USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 432 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 14 GLN : amide:sc= -1.08 X(o=-3.6,f=-3.8) USER MOD Set 1.2: A 19 THR OG1 : rot 50:sc= -2.49! USER MOD Set 2.1: A 18 TYR OH : rot 180:sc= 0.153 USER MOD Set 2.2: A 53 THR OG1 : rot -104:sc= 1.49 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -123:sc= 0.275 USER MOD Single : A 22 HIS : no HD1:sc= -0.735 K(o=-0.74,f=-2.2!) USER MOD Single : A 23 ASN : amide:sc= -2.61 K(o=-2.6,f=-11!) USER MOD Single : A 30 SER OG : rot 180:sc= -0.077 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.405 USER MOD Single : A 35 TYR OH : rot 154:sc= -0.569 USER MOD Single : A 36 THR OG1 : rot -158:sc= -1.47! USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= -0.647 X(o=-0.65,f=-1) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -25:sc= 0.922 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.594 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 5 4.271 6.918 7.373 1.00 10.00 N ATOM 46 CA PRO A 5 4.173 5.455 7.284 1.00 10.00 C ATOM 47 C PRO A 5 5.331 4.838 6.499 1.00 10.00 C ATOM 48 O PRO A 5 5.887 5.466 5.594 1.00 10.00 O ATOM 49 CB PRO A 5 2.847 5.230 6.546 1.00 10.00 C ATOM 50 CG PRO A 5 2.579 6.508 5.835 1.00 10.00 C ATOM 51 CD PRO A 5 3.130 7.583 6.725 1.00 10.00 C ATOM 0 HA PRO A 5 4.215 4.986 8.267 1.00 10.00 H new ATOM 0 HB2 PRO A 5 2.921 4.397 5.846 1.00 10.00 H new ATOM 0 HB3 PRO A 5 2.044 4.990 7.243 1.00 10.00 H new ATOM 0 HG2 PRO A 5 3.061 6.522 4.857 1.00 10.00 H new ATOM 0 HG3 PRO A 5 1.511 6.647 5.666 1.00 10.00 H new ATOM 0 HD2 PRO A 5 3.442 8.458 6.156 1.00 10.00 H new ATOM 0 HD3 PRO A 5 2.393 7.922 7.453 1.00 10.00 H new ATOM 59 N VAL A 6 5.672 3.600 6.867 1.00 10.00 N ATOM 60 CA VAL A 6 6.746 2.825 6.234 1.00 10.00 C ATOM 61 C VAL A 6 8.053 3.644 6.117 1.00 10.00 C ATOM 62 O VAL A 6 8.395 4.417 7.014 1.00 10.00 O ATOM 63 CB VAL A 6 6.301 2.231 4.842 1.00 10.00 C ATOM 64 CG1 VAL A 6 4.901 1.687 4.906 1.00 10.00 C ATOM 65 CG2 VAL A 6 6.382 3.213 3.698 1.00 10.00 C ATOM 0 H VAL A 6 5.204 3.100 7.623 1.00 10.00 H new ATOM 0 HA VAL A 6 6.956 1.979 6.889 1.00 10.00 H new ATOM 0 HB VAL A 6 7.016 1.433 4.641 1.00 10.00 H new ATOM 0 HG11 VAL A 6 4.622 1.285 3.932 1.00 10.00 H new ATOM 0 HG12 VAL A 6 4.852 0.895 5.653 1.00 10.00 H new ATOM 0 HG13 VAL A 6 4.212 2.486 5.179 1.00 10.00 H new ATOM 0 HG21 VAL A 6 6.059 2.727 2.777 1.00 10.00 H new ATOM 0 HG22 VAL A 6 5.735 4.066 3.904 1.00 10.00 H new ATOM 0 HG23 VAL A 6 7.410 3.557 3.586 1.00 10.00 H new ATOM 75 N ALA A 7 8.783 3.428 5.026 1.00 10.00 N ATOM 76 CA ALA A 7 10.011 4.143 4.702 1.00 10.00 C ATOM 77 C ALA A 7 9.820 5.664 4.625 1.00 10.00 C ATOM 78 O ALA A 7 10.787 6.396 4.421 1.00 10.00 O ATOM 79 CB ALA A 7 10.529 3.615 3.376 1.00 10.00 C ATOM 0 H ALA A 7 8.529 2.732 4.325 1.00 10.00 H new ATOM 0 HA ALA A 7 10.727 3.968 5.505 1.00 10.00 H new ATOM 0 HB1 ALA A 7 11.449 4.136 3.112 1.00 10.00 H new ATOM 0 HB2 ALA A 7 10.728 2.547 3.463 1.00 10.00 H new ATOM 0 HB3 ALA A 7 9.782 3.783 2.601 1.00 10.00 H new ATOM 85 N GLU A 8 8.572 6.118 4.747 1.00 10.00 N ATOM 86 CA GLU A 8 8.215 7.543 4.769 1.00 10.00 C ATOM 87 C GLU A 8 8.309 8.207 3.395 1.00 10.00 C ATOM 88 O GLU A 8 7.628 9.198 3.137 1.00 10.00 O ATOM 89 CB GLU A 8 9.047 8.299 5.803 1.00 10.00 C ATOM 90 CG GLU A 8 8.829 7.778 7.210 1.00 10.00 C ATOM 91 CD GLU A 8 9.443 8.652 8.273 1.00 10.00 C ATOM 92 OE1 GLU A 8 8.903 9.750 8.523 1.00 10.00 O ATOM 93 OE2 GLU A 8 10.476 8.253 8.851 1.00 10.00 O ATOM 0 H GLU A 8 7.766 5.499 4.835 1.00 10.00 H new ATOM 0 HA GLU A 8 7.166 7.593 5.061 1.00 10.00 H new ATOM 0 HB2 GLU A 8 10.103 8.216 5.547 1.00 10.00 H new ATOM 0 HB3 GLU A 8 8.792 9.358 5.767 1.00 10.00 H new ATOM 0 HG2 GLU A 8 7.758 7.691 7.395 1.00 10.00 H new ATOM 0 HG3 GLU A 8 9.249 6.775 7.287 1.00 10.00 H new ATOM 100 N CYS A 9 9.135 7.665 2.514 1.00 10.00 N ATOM 101 CA CYS A 9 9.292 8.224 1.171 1.00 10.00 C ATOM 102 C CYS A 9 8.207 7.728 0.224 1.00 10.00 C ATOM 103 O CYS A 9 8.126 8.178 -0.919 1.00 10.00 O ATOM 104 CB CYS A 9 10.647 7.852 0.584 1.00 10.00 C ATOM 105 SG CYS A 9 12.092 8.415 1.534 1.00 10.00 S ATOM 0 H CYS A 9 9.707 6.841 2.699 1.00 10.00 H new ATOM 0 HA CYS A 9 9.212 9.306 1.273 1.00 10.00 H new ATOM 0 HB2 CYS A 9 10.697 6.767 0.488 1.00 10.00 H new ATOM 0 HB3 CYS A 9 10.713 8.264 -0.423 1.00 10.00 H new ATOM 110 N VAL A 10 7.395 6.786 0.676 1.00 10.00 N ATOM 111 CA VAL A 10 6.356 6.235 -0.178 1.00 10.00 C ATOM 112 C VAL A 10 5.030 6.938 0.132 1.00 10.00 C ATOM 113 O VAL A 10 4.724 7.204 1.296 1.00 10.00 O ATOM 114 CB VAL A 10 6.232 4.689 -0.025 1.00 10.00 C ATOM 115 CG1 VAL A 10 7.454 4.110 0.668 1.00 10.00 C ATOM 116 CG2 VAL A 10 4.954 4.267 0.692 1.00 10.00 C ATOM 0 H VAL A 10 7.434 6.392 1.616 1.00 10.00 H new ATOM 0 HA VAL A 10 6.625 6.416 -1.219 1.00 10.00 H new ATOM 0 HB VAL A 10 6.176 4.282 -1.034 1.00 10.00 H new ATOM 0 HG11 VAL A 10 7.341 3.030 0.762 1.00 10.00 H new ATOM 0 HG12 VAL A 10 8.345 4.332 0.081 1.00 10.00 H new ATOM 0 HG13 VAL A 10 7.554 4.552 1.659 1.00 10.00 H new ATOM 0 HG21 VAL A 10 4.922 3.180 0.769 1.00 10.00 H new ATOM 0 HG22 VAL A 10 4.936 4.703 1.691 1.00 10.00 H new ATOM 0 HG23 VAL A 10 4.089 4.616 0.129 1.00 10.00 H new ATOM 126 N GLU A 11 4.262 7.254 -0.899 1.00 10.00 N ATOM 127 CA GLU A 11 3.037 8.026 -0.728 1.00 10.00 C ATOM 128 C GLU A 11 1.873 7.344 -1.437 1.00 10.00 C ATOM 129 O GLU A 11 1.896 7.209 -2.655 1.00 10.00 O ATOM 130 CB GLU A 11 3.229 9.449 -1.281 1.00 10.00 C ATOM 131 CG GLU A 11 1.969 10.298 -1.271 1.00 10.00 C ATOM 132 CD GLU A 11 2.182 11.666 -1.883 1.00 10.00 C ATOM 133 OE1 GLU A 11 2.011 11.804 -3.110 1.00 10.00 O ATOM 134 OE2 GLU A 11 2.527 12.609 -1.138 1.00 10.00 O ATOM 0 H GLU A 11 4.463 6.989 -1.863 1.00 10.00 H new ATOM 0 HA GLU A 11 2.810 8.085 0.336 1.00 10.00 H new ATOM 0 HB2 GLU A 11 3.998 9.953 -0.695 1.00 10.00 H new ATOM 0 HB3 GLU A 11 3.600 9.382 -2.304 1.00 10.00 H new ATOM 0 HG2 GLU A 11 1.181 9.779 -1.817 1.00 10.00 H new ATOM 0 HG3 GLU A 11 1.622 10.414 -0.244 1.00 10.00 H new ATOM 141 N TYR A 12 0.888 6.865 -0.685 1.00 10.00 N ATOM 142 CA TYR A 12 -0.288 6.262 -1.306 1.00 10.00 C ATOM 143 C TYR A 12 -1.416 7.257 -1.518 1.00 10.00 C ATOM 144 O TYR A 12 -1.409 8.368 -0.985 1.00 10.00 O ATOM 145 CB TYR A 12 -0.807 5.027 -0.540 1.00 10.00 C ATOM 146 CG TYR A 12 -1.320 5.245 0.880 1.00 10.00 C ATOM 147 CD1 TYR A 12 -1.578 6.536 1.325 1.00 10.00 C ATOM 148 CD2 TYR A 12 -1.538 4.197 1.771 1.00 10.00 C ATOM 149 CE1 TYR A 12 -2.042 6.778 2.602 1.00 10.00 C ATOM 150 CE2 TYR A 12 -2.005 4.432 3.050 1.00 10.00 C ATOM 151 CZ TYR A 12 -2.259 5.562 3.486 1.00 10.00 C ATOM 152 OH TYR A 12 -2.714 5.956 4.737 1.00 10.00 O ATOM 0 H TYR A 12 0.877 6.881 0.335 1.00 10.00 H new ATOM 0 HA TYR A 12 0.054 5.927 -2.285 1.00 10.00 H new ATOM 0 HB2 TYR A 12 -1.613 4.582 -1.124 1.00 10.00 H new ATOM 0 HB3 TYR A 12 -0.002 4.294 -0.498 1.00 10.00 H new ATOM 0 HD1 TYR A 12 -1.412 7.368 0.657 1.00 10.00 H new ATOM 0 HD2 TYR A 12 -1.339 3.183 1.457 1.00 10.00 H new ATOM 0 HE1 TYR A 12 -2.240 7.779 2.954 1.00 10.00 H new ATOM 0 HE2 TYR A 12 -2.156 3.585 3.703 1.00 10.00 H new ATOM 0 HH TYR A 12 -2.852 5.165 5.299 1.00 10.00 H new ATOM 162 N PHE A 13 -2.367 6.831 -2.323 1.00 10.00 N ATOM 163 CA PHE A 13 -3.597 7.558 -2.542 1.00 10.00 C ATOM 164 C PHE A 13 -4.696 6.542 -2.833 1.00 10.00 C ATOM 165 O PHE A 13 -4.447 5.537 -3.493 1.00 10.00 O ATOM 166 CB PHE A 13 -3.439 8.538 -3.714 1.00 10.00 C ATOM 167 CG PHE A 13 -4.652 9.385 -3.976 1.00 10.00 C ATOM 168 CD1 PHE A 13 -4.890 10.527 -3.231 1.00 10.00 C ATOM 169 CD2 PHE A 13 -5.554 9.035 -4.969 1.00 10.00 C ATOM 170 CE1 PHE A 13 -6.003 11.309 -3.475 1.00 10.00 C ATOM 171 CE2 PHE A 13 -6.668 9.812 -5.218 1.00 10.00 C ATOM 172 CZ PHE A 13 -6.895 10.948 -4.467 1.00 10.00 C ATOM 0 H PHE A 13 -2.305 5.959 -2.849 1.00 10.00 H new ATOM 0 HA PHE A 13 -3.854 8.143 -1.659 1.00 10.00 H new ATOM 0 HB2 PHE A 13 -2.590 9.191 -3.515 1.00 10.00 H new ATOM 0 HB3 PHE A 13 -3.202 7.973 -4.616 1.00 10.00 H new ATOM 0 HD1 PHE A 13 -4.199 10.810 -2.451 1.00 10.00 H new ATOM 0 HD2 PHE A 13 -5.383 8.144 -5.555 1.00 10.00 H new ATOM 0 HE1 PHE A 13 -6.176 12.201 -2.891 1.00 10.00 H new ATOM 0 HE2 PHE A 13 -7.360 9.532 -5.998 1.00 10.00 H new ATOM 0 HZ PHE A 13 -7.769 11.554 -4.655 1.00 10.00 H new ATOM 182 N GLN A 14 -5.891 6.768 -2.315 1.00 10.00 N ATOM 183 CA GLN A 14 -6.990 5.852 -2.567 1.00 10.00 C ATOM 184 C GLN A 14 -7.871 6.388 -3.682 1.00 10.00 C ATOM 185 O GLN A 14 -8.696 7.277 -3.468 1.00 10.00 O ATOM 186 CB GLN A 14 -7.828 5.605 -1.305 1.00 10.00 C ATOM 187 CG GLN A 14 -7.117 4.817 -0.212 1.00 10.00 C ATOM 188 CD GLN A 14 -6.039 5.608 0.501 1.00 10.00 C ATOM 189 OE1 GLN A 14 -6.128 6.827 0.641 1.00 10.00 O ATOM 190 NE2 GLN A 14 -5.011 4.915 0.956 1.00 10.00 N ATOM 0 H GLN A 14 -6.124 7.567 -1.725 1.00 10.00 H new ATOM 0 HA GLN A 14 -6.561 4.897 -2.871 1.00 10.00 H new ATOM 0 HB2 GLN A 14 -8.138 6.567 -0.897 1.00 10.00 H new ATOM 0 HB3 GLN A 14 -8.736 5.071 -1.587 1.00 10.00 H new ATOM 0 HG2 GLN A 14 -7.852 4.480 0.519 1.00 10.00 H new ATOM 0 HG3 GLN A 14 -6.671 3.924 -0.650 1.00 10.00 H new ATOM 0 HE21 GLN A 14 -4.976 3.905 0.819 1.00 10.00 H new ATOM 0 HE22 GLN A 14 -4.252 5.390 1.445 1.00 10.00 H new ATOM 199 N SER A 15 -7.670 5.854 -4.871 1.00 10.00 N ATOM 200 CA SER A 15 -8.470 6.208 -6.015 1.00 10.00 C ATOM 201 C SER A 15 -9.563 5.155 -6.171 1.00 10.00 C ATOM 202 O SER A 15 -9.911 4.472 -5.201 1.00 10.00 O ATOM 203 CB SER A 15 -7.578 6.278 -7.260 1.00 10.00 C ATOM 204 OG SER A 15 -8.248 6.894 -8.347 1.00 10.00 O ATOM 0 H SER A 15 -6.946 5.163 -5.066 1.00 10.00 H new ATOM 0 HA SER A 15 -8.932 7.186 -5.883 1.00 10.00 H new ATOM 0 HB2 SER A 15 -6.671 6.836 -7.028 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.270 5.272 -7.545 1.00 10.00 H new ATOM 0 HG SER A 15 -8.257 6.284 -9.114 1.00 10.00 H new ATOM 210 N TRP A 16 -10.101 5.021 -7.372 1.00 10.00 N ATOM 211 CA TRP A 16 -11.106 4.006 -7.649 1.00 10.00 C ATOM 212 C TRP A 16 -10.517 2.605 -7.501 1.00 10.00 C ATOM 213 O TRP A 16 -9.895 2.079 -8.428 1.00 10.00 O ATOM 214 CB TRP A 16 -11.687 4.195 -9.054 1.00 10.00 C ATOM 215 CG TRP A 16 -12.652 5.335 -9.148 1.00 10.00 C ATOM 216 CD1 TRP A 16 -12.351 6.665 -9.177 1.00 10.00 C ATOM 217 CD2 TRP A 16 -14.076 5.242 -9.223 1.00 10.00 C ATOM 218 NE1 TRP A 16 -13.505 7.408 -9.259 1.00 10.00 N ATOM 219 CE2 TRP A 16 -14.578 6.556 -9.292 1.00 10.00 C ATOM 220 CE3 TRP A 16 -14.978 4.175 -9.242 1.00 10.00 C ATOM 221 CZ2 TRP A 16 -15.944 6.828 -9.374 1.00 10.00 C ATOM 222 CZ3 TRP A 16 -16.329 4.447 -9.323 1.00 10.00 C ATOM 223 CH2 TRP A 16 -16.802 5.763 -9.389 1.00 10.00 C ATOM 0 H TRP A 16 -9.858 5.604 -8.173 1.00 10.00 H new ATOM 0 HA TRP A 16 -11.911 4.117 -6.922 1.00 10.00 H new ATOM 0 HB2 TRP A 16 -10.871 4.360 -9.758 1.00 10.00 H new ATOM 0 HB3 TRP A 16 -12.190 3.277 -9.358 1.00 10.00 H new ATOM 0 HD1 TRP A 16 -11.352 7.075 -9.141 1.00 10.00 H new ATOM 0 HE1 TRP A 16 -13.554 8.426 -9.290 1.00 10.00 H new ATOM 0 HE3 TRP A 16 -14.625 3.156 -9.194 1.00 10.00 H new ATOM 0 HZ2 TRP A 16 -16.311 7.843 -9.424 1.00 10.00 H new ATOM 0 HZ3 TRP A 16 -17.034 3.629 -9.336 1.00 10.00 H new ATOM 0 HH2 TRP A 16 -17.865 5.941 -9.453 1.00 10.00 H new ATOM 234 N ARG A 17 -10.686 2.029 -6.307 1.00 10.00 N ATOM 235 CA ARG A 17 -10.250 0.660 -6.026 1.00 10.00 C ATOM 236 C ARG A 17 -8.735 0.504 -6.195 1.00 10.00 C ATOM 237 O ARG A 17 -8.242 -0.588 -6.477 1.00 10.00 O ATOM 238 CB ARG A 17 -10.987 -0.316 -6.953 1.00 10.00 C ATOM 239 CG ARG A 17 -12.501 -0.274 -6.810 1.00 10.00 C ATOM 240 CD ARG A 17 -13.183 -1.081 -7.900 1.00 10.00 C ATOM 241 NE ARG A 17 -14.625 -1.161 -7.693 1.00 10.00 N ATOM 242 CZ ARG A 17 -15.348 -2.239 -7.965 1.00 10.00 C ATOM 243 NH1 ARG A 17 -14.776 -3.300 -8.519 1.00 10.00 N ATOM 244 NH2 ARG A 17 -16.648 -2.243 -7.712 1.00 10.00 N ATOM 0 H ARG A 17 -11.126 2.496 -5.514 1.00 10.00 H new ATOM 0 HA ARG A 17 -10.491 0.434 -4.987 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -10.723 -0.091 -7.986 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -10.640 -1.329 -6.749 1.00 10.00 H new ATOM 0 HG2 ARG A 17 -12.787 -0.665 -5.833 1.00 10.00 H new ATOM 0 HG3 ARG A 17 -12.843 0.760 -6.852 1.00 10.00 H new ATOM 0 HD2 ARG A 17 -12.980 -0.627 -8.870 1.00 10.00 H new ATOM 0 HD3 ARG A 17 -12.763 -2.087 -7.925 1.00 10.00 H new ATOM 0 HE ARG A 17 -15.104 -0.342 -7.318 1.00 10.00 H new ATOM 0 HH11 ARG A 17 -13.779 -3.287 -8.736 1.00 10.00 H new ATOM 0 HH12 ARG A 17 -15.333 -4.129 -8.728 1.00 10.00 H new ATOM 0 HH21 ARG A 17 -17.092 -1.418 -7.309 1.00 10.00 H new ATOM 0 HH22 ARG A 17 -17.206 -3.071 -7.921 1.00 10.00 H new ATOM 258 N TYR A 18 -7.997 1.584 -5.962 1.00 10.00 N ATOM 259 CA TYR A 18 -6.573 1.614 -6.236 1.00 10.00 C ATOM 260 C TYR A 18 -5.863 2.461 -5.197 1.00 10.00 C ATOM 261 O TYR A 18 -5.959 3.685 -5.225 1.00 10.00 O ATOM 262 CB TYR A 18 -6.330 2.227 -7.611 1.00 10.00 C ATOM 263 CG TYR A 18 -5.176 1.628 -8.396 1.00 10.00 C ATOM 264 CD1 TYR A 18 -3.856 1.718 -7.958 1.00 10.00 C ATOM 265 CD2 TYR A 18 -5.417 0.972 -9.599 1.00 10.00 C ATOM 266 CE1 TYR A 18 -2.829 1.178 -8.690 1.00 10.00 C ATOM 267 CE2 TYR A 18 -4.383 0.428 -10.336 1.00 10.00 C ATOM 268 CZ TYR A 18 -3.092 0.538 -9.876 1.00 10.00 C ATOM 269 OH TYR A 18 -2.054 0.005 -10.605 1.00 10.00 O ATOM 0 H TYR A 18 -8.369 2.454 -5.581 1.00 10.00 H new ATOM 0 HA TYR A 18 -6.189 0.595 -6.206 1.00 10.00 H new ATOM 0 HB2 TYR A 18 -7.241 2.125 -8.202 1.00 10.00 H new ATOM 0 HB3 TYR A 18 -6.148 3.295 -7.487 1.00 10.00 H new ATOM 0 HD1 TYR A 18 -3.638 2.221 -7.027 1.00 10.00 H new ATOM 0 HD2 TYR A 18 -6.430 0.887 -9.963 1.00 10.00 H new ATOM 0 HE1 TYR A 18 -1.813 1.256 -8.333 1.00 10.00 H new ATOM 0 HE2 TYR A 18 -4.587 -0.080 -11.267 1.00 10.00 H new ATOM 0 HH TYR A 18 -2.406 -0.415 -11.417 1.00 10.00 H new ATOM 279 N THR A 19 -5.216 1.821 -4.252 1.00 10.00 N ATOM 280 CA THR A 19 -4.315 2.509 -3.362 1.00 10.00 C ATOM 281 C THR A 19 -2.904 2.496 -3.955 1.00 10.00 C ATOM 282 O THR A 19 -2.187 1.498 -3.878 1.00 10.00 O ATOM 283 CB THR A 19 -4.377 1.883 -1.955 1.00 10.00 C ATOM 284 OG1 THR A 19 -5.582 2.321 -1.315 1.00 10.00 O ATOM 285 CG2 THR A 19 -3.176 2.255 -1.098 1.00 10.00 C ATOM 0 H THR A 19 -5.299 0.819 -4.080 1.00 10.00 H new ATOM 0 HA THR A 19 -4.615 3.551 -3.254 1.00 10.00 H new ATOM 0 HB THR A 19 -4.364 0.799 -2.065 1.00 10.00 H new ATOM 0 HG1 THR A 19 -6.342 2.178 -1.916 1.00 10.00 H new ATOM 0 HG21 THR A 19 -3.270 1.788 -0.118 1.00 10.00 H new ATOM 0 HG22 THR A 19 -2.263 1.906 -1.580 1.00 10.00 H new ATOM 0 HG23 THR A 19 -3.134 3.338 -0.981 1.00 10.00 H new ATOM 293 N ASP A 20 -2.567 3.589 -4.634 1.00 10.00 N ATOM 294 CA ASP A 20 -1.267 3.750 -5.274 1.00 10.00 C ATOM 295 C ASP A 20 -0.233 4.294 -4.316 1.00 10.00 C ATOM 296 O ASP A 20 -0.278 5.458 -3.944 1.00 10.00 O ATOM 297 CB ASP A 20 -1.360 4.678 -6.490 1.00 10.00 C ATOM 298 CG ASP A 20 -2.168 5.938 -6.242 1.00 10.00 C ATOM 299 OD1 ASP A 20 -3.409 5.883 -6.351 1.00 10.00 O ATOM 300 OD2 ASP A 20 -1.562 6.996 -5.969 1.00 10.00 O ATOM 0 H ASP A 20 -3.189 4.388 -4.755 1.00 10.00 H new ATOM 0 HA ASP A 20 -0.956 2.757 -5.599 1.00 10.00 H new ATOM 0 HB2 ASP A 20 -0.353 4.959 -6.798 1.00 10.00 H new ATOM 0 HB3 ASP A 20 -1.806 4.130 -7.320 1.00 10.00 H new ATOM 305 N VAL A 21 0.710 3.459 -3.925 1.00 10.00 N ATOM 306 CA VAL A 21 1.810 3.921 -3.101 1.00 10.00 C ATOM 307 C VAL A 21 3.013 4.170 -3.990 1.00 10.00 C ATOM 308 O VAL A 21 3.599 3.255 -4.565 1.00 10.00 O ATOM 309 CB VAL A 21 2.125 2.981 -1.889 1.00 10.00 C ATOM 310 CG1 VAL A 21 1.240 1.747 -1.883 1.00 10.00 C ATOM 311 CG2 VAL A 21 3.591 2.581 -1.816 1.00 10.00 C ATOM 0 H VAL A 21 0.737 2.467 -4.161 1.00 10.00 H new ATOM 0 HA VAL A 21 1.517 4.858 -2.628 1.00 10.00 H new ATOM 0 HB VAL A 21 1.903 3.568 -0.998 1.00 10.00 H new ATOM 0 HG11 VAL A 21 1.492 1.123 -1.026 1.00 10.00 H new ATOM 0 HG12 VAL A 21 0.195 2.049 -1.817 1.00 10.00 H new ATOM 0 HG13 VAL A 21 1.397 1.182 -2.802 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.748 1.930 -0.956 1.00 10.00 H new ATOM 0 HG22 VAL A 21 3.870 2.052 -2.727 1.00 10.00 H new ATOM 0 HG23 VAL A 21 4.207 3.474 -1.712 1.00 10.00 H new ATOM 321 N HIS A 22 3.289 5.446 -4.178 1.00 10.00 N ATOM 322 CA HIS A 22 4.406 5.886 -4.985 1.00 10.00 C ATOM 323 C HIS A 22 5.579 6.271 -4.099 1.00 10.00 C ATOM 324 O HIS A 22 5.519 7.264 -3.378 1.00 10.00 O ATOM 325 CB HIS A 22 4.010 7.062 -5.913 1.00 10.00 C ATOM 326 CG HIS A 22 2.735 7.778 -5.550 1.00 10.00 C ATOM 327 ND1 HIS A 22 2.686 9.081 -5.098 1.00 10.00 N ATOM 328 CD2 HIS A 22 1.447 7.365 -5.618 1.00 10.00 C ATOM 329 CE1 HIS A 22 1.422 9.431 -4.907 1.00 10.00 C ATOM 330 NE2 HIS A 22 0.659 8.405 -5.217 1.00 10.00 N ATOM 0 H HIS A 22 2.743 6.207 -3.774 1.00 10.00 H new ATOM 0 HA HIS A 22 4.707 5.054 -5.622 1.00 10.00 H new ATOM 0 HB2 HIS A 22 4.824 7.787 -5.918 1.00 10.00 H new ATOM 0 HB3 HIS A 22 3.915 6.682 -6.930 1.00 10.00 H new ATOM 0 HD2 HIS A 22 1.105 6.390 -5.932 1.00 10.00 H new ATOM 0 HE1 HIS A 22 1.078 10.393 -4.557 1.00 10.00 H new ATOM 0 HE2 HIS A 22 -0.360 8.389 -5.166 1.00 10.00 H new ATOM 339 N ASN A 23 6.628 5.465 -4.136 1.00 10.00 N ATOM 340 CA ASN A 23 7.827 5.733 -3.346 1.00 10.00 C ATOM 341 C ASN A 23 8.697 6.779 -4.052 1.00 10.00 C ATOM 342 O ASN A 23 8.566 6.978 -5.252 1.00 10.00 O ATOM 343 CB ASN A 23 8.625 4.434 -3.132 1.00 10.00 C ATOM 344 CG ASN A 23 9.972 4.651 -2.444 1.00 10.00 C ATOM 345 OD1 ASN A 23 10.105 5.486 -1.550 1.00 10.00 O ATOM 346 ND2 ASN A 23 10.988 3.916 -2.872 1.00 10.00 N ATOM 0 H ASN A 23 6.677 4.619 -4.704 1.00 10.00 H new ATOM 0 HA ASN A 23 7.528 6.122 -2.373 1.00 10.00 H new ATOM 0 HB2 ASN A 23 8.028 3.745 -2.535 1.00 10.00 H new ATOM 0 HB3 ASN A 23 8.792 3.957 -4.098 1.00 10.00 H new ATOM 0 HD21 ASN A 23 11.913 4.034 -2.458 1.00 10.00 H new ATOM 0 HD22 ASN A 23 10.845 3.232 -3.615 1.00 10.00 H new ATOM 353 N GLY A 24 9.554 7.468 -3.309 1.00 10.00 N ATOM 354 CA GLY A 24 10.506 8.383 -3.922 1.00 10.00 C ATOM 355 C GLY A 24 11.798 8.498 -3.134 1.00 10.00 C ATOM 356 O GLY A 24 12.516 9.491 -3.250 1.00 10.00 O ATOM 0 H GLY A 24 9.609 7.412 -2.292 1.00 10.00 H new ATOM 0 HA2 GLY A 24 10.731 8.043 -4.933 1.00 10.00 H new ATOM 0 HA3 GLY A 24 10.050 9.369 -4.011 1.00 10.00 H new ATOM 360 N CYS A 25 12.106 7.466 -2.350 1.00 10.00 N ATOM 361 CA CYS A 25 13.304 7.458 -1.511 1.00 10.00 C ATOM 362 C CYS A 25 14.560 7.223 -2.342 1.00 10.00 C ATOM 363 O CYS A 25 15.666 7.490 -1.873 1.00 10.00 O ATOM 364 CB CYS A 25 13.203 6.365 -0.458 1.00 10.00 C ATOM 365 SG CYS A 25 13.450 6.928 1.265 1.00 10.00 S ATOM 0 H CYS A 25 11.540 6.621 -2.278 1.00 10.00 H new ATOM 0 HA CYS A 25 13.373 8.434 -1.031 1.00 10.00 H new ATOM 0 HB2 CYS A 25 12.222 5.897 -0.534 1.00 10.00 H new ATOM 0 HB3 CYS A 25 13.942 5.595 -0.682 1.00 10.00 H new ATOM 370 N ALA A 26 14.361 6.700 -3.560 1.00 10.00 N ATOM 371 CA ALA A 26 15.445 6.362 -4.501 1.00 10.00 C ATOM 372 C ALA A 26 15.999 4.971 -4.226 1.00 10.00 C ATOM 373 O ALA A 26 16.855 4.481 -4.960 1.00 10.00 O ATOM 374 CB ALA A 26 16.562 7.394 -4.496 1.00 10.00 C ATOM 0 H ALA A 26 13.431 6.496 -3.927 1.00 10.00 H new ATOM 0 HA ALA A 26 15.004 6.369 -5.498 1.00 10.00 H new ATOM 0 HB1 ALA A 26 17.334 7.098 -5.206 1.00 10.00 H new ATOM 0 HB2 ALA A 26 16.160 8.366 -4.782 1.00 10.00 H new ATOM 0 HB3 ALA A 26 16.993 7.459 -3.497 1.00 10.00 H new ATOM 380 N ASP A 27 15.518 4.338 -3.170 1.00 10.00 N ATOM 381 CA ASP A 27 15.891 2.967 -2.871 1.00 10.00 C ATOM 382 C ASP A 27 14.654 2.094 -2.681 1.00 10.00 C ATOM 383 O ASP A 27 13.566 2.590 -2.367 1.00 10.00 O ATOM 384 CB ASP A 27 16.779 2.911 -1.626 1.00 10.00 C ATOM 385 CG ASP A 27 16.062 3.337 -0.356 1.00 10.00 C ATOM 386 OD1 ASP A 27 15.499 4.452 -0.332 1.00 10.00 O ATOM 387 OD2 ASP A 27 16.098 2.579 0.632 1.00 10.00 O ATOM 0 H ASP A 27 14.867 4.753 -2.504 1.00 10.00 H new ATOM 0 HA ASP A 27 16.455 2.578 -3.719 1.00 10.00 H new ATOM 0 HB2 ASP A 27 17.153 1.895 -1.500 1.00 10.00 H new ATOM 0 HB3 ASP A 27 17.647 3.553 -1.778 1.00 10.00 H new ATOM 392 N ALA A 28 14.825 0.803 -2.932 1.00 10.00 N ATOM 393 CA ALA A 28 13.755 -0.178 -2.766 1.00 10.00 C ATOM 394 C ALA A 28 13.393 -0.358 -1.299 1.00 10.00 C ATOM 395 O ALA A 28 14.259 -0.616 -0.466 1.00 10.00 O ATOM 396 CB ALA A 28 14.172 -1.513 -3.367 1.00 10.00 C ATOM 0 H ALA A 28 15.706 0.405 -3.256 1.00 10.00 H new ATOM 0 HA ALA A 28 12.874 0.194 -3.289 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.368 -2.237 -3.238 1.00 10.00 H new ATOM 0 HB2 ALA A 28 14.378 -1.385 -4.430 1.00 10.00 H new ATOM 0 HB3 ALA A 28 15.069 -1.874 -2.864 1.00 10.00 H new ATOM 402 N VAL A 29 12.110 -0.229 -0.992 1.00 10.00 N ATOM 403 CA VAL A 29 11.632 -0.405 0.372 1.00 10.00 C ATOM 404 C VAL A 29 10.391 -1.273 0.414 1.00 10.00 C ATOM 405 O VAL A 29 9.489 -1.133 -0.403 1.00 10.00 O ATOM 406 CB VAL A 29 11.326 0.935 1.072 1.00 10.00 C ATOM 407 CG1 VAL A 29 12.596 1.749 1.267 1.00 10.00 C ATOM 408 CG2 VAL A 29 10.305 1.745 0.291 1.00 10.00 C ATOM 0 H VAL A 29 11.381 -0.003 -1.669 1.00 10.00 H new ATOM 0 HA VAL A 29 12.444 -0.896 0.908 1.00 10.00 H new ATOM 0 HB VAL A 29 10.905 0.703 2.050 1.00 10.00 H new ATOM 0 HG11 VAL A 29 12.353 2.689 1.762 1.00 10.00 H new ATOM 0 HG12 VAL A 29 13.298 1.186 1.881 1.00 10.00 H new ATOM 0 HG13 VAL A 29 13.048 1.956 0.297 1.00 10.00 H new ATOM 0 HG21 VAL A 29 10.111 2.683 0.810 1.00 10.00 H new ATOM 0 HG22 VAL A 29 10.693 1.955 -0.706 1.00 10.00 H new ATOM 0 HG23 VAL A 29 9.378 1.178 0.207 1.00 10.00 H new ATOM 418 N SER A 30 10.354 -2.164 1.377 1.00 10.00 N ATOM 419 CA SER A 30 9.233 -3.060 1.548 1.00 10.00 C ATOM 420 C SER A 30 8.165 -2.399 2.388 1.00 10.00 C ATOM 421 O SER A 30 8.423 -1.937 3.497 1.00 10.00 O ATOM 422 CB SER A 30 9.713 -4.350 2.198 1.00 10.00 C ATOM 423 OG SER A 30 10.830 -4.883 1.499 1.00 10.00 O ATOM 0 H SER A 30 11.098 -2.289 2.063 1.00 10.00 H new ATOM 0 HA SER A 30 8.801 -3.296 0.576 1.00 10.00 H new ATOM 0 HB2 SER A 30 9.985 -4.160 3.236 1.00 10.00 H new ATOM 0 HB3 SER A 30 8.903 -5.080 2.209 1.00 10.00 H new ATOM 0 HG SER A 30 11.124 -5.711 1.934 1.00 10.00 H new ATOM 429 N VAL A 31 6.974 -2.315 1.833 1.00 10.00 N ATOM 430 CA VAL A 31 5.868 -1.694 2.519 1.00 10.00 C ATOM 431 C VAL A 31 4.691 -2.664 2.640 1.00 10.00 C ATOM 432 O VAL A 31 4.526 -3.566 1.830 1.00 10.00 O ATOM 433 CB VAL A 31 5.422 -0.386 1.796 1.00 10.00 C ATOM 434 CG1 VAL A 31 6.599 0.300 1.093 1.00 10.00 C ATOM 435 CG2 VAL A 31 4.284 -0.641 0.805 1.00 10.00 C ATOM 0 H VAL A 31 6.750 -2.672 0.904 1.00 10.00 H new ATOM 0 HA VAL A 31 6.204 -1.431 3.522 1.00 10.00 H new ATOM 0 HB VAL A 31 5.049 0.285 2.569 1.00 10.00 H new ATOM 0 HG11 VAL A 31 6.250 1.208 0.600 1.00 10.00 H new ATOM 0 HG12 VAL A 31 7.362 0.557 1.828 1.00 10.00 H new ATOM 0 HG13 VAL A 31 7.023 -0.376 0.350 1.00 10.00 H new ATOM 0 HG21 VAL A 31 4.004 0.296 0.324 1.00 10.00 H new ATOM 0 HG22 VAL A 31 4.613 -1.353 0.049 1.00 10.00 H new ATOM 0 HG23 VAL A 31 3.423 -1.047 1.336 1.00 10.00 H new ATOM 445 N THR A 32 3.913 -2.479 3.682 1.00 10.00 N ATOM 446 CA THR A 32 2.699 -3.244 3.923 1.00 10.00 C ATOM 447 C THR A 32 1.547 -2.290 4.232 1.00 10.00 C ATOM 448 O THR A 32 1.776 -1.140 4.607 1.00 10.00 O ATOM 449 CB THR A 32 2.878 -4.271 5.083 1.00 10.00 C ATOM 450 OG1 THR A 32 1.719 -4.309 5.922 1.00 10.00 O ATOM 451 CG2 THR A 32 4.089 -3.973 5.947 1.00 10.00 C ATOM 0 H THR A 32 4.105 -1.782 4.402 1.00 10.00 H new ATOM 0 HA THR A 32 2.474 -3.813 3.021 1.00 10.00 H new ATOM 0 HB THR A 32 3.025 -5.238 4.602 1.00 10.00 H new ATOM 0 HG1 THR A 32 1.856 -4.962 6.640 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.164 -4.719 6.738 1.00 10.00 H new ATOM 0 HG22 THR A 32 4.990 -4.002 5.334 1.00 10.00 H new ATOM 0 HG23 THR A 32 3.984 -2.983 6.391 1.00 10.00 H new ATOM 459 N VAL A 33 0.314 -2.760 4.067 1.00 10.00 N ATOM 460 CA VAL A 33 -0.857 -1.921 4.255 1.00 10.00 C ATOM 461 C VAL A 33 -1.900 -2.608 5.119 1.00 10.00 C ATOM 462 O VAL A 33 -2.235 -3.774 4.912 1.00 10.00 O ATOM 463 CB VAL A 33 -1.519 -1.518 2.921 1.00 10.00 C ATOM 464 CG1 VAL A 33 -1.316 -0.042 2.647 1.00 10.00 C ATOM 465 CG2 VAL A 33 -0.979 -2.352 1.776 1.00 10.00 C ATOM 0 H VAL A 33 0.103 -3.722 3.802 1.00 10.00 H new ATOM 0 HA VAL A 33 -0.494 -1.021 4.753 1.00 10.00 H new ATOM 0 HB VAL A 33 -2.589 -1.708 3.004 1.00 10.00 H new ATOM 0 HG11 VAL A 33 -1.791 0.221 1.702 1.00 10.00 H new ATOM 0 HG12 VAL A 33 -1.762 0.542 3.452 1.00 10.00 H new ATOM 0 HG13 VAL A 33 -0.249 0.174 2.590 1.00 10.00 H new ATOM 0 HG21 VAL A 33 -1.461 -2.049 0.846 1.00 10.00 H new ATOM 0 HG22 VAL A 33 0.097 -2.202 1.692 1.00 10.00 H new ATOM 0 HG23 VAL A 33 -1.185 -3.406 1.965 1.00 10.00 H new ATOM 475 N GLU A 34 -2.415 -1.863 6.073 1.00 10.00 N ATOM 476 CA GLU A 34 -3.428 -2.352 6.976 1.00 10.00 C ATOM 477 C GLU A 34 -4.793 -1.876 6.493 1.00 10.00 C ATOM 478 O GLU A 34 -5.023 -0.664 6.373 1.00 10.00 O ATOM 479 CB GLU A 34 -3.140 -1.814 8.377 1.00 10.00 C ATOM 480 CG GLU A 34 -4.085 -2.330 9.446 1.00 10.00 C ATOM 481 CD GLU A 34 -3.886 -3.802 9.731 1.00 10.00 C ATOM 482 OE1 GLU A 34 -4.537 -4.632 9.057 1.00 10.00 O ATOM 483 OE2 GLU A 34 -3.072 -4.140 10.615 1.00 10.00 O ATOM 0 H GLU A 34 -2.139 -0.896 6.243 1.00 10.00 H new ATOM 0 HA GLU A 34 -3.423 -3.442 7.004 1.00 10.00 H new ATOM 0 HB2 GLU A 34 -2.119 -2.077 8.653 1.00 10.00 H new ATOM 0 HB3 GLU A 34 -3.194 -0.726 8.355 1.00 10.00 H new ATOM 0 HG2 GLU A 34 -3.936 -1.762 10.364 1.00 10.00 H new ATOM 0 HG3 GLU A 34 -5.114 -2.160 9.130 1.00 10.00 H new ATOM 490 N TYR A 35 -5.674 -2.812 6.155 1.00 10.00 N ATOM 491 CA TYR A 35 -7.024 -2.447 5.755 1.00 10.00 C ATOM 492 C TYR A 35 -7.947 -2.464 6.953 1.00 10.00 C ATOM 493 O TYR A 35 -7.677 -3.124 7.950 1.00 10.00 O ATOM 494 CB TYR A 35 -7.608 -3.374 4.675 1.00 10.00 C ATOM 495 CG TYR A 35 -6.681 -3.637 3.517 1.00 10.00 C ATOM 496 CD1 TYR A 35 -5.775 -4.682 3.570 1.00 10.00 C ATOM 497 CD2 TYR A 35 -6.702 -2.839 2.382 1.00 10.00 C ATOM 498 CE1 TYR A 35 -4.913 -4.935 2.523 1.00 10.00 C ATOM 499 CE2 TYR A 35 -5.845 -3.086 1.327 1.00 10.00 C ATOM 500 CZ TYR A 35 -4.995 -4.108 1.362 1.00 10.00 C ATOM 501 OH TYR A 35 -4.096 -4.396 0.363 1.00 10.00 O ATOM 0 H TYR A 35 -5.480 -3.813 6.150 1.00 10.00 H new ATOM 0 HA TYR A 35 -6.952 -1.445 5.332 1.00 10.00 H new ATOM 0 HB2 TYR A 35 -7.875 -4.325 5.135 1.00 10.00 H new ATOM 0 HB3 TYR A 35 -8.530 -2.934 4.295 1.00 10.00 H new ATOM 0 HD1 TYR A 35 -5.742 -5.311 4.447 1.00 10.00 H new ATOM 0 HD2 TYR A 35 -7.397 -2.014 2.323 1.00 10.00 H new ATOM 0 HE1 TYR A 35 -4.194 -5.739 2.580 1.00 10.00 H new ATOM 0 HE2 TYR A 35 -5.866 -2.440 0.462 1.00 10.00 H new ATOM 0 HH TYR A 35 -4.460 -4.105 -0.499 1.00 10.00 H new ATOM 511 N THR A 36 -9.031 -1.723 6.830 1.00 10.00 N ATOM 512 CA THR A 36 -10.093 -1.698 7.821 1.00 10.00 C ATOM 513 C THR A 36 -10.510 -3.105 8.287 1.00 10.00 C ATOM 514 O THR A 36 -10.927 -3.286 9.429 1.00 10.00 O ATOM 515 CB THR A 36 -11.310 -0.931 7.254 1.00 10.00 C ATOM 516 OG1 THR A 36 -10.922 0.414 6.973 1.00 10.00 O ATOM 517 CG2 THR A 36 -12.493 -0.929 8.218 1.00 10.00 C ATOM 0 H THR A 36 -9.203 -1.114 6.030 1.00 10.00 H new ATOM 0 HA THR A 36 -9.707 -1.185 8.702 1.00 10.00 H new ATOM 0 HB THR A 36 -11.632 -1.438 6.345 1.00 10.00 H new ATOM 0 HG1 THR A 36 -11.717 0.987 6.953 1.00 10.00 H new ATOM 0 HG21 THR A 36 -13.323 -0.378 7.775 1.00 10.00 H new ATOM 0 HG22 THR A 36 -12.803 -1.955 8.416 1.00 10.00 H new ATOM 0 HG23 THR A 36 -12.199 -0.452 9.153 1.00 10.00 H new ATOM 525 N HIS A 37 -10.388 -4.104 7.419 1.00 10.00 N ATOM 526 CA HIS A 37 -10.682 -5.479 7.820 1.00 10.00 C ATOM 527 C HIS A 37 -9.392 -6.289 7.944 1.00 10.00 C ATOM 528 O HIS A 37 -8.860 -6.437 9.042 1.00 10.00 O ATOM 529 CB HIS A 37 -11.666 -6.152 6.861 1.00 10.00 C ATOM 530 CG HIS A 37 -13.054 -5.591 6.924 1.00 10.00 C ATOM 531 ND1 HIS A 37 -14.041 -6.106 7.735 1.00 10.00 N ATOM 532 CD2 HIS A 37 -13.620 -4.565 6.251 1.00 10.00 C ATOM 533 CE1 HIS A 37 -15.155 -5.419 7.560 1.00 10.00 C ATOM 534 NE2 HIS A 37 -14.926 -4.478 6.664 1.00 10.00 N ATOM 0 H HIS A 37 -10.093 -3.993 6.449 1.00 10.00 H new ATOM 0 HA HIS A 37 -11.162 -5.444 8.798 1.00 10.00 H new ATOM 0 HB2 HIS A 37 -11.291 -6.054 5.842 1.00 10.00 H new ATOM 0 HB3 HIS A 37 -11.705 -7.218 7.085 1.00 10.00 H new ATOM 0 HD2 HIS A 37 -13.135 -3.931 5.523 1.00 10.00 H new ATOM 0 HE1 HIS A 37 -16.093 -5.597 8.064 1.00 10.00 H new ATOM 0 HE2 HIS A 37 -15.609 -3.797 6.332 1.00 10.00 H new ATOM 543 N GLY A 38 -8.888 -6.823 6.833 1.00 10.00 N ATOM 544 CA GLY A 38 -7.589 -7.474 6.867 1.00 10.00 C ATOM 545 C GLY A 38 -7.388 -8.481 5.752 1.00 10.00 C ATOM 546 O GLY A 38 -7.099 -9.647 6.012 1.00 10.00 O ATOM 0 H GLY A 38 -9.348 -6.817 5.923 1.00 10.00 H new ATOM 0 HA2 GLY A 38 -6.809 -6.715 6.805 1.00 10.00 H new ATOM 0 HA3 GLY A 38 -7.469 -7.977 7.826 1.00 10.00 H new ATOM 550 N GLN A 39 -7.563 -8.041 4.508 1.00 10.00 N ATOM 551 CA GLN A 39 -7.290 -8.896 3.354 1.00 10.00 C ATOM 552 C GLN A 39 -5.796 -9.136 3.189 1.00 10.00 C ATOM 553 O GLN A 39 -4.970 -8.328 3.621 1.00 10.00 O ATOM 554 CB GLN A 39 -7.873 -8.303 2.066 1.00 10.00 C ATOM 555 CG GLN A 39 -9.329 -8.675 1.839 1.00 10.00 C ATOM 556 CD GLN A 39 -9.569 -10.173 1.924 1.00 10.00 C ATOM 557 OE1 GLN A 39 -9.868 -10.705 2.994 1.00 10.00 O ATOM 558 NE2 GLN A 39 -9.432 -10.865 0.802 1.00 10.00 N ATOM 0 H GLN A 39 -7.890 -7.104 4.273 1.00 10.00 H new ATOM 0 HA GLN A 39 -7.777 -9.853 3.541 1.00 10.00 H new ATOM 0 HB2 GLN A 39 -7.784 -7.217 2.101 1.00 10.00 H new ATOM 0 HB3 GLN A 39 -7.281 -8.644 1.217 1.00 10.00 H new ATOM 0 HG2 GLN A 39 -9.949 -8.169 2.579 1.00 10.00 H new ATOM 0 HG3 GLN A 39 -9.644 -8.315 0.859 1.00 10.00 H new ATOM 0 HE21 GLN A 39 -9.183 -10.388 -0.064 1.00 10.00 H new ATOM 0 HE22 GLN A 39 -9.575 -11.875 0.805 1.00 10.00 H new ATOM 567 N TRP A 40 -5.457 -10.249 2.553 1.00 10.00 N ATOM 568 CA TRP A 40 -4.070 -10.615 2.345 1.00 10.00 C ATOM 569 C TRP A 40 -3.435 -9.752 1.251 1.00 10.00 C ATOM 570 O TRP A 40 -3.868 -9.771 0.096 1.00 10.00 O ATOM 571 CB TRP A 40 -3.983 -12.105 1.999 1.00 10.00 C ATOM 572 CG TRP A 40 -2.592 -12.590 1.736 1.00 10.00 C ATOM 573 CD1 TRP A 40 -2.107 -13.065 0.556 1.00 10.00 C ATOM 574 CD2 TRP A 40 -1.509 -12.641 2.671 1.00 10.00 C ATOM 575 NE1 TRP A 40 -0.790 -13.425 0.699 1.00 10.00 N ATOM 576 CE2 TRP A 40 -0.399 -13.171 1.988 1.00 10.00 C ATOM 577 CE3 TRP A 40 -1.371 -12.296 4.022 1.00 10.00 C ATOM 578 CZ2 TRP A 40 0.831 -13.362 2.607 1.00 10.00 C ATOM 579 CZ3 TRP A 40 -0.147 -12.484 4.633 1.00 10.00 C ATOM 580 CH2 TRP A 40 0.938 -13.014 3.927 1.00 10.00 C ATOM 0 H TRP A 40 -6.130 -10.914 2.172 1.00 10.00 H new ATOM 0 HA TRP A 40 -3.511 -10.435 3.263 1.00 10.00 H new ATOM 0 HB2 TRP A 40 -4.409 -12.683 2.819 1.00 10.00 H new ATOM 0 HB3 TRP A 40 -4.597 -12.299 1.119 1.00 10.00 H new ATOM 0 HD1 TRP A 40 -2.675 -13.147 -0.359 1.00 10.00 H new ATOM 0 HE1 TRP A 40 -0.199 -13.817 -0.034 1.00 10.00 H new ATOM 0 HE3 TRP A 40 -2.206 -11.891 4.575 1.00 10.00 H new ATOM 0 HZ2 TRP A 40 1.672 -13.770 2.066 1.00 10.00 H new ATOM 0 HZ3 TRP A 40 -0.025 -12.218 5.673 1.00 10.00 H new ATOM 0 HH2 TRP A 40 1.881 -13.152 4.434 1.00 10.00 H new ATOM 591 N ALA A 41 -2.410 -9.000 1.647 1.00 10.00 N ATOM 592 CA ALA A 41 -1.717 -8.051 0.769 1.00 10.00 C ATOM 593 C ALA A 41 -0.528 -7.393 1.474 1.00 10.00 C ATOM 594 O ALA A 41 0.516 -7.243 0.854 1.00 10.00 O ATOM 595 CB ALA A 41 -2.644 -6.951 0.258 1.00 10.00 C ATOM 0 H ALA A 41 -2.032 -9.030 2.594 1.00 10.00 H new ATOM 0 HA ALA A 41 -1.363 -8.639 -0.077 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -2.084 -6.274 -0.387 1.00 10.00 H new ATOM 0 HB2 ALA A 41 -3.462 -7.398 -0.307 1.00 10.00 H new ATOM 0 HB3 ALA A 41 -3.049 -6.394 1.103 1.00 10.00 H new ATOM 601 N PRO A 42 -0.695 -6.953 2.764 1.00 10.00 N ATOM 602 CA PRO A 42 0.330 -6.234 3.558 1.00 10.00 C ATOM 603 C PRO A 42 1.768 -6.791 3.499 1.00 10.00 C ATOM 604 O PRO A 42 2.261 -7.339 4.485 1.00 10.00 O ATOM 605 CB PRO A 42 -0.204 -6.331 5.010 1.00 10.00 C ATOM 606 CG PRO A 42 -1.394 -7.222 4.947 1.00 10.00 C ATOM 607 CD PRO A 42 -1.927 -7.062 3.564 1.00 10.00 C ATOM 0 HA PRO A 42 0.445 -5.227 3.156 1.00 10.00 H new ATOM 0 HB2 PRO A 42 0.554 -6.738 5.679 1.00 10.00 H new ATOM 0 HB3 PRO A 42 -0.472 -5.347 5.394 1.00 10.00 H new ATOM 0 HG2 PRO A 42 -1.121 -8.258 5.147 1.00 10.00 H new ATOM 0 HG3 PRO A 42 -2.138 -6.939 5.691 1.00 10.00 H new ATOM 0 HD2 PRO A 42 -2.535 -7.915 3.261 1.00 10.00 H new ATOM 0 HD3 PRO A 42 -2.553 -6.175 3.470 1.00 10.00 H new ATOM 615 N CYS A 43 2.410 -6.642 2.341 1.00 10.00 N ATOM 616 CA CYS A 43 3.860 -6.783 2.176 1.00 10.00 C ATOM 617 C CYS A 43 4.210 -6.740 0.695 1.00 10.00 C ATOM 618 O CYS A 43 3.867 -7.646 -0.057 1.00 10.00 O ATOM 619 CB CYS A 43 4.422 -8.078 2.765 1.00 10.00 C ATOM 620 SG CYS A 43 6.154 -7.928 3.317 1.00 10.00 S ATOM 0 H CYS A 43 1.928 -6.415 1.471 1.00 10.00 H new ATOM 0 HA CYS A 43 4.310 -5.954 2.722 1.00 10.00 H new ATOM 0 HB2 CYS A 43 3.804 -8.383 3.609 1.00 10.00 H new ATOM 0 HB3 CYS A 43 4.353 -8.869 2.018 1.00 10.00 H new ATOM 625 N ARG A 44 4.858 -5.675 0.271 1.00 10.00 N ATOM 626 CA ARG A 44 5.341 -5.566 -1.088 1.00 10.00 C ATOM 627 C ARG A 44 6.512 -4.598 -1.119 1.00 10.00 C ATOM 628 O ARG A 44 6.416 -3.486 -0.598 1.00 10.00 O ATOM 629 CB ARG A 44 4.219 -5.076 -2.016 1.00 10.00 C ATOM 630 CG ARG A 44 4.107 -5.840 -3.337 1.00 10.00 C ATOM 631 CD ARG A 44 5.207 -5.474 -4.348 1.00 10.00 C ATOM 632 NE ARG A 44 5.823 -6.671 -4.931 1.00 10.00 N ATOM 633 CZ ARG A 44 6.908 -6.663 -5.708 1.00 10.00 C ATOM 634 NH1 ARG A 44 7.581 -5.536 -5.912 1.00 10.00 N ATOM 635 NH2 ARG A 44 7.339 -7.798 -6.252 1.00 10.00 N ATOM 0 H ARG A 44 5.063 -4.865 0.856 1.00 10.00 H new ATOM 0 HA ARG A 44 5.668 -6.545 -1.438 1.00 10.00 H new ATOM 0 HB2 ARG A 44 3.269 -5.150 -1.487 1.00 10.00 H new ATOM 0 HB3 ARG A 44 4.381 -4.020 -2.234 1.00 10.00 H new ATOM 0 HG2 ARG A 44 4.151 -6.910 -3.134 1.00 10.00 H new ATOM 0 HG3 ARG A 44 3.133 -5.640 -3.783 1.00 10.00 H new ATOM 0 HD2 ARG A 44 4.783 -4.859 -5.142 1.00 10.00 H new ATOM 0 HD3 ARG A 44 5.971 -4.874 -3.854 1.00 10.00 H new ATOM 0 HE ARG A 44 5.392 -7.573 -4.728 1.00 10.00 H new ATOM 0 HH11 ARG A 44 7.269 -4.669 -5.474 1.00 10.00 H new ATOM 0 HH12 ARG A 44 8.409 -5.537 -6.507 1.00 10.00 H new ATOM 0 HH21 ARG A 44 6.841 -8.670 -6.075 1.00 10.00 H new ATOM 0 HH22 ARG A 44 8.168 -7.796 -6.846 1.00 10.00 H new ATOM 649 N VAL A 45 7.616 -5.017 -1.703 1.00 10.00 N ATOM 650 CA VAL A 45 8.768 -4.139 -1.835 1.00 10.00 C ATOM 651 C VAL A 45 8.575 -3.215 -3.023 1.00 10.00 C ATOM 652 O VAL A 45 8.060 -3.614 -4.067 1.00 10.00 O ATOM 653 CB VAL A 45 10.102 -4.925 -1.949 1.00 10.00 C ATOM 654 CG1 VAL A 45 9.889 -6.229 -2.686 1.00 10.00 C ATOM 655 CG2 VAL A 45 11.186 -4.096 -2.642 1.00 10.00 C ATOM 0 H VAL A 45 7.743 -5.951 -2.092 1.00 10.00 H new ATOM 0 HA VAL A 45 8.839 -3.543 -0.925 1.00 10.00 H new ATOM 0 HB VAL A 45 10.443 -5.142 -0.937 1.00 10.00 H new ATOM 0 HG11 VAL A 45 10.835 -6.766 -2.756 1.00 10.00 H new ATOM 0 HG12 VAL A 45 9.165 -6.838 -2.145 1.00 10.00 H new ATOM 0 HG13 VAL A 45 9.513 -6.023 -3.688 1.00 10.00 H new ATOM 0 HG21 VAL A 45 12.105 -4.678 -2.704 1.00 10.00 H new ATOM 0 HG22 VAL A 45 10.855 -3.832 -3.646 1.00 10.00 H new ATOM 0 HG23 VAL A 45 11.370 -3.187 -2.070 1.00 10.00 H new ATOM 665 N ILE A 46 8.954 -1.973 -2.835 1.00 10.00 N ATOM 666 CA ILE A 46 8.785 -0.960 -3.828 1.00 10.00 C ATOM 667 C ILE A 46 10.077 -0.749 -4.573 1.00 10.00 C ATOM 668 O ILE A 46 11.164 -0.936 -4.028 1.00 10.00 O ATOM 669 CB ILE A 46 8.362 0.375 -3.171 1.00 10.00 C ATOM 670 CG1 ILE A 46 7.212 1.025 -3.924 1.00 10.00 C ATOM 671 CG2 ILE A 46 9.536 1.322 -3.051 1.00 10.00 C ATOM 672 CD1 ILE A 46 5.860 0.436 -3.577 1.00 10.00 C ATOM 0 H ILE A 46 9.393 -1.642 -1.976 1.00 10.00 H new ATOM 0 HA ILE A 46 8.008 -1.285 -4.520 1.00 10.00 H new ATOM 0 HB ILE A 46 8.011 0.147 -2.164 1.00 10.00 H new ATOM 0 HG12 ILE A 46 7.202 2.093 -3.707 1.00 10.00 H new ATOM 0 HG13 ILE A 46 7.382 0.919 -4.995 1.00 10.00 H new ATOM 0 HG21 ILE A 46 9.208 2.251 -2.586 1.00 10.00 H new ATOM 0 HG22 ILE A 46 10.312 0.864 -2.438 1.00 10.00 H new ATOM 0 HG23 ILE A 46 9.935 1.534 -4.043 1.00 10.00 H new ATOM 0 HD11 ILE A 46 5.084 0.945 -4.149 1.00 10.00 H new ATOM 0 HD12 ILE A 46 5.853 -0.626 -3.820 1.00 10.00 H new ATOM 0 HD13 ILE A 46 5.669 0.565 -2.512 1.00 10.00 H new ATOM 684 N GLU A 47 9.954 -0.408 -5.821 1.00 10.00 N ATOM 685 CA GLU A 47 11.079 0.068 -6.570 1.00 10.00 C ATOM 686 C GLU A 47 11.180 1.572 -6.361 1.00 10.00 C ATOM 687 O GLU A 47 10.164 2.228 -6.147 1.00 10.00 O ATOM 688 CB GLU A 47 10.911 -0.309 -8.036 1.00 10.00 C ATOM 689 CG GLU A 47 10.519 -1.765 -8.198 1.00 10.00 C ATOM 690 CD GLU A 47 10.576 -2.236 -9.637 1.00 10.00 C ATOM 691 OE1 GLU A 47 9.878 -1.646 -10.484 1.00 10.00 O ATOM 692 OE2 GLU A 47 11.339 -3.185 -9.930 1.00 10.00 O ATOM 0 H GLU A 47 9.080 -0.451 -6.345 1.00 10.00 H new ATOM 0 HA GLU A 47 12.008 -0.390 -6.231 1.00 10.00 H new ATOM 0 HB2 GLU A 47 10.150 0.326 -8.490 1.00 10.00 H new ATOM 0 HB3 GLU A 47 11.843 -0.121 -8.569 1.00 10.00 H new ATOM 0 HG2 GLU A 47 11.181 -2.384 -7.592 1.00 10.00 H new ATOM 0 HG3 GLU A 47 9.509 -1.909 -7.814 1.00 10.00 H new ATOM 699 N PRO A 48 12.397 2.112 -6.304 1.00 10.00 N ATOM 700 CA PRO A 48 12.639 3.551 -6.256 1.00 10.00 C ATOM 701 C PRO A 48 11.727 4.342 -7.198 1.00 10.00 C ATOM 702 O PRO A 48 11.996 4.441 -8.395 1.00 10.00 O ATOM 703 CB PRO A 48 14.087 3.675 -6.721 1.00 10.00 C ATOM 704 CG PRO A 48 14.735 2.361 -6.426 1.00 10.00 C ATOM 705 CD PRO A 48 13.640 1.343 -6.215 1.00 10.00 C ATOM 0 HA PRO A 48 12.443 3.955 -5.263 1.00 10.00 H new ATOM 0 HB2 PRO A 48 14.135 3.902 -7.786 1.00 10.00 H new ATOM 0 HB3 PRO A 48 14.595 4.485 -6.199 1.00 10.00 H new ATOM 0 HG2 PRO A 48 15.382 2.061 -7.250 1.00 10.00 H new ATOM 0 HG3 PRO A 48 15.363 2.436 -5.538 1.00 10.00 H new ATOM 0 HD2 PRO A 48 13.676 0.559 -6.972 1.00 10.00 H new ATOM 0 HD3 PRO A 48 13.735 0.854 -5.245 1.00 10.00 H new ATOM 713 N GLY A 49 10.630 4.869 -6.665 1.00 10.00 N ATOM 714 CA GLY A 49 9.740 5.674 -7.485 1.00 10.00 C ATOM 715 C GLY A 49 8.619 4.854 -8.085 1.00 10.00 C ATOM 716 O GLY A 49 7.881 5.332 -8.944 1.00 10.00 O ATOM 0 H GLY A 49 10.342 4.756 -5.693 1.00 10.00 H new ATOM 0 HA2 GLY A 49 9.318 6.476 -6.880 1.00 10.00 H new ATOM 0 HA3 GLY A 49 10.312 6.145 -8.285 1.00 10.00 H new ATOM 720 N GLY A 50 8.491 3.616 -7.622 1.00 10.00 N ATOM 721 CA GLY A 50 7.486 2.718 -8.140 1.00 10.00 C ATOM 722 C GLY A 50 6.198 2.749 -7.345 1.00 10.00 C ATOM 723 O GLY A 50 6.069 3.508 -6.381 1.00 10.00 O ATOM 0 H GLY A 50 9.076 3.218 -6.887 1.00 10.00 H new ATOM 0 HA2 GLY A 50 7.273 2.979 -9.177 1.00 10.00 H new ATOM 0 HA3 GLY A 50 7.881 1.702 -8.142 1.00 10.00 H new ATOM 727 N TRP A 51 5.258 1.898 -7.739 1.00 10.00 N ATOM 728 CA TRP A 51 3.959 1.817 -7.082 1.00 10.00 C ATOM 729 C TRP A 51 3.732 0.446 -6.471 1.00 10.00 C ATOM 730 O TRP A 51 4.436 -0.517 -6.775 1.00 10.00 O ATOM 731 CB TRP A 51 2.821 2.109 -8.066 1.00 10.00 C ATOM 732 CG TRP A 51 2.505 3.561 -8.235 1.00 10.00 C ATOM 733 CD1 TRP A 51 3.279 4.619 -7.881 1.00 10.00 C ATOM 734 CD2 TRP A 51 1.313 4.113 -8.805 1.00 10.00 C ATOM 735 NE1 TRP A 51 2.645 5.792 -8.208 1.00 10.00 N ATOM 736 CE2 TRP A 51 1.438 5.508 -8.771 1.00 10.00 C ATOM 737 CE3 TRP A 51 0.154 3.564 -9.339 1.00 10.00 C ATOM 738 CZ2 TRP A 51 0.453 6.359 -9.253 1.00 10.00 C ATOM 739 CZ3 TRP A 51 -0.829 4.406 -9.822 1.00 10.00 C ATOM 740 CH2 TRP A 51 -0.674 5.794 -9.775 1.00 10.00 C ATOM 0 H TRP A 51 5.373 1.249 -8.517 1.00 10.00 H new ATOM 0 HA TRP A 51 3.960 2.569 -6.293 1.00 10.00 H new ATOM 0 HB2 TRP A 51 3.082 1.691 -9.038 1.00 10.00 H new ATOM 0 HB3 TRP A 51 1.923 1.592 -7.728 1.00 10.00 H new ATOM 0 HD1 TRP A 51 4.249 4.548 -7.412 1.00 10.00 H new ATOM 0 HE1 TRP A 51 3.019 6.728 -8.054 1.00 10.00 H new ATOM 0 HE3 TRP A 51 0.023 2.493 -9.376 1.00 10.00 H new ATOM 0 HZ2 TRP A 51 0.574 7.432 -9.216 1.00 10.00 H new ATOM 0 HZ3 TRP A 51 -1.731 3.985 -10.242 1.00 10.00 H new ATOM 0 HH2 TRP A 51 -1.459 6.430 -10.158 1.00 10.00 H new ATOM 751 N ALA A 52 2.735 0.390 -5.613 1.00 10.00 N ATOM 752 CA ALA A 52 2.262 -0.842 -5.036 1.00 10.00 C ATOM 753 C ALA A 52 0.756 -0.753 -4.933 1.00 10.00 C ATOM 754 O ALA A 52 0.223 0.031 -4.157 1.00 10.00 O ATOM 755 CB ALA A 52 2.889 -1.084 -3.672 1.00 10.00 C ATOM 0 H ALA A 52 2.225 1.214 -5.295 1.00 10.00 H new ATOM 0 HA ALA A 52 2.547 -1.685 -5.666 1.00 10.00 H new ATOM 0 HB1 ALA A 52 2.514 -2.021 -3.260 1.00 10.00 H new ATOM 0 HB2 ALA A 52 3.973 -1.141 -3.775 1.00 10.00 H new ATOM 0 HB3 ALA A 52 2.631 -0.264 -3.002 1.00 10.00 H new ATOM 761 N THR A 53 0.085 -1.521 -5.759 1.00 10.00 N ATOM 762 CA THR A 53 -1.362 -1.478 -5.849 1.00 10.00 C ATOM 763 C THR A 53 -1.986 -2.261 -4.726 1.00 10.00 C ATOM 764 O THR A 53 -1.628 -3.417 -4.485 1.00 10.00 O ATOM 765 CB THR A 53 -1.817 -2.067 -7.195 1.00 10.00 C ATOM 766 OG1 THR A 53 -1.095 -1.435 -8.260 1.00 10.00 O ATOM 767 CG2 THR A 53 -3.319 -1.902 -7.407 1.00 10.00 C ATOM 0 H THR A 53 0.523 -2.194 -6.388 1.00 10.00 H new ATOM 0 HA THR A 53 -1.682 -0.439 -5.775 1.00 10.00 H new ATOM 0 HB THR A 53 -1.605 -3.136 -7.187 1.00 10.00 H new ATOM 0 HG1 THR A 53 -1.678 -0.790 -8.713 1.00 10.00 H new ATOM 0 HG21 THR A 53 -3.600 -2.331 -8.369 1.00 10.00 H new ATOM 0 HG22 THR A 53 -3.857 -2.415 -6.610 1.00 10.00 H new ATOM 0 HG23 THR A 53 -3.574 -0.842 -7.394 1.00 10.00 H new ATOM 775 N PHE A 54 -2.933 -1.634 -4.055 1.00 10.00 N ATOM 776 CA PHE A 54 -3.580 -2.249 -2.921 1.00 10.00 C ATOM 777 C PHE A 54 -5.056 -1.936 -2.986 1.00 10.00 C ATOM 778 O PHE A 54 -5.437 -0.808 -3.303 1.00 10.00 O ATOM 779 CB PHE A 54 -2.948 -1.776 -1.594 1.00 10.00 C ATOM 780 CG PHE A 54 -1.514 -2.215 -1.426 1.00 10.00 C ATOM 781 CD1 PHE A 54 -1.186 -3.567 -1.402 1.00 10.00 C ATOM 782 CD2 PHE A 54 -0.490 -1.282 -1.298 1.00 10.00 C ATOM 783 CE1 PHE A 54 0.125 -3.975 -1.256 1.00 10.00 C ATOM 784 CE2 PHE A 54 0.820 -1.692 -1.150 1.00 10.00 C ATOM 785 CZ PHE A 54 1.128 -3.039 -1.130 1.00 10.00 C ATOM 0 H PHE A 54 -3.269 -0.697 -4.279 1.00 10.00 H new ATOM 0 HA PHE A 54 -3.442 -3.330 -2.956 1.00 10.00 H new ATOM 0 HB2 PHE A 54 -2.996 -0.688 -1.544 1.00 10.00 H new ATOM 0 HB3 PHE A 54 -3.538 -2.159 -0.762 1.00 10.00 H new ATOM 0 HD1 PHE A 54 -1.967 -4.307 -1.499 1.00 10.00 H new ATOM 0 HD2 PHE A 54 -0.722 -0.227 -1.315 1.00 10.00 H new ATOM 0 HE1 PHE A 54 0.364 -5.028 -1.241 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.606 -0.958 -1.050 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.154 -3.358 -1.016 1.00 10.00 H new ATOM 795 N ALA A 55 -5.870 -2.961 -2.769 1.00 10.00 N ATOM 796 CA ALA A 55 -7.316 -2.848 -2.883 1.00 10.00 C ATOM 797 C ALA A 55 -7.843 -1.650 -2.116 1.00 10.00 C ATOM 798 O ALA A 55 -7.916 -1.661 -0.886 1.00 10.00 O ATOM 799 CB ALA A 55 -7.987 -4.129 -2.407 1.00 10.00 C ATOM 0 H ALA A 55 -5.546 -3.893 -2.509 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.557 -2.696 -3.935 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -9.069 -4.029 -2.498 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.647 -4.966 -3.017 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -7.726 -4.311 -1.364 1.00 10.00 H new ATOM 805 N GLY A 56 -8.164 -0.599 -2.859 1.00 10.00 N ATOM 806 CA GLY A 56 -8.722 0.573 -2.249 1.00 10.00 C ATOM 807 C GLY A 56 -10.139 0.301 -1.780 1.00 10.00 C ATOM 808 O GLY A 56 -10.679 -0.776 -2.048 1.00 10.00 O ATOM 0 H GLY A 56 -8.045 -0.545 -3.871 1.00 10.00 H new ATOM 0 HA2 GLY A 56 -8.105 0.880 -1.404 1.00 10.00 H new ATOM 0 HA3 GLY A 56 -8.720 1.398 -2.962 1.00 10.00 H new ATOM 812 N TYR A 57 -10.780 1.259 -1.124 1.00 10.00 N ATOM 813 CA TYR A 57 -12.112 1.007 -0.596 1.00 10.00 C ATOM 814 C TYR A 57 -13.165 1.200 -1.694 1.00 10.00 C ATOM 815 O TYR A 57 -13.798 2.247 -1.821 1.00 10.00 O ATOM 816 CB TYR A 57 -12.393 1.860 0.658 1.00 10.00 C ATOM 817 CG TYR A 57 -12.558 3.351 0.431 1.00 10.00 C ATOM 818 CD1 TYR A 57 -11.507 4.131 -0.036 1.00 10.00 C ATOM 819 CD2 TYR A 57 -13.767 3.981 0.712 1.00 10.00 C ATOM 820 CE1 TYR A 57 -11.656 5.491 -0.220 1.00 10.00 C ATOM 821 CE2 TYR A 57 -13.922 5.338 0.526 1.00 10.00 C ATOM 822 CZ TYR A 57 -12.865 6.088 0.064 1.00 10.00 C ATOM 823 OH TYR A 57 -13.019 7.441 -0.119 1.00 10.00 O ATOM 0 H TYR A 57 -10.411 2.194 -0.948 1.00 10.00 H new ATOM 0 HA TYR A 57 -12.169 -0.032 -0.272 1.00 10.00 H new ATOM 0 HB2 TYR A 57 -13.299 1.483 1.132 1.00 10.00 H new ATOM 0 HB3 TYR A 57 -11.577 1.709 1.365 1.00 10.00 H new ATOM 0 HD1 TYR A 57 -10.558 3.666 -0.259 1.00 10.00 H new ATOM 0 HD2 TYR A 57 -14.597 3.397 1.082 1.00 10.00 H new ATOM 0 HE1 TYR A 57 -10.830 6.084 -0.584 1.00 10.00 H new ATOM 0 HE2 TYR A 57 -14.869 5.810 0.742 1.00 10.00 H new ATOM 0 HH TYR A 57 -13.931 7.703 0.126 1.00 10.00 H new ATOM 887 N TYR A 63 -10.500 -1.167 3.523 1.00 10.00 N ATOM 888 CA TYR A 63 -9.986 0.169 3.301 1.00 10.00 C ATOM 889 C TYR A 63 -8.601 0.284 3.898 1.00 10.00 C ATOM 890 O TYR A 63 -8.444 0.207 5.111 1.00 10.00 O ATOM 891 CB TYR A 63 -10.944 1.208 3.909 1.00 10.00 C ATOM 892 CG TYR A 63 -10.370 2.604 4.064 1.00 10.00 C ATOM 893 CD1 TYR A 63 -10.177 3.416 2.952 1.00 10.00 C ATOM 894 CD2 TYR A 63 -9.996 3.102 5.306 1.00 10.00 C ATOM 895 CE1 TYR A 63 -9.634 4.680 3.072 1.00 10.00 C ATOM 896 CE2 TYR A 63 -9.447 4.365 5.432 1.00 10.00 C ATOM 897 CZ TYR A 63 -9.368 5.181 4.386 1.00 10.00 C ATOM 898 OH TYR A 63 -8.711 6.403 4.433 1.00 10.00 O ATOM 0 HA TYR A 63 -9.916 0.363 2.231 1.00 10.00 H new ATOM 0 HB2 TYR A 63 -11.835 1.266 3.284 1.00 10.00 H new ATOM 0 HB3 TYR A 63 -11.264 0.854 4.889 1.00 10.00 H new ATOM 0 HD1 TYR A 63 -10.457 3.051 1.975 1.00 10.00 H new ATOM 0 HD2 TYR A 63 -10.136 2.493 6.187 1.00 10.00 H new ATOM 0 HE1 TYR A 63 -9.416 5.275 2.197 1.00 10.00 H new ATOM 0 HE2 TYR A 63 -9.078 4.692 6.393 1.00 10.00 H new ATOM 0 HH TYR A 63 -8.574 6.665 5.367 1.00 10.00 H new ATOM 908 N VAL A 64 -7.591 0.402 3.047 1.00 10.00 N ATOM 909 CA VAL A 64 -6.244 0.623 3.530 1.00 10.00 C ATOM 910 C VAL A 64 -6.212 1.932 4.314 1.00 10.00 C ATOM 911 O VAL A 64 -6.683 2.966 3.833 1.00 10.00 O ATOM 912 CB VAL A 64 -5.172 0.631 2.389 1.00 10.00 C ATOM 913 CG1 VAL A 64 -5.805 0.472 1.005 1.00 10.00 C ATOM 914 CG2 VAL A 64 -4.335 1.896 2.432 1.00 10.00 C ATOM 0 H VAL A 64 -7.681 0.349 2.032 1.00 10.00 H new ATOM 0 HA VAL A 64 -5.979 -0.214 4.176 1.00 10.00 H new ATOM 0 HB VAL A 64 -4.524 -0.228 2.564 1.00 10.00 H new ATOM 0 HG11 VAL A 64 -5.024 0.483 0.244 1.00 10.00 H new ATOM 0 HG12 VAL A 64 -6.344 -0.474 0.958 1.00 10.00 H new ATOM 0 HG13 VAL A 64 -6.498 1.294 0.825 1.00 10.00 H new ATOM 0 HG21 VAL A 64 -3.599 1.873 1.628 1.00 10.00 H new ATOM 0 HG22 VAL A 64 -4.982 2.765 2.308 1.00 10.00 H new ATOM 0 HG23 VAL A 64 -3.822 1.960 3.391 1.00 10.00 H new ATOM 924 N THR A 65 -5.697 1.876 5.527 1.00 10.00 N ATOM 925 CA THR A 65 -5.660 3.050 6.375 1.00 10.00 C ATOM 926 C THR A 65 -4.357 3.114 7.160 1.00 10.00 C ATOM 927 O THR A 65 -4.189 3.964 8.037 1.00 10.00 O ATOM 928 CB THR A 65 -6.889 3.133 7.331 1.00 10.00 C ATOM 929 OG1 THR A 65 -6.841 4.348 8.089 1.00 10.00 O ATOM 930 CG2 THR A 65 -6.972 1.944 8.294 1.00 10.00 C ATOM 0 H THR A 65 -5.300 1.034 5.945 1.00 10.00 H new ATOM 0 HA THR A 65 -5.711 3.917 5.716 1.00 10.00 H new ATOM 0 HB THR A 65 -7.778 3.111 6.701 1.00 10.00 H new ATOM 0 HG1 THR A 65 -5.913 4.655 8.157 1.00 10.00 H new ATOM 0 HG21 THR A 65 -7.847 2.055 8.935 1.00 10.00 H new ATOM 0 HG22 THR A 65 -7.056 1.019 7.724 1.00 10.00 H new ATOM 0 HG23 THR A 65 -6.073 1.911 8.909 1.00 10.00 H new ATOM 938 N GLY A 66 -3.422 2.237 6.829 1.00 10.00 N ATOM 939 CA GLY A 66 -2.125 2.306 7.457 1.00 10.00 C ATOM 940 C GLY A 66 -1.050 1.629 6.644 1.00 10.00 C ATOM 941 O GLY A 66 -1.206 0.491 6.226 1.00 10.00 O ATOM 0 H GLY A 66 -3.537 1.489 6.145 1.00 10.00 H new ATOM 0 HA2 GLY A 66 -1.855 3.351 7.611 1.00 10.00 H new ATOM 0 HA3 GLY A 66 -2.177 1.842 8.442 1.00 10.00 H new ATOM 945 N LEU A 67 0.031 2.339 6.401 1.00 10.00 N ATOM 946 CA LEU A 67 1.185 1.753 5.746 1.00 10.00 C ATOM 947 C LEU A 67 2.237 1.419 6.791 1.00 10.00 C ATOM 948 O LEU A 67 2.550 2.238 7.653 1.00 10.00 O ATOM 949 CB LEU A 67 1.769 2.690 4.672 1.00 10.00 C ATOM 950 CG LEU A 67 1.294 2.454 3.232 1.00 10.00 C ATOM 951 CD1 LEU A 67 1.553 3.685 2.396 1.00 10.00 C ATOM 952 CD2 LEU A 67 2.025 1.285 2.602 1.00 10.00 C ATOM 0 H LEU A 67 0.137 3.323 6.647 1.00 10.00 H new ATOM 0 HA LEU A 67 0.868 0.842 5.238 1.00 10.00 H new ATOM 0 HB2 LEU A 67 1.529 3.717 4.947 1.00 10.00 H new ATOM 0 HB3 LEU A 67 2.855 2.600 4.693 1.00 10.00 H new ATOM 0 HG LEU A 67 0.227 2.235 3.266 1.00 10.00 H new ATOM 0 HD11 LEU A 67 1.213 3.510 1.375 1.00 10.00 H new ATOM 0 HD12 LEU A 67 1.012 4.532 2.818 1.00 10.00 H new ATOM 0 HD13 LEU A 67 2.621 3.903 2.390 1.00 10.00 H new ATOM 0 HD21 LEU A 67 1.669 1.140 1.582 1.00 10.00 H new ATOM 0 HD22 LEU A 67 3.095 1.491 2.587 1.00 10.00 H new ATOM 0 HD23 LEU A 67 1.837 0.382 3.183 1.00 10.00 H new ATOM 964 N HIS A 68 2.772 0.219 6.707 1.00 10.00 N ATOM 965 CA HIS A 68 3.780 -0.248 7.647 1.00 10.00 C ATOM 966 C HIS A 68 4.999 -0.733 6.881 1.00 10.00 C ATOM 967 O HIS A 68 4.869 -1.192 5.756 1.00 10.00 O ATOM 968 CB HIS A 68 3.194 -1.379 8.495 1.00 10.00 C ATOM 969 CG HIS A 68 2.892 -0.974 9.903 1.00 10.00 C ATOM 970 ND1 HIS A 68 3.584 -1.446 10.996 1.00 10.00 N ATOM 971 CD2 HIS A 68 1.967 -0.115 10.391 1.00 10.00 C ATOM 972 CE1 HIS A 68 3.101 -0.895 12.093 1.00 10.00 C ATOM 973 NE2 HIS A 68 2.119 -0.085 11.752 1.00 10.00 N ATOM 0 H HIS A 68 2.524 -0.462 5.989 1.00 10.00 H new ATOM 0 HA HIS A 68 4.082 0.567 8.305 1.00 10.00 H new ATOM 0 HB2 HIS A 68 2.279 -1.739 8.025 1.00 10.00 H new ATOM 0 HB3 HIS A 68 3.895 -2.214 8.508 1.00 10.00 H new ATOM 0 HD2 HIS A 68 1.244 0.443 9.815 1.00 10.00 H new ATOM 0 HE1 HIS A 68 3.451 -1.077 13.099 1.00 10.00 H new ATOM 0 HE2 HIS A 68 1.562 0.474 12.398 1.00 10.00 H new ATOM 982 N THR A 69 6.184 -0.603 7.441 1.00 10.00 N ATOM 983 CA THR A 69 7.377 -1.027 6.724 1.00 10.00 C ATOM 984 C THR A 69 7.572 -2.535 6.839 1.00 10.00 C ATOM 985 O THR A 69 7.618 -3.084 7.941 1.00 10.00 O ATOM 986 CB THR A 69 8.637 -0.301 7.216 1.00 10.00 C ATOM 987 OG1 THR A 69 8.292 0.669 8.222 1.00 10.00 O ATOM 988 CG2 THR A 69 9.336 0.387 6.045 1.00 10.00 C ATOM 0 H THR A 69 6.350 -0.216 8.370 1.00 10.00 H new ATOM 0 HA THR A 69 7.225 -0.763 5.677 1.00 10.00 H new ATOM 0 HB THR A 69 9.315 -1.034 7.653 1.00 10.00 H new ATOM 0 HG1 THR A 69 9.104 1.124 8.529 1.00 10.00 H new ATOM 0 HG21 THR A 69 10.229 0.899 6.404 1.00 10.00 H new ATOM 0 HG22 THR A 69 9.620 -0.358 5.302 1.00 10.00 H new ATOM 0 HG23 THR A 69 8.659 1.112 5.592 1.00 10.00 H new ATOM 996 N CYS A 70 7.672 -3.197 5.695 1.00 10.00 N ATOM 997 CA CYS A 70 7.797 -4.645 5.658 1.00 10.00 C ATOM 998 C CYS A 70 9.264 -5.032 5.526 1.00 10.00 C ATOM 999 O CYS A 70 10.122 -4.163 5.361 1.00 10.00 O ATOM 1000 CB CYS A 70 6.992 -5.243 4.498 1.00 10.00 C ATOM 1001 SG CYS A 70 6.045 -6.734 4.955 1.00 10.00 S ATOM 0 H CYS A 70 7.669 -2.751 4.778 1.00 10.00 H new ATOM 0 HA CYS A 70 7.396 -5.046 6.589 1.00 10.00 H new ATOM 0 HB2 CYS A 70 6.303 -4.488 4.118 1.00 10.00 H new ATOM 0 HB3 CYS A 70 7.673 -5.491 3.684 1.00 10.00 H new ATOM 1006 N ASP A 71 9.561 -6.321 5.590 1.00 10.00 N ATOM 1007 CA ASP A 71 10.909 -6.789 5.303 1.00 10.00 C ATOM 1008 C ASP A 71 10.910 -7.538 3.980 1.00 10.00 C ATOM 1009 O ASP A 71 9.896 -8.116 3.608 1.00 10.00 O ATOM 1010 CB ASP A 71 11.466 -7.691 6.409 1.00 10.00 C ATOM 1011 CG ASP A 71 10.850 -9.075 6.431 1.00 10.00 C ATOM 1012 OD1 ASP A 71 9.753 -9.231 7.009 1.00 10.00 O ATOM 1013 OD2 ASP A 71 11.440 -10.004 5.845 1.00 10.00 O ATOM 0 H ASP A 71 8.896 -7.054 5.835 1.00 10.00 H new ATOM 0 HA ASP A 71 11.556 -5.914 5.247 1.00 10.00 H new ATOM 0 HB2 ASP A 71 12.544 -7.784 6.281 1.00 10.00 H new ATOM 0 HB3 ASP A 71 11.300 -7.213 7.374 1.00 10.00 H new