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= -15.5! C(o=-19!,f=-33!) USER MOD Set 1.2: B 17 THR OG1 : rot 165:sc= -3.59! USER MOD Set 2.1: A 14 ASN : amide:sc= -2.9! C(o=-4.5!,f=-15!) USER MOD Set 2.2: A 17 THR OG1 : rot -160:sc= -1.59 USER MOD Set 3.1: A 10 CYS SG : rot -106:sc= -10.1! USER MOD Set 3.2: B 10 CYS SG : rot -106:sc= -9.94! USER MOD Single : A 8 LYS NZ :NH3+ 153:sc= 0.734! (180deg=-1.25!) USER MOD Single : A 12 TYR OH : rot 15:sc= -0.805 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -5.29! K(o=-5.3!,f=-3.3) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ 178:sc=-0.00514 (180deg=-0.0104) USER MOD Single : B 1 LYS NZ :NH3+ -158:sc= -0.0796 (180deg=-0.546) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 12 TYR OH : rot 130:sc= -0.974 USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= -5.58! C(o=-5.6!,f=-3.3!) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 7.521 4.971 -12.340 1.00 0.00 N ATOM 26 CA LEU A 2 8.742 4.604 -11.641 1.00 0.00 C ATOM 27 C LEU A 2 9.536 3.424 -12.271 1.00 0.00 C ATOM 28 O LEU A 2 9.056 2.661 -13.112 1.00 0.00 O ATOM 29 CB LEU A 2 8.441 4.354 -10.160 1.00 0.00 C ATOM 30 CG LEU A 2 7.892 2.999 -9.851 1.00 0.00 C ATOM 31 CD1 LEU A 2 7.258 2.972 -8.514 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.879 2.644 -10.853 1.00 0.00 C ATOM 0 HA LEU A 2 9.412 5.457 -11.744 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.358 4.498 -9.588 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.730 5.105 -9.817 1.00 0.00 H new ATOM 0 HG LEU A 2 8.718 2.288 -9.867 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.868 1.974 -8.317 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.997 3.229 -7.755 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.441 3.693 -8.484 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.477 1.656 -10.630 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.073 3.377 -10.831 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.334 2.635 -11.843 1.00 0.00 H new ATOM 44 N PRO A 3 10.789 3.331 -11.811 1.00 0.00 N ATOM 45 CA PRO A 3 11.829 2.346 -12.188 1.00 0.00 C ATOM 46 C PRO A 3 11.430 0.893 -12.096 1.00 0.00 C ATOM 47 O PRO A 3 10.436 0.530 -11.477 1.00 0.00 O ATOM 48 CB PRO A 3 12.925 2.585 -11.167 1.00 0.00 C ATOM 49 CG PRO A 3 12.722 3.972 -10.706 1.00 0.00 C ATOM 50 CD PRO A 3 11.265 4.252 -10.820 1.00 0.00 C ATOM 0 HA PRO A 3 12.088 2.494 -13.236 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.854 1.880 -10.339 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.912 2.457 -11.611 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.059 4.091 -9.676 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.299 4.670 -11.313 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.758 4.103 -9.866 1.00 0.00 H new ATOM 0 HD3 PRO A 3 11.083 5.284 -11.120 1.00 0.00 H new ATOM 58 N PRO A 4 12.260 0.042 -12.709 1.00 0.00 N ATOM 59 CA PRO A 4 12.103 -1.402 -12.719 1.00 0.00 C ATOM 60 C PRO A 4 12.004 -1.993 -11.353 1.00 0.00 C ATOM 61 O PRO A 4 12.479 -1.429 -10.364 1.00 0.00 O ATOM 62 CB PRO A 4 13.346 -1.845 -13.411 1.00 0.00 C ATOM 63 CG PRO A 4 13.597 -0.744 -14.318 1.00 0.00 C ATOM 64 CD PRO A 4 13.464 0.408 -13.454 1.00 0.00 C ATOM 0 HA PRO A 4 11.179 -1.719 -13.202 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.170 -1.994 -12.713 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.204 -2.786 -13.942 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.589 -0.804 -14.765 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.879 -0.722 -15.138 1.00 0.00 H new ATOM 0 HD2 PRO A 4 14.329 0.542 -12.805 1.00 0.00 H new ATOM 0 HD3 PRO A 4 13.340 1.335 -14.014 1.00 0.00 H new ATOM 72 N GLY A 5 11.352 -3.129 -11.311 1.00 0.00 N ATOM 73 CA GLY A 5 11.144 -3.806 -10.070 1.00 0.00 C ATOM 74 C GLY A 5 10.047 -3.166 -9.228 1.00 0.00 C ATOM 75 O GLY A 5 9.394 -3.849 -8.438 1.00 0.00 O ATOM 0 H GLY A 5 10.959 -3.599 -12.127 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.885 -4.846 -10.267 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.075 -3.811 -9.503 1.00 0.00 H new ATOM 79 N TRP A 6 9.839 -1.850 -9.400 1.00 0.00 N ATOM 80 CA TRP A 6 8.828 -1.124 -8.665 1.00 0.00 C ATOM 81 C TRP A 6 7.440 -1.484 -9.150 1.00 0.00 C ATOM 82 O TRP A 6 7.232 -1.792 -10.326 1.00 0.00 O ATOM 83 CB TRP A 6 8.986 0.379 -8.871 1.00 0.00 C ATOM 84 CG TRP A 6 9.925 1.089 -7.978 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.952 1.825 -8.394 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.892 1.212 -6.576 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.659 2.310 -7.335 1.00 0.00 N ATOM 88 CE2 TRP A 6 11.009 1.950 -6.191 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.057 0.745 -5.615 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.287 2.221 -4.866 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.320 1.017 -4.318 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.413 1.732 -3.946 1.00 0.00 C ATOM 0 H TRP A 6 10.372 -1.275 -10.053 1.00 0.00 H new ATOM 0 HA TRP A 6 8.952 -1.391 -7.616 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.306 0.547 -9.899 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.004 0.840 -8.763 1.00 0.00 H new ATOM 0 HD1 TRP A 6 11.193 2.013 -9.430 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.524 2.848 -7.388 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.189 0.161 -5.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.156 2.793 -4.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.643 0.656 -3.557 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.592 1.916 -2.897 1.00 0.00 H new ATOM 103 N GLU A 7 6.492 -1.376 -8.246 1.00 0.00 N ATOM 104 CA GLU A 7 5.099 -1.616 -8.564 1.00 0.00 C ATOM 105 C GLU A 7 4.229 -1.088 -7.452 1.00 0.00 C ATOM 106 O GLU A 7 4.156 -1.671 -6.367 1.00 0.00 O ATOM 107 CB GLU A 7 4.793 -3.086 -8.820 1.00 0.00 C ATOM 108 CG GLU A 7 5.322 -4.042 -7.757 1.00 0.00 C ATOM 109 CD GLU A 7 4.464 -5.285 -7.616 1.00 0.00 C ATOM 110 OE1 GLU A 7 3.402 -5.203 -6.964 1.00 0.00 O ATOM 111 OE2 GLU A 7 4.855 -6.341 -8.157 1.00 0.00 O ATOM 0 H GLU A 7 6.662 -1.121 -7.273 1.00 0.00 H new ATOM 0 HA GLU A 7 4.883 -1.087 -9.493 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.713 -3.210 -8.896 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.215 -3.368 -9.785 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.341 -4.334 -8.011 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.368 -3.525 -6.798 1.00 0.00 H new ATOM 118 N LYS A 8 3.586 0.033 -7.728 1.00 0.00 N ATOM 119 CA LYS A 8 2.719 0.668 -6.744 1.00 0.00 C ATOM 120 C LYS A 8 1.754 -0.384 -6.168 1.00 0.00 C ATOM 121 O LYS A 8 1.207 -1.198 -6.916 1.00 0.00 O ATOM 122 CB LYS A 8 1.885 1.817 -7.380 1.00 0.00 C ATOM 123 CG LYS A 8 1.226 2.769 -6.362 1.00 0.00 C ATOM 124 CD LYS A 8 1.944 2.823 -5.021 1.00 0.00 C ATOM 125 CE LYS A 8 1.686 4.151 -4.319 1.00 0.00 C ATOM 126 NZ LYS A 8 2.745 4.491 -3.327 1.00 0.00 N ATOM 0 H LYS A 8 3.646 0.523 -8.621 1.00 0.00 H new ATOM 0 HA LYS A 8 3.347 1.089 -5.959 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.533 2.399 -8.036 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.107 1.380 -8.006 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.191 3.772 -6.786 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.195 2.456 -6.200 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.606 2.002 -4.389 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.015 2.689 -5.172 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.623 4.945 -5.063 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.721 4.109 -3.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.801 5.524 -3.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.513 4.060 -2.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.661 4.127 -3.658 1.00 0.00 H new ATOM 140 N ARG A 9 1.544 -0.365 -4.856 1.00 0.00 N ATOM 141 CA ARG A 9 0.641 -1.323 -4.204 1.00 0.00 C ATOM 142 C ARG A 9 -0.241 -0.614 -3.182 1.00 0.00 C ATOM 143 O ARG A 9 0.172 0.392 -2.613 1.00 0.00 O ATOM 144 CB ARG A 9 1.445 -2.431 -3.516 1.00 0.00 C ATOM 145 CG ARG A 9 2.028 -3.455 -4.478 1.00 0.00 C ATOM 146 CD ARG A 9 3.197 -4.202 -3.855 1.00 0.00 C ATOM 147 NE ARG A 9 2.889 -4.729 -2.568 1.00 0.00 N ATOM 148 CZ ARG A 9 2.496 -5.967 -2.355 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.135 -6.775 -3.349 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.469 -6.367 -1.127 1.00 0.00 N ATOM 0 H ARG A 9 1.983 0.300 -4.219 1.00 0.00 H new ATOM 0 HA ARG A 9 0.006 -1.769 -4.969 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.257 -1.978 -2.947 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.801 -2.943 -2.801 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.254 -4.165 -4.768 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.358 -2.954 -5.388 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.495 -5.017 -4.515 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.051 -3.529 -3.773 1.00 0.00 H new ATOM 0 HE ARG A 9 2.978 -4.109 -1.763 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.158 -6.440 -4.312 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.836 -7.729 -3.148 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.745 -5.732 -0.378 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.172 -7.318 -0.907 1.00 0.00 H new ATOM 164 N CYS A 10 -1.456 -1.130 -2.951 1.00 0.00 N ATOM 165 CA CYS A 10 -2.366 -0.502 -1.986 1.00 0.00 C ATOM 166 C CYS A 10 -3.080 -1.509 -1.091 1.00 0.00 C ATOM 167 O CYS A 10 -3.971 -2.234 -1.540 1.00 0.00 O ATOM 168 CB CYS A 10 -3.412 0.369 -2.693 1.00 0.00 C ATOM 169 SG CYS A 10 -2.729 1.530 -3.920 1.00 0.00 S ATOM 0 H CYS A 10 -1.825 -1.963 -3.409 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.733 0.119 -1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.132 -0.282 -3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.961 0.937 -1.941 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.760 2.737 -3.439 1.00 0.00 H new ATOM 174 N PHE A 11 -2.718 -1.504 0.195 1.00 0.00 N ATOM 175 CA PHE A 11 -3.359 -2.370 1.177 1.00 0.00 C ATOM 176 C PHE A 11 -4.070 -1.515 2.227 1.00 0.00 C ATOM 177 O PHE A 11 -3.482 -0.585 2.785 1.00 0.00 O ATOM 178 CB PHE A 11 -2.354 -3.313 1.875 1.00 0.00 C ATOM 179 CG PHE A 11 -1.454 -2.635 2.869 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.907 -2.373 4.152 1.00 0.00 C ATOM 181 CD2 PHE A 11 -0.161 -2.275 2.532 1.00 0.00 C ATOM 182 CE1 PHE A 11 -1.085 -1.762 5.080 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.665 -1.666 3.458 1.00 0.00 C ATOM 184 CZ PHE A 11 0.203 -1.410 4.732 1.00 0.00 C ATOM 0 H PHE A 11 -1.983 -0.908 0.576 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.077 -2.993 0.643 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.908 -4.102 2.384 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.738 -3.795 1.115 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.913 -2.649 4.430 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.206 -2.472 1.536 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.450 -1.560 6.076 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.673 -1.391 3.184 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.848 -0.935 5.456 1.00 0.00 H new ATOM 194 N TYR A 12 -5.315 -1.855 2.521 1.00 0.00 N ATOM 195 CA TYR A 12 -6.079 -1.155 3.539 1.00 0.00 C ATOM 196 C TYR A 12 -5.556 -1.589 4.892 1.00 0.00 C ATOM 197 O TYR A 12 -5.231 -2.762 5.067 1.00 0.00 O ATOM 198 CB TYR A 12 -7.570 -1.484 3.436 1.00 0.00 C ATOM 199 CG TYR A 12 -8.324 -0.458 2.619 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.797 0.692 3.204 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.588 -0.648 1.270 1.00 0.00 C ATOM 202 CE1 TYR A 12 -9.508 1.613 2.503 1.00 0.00 C ATOM 203 CE2 TYR A 12 -9.295 0.270 0.543 1.00 0.00 C ATOM 204 CZ TYR A 12 -9.765 1.412 1.162 1.00 0.00 C ATOM 205 OH TYR A 12 -10.486 2.341 0.447 1.00 0.00 O ATOM 0 H TYR A 12 -5.819 -2.616 2.066 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.966 -0.080 3.402 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.693 -2.468 2.984 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.999 -1.537 4.437 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.598 0.869 4.251 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.227 -1.542 0.783 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -9.872 2.503 2.995 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.484 0.103 -0.507 1.00 0.00 H new ATOM 0 HH TYR A 12 -10.536 3.178 0.955 1.00 0.00 H new ATOM 215 N PHE A 13 -5.475 -0.678 5.847 1.00 0.00 N ATOM 216 CA PHE A 13 -5.000 -1.051 7.175 1.00 0.00 C ATOM 217 C PHE A 13 -6.004 -0.650 8.219 1.00 0.00 C ATOM 218 O PHE A 13 -6.286 0.534 8.407 1.00 0.00 O ATOM 219 CB PHE A 13 -3.656 -0.425 7.509 1.00 0.00 C ATOM 220 CG PHE A 13 -2.974 -1.122 8.655 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.297 -2.301 8.437 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.002 -0.600 9.942 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.653 -2.947 9.463 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.364 -1.240 10.980 1.00 0.00 C ATOM 225 CZ PHE A 13 -1.680 -2.416 10.741 1.00 0.00 C ATOM 0 H PHE A 13 -5.725 0.305 5.736 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.873 -2.134 7.170 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.012 -0.460 6.630 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.799 0.626 7.758 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.272 -2.724 7.444 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.532 0.322 10.131 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.125 -3.870 9.273 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.398 -0.825 11.976 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.168 -2.919 11.548 1.00 0.00 H new ATOM 235 N ASN A 14 -6.520 -1.644 8.916 1.00 0.00 N ATOM 236 CA ASN A 14 -7.474 -1.388 9.966 1.00 0.00 C ATOM 237 C ASN A 14 -6.706 -1.259 11.262 1.00 0.00 C ATOM 238 O ASN A 14 -6.647 -2.199 12.035 1.00 0.00 O ATOM 239 CB ASN A 14 -8.546 -2.486 10.079 1.00 0.00 C ATOM 240 CG ASN A 14 -9.531 -2.225 11.203 1.00 0.00 C ATOM 241 OD1 ASN A 14 -9.215 -2.404 12.371 1.00 0.00 O ATOM 242 ND2 ASN A 14 -10.731 -1.804 10.855 1.00 0.00 N ATOM 0 H ASN A 14 -6.294 -2.628 8.772 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.013 -0.469 9.735 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.087 -2.559 9.136 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.060 -3.448 10.243 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -11.433 -1.616 11.571 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.957 -1.666 9.870 1.00 0.00 H new ATOM 249 N ARG A 15 -6.064 -0.111 11.454 1.00 0.00 N ATOM 250 CA ARG A 15 -5.226 0.123 12.631 1.00 0.00 C ATOM 251 C ARG A 15 -5.854 -0.366 13.945 1.00 0.00 C ATOM 252 O ARG A 15 -5.113 -0.666 14.884 1.00 0.00 O ATOM 253 CB ARG A 15 -4.773 1.592 12.721 1.00 0.00 C ATOM 254 CG ARG A 15 -4.870 2.203 14.113 1.00 0.00 C ATOM 255 CD ARG A 15 -3.893 3.360 14.286 1.00 0.00 C ATOM 256 NE ARG A 15 -2.515 2.894 14.446 1.00 0.00 N ATOM 257 CZ ARG A 15 -2.033 2.342 15.564 1.00 0.00 C ATOM 258 NH1 ARG A 15 -2.810 2.187 16.634 1.00 0.00 N ATOM 259 NH2 ARG A 15 -0.767 1.943 15.612 1.00 0.00 N ATOM 0 H ARG A 15 -6.107 0.677 10.808 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.337 -0.492 12.489 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.740 1.661 12.380 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.376 2.187 12.035 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.887 2.555 14.286 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.666 1.438 14.862 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.955 4.019 13.420 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.180 3.950 15.157 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.881 2.997 13.653 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.783 2.491 16.606 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.432 1.765 17.482 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.165 2.058 14.797 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.397 1.522 16.464 1.00 0.00 H new ATOM 273 N ILE A 16 -7.190 -0.512 14.029 1.00 0.00 N ATOM 274 CA ILE A 16 -7.786 -1.015 15.210 1.00 0.00 C ATOM 275 C ILE A 16 -7.366 -2.446 15.399 1.00 0.00 C ATOM 276 O ILE A 16 -6.886 -2.860 16.456 1.00 0.00 O ATOM 277 CB ILE A 16 -9.278 -0.979 15.086 1.00 0.00 C ATOM 278 CG1 ILE A 16 -9.805 0.448 15.175 1.00 0.00 C ATOM 279 CG2 ILE A 16 -9.816 -1.852 16.169 1.00 0.00 C ATOM 280 CD1 ILE A 16 -8.776 1.565 15.207 1.00 0.00 C ATOM 0 H ILE A 16 -7.845 -0.282 13.282 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.470 -0.404 16.055 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.603 -1.346 14.113 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.464 0.619 14.323 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.418 0.527 16.073 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -10.905 -1.860 16.122 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.440 -2.867 16.039 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.497 -1.468 17.138 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.285 2.527 15.271 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.129 1.439 16.075 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.175 1.532 14.298 1.00 0.00 H new ATOM 292 N THR A 17 -7.557 -3.176 14.323 1.00 0.00 N ATOM 293 CA THR A 17 -7.226 -4.562 14.248 1.00 0.00 C ATOM 294 C THR A 17 -5.926 -4.734 13.511 1.00 0.00 C ATOM 295 O THR A 17 -5.612 -5.821 13.018 1.00 0.00 O ATOM 296 CB THR A 17 -8.385 -5.271 13.585 1.00 0.00 C ATOM 297 OG1 THR A 17 -8.396 -5.052 12.185 1.00 0.00 O ATOM 298 CG2 THR A 17 -9.670 -4.770 14.184 1.00 0.00 C ATOM 0 H THR A 17 -7.957 -2.804 13.461 1.00 0.00 H new ATOM 0 HA THR A 17 -7.075 -4.999 15.235 1.00 0.00 H new ATOM 0 HB THR A 17 -8.278 -6.342 13.754 1.00 0.00 H new ATOM 0 HG1 THR A 17 -9.291 -5.237 11.832 1.00 0.00 H new ATOM 0 HG21 THR A 17 -10.513 -5.275 13.712 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.677 -4.975 15.254 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.753 -3.696 14.020 1.00 0.00 H new ATOM 306 N GLY A 18 -5.219 -3.595 13.392 1.00 0.00 N ATOM 307 CA GLY A 18 -3.988 -3.502 12.626 1.00 0.00 C ATOM 308 C GLY A 18 -4.024 -4.413 11.418 1.00 0.00 C ATOM 309 O GLY A 18 -2.998 -4.915 10.959 1.00 0.00 O ATOM 0 H GLY A 18 -5.497 -2.717 13.831 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.834 -2.472 12.303 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.142 -3.767 13.260 1.00 0.00 H new ATOM 313 N LYS A 19 -5.245 -4.644 10.937 1.00 0.00 N ATOM 314 CA LYS A 19 -5.495 -5.506 9.808 1.00 0.00 C ATOM 315 C LYS A 19 -5.001 -4.929 8.508 1.00 0.00 C ATOM 316 O LYS A 19 -4.862 -3.721 8.362 1.00 0.00 O ATOM 317 CB LYS A 19 -6.973 -5.741 9.672 1.00 0.00 C ATOM 318 CG LYS A 19 -7.429 -7.026 10.289 1.00 0.00 C ATOM 319 CD LYS A 19 -8.911 -7.272 10.048 1.00 0.00 C ATOM 320 CE LYS A 19 -9.137 -8.428 9.086 1.00 0.00 C ATOM 321 NZ LYS A 19 -9.359 -9.715 9.803 1.00 0.00 N ATOM 0 H LYS A 19 -6.089 -4.229 11.332 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.953 -6.432 10.000 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.509 -4.913 10.136 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.238 -5.740 8.615 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.851 -7.853 9.876 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.233 -7.004 11.361 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.404 -7.485 10.996 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.370 -6.369 9.646 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.999 -8.211 8.455 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.275 -8.525 8.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.509 -10.477 9.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.526 -9.936 10.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.197 -9.632 10.413 1.00 0.00 H new ATOM 335 N ARG A 20 -4.786 -5.814 7.554 1.00 0.00 N ATOM 336 CA ARG A 20 -4.364 -5.418 6.233 1.00 0.00 C ATOM 337 C ARG A 20 -5.000 -6.257 5.162 1.00 0.00 C ATOM 338 O ARG A 20 -5.073 -7.485 5.256 1.00 0.00 O ATOM 339 CB ARG A 20 -2.869 -5.477 6.074 1.00 0.00 C ATOM 340 CG ARG A 20 -2.305 -6.889 5.981 1.00 0.00 C ATOM 341 CD ARG A 20 -0.810 -6.914 6.259 1.00 0.00 C ATOM 342 NE ARG A 20 -0.207 -8.196 5.893 1.00 0.00 N ATOM 343 CZ ARG A 20 -0.295 -9.305 6.634 1.00 0.00 C ATOM 344 NH1 ARG A 20 -0.955 -9.298 7.790 1.00 0.00 N ATOM 345 NH2 ARG A 20 0.280 -10.427 6.215 1.00 0.00 N ATOM 0 H ARG A 20 -4.899 -6.820 7.676 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.693 -4.385 6.118 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.589 -4.926 5.176 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.405 -4.968 6.918 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.819 -7.534 6.693 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.498 -7.294 4.987 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.324 -6.113 5.703 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.634 -6.719 7.317 1.00 0.00 H new ATOM 0 HE ARG A 20 0.313 -8.247 5.017 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.400 -8.441 8.118 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.016 -10.150 8.348 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.787 -10.441 5.330 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.215 -11.275 6.778 1.00 0.00 H new ATOM 359 N GLN A 21 -5.453 -5.571 4.140 1.00 0.00 N ATOM 360 CA GLN A 21 -6.086 -6.205 3.018 1.00 0.00 C ATOM 361 C GLN A 21 -5.965 -5.307 1.812 1.00 0.00 C ATOM 362 O GLN A 21 -6.093 -4.097 1.944 1.00 0.00 O ATOM 363 CB GLN A 21 -7.548 -6.445 3.308 1.00 0.00 C ATOM 364 CG GLN A 21 -7.988 -5.938 4.653 1.00 0.00 C ATOM 365 CD GLN A 21 -9.336 -6.452 5.070 1.00 0.00 C ATOM 366 OE1 GLN A 21 -9.454 -7.212 6.031 1.00 0.00 O ATOM 367 NE2 GLN A 21 -10.362 -6.046 4.357 1.00 0.00 N ATOM 0 H GLN A 21 -5.391 -4.556 4.067 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.599 -7.161 2.828 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -8.147 -5.964 2.535 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.750 -7.514 3.249 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.250 -6.226 5.401 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.013 -4.848 4.632 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.217 -5.416 3.568 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.303 -6.361 4.592 1.00 0.00 H new ATOM 376 N PHE A 22 -5.780 -5.867 0.633 1.00 0.00 N ATOM 377 CA PHE A 22 -5.712 -5.040 -0.573 1.00 0.00 C ATOM 378 C PHE A 22 -7.144 -4.676 -1.005 1.00 0.00 C ATOM 379 O PHE A 22 -7.496 -4.749 -2.185 1.00 0.00 O ATOM 380 CB PHE A 22 -5.019 -5.804 -1.696 1.00 0.00 C ATOM 381 CG PHE A 22 -3.577 -6.140 -1.421 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.661 -5.150 -1.103 1.00 0.00 C ATOM 383 CD2 PHE A 22 -3.134 -7.452 -1.480 1.00 0.00 C ATOM 384 CE1 PHE A 22 -1.347 -5.460 -0.853 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.820 -7.764 -1.231 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.930 -6.766 -0.918 1.00 0.00 C ATOM 0 H PHE A 22 -5.675 -6.869 0.477 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.142 -4.135 -0.362 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.566 -6.728 -1.882 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.074 -5.212 -2.610 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.985 -4.121 -1.051 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.831 -8.239 -1.725 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.644 -4.679 -0.606 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.488 -8.790 -1.281 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.104 -7.010 -0.722 1.00 0.00 H new ATOM 396 N GLU A 23 -7.976 -4.365 -0.010 1.00 0.00 N ATOM 397 CA GLU A 23 -9.385 -4.079 -0.198 1.00 0.00 C ATOM 398 C GLU A 23 -9.928 -3.082 0.770 1.00 0.00 C ATOM 399 O GLU A 23 -9.472 -2.994 1.901 1.00 0.00 O ATOM 400 CB GLU A 23 -10.157 -5.363 0.087 1.00 0.00 C ATOM 401 CG GLU A 23 -11.289 -5.188 1.106 1.00 0.00 C ATOM 402 CD GLU A 23 -11.971 -6.493 1.475 1.00 0.00 C ATOM 403 OE1 GLU A 23 -11.265 -7.444 1.876 1.00 0.00 O ATOM 404 OE2 GLU A 23 -13.214 -6.562 1.369 1.00 0.00 O ATOM 0 H GLU A 23 -7.677 -4.306 0.963 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.492 -3.690 -1.211 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.575 -5.740 -0.846 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.463 -6.120 0.454 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.888 -4.728 2.009 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -12.031 -4.500 0.700 1.00 0.00 H new ATOM 411 N ARG A 24 -11.028 -2.482 0.341 1.00 0.00 N ATOM 412 CA ARG A 24 -11.814 -1.634 1.176 1.00 0.00 C ATOM 413 C ARG A 24 -12.898 -2.569 1.715 1.00 0.00 C ATOM 414 O ARG A 24 -13.809 -2.996 1.002 1.00 0.00 O ATOM 415 CB ARG A 24 -12.342 -0.459 0.398 1.00 0.00 C ATOM 416 CG ARG A 24 -13.117 0.485 1.256 1.00 0.00 C ATOM 417 CD ARG A 24 -13.931 1.437 0.413 1.00 0.00 C ATOM 418 NE ARG A 24 -15.076 1.966 1.135 1.00 0.00 N ATOM 419 CZ ARG A 24 -16.237 1.318 1.283 1.00 0.00 C ATOM 420 NH1 ARG A 24 -16.401 0.099 0.773 1.00 0.00 N ATOM 421 NH2 ARG A 24 -17.237 1.887 1.949 1.00 0.00 N ATOM 0 H ARG A 24 -11.390 -2.581 -0.607 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.260 -1.171 1.993 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.510 0.072 -0.063 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.979 -0.818 -0.411 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.777 -0.077 1.917 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.434 1.049 1.891 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.298 2.261 0.085 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.275 0.922 -0.484 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.989 2.891 1.556 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.638 -0.348 0.265 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.290 -0.388 0.891 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.119 2.818 2.348 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.122 1.392 2.061 1.00 0.00 H new ATOM 435 N PRO A 25 -12.707 -2.963 2.974 1.00 0.00 N ATOM 436 CA PRO A 25 -13.531 -3.943 3.689 1.00 0.00 C ATOM 437 C PRO A 25 -15.021 -3.702 3.633 1.00 0.00 C ATOM 438 O PRO A 25 -15.512 -2.571 3.627 1.00 0.00 O ATOM 439 CB PRO A 25 -13.001 -3.934 5.095 1.00 0.00 C ATOM 440 CG PRO A 25 -11.663 -3.290 5.013 1.00 0.00 C ATOM 441 CD PRO A 25 -11.595 -2.490 3.769 1.00 0.00 C ATOM 0 HA PRO A 25 -13.447 -4.918 3.208 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -13.663 -3.379 5.760 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.925 -4.946 5.492 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.497 -2.653 5.881 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.879 -4.047 5.019 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.681 -1.424 3.978 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.646 -2.638 3.253 1.00 0.00 H new ATOM 449 N SER A 26 -15.709 -4.830 3.583 1.00 0.00 N ATOM 450 CA SER A 26 -17.157 -4.913 3.513 1.00 0.00 C ATOM 451 C SER A 26 -17.815 -4.075 4.542 1.00 0.00 C ATOM 452 O SER A 26 -18.862 -3.468 4.307 1.00 0.00 O ATOM 453 CB SER A 26 -17.576 -6.336 3.722 1.00 0.00 C ATOM 454 OG SER A 26 -18.988 -6.475 3.741 1.00 0.00 O ATOM 0 H SER A 26 -15.258 -5.745 3.590 1.00 0.00 H new ATOM 0 HA SER A 26 -17.461 -4.549 2.531 1.00 0.00 H new ATOM 0 HB2 SER A 26 -17.161 -6.957 2.928 1.00 0.00 H new ATOM 0 HB3 SER A 26 -17.163 -6.702 4.662 1.00 0.00 H new ATOM 0 HG SER A 26 -19.222 -7.417 3.878 1.00 0.00 H new ATOM 460 N ASP A 27 -17.168 -4.054 5.670 1.00 0.00 N ATOM 461 CA ASP A 27 -17.615 -3.285 6.801 1.00 0.00 C ATOM 462 C ASP A 27 -18.782 -3.949 7.541 1.00 0.00 C ATOM 463 O ASP A 27 -18.800 -3.883 8.788 1.00 0.00 O ATOM 464 CB ASP A 27 -17.967 -1.916 6.279 1.00 0.00 C ATOM 465 CG ASP A 27 -19.362 -1.436 6.649 1.00 0.00 C ATOM 466 OD1 ASP A 27 -19.530 -0.910 7.769 1.00 0.00 O ATOM 467 OD2 ASP A 27 -20.284 -1.586 5.819 1.00 0.00 O ATOM 468 OXT ASP A 27 -19.668 -4.526 6.872 1.00 0.00 O ATOM 0 H ASP A 27 -16.306 -4.574 5.836 1.00 0.00 H new ATOM 0 HA ASP A 27 -16.826 -3.217 7.550 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -17.238 -1.199 6.657 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -17.875 -1.921 5.193 1.00 0.00 H new ATOM 474 N LYS B 1 -16.659 5.752 3.622 1.00 0.00 N ATOM 475 CA LYS B 1 -15.631 4.715 3.324 1.00 0.00 C ATOM 476 C LYS B 1 -15.614 3.618 4.391 1.00 0.00 C ATOM 477 O LYS B 1 -16.326 3.708 5.393 1.00 0.00 O ATOM 478 CB LYS B 1 -14.256 5.393 3.234 1.00 0.00 C ATOM 479 CG LYS B 1 -13.780 6.010 4.544 1.00 0.00 C ATOM 480 CD LYS B 1 -13.966 7.521 4.553 1.00 0.00 C ATOM 481 CE LYS B 1 -12.880 8.229 3.764 1.00 0.00 C ATOM 482 NZ LYS B 1 -11.523 8.005 4.342 1.00 0.00 N ATOM 0 H1 LYS B 1 -16.620 6.497 2.898 1.00 0.00 H new ATOM 0 H2 LYS B 1 -17.603 5.316 3.620 1.00 0.00 H new ATOM 0 H3 LYS B 1 -16.472 6.168 4.557 1.00 0.00 H new ATOM 0 HA LYS B 1 -15.876 4.239 2.375 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -13.522 4.659 2.903 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -14.296 6.171 2.472 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -14.331 5.570 5.375 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -12.728 5.772 4.698 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -14.941 7.769 4.133 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -13.961 7.881 5.582 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -12.896 7.877 2.732 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -13.090 9.298 3.740 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -10.884 8.765 4.032 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -11.584 8.005 5.380 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -11.154 7.089 4.017 1.00 0.00 H new ATOM 498 N LEU B 2 -14.807 2.578 4.149 1.00 0.00 N ATOM 499 CA LEU B 2 -14.676 1.445 5.049 1.00 0.00 C ATOM 500 C LEU B 2 -14.648 1.819 6.556 1.00 0.00 C ATOM 501 O LEU B 2 -14.469 2.971 6.958 1.00 0.00 O ATOM 502 CB LEU B 2 -13.462 0.599 4.646 1.00 0.00 C ATOM 503 CG LEU B 2 -12.148 1.145 5.100 1.00 0.00 C ATOM 504 CD1 LEU B 2 -11.012 0.471 4.434 1.00 0.00 C ATOM 505 CD2 LEU B 2 -12.083 2.568 4.771 1.00 0.00 C ATOM 0 H LEU B 2 -14.225 2.506 3.314 1.00 0.00 H new ATOM 0 HA LEU B 2 -15.584 0.853 4.938 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -13.584 -0.405 5.052 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -13.446 0.504 3.560 1.00 0.00 H new ATOM 0 HG LEU B 2 -12.074 0.978 6.175 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -10.075 0.898 4.792 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -11.036 -0.594 4.663 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -11.086 0.613 3.356 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -11.126 2.974 5.099 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -12.181 2.697 3.693 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -12.893 3.095 5.275 1.00 0.00 H new ATOM 517 N PRO B 3 -14.850 0.776 7.363 1.00 0.00 N ATOM 518 CA PRO B 3 -14.909 0.776 8.841 1.00 0.00 C ATOM 519 C PRO B 3 -13.792 1.503 9.551 1.00 0.00 C ATOM 520 O PRO B 3 -12.738 1.784 8.989 1.00 0.00 O ATOM 521 CB PRO B 3 -14.821 -0.696 9.195 1.00 0.00 C ATOM 522 CG PRO B 3 -15.344 -1.400 8.001 1.00 0.00 C ATOM 523 CD PRO B 3 -15.038 -0.541 6.821 1.00 0.00 C ATOM 0 HA PRO B 3 -15.809 1.302 9.159 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -13.794 -0.991 9.411 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.412 -0.926 10.081 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.878 -2.380 7.896 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -16.418 -1.565 8.090 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -14.144 -0.886 6.302 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -15.853 -0.558 6.098 1.00 0.00 H new ATOM 531 N PRO B 4 -14.032 1.785 10.835 1.00 0.00 N ATOM 532 CA PRO B 4 -13.093 2.444 11.725 1.00 0.00 C ATOM 533 C PRO B 4 -11.764 1.776 11.772 1.00 0.00 C ATOM 534 O PRO B 4 -11.637 0.575 11.539 1.00 0.00 O ATOM 535 CB PRO B 4 -13.791 2.353 13.037 1.00 0.00 C ATOM 536 CG PRO B 4 -15.183 2.429 12.645 1.00 0.00 C ATOM 537 CD PRO B 4 -15.257 1.467 11.565 1.00 0.00 C ATOM 0 HA PRO B 4 -12.858 3.460 11.409 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -13.564 1.422 13.556 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.511 3.167 13.705 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -15.851 2.169 13.466 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.458 3.431 12.316 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.268 0.439 11.927 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.149 1.599 10.953 1.00 0.00 H new ATOM 545 N GLY B 5 -10.772 2.580 12.053 1.00 0.00 N ATOM 546 CA GLY B 5 -9.434 2.091 12.103 1.00 0.00 C ATOM 547 C GLY B 5 -8.846 1.828 10.721 1.00 0.00 C ATOM 548 O GLY B 5 -7.627 1.862 10.556 1.00 0.00 O ATOM 0 H GLY B 5 -10.873 3.576 12.250 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -8.808 2.813 12.627 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.411 1.169 12.684 1.00 0.00 H new ATOM 552 N TRP B 6 -9.707 1.573 9.719 1.00 0.00 N ATOM 553 CA TRP B 6 -9.251 1.311 8.374 1.00 0.00 C ATOM 554 C TRP B 6 -8.785 2.578 7.702 1.00 0.00 C ATOM 555 O TRP B 6 -9.403 3.637 7.842 1.00 0.00 O ATOM 556 CB TRP B 6 -10.367 0.766 7.498 1.00 0.00 C ATOM 557 CG TRP B 6 -10.585 -0.689 7.525 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.752 -1.269 7.787 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.686 -1.723 7.207 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.623 -2.629 7.807 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.349 -2.939 7.428 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.379 -1.748 6.797 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -9.715 -4.165 7.243 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.762 -2.947 6.599 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.410 -4.130 6.823 1.00 0.00 C ATOM 0 H TRP B 6 -10.720 1.547 9.832 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.442 0.587 8.473 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.297 1.254 7.791 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -10.164 1.059 6.468 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.676 -0.738 7.960 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.352 -3.296 8.061 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.842 -0.825 6.632 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.227 -5.099 7.422 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.738 -2.963 6.257 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -7.882 -5.059 6.665 1.00 0.00 H new ATOM 576 N GLU B 7 -7.743 2.445 6.916 1.00 0.00 N ATOM 577 CA GLU B 7 -7.235 3.556 6.146 1.00 0.00 C ATOM 578 C GLU B 7 -6.490 3.035 4.947 1.00 0.00 C ATOM 579 O GLU B 7 -5.382 2.513 5.068 1.00 0.00 O ATOM 580 CB GLU B 7 -6.328 4.480 6.953 1.00 0.00 C ATOM 581 CG GLU B 7 -6.628 4.526 8.446 1.00 0.00 C ATOM 582 CD GLU B 7 -5.509 5.164 9.246 1.00 0.00 C ATOM 583 OE1 GLU B 7 -5.518 6.405 9.396 1.00 0.00 O ATOM 584 OE2 GLU B 7 -4.623 4.424 9.724 1.00 0.00 O ATOM 0 H GLU B 7 -7.228 1.573 6.792 1.00 0.00 H new ATOM 0 HA GLU B 7 -8.095 4.150 5.837 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -5.294 4.163 6.814 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -6.409 5.489 6.549 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -7.550 5.083 8.611 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -6.798 3.513 8.810 1.00 0.00 H new ATOM 591 N LYS B 8 -7.118 3.169 3.794 1.00 0.00 N ATOM 592 CA LYS B 8 -6.522 2.700 2.550 1.00 0.00 C ATOM 593 C LYS B 8 -5.073 3.214 2.456 1.00 0.00 C ATOM 594 O LYS B 8 -4.835 4.416 2.590 1.00 0.00 O ATOM 595 CB LYS B 8 -7.311 3.217 1.317 1.00 0.00 C ATOM 596 CG LYS B 8 -7.021 2.426 0.044 1.00 0.00 C ATOM 597 CD LYS B 8 -7.814 2.958 -1.140 1.00 0.00 C ATOM 598 CE LYS B 8 -7.217 2.499 -2.461 1.00 0.00 C ATOM 599 NZ LYS B 8 -8.225 2.503 -3.559 1.00 0.00 N ATOM 0 H LYS B 8 -8.038 3.597 3.689 1.00 0.00 H new ATOM 0 HA LYS B 8 -6.548 1.610 2.552 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -8.379 3.170 1.531 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -7.065 4.266 1.150 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -5.955 2.474 -0.180 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -7.266 1.376 0.204 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -8.847 2.619 -1.069 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -7.833 4.047 -1.107 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -6.386 3.151 -2.729 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -6.810 1.494 -2.346 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -7.778 2.184 -4.442 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -9.006 1.862 -3.315 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -8.595 3.466 -3.687 1.00 0.00 H new ATOM 613 N ARG B 9 -4.116 2.315 2.233 1.00 0.00 N ATOM 614 CA ARG B 9 -2.704 2.707 2.132 1.00 0.00 C ATOM 615 C ARG B 9 -2.101 2.226 0.819 1.00 0.00 C ATOM 616 O ARG B 9 -2.530 1.210 0.280 1.00 0.00 O ATOM 617 CB ARG B 9 -1.894 2.133 3.301 1.00 0.00 C ATOM 618 CG ARG B 9 -2.586 2.245 4.651 1.00 0.00 C ATOM 619 CD ARG B 9 -1.587 2.205 5.797 1.00 0.00 C ATOM 620 NE ARG B 9 -0.589 3.217 5.693 1.00 0.00 N ATOM 621 CZ ARG B 9 -0.751 4.455 6.105 1.00 0.00 C ATOM 622 NH1 ARG B 9 -1.943 4.933 6.457 1.00 0.00 N ATOM 623 NH2 ARG B 9 0.305 5.198 6.151 1.00 0.00 N ATOM 0 H ARG B 9 -4.287 1.316 2.119 1.00 0.00 H new ATOM 0 HA ARG B 9 -2.662 3.796 2.168 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.681 1.083 3.100 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.935 2.649 3.352 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -3.153 3.175 4.694 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -3.301 1.430 4.763 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -2.119 2.321 6.741 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -1.106 1.227 5.820 1.00 0.00 H new ATOM 0 HE ARG B 9 0.306 2.965 5.273 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -2.767 4.333 6.412 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -2.032 5.899 6.772 1.00 0.00 H new ATOM 0 HH21 ARG B 9 1.210 4.816 5.875 1.00 0.00 H new ATOM 0 HH22 ARG B 9 0.234 6.166 6.464 1.00 0.00 H new ATOM 637 N CYS B 10 -1.096 2.949 0.312 1.00 0.00 N ATOM 638 CA CYS B 10 -0.441 2.557 -0.939 1.00 0.00 C ATOM 639 C CYS B 10 1.059 2.817 -0.909 1.00 0.00 C ATOM 640 O CYS B 10 1.500 3.964 -0.985 1.00 0.00 O ATOM 641 CB CYS B 10 -1.055 3.269 -2.153 1.00 0.00 C ATOM 642 SG CYS B 10 -2.877 3.310 -2.171 1.00 0.00 S ATOM 0 H CYS B 10 -0.724 3.796 0.741 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.606 1.484 -1.037 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -0.682 4.293 -2.184 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.707 2.776 -3.061 1.00 0.00 H new ATOM 0 HG CYS B 10 -3.321 2.463 -3.051 1.00 0.00 H new ATOM 647 N PHE B 11 1.839 1.736 -0.835 1.00 0.00 N ATOM 648 CA PHE B 11 3.293 1.839 -0.841 1.00 0.00 C ATOM 649 C PHE B 11 3.860 1.182 -2.100 1.00 0.00 C ATOM 650 O PHE B 11 3.458 0.077 -2.471 1.00 0.00 O ATOM 651 CB PHE B 11 3.921 1.188 0.410 1.00 0.00 C ATOM 652 CG PHE B 11 3.880 -0.314 0.413 1.00 0.00 C ATOM 653 CD1 PHE B 11 4.836 -1.043 -0.292 1.00 0.00 C ATOM 654 CD2 PHE B 11 2.903 -1.002 1.124 1.00 0.00 C ATOM 655 CE1 PHE B 11 4.816 -2.431 -0.287 1.00 0.00 C ATOM 656 CE2 PHE B 11 2.879 -2.392 1.135 1.00 0.00 C ATOM 657 CZ PHE B 11 3.837 -3.106 0.428 1.00 0.00 C ATOM 0 H PHE B 11 1.485 0.782 -0.770 1.00 0.00 H new ATOM 0 HA PHE B 11 3.546 2.899 -0.831 1.00 0.00 H new ATOM 0 HB2 PHE B 11 4.959 1.511 0.491 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.402 1.556 1.295 1.00 0.00 H new ATOM 0 HD1 PHE B 11 5.601 -0.522 -0.849 1.00 0.00 H new ATOM 0 HD2 PHE B 11 2.155 -0.451 1.674 1.00 0.00 H new ATOM 0 HE1 PHE B 11 5.561 -2.985 -0.839 1.00 0.00 H new ATOM 0 HE2 PHE B 11 2.116 -2.915 1.693 1.00 0.00 H new ATOM 0 HZ PHE B 11 3.820 -4.186 0.435 1.00 0.00 H new ATOM 667 N TYR B 12 4.814 1.850 -2.731 1.00 0.00 N ATOM 668 CA TYR B 12 5.471 1.320 -3.913 1.00 0.00 C ATOM 669 C TYR B 12 6.467 0.264 -3.472 1.00 0.00 C ATOM 670 O TYR B 12 7.102 0.420 -2.430 1.00 0.00 O ATOM 671 CB TYR B 12 6.208 2.427 -4.675 1.00 0.00 C ATOM 672 CG TYR B 12 5.365 3.011 -5.786 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.325 2.409 -7.026 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.619 4.175 -5.610 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.594 2.928 -8.057 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.868 4.710 -6.631 1.00 0.00 C ATOM 677 CZ TYR B 12 3.855 4.085 -7.867 1.00 0.00 C ATOM 678 OH TYR B 12 3.116 4.608 -8.901 1.00 0.00 O ATOM 0 H TYR B 12 5.151 2.767 -2.440 1.00 0.00 H new ATOM 0 HA TYR B 12 4.721 0.892 -4.578 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.490 3.218 -3.981 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.131 2.026 -5.094 1.00 0.00 H new ATOM 0 HD1 TYR B 12 5.888 1.501 -7.187 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.631 4.669 -4.649 1.00 0.00 H new ATOM 0 HE1 TYR B 12 4.592 2.437 -9.019 1.00 0.00 H new ATOM 0 HE2 TYR B 12 3.293 5.610 -6.470 1.00 0.00 H new ATOM 0 HH TYR B 12 2.203 4.785 -8.593 1.00 0.00 H new ATOM 688 N PHE B 13 6.620 -0.797 -4.250 1.00 0.00 N ATOM 689 CA PHE B 13 7.584 -1.841 -3.903 1.00 0.00 C ATOM 690 C PHE B 13 8.445 -2.171 -5.095 1.00 0.00 C ATOM 691 O PHE B 13 7.959 -2.692 -6.101 1.00 0.00 O ATOM 692 CB PHE B 13 6.905 -3.112 -3.426 1.00 0.00 C ATOM 693 CG PHE B 13 7.843 -3.994 -2.655 1.00 0.00 C ATOM 694 CD1 PHE B 13 7.988 -3.818 -1.290 1.00 0.00 C ATOM 695 CD2 PHE B 13 8.581 -5.002 -3.285 1.00 0.00 C ATOM 696 CE1 PHE B 13 8.832 -4.626 -0.555 1.00 0.00 C ATOM 697 CE2 PHE B 13 9.429 -5.817 -2.561 1.00 0.00 C ATOM 698 CZ PHE B 13 9.553 -5.637 -1.187 1.00 0.00 C ATOM 0 H PHE B 13 6.101 -0.961 -5.113 1.00 0.00 H new ATOM 0 HA PHE B 13 8.194 -1.450 -3.089 1.00 0.00 H new ATOM 0 HB2 PHE B 13 6.052 -2.854 -2.799 1.00 0.00 H new ATOM 0 HB3 PHE B 13 6.516 -3.659 -4.284 1.00 0.00 H new ATOM 0 HD1 PHE B 13 7.433 -3.037 -0.792 1.00 0.00 H new ATOM 0 HD2 PHE B 13 8.486 -5.145 -4.351 1.00 0.00 H new ATOM 0 HE1 PHE B 13 8.933 -4.475 0.510 1.00 0.00 H new ATOM 0 HE2 PHE B 13 9.994 -6.591 -3.059 1.00 0.00 H new ATOM 0 HZ PHE B 13 10.205 -6.278 -0.613 1.00 0.00 H new ATOM 708 N ASN B 14 9.729 -1.895 -4.968 1.00 0.00 N ATOM 709 CA ASN B 14 10.655 -2.192 -6.022 1.00 0.00 C ATOM 710 C ASN B 14 11.308 -3.508 -5.719 1.00 0.00 C ATOM 711 O ASN B 14 12.358 -3.531 -5.102 1.00 0.00 O ATOM 712 CB ASN B 14 11.743 -1.129 -6.193 1.00 0.00 C ATOM 713 CG ASN B 14 12.277 -0.559 -4.909 1.00 0.00 C ATOM 714 OD1 ASN B 14 11.761 -0.834 -3.845 1.00 0.00 O ATOM 715 ND2 ASN B 14 13.314 0.265 -5.019 1.00 0.00 N ATOM 0 H ASN B 14 10.146 -1.466 -4.142 1.00 0.00 H new ATOM 0 HA ASN B 14 10.090 -2.219 -6.954 1.00 0.00 H new ATOM 0 HB2 ASN B 14 12.571 -1.564 -6.753 1.00 0.00 H new ATOM 0 HB3 ASN B 14 11.343 -0.314 -6.797 1.00 0.00 H new ATOM 0 HD21 ASN B 14 13.712 0.698 -4.186 1.00 0.00 H new ATOM 0 HD22 ASN B 14 13.712 0.464 -5.937 1.00 0.00 H new ATOM 722 N ARG B 15 10.676 -4.599 -6.118 1.00 0.00 N ATOM 723 CA ARG B 15 11.204 -5.919 -5.839 1.00 0.00 C ATOM 724 C ARG B 15 12.684 -6.066 -6.240 1.00 0.00 C ATOM 725 O ARG B 15 13.345 -7.001 -5.783 1.00 0.00 O ATOM 726 CB ARG B 15 10.303 -6.993 -6.452 1.00 0.00 C ATOM 727 CG ARG B 15 10.966 -8.344 -6.627 1.00 0.00 C ATOM 728 CD ARG B 15 10.034 -9.480 -6.226 1.00 0.00 C ATOM 729 NE ARG B 15 9.697 -9.435 -4.801 1.00 0.00 N ATOM 730 CZ ARG B 15 10.535 -9.782 -3.819 1.00 0.00 C ATOM 731 NH1 ARG B 15 11.763 -10.216 -4.097 1.00 0.00 N ATOM 732 NH2 ARG B 15 10.142 -9.695 -2.553 1.00 0.00 N ATOM 0 H ARG B 15 9.797 -4.594 -6.636 1.00 0.00 H new ATOM 0 HA ARG B 15 11.195 -6.063 -4.759 1.00 0.00 H new ATOM 0 HB2 ARG B 15 9.422 -7.114 -5.821 1.00 0.00 H new ATOM 0 HB3 ARG B 15 9.954 -6.645 -7.424 1.00 0.00 H new ATOM 0 HG2 ARG B 15 11.268 -8.470 -7.667 1.00 0.00 H new ATOM 0 HG3 ARG B 15 11.873 -8.386 -6.024 1.00 0.00 H new ATOM 0 HD2 ARG B 15 9.120 -9.425 -6.817 1.00 0.00 H new ATOM 0 HD3 ARG B 15 10.506 -10.435 -6.457 1.00 0.00 H new ATOM 0 HE ARG B 15 8.763 -9.119 -4.541 1.00 0.00 H new ATOM 0 HH11 ARG B 15 12.072 -10.286 -5.067 1.00 0.00 H new ATOM 0 HH12 ARG B 15 12.395 -10.478 -3.340 1.00 0.00 H new ATOM 0 HH21 ARG B 15 9.203 -9.364 -2.332 1.00 0.00 H new ATOM 0 HH22 ARG B 15 10.779 -9.959 -1.802 1.00 0.00 H new ATOM 746 N ILE B 16 13.249 -5.114 -7.014 1.00 0.00 N ATOM 747 CA ILE B 16 14.627 -5.160 -7.336 1.00 0.00 C ATOM 748 C ILE B 16 15.418 -4.956 -6.072 1.00 0.00 C ATOM 749 O ILE B 16 16.271 -5.759 -5.690 1.00 0.00 O ATOM 750 CB ILE B 16 14.970 -4.057 -8.287 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.447 -4.363 -9.684 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.454 -3.916 -8.256 1.00 0.00 C ATOM 753 CD1 ILE B 16 13.697 -5.671 -9.865 1.00 0.00 C ATOM 0 H ILE B 16 12.745 -4.321 -7.410 1.00 0.00 H new ATOM 0 HA ILE B 16 14.859 -6.121 -7.794 1.00 0.00 H new ATOM 0 HB ILE B 16 14.499 -3.118 -7.996 1.00 0.00 H new ATOM 0 HG12 ILE B 16 13.787 -3.549 -9.985 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.293 -4.359 -10.371 1.00 0.00 H new ATOM 0 HG21 ILE B 16 16.758 -3.120 -8.936 1.00 0.00 H new ATOM 0 HG22 ILE B 16 16.775 -3.671 -7.244 1.00 0.00 H new ATOM 0 HG23 ILE B 16 16.915 -4.854 -8.566 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.379 -5.767 -10.903 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.351 -6.504 -9.607 1.00 0.00 H new ATOM 0 HD13 ILE B 16 12.822 -5.682 -9.215 1.00 0.00 H new ATOM 765 N THR B 17 15.067 -3.864 -5.419 1.00 0.00 N ATOM 766 CA THR B 17 15.649 -3.479 -4.171 1.00 0.00 C ATOM 767 C THR B 17 14.671 -3.783 -3.067 1.00 0.00 C ATOM 768 O THR B 17 14.778 -3.256 -1.958 1.00 0.00 O ATOM 769 CB THR B 17 16.036 -2.014 -4.241 1.00 0.00 C ATOM 770 OG1 THR B 17 14.984 -1.172 -3.815 1.00 0.00 O ATOM 771 CG2 THR B 17 16.445 -1.654 -5.649 1.00 0.00 C ATOM 0 H THR B 17 14.356 -3.216 -5.757 1.00 0.00 H new ATOM 0 HA THR B 17 16.559 -4.041 -3.960 1.00 0.00 H new ATOM 0 HB THR B 17 16.878 -1.862 -3.565 1.00 0.00 H new ATOM 0 HG1 THR B 17 15.334 -0.273 -3.643 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.721 -0.600 -5.690 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.297 -2.264 -5.948 1.00 0.00 H new ATOM 0 HG23 THR B 17 15.612 -1.837 -6.328 1.00 0.00 H new ATOM 779 N GLY B 18 13.682 -4.615 -3.444 1.00 0.00 N ATOM 780 CA GLY B 18 12.575 -4.980 -2.584 1.00 0.00 C ATOM 781 C GLY B 18 12.240 -3.882 -1.607 1.00 0.00 C ATOM 782 O GLY B 18 11.839 -4.144 -0.473 1.00 0.00 O ATOM 0 H GLY B 18 13.642 -5.049 -4.366 1.00 0.00 H new ATOM 0 HA2 GLY B 18 11.700 -5.204 -3.194 1.00 0.00 H new ATOM 0 HA3 GLY B 18 12.824 -5.890 -2.037 1.00 0.00 H new ATOM 786 N LYS B 19 12.449 -2.638 -2.046 1.00 0.00 N ATOM 787 CA LYS B 19 12.208 -1.494 -1.208 1.00 0.00 C ATOM 788 C LYS B 19 10.770 -1.047 -1.230 1.00 0.00 C ATOM 789 O LYS B 19 10.019 -1.343 -2.156 1.00 0.00 O ATOM 790 CB LYS B 19 13.085 -0.356 -1.642 1.00 0.00 C ATOM 791 CG LYS B 19 14.367 -0.312 -0.892 1.00 0.00 C ATOM 792 CD LYS B 19 15.080 1.021 -1.058 1.00 0.00 C ATOM 793 CE LYS B 19 15.952 1.340 0.147 1.00 0.00 C ATOM 794 NZ LYS B 19 16.961 2.393 -0.157 1.00 0.00 N ATOM 0 H LYS B 19 12.786 -2.412 -2.982 1.00 0.00 H new ATOM 0 HA LYS B 19 12.442 -1.793 -0.186 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.294 -0.447 -2.708 1.00 0.00 H new ATOM 0 HB3 LYS B 19 12.552 0.584 -1.501 1.00 0.00 H new ATOM 0 HG2 LYS B 19 14.174 -0.490 0.166 1.00 0.00 H new ATOM 0 HG3 LYS B 19 15.017 -1.116 -1.238 1.00 0.00 H new ATOM 0 HD2 LYS B 19 15.695 0.996 -1.957 1.00 0.00 H new ATOM 0 HD3 LYS B 19 14.345 1.814 -1.196 1.00 0.00 H new ATOM 0 HE2 LYS B 19 15.322 1.669 0.973 1.00 0.00 H new ATOM 0 HE3 LYS B 19 16.461 0.434 0.476 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 17.534 2.580 0.691 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 17.579 2.069 -0.928 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 16.475 3.266 -0.446 1.00 0.00 H new ATOM 808 N ARG B 20 10.401 -0.317 -0.199 1.00 0.00 N ATOM 809 CA ARG B 20 9.059 0.201 -0.098 1.00 0.00 C ATOM 810 C ARG B 20 9.029 1.668 0.240 1.00 0.00 C ATOM 811 O ARG B 20 9.790 2.156 1.079 1.00 0.00 O ATOM 812 CB ARG B 20 8.251 -0.560 0.924 1.00 0.00 C ATOM 813 CG ARG B 20 8.688 -0.333 2.366 1.00 0.00 C ATOM 814 CD ARG B 20 9.304 -1.587 2.966 1.00 0.00 C ATOM 815 NE ARG B 20 10.342 -1.275 3.950 1.00 0.00 N ATOM 816 CZ ARG B 20 11.260 -2.149 4.372 1.00 0.00 C ATOM 817 NH1 ARG B 20 11.274 -3.395 3.904 1.00 0.00 N ATOM 818 NH2 ARG B 20 12.168 -1.774 5.268 1.00 0.00 N ATOM 0 H ARG B 20 11.013 -0.071 0.579 1.00 0.00 H new ATOM 0 HA ARG B 20 8.614 0.070 -1.084 1.00 0.00 H new ATOM 0 HB2 ARG B 20 7.203 -0.276 0.826 1.00 0.00 H new ATOM 0 HB3 ARG B 20 8.315 -1.625 0.701 1.00 0.00 H new ATOM 0 HG2 ARG B 20 9.410 0.482 2.404 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.829 -0.027 2.963 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.524 -2.183 3.440 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.731 -2.197 2.170 1.00 0.00 H new ATOM 0 HE ARG B 20 10.366 -0.332 4.337 1.00 0.00 H new ATOM 0 HH11 ARG B 20 10.580 -3.690 3.217 1.00 0.00 H new ATOM 0 HH12 ARG B 20 11.979 -4.055 4.232 1.00 0.00 H new ATOM 0 HH21 ARG B 20 12.163 -0.821 5.631 1.00 0.00 H new ATOM 0 HH22 ARG B 20 12.870 -2.439 5.592 1.00 0.00 H new ATOM 832 N GLN B 21 8.128 2.360 -0.425 1.00 0.00 N ATOM 833 CA GLN B 21 7.951 3.773 -0.222 1.00 0.00 C ATOM 834 C GLN B 21 6.535 4.160 -0.584 1.00 0.00 C ATOM 835 O GLN B 21 5.990 3.638 -1.546 1.00 0.00 O ATOM 836 CB GLN B 21 8.906 4.555 -1.091 1.00 0.00 C ATOM 837 CG GLN B 21 9.752 3.693 -1.984 1.00 0.00 C ATOM 838 CD GLN B 21 10.904 4.432 -2.604 1.00 0.00 C ATOM 839 OE1 GLN B 21 12.066 4.156 -2.308 1.00 0.00 O ATOM 840 NE2 GLN B 21 10.596 5.374 -3.466 1.00 0.00 N ATOM 0 H GLN B 21 7.501 1.955 -1.120 1.00 0.00 H new ATOM 0 HA GLN B 21 8.149 4.001 0.825 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.336 5.252 -1.706 1.00 0.00 H new ATOM 0 HB3 GLN B 21 9.558 5.152 -0.453 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.137 2.852 -1.407 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.127 3.278 -2.775 1.00 0.00 H new ATOM 0 HE21 GLN B 21 9.618 5.569 -3.681 1.00 0.00 H new ATOM 0 HE22 GLN B 21 11.335 5.911 -3.920 1.00 0.00 H new ATOM 849 N PHE B 22 5.949 5.104 0.129 1.00 0.00 N ATOM 850 CA PHE B 22 4.599 5.562 -0.210 1.00 0.00 C ATOM 851 C PHE B 22 4.691 6.565 -1.374 1.00 0.00 C ATOM 852 O PHE B 22 4.052 7.619 -1.365 1.00 0.00 O ATOM 853 CB PHE B 22 3.960 6.235 0.998 1.00 0.00 C ATOM 854 CG PHE B 22 3.579 5.279 2.095 1.00 0.00 C ATOM 855 CD1 PHE B 22 2.525 4.387 1.924 1.00 0.00 C ATOM 856 CD2 PHE B 22 4.272 5.265 3.304 1.00 0.00 C ATOM 857 CE1 PHE B 22 2.171 3.505 2.927 1.00 0.00 C ATOM 858 CE2 PHE B 22 3.921 4.385 4.310 1.00 0.00 C ATOM 859 CZ PHE B 22 2.871 3.507 4.118 1.00 0.00 C ATOM 0 H PHE B 22 6.371 5.567 0.934 1.00 0.00 H new ATOM 0 HA PHE B 22 3.986 4.710 -0.503 1.00 0.00 H new ATOM 0 HB2 PHE B 22 4.653 6.975 1.398 1.00 0.00 H new ATOM 0 HB3 PHE B 22 3.070 6.774 0.673 1.00 0.00 H new ATOM 0 HD1 PHE B 22 1.976 4.384 0.994 1.00 0.00 H new ATOM 0 HD2 PHE B 22 5.093 5.950 3.457 1.00 0.00 H new ATOM 0 HE1 PHE B 22 1.351 2.817 2.781 1.00 0.00 H new ATOM 0 HE2 PHE B 22 4.465 4.383 5.243 1.00 0.00 H new ATOM 0 HZ PHE B 22 2.596 2.819 4.903 1.00 0.00 H new ATOM 869 N GLU B 23 5.563 6.244 -2.331 1.00 0.00 N ATOM 870 CA GLU B 23 5.860 7.094 -3.467 1.00 0.00 C ATOM 871 C GLU B 23 6.201 6.339 -4.706 1.00 0.00 C ATOM 872 O GLU B 23 6.744 5.245 -4.641 1.00 0.00 O ATOM 873 CB GLU B 23 7.116 7.888 -3.129 1.00 0.00 C ATOM 874 CG GLU B 23 8.218 7.784 -4.190 1.00 0.00 C ATOM 875 CD GLU B 23 9.506 8.477 -3.785 1.00 0.00 C ATOM 876 OE1 GLU B 23 10.009 8.202 -2.674 1.00 0.00 O ATOM 877 OE2 GLU B 23 10.015 9.293 -4.582 1.00 0.00 O ATOM 0 H GLU B 23 6.088 5.369 -2.331 1.00 0.00 H new ATOM 0 HA GLU B 23 4.969 7.695 -3.650 1.00 0.00 H new ATOM 0 HB2 GLU B 23 6.848 8.936 -2.999 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.509 7.539 -2.174 1.00 0.00 H new ATOM 0 HG2 GLU B 23 8.425 6.732 -4.387 1.00 0.00 H new ATOM 0 HG3 GLU B 23 7.857 8.218 -5.123 1.00 0.00 H new ATOM 884 N ARG B 24 6.028 7.045 -5.815 1.00 0.00 N ATOM 885 CA ARG B 24 6.459 6.584 -7.094 1.00 0.00 C ATOM 886 C ARG B 24 7.830 7.237 -7.280 1.00 0.00 C ATOM 887 O ARG B 24 7.957 8.441 -7.513 1.00 0.00 O ATOM 888 CB ARG B 24 5.459 6.945 -8.162 1.00 0.00 C ATOM 889 CG ARG B 24 5.880 6.457 -9.512 1.00 0.00 C ATOM 890 CD ARG B 24 5.211 7.251 -10.620 1.00 0.00 C ATOM 891 NE ARG B 24 4.204 6.485 -11.348 1.00 0.00 N ATOM 892 CZ ARG B 24 2.906 6.448 -11.032 1.00 0.00 C ATOM 893 NH1 ARG B 24 2.442 7.125 -9.983 1.00 0.00 N ATOM 894 NH2 ARG B 24 2.067 5.732 -11.773 1.00 0.00 N ATOM 0 H ARG B 24 5.578 7.960 -5.835 1.00 0.00 H new ATOM 0 HA ARG B 24 6.535 5.499 -7.167 1.00 0.00 H new ATOM 0 HB2 ARG B 24 4.488 6.519 -7.909 1.00 0.00 H new ATOM 0 HB3 ARG B 24 5.334 8.027 -8.191 1.00 0.00 H new ATOM 0 HG2 ARG B 24 6.963 6.536 -9.608 1.00 0.00 H new ATOM 0 HG3 ARG B 24 5.627 5.402 -9.615 1.00 0.00 H new ATOM 0 HD2 ARG B 24 4.744 8.138 -10.192 1.00 0.00 H new ATOM 0 HD3 ARG B 24 5.971 7.597 -11.320 1.00 0.00 H new ATOM 0 HE ARG B 24 4.512 5.940 -12.153 1.00 0.00 H new ATOM 0 HH11 ARG B 24 3.079 7.679 -9.411 1.00 0.00 H new ATOM 0 HH12 ARG B 24 1.449 7.089 -9.751 1.00 0.00 H new ATOM 0 HH21 ARG B 24 2.414 5.213 -12.580 1.00 0.00 H new ATOM 0 HH22 ARG B 24 1.076 5.701 -11.535 1.00 0.00 H new ATOM 908 N PRO B 25 8.859 6.419 -7.065 1.00 0.00 N ATOM 909 CA PRO B 25 10.275 6.808 -7.074 1.00 0.00 C ATOM 910 C PRO B 25 10.708 7.641 -8.258 1.00 0.00 C ATOM 911 O PRO B 25 10.130 7.586 -9.345 1.00 0.00 O ATOM 912 CB PRO B 25 11.020 5.502 -6.972 1.00 0.00 C ATOM 913 CG PRO B 25 10.033 4.535 -6.420 1.00 0.00 C ATOM 914 CD PRO B 25 8.674 5.021 -6.742 1.00 0.00 C ATOM 0 HA PRO B 25 10.489 7.484 -6.247 1.00 0.00 H new ATOM 0 HB2 PRO B 25 11.385 5.179 -7.947 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.889 5.594 -6.320 1.00 0.00 H new ATOM 0 HG2 PRO B 25 10.193 3.545 -6.847 1.00 0.00 H new ATOM 0 HG3 PRO B 25 10.157 4.441 -5.341 1.00 0.00 H new ATOM 0 HD2 PRO B 25 8.244 4.473 -7.581 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.996 4.895 -5.898 1.00 0.00 H new ATOM 922 N SER B 26 11.731 8.440 -7.973 1.00 0.00 N ATOM 923 CA SER B 26 12.346 9.381 -8.906 1.00 0.00 C ATOM 924 C SER B 26 12.273 8.938 -10.323 1.00 0.00 C ATOM 925 O SER B 26 11.957 9.717 -11.225 1.00 0.00 O ATOM 926 CB SER B 26 13.788 9.584 -8.533 1.00 0.00 C ATOM 927 OG SER B 26 14.457 10.428 -9.457 1.00 0.00 O ATOM 0 H SER B 26 12.171 8.451 -7.053 1.00 0.00 H new ATOM 0 HA SER B 26 11.782 10.311 -8.829 1.00 0.00 H new ATOM 0 HB2 SER B 26 13.848 10.018 -7.535 1.00 0.00 H new ATOM 0 HB3 SER B 26 14.292 8.619 -8.491 1.00 0.00 H new ATOM 0 HG SER B 26 15.391 10.539 -9.182 1.00 0.00 H new ATOM 933 N ASP B 27 12.541 7.678 -10.486 1.00 0.00 N ATOM 934 CA ASP B 27 12.489 7.048 -11.778 1.00 0.00 C ATOM 935 C ASP B 27 13.632 7.482 -12.707 1.00 0.00 C ATOM 936 O ASP B 27 14.107 6.629 -13.486 1.00 0.00 O ATOM 937 CB ASP B 27 11.131 7.364 -12.343 1.00 0.00 C ATOM 938 CG ASP B 27 11.143 7.866 -13.777 1.00 0.00 C ATOM 939 OD1 ASP B 27 11.115 7.024 -14.699 1.00 0.00 O ATOM 940 OD2 ASP B 27 11.179 9.098 -13.976 1.00 0.00 O ATOM 941 OXT ASP B 27 14.042 8.662 -12.652 1.00 0.00 O ATOM 0 H ASP B 27 12.804 7.051 -9.725 1.00 0.00 H new ATOM 0 HA ASP B 27 12.630 5.971 -11.683 1.00 0.00 H new ATOM 0 HB2 ASP B 27 10.513 6.468 -12.291 1.00 0.00 H new ATOM 0 HB3 ASP B 27 10.656 8.116 -11.713 1.00 0.00 H new