USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -179:sc= 0 (180deg=-0.000689) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.4 K(o=-1.4,f=-0.0048) USER MOD Single : A 16 THR OG1 : rot 46:sc= 0.0849 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0531 USER MOD Single : A 25 GLN : amide:sc= -0.032 X(o=-0.032,f=-0.49) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.281 -0.022 -0.174 1.00 0.00 N ATOM 2 CA SER A 1 2.084 -0.020 -1.391 1.00 0.00 C ATOM 3 C SER A 1 2.414 -1.445 -1.826 1.00 0.00 C ATOM 4 O SER A 1 3.582 -1.819 -1.929 1.00 0.00 O ATOM 5 CB SER A 1 3.375 0.771 -1.174 1.00 0.00 C ATOM 6 OG SER A 1 3.944 1.166 -2.410 1.00 0.00 O ATOM 0 H1 SER A 1 1.054 0.957 0.094 1.00 0.00 H new ATOM 0 H3 SER A 1 1.816 -0.476 0.594 1.00 0.00 H new ATOM 0 HA SER A 1 1.503 0.457 -2.180 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.168 1.652 -0.567 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.089 0.163 -0.619 1.00 0.00 H new ATOM 0 HG SER A 1 4.767 1.671 -2.245 1.00 0.00 H new ATOM 12 N TRP A 2 1.376 -2.234 -2.080 1.00 0.00 N ATOM 13 CA TRP A 2 1.555 -3.618 -2.504 1.00 0.00 C ATOM 14 C TRP A 2 2.613 -3.720 -3.597 1.00 0.00 C ATOM 15 O TRP A 2 2.663 -2.910 -4.522 1.00 0.00 O ATOM 16 CB TRP A 2 0.230 -4.195 -3.004 1.00 0.00 C ATOM 17 CG TRP A 2 0.342 -5.609 -3.489 1.00 0.00 C ATOM 18 CD1 TRP A 2 -0.024 -6.738 -2.815 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.858 -6.042 -4.752 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.233 -7.848 -3.583 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.774 -7.448 -4.777 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.381 -5.380 -5.866 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.194 -8.200 -5.871 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.798 -6.127 -6.951 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.702 -7.525 -6.947 1.00 0.00 C ATOM 0 H TRP A 2 0.403 -1.939 -2.000 1.00 0.00 H new ATOM 0 HA TRP A 2 1.892 -4.195 -1.643 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.503 -4.152 -2.199 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.148 -3.570 -3.813 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.453 -6.756 -1.824 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.051 -8.813 -3.309 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.458 -4.303 -5.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.121 -9.278 -5.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.205 -5.625 -7.817 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.036 -8.081 -7.811 1.00 0.00 H new ATOM 36 N PRO A 3 3.478 -4.739 -3.491 1.00 0.00 N ATOM 37 CA PRO A 3 3.428 -5.710 -2.394 1.00 0.00 C ATOM 38 C PRO A 3 3.835 -5.097 -1.059 1.00 0.00 C ATOM 39 O PRO A 3 3.225 -5.376 -0.026 1.00 0.00 O ATOM 40 CB PRO A 3 4.436 -6.780 -2.821 1.00 0.00 C ATOM 41 CG PRO A 3 5.385 -6.069 -3.723 1.00 0.00 C ATOM 42 CD PRO A 3 4.573 -5.022 -4.434 1.00 0.00 C ATOM 0 HA PRO A 3 2.420 -6.094 -2.235 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.952 -7.204 -1.959 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.943 -7.605 -3.336 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.197 -5.615 -3.155 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.840 -6.759 -4.433 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.163 -4.130 -4.644 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.196 -5.387 -5.390 1.00 0.00 H new ATOM 50 N ILE A 4 4.868 -4.262 -1.087 1.00 0.00 N ATOM 51 CA ILE A 4 5.355 -3.609 0.122 1.00 0.00 C ATOM 52 C ILE A 4 4.200 -3.054 0.950 1.00 0.00 C ATOM 53 O ILE A 4 3.117 -2.792 0.427 1.00 0.00 O ATOM 54 CB ILE A 4 6.330 -2.464 -0.210 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.407 -2.949 -1.183 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.964 -1.922 1.063 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.103 -4.215 -0.733 1.00 0.00 C ATOM 0 H ILE A 4 5.384 -4.022 -1.933 1.00 0.00 H new ATOM 0 HA ILE A 4 5.882 -4.368 0.700 1.00 0.00 H new ATOM 0 HB ILE A 4 5.772 -1.658 -0.686 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.953 -3.121 -2.159 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.150 -2.162 -1.312 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.651 -1.113 0.812 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.185 -1.544 1.725 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.511 -2.720 1.565 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.853 -4.500 -1.471 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.587 -4.042 0.228 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.371 -5.016 -0.632 1.00 0.00 H new ATOM 69 N CYS A 5 4.440 -2.875 2.245 1.00 0.00 N ATOM 70 CA CYS A 5 3.422 -2.350 3.146 1.00 0.00 C ATOM 71 C CYS A 5 3.912 -1.083 3.841 1.00 0.00 C ATOM 72 O CYS A 5 5.104 -0.929 4.108 1.00 0.00 O ATOM 73 CB CYS A 5 3.042 -3.403 4.189 1.00 0.00 C ATOM 74 SG CYS A 5 1.597 -4.414 3.732 1.00 0.00 S ATOM 0 H CYS A 5 5.331 -3.086 2.694 1.00 0.00 H new ATOM 0 HA CYS A 5 2.542 -2.101 2.554 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.895 -4.061 4.353 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.838 -2.904 5.136 1.00 0.00 H new ATOM 79 N LYS A 6 2.984 -0.177 4.132 1.00 0.00 N ATOM 80 CA LYS A 6 3.320 1.076 4.797 1.00 0.00 C ATOM 81 C LYS A 6 2.109 1.642 5.533 1.00 0.00 C ATOM 82 O LYS A 6 0.984 1.578 5.037 1.00 0.00 O ATOM 83 CB LYS A 6 3.834 2.096 3.779 1.00 0.00 C ATOM 84 CG LYS A 6 5.342 2.066 3.598 1.00 0.00 C ATOM 85 CD LYS A 6 5.731 1.459 2.260 1.00 0.00 C ATOM 86 CE LYS A 6 7.209 1.661 1.965 1.00 0.00 C ATOM 87 NZ LYS A 6 7.429 2.690 0.912 1.00 0.00 N ATOM 0 H LYS A 6 1.993 -0.288 3.917 1.00 0.00 H new ATOM 0 HA LYS A 6 4.105 0.873 5.526 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.357 1.909 2.817 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.534 3.095 4.095 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.738 3.079 3.668 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.795 1.490 4.405 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.502 0.393 2.262 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.135 1.911 1.467 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.724 1.960 2.878 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.648 0.716 1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.449 2.798 0.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.959 2.393 0.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.033 3.599 1.226 1.00 0.00 H new ATOM 101 N ARG A 7 2.348 2.198 6.716 1.00 0.00 N ATOM 102 CA ARG A 7 1.277 2.776 7.519 1.00 0.00 C ATOM 103 C ARG A 7 0.922 4.175 7.025 1.00 0.00 C ATOM 104 O ARG A 7 -0.110 4.375 6.385 1.00 0.00 O ATOM 105 CB ARG A 7 1.688 2.833 8.991 1.00 0.00 C ATOM 106 CG ARG A 7 0.708 3.595 9.868 1.00 0.00 C ATOM 107 CD ARG A 7 0.499 2.900 11.204 1.00 0.00 C ATOM 108 NE ARG A 7 0.256 3.852 12.285 1.00 0.00 N ATOM 109 CZ ARG A 7 -0.026 3.492 13.532 1.00 0.00 C ATOM 110 NH1 ARG A 7 -0.099 2.208 13.854 1.00 0.00 N ATOM 111 NH2 ARG A 7 -0.235 4.417 14.460 1.00 0.00 N ATOM 0 H ARG A 7 3.274 2.261 7.140 1.00 0.00 H new ATOM 0 HA ARG A 7 0.398 2.139 7.419 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.788 1.816 9.371 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.670 3.300 9.067 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.079 4.606 10.037 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.247 3.688 9.352 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.345 2.215 11.128 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.377 2.299 11.441 1.00 0.00 H new ATOM 0 HE ARG A 7 0.306 4.848 12.070 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.062 1.494 13.143 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.316 1.934 14.812 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.179 5.406 14.216 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.452 4.139 15.417 1.00 0.00 H new ATOM 125 N ASN A 8 1.783 5.141 7.327 1.00 0.00 N ATOM 126 CA ASN A 8 1.560 6.522 6.915 1.00 0.00 C ATOM 127 C ASN A 8 2.370 6.854 5.665 1.00 0.00 C ATOM 128 O ASN A 8 2.688 8.014 5.409 1.00 0.00 O ATOM 129 CB ASN A 8 1.932 7.481 8.047 1.00 0.00 C ATOM 130 CG ASN A 8 0.750 7.809 8.938 1.00 0.00 C ATOM 131 OD1 ASN A 8 0.527 8.968 9.291 1.00 0.00 O ATOM 132 ND2 ASN A 8 -0.015 6.788 9.307 1.00 0.00 N ATOM 0 H ASN A 8 2.642 4.993 7.856 1.00 0.00 H new ATOM 0 HA ASN A 8 0.502 6.639 6.683 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.725 7.038 8.649 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.331 8.403 7.623 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.825 6.948 9.906 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.207 5.844 8.991 1.00 0.00 H new ATOM 139 N GLY A 9 2.700 5.826 4.889 1.00 0.00 N ATOM 140 CA GLY A 9 3.469 6.029 3.676 1.00 0.00 C ATOM 141 C GLY A 9 4.962 5.900 3.907 1.00 0.00 C ATOM 142 O GLY A 9 5.765 6.360 3.094 1.00 0.00 O ATOM 0 H GLY A 9 2.448 4.856 5.079 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.157 5.303 2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.251 7.018 3.273 1.00 0.00 H new ATOM 146 N LEU A 10 5.335 5.276 5.019 1.00 0.00 N ATOM 147 CA LEU A 10 6.742 5.089 5.356 1.00 0.00 C ATOM 148 C LEU A 10 7.018 3.644 5.759 1.00 0.00 C ATOM 149 O LEU A 10 6.140 2.930 6.243 1.00 0.00 O ATOM 150 CB LEU A 10 7.144 6.033 6.491 1.00 0.00 C ATOM 151 CG LEU A 10 6.862 7.518 6.261 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.351 8.168 7.537 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.112 8.227 5.762 1.00 0.00 C ATOM 0 H LEU A 10 4.683 4.891 5.702 1.00 0.00 H new ATOM 0 HA LEU A 10 7.336 5.320 4.472 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.624 5.721 7.397 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.211 5.911 6.677 1.00 0.00 H new ATOM 0 HG LEU A 10 6.089 7.608 5.498 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.156 9.225 7.354 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.430 7.678 7.851 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.101 8.068 8.322 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.893 9.283 5.604 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.906 8.128 6.502 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.434 7.778 4.822 1.00 0.00 H new ATOM 165 N PRO A 11 8.269 3.202 5.557 1.00 0.00 N ATOM 166 CA PRO A 11 8.691 1.840 5.895 1.00 0.00 C ATOM 167 C PRO A 11 8.747 1.607 7.401 1.00 0.00 C ATOM 168 O PRO A 11 9.826 1.542 7.990 1.00 0.00 O ATOM 169 CB PRO A 11 10.092 1.742 5.286 1.00 0.00 C ATOM 170 CG PRO A 11 10.581 3.148 5.232 1.00 0.00 C ATOM 171 CD PRO A 11 9.366 3.999 4.984 1.00 0.00 C ATOM 0 HA PRO A 11 7.994 1.092 5.518 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.746 1.119 5.896 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.061 1.295 4.292 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.069 3.428 6.165 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.316 3.276 4.437 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.451 4.972 5.468 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.215 4.184 3.920 1.00 0.00 H new ATOM 179 N VAL A 12 7.577 1.481 8.020 1.00 0.00 N ATOM 180 CA VAL A 12 7.493 1.254 9.457 1.00 0.00 C ATOM 181 C VAL A 12 6.914 -0.123 9.763 1.00 0.00 C ATOM 182 O VAL A 12 7.162 -0.691 10.827 1.00 0.00 O ATOM 183 CB VAL A 12 6.629 2.327 10.146 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.157 3.719 9.835 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.174 2.192 9.721 1.00 0.00 C ATOM 0 H VAL A 12 6.674 1.532 7.548 1.00 0.00 H new ATOM 0 HA VAL A 12 8.509 1.312 9.846 1.00 0.00 H new ATOM 0 HB VAL A 12 6.685 2.177 11.224 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.534 4.464 10.330 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.183 3.808 10.193 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.134 3.885 8.758 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.578 2.958 10.217 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.098 2.316 8.641 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.803 1.206 10.000 1.00 0.00 H new ATOM 195 N CYS A 13 6.140 -0.655 8.823 1.00 0.00 N ATOM 196 CA CYS A 13 5.525 -1.966 8.990 1.00 0.00 C ATOM 197 C CYS A 13 6.522 -3.079 8.679 1.00 0.00 C ATOM 198 O CYS A 13 6.503 -4.137 9.307 1.00 0.00 O ATOM 199 CB CYS A 13 4.299 -2.097 8.083 1.00 0.00 C ATOM 200 SG CYS A 13 3.229 -0.623 8.063 1.00 0.00 S ATOM 0 H CYS A 13 5.924 -0.198 7.937 1.00 0.00 H new ATOM 0 HA CYS A 13 5.212 -2.063 10.030 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.633 -2.304 7.066 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.711 -2.956 8.407 1.00 0.00 H new ATOM 205 N GLY A 14 7.393 -2.831 7.706 1.00 0.00 N ATOM 206 CA GLY A 14 8.386 -3.820 7.329 1.00 0.00 C ATOM 207 C GLY A 14 7.767 -5.164 6.995 1.00 0.00 C ATOM 208 O GLY A 14 8.189 -6.195 7.518 1.00 0.00 O ATOM 0 H GLY A 14 7.429 -1.963 7.172 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.947 -3.457 6.468 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.099 -3.944 8.144 1.00 0.00 H new ATOM 212 N GLU A 15 6.765 -5.151 6.122 1.00 0.00 N ATOM 213 CA GLU A 15 6.086 -6.378 5.722 1.00 0.00 C ATOM 214 C GLU A 15 5.690 -6.325 4.249 1.00 0.00 C ATOM 215 O GLU A 15 5.709 -5.262 3.626 1.00 0.00 O ATOM 216 CB GLU A 15 4.845 -6.607 6.587 1.00 0.00 C ATOM 217 CG GLU A 15 3.869 -5.443 6.571 1.00 0.00 C ATOM 218 CD GLU A 15 3.007 -5.387 7.818 1.00 0.00 C ATOM 219 OE1 GLU A 15 3.224 -6.217 8.726 1.00 0.00 O ATOM 220 OE2 GLU A 15 2.117 -4.515 7.885 1.00 0.00 O ATOM 0 H GLU A 15 6.406 -4.306 5.679 1.00 0.00 H new ATOM 0 HA GLU A 15 6.777 -7.208 5.865 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.332 -7.505 6.242 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.158 -6.794 7.614 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.424 -4.510 6.475 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.227 -5.524 5.694 1.00 0.00 H new ATOM 227 N THR A 16 5.330 -7.479 3.697 1.00 0.00 N ATOM 228 CA THR A 16 4.931 -7.566 2.298 1.00 0.00 C ATOM 229 C THR A 16 3.625 -8.337 2.146 1.00 0.00 C ATOM 230 O THR A 16 3.570 -9.542 2.396 1.00 0.00 O ATOM 231 CB THR A 16 6.018 -8.246 1.444 1.00 0.00 C ATOM 232 OG1 THR A 16 6.526 -9.399 2.125 1.00 0.00 O ATOM 233 CG2 THR A 16 7.157 -7.281 1.150 1.00 0.00 C ATOM 0 H THR A 16 5.307 -8.367 4.198 1.00 0.00 H new ATOM 0 HA THR A 16 4.790 -6.544 1.946 1.00 0.00 H new ATOM 0 HB THR A 16 5.569 -8.552 0.499 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.779 -9.925 2.479 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.913 -7.783 0.546 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.772 -6.418 0.606 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.604 -6.949 2.087 1.00 0.00 H new ATOM 241 N CYS A 17 2.574 -7.637 1.733 1.00 0.00 N ATOM 242 CA CYS A 17 1.267 -8.255 1.547 1.00 0.00 C ATOM 243 C CYS A 17 1.133 -8.832 0.140 1.00 0.00 C ATOM 244 O CYS A 17 1.517 -8.197 -0.843 1.00 0.00 O ATOM 245 CB CYS A 17 0.155 -7.234 1.799 1.00 0.00 C ATOM 246 SG CYS A 17 0.222 -5.778 0.707 1.00 0.00 S ATOM 0 H CYS A 17 2.602 -6.640 1.520 1.00 0.00 H new ATOM 0 HA CYS A 17 1.173 -9.069 2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.810 -7.725 1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.210 -6.901 2.835 1.00 0.00 H new ATOM 251 N THR A 18 0.586 -10.040 0.051 1.00 0.00 N ATOM 252 CA THR A 18 0.402 -10.703 -1.233 1.00 0.00 C ATOM 253 C THR A 18 -1.068 -11.018 -1.484 1.00 0.00 C ATOM 254 O THR A 18 -1.400 -11.846 -2.334 1.00 0.00 O ATOM 255 CB THR A 18 1.216 -12.008 -1.314 1.00 0.00 C ATOM 256 OG1 THR A 18 1.301 -12.613 -0.019 1.00 0.00 O ATOM 257 CG2 THR A 18 2.616 -11.741 -1.847 1.00 0.00 C ATOM 0 H THR A 18 0.262 -10.579 0.854 1.00 0.00 H new ATOM 0 HA THR A 18 0.759 -10.013 -1.998 1.00 0.00 H new ATOM 0 HB THR A 18 0.707 -12.686 -1.999 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.819 -13.443 -0.079 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.172 -12.677 -1.895 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.549 -11.307 -2.845 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.132 -11.047 -1.183 1.00 0.00 H new ATOM 265 N LEU A 19 -1.946 -10.355 -0.740 1.00 0.00 N ATOM 266 CA LEU A 19 -3.383 -10.564 -0.882 1.00 0.00 C ATOM 267 C LEU A 19 -4.126 -9.232 -0.914 1.00 0.00 C ATOM 268 O LEU A 19 -5.355 -9.195 -0.867 1.00 0.00 O ATOM 269 CB LEU A 19 -3.908 -11.427 0.266 1.00 0.00 C ATOM 270 CG LEU A 19 -3.000 -11.540 1.491 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.838 -10.185 2.162 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.555 -12.561 2.474 1.00 0.00 C ATOM 0 H LEU A 19 -1.688 -9.668 -0.032 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.559 -11.080 -1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.869 -11.024 0.587 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.095 -12.430 -0.117 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.018 -11.879 1.161 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.189 -10.285 3.032 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.395 -9.481 1.458 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.814 -9.817 2.478 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.896 -12.628 3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.549 -12.252 2.798 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.618 -13.535 1.990 1.00 0.00 H new ATOM 284 N GLY A 20 -3.372 -8.141 -0.997 1.00 0.00 N ATOM 285 CA GLY A 20 -3.977 -6.822 -1.036 1.00 0.00 C ATOM 286 C GLY A 20 -4.392 -6.333 0.337 1.00 0.00 C ATOM 287 O GLY A 20 -5.452 -5.726 0.495 1.00 0.00 O ATOM 0 H GLY A 20 -2.353 -8.146 -1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.271 -6.115 -1.472 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.849 -6.845 -1.689 1.00 0.00 H new ATOM 291 N THR A 21 -3.556 -6.599 1.336 1.00 0.00 N ATOM 292 CA THR A 21 -3.843 -6.185 2.704 1.00 0.00 C ATOM 293 C THR A 21 -2.739 -6.631 3.656 1.00 0.00 C ATOM 294 O THR A 21 -2.463 -7.823 3.788 1.00 0.00 O ATOM 295 CB THR A 21 -5.188 -6.755 3.193 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.342 -6.512 4.595 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.274 -8.249 2.919 1.00 0.00 C ATOM 0 H THR A 21 -2.674 -7.099 1.223 1.00 0.00 H new ATOM 0 HA THR A 21 -3.898 -5.096 2.700 1.00 0.00 H new ATOM 0 HB THR A 21 -5.989 -6.255 2.648 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.200 -6.876 4.898 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.232 -8.629 3.273 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.186 -8.428 1.847 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.465 -8.762 3.440 1.00 0.00 H new ATOM 305 N CYS A 22 -2.110 -5.665 4.318 1.00 0.00 N ATOM 306 CA CYS A 22 -1.036 -5.957 5.260 1.00 0.00 C ATOM 307 C CYS A 22 -1.492 -6.966 6.310 1.00 0.00 C ATOM 308 O CYS A 22 -2.689 -7.168 6.513 1.00 0.00 O ATOM 309 CB CYS A 22 -0.564 -4.672 5.943 1.00 0.00 C ATOM 310 SG CYS A 22 0.083 -3.415 4.794 1.00 0.00 S ATOM 0 H CYS A 22 -2.326 -4.673 4.219 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.206 -6.390 4.702 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.396 -4.244 6.503 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.212 -4.922 6.667 1.00 0.00 H new ATOM 315 N SER A 23 -0.529 -7.597 6.974 1.00 0.00 N ATOM 316 CA SER A 23 -0.831 -8.588 8.000 1.00 0.00 C ATOM 317 C SER A 23 -1.250 -7.911 9.302 1.00 0.00 C ATOM 318 O SER A 23 -2.176 -8.359 9.979 1.00 0.00 O ATOM 319 CB SER A 23 0.384 -9.485 8.247 1.00 0.00 C ATOM 320 OG SER A 23 0.009 -10.850 8.293 1.00 0.00 O ATOM 0 H SER A 23 0.467 -7.440 6.820 1.00 0.00 H new ATOM 0 HA SER A 23 -1.660 -9.201 7.645 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.119 -9.333 7.456 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.862 -9.204 9.185 1.00 0.00 H new ATOM 0 HG SER A 23 0.803 -11.402 8.450 1.00 0.00 H new ATOM 326 N THR A 24 -0.560 -6.828 9.647 1.00 0.00 N ATOM 327 CA THR A 24 -0.859 -6.089 10.867 1.00 0.00 C ATOM 328 C THR A 24 -2.154 -5.298 10.728 1.00 0.00 C ATOM 329 O THR A 24 -2.768 -5.279 9.662 1.00 0.00 O ATOM 330 CB THR A 24 0.284 -5.122 11.231 1.00 0.00 C ATOM 331 OG1 THR A 24 0.081 -4.598 12.549 1.00 0.00 O ATOM 332 CG2 THR A 24 0.364 -3.978 10.232 1.00 0.00 C ATOM 0 H THR A 24 0.209 -6.444 9.099 1.00 0.00 H new ATOM 0 HA THR A 24 -0.971 -6.825 11.663 1.00 0.00 H new ATOM 0 HB THR A 24 1.222 -5.676 11.201 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.812 -3.986 12.774 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.178 -3.309 10.510 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.547 -4.378 9.235 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.576 -3.426 10.234 1.00 0.00 H new ATOM 340 N GLN A 25 -2.563 -4.646 11.811 1.00 0.00 N ATOM 341 CA GLN A 25 -3.787 -3.852 11.809 1.00 0.00 C ATOM 342 C GLN A 25 -3.470 -2.363 11.903 1.00 0.00 C ATOM 343 O GLN A 25 -3.139 -1.856 12.974 1.00 0.00 O ATOM 344 CB GLN A 25 -4.692 -4.268 12.969 1.00 0.00 C ATOM 345 CG GLN A 25 -5.685 -5.359 12.605 1.00 0.00 C ATOM 346 CD GLN A 25 -5.386 -6.675 13.296 1.00 0.00 C ATOM 347 OE1 GLN A 25 -4.226 -7.030 13.505 1.00 0.00 O ATOM 348 NE2 GLN A 25 -6.434 -7.408 13.655 1.00 0.00 N ATOM 0 H GLN A 25 -2.065 -4.651 12.701 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.307 -4.035 10.869 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.072 -4.614 13.796 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.239 -3.394 13.324 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.690 -5.033 12.872 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.674 -5.509 11.525 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.379 -7.076 13.462 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.294 -8.303 14.123 1.00 0.00 H new ATOM 357 N GLY A 26 -3.574 -1.668 10.774 1.00 0.00 N ATOM 358 CA GLY A 26 -3.295 -0.244 10.751 1.00 0.00 C ATOM 359 C GLY A 26 -2.421 0.156 9.579 1.00 0.00 C ATOM 360 O GLY A 26 -2.354 1.332 9.218 1.00 0.00 O ATOM 0 H GLY A 26 -3.846 -2.066 9.875 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.235 0.307 10.704 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.804 0.042 11.681 1.00 0.00 H new ATOM 364 N CYS A 27 -1.747 -0.822 8.984 1.00 0.00 N ATOM 365 CA CYS A 27 -0.871 -0.566 7.847 1.00 0.00 C ATOM 366 C CYS A 27 -1.618 -0.761 6.530 1.00 0.00 C ATOM 367 O CYS A 27 -2.621 -1.472 6.471 1.00 0.00 O ATOM 368 CB CYS A 27 0.347 -1.490 7.897 1.00 0.00 C ATOM 369 SG CYS A 27 1.593 -1.012 9.136 1.00 0.00 S ATOM 0 H CYS A 27 -1.791 -1.800 9.271 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.536 0.470 7.904 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.011 -2.505 8.108 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.817 -1.508 6.913 1.00 0.00 H new ATOM 374 N THR A 28 -1.121 -0.124 5.475 1.00 0.00 N ATOM 375 CA THR A 28 -1.740 -0.225 4.159 1.00 0.00 C ATOM 376 C THR A 28 -0.706 -0.559 3.089 1.00 0.00 C ATOM 377 O THR A 28 0.430 -0.088 3.141 1.00 0.00 O ATOM 378 CB THR A 28 -2.457 1.082 3.774 1.00 0.00 C ATOM 379 OG1 THR A 28 -3.148 0.914 2.531 1.00 0.00 O ATOM 380 CG2 THR A 28 -1.465 2.230 3.656 1.00 0.00 C ATOM 0 H THR A 28 -0.291 0.468 5.506 1.00 0.00 H new ATOM 0 HA THR A 28 -2.473 -1.030 4.215 1.00 0.00 H new ATOM 0 HB THR A 28 -3.174 1.321 4.559 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.603 1.749 2.294 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.995 3.142 3.383 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.961 2.375 4.612 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.727 1.996 2.889 1.00 0.00 H new ATOM 388 N CYS A 29 -1.108 -1.374 2.120 1.00 0.00 N ATOM 389 CA CYS A 29 -0.217 -1.771 1.036 1.00 0.00 C ATOM 390 C CYS A 29 0.002 -0.618 0.061 1.00 0.00 C ATOM 391 O CYS A 29 -0.837 -0.354 -0.801 1.00 0.00 O ATOM 392 CB CYS A 29 -0.790 -2.979 0.293 1.00 0.00 C ATOM 393 SG CYS A 29 -1.101 -4.426 1.356 1.00 0.00 S ATOM 0 H CYS A 29 -2.045 -1.773 2.063 1.00 0.00 H new ATOM 0 HA CYS A 29 0.744 -2.043 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.724 -2.687 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.099 -3.266 -0.500 1.00 0.00 H new TER 398 CYS A 29