.400 -5.802 1.783 1.00 0.00 H new ATOM 0 HH22 ARG B 20 8.976 -6.254 3.437 1.00 0.00 H new ATOM 832 N GLN B 21 8.117 1.862 -0.184 1.00 0.00 N ATOM 833 CA GLN B 21 7.970 3.243 0.175 1.00 0.00 C ATOM 834 C GLN B 21 6.572 3.694 -0.161 1.00 0.00 C ATOM 835 O GLN B 21 6.035 3.296 -1.186 1.00 0.00 O ATOM 836 CB GLN B 21 8.960 4.094 -0.584 1.00 0.00 C ATOM 837 CG GLN B 21 9.742 3.332 -1.617 1.00 0.00 C ATOM 838 CD GLN B 21 10.887 4.118 -2.200 1.00 0.00 C ATOM 839 OE1 GLN B 21 12.039 3.931 -1.810 1.00 0.00 O ATOM 840 NE2 GLN B 21 10.591 4.999 -3.132 1.00 0.00 N ATOM 0 H GLN B 21 7.488 1.553 -0.926 1.00 0.00 H new ATOM 0 HA GLN B 21 8.156 3.352 1.243 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.426 4.909 -1.073 1.00 0.00 H new ATOM 0 HB3 GLN B 21 9.654 4.547 0.124 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.130 2.418 -1.167 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.071 3.031 -2.421 1.00 0.00 H new ATOM 0 HE21 GLN B 21 9.623 5.123 -3.427 1.00 0.00 H new ATOM 0 HE22 GLN B 21 11.330 5.557 -3.559 1.00 0.00 H new ATOM 849 N PHE B 22 5.993 4.562 0.643 1.00 0.00 N ATOM 850 CA PHE B 22 4.661 5.079 0.329 1.00 0.00 C ATOM 851 C PHE B 22 4.806 6.211 -0.696 1.00 0.00 C ATOM 852 O PHE B 22 4.183 7.269 -0.581 1.00 0.00 O ATOM 853 CB PHE B 22 3.981 5.604 1.587 1.00 0.00 C ATOM 854 CG PHE B 22 3.432 4.521 2.474 1.00 0.00 C ATOM 855 CD1 PHE B 22 2.357 3.738 2.060 1.00 0.00 C ATOM 856 CD2 PHE B 22 3.989 4.276 3.727 1.00 0.00 C ATOM 857 CE1 PHE B 22 1.853 2.741 2.871 1.00 0.00 C ATOM 858 CE2 PHE B 22 3.488 3.278 4.541 1.00 0.00 C ATOM 859 CZ PHE B 22 2.420 2.513 4.110 1.00 0.00 C ATOM 0 H PHE B 22 6.406 4.923 1.503 1.00 0.00 H new ATOM 0 HA PHE B 22 4.047 4.277 -0.080 1.00 0.00 H new ATOM 0 HB2 PHE B 22 4.697 6.199 2.155 1.00 0.00 H new ATOM 0 HB3 PHE B 22 3.169 6.272 1.299 1.00 0.00 H new ATOM 0 HD1 PHE B 22 1.912 3.913 1.092 1.00 0.00 H new ATOM 0 HD2 PHE B 22 4.822 4.873 4.066 1.00 0.00 H new ATOM 0 HE1 PHE B 22 1.019 2.142 2.538 1.00 0.00 H new ATOM 0 HE2 PHE B 22 3.929 3.096 5.510 1.00 0.00 H new ATOM 0 HZ PHE B 22 2.027 1.733 4.745 1.00 0.00 H new ATOM 869 N GLU B 23 5.700 5.987 -1.659 1.00 0.00 N ATOM 870 CA GLU B 23 6.040 6.957 -2.674 1.00 0.00 C ATOM 871 C GLU B 23 6.279 6.363 -4.013 1.00 0.00 C ATOM 872 O GLU B 23 6.845 5.282 -4.132 1.00 0.00 O ATOM 873 CB GLU B 23 7.361 7.610 -2.293 1.00 0.00 C ATOM 874 CG GLU B 23 8.398 7.589 -3.421 1.00 0.00 C ATOM 875 CD GLU B 23 9.718 8.229 -3.036 1.00 0.00 C ATOM 876 OE1 GLU B 23 10.312 7.807 -2.020 1.00 0.00 O ATOM 877 OE2 GLU B 23 10.162 9.149 -3.755 1.00 0.00 O ATOM 0 H GLU B 23 6.211 5.109 -1.748 1.00 0.00 H new ATOM 0 HA GLU B 23 5.194 7.642 -2.728 1.00 0.00 H new ATOM 0 HB2 GLU B 23 7.176 8.643 -1.999 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.772 7.100 -1.422 1.00 0.00 H new ATOM 0 HG2 GLU B 23 8.577 6.557 -3.721 1.00 0.00 H new ATOM 0 HG3 GLU B 23 7.991 8.107 -4.289 1.00 0.00 H new ATOM 884 N ARG B 24 6.010 7.193 -5.002 1.00 0.00 N ATOM 885 CA ARG B 24 6.340 6.890 -6.351 1.00 0.00 C ATOM 886 C ARG B 24 7.758 7.401 -6.503 1.00 0.00 C ATOM 887 O ARG B 24 8.020 8.606 -6.479 1.00 0.00 O ATOM 888 CB ARG B 24 5.362 7.531 -7.298 1.00 0.00 C ATOM 889 CG ARG B 24 5.709 7.249 -8.718 1.00 0.00 C ATOM 890 CD ARG B 24 5.025 8.216 -9.660 1.00 0.00 C ATOM 891 NE ARG B 24 4.324 7.535 -10.743 1.00 0.00 N ATOM 892 CZ ARG B 24 3.029 7.202 -10.718 1.00 0.00 C ATOM 893 NH1 ARG B 24 2.271 7.496 -9.664 1.00 0.00 N ATOM 894 NH2 ARG B 24 2.489 6.576 -11.758 1.00 0.00 N ATOM 0 H ARG B 24 5.554 8.097 -4.875 1.00 0.00 H new ATOM 0 HA ARG B 24 6.281 5.828 -6.590 1.00 0.00 H new ATOM 0 HB2 ARG B 24 4.357 7.163 -7.088 1.00 0.00 H new ATOM 0 HB3 ARG B 24 5.348 8.608 -7.133 1.00 0.00 H new ATOM 0 HG2 ARG B 24 6.789 7.314 -8.849 1.00 0.00 H new ATOM 0 HG3 ARG B 24 5.419 6.229 -8.969 1.00 0.00 H new ATOM 0 HD2 ARG B 24 4.317 8.826 -9.099 1.00 0.00 H new ATOM 0 HD3 ARG B 24 5.767 8.895 -10.081 1.00 0.00 H new ATOM 0 HE ARG B 24 4.859 7.296 -11.578 1.00 0.00 H new ATOM 0 HH11 ARG B 24 2.677 7.981 -8.863 1.00 0.00 H new ATOM 0 HH12 ARG B 24 1.285 7.237 -9.657 1.00 0.00 H new ATOM 0 HH21 ARG B 24 3.062 6.351 -12.572 1.00 0.00 H new ATOM 0 HH22 ARG B 24 1.502 6.320 -11.743 1.00 0.00 H new ATOM 908 N PRO B 25 8.690 6.457 -6.563 1.00 0.00 N ATOM 909 CA PRO B 25 10.128 6.731 -6.607 1.00 0.00 C ATOM 910 C PRO B 25 10.553 7.696 -7.686 1.00 0.00 C ATOM 911 O PRO B 25 9.909 7.836 -8.728 1.00 0.00 O ATOM 912 CB PRO B 25 10.755 5.371 -6.741 1.00 0.00 C ATOM 913 CG PRO B 25 9.725 4.422 -6.253 1.00 0.00 C ATOM 914 CD PRO B 25 8.396 5.026 -6.543 1.00 0.00 C ATOM 0 HA PRO B 25 10.456 7.255 -5.709 1.00 0.00 H new ATOM 0 HB2 PRO B 25 11.025 5.162 -7.776 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.669 5.298 -6.152 1.00 0.00 H new ATOM 0 HG2 PRO B 25 9.825 3.457 -6.749 1.00 0.00 H new ATOM 0 HG3 PRO B 25 9.842 4.244 -5.184 1.00 0.00 H new ATOM 0 HD2 PRO B 25 7.994 4.682 -7.496 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.661 4.774 -5.778 1.00 0.00 H new ATOM 922 N SER B 26 11.643 8.380 -7.359 1.00 0.00 N ATOM 923 CA SER B 26 12.263 9.409 -8.189 1.00 0.00 C ATOM 924 C SER B 26 12.038 9.198 -9.641 1.00 0.00 C ATOM 925 O SER B 26 11.682 10.120 -10.379 1.00 0.00 O ATOM 926 CB SER B 26 13.743 9.450 -7.919 1.00 0.00 C ATOM 927 OG SER B 26 14.405 10.381 -8.760 1.00 0.00 O ATOM 0 H SER B 26 12.137 8.229 -6.479 1.00 0.00 H new ATOM 0 HA SER B 26 11.793 10.356 -7.923 1.00 0.00 H new ATOM 0 HB2 SER B 26 13.915 9.716 -6.876 1.00 0.00 H new ATOM 0 HB3 SER B 26 14.168 8.458 -8.070 1.00 0.00 H new ATOM 0 HG SER B 26 15.364 10.382 -8.556 1.00 0.00 H new ATOM 933 N ASP B 27 12.208 7.968 -10.016 1.00 0.00 N ATOM 934 CA ASP B 27 11.991 7.547 -11.371 1.00 0.00 C ATOM 935 C ASP B 27 13.031 8.105 -12.356 1.00 0.00 C ATOM 936 O ASP B 27 13.497 9.249 -12.163 1.00 0.00 O ATOM 937 CB ASP B 27 10.586 7.956 -11.707 1.00 0.00 C ATOM 938 CG ASP B 27 10.435 8.655 -13.048 1.00 0.00 C ATOM 939 OD1 ASP B 27 10.293 7.952 -14.070 1.00 0.00 O ATOM 940 OD2 ASP B 27 10.458 9.903 -13.074 1.00 0.00 O ATOM 941 OXT ASP B 27 13.371 7.383 -13.316 1.00 0.00 O ATOM 0 H ASP B 27 12.503 7.220 -9.388 1.00 0.00 H new ATOM 0 HA ASP B 27 12.117 6.468 -11.463 1.00 0.00 H new ATOM 0 HB2 ASP B 27 9.952 7.069 -11.701 1.00 0.00 H new ATOM 0 HB3 ASP B 27 10.217 8.618 -10.923 1.00 0.00 H new