USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=14 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 18 TYR OH : rot 180:sc= 0.211 USER MOD Set 1.2: A 53 THR OG1 : rot -103:sc= 1.43 USER MOD Set 2.1: A 14 GLN : amide:sc= 0.523 K(o=1.1,f=-3.1!) USER MOD Set 2.2: A 63 TYR OH : rot 180:sc= 0.575 USER MOD Single : A 12 TYR OH : rot 147:sc= 0.0148 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -110:sc= -0.799 USER MOD Single : A 22 HIS :FLIP no HD1:sc= 0.0674 F(o=-1.1,f=0.067) USER MOD Single : A 23 ASN : amide:sc= -9.76! C(o=-9.8!,f=-9.4!) USER MOD Single : A 30 SER OG : rot 180:sc=-0.00788 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.42 USER MOD Single : A 35 TYR OH : rot 130:sc= -2.94! USER MOD Single : A 36 THR OG1 : rot -155:sc= -2.28! USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= -2.67! C(o=-2.7!,f=-7.6!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.134 X(o=-0.13,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.819 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 5 4.166 6.865 7.667 1.00 10.00 N ATOM 46 CA PRO A 5 4.062 5.437 7.378 1.00 10.00 C ATOM 47 C PRO A 5 5.255 4.912 6.582 1.00 10.00 C ATOM 48 O PRO A 5 5.754 5.583 5.673 1.00 10.00 O ATOM 49 CB PRO A 5 2.784 5.365 6.547 1.00 10.00 C ATOM 50 CG PRO A 5 2.743 6.657 5.804 1.00 10.00 C ATOM 51 CD PRO A 5 3.437 7.679 6.675 1.00 10.00 C ATOM 0 HA PRO A 5 4.046 4.827 8.281 1.00 10.00 H new ATOM 0 HB2 PRO A 5 2.803 4.516 5.864 1.00 10.00 H new ATOM 0 HB3 PRO A 5 1.906 5.245 7.181 1.00 10.00 H new ATOM 0 HG2 PRO A 5 3.244 6.566 4.840 1.00 10.00 H new ATOM 0 HG3 PRO A 5 1.714 6.955 5.602 1.00 10.00 H new ATOM 0 HD2 PRO A 5 4.116 8.303 6.094 1.00 10.00 H new ATOM 0 HD3 PRO A 5 2.721 8.347 7.155 1.00 10.00 H new ATOM 59 N VAL A 6 5.697 3.711 6.950 1.00 10.00 N ATOM 60 CA VAL A 6 6.768 2.986 6.260 1.00 10.00 C ATOM 61 C VAL A 6 8.034 3.850 6.074 1.00 10.00 C ATOM 62 O VAL A 6 8.322 4.736 6.877 1.00 10.00 O ATOM 63 CB VAL A 6 6.280 2.388 4.895 1.00 10.00 C ATOM 64 CG1 VAL A 6 4.894 1.812 5.011 1.00 10.00 C ATOM 65 CG2 VAL A 6 6.319 3.380 3.760 1.00 10.00 C ATOM 0 H VAL A 6 5.316 3.204 7.749 1.00 10.00 H new ATOM 0 HA VAL A 6 7.043 2.152 6.905 1.00 10.00 H new ATOM 0 HB VAL A 6 6.987 1.593 4.659 1.00 10.00 H new ATOM 0 HG11 VAL A 6 4.587 1.406 4.047 1.00 10.00 H new ATOM 0 HG12 VAL A 6 4.892 1.017 5.757 1.00 10.00 H new ATOM 0 HG13 VAL A 6 4.199 2.595 5.313 1.00 10.00 H new ATOM 0 HG21 VAL A 6 5.969 2.901 2.846 1.00 10.00 H new ATOM 0 HG22 VAL A 6 5.675 4.227 3.995 1.00 10.00 H new ATOM 0 HG23 VAL A 6 7.341 3.730 3.617 1.00 10.00 H new ATOM 75 N ALA A 7 8.788 3.546 5.022 1.00 10.00 N ATOM 76 CA ALA A 7 10.048 4.197 4.684 1.00 10.00 C ATOM 77 C ALA A 7 9.942 5.712 4.439 1.00 10.00 C ATOM 78 O ALA A 7 10.918 6.322 4.005 1.00 10.00 O ATOM 79 CB ALA A 7 10.605 3.522 3.449 1.00 10.00 C ATOM 0 H ALA A 7 8.529 2.815 4.359 1.00 10.00 H new ATOM 0 HA ALA A 7 10.704 4.090 5.547 1.00 10.00 H new ATOM 0 HB1 ALA A 7 11.550 3.990 3.173 1.00 10.00 H new ATOM 0 HB2 ALA A 7 10.771 2.465 3.656 1.00 10.00 H new ATOM 0 HB3 ALA A 7 9.896 3.624 2.627 1.00 10.00 H new ATOM 85 N GLU A 8 8.763 6.299 4.668 1.00 10.00 N ATOM 86 CA GLU A 8 8.561 7.756 4.587 1.00 10.00 C ATOM 87 C GLU A 8 8.513 8.275 3.146 1.00 10.00 C ATOM 88 O GLU A 8 7.708 9.146 2.824 1.00 10.00 O ATOM 89 CB GLU A 8 9.638 8.502 5.379 1.00 10.00 C ATOM 90 CG GLU A 8 9.604 8.216 6.865 1.00 10.00 C ATOM 91 CD GLU A 8 10.711 8.919 7.617 1.00 10.00 C ATOM 92 OE1 GLU A 8 10.552 10.108 7.945 1.00 10.00 O ATOM 93 OE2 GLU A 8 11.754 8.284 7.881 1.00 10.00 O ATOM 0 H GLU A 8 7.920 5.781 4.915 1.00 10.00 H new ATOM 0 HA GLU A 8 7.585 7.953 5.031 1.00 10.00 H new ATOM 0 HB2 GLU A 8 10.618 8.231 4.988 1.00 10.00 H new ATOM 0 HB3 GLU A 8 9.517 9.574 5.221 1.00 10.00 H new ATOM 0 HG2 GLU A 8 8.641 8.527 7.269 1.00 10.00 H new ATOM 0 HG3 GLU A 8 9.686 7.141 7.026 1.00 10.00 H new ATOM 100 N CYS A 9 9.368 7.740 2.285 1.00 10.00 N ATOM 101 CA CYS A 9 9.459 8.209 0.901 1.00 10.00 C ATOM 102 C CYS A 9 8.275 7.744 0.066 1.00 10.00 C ATOM 103 O CYS A 9 8.073 8.218 -1.046 1.00 10.00 O ATOM 104 CB CYS A 9 10.740 7.703 0.232 1.00 10.00 C ATOM 105 SG CYS A 9 12.290 8.244 1.005 1.00 10.00 S ATOM 0 H CYS A 9 10.010 6.982 2.516 1.00 10.00 H new ATOM 0 HA CYS A 9 9.463 9.298 0.947 1.00 10.00 H new ATOM 0 HB2 CYS A 9 10.719 6.613 0.224 1.00 10.00 H new ATOM 0 HB3 CYS A 9 10.740 8.029 -0.808 1.00 10.00 H new ATOM 110 N VAL A 10 7.505 6.806 0.584 1.00 10.00 N ATOM 111 CA VAL A 10 6.405 6.233 -0.174 1.00 10.00 C ATOM 112 C VAL A 10 5.085 6.879 0.257 1.00 10.00 C ATOM 113 O VAL A 10 4.896 7.162 1.439 1.00 10.00 O ATOM 114 CB VAL A 10 6.358 4.684 -0.021 1.00 10.00 C ATOM 115 CG1 VAL A 10 7.547 4.177 0.779 1.00 10.00 C ATOM 116 CG2 VAL A 10 5.055 4.203 0.606 1.00 10.00 C ATOM 0 H VAL A 10 7.619 6.425 1.523 1.00 10.00 H new ATOM 0 HA VAL A 10 6.564 6.443 -1.232 1.00 10.00 H new ATOM 0 HB VAL A 10 6.409 4.270 -1.028 1.00 10.00 H new ATOM 0 HG11 VAL A 10 7.488 3.092 0.870 1.00 10.00 H new ATOM 0 HG12 VAL A 10 8.471 4.449 0.269 1.00 10.00 H new ATOM 0 HG13 VAL A 10 7.535 4.626 1.772 1.00 10.00 H new ATOM 0 HG21 VAL A 10 5.071 3.116 0.691 1.00 10.00 H new ATOM 0 HG22 VAL A 10 4.944 4.643 1.597 1.00 10.00 H new ATOM 0 HG23 VAL A 10 4.216 4.505 -0.021 1.00 10.00 H new ATOM 126 N GLU A 11 4.188 7.136 -0.692 1.00 10.00 N ATOM 127 CA GLU A 11 2.914 7.762 -0.371 1.00 10.00 C ATOM 128 C GLU A 11 1.791 7.173 -1.220 1.00 10.00 C ATOM 129 O GLU A 11 1.916 7.097 -2.437 1.00 10.00 O ATOM 130 CB GLU A 11 2.989 9.275 -0.597 1.00 10.00 C ATOM 131 CG GLU A 11 1.662 9.980 -0.396 1.00 10.00 C ATOM 132 CD GLU A 11 1.734 11.462 -0.691 1.00 10.00 C ATOM 133 OE1 GLU A 11 1.731 11.835 -1.882 1.00 10.00 O ATOM 134 OE2 GLU A 11 1.786 12.258 0.267 1.00 10.00 O ATOM 0 H GLU A 11 4.320 6.922 -1.680 1.00 10.00 H new ATOM 0 HA GLU A 11 2.700 7.567 0.680 1.00 10.00 H new ATOM 0 HB2 GLU A 11 3.725 9.701 0.085 1.00 10.00 H new ATOM 0 HB3 GLU A 11 3.344 9.467 -1.610 1.00 10.00 H new ATOM 0 HG2 GLU A 11 0.911 9.522 -1.040 1.00 10.00 H new ATOM 0 HG3 GLU A 11 1.331 9.835 0.632 1.00 10.00 H new ATOM 141 N TYR A 12 0.710 6.738 -0.582 1.00 10.00 N ATOM 142 CA TYR A 12 -0.442 6.223 -1.321 1.00 10.00 C ATOM 143 C TYR A 12 -1.496 7.288 -1.605 1.00 10.00 C ATOM 144 O TYR A 12 -1.489 8.376 -1.030 1.00 10.00 O ATOM 145 CB TYR A 12 -1.097 5.032 -0.605 1.00 10.00 C ATOM 146 CG TYR A 12 -1.415 5.222 0.867 1.00 10.00 C ATOM 147 CD1 TYR A 12 -1.717 6.487 1.337 1.00 10.00 C ATOM 148 CD2 TYR A 12 -1.411 4.170 1.782 1.00 10.00 C ATOM 149 CE1 TYR A 12 -2.012 6.709 2.665 1.00 10.00 C ATOM 150 CE2 TYR A 12 -1.709 4.382 3.116 1.00 10.00 C ATOM 151 CZ TYR A 12 -1.983 5.484 3.580 1.00 10.00 C ATOM 152 OH TYR A 12 -2.325 5.877 4.873 1.00 10.00 O ATOM 0 H TYR A 12 0.605 6.730 0.433 1.00 10.00 H new ATOM 0 HA TYR A 12 -0.040 5.888 -2.277 1.00 10.00 H new ATOM 0 HB2 TYR A 12 -2.023 4.787 -1.126 1.00 10.00 H new ATOM 0 HB3 TYR A 12 -0.438 4.169 -0.704 1.00 10.00 H new ATOM 0 HD1 TYR A 12 -1.722 7.319 0.649 1.00 10.00 H new ATOM 0 HD2 TYR A 12 -1.171 3.173 1.444 1.00 10.00 H new ATOM 0 HE1 TYR A 12 -2.250 7.694 3.039 1.00 10.00 H new ATOM 0 HE2 TYR A 12 -1.700 3.533 3.784 1.00 10.00 H new ATOM 0 HH TYR A 12 -2.810 5.151 5.318 1.00 10.00 H new ATOM 162 N PHE A 13 -2.385 6.941 -2.520 1.00 10.00 N ATOM 163 CA PHE A 13 -3.574 7.712 -2.816 1.00 10.00 C ATOM 164 C PHE A 13 -4.687 6.722 -3.138 1.00 10.00 C ATOM 165 O PHE A 13 -4.415 5.618 -3.612 1.00 10.00 O ATOM 166 CB PHE A 13 -3.317 8.662 -3.995 1.00 10.00 C ATOM 167 CG PHE A 13 -4.460 9.587 -4.299 1.00 10.00 C ATOM 168 CD1 PHE A 13 -4.700 10.697 -3.503 1.00 10.00 C ATOM 169 CD2 PHE A 13 -5.295 9.348 -5.378 1.00 10.00 C ATOM 170 CE1 PHE A 13 -5.748 11.550 -3.778 1.00 10.00 C ATOM 171 CE2 PHE A 13 -6.349 10.199 -5.660 1.00 10.00 C ATOM 172 CZ PHE A 13 -6.576 11.301 -4.856 1.00 10.00 C ATOM 0 H PHE A 13 -2.296 6.098 -3.088 1.00 10.00 H new ATOM 0 HA PHE A 13 -3.858 8.331 -1.965 1.00 10.00 H new ATOM 0 HB2 PHE A 13 -2.429 9.257 -3.781 1.00 10.00 H new ATOM 0 HB3 PHE A 13 -3.097 8.070 -4.883 1.00 10.00 H new ATOM 0 HD1 PHE A 13 -4.058 10.896 -2.657 1.00 10.00 H new ATOM 0 HD2 PHE A 13 -5.121 8.487 -6.007 1.00 10.00 H new ATOM 0 HE1 PHE A 13 -5.922 12.412 -3.151 1.00 10.00 H new ATOM 0 HE2 PHE A 13 -6.992 10.003 -6.505 1.00 10.00 H new ATOM 0 HZ PHE A 13 -7.399 11.966 -5.070 1.00 10.00 H new ATOM 182 N GLN A 14 -5.924 7.078 -2.850 1.00 10.00 N ATOM 183 CA GLN A 14 -7.024 6.157 -3.063 1.00 10.00 C ATOM 184 C GLN A 14 -7.881 6.599 -4.248 1.00 10.00 C ATOM 185 O GLN A 14 -8.411 7.710 -4.273 1.00 10.00 O ATOM 186 CB GLN A 14 -7.871 6.014 -1.783 1.00 10.00 C ATOM 187 CG GLN A 14 -8.522 7.305 -1.285 1.00 10.00 C ATOM 188 CD GLN A 14 -7.538 8.296 -0.682 1.00 10.00 C ATOM 189 OE1 GLN A 14 -6.996 9.152 -1.379 1.00 10.00 O ATOM 190 NE2 GLN A 14 -7.301 8.196 0.617 1.00 10.00 N ATOM 0 H GLN A 14 -6.191 7.987 -2.472 1.00 10.00 H new ATOM 0 HA GLN A 14 -6.609 5.177 -3.300 1.00 10.00 H new ATOM 0 HB2 GLN A 14 -8.654 5.278 -1.965 1.00 10.00 H new ATOM 0 HB3 GLN A 14 -7.238 5.616 -0.990 1.00 10.00 H new ATOM 0 HG2 GLN A 14 -9.041 7.783 -2.116 1.00 10.00 H new ATOM 0 HG3 GLN A 14 -9.276 7.056 -0.538 1.00 10.00 H new ATOM 0 HE21 GLN A 14 -7.767 7.474 1.166 1.00 10.00 H new ATOM 0 HE22 GLN A 14 -6.652 8.841 1.068 1.00 10.00 H new ATOM 199 N SER A 15 -8.001 5.725 -5.238 1.00 10.00 N ATOM 200 CA SER A 15 -8.807 6.012 -6.407 1.00 10.00 C ATOM 201 C SER A 15 -9.608 4.769 -6.804 1.00 10.00 C ATOM 202 O SER A 15 -9.250 4.058 -7.737 1.00 10.00 O ATOM 203 CB SER A 15 -7.903 6.485 -7.552 1.00 10.00 C ATOM 204 OG SER A 15 -8.634 7.132 -8.583 1.00 10.00 O ATOM 0 H SER A 15 -7.548 4.811 -5.251 1.00 10.00 H new ATOM 0 HA SER A 15 -9.515 6.809 -6.181 1.00 10.00 H new ATOM 0 HB2 SER A 15 -7.150 7.169 -7.159 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.371 5.630 -7.969 1.00 10.00 H new ATOM 0 HG SER A 15 -8.019 7.418 -9.290 1.00 10.00 H new ATOM 210 N TRP A 16 -10.664 4.503 -6.027 1.00 10.00 N ATOM 211 CA TRP A 16 -11.575 3.374 -6.246 1.00 10.00 C ATOM 212 C TRP A 16 -10.832 2.040 -6.400 1.00 10.00 C ATOM 213 O TRP A 16 -10.443 1.653 -7.499 1.00 10.00 O ATOM 214 CB TRP A 16 -12.485 3.622 -7.456 1.00 10.00 C ATOM 215 CG TRP A 16 -13.557 2.583 -7.603 1.00 10.00 C ATOM 216 CD1 TRP A 16 -14.618 2.375 -6.768 1.00 10.00 C ATOM 217 CD2 TRP A 16 -13.670 1.609 -8.647 1.00 10.00 C ATOM 218 NE1 TRP A 16 -15.377 1.326 -7.225 1.00 10.00 N ATOM 219 CE2 TRP A 16 -14.819 0.841 -8.378 1.00 10.00 C ATOM 220 CE3 TRP A 16 -12.911 1.311 -9.783 1.00 10.00 C ATOM 221 CZ2 TRP A 16 -15.226 -0.206 -9.203 1.00 10.00 C ATOM 222 CZ3 TRP A 16 -13.317 0.273 -10.601 1.00 10.00 C ATOM 223 CH2 TRP A 16 -14.464 -0.474 -10.308 1.00 10.00 C ATOM 0 H TRP A 16 -10.913 5.073 -5.218 1.00 10.00 H new ATOM 0 HA TRP A 16 -12.194 3.299 -5.352 1.00 10.00 H new ATOM 0 HB2 TRP A 16 -12.948 4.604 -7.360 1.00 10.00 H new ATOM 0 HB3 TRP A 16 -11.879 3.642 -8.362 1.00 10.00 H new ATOM 0 HD1 TRP A 16 -14.829 2.951 -5.879 1.00 10.00 H new ATOM 0 HE1 TRP A 16 -16.220 0.966 -6.778 1.00 10.00 H new ATOM 0 HE3 TRP A 16 -12.024 1.881 -10.017 1.00 10.00 H new ATOM 0 HZ2 TRP A 16 -16.110 -0.784 -8.979 1.00 10.00 H new ATOM 0 HZ3 TRP A 16 -12.739 0.034 -11.482 1.00 10.00 H new ATOM 0 HH2 TRP A 16 -14.754 -1.279 -10.968 1.00 10.00 H new ATOM 234 N ARG A 17 -10.631 1.358 -5.272 1.00 10.00 N ATOM 235 CA ARG A 17 -10.034 0.015 -5.246 1.00 10.00 C ATOM 236 C ARG A 17 -8.549 0.028 -5.648 1.00 10.00 C ATOM 237 O ARG A 17 -7.895 -1.012 -5.656 1.00 10.00 O ATOM 238 CB ARG A 17 -10.844 -0.947 -6.138 1.00 10.00 C ATOM 239 CG ARG A 17 -10.478 -2.417 -5.972 1.00 10.00 C ATOM 240 CD ARG A 17 -11.413 -3.319 -6.768 1.00 10.00 C ATOM 241 NE ARG A 17 -11.023 -4.730 -6.681 1.00 10.00 N ATOM 242 CZ ARG A 17 -11.881 -5.727 -6.439 1.00 10.00 C ATOM 243 NH1 ARG A 17 -13.173 -5.478 -6.262 1.00 10.00 N ATOM 244 NH2 ARG A 17 -11.442 -6.979 -6.374 1.00 10.00 N ATOM 0 H ARG A 17 -10.876 1.717 -4.349 1.00 10.00 H new ATOM 0 HA ARG A 17 -10.074 -0.343 -4.217 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -11.904 -0.822 -5.918 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -10.700 -0.665 -7.181 1.00 10.00 H new ATOM 0 HG2 ARG A 17 -9.451 -2.576 -6.300 1.00 10.00 H new ATOM 0 HG3 ARG A 17 -10.521 -2.687 -4.917 1.00 10.00 H new ATOM 0 HD2 ARG A 17 -12.432 -3.201 -6.398 1.00 10.00 H new ATOM 0 HD3 ARG A 17 -11.415 -3.007 -7.812 1.00 10.00 H new ATOM 0 HE ARG A 17 -10.039 -4.965 -6.813 1.00 10.00 H new ATOM 0 HH11 ARG A 17 -13.519 -4.520 -6.310 1.00 10.00 H new ATOM 0 HH12 ARG A 17 -13.820 -6.245 -6.078 1.00 10.00 H new ATOM 0 HH21 ARG A 17 -10.451 -7.180 -6.509 1.00 10.00 H new ATOM 0 HH22 ARG A 17 -12.096 -7.740 -6.189 1.00 10.00 H new ATOM 258 N TYR A 18 -8.003 1.204 -5.924 1.00 10.00 N ATOM 259 CA TYR A 18 -6.609 1.332 -6.302 1.00 10.00 C ATOM 260 C TYR A 18 -5.918 2.283 -5.344 1.00 10.00 C ATOM 261 O TYR A 18 -6.049 3.500 -5.466 1.00 10.00 O ATOM 262 CB TYR A 18 -6.478 1.881 -7.720 1.00 10.00 C ATOM 263 CG TYR A 18 -5.270 1.376 -8.496 1.00 10.00 C ATOM 264 CD1 TYR A 18 -3.984 1.670 -8.056 1.00 10.00 C ATOM 265 CD2 TYR A 18 -5.398 0.610 -9.656 1.00 10.00 C ATOM 266 CE1 TYR A 18 -2.873 1.225 -8.743 1.00 10.00 C ATOM 267 CE2 TYR A 18 -4.293 0.171 -10.339 1.00 10.00 C ATOM 268 CZ TYR A 18 -3.094 0.429 -9.945 1.00 10.00 C ATOM 269 OH TYR A 18 -1.932 0.028 -10.573 1.00 10.00 O ATOM 0 H TYR A 18 -8.512 2.088 -5.892 1.00 10.00 H new ATOM 0 HA TYR A 18 -6.148 0.345 -6.262 1.00 10.00 H new ATOM 0 HB2 TYR A 18 -7.380 1.628 -8.276 1.00 10.00 H new ATOM 0 HB3 TYR A 18 -6.430 2.969 -7.669 1.00 10.00 H new ATOM 0 HD1 TYR A 18 -3.852 2.258 -7.160 1.00 10.00 H new ATOM 0 HD2 TYR A 18 -6.383 0.359 -10.021 1.00 10.00 H new ATOM 0 HE1 TYR A 18 -1.875 1.458 -8.403 1.00 10.00 H new ATOM 0 HE2 TYR A 18 -4.433 -0.411 -11.238 1.00 10.00 H new ATOM 0 HH TYR A 18 -2.155 -0.500 -11.368 1.00 10.00 H new ATOM 279 N THR A 19 -5.256 1.729 -4.354 1.00 10.00 N ATOM 280 CA THR A 19 -4.419 2.506 -3.475 1.00 10.00 C ATOM 281 C THR A 19 -2.994 2.550 -4.035 1.00 10.00 C ATOM 282 O THR A 19 -2.247 1.575 -3.935 1.00 10.00 O ATOM 283 CB THR A 19 -4.476 1.901 -2.057 1.00 10.00 C ATOM 284 OG1 THR A 19 -5.784 2.118 -1.507 1.00 10.00 O ATOM 285 CG2 THR A 19 -3.422 2.487 -1.130 1.00 10.00 C ATOM 0 H THR A 19 -5.283 0.733 -4.138 1.00 10.00 H new ATOM 0 HA THR A 19 -4.775 3.534 -3.411 1.00 10.00 H new ATOM 0 HB THR A 19 -4.268 0.834 -2.141 1.00 10.00 H new ATOM 0 HG1 THR A 19 -5.729 2.775 -0.782 1.00 10.00 H new ATOM 0 HG21 THR A 19 -3.507 2.027 -0.146 1.00 10.00 H new ATOM 0 HG22 THR A 19 -2.430 2.292 -1.538 1.00 10.00 H new ATOM 0 HG23 THR A 19 -3.573 3.563 -1.041 1.00 10.00 H new ATOM 293 N ASP A 20 -2.660 3.662 -4.693 1.00 10.00 N ATOM 294 CA ASP A 20 -1.354 3.830 -5.322 1.00 10.00 C ATOM 295 C ASP A 20 -0.322 4.359 -4.351 1.00 10.00 C ATOM 296 O ASP A 20 -0.341 5.526 -3.997 1.00 10.00 O ATOM 297 CB ASP A 20 -1.416 4.769 -6.539 1.00 10.00 C ATOM 298 CG ASP A 20 -2.144 6.086 -6.302 1.00 10.00 C ATOM 299 OD1 ASP A 20 -3.390 6.108 -6.413 1.00 10.00 O ATOM 300 OD2 ASP A 20 -1.469 7.110 -6.053 1.00 10.00 O ATOM 0 H ASP A 20 -3.282 4.463 -4.803 1.00 10.00 H new ATOM 0 HA ASP A 20 -1.056 2.835 -5.654 1.00 10.00 H new ATOM 0 HB2 ASP A 20 -0.398 4.987 -6.862 1.00 10.00 H new ATOM 0 HB3 ASP A 20 -1.905 4.244 -7.359 1.00 10.00 H new ATOM 305 N VAL A 21 0.608 3.511 -3.946 1.00 10.00 N ATOM 306 CA VAL A 21 1.708 3.967 -3.121 1.00 10.00 C ATOM 307 C VAL A 21 2.906 4.215 -4.010 1.00 10.00 C ATOM 308 O VAL A 21 3.485 3.300 -4.596 1.00 10.00 O ATOM 309 CB VAL A 21 2.033 3.028 -1.913 1.00 10.00 C ATOM 310 CG1 VAL A 21 1.118 1.817 -1.879 1.00 10.00 C ATOM 311 CG2 VAL A 21 3.497 2.606 -1.869 1.00 10.00 C ATOM 0 H VAL A 21 0.623 2.517 -4.172 1.00 10.00 H new ATOM 0 HA VAL A 21 1.409 4.900 -2.643 1.00 10.00 H new ATOM 0 HB VAL A 21 1.846 3.618 -1.016 1.00 10.00 H new ATOM 0 HG11 VAL A 21 1.376 1.190 -1.026 1.00 10.00 H new ATOM 0 HG12 VAL A 21 0.083 2.146 -1.788 1.00 10.00 H new ATOM 0 HG13 VAL A 21 1.237 1.245 -2.799 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.663 1.956 -1.010 1.00 10.00 H new ATOM 0 HG22 VAL A 21 3.749 2.070 -2.784 1.00 10.00 H new ATOM 0 HG23 VAL A 21 4.128 3.490 -1.782 1.00 10.00 H new ATOM 321 N HIS A 22 3.186 5.489 -4.189 1.00 10.00 N ATOM 322 CA HIS A 22 4.327 5.928 -4.955 1.00 10.00 C ATOM 323 C HIS A 22 5.488 6.240 -4.033 1.00 10.00 C ATOM 324 O HIS A 22 5.413 7.144 -3.202 1.00 10.00 O ATOM 325 CB HIS A 22 3.982 7.149 -5.836 1.00 10.00 C ATOM 326 CG HIS A 22 2.970 8.099 -5.252 1.00 10.00 C ATOM 327 ND1 HIS A 22 1.613 8.082 -5.295 1.00 10.00 N flip ATOM 328 CD2 HIS A 22 3.311 9.231 -4.549 1.00 10.00 C flip ATOM 329 CE1 HIS A 22 1.170 9.190 -4.622 1.00 10.00 C flip ATOM 330 NE2 HIS A 22 2.214 9.866 -4.181 1.00 10.00 N flip ATOM 0 H HIS A 22 2.625 6.249 -3.805 1.00 10.00 H new ATOM 0 HA HIS A 22 4.618 5.117 -5.622 1.00 10.00 H new ATOM 0 HB2 HIS A 22 4.900 7.701 -6.038 1.00 10.00 H new ATOM 0 HB3 HIS A 22 3.608 6.790 -6.795 1.00 10.00 H new ATOM 0 HD2 HIS A 22 4.320 9.551 -4.332 1.00 10.00 H new ATOM 0 HE1 HIS A 22 0.136 9.465 -4.476 1.00 10.00 H new ATOM 0 HE2 HIS A 22 2.179 10.734 -3.646 1.00 10.00 H new ATOM 339 N ASN A 23 6.541 5.459 -4.152 1.00 10.00 N ATOM 340 CA ASN A 23 7.747 5.699 -3.387 1.00 10.00 C ATOM 341 C ASN A 23 8.597 6.752 -4.091 1.00 10.00 C ATOM 342 O ASN A 23 8.522 6.890 -5.305 1.00 10.00 O ATOM 343 CB ASN A 23 8.535 4.396 -3.215 1.00 10.00 C ATOM 344 CG ASN A 23 9.934 4.605 -2.673 1.00 10.00 C ATOM 345 OD1 ASN A 23 10.878 4.793 -3.428 1.00 10.00 O ATOM 346 ND2 ASN A 23 10.076 4.556 -1.356 1.00 10.00 N ATOM 0 H ASN A 23 6.586 4.651 -4.773 1.00 10.00 H new ATOM 0 HA ASN A 23 7.478 6.067 -2.397 1.00 10.00 H new ATOM 0 HB2 ASN A 23 7.988 3.736 -2.542 1.00 10.00 H new ATOM 0 HB3 ASN A 23 8.599 3.889 -4.178 1.00 10.00 H new ATOM 0 HD21 ASN A 23 10.998 4.677 -0.938 1.00 10.00 H new ATOM 0 HD22 ASN A 23 9.263 4.397 -0.761 1.00 10.00 H new ATOM 353 N GLY A 24 9.362 7.517 -3.328 1.00 10.00 N ATOM 354 CA GLY A 24 10.288 8.467 -3.916 1.00 10.00 C ATOM 355 C GLY A 24 11.664 8.402 -3.277 1.00 10.00 C ATOM 356 O GLY A 24 12.415 9.377 -3.296 1.00 10.00 O ATOM 0 H GLY A 24 9.359 7.498 -2.308 1.00 10.00 H new ATOM 0 HA2 GLY A 24 10.377 8.271 -4.985 1.00 10.00 H new ATOM 0 HA3 GLY A 24 9.887 9.475 -3.809 1.00 10.00 H new ATOM 360 N CYS A 25 11.980 7.255 -2.692 1.00 10.00 N ATOM 361 CA CYS A 25 13.292 7.019 -2.118 1.00 10.00 C ATOM 362 C CYS A 25 14.214 6.498 -3.208 1.00 10.00 C ATOM 363 O CYS A 25 13.748 6.008 -4.234 1.00 10.00 O ATOM 364 CB CYS A 25 13.214 6.012 -0.963 1.00 10.00 C ATOM 365 SG CYS A 25 13.558 6.677 0.715 1.00 10.00 S ATOM 0 H CYS A 25 11.337 6.468 -2.603 1.00 10.00 H new ATOM 0 HA CYS A 25 13.681 7.954 -1.716 1.00 10.00 H new ATOM 0 HB2 CYS A 25 12.217 5.571 -0.959 1.00 10.00 H new ATOM 0 HB3 CYS A 25 13.919 5.205 -1.163 1.00 10.00 H new ATOM 370 N ALA A 26 15.508 6.614 -2.994 1.00 10.00 N ATOM 371 CA ALA A 26 16.480 6.191 -3.996 1.00 10.00 C ATOM 372 C ALA A 26 16.672 4.681 -4.004 1.00 10.00 C ATOM 373 O ALA A 26 17.297 4.135 -4.913 1.00 10.00 O ATOM 374 CB ALA A 26 17.813 6.894 -3.780 1.00 10.00 C ATOM 0 H ALA A 26 15.916 6.995 -2.140 1.00 10.00 H new ATOM 0 HA ALA A 26 16.083 6.475 -4.971 1.00 10.00 H new ATOM 0 HB1 ALA A 26 18.525 6.565 -4.537 1.00 10.00 H new ATOM 0 HB2 ALA A 26 17.673 7.972 -3.858 1.00 10.00 H new ATOM 0 HB3 ALA A 26 18.197 6.649 -2.790 1.00 10.00 H new ATOM 380 N ASP A 27 16.148 4.009 -2.993 1.00 10.00 N ATOM 381 CA ASP A 27 16.324 2.580 -2.866 1.00 10.00 C ATOM 382 C ASP A 27 14.996 1.874 -2.630 1.00 10.00 C ATOM 383 O ASP A 27 14.001 2.494 -2.240 1.00 10.00 O ATOM 384 CB ASP A 27 17.304 2.285 -1.730 1.00 10.00 C ATOM 385 CG ASP A 27 16.807 2.746 -0.373 1.00 10.00 C ATOM 386 OD1 ASP A 27 17.068 3.911 -0.006 1.00 10.00 O ATOM 387 OD2 ASP A 27 16.125 1.953 0.316 1.00 10.00 O ATOM 0 H ASP A 27 15.596 4.435 -2.248 1.00 10.00 H new ATOM 0 HA ASP A 27 16.732 2.197 -3.801 1.00 10.00 H new ATOM 0 HB2 ASP A 27 17.495 1.213 -1.694 1.00 10.00 H new ATOM 0 HB3 ASP A 27 18.256 2.771 -1.945 1.00 10.00 H new ATOM 392 N ALA A 28 14.996 0.577 -2.915 1.00 10.00 N ATOM 393 CA ALA A 28 13.817 -0.265 -2.760 1.00 10.00 C ATOM 394 C ALA A 28 13.471 -0.464 -1.292 1.00 10.00 C ATOM 395 O ALA A 28 14.327 -0.822 -0.480 1.00 10.00 O ATOM 396 CB ALA A 28 14.049 -1.613 -3.432 1.00 10.00 C ATOM 0 H ALA A 28 15.816 0.079 -3.261 1.00 10.00 H new ATOM 0 HA ALA A 28 12.976 0.236 -3.239 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.163 -2.237 -3.312 1.00 10.00 H new ATOM 0 HB2 ALA A 28 14.245 -1.461 -4.494 1.00 10.00 H new ATOM 0 HB3 ALA A 28 14.905 -2.106 -2.972 1.00 10.00 H new ATOM 402 N VAL A 29 12.211 -0.244 -0.959 1.00 10.00 N ATOM 403 CA VAL A 29 11.737 -0.442 0.404 1.00 10.00 C ATOM 404 C VAL A 29 10.497 -1.311 0.428 1.00 10.00 C ATOM 405 O VAL A 29 9.628 -1.190 -0.424 1.00 10.00 O ATOM 406 CB VAL A 29 11.422 0.884 1.123 1.00 10.00 C ATOM 407 CG1 VAL A 29 12.672 1.736 1.269 1.00 10.00 C ATOM 408 CG2 VAL A 29 10.343 1.658 0.388 1.00 10.00 C ATOM 0 H VAL A 29 11.495 0.072 -1.613 1.00 10.00 H new ATOM 0 HA VAL A 29 12.552 -0.936 0.933 1.00 10.00 H new ATOM 0 HB VAL A 29 11.054 0.639 2.119 1.00 10.00 H new ATOM 0 HG11 VAL A 29 12.421 2.666 1.780 1.00 10.00 H new ATOM 0 HG12 VAL A 29 13.417 1.192 1.850 1.00 10.00 H new ATOM 0 HG13 VAL A 29 13.076 1.962 0.282 1.00 10.00 H new ATOM 0 HG21 VAL A 29 10.140 2.590 0.916 1.00 10.00 H new ATOM 0 HG22 VAL A 29 10.681 1.881 -0.624 1.00 10.00 H new ATOM 0 HG23 VAL A 29 9.433 1.060 0.343 1.00 10.00 H new ATOM 418 N SER A 30 10.411 -2.176 1.414 1.00 10.00 N ATOM 419 CA SER A 30 9.287 -3.075 1.533 1.00 10.00 C ATOM 420 C SER A 30 8.203 -2.434 2.369 1.00 10.00 C ATOM 421 O SER A 30 8.437 -2.012 3.500 1.00 10.00 O ATOM 422 CB SER A 30 9.752 -4.382 2.147 1.00 10.00 C ATOM 423 OG SER A 30 10.931 -4.842 1.506 1.00 10.00 O ATOM 0 H SER A 30 11.111 -2.275 2.149 1.00 10.00 H new ATOM 0 HA SER A 30 8.873 -3.283 0.547 1.00 10.00 H new ATOM 0 HB2 SER A 30 9.941 -4.243 3.212 1.00 10.00 H new ATOM 0 HB3 SER A 30 8.966 -5.132 2.057 1.00 10.00 H new ATOM 0 HG SER A 30 11.218 -5.685 1.915 1.00 10.00 H new ATOM 429 N VAL A 31 7.024 -2.323 1.791 1.00 10.00 N ATOM 430 CA VAL A 31 5.917 -1.701 2.466 1.00 10.00 C ATOM 431 C VAL A 31 4.747 -2.673 2.569 1.00 10.00 C ATOM 432 O VAL A 31 4.596 -3.576 1.758 1.00 10.00 O ATOM 433 CB VAL A 31 5.476 -0.393 1.746 1.00 10.00 C ATOM 434 CG1 VAL A 31 6.667 0.292 1.075 1.00 10.00 C ATOM 435 CG2 VAL A 31 4.353 -0.649 0.737 1.00 10.00 C ATOM 0 H VAL A 31 6.813 -2.659 0.851 1.00 10.00 H new ATOM 0 HA VAL A 31 6.244 -1.434 3.471 1.00 10.00 H new ATOM 0 HB VAL A 31 5.081 0.278 2.509 1.00 10.00 H new ATOM 0 HG11 VAL A 31 6.331 1.203 0.580 1.00 10.00 H new ATOM 0 HG12 VAL A 31 7.414 0.543 1.828 1.00 10.00 H new ATOM 0 HG13 VAL A 31 7.106 -0.381 0.338 1.00 10.00 H new ATOM 0 HG21 VAL A 31 4.075 0.289 0.257 1.00 10.00 H new ATOM 0 HG22 VAL A 31 4.697 -1.355 -0.019 1.00 10.00 H new ATOM 0 HG23 VAL A 31 3.487 -1.063 1.254 1.00 10.00 H new ATOM 445 N THR A 32 3.964 -2.502 3.597 1.00 10.00 N ATOM 446 CA THR A 32 2.762 -3.276 3.804 1.00 10.00 C ATOM 447 C THR A 32 1.619 -2.332 4.137 1.00 10.00 C ATOM 448 O THR A 32 1.851 -1.182 4.493 1.00 10.00 O ATOM 449 CB THR A 32 2.942 -4.339 4.924 1.00 10.00 C ATOM 450 OG1 THR A 32 1.701 -4.580 5.594 1.00 10.00 O ATOM 451 CG2 THR A 32 3.999 -3.947 5.944 1.00 10.00 C ATOM 0 H THR A 32 4.141 -1.813 4.328 1.00 10.00 H new ATOM 0 HA THR A 32 2.537 -3.821 2.887 1.00 10.00 H new ATOM 0 HB THR A 32 3.281 -5.250 4.431 1.00 10.00 H new ATOM 0 HG1 THR A 32 1.833 -5.253 6.294 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.081 -4.727 6.701 1.00 10.00 H new ATOM 0 HG22 THR A 32 4.960 -3.825 5.444 1.00 10.00 H new ATOM 0 HG23 THR A 32 3.715 -3.008 6.419 1.00 10.00 H new ATOM 459 N VAL A 33 0.395 -2.805 4.014 1.00 10.00 N ATOM 460 CA VAL A 33 -0.761 -1.967 4.243 1.00 10.00 C ATOM 461 C VAL A 33 -1.767 -2.683 5.102 1.00 10.00 C ATOM 462 O VAL A 33 -1.926 -3.898 5.012 1.00 10.00 O ATOM 463 CB VAL A 33 -1.448 -1.533 2.938 1.00 10.00 C ATOM 464 CG1 VAL A 33 -1.220 -0.056 2.677 1.00 10.00 C ATOM 465 CG2 VAL A 33 -0.951 -2.360 1.773 1.00 10.00 C ATOM 0 H VAL A 33 0.177 -3.767 3.756 1.00 10.00 H new ATOM 0 HA VAL A 33 -0.395 -1.073 4.747 1.00 10.00 H new ATOM 0 HB VAL A 33 -2.520 -1.700 3.046 1.00 10.00 H new ATOM 0 HG11 VAL A 33 -1.715 0.230 1.749 1.00 10.00 H new ATOM 0 HG12 VAL A 33 -1.631 0.527 3.502 1.00 10.00 H new ATOM 0 HG13 VAL A 33 -0.151 0.138 2.593 1.00 10.00 H new ATOM 0 HG21 VAL A 33 -1.449 -2.037 0.859 1.00 10.00 H new ATOM 0 HG22 VAL A 33 0.126 -2.227 1.666 1.00 10.00 H new ATOM 0 HG23 VAL A 33 -1.171 -3.412 1.954 1.00 10.00 H new ATOM 475 N GLU A 34 -2.430 -1.925 5.937 1.00 10.00 N ATOM 476 CA GLU A 34 -3.390 -2.485 6.863 1.00 10.00 C ATOM 477 C GLU A 34 -4.780 -1.969 6.508 1.00 10.00 C ATOM 478 O GLU A 34 -5.008 -0.755 6.505 1.00 10.00 O ATOM 479 CB GLU A 34 -3.015 -2.084 8.288 1.00 10.00 C ATOM 480 CG GLU A 34 -3.525 -3.037 9.353 1.00 10.00 C ATOM 481 CD GLU A 34 -2.708 -4.309 9.425 1.00 10.00 C ATOM 482 OE1 GLU A 34 -1.528 -4.244 9.811 1.00 10.00 O ATOM 483 OE2 GLU A 34 -3.250 -5.385 9.086 1.00 10.00 O ATOM 0 H GLU A 34 -2.324 -0.912 5.997 1.00 10.00 H new ATOM 0 HA GLU A 34 -3.387 -3.573 6.797 1.00 10.00 H new ATOM 0 HB2 GLU A 34 -1.929 -2.020 8.362 1.00 10.00 H new ATOM 0 HB3 GLU A 34 -3.408 -1.087 8.489 1.00 10.00 H new ATOM 0 HG2 GLU A 34 -3.504 -2.539 10.323 1.00 10.00 H new ATOM 0 HG3 GLU A 34 -4.565 -3.287 9.145 1.00 10.00 H new ATOM 490 N TYR A 35 -5.694 -2.875 6.166 1.00 10.00 N ATOM 491 CA TYR A 35 -7.023 -2.464 5.717 1.00 10.00 C ATOM 492 C TYR A 35 -8.026 -2.447 6.855 1.00 10.00 C ATOM 493 O TYR A 35 -7.835 -3.081 7.891 1.00 10.00 O ATOM 494 CB TYR A 35 -7.553 -3.355 4.584 1.00 10.00 C ATOM 495 CG TYR A 35 -6.552 -3.569 3.481 1.00 10.00 C ATOM 496 CD1 TYR A 35 -5.616 -4.589 3.552 1.00 10.00 C ATOM 497 CD2 TYR A 35 -6.544 -2.745 2.370 1.00 10.00 C ATOM 498 CE1 TYR A 35 -4.692 -4.779 2.544 1.00 10.00 C ATOM 499 CE2 TYR A 35 -5.625 -2.928 1.357 1.00 10.00 C ATOM 500 CZ TYR A 35 -4.706 -3.944 1.448 1.00 10.00 C ATOM 501 OH TYR A 35 -3.791 -4.112 0.442 1.00 10.00 O ATOM 0 H TYR A 35 -5.543 -3.883 6.190 1.00 10.00 H new ATOM 0 HA TYR A 35 -6.907 -1.449 5.336 1.00 10.00 H new ATOM 0 HB2 TYR A 35 -7.842 -4.322 4.996 1.00 10.00 H new ATOM 0 HB3 TYR A 35 -8.453 -2.904 4.167 1.00 10.00 H new ATOM 0 HD1 TYR A 35 -5.609 -5.246 4.410 1.00 10.00 H new ATOM 0 HD2 TYR A 35 -7.268 -1.947 2.294 1.00 10.00 H new ATOM 0 HE1 TYR A 35 -3.965 -5.575 2.614 1.00 10.00 H new ATOM 0 HE2 TYR A 35 -5.629 -2.275 0.497 1.00 10.00 H new ATOM 0 HH TYR A 35 -4.254 -4.135 -0.421 1.00 10.00 H new ATOM 511 N THR A 36 -9.092 -1.699 6.625 1.00 10.00 N ATOM 512 CA THR A 36 -10.199 -1.549 7.555 1.00 10.00 C ATOM 513 C THR A 36 -10.749 -2.893 8.077 1.00 10.00 C ATOM 514 O THR A 36 -11.229 -2.978 9.208 1.00 10.00 O ATOM 515 CB THR A 36 -11.315 -0.721 6.875 1.00 10.00 C ATOM 516 OG1 THR A 36 -10.828 0.602 6.616 1.00 10.00 O ATOM 517 CG2 THR A 36 -12.577 -0.639 7.726 1.00 10.00 C ATOM 0 H THR A 36 -9.215 -1.166 5.764 1.00 10.00 H new ATOM 0 HA THR A 36 -9.823 -1.028 8.435 1.00 10.00 H new ATOM 0 HB THR A 36 -11.580 -1.224 5.945 1.00 10.00 H new ATOM 0 HG1 THR A 36 -11.583 1.225 6.569 1.00 10.00 H new ATOM 0 HG21 THR A 36 -13.330 -0.047 7.205 1.00 10.00 H new ATOM 0 HG22 THR A 36 -12.963 -1.643 7.902 1.00 10.00 H new ATOM 0 HG23 THR A 36 -12.342 -0.168 8.680 1.00 10.00 H new ATOM 525 N HIS A 37 -10.679 -3.942 7.268 1.00 10.00 N ATOM 526 CA HIS A 37 -11.068 -5.272 7.731 1.00 10.00 C ATOM 527 C HIS A 37 -9.862 -6.198 7.759 1.00 10.00 C ATOM 528 O HIS A 37 -9.421 -6.621 8.829 1.00 10.00 O ATOM 529 CB HIS A 37 -12.184 -5.874 6.872 1.00 10.00 C ATOM 530 CG HIS A 37 -13.554 -5.402 7.246 1.00 10.00 C ATOM 531 ND1 HIS A 37 -14.397 -6.129 8.050 1.00 10.00 N ATOM 532 CD2 HIS A 37 -14.223 -4.267 6.932 1.00 10.00 C ATOM 533 CE1 HIS A 37 -15.525 -5.465 8.219 1.00 10.00 C ATOM 534 NE2 HIS A 37 -15.446 -4.329 7.554 1.00 10.00 N ATOM 0 H HIS A 37 -10.361 -3.902 6.300 1.00 10.00 H new ATOM 0 HA HIS A 37 -11.457 -5.164 8.743 1.00 10.00 H new ATOM 0 HB2 HIS A 37 -11.998 -5.628 5.826 1.00 10.00 H new ATOM 0 HB3 HIS A 37 -12.148 -6.960 6.955 1.00 10.00 H new ATOM 0 HD2 HIS A 37 -13.862 -3.463 6.308 1.00 10.00 H new ATOM 0 HE1 HIS A 37 -16.371 -5.796 8.804 1.00 10.00 H new ATOM 0 HE2 HIS A 37 -16.173 -3.615 7.509 1.00 10.00 H new ATOM 543 N GLY A 38 -9.330 -6.519 6.588 1.00 10.00 N ATOM 544 CA GLY A 38 -8.116 -7.308 6.537 1.00 10.00 C ATOM 545 C GLY A 38 -7.976 -8.100 5.257 1.00 10.00 C ATOM 546 O GLY A 38 -7.981 -9.332 5.279 1.00 10.00 O ATOM 0 H GLY A 38 -9.712 -6.251 5.681 1.00 10.00 H new ATOM 0 HA2 GLY A 38 -7.256 -6.647 6.644 1.00 10.00 H new ATOM 0 HA3 GLY A 38 -8.099 -7.993 7.385 1.00 10.00 H new ATOM 550 N GLN A 39 -7.894 -7.405 4.136 1.00 10.00 N ATOM 551 CA GLN A 39 -7.605 -8.060 2.870 1.00 10.00 C ATOM 552 C GLN A 39 -6.147 -8.496 2.821 1.00 10.00 C ATOM 553 O GLN A 39 -5.285 -7.881 3.454 1.00 10.00 O ATOM 554 CB GLN A 39 -7.922 -7.149 1.682 1.00 10.00 C ATOM 555 CG GLN A 39 -9.406 -7.043 1.360 1.00 10.00 C ATOM 556 CD GLN A 39 -10.043 -8.377 0.990 1.00 10.00 C ATOM 557 OE1 GLN A 39 -9.672 -9.434 1.500 1.00 10.00 O ATOM 558 NE2 GLN A 39 -10.995 -8.335 0.075 1.00 10.00 N ATOM 0 H GLN A 39 -8.022 -6.395 4.075 1.00 10.00 H new ATOM 0 HA GLN A 39 -8.244 -8.940 2.798 1.00 10.00 H new ATOM 0 HB2 GLN A 39 -7.534 -6.152 1.889 1.00 10.00 H new ATOM 0 HB3 GLN A 39 -7.396 -7.520 0.803 1.00 10.00 H new ATOM 0 HG2 GLN A 39 -9.928 -6.626 2.221 1.00 10.00 H new ATOM 0 HG3 GLN A 39 -9.542 -6.343 0.536 1.00 10.00 H new ATOM 0 HE21 GLN A 39 -11.277 -7.441 -0.326 1.00 10.00 H new ATOM 0 HE22 GLN A 39 -11.448 -9.197 -0.230 1.00 10.00 H new ATOM 567 N TRP A 40 -5.875 -9.554 2.072 1.00 10.00 N ATOM 568 CA TRP A 40 -4.532 -10.105 1.986 1.00 10.00 C ATOM 569 C TRP A 40 -3.662 -9.313 1.007 1.00 10.00 C ATOM 570 O TRP A 40 -3.769 -9.484 -0.207 1.00 10.00 O ATOM 571 CB TRP A 40 -4.599 -11.578 1.568 1.00 10.00 C ATOM 572 CG TRP A 40 -3.260 -12.255 1.529 1.00 10.00 C ATOM 573 CD1 TRP A 40 -2.451 -12.396 0.441 1.00 10.00 C ATOM 574 CD2 TRP A 40 -2.582 -12.890 2.620 1.00 10.00 C ATOM 575 NE1 TRP A 40 -1.307 -13.073 0.788 1.00 10.00 N ATOM 576 CE2 TRP A 40 -1.366 -13.390 2.120 1.00 10.00 C ATOM 577 CE3 TRP A 40 -2.884 -13.084 3.971 1.00 10.00 C ATOM 578 CZ2 TRP A 40 -0.455 -14.071 2.924 1.00 10.00 C ATOM 579 CZ3 TRP A 40 -1.982 -13.759 4.767 1.00 10.00 C ATOM 580 CH2 TRP A 40 -0.779 -14.248 4.241 1.00 10.00 C ATOM 0 H TRP A 40 -6.570 -10.049 1.513 1.00 10.00 H new ATOM 0 HA TRP A 40 -4.072 -10.030 2.971 1.00 10.00 H new ATOM 0 HB2 TRP A 40 -5.247 -12.114 2.261 1.00 10.00 H new ATOM 0 HB3 TRP A 40 -5.060 -11.646 0.583 1.00 10.00 H new ATOM 0 HD1 TRP A 40 -2.676 -12.029 -0.549 1.00 10.00 H new ATOM 0 HE1 TRP A 40 -0.539 -13.302 0.157 1.00 10.00 H new ATOM 0 HE3 TRP A 40 -3.809 -12.711 4.385 1.00 10.00 H new ATOM 0 HZ2 TRP A 40 0.474 -14.446 2.522 1.00 10.00 H new ATOM 0 HZ3 TRP A 40 -2.207 -13.913 5.812 1.00 10.00 H new ATOM 0 HH2 TRP A 40 -0.094 -14.775 4.888 1.00 10.00 H new ATOM 591 N ALA A 41 -2.823 -8.436 1.551 1.00 10.00 N ATOM 592 CA ALA A 41 -1.809 -7.721 0.765 1.00 10.00 C ATOM 593 C ALA A 41 -0.772 -6.977 1.623 1.00 10.00 C ATOM 594 O ALA A 41 -0.123 -6.061 1.120 1.00 10.00 O ATOM 595 CB ALA A 41 -2.454 -6.704 -0.166 1.00 10.00 C ATOM 0 H ALA A 41 -2.822 -8.198 2.543 1.00 10.00 H new ATOM 0 HA ALA A 41 -1.294 -8.499 0.202 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -1.680 -6.190 -0.735 1.00 10.00 H new ATOM 0 HB2 ALA A 41 -3.129 -7.216 -0.852 1.00 10.00 H new ATOM 0 HB3 ALA A 41 -3.015 -5.978 0.422 1.00 10.00 H new ATOM 601 N PRO A 42 -0.543 -7.331 2.905 1.00 10.00 N ATOM 602 CA PRO A 42 0.292 -6.521 3.768 1.00 10.00 C ATOM 603 C PRO A 42 1.779 -6.899 3.686 1.00 10.00 C ATOM 604 O PRO A 42 2.347 -7.358 4.676 1.00 10.00 O ATOM 605 CB PRO A 42 -0.286 -6.801 5.176 1.00 10.00 C ATOM 606 CG PRO A 42 -1.235 -7.955 5.014 1.00 10.00 C ATOM 607 CD PRO A 42 -1.010 -8.510 3.634 1.00 10.00 C ATOM 0 HA PRO A 42 0.273 -5.467 3.490 1.00 10.00 H new ATOM 0 HB2 PRO A 42 0.508 -7.045 5.882 1.00 10.00 H new ATOM 0 HB3 PRO A 42 -0.802 -5.924 5.567 1.00 10.00 H new ATOM 0 HG2 PRO A 42 -1.051 -8.716 5.772 1.00 10.00 H new ATOM 0 HG3 PRO A 42 -2.267 -7.627 5.136 1.00 10.00 H new ATOM 0 HD2 PRO A 42 -0.270 -9.311 3.632 1.00 10.00 H new ATOM 0 HD3 PRO A 42 -1.924 -8.920 3.205 1.00 10.00 H new ATOM 615 N CYS A 43 2.377 -6.726 2.487 1.00 10.00 N ATOM 616 CA CYS A 43 3.842 -6.811 2.279 1.00 10.00 C ATOM 617 C CYS A 43 4.203 -6.819 0.785 1.00 10.00 C ATOM 618 O CYS A 43 3.843 -7.741 0.054 1.00 10.00 O ATOM 619 CB CYS A 43 4.458 -8.040 2.960 1.00 10.00 C ATOM 620 SG CYS A 43 5.223 -7.686 4.580 1.00 10.00 S ATOM 0 H CYS A 43 1.857 -6.523 1.633 1.00 10.00 H new ATOM 0 HA CYS A 43 4.262 -5.918 2.742 1.00 10.00 H new ATOM 0 HB2 CYS A 43 3.684 -8.795 3.093 1.00 10.00 H new ATOM 0 HB3 CYS A 43 5.212 -8.469 2.300 1.00 10.00 H new ATOM 625 N ARG A 44 4.893 -5.776 0.333 1.00 10.00 N ATOM 626 CA ARG A 44 5.386 -5.693 -1.037 1.00 10.00 C ATOM 627 C ARG A 44 6.544 -4.693 -1.091 1.00 10.00 C ATOM 628 O ARG A 44 6.444 -3.600 -0.540 1.00 10.00 O ATOM 629 CB ARG A 44 4.255 -5.243 -1.977 1.00 10.00 C ATOM 630 CG ARG A 44 4.217 -5.944 -3.339 1.00 10.00 C ATOM 631 CD ARG A 44 5.430 -5.621 -4.212 1.00 10.00 C ATOM 632 NE ARG A 44 6.442 -6.681 -4.174 1.00 10.00 N ATOM 633 CZ ARG A 44 7.436 -6.800 -5.063 1.00 10.00 C ATOM 634 NH1 ARG A 44 7.592 -5.904 -6.027 1.00 10.00 N ATOM 635 NH2 ARG A 44 8.289 -7.816 -4.974 1.00 10.00 N ATOM 0 H ARG A 44 5.126 -4.965 0.906 1.00 10.00 H new ATOM 0 HA ARG A 44 5.736 -6.673 -1.360 1.00 10.00 H new ATOM 0 HB2 ARG A 44 3.301 -5.407 -1.476 1.00 10.00 H new ATOM 0 HB3 ARG A 44 4.348 -4.170 -2.142 1.00 10.00 H new ATOM 0 HG2 ARG A 44 4.164 -7.022 -3.185 1.00 10.00 H new ATOM 0 HG3 ARG A 44 3.309 -5.652 -3.866 1.00 10.00 H new ATOM 0 HD2 ARG A 44 5.104 -5.470 -5.241 1.00 10.00 H new ATOM 0 HD3 ARG A 44 5.876 -4.684 -3.878 1.00 10.00 H new ATOM 0 HE ARG A 44 6.385 -7.370 -3.424 1.00 10.00 H new ATOM 0 HH11 ARG A 44 6.951 -5.114 -6.097 1.00 10.00 H new ATOM 0 HH12 ARG A 44 8.353 -6.005 -6.699 1.00 10.00 H new ATOM 0 HH21 ARG A 44 8.186 -8.505 -4.229 1.00 10.00 H new ATOM 0 HH22 ARG A 44 9.046 -7.907 -5.651 1.00 10.00 H new ATOM 649 N VAL A 45 7.646 -5.062 -1.727 1.00 10.00 N ATOM 650 CA VAL A 45 8.774 -4.143 -1.854 1.00 10.00 C ATOM 651 C VAL A 45 8.574 -3.207 -3.038 1.00 10.00 C ATOM 652 O VAL A 45 8.078 -3.606 -4.095 1.00 10.00 O ATOM 653 CB VAL A 45 10.132 -4.889 -1.959 1.00 10.00 C ATOM 654 CG1 VAL A 45 10.009 -6.116 -2.834 1.00 10.00 C ATOM 655 CG2 VAL A 45 11.241 -3.978 -2.486 1.00 10.00 C ATOM 0 H VAL A 45 7.786 -5.976 -2.158 1.00 10.00 H new ATOM 0 HA VAL A 45 8.809 -3.548 -0.942 1.00 10.00 H new ATOM 0 HB VAL A 45 10.404 -5.201 -0.951 1.00 10.00 H new ATOM 0 HG11 VAL A 45 10.974 -6.620 -2.891 1.00 10.00 H new ATOM 0 HG12 VAL A 45 9.270 -6.794 -2.408 1.00 10.00 H new ATOM 0 HG13 VAL A 45 9.695 -5.819 -3.835 1.00 10.00 H new ATOM 0 HG21 VAL A 45 12.175 -4.538 -2.545 1.00 10.00 H new ATOM 0 HG22 VAL A 45 10.973 -3.615 -3.478 1.00 10.00 H new ATOM 0 HG23 VAL A 45 11.367 -3.131 -1.812 1.00 10.00 H new ATOM 665 N ILE A 46 8.943 -1.960 -2.835 1.00 10.00 N ATOM 666 CA ILE A 46 8.775 -0.928 -3.815 1.00 10.00 C ATOM 667 C ILE A 46 10.078 -0.700 -4.542 1.00 10.00 C ATOM 668 O ILE A 46 11.157 -0.862 -3.977 1.00 10.00 O ATOM 669 CB ILE A 46 8.350 0.398 -3.140 1.00 10.00 C ATOM 670 CG1 ILE A 46 7.208 1.063 -3.896 1.00 10.00 C ATOM 671 CG2 ILE A 46 9.529 1.344 -2.989 1.00 10.00 C ATOM 672 CD1 ILE A 46 5.859 0.488 -3.541 1.00 10.00 C ATOM 0 H ILE A 46 9.374 -1.638 -1.968 1.00 10.00 H new ATOM 0 HA ILE A 46 8.001 -1.244 -4.515 1.00 10.00 H new ATOM 0 HB ILE A 46 7.989 0.155 -2.140 1.00 10.00 H new ATOM 0 HG12 ILE A 46 7.210 2.132 -3.682 1.00 10.00 H new ATOM 0 HG13 ILE A 46 7.375 0.952 -4.968 1.00 10.00 H new ATOM 0 HG21 ILE A 46 9.197 2.266 -2.512 1.00 10.00 H new ATOM 0 HG22 ILE A 46 10.297 0.873 -2.375 1.00 10.00 H new ATOM 0 HG23 ILE A 46 9.940 1.572 -3.972 1.00 10.00 H new ATOM 0 HD11 ILE A 46 5.084 1.001 -4.110 1.00 10.00 H new ATOM 0 HD12 ILE A 46 5.842 -0.575 -3.781 1.00 10.00 H new ATOM 0 HD13 ILE A 46 5.675 0.623 -2.475 1.00 10.00 H new ATOM 684 N GLU A 47 9.967 -0.359 -5.794 1.00 10.00 N ATOM 685 CA GLU A 47 11.101 0.101 -6.548 1.00 10.00 C ATOM 686 C GLU A 47 11.198 1.608 -6.362 1.00 10.00 C ATOM 687 O GLU A 47 10.168 2.267 -6.282 1.00 10.00 O ATOM 688 CB GLU A 47 10.924 -0.308 -8.005 1.00 10.00 C ATOM 689 CG GLU A 47 10.485 -1.758 -8.128 1.00 10.00 C ATOM 690 CD GLU A 47 10.495 -2.275 -9.549 1.00 10.00 C ATOM 691 OE1 GLU A 47 11.542 -2.777 -10.003 1.00 10.00 O ATOM 692 OE2 GLU A 47 9.455 -2.174 -10.229 1.00 10.00 O ATOM 0 H GLU A 47 9.094 -0.391 -6.320 1.00 10.00 H new ATOM 0 HA GLU A 47 12.034 -0.345 -6.205 1.00 10.00 H new ATOM 0 HB2 GLU A 47 10.185 0.338 -8.478 1.00 10.00 H new ATOM 0 HB3 GLU A 47 11.862 -0.164 -8.541 1.00 10.00 H new ATOM 0 HG2 GLU A 47 11.141 -2.380 -7.519 1.00 10.00 H new ATOM 0 HG3 GLU A 47 9.479 -1.860 -7.720 1.00 10.00 H new ATOM 699 N PRO A 48 12.412 2.153 -6.193 1.00 10.00 N ATOM 700 CA PRO A 48 12.636 3.595 -6.059 1.00 10.00 C ATOM 701 C PRO A 48 11.813 4.406 -7.056 1.00 10.00 C ATOM 702 O PRO A 48 12.207 4.564 -8.213 1.00 10.00 O ATOM 703 CB PRO A 48 14.127 3.771 -6.362 1.00 10.00 C ATOM 704 CG PRO A 48 14.748 2.412 -6.297 1.00 10.00 C ATOM 705 CD PRO A 48 13.654 1.396 -6.069 1.00 10.00 C ATOM 0 HA PRO A 48 12.341 3.949 -5.071 1.00 10.00 H new ATOM 0 HB2 PRO A 48 14.271 4.214 -7.347 1.00 10.00 H new ATOM 0 HB3 PRO A 48 14.591 4.442 -5.640 1.00 10.00 H new ATOM 0 HG2 PRO A 48 15.280 2.194 -7.223 1.00 10.00 H new ATOM 0 HG3 PRO A 48 15.480 2.368 -5.490 1.00 10.00 H new ATOM 0 HD2 PRO A 48 13.702 0.591 -6.803 1.00 10.00 H new ATOM 0 HD3 PRO A 48 13.740 0.936 -5.085 1.00 10.00 H new ATOM 713 N GLY A 49 10.652 4.878 -6.622 1.00 10.00 N ATOM 714 CA GLY A 49 9.823 5.689 -7.496 1.00 10.00 C ATOM 715 C GLY A 49 8.723 4.891 -8.162 1.00 10.00 C ATOM 716 O GLY A 49 8.101 5.356 -9.115 1.00 10.00 O ATOM 0 H GLY A 49 10.271 4.717 -5.690 1.00 10.00 H new ATOM 0 HA2 GLY A 49 9.379 6.501 -6.919 1.00 10.00 H new ATOM 0 HA3 GLY A 49 10.449 6.147 -8.262 1.00 10.00 H new ATOM 720 N GLY A 50 8.488 3.683 -7.668 1.00 10.00 N ATOM 721 CA GLY A 50 7.453 2.845 -8.222 1.00 10.00 C ATOM 722 C GLY A 50 6.171 2.874 -7.415 1.00 10.00 C ATOM 723 O GLY A 50 6.035 3.659 -6.472 1.00 10.00 O ATOM 0 H GLY A 50 9.001 3.270 -6.889 1.00 10.00 H new ATOM 0 HA2 GLY A 50 7.241 3.166 -9.242 1.00 10.00 H new ATOM 0 HA3 GLY A 50 7.816 1.819 -8.280 1.00 10.00 H new ATOM 727 N TRP A 51 5.246 1.993 -7.778 1.00 10.00 N ATOM 728 CA TRP A 51 3.945 1.910 -7.129 1.00 10.00 C ATOM 729 C TRP A 51 3.713 0.529 -6.552 1.00 10.00 C ATOM 730 O TRP A 51 4.412 -0.433 -6.881 1.00 10.00 O ATOM 731 CB TRP A 51 2.807 2.223 -8.114 1.00 10.00 C ATOM 732 CG TRP A 51 2.476 3.678 -8.252 1.00 10.00 C ATOM 733 CD1 TRP A 51 3.231 4.740 -7.854 1.00 10.00 C ATOM 734 CD2 TRP A 51 1.283 4.232 -8.830 1.00 10.00 C ATOM 735 NE1 TRP A 51 2.589 5.913 -8.160 1.00 10.00 N ATOM 736 CE2 TRP A 51 1.395 5.629 -8.758 1.00 10.00 C ATOM 737 CE3 TRP A 51 0.137 3.684 -9.405 1.00 10.00 C ATOM 738 CZ2 TRP A 51 0.406 6.482 -9.239 1.00 10.00 C ATOM 739 CZ3 TRP A 51 -0.845 4.527 -9.881 1.00 10.00 C ATOM 740 CH2 TRP A 51 -0.704 5.915 -9.800 1.00 10.00 C ATOM 0 H TRP A 51 5.378 1.317 -8.530 1.00 10.00 H new ATOM 0 HA TRP A 51 3.945 2.649 -6.328 1.00 10.00 H new ATOM 0 HB2 TRP A 51 3.077 1.832 -9.095 1.00 10.00 H new ATOM 0 HB3 TRP A 51 1.912 1.690 -7.794 1.00 10.00 H new ATOM 0 HD1 TRP A 51 4.193 4.669 -7.369 1.00 10.00 H new ATOM 0 HE1 TRP A 51 2.947 6.849 -7.971 1.00 10.00 H new ATOM 0 HE3 TRP A 51 0.020 2.613 -9.477 1.00 10.00 H new ATOM 0 HZ2 TRP A 51 0.512 7.555 -9.171 1.00 10.00 H new ATOM 0 HZ3 TRP A 51 -1.737 4.108 -10.323 1.00 10.00 H new ATOM 0 HH2 TRP A 51 -1.486 6.551 -10.188 1.00 10.00 H new ATOM 751 N ALA A 52 2.712 0.449 -5.700 1.00 10.00 N ATOM 752 CA ALA A 52 2.257 -0.798 -5.139 1.00 10.00 C ATOM 753 C ALA A 52 0.751 -0.722 -5.027 1.00 10.00 C ATOM 754 O ALA A 52 0.215 0.081 -4.269 1.00 10.00 O ATOM 755 CB ALA A 52 2.899 -1.062 -3.781 1.00 10.00 C ATOM 0 H ALA A 52 2.187 1.261 -5.376 1.00 10.00 H new ATOM 0 HA ALA A 52 2.547 -1.629 -5.782 1.00 10.00 H new ATOM 0 HB1 ALA A 52 2.535 -2.010 -3.385 1.00 10.00 H new ATOM 0 HB2 ALA A 52 3.982 -1.107 -3.893 1.00 10.00 H new ATOM 0 HB3 ALA A 52 2.639 -0.257 -3.093 1.00 10.00 H new ATOM 761 N THR A 53 0.076 -1.518 -5.821 1.00 10.00 N ATOM 762 CA THR A 53 -1.371 -1.493 -5.883 1.00 10.00 C ATOM 763 C THR A 53 -1.962 -2.254 -4.723 1.00 10.00 C ATOM 764 O THR A 53 -1.568 -3.388 -4.446 1.00 10.00 O ATOM 765 CB THR A 53 -1.845 -2.128 -7.197 1.00 10.00 C ATOM 766 OG1 THR A 53 -1.155 -1.530 -8.305 1.00 10.00 O ATOM 767 CG2 THR A 53 -3.350 -1.988 -7.374 1.00 10.00 C ATOM 0 H THR A 53 0.510 -2.201 -6.442 1.00 10.00 H new ATOM 0 HA THR A 53 -1.702 -0.455 -5.834 1.00 10.00 H new ATOM 0 HB THR A 53 -1.615 -3.193 -7.160 1.00 10.00 H new ATOM 0 HG1 THR A 53 -1.747 -0.890 -8.752 1.00 10.00 H new ATOM 0 HG21 THR A 53 -3.650 -2.449 -8.315 1.00 10.00 H new ATOM 0 HG22 THR A 53 -3.861 -2.483 -6.548 1.00 10.00 H new ATOM 0 HG23 THR A 53 -3.618 -0.932 -7.386 1.00 10.00 H new ATOM 775 N PHE A 54 -2.913 -1.632 -4.055 1.00 10.00 N ATOM 776 CA PHE A 54 -3.531 -2.239 -2.903 1.00 10.00 C ATOM 777 C PHE A 54 -5.004 -1.941 -2.921 1.00 10.00 C ATOM 778 O PHE A 54 -5.415 -0.875 -3.386 1.00 10.00 O ATOM 779 CB PHE A 54 -2.878 -1.751 -1.597 1.00 10.00 C ATOM 780 CG PHE A 54 -1.447 -2.190 -1.446 1.00 10.00 C ATOM 781 CD1 PHE A 54 -1.115 -3.534 -1.417 1.00 10.00 C ATOM 782 CD2 PHE A 54 -0.427 -1.254 -1.326 1.00 10.00 C ATOM 783 CE1 PHE A 54 0.200 -3.929 -1.272 1.00 10.00 C ATOM 784 CE2 PHE A 54 0.886 -1.649 -1.181 1.00 10.00 C ATOM 785 CZ PHE A 54 1.195 -3.013 -1.184 1.00 10.00 C ATOM 0 H PHE A 54 -3.271 -0.707 -4.293 1.00 10.00 H new ATOM 0 HA PHE A 54 -3.384 -3.318 -2.946 1.00 10.00 H new ATOM 0 HB2 PHE A 54 -2.922 -0.662 -1.562 1.00 10.00 H new ATOM 0 HB3 PHE A 54 -3.456 -2.121 -0.750 1.00 10.00 H new ATOM 0 HD1 PHE A 54 -1.891 -4.279 -1.509 1.00 10.00 H new ATOM 0 HD2 PHE A 54 -0.666 -0.201 -1.347 1.00 10.00 H new ATOM 0 HE1 PHE A 54 0.439 -4.981 -1.228 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.668 -0.913 -1.066 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.224 -3.335 -1.116 1.00 10.00 H new ATOM 795 N ALA A 55 -5.790 -2.897 -2.455 1.00 10.00 N ATOM 796 CA ALA A 55 -7.237 -2.785 -2.480 1.00 10.00 C ATOM 797 C ALA A 55 -7.685 -1.507 -1.796 1.00 10.00 C ATOM 798 O ALA A 55 -7.580 -1.363 -0.577 1.00 10.00 O ATOM 799 CB ALA A 55 -7.869 -4.008 -1.835 1.00 10.00 C ATOM 0 H ALA A 55 -5.445 -3.768 -2.051 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.569 -2.739 -3.517 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -8.955 -3.912 -1.860 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.571 -4.903 -2.382 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -7.535 -4.087 -0.800 1.00 10.00 H new ATOM 805 N GLY A 56 -8.139 -0.556 -2.599 1.00 10.00 N ATOM 806 CA GLY A 56 -8.601 0.695 -2.060 1.00 10.00 C ATOM 807 C GLY A 56 -9.920 0.515 -1.333 1.00 10.00 C ATOM 808 O GLY A 56 -10.431 -0.599 -1.260 1.00 10.00 O ATOM 0 H GLY A 56 -8.194 -0.634 -3.615 1.00 10.00 H new ATOM 0 HA2 GLY A 56 -7.855 1.098 -1.375 1.00 10.00 H new ATOM 0 HA3 GLY A 56 -8.720 1.421 -2.865 1.00 10.00 H new ATOM 812 N TYR A 57 -10.512 1.583 -0.829 1.00 10.00 N ATOM 813 CA TYR A 57 -11.738 1.428 -0.070 1.00 10.00 C ATOM 814 C TYR A 57 -12.910 1.205 -1.015 1.00 10.00 C ATOM 815 O TYR A 57 -13.171 2.008 -1.915 1.00 10.00 O ATOM 816 CB TYR A 57 -12.005 2.631 0.840 1.00 10.00 C ATOM 817 CG TYR A 57 -12.378 3.912 0.124 1.00 10.00 C ATOM 818 CD1 TYR A 57 -11.416 4.657 -0.552 1.00 10.00 C ATOM 819 CD2 TYR A 57 -13.686 4.376 0.120 1.00 10.00 C ATOM 820 CE1 TYR A 57 -11.747 5.828 -1.204 1.00 10.00 C ATOM 821 CE2 TYR A 57 -14.024 5.546 -0.532 1.00 10.00 C ATOM 822 CZ TYR A 57 -13.076 6.261 -1.188 1.00 10.00 C ATOM 823 OH TYR A 57 -13.387 7.436 -1.834 1.00 10.00 O ATOM 0 H TYR A 57 -10.175 2.541 -0.927 1.00 10.00 H new ATOM 0 HA TYR A 57 -11.622 0.556 0.574 1.00 10.00 H new ATOM 0 HB2 TYR A 57 -12.808 2.373 1.530 1.00 10.00 H new ATOM 0 HB3 TYR A 57 -11.115 2.816 1.441 1.00 10.00 H new ATOM 0 HD1 TYR A 57 -10.392 4.313 -0.567 1.00 10.00 H new ATOM 0 HD2 TYR A 57 -14.451 3.814 0.634 1.00 10.00 H new ATOM 0 HE1 TYR A 57 -10.990 6.401 -1.719 1.00 10.00 H new ATOM 0 HE2 TYR A 57 -15.047 5.893 -0.519 1.00 10.00 H new ATOM 0 HH TYR A 57 -14.346 7.615 -1.743 1.00 10.00 H new ATOM 887 N TYR A 63 -10.394 -0.830 3.185 1.00 10.00 N ATOM 888 CA TYR A 63 -9.757 0.472 3.052 1.00 10.00 C ATOM 889 C TYR A 63 -8.404 0.423 3.719 1.00 10.00 C ATOM 890 O TYR A 63 -8.320 0.203 4.926 1.00 10.00 O ATOM 891 CB TYR A 63 -10.581 1.607 3.680 1.00 10.00 C ATOM 892 CG TYR A 63 -9.962 2.986 3.486 1.00 10.00 C ATOM 893 CD1 TYR A 63 -9.332 3.322 2.293 1.00 10.00 C ATOM 894 CD2 TYR A 63 -10.014 3.951 4.489 1.00 10.00 C ATOM 895 CE1 TYR A 63 -8.773 4.571 2.102 1.00 10.00 C ATOM 896 CE2 TYR A 63 -9.456 5.205 4.302 1.00 10.00 C ATOM 897 CZ TYR A 63 -8.838 5.508 3.106 1.00 10.00 C ATOM 898 OH TYR A 63 -8.286 6.756 2.913 1.00 10.00 O ATOM 0 HA TYR A 63 -9.669 0.685 1.987 1.00 10.00 H new ATOM 0 HB2 TYR A 63 -11.581 1.602 3.247 1.00 10.00 H new ATOM 0 HB3 TYR A 63 -10.695 1.415 4.747 1.00 10.00 H new ATOM 0 HD1 TYR A 63 -9.278 2.592 1.499 1.00 10.00 H new ATOM 0 HD2 TYR A 63 -10.497 3.718 5.427 1.00 10.00 H new ATOM 0 HE1 TYR A 63 -8.287 4.810 1.168 1.00 10.00 H new ATOM 0 HE2 TYR A 63 -9.504 5.943 5.089 1.00 10.00 H new ATOM 0 HH TYR A 63 -8.418 7.300 3.718 1.00 10.00 H new ATOM 908 N VAL A 64 -7.346 0.580 2.942 1.00 10.00 N ATOM 909 CA VAL A 64 -6.028 0.726 3.521 1.00 10.00 C ATOM 910 C VAL A 64 -6.015 1.990 4.367 1.00 10.00 C ATOM 911 O VAL A 64 -6.411 3.062 3.906 1.00 10.00 O ATOM 912 CB VAL A 64 -4.901 0.760 2.450 1.00 10.00 C ATOM 913 CG1 VAL A 64 -5.462 0.592 1.040 1.00 10.00 C ATOM 914 CG2 VAL A 64 -4.079 2.034 2.548 1.00 10.00 C ATOM 0 H VAL A 64 -7.375 0.609 1.923 1.00 10.00 H new ATOM 0 HA VAL A 64 -5.822 -0.147 4.140 1.00 10.00 H new ATOM 0 HB VAL A 64 -4.242 -0.084 2.654 1.00 10.00 H new ATOM 0 HG11 VAL A 64 -4.646 0.621 0.318 1.00 10.00 H new ATOM 0 HG12 VAL A 64 -5.979 -0.365 0.966 1.00 10.00 H new ATOM 0 HG13 VAL A 64 -6.162 1.400 0.828 1.00 10.00 H new ATOM 0 HG21 VAL A 64 -3.301 2.024 1.785 1.00 10.00 H new ATOM 0 HG22 VAL A 64 -4.726 2.897 2.395 1.00 10.00 H new ATOM 0 HG23 VAL A 64 -3.619 2.095 3.534 1.00 10.00 H new ATOM 924 N THR A 65 -5.622 1.858 5.614 1.00 10.00 N ATOM 925 CA THR A 65 -5.618 3.001 6.509 1.00 10.00 C ATOM 926 C THR A 65 -4.213 3.306 6.998 1.00 10.00 C ATOM 927 O THR A 65 -3.875 4.459 7.269 1.00 10.00 O ATOM 928 CB THR A 65 -6.553 2.776 7.722 1.00 10.00 C ATOM 929 OG1 THR A 65 -6.194 1.562 8.398 1.00 10.00 O ATOM 930 CG2 THR A 65 -8.021 2.696 7.305 1.00 10.00 C ATOM 0 H THR A 65 -5.304 0.983 6.031 1.00 10.00 H new ATOM 0 HA THR A 65 -5.989 3.853 5.939 1.00 10.00 H new ATOM 0 HB THR A 65 -6.432 3.631 8.387 1.00 10.00 H new ATOM 0 HG1 THR A 65 -6.789 1.427 9.165 1.00 10.00 H new ATOM 0 HG21 THR A 65 -8.642 2.538 8.187 1.00 10.00 H new ATOM 0 HG22 THR A 65 -8.312 3.627 6.819 1.00 10.00 H new ATOM 0 HG23 THR A 65 -8.158 1.866 6.611 1.00 10.00 H new ATOM 938 N GLY A 66 -3.394 2.275 7.087 1.00 10.00 N ATOM 939 CA GLY A 66 -2.047 2.466 7.573 1.00 10.00 C ATOM 940 C GLY A 66 -1.018 1.710 6.767 1.00 10.00 C ATOM 941 O GLY A 66 -1.134 0.501 6.565 1.00 10.00 O ATOM 0 H GLY A 66 -3.634 1.316 6.834 1.00 10.00 H new ATOM 0 HA2 GLY A 66 -1.807 3.529 7.554 1.00 10.00 H new ATOM 0 HA3 GLY A 66 -1.993 2.146 8.613 1.00 10.00 H new ATOM 945 N LEU A 67 -0.018 2.429 6.291 1.00 10.00 N ATOM 946 CA LEU A 67 1.127 1.810 5.653 1.00 10.00 C ATOM 947 C LEU A 67 2.148 1.427 6.714 1.00 10.00 C ATOM 948 O LEU A 67 2.488 2.222 7.591 1.00 10.00 O ATOM 949 CB LEU A 67 1.760 2.734 4.607 1.00 10.00 C ATOM 950 CG LEU A 67 1.345 2.477 3.154 1.00 10.00 C ATOM 951 CD1 LEU A 67 1.665 3.686 2.308 1.00 10.00 C ATOM 952 CD2 LEU A 67 2.078 1.278 2.573 1.00 10.00 C ATOM 0 H LEU A 67 0.023 3.447 6.335 1.00 10.00 H new ATOM 0 HA LEU A 67 0.789 0.915 5.130 1.00 10.00 H new ATOM 0 HB2 LEU A 67 1.509 3.764 4.860 1.00 10.00 H new ATOM 0 HB3 LEU A 67 2.844 2.643 4.677 1.00 10.00 H new ATOM 0 HG LEU A 67 0.273 2.277 3.148 1.00 10.00 H new ATOM 0 HD11 LEU A 67 1.368 3.497 1.276 1.00 10.00 H new ATOM 0 HD12 LEU A 67 1.122 4.551 2.689 1.00 10.00 H new ATOM 0 HD13 LEU A 67 2.736 3.884 2.347 1.00 10.00 H new ATOM 0 HD21 LEU A 67 1.761 1.123 1.542 1.00 10.00 H new ATOM 0 HD22 LEU A 67 3.152 1.461 2.599 1.00 10.00 H new ATOM 0 HD23 LEU A 67 1.847 0.390 3.161 1.00 10.00 H new ATOM 964 N HIS A 68 2.613 0.205 6.629 1.00 10.00 N ATOM 965 CA HIS A 68 3.570 -0.338 7.576 1.00 10.00 C ATOM 966 C HIS A 68 4.832 -0.726 6.822 1.00 10.00 C ATOM 967 O HIS A 68 4.753 -1.084 5.656 1.00 10.00 O ATOM 968 CB HIS A 68 2.971 -1.577 8.246 1.00 10.00 C ATOM 969 CG HIS A 68 1.963 -1.297 9.323 1.00 10.00 C ATOM 970 ND1 HIS A 68 1.782 -2.120 10.414 1.00 10.00 N ATOM 971 CD2 HIS A 68 1.056 -0.299 9.462 1.00 10.00 C ATOM 972 CE1 HIS A 68 0.815 -1.644 11.171 1.00 10.00 C ATOM 973 NE2 HIS A 68 0.358 -0.539 10.615 1.00 10.00 N ATOM 0 H HIS A 68 2.339 -0.450 5.897 1.00 10.00 H new ATOM 0 HA HIS A 68 3.807 0.404 8.339 1.00 10.00 H new ATOM 0 HB2 HIS A 68 2.499 -2.192 7.480 1.00 10.00 H new ATOM 0 HB3 HIS A 68 3.782 -2.167 8.674 1.00 10.00 H new ATOM 0 HD2 HIS A 68 0.911 0.532 8.788 1.00 10.00 H new ATOM 0 HE1 HIS A 68 0.457 -2.084 12.090 1.00 10.00 H new ATOM 0 HE2 HIS A 68 -0.394 0.043 10.984 1.00 10.00 H new ATOM 982 N THR A 69 5.997 -0.629 7.429 1.00 10.00 N ATOM 983 CA THR A 69 7.201 -1.037 6.725 1.00 10.00 C ATOM 984 C THR A 69 7.387 -2.542 6.826 1.00 10.00 C ATOM 985 O THR A 69 7.379 -3.112 7.919 1.00 10.00 O ATOM 986 CB THR A 69 8.455 -0.315 7.232 1.00 10.00 C ATOM 987 OG1 THR A 69 8.085 0.650 8.225 1.00 10.00 O ATOM 988 CG2 THR A 69 9.180 0.368 6.072 1.00 10.00 C ATOM 0 H THR A 69 6.138 -0.283 8.378 1.00 10.00 H new ATOM 0 HA THR A 69 7.069 -0.754 5.681 1.00 10.00 H new ATOM 0 HB THR A 69 9.131 -1.044 7.678 1.00 10.00 H new ATOM 0 HG1 THR A 69 8.887 1.110 8.550 1.00 10.00 H new ATOM 0 HG21 THR A 69 10.068 0.877 6.447 1.00 10.00 H new ATOM 0 HG22 THR A 69 9.474 -0.380 5.336 1.00 10.00 H new ATOM 0 HG23 THR A 69 8.516 1.095 5.605 1.00 10.00 H new ATOM 996 N CYS A 70 7.534 -3.179 5.681 1.00 10.00 N ATOM 997 CA CYS A 70 7.662 -4.621 5.614 1.00 10.00 C ATOM 998 C CYS A 70 9.141 -5.009 5.550 1.00 10.00 C ATOM 999 O CYS A 70 9.988 -4.167 5.237 1.00 10.00 O ATOM 1000 CB CYS A 70 6.913 -5.149 4.383 1.00 10.00 C ATOM 1001 SG CYS A 70 7.054 -6.946 4.107 1.00 10.00 S ATOM 0 H CYS A 70 7.568 -2.713 4.774 1.00 10.00 H new ATOM 0 HA CYS A 70 7.225 -5.066 6.508 1.00 10.00 H new ATOM 0 HB2 CYS A 70 5.858 -4.893 4.481 1.00 10.00 H new ATOM 0 HB3 CYS A 70 7.286 -4.631 3.500 1.00 10.00 H new ATOM 1006 N ASP A 71 9.461 -6.256 5.868 1.00 10.00 N ATOM 1007 CA ASP A 71 10.797 -6.772 5.623 1.00 10.00 C ATOM 1008 C ASP A 71 10.762 -7.689 4.418 1.00 10.00 C ATOM 1009 O ASP A 71 9.829 -8.467 4.277 1.00 10.00 O ATOM 1010 CB ASP A 71 11.365 -7.522 6.830 1.00 10.00 C ATOM 1011 CG ASP A 71 10.548 -8.740 7.225 1.00 10.00 C ATOM 1012 OD1 ASP A 71 9.347 -8.577 7.523 1.00 10.00 O ATOM 1013 OD2 ASP A 71 11.095 -9.861 7.221 1.00 10.00 O ATOM 0 H ASP A 71 8.817 -6.923 6.293 1.00 10.00 H new ATOM 0 HA ASP A 71 11.453 -5.922 5.437 1.00 10.00 H new ATOM 0 HB2 ASP A 71 12.385 -7.835 6.606 1.00 10.00 H new ATOM 0 HB3 ASP A 71 11.420 -6.840 7.679 1.00 10.00 H new