USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 389 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 Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.209 USER MOD Single : A 26 ASN : amide:sc= -0.0187 X(o=-0.019,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 149:sc=-0.00914 (180deg=-0.731) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 90:sc= -0.151 USER MOD Single : A 38 THR OG1 : rot 171:sc= 1.13 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 163:sc=-0.00272 (180deg=-0.122) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -1.46 X(o=-1.5,f=-1.7!) USER MOD Single : A 55 LYS NZ :NH3+ 162:sc= -0.22 (180deg=-0.518) USER MOD Single : A 56 SER OG : rot 180:sc= -1.64 USER MOD Single : A 59 SER OG : rot 177:sc= 1.34 USER MOD ----------------------------------------------------------------- ATOM 82 N PHE A 7 9.652 -8.844 2.636 1.00 12.34 N ATOM 83 CA PHE A 7 8.555 -8.831 1.674 1.00 72.33 C ATOM 84 C PHE A 7 7.246 -8.418 2.344 1.00 64.42 C ATOM 85 O PHE A 7 7.149 -8.384 3.570 1.00 12.34 O ATOM 86 CB PHE A 7 8.392 -10.208 1.018 1.00 10.32 C ATOM 87 CG PHE A 7 8.895 -11.349 1.857 1.00 63.12 C ATOM 88 CD1 PHE A 7 8.473 -11.501 3.168 1.00 14.34 C ATOM 89 CD2 PHE A 7 9.789 -12.270 1.334 1.00 51.23 C ATOM 90 CE1 PHE A 7 8.933 -12.549 3.942 1.00 1.23 C ATOM 91 CE2 PHE A 7 10.253 -13.319 2.103 1.00 21.01 C ATOM 92 CZ PHE A 7 9.825 -13.460 3.409 1.00 33.20 C ATOM 0 HA PHE A 7 8.798 -8.100 0.903 1.00 72.33 H new ATOM 0 HB2 PHE A 7 7.337 -10.371 0.797 1.00 10.32 H new ATOM 0 HB3 PHE A 7 8.922 -10.210 0.065 1.00 10.32 H new ATOM 0 HD1 PHE A 7 7.776 -10.792 3.590 1.00 14.34 H new ATOM 0 HD2 PHE A 7 10.127 -12.166 0.313 1.00 51.23 H new ATOM 0 HE1 PHE A 7 8.596 -12.656 4.962 1.00 1.23 H new ATOM 0 HE2 PHE A 7 10.950 -14.029 1.684 1.00 21.01 H new ATOM 0 HZ PHE A 7 10.187 -14.280 4.012 1.00 33.20 H new ATOM 102 N PRO A 8 6.218 -8.099 1.540 1.00 43.45 N ATOM 103 CA PRO A 8 4.912 -7.688 2.048 1.00 73.54 C ATOM 104 C PRO A 8 4.007 -8.880 2.336 1.00 53.23 C ATOM 105 O PRO A 8 4.462 -10.022 2.364 1.00 60.40 O ATOM 106 CB PRO A 8 4.358 -6.870 0.886 1.00 63.11 C ATOM 107 CG PRO A 8 4.895 -7.555 -0.324 1.00 22.45 C ATOM 108 CD PRO A 8 6.244 -8.112 0.064 1.00 2.34 C ATOM 0 HA PRO A 8 4.976 -7.147 2.992 1.00 73.54 H new ATOM 0 HB2 PRO A 8 3.268 -6.860 0.889 1.00 63.11 H new ATOM 0 HB3 PRO A 8 4.686 -5.832 0.936 1.00 63.11 H new ATOM 0 HG2 PRO A 8 4.225 -8.351 -0.649 1.00 22.45 H new ATOM 0 HG3 PRO A 8 4.988 -6.857 -1.156 1.00 22.45 H new ATOM 0 HD2 PRO A 8 6.388 -9.120 -0.325 1.00 2.34 H new ATOM 0 HD3 PRO A 8 7.057 -7.501 -0.327 1.00 2.34 H new ATOM 116 N CYS A 9 2.723 -8.609 2.540 1.00 73.50 N ATOM 117 CA CYS A 9 1.760 -9.667 2.812 1.00 71.31 C ATOM 118 C CYS A 9 0.898 -9.940 1.584 1.00 50.22 C ATOM 119 O CYS A 9 0.422 -11.056 1.386 1.00 63.45 O ATOM 120 CB CYS A 9 0.874 -9.303 4.010 1.00 35.35 C ATOM 121 SG CYS A 9 -0.305 -7.947 3.698 1.00 61.45 S ATOM 0 H CYS A 9 2.327 -7.669 2.522 1.00 73.50 H new ATOM 0 HA CYS A 9 2.316 -10.573 3.055 1.00 71.31 H new ATOM 0 HB2 CYS A 9 0.317 -10.189 4.315 1.00 35.35 H new ATOM 0 HB3 CYS A 9 1.514 -9.025 4.847 1.00 35.35 H new ATOM 126 N TRP A 10 0.700 -8.913 0.762 1.00 35.33 N ATOM 127 CA TRP A 10 -0.108 -9.046 -0.445 1.00 21.04 C ATOM 128 C TRP A 10 0.585 -9.931 -1.474 1.00 44.23 C ATOM 129 O TRP A 10 -0.065 -10.506 -2.348 1.00 71.43 O ATOM 130 CB TRP A 10 -0.403 -7.671 -1.050 1.00 52.13 C ATOM 131 CG TRP A 10 0.795 -6.772 -1.139 1.00 25.45 C ATOM 132 CD1 TRP A 10 1.248 -5.908 -0.183 1.00 32.30 C ATOM 133 CD2 TRP A 10 1.683 -6.638 -2.253 1.00 64.51 C ATOM 134 NE1 TRP A 10 2.366 -5.249 -0.634 1.00 32.22 N ATOM 135 CE2 TRP A 10 2.653 -5.681 -1.903 1.00 35.24 C ATOM 136 CE3 TRP A 10 1.752 -7.239 -3.512 1.00 40.54 C ATOM 137 CZ2 TRP A 10 3.679 -5.310 -2.768 1.00 5.42 C ATOM 138 CZ3 TRP A 10 2.770 -6.869 -4.370 1.00 23.13 C ATOM 139 CH2 TRP A 10 3.723 -5.914 -3.995 1.00 22.11 C ATOM 0 H TRP A 10 1.088 -7.981 0.910 1.00 35.33 H new ATOM 0 HA TRP A 10 -1.050 -9.518 -0.165 1.00 21.04 H new ATOM 0 HB2 TRP A 10 -0.817 -7.807 -2.049 1.00 52.13 H new ATOM 0 HB3 TRP A 10 -1.170 -7.179 -0.451 1.00 52.13 H new ATOM 0 HD1 TRP A 10 0.794 -5.764 0.786 1.00 32.30 H new ATOM 0 HE1 TRP A 10 2.896 -4.552 -0.110 1.00 32.22 H new ATOM 0 HE3 TRP A 10 1.024 -7.979 -3.809 1.00 40.54 H new ATOM 0 HZ2 TRP A 10 4.414 -4.572 -2.481 1.00 5.42 H new ATOM 0 HZ3 TRP A 10 2.832 -7.325 -5.347 1.00 23.13 H new ATOM 0 HH2 TRP A 10 4.508 -5.649 -4.688 1.00 22.11 H new ATOM 150 N LEU A 11 1.905 -10.036 -1.369 1.00 50.21 N ATOM 151 CA LEU A 11 2.678 -10.853 -2.294 1.00 53.45 C ATOM 152 C LEU A 11 2.523 -12.339 -1.979 1.00 25.11 C ATOM 153 O LEU A 11 2.764 -13.191 -2.834 1.00 5.44 O ATOM 154 CB LEU A 11 4.151 -10.448 -2.248 1.00 42.15 C ATOM 155 CG LEU A 11 4.502 -9.221 -3.089 1.00 3.45 C ATOM 156 CD1 LEU A 11 5.967 -8.846 -2.911 1.00 40.54 C ATOM 157 CD2 LEU A 11 4.188 -9.478 -4.555 1.00 3.13 C ATOM 0 H LEU A 11 2.460 -9.566 -0.654 1.00 50.21 H new ATOM 0 HA LEU A 11 2.295 -10.683 -3.300 1.00 53.45 H new ATOM 0 HB2 LEU A 11 4.428 -10.253 -1.212 1.00 42.15 H new ATOM 0 HB3 LEU A 11 4.756 -11.289 -2.587 1.00 42.15 H new ATOM 0 HG LEU A 11 3.895 -8.383 -2.746 1.00 3.45 H new ATOM 0 HD11 LEU A 11 6.195 -7.970 -3.519 1.00 40.54 H new ATOM 0 HD12 LEU A 11 6.160 -8.620 -1.862 1.00 40.54 H new ATOM 0 HD13 LEU A 11 6.596 -9.679 -3.225 1.00 40.54 H new ATOM 0 HD21 LEU A 11 4.443 -8.596 -5.142 1.00 3.13 H new ATOM 0 HD22 LEU A 11 4.770 -10.329 -4.908 1.00 3.13 H new ATOM 0 HD23 LEU A 11 3.125 -9.694 -4.667 1.00 3.13 H new ATOM 169 N VAL A 12 2.115 -12.644 -0.750 1.00 72.05 N ATOM 170 CA VAL A 12 1.924 -14.028 -0.329 1.00 61.41 C ATOM 171 C VAL A 12 0.516 -14.256 0.226 1.00 70.23 C ATOM 172 O VAL A 12 0.172 -15.370 0.621 1.00 21.03 O ATOM 173 CB VAL A 12 2.955 -14.437 0.741 1.00 12.31 C ATOM 174 CG1 VAL A 12 4.310 -14.701 0.103 1.00 64.41 C ATOM 175 CG2 VAL A 12 3.062 -13.369 1.819 1.00 31.11 C ATOM 0 H VAL A 12 1.911 -11.952 -0.029 1.00 72.05 H new ATOM 0 HA VAL A 12 2.063 -14.645 -1.217 1.00 61.41 H new ATOM 0 HB VAL A 12 2.615 -15.359 1.212 1.00 12.31 H new ATOM 0 HG11 VAL A 12 5.025 -14.988 0.874 1.00 64.41 H new ATOM 0 HG12 VAL A 12 4.218 -15.506 -0.626 1.00 64.41 H new ATOM 0 HG13 VAL A 12 4.659 -13.797 -0.397 1.00 64.41 H new ATOM 0 HG21 VAL A 12 3.795 -13.677 2.565 1.00 31.11 H new ATOM 0 HG22 VAL A 12 3.376 -12.428 1.368 1.00 31.11 H new ATOM 0 HG23 VAL A 12 2.092 -13.236 2.297 1.00 31.11 H new ATOM 185 N GLU A 13 -0.294 -13.199 0.254 1.00 30.51 N ATOM 186 CA GLU A 13 -1.660 -13.292 0.761 1.00 62.23 C ATOM 187 C GLU A 13 -2.609 -12.456 -0.089 1.00 71.05 C ATOM 188 O GLU A 13 -2.176 -11.678 -0.938 1.00 13.44 O ATOM 189 CB GLU A 13 -1.732 -12.806 2.213 1.00 35.34 C ATOM 190 CG GLU A 13 -0.800 -13.543 3.161 1.00 12.21 C ATOM 191 CD GLU A 13 0.022 -12.606 4.022 1.00 22.13 C ATOM 192 OE1 GLU A 13 -0.514 -12.103 5.032 1.00 73.11 O ATOM 193 OE2 GLU A 13 1.203 -12.376 3.688 1.00 73.20 O ATOM 0 H GLU A 13 -0.027 -12.269 -0.069 1.00 30.51 H new ATOM 0 HA GLU A 13 -1.959 -14.339 0.713 1.00 62.23 H new ATOM 0 HB2 GLU A 13 -1.495 -11.743 2.241 1.00 35.34 H new ATOM 0 HB3 GLU A 13 -2.756 -12.914 2.571 1.00 35.34 H new ATOM 0 HG2 GLU A 13 -1.387 -14.199 3.804 1.00 12.21 H new ATOM 0 HG3 GLU A 13 -0.130 -14.180 2.583 1.00 12.21 H new ATOM 200 N GLU A 14 -3.905 -12.608 0.161 1.00 64.30 N ATOM 201 CA GLU A 14 -4.913 -11.850 -0.566 1.00 13.44 C ATOM 202 C GLU A 14 -5.126 -10.500 0.101 1.00 41.45 C ATOM 203 O GLU A 14 -5.355 -10.426 1.307 1.00 52.02 O ATOM 204 CB GLU A 14 -6.233 -12.617 -0.618 1.00 52.51 C ATOM 205 CG GLU A 14 -6.072 -14.086 -0.974 1.00 60.12 C ATOM 206 CD GLU A 14 -5.254 -14.296 -2.234 1.00 4.11 C ATOM 207 OE1 GLU A 14 -5.290 -13.414 -3.119 1.00 61.43 O ATOM 208 OE2 GLU A 14 -4.577 -15.341 -2.335 1.00 13.01 O ATOM 0 H GLU A 14 -4.280 -13.248 0.861 1.00 64.30 H new ATOM 0 HA GLU A 14 -4.561 -11.698 -1.586 1.00 13.44 H new ATOM 0 HB2 GLU A 14 -6.727 -12.539 0.351 1.00 52.51 H new ATOM 0 HB3 GLU A 14 -6.889 -12.145 -1.349 1.00 52.51 H new ATOM 0 HG2 GLU A 14 -5.594 -14.607 -0.144 1.00 60.12 H new ATOM 0 HG3 GLU A 14 -7.057 -14.534 -1.106 1.00 60.12 H new ATOM 215 N PHE A 15 -5.035 -9.433 -0.681 1.00 62.02 N ATOM 216 CA PHE A 15 -5.203 -8.086 -0.146 1.00 62.31 C ATOM 217 C PHE A 15 -6.462 -7.418 -0.682 1.00 64.22 C ATOM 218 O PHE A 15 -6.976 -7.781 -1.740 1.00 62.13 O ATOM 219 CB PHE A 15 -3.975 -7.231 -0.467 1.00 15.21 C ATOM 220 CG PHE A 15 -3.889 -6.801 -1.905 1.00 71.32 C ATOM 221 CD1 PHE A 15 -4.545 -5.661 -2.339 1.00 11.34 C ATOM 222 CD2 PHE A 15 -3.151 -7.535 -2.820 1.00 73.42 C ATOM 223 CE1 PHE A 15 -4.468 -5.260 -3.658 1.00 35.01 C ATOM 224 CE2 PHE A 15 -3.071 -7.140 -4.141 1.00 0.35 C ATOM 225 CZ PHE A 15 -3.730 -6.000 -4.561 1.00 31.13 C ATOM 0 H PHE A 15 -4.847 -9.472 -1.683 1.00 62.02 H new ATOM 0 HA PHE A 15 -5.309 -8.172 0.935 1.00 62.31 H new ATOM 0 HB2 PHE A 15 -3.987 -6.344 0.167 1.00 15.21 H new ATOM 0 HB3 PHE A 15 -3.077 -7.793 -0.212 1.00 15.21 H new ATOM 0 HD1 PHE A 15 -5.124 -5.079 -1.637 1.00 11.34 H new ATOM 0 HD2 PHE A 15 -2.633 -8.426 -2.497 1.00 73.42 H new ATOM 0 HE1 PHE A 15 -4.984 -4.369 -3.983 1.00 35.01 H new ATOM 0 HE2 PHE A 15 -2.494 -7.721 -4.845 1.00 0.35 H new ATOM 0 HZ PHE A 15 -3.668 -5.688 -5.593 1.00 31.13 H new ATOM 235 N VAL A 16 -6.945 -6.430 0.062 1.00 2.41 N ATOM 236 CA VAL A 16 -8.137 -5.690 -0.322 1.00 31.43 C ATOM 237 C VAL A 16 -7.936 -4.195 -0.111 1.00 22.11 C ATOM 238 O VAL A 16 -7.675 -3.746 1.005 1.00 75.14 O ATOM 239 CB VAL A 16 -9.370 -6.145 0.480 1.00 42.12 C ATOM 240 CG1 VAL A 16 -9.937 -7.435 -0.093 1.00 43.11 C ATOM 241 CG2 VAL A 16 -9.020 -6.317 1.952 1.00 44.24 C ATOM 0 H VAL A 16 -6.525 -6.123 0.939 1.00 2.41 H new ATOM 0 HA VAL A 16 -8.309 -5.893 -1.379 1.00 31.43 H new ATOM 0 HB VAL A 16 -10.134 -5.372 0.400 1.00 42.12 H new ATOM 0 HG11 VAL A 16 -10.808 -7.739 0.488 1.00 43.11 H new ATOM 0 HG12 VAL A 16 -10.231 -7.274 -1.130 1.00 43.11 H new ATOM 0 HG13 VAL A 16 -9.179 -8.217 -0.048 1.00 43.11 H new ATOM 0 HG21 VAL A 16 -9.905 -6.639 2.501 1.00 44.24 H new ATOM 0 HG22 VAL A 16 -8.236 -7.068 2.054 1.00 44.24 H new ATOM 0 HG23 VAL A 16 -8.668 -5.368 2.356 1.00 44.24 H new ATOM 251 N VAL A 17 -8.053 -3.425 -1.188 1.00 45.11 N ATOM 252 CA VAL A 17 -7.878 -1.980 -1.109 1.00 30.33 C ATOM 253 C VAL A 17 -8.873 -1.358 -0.136 1.00 63.52 C ATOM 254 O VAL A 17 -9.999 -1.028 -0.509 1.00 3.11 O ATOM 255 CB VAL A 17 -8.043 -1.312 -2.490 1.00 32.22 C ATOM 256 CG1 VAL A 17 -7.696 0.168 -2.412 1.00 52.00 C ATOM 257 CG2 VAL A 17 -7.183 -2.015 -3.531 1.00 3.11 C ATOM 0 H VAL A 17 -8.267 -3.776 -2.122 1.00 45.11 H new ATOM 0 HA VAL A 17 -6.863 -1.807 -0.750 1.00 30.33 H new ATOM 0 HB VAL A 17 -9.086 -1.402 -2.794 1.00 32.22 H new ATOM 0 HG11 VAL A 17 -7.818 0.623 -3.395 1.00 52.00 H new ATOM 0 HG12 VAL A 17 -8.358 0.660 -1.700 1.00 52.00 H new ATOM 0 HG13 VAL A 17 -6.663 0.283 -2.085 1.00 52.00 H new ATOM 0 HG21 VAL A 17 -7.313 -1.530 -4.498 1.00 3.11 H new ATOM 0 HG22 VAL A 17 -6.135 -1.960 -3.235 1.00 3.11 H new ATOM 0 HG23 VAL A 17 -7.484 -3.060 -3.606 1.00 3.11 H new ATOM 267 N ALA A 18 -8.447 -1.193 1.111 1.00 24.25 N ATOM 268 CA ALA A 18 -9.297 -0.600 2.136 1.00 24.50 C ATOM 269 C ALA A 18 -9.228 0.920 2.072 1.00 10.51 C ATOM 270 O ALA A 18 -10.188 1.613 2.408 1.00 72.45 O ATOM 271 CB ALA A 18 -8.888 -1.095 3.515 1.00 51.34 C ATOM 0 H ALA A 18 -7.518 -1.462 1.436 1.00 24.25 H new ATOM 0 HA ALA A 18 -10.327 -0.905 1.951 1.00 24.50 H new ATOM 0 HB1 ALA A 18 -9.532 -0.643 4.270 1.00 51.34 H new ATOM 0 HB2 ALA A 18 -8.987 -2.180 3.556 1.00 51.34 H new ATOM 0 HB3 ALA A 18 -7.852 -0.817 3.709 1.00 51.34 H new ATOM 277 N GLU A 19 -8.082 1.429 1.633 1.00 44.14 N ATOM 278 CA GLU A 19 -7.873 2.866 1.515 1.00 31.20 C ATOM 279 C GLU A 19 -7.175 3.195 0.200 1.00 13.33 C ATOM 280 O GLU A 19 -6.032 2.800 -0.019 1.00 51.44 O ATOM 281 CB GLU A 19 -7.037 3.378 2.689 1.00 2.32 C ATOM 282 CG GLU A 19 -7.537 2.904 4.044 1.00 73.04 C ATOM 283 CD GLU A 19 -7.632 4.027 5.058 1.00 2.05 C ATOM 284 OE1 GLU A 19 -6.601 4.350 5.684 1.00 60.55 O ATOM 285 OE2 GLU A 19 -8.738 4.584 5.224 1.00 12.41 O ATOM 0 H GLU A 19 -7.281 0.864 1.352 1.00 44.14 H new ATOM 0 HA GLU A 19 -8.845 3.358 1.531 1.00 31.20 H new ATOM 0 HB2 GLU A 19 -6.005 3.053 2.558 1.00 2.32 H new ATOM 0 HB3 GLU A 19 -7.033 4.468 2.673 1.00 2.32 H new ATOM 0 HG2 GLU A 19 -8.518 2.444 3.924 1.00 73.04 H new ATOM 0 HG3 GLU A 19 -6.868 2.132 4.424 1.00 73.04 H new ATOM 292 N GLU A 20 -7.868 3.921 -0.675 1.00 40.43 N ATOM 293 CA GLU A 20 -7.304 4.298 -1.967 1.00 21.44 C ATOM 294 C GLU A 20 -5.906 4.883 -1.794 1.00 4.42 C ATOM 295 O GLU A 20 -5.532 5.299 -0.699 1.00 22.04 O ATOM 296 CB GLU A 20 -8.213 5.307 -2.670 1.00 70.02 C ATOM 297 CG GLU A 20 -9.578 4.746 -3.033 1.00 42.32 C ATOM 298 CD GLU A 20 -10.402 5.710 -3.864 1.00 42.34 C ATOM 299 OE1 GLU A 20 -11.043 6.605 -3.273 1.00 12.54 O ATOM 300 OE2 GLU A 20 -10.406 5.571 -5.105 1.00 64.14 O ATOM 0 H GLU A 20 -8.817 4.258 -0.513 1.00 40.43 H new ATOM 0 HA GLU A 20 -7.230 3.402 -2.583 1.00 21.44 H new ATOM 0 HB2 GLU A 20 -8.346 6.175 -2.024 1.00 70.02 H new ATOM 0 HB3 GLU A 20 -7.720 5.657 -3.577 1.00 70.02 H new ATOM 0 HG2 GLU A 20 -9.449 3.815 -3.585 1.00 42.32 H new ATOM 0 HG3 GLU A 20 -10.121 4.503 -2.120 1.00 42.32 H new ATOM 307 N CYS A 21 -5.131 4.898 -2.873 1.00 30.53 N ATOM 308 CA CYS A 21 -3.773 5.419 -2.813 1.00 64.42 C ATOM 309 C CYS A 21 -3.748 6.925 -3.037 1.00 40.01 C ATOM 310 O CYS A 21 -4.510 7.461 -3.841 1.00 62.45 O ATOM 311 CB CYS A 21 -2.871 4.711 -3.826 1.00 45.44 C ATOM 312 SG CYS A 21 -3.242 5.078 -5.569 1.00 71.30 S ATOM 0 H CYS A 21 -5.418 4.558 -3.791 1.00 30.53 H new ATOM 0 HA CYS A 21 -3.388 5.221 -1.813 1.00 64.42 H new ATOM 0 HB2 CYS A 21 -1.836 4.987 -3.624 1.00 45.44 H new ATOM 0 HB3 CYS A 21 -2.950 3.635 -3.671 1.00 45.44 H new ATOM 317 N SER A 22 -2.869 7.602 -2.305 1.00 65.32 N ATOM 318 CA SER A 22 -2.742 9.051 -2.405 1.00 10.12 C ATOM 319 C SER A 22 -1.279 9.479 -2.469 1.00 65.14 C ATOM 320 O SER A 22 -0.379 8.697 -2.161 1.00 32.50 O ATOM 321 CB SER A 22 -3.433 9.728 -1.219 1.00 25.22 C ATOM 322 OG SER A 22 -4.773 10.065 -1.534 1.00 65.11 O ATOM 0 H SER A 22 -2.233 7.169 -1.635 1.00 65.32 H new ATOM 0 HA SER A 22 -3.227 9.364 -3.330 1.00 10.12 H new ATOM 0 HB2 SER A 22 -3.415 9.063 -0.356 1.00 25.22 H new ATOM 0 HB3 SER A 22 -2.885 10.628 -0.940 1.00 25.22 H new ATOM 0 HG SER A 22 -5.193 10.494 -0.760 1.00 65.11 H new ATOM 328 N PRO A 23 -1.026 10.736 -2.876 1.00 12.03 N ATOM 329 CA PRO A 23 0.332 11.279 -2.988 1.00 21.13 C ATOM 330 C PRO A 23 1.213 10.927 -1.795 1.00 45.21 C ATOM 331 O PRO A 23 0.720 10.580 -0.722 1.00 51.53 O ATOM 332 CB PRO A 23 0.093 12.786 -3.054 1.00 35.35 C ATOM 333 CG PRO A 23 -1.241 12.922 -3.703 1.00 55.13 C ATOM 334 CD PRO A 23 -2.048 11.732 -3.255 1.00 54.30 C ATOM 0 HA PRO A 23 0.864 10.872 -3.848 1.00 21.13 H new ATOM 0 HB2 PRO A 23 0.099 13.233 -2.060 1.00 35.35 H new ATOM 0 HB3 PRO A 23 0.869 13.286 -3.633 1.00 35.35 H new ATOM 0 HG2 PRO A 23 -1.724 13.854 -3.408 1.00 55.13 H new ATOM 0 HG3 PRO A 23 -1.146 12.942 -4.789 1.00 55.13 H new ATOM 0 HD2 PRO A 23 -2.695 11.981 -2.414 1.00 54.30 H new ATOM 0 HD3 PRO A 23 -2.691 11.361 -4.053 1.00 54.30 H new ATOM 342 N CYS A 24 2.523 11.017 -1.997 1.00 64.21 N ATOM 343 CA CYS A 24 3.489 10.707 -0.951 1.00 41.12 C ATOM 344 C CYS A 24 4.260 11.957 -0.537 1.00 42.30 C ATOM 345 O CYS A 24 4.959 12.564 -1.348 1.00 75.22 O ATOM 346 CB CYS A 24 4.458 9.632 -1.440 1.00 22.43 C ATOM 347 SG CYS A 24 3.650 8.083 -1.951 1.00 62.54 S ATOM 0 H CYS A 24 2.942 11.304 -2.882 1.00 64.21 H new ATOM 0 HA CYS A 24 2.948 10.335 -0.081 1.00 41.12 H new ATOM 0 HB2 CYS A 24 5.028 10.027 -2.281 1.00 22.43 H new ATOM 0 HB3 CYS A 24 5.172 9.413 -0.646 1.00 22.43 H new ATOM 352 N SER A 25 4.129 12.335 0.732 1.00 62.44 N ATOM 353 CA SER A 25 4.814 13.512 1.254 1.00 2.22 C ATOM 354 C SER A 25 6.322 13.400 1.052 1.00 70.25 C ATOM 355 O SER A 25 6.804 12.472 0.401 1.00 14.45 O ATOM 356 CB SER A 25 4.500 13.693 2.740 1.00 74.44 C ATOM 357 OG SER A 25 5.265 12.805 3.536 1.00 60.02 O ATOM 0 H SER A 25 3.555 11.843 1.417 1.00 62.44 H new ATOM 0 HA SER A 25 4.456 14.383 0.704 1.00 2.22 H new ATOM 0 HB2 SER A 25 4.707 14.721 3.036 1.00 74.44 H new ATOM 0 HB3 SER A 25 3.438 13.519 2.914 1.00 74.44 H new ATOM 0 HG SER A 25 5.047 12.942 4.481 1.00 60.02 H new ATOM 363 N ASN A 26 7.062 14.350 1.613 1.00 2.45 N ATOM 364 CA ASN A 26 8.515 14.359 1.494 1.00 61.34 C ATOM 365 C ASN A 26 9.126 13.140 2.178 1.00 52.52 C ATOM 366 O ASN A 26 10.176 12.647 1.769 1.00 3.14 O ATOM 367 CB ASN A 26 9.090 15.640 2.100 1.00 2.43 C ATOM 368 CG ASN A 26 8.977 16.825 1.160 1.00 24.53 C ATOM 369 OD1 ASN A 26 9.968 17.270 0.583 1.00 4.30 O ATOM 370 ND2 ASN A 26 7.764 17.342 1.003 1.00 71.53 N ATOM 0 H ASN A 26 6.679 15.124 2.155 1.00 2.45 H new ATOM 0 HA ASN A 26 8.767 14.322 0.434 1.00 61.34 H new ATOM 0 HB2 ASN A 26 8.567 15.866 3.029 1.00 2.43 H new ATOM 0 HB3 ASN A 26 10.138 15.480 2.354 1.00 2.43 H new ATOM 0 HD21 ASN A 26 7.626 18.141 0.384 1.00 71.53 H new ATOM 0 HD22 ASN A 26 6.970 16.941 1.502 1.00 71.53 H new ATOM 377 N PHE A 27 8.462 12.659 3.225 1.00 41.14 N ATOM 378 CA PHE A 27 8.941 11.499 3.967 1.00 41.32 C ATOM 379 C PHE A 27 8.311 10.213 3.438 1.00 71.23 C ATOM 380 O PHE A 27 8.931 9.150 3.465 1.00 42.14 O ATOM 381 CB PHE A 27 8.630 11.658 5.457 1.00 24.41 C ATOM 382 CG PHE A 27 9.762 11.242 6.354 1.00 14.35 C ATOM 383 CD1 PHE A 27 10.386 10.016 6.182 1.00 4.42 C ATOM 384 CD2 PHE A 27 10.201 12.077 7.369 1.00 64.20 C ATOM 385 CE1 PHE A 27 11.426 9.632 7.006 1.00 72.30 C ATOM 386 CE2 PHE A 27 11.241 11.698 8.196 1.00 5.30 C ATOM 387 CZ PHE A 27 11.855 10.473 8.014 1.00 64.12 C ATOM 0 H PHE A 27 7.591 13.055 3.578 1.00 41.14 H new ATOM 0 HA PHE A 27 10.021 11.434 3.832 1.00 41.32 H new ATOM 0 HB2 PHE A 27 8.381 12.700 5.659 1.00 24.41 H new ATOM 0 HB3 PHE A 27 7.748 11.066 5.701 1.00 24.41 H new ATOM 0 HD1 PHE A 27 10.055 9.354 5.395 1.00 4.42 H new ATOM 0 HD2 PHE A 27 9.725 13.035 7.515 1.00 64.20 H new ATOM 0 HE1 PHE A 27 11.904 8.674 6.862 1.00 72.30 H new ATOM 0 HE2 PHE A 27 11.574 12.358 8.984 1.00 5.30 H new ATOM 0 HZ PHE A 27 12.668 10.174 8.659 1.00 64.12 H new ATOM 397 N ARG A 28 7.077 10.319 2.956 1.00 22.22 N ATOM 398 CA ARG A 28 6.364 9.165 2.421 1.00 53.32 C ATOM 399 C ARG A 28 7.121 8.549 1.248 1.00 23.30 C ATOM 400 O ARG A 28 7.518 7.385 1.297 1.00 30.43 O ATOM 401 CB ARG A 28 4.957 9.567 1.980 1.00 15.32 C ATOM 402 CG ARG A 28 4.081 8.387 1.592 1.00 53.34 C ATOM 403 CD ARG A 28 3.024 8.102 2.647 1.00 33.12 C ATOM 404 NE ARG A 28 3.610 7.915 3.973 1.00 10.41 N ATOM 405 CZ ARG A 28 4.160 6.776 4.388 1.00 5.44 C ATOM 406 NH1 ARG A 28 4.203 5.720 3.585 1.00 3.24 N ATOM 407 NH2 ARG A 28 4.668 6.693 5.610 1.00 51.31 N ATOM 0 H ARG A 28 6.550 11.192 2.925 1.00 22.22 H new ATOM 0 HA ARG A 28 6.290 8.419 3.212 1.00 53.32 H new ATOM 0 HB2 ARG A 28 4.475 10.116 2.789 1.00 15.32 H new ATOM 0 HB3 ARG A 28 5.032 10.248 1.132 1.00 15.32 H new ATOM 0 HG2 ARG A 28 3.597 8.592 0.637 1.00 53.34 H new ATOM 0 HG3 ARG A 28 4.703 7.503 1.451 1.00 53.34 H new ATOM 0 HD2 ARG A 28 2.312 8.926 2.678 1.00 33.12 H new ATOM 0 HD3 ARG A 28 2.465 7.209 2.368 1.00 33.12 H new ATOM 0 HE ARG A 28 3.597 8.704 4.619 1.00 10.41 H new ATOM 0 HH11 ARG A 28 3.813 5.779 2.644 1.00 3.24 H new ATOM 0 HH12 ARG A 28 4.626 4.850 3.909 1.00 3.24 H new ATOM 0 HH21 ARG A 28 4.637 7.501 6.231 1.00 51.31 H new ATOM 0 HH22 ARG A 28 5.090 5.821 5.929 1.00 51.31 H new ATOM 421 N ALA A 29 7.315 9.336 0.196 1.00 64.15 N ATOM 422 CA ALA A 29 8.022 8.867 -0.990 1.00 43.54 C ATOM 423 C ALA A 29 9.466 8.495 -0.666 1.00 41.43 C ATOM 424 O ALA A 29 10.072 7.670 -1.349 1.00 0.32 O ATOM 425 CB ALA A 29 7.982 9.927 -2.081 1.00 22.10 C ATOM 0 H ALA A 29 6.993 10.302 0.140 1.00 64.15 H new ATOM 0 HA ALA A 29 7.518 7.969 -1.348 1.00 43.54 H new ATOM 0 HB1 ALA A 29 8.513 9.564 -2.961 1.00 22.10 H new ATOM 0 HB2 ALA A 29 6.946 10.139 -2.345 1.00 22.10 H new ATOM 0 HB3 ALA A 29 8.458 10.839 -1.720 1.00 22.10 H new ATOM 431 N LYS A 30 10.013 9.109 0.378 1.00 63.32 N ATOM 432 CA LYS A 30 11.387 8.843 0.788 1.00 21.21 C ATOM 433 C LYS A 30 11.588 7.366 1.112 1.00 71.31 C ATOM 434 O LYS A 30 12.404 6.688 0.487 1.00 20.25 O ATOM 435 CB LYS A 30 11.752 9.698 2.004 1.00 54.31 C ATOM 436 CG LYS A 30 12.393 11.028 1.642 1.00 43.22 C ATOM 437 CD LYS A 30 13.906 10.913 1.556 1.00 73.04 C ATOM 438 CE LYS A 30 14.375 10.778 0.116 1.00 54.22 C ATOM 439 NZ LYS A 30 14.713 9.369 -0.228 1.00 13.54 N ATOM 0 H LYS A 30 9.526 9.794 0.956 1.00 63.32 H new ATOM 0 HA LYS A 30 12.042 9.103 -0.043 1.00 21.21 H new ATOM 0 HB2 LYS A 30 10.852 9.885 2.589 1.00 54.31 H new ATOM 0 HB3 LYS A 30 12.435 9.136 2.641 1.00 54.31 H new ATOM 0 HG2 LYS A 30 11.999 11.375 0.687 1.00 43.22 H new ATOM 0 HG3 LYS A 30 12.126 11.777 2.388 1.00 43.22 H new ATOM 0 HD2 LYS A 30 14.365 11.792 2.008 1.00 73.04 H new ATOM 0 HD3 LYS A 30 14.239 10.049 2.131 1.00 73.04 H new ATOM 0 HE2 LYS A 30 13.595 11.139 -0.555 1.00 54.22 H new ATOM 0 HE3 LYS A 30 15.249 11.410 -0.042 1.00 54.22 H new ATOM 0 HZ1 LYS A 30 14.518 9.201 -1.236 1.00 13.54 H new ATOM 0 HZ2 LYS A 30 15.721 9.197 -0.037 1.00 13.54 H new ATOM 0 HZ3 LYS A 30 14.136 8.723 0.348 1.00 13.54 H new ATOM 453 N THR A 31 10.841 6.873 2.094 1.00 61.53 N ATOM 454 CA THR A 31 10.941 5.476 2.504 1.00 13.24 C ATOM 455 C THR A 31 10.055 4.586 1.639 1.00 42.45 C ATOM 456 O THR A 31 10.479 3.521 1.190 1.00 34.10 O ATOM 457 CB THR A 31 10.552 5.328 3.976 1.00 11.02 C ATOM 458 OG1 THR A 31 10.765 4.000 4.419 1.00 32.44 O ATOM 459 CG2 THR A 31 9.105 5.678 4.251 1.00 22.32 C ATOM 0 H THR A 31 10.160 7.419 2.621 1.00 61.53 H new ATOM 0 HA THR A 31 11.976 5.159 2.373 1.00 13.24 H new ATOM 0 HB THR A 31 11.187 6.031 4.515 1.00 11.02 H new ATOM 0 HG1 THR A 31 10.512 3.925 5.363 1.00 32.44 H new ATOM 0 HG21 THR A 31 8.896 5.552 5.313 1.00 22.32 H new ATOM 0 HG22 THR A 31 8.921 6.714 3.966 1.00 22.32 H new ATOM 0 HG23 THR A 31 8.455 5.021 3.672 1.00 22.32 H new ATOM 467 N THR A 32 8.822 5.027 1.414 1.00 45.15 N ATOM 468 CA THR A 32 7.872 4.270 0.608 1.00 43.11 C ATOM 469 C THR A 32 8.341 4.168 -0.845 1.00 2.54 C ATOM 470 O THR A 32 8.366 5.166 -1.565 1.00 63.31 O ATOM 471 CB THR A 32 6.493 4.929 0.664 1.00 61.10 C ATOM 472 OG1 THR A 32 6.206 5.375 1.978 1.00 32.05 O ATOM 473 CG2 THR A 32 5.370 4.010 0.236 1.00 2.45 C ATOM 0 H THR A 32 8.457 5.907 1.779 1.00 45.15 H new ATOM 0 HA THR A 32 7.808 3.262 1.019 1.00 43.11 H new ATOM 0 HB THR A 32 6.543 5.763 -0.036 1.00 61.10 H new ATOM 0 HG1 THR A 32 6.526 6.294 2.089 1.00 32.05 H new ATOM 0 HG21 THR A 32 4.421 4.542 0.300 1.00 2.45 H new ATOM 0 HG22 THR A 32 5.536 3.686 -0.791 1.00 2.45 H new ATOM 0 HG23 THR A 32 5.343 3.139 0.891 1.00 2.45 H new ATOM 481 N PRO A 33 8.720 2.957 -1.298 1.00 11.43 N ATOM 482 CA PRO A 33 9.186 2.739 -2.669 1.00 45.13 C ATOM 483 C PRO A 33 8.040 2.667 -3.676 1.00 31.43 C ATOM 484 O PRO A 33 8.261 2.731 -4.885 1.00 12.40 O ATOM 485 CB PRO A 33 9.899 1.392 -2.577 1.00 10.30 C ATOM 486 CG PRO A 33 9.178 0.662 -1.499 1.00 12.03 C ATOM 487 CD PRO A 33 8.724 1.706 -0.511 1.00 41.42 C ATOM 0 HA PRO A 33 9.816 3.556 -3.022 1.00 45.13 H new ATOM 0 HB2 PRO A 33 9.851 0.852 -3.523 1.00 10.30 H new ATOM 0 HB3 PRO A 33 10.954 1.517 -2.335 1.00 10.30 H new ATOM 0 HG2 PRO A 33 8.327 0.113 -1.903 1.00 12.03 H new ATOM 0 HG3 PRO A 33 9.830 -0.068 -1.021 1.00 12.03 H new ATOM 0 HD2 PRO A 33 7.734 1.479 -0.115 1.00 41.42 H new ATOM 0 HD3 PRO A 33 9.400 1.771 0.341 1.00 41.42 H new ATOM 495 N GLU A 34 6.817 2.534 -3.170 1.00 11.32 N ATOM 496 CA GLU A 34 5.638 2.453 -4.028 1.00 53.25 C ATOM 497 C GLU A 34 5.316 3.805 -4.665 1.00 10.23 C ATOM 498 O GLU A 34 4.437 3.900 -5.521 1.00 54.24 O ATOM 499 CB GLU A 34 4.435 1.957 -3.222 1.00 63.21 C ATOM 500 CG GLU A 34 4.212 0.457 -3.323 1.00 20.42 C ATOM 501 CD GLU A 34 4.941 -0.315 -2.240 1.00 61.21 C ATOM 502 OE1 GLU A 34 5.082 0.221 -1.121 1.00 71.10 O ATOM 503 OE2 GLU A 34 5.370 -1.456 -2.511 1.00 20.23 O ATOM 0 H GLU A 34 6.616 2.480 -2.171 1.00 11.32 H new ATOM 0 HA GLU A 34 5.855 1.746 -4.829 1.00 53.25 H new ATOM 0 HB2 GLU A 34 4.574 2.226 -2.175 1.00 63.21 H new ATOM 0 HB3 GLU A 34 3.539 2.473 -3.567 1.00 63.21 H new ATOM 0 HG2 GLU A 34 3.144 0.247 -3.258 1.00 20.42 H new ATOM 0 HG3 GLU A 34 4.546 0.109 -4.300 1.00 20.42 H new ATOM 510 N CYS A 35 6.027 4.849 -4.245 1.00 34.03 N ATOM 511 CA CYS A 35 5.807 6.190 -4.777 1.00 51.31 C ATOM 512 C CYS A 35 6.761 6.489 -5.932 1.00 2.43 C ATOM 513 O CYS A 35 7.082 7.648 -6.198 1.00 20.32 O ATOM 514 CB CYS A 35 5.990 7.228 -3.671 1.00 24.41 C ATOM 515 SG CYS A 35 5.192 6.775 -2.097 1.00 51.41 S ATOM 0 H CYS A 35 6.760 4.791 -3.538 1.00 34.03 H new ATOM 0 HA CYS A 35 4.786 6.240 -5.156 1.00 51.31 H new ATOM 0 HB2 CYS A 35 7.056 7.376 -3.498 1.00 24.41 H new ATOM 0 HB3 CYS A 35 5.587 8.182 -4.011 1.00 24.41 H new ATOM 520 N GLY A 36 7.215 5.440 -6.611 1.00 63.22 N ATOM 521 CA GLY A 36 8.131 5.618 -7.722 1.00 52.33 C ATOM 522 C GLY A 36 7.432 5.699 -9.068 1.00 55.01 C ATOM 523 O GLY A 36 7.711 6.602 -9.857 1.00 64.32 O ATOM 0 H GLY A 36 6.965 4.471 -6.412 1.00 63.22 H new ATOM 0 HA2 GLY A 36 8.709 6.528 -7.565 1.00 52.33 H new ATOM 0 HA3 GLY A 36 8.839 4.789 -7.737 1.00 52.33 H new ATOM 527 N PRO A 37 6.520 4.757 -9.372 1.00 73.14 N ATOM 528 CA PRO A 37 5.804 4.737 -10.646 1.00 23.15 C ATOM 529 C PRO A 37 4.564 5.627 -10.650 1.00 63.30 C ATOM 530 O PRO A 37 4.357 6.409 -11.577 1.00 0.41 O ATOM 531 CB PRO A 37 5.411 3.269 -10.784 1.00 62.32 C ATOM 532 CG PRO A 37 5.234 2.784 -9.383 1.00 11.42 C ATOM 533 CD PRO A 37 6.128 3.630 -8.506 1.00 1.33 C ATOM 0 HA PRO A 37 6.413 5.121 -11.464 1.00 23.15 H new ATOM 0 HB2 PRO A 37 4.492 3.159 -11.359 1.00 62.32 H new ATOM 0 HB3 PRO A 37 6.182 2.701 -11.304 1.00 62.32 H new ATOM 0 HG2 PRO A 37 4.193 2.874 -9.073 1.00 11.42 H new ATOM 0 HG3 PRO A 37 5.501 1.730 -9.303 1.00 11.42 H new ATOM 0 HD2 PRO A 37 5.602 3.975 -7.616 1.00 1.33 H new ATOM 0 HD3 PRO A 37 6.998 3.069 -8.164 1.00 1.33 H new ATOM 541 N THR A 38 3.739 5.500 -9.616 1.00 72.51 N ATOM 542 CA THR A 38 2.516 6.293 -9.515 1.00 5.33 C ATOM 543 C THR A 38 2.689 7.459 -8.550 1.00 31.43 C ATOM 544 O THR A 38 2.146 8.542 -8.768 1.00 73.30 O ATOM 545 CB THR A 38 1.344 5.421 -9.048 1.00 71.42 C ATOM 546 OG1 THR A 38 0.275 6.227 -8.584 1.00 73.30 O ATOM 547 CG2 THR A 38 1.711 4.466 -7.933 1.00 44.04 C ATOM 0 H THR A 38 3.893 4.858 -8.838 1.00 72.51 H new ATOM 0 HA THR A 38 2.303 6.688 -10.508 1.00 5.33 H new ATOM 0 HB THR A 38 1.054 4.838 -9.922 1.00 71.42 H new ATOM 0 HG1 THR A 38 -0.515 5.667 -8.433 1.00 73.30 H new ATOM 0 HG21 THR A 38 0.835 3.881 -7.652 1.00 44.04 H new ATOM 0 HG22 THR A 38 2.501 3.796 -8.273 1.00 44.04 H new ATOM 0 HG23 THR A 38 2.061 5.032 -7.070 1.00 44.04 H new ATOM 555 N GLY A 39 3.419 7.221 -7.467 1.00 33.13 N ATOM 556 CA GLY A 39 3.613 8.255 -6.468 1.00 62.14 C ATOM 557 C GLY A 39 2.470 8.280 -5.467 1.00 14.14 C ATOM 558 O GLY A 39 2.511 9.012 -4.479 1.00 32.31 O ATOM 0 H GLY A 39 3.879 6.334 -7.263 1.00 33.13 H new ATOM 0 HA2 GLY A 39 4.554 8.085 -5.944 1.00 62.14 H new ATOM 0 HA3 GLY A 39 3.691 9.226 -6.957 1.00 62.14 H new ATOM 562 N TYR A 40 1.451 7.464 -5.732 1.00 12.43 N ATOM 563 CA TYR A 40 0.283 7.364 -4.870 1.00 72.12 C ATOM 564 C TYR A 40 0.276 6.009 -4.169 1.00 52.23 C ATOM 565 O TYR A 40 0.345 4.968 -4.824 1.00 63.24 O ATOM 566 CB TYR A 40 -0.991 7.526 -5.702 1.00 3.43 C ATOM 567 CG TYR A 40 -1.210 8.929 -6.226 1.00 2.20 C ATOM 568 CD1 TYR A 40 -0.227 9.583 -6.958 1.00 71.14 C ATOM 569 CD2 TYR A 40 -2.407 9.597 -5.992 1.00 11.45 C ATOM 570 CE1 TYR A 40 -0.428 10.863 -7.440 1.00 4.45 C ATOM 571 CE2 TYR A 40 -2.615 10.876 -6.472 1.00 41.14 C ATOM 572 CZ TYR A 40 -1.624 11.505 -7.194 1.00 61.44 C ATOM 573 OH TYR A 40 -1.828 12.779 -7.673 1.00 3.50 O ATOM 0 H TYR A 40 1.415 6.856 -6.550 1.00 12.43 H new ATOM 0 HA TYR A 40 0.321 8.154 -4.120 1.00 72.12 H new ATOM 0 HB2 TYR A 40 -0.952 6.836 -6.545 1.00 3.43 H new ATOM 0 HB3 TYR A 40 -1.849 7.238 -5.094 1.00 3.43 H new ATOM 0 HD1 TYR A 40 0.710 9.083 -7.154 1.00 71.14 H new ATOM 0 HD2 TYR A 40 -3.186 9.108 -5.426 1.00 11.45 H new ATOM 0 HE1 TYR A 40 0.347 11.358 -8.006 1.00 4.45 H new ATOM 0 HE2 TYR A 40 -3.551 11.381 -6.282 1.00 41.14 H new ATOM 0 HH TYR A 40 -2.722 13.087 -7.414 1.00 3.50 H new ATOM 583 N VAL A 41 0.204 6.015 -2.842 1.00 42.43 N ATOM 584 CA VAL A 41 0.202 4.767 -2.084 1.00 62.13 C ATOM 585 C VAL A 41 -1.109 4.553 -1.333 1.00 74.32 C ATOM 586 O VAL A 41 -1.599 5.445 -0.641 1.00 3.13 O ATOM 587 CB VAL A 41 1.372 4.712 -1.086 1.00 24.30 C ATOM 588 CG1 VAL A 41 2.702 4.816 -1.815 1.00 2.21 C ATOM 589 CG2 VAL A 41 1.241 5.808 -0.039 1.00 64.44 C ATOM 0 H VAL A 41 0.147 6.860 -2.273 1.00 42.43 H new ATOM 0 HA VAL A 41 0.317 3.968 -2.816 1.00 62.13 H new ATOM 0 HB VAL A 41 1.339 3.751 -0.573 1.00 24.30 H new ATOM 0 HG11 VAL A 41 3.517 4.775 -1.092 1.00 2.21 H new ATOM 0 HG12 VAL A 41 2.798 3.988 -2.517 1.00 2.21 H new ATOM 0 HG13 VAL A 41 2.746 5.760 -2.359 1.00 2.21 H new ATOM 0 HG21 VAL A 41 2.079 5.750 0.656 1.00 64.44 H new ATOM 0 HG22 VAL A 41 1.243 6.782 -0.529 1.00 64.44 H new ATOM 0 HG23 VAL A 41 0.307 5.679 0.508 1.00 64.44 H new ATOM 599 N GLU A 42 -1.661 3.351 -1.479 1.00 61.52 N ATOM 600 CA GLU A 42 -2.915 2.979 -0.828 1.00 3.23 C ATOM 601 C GLU A 42 -2.659 2.117 0.404 1.00 23.24 C ATOM 602 O GLU A 42 -1.516 1.786 0.718 1.00 50.54 O ATOM 603 CB GLU A 42 -3.811 2.216 -1.811 1.00 62.53 C ATOM 604 CG GLU A 42 -3.056 1.215 -2.668 1.00 13.02 C ATOM 605 CD GLU A 42 -3.804 -0.093 -2.844 1.00 72.20 C ATOM 606 OE1 GLU A 42 -4.980 -0.167 -2.431 1.00 2.41 O ATOM 607 OE2 GLU A 42 -3.212 -1.045 -3.396 1.00 31.14 O ATOM 0 H GLU A 42 -1.254 2.610 -2.049 1.00 61.52 H new ATOM 0 HA GLU A 42 -3.415 3.894 -0.512 1.00 3.23 H new ATOM 0 HB2 GLU A 42 -4.586 1.692 -1.252 1.00 62.53 H new ATOM 0 HB3 GLU A 42 -4.315 2.931 -2.461 1.00 62.53 H new ATOM 0 HG2 GLU A 42 -2.865 1.654 -3.648 1.00 13.02 H new ATOM 0 HG3 GLU A 42 -2.085 1.015 -2.214 1.00 13.02 H new ATOM 614 N LYS A 43 -3.737 1.748 1.092 1.00 11.22 N ATOM 615 CA LYS A 43 -3.637 0.915 2.284 1.00 62.41 C ATOM 616 C LYS A 43 -4.401 -0.392 2.093 1.00 53.12 C ATOM 617 O LYS A 43 -5.595 -0.476 2.387 1.00 1.11 O ATOM 618 CB LYS A 43 -4.173 1.660 3.508 1.00 42.13 C ATOM 619 CG LYS A 43 -3.352 1.433 4.766 1.00 13.50 C ATOM 620 CD LYS A 43 -3.441 2.620 5.711 1.00 11.04 C ATOM 621 CE LYS A 43 -4.464 2.382 6.810 1.00 11.11 C ATOM 622 NZ LYS A 43 -3.987 1.382 7.805 1.00 54.40 N ATOM 0 H LYS A 43 -4.690 2.014 0.843 1.00 11.22 H new ATOM 0 HA LYS A 43 -2.584 0.684 2.448 1.00 62.41 H new ATOM 0 HB2 LYS A 43 -4.200 2.728 3.290 1.00 42.13 H new ATOM 0 HB3 LYS A 43 -5.200 1.346 3.693 1.00 42.13 H new ATOM 0 HG2 LYS A 43 -3.704 0.535 5.274 1.00 13.50 H new ATOM 0 HG3 LYS A 43 -2.310 1.259 4.496 1.00 13.50 H new ATOM 0 HD2 LYS A 43 -2.464 2.806 6.156 1.00 11.04 H new ATOM 0 HD3 LYS A 43 -3.711 3.514 5.149 1.00 11.04 H new ATOM 0 HE2 LYS A 43 -4.679 3.323 7.316 1.00 11.11 H new ATOM 0 HE3 LYS A 43 -5.399 2.037 6.368 1.00 11.11 H new ATOM 0 HZ1 LYS A 43 -4.559 1.454 8.671 1.00 54.40 H new ATOM 0 HZ2 LYS A 43 -4.079 0.425 7.408 1.00 54.40 H new ATOM 0 HZ3 LYS A 43 -2.989 1.567 8.033 1.00 54.40 H new ATOM 636 N ILE A 44 -3.703 -1.405 1.597 1.00 32.43 N ATOM 637 CA ILE A 44 -4.308 -2.711 1.361 1.00 61.52 C ATOM 638 C ILE A 44 -4.138 -3.620 2.574 1.00 63.40 C ATOM 639 O ILE A 44 -3.070 -3.661 3.185 1.00 33.33 O ATOM 640 CB ILE A 44 -3.701 -3.398 0.120 1.00 31.32 C ATOM 641 CG1 ILE A 44 -2.196 -3.614 0.302 1.00 72.31 C ATOM 642 CG2 ILE A 44 -3.970 -2.567 -1.126 1.00 10.33 C ATOM 643 CD1 ILE A 44 -1.853 -4.860 1.090 1.00 31.45 C ATOM 0 H ILE A 44 -2.715 -1.348 1.350 1.00 32.43 H new ATOM 0 HA ILE A 44 -5.370 -2.543 1.185 1.00 61.52 H new ATOM 0 HB ILE A 44 -4.174 -4.373 0.000 1.00 31.32 H new ATOM 0 HG12 ILE A 44 -1.725 -3.674 -0.679 1.00 72.31 H new ATOM 0 HG13 ILE A 44 -1.771 -2.746 0.807 1.00 72.31 H new ATOM 0 HG21 ILE A 44 -3.537 -3.063 -1.995 1.00 10.33 H new ATOM 0 HG22 ILE A 44 -5.046 -2.461 -1.268 1.00 10.33 H new ATOM 0 HG23 ILE A 44 -3.521 -1.581 -1.010 1.00 10.33 H new ATOM 0 HD11 ILE A 44 -0.770 -4.948 1.179 1.00 31.45 H new ATOM 0 HD12 ILE A 44 -2.294 -4.795 2.084 1.00 31.45 H new ATOM 0 HD13 ILE A 44 -2.247 -5.736 0.575 1.00 31.45 H new ATOM 655 N THR A 45 -5.198 -4.344 2.920 1.00 55.41 N ATOM 656 CA THR A 45 -5.166 -5.252 4.063 1.00 51.25 C ATOM 657 C THR A 45 -5.218 -6.704 3.602 1.00 40.22 C ATOM 658 O THR A 45 -5.991 -7.052 2.709 1.00 1.12 O ATOM 659 CB THR A 45 -6.336 -4.961 5.004 1.00 15.12 C ATOM 660 OG1 THR A 45 -6.476 -3.568 5.216 1.00 3.01 O ATOM 661 CG2 THR A 45 -6.192 -5.619 6.360 1.00 42.42 C ATOM 0 H THR A 45 -6.090 -4.320 2.426 1.00 55.41 H new ATOM 0 HA THR A 45 -4.230 -5.092 4.599 1.00 51.25 H new ATOM 0 HB THR A 45 -7.214 -5.375 4.508 1.00 15.12 H new ATOM 0 HG1 THR A 45 -7.231 -3.403 5.819 1.00 3.01 H new ATOM 0 HG21 THR A 45 -7.055 -5.372 6.978 1.00 42.42 H new ATOM 0 HG22 THR A 45 -6.133 -6.700 6.235 1.00 42.42 H new ATOM 0 HG23 THR A 45 -5.284 -5.259 6.844 1.00 42.42 H new ATOM 669 N CYS A 46 -4.392 -7.548 4.211 1.00 64.32 N ATOM 670 CA CYS A 46 -4.350 -8.961 3.852 1.00 13.53 C ATOM 671 C CYS A 46 -5.270 -9.786 4.740 1.00 55.44 C ATOM 672 O CYS A 46 -5.091 -9.844 5.956 1.00 70.35 O ATOM 673 CB CYS A 46 -2.919 -9.498 3.943 1.00 22.14 C ATOM 674 SG CYS A 46 -1.806 -8.835 2.659 1.00 51.55 S ATOM 0 H CYS A 46 -3.745 -7.280 4.953 1.00 64.32 H new ATOM 0 HA CYS A 46 -4.699 -9.049 2.823 1.00 13.53 H new ATOM 0 HB2 CYS A 46 -2.511 -9.257 4.925 1.00 22.14 H new ATOM 0 HB3 CYS A 46 -2.942 -10.585 3.866 1.00 22.14 H new ATOM 679 N SER A 47 -6.249 -10.438 4.120 1.00 45.25 N ATOM 680 CA SER A 47 -7.192 -11.278 4.848 1.00 42.35 C ATOM 681 C SER A 47 -6.444 -12.271 5.729 1.00 14.03 C ATOM 682 O SER A 47 -6.943 -12.697 6.771 1.00 21.44 O ATOM 683 CB SER A 47 -8.099 -12.025 3.870 1.00 63.32 C ATOM 684 OG SER A 47 -8.884 -12.995 4.541 1.00 14.35 O ATOM 0 H SER A 47 -6.409 -10.400 3.113 1.00 45.25 H new ATOM 0 HA SER A 47 -7.808 -10.640 5.482 1.00 42.35 H new ATOM 0 HB2 SER A 47 -8.750 -11.316 3.359 1.00 63.32 H new ATOM 0 HB3 SER A 47 -7.493 -12.510 3.105 1.00 63.32 H new ATOM 0 HG SER A 47 -9.456 -13.458 3.894 1.00 14.35 H new ATOM 690 N SER A 48 -5.234 -12.623 5.304 1.00 3.45 N ATOM 691 CA SER A 48 -4.402 -13.550 6.050 1.00 4.33 C ATOM 692 C SER A 48 -3.577 -12.799 7.088 1.00 11.24 C ATOM 693 O SER A 48 -2.586 -12.149 6.758 1.00 45.14 O ATOM 694 CB SER A 48 -3.484 -14.326 5.104 1.00 32.31 C ATOM 695 OG SER A 48 -3.891 -15.678 4.993 1.00 44.11 O ATOM 0 H SER A 48 -4.810 -12.277 4.443 1.00 3.45 H new ATOM 0 HA SER A 48 -5.049 -14.261 6.564 1.00 4.33 H new ATOM 0 HB2 SER A 48 -3.493 -13.859 4.119 1.00 32.31 H new ATOM 0 HB3 SER A 48 -2.458 -14.281 5.469 1.00 32.31 H new ATOM 0 HG SER A 48 -3.289 -16.152 4.382 1.00 44.11 H new ATOM 701 N SER A 49 -4.016 -12.889 8.339 1.00 21.11 N ATOM 702 CA SER A 49 -3.354 -12.225 9.465 1.00 51.02 C ATOM 703 C SER A 49 -3.740 -10.751 9.542 1.00 25.33 C ATOM 704 O SER A 49 -3.162 -9.997 10.324 1.00 51.41 O ATOM 705 CB SER A 49 -1.825 -12.355 9.377 1.00 14.34 C ATOM 706 OG SER A 49 -1.341 -13.302 10.314 1.00 42.14 O ATOM 0 H SER A 49 -4.842 -13.425 8.605 1.00 21.11 H new ATOM 0 HA SER A 49 -3.693 -12.726 10.372 1.00 51.02 H new ATOM 0 HB2 SER A 49 -1.540 -12.657 8.369 1.00 14.34 H new ATOM 0 HB3 SER A 49 -1.363 -11.385 9.563 1.00 14.34 H new ATOM 0 HG SER A 49 -0.366 -13.369 10.238 1.00 42.14 H new ATOM 712 N LYS A 50 -4.715 -10.340 8.727 1.00 72.14 N ATOM 713 CA LYS A 50 -5.164 -8.950 8.708 1.00 20.52 C ATOM 714 C LYS A 50 -3.969 -8.006 8.774 1.00 2.24 C ATOM 715 O LYS A 50 -3.698 -7.400 9.810 1.00 33.43 O ATOM 716 CB LYS A 50 -6.113 -8.683 9.879 1.00 22.21 C ATOM 717 CG LYS A 50 -7.580 -8.670 9.480 1.00 61.25 C ATOM 718 CD LYS A 50 -7.967 -7.357 8.818 1.00 54.41 C ATOM 719 CE LYS A 50 -9.472 -7.146 8.836 1.00 54.43 C ATOM 720 NZ LYS A 50 -9.830 -5.710 9.002 1.00 32.11 N ATOM 0 H LYS A 50 -5.206 -10.950 8.074 1.00 72.14 H new ATOM 0 HA LYS A 50 -5.699 -8.771 7.775 1.00 20.52 H new ATOM 0 HB2 LYS A 50 -5.959 -9.446 10.642 1.00 22.21 H new ATOM 0 HB3 LYS A 50 -5.859 -7.724 10.331 1.00 22.21 H new ATOM 0 HG2 LYS A 50 -7.779 -9.496 8.797 1.00 61.25 H new ATOM 0 HG3 LYS A 50 -8.199 -8.830 10.363 1.00 61.25 H new ATOM 0 HD2 LYS A 50 -7.477 -6.531 9.332 1.00 54.41 H new ATOM 0 HD3 LYS A 50 -7.610 -7.348 7.788 1.00 54.41 H new ATOM 0 HE2 LYS A 50 -9.902 -7.522 7.908 1.00 54.43 H new ATOM 0 HE3 LYS A 50 -9.910 -7.726 9.649 1.00 54.43 H new ATOM 0 HZ1 LYS A 50 -10.865 -5.609 9.009 1.00 32.11 H new ATOM 0 HZ2 LYS A 50 -9.441 -5.357 9.900 1.00 32.11 H new ATOM 0 HZ3 LYS A 50 -9.434 -5.160 8.213 1.00 32.11 H new ATOM 734 N ARG A 51 -3.248 -7.902 7.665 1.00 1.11 N ATOM 735 CA ARG A 51 -2.070 -7.051 7.602 1.00 14.13 C ATOM 736 C ARG A 51 -2.252 -5.931 6.586 1.00 53.14 C ATOM 737 O ARG A 51 -2.454 -6.180 5.397 1.00 22.30 O ATOM 738 CB ARG A 51 -0.839 -7.891 7.259 1.00 42.52 C ATOM 739 CG ARG A 51 0.258 -7.820 8.310 1.00 52.54 C ATOM 740 CD ARG A 51 1.514 -8.541 7.851 1.00 73.22 C ATOM 741 NE ARG A 51 2.674 -8.195 8.669 1.00 64.03 N ATOM 742 CZ ARG A 51 3.793 -8.914 8.710 1.00 42.13 C ATOM 743 NH1 ARG A 51 3.910 -10.018 7.982 1.00 21.42 N ATOM 744 NH2 ARG A 51 4.801 -8.528 9.482 1.00 50.42 N ATOM 0 H ARG A 51 -3.459 -8.397 6.798 1.00 1.11 H new ATOM 0 HA ARG A 51 -1.927 -6.591 8.580 1.00 14.13 H new ATOM 0 HB2 ARG A 51 -1.142 -8.930 7.132 1.00 42.52 H new ATOM 0 HB3 ARG A 51 -0.437 -7.557 6.303 1.00 42.52 H new ATOM 0 HG2 ARG A 51 0.493 -6.777 8.523 1.00 52.54 H new ATOM 0 HG3 ARG A 51 -0.098 -8.263 9.240 1.00 52.54 H new ATOM 0 HD2 ARG A 51 1.349 -9.618 7.892 1.00 73.22 H new ATOM 0 HD3 ARG A 51 1.716 -8.289 6.810 1.00 73.22 H new ATOM 0 HE ARG A 51 2.623 -7.353 9.242 1.00 64.03 H new ATOM 0 HH11 ARG A 51 3.139 -10.320 7.386 1.00 21.42 H new ATOM 0 HH12 ARG A 51 4.771 -10.564 8.018 1.00 21.42 H new ATOM 0 HH21 ARG A 51 4.718 -7.681 10.044 1.00 50.42 H new ATOM 0 HH22 ARG A 51 5.659 -9.079 9.514 1.00 50.42 H new ATOM 758 N ASN A 52 -2.175 -4.697 7.068 1.00 34.42 N ATOM 759 CA ASN A 52 -2.326 -3.527 6.212 1.00 23.12 C ATOM 760 C ASN A 52 -0.972 -3.056 5.698 1.00 31.12 C ATOM 761 O ASN A 52 -0.200 -2.437 6.431 1.00 2.31 O ATOM 762 CB ASN A 52 -3.021 -2.394 6.970 1.00 20.24 C ATOM 763 CG ASN A 52 -2.242 -1.957 8.196 1.00 4.31 C ATOM 764 OD1 ASN A 52 -1.436 -1.030 8.135 1.00 5.34 O ATOM 765 ND2 ASN A 52 -2.483 -2.625 9.318 1.00 3.21 N ATOM 0 H ASN A 52 -2.008 -4.480 8.051 1.00 34.42 H new ATOM 0 HA ASN A 52 -2.943 -3.810 5.359 1.00 23.12 H new ATOM 0 HB2 ASN A 52 -3.153 -1.542 6.303 1.00 20.24 H new ATOM 0 HB3 ASN A 52 -4.016 -2.719 7.272 1.00 20.24 H new ATOM 0 HD21 ASN A 52 -1.991 -2.376 10.176 1.00 3.21 H new ATOM 0 HD22 ASN A 52 -3.161 -3.387 9.322 1.00 3.21 H new ATOM 772 N GLU A 53 -0.688 -3.354 4.435 1.00 41.33 N ATOM 773 CA GLU A 53 0.575 -2.962 3.825 1.00 4.05 C ATOM 774 C GLU A 53 0.401 -1.708 2.976 1.00 61.35 C ATOM 775 O GLU A 53 -0.721 -1.315 2.652 1.00 75.32 O ATOM 776 CB GLU A 53 1.130 -4.104 2.971 1.00 12.24 C ATOM 777 CG GLU A 53 2.327 -4.804 3.594 1.00 2.20 C ATOM 778 CD GLU A 53 3.434 -3.841 3.971 1.00 62.15 C ATOM 779 OE1 GLU A 53 4.295 -3.559 3.111 1.00 35.21 O ATOM 780 OE2 GLU A 53 3.443 -3.368 5.127 1.00 30.34 O ATOM 0 H GLU A 53 -1.316 -3.866 3.815 1.00 41.33 H new ATOM 0 HA GLU A 53 1.284 -2.741 4.623 1.00 4.05 H new ATOM 0 HB2 GLU A 53 0.340 -4.836 2.800 1.00 12.24 H new ATOM 0 HB3 GLU A 53 1.417 -3.711 1.996 1.00 12.24 H new ATOM 0 HG2 GLU A 53 2.004 -5.346 4.483 1.00 2.20 H new ATOM 0 HG3 GLU A 53 2.716 -5.543 2.894 1.00 2.20 H new ATOM 787 N PHE A 54 1.516 -1.083 2.618 1.00 62.12 N ATOM 788 CA PHE A 54 1.487 0.127 1.806 1.00 52.31 C ATOM 789 C PHE A 54 1.773 -0.193 0.342 1.00 20.21 C ATOM 790 O PHE A 54 2.920 -0.414 -0.043 1.00 71.11 O ATOM 791 CB PHE A 54 2.507 1.141 2.328 1.00 31.23 C ATOM 792 CG PHE A 54 1.947 2.082 3.356 1.00 44.21 C ATOM 793 CD1 PHE A 54 1.404 1.596 4.535 1.00 53.04 C ATOM 794 CD2 PHE A 54 1.962 3.451 3.144 1.00 60.55 C ATOM 795 CE1 PHE A 54 0.888 2.458 5.484 1.00 20.43 C ATOM 796 CE2 PHE A 54 1.447 4.318 4.088 1.00 31.14 C ATOM 797 CZ PHE A 54 0.909 3.821 5.259 1.00 5.43 C ATOM 0 H PHE A 54 2.452 -1.394 2.877 1.00 62.12 H new ATOM 0 HA PHE A 54 0.488 0.558 1.876 1.00 52.31 H new ATOM 0 HB2 PHE A 54 3.352 0.605 2.760 1.00 31.23 H new ATOM 0 HB3 PHE A 54 2.893 1.720 1.489 1.00 31.23 H new ATOM 0 HD1 PHE A 54 1.384 0.531 4.714 1.00 53.04 H new ATOM 0 HD2 PHE A 54 2.381 3.845 2.230 1.00 60.55 H new ATOM 0 HE1 PHE A 54 0.469 2.067 6.400 1.00 20.43 H new ATOM 0 HE2 PHE A 54 1.465 5.383 3.911 1.00 31.14 H new ATOM 0 HZ PHE A 54 0.505 4.497 5.998 1.00 5.43 H new ATOM 807 N LYS A 55 0.720 -0.214 -0.466 1.00 44.01 N ATOM 808 CA LYS A 55 0.852 -0.507 -1.889 1.00 73.11 C ATOM 809 C LYS A 55 0.665 0.758 -2.721 1.00 63.12 C ATOM 810 O LYS A 55 0.386 1.827 -2.183 1.00 60.32 O ATOM 811 CB LYS A 55 -0.171 -1.567 -2.306 1.00 13.23 C ATOM 812 CG LYS A 55 0.455 -2.897 -2.692 1.00 41.25 C ATOM 813 CD LYS A 55 -0.308 -3.566 -3.824 1.00 62.10 C ATOM 814 CE LYS A 55 0.429 -3.437 -5.147 1.00 31.24 C ATOM 815 NZ LYS A 55 -0.061 -2.280 -5.946 1.00 13.13 N ATOM 0 H LYS A 55 -0.236 -0.032 -0.160 1.00 44.01 H new ATOM 0 HA LYS A 55 1.856 -0.892 -2.069 1.00 73.11 H new ATOM 0 HB2 LYS A 55 -0.870 -1.728 -1.485 1.00 13.23 H new ATOM 0 HB3 LYS A 55 -0.750 -1.189 -3.148 1.00 13.23 H new ATOM 0 HG2 LYS A 55 1.490 -2.739 -2.994 1.00 41.25 H new ATOM 0 HG3 LYS A 55 0.473 -3.557 -1.825 1.00 41.25 H new ATOM 0 HD2 LYS A 55 -0.456 -4.620 -3.591 1.00 62.10 H new ATOM 0 HD3 LYS A 55 -1.297 -3.117 -3.912 1.00 62.10 H new ATOM 0 HE2 LYS A 55 1.496 -3.322 -4.958 1.00 31.24 H new ATOM 0 HE3 LYS A 55 0.305 -4.354 -5.723 1.00 31.24 H new ATOM 0 HZ1 LYS A 55 0.642 -2.038 -6.674 1.00 13.13 H new ATOM 0 HZ2 LYS A 55 -0.961 -2.530 -6.403 1.00 13.13 H new ATOM 0 HZ3 LYS A 55 -0.206 -1.462 -5.320 1.00 13.13 H new ATOM 829 N SER A 56 0.817 0.628 -4.034 1.00 61.14 N ATOM 830 CA SER A 56 0.659 1.762 -4.940 1.00 14.20 C ATOM 831 C SER A 56 -0.452 1.490 -5.947 1.00 33.41 C ATOM 832 O SER A 56 -0.545 0.391 -6.495 1.00 61.31 O ATOM 833 CB SER A 56 1.973 2.044 -5.674 1.00 42.24 C ATOM 834 OG SER A 56 2.826 0.913 -5.645 1.00 4.04 O ATOM 0 H SER A 56 1.050 -0.251 -4.496 1.00 61.14 H new ATOM 0 HA SER A 56 0.389 2.638 -4.350 1.00 14.20 H new ATOM 0 HB2 SER A 56 1.764 2.319 -6.708 1.00 42.24 H new ATOM 0 HB3 SER A 56 2.475 2.894 -5.213 1.00 42.24 H new ATOM 0 HG SER A 56 3.657 1.118 -6.122 1.00 4.04 H new ATOM 840 N CYS A 57 -1.294 2.490 -6.194 1.00 64.24 N ATOM 841 CA CYS A 57 -2.391 2.329 -7.146 1.00 63.31 C ATOM 842 C CYS A 57 -2.444 3.502 -8.117 1.00 53.51 C ATOM 843 O CYS A 57 -1.613 4.408 -8.058 1.00 2.13 O ATOM 844 CB CYS A 57 -3.733 2.168 -6.407 1.00 44.32 C ATOM 845 SG CYS A 57 -4.655 3.712 -6.068 1.00 74.43 S ATOM 0 H CYS A 57 -1.240 3.409 -5.755 1.00 64.24 H new ATOM 0 HA CYS A 57 -2.209 1.422 -7.723 1.00 63.31 H new ATOM 0 HB2 CYS A 57 -4.372 1.509 -6.995 1.00 44.32 H new ATOM 0 HB3 CYS A 57 -3.544 1.666 -5.458 1.00 44.32 H new ATOM 850 N ARG A 58 -3.426 3.481 -9.009 1.00 31.41 N ATOM 851 CA ARG A 58 -3.585 4.546 -9.990 1.00 62.35 C ATOM 852 C ARG A 58 -4.637 5.548 -9.528 1.00 33.04 C ATOM 853 O ARG A 58 -5.784 5.183 -9.272 1.00 54.43 O ATOM 854 CB ARG A 58 -3.972 3.969 -11.354 1.00 21.10 C ATOM 855 CG ARG A 58 -3.424 2.574 -11.613 1.00 44.23 C ATOM 856 CD ARG A 58 -3.976 1.989 -12.902 1.00 3.11 C ATOM 857 NE ARG A 58 -3.223 0.815 -13.337 1.00 31.04 N ATOM 858 CZ ARG A 58 -3.376 -0.400 -12.814 1.00 14.44 C ATOM 859 NH1 ARG A 58 -4.253 -0.604 -11.838 1.00 70.32 N ATOM 860 NH2 ARG A 58 -2.652 -1.413 -13.268 1.00 52.21 N ATOM 0 H ARG A 58 -4.123 2.739 -9.073 1.00 31.41 H new ATOM 0 HA ARG A 58 -2.630 5.062 -10.088 1.00 62.35 H new ATOM 0 HB2 ARG A 58 -5.059 3.941 -11.430 1.00 21.10 H new ATOM 0 HB3 ARG A 58 -3.615 4.640 -12.135 1.00 21.10 H new ATOM 0 HG2 ARG A 58 -2.336 2.614 -11.667 1.00 44.23 H new ATOM 0 HG3 ARG A 58 -3.678 1.921 -10.778 1.00 44.23 H new ATOM 0 HD2 ARG A 58 -5.021 1.716 -12.758 1.00 3.11 H new ATOM 0 HD3 ARG A 58 -3.950 2.747 -13.685 1.00 3.11 H new ATOM 0 HE ARG A 58 -2.540 0.933 -14.085 1.00 31.04 H new ATOM 0 HH11 ARG A 58 -4.813 0.172 -11.485 1.00 70.32 H new ATOM 0 HH12 ARG A 58 -4.366 -1.537 -11.441 1.00 70.32 H new ATOM 0 HH21 ARG A 58 -1.977 -1.262 -14.018 1.00 52.21 H new ATOM 0 HH22 ARG A 58 -2.769 -2.344 -12.867 1.00 52.21 H new ATOM 874 N SER A 59 -4.239 6.810 -9.419 1.00 52.53 N ATOM 875 CA SER A 59 -5.149 7.863 -8.983 1.00 74.44 C ATOM 876 C SER A 59 -5.890 8.472 -10.170 1.00 41.43 C ATOM 877 O SER A 59 -6.991 9.004 -10.019 1.00 4.30 O ATOM 878 CB SER A 59 -4.378 8.949 -8.230 1.00 45.24 C ATOM 879 OG SER A 59 -4.939 9.176 -6.949 1.00 1.43 O ATOM 0 H SER A 59 -3.293 7.129 -9.626 1.00 52.53 H new ATOM 0 HA SER A 59 -5.885 7.419 -8.313 1.00 74.44 H new ATOM 0 HB2 SER A 59 -3.334 8.653 -8.126 1.00 45.24 H new ATOM 0 HB3 SER A 59 -4.391 9.875 -8.806 1.00 45.24 H new ATOM 0 HG SER A 59 -4.401 9.840 -6.469 1.00 1.43 H new