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 18 TYR OH : rot 180:sc= 0.275 USER MOD Set 1.2: A 53 THR OG1 : rot -97:sc= 1.55 USER MOD Single : A 12 TYR OH : rot 145:sc= 0.00591 USER MOD Single : A 14 GLN : amide:sc= -0.249 K(o=-0.25,f=-1.7) USER MOD Single : A 15 SER OG : rot 180:sc= 0.344 USER MOD Single : A 19 THR OG1 : rot 20:sc= -1.32 USER MOD Single : A 22 HIS : no HD1:sc= -0.744 X(o=-0.74,f=-0.49) USER MOD Single : A 23 ASN : amide:sc= -10.2! C(o=-10!,f=-8.7!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0613 USER MOD Single : A 35 TYR OH : rot -50:sc= -1.77 USER MOD Single : A 36 THR OG1 : rot 51:sc= -0.979 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.00072) USER MOD Single : A 39 GLN : amide:sc= 0.219 K(o=0.22,f=-2.3!) 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 -43:sc= 0.209 USER MOD Single : A 68 HIS : no HD1:sc= -0.0728 X(o=-0.073,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= -1.66! USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 5 4.233 6.640 7.786 1.00 10.00 N ATOM 46 CA PRO A 5 4.055 5.239 7.444 1.00 10.00 C ATOM 47 C PRO A 5 5.220 4.695 6.621 1.00 10.00 C ATOM 48 O PRO A 5 5.747 5.382 5.742 1.00 10.00 O ATOM 49 CB PRO A 5 2.768 5.259 6.629 1.00 10.00 C ATOM 50 CG PRO A 5 2.784 6.576 5.928 1.00 10.00 C ATOM 51 CD PRO A 5 3.552 7.529 6.822 1.00 10.00 C ATOM 0 HA PRO A 5 4.012 4.591 8.319 1.00 10.00 H new ATOM 0 HB2 PRO A 5 2.736 4.433 5.919 1.00 10.00 H new ATOM 0 HB3 PRO A 5 1.892 5.162 7.270 1.00 10.00 H new ATOM 0 HG2 PRO A 5 3.261 6.490 4.952 1.00 10.00 H new ATOM 0 HG3 PRO A 5 1.770 6.937 5.757 1.00 10.00 H new ATOM 0 HD2 PRO A 5 4.267 8.123 6.252 1.00 10.00 H new ATOM 0 HD3 PRO A 5 2.886 8.229 7.326 1.00 10.00 H new ATOM 59 N VAL A 6 5.605 3.455 6.927 1.00 10.00 N ATOM 60 CA VAL A 6 6.697 2.749 6.248 1.00 10.00 C ATOM 61 C VAL A 6 7.959 3.626 6.128 1.00 10.00 C ATOM 62 O VAL A 6 8.248 4.433 7.011 1.00 10.00 O ATOM 63 CB VAL A 6 6.254 2.184 4.853 1.00 10.00 C ATOM 64 CG1 VAL A 6 4.891 1.557 4.936 1.00 10.00 C ATOM 65 CG2 VAL A 6 6.261 3.219 3.752 1.00 10.00 C ATOM 0 H VAL A 6 5.163 2.904 7.663 1.00 10.00 H new ATOM 0 HA VAL A 6 6.955 1.894 6.873 1.00 10.00 H new ATOM 0 HB VAL A 6 6.998 1.431 4.594 1.00 10.00 H new ATOM 0 HG11 VAL A 6 4.607 1.173 3.956 1.00 10.00 H new ATOM 0 HG12 VAL A 6 4.910 0.738 5.655 1.00 10.00 H new ATOM 0 HG13 VAL A 6 4.166 2.305 5.257 1.00 10.00 H new ATOM 0 HG21 VAL A 6 5.944 2.757 2.817 1.00 10.00 H new ATOM 0 HG22 VAL A 6 5.576 4.027 4.008 1.00 10.00 H new ATOM 0 HG23 VAL A 6 7.268 3.620 3.636 1.00 10.00 H new ATOM 75 N ALA A 7 8.710 3.423 5.050 1.00 10.00 N ATOM 76 CA ALA A 7 9.936 4.155 4.749 1.00 10.00 C ATOM 77 C ALA A 7 9.739 5.679 4.620 1.00 10.00 C ATOM 78 O ALA A 7 10.696 6.394 4.331 1.00 10.00 O ATOM 79 CB ALA A 7 10.509 3.593 3.457 1.00 10.00 C ATOM 0 H ALA A 7 8.477 2.726 4.343 1.00 10.00 H new ATOM 0 HA ALA A 7 10.618 4.020 5.588 1.00 10.00 H new ATOM 0 HB1 ALA A 7 11.428 4.122 3.206 1.00 10.00 H new ATOM 0 HB2 ALA A 7 10.724 2.532 3.586 1.00 10.00 H new ATOM 0 HB3 ALA A 7 9.785 3.721 2.652 1.00 10.00 H new ATOM 85 N GLU A 8 8.504 6.156 4.794 1.00 10.00 N ATOM 86 CA GLU A 8 8.164 7.592 4.715 1.00 10.00 C ATOM 87 C GLU A 8 8.244 8.151 3.291 1.00 10.00 C ATOM 88 O GLU A 8 7.496 9.058 2.941 1.00 10.00 O ATOM 89 CB GLU A 8 9.035 8.432 5.654 1.00 10.00 C ATOM 90 CG GLU A 8 8.792 8.144 7.121 1.00 10.00 C ATOM 91 CD GLU A 8 9.370 9.207 8.029 1.00 10.00 C ATOM 92 OE1 GLU A 8 8.768 10.296 8.130 1.00 10.00 O ATOM 93 OE2 GLU A 8 10.413 8.958 8.664 1.00 10.00 O ATOM 0 H GLU A 8 7.702 5.559 4.995 1.00 10.00 H new ATOM 0 HA GLU A 8 7.125 7.663 5.036 1.00 10.00 H new ATOM 0 HB2 GLU A 8 10.085 8.248 5.425 1.00 10.00 H new ATOM 0 HB3 GLU A 8 8.847 9.489 5.463 1.00 10.00 H new ATOM 0 HG2 GLU A 8 7.719 8.065 7.298 1.00 10.00 H new ATOM 0 HG3 GLU A 8 9.229 7.178 7.375 1.00 10.00 H new ATOM 100 N CYS A 9 9.139 7.608 2.473 1.00 10.00 N ATOM 101 CA CYS A 9 9.338 8.102 1.113 1.00 10.00 C ATOM 102 C CYS A 9 8.224 7.637 0.191 1.00 10.00 C ATOM 103 O CYS A 9 8.118 8.089 -0.944 1.00 10.00 O ATOM 104 CB CYS A 9 10.658 7.592 0.544 1.00 10.00 C ATOM 105 SG CYS A 9 12.128 7.933 1.552 1.00 10.00 S ATOM 0 H CYS A 9 9.740 6.824 2.728 1.00 10.00 H new ATOM 0 HA CYS A 9 9.343 9.191 1.167 1.00 10.00 H new ATOM 0 HB2 CYS A 9 10.579 6.514 0.401 1.00 10.00 H new ATOM 0 HB3 CYS A 9 10.804 8.035 -0.441 1.00 10.00 H new ATOM 110 N VAL A 10 7.422 6.701 0.660 1.00 10.00 N ATOM 111 CA VAL A 10 6.364 6.145 -0.156 1.00 10.00 C ATOM 112 C VAL A 10 5.054 6.842 0.193 1.00 10.00 C ATOM 113 O VAL A 10 4.778 7.100 1.366 1.00 10.00 O ATOM 114 CB VAL A 10 6.256 4.603 0.017 1.00 10.00 C ATOM 115 CG1 VAL A 10 7.484 4.046 0.722 1.00 10.00 C ATOM 116 CG2 VAL A 10 4.981 4.186 0.743 1.00 10.00 C ATOM 0 H VAL A 10 7.484 6.311 1.600 1.00 10.00 H new ATOM 0 HA VAL A 10 6.594 6.319 -1.207 1.00 10.00 H new ATOM 0 HB VAL A 10 6.207 4.177 -0.985 1.00 10.00 H new ATOM 0 HG11 VAL A 10 7.383 2.966 0.830 1.00 10.00 H new ATOM 0 HG12 VAL A 10 8.374 4.270 0.134 1.00 10.00 H new ATOM 0 HG13 VAL A 10 7.576 4.502 1.708 1.00 10.00 H new ATOM 0 HG21 VAL A 10 4.955 3.100 0.838 1.00 10.00 H new ATOM 0 HG22 VAL A 10 4.963 4.637 1.735 1.00 10.00 H new ATOM 0 HG23 VAL A 10 4.113 4.522 0.176 1.00 10.00 H new ATOM 126 N GLU A 11 4.263 7.170 -0.814 1.00 10.00 N ATOM 127 CA GLU A 11 3.058 7.944 -0.592 1.00 10.00 C ATOM 128 C GLU A 11 1.880 7.321 -1.330 1.00 10.00 C ATOM 129 O GLU A 11 1.895 7.248 -2.552 1.00 10.00 O ATOM 130 CB GLU A 11 3.270 9.379 -1.078 1.00 10.00 C ATOM 131 CG GLU A 11 2.103 10.302 -0.784 1.00 10.00 C ATOM 132 CD GLU A 11 2.259 11.668 -1.418 1.00 10.00 C ATOM 133 OE1 GLU A 11 3.262 12.356 -1.138 1.00 10.00 O ATOM 134 OE2 GLU A 11 1.369 12.062 -2.197 1.00 10.00 O ATOM 0 H GLU A 11 4.433 6.914 -1.786 1.00 10.00 H new ATOM 0 HA GLU A 11 2.838 7.950 0.476 1.00 10.00 H new ATOM 0 HB2 GLU A 11 4.168 9.783 -0.610 1.00 10.00 H new ATOM 0 HB3 GLU A 11 3.449 9.366 -2.153 1.00 10.00 H new ATOM 0 HG2 GLU A 11 1.183 9.842 -1.145 1.00 10.00 H new ATOM 0 HG3 GLU A 11 2.000 10.417 0.295 1.00 10.00 H new ATOM 141 N TYR A 12 0.883 6.837 -0.598 1.00 10.00 N ATOM 142 CA TYR A 12 -0.301 6.272 -1.243 1.00 10.00 C ATOM 143 C TYR A 12 -1.408 7.295 -1.460 1.00 10.00 C ATOM 144 O TYR A 12 -1.428 8.369 -0.854 1.00 10.00 O ATOM 145 CB TYR A 12 -0.850 5.043 -0.494 1.00 10.00 C ATOM 146 CG TYR A 12 -1.271 5.241 0.962 1.00 10.00 C ATOM 147 CD1 TYR A 12 -1.514 6.496 1.519 1.00 10.00 C ATOM 148 CD2 TYR A 12 -1.420 4.132 1.784 1.00 10.00 C ATOM 149 CE1 TYR A 12 -1.887 6.631 2.846 1.00 10.00 C ATOM 150 CE2 TYR A 12 -1.789 4.260 3.108 1.00 10.00 C ATOM 151 CZ TYR A 12 -2.020 5.511 3.636 1.00 10.00 C ATOM 152 OH TYR A 12 -2.381 5.639 4.956 1.00 10.00 O ATOM 0 H TYR A 12 0.867 6.823 0.422 1.00 10.00 H new ATOM 0 HA TYR A 12 0.041 5.946 -2.225 1.00 10.00 H new ATOM 0 HB2 TYR A 12 -1.712 4.668 -1.046 1.00 10.00 H new ATOM 0 HB3 TYR A 12 -0.089 4.263 -0.522 1.00 10.00 H new ATOM 0 HD1 TYR A 12 -1.410 7.378 0.905 1.00 10.00 H new ATOM 0 HD2 TYR A 12 -1.243 3.147 1.378 1.00 10.00 H new ATOM 0 HE1 TYR A 12 -2.073 7.611 3.260 1.00 10.00 H new ATOM 0 HE2 TYR A 12 -1.896 3.382 3.728 1.00 10.00 H new ATOM 0 HH TYR A 12 -2.951 4.885 5.214 1.00 10.00 H new ATOM 162 N PHE A 13 -2.305 6.936 -2.357 1.00 10.00 N ATOM 163 CA PHE A 13 -3.540 7.655 -2.583 1.00 10.00 C ATOM 164 C PHE A 13 -4.624 6.621 -2.837 1.00 10.00 C ATOM 165 O PHE A 13 -4.349 5.562 -3.392 1.00 10.00 O ATOM 166 CB PHE A 13 -3.409 8.615 -3.774 1.00 10.00 C ATOM 167 CG PHE A 13 -4.695 9.295 -4.152 1.00 10.00 C ATOM 168 CD1 PHE A 13 -5.259 10.244 -3.316 1.00 10.00 C ATOM 169 CD2 PHE A 13 -5.335 8.991 -5.343 1.00 10.00 C ATOM 170 CE1 PHE A 13 -6.437 10.878 -3.659 1.00 10.00 C ATOM 171 CE2 PHE A 13 -6.514 9.622 -5.691 1.00 10.00 C ATOM 172 CZ PHE A 13 -7.079 10.541 -4.851 1.00 10.00 C ATOM 0 H PHE A 13 -2.192 6.121 -2.960 1.00 10.00 H new ATOM 0 HA PHE A 13 -3.789 8.265 -1.714 1.00 10.00 H new ATOM 0 HB2 PHE A 13 -2.664 9.374 -3.536 1.00 10.00 H new ATOM 0 HB3 PHE A 13 -3.035 8.061 -4.635 1.00 10.00 H new ATOM 0 HD1 PHE A 13 -4.772 10.491 -2.384 1.00 10.00 H new ATOM 0 HD2 PHE A 13 -4.908 8.253 -6.006 1.00 10.00 H new ATOM 0 HE1 PHE A 13 -6.859 11.630 -3.009 1.00 10.00 H new ATOM 0 HE2 PHE A 13 -6.992 9.388 -6.631 1.00 10.00 H new ATOM 0 HZ PHE A 13 -8.020 11.005 -5.109 1.00 10.00 H new ATOM 182 N GLN A 14 -5.834 6.894 -2.401 1.00 10.00 N ATOM 183 CA GLN A 14 -6.899 5.920 -2.534 1.00 10.00 C ATOM 184 C GLN A 14 -7.884 6.336 -3.608 1.00 10.00 C ATOM 185 O GLN A 14 -8.362 7.471 -3.628 1.00 10.00 O ATOM 186 CB GLN A 14 -7.636 5.718 -1.203 1.00 10.00 C ATOM 187 CG GLN A 14 -6.795 5.070 -0.110 1.00 10.00 C ATOM 188 CD GLN A 14 -5.747 6.000 0.468 1.00 10.00 C ATOM 189 OE1 GLN A 14 -5.927 7.217 0.515 1.00 10.00 O ATOM 190 NE2 GLN A 14 -4.645 5.427 0.919 1.00 10.00 N ATOM 0 H GLN A 14 -6.105 7.771 -1.956 1.00 10.00 H new ATOM 0 HA GLN A 14 -6.440 4.975 -2.824 1.00 10.00 H new ATOM 0 HB2 GLN A 14 -7.990 6.686 -0.847 1.00 10.00 H new ATOM 0 HB3 GLN A 14 -8.518 5.102 -1.380 1.00 10.00 H new ATOM 0 HG2 GLN A 14 -7.451 4.730 0.691 1.00 10.00 H new ATOM 0 HG3 GLN A 14 -6.303 4.186 -0.515 1.00 10.00 H new ATOM 0 HE21 GLN A 14 -4.536 4.414 0.861 1.00 10.00 H new ATOM 0 HE22 GLN A 14 -3.903 5.997 1.325 1.00 10.00 H new ATOM 199 N SER A 15 -8.183 5.404 -4.494 1.00 10.00 N ATOM 200 CA SER A 15 -9.171 5.600 -5.523 1.00 10.00 C ATOM 201 C SER A 15 -10.270 4.564 -5.313 1.00 10.00 C ATOM 202 O SER A 15 -10.393 4.012 -4.218 1.00 10.00 O ATOM 203 CB SER A 15 -8.519 5.459 -6.909 1.00 10.00 C ATOM 204 OG SER A 15 -9.412 5.829 -7.945 1.00 10.00 O ATOM 0 H SER A 15 -7.740 4.485 -4.515 1.00 10.00 H new ATOM 0 HA SER A 15 -9.600 6.600 -5.469 1.00 10.00 H new ATOM 0 HB2 SER A 15 -7.626 6.083 -6.957 1.00 10.00 H new ATOM 0 HB3 SER A 15 -8.196 4.428 -7.057 1.00 10.00 H new ATOM 0 HG SER A 15 -8.966 5.729 -8.812 1.00 10.00 H new ATOM 210 N TRP A 16 -11.052 4.294 -6.345 1.00 10.00 N ATOM 211 CA TRP A 16 -12.158 3.348 -6.242 1.00 10.00 C ATOM 212 C TRP A 16 -11.663 1.954 -5.857 1.00 10.00 C ATOM 213 O TRP A 16 -12.199 1.324 -4.950 1.00 10.00 O ATOM 214 CB TRP A 16 -12.928 3.292 -7.564 1.00 10.00 C ATOM 215 CG TRP A 16 -13.410 4.640 -8.022 1.00 10.00 C ATOM 216 CD1 TRP A 16 -14.439 5.366 -7.492 1.00 10.00 C ATOM 217 CD2 TRP A 16 -12.884 5.421 -9.106 1.00 10.00 C ATOM 218 NE1 TRP A 16 -14.579 6.552 -8.174 1.00 10.00 N ATOM 219 CE2 TRP A 16 -13.638 6.609 -9.168 1.00 10.00 C ATOM 220 CE3 TRP A 16 -11.847 5.233 -10.031 1.00 10.00 C ATOM 221 CZ2 TRP A 16 -13.389 7.601 -10.114 1.00 10.00 C ATOM 222 CZ3 TRP A 16 -11.603 6.222 -10.967 1.00 10.00 C ATOM 223 CH2 TRP A 16 -12.369 7.390 -11.001 1.00 10.00 C ATOM 0 H TRP A 16 -10.943 4.716 -7.267 1.00 10.00 H new ATOM 0 HA TRP A 16 -12.827 3.695 -5.454 1.00 10.00 H new ATOM 0 HB2 TRP A 16 -12.287 2.861 -8.333 1.00 10.00 H new ATOM 0 HB3 TRP A 16 -13.783 2.626 -7.452 1.00 10.00 H new ATOM 0 HD1 TRP A 16 -15.052 5.054 -6.660 1.00 10.00 H new ATOM 0 HE1 TRP A 16 -15.272 7.273 -7.972 1.00 10.00 H new ATOM 0 HE3 TRP A 16 -11.250 4.333 -10.013 1.00 10.00 H new ATOM 0 HZ2 TRP A 16 -13.980 8.504 -10.146 1.00 10.00 H new ATOM 0 HZ3 TRP A 16 -10.806 6.089 -11.684 1.00 10.00 H new ATOM 0 HH2 TRP A 16 -12.151 8.143 -11.744 1.00 10.00 H new ATOM 234 N ARG A 17 -10.635 1.472 -6.544 1.00 10.00 N ATOM 235 CA ARG A 17 -10.080 0.152 -6.255 1.00 10.00 C ATOM 236 C ARG A 17 -8.558 0.166 -6.357 1.00 10.00 C ATOM 237 O ARG A 17 -7.937 -0.859 -6.629 1.00 10.00 O ATOM 238 CB ARG A 17 -10.649 -0.892 -7.222 1.00 10.00 C ATOM 239 CG ARG A 17 -12.138 -1.150 -7.033 1.00 10.00 C ATOM 240 CD ARG A 17 -12.686 -2.138 -8.054 1.00 10.00 C ATOM 241 NE ARG A 17 -12.053 -3.454 -7.963 1.00 10.00 N ATOM 242 CZ ARG A 17 -12.737 -4.596 -7.885 1.00 10.00 C ATOM 243 NH1 ARG A 17 -14.071 -4.574 -7.867 1.00 10.00 N ATOM 244 NH2 ARG A 17 -12.090 -5.757 -7.835 1.00 10.00 N ATOM 0 H ARG A 17 -10.169 1.971 -7.302 1.00 10.00 H new ATOM 0 HA ARG A 17 -10.361 -0.112 -5.235 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -10.473 -0.561 -8.246 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -10.107 -1.829 -7.092 1.00 10.00 H new ATOM 0 HG2 ARG A 17 -12.314 -1.534 -6.028 1.00 10.00 H new ATOM 0 HG3 ARG A 17 -12.681 -0.208 -7.114 1.00 10.00 H new ATOM 0 HD2 ARG A 17 -13.761 -2.246 -7.909 1.00 10.00 H new ATOM 0 HD3 ARG A 17 -12.539 -1.737 -9.057 1.00 10.00 H new ATOM 0 HE ARG A 17 -11.034 -3.500 -7.959 1.00 10.00 H new ATOM 0 HH11 ARG A 17 -14.567 -3.684 -7.913 1.00 10.00 H new ATOM 0 HH12 ARG A 17 -14.595 -5.447 -7.807 1.00 10.00 H new ATOM 0 HH21 ARG A 17 -11.070 -5.774 -7.856 1.00 10.00 H new ATOM 0 HH22 ARG A 17 -12.613 -6.630 -7.775 1.00 10.00 H new ATOM 258 N TYR A 18 -7.954 1.315 -6.091 1.00 10.00 N ATOM 259 CA TYR A 18 -6.526 1.486 -6.294 1.00 10.00 C ATOM 260 C TYR A 18 -5.931 2.357 -5.201 1.00 10.00 C ATOM 261 O TYR A 18 -6.174 3.562 -5.164 1.00 10.00 O ATOM 262 CB TYR A 18 -6.264 2.162 -7.636 1.00 10.00 C ATOM 263 CG TYR A 18 -5.081 1.606 -8.401 1.00 10.00 C ATOM 264 CD1 TYR A 18 -3.797 1.615 -7.870 1.00 10.00 C ATOM 265 CD2 TYR A 18 -5.258 1.055 -9.667 1.00 10.00 C ATOM 266 CE1 TYR A 18 -2.735 1.094 -8.567 1.00 10.00 C ATOM 267 CE2 TYR A 18 -4.192 0.534 -10.372 1.00 10.00 C ATOM 268 CZ TYR A 18 -2.934 0.558 -9.818 1.00 10.00 C ATOM 269 OH TYR A 18 -1.871 0.034 -10.512 1.00 10.00 O ATOM 0 H TYR A 18 -8.432 2.142 -5.734 1.00 10.00 H new ATOM 0 HA TYR A 18 -6.065 0.499 -6.271 1.00 10.00 H new ATOM 0 HB2 TYR A 18 -7.156 2.069 -8.255 1.00 10.00 H new ATOM 0 HB3 TYR A 18 -6.103 3.227 -7.466 1.00 10.00 H new ATOM 0 HD1 TYR A 18 -3.631 2.040 -6.891 1.00 10.00 H new ATOM 0 HD2 TYR A 18 -6.245 1.035 -10.105 1.00 10.00 H new ATOM 0 HE1 TYR A 18 -1.746 1.105 -8.134 1.00 10.00 H new ATOM 0 HE2 TYR A 18 -4.345 0.110 -11.353 1.00 10.00 H new ATOM 0 HH TYR A 18 -2.181 -0.305 -11.378 1.00 10.00 H new ATOM 279 N THR A 19 -5.219 1.752 -4.284 1.00 10.00 N ATOM 280 CA THR A 19 -4.379 2.502 -3.382 1.00 10.00 C ATOM 281 C THR A 19 -2.955 2.543 -3.931 1.00 10.00 C ATOM 282 O THR A 19 -2.206 1.572 -3.826 1.00 10.00 O ATOM 283 CB THR A 19 -4.450 1.896 -1.972 1.00 10.00 C ATOM 284 OG1 THR A 19 -5.728 2.204 -1.402 1.00 10.00 O ATOM 285 CG2 THR A 19 -3.339 2.398 -1.055 1.00 10.00 C ATOM 0 H THR A 19 -5.203 0.742 -4.142 1.00 10.00 H new ATOM 0 HA THR A 19 -4.732 3.530 -3.304 1.00 10.00 H new ATOM 0 HB THR A 19 -4.315 0.818 -2.065 1.00 10.00 H new ATOM 0 HG1 THR A 19 -6.358 2.434 -2.117 1.00 10.00 H new ATOM 0 HG21 THR A 19 -3.441 1.936 -0.073 1.00 10.00 H new ATOM 0 HG22 THR A 19 -2.370 2.137 -1.481 1.00 10.00 H new ATOM 0 HG23 THR A 19 -3.411 3.481 -0.955 1.00 10.00 H new ATOM 293 N ASP A 20 -2.628 3.655 -4.588 1.00 10.00 N ATOM 294 CA ASP A 20 -1.330 3.833 -5.229 1.00 10.00 C ATOM 295 C ASP A 20 -0.290 4.369 -4.274 1.00 10.00 C ATOM 296 O ASP A 20 -0.333 5.526 -3.890 1.00 10.00 O ATOM 297 CB ASP A 20 -1.424 4.776 -6.435 1.00 10.00 C ATOM 298 CG ASP A 20 -2.152 6.083 -6.159 1.00 10.00 C ATOM 299 OD1 ASP A 20 -3.401 6.081 -6.149 1.00 10.00 O ATOM 300 OD2 ASP A 20 -1.477 7.124 -5.993 1.00 10.00 O ATOM 0 H ASP A 20 -3.254 4.454 -4.690 1.00 10.00 H new ATOM 0 HA ASP A 20 -1.023 2.842 -5.563 1.00 10.00 H new ATOM 0 HB2 ASP A 20 -0.416 5.003 -6.782 1.00 10.00 H new ATOM 0 HB3 ASP A 20 -1.932 4.257 -7.248 1.00 10.00 H new ATOM 305 N VAL A 21 0.661 3.537 -3.906 1.00 10.00 N ATOM 306 CA VAL A 21 1.769 4.011 -3.104 1.00 10.00 C ATOM 307 C VAL A 21 2.964 4.252 -4.004 1.00 10.00 C ATOM 308 O VAL A 21 3.548 3.328 -4.570 1.00 10.00 O ATOM 309 CB VAL A 21 2.103 3.086 -1.887 1.00 10.00 C ATOM 310 CG1 VAL A 21 1.224 1.846 -1.869 1.00 10.00 C ATOM 311 CG2 VAL A 21 3.577 2.701 -1.828 1.00 10.00 C ATOM 0 H VAL A 21 0.691 2.546 -4.144 1.00 10.00 H new ATOM 0 HA VAL A 21 1.475 4.955 -2.644 1.00 10.00 H new ATOM 0 HB VAL A 21 1.888 3.672 -0.994 1.00 10.00 H new ATOM 0 HG11 VAL A 21 1.485 1.228 -1.010 1.00 10.00 H new ATOM 0 HG12 VAL A 21 0.178 2.143 -1.798 1.00 10.00 H new ATOM 0 HG13 VAL A 21 1.379 1.277 -2.786 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.751 2.059 -0.964 1.00 10.00 H new ATOM 0 HG22 VAL A 21 3.850 2.167 -2.738 1.00 10.00 H new ATOM 0 HG23 VAL A 21 4.185 3.601 -1.739 1.00 10.00 H new ATOM 321 N HIS A 22 3.244 5.522 -4.209 1.00 10.00 N ATOM 322 CA HIS A 22 4.377 5.940 -5.001 1.00 10.00 C ATOM 323 C HIS A 22 5.542 6.294 -4.101 1.00 10.00 C ATOM 324 O HIS A 22 5.477 7.251 -3.332 1.00 10.00 O ATOM 325 CB HIS A 22 4.020 7.116 -5.932 1.00 10.00 C ATOM 326 CG HIS A 22 2.981 8.069 -5.411 1.00 10.00 C ATOM 327 ND1 HIS A 22 3.278 9.296 -4.854 1.00 10.00 N ATOM 328 CD2 HIS A 22 1.629 7.976 -5.408 1.00 10.00 C ATOM 329 CE1 HIS A 22 2.152 9.913 -4.537 1.00 10.00 C ATOM 330 NE2 HIS A 22 1.139 9.134 -4.865 1.00 10.00 N ATOM 0 H HIS A 22 2.692 6.292 -3.831 1.00 10.00 H new ATOM 0 HA HIS A 22 4.668 5.105 -5.638 1.00 10.00 H new ATOM 0 HB2 HIS A 22 4.930 7.679 -6.141 1.00 10.00 H new ATOM 0 HB3 HIS A 22 3.671 6.710 -6.881 1.00 10.00 H new ATOM 0 HD2 HIS A 22 1.045 7.142 -5.768 1.00 10.00 H new ATOM 0 HE1 HIS A 22 2.075 10.891 -4.085 1.00 10.00 H new ATOM 0 HE2 HIS A 22 0.152 9.358 -4.735 1.00 10.00 H new ATOM 339 N ASN A 23 6.588 5.490 -4.171 1.00 10.00 N ATOM 340 CA ASN A 23 7.786 5.715 -3.379 1.00 10.00 C ATOM 341 C ASN A 23 8.672 6.779 -4.034 1.00 10.00 C ATOM 342 O ASN A 23 8.577 7.011 -5.233 1.00 10.00 O ATOM 343 CB ASN A 23 8.558 4.396 -3.220 1.00 10.00 C ATOM 344 CG ASN A 23 9.971 4.580 -2.693 1.00 10.00 C ATOM 345 OD1 ASN A 23 10.916 4.787 -3.455 1.00 10.00 O ATOM 346 ND2 ASN A 23 10.130 4.486 -1.381 1.00 10.00 N ATOM 0 H ASN A 23 6.632 4.668 -4.774 1.00 10.00 H new ATOM 0 HA ASN A 23 7.495 6.076 -2.393 1.00 10.00 H new ATOM 0 HB2 ASN A 23 8.009 3.742 -2.543 1.00 10.00 H new ATOM 0 HB3 ASN A 23 8.602 3.891 -4.185 1.00 10.00 H new ATOM 0 HD21 ASN A 23 11.059 4.586 -0.971 1.00 10.00 H new ATOM 0 HD22 ASN A 23 9.324 4.314 -0.781 1.00 10.00 H new ATOM 353 N GLY A 24 9.498 7.449 -3.239 1.00 10.00 N ATOM 354 CA GLY A 24 10.512 8.332 -3.789 1.00 10.00 C ATOM 355 C GLY A 24 11.785 8.328 -2.958 1.00 10.00 C ATOM 356 O GLY A 24 12.484 9.333 -2.877 1.00 10.00 O ATOM 0 H GLY A 24 9.484 7.397 -2.220 1.00 10.00 H new ATOM 0 HA2 GLY A 24 10.744 8.026 -4.809 1.00 10.00 H new ATOM 0 HA3 GLY A 24 10.118 9.347 -3.843 1.00 10.00 H new ATOM 360 N CYS A 25 12.090 7.185 -2.346 1.00 10.00 N ATOM 361 CA CYS A 25 13.243 7.076 -1.453 1.00 10.00 C ATOM 362 C CYS A 25 14.535 6.921 -2.236 1.00 10.00 C ATOM 363 O CYS A 25 15.615 7.147 -1.698 1.00 10.00 O ATOM 364 CB CYS A 25 13.085 5.887 -0.513 1.00 10.00 C ATOM 365 SG CYS A 25 13.282 6.285 1.260 1.00 10.00 S ATOM 0 H CYS A 25 11.556 6.322 -2.452 1.00 10.00 H new ATOM 0 HA CYS A 25 13.290 7.997 -0.872 1.00 10.00 H new ATOM 0 HB2 CYS A 25 12.099 5.449 -0.666 1.00 10.00 H new ATOM 0 HB3 CYS A 25 13.817 5.127 -0.784 1.00 10.00 H new ATOM 370 N ALA A 26 14.390 6.498 -3.497 1.00 10.00 N ATOM 371 CA ALA A 26 15.512 6.226 -4.411 1.00 10.00 C ATOM 372 C ALA A 26 16.038 4.810 -4.231 1.00 10.00 C ATOM 373 O ALA A 26 16.816 4.324 -5.050 1.00 10.00 O ATOM 374 CB ALA A 26 16.636 7.239 -4.268 1.00 10.00 C ATOM 0 H ALA A 26 13.477 6.332 -3.920 1.00 10.00 H new ATOM 0 HA ALA A 26 15.119 6.323 -5.423 1.00 10.00 H new ATOM 0 HB1 ALA A 26 17.438 6.993 -4.964 1.00 10.00 H new ATOM 0 HB2 ALA A 26 16.257 8.237 -4.489 1.00 10.00 H new ATOM 0 HB3 ALA A 26 17.020 7.215 -3.248 1.00 10.00 H new ATOM 380 N ASP A 27 15.609 4.144 -3.171 1.00 10.00 N ATOM 381 CA ASP A 27 15.959 2.751 -2.956 1.00 10.00 C ATOM 382 C ASP A 27 14.704 1.915 -2.740 1.00 10.00 C ATOM 383 O ASP A 27 13.652 2.435 -2.354 1.00 10.00 O ATOM 384 CB ASP A 27 16.907 2.600 -1.760 1.00 10.00 C ATOM 385 CG ASP A 27 16.233 2.848 -0.426 1.00 10.00 C ATOM 386 OD1 ASP A 27 15.937 4.020 -0.113 1.00 10.00 O ATOM 387 OD2 ASP A 27 16.029 1.873 0.324 1.00 10.00 O ATOM 0 H ASP A 27 15.017 4.547 -2.445 1.00 10.00 H new ATOM 0 HA ASP A 27 16.474 2.392 -3.847 1.00 10.00 H new ATOM 0 HB2 ASP A 27 17.329 1.595 -1.765 1.00 10.00 H new ATOM 0 HB3 ASP A 27 17.738 3.296 -1.874 1.00 10.00 H new ATOM 392 N ALA A 28 14.817 0.630 -3.034 1.00 10.00 N ATOM 393 CA ALA A 28 13.710 -0.306 -2.880 1.00 10.00 C ATOM 394 C ALA A 28 13.360 -0.511 -1.410 1.00 10.00 C ATOM 395 O ALA A 28 14.200 -0.932 -0.610 1.00 10.00 O ATOM 396 CB ALA A 28 14.053 -1.640 -3.529 1.00 10.00 C ATOM 0 H ALA A 28 15.675 0.205 -3.385 1.00 10.00 H new ATOM 0 HA ALA A 28 12.839 0.119 -3.379 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.218 -2.330 -3.407 1.00 10.00 H new ATOM 0 HB2 ALA A 28 14.246 -1.489 -4.591 1.00 10.00 H new ATOM 0 HB3 ALA A 28 14.941 -2.058 -3.055 1.00 10.00 H new ATOM 402 N VAL A 29 12.120 -0.224 -1.062 1.00 10.00 N ATOM 403 CA VAL A 29 11.667 -0.394 0.311 1.00 10.00 C ATOM 404 C VAL A 29 10.425 -1.254 0.372 1.00 10.00 C ATOM 405 O VAL A 29 9.536 -1.139 -0.462 1.00 10.00 O ATOM 406 CB VAL A 29 11.377 0.942 1.023 1.00 10.00 C ATOM 407 CG1 VAL A 29 12.631 1.796 1.119 1.00 10.00 C ATOM 408 CG2 VAL A 29 10.267 1.707 0.323 1.00 10.00 C ATOM 0 H VAL A 29 11.410 0.126 -1.705 1.00 10.00 H new ATOM 0 HA VAL A 29 12.491 -0.883 0.831 1.00 10.00 H new ATOM 0 HB VAL A 29 11.045 0.708 2.035 1.00 10.00 H new ATOM 0 HG11 VAL A 29 12.396 2.732 1.626 1.00 10.00 H new ATOM 0 HG12 VAL A 29 13.394 1.260 1.683 1.00 10.00 H new ATOM 0 HG13 VAL A 29 13.003 2.010 0.117 1.00 10.00 H new ATOM 0 HG21 VAL A 29 10.085 2.645 0.848 1.00 10.00 H new ATOM 0 HG22 VAL A 29 10.562 1.918 -0.705 1.00 10.00 H new ATOM 0 HG23 VAL A 29 9.356 1.108 0.323 1.00 10.00 H new ATOM 418 N SER A 30 10.351 -2.088 1.382 1.00 10.00 N ATOM 419 CA SER A 30 9.245 -3.002 1.526 1.00 10.00 C ATOM 420 C SER A 30 8.164 -2.374 2.376 1.00 10.00 C ATOM 421 O SER A 30 8.410 -1.939 3.498 1.00 10.00 O ATOM 422 CB SER A 30 9.745 -4.296 2.138 1.00 10.00 C ATOM 423 OG SER A 30 10.930 -4.729 1.490 1.00 10.00 O ATOM 0 H SER A 30 11.051 -2.152 2.122 1.00 10.00 H new ATOM 0 HA SER A 30 8.815 -3.223 0.549 1.00 10.00 H new ATOM 0 HB2 SER A 30 9.937 -4.151 3.201 1.00 10.00 H new ATOM 0 HB3 SER A 30 8.977 -5.065 2.055 1.00 10.00 H new ATOM 0 HG SER A 30 11.240 -5.564 1.899 1.00 10.00 H new ATOM 429 N VAL A 31 6.973 -2.286 1.817 1.00 10.00 N ATOM 430 CA VAL A 31 5.861 -1.682 2.511 1.00 10.00 C ATOM 431 C VAL A 31 4.676 -2.648 2.598 1.00 10.00 C ATOM 432 O VAL A 31 4.479 -3.486 1.733 1.00 10.00 O ATOM 433 CB VAL A 31 5.434 -0.352 1.822 1.00 10.00 C ATOM 434 CG1 VAL A 31 6.629 0.337 1.155 1.00 10.00 C ATOM 435 CG2 VAL A 31 4.304 -0.571 0.811 1.00 10.00 C ATOM 0 H VAL A 31 6.754 -2.627 0.881 1.00 10.00 H new ATOM 0 HA VAL A 31 6.186 -1.453 3.526 1.00 10.00 H new ATOM 0 HB VAL A 31 5.054 0.304 2.605 1.00 10.00 H new ATOM 0 HG11 VAL A 31 6.299 1.262 0.683 1.00 10.00 H new ATOM 0 HG12 VAL A 31 7.385 0.563 1.907 1.00 10.00 H new ATOM 0 HG13 VAL A 31 7.055 -0.324 0.400 1.00 10.00 H new ATOM 0 HG21 VAL A 31 4.036 0.381 0.353 1.00 10.00 H new ATOM 0 HG22 VAL A 31 4.636 -1.264 0.038 1.00 10.00 H new ATOM 0 HG23 VAL A 31 3.435 -0.986 1.321 1.00 10.00 H new ATOM 445 N THR A 32 3.927 -2.532 3.670 1.00 10.00 N ATOM 446 CA THR A 32 2.727 -3.324 3.900 1.00 10.00 C ATOM 447 C THR A 32 1.561 -2.384 4.203 1.00 10.00 C ATOM 448 O THR A 32 1.783 -1.223 4.538 1.00 10.00 O ATOM 449 CB THR A 32 2.920 -4.350 5.060 1.00 10.00 C ATOM 450 OG1 THR A 32 1.806 -4.329 5.954 1.00 10.00 O ATOM 451 CG2 THR A 32 4.192 -4.107 5.850 1.00 10.00 C ATOM 0 H THR A 32 4.132 -1.875 4.423 1.00 10.00 H new ATOM 0 HA THR A 32 2.515 -3.900 3.000 1.00 10.00 H new ATOM 0 HB THR A 32 2.996 -5.328 4.586 1.00 10.00 H new ATOM 0 HG1 THR A 32 1.950 -4.981 6.671 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.275 -4.850 6.644 1.00 10.00 H new ATOM 0 HG22 THR A 32 5.053 -4.187 5.187 1.00 10.00 H new ATOM 0 HG23 THR A 32 4.163 -3.109 6.288 1.00 10.00 H new ATOM 459 N VAL A 33 0.326 -2.862 4.080 1.00 10.00 N ATOM 460 CA VAL A 33 -0.828 -1.996 4.278 1.00 10.00 C ATOM 461 C VAL A 33 -1.870 -2.642 5.171 1.00 10.00 C ATOM 462 O VAL A 33 -2.121 -3.842 5.097 1.00 10.00 O ATOM 463 CB VAL A 33 -1.494 -1.576 2.952 1.00 10.00 C ATOM 464 CG1 VAL A 33 -1.268 -0.101 2.686 1.00 10.00 C ATOM 465 CG2 VAL A 33 -0.971 -2.406 1.798 1.00 10.00 C ATOM 0 H VAL A 33 0.102 -3.830 3.848 1.00 10.00 H new ATOM 0 HA VAL A 33 -0.438 -1.102 4.764 1.00 10.00 H new ATOM 0 HB VAL A 33 -2.566 -1.753 3.042 1.00 10.00 H new ATOM 0 HG11 VAL A 33 -1.745 0.177 1.746 1.00 10.00 H new ATOM 0 HG12 VAL A 33 -1.698 0.485 3.498 1.00 10.00 H new ATOM 0 HG13 VAL A 33 -0.198 0.097 2.622 1.00 10.00 H new ATOM 0 HG21 VAL A 33 -1.456 -2.091 0.874 1.00 10.00 H new ATOM 0 HG22 VAL A 33 0.106 -2.266 1.708 1.00 10.00 H new ATOM 0 HG23 VAL A 33 -1.187 -3.459 1.980 1.00 10.00 H new ATOM 475 N GLU A 34 -2.465 -1.816 6.007 1.00 10.00 N ATOM 476 CA GLU A 34 -3.463 -2.241 6.974 1.00 10.00 C ATOM 477 C GLU A 34 -4.853 -1.824 6.495 1.00 10.00 C ATOM 478 O GLU A 34 -5.160 -0.633 6.435 1.00 10.00 O ATOM 479 CB GLU A 34 -3.126 -1.579 8.314 1.00 10.00 C ATOM 480 CG GLU A 34 -4.178 -1.743 9.405 1.00 10.00 C ATOM 481 CD GLU A 34 -4.308 -3.165 9.906 1.00 10.00 C ATOM 482 OE1 GLU A 34 -5.015 -3.966 9.254 1.00 10.00 O ATOM 483 OE2 GLU A 34 -3.676 -3.498 10.926 1.00 10.00 O ATOM 0 H GLU A 34 -2.268 -0.816 6.036 1.00 10.00 H new ATOM 0 HA GLU A 34 -3.460 -3.325 7.087 1.00 10.00 H new ATOM 0 HB2 GLU A 34 -2.184 -1.990 8.676 1.00 10.00 H new ATOM 0 HB3 GLU A 34 -2.965 -0.514 8.144 1.00 10.00 H new ATOM 0 HG2 GLU A 34 -3.927 -1.092 10.242 1.00 10.00 H new ATOM 0 HG3 GLU A 34 -5.143 -1.411 9.022 1.00 10.00 H new ATOM 490 N TYR A 35 -5.682 -2.791 6.119 1.00 10.00 N ATOM 491 CA TYR A 35 -7.006 -2.468 5.595 1.00 10.00 C ATOM 492 C TYR A 35 -8.058 -2.489 6.684 1.00 10.00 C ATOM 493 O TYR A 35 -7.879 -3.099 7.733 1.00 10.00 O ATOM 494 CB TYR A 35 -7.447 -3.421 4.479 1.00 10.00 C ATOM 495 CG TYR A 35 -6.438 -3.597 3.377 1.00 10.00 C ATOM 496 CD1 TYR A 35 -5.400 -4.511 3.496 1.00 10.00 C ATOM 497 CD2 TYR A 35 -6.539 -2.859 2.211 1.00 10.00 C ATOM 498 CE1 TYR A 35 -4.485 -4.682 2.478 1.00 10.00 C ATOM 499 CE2 TYR A 35 -5.627 -3.023 1.188 1.00 10.00 C ATOM 500 CZ TYR A 35 -4.603 -3.934 1.327 1.00 10.00 C ATOM 501 OH TYR A 35 -3.699 -4.097 0.309 1.00 10.00 O ATOM 0 H TYR A 35 -5.468 -3.787 6.165 1.00 10.00 H new ATOM 0 HA TYR A 35 -6.917 -1.462 5.185 1.00 10.00 H new ATOM 0 HB2 TYR A 35 -7.664 -4.396 4.915 1.00 10.00 H new ATOM 0 HB3 TYR A 35 -8.377 -3.050 4.048 1.00 10.00 H new ATOM 0 HD1 TYR A 35 -5.307 -5.097 4.399 1.00 10.00 H new ATOM 0 HD2 TYR A 35 -7.342 -2.145 2.100 1.00 10.00 H new ATOM 0 HE1 TYR A 35 -3.682 -5.397 2.582 1.00 10.00 H new ATOM 0 HE2 TYR A 35 -5.716 -2.440 0.283 1.00 10.00 H new ATOM 0 HH TYR A 35 -2.789 -4.046 0.669 1.00 10.00 H new ATOM 511 N THR A 36 -9.155 -1.809 6.404 1.00 10.00 N ATOM 512 CA THR A 36 -10.328 -1.798 7.267 1.00 10.00 C ATOM 513 C THR A 36 -10.755 -3.208 7.710 1.00 10.00 C ATOM 514 O THR A 36 -11.233 -3.388 8.830 1.00 10.00 O ATOM 515 CB THR A 36 -11.498 -1.088 6.546 1.00 10.00 C ATOM 516 OG1 THR A 36 -11.129 0.266 6.268 1.00 10.00 O ATOM 517 CG2 THR A 36 -12.784 -1.109 7.368 1.00 10.00 C ATOM 0 H THR A 36 -9.260 -1.242 5.563 1.00 10.00 H new ATOM 0 HA THR A 36 -10.060 -1.252 8.172 1.00 10.00 H new ATOM 0 HB THR A 36 -11.694 -1.629 5.620 1.00 10.00 H new ATOM 0 HG1 THR A 36 -10.255 0.282 5.824 1.00 10.00 H new ATOM 0 HG21 THR A 36 -13.575 -0.598 6.819 1.00 10.00 H new ATOM 0 HG22 THR A 36 -13.080 -2.141 7.554 1.00 10.00 H new ATOM 0 HG23 THR A 36 -12.617 -0.602 8.318 1.00 10.00 H new ATOM 525 N HIS A 37 -10.585 -4.206 6.845 1.00 10.00 N ATOM 526 CA HIS A 37 -10.898 -5.584 7.229 1.00 10.00 C ATOM 527 C HIS A 37 -9.621 -6.419 7.305 1.00 10.00 C ATOM 528 O HIS A 37 -9.105 -6.663 8.394 1.00 10.00 O ATOM 529 CB HIS A 37 -11.918 -6.225 6.272 1.00 10.00 C ATOM 530 CG HIS A 37 -13.256 -5.546 6.259 1.00 10.00 C ATOM 531 ND1 HIS A 37 -14.388 -6.067 6.850 1.00 10.00 N ATOM 532 CD2 HIS A 37 -13.636 -4.377 5.698 1.00 10.00 C ATOM 533 CE1 HIS A 37 -15.404 -5.247 6.650 1.00 10.00 C ATOM 534 NE2 HIS A 37 -14.972 -4.213 5.955 1.00 10.00 N ATOM 0 H HIS A 37 -10.240 -4.093 5.892 1.00 10.00 H new ATOM 0 HA HIS A 37 -11.356 -5.558 8.218 1.00 10.00 H new ATOM 0 HB2 HIS A 37 -11.508 -6.216 5.262 1.00 10.00 H new ATOM 0 HB3 HIS A 37 -12.055 -7.270 6.551 1.00 10.00 H new ATOM 0 HD2 HIS A 37 -13.003 -3.697 5.148 1.00 10.00 H new ATOM 0 HE1 HIS A 37 -16.416 -5.398 6.997 1.00 10.00 H new ATOM 0 HE2 HIS A 37 -15.540 -3.420 5.657 1.00 10.00 H new ATOM 543 N GLY A 38 -9.100 -6.845 6.156 1.00 10.00 N ATOM 544 CA GLY A 38 -7.856 -7.594 6.155 1.00 10.00 C ATOM 545 C GLY A 38 -7.594 -8.301 4.841 1.00 10.00 C ATOM 546 O GLY A 38 -7.543 -9.527 4.784 1.00 10.00 O ATOM 0 H GLY A 38 -9.512 -6.687 5.236 1.00 10.00 H new ATOM 0 HA2 GLY A 38 -7.030 -6.916 6.368 1.00 10.00 H new ATOM 0 HA3 GLY A 38 -7.880 -8.330 6.959 1.00 10.00 H new ATOM 550 N GLN A 39 -7.440 -7.523 3.777 1.00 10.00 N ATOM 551 CA GLN A 39 -7.146 -8.084 2.460 1.00 10.00 C ATOM 552 C GLN A 39 -5.706 -8.583 2.426 1.00 10.00 C ATOM 553 O GLN A 39 -4.823 -7.979 3.033 1.00 10.00 O ATOM 554 CB GLN A 39 -7.370 -7.031 1.364 1.00 10.00 C ATOM 555 CG GLN A 39 -8.130 -7.556 0.150 1.00 10.00 C ATOM 556 CD GLN A 39 -7.445 -8.737 -0.515 1.00 10.00 C ATOM 557 OE1 GLN A 39 -7.672 -9.887 -0.143 1.00 10.00 O ATOM 558 NE2 GLN A 39 -6.610 -8.463 -1.503 1.00 10.00 N ATOM 0 H GLN A 39 -7.513 -6.506 3.797 1.00 10.00 H new ATOM 0 HA GLN A 39 -7.820 -8.920 2.273 1.00 10.00 H new ATOM 0 HB2 GLN A 39 -7.919 -6.190 1.788 1.00 10.00 H new ATOM 0 HB3 GLN A 39 -6.403 -6.649 1.038 1.00 10.00 H new ATOM 0 HG2 GLN A 39 -9.134 -7.851 0.456 1.00 10.00 H new ATOM 0 HG3 GLN A 39 -8.242 -6.752 -0.577 1.00 10.00 H new ATOM 0 HE21 GLN A 39 -6.449 -7.495 -1.781 1.00 10.00 H new ATOM 0 HE22 GLN A 39 -6.127 -9.220 -1.987 1.00 10.00 H new ATOM 567 N TRP A 40 -5.467 -9.677 1.723 1.00 10.00 N ATOM 568 CA TRP A 40 -4.135 -10.241 1.653 1.00 10.00 C ATOM 569 C TRP A 40 -3.254 -9.431 0.712 1.00 10.00 C ATOM 570 O TRP A 40 -3.364 -9.539 -0.512 1.00 10.00 O ATOM 571 CB TRP A 40 -4.190 -11.701 1.220 1.00 10.00 C ATOM 572 CG TRP A 40 -2.838 -12.318 1.059 1.00 10.00 C ATOM 573 CD1 TRP A 40 -2.244 -12.678 -0.113 1.00 10.00 C ATOM 574 CD2 TRP A 40 -1.904 -12.633 2.100 1.00 10.00 C ATOM 575 NE1 TRP A 40 -1.004 -13.209 0.133 1.00 10.00 N ATOM 576 CE2 TRP A 40 -0.771 -13.193 1.482 1.00 10.00 C ATOM 577 CE3 TRP A 40 -1.914 -12.502 3.494 1.00 10.00 C ATOM 578 CZ2 TRP A 40 0.337 -13.620 2.205 1.00 10.00 C ATOM 579 CZ3 TRP A 40 -0.810 -12.924 4.211 1.00 10.00 C ATOM 580 CH2 TRP A 40 0.302 -13.478 3.567 1.00 10.00 C ATOM 0 H TRP A 40 -6.175 -10.188 1.196 1.00 10.00 H new ATOM 0 HA TRP A 40 -3.695 -10.198 2.649 1.00 10.00 H new ATOM 0 HB2 TRP A 40 -4.757 -12.271 1.956 1.00 10.00 H new ATOM 0 HB3 TRP A 40 -4.730 -11.773 0.276 1.00 10.00 H new ATOM 0 HD1 TRP A 40 -2.685 -12.562 -1.092 1.00 10.00 H new ATOM 0 HE1 TRP A 40 -0.359 -13.560 -0.575 1.00 10.00 H new ATOM 0 HE3 TRP A 40 -2.769 -12.079 4.000 1.00 10.00 H new ATOM 0 HZ2 TRP A 40 1.196 -14.049 1.710 1.00 10.00 H new ATOM 0 HZ3 TRP A 40 -0.806 -12.824 5.286 1.00 10.00 H new ATOM 0 HH2 TRP A 40 1.149 -13.800 4.155 1.00 10.00 H new ATOM 591 N ALA A 41 -2.402 -8.608 1.313 1.00 10.00 N ATOM 592 CA ALA A 41 -1.437 -7.781 0.581 1.00 10.00 C ATOM 593 C ALA A 41 -0.447 -7.011 1.486 1.00 10.00 C ATOM 594 O ALA A 41 0.272 -6.154 0.976 1.00 10.00 O ATOM 595 CB ALA A 41 -2.147 -6.760 -0.302 1.00 10.00 C ATOM 0 H ALA A 41 -2.357 -8.492 2.325 1.00 10.00 H new ATOM 0 HA ALA A 41 -0.867 -8.493 -0.015 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -1.407 -6.161 -0.833 1.00 10.00 H new ATOM 0 HB2 ALA A 41 -2.778 -7.279 -1.023 1.00 10.00 H new ATOM 0 HB3 ALA A 41 -2.764 -6.109 0.318 1.00 10.00 H new ATOM 601 N PRO A 42 -0.342 -7.261 2.817 1.00 10.00 N ATOM 602 CA PRO A 42 0.471 -6.417 3.674 1.00 10.00 C ATOM 603 C PRO A 42 1.945 -6.834 3.678 1.00 10.00 C ATOM 604 O PRO A 42 2.455 -7.284 4.702 1.00 10.00 O ATOM 605 CB PRO A 42 -0.171 -6.589 5.071 1.00 10.00 C ATOM 606 CG PRO A 42 -1.191 -7.681 4.924 1.00 10.00 C ATOM 607 CD PRO A 42 -0.923 -8.350 3.605 1.00 10.00 C ATOM 0 HA PRO A 42 0.485 -5.381 3.335 1.00 10.00 H new ATOM 0 HB2 PRO A 42 0.580 -6.853 5.816 1.00 10.00 H new ATOM 0 HB3 PRO A 42 -0.637 -5.661 5.403 1.00 10.00 H new ATOM 0 HG2 PRO A 42 -1.113 -8.396 5.743 1.00 10.00 H new ATOM 0 HG3 PRO A 42 -2.201 -7.273 4.952 1.00 10.00 H new ATOM 0 HD2 PRO A 42 -0.236 -9.190 3.707 1.00 10.00 H new ATOM 0 HD3 PRO A 42 -1.836 -8.738 3.152 1.00 10.00 H new ATOM 615 N CYS A 43 2.595 -6.703 2.509 1.00 10.00 N ATOM 616 CA CYS A 43 4.061 -6.809 2.367 1.00 10.00 C ATOM 617 C CYS A 43 4.461 -6.799 0.893 1.00 10.00 C ATOM 618 O CYS A 43 4.198 -7.752 0.166 1.00 10.00 O ATOM 619 CB CYS A 43 4.640 -8.049 3.058 1.00 10.00 C ATOM 620 SG CYS A 43 5.447 -7.680 4.655 1.00 10.00 S ATOM 0 H CYS A 43 2.116 -6.519 1.628 1.00 10.00 H new ATOM 0 HA CYS A 43 4.483 -5.937 2.866 1.00 10.00 H new ATOM 0 HB2 CYS A 43 3.840 -8.771 3.222 1.00 10.00 H new ATOM 0 HB3 CYS A 43 5.364 -8.521 2.394 1.00 10.00 H new ATOM 625 N ARG A 44 5.090 -5.712 0.463 1.00 10.00 N ATOM 626 CA ARG A 44 5.471 -5.524 -0.930 1.00 10.00 C ATOM 627 C ARG A 44 6.673 -4.591 -1.036 1.00 10.00 C ATOM 628 O ARG A 44 6.618 -3.456 -0.566 1.00 10.00 O ATOM 629 CB ARG A 44 4.297 -4.914 -1.698 1.00 10.00 C ATOM 630 CG ARG A 44 3.802 -5.760 -2.852 1.00 10.00 C ATOM 631 CD ARG A 44 4.376 -5.307 -4.193 1.00 10.00 C ATOM 632 NE ARG A 44 5.785 -5.679 -4.384 1.00 10.00 N ATOM 633 CZ ARG A 44 6.170 -6.826 -4.955 1.00 10.00 C ATOM 634 NH1 ARG A 44 5.280 -7.776 -5.218 1.00 10.00 N ATOM 635 NH2 ARG A 44 7.454 -7.041 -5.231 1.00 10.00 N ATOM 0 H ARG A 44 5.350 -4.936 1.071 1.00 10.00 H new ATOM 0 HA ARG A 44 5.736 -6.493 -1.353 1.00 10.00 H new ATOM 0 HB2 ARG A 44 3.472 -4.747 -1.005 1.00 10.00 H new ATOM 0 HB3 ARG A 44 4.596 -3.938 -2.080 1.00 10.00 H new ATOM 0 HG2 ARG A 44 4.072 -6.802 -2.677 1.00 10.00 H new ATOM 0 HG3 ARG A 44 2.714 -5.715 -2.892 1.00 10.00 H new ATOM 0 HD2 ARG A 44 3.782 -5.740 -4.998 1.00 10.00 H new ATOM 0 HD3 ARG A 44 4.280 -4.224 -4.273 1.00 10.00 H new ATOM 0 HE ARG A 44 6.505 -5.031 -4.065 1.00 10.00 H new ATOM 0 HH11 ARG A 44 4.297 -7.633 -4.985 1.00 10.00 H new ATOM 0 HH12 ARG A 44 5.579 -8.649 -5.653 1.00 10.00 H new ATOM 0 HH21 ARG A 44 8.150 -6.330 -5.007 1.00 10.00 H new ATOM 0 HH22 ARG A 44 7.742 -7.917 -5.666 1.00 10.00 H new ATOM 649 N VAL A 45 7.753 -5.048 -1.651 1.00 10.00 N ATOM 650 CA VAL A 45 8.900 -4.178 -1.878 1.00 10.00 C ATOM 651 C VAL A 45 8.622 -3.256 -3.054 1.00 10.00 C ATOM 652 O VAL A 45 8.090 -3.683 -4.084 1.00 10.00 O ATOM 653 CB VAL A 45 10.224 -4.962 -2.102 1.00 10.00 C ATOM 654 CG1 VAL A 45 9.968 -6.259 -2.840 1.00 10.00 C ATOM 655 CG2 VAL A 45 11.256 -4.114 -2.848 1.00 10.00 C ATOM 0 H VAL A 45 7.861 -6.001 -1.998 1.00 10.00 H new ATOM 0 HA VAL A 45 9.041 -3.590 -0.971 1.00 10.00 H new ATOM 0 HB VAL A 45 10.633 -5.200 -1.120 1.00 10.00 H new ATOM 0 HG11 VAL A 45 10.910 -6.788 -2.984 1.00 10.00 H new ATOM 0 HG12 VAL A 45 9.288 -6.881 -2.258 1.00 10.00 H new ATOM 0 HG13 VAL A 45 9.521 -6.043 -3.811 1.00 10.00 H new ATOM 0 HG21 VAL A 45 12.169 -4.692 -2.988 1.00 10.00 H new ATOM 0 HG22 VAL A 45 10.856 -3.826 -3.820 1.00 10.00 H new ATOM 0 HG23 VAL A 45 11.479 -3.218 -2.268 1.00 10.00 H new ATOM 665 N ILE A 46 8.958 -1.994 -2.869 1.00 10.00 N ATOM 666 CA ILE A 46 8.727 -0.968 -3.846 1.00 10.00 C ATOM 667 C ILE A 46 9.992 -0.738 -4.625 1.00 10.00 C ATOM 668 O ILE A 46 11.095 -0.895 -4.101 1.00 10.00 O ATOM 669 CB ILE A 46 8.322 0.364 -3.163 1.00 10.00 C ATOM 670 CG1 ILE A 46 7.195 1.054 -3.914 1.00 10.00 C ATOM 671 CG2 ILE A 46 9.515 1.297 -3.017 1.00 10.00 C ATOM 672 CD1 ILE A 46 5.836 0.501 -3.561 1.00 10.00 C ATOM 0 H ILE A 46 9.407 -1.655 -2.018 1.00 10.00 H new ATOM 0 HA ILE A 46 7.920 -1.292 -4.503 1.00 10.00 H new ATOM 0 HB ILE A 46 7.960 0.116 -2.165 1.00 10.00 H new ATOM 0 HG12 ILE A 46 7.217 2.121 -3.693 1.00 10.00 H new ATOM 0 HG13 ILE A 46 7.359 0.947 -4.986 1.00 10.00 H new ATOM 0 HG21 ILE A 46 9.197 2.221 -2.535 1.00 10.00 H new ATOM 0 HG22 ILE A 46 10.281 0.816 -2.409 1.00 10.00 H new ATOM 0 HG23 ILE A 46 9.923 1.523 -4.002 1.00 10.00 H new ATOM 0 HD11 ILE A 46 5.069 1.031 -4.127 1.00 10.00 H new ATOM 0 HD12 ILE A 46 5.800 -0.560 -3.807 1.00 10.00 H new ATOM 0 HD13 ILE A 46 5.656 0.633 -2.494 1.00 10.00 H new ATOM 684 N GLU A 47 9.829 -0.403 -5.870 1.00 10.00 N ATOM 685 CA GLU A 47 10.932 0.072 -6.658 1.00 10.00 C ATOM 686 C GLU A 47 11.080 1.568 -6.418 1.00 10.00 C ATOM 687 O GLU A 47 10.082 2.242 -6.181 1.00 10.00 O ATOM 688 CB GLU A 47 10.685 -0.254 -8.124 1.00 10.00 C ATOM 689 CG GLU A 47 10.298 -1.707 -8.321 1.00 10.00 C ATOM 690 CD GLU A 47 10.205 -2.089 -9.783 1.00 10.00 C ATOM 691 OE1 GLU A 47 11.236 -2.487 -10.367 1.00 10.00 O ATOM 692 OE2 GLU A 47 9.106 -1.981 -10.365 1.00 10.00 O ATOM 0 H GLU A 47 8.939 -0.449 -6.366 1.00 10.00 H new ATOM 0 HA GLU A 47 11.863 -0.417 -6.371 1.00 10.00 H new ATOM 0 HB2 GLU A 47 9.894 0.388 -8.511 1.00 10.00 H new ATOM 0 HB3 GLU A 47 11.584 -0.036 -8.701 1.00 10.00 H new ATOM 0 HG2 GLU A 47 11.031 -2.345 -7.828 1.00 10.00 H new ATOM 0 HG3 GLU A 47 9.338 -1.893 -7.838 1.00 10.00 H new ATOM 699 N PRO A 48 12.315 2.080 -6.382 1.00 10.00 N ATOM 700 CA PRO A 48 12.590 3.511 -6.267 1.00 10.00 C ATOM 701 C PRO A 48 11.706 4.358 -7.174 1.00 10.00 C ATOM 702 O PRO A 48 12.016 4.552 -8.351 1.00 10.00 O ATOM 703 CB PRO A 48 14.039 3.637 -6.721 1.00 10.00 C ATOM 704 CG PRO A 48 14.654 2.293 -6.524 1.00 10.00 C ATOM 705 CD PRO A 48 13.541 1.284 -6.385 1.00 10.00 C ATOM 0 HA PRO A 48 12.400 3.866 -5.254 1.00 10.00 H new ATOM 0 HB2 PRO A 48 14.095 3.941 -7.766 1.00 10.00 H new ATOM 0 HB3 PRO A 48 14.565 4.395 -6.140 1.00 10.00 H new ATOM 0 HG2 PRO A 48 15.294 2.040 -7.369 1.00 10.00 H new ATOM 0 HG3 PRO A 48 15.284 2.289 -5.635 1.00 10.00 H new ATOM 0 HD2 PRO A 48 13.548 0.571 -7.209 1.00 10.00 H new ATOM 0 HD3 PRO A 48 13.641 0.708 -5.465 1.00 10.00 H new ATOM 713 N GLY A 49 10.598 4.847 -6.639 1.00 10.00 N ATOM 714 CA GLY A 49 9.722 5.686 -7.435 1.00 10.00 C ATOM 715 C GLY A 49 8.603 4.899 -8.078 1.00 10.00 C ATOM 716 O GLY A 49 7.917 5.398 -8.966 1.00 10.00 O ATOM 0 H GLY A 49 10.291 4.682 -5.681 1.00 10.00 H new ATOM 0 HA2 GLY A 49 9.298 6.467 -6.804 1.00 10.00 H new ATOM 0 HA3 GLY A 49 10.305 6.184 -8.210 1.00 10.00 H new ATOM 720 N GLY A 50 8.423 3.667 -7.632 1.00 10.00 N ATOM 721 CA GLY A 50 7.405 2.818 -8.193 1.00 10.00 C ATOM 722 C GLY A 50 6.140 2.818 -7.369 1.00 10.00 C ATOM 723 O GLY A 50 6.024 3.565 -6.395 1.00 10.00 O ATOM 0 H GLY A 50 8.971 3.240 -6.885 1.00 10.00 H new ATOM 0 HA2 GLY A 50 7.176 3.150 -9.206 1.00 10.00 H new ATOM 0 HA3 GLY A 50 7.786 1.800 -8.270 1.00 10.00 H new ATOM 727 N TRP A 51 5.206 1.966 -7.754 1.00 10.00 N ATOM 728 CA TRP A 51 3.920 1.875 -7.081 1.00 10.00 C ATOM 729 C TRP A 51 3.724 0.511 -6.461 1.00 10.00 C ATOM 730 O TRP A 51 4.447 -0.441 -6.757 1.00 10.00 O ATOM 731 CB TRP A 51 2.762 2.143 -8.055 1.00 10.00 C ATOM 732 CG TRP A 51 2.421 3.592 -8.237 1.00 10.00 C ATOM 733 CD1 TRP A 51 3.180 4.666 -7.889 1.00 10.00 C ATOM 734 CD2 TRP A 51 1.218 4.123 -8.812 1.00 10.00 C ATOM 735 NE1 TRP A 51 2.529 5.829 -8.221 1.00 10.00 N ATOM 736 CE2 TRP A 51 1.324 5.523 -8.788 1.00 10.00 C ATOM 737 CE3 TRP A 51 0.062 3.555 -9.342 1.00 10.00 C ATOM 738 CZ2 TRP A 51 0.323 6.360 -9.275 1.00 10.00 C ATOM 739 CZ3 TRP A 51 -0.930 4.382 -9.834 1.00 10.00 C ATOM 740 CH2 TRP A 51 -0.795 5.771 -9.797 1.00 10.00 C ATOM 0 H TRP A 51 5.315 1.321 -8.537 1.00 10.00 H new ATOM 0 HA TRP A 51 3.919 2.634 -6.299 1.00 10.00 H new ATOM 0 HB2 TRP A 51 3.016 1.718 -9.026 1.00 10.00 H new ATOM 0 HB3 TRP A 51 1.876 1.617 -7.699 1.00 10.00 H new ATOM 0 HD1 TRP A 51 4.152 4.612 -7.421 1.00 10.00 H new ATOM 0 HE1 TRP A 51 2.888 6.771 -8.069 1.00 10.00 H new ATOM 0 HE3 TRP A 51 -0.058 2.482 -9.368 1.00 10.00 H new ATOM 0 HZ2 TRP A 51 0.426 7.435 -9.242 1.00 10.00 H new ATOM 0 HZ3 TRP A 51 -1.825 3.946 -10.254 1.00 10.00 H new ATOM 0 HH2 TRP A 51 -1.588 6.391 -10.188 1.00 10.00 H new ATOM 751 N ALA A 52 2.732 0.441 -5.602 1.00 10.00 N ATOM 752 CA ALA A 52 2.272 -0.799 -5.041 1.00 10.00 C ATOM 753 C ALA A 52 0.766 -0.727 -4.966 1.00 10.00 C ATOM 754 O ALA A 52 0.208 0.094 -4.242 1.00 10.00 O ATOM 755 CB ALA A 52 2.882 -1.050 -3.672 1.00 10.00 C ATOM 0 H ALA A 52 2.218 1.258 -5.272 1.00 10.00 H new ATOM 0 HA ALA A 52 2.581 -1.635 -5.669 1.00 10.00 H new ATOM 0 HB1 ALA A 52 2.512 -1.996 -3.277 1.00 10.00 H new ATOM 0 HB2 ALA A 52 3.968 -1.093 -3.760 1.00 10.00 H new ATOM 0 HB3 ALA A 52 2.604 -0.241 -2.996 1.00 10.00 H new ATOM 761 N THR A 53 0.126 -1.538 -5.771 1.00 10.00 N ATOM 762 CA THR A 53 -1.314 -1.522 -5.897 1.00 10.00 C ATOM 763 C THR A 53 -1.948 -2.279 -4.758 1.00 10.00 C ATOM 764 O THR A 53 -1.619 -3.436 -4.516 1.00 10.00 O ATOM 765 CB THR A 53 -1.718 -2.163 -7.233 1.00 10.00 C ATOM 766 OG1 THR A 53 -0.984 -1.543 -8.299 1.00 10.00 O ATOM 767 CG2 THR A 53 -3.217 -2.040 -7.481 1.00 10.00 C ATOM 0 H THR A 53 0.588 -2.231 -6.360 1.00 10.00 H new ATOM 0 HA THR A 53 -1.661 -0.489 -5.867 1.00 10.00 H new ATOM 0 HB THR A 53 -1.479 -3.226 -7.192 1.00 10.00 H new ATOM 0 HG1 THR A 53 -1.536 -0.849 -8.716 1.00 10.00 H new ATOM 0 HG21 THR A 53 -3.467 -2.504 -8.435 1.00 10.00 H new ATOM 0 HG22 THR A 53 -3.761 -2.541 -6.680 1.00 10.00 H new ATOM 0 HG23 THR A 53 -3.496 -0.987 -7.506 1.00 10.00 H new ATOM 775 N PHE A 54 -2.861 -1.626 -4.070 1.00 10.00 N ATOM 776 CA PHE A 54 -3.488 -2.228 -2.921 1.00 10.00 C ATOM 777 C PHE A 54 -4.966 -1.950 -2.983 1.00 10.00 C ATOM 778 O PHE A 54 -5.375 -0.873 -3.425 1.00 10.00 O ATOM 779 CB PHE A 54 -2.857 -1.717 -1.609 1.00 10.00 C ATOM 780 CG PHE A 54 -1.423 -2.123 -1.435 1.00 10.00 C ATOM 781 CD1 PHE A 54 -1.060 -3.462 -1.423 1.00 10.00 C ATOM 782 CD2 PHE A 54 -0.434 -1.167 -1.286 1.00 10.00 C ATOM 783 CE1 PHE A 54 0.253 -3.837 -1.264 1.00 10.00 C ATOM 784 CE2 PHE A 54 0.882 -1.540 -1.128 1.00 10.00 C ATOM 785 CZ PHE A 54 1.229 -2.875 -1.119 1.00 10.00 C ATOM 0 H PHE A 54 -3.182 -0.683 -4.288 1.00 10.00 H new ATOM 0 HA PHE A 54 -3.329 -3.306 -2.934 1.00 10.00 H new ATOM 0 HB2 PHE A 54 -2.924 -0.629 -1.583 1.00 10.00 H new ATOM 0 HB3 PHE A 54 -3.437 -2.092 -0.766 1.00 10.00 H new ATOM 0 HD1 PHE A 54 -1.820 -4.221 -1.540 1.00 10.00 H new ATOM 0 HD2 PHE A 54 -0.696 -0.119 -1.294 1.00 10.00 H new ATOM 0 HE1 PHE A 54 0.519 -4.884 -1.253 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.645 -0.785 -1.011 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.262 -3.165 -0.999 1.00 10.00 H new ATOM 795 N ALA A 55 -5.753 -2.947 -2.606 1.00 10.00 N ATOM 796 CA ALA A 55 -7.199 -2.878 -2.736 1.00 10.00 C ATOM 797 C ALA A 55 -7.737 -1.621 -2.079 1.00 10.00 C ATOM 798 O ALA A 55 -7.783 -1.514 -0.853 1.00 10.00 O ATOM 799 CB ALA A 55 -7.854 -4.127 -2.146 1.00 10.00 C ATOM 0 H ALA A 55 -5.410 -3.820 -2.205 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.446 -2.836 -3.797 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -8.936 -4.055 -2.253 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.495 -5.010 -2.674 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -7.599 -4.207 -1.089 1.00 10.00 H new ATOM 805 N GLY A 56 -8.095 -0.649 -2.910 1.00 10.00 N ATOM 806 CA GLY A 56 -8.656 0.576 -2.400 1.00 10.00 C ATOM 807 C GLY A 56 -10.034 0.340 -1.816 1.00 10.00 C ATOM 808 O GLY A 56 -10.524 -0.792 -1.830 1.00 10.00 O ATOM 0 H GLY A 56 -8.005 -0.692 -3.925 1.00 10.00 H new ATOM 0 HA2 GLY A 56 -7.999 0.990 -1.635 1.00 10.00 H new ATOM 0 HA3 GLY A 56 -8.718 1.313 -3.201 1.00 10.00 H new ATOM 812 N TYR A 57 -10.687 1.389 -1.341 1.00 10.00 N ATOM 813 CA TYR A 57 -11.944 1.203 -0.643 1.00 10.00 C ATOM 814 C TYR A 57 -13.101 1.075 -1.637 1.00 10.00 C ATOM 815 O TYR A 57 -13.687 2.060 -2.082 1.00 10.00 O ATOM 816 CB TYR A 57 -12.179 2.323 0.388 1.00 10.00 C ATOM 817 CG TYR A 57 -12.390 3.719 -0.186 1.00 10.00 C ATOM 818 CD1 TYR A 57 -11.335 4.411 -0.775 1.00 10.00 C ATOM 819 CD2 TYR A 57 -13.635 4.342 -0.146 1.00 10.00 C ATOM 820 CE1 TYR A 57 -11.514 5.675 -1.300 1.00 10.00 C ATOM 821 CE2 TYR A 57 -13.819 5.608 -0.670 1.00 10.00 C ATOM 822 CZ TYR A 57 -12.796 6.273 -1.223 1.00 10.00 C ATOM 823 OH TYR A 57 -12.937 7.530 -1.774 1.00 10.00 O ATOM 0 H TYR A 57 -10.375 2.356 -1.424 1.00 10.00 H new ATOM 0 HA TYR A 57 -11.894 0.268 -0.084 1.00 10.00 H new ATOM 0 HB2 TYR A 57 -13.051 2.062 0.988 1.00 10.00 H new ATOM 0 HB3 TYR A 57 -11.325 2.354 1.064 1.00 10.00 H new ATOM 0 HD1 TYR A 57 -10.359 3.951 -0.822 1.00 10.00 H new ATOM 0 HD2 TYR A 57 -14.472 3.827 0.302 1.00 10.00 H new ATOM 0 HE1 TYR A 57 -10.690 6.199 -1.762 1.00 10.00 H new ATOM 0 HE2 TYR A 57 -14.797 6.065 -0.633 1.00 10.00 H new ATOM 0 HH TYR A 57 -13.861 7.835 -1.661 1.00 10.00 H new ATOM 887 N TYR A 63 -10.595 -0.842 3.103 1.00 10.00 N ATOM 888 CA TYR A 63 -9.949 0.434 2.872 1.00 10.00 C ATOM 889 C TYR A 63 -8.607 0.443 3.581 1.00 10.00 C ATOM 890 O TYR A 63 -8.550 0.243 4.790 1.00 10.00 O ATOM 891 CB TYR A 63 -10.836 1.578 3.376 1.00 10.00 C ATOM 892 CG TYR A 63 -10.137 2.923 3.497 1.00 10.00 C ATOM 893 CD1 TYR A 63 -9.715 3.627 2.375 1.00 10.00 C ATOM 894 CD2 TYR A 63 -9.903 3.487 4.746 1.00 10.00 C ATOM 895 CE1 TYR A 63 -9.080 4.851 2.497 1.00 10.00 C ATOM 896 CE2 TYR A 63 -9.269 4.708 4.874 1.00 10.00 C ATOM 897 CZ TYR A 63 -8.860 5.385 3.750 1.00 10.00 C ATOM 898 OH TYR A 63 -8.226 6.600 3.879 1.00 10.00 O ATOM 0 HA TYR A 63 -9.792 0.578 1.803 1.00 10.00 H new ATOM 0 HB2 TYR A 63 -11.685 1.685 2.700 1.00 10.00 H new ATOM 0 HB3 TYR A 63 -11.238 1.304 4.352 1.00 10.00 H new ATOM 0 HD1 TYR A 63 -9.885 3.212 1.392 1.00 10.00 H new ATOM 0 HD2 TYR A 63 -10.223 2.961 5.633 1.00 10.00 H new ATOM 0 HE1 TYR A 63 -8.758 5.385 1.615 1.00 10.00 H new ATOM 0 HE2 TYR A 63 -9.096 5.129 5.853 1.00 10.00 H new ATOM 0 HH TYR A 63 -8.152 6.831 4.828 1.00 10.00 H new ATOM 908 N VAL A 64 -7.526 0.624 2.836 1.00 10.00 N ATOM 909 CA VAL A 64 -6.212 0.711 3.448 1.00 10.00 C ATOM 910 C VAL A 64 -6.162 1.968 4.318 1.00 10.00 C ATOM 911 O VAL A 64 -6.556 3.054 3.884 1.00 10.00 O ATOM 912 CB VAL A 64 -5.048 0.705 2.407 1.00 10.00 C ATOM 913 CG1 VAL A 64 -5.571 0.461 0.995 1.00 10.00 C ATOM 914 CG2 VAL A 64 -4.241 1.995 2.461 1.00 10.00 C ATOM 0 H VAL A 64 -7.533 0.712 1.820 1.00 10.00 H new ATOM 0 HA VAL A 64 -6.063 -0.180 4.058 1.00 10.00 H new ATOM 0 HB VAL A 64 -4.384 -0.117 2.673 1.00 10.00 H new ATOM 0 HG11 VAL A 64 -4.737 0.462 0.293 1.00 10.00 H new ATOM 0 HG12 VAL A 64 -6.077 -0.504 0.956 1.00 10.00 H new ATOM 0 HG13 VAL A 64 -6.273 1.250 0.726 1.00 10.00 H new ATOM 0 HG21 VAL A 64 -3.440 1.954 1.723 1.00 10.00 H new ATOM 0 HG22 VAL A 64 -4.893 2.841 2.243 1.00 10.00 H new ATOM 0 HG23 VAL A 64 -3.812 2.114 3.456 1.00 10.00 H new ATOM 924 N THR A 65 -5.729 1.813 5.553 1.00 10.00 N ATOM 925 CA THR A 65 -5.728 2.926 6.483 1.00 10.00 C ATOM 926 C THR A 65 -4.318 3.263 6.941 1.00 10.00 C ATOM 927 O THR A 65 -4.017 4.413 7.267 1.00 10.00 O ATOM 928 CB THR A 65 -6.602 2.626 7.728 1.00 10.00 C ATOM 929 OG1 THR A 65 -6.145 1.425 8.358 1.00 10.00 O ATOM 930 CG2 THR A 65 -8.076 2.461 7.371 1.00 10.00 C ATOM 0 H THR A 65 -5.376 0.935 5.934 1.00 10.00 H new ATOM 0 HA THR A 65 -6.147 3.779 5.949 1.00 10.00 H new ATOM 0 HB THR A 65 -6.508 3.477 8.402 1.00 10.00 H new ATOM 0 HG1 THR A 65 -5.959 0.748 7.675 1.00 10.00 H new ATOM 0 HG21 THR A 65 -8.648 2.252 8.275 1.00 10.00 H new ATOM 0 HG22 THR A 65 -8.444 3.379 6.912 1.00 10.00 H new ATOM 0 HG23 THR A 65 -8.190 1.634 6.670 1.00 10.00 H new ATOM 938 N GLY A 66 -3.457 2.262 6.968 1.00 10.00 N ATOM 939 CA GLY A 66 -2.107 2.481 7.444 1.00 10.00 C ATOM 940 C GLY A 66 -1.069 1.719 6.656 1.00 10.00 C ATOM 941 O GLY A 66 -1.254 0.549 6.336 1.00 10.00 O ATOM 0 H GLY A 66 -3.664 1.308 6.672 1.00 10.00 H new ATOM 0 HA2 GLY A 66 -1.880 3.546 7.397 1.00 10.00 H new ATOM 0 HA3 GLY A 66 -2.046 2.188 8.492 1.00 10.00 H new ATOM 945 N LEU A 67 0.016 2.393 6.340 1.00 10.00 N ATOM 946 CA LEU A 67 1.157 1.762 5.700 1.00 10.00 C ATOM 947 C LEU A 67 2.179 1.363 6.757 1.00 10.00 C ATOM 948 O LEU A 67 2.555 2.163 7.612 1.00 10.00 O ATOM 949 CB LEU A 67 1.793 2.689 4.651 1.00 10.00 C ATOM 950 CG LEU A 67 1.345 2.469 3.201 1.00 10.00 C ATOM 951 CD1 LEU A 67 1.669 3.690 2.369 1.00 10.00 C ATOM 952 CD2 LEU A 67 2.042 1.266 2.590 1.00 10.00 C ATOM 0 H LEU A 67 0.135 3.390 6.517 1.00 10.00 H new ATOM 0 HA LEU A 67 0.813 0.869 5.179 1.00 10.00 H new ATOM 0 HB2 LEU A 67 1.574 3.721 4.926 1.00 10.00 H new ATOM 0 HB3 LEU A 67 2.875 2.570 4.698 1.00 10.00 H new ATOM 0 HG LEU A 67 0.269 2.292 3.209 1.00 10.00 H new ATOM 0 HD11 LEU A 67 1.348 3.525 1.341 1.00 10.00 H new ATOM 0 HD12 LEU A 67 1.149 4.557 2.777 1.00 10.00 H new ATOM 0 HD13 LEU A 67 2.744 3.869 2.389 1.00 10.00 H new ATOM 0 HD21 LEU A 67 1.705 1.134 1.562 1.00 10.00 H new ATOM 0 HD22 LEU A 67 3.120 1.426 2.601 1.00 10.00 H new ATOM 0 HD23 LEU A 67 1.801 0.374 3.168 1.00 10.00 H new ATOM 964 N HIS A 68 2.609 0.121 6.689 1.00 10.00 N ATOM 965 CA HIS A 68 3.552 -0.447 7.646 1.00 10.00 C ATOM 966 C HIS A 68 4.828 -0.836 6.908 1.00 10.00 C ATOM 967 O HIS A 68 4.750 -1.250 5.767 1.00 10.00 O ATOM 968 CB HIS A 68 2.928 -1.687 8.298 1.00 10.00 C ATOM 969 CG HIS A 68 1.928 -1.388 9.378 1.00 10.00 C ATOM 970 ND1 HIS A 68 1.778 -2.169 10.504 1.00 10.00 N ATOM 971 CD2 HIS A 68 1.017 -0.393 9.495 1.00 10.00 C ATOM 972 CE1 HIS A 68 0.821 -1.671 11.262 1.00 10.00 C ATOM 973 NE2 HIS A 68 0.343 -0.592 10.671 1.00 10.00 N ATOM 0 H HIS A 68 2.315 -0.533 5.964 1.00 10.00 H new ATOM 0 HA HIS A 68 3.786 0.283 8.420 1.00 10.00 H new ATOM 0 HB2 HIS A 68 2.442 -2.282 7.525 1.00 10.00 H new ATOM 0 HB3 HIS A 68 3.725 -2.300 8.718 1.00 10.00 H new ATOM 0 HD2 HIS A 68 0.852 0.409 8.791 1.00 10.00 H new ATOM 0 HE1 HIS A 68 0.486 -2.077 12.205 1.00 10.00 H new ATOM 0 HE2 HIS A 68 -0.407 -0.002 11.031 1.00 10.00 H new ATOM 982 N THR A 69 6.002 -0.677 7.496 1.00 10.00 N ATOM 983 CA THR A 69 7.218 -1.036 6.772 1.00 10.00 C ATOM 984 C THR A 69 7.479 -2.531 6.843 1.00 10.00 C ATOM 985 O THR A 69 7.530 -3.118 7.921 1.00 10.00 O ATOM 986 CB THR A 69 8.457 -0.288 7.277 1.00 10.00 C ATOM 987 OG1 THR A 69 8.069 0.713 8.231 1.00 10.00 O ATOM 988 CG2 THR A 69 9.194 0.361 6.104 1.00 10.00 C ATOM 0 H THR A 69 6.142 -0.315 8.439 1.00 10.00 H new ATOM 0 HA THR A 69 7.043 -0.739 5.738 1.00 10.00 H new ATOM 0 HB THR A 69 9.127 -0.999 7.762 1.00 10.00 H new ATOM 0 HG1 THR A 69 8.865 1.186 8.551 1.00 10.00 H new ATOM 0 HG21 THR A 69 10.072 0.890 6.474 1.00 10.00 H new ATOM 0 HG22 THR A 69 9.505 -0.409 5.398 1.00 10.00 H new ATOM 0 HG23 THR A 69 8.531 1.066 5.603 1.00 10.00 H new ATOM 996 N CYS A 70 7.627 -3.131 5.681 1.00 10.00 N ATOM 997 CA CYS A 70 7.891 -4.552 5.562 1.00 10.00 C ATOM 998 C CYS A 70 9.394 -4.776 5.403 1.00 10.00 C ATOM 999 O CYS A 70 10.169 -3.815 5.351 1.00 10.00 O ATOM 1000 CB CYS A 70 7.117 -5.126 4.362 1.00 10.00 C ATOM 1001 SG CYS A 70 7.265 -6.934 4.126 1.00 10.00 S ATOM 0 H CYS A 70 7.567 -2.645 4.786 1.00 10.00 H new ATOM 0 HA CYS A 70 7.556 -5.068 6.461 1.00 10.00 H new ATOM 0 HB2 CYS A 70 6.062 -4.877 4.479 1.00 10.00 H new ATOM 0 HB3 CYS A 70 7.464 -4.629 3.456 1.00 10.00 H new ATOM 1006 N ASP A 71 9.796 -6.027 5.322 1.00 10.00 N ATOM 1007 CA ASP A 71 11.180 -6.386 5.057 1.00 10.00 C ATOM 1008 C ASP A 71 11.208 -7.647 4.213 1.00 10.00 C ATOM 1009 O ASP A 71 10.280 -8.442 4.308 1.00 10.00 O ATOM 1010 CB ASP A 71 11.966 -6.597 6.360 1.00 10.00 C ATOM 1011 CG ASP A 71 11.307 -7.568 7.312 1.00 10.00 C ATOM 1012 OD1 ASP A 71 10.333 -7.175 7.987 1.00 10.00 O ATOM 1013 OD2 ASP A 71 11.788 -8.715 7.423 1.00 10.00 O ATOM 0 H ASP A 71 9.174 -6.827 5.438 1.00 10.00 H new ATOM 0 HA ASP A 71 11.658 -5.568 4.519 1.00 10.00 H new ATOM 0 HB2 ASP A 71 12.965 -6.960 6.118 1.00 10.00 H new ATOM 0 HB3 ASP A 71 12.088 -5.636 6.861 1.00 10.00 H new