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= 0.166 USER MOD Set 1.2: A 53 THR OG1 : rot -98:sc= 1.69 USER MOD Set 2.1: A 14 GLN : amide:sc= -1.51! K(o=-0.29!,f=0.23) USER MOD Set 2.2: A 63 TYR OH : rot 21:sc= 1.22 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -110:sc= -0.195 USER MOD Single : A 22 HIS : no HD1:sc= -0.992 K(o=-0.99,f=-0.33) USER MOD Single : A 23 ASN : amide:sc= -5.34! C(o=-5.3!,f=-7!) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0131 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.72 USER MOD Single : A 35 TYR OH : rot 110:sc= -0.755 USER MOD Single : A 36 THR OG1 : rot 49:sc= -1.15! USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= -0.852 X(o=-0.85,f=-0.39) 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 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0.0828 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 5 4.630 6.413 8.021 1.00 10.00 N ATOM 46 CA PRO A 5 4.220 5.018 8.212 1.00 10.00 C ATOM 47 C PRO A 5 5.290 4.009 7.793 1.00 10.00 C ATOM 48 O PRO A 5 5.535 3.026 8.493 1.00 10.00 O ATOM 49 CB PRO A 5 2.975 4.899 7.329 1.00 10.00 C ATOM 50 CG PRO A 5 3.155 5.924 6.267 1.00 10.00 C ATOM 51 CD PRO A 5 3.910 7.059 6.908 1.00 10.00 C ATOM 0 HA PRO A 5 4.042 4.789 9.263 1.00 10.00 H new ATOM 0 HB2 PRO A 5 2.888 3.900 6.902 1.00 10.00 H new ATOM 0 HB3 PRO A 5 2.066 5.081 7.902 1.00 10.00 H new ATOM 0 HG2 PRO A 5 3.708 5.516 5.421 1.00 10.00 H new ATOM 0 HG3 PRO A 5 2.192 6.263 5.885 1.00 10.00 H new ATOM 0 HD2 PRO A 5 4.598 7.530 6.206 1.00 10.00 H new ATOM 0 HD3 PRO A 5 3.236 7.838 7.265 1.00 10.00 H new ATOM 59 N VAL A 6 5.927 4.263 6.656 1.00 10.00 N ATOM 60 CA VAL A 6 6.966 3.378 6.133 1.00 10.00 C ATOM 61 C VAL A 6 7.887 4.134 5.191 1.00 10.00 C ATOM 62 O VAL A 6 7.428 4.698 4.194 1.00 10.00 O ATOM 63 CB VAL A 6 6.384 2.146 5.387 1.00 10.00 C ATOM 64 CG1 VAL A 6 4.959 2.383 4.933 1.00 10.00 C ATOM 65 CG2 VAL A 6 7.240 1.757 4.191 1.00 10.00 C ATOM 0 H VAL A 6 5.742 5.080 6.074 1.00 10.00 H new ATOM 0 HA VAL A 6 7.524 3.017 6.997 1.00 10.00 H new ATOM 0 HB VAL A 6 6.388 1.325 6.104 1.00 10.00 H new ATOM 0 HG11 VAL A 6 4.590 1.497 4.416 1.00 10.00 H new ATOM 0 HG12 VAL A 6 4.330 2.586 5.800 1.00 10.00 H new ATOM 0 HG13 VAL A 6 4.930 3.237 4.256 1.00 10.00 H new ATOM 0 HG21 VAL A 6 6.801 0.891 3.695 1.00 10.00 H new ATOM 0 HG22 VAL A 6 7.287 2.591 3.491 1.00 10.00 H new ATOM 0 HG23 VAL A 6 8.246 1.509 4.529 1.00 10.00 H new ATOM 75 N ALA A 7 9.171 4.196 5.553 1.00 10.00 N ATOM 76 CA ALA A 7 10.234 4.717 4.684 1.00 10.00 C ATOM 77 C ALA A 7 10.117 6.226 4.452 1.00 10.00 C ATOM 78 O ALA A 7 11.074 6.866 4.023 1.00 10.00 O ATOM 79 CB ALA A 7 10.268 3.954 3.362 1.00 10.00 C ATOM 0 H ALA A 7 9.507 3.884 6.464 1.00 10.00 H new ATOM 0 HA ALA A 7 11.180 4.558 5.202 1.00 10.00 H new ATOM 0 HB1 ALA A 7 11.062 4.354 2.731 1.00 10.00 H new ATOM 0 HB2 ALA A 7 10.456 2.898 3.556 1.00 10.00 H new ATOM 0 HB3 ALA A 7 9.310 4.064 2.853 1.00 10.00 H new ATOM 85 N GLU A 8 8.922 6.760 4.695 1.00 10.00 N ATOM 86 CA GLU A 8 8.627 8.198 4.620 1.00 10.00 C ATOM 87 C GLU A 8 8.543 8.691 3.178 1.00 10.00 C ATOM 88 O GLU A 8 7.830 9.645 2.885 1.00 10.00 O ATOM 89 CB GLU A 8 9.643 9.019 5.412 1.00 10.00 C ATOM 90 CG GLU A 8 9.694 8.644 6.879 1.00 10.00 C ATOM 91 CD GLU A 8 10.459 9.650 7.710 1.00 10.00 C ATOM 92 OE1 GLU A 8 9.879 10.701 8.055 1.00 10.00 O ATOM 93 OE2 GLU A 8 11.635 9.391 8.031 1.00 10.00 O ATOM 0 H GLU A 8 8.112 6.198 4.955 1.00 10.00 H new ATOM 0 HA GLU A 8 7.646 8.341 5.074 1.00 10.00 H new ATOM 0 HB2 GLU A 8 10.632 8.884 4.974 1.00 10.00 H new ATOM 0 HB3 GLU A 8 9.396 10.077 5.322 1.00 10.00 H new ATOM 0 HG2 GLU A 8 8.678 8.558 7.264 1.00 10.00 H new ATOM 0 HG3 GLU A 8 10.158 7.663 6.984 1.00 10.00 H new ATOM 100 N CYS A 9 9.262 8.033 2.283 1.00 10.00 N ATOM 101 CA CYS A 9 9.307 8.444 0.888 1.00 10.00 C ATOM 102 C CYS A 9 8.170 7.826 0.074 1.00 10.00 C ATOM 103 O CYS A 9 7.965 8.192 -1.079 1.00 10.00 O ATOM 104 CB CYS A 9 10.638 8.039 0.267 1.00 10.00 C ATOM 105 SG CYS A 9 12.110 8.524 1.221 1.00 10.00 S ATOM 0 H CYS A 9 9.824 7.210 2.498 1.00 10.00 H new ATOM 0 HA CYS A 9 9.194 9.528 0.867 1.00 10.00 H new ATOM 0 HB2 CYS A 9 10.647 6.957 0.138 1.00 10.00 H new ATOM 0 HB3 CYS A 9 10.707 8.479 -0.728 1.00 10.00 H new ATOM 110 N VAL A 10 7.453 6.873 0.655 1.00 10.00 N ATOM 111 CA VAL A 10 6.358 6.221 -0.060 1.00 10.00 C ATOM 112 C VAL A 10 5.046 6.913 0.308 1.00 10.00 C ATOM 113 O VAL A 10 4.803 7.204 1.480 1.00 10.00 O ATOM 114 CB VAL A 10 6.288 4.684 0.219 1.00 10.00 C ATOM 115 CG1 VAL A 10 7.418 4.241 1.120 1.00 10.00 C ATOM 116 CG2 VAL A 10 4.951 4.255 0.809 1.00 10.00 C ATOM 0 H VAL A 10 7.605 6.536 1.606 1.00 10.00 H new ATOM 0 HA VAL A 10 6.539 6.320 -1.130 1.00 10.00 H new ATOM 0 HB VAL A 10 6.391 4.193 -0.749 1.00 10.00 H new ATOM 0 HG11 VAL A 10 7.343 3.168 1.296 1.00 10.00 H new ATOM 0 HG12 VAL A 10 8.372 4.465 0.644 1.00 10.00 H new ATOM 0 HG13 VAL A 10 7.354 4.770 2.071 1.00 10.00 H new ATOM 0 HG21 VAL A 10 4.958 3.179 0.982 1.00 10.00 H new ATOM 0 HG22 VAL A 10 4.787 4.774 1.754 1.00 10.00 H new ATOM 0 HG23 VAL A 10 4.150 4.505 0.114 1.00 10.00 H new ATOM 126 N GLU A 11 4.219 7.193 -0.688 1.00 10.00 N ATOM 127 CA GLU A 11 2.992 7.945 -0.474 1.00 10.00 C ATOM 128 C GLU A 11 1.832 7.302 -1.223 1.00 10.00 C ATOM 129 O GLU A 11 1.904 7.129 -2.437 1.00 10.00 O ATOM 130 CB GLU A 11 3.190 9.392 -0.944 1.00 10.00 C ATOM 131 CG GLU A 11 1.945 10.259 -0.859 1.00 10.00 C ATOM 132 CD GLU A 11 2.209 11.681 -1.312 1.00 10.00 C ATOM 133 OE1 GLU A 11 2.593 12.516 -0.471 1.00 10.00 O ATOM 134 OE2 GLU A 11 2.045 11.967 -2.517 1.00 10.00 O ATOM 0 H GLU A 11 4.376 6.910 -1.655 1.00 10.00 H new ATOM 0 HA GLU A 11 2.755 7.940 0.590 1.00 10.00 H new ATOM 0 HB2 GLU A 11 3.978 9.850 -0.346 1.00 10.00 H new ATOM 0 HB3 GLU A 11 3.539 9.381 -1.976 1.00 10.00 H new ATOM 0 HG2 GLU A 11 1.158 9.823 -1.474 1.00 10.00 H new ATOM 0 HG3 GLU A 11 1.579 10.268 0.168 1.00 10.00 H new ATOM 141 N TYR A 12 0.779 6.917 -0.507 1.00 10.00 N ATOM 142 CA TYR A 12 -0.381 6.322 -1.158 1.00 10.00 C ATOM 143 C TYR A 12 -1.510 7.318 -1.398 1.00 10.00 C ATOM 144 O TYR A 12 -1.561 8.394 -0.797 1.00 10.00 O ATOM 145 CB TYR A 12 -0.915 5.084 -0.409 1.00 10.00 C ATOM 146 CG TYR A 12 -1.396 5.282 1.024 1.00 10.00 C ATOM 147 CD1 TYR A 12 -1.741 6.526 1.543 1.00 10.00 C ATOM 148 CD2 TYR A 12 -1.502 4.183 1.863 1.00 10.00 C ATOM 149 CE1 TYR A 12 -2.173 6.660 2.852 1.00 10.00 C ATOM 150 CE2 TYR A 12 -1.928 4.306 3.162 1.00 10.00 C ATOM 151 CZ TYR A 12 -2.261 5.545 3.658 1.00 10.00 C ATOM 152 OH TYR A 12 -2.685 5.669 4.961 1.00 10.00 O ATOM 0 H TYR A 12 0.706 7.005 0.507 1.00 10.00 H new ATOM 0 HA TYR A 12 -0.016 5.997 -2.132 1.00 10.00 H new ATOM 0 HB2 TYR A 12 -1.742 4.672 -0.987 1.00 10.00 H new ATOM 0 HB3 TYR A 12 -0.127 4.331 -0.398 1.00 10.00 H new ATOM 0 HD1 TYR A 12 -1.671 7.402 0.915 1.00 10.00 H new ATOM 0 HD2 TYR A 12 -1.243 3.205 1.485 1.00 10.00 H new ATOM 0 HE1 TYR A 12 -2.439 7.632 3.239 1.00 10.00 H new ATOM 0 HE2 TYR A 12 -2.002 3.432 3.793 1.00 10.00 H new ATOM 0 HH TYR A 12 -2.690 4.787 5.389 1.00 10.00 H new ATOM 162 N PHE A 13 -2.386 6.934 -2.303 1.00 10.00 N ATOM 163 CA PHE A 13 -3.626 7.634 -2.575 1.00 10.00 C ATOM 164 C PHE A 13 -4.651 6.588 -2.997 1.00 10.00 C ATOM 165 O PHE A 13 -4.273 5.506 -3.439 1.00 10.00 O ATOM 166 CB PHE A 13 -3.416 8.684 -3.679 1.00 10.00 C ATOM 167 CG PHE A 13 -4.626 9.525 -3.975 1.00 10.00 C ATOM 168 CD1 PHE A 13 -4.992 10.553 -3.124 1.00 10.00 C ATOM 169 CD2 PHE A 13 -5.395 9.286 -5.102 1.00 10.00 C ATOM 170 CE1 PHE A 13 -6.103 11.328 -3.388 1.00 10.00 C ATOM 171 CE2 PHE A 13 -6.509 10.058 -5.372 1.00 10.00 C ATOM 172 CZ PHE A 13 -6.862 11.076 -4.534 1.00 10.00 C ATOM 0 H PHE A 13 -2.253 6.107 -2.884 1.00 10.00 H new ATOM 0 HA PHE A 13 -3.976 8.167 -1.691 1.00 10.00 H new ATOM 0 HB2 PHE A 13 -2.595 9.340 -3.388 1.00 10.00 H new ATOM 0 HB3 PHE A 13 -3.109 8.176 -4.593 1.00 10.00 H new ATOM 0 HD1 PHE A 13 -4.401 10.751 -2.242 1.00 10.00 H new ATOM 0 HD2 PHE A 13 -5.121 8.488 -5.777 1.00 10.00 H new ATOM 0 HE1 PHE A 13 -6.384 12.124 -2.714 1.00 10.00 H new ATOM 0 HE2 PHE A 13 -7.103 9.855 -6.251 1.00 10.00 H new ATOM 0 HZ PHE A 13 -7.726 11.685 -4.756 1.00 10.00 H new ATOM 182 N GLN A 14 -5.929 6.871 -2.826 1.00 10.00 N ATOM 183 CA GLN A 14 -6.953 5.919 -3.231 1.00 10.00 C ATOM 184 C GLN A 14 -7.719 6.438 -4.444 1.00 10.00 C ATOM 185 O GLN A 14 -8.253 7.547 -4.426 1.00 10.00 O ATOM 186 CB GLN A 14 -7.913 5.583 -2.071 1.00 10.00 C ATOM 187 CG GLN A 14 -8.817 6.718 -1.602 1.00 10.00 C ATOM 188 CD GLN A 14 -8.070 7.865 -0.952 1.00 10.00 C ATOM 189 OE1 GLN A 14 -7.806 7.849 0.247 1.00 10.00 O ATOM 190 NE2 GLN A 14 -7.750 8.880 -1.737 1.00 10.00 N ATOM 0 H GLN A 14 -6.281 7.736 -2.417 1.00 10.00 H new ATOM 0 HA GLN A 14 -6.451 4.993 -3.511 1.00 10.00 H new ATOM 0 HB2 GLN A 14 -8.542 4.747 -2.377 1.00 10.00 H new ATOM 0 HB3 GLN A 14 -7.320 5.243 -1.222 1.00 10.00 H new ATOM 0 HG2 GLN A 14 -9.378 7.099 -2.455 1.00 10.00 H new ATOM 0 HG3 GLN A 14 -9.544 6.322 -0.893 1.00 10.00 H new ATOM 0 HE21 GLN A 14 -7.988 8.853 -2.728 1.00 10.00 H new ATOM 0 HE22 GLN A 14 -7.265 9.690 -1.351 1.00 10.00 H new ATOM 199 N SER A 15 -7.758 5.640 -5.500 1.00 10.00 N ATOM 200 CA SER A 15 -8.478 6.014 -6.704 1.00 10.00 C ATOM 201 C SER A 15 -9.270 4.825 -7.236 1.00 10.00 C ATOM 202 O SER A 15 -8.846 4.154 -8.174 1.00 10.00 O ATOM 203 CB SER A 15 -7.511 6.542 -7.770 1.00 10.00 C ATOM 204 OG SER A 15 -8.211 7.110 -8.867 1.00 10.00 O ATOM 0 H SER A 15 -7.299 4.730 -5.546 1.00 10.00 H new ATOM 0 HA SER A 15 -9.177 6.812 -6.456 1.00 10.00 H new ATOM 0 HB2 SER A 15 -6.854 7.291 -7.328 1.00 10.00 H new ATOM 0 HB3 SER A 15 -6.876 5.729 -8.123 1.00 10.00 H new ATOM 0 HG SER A 15 -7.569 7.439 -9.530 1.00 10.00 H new ATOM 210 N TRP A 16 -10.398 4.555 -6.580 1.00 10.00 N ATOM 211 CA TRP A 16 -11.330 3.501 -6.985 1.00 10.00 C ATOM 212 C TRP A 16 -10.646 2.132 -7.081 1.00 10.00 C ATOM 213 O TRP A 16 -10.179 1.734 -8.148 1.00 10.00 O ATOM 214 CB TRP A 16 -11.999 3.862 -8.316 1.00 10.00 C ATOM 215 CG TRP A 16 -13.170 2.992 -8.660 1.00 10.00 C ATOM 216 CD1 TRP A 16 -13.198 1.977 -9.569 1.00 10.00 C ATOM 217 CD2 TRP A 16 -14.483 3.060 -8.093 1.00 10.00 C ATOM 218 NE1 TRP A 16 -14.448 1.410 -9.608 1.00 10.00 N ATOM 219 CE2 TRP A 16 -15.256 2.061 -8.712 1.00 10.00 C ATOM 220 CE3 TRP A 16 -15.081 3.868 -7.125 1.00 10.00 C ATOM 221 CZ2 TRP A 16 -16.596 1.850 -8.392 1.00 10.00 C ATOM 222 CZ3 TRP A 16 -16.411 3.661 -6.811 1.00 10.00 C ATOM 223 CH2 TRP A 16 -17.156 2.659 -7.441 1.00 10.00 C ATOM 0 H TRP A 16 -10.694 5.064 -5.747 1.00 10.00 H new ATOM 0 HA TRP A 16 -12.094 3.427 -6.211 1.00 10.00 H new ATOM 0 HB2 TRP A 16 -12.329 4.900 -8.276 1.00 10.00 H new ATOM 0 HB3 TRP A 16 -11.260 3.793 -9.114 1.00 10.00 H new ATOM 0 HD1 TRP A 16 -12.358 1.664 -10.172 1.00 10.00 H new ATOM 0 HE1 TRP A 16 -14.729 0.632 -10.205 1.00 10.00 H new ATOM 0 HE3 TRP A 16 -14.514 4.642 -6.629 1.00 10.00 H new ATOM 0 HZ2 TRP A 16 -17.172 1.076 -8.877 1.00 10.00 H new ATOM 0 HZ3 TRP A 16 -16.883 4.284 -6.066 1.00 10.00 H new ATOM 0 HH2 TRP A 16 -18.193 2.521 -7.172 1.00 10.00 H new ATOM 234 N ARG A 17 -10.588 1.427 -5.949 1.00 10.00 N ATOM 235 CA ARG A 17 -10.042 0.060 -5.883 1.00 10.00 C ATOM 236 C ARG A 17 -8.535 0.024 -6.147 1.00 10.00 C ATOM 237 O ARG A 17 -7.966 -1.045 -6.354 1.00 10.00 O ATOM 238 CB ARG A 17 -10.753 -0.861 -6.882 1.00 10.00 C ATOM 239 CG ARG A 17 -12.250 -0.982 -6.659 1.00 10.00 C ATOM 240 CD ARG A 17 -12.888 -1.862 -7.724 1.00 10.00 C ATOM 241 NE ARG A 17 -12.627 -1.362 -9.076 1.00 10.00 N ATOM 242 CZ ARG A 17 -12.411 -2.149 -10.133 1.00 10.00 C ATOM 243 NH1 ARG A 17 -12.409 -3.468 -9.988 1.00 10.00 N ATOM 244 NH2 ARG A 17 -12.189 -1.621 -11.334 1.00 10.00 N ATOM 0 H ARG A 17 -10.916 1.782 -5.051 1.00 10.00 H new ATOM 0 HA ARG A 17 -10.218 -0.295 -4.868 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -10.576 -0.489 -7.891 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -10.307 -1.854 -6.825 1.00 10.00 H new ATOM 0 HG2 ARG A 17 -12.442 -1.402 -5.672 1.00 10.00 H new ATOM 0 HG3 ARG A 17 -12.706 0.008 -6.678 1.00 10.00 H new ATOM 0 HD2 ARG A 17 -12.504 -2.878 -7.633 1.00 10.00 H new ATOM 0 HD3 ARG A 17 -13.964 -1.911 -7.557 1.00 10.00 H new ATOM 0 HE ARG A 17 -12.609 -0.352 -9.219 1.00 10.00 H new ATOM 0 HH11 ARG A 17 -12.572 -3.880 -9.069 1.00 10.00 H new ATOM 0 HH12 ARG A 17 -12.244 -4.070 -10.795 1.00 10.00 H new ATOM 0 HH21 ARG A 17 -12.183 -0.608 -11.453 1.00 10.00 H new ATOM 0 HH22 ARG A 17 -12.025 -2.229 -12.136 1.00 10.00 H new ATOM 258 N TYR A 18 -7.890 1.179 -6.105 1.00 10.00 N ATOM 259 CA TYR A 18 -6.474 1.275 -6.414 1.00 10.00 C ATOM 260 C TYR A 18 -5.805 2.224 -5.437 1.00 10.00 C ATOM 261 O TYR A 18 -5.898 3.441 -5.586 1.00 10.00 O ATOM 262 CB TYR A 18 -6.289 1.787 -7.846 1.00 10.00 C ATOM 263 CG TYR A 18 -5.032 1.306 -8.555 1.00 10.00 C ATOM 264 CD1 TYR A 18 -3.786 1.496 -7.965 1.00 10.00 C ATOM 265 CD2 TYR A 18 -5.074 0.674 -9.798 1.00 10.00 C ATOM 266 CE1 TYR A 18 -2.628 1.076 -8.586 1.00 10.00 C ATOM 267 CE2 TYR A 18 -3.921 0.257 -10.421 1.00 10.00 C ATOM 268 CZ TYR A 18 -2.766 0.392 -9.887 1.00 10.00 C ATOM 269 OH TYR A 18 -1.546 0.037 -10.439 1.00 10.00 O ATOM 0 H TYR A 18 -8.328 2.067 -5.859 1.00 10.00 H new ATOM 0 HA TYR A 18 -6.018 0.289 -6.328 1.00 10.00 H new ATOM 0 HB2 TYR A 18 -7.155 1.487 -8.436 1.00 10.00 H new ATOM 0 HB3 TYR A 18 -6.279 2.877 -7.825 1.00 10.00 H new ATOM 0 HD1 TYR A 18 -3.724 1.982 -7.002 1.00 10.00 H new ATOM 0 HD2 TYR A 18 -6.027 0.510 -10.279 1.00 10.00 H new ATOM 0 HE1 TYR A 18 -1.659 1.241 -8.138 1.00 10.00 H new ATOM 0 HE2 TYR A 18 -3.993 -0.201 -11.396 1.00 10.00 H new ATOM 0 HH TYR A 18 -1.694 -0.413 -11.297 1.00 10.00 H new ATOM 279 N THR A 19 -5.213 1.670 -4.402 1.00 10.00 N ATOM 280 CA THR A 19 -4.388 2.442 -3.506 1.00 10.00 C ATOM 281 C THR A 19 -2.958 2.482 -4.032 1.00 10.00 C ATOM 282 O THR A 19 -2.213 1.505 -3.926 1.00 10.00 O ATOM 283 CB THR A 19 -4.469 1.868 -2.077 1.00 10.00 C ATOM 284 OG1 THR A 19 -5.725 2.246 -1.504 1.00 10.00 O ATOM 285 CG2 THR A 19 -3.334 2.350 -1.182 1.00 10.00 C ATOM 0 H THR A 19 -5.290 0.682 -4.161 1.00 10.00 H new ATOM 0 HA THR A 19 -4.753 3.468 -3.460 1.00 10.00 H new ATOM 0 HB THR A 19 -4.378 0.784 -2.146 1.00 10.00 H new ATOM 0 HG1 THR A 19 -5.576 2.904 -0.794 1.00 10.00 H new ATOM 0 HG21 THR A 19 -3.443 1.914 -0.189 1.00 10.00 H new ATOM 0 HG22 THR A 19 -2.379 2.045 -1.609 1.00 10.00 H new ATOM 0 HG23 THR A 19 -3.367 3.437 -1.106 1.00 10.00 H new ATOM 293 N ASP A 20 -2.626 3.600 -4.668 1.00 10.00 N ATOM 294 CA ASP A 20 -1.308 3.813 -5.252 1.00 10.00 C ATOM 295 C ASP A 20 -0.310 4.307 -4.225 1.00 10.00 C ATOM 296 O ASP A 20 -0.406 5.429 -3.748 1.00 10.00 O ATOM 297 CB ASP A 20 -1.364 4.825 -6.405 1.00 10.00 C ATOM 298 CG ASP A 20 -2.144 6.094 -6.088 1.00 10.00 C ATOM 299 OD1 ASP A 20 -3.382 6.090 -6.245 1.00 10.00 O ATOM 300 OD2 ASP A 20 -1.516 7.106 -5.708 1.00 10.00 O ATOM 0 H ASP A 20 -3.265 4.385 -4.793 1.00 10.00 H new ATOM 0 HA ASP A 20 -0.982 2.844 -5.630 1.00 10.00 H new ATOM 0 HB2 ASP A 20 -0.346 5.098 -6.683 1.00 10.00 H new ATOM 0 HB3 ASP A 20 -1.813 4.344 -7.274 1.00 10.00 H new ATOM 305 N VAL A 21 0.661 3.480 -3.886 1.00 10.00 N ATOM 306 CA VAL A 21 1.752 3.944 -3.053 1.00 10.00 C ATOM 307 C VAL A 21 2.960 4.202 -3.927 1.00 10.00 C ATOM 308 O VAL A 21 3.564 3.290 -4.491 1.00 10.00 O ATOM 309 CB VAL A 21 2.070 3.011 -1.841 1.00 10.00 C ATOM 310 CG1 VAL A 21 1.210 1.761 -1.850 1.00 10.00 C ATOM 311 CG2 VAL A 21 3.546 2.646 -1.744 1.00 10.00 C ATOM 0 H VAL A 21 0.717 2.502 -4.169 1.00 10.00 H new ATOM 0 HA VAL A 21 1.441 4.877 -2.583 1.00 10.00 H new ATOM 0 HB VAL A 21 1.824 3.589 -0.950 1.00 10.00 H new ATOM 0 HG11 VAL A 21 1.463 1.139 -0.991 1.00 10.00 H new ATOM 0 HG12 VAL A 21 0.158 2.043 -1.798 1.00 10.00 H new ATOM 0 HG13 VAL A 21 1.391 1.202 -2.768 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.704 1.997 -0.883 1.00 10.00 H new ATOM 0 HG22 VAL A 21 3.853 2.126 -2.652 1.00 10.00 H new ATOM 0 HG23 VAL A 21 4.138 3.554 -1.628 1.00 10.00 H new ATOM 321 N HIS A 22 3.226 5.480 -4.116 1.00 10.00 N ATOM 322 CA HIS A 22 4.353 5.924 -4.905 1.00 10.00 C ATOM 323 C HIS A 22 5.528 6.267 -4.009 1.00 10.00 C ATOM 324 O HIS A 22 5.471 7.217 -3.231 1.00 10.00 O ATOM 325 CB HIS A 22 3.978 7.126 -5.796 1.00 10.00 C ATOM 326 CG HIS A 22 2.791 7.930 -5.337 1.00 10.00 C ATOM 327 ND1 HIS A 22 2.892 9.159 -4.721 1.00 10.00 N ATOM 328 CD2 HIS A 22 1.463 7.679 -5.445 1.00 10.00 C ATOM 329 CE1 HIS A 22 1.680 9.625 -4.471 1.00 10.00 C ATOM 330 NE2 HIS A 22 0.799 8.743 -4.903 1.00 10.00 N ATOM 0 H HIS A 22 2.666 6.238 -3.726 1.00 10.00 H new ATOM 0 HA HIS A 22 4.644 5.104 -5.561 1.00 10.00 H new ATOM 0 HB2 HIS A 22 4.840 7.790 -5.862 1.00 10.00 H new ATOM 0 HB3 HIS A 22 3.779 6.761 -6.804 1.00 10.00 H new ATOM 0 HD2 HIS A 22 1.012 6.799 -5.880 1.00 10.00 H new ATOM 0 HE1 HIS A 22 1.451 10.567 -3.995 1.00 10.00 H new ATOM 0 HE2 HIS A 22 -0.215 8.840 -4.842 1.00 10.00 H new ATOM 339 N ASN A 23 6.577 5.466 -4.100 1.00 10.00 N ATOM 340 CA ASN A 23 7.783 5.712 -3.333 1.00 10.00 C ATOM 341 C ASN A 23 8.639 6.782 -4.019 1.00 10.00 C ATOM 342 O ASN A 23 8.450 7.066 -5.194 1.00 10.00 O ATOM 343 CB ASN A 23 8.570 4.406 -3.160 1.00 10.00 C ATOM 344 CG ASN A 23 9.949 4.610 -2.557 1.00 10.00 C ATOM 345 OD1 ASN A 23 10.926 4.846 -3.267 1.00 10.00 O ATOM 346 ND2 ASN A 23 10.037 4.522 -1.240 1.00 10.00 N ATOM 0 H ASN A 23 6.616 4.640 -4.698 1.00 10.00 H new ATOM 0 HA ASN A 23 7.509 6.081 -2.345 1.00 10.00 H new ATOM 0 HB2 ASN A 23 8.000 3.728 -2.525 1.00 10.00 H new ATOM 0 HB3 ASN A 23 8.674 3.921 -4.131 1.00 10.00 H new ATOM 0 HD21 ASN A 23 10.938 4.651 -0.779 1.00 10.00 H new ATOM 0 HD22 ASN A 23 9.204 4.325 -0.685 1.00 10.00 H new ATOM 353 N GLY A 24 9.537 7.404 -3.276 1.00 10.00 N ATOM 354 CA GLY A 24 10.477 8.333 -3.875 1.00 10.00 C ATOM 355 C GLY A 24 11.747 8.452 -3.058 1.00 10.00 C ATOM 356 O GLY A 24 12.371 9.511 -3.006 1.00 10.00 O ATOM 0 H GLY A 24 9.635 7.285 -2.268 1.00 10.00 H new ATOM 0 HA2 GLY A 24 10.723 8.001 -4.884 1.00 10.00 H new ATOM 0 HA3 GLY A 24 10.010 9.314 -3.967 1.00 10.00 H new ATOM 360 N CYS A 25 12.124 7.356 -2.407 1.00 10.00 N ATOM 361 CA CYS A 25 13.307 7.329 -1.552 1.00 10.00 C ATOM 362 C CYS A 25 14.563 7.101 -2.369 1.00 10.00 C ATOM 363 O CYS A 25 15.667 7.357 -1.897 1.00 10.00 O ATOM 364 CB CYS A 25 13.183 6.236 -0.501 1.00 10.00 C ATOM 365 SG CYS A 25 13.247 6.840 1.225 1.00 10.00 S ATOM 0 H CYS A 25 11.624 6.469 -2.456 1.00 10.00 H new ATOM 0 HA CYS A 25 13.379 8.298 -1.058 1.00 10.00 H new ATOM 0 HB2 CYS A 25 12.243 5.707 -0.654 1.00 10.00 H new ATOM 0 HB3 CYS A 25 13.984 5.512 -0.650 1.00 10.00 H new ATOM 370 N ALA A 26 14.355 6.596 -3.585 1.00 10.00 N ATOM 371 CA ALA A 26 15.425 6.274 -4.540 1.00 10.00 C ATOM 372 C ALA A 26 15.964 4.872 -4.305 1.00 10.00 C ATOM 373 O ALA A 26 16.752 4.365 -5.097 1.00 10.00 O ATOM 374 CB ALA A 26 16.553 7.292 -4.521 1.00 10.00 C ATOM 0 H ALA A 26 13.422 6.394 -3.944 1.00 10.00 H new ATOM 0 HA ALA A 26 14.977 6.314 -5.533 1.00 10.00 H new ATOM 0 HB1 ALA A 26 17.315 7.004 -5.245 1.00 10.00 H new ATOM 0 HB2 ALA A 26 16.160 8.275 -4.779 1.00 10.00 H new ATOM 0 HB3 ALA A 26 16.994 7.328 -3.525 1.00 10.00 H new ATOM 380 N ASP A 27 15.536 4.248 -3.218 1.00 10.00 N ATOM 381 CA ASP A 27 15.905 2.872 -2.939 1.00 10.00 C ATOM 382 C ASP A 27 14.666 2.011 -2.726 1.00 10.00 C ATOM 383 O ASP A 27 13.587 2.515 -2.396 1.00 10.00 O ATOM 384 CB ASP A 27 16.834 2.781 -1.721 1.00 10.00 C ATOM 385 CG ASP A 27 16.149 3.057 -0.397 1.00 10.00 C ATOM 386 OD1 ASP A 27 15.277 3.958 -0.362 1.00 10.00 O ATOM 387 OD2 ASP A 27 16.461 2.380 0.602 1.00 10.00 O ATOM 0 H ASP A 27 14.932 4.675 -2.515 1.00 10.00 H new ATOM 0 HA ASP A 27 16.446 2.493 -3.807 1.00 10.00 H new ATOM 0 HB2 ASP A 27 17.276 1.785 -1.688 1.00 10.00 H new ATOM 0 HB3 ASP A 27 17.653 3.489 -1.849 1.00 10.00 H new ATOM 392 N ALA A 28 14.824 0.723 -2.975 1.00 10.00 N ATOM 393 CA ALA A 28 13.738 -0.238 -2.828 1.00 10.00 C ATOM 394 C ALA A 28 13.376 -0.440 -1.361 1.00 10.00 C ATOM 395 O ALA A 28 14.226 -0.814 -0.548 1.00 10.00 O ATOM 396 CB ALA A 28 14.117 -1.571 -3.466 1.00 10.00 C ATOM 0 H ALA A 28 15.705 0.312 -3.284 1.00 10.00 H new ATOM 0 HA ALA A 28 12.864 0.163 -3.341 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.296 -2.278 -3.348 1.00 10.00 H new ATOM 0 HB2 ALA A 28 14.318 -1.422 -4.527 1.00 10.00 H new ATOM 0 HB3 ALA A 28 15.009 -1.967 -2.980 1.00 10.00 H new ATOM 402 N VAL A 29 12.115 -0.207 -1.025 1.00 10.00 N ATOM 403 CA VAL A 29 11.652 -0.402 0.344 1.00 10.00 C ATOM 404 C VAL A 29 10.449 -1.321 0.394 1.00 10.00 C ATOM 405 O VAL A 29 9.556 -1.236 -0.435 1.00 10.00 O ATOM 406 CB VAL A 29 11.296 0.921 1.064 1.00 10.00 C ATOM 407 CG1 VAL A 29 12.520 1.806 1.216 1.00 10.00 C ATOM 408 CG2 VAL A 29 10.194 1.666 0.330 1.00 10.00 C ATOM 0 H VAL A 29 11.398 0.115 -1.675 1.00 10.00 H new ATOM 0 HA VAL A 29 12.493 -0.856 0.868 1.00 10.00 H new ATOM 0 HB VAL A 29 10.931 0.665 2.059 1.00 10.00 H new ATOM 0 HG11 VAL A 29 12.241 2.729 1.725 1.00 10.00 H new ATOM 0 HG12 VAL A 29 13.277 1.283 1.801 1.00 10.00 H new ATOM 0 HG13 VAL A 29 12.923 2.043 0.231 1.00 10.00 H new ATOM 0 HG21 VAL A 29 9.965 2.591 0.859 1.00 10.00 H new ATOM 0 HG22 VAL A 29 10.524 1.899 -0.682 1.00 10.00 H new ATOM 0 HG23 VAL A 29 9.301 1.043 0.286 1.00 10.00 H new ATOM 418 N SER A 30 10.424 -2.188 1.379 1.00 10.00 N ATOM 419 CA SER A 30 9.321 -3.107 1.550 1.00 10.00 C ATOM 420 C SER A 30 8.260 -2.466 2.408 1.00 10.00 C ATOM 421 O SER A 30 8.514 -2.062 3.535 1.00 10.00 O ATOM 422 CB SER A 30 9.823 -4.400 2.176 1.00 10.00 C ATOM 423 OG SER A 30 10.978 -4.874 1.499 1.00 10.00 O ATOM 0 H SER A 30 11.160 -2.277 2.079 1.00 10.00 H new ATOM 0 HA SER A 30 8.884 -3.344 0.580 1.00 10.00 H new ATOM 0 HB2 SER A 30 10.055 -4.234 3.228 1.00 10.00 H new ATOM 0 HB3 SER A 30 9.038 -5.156 2.139 1.00 10.00 H new ATOM 0 HG SER A 30 11.285 -5.705 1.918 1.00 10.00 H new ATOM 429 N VAL A 31 7.082 -2.327 1.839 1.00 10.00 N ATOM 430 CA VAL A 31 5.977 -1.720 2.531 1.00 10.00 C ATOM 431 C VAL A 31 4.849 -2.723 2.717 1.00 10.00 C ATOM 432 O VAL A 31 4.843 -3.782 2.116 1.00 10.00 O ATOM 433 CB VAL A 31 5.465 -0.466 1.763 1.00 10.00 C ATOM 434 CG1 VAL A 31 6.619 0.279 1.090 1.00 10.00 C ATOM 435 CG2 VAL A 31 4.389 -0.823 0.731 1.00 10.00 C ATOM 0 H VAL A 31 6.869 -2.631 0.889 1.00 10.00 H new ATOM 0 HA VAL A 31 6.325 -1.402 3.513 1.00 10.00 H new ATOM 0 HB VAL A 31 5.010 0.192 2.503 1.00 10.00 H new ATOM 0 HG11 VAL A 31 6.231 1.150 0.562 1.00 10.00 H new ATOM 0 HG12 VAL A 31 7.334 0.603 1.847 1.00 10.00 H new ATOM 0 HG13 VAL A 31 7.116 -0.384 0.381 1.00 10.00 H new ATOM 0 HG21 VAL A 31 4.061 0.082 0.219 1.00 10.00 H new ATOM 0 HG22 VAL A 31 4.801 -1.522 0.003 1.00 10.00 H new ATOM 0 HG23 VAL A 31 3.539 -1.283 1.236 1.00 10.00 H new ATOM 445 N THR A 32 3.929 -2.386 3.584 1.00 10.00 N ATOM 446 CA THR A 32 2.757 -3.204 3.864 1.00 10.00 C ATOM 447 C THR A 32 1.585 -2.293 4.240 1.00 10.00 C ATOM 448 O THR A 32 1.803 -1.151 4.631 1.00 10.00 O ATOM 449 CB THR A 32 3.057 -4.235 4.992 1.00 10.00 C ATOM 450 OG1 THR A 32 1.860 -4.639 5.650 1.00 10.00 O ATOM 451 CG2 THR A 32 4.027 -3.684 6.022 1.00 10.00 C ATOM 0 H THR A 32 3.965 -1.524 4.128 1.00 10.00 H new ATOM 0 HA THR A 32 2.491 -3.771 2.972 1.00 10.00 H new ATOM 0 HB THR A 32 3.515 -5.097 4.508 1.00 10.00 H new ATOM 0 HG1 THR A 32 2.076 -5.287 6.352 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.208 -4.436 6.790 1.00 10.00 H new ATOM 0 HG22 THR A 32 4.968 -3.429 5.535 1.00 10.00 H new ATOM 0 HG23 THR A 32 3.602 -2.791 6.481 1.00 10.00 H new ATOM 459 N VAL A 33 0.353 -2.777 4.100 1.00 10.00 N ATOM 460 CA VAL A 33 -0.818 -1.930 4.297 1.00 10.00 C ATOM 461 C VAL A 33 -1.876 -2.622 5.128 1.00 10.00 C ATOM 462 O VAL A 33 -2.162 -3.802 4.944 1.00 10.00 O ATOM 463 CB VAL A 33 -1.472 -1.504 2.971 1.00 10.00 C ATOM 464 CG1 VAL A 33 -1.247 -0.031 2.706 1.00 10.00 C ATOM 465 CG2 VAL A 33 -0.943 -2.337 1.826 1.00 10.00 C ATOM 0 H VAL A 33 0.142 -3.744 3.853 1.00 10.00 H new ATOM 0 HA VAL A 33 -0.445 -1.047 4.816 1.00 10.00 H new ATOM 0 HB VAL A 33 -2.546 -1.673 3.053 1.00 10.00 H new ATOM 0 HG11 VAL A 33 -1.719 0.245 1.763 1.00 10.00 H new ATOM 0 HG12 VAL A 33 -1.683 0.555 3.515 1.00 10.00 H new ATOM 0 HG13 VAL A 33 -0.177 0.169 2.649 1.00 10.00 H new ATOM 0 HG21 VAL A 33 -1.417 -2.021 0.897 1.00 10.00 H new ATOM 0 HG22 VAL A 33 0.136 -2.203 1.747 1.00 10.00 H new ATOM 0 HG23 VAL A 33 -1.166 -3.388 2.008 1.00 10.00 H new ATOM 475 N GLU A 34 -2.458 -1.863 6.027 1.00 10.00 N ATOM 476 CA GLU A 34 -3.536 -2.337 6.854 1.00 10.00 C ATOM 477 C GLU A 34 -4.848 -1.819 6.296 1.00 10.00 C ATOM 478 O GLU A 34 -4.994 -0.616 6.075 1.00 10.00 O ATOM 479 CB GLU A 34 -3.337 -1.833 8.277 1.00 10.00 C ATOM 480 CG GLU A 34 -4.449 -2.247 9.233 1.00 10.00 C ATOM 481 CD GLU A 34 -4.582 -3.752 9.381 1.00 10.00 C ATOM 482 OE1 GLU A 34 -4.934 -4.415 8.379 1.00 10.00 O ATOM 483 OE2 GLU A 34 -4.318 -4.279 10.486 1.00 10.00 O ATOM 0 H GLU A 34 -2.193 -0.894 6.204 1.00 10.00 H new ATOM 0 HA GLU A 34 -3.552 -3.427 6.863 1.00 10.00 H new ATOM 0 HB2 GLU A 34 -2.386 -2.207 8.656 1.00 10.00 H new ATOM 0 HB3 GLU A 34 -3.269 -0.745 8.262 1.00 10.00 H new ATOM 0 HG2 GLU A 34 -4.259 -1.808 10.212 1.00 10.00 H new ATOM 0 HG3 GLU A 34 -5.395 -1.838 8.878 1.00 10.00 H new ATOM 490 N TYR A 35 -5.788 -2.711 6.037 1.00 10.00 N ATOM 491 CA TYR A 35 -7.086 -2.284 5.542 1.00 10.00 C ATOM 492 C TYR A 35 -8.064 -2.139 6.687 1.00 10.00 C ATOM 493 O TYR A 35 -7.820 -2.618 7.791 1.00 10.00 O ATOM 494 CB TYR A 35 -7.665 -3.250 4.499 1.00 10.00 C ATOM 495 CG TYR A 35 -6.730 -3.535 3.356 1.00 10.00 C ATOM 496 CD1 TYR A 35 -6.730 -2.717 2.241 1.00 10.00 C ATOM 497 CD2 TYR A 35 -5.851 -4.608 3.387 1.00 10.00 C ATOM 498 CE1 TYR A 35 -5.881 -2.956 1.182 1.00 10.00 C ATOM 499 CE2 TYR A 35 -4.997 -4.852 2.333 1.00 10.00 C ATOM 500 CZ TYR A 35 -5.016 -4.021 1.233 1.00 10.00 C ATOM 501 OH TYR A 35 -4.166 -4.252 0.181 1.00 10.00 O ATOM 0 H TYR A 35 -5.681 -3.718 6.158 1.00 10.00 H new ATOM 0 HA TYR A 35 -6.934 -1.321 5.055 1.00 10.00 H new ATOM 0 HB2 TYR A 35 -7.922 -4.189 4.989 1.00 10.00 H new ATOM 0 HB3 TYR A 35 -8.591 -2.832 4.104 1.00 10.00 H new ATOM 0 HD1 TYR A 35 -7.407 -1.876 2.199 1.00 10.00 H new ATOM 0 HD2 TYR A 35 -5.836 -5.260 4.248 1.00 10.00 H new ATOM 0 HE1 TYR A 35 -5.896 -2.309 0.317 1.00 10.00 H new ATOM 0 HE2 TYR A 35 -4.316 -5.690 2.369 1.00 10.00 H new ATOM 0 HH TYR A 35 -3.246 -4.053 0.454 1.00 10.00 H new ATOM 511 N THR A 36 -9.173 -1.479 6.401 1.00 10.00 N ATOM 512 CA THR A 36 -10.275 -1.333 7.340 1.00 10.00 C ATOM 513 C THR A 36 -10.688 -2.680 7.965 1.00 10.00 C ATOM 514 O THR A 36 -11.293 -2.724 9.033 1.00 10.00 O ATOM 515 CB THR A 36 -11.478 -0.685 6.616 1.00 10.00 C ATOM 516 OG1 THR A 36 -11.088 0.588 6.099 1.00 10.00 O ATOM 517 CG2 THR A 36 -12.695 -0.517 7.532 1.00 10.00 C ATOM 0 H THR A 36 -9.337 -1.025 5.503 1.00 10.00 H new ATOM 0 HA THR A 36 -9.942 -0.692 8.157 1.00 10.00 H new ATOM 0 HB THR A 36 -11.773 -1.354 5.807 1.00 10.00 H new ATOM 0 HG1 THR A 36 -10.242 0.498 5.612 1.00 10.00 H new ATOM 0 HG21 THR A 36 -13.510 -0.058 6.973 1.00 10.00 H new ATOM 0 HG22 THR A 36 -13.012 -1.493 7.899 1.00 10.00 H new ATOM 0 HG23 THR A 36 -12.430 0.120 8.376 1.00 10.00 H new ATOM 525 N HIS A 37 -10.340 -3.777 7.298 1.00 10.00 N ATOM 526 CA HIS A 37 -10.577 -5.108 7.839 1.00 10.00 C ATOM 527 C HIS A 37 -9.249 -5.841 8.014 1.00 10.00 C ATOM 528 O HIS A 37 -8.831 -6.124 9.136 1.00 10.00 O ATOM 529 CB HIS A 37 -11.520 -5.913 6.935 1.00 10.00 C ATOM 530 CG HIS A 37 -12.905 -5.350 6.848 1.00 10.00 C ATOM 531 ND1 HIS A 37 -13.982 -5.888 7.514 1.00 10.00 N ATOM 532 CD2 HIS A 37 -13.383 -4.289 6.161 1.00 10.00 C ATOM 533 CE1 HIS A 37 -15.065 -5.183 7.240 1.00 10.00 C ATOM 534 NE2 HIS A 37 -14.725 -4.208 6.422 1.00 10.00 N ATOM 0 H HIS A 37 -9.893 -3.768 6.381 1.00 10.00 H new ATOM 0 HA HIS A 37 -11.058 -5.004 8.812 1.00 10.00 H new ATOM 0 HB2 HIS A 37 -11.094 -5.960 5.933 1.00 10.00 H new ATOM 0 HB3 HIS A 37 -11.577 -6.936 7.306 1.00 10.00 H new ATOM 0 HD2 HIS A 37 -12.813 -3.628 5.525 1.00 10.00 H new ATOM 0 HE1 HIS A 37 -16.058 -5.373 7.621 1.00 10.00 H new ATOM 0 HE2 HIS A 37 -15.360 -3.505 6.043 1.00 10.00 H new ATOM 543 N GLY A 38 -8.597 -6.151 6.895 1.00 10.00 N ATOM 544 CA GLY A 38 -7.264 -6.742 6.948 1.00 10.00 C ATOM 545 C GLY A 38 -7.098 -7.879 5.960 1.00 10.00 C ATOM 546 O GLY A 38 -6.671 -8.973 6.328 1.00 10.00 O ATOM 0 H GLY A 38 -8.964 -6.005 5.955 1.00 10.00 H new ATOM 0 HA2 GLY A 38 -6.520 -5.973 6.741 1.00 10.00 H new ATOM 0 HA3 GLY A 38 -7.072 -7.109 7.956 1.00 10.00 H new ATOM 550 N GLN A 39 -7.454 -7.629 4.707 1.00 10.00 N ATOM 551 CA GLN A 39 -7.367 -8.650 3.669 1.00 10.00 C ATOM 552 C GLN A 39 -5.916 -8.891 3.244 1.00 10.00 C ATOM 553 O GLN A 39 -5.048 -8.045 3.461 1.00 10.00 O ATOM 554 CB GLN A 39 -8.262 -8.262 2.482 1.00 10.00 C ATOM 555 CG GLN A 39 -9.744 -8.423 2.792 1.00 10.00 C ATOM 556 CD GLN A 39 -10.090 -9.811 3.309 1.00 10.00 C ATOM 557 OE1 GLN A 39 -10.409 -10.711 2.536 1.00 10.00 O ATOM 558 NE2 GLN A 39 -10.035 -9.993 4.622 1.00 10.00 N ATOM 0 H GLN A 39 -7.806 -6.728 4.384 1.00 10.00 H new ATOM 0 HA GLN A 39 -7.730 -9.596 4.072 1.00 10.00 H new ATOM 0 HB2 GLN A 39 -8.063 -7.227 2.204 1.00 10.00 H new ATOM 0 HB3 GLN A 39 -8.005 -8.879 1.621 1.00 10.00 H new ATOM 0 HG2 GLN A 39 -10.038 -7.680 3.533 1.00 10.00 H new ATOM 0 HG3 GLN A 39 -10.323 -8.221 1.891 1.00 10.00 H new ATOM 0 HE21 GLN A 39 -9.766 -9.222 5.233 1.00 10.00 H new ATOM 0 HE22 GLN A 39 -10.262 -10.904 5.021 1.00 10.00 H new ATOM 567 N TRP A 40 -5.665 -10.054 2.652 1.00 10.00 N ATOM 568 CA TRP A 40 -4.319 -10.498 2.318 1.00 10.00 C ATOM 569 C TRP A 40 -3.675 -9.630 1.227 1.00 10.00 C ATOM 570 O TRP A 40 -4.105 -9.627 0.072 1.00 10.00 O ATOM 571 CB TRP A 40 -4.406 -11.964 1.883 1.00 10.00 C ATOM 572 CG TRP A 40 -3.108 -12.623 1.539 1.00 10.00 C ATOM 573 CD1 TRP A 40 -2.591 -12.795 0.290 1.00 10.00 C ATOM 574 CD2 TRP A 40 -2.180 -13.227 2.446 1.00 10.00 C ATOM 575 NE1 TRP A 40 -1.400 -13.472 0.362 1.00 10.00 N ATOM 576 CE2 TRP A 40 -1.125 -13.750 1.675 1.00 10.00 C ATOM 577 CE3 TRP A 40 -2.141 -13.384 3.832 1.00 10.00 C ATOM 578 CZ2 TRP A 40 -0.041 -14.412 2.247 1.00 10.00 C ATOM 579 CZ3 TRP A 40 -1.065 -14.039 4.400 1.00 10.00 C ATOM 580 CH2 TRP A 40 -0.027 -14.548 3.608 1.00 10.00 C ATOM 0 H TRP A 40 -6.394 -10.717 2.390 1.00 10.00 H new ATOM 0 HA TRP A 40 -3.677 -10.398 3.193 1.00 10.00 H new ATOM 0 HB2 TRP A 40 -4.879 -12.533 2.684 1.00 10.00 H new ATOM 0 HB3 TRP A 40 -5.064 -12.027 1.016 1.00 10.00 H new ATOM 0 HD1 TRP A 40 -3.052 -12.449 -0.623 1.00 10.00 H new ATOM 0 HE1 TRP A 40 -0.814 -13.727 -0.433 1.00 10.00 H new ATOM 0 HE3 TRP A 40 -2.939 -13.000 4.451 1.00 10.00 H new ATOM 0 HZ2 TRP A 40 0.760 -14.804 1.638 1.00 10.00 H new ATOM 0 HZ3 TRP A 40 -1.023 -14.161 5.472 1.00 10.00 H new ATOM 0 HH2 TRP A 40 0.800 -15.057 4.081 1.00 10.00 H new ATOM 591 N ALA A 41 -2.637 -8.904 1.631 1.00 10.00 N ATOM 592 CA ALA A 41 -1.886 -7.998 0.753 1.00 10.00 C ATOM 593 C ALA A 41 -0.677 -7.407 1.477 1.00 10.00 C ATOM 594 O ALA A 41 0.408 -7.378 0.905 1.00 10.00 O ATOM 595 CB ALA A 41 -2.737 -6.850 0.224 1.00 10.00 C ATOM 0 H ALA A 41 -2.285 -8.925 2.588 1.00 10.00 H new ATOM 0 HA ALA A 41 -1.561 -8.607 -0.091 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -2.130 -6.213 -0.419 1.00 10.00 H new ATOM 0 HB2 ALA A 41 -3.574 -7.251 -0.348 1.00 10.00 H new ATOM 0 HB3 ALA A 41 -3.117 -6.264 1.060 1.00 10.00 H new ATOM 601 N PRO A 42 -0.861 -6.888 2.729 1.00 10.00 N ATOM 602 CA PRO A 42 0.195 -6.250 3.522 1.00 10.00 C ATOM 603 C PRO A 42 1.573 -6.906 3.374 1.00 10.00 C ATOM 604 O PRO A 42 1.840 -7.929 4.003 1.00 10.00 O ATOM 605 CB PRO A 42 -0.322 -6.379 4.980 1.00 10.00 C ATOM 606 CG PRO A 42 -1.636 -7.085 4.886 1.00 10.00 C ATOM 607 CD PRO A 42 -2.117 -6.856 3.491 1.00 10.00 C ATOM 0 HA PRO A 42 0.362 -5.224 3.194 1.00 10.00 H new ATOM 0 HB2 PRO A 42 0.380 -6.941 5.596 1.00 10.00 H new ATOM 0 HB3 PRO A 42 -0.437 -5.399 5.442 1.00 10.00 H new ATOM 0 HG2 PRO A 42 -1.524 -8.149 5.092 1.00 10.00 H new ATOM 0 HG3 PRO A 42 -2.345 -6.692 5.614 1.00 10.00 H new ATOM 0 HD2 PRO A 42 -2.812 -7.630 3.166 1.00 10.00 H new ATOM 0 HD3 PRO A 42 -2.633 -5.901 3.388 1.00 10.00 H new ATOM 615 N CYS A 43 2.388 -6.304 2.477 1.00 10.00 N ATOM 616 CA CYS A 43 3.822 -6.602 2.268 1.00 10.00 C ATOM 617 C CYS A 43 4.159 -6.682 0.778 1.00 10.00 C ATOM 618 O CYS A 43 3.767 -7.611 0.076 1.00 10.00 O ATOM 619 CB CYS A 43 4.310 -7.872 2.972 1.00 10.00 C ATOM 620 SG CYS A 43 4.965 -7.570 4.646 1.00 10.00 S ATOM 0 H CYS A 43 2.051 -5.569 1.855 1.00 10.00 H new ATOM 0 HA CYS A 43 4.351 -5.766 2.727 1.00 10.00 H new ATOM 0 HB2 CYS A 43 3.485 -8.582 3.036 1.00 10.00 H new ATOM 0 HB3 CYS A 43 5.086 -8.339 2.365 1.00 10.00 H new ATOM 625 N ARG A 44 4.869 -5.672 0.308 1.00 10.00 N ATOM 626 CA ARG A 44 5.337 -5.592 -1.059 1.00 10.00 C ATOM 627 C ARG A 44 6.531 -4.644 -1.105 1.00 10.00 C ATOM 628 O ARG A 44 6.462 -3.546 -0.554 1.00 10.00 O ATOM 629 CB ARG A 44 4.224 -5.066 -1.974 1.00 10.00 C ATOM 630 CG ARG A 44 3.907 -5.951 -3.169 1.00 10.00 C ATOM 631 CD ARG A 44 5.068 -6.054 -4.149 1.00 10.00 C ATOM 632 NE ARG A 44 5.989 -7.141 -3.806 1.00 10.00 N ATOM 633 CZ ARG A 44 7.096 -7.410 -4.495 1.00 10.00 C ATOM 634 NH1 ARG A 44 7.478 -6.609 -5.478 1.00 10.00 N ATOM 635 NH2 ARG A 44 7.833 -8.469 -4.183 1.00 10.00 N ATOM 0 H ARG A 44 5.140 -4.871 0.878 1.00 10.00 H new ATOM 0 HA ARG A 44 5.627 -6.584 -1.406 1.00 10.00 H new ATOM 0 HB2 ARG A 44 3.317 -4.940 -1.383 1.00 10.00 H new ATOM 0 HB3 ARG A 44 4.508 -4.078 -2.337 1.00 10.00 H new ATOM 0 HG2 ARG A 44 3.644 -6.949 -2.817 1.00 10.00 H new ATOM 0 HG3 ARG A 44 3.034 -5.555 -3.687 1.00 10.00 H new ATOM 0 HD2 ARG A 44 4.679 -6.214 -5.155 1.00 10.00 H new ATOM 0 HD3 ARG A 44 5.613 -5.110 -4.164 1.00 10.00 H new ATOM 0 HE ARG A 44 5.770 -7.722 -2.997 1.00 10.00 H new ATOM 0 HH11 ARG A 44 6.924 -5.784 -5.708 1.00 10.00 H new ATOM 0 HH12 ARG A 44 8.326 -6.817 -6.005 1.00 10.00 H new ATOM 0 HH21 ARG A 44 7.551 -9.078 -3.415 1.00 10.00 H new ATOM 0 HH22 ARG A 44 8.681 -8.674 -4.712 1.00 10.00 H new ATOM 649 N VAL A 45 7.625 -5.058 -1.727 1.00 10.00 N ATOM 650 CA VAL A 45 8.773 -4.172 -1.865 1.00 10.00 C ATOM 651 C VAL A 45 8.589 -3.255 -3.066 1.00 10.00 C ATOM 652 O VAL A 45 8.147 -3.679 -4.136 1.00 10.00 O ATOM 653 CB VAL A 45 10.122 -4.935 -1.958 1.00 10.00 C ATOM 654 CG1 VAL A 45 9.975 -6.192 -2.782 1.00 10.00 C ATOM 655 CG2 VAL A 45 11.228 -4.054 -2.539 1.00 10.00 C ATOM 0 H VAL A 45 7.743 -5.984 -2.138 1.00 10.00 H new ATOM 0 HA VAL A 45 8.821 -3.573 -0.956 1.00 10.00 H new ATOM 0 HB VAL A 45 10.407 -5.211 -0.943 1.00 10.00 H new ATOM 0 HG11 VAL A 45 10.934 -6.708 -2.832 1.00 10.00 H new ATOM 0 HG12 VAL A 45 9.235 -6.845 -2.320 1.00 10.00 H new ATOM 0 HG13 VAL A 45 9.651 -5.931 -3.789 1.00 10.00 H new ATOM 0 HG21 VAL A 45 12.157 -4.622 -2.589 1.00 10.00 H new ATOM 0 HG22 VAL A 45 10.947 -3.730 -3.541 1.00 10.00 H new ATOM 0 HG23 VAL A 45 11.370 -3.181 -1.902 1.00 10.00 H new ATOM 665 N ILE A 46 8.904 -1.992 -2.852 1.00 10.00 N ATOM 666 CA ILE A 46 8.740 -0.963 -3.835 1.00 10.00 C ATOM 667 C ILE A 46 10.025 -0.766 -4.593 1.00 10.00 C ATOM 668 O ILE A 46 11.120 -0.942 -4.053 1.00 10.00 O ATOM 669 CB ILE A 46 8.363 0.376 -3.158 1.00 10.00 C ATOM 670 CG1 ILE A 46 7.180 1.025 -3.852 1.00 10.00 C ATOM 671 CG2 ILE A 46 9.547 1.328 -3.110 1.00 10.00 C ATOM 672 CD1 ILE A 46 5.853 0.540 -3.318 1.00 10.00 C ATOM 0 H ILE A 46 9.288 -1.656 -1.969 1.00 10.00 H new ATOM 0 HA ILE A 46 7.945 -1.268 -4.515 1.00 10.00 H new ATOM 0 HB ILE A 46 8.074 0.152 -2.131 1.00 10.00 H new ATOM 0 HG12 ILE A 46 7.242 2.107 -3.732 1.00 10.00 H new ATOM 0 HG13 ILE A 46 7.234 0.820 -4.921 1.00 10.00 H new ATOM 0 HG21 ILE A 46 9.246 2.258 -2.628 1.00 10.00 H new ATOM 0 HG22 ILE A 46 10.358 0.871 -2.543 1.00 10.00 H new ATOM 0 HG23 ILE A 46 9.886 1.538 -4.124 1.00 10.00 H new ATOM 0 HD11 ILE A 46 5.043 1.038 -3.851 1.00 10.00 H new ATOM 0 HD12 ILE A 46 5.775 -0.538 -3.463 1.00 10.00 H new ATOM 0 HD13 ILE A 46 5.783 0.769 -2.255 1.00 10.00 H new ATOM 684 N GLU A 47 9.884 -0.429 -5.842 1.00 10.00 N ATOM 685 CA GLU A 47 10.998 0.031 -6.616 1.00 10.00 C ATOM 686 C GLU A 47 11.099 1.534 -6.432 1.00 10.00 C ATOM 687 O GLU A 47 10.078 2.191 -6.270 1.00 10.00 O ATOM 688 CB GLU A 47 10.804 -0.370 -8.069 1.00 10.00 C ATOM 689 CG GLU A 47 10.369 -1.818 -8.181 1.00 10.00 C ATOM 690 CD GLU A 47 10.448 -2.368 -9.592 1.00 10.00 C ATOM 691 OE1 GLU A 47 9.657 -1.914 -10.452 1.00 10.00 O ATOM 692 OE2 GLU A 47 11.305 -3.235 -9.853 1.00 10.00 O ATOM 0 H GLU A 47 9.000 -0.465 -6.349 1.00 10.00 H new ATOM 0 HA GLU A 47 11.934 -0.421 -6.288 1.00 10.00 H new ATOM 0 HB2 GLU A 47 10.056 0.275 -8.531 1.00 10.00 H new ATOM 0 HB3 GLU A 47 11.734 -0.223 -8.618 1.00 10.00 H new ATOM 0 HG2 GLU A 47 10.992 -2.428 -7.527 1.00 10.00 H new ATOM 0 HG3 GLU A 47 9.344 -1.910 -7.821 1.00 10.00 H new ATOM 699 N PRO A 48 12.319 2.069 -6.340 1.00 10.00 N ATOM 700 CA PRO A 48 12.570 3.503 -6.265 1.00 10.00 C ATOM 701 C PRO A 48 11.647 4.319 -7.168 1.00 10.00 C ATOM 702 O PRO A 48 11.871 4.415 -8.376 1.00 10.00 O ATOM 703 CB PRO A 48 14.007 3.629 -6.758 1.00 10.00 C ATOM 704 CG PRO A 48 14.651 2.308 -6.494 1.00 10.00 C ATOM 705 CD PRO A 48 13.556 1.299 -6.245 1.00 10.00 C ATOM 0 HA PRO A 48 12.397 3.885 -5.259 1.00 10.00 H new ATOM 0 HB2 PRO A 48 14.035 3.871 -7.820 1.00 10.00 H new ATOM 0 HB3 PRO A 48 14.530 4.429 -6.235 1.00 10.00 H new ATOM 0 HG2 PRO A 48 15.263 2.005 -7.344 1.00 10.00 H new ATOM 0 HG3 PRO A 48 15.314 2.372 -5.631 1.00 10.00 H new ATOM 0 HD2 PRO A 48 13.581 0.496 -6.982 1.00 10.00 H new ATOM 0 HD3 PRO A 48 13.660 0.835 -5.264 1.00 10.00 H new ATOM 713 N GLY A 49 10.591 4.874 -6.590 1.00 10.00 N ATOM 714 CA GLY A 49 9.698 5.707 -7.376 1.00 10.00 C ATOM 715 C GLY A 49 8.586 4.906 -8.020 1.00 10.00 C ATOM 716 O GLY A 49 7.882 5.404 -8.900 1.00 10.00 O ATOM 0 H GLY A 49 10.338 4.767 -5.608 1.00 10.00 H new ATOM 0 HA2 GLY A 49 9.266 6.477 -6.737 1.00 10.00 H new ATOM 0 HA3 GLY A 49 10.269 6.219 -8.150 1.00 10.00 H new ATOM 720 N GLY A 50 8.435 3.665 -7.590 1.00 10.00 N ATOM 721 CA GLY A 50 7.425 2.803 -8.139 1.00 10.00 C ATOM 722 C GLY A 50 6.168 2.791 -7.302 1.00 10.00 C ATOM 723 O GLY A 50 6.075 3.503 -6.296 1.00 10.00 O ATOM 0 H GLY A 50 9.005 3.239 -6.860 1.00 10.00 H new ATOM 0 HA2 GLY A 50 7.183 3.129 -9.151 1.00 10.00 H new ATOM 0 HA3 GLY A 50 7.818 1.789 -8.216 1.00 10.00 H new ATOM 727 N TRP A 51 5.217 1.965 -7.708 1.00 10.00 N ATOM 728 CA TRP A 51 3.939 1.863 -7.022 1.00 10.00 C ATOM 729 C TRP A 51 3.740 0.479 -6.438 1.00 10.00 C ATOM 730 O TRP A 51 4.436 -0.475 -6.789 1.00 10.00 O ATOM 731 CB TRP A 51 2.772 2.171 -7.971 1.00 10.00 C ATOM 732 CG TRP A 51 2.485 3.632 -8.158 1.00 10.00 C ATOM 733 CD1 TRP A 51 3.266 4.683 -7.792 1.00 10.00 C ATOM 734 CD2 TRP A 51 1.307 4.203 -8.752 1.00 10.00 C ATOM 735 NE1 TRP A 51 2.658 5.864 -8.135 1.00 10.00 N ATOM 736 CE2 TRP A 51 1.457 5.597 -8.723 1.00 10.00 C ATOM 737 CE3 TRP A 51 0.145 3.671 -9.312 1.00 10.00 C ATOM 738 CZ2 TRP A 51 0.493 6.464 -9.228 1.00 10.00 C ATOM 739 CZ3 TRP A 51 -0.813 4.530 -9.813 1.00 10.00 C ATOM 740 CH2 TRP A 51 -0.634 5.915 -9.767 1.00 10.00 C ATOM 0 H TRP A 51 5.308 1.350 -8.517 1.00 10.00 H new ATOM 0 HA TRP A 51 3.953 2.598 -6.217 1.00 10.00 H new ATOM 0 HB2 TRP A 51 2.987 1.729 -8.944 1.00 10.00 H new ATOM 0 HB3 TRP A 51 1.874 1.684 -7.591 1.00 10.00 H new ATOM 0 HD1 TRP A 51 4.225 4.600 -7.303 1.00 10.00 H new ATOM 0 HE1 TRP A 51 3.043 6.795 -7.975 1.00 10.00 H new ATOM 0 HE3 TRP A 51 -0.003 2.602 -9.353 1.00 10.00 H new ATOM 0 HZ2 TRP A 51 0.632 7.535 -9.195 1.00 10.00 H new ATOM 0 HZ3 TRP A 51 -1.715 4.125 -10.247 1.00 10.00 H new ATOM 0 HH2 TRP A 51 -1.401 6.562 -10.165 1.00 10.00 H new ATOM 751 N ALA A 52 2.770 0.395 -5.555 1.00 10.00 N ATOM 752 CA ALA A 52 2.326 -0.858 -4.998 1.00 10.00 C ATOM 753 C ALA A 52 0.820 -0.800 -4.917 1.00 10.00 C ATOM 754 O ALA A 52 0.257 0.053 -4.234 1.00 10.00 O ATOM 755 CB ALA A 52 2.941 -1.115 -3.630 1.00 10.00 C ATOM 0 H ALA A 52 2.263 1.206 -5.201 1.00 10.00 H new ATOM 0 HA ALA A 52 2.646 -1.685 -5.632 1.00 10.00 H new ATOM 0 HB1 ALA A 52 2.582 -2.069 -3.243 1.00 10.00 H new ATOM 0 HB2 ALA A 52 4.027 -1.145 -3.719 1.00 10.00 H new ATOM 0 HB3 ALA A 52 2.655 -0.316 -2.947 1.00 10.00 H new ATOM 761 N THR A 53 0.178 -1.663 -5.664 1.00 10.00 N ATOM 762 CA THR A 53 -1.262 -1.627 -5.805 1.00 10.00 C ATOM 763 C THR A 53 -1.919 -2.382 -4.677 1.00 10.00 C ATOM 764 O THR A 53 -1.592 -3.543 -4.413 1.00 10.00 O ATOM 765 CB THR A 53 -1.670 -2.252 -7.151 1.00 10.00 C ATOM 766 OG1 THR A 53 -0.954 -1.616 -8.220 1.00 10.00 O ATOM 767 CG2 THR A 53 -3.171 -2.144 -7.387 1.00 10.00 C ATOM 0 H THR A 53 0.633 -2.408 -6.191 1.00 10.00 H new ATOM 0 HA THR A 53 -1.590 -0.588 -5.773 1.00 10.00 H new ATOM 0 HB THR A 53 -1.415 -3.311 -7.122 1.00 10.00 H new ATOM 0 HG1 THR A 53 -1.521 -0.930 -8.631 1.00 10.00 H new ATOM 0 HG21 THR A 53 -3.422 -2.596 -8.347 1.00 10.00 H new ATOM 0 HG22 THR A 53 -3.703 -2.665 -6.591 1.00 10.00 H new ATOM 0 HG23 THR A 53 -3.464 -1.094 -7.393 1.00 10.00 H new ATOM 775 N PHE A 54 -2.854 -1.725 -4.020 1.00 10.00 N ATOM 776 CA PHE A 54 -3.514 -2.315 -2.880 1.00 10.00 C ATOM 777 C PHE A 54 -4.989 -2.015 -2.974 1.00 10.00 C ATOM 778 O PHE A 54 -5.368 -0.927 -3.414 1.00 10.00 O ATOM 779 CB PHE A 54 -2.901 -1.804 -1.558 1.00 10.00 C ATOM 780 CG PHE A 54 -1.464 -2.204 -1.377 1.00 10.00 C ATOM 781 CD1 PHE A 54 -1.100 -3.547 -1.361 1.00 10.00 C ATOM 782 CD2 PHE A 54 -0.470 -1.247 -1.234 1.00 10.00 C ATOM 783 CE1 PHE A 54 0.217 -3.921 -1.208 1.00 10.00 C ATOM 784 CE2 PHE A 54 0.847 -1.621 -1.083 1.00 10.00 C ATOM 785 CZ PHE A 54 1.194 -2.957 -1.071 1.00 10.00 C ATOM 0 H PHE A 54 -3.171 -0.785 -4.258 1.00 10.00 H new ATOM 0 HA PHE A 54 -3.371 -3.396 -2.885 1.00 10.00 H new ATOM 0 HB2 PHE A 54 -2.975 -0.717 -1.527 1.00 10.00 H new ATOM 0 HB3 PHE A 54 -3.486 -2.187 -0.722 1.00 10.00 H new ATOM 0 HD1 PHE A 54 -1.860 -4.306 -1.470 1.00 10.00 H new ATOM 0 HD2 PHE A 54 -0.731 -0.199 -1.241 1.00 10.00 H new ATOM 0 HE1 PHE A 54 0.484 -4.967 -1.195 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.611 -0.866 -0.974 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.228 -3.247 -0.955 1.00 10.00 H new ATOM 795 N ALA A 55 -5.802 -3.006 -2.638 1.00 10.00 N ATOM 796 CA ALA A 55 -7.247 -2.903 -2.763 1.00 10.00 C ATOM 797 C ALA A 55 -7.768 -1.635 -2.113 1.00 10.00 C ATOM 798 O ALA A 55 -7.889 -1.548 -0.889 1.00 10.00 O ATOM 799 CB ALA A 55 -7.920 -4.126 -2.159 1.00 10.00 C ATOM 0 H ALA A 55 -5.479 -3.902 -2.272 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.489 -2.857 -3.825 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -9.001 -4.034 -2.260 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.582 -5.022 -2.680 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -7.660 -4.200 -1.103 1.00 10.00 H new ATOM 805 N GLY A 56 -8.028 -0.638 -2.942 1.00 10.00 N ATOM 806 CA GLY A 56 -8.590 0.592 -2.453 1.00 10.00 C ATOM 807 C GLY A 56 -10.046 0.389 -2.071 1.00 10.00 C ATOM 808 O GLY A 56 -10.604 -0.678 -2.336 1.00 10.00 O ATOM 0 H GLY A 56 -7.858 -0.663 -3.947 1.00 10.00 H new ATOM 0 HA2 GLY A 56 -8.025 0.940 -1.588 1.00 10.00 H new ATOM 0 HA3 GLY A 56 -8.511 1.365 -3.217 1.00 10.00 H new ATOM 812 N TYR A 57 -10.703 1.393 -1.505 1.00 10.00 N ATOM 813 CA TYR A 57 -12.052 1.173 -1.019 1.00 10.00 C ATOM 814 C TYR A 57 -13.057 1.328 -2.172 1.00 10.00 C ATOM 815 O TYR A 57 -13.498 2.421 -2.516 1.00 10.00 O ATOM 816 CB TYR A 57 -12.363 2.083 0.187 1.00 10.00 C ATOM 817 CG TYR A 57 -12.723 3.520 -0.141 1.00 10.00 C ATOM 818 CD1 TYR A 57 -11.759 4.405 -0.621 1.00 10.00 C ATOM 819 CD2 TYR A 57 -14.017 3.994 0.031 1.00 10.00 C ATOM 820 CE1 TYR A 57 -12.078 5.715 -0.915 1.00 10.00 C ATOM 821 CE2 TYR A 57 -14.340 5.305 -0.263 1.00 10.00 C ATOM 822 CZ TYR A 57 -13.398 6.149 -0.749 1.00 10.00 C ATOM 823 OH TYR A 57 -13.693 7.467 -1.021 1.00 10.00 O ATOM 0 H TYR A 57 -10.337 2.336 -1.375 1.00 10.00 H new ATOM 0 HA TYR A 57 -12.142 0.151 -0.651 1.00 10.00 H new ATOM 0 HB2 TYR A 57 -13.187 1.641 0.747 1.00 10.00 H new ATOM 0 HB3 TYR A 57 -11.495 2.088 0.847 1.00 10.00 H new ATOM 0 HD1 TYR A 57 -10.746 4.060 -0.765 1.00 10.00 H new ATOM 0 HD2 TYR A 57 -14.783 3.328 0.400 1.00 10.00 H new ATOM 0 HE1 TYR A 57 -11.319 6.397 -1.269 1.00 10.00 H new ATOM 0 HE2 TYR A 57 -15.348 5.659 -0.105 1.00 10.00 H new ATOM 0 HH TYR A 57 -14.647 7.628 -0.864 1.00 10.00 H new ATOM 887 N TYR A 63 -10.605 -0.576 3.172 1.00 10.00 N ATOM 888 CA TYR A 63 -9.941 0.679 2.896 1.00 10.00 C ATOM 889 C TYR A 63 -8.610 0.701 3.621 1.00 10.00 C ATOM 890 O TYR A 63 -8.571 0.611 4.845 1.00 10.00 O ATOM 891 CB TYR A 63 -10.803 1.884 3.309 1.00 10.00 C ATOM 892 CG TYR A 63 -10.095 3.217 3.170 1.00 10.00 C ATOM 893 CD1 TYR A 63 -9.499 3.582 1.970 1.00 10.00 C ATOM 894 CD2 TYR A 63 -10.018 4.108 4.235 1.00 10.00 C ATOM 895 CE1 TYR A 63 -8.848 4.791 1.832 1.00 10.00 C ATOM 896 CE2 TYR A 63 -9.369 5.321 4.105 1.00 10.00 C ATOM 897 CZ TYR A 63 -8.803 5.671 2.933 1.00 10.00 C ATOM 898 OH TYR A 63 -8.136 6.867 2.761 1.00 10.00 O ATOM 0 HA TYR A 63 -9.779 0.759 1.821 1.00 10.00 H new ATOM 0 HB2 TYR A 63 -11.707 1.898 2.701 1.00 10.00 H new ATOM 0 HB3 TYR A 63 -11.118 1.756 4.345 1.00 10.00 H new ATOM 0 HD1 TYR A 63 -9.546 2.907 1.128 1.00 10.00 H new ATOM 0 HD2 TYR A 63 -10.473 3.848 5.179 1.00 10.00 H new ATOM 0 HE1 TYR A 63 -8.381 5.059 0.896 1.00 10.00 H new ATOM 0 HE2 TYR A 63 -9.315 5.993 4.948 1.00 10.00 H new ATOM 0 HH TYR A 63 -8.074 7.072 1.805 1.00 10.00 H new ATOM 908 N VAL A 64 -7.525 0.765 2.865 1.00 10.00 N ATOM 909 CA VAL A 64 -6.203 0.820 3.458 1.00 10.00 C ATOM 910 C VAL A 64 -6.090 2.079 4.314 1.00 10.00 C ATOM 911 O VAL A 64 -6.434 3.181 3.875 1.00 10.00 O ATOM 912 CB VAL A 64 -5.066 0.760 2.391 1.00 10.00 C ATOM 913 CG1 VAL A 64 -5.625 0.557 0.984 1.00 10.00 C ATOM 914 CG2 VAL A 64 -4.208 2.006 2.432 1.00 10.00 C ATOM 0 H VAL A 64 -7.536 0.780 1.845 1.00 10.00 H new ATOM 0 HA VAL A 64 -6.074 -0.062 4.085 1.00 10.00 H new ATOM 0 HB VAL A 64 -4.444 -0.100 2.639 1.00 10.00 H new ATOM 0 HG11 VAL A 64 -4.804 0.520 0.268 1.00 10.00 H new ATOM 0 HG12 VAL A 64 -6.182 -0.379 0.945 1.00 10.00 H new ATOM 0 HG13 VAL A 64 -6.288 1.385 0.733 1.00 10.00 H new ATOM 0 HG21 VAL A 64 -3.425 1.934 1.677 1.00 10.00 H new ATOM 0 HG22 VAL A 64 -4.827 2.881 2.231 1.00 10.00 H new ATOM 0 HG23 VAL A 64 -3.753 2.102 3.418 1.00 10.00 H new ATOM 924 N THR A 65 -5.654 1.906 5.548 1.00 10.00 N ATOM 925 CA THR A 65 -5.581 3.017 6.478 1.00 10.00 C ATOM 926 C THR A 65 -4.205 3.124 7.119 1.00 10.00 C ATOM 927 O THR A 65 -3.868 4.155 7.703 1.00 10.00 O ATOM 928 CB THR A 65 -6.641 2.884 7.597 1.00 10.00 C ATOM 929 OG1 THR A 65 -6.508 1.606 8.232 1.00 10.00 O ATOM 930 CG2 THR A 65 -8.062 3.030 7.066 1.00 10.00 C ATOM 0 H THR A 65 -5.346 1.011 5.928 1.00 10.00 H new ATOM 0 HA THR A 65 -5.776 3.919 5.897 1.00 10.00 H new ATOM 0 HB THR A 65 -6.466 3.689 8.310 1.00 10.00 H new ATOM 0 HG1 THR A 65 -7.178 1.522 8.942 1.00 10.00 H new ATOM 0 HG21 THR A 65 -8.770 2.929 7.889 1.00 10.00 H new ATOM 0 HG22 THR A 65 -8.179 4.011 6.605 1.00 10.00 H new ATOM 0 HG23 THR A 65 -8.255 2.255 6.324 1.00 10.00 H new ATOM 938 N GLY A 66 -3.411 2.067 7.030 1.00 10.00 N ATOM 939 CA GLY A 66 -2.108 2.109 7.653 1.00 10.00 C ATOM 940 C GLY A 66 -1.033 1.442 6.848 1.00 10.00 C ATOM 941 O GLY A 66 -1.013 0.229 6.700 1.00 10.00 O ATOM 0 H GLY A 66 -3.640 1.198 6.547 1.00 10.00 H new ATOM 0 HA2 GLY A 66 -1.830 3.149 7.823 1.00 10.00 H new ATOM 0 HA3 GLY A 66 -2.167 1.631 8.631 1.00 10.00 H new ATOM 945 N LEU A 67 -0.135 2.243 6.329 1.00 10.00 N ATOM 946 CA LEU A 67 1.058 1.728 5.688 1.00 10.00 C ATOM 947 C LEU A 67 2.097 1.411 6.753 1.00 10.00 C ATOM 948 O LEU A 67 2.120 2.024 7.821 1.00 10.00 O ATOM 949 CB LEU A 67 1.625 2.723 4.668 1.00 10.00 C ATOM 950 CG LEU A 67 1.289 2.440 3.199 1.00 10.00 C ATOM 951 CD1 LEU A 67 1.590 3.662 2.362 1.00 10.00 C ATOM 952 CD2 LEU A 67 2.094 1.267 2.661 1.00 10.00 C ATOM 0 H LEU A 67 -0.205 3.261 6.336 1.00 10.00 H new ATOM 0 HA LEU A 67 0.797 0.821 5.144 1.00 10.00 H new ATOM 0 HB2 LEU A 67 1.260 3.719 4.919 1.00 10.00 H new ATOM 0 HB3 LEU A 67 2.710 2.745 4.775 1.00 10.00 H new ATOM 0 HG LEU A 67 0.229 2.192 3.142 1.00 10.00 H new ATOM 0 HD11 LEU A 67 1.350 3.457 1.319 1.00 10.00 H new ATOM 0 HD12 LEU A 67 0.990 4.501 2.714 1.00 10.00 H new ATOM 0 HD13 LEU A 67 2.648 3.911 2.449 1.00 10.00 H new ATOM 0 HD21 LEU A 67 1.831 1.094 1.617 1.00 10.00 H new ATOM 0 HD22 LEU A 67 3.158 1.492 2.735 1.00 10.00 H new ATOM 0 HD23 LEU A 67 1.870 0.374 3.245 1.00 10.00 H new ATOM 964 N HIS A 68 2.932 0.440 6.470 1.00 10.00 N ATOM 965 CA HIS A 68 3.952 -0.006 7.402 1.00 10.00 C ATOM 966 C HIS A 68 5.177 -0.496 6.647 1.00 10.00 C ATOM 967 O HIS A 68 5.082 -0.813 5.462 1.00 10.00 O ATOM 968 CB HIS A 68 3.410 -1.152 8.227 1.00 10.00 C ATOM 969 CG HIS A 68 3.051 -0.804 9.639 1.00 10.00 C ATOM 970 ND1 HIS A 68 3.796 -1.204 10.724 1.00 10.00 N ATOM 971 CD2 HIS A 68 1.997 -0.119 10.142 1.00 10.00 C ATOM 972 CE1 HIS A 68 3.219 -0.782 11.833 1.00 10.00 C ATOM 973 NE2 HIS A 68 2.123 -0.119 11.511 1.00 10.00 N ATOM 0 H HIS A 68 2.927 -0.068 5.585 1.00 10.00 H new ATOM 0 HA HIS A 68 4.228 0.830 8.044 1.00 10.00 H new ATOM 0 HB2 HIS A 68 2.525 -1.550 7.731 1.00 10.00 H new ATOM 0 HB3 HIS A 68 4.152 -1.950 8.243 1.00 10.00 H new ATOM 0 HD2 HIS A 68 1.204 0.342 9.573 1.00 10.00 H new ATOM 0 HE1 HIS A 68 3.582 -0.950 12.836 1.00 10.00 H new ATOM 0 HE2 HIS A 68 1.478 0.320 12.168 1.00 10.00 H new ATOM 982 N THR A 69 6.319 -0.544 7.310 1.00 10.00 N ATOM 983 CA THR A 69 7.510 -1.112 6.703 1.00 10.00 C ATOM 984 C THR A 69 7.494 -2.625 6.807 1.00 10.00 C ATOM 985 O THR A 69 7.305 -3.186 7.889 1.00 10.00 O ATOM 986 CB THR A 69 8.795 -0.574 7.345 1.00 10.00 C ATOM 987 OG1 THR A 69 8.465 0.304 8.430 1.00 10.00 O ATOM 988 CG2 THR A 69 9.634 0.159 6.313 1.00 10.00 C ATOM 0 H THR A 69 6.447 -0.199 8.261 1.00 10.00 H new ATOM 0 HA THR A 69 7.502 -0.816 5.654 1.00 10.00 H new ATOM 0 HB THR A 69 9.376 -1.412 7.730 1.00 10.00 H new ATOM 0 HG1 THR A 69 9.289 0.644 8.838 1.00 10.00 H new ATOM 0 HG21 THR A 69 10.543 0.535 6.783 1.00 10.00 H new ATOM 0 HG22 THR A 69 9.899 -0.525 5.507 1.00 10.00 H new ATOM 0 HG23 THR A 69 9.063 0.994 5.907 1.00 10.00 H new ATOM 996 N CYS A 70 7.659 -3.279 5.677 1.00 10.00 N ATOM 997 CA CYS A 70 7.729 -4.722 5.636 1.00 10.00 C ATOM 998 C CYS A 70 9.192 -5.160 5.569 1.00 10.00 C ATOM 999 O CYS A 70 10.079 -4.339 5.323 1.00 10.00 O ATOM 1000 CB CYS A 70 6.950 -5.265 4.430 1.00 10.00 C ATOM 1001 SG CYS A 70 6.909 -7.086 4.313 1.00 10.00 S ATOM 0 H CYS A 70 7.748 -2.828 4.767 1.00 10.00 H new ATOM 0 HA CYS A 70 7.276 -5.127 6.541 1.00 10.00 H new ATOM 0 HB2 CYS A 70 5.926 -4.893 4.478 1.00 10.00 H new ATOM 0 HB3 CYS A 70 7.392 -4.865 3.518 1.00 10.00 H new ATOM 1006 N ASP A 71 9.447 -6.437 5.791 1.00 10.00 N ATOM 1007 CA ASP A 71 10.772 -6.992 5.581 1.00 10.00 C ATOM 1008 C ASP A 71 10.677 -8.152 4.616 1.00 10.00 C ATOM 1009 O ASP A 71 9.692 -8.874 4.648 1.00 10.00 O ATOM 1010 CB ASP A 71 11.423 -7.454 6.890 1.00 10.00 C ATOM 1011 CG ASP A 71 10.615 -8.478 7.656 1.00 10.00 C ATOM 1012 OD1 ASP A 71 9.567 -8.101 8.220 1.00 10.00 O ATOM 1013 OD2 ASP A 71 11.000 -9.666 7.665 1.00 10.00 O ATOM 0 H ASP A 71 8.753 -7.110 6.117 1.00 10.00 H new ATOM 0 HA ASP A 71 11.403 -6.205 5.168 1.00 10.00 H new ATOM 0 HB2 ASP A 71 12.404 -7.874 6.667 1.00 10.00 H new ATOM 0 HB3 ASP A 71 11.586 -6.585 7.528 1.00 10.00 H new