USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 271 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 161:sc= -0.0344 (180deg=-0.338) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 107:sc= 0.18 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 2.25 K(o=2.3,f=-8.8!) USER MOD Single : A 24 HIS : no HE2:sc= -4.44! K(o=-4.4!,f=-5.6) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.892 K(o=-0.89,f=-4) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 1.16 K(o=1.2,f=-6.2!) USER MOD Single : A 35 SER OG : rot 0:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 21 N LYS A 3 -8.584 7.198 -2.502 1.00 1.00 N ATOM 22 CA LYS A 3 -8.164 6.246 -1.475 1.00 1.00 C ATOM 23 C LYS A 3 -8.008 4.860 -2.110 1.00 1.00 C ATOM 24 O LYS A 3 -7.815 4.742 -3.321 1.00 1.00 O ATOM 25 CB LYS A 3 -9.112 6.280 -0.256 1.00 1.00 C ATOM 26 CG LYS A 3 -9.179 7.667 0.394 1.00 1.00 C ATOM 27 CD LYS A 3 -9.980 7.581 1.697 1.00 1.00 C ATOM 28 CE LYS A 3 -10.496 8.939 2.177 1.00 1.00 C ATOM 29 NZ LYS A 3 -11.463 9.527 1.228 1.00 1.00 N ATOM 0 HA LYS A 3 -7.190 6.528 -1.076 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -10.112 5.980 -0.568 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -8.776 5.552 0.482 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -8.173 8.035 0.596 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -9.647 8.378 -0.287 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -10.826 6.908 1.553 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -9.353 7.143 2.473 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -10.969 8.824 3.152 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -9.656 9.621 2.309 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -12.023 10.258 1.711 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -10.951 9.954 0.430 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -12.098 8.783 0.874 1.00 1.00 H new ATOM 43 N LEU A 4 -8.020 3.823 -1.282 1.00 1.00 N ATOM 44 CA LEU A 4 -8.084 2.417 -1.644 1.00 1.00 C ATOM 45 C LEU A 4 -9.043 1.765 -0.606 1.00 1.00 C ATOM 46 O LEU A 4 -9.424 2.437 0.365 1.00 1.00 O ATOM 47 CB LEU A 4 -6.672 1.757 -1.759 1.00 1.00 C ATOM 48 CG LEU A 4 -5.413 2.639 -1.959 1.00 1.00 C ATOM 49 CD1 LEU A 4 -4.972 3.286 -0.653 1.00 1.00 C ATOM 50 CD2 LEU A 4 -4.166 1.848 -2.340 1.00 1.00 C ATOM 0 H LEU A 4 -7.983 3.954 -0.271 1.00 1.00 H new ATOM 0 HA LEU A 4 -8.479 2.266 -2.649 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -6.515 1.170 -0.854 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.710 1.055 -2.592 1.00 1.00 H new ATOM 0 HG LEU A 4 -5.724 3.338 -2.736 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -4.087 3.897 -0.830 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -5.776 3.914 -0.269 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.737 2.511 0.076 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -3.325 2.531 -2.463 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -3.937 1.129 -1.554 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -4.343 1.318 -3.276 1.00 1.00 H new ATOM 62 N PRO A 5 -9.450 0.496 -0.773 1.00 1.00 N ATOM 63 CA PRO A 5 -10.355 -0.210 0.133 1.00 1.00 C ATOM 64 C PRO A 5 -9.615 -0.648 1.401 1.00 1.00 C ATOM 65 O PRO A 5 -8.389 -0.606 1.419 1.00 1.00 O ATOM 66 CB PRO A 5 -10.800 -1.441 -0.663 1.00 1.00 C ATOM 67 CG PRO A 5 -9.612 -1.759 -1.566 1.00 1.00 C ATOM 68 CD PRO A 5 -8.907 -0.415 -1.753 1.00 1.00 C ATOM 0 HA PRO A 5 -11.189 0.414 0.453 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -11.033 -2.277 -0.004 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -11.698 -1.234 -1.246 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -8.951 -2.495 -1.108 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -9.938 -2.173 -2.520 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -7.831 -0.524 -1.621 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -9.067 -0.034 -2.762 1.00 1.00 H new ATOM 76 N PRO A 6 -10.283 -1.165 2.443 1.00 1.00 N ATOM 77 CA PRO A 6 -9.580 -1.897 3.491 1.00 1.00 C ATOM 78 C PRO A 6 -9.066 -3.247 2.947 1.00 1.00 C ATOM 79 O PRO A 6 -9.502 -3.713 1.888 1.00 1.00 O ATOM 80 CB PRO A 6 -10.623 -2.085 4.596 1.00 1.00 C ATOM 81 CG PRO A 6 -11.937 -2.155 3.816 1.00 1.00 C ATOM 82 CD PRO A 6 -11.720 -1.179 2.662 1.00 1.00 C ATOM 0 HA PRO A 6 -8.700 -1.371 3.861 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -10.445 -2.995 5.170 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -10.617 -1.256 5.303 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -12.136 -3.164 3.456 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -12.786 -1.863 4.434 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -12.252 -1.502 1.767 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -12.090 -0.185 2.912 1.00 1.00 H new ATOM 90 N GLY A 7 -8.176 -3.929 3.675 1.00 1.00 N ATOM 91 CA GLY A 7 -7.486 -5.133 3.197 1.00 1.00 C ATOM 92 C GLY A 7 -6.084 -4.785 2.725 1.00 1.00 C ATOM 93 O GLY A 7 -5.638 -5.286 1.694 1.00 1.00 O ATOM 0 H GLY A 7 -7.911 -3.659 4.622 1.00 1.00 H new ATOM 0 HA2 GLY A 7 -7.435 -5.873 3.996 1.00 1.00 H new ATOM 0 HA3 GLY A 7 -8.050 -5.584 2.381 1.00 1.00 H new ATOM 97 N TRP A 8 -5.424 -3.871 3.416 1.00 1.00 N ATOM 98 CA TRP A 8 -4.153 -3.284 3.070 1.00 1.00 C ATOM 99 C TRP A 8 -3.333 -3.156 4.346 1.00 1.00 C ATOM 100 O TRP A 8 -3.881 -3.050 5.446 1.00 1.00 O ATOM 101 CB TRP A 8 -4.421 -1.904 2.469 1.00 1.00 C ATOM 102 CG TRP A 8 -4.931 -1.921 1.066 1.00 1.00 C ATOM 103 CD1 TRP A 8 -6.182 -2.234 0.660 1.00 1.00 C ATOM 104 CD2 TRP A 8 -4.195 -1.614 -0.149 1.00 1.00 C ATOM 105 NE1 TRP A 8 -6.268 -2.102 -0.703 1.00 1.00 N ATOM 106 CE2 TRP A 8 -5.077 -1.718 -1.256 1.00 1.00 C ATOM 107 CE3 TRP A 8 -2.873 -1.242 -0.424 1.00 1.00 C ATOM 108 CZ2 TRP A 8 -4.666 -1.479 -2.568 1.00 1.00 C ATOM 109 CZ3 TRP A 8 -2.424 -1.088 -1.751 1.00 1.00 C ATOM 110 CH2 TRP A 8 -3.315 -1.224 -2.829 1.00 1.00 C ATOM 0 H TRP A 8 -5.792 -3.499 4.291 1.00 1.00 H new ATOM 0 HA TRP A 8 -3.608 -3.894 2.349 1.00 1.00 H new ATOM 0 HB2 TRP A 8 -5.144 -1.384 3.097 1.00 1.00 H new ATOM 0 HB3 TRP A 8 -3.498 -1.325 2.498 1.00 1.00 H new ATOM 0 HD1 TRP A 8 -6.989 -2.541 1.309 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -7.119 -2.270 -1.240 1.00 1.00 H new ATOM 0 HE3 TRP A 8 -2.188 -1.071 0.393 1.00 1.00 H new ATOM 0 HZ2 TRP A 8 -5.384 -1.491 -3.375 1.00 1.00 H new ATOM 0 HZ3 TRP A 8 -1.385 -0.863 -1.941 1.00 1.00 H new ATOM 0 HH2 TRP A 8 -2.962 -1.133 -3.846 1.00 1.00 H new ATOM 121 N GLU A 9 -2.023 -3.087 4.181 1.00 1.00 N ATOM 122 CA GLU A 9 -1.019 -2.844 5.189 1.00 1.00 C ATOM 123 C GLU A 9 -0.025 -1.901 4.513 1.00 1.00 C ATOM 124 O GLU A 9 -0.047 -1.719 3.288 1.00 1.00 O ATOM 125 CB GLU A 9 -0.354 -4.174 5.584 1.00 1.00 C ATOM 126 CG GLU A 9 -1.244 -5.024 6.504 1.00 1.00 C ATOM 127 CD GLU A 9 -0.705 -6.444 6.665 1.00 1.00 C ATOM 128 OE1 GLU A 9 0.429 -6.620 7.174 1.00 1.00 O ATOM 129 OE2 GLU A 9 -1.410 -7.412 6.289 1.00 1.00 O ATOM 0 H GLU A 9 -1.605 -3.211 3.259 1.00 1.00 H new ATOM 0 HA GLU A 9 -1.421 -2.413 6.106 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -0.120 -4.742 4.683 1.00 1.00 H new ATOM 0 HB3 GLU A 9 0.592 -3.969 6.086 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -1.313 -4.549 7.483 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -2.254 -5.063 6.097 1.00 1.00 H new ATOM 136 N LYS A 10 0.865 -1.288 5.281 1.00 1.00 N ATOM 137 CA LYS A 10 2.004 -0.603 4.684 1.00 1.00 C ATOM 138 C LYS A 10 3.073 -1.657 4.462 1.00 1.00 C ATOM 139 O LYS A 10 3.116 -2.673 5.160 1.00 1.00 O ATOM 140 CB LYS A 10 2.481 0.528 5.595 1.00 1.00 C ATOM 141 CG LYS A 10 1.341 1.409 6.119 1.00 1.00 C ATOM 142 CD LYS A 10 0.362 1.956 5.095 1.00 1.00 C ATOM 143 CE LYS A 10 -1.089 2.092 5.543 1.00 1.00 C ATOM 144 NZ LYS A 10 -1.240 3.004 6.691 1.00 1.00 N ATOM 0 H LYS A 10 0.824 -1.250 6.299 1.00 1.00 H new ATOM 0 HA LYS A 10 1.745 -0.134 3.735 1.00 1.00 H new ATOM 0 HB2 LYS A 10 3.019 0.101 6.441 1.00 1.00 H new ATOM 0 HB3 LYS A 10 3.190 1.150 5.049 1.00 1.00 H new ATOM 0 HG2 LYS A 10 0.777 0.832 6.851 1.00 1.00 H new ATOM 0 HG3 LYS A 10 1.782 2.253 6.649 1.00 1.00 H new ATOM 0 HD2 LYS A 10 0.714 2.938 4.777 1.00 1.00 H new ATOM 0 HD3 LYS A 10 0.389 1.309 4.218 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -1.691 2.457 4.711 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -1.478 1.109 5.810 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -2.243 3.063 6.958 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -0.688 2.644 7.496 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -0.895 3.950 6.431 1.00 1.00 H new ATOM 158 N ARG A 11 3.967 -1.418 3.517 1.00 1.00 N ATOM 159 CA ARG A 11 5.202 -2.164 3.357 1.00 1.00 C ATOM 160 C ARG A 11 6.298 -1.132 3.128 1.00 1.00 C ATOM 161 O ARG A 11 6.062 0.068 3.296 1.00 1.00 O ATOM 162 CB ARG A 11 5.036 -3.205 2.228 1.00 1.00 C ATOM 163 CG ARG A 11 4.596 -4.557 2.815 1.00 1.00 C ATOM 164 CD ARG A 11 4.714 -5.689 1.791 1.00 1.00 C ATOM 165 NE ARG A 11 4.552 -7.001 2.436 1.00 1.00 N ATOM 166 CZ ARG A 11 5.485 -7.943 2.616 1.00 1.00 C ATOM 167 NH1 ARG A 11 6.710 -7.847 2.102 1.00 1.00 N ATOM 168 NH2 ARG A 11 5.175 -9.001 3.347 1.00 1.00 N ATOM 0 H ARG A 11 3.850 -0.680 2.822 1.00 1.00 H new ATOM 0 HA ARG A 11 5.473 -2.752 4.234 1.00 1.00 H new ATOM 0 HB2 ARG A 11 4.297 -2.856 1.506 1.00 1.00 H new ATOM 0 HB3 ARG A 11 5.977 -3.322 1.690 1.00 1.00 H new ATOM 0 HG2 ARG A 11 5.207 -4.791 3.687 1.00 1.00 H new ATOM 0 HG3 ARG A 11 3.564 -4.485 3.159 1.00 1.00 H new ATOM 0 HD2 ARG A 11 3.957 -5.564 1.017 1.00 1.00 H new ATOM 0 HD3 ARG A 11 5.685 -5.639 1.298 1.00 1.00 H new ATOM 0 HE ARG A 11 3.619 -7.218 2.787 1.00 1.00 H new ATOM 0 HH11 ARG A 11 6.967 -7.031 1.546 1.00 1.00 H new ATOM 0 HH12 ARG A 11 7.391 -8.589 2.264 1.00 1.00 H new ATOM 0 HH21 ARG A 11 4.244 -9.083 3.757 1.00 1.00 H new ATOM 0 HH22 ARG A 11 5.866 -9.735 3.501 1.00 1.00 H new ATOM 182 N MET A 12 7.502 -1.575 2.799 1.00 1.00 N ATOM 183 CA MET A 12 8.470 -0.730 2.137 1.00 1.00 C ATOM 184 C MET A 12 8.886 -1.461 0.873 1.00 1.00 C ATOM 185 O MET A 12 8.777 -2.687 0.793 1.00 1.00 O ATOM 186 CB MET A 12 9.694 -0.406 3.011 1.00 1.00 C ATOM 187 CG MET A 12 9.407 0.532 4.186 1.00 1.00 C ATOM 188 SD MET A 12 8.817 -0.276 5.695 1.00 1.00 S ATOM 189 CE MET A 12 8.677 1.178 6.767 1.00 1.00 C ATOM 0 H MET A 12 7.829 -2.523 2.984 1.00 1.00 H new ATOM 0 HA MET A 12 8.018 0.237 1.918 1.00 1.00 H new ATOM 0 HB2 MET A 12 10.104 -1.338 3.399 1.00 1.00 H new ATOM 0 HB3 MET A 12 10.463 0.044 2.383 1.00 1.00 H new ATOM 0 HG2 MET A 12 10.318 1.083 4.421 1.00 1.00 H new ATOM 0 HG3 MET A 12 8.664 1.265 3.871 1.00 1.00 H new ATOM 0 HE1 MET A 12 8.323 0.872 7.751 1.00 1.00 H new ATOM 0 HE2 MET A 12 9.653 1.653 6.865 1.00 1.00 H new ATOM 0 HE3 MET A 12 7.971 1.885 6.331 1.00 1.00 H new ATOM 199 N SER A 13 9.390 -0.704 -0.093 1.00 1.00 N ATOM 200 CA SER A 13 10.223 -1.227 -1.157 1.00 1.00 C ATOM 201 C SER A 13 11.594 -0.591 -0.978 1.00 1.00 C ATOM 202 O SER A 13 11.724 0.495 -0.396 1.00 1.00 O ATOM 203 CB SER A 13 9.602 -0.919 -2.519 1.00 1.00 C ATOM 204 OG SER A 13 10.356 -1.529 -3.538 1.00 1.00 O ATOM 0 H SER A 13 9.227 0.301 -0.156 1.00 1.00 H new ATOM 0 HA SER A 13 10.312 -2.312 -1.114 1.00 1.00 H new ATOM 0 HB2 SER A 13 8.574 -1.280 -2.550 1.00 1.00 H new ATOM 0 HB3 SER A 13 9.566 0.159 -2.677 1.00 1.00 H new ATOM 0 HG SER A 13 9.952 -1.329 -4.408 1.00 1.00 H new ATOM 210 N ARG A 14 12.632 -1.274 -1.454 1.00 1.00 N ATOM 211 CA ARG A 14 13.999 -0.768 -1.383 1.00 1.00 C ATOM 212 C ARG A 14 14.264 0.113 -2.605 1.00 1.00 C ATOM 213 O ARG A 14 15.167 0.948 -2.547 1.00 1.00 O ATOM 214 CB ARG A 14 14.982 -1.937 -1.201 1.00 1.00 C ATOM 215 CG ARG A 14 14.653 -2.744 0.075 1.00 1.00 C ATOM 216 CD ARG A 14 15.246 -4.153 0.058 1.00 1.00 C ATOM 217 NE ARG A 14 14.672 -4.957 1.144 1.00 1.00 N ATOM 218 CZ ARG A 14 14.777 -6.274 1.320 1.00 1.00 C ATOM 219 NH1 ARG A 14 15.555 -7.026 0.548 1.00 1.00 N ATOM 220 NH2 ARG A 14 14.085 -6.826 2.304 1.00 1.00 N ATOM 0 H ARG A 14 12.550 -2.189 -1.897 1.00 1.00 H new ATOM 0 HA ARG A 14 14.148 -0.133 -0.510 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.939 -2.592 -2.071 1.00 1.00 H new ATOM 0 HB3 ARG A 14 16.001 -1.554 -1.141 1.00 1.00 H new ATOM 0 HG2 ARG A 14 15.030 -2.207 0.945 1.00 1.00 H new ATOM 0 HG3 ARG A 14 13.571 -2.812 0.187 1.00 1.00 H new ATOM 0 HD2 ARG A 14 15.045 -4.629 -0.902 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.329 -4.101 0.167 1.00 1.00 H new ATOM 0 HE ARG A 14 14.131 -4.450 1.844 1.00 1.00 H new ATOM 0 HH11 ARG A 14 16.093 -6.597 -0.205 1.00 1.00 H new ATOM 0 HH12 ARG A 14 15.614 -8.032 0.709 1.00 1.00 H new ATOM 0 HH21 ARG A 14 13.494 -6.246 2.900 1.00 1.00 H new ATOM 0 HH22 ARG A 14 14.142 -7.831 2.466 1.00 1.00 H new ATOM 234 N SER A 15 13.430 0.003 -3.646 1.00 1.00 N ATOM 235 CA SER A 15 13.220 0.980 -4.686 1.00 1.00 C ATOM 236 C SER A 15 12.912 2.332 -4.050 1.00 1.00 C ATOM 237 O SER A 15 11.914 2.447 -3.336 1.00 1.00 O ATOM 238 CB SER A 15 12.068 0.532 -5.587 1.00 1.00 C ATOM 239 OG SER A 15 12.314 -0.768 -6.086 1.00 1.00 O ATOM 0 H SER A 15 12.854 -0.828 -3.780 1.00 1.00 H new ATOM 0 HA SER A 15 14.119 1.073 -5.296 1.00 1.00 H new ATOM 0 HB2 SER A 15 11.133 0.543 -5.027 1.00 1.00 H new ATOM 0 HB3 SER A 15 11.952 1.231 -6.415 1.00 1.00 H new ATOM 0 HG SER A 15 11.569 -1.045 -6.660 1.00 1.00 H new ATOM 245 N SER A 16 13.829 3.284 -4.231 1.00 1.00 N ATOM 246 CA SER A 16 14.049 4.566 -3.556 1.00 1.00 C ATOM 247 C SER A 16 13.875 4.615 -2.024 1.00 1.00 C ATOM 248 O SER A 16 14.304 5.598 -1.414 1.00 1.00 O ATOM 249 CB SER A 16 13.350 5.713 -4.302 1.00 1.00 C ATOM 250 OG SER A 16 11.978 5.877 -4.003 1.00 1.00 O ATOM 0 H SER A 16 14.534 3.154 -4.957 1.00 1.00 H new ATOM 0 HA SER A 16 15.127 4.711 -3.627 1.00 1.00 H new ATOM 0 HB2 SER A 16 13.869 6.644 -4.073 1.00 1.00 H new ATOM 0 HB3 SER A 16 13.454 5.545 -5.374 1.00 1.00 H new ATOM 0 HG SER A 16 11.857 6.676 -3.448 1.00 1.00 H new ATOM 256 N GLY A 17 13.357 3.578 -1.368 1.00 1.00 N ATOM 257 CA GLY A 17 13.004 3.550 0.039 1.00 1.00 C ATOM 258 C GLY A 17 11.626 4.138 0.271 1.00 1.00 C ATOM 259 O GLY A 17 11.476 5.042 1.093 1.00 1.00 O ATOM 0 H GLY A 17 13.165 2.691 -1.834 1.00 1.00 H new ATOM 0 HA2 GLY A 17 13.030 2.523 0.403 1.00 1.00 H new ATOM 0 HA3 GLY A 17 13.742 4.110 0.613 1.00 1.00 H new ATOM 263 N ARG A 18 10.630 3.654 -0.469 1.00 1.00 N ATOM 264 CA ARG A 18 9.255 4.130 -0.366 1.00 1.00 C ATOM 265 C ARG A 18 8.447 3.242 0.552 1.00 1.00 C ATOM 266 O ARG A 18 8.729 2.050 0.666 1.00 1.00 O ATOM 267 CB ARG A 18 8.591 4.103 -1.740 1.00 1.00 C ATOM 268 CG ARG A 18 9.371 4.871 -2.809 1.00 1.00 C ATOM 269 CD ARG A 18 8.598 5.027 -4.123 1.00 1.00 C ATOM 270 NE ARG A 18 7.800 6.261 -4.172 1.00 1.00 N ATOM 271 CZ ARG A 18 8.297 7.485 -4.390 1.00 1.00 C ATOM 272 NH1 ARG A 18 9.599 7.689 -4.564 1.00 1.00 N ATOM 273 NH2 ARG A 18 7.476 8.523 -4.437 1.00 1.00 N ATOM 0 H ARG A 18 10.757 2.916 -1.161 1.00 1.00 H new ATOM 0 HA ARG A 18 9.284 5.145 0.030 1.00 1.00 H new ATOM 0 HB2 ARG A 18 8.476 3.067 -2.059 1.00 1.00 H new ATOM 0 HB3 ARG A 18 7.589 4.525 -1.659 1.00 1.00 H new ATOM 0 HG2 ARG A 18 9.625 5.859 -2.425 1.00 1.00 H new ATOM 0 HG3 ARG A 18 10.310 4.354 -3.006 1.00 1.00 H new ATOM 0 HD2 ARG A 18 9.301 5.021 -4.956 1.00 1.00 H new ATOM 0 HD3 ARG A 18 7.940 4.169 -4.256 1.00 1.00 H new ATOM 0 HE ARG A 18 6.793 6.178 -4.029 1.00 1.00 H new ATOM 0 HH11 ARG A 18 10.247 6.902 -4.533 1.00 1.00 H new ATOM 0 HH12 ARG A 18 9.950 8.633 -4.728 1.00 1.00 H new ATOM 0 HH21 ARG A 18 6.473 8.387 -4.308 1.00 1.00 H new ATOM 0 HH22 ARG A 18 7.846 9.459 -4.603 1.00 1.00 H new ATOM 287 N VAL A 19 7.357 3.791 1.073 1.00 1.00 N ATOM 288 CA VAL A 19 6.411 3.123 1.935 1.00 1.00 C ATOM 289 C VAL A 19 5.179 2.824 1.084 1.00 1.00 C ATOM 290 O VAL A 19 4.091 3.350 1.318 1.00 1.00 O ATOM 291 CB VAL A 19 6.230 4.011 3.189 1.00 1.00 C ATOM 292 CG1 VAL A 19 5.449 5.322 2.988 1.00 1.00 C ATOM 293 CG2 VAL A 19 5.601 3.232 4.349 1.00 1.00 C ATOM 0 H VAL A 19 7.103 4.762 0.892 1.00 1.00 H new ATOM 0 HA VAL A 19 6.720 2.156 2.331 1.00 1.00 H new ATOM 0 HB VAL A 19 7.253 4.305 3.424 1.00 1.00 H new ATOM 0 HG11 VAL A 19 5.387 5.858 3.935 1.00 1.00 H new ATOM 0 HG12 VAL A 19 5.962 5.942 2.253 1.00 1.00 H new ATOM 0 HG13 VAL A 19 4.443 5.096 2.633 1.00 1.00 H new ATOM 0 HG21 VAL A 19 5.490 3.890 5.211 1.00 1.00 H new ATOM 0 HG22 VAL A 19 4.622 2.860 4.048 1.00 1.00 H new ATOM 0 HG23 VAL A 19 6.243 2.392 4.614 1.00 1.00 H new ATOM 303 N TYR A 20 5.351 2.048 0.007 1.00 1.00 N ATOM 304 CA TYR A 20 4.187 1.654 -0.776 1.00 1.00 C ATOM 305 C TYR A 20 3.289 0.799 0.122 1.00 1.00 C ATOM 306 O TYR A 20 3.773 0.104 1.024 1.00 1.00 O ATOM 307 CB TYR A 20 4.556 0.933 -2.080 1.00 1.00 C ATOM 308 CG TYR A 20 4.779 -0.555 -1.922 1.00 1.00 C ATOM 309 CD1 TYR A 20 6.010 -1.064 -1.513 1.00 1.00 C ATOM 310 CD2 TYR A 20 3.716 -1.434 -2.131 1.00 1.00 C ATOM 311 CE1 TYR A 20 6.162 -2.452 -1.327 1.00 1.00 C ATOM 312 CE2 TYR A 20 3.840 -2.815 -1.924 1.00 1.00 C ATOM 313 CZ TYR A 20 5.081 -3.335 -1.517 1.00 1.00 C ATOM 314 OH TYR A 20 5.261 -4.673 -1.335 1.00 1.00 O ATOM 0 H TYR A 20 6.248 1.696 -0.328 1.00 1.00 H new ATOM 0 HA TYR A 20 3.653 2.548 -1.100 1.00 1.00 H new ATOM 0 HB2 TYR A 20 3.762 1.095 -2.809 1.00 1.00 H new ATOM 0 HB3 TYR A 20 5.461 1.384 -2.488 1.00 1.00 H new ATOM 0 HD1 TYR A 20 6.843 -0.398 -1.340 1.00 1.00 H new ATOM 0 HD2 TYR A 20 2.768 -1.038 -2.463 1.00 1.00 H new ATOM 0 HE1 TYR A 20 7.124 -2.846 -1.034 1.00 1.00 H new ATOM 0 HE2 TYR A 20 2.995 -3.470 -2.075 1.00 1.00 H new ATOM 0 HH TYR A 20 4.418 -5.143 -1.504 1.00 1.00 H new ATOM 324 N TYR A 21 1.984 0.854 -0.108 1.00 1.00 N ATOM 325 CA TYR A 21 1.038 0.049 0.647 1.00 1.00 C ATOM 326 C TYR A 21 0.750 -1.202 -0.148 1.00 1.00 C ATOM 327 O TYR A 21 0.828 -1.185 -1.373 1.00 1.00 O ATOM 328 CB TYR A 21 -0.256 0.812 0.894 1.00 1.00 C ATOM 329 CG TYR A 21 -0.149 2.116 1.655 1.00 1.00 C ATOM 330 CD1 TYR A 21 1.067 2.659 2.097 1.00 1.00 C ATOM 331 CD2 TYR A 21 -1.339 2.748 2.033 1.00 1.00 C ATOM 332 CE1 TYR A 21 1.090 3.902 2.718 1.00 1.00 C ATOM 333 CE2 TYR A 21 -1.320 3.940 2.782 1.00 1.00 C ATOM 334 CZ TYR A 21 -0.098 4.573 3.061 1.00 1.00 C ATOM 335 OH TYR A 21 -0.071 5.698 3.828 1.00 1.00 O ATOM 0 H TYR A 21 1.556 1.451 -0.816 1.00 1.00 H new ATOM 0 HA TYR A 21 1.466 -0.200 1.618 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.717 1.020 -0.072 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -0.937 0.157 1.438 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.986 2.110 1.954 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -2.286 2.315 1.746 1.00 1.00 H new ATOM 0 HE1 TYR A 21 2.041 4.363 2.942 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -2.244 4.367 3.142 1.00 1.00 H new ATOM 0 HH TYR A 21 -0.985 6.025 3.962 1.00 1.00 H new ATOM 345 N PHE A 22 0.379 -2.272 0.535 1.00 1.00 N ATOM 346 CA PHE A 22 0.246 -3.582 -0.050 1.00 1.00 C ATOM 347 C PHE A 22 -1.121 -4.139 0.341 1.00 1.00 C ATOM 348 O PHE A 22 -1.420 -4.260 1.529 1.00 1.00 O ATOM 349 CB PHE A 22 1.436 -4.424 0.423 1.00 1.00 C ATOM 350 CG PHE A 22 1.268 -5.898 0.157 1.00 1.00 C ATOM 351 CD1 PHE A 22 1.345 -6.378 -1.163 1.00 1.00 C ATOM 352 CD2 PHE A 22 0.975 -6.780 1.214 1.00 1.00 C ATOM 353 CE1 PHE A 22 1.129 -7.738 -1.422 1.00 1.00 C ATOM 354 CE2 PHE A 22 0.743 -8.138 0.947 1.00 1.00 C ATOM 355 CZ PHE A 22 0.806 -8.617 -0.371 1.00 1.00 C ATOM 0 H PHE A 22 0.159 -2.247 1.531 1.00 1.00 H new ATOM 0 HA PHE A 22 0.276 -3.576 -1.140 1.00 1.00 H new ATOM 0 HB2 PHE A 22 2.340 -4.073 -0.074 1.00 1.00 H new ATOM 0 HB3 PHE A 22 1.579 -4.269 1.492 1.00 1.00 H new ATOM 0 HD1 PHE A 22 1.570 -5.701 -1.974 1.00 1.00 H new ATOM 0 HD2 PHE A 22 0.929 -6.412 2.228 1.00 1.00 H new ATOM 0 HE1 PHE A 22 1.211 -8.113 -2.431 1.00 1.00 H new ATOM 0 HE2 PHE A 22 0.516 -8.816 1.757 1.00 1.00 H new ATOM 0 HZ PHE A 22 0.607 -9.658 -0.578 1.00 1.00 H new ATOM 365 N ASN A 23 -1.966 -4.391 -0.661 1.00 1.00 N ATOM 366 CA ASN A 23 -3.246 -5.088 -0.537 1.00 1.00 C ATOM 367 C ASN A 23 -3.002 -6.565 -0.246 1.00 1.00 C ATOM 368 O ASN A 23 -1.908 -7.055 -0.488 1.00 1.00 O ATOM 369 CB ASN A 23 -3.997 -5.011 -1.873 1.00 1.00 C ATOM 370 CG ASN A 23 -5.407 -5.579 -1.819 1.00 1.00 C ATOM 371 OD1 ASN A 23 -5.693 -6.584 -2.451 1.00 1.00 O ATOM 372 ND2 ASN A 23 -6.318 -5.016 -1.055 1.00 1.00 N ATOM 0 H ASN A 23 -1.768 -4.103 -1.619 1.00 1.00 H new ATOM 0 HA ASN A 23 -3.819 -4.624 0.266 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -4.047 -3.970 -2.191 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -3.427 -5.549 -2.631 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -7.253 -5.419 -0.995 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -6.089 -4.176 -0.523 1.00 1.00 H new ATOM 379 N HIS A 24 -4.041 -7.303 0.141 1.00 1.00 N ATOM 380 CA HIS A 24 -3.953 -8.713 0.492 1.00 1.00 C ATOM 381 C HIS A 24 -4.774 -9.672 -0.380 1.00 1.00 C ATOM 382 O HIS A 24 -4.874 -10.849 -0.046 1.00 1.00 O ATOM 383 CB HIS A 24 -4.369 -8.843 1.963 1.00 1.00 C ATOM 384 CG HIS A 24 -5.866 -8.697 2.223 1.00 1.00 C ATOM 385 ND1 HIS A 24 -6.744 -7.768 1.711 1.00 1.00 N ATOM 386 CD2 HIS A 24 -6.624 -9.514 3.009 1.00 1.00 C ATOM 387 CE1 HIS A 24 -7.969 -8.022 2.211 1.00 1.00 C ATOM 388 NE2 HIS A 24 -7.943 -9.085 3.015 1.00 1.00 N ATOM 0 H HIS A 24 -4.986 -6.926 0.220 1.00 1.00 H new ATOM 0 HA HIS A 24 -2.923 -9.021 0.314 1.00 1.00 H new ATOM 0 HB2 HIS A 24 -4.044 -9.816 2.333 1.00 1.00 H new ATOM 0 HB3 HIS A 24 -3.839 -8.088 2.543 1.00 1.00 H new ATOM 0 HD1 HIS A 24 -6.507 -7.016 1.064 1.00 1.00 H new ATOM 0 HD2 HIS A 24 -6.251 -10.372 3.549 1.00 1.00 H new ATOM 0 HE1 HIS A 24 -8.853 -7.442 1.990 1.00 1.00 H new ATOM 396 N ILE A 25 -5.416 -9.202 -1.451 1.00 1.00 N ATOM 397 CA ILE A 25 -6.328 -9.998 -2.280 1.00 1.00 C ATOM 398 C ILE A 25 -5.876 -9.926 -3.726 1.00 1.00 C ATOM 399 O ILE A 25 -5.720 -10.948 -4.395 1.00 1.00 O ATOM 400 CB ILE A 25 -7.787 -9.565 -2.009 1.00 1.00 C ATOM 401 CG1 ILE A 25 -8.160 -10.081 -0.602 1.00 1.00 C ATOM 402 CG2 ILE A 25 -8.775 -10.102 -3.062 1.00 1.00 C ATOM 403 CD1 ILE A 25 -9.452 -9.512 -0.022 1.00 1.00 C ATOM 0 H ILE A 25 -5.316 -8.240 -1.774 1.00 1.00 H new ATOM 0 HA ILE A 25 -6.299 -11.056 -2.021 1.00 1.00 H new ATOM 0 HB ILE A 25 -7.856 -8.479 -2.068 1.00 1.00 H new ATOM 0 HG12 ILE A 25 -8.246 -11.167 -0.642 1.00 1.00 H new ATOM 0 HG13 ILE A 25 -7.342 -9.851 0.081 1.00 1.00 H new ATOM 0 HG21 ILE A 25 -9.783 -9.766 -2.820 1.00 1.00 H new ATOM 0 HG22 ILE A 25 -8.495 -9.729 -4.047 1.00 1.00 H new ATOM 0 HG23 ILE A 25 -8.747 -11.192 -3.065 1.00 1.00 H new ATOM 0 HD11 ILE A 25 -9.625 -9.936 0.967 1.00 1.00 H new ATOM 0 HD12 ILE A 25 -9.369 -8.428 0.058 1.00 1.00 H new ATOM 0 HD13 ILE A 25 -10.287 -9.765 -0.676 1.00 1.00 H new ATOM 415 N THR A 26 -5.616 -8.721 -4.206 1.00 1.00 N ATOM 416 CA THR A 26 -5.034 -8.468 -5.508 1.00 1.00 C ATOM 417 C THR A 26 -3.514 -8.345 -5.373 1.00 1.00 C ATOM 418 O THR A 26 -2.786 -8.379 -6.366 1.00 1.00 O ATOM 419 CB THR A 26 -5.736 -7.253 -6.136 1.00 1.00 C ATOM 420 OG1 THR A 26 -5.147 -6.024 -5.759 1.00 1.00 O ATOM 421 CG2 THR A 26 -7.224 -7.170 -5.742 1.00 1.00 C ATOM 0 H THR A 26 -5.811 -7.868 -3.682 1.00 1.00 H new ATOM 0 HA THR A 26 -5.194 -9.297 -6.197 1.00 1.00 H new ATOM 0 HB THR A 26 -5.630 -7.406 -7.210 1.00 1.00 H new ATOM 0 HG1 THR A 26 -5.629 -5.285 -6.186 1.00 1.00 H new ATOM 0 HG21 THR A 26 -7.676 -6.296 -6.210 1.00 1.00 H new ATOM 0 HG22 THR A 26 -7.740 -8.069 -6.078 1.00 1.00 H new ATOM 0 HG23 THR A 26 -7.309 -7.086 -4.659 1.00 1.00 H new ATOM 429 N ASN A 27 -3.036 -8.266 -4.124 1.00 1.00 N ATOM 430 CA ASN A 27 -1.643 -8.172 -3.702 1.00 1.00 C ATOM 431 C ASN A 27 -0.894 -7.080 -4.477 1.00 1.00 C ATOM 432 O ASN A 27 0.289 -7.218 -4.786 1.00 1.00 O ATOM 433 CB ASN A 27 -1.013 -9.580 -3.698 1.00 1.00 C ATOM 434 CG ASN A 27 -1.600 -10.495 -2.631 1.00 1.00 C ATOM 435 OD1 ASN A 27 -2.203 -10.034 -1.674 1.00 1.00 O ATOM 436 ND2 ASN A 27 -1.453 -11.798 -2.749 1.00 1.00 N ATOM 0 H ASN A 27 -3.668 -8.267 -3.324 1.00 1.00 H new ATOM 0 HA ASN A 27 -1.567 -7.826 -2.671 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -1.154 -10.037 -4.677 1.00 1.00 H new ATOM 0 HB3 ASN A 27 0.062 -9.490 -3.540 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -1.842 -12.421 -2.042 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -0.950 -12.184 -3.548 1.00 1.00 H new ATOM 443 N ALA A 28 -1.605 -6.000 -4.825 1.00 1.00 N ATOM 444 CA ALA A 28 -1.089 -4.825 -5.512 1.00 1.00 C ATOM 445 C ALA A 28 -0.165 -4.002 -4.605 1.00 1.00 C ATOM 446 O ALA A 28 -0.139 -4.193 -3.387 1.00 1.00 O ATOM 447 CB ALA A 28 -2.270 -3.965 -5.977 1.00 1.00 C ATOM 0 H ALA A 28 -2.602 -5.925 -4.622 1.00 1.00 H new ATOM 0 HA ALA A 28 -0.500 -5.152 -6.369 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -1.895 -3.081 -6.493 1.00 1.00 H new ATOM 0 HB2 ALA A 28 -2.896 -4.544 -6.656 1.00 1.00 H new ATOM 0 HB3 ALA A 28 -2.859 -3.658 -5.113 1.00 1.00 H new ATOM 453 N SER A 29 0.525 -3.030 -5.204 1.00 1.00 N ATOM 454 CA SER A 29 1.382 -2.049 -4.555 1.00 1.00 C ATOM 455 C SER A 29 0.898 -0.643 -4.943 1.00 1.00 C ATOM 456 O SER A 29 0.378 -0.471 -6.052 1.00 1.00 O ATOM 457 CB SER A 29 2.847 -2.307 -4.955 1.00 1.00 C ATOM 458 OG SER A 29 3.013 -2.619 -6.329 1.00 1.00 O ATOM 0 H SER A 29 0.495 -2.903 -6.216 1.00 1.00 H new ATOM 0 HA SER A 29 1.328 -2.132 -3.469 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.441 -1.425 -4.717 1.00 1.00 H new ATOM 0 HB3 SER A 29 3.240 -3.127 -4.354 1.00 1.00 H new ATOM 0 HG SER A 29 3.963 -2.769 -6.518 1.00 1.00 H new ATOM 464 N GLN A 30 1.032 0.356 -4.056 1.00 1.00 N ATOM 465 CA GLN A 30 0.371 1.661 -4.256 1.00 1.00 C ATOM 466 C GLN A 30 0.835 2.757 -3.292 1.00 1.00 C ATOM 467 O GLN A 30 1.656 2.515 -2.410 1.00 1.00 O ATOM 468 CB GLN A 30 -1.158 1.499 -4.106 1.00 1.00 C ATOM 469 CG GLN A 30 -1.970 1.772 -5.381 1.00 1.00 C ATOM 470 CD GLN A 30 -2.643 3.145 -5.354 1.00 1.00 C ATOM 471 OE1 GLN A 30 -1.986 4.157 -5.127 1.00 1.00 O ATOM 472 NE2 GLN A 30 -3.952 3.231 -5.523 1.00 1.00 N ATOM 0 H GLN A 30 1.585 0.290 -3.202 1.00 1.00 H new ATOM 0 HA GLN A 30 0.650 1.979 -5.261 1.00 1.00 H new ATOM 0 HB2 GLN A 30 -1.369 0.484 -3.770 1.00 1.00 H new ATOM 0 HB3 GLN A 30 -1.504 2.173 -3.322 1.00 1.00 H new ATOM 0 HG2 GLN A 30 -1.313 1.708 -6.249 1.00 1.00 H new ATOM 0 HG3 GLN A 30 -2.730 0.999 -5.499 1.00 1.00 H new ATOM 0 HE21 GLN A 30 -4.498 2.390 -5.712 1.00 1.00 H new ATOM 0 HE22 GLN A 30 -4.415 4.138 -5.465 1.00 1.00 H new ATOM 481 N TRP A 31 0.251 3.950 -3.450 1.00 1.00 N ATOM 482 CA TRP A 31 0.693 5.232 -2.923 1.00 1.00 C ATOM 483 C TRP A 31 -0.432 6.062 -2.281 1.00 1.00 C ATOM 484 O TRP A 31 -0.170 7.109 -1.687 1.00 1.00 O ATOM 485 CB TRP A 31 1.223 6.027 -4.116 1.00 1.00 C ATOM 486 CG TRP A 31 2.090 5.270 -5.080 1.00 1.00 C ATOM 487 CD1 TRP A 31 1.710 4.947 -6.337 1.00 1.00 C ATOM 488 CD2 TRP A 31 3.381 4.610 -4.873 1.00 1.00 C ATOM 489 NE1 TRP A 31 2.681 4.172 -6.928 1.00 1.00 N ATOM 490 CE2 TRP A 31 3.727 3.924 -6.074 1.00 1.00 C ATOM 491 CE3 TRP A 31 4.293 4.500 -3.800 1.00 1.00 C ATOM 492 CZ2 TRP A 31 4.907 3.182 -6.211 1.00 1.00 C ATOM 493 CZ3 TRP A 31 5.457 3.725 -3.913 1.00 1.00 C ATOM 494 CH2 TRP A 31 5.774 3.072 -5.116 1.00 1.00 C ATOM 0 H TRP A 31 -0.608 4.044 -3.992 1.00 1.00 H new ATOM 0 HA TRP A 31 1.432 5.041 -2.145 1.00 1.00 H new ATOM 0 HB2 TRP A 31 0.372 6.432 -4.664 1.00 1.00 H new ATOM 0 HB3 TRP A 31 1.791 6.877 -3.737 1.00 1.00 H new ATOM 0 HD1 TRP A 31 0.786 5.251 -6.805 1.00 1.00 H new ATOM 0 HE1 TRP A 31 2.630 3.824 -7.885 1.00 1.00 H new ATOM 0 HE3 TRP A 31 4.091 5.022 -2.876 1.00 1.00 H new ATOM 0 HZ2 TRP A 31 5.145 2.701 -7.148 1.00 1.00 H new ATOM 0 HZ3 TRP A 31 6.118 3.629 -3.064 1.00 1.00 H new ATOM 0 HH2 TRP A 31 6.680 2.489 -5.196 1.00 1.00 H new ATOM 505 N GLU A 32 -1.688 5.689 -2.498 1.00 1.00 N ATOM 506 CA GLU A 32 -2.878 6.303 -1.870 1.00 1.00 C ATOM 507 C GLU A 32 -2.972 5.924 -0.373 1.00 1.00 C ATOM 508 O GLU A 32 -2.077 5.245 0.130 1.00 1.00 O ATOM 509 CB GLU A 32 -4.133 5.915 -2.685 1.00 1.00 C ATOM 510 CG GLU A 32 -4.656 7.059 -3.568 1.00 1.00 C ATOM 511 CD GLU A 32 -5.458 8.097 -2.774 1.00 1.00 C ATOM 512 OE1 GLU A 32 -5.220 8.239 -1.552 1.00 1.00 O ATOM 513 OE2 GLU A 32 -6.350 8.746 -3.375 1.00 1.00 O ATOM 0 H GLU A 32 -1.926 4.928 -3.134 1.00 1.00 H new ATOM 0 HA GLU A 32 -2.797 7.390 -1.889 1.00 1.00 H new ATOM 0 HB2 GLU A 32 -3.899 5.056 -3.314 1.00 1.00 H new ATOM 0 HB3 GLU A 32 -4.922 5.603 -2.000 1.00 1.00 H new ATOM 0 HG2 GLU A 32 -3.814 7.551 -4.055 1.00 1.00 H new ATOM 0 HG3 GLU A 32 -5.284 6.646 -4.357 1.00 1.00 H new ATOM 520 N ARG A 33 -4.036 6.321 0.352 1.00 1.00 N ATOM 521 CA ARG A 33 -4.274 5.887 1.749 1.00 1.00 C ATOM 522 C ARG A 33 -5.654 5.247 1.942 1.00 1.00 C ATOM 523 O ARG A 33 -6.633 5.941 1.676 1.00 1.00 O ATOM 524 CB ARG A 33 -4.090 7.022 2.774 1.00 1.00 C ATOM 525 CG ARG A 33 -2.746 7.759 2.704 1.00 1.00 C ATOM 526 CD ARG A 33 -2.831 8.962 1.766 1.00 1.00 C ATOM 527 NE ARG A 33 -1.581 9.727 1.742 1.00 1.00 N ATOM 528 CZ ARG A 33 -1.454 10.956 1.238 1.00 1.00 C ATOM 529 NH1 ARG A 33 -2.489 11.571 0.679 1.00 1.00 N ATOM 530 NH2 ARG A 33 -0.279 11.563 1.281 1.00 1.00 N ATOM 0 H ARG A 33 -4.754 6.949 -0.009 1.00 1.00 H new ATOM 0 HA ARG A 33 -3.510 5.132 1.935 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -4.891 7.748 2.635 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -4.206 6.607 3.775 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -2.456 8.090 3.701 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -1.970 7.076 2.357 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.067 8.620 0.758 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.648 9.611 2.082 1.00 1.00 H new ATOM 0 HE ARG A 33 -0.750 9.289 2.139 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -3.395 11.104 0.631 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -2.379 12.510 0.297 1.00 1.00 H new ATOM 0 HH21 ARG A 33 0.524 11.091 1.698 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -0.176 12.502 0.897 1.00 1.00 H new ATOM 544 N PRO A 34 -5.787 3.953 2.318 1.00 1.00 N ATOM 545 CA PRO A 34 -7.079 3.299 2.246 1.00 1.00 C ATOM 546 C PRO A 34 -8.014 3.738 3.359 1.00 1.00 C ATOM 547 O PRO A 34 -7.594 3.976 4.492 1.00 1.00 O ATOM 548 CB PRO A 34 -6.846 1.795 2.232 1.00 1.00 C ATOM 549 CG PRO A 34 -5.372 1.566 2.478 1.00 1.00 C ATOM 550 CD PRO A 34 -4.743 2.965 2.561 1.00 1.00 C ATOM 0 HA PRO A 34 -7.588 3.593 1.328 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -7.444 1.306 3.001 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -7.147 1.368 1.275 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -5.211 1.009 3.401 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -4.926 0.983 1.672 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -4.294 3.121 3.542 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -3.946 3.067 1.825 1.00 1.00 H new ATOM 558 N SER A 35 -9.299 3.810 3.030 1.00 1.00 N ATOM 559 CA SER A 35 -10.457 3.869 3.908 1.00 1.00 C ATOM 560 C SER A 35 -11.641 3.653 2.968 1.00 1.00 C ATOM 561 O SER A 35 -11.830 4.455 2.049 1.00 1.00 O ATOM 562 CB SER A 35 -10.603 5.229 4.605 1.00 1.00 C ATOM 563 OG SER A 35 -9.492 5.561 5.419 1.00 1.00 O ATOM 0 H SER A 35 -9.580 3.830 2.050 1.00 1.00 H new ATOM 0 HA SER A 35 -10.379 3.133 4.708 1.00 1.00 H new ATOM 0 HB2 SER A 35 -10.737 6.004 3.850 1.00 1.00 H new ATOM 0 HB3 SER A 35 -11.505 5.221 5.218 1.00 1.00 H new ATOM 0 HG SER A 35 -8.829 4.841 5.377 1.00 1.00 H new ATOM 569 N GLY A 36 -12.388 2.566 3.135 1.00 1.00 N ATOM 570 CA GLY A 36 -13.649 2.362 2.441 1.00 1.00 C ATOM 571 C GLY A 36 -14.725 2.738 3.421 1.00 1.00 C ATOM 572 O GLY A 36 -14.881 1.985 4.404 1.00 1.00 O ATOM 573 OXT GLY A 36 -15.367 3.794 3.260 1.00 1.00 O ATOM 0 H GLY A 36 -12.132 1.801 3.759 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -13.705 2.979 1.544 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -13.756 1.325 2.122 1.00 1.00 H new