USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 313 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 CYS SG : rot 174:sc= -0.176 USER MOD Set 1.2: A 11 CYS SG : rot 151:sc= -2.2 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.51 X(o=-11,f=-11!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.13 K(o=-11,f=-21!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 68:sc= 0.637 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0143 USER MOD Single : A 12 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0438) USER MOD Single : A 17 SER OG : rot 37:sc= 0.121 USER MOD Single : A 19 GLN : amide:sc= -0.0271 X(o=-0.027,f=-0.011) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.392 -0.486 -5.026 1.00 0.00 C HETATM 2 O ACE A 0 6.327 -1.054 -5.304 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.454 1.016 -4.860 1.00 0.00 C HETATM 0 H1 ACE A 0 7.793 1.257 -3.852 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.151 1.434 -5.587 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.463 1.441 -5.021 1.00 0.00 H new ATOM 7 N TRP A 1 8.485 -1.202 -4.872 1.00 0.00 N ATOM 8 CA TRP A 1 8.291 -2.172 -3.772 1.00 0.00 C ATOM 9 C TRP A 1 9.246 -3.394 -3.793 1.00 0.00 C ATOM 10 O TRP A 1 9.602 -3.878 -4.873 1.00 0.00 O ATOM 11 CB TRP A 1 6.818 -2.616 -3.724 1.00 0.00 C ATOM 12 CG TRP A 1 6.281 -3.192 -5.040 1.00 0.00 C ATOM 13 CD1 TRP A 1 5.674 -2.503 -6.006 1.00 0.00 C ATOM 14 CD2 TRP A 1 6.268 -4.526 -5.417 1.00 0.00 C ATOM 15 NE1 TRP A 1 5.283 -3.337 -6.970 1.00 0.00 N ATOM 16 CE2 TRP A 1 5.624 -4.583 -6.642 1.00 0.00 C ATOM 17 CE3 TRP A 1 6.704 -5.692 -4.801 1.00 0.00 C ATOM 18 CZ2 TRP A 1 5.412 -5.807 -7.258 1.00 0.00 C ATOM 19 CZ3 TRP A 1 6.498 -6.918 -5.418 1.00 0.00 C ATOM 20 CH2 TRP A 1 5.850 -6.977 -6.647 1.00 0.00 C ATOM 0 H TRP A 1 9.371 -1.169 -5.377 1.00 0.00 H new ATOM 0 HA TRP A 1 8.556 -1.642 -2.857 1.00 0.00 H new ATOM 0 HB2 TRP A 1 6.704 -3.366 -2.941 1.00 0.00 H new ATOM 0 HB3 TRP A 1 6.204 -1.762 -3.439 1.00 0.00 H new ATOM 0 HD1 TRP A 1 5.522 -1.434 -6.008 1.00 0.00 H new ATOM 0 HE1 TRP A 1 4.799 -3.064 -7.825 1.00 0.00 H new ATOM 0 HE3 TRP A 1 7.202 -5.645 -3.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.907 -5.852 -8.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 6.841 -7.826 -4.944 1.00 0.00 H new ATOM 0 HH2 TRP A 1 5.687 -7.931 -7.127 1.00 0.00 H new ATOM 31 N PRO A 2 9.742 -3.827 -2.621 1.00 0.00 N ATOM 32 CA PRO A 2 10.698 -4.947 -2.521 1.00 0.00 C ATOM 33 C PRO A 2 10.082 -6.307 -2.906 1.00 0.00 C ATOM 34 O PRO A 2 8.927 -6.562 -2.569 1.00 0.00 O ATOM 35 CB PRO A 2 11.186 -4.916 -1.069 1.00 0.00 C ATOM 36 CG PRO A 2 10.015 -4.301 -0.303 1.00 0.00 C ATOM 37 CD PRO A 2 9.452 -3.271 -1.282 1.00 0.00 C ATOM 0 HA PRO A 2 11.518 -4.831 -3.230 1.00 0.00 H new ATOM 0 HB2 PRO A 2 11.421 -5.916 -0.705 1.00 0.00 H new ATOM 0 HB3 PRO A 2 12.091 -4.318 -0.964 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.270 -5.051 -0.037 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.343 -3.835 0.626 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.381 -3.130 -1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.923 -2.298 -1.147 1.00 0.00 H new ATOM 45 N PRO A 3 10.864 -7.201 -3.533 1.00 0.00 N ATOM 46 CA PRO A 3 10.420 -8.573 -3.873 1.00 0.00 C ATOM 47 C PRO A 3 10.049 -9.442 -2.659 1.00 0.00 C ATOM 48 O PRO A 3 9.379 -10.463 -2.803 1.00 0.00 O ATOM 49 CB PRO A 3 11.570 -9.172 -4.689 1.00 0.00 C ATOM 50 CG PRO A 3 12.799 -8.406 -4.200 1.00 0.00 C ATOM 51 CD PRO A 3 12.262 -6.993 -3.965 1.00 0.00 C ATOM 0 HA PRO A 3 9.486 -8.539 -4.434 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.670 -10.243 -4.514 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.414 -9.037 -5.759 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.206 -8.839 -3.286 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.599 -8.414 -4.940 1.00 0.00 H new ATOM 0 HD2 PRO A 3 12.840 -6.469 -3.204 1.00 0.00 H new ATOM 0 HD3 PRO A 3 12.313 -6.392 -4.873 1.00 0.00 H new ATOM 59 N ARG A 4 10.588 -9.081 -1.493 1.00 0.00 N ATOM 60 CA ARG A 4 10.260 -9.697 -0.199 1.00 0.00 C ATOM 61 C ARG A 4 9.682 -8.647 0.754 1.00 0.00 C ATOM 62 O ARG A 4 10.297 -7.603 0.973 1.00 0.00 O ATOM 63 CB ARG A 4 11.525 -10.318 0.406 1.00 0.00 C ATOM 64 CG ARG A 4 11.714 -11.774 -0.025 1.00 0.00 C ATOM 65 CD ARG A 4 10.803 -12.697 0.788 1.00 0.00 C ATOM 66 NE ARG A 4 9.896 -13.446 -0.098 1.00 0.00 N ATOM 67 CZ ARG A 4 9.045 -14.405 0.277 1.00 0.00 C ATOM 68 NH1 ARG A 4 8.907 -14.780 1.542 1.00 0.00 N ATOM 69 NH2 ARG A 4 8.304 -15.020 -0.632 1.00 0.00 N ATOM 0 H ARG A 4 11.280 -8.336 -1.417 1.00 0.00 H new ATOM 0 HA ARG A 4 9.513 -10.476 -0.351 1.00 0.00 H new ATOM 0 HB2 ARG A 4 12.395 -9.735 0.103 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.469 -10.267 1.493 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.491 -11.877 -1.087 1.00 0.00 H new ATOM 0 HG3 ARG A 4 12.755 -12.068 0.112 1.00 0.00 H new ATOM 0 HD2 ARG A 4 11.408 -13.393 1.370 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.222 -12.109 1.498 1.00 0.00 H new ATOM 0 HE ARG A 4 9.920 -13.211 -1.090 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.462 -14.331 2.270 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.245 -15.517 1.786 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.384 -14.761 -1.615 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.653 -15.753 -0.349 1.00 0.00 H new ATOM 83 N SER A 5 8.563 -9.030 1.374 1.00 0.00 N ATOM 84 CA SER A 5 7.746 -8.199 2.290 1.00 0.00 C ATOM 85 C SER A 5 7.168 -6.924 1.661 1.00 0.00 C ATOM 86 O SER A 5 7.717 -6.358 0.719 1.00 0.00 O ATOM 87 CB SER A 5 8.509 -7.821 3.568 1.00 0.00 C ATOM 88 OG SER A 5 8.786 -9.000 4.330 1.00 0.00 O ATOM 0 H SER A 5 8.177 -9.966 1.252 1.00 0.00 H new ATOM 0 HA SER A 5 6.904 -8.846 2.535 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.440 -7.315 3.311 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.920 -7.122 4.162 1.00 0.00 H new ATOM 0 HG SER A 5 9.274 -8.756 5.144 1.00 0.00 H new ATOM 94 N TYR A 6 5.986 -6.545 2.143 1.00 0.00 N ATOM 95 CA TYR A 6 5.336 -5.286 1.742 1.00 0.00 C ATOM 96 C TYR A 6 5.147 -4.299 2.896 1.00 0.00 C ATOM 97 O TYR A 6 4.914 -4.682 4.044 1.00 0.00 O ATOM 98 CB TYR A 6 3.988 -5.554 1.073 1.00 0.00 C ATOM 99 CG TYR A 6 4.137 -6.109 -0.341 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.319 -5.214 -1.388 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.814 -7.435 -0.609 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.131 -5.626 -2.699 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.639 -7.853 -1.921 1.00 0.00 C ATOM 104 CZ TYR A 6 3.783 -6.943 -2.964 1.00 0.00 C ATOM 105 OH TYR A 6 3.424 -7.292 -4.226 1.00 0.00 O ATOM 0 H TYR A 6 5.451 -7.092 2.817 1.00 0.00 H new ATOM 0 HA TYR A 6 6.018 -4.820 1.030 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.419 -6.260 1.679 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.413 -4.629 1.038 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.608 -4.194 -1.180 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.700 -8.138 0.203 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.255 -4.924 -3.511 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.391 -8.883 -2.132 1.00 0.00 H new ATOM 0 HH TYR A 6 4.202 -7.226 -4.818 1.00 0.00 H new ATOM 115 N THR A 7 5.244 -3.027 2.520 1.00 0.00 N ATOM 116 CA THR A 7 5.133 -1.872 3.433 1.00 0.00 C ATOM 117 C THR A 7 4.282 -0.753 2.813 1.00 0.00 C ATOM 118 O THR A 7 4.351 -0.528 1.602 1.00 0.00 O ATOM 119 CB THR A 7 6.552 -1.421 3.834 1.00 0.00 C ATOM 120 OG1 THR A 7 7.100 -2.458 4.649 1.00 0.00 O ATOM 121 CG2 THR A 7 6.635 -0.098 4.602 1.00 0.00 C ATOM 0 H THR A 7 5.406 -2.754 1.551 1.00 0.00 H new ATOM 0 HA THR A 7 4.605 -2.157 4.343 1.00 0.00 H new ATOM 0 HB THR A 7 7.101 -1.244 2.909 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.007 -2.211 4.926 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.677 0.124 4.834 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.221 0.704 3.991 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.067 -0.179 5.529 1.00 0.00 H new ATOM 129 N CYS A 8 3.474 -0.089 3.643 1.00 0.00 N ATOM 130 CA CYS A 8 2.651 1.017 3.189 1.00 0.00 C ATOM 131 C CYS A 8 3.516 2.280 3.160 1.00 0.00 C ATOM 132 O CYS A 8 4.240 2.562 4.113 1.00 0.00 O ATOM 133 CB CYS A 8 1.409 1.198 4.064 1.00 0.00 C ATOM 134 SG CYS A 8 0.480 2.682 3.537 1.00 0.00 S ATOM 0 H CYS A 8 3.377 -0.305 4.635 1.00 0.00 H new ATOM 0 HA CYS A 8 2.280 0.807 2.186 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.772 0.316 3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.702 1.295 5.109 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.636 2.753 4.200 1.00 0.00 H new ATOM 139 N SER A 9 3.473 2.979 2.031 1.00 0.00 N ATOM 140 CA SER A 9 4.173 4.270 1.839 1.00 0.00 C ATOM 141 C SER A 9 3.409 5.498 2.378 1.00 0.00 C ATOM 142 O SER A 9 3.653 6.635 1.978 1.00 0.00 O ATOM 143 CB SER A 9 4.504 4.442 0.352 1.00 0.00 C ATOM 144 OG SER A 9 3.329 4.238 -0.443 1.00 0.00 O ATOM 0 H SER A 9 2.951 2.674 1.210 1.00 0.00 H new ATOM 0 HA SER A 9 5.085 4.226 2.435 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.904 5.440 0.174 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.278 3.732 0.060 1.00 0.00 H new ATOM 0 HG SER A 9 3.551 4.352 -1.391 1.00 0.00 H new ATOM 150 N PHE A 10 2.521 5.233 3.335 1.00 0.00 N ATOM 151 CA PHE A 10 1.708 6.257 4.025 1.00 0.00 C ATOM 152 C PHE A 10 1.861 6.229 5.556 1.00 0.00 C ATOM 153 O PHE A 10 2.087 7.268 6.170 1.00 0.00 O ATOM 154 CB PHE A 10 0.235 6.062 3.657 1.00 0.00 C ATOM 155 CG PHE A 10 -0.406 7.336 3.112 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.979 8.253 3.983 1.00 0.00 C ATOM 157 CD2 PHE A 10 -0.520 7.508 1.738 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.684 9.339 3.480 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.225 8.594 1.235 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.809 9.508 2.105 1.00 0.00 C ATOM 0 H PHE A 10 2.336 4.286 3.665 1.00 0.00 H new ATOM 0 HA PHE A 10 2.071 7.229 3.691 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.152 5.270 2.912 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.315 5.731 4.538 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.877 8.122 5.050 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.062 6.800 1.063 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.134 10.051 4.156 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.320 8.729 0.168 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.360 10.350 1.713 1.00 0.00 H new ATOM 170 N CYS A 11 1.707 5.042 6.150 1.00 0.00 N ATOM 171 CA CYS A 11 1.762 4.872 7.591 1.00 0.00 C ATOM 172 C CYS A 11 2.957 3.977 7.924 1.00 0.00 C ATOM 173 O CYS A 11 3.195 3.663 9.089 1.00 0.00 O ATOM 174 CB CYS A 11 0.452 4.309 8.145 1.00 0.00 C ATOM 175 SG CYS A 11 0.290 2.543 7.690 1.00 0.00 S ATOM 0 H CYS A 11 1.541 4.176 5.638 1.00 0.00 H new ATOM 0 HA CYS A 11 1.893 5.842 8.070 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.429 4.418 9.229 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.392 4.874 7.750 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.411 1.925 8.594 1.00 0.00 H new ATOM 180 N LYS A 12 3.787 3.610 6.941 1.00 0.00 N ATOM 181 CA LYS A 12 4.946 2.690 7.071 1.00 0.00 C ATOM 182 C LYS A 12 4.680 1.335 7.772 1.00 0.00 C ATOM 183 O LYS A 12 5.506 0.788 8.507 1.00 0.00 O ATOM 184 CB LYS A 12 6.152 3.451 7.644 1.00 0.00 C ATOM 185 CG LYS A 12 7.472 2.964 7.031 1.00 0.00 C ATOM 186 CD LYS A 12 7.628 3.376 5.559 1.00 0.00 C ATOM 187 CE LYS A 12 8.213 4.781 5.382 1.00 0.00 C ATOM 188 NZ LYS A 12 9.654 4.792 5.685 1.00 0.00 N ATOM 0 H LYS A 12 3.673 3.955 5.988 1.00 0.00 H new ATOM 0 HA LYS A 12 5.176 2.361 6.058 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.034 4.518 7.453 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.183 3.322 8.726 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.306 3.366 7.607 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.525 1.878 7.108 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.271 2.656 5.053 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.654 3.331 5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.050 5.121 4.359 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.694 5.481 6.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.062 5.705 5.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.795 4.655 6.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.124 4.024 5.165 1.00 0.00 H new ATOM 202 N ARG A 13 3.524 0.756 7.449 1.00 0.00 N ATOM 203 CA ARG A 13 3.073 -0.569 7.930 1.00 0.00 C ATOM 204 C ARG A 13 3.793 -1.744 7.254 1.00 0.00 C ATOM 205 O ARG A 13 4.181 -1.638 6.096 1.00 0.00 O ATOM 206 CB ARG A 13 1.578 -0.677 7.649 1.00 0.00 C ATOM 207 CG ARG A 13 0.737 -0.644 8.921 1.00 0.00 C ATOM 208 CD ARG A 13 0.572 -2.034 9.530 1.00 0.00 C ATOM 209 NE ARG A 13 -0.354 -1.888 10.664 1.00 0.00 N ATOM 210 CZ ARG A 13 -0.964 -2.866 11.333 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.880 -4.139 10.972 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.755 -2.556 12.348 1.00 0.00 N ATOM 0 H ARG A 13 2.849 1.201 6.828 1.00 0.00 H new ATOM 0 HA ARG A 13 3.304 -0.635 8.993 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.275 0.142 6.996 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.379 -1.604 7.111 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.206 0.018 9.649 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.245 -0.227 8.697 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.177 -2.735 8.795 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.532 -2.428 9.862 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.550 -0.935 10.971 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.332 -4.402 10.153 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.363 -4.856 11.513 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.891 -1.579 12.609 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.229 -3.294 12.869 1.00 0.00 H new ATOM 226 N GLU A 14 3.804 -2.898 7.921 1.00 0.00 N ATOM 227 CA GLU A 14 4.497 -4.106 7.427 1.00 0.00 C ATOM 228 C GLU A 14 3.585 -5.337 7.318 1.00 0.00 C ATOM 229 O GLU A 14 2.818 -5.632 8.238 1.00 0.00 O ATOM 230 CB GLU A 14 5.761 -4.373 8.265 1.00 0.00 C ATOM 231 CG GLU A 14 5.525 -4.543 9.774 1.00 0.00 C ATOM 232 CD GLU A 14 5.438 -5.997 10.266 1.00 0.00 C ATOM 233 OE1 GLU A 14 5.122 -6.896 9.455 1.00 0.00 O ATOM 234 OE2 GLU A 14 5.757 -6.187 11.460 1.00 0.00 O ATOM 0 H GLU A 14 3.336 -3.030 8.818 1.00 0.00 H new ATOM 0 HA GLU A 14 4.804 -3.906 6.401 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.245 -5.273 7.886 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.458 -3.549 8.114 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.332 -4.043 10.310 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.600 -4.031 10.040 1.00 0.00 H new ATOM 241 N PHE A 15 3.671 -5.990 6.157 1.00 0.00 N ATOM 242 CA PHE A 15 2.877 -7.178 5.769 1.00 0.00 C ATOM 243 C PHE A 15 3.354 -7.871 4.484 1.00 0.00 C ATOM 244 O PHE A 15 3.123 -7.414 3.368 1.00 0.00 O ATOM 245 CB PHE A 15 1.372 -6.858 5.638 1.00 0.00 C ATOM 246 CG PHE A 15 1.022 -5.450 5.129 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.714 -4.846 4.080 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.288 -4.648 5.991 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.759 -3.467 3.954 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.309 -3.269 5.855 1.00 0.00 C ATOM 251 CZ PHE A 15 1.067 -2.677 4.854 1.00 0.00 C ATOM 0 H PHE A 15 4.320 -5.701 5.425 1.00 0.00 H new ATOM 0 HA PHE A 15 3.036 -7.875 6.592 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.923 -7.588 4.964 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.906 -6.996 6.613 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.223 -5.463 3.354 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.303 -5.101 6.773 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.330 -3.012 3.158 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.266 -2.653 6.530 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.116 -1.601 4.778 1.00 0.00 H new ATOM 261 N ARG A 16 4.073 -8.983 4.627 1.00 0.00 N ATOM 262 CA ARG A 16 4.426 -9.814 3.454 1.00 0.00 C ATOM 263 C ARG A 16 3.208 -10.435 2.727 1.00 0.00 C ATOM 264 O ARG A 16 3.256 -10.721 1.533 1.00 0.00 O ATOM 265 CB ARG A 16 5.508 -10.848 3.812 1.00 0.00 C ATOM 266 CG ARG A 16 5.085 -11.940 4.799 1.00 0.00 C ATOM 267 CD ARG A 16 4.816 -13.257 4.062 1.00 0.00 C ATOM 268 NE ARG A 16 3.407 -13.688 4.164 1.00 0.00 N ATOM 269 CZ ARG A 16 2.775 -14.139 5.254 1.00 0.00 C ATOM 270 NH1 ARG A 16 3.372 -14.238 6.436 1.00 0.00 N ATOM 271 NH2 ARG A 16 1.524 -14.560 5.169 1.00 0.00 N ATOM 0 H ARG A 16 4.421 -9.333 5.520 1.00 0.00 H new ATOM 0 HA ARG A 16 4.853 -9.135 2.716 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.845 -11.326 2.892 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.365 -10.320 4.229 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.867 -12.087 5.544 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.189 -11.627 5.334 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.082 -13.142 3.011 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.461 -14.036 4.470 1.00 0.00 H new ATOM 0 HE ARG A 16 2.854 -13.636 3.308 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.349 -13.965 6.538 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.853 -14.587 7.242 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.039 -14.541 4.272 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.044 -14.903 6.001 1.00 0.00 H new ATOM 285 N SER A 17 2.103 -10.573 3.461 1.00 0.00 N ATOM 286 CA SER A 17 0.823 -11.120 2.972 1.00 0.00 C ATOM 287 C SER A 17 -0.074 -10.086 2.273 1.00 0.00 C ATOM 288 O SER A 17 -0.576 -9.135 2.872 1.00 0.00 O ATOM 289 CB SER A 17 0.062 -11.771 4.136 1.00 0.00 C ATOM 290 OG SER A 17 -0.073 -10.861 5.232 1.00 0.00 O ATOM 0 H SER A 17 2.066 -10.301 4.443 1.00 0.00 H new ATOM 0 HA SER A 17 1.076 -11.861 2.213 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.925 -12.088 3.798 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.590 -12.666 4.465 1.00 0.00 H new ATOM 0 HG SER A 17 -0.219 -9.955 4.889 1.00 0.00 H new ATOM 296 N ALA A 18 -0.415 -10.424 1.030 1.00 0.00 N ATOM 297 CA ALA A 18 -1.367 -9.654 0.193 1.00 0.00 C ATOM 298 C ALA A 18 -2.726 -9.376 0.865 1.00 0.00 C ATOM 299 O ALA A 18 -3.238 -8.258 0.775 1.00 0.00 O ATOM 300 CB ALA A 18 -1.584 -10.385 -1.133 1.00 0.00 C ATOM 0 H ALA A 18 -0.040 -11.248 0.560 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.910 -8.677 0.033 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.284 -9.820 -1.749 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.633 -10.479 -1.657 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.991 -11.378 -0.939 1.00 0.00 H new ATOM 306 N GLN A 19 -3.188 -10.336 1.670 1.00 0.00 N ATOM 307 CA GLN A 19 -4.408 -10.224 2.501 1.00 0.00 C ATOM 308 C GLN A 19 -4.444 -8.971 3.394 1.00 0.00 C ATOM 309 O GLN A 19 -5.361 -8.163 3.268 1.00 0.00 O ATOM 310 CB GLN A 19 -4.548 -11.483 3.366 1.00 0.00 C ATOM 311 CG GLN A 19 -5.499 -12.518 2.756 1.00 0.00 C ATOM 312 CD GLN A 19 -6.962 -12.088 2.903 1.00 0.00 C ATOM 313 OE1 GLN A 19 -7.583 -12.235 3.944 1.00 0.00 O ATOM 314 NE2 GLN A 19 -7.535 -11.517 1.867 1.00 0.00 N ATOM 0 H GLN A 19 -2.720 -11.237 1.770 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.247 -10.127 1.812 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.566 -11.935 3.504 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.910 -11.201 4.355 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.263 -12.654 1.701 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -5.351 -13.482 3.243 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.014 -11.395 0.999 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.501 -11.195 1.931 1.00 0.00 H new ATOM 323 N ALA A 20 -3.303 -8.688 4.021 1.00 0.00 N ATOM 324 CA ALA A 20 -3.148 -7.524 4.917 1.00 0.00 C ATOM 325 C ALA A 20 -2.558 -6.278 4.226 1.00 0.00 C ATOM 326 O ALA A 20 -2.458 -5.228 4.851 1.00 0.00 O ATOM 327 CB ALA A 20 -2.287 -7.942 6.110 1.00 0.00 C ATOM 0 H ALA A 20 -2.458 -9.252 3.928 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.144 -7.224 5.242 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.162 -7.094 6.783 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.775 -8.759 6.642 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.310 -8.272 5.756 1.00 0.00 H new ATOM 333 N LEU A 21 -2.378 -6.354 2.907 1.00 0.00 N ATOM 334 CA LEU A 21 -1.864 -5.242 2.082 1.00 0.00 C ATOM 335 C LEU A 21 -3.032 -4.544 1.358 1.00 0.00 C ATOM 336 O LEU A 21 -3.311 -3.374 1.624 1.00 0.00 O ATOM 337 CB LEU A 21 -0.875 -5.794 1.045 1.00 0.00 C ATOM 338 CG LEU A 21 0.258 -4.876 0.546 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.696 -5.389 -0.826 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.051 -3.374 0.479 1.00 0.00 C ATOM 0 H LEU A 21 -2.585 -7.195 2.368 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.359 -4.520 2.724 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.415 -6.687 1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.450 -6.113 0.176 1.00 0.00 H new ATOM 0 HG LEU A 21 1.047 -4.934 1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.499 -4.760 -1.210 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.051 -6.416 -0.734 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.150 -5.357 -1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.825 -2.838 0.113 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.889 -3.205 -0.198 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.309 -3.011 1.474 1.00 0.00 H new ATOM 352 N GLY A 22 -3.783 -5.324 0.560 1.00 0.00 N ATOM 353 CA GLY A 22 -4.950 -4.828 -0.206 1.00 0.00 C ATOM 354 C GLY A 22 -5.999 -4.165 0.699 1.00 0.00 C ATOM 355 O GLY A 22 -6.305 -2.982 0.547 1.00 0.00 O ATOM 0 H GLY A 22 -3.601 -6.318 0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.613 -4.111 -0.954 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.409 -5.658 -0.744 1.00 0.00 H new ATOM 359 N GLY A 23 -6.360 -4.903 1.761 1.00 0.00 N ATOM 360 CA GLY A 23 -7.248 -4.402 2.827 1.00 0.00 C ATOM 361 C GLY A 23 -6.706 -3.154 3.547 1.00 0.00 C ATOM 362 O GLY A 23 -7.468 -2.233 3.841 1.00 0.00 O ATOM 0 H GLY A 23 -6.046 -5.863 1.906 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.222 -4.168 2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.405 -5.194 3.559 1.00 0.00 H new ATOM 366 N HIS A 24 -5.380 -3.054 3.666 1.00 0.00 N ATOM 367 CA HIS A 24 -4.762 -1.995 4.445 1.00 0.00 C ATOM 368 C HIS A 24 -4.887 -0.667 3.697 1.00 0.00 C ATOM 369 O HIS A 24 -5.027 0.388 4.315 1.00 0.00 O ATOM 370 CB HIS A 24 -3.313 -2.349 4.789 1.00 0.00 C ATOM 371 CG HIS A 24 -2.498 -1.181 5.292 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.793 -0.510 6.466 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.396 -0.570 4.767 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.902 0.455 6.631 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.039 0.418 5.577 1.00 0.00 N ATOM 0 H HIS A 24 -4.719 -3.697 3.230 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.284 -1.886 5.396 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.311 -3.133 5.546 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.830 -2.761 3.903 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.566 -0.723 7.097 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.899 -0.844 3.848 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.865 1.150 7.457 1.00 0.00 H new ATOM 383 N MET A 25 -4.678 -0.731 2.382 1.00 0.00 N ATOM 384 CA MET A 25 -4.880 0.417 1.482 1.00 0.00 C ATOM 385 C MET A 25 -6.319 0.958 1.516 1.00 0.00 C ATOM 386 O MET A 25 -6.513 2.171 1.512 1.00 0.00 O ATOM 387 CB MET A 25 -4.483 0.045 0.051 1.00 0.00 C ATOM 388 CG MET A 25 -3.464 1.047 -0.495 1.00 0.00 C ATOM 389 SD MET A 25 -4.085 2.768 -0.580 1.00 0.00 S ATOM 390 CE MET A 25 -2.639 3.640 -0.013 1.00 0.00 C ATOM 0 H MET A 25 -4.364 -1.577 1.906 1.00 0.00 H new ATOM 0 HA MET A 25 -4.235 1.219 1.842 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.061 -0.960 0.033 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.367 0.031 -0.587 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.574 1.023 0.133 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.158 0.732 -1.493 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.841 4.711 -0.002 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.385 3.308 0.994 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.804 3.435 -0.683 1.00 0.00 H new ATOM 400 N ASN A 26 -7.286 0.060 1.713 1.00 0.00 N ATOM 401 CA ASN A 26 -8.712 0.422 1.867 1.00 0.00 C ATOM 402 C ASN A 26 -8.978 1.333 3.082 1.00 0.00 C ATOM 403 O ASN A 26 -9.721 2.302 2.953 1.00 0.00 O ATOM 404 CB ASN A 26 -9.562 -0.854 1.911 1.00 0.00 C ATOM 405 CG ASN A 26 -11.069 -0.573 1.936 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.781 -0.872 2.879 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.589 -0.019 0.863 1.00 0.00 N ATOM 0 H ASN A 26 -7.111 -0.943 1.772 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.001 1.014 0.999 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.328 -1.469 1.042 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.292 -1.433 2.794 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.592 0.162 0.818 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.990 0.230 0.076 1.00 0.00 H new ATOM 414 N VAL A 27 -8.292 1.084 4.204 1.00 0.00 N ATOM 415 CA VAL A 27 -8.379 1.978 5.381 1.00 0.00 C ATOM 416 C VAL A 27 -7.846 3.402 5.100 1.00 0.00 C ATOM 417 O VAL A 27 -8.313 4.364 5.708 1.00 0.00 O ATOM 418 CB VAL A 27 -7.806 1.325 6.660 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.287 1.424 6.839 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.534 1.855 7.898 1.00 0.00 C ATOM 0 H VAL A 27 -7.675 0.281 4.328 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.440 2.122 5.586 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.992 0.258 6.534 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.997 0.933 7.768 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.789 0.937 6.001 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.993 2.473 6.876 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.121 1.387 8.791 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.405 2.935 7.961 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.596 1.621 7.824 1.00 0.00 H new ATOM 430 N HIS A 28 -6.927 3.532 4.136 1.00 0.00 N ATOM 431 CA HIS A 28 -6.382 4.814 3.727 1.00 0.00 C ATOM 432 C HIS A 28 -7.331 5.479 2.728 1.00 0.00 C ATOM 433 O HIS A 28 -6.944 5.770 1.597 1.00 0.00 O ATOM 434 CB HIS A 28 -4.963 4.649 3.176 1.00 0.00 C ATOM 435 CG HIS A 28 -3.972 4.115 4.183 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.496 4.870 5.241 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.374 2.893 4.282 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.651 4.126 5.937 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.575 2.903 5.340 1.00 0.00 N ATOM 0 H HIS A 28 -6.544 2.740 3.620 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.300 5.472 4.592 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.993 3.976 2.319 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.611 5.614 2.812 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.753 5.835 5.449 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.526 2.059 3.612 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.115 4.434 6.823 1.00 0.00 H new ATOM 447 N ARG A 29 -8.621 5.509 3.077 1.00 0.00 N ATOM 448 CA ARG A 29 -9.729 6.193 2.363 1.00 0.00 C ATOM 449 C ARG A 29 -11.052 6.192 3.148 1.00 0.00 C ATOM 450 O ARG A 29 -11.903 5.311 3.014 1.00 0.00 O ATOM 451 CB ARG A 29 -10.011 5.665 0.945 1.00 0.00 C ATOM 452 CG ARG A 29 -9.264 6.488 -0.106 1.00 0.00 C ATOM 453 CD ARG A 29 -10.126 6.816 -1.328 1.00 0.00 C ATOM 454 NE ARG A 29 -9.366 7.682 -2.251 1.00 0.00 N ATOM 455 CZ ARG A 29 -8.999 8.957 -2.063 1.00 0.00 C ATOM 456 NH1 ARG A 29 -9.235 9.617 -0.936 1.00 0.00 N ATOM 457 NH2 ARG A 29 -8.303 9.583 -3.001 1.00 0.00 N ATOM 0 H ARG A 29 -8.950 5.030 3.915 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.353 7.212 2.275 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.709 4.620 0.876 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.082 5.701 0.746 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.916 7.416 0.347 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.379 5.939 -0.428 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.421 5.897 -1.835 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.043 7.316 -1.016 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.087 7.260 -3.137 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.716 9.154 -0.165 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.936 10.587 -0.841 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.050 9.094 -3.860 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.021 10.554 -2.864 1.00 0.00 H new ATOM 471 N ARG A 30 -11.241 7.259 3.919 1.00 0.00 N ATOM 472 CA ARG A 30 -12.511 7.494 4.638 1.00 0.00 C ATOM 473 C ARG A 30 -13.378 8.471 3.832 1.00 0.00 C ATOM 474 O ARG A 30 -13.255 9.693 3.939 1.00 0.00 O ATOM 475 CB ARG A 30 -12.250 7.990 6.069 1.00 0.00 C ATOM 476 CG ARG A 30 -11.590 6.900 6.922 1.00 0.00 C ATOM 477 CD ARG A 30 -11.246 7.365 8.343 1.00 0.00 C ATOM 478 NE ARG A 30 -12.424 7.556 9.215 1.00 0.00 N ATOM 479 CZ ARG A 30 -13.202 6.612 9.758 1.00 0.00 C ATOM 480 NH1 ARG A 30 -13.155 5.340 9.382 1.00 0.00 N ATOM 481 NH2 ARG A 30 -14.158 6.957 10.607 1.00 0.00 N ATOM 0 H ARG A 30 -10.536 7.981 4.069 1.00 0.00 H new ATOM 0 HA ARG A 30 -13.056 6.555 4.732 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.609 8.871 6.040 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.190 8.295 6.528 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.258 6.040 6.980 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.679 6.563 6.427 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.581 6.633 8.803 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.695 8.303 8.284 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.674 8.522 9.428 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.507 5.048 8.651 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.767 4.655 9.824 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.299 7.939 10.845 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.753 6.241 11.023 1.00 0.00 H new ATOM 495 N ASP A 31 -14.081 7.878 2.868 1.00 0.00 N ATOM 496 CA ASP A 31 -14.947 8.585 1.900 1.00 0.00 C ATOM 497 C ASP A 31 -15.929 7.599 1.239 1.00 0.00 C ATOM 498 O ASP A 31 -15.638 6.407 1.117 1.00 0.00 O ATOM 499 CB ASP A 31 -14.062 9.270 0.842 1.00 0.00 C ATOM 500 CG ASP A 31 -14.814 10.359 0.075 1.00 0.00 C ATOM 501 OD1 ASP A 31 -15.055 11.424 0.683 1.00 0.00 O ATOM 502 OD2 ASP A 31 -15.265 10.055 -1.048 1.00 0.00 O ATOM 0 H ASP A 31 -14.070 6.868 2.727 1.00 0.00 H new ATOM 0 HA ASP A 31 -15.535 9.342 2.419 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -13.190 9.707 1.328 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -13.694 8.522 0.140 1.00 0.00 H new ATOM 507 N ARG A 32 -17.078 8.135 0.819 1.00 0.00 N ATOM 508 CA ARG A 32 -18.227 7.397 0.240 1.00 0.00 C ATOM 509 C ARG A 32 -18.937 6.507 1.278 1.00 0.00 C ATOM 510 O ARG A 32 -19.922 6.942 1.870 1.00 0.00 O ATOM 511 CB ARG A 32 -17.889 6.609 -1.038 1.00 0.00 C ATOM 512 CG ARG A 32 -17.465 7.503 -2.210 1.00 0.00 C ATOM 513 CD ARG A 32 -16.019 7.238 -2.655 1.00 0.00 C ATOM 514 NE ARG A 32 -15.822 5.871 -3.184 1.00 0.00 N ATOM 515 CZ ARG A 32 -16.256 5.373 -4.347 1.00 0.00 C ATOM 516 NH1 ARG A 32 -16.933 6.097 -5.228 1.00 0.00 N ATOM 517 NH2 ARG A 32 -15.987 4.114 -4.662 1.00 0.00 N ATOM 0 H ARG A 32 -17.250 9.139 0.871 1.00 0.00 H new ATOM 0 HA ARG A 32 -18.927 8.174 -0.067 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -17.087 5.904 -0.820 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -18.758 6.022 -1.334 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -18.137 7.337 -3.052 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -17.568 8.549 -1.921 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -15.741 7.962 -3.421 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -15.349 7.395 -1.810 1.00 0.00 H new ATOM 0 HE ARG A 32 -15.292 5.232 -2.591 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -17.142 7.076 -5.031 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.245 5.675 -6.103 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -15.452 3.531 -4.019 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.315 3.729 -5.547 1.00 0.00 H new ATOM 531 N ALA A 33 -18.337 5.350 1.574 1.00 0.00 N ATOM 532 CA ALA A 33 -18.840 4.334 2.527 1.00 0.00 C ATOM 533 C ALA A 33 -17.776 3.235 2.735 1.00 0.00 C ATOM 534 O ALA A 33 -16.856 3.437 3.524 1.00 0.00 O ATOM 535 CB ALA A 33 -20.209 3.768 2.094 1.00 0.00 C ATOM 0 H ALA A 33 -17.453 5.077 1.144 1.00 0.00 H new ATOM 0 HA ALA A 33 -19.013 4.813 3.491 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -20.542 3.026 2.820 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.937 4.577 2.042 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -20.116 3.300 1.114 1.00 0.00 H new ATOM 541 N ARG A 34 -17.819 2.174 1.923 1.00 0.00 N ATOM 542 CA ARG A 34 -16.838 1.068 1.910 1.00 0.00 C ATOM 543 C ARG A 34 -17.083 0.251 0.633 1.00 0.00 C ATOM 544 O ARG A 34 -18.186 -0.244 0.407 1.00 0.00 O ATOM 545 CB ARG A 34 -16.986 0.178 3.155 1.00 0.00 C ATOM 546 CG ARG A 34 -15.774 -0.746 3.326 1.00 0.00 C ATOM 547 CD ARG A 34 -15.823 -1.550 4.631 1.00 0.00 C ATOM 548 NE ARG A 34 -16.881 -2.581 4.623 1.00 0.00 N ATOM 549 CZ ARG A 34 -16.806 -3.805 4.091 1.00 0.00 C ATOM 550 NH1 ARG A 34 -15.760 -4.210 3.378 1.00 0.00 N ATOM 551 NH2 ARG A 34 -17.822 -4.643 4.221 1.00 0.00 N ATOM 0 H ARG A 34 -18.559 2.051 1.232 1.00 0.00 H new ATOM 0 HA ARG A 34 -15.824 1.468 1.924 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -17.097 0.803 4.041 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -17.893 -0.420 3.071 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -15.725 -1.434 2.482 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -14.862 -0.150 3.305 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -14.857 -2.027 4.796 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -15.990 -0.870 5.466 1.00 0.00 H new ATOM 0 HE ARG A 34 -17.763 -2.332 5.071 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -14.975 -3.578 3.220 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -15.742 -5.153 2.989 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -18.660 -4.354 4.726 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -17.767 -5.578 3.816 1.00 0.00 H new ATOM 565 N LEU A 35 -16.086 0.317 -0.250 1.00 0.00 N ATOM 566 CA LEU A 35 -16.121 -0.247 -1.621 1.00 0.00 C ATOM 567 C LEU A 35 -17.158 0.424 -2.542 1.00 0.00 C ATOM 568 O LEU A 35 -17.929 1.286 -2.121 1.00 0.00 O ATOM 569 CB LEU A 35 -16.313 -1.777 -1.623 1.00 0.00 C ATOM 570 CG LEU A 35 -15.034 -2.633 -1.602 1.00 0.00 C ATOM 571 CD1 LEU A 35 -14.188 -2.407 -2.860 1.00 0.00 C ATOM 572 CD2 LEU A 35 -14.210 -2.447 -0.323 1.00 0.00 C ATOM 0 H LEU A 35 -15.201 0.776 -0.035 1.00 0.00 H new ATOM 0 HA LEU A 35 -15.138 -0.023 -2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -16.917 -2.046 -0.756 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -16.889 -2.047 -2.508 1.00 0.00 H new ATOM 0 HG LEU A 35 -15.360 -3.673 -1.602 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -13.293 -3.027 -2.812 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -14.769 -2.676 -3.742 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -13.900 -1.358 -2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -13.321 -3.077 -0.368 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -13.911 -1.403 -0.232 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -14.811 -2.729 0.541 1.00 0.00 H new ATOM 584 N ARG A 36 -16.959 0.211 -3.842 1.00 0.00 N ATOM 585 CA ARG A 36 -17.884 0.690 -4.890 1.00 0.00 C ATOM 586 C ARG A 36 -19.253 -0.011 -4.802 1.00 0.00 C ATOM 587 O ARG A 36 -19.339 -1.203 -4.507 1.00 0.00 O ATOM 588 CB ARG A 36 -17.265 0.498 -6.285 1.00 0.00 C ATOM 589 CG ARG A 36 -17.008 -0.967 -6.660 1.00 0.00 C ATOM 590 CD ARG A 36 -16.573 -1.115 -8.116 1.00 0.00 C ATOM 591 NE ARG A 36 -16.575 -2.547 -8.455 1.00 0.00 N ATOM 592 CZ ARG A 36 -16.260 -3.093 -9.630 1.00 0.00 C ATOM 593 NH1 ARG A 36 -15.991 -2.367 -10.705 1.00 0.00 N ATOM 594 NH2 ARG A 36 -16.301 -4.412 -9.771 1.00 0.00 N ATOM 0 H ARG A 36 -16.154 -0.298 -4.207 1.00 0.00 H new ATOM 0 HA ARG A 36 -18.049 1.755 -4.724 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -17.927 0.941 -7.029 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -16.323 1.044 -6.331 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -16.238 -1.379 -6.008 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -17.914 -1.549 -6.491 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -17.250 -0.568 -8.772 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -15.579 -0.692 -8.260 1.00 0.00 H new ATOM 0 HE ARG A 36 -16.846 -3.191 -7.712 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -16.020 -1.349 -10.653 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -15.754 -2.826 -11.584 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.572 -5.001 -8.984 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.061 -4.837 -10.667 1.00 0.00 H new ATOM 608 N LEU A 37 -20.304 0.741 -5.113 1.00 0.00 N ATOM 609 CA LEU A 37 -21.686 0.207 -5.134 1.00 0.00 C ATOM 610 C LEU A 37 -21.930 -0.808 -6.272 1.00 0.00 C ATOM 611 O LEU A 37 -22.658 -1.791 -6.014 1.00 0.00 O ATOM 612 CB LEU A 37 -22.670 1.382 -5.229 1.00 0.00 C ATOM 613 CG LEU A 37 -24.133 0.986 -4.982 1.00 0.00 C ATOM 614 CD1 LEU A 37 -24.378 0.599 -3.519 1.00 0.00 C ATOM 615 CD2 LEU A 37 -25.061 2.128 -5.401 1.00 0.00 C ATOM 0 H LEU A 37 -20.237 1.729 -5.357 1.00 0.00 H new ATOM 0 HA LEU A 37 -21.844 -0.346 -4.208 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -22.382 2.144 -4.505 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -22.587 1.834 -6.217 1.00 0.00 H new ATOM 0 HG LEU A 37 -24.351 0.107 -5.589 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -25.425 0.325 -3.385 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -23.745 -0.248 -3.256 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -24.139 1.445 -2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -26.097 1.839 -5.223 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -24.827 3.019 -4.818 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -24.921 2.340 -6.461 1.00 0.00 H new HETATM 627 N NH2 A 38 -21.395 -0.646 -7.465 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 ZN ZN A 64 0.000 0.000 0.000 1.00 0.35 ZN