USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 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+ -164:sc= 0 (180deg=-0.103) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0903) USER MOD Single : A 8 ASN : amide:sc= -1.71 K(o=-1.7,f=-0.25) USER MOD Single : A 16 THR OG1 : rot 37:sc= 0.129 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 -41:sc= 0.571 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.121 0.005 -0.089 1.00 0.00 N ATOM 2 CA SER A 1 1.948 0.093 -1.287 1.00 0.00 C ATOM 3 C SER A 1 2.352 -1.297 -1.771 1.00 0.00 C ATOM 4 O SER A 1 3.537 -1.596 -1.914 1.00 0.00 O ATOM 5 CB SER A 1 3.197 0.932 -1.010 1.00 0.00 C ATOM 6 OG SER A 1 3.722 1.475 -2.208 1.00 0.00 O ATOM 0 H1 SER A 1 0.639 0.913 0.067 1.00 0.00 H new ATOM 0 H3 SER A 1 1.721 -0.214 0.732 1.00 0.00 H new ATOM 0 HA SER A 1 1.362 0.575 -2.069 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.951 1.738 -0.319 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.953 0.315 -0.525 1.00 0.00 H new ATOM 0 HG SER A 1 4.519 2.008 -2.004 1.00 0.00 H new ATOM 12 N TRP A 2 1.357 -2.140 -2.021 1.00 0.00 N ATOM 13 CA TRP A 2 1.608 -3.499 -2.490 1.00 0.00 C ATOM 14 C TRP A 2 2.671 -3.511 -3.582 1.00 0.00 C ATOM 15 O TRP A 2 2.685 -2.666 -4.478 1.00 0.00 O ATOM 16 CB TRP A 2 0.315 -4.126 -3.013 1.00 0.00 C ATOM 17 CG TRP A 2 0.502 -5.513 -3.550 1.00 0.00 C ATOM 18 CD1 TRP A 2 0.193 -6.685 -2.920 1.00 0.00 C ATOM 19 CD2 TRP A 2 1.043 -5.872 -4.826 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.510 -7.750 -3.727 1.00 0.00 N ATOM 21 CE2 TRP A 2 1.032 -7.279 -4.902 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.534 -5.143 -5.912 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.494 -7.967 -6.021 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.992 -5.827 -7.021 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.969 -7.227 -7.070 1.00 0.00 C ATOM 0 H TRP A 2 0.370 -1.908 -1.907 1.00 0.00 H new ATOM 0 HA TRP A 2 1.974 -4.086 -1.647 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.419 -4.152 -2.208 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.096 -3.492 -3.799 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.237 -6.763 -1.932 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.378 -8.733 -3.489 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.555 -4.064 -5.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.478 -9.046 -6.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.375 -5.273 -7.865 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.333 -7.732 -7.952 1.00 0.00 H new ATOM 36 N PRO A 3 3.585 -4.490 -3.509 1.00 0.00 N ATOM 37 CA PRO A 3 3.580 -5.500 -2.447 1.00 0.00 C ATOM 38 C PRO A 3 3.954 -4.916 -1.089 1.00 0.00 C ATOM 39 O PRO A 3 3.316 -5.213 -0.078 1.00 0.00 O ATOM 40 CB PRO A 3 4.640 -6.504 -2.907 1.00 0.00 C ATOM 41 CG PRO A 3 5.555 -5.716 -3.779 1.00 0.00 C ATOM 42 CD PRO A 3 4.695 -4.685 -4.457 1.00 0.00 C ATOM 0 HA PRO A 3 2.592 -5.937 -2.306 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.173 -6.933 -2.059 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.190 -7.333 -3.453 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.342 -5.243 -3.192 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.045 -6.358 -4.511 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.241 -3.758 -4.632 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.339 -5.033 -5.427 1.00 0.00 H new ATOM 50 N ILE A 4 4.990 -4.084 -1.073 1.00 0.00 N ATOM 51 CA ILE A 4 5.446 -3.458 0.162 1.00 0.00 C ATOM 52 C ILE A 4 4.272 -2.921 0.973 1.00 0.00 C ATOM 53 O ILE A 4 3.205 -2.638 0.428 1.00 0.00 O ATOM 54 CB ILE A 4 6.429 -2.306 -0.122 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.537 -2.773 -1.068 1.00 0.00 C ATOM 56 CG2 ILE A 4 7.021 -1.783 1.178 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.227 -4.039 -0.613 1.00 0.00 C ATOM 0 H ILE A 4 5.529 -3.828 -1.900 1.00 0.00 H new ATOM 0 HA ILE A 4 5.958 -4.230 0.737 1.00 0.00 H new ATOM 0 HB ILE A 4 5.885 -1.494 -0.604 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.113 -2.936 -2.059 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.278 -1.980 -1.166 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.713 -0.970 0.961 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.221 -1.417 1.821 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.554 -2.588 1.685 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.000 -4.310 -1.332 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.681 -3.875 0.364 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.498 -4.846 -0.543 1.00 0.00 H new ATOM 69 N CYS A 5 4.477 -2.781 2.278 1.00 0.00 N ATOM 70 CA CYS A 5 3.436 -2.277 3.166 1.00 0.00 C ATOM 71 C CYS A 5 3.906 -1.023 3.898 1.00 0.00 C ATOM 72 O CYS A 5 5.076 -0.906 4.266 1.00 0.00 O ATOM 73 CB CYS A 5 3.036 -3.352 4.179 1.00 0.00 C ATOM 74 SG CYS A 5 1.261 -3.765 4.162 1.00 0.00 S ATOM 0 H CYS A 5 5.355 -3.010 2.744 1.00 0.00 H new ATOM 0 HA CYS A 5 2.569 -2.019 2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.611 -4.256 3.979 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.310 -3.014 5.178 1.00 0.00 H new ATOM 79 N LYS A 6 2.987 -0.087 4.107 1.00 0.00 N ATOM 80 CA LYS A 6 3.304 1.158 4.796 1.00 0.00 C ATOM 81 C LYS A 6 2.093 1.681 5.561 1.00 0.00 C ATOM 82 O LYS A 6 0.961 1.589 5.087 1.00 0.00 O ATOM 83 CB LYS A 6 3.782 2.212 3.794 1.00 0.00 C ATOM 84 CG LYS A 6 5.224 2.025 3.355 1.00 0.00 C ATOM 85 CD LYS A 6 5.310 1.343 2.000 1.00 0.00 C ATOM 86 CE LYS A 6 6.715 1.427 1.422 1.00 0.00 C ATOM 87 NZ LYS A 6 7.036 2.800 0.944 1.00 0.00 N ATOM 0 H LYS A 6 2.015 -0.167 3.809 1.00 0.00 H new ATOM 0 HA LYS A 6 4.102 0.955 5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.137 2.185 2.916 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.672 3.201 4.239 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.720 2.995 3.307 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.757 1.431 4.097 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.018 0.298 2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.604 1.808 1.312 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.438 1.128 2.181 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.811 0.723 0.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.899 2.773 0.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.247 3.162 0.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.187 3.426 1.761 1.00 0.00 H new ATOM 101 N ARG A 7 2.339 2.231 6.746 1.00 0.00 N ATOM 102 CA ARG A 7 1.268 2.769 7.576 1.00 0.00 C ATOM 103 C ARG A 7 0.858 4.159 7.100 1.00 0.00 C ATOM 104 O ARG A 7 -0.254 4.355 6.612 1.00 0.00 O ATOM 105 CB ARG A 7 1.710 2.828 9.040 1.00 0.00 C ATOM 106 CG ARG A 7 0.654 3.401 9.971 1.00 0.00 C ATOM 107 CD ARG A 7 -0.003 2.312 10.805 1.00 0.00 C ATOM 108 NE ARG A 7 0.681 2.110 12.079 1.00 0.00 N ATOM 109 CZ ARG A 7 0.648 2.985 13.078 1.00 0.00 C ATOM 110 NH1 ARG A 7 -0.032 4.115 12.951 1.00 0.00 N ATOM 111 NH2 ARG A 7 1.297 2.729 14.207 1.00 0.00 N ATOM 0 H ARG A 7 3.271 2.316 7.153 1.00 0.00 H new ATOM 0 HA ARG A 7 0.407 2.106 7.490 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.970 1.823 9.373 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.614 3.432 9.114 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.110 4.140 10.630 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.105 3.921 9.386 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.044 2.576 10.991 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.006 1.378 10.243 1.00 0.00 H new ATOM 0 HE ARG A 7 1.213 1.250 12.209 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.532 4.315 12.085 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.056 4.785 13.720 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.822 1.860 14.308 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.271 3.401 14.974 1.00 0.00 H new ATOM 125 N ASN A 8 1.763 5.121 7.248 1.00 0.00 N ATOM 126 CA ASN A 8 1.495 6.493 6.834 1.00 0.00 C ATOM 127 C ASN A 8 2.285 6.847 5.577 1.00 0.00 C ATOM 128 O ASN A 8 2.639 8.004 5.360 1.00 0.00 O ATOM 129 CB ASN A 8 1.847 7.466 7.961 1.00 0.00 C ATOM 130 CG ASN A 8 0.819 7.454 9.076 1.00 0.00 C ATOM 131 OD1 ASN A 8 -0.017 8.353 9.175 1.00 0.00 O ATOM 132 ND2 ASN A 8 0.877 6.433 9.924 1.00 0.00 N ATOM 0 H ASN A 8 2.688 4.975 7.652 1.00 0.00 H new ATOM 0 HA ASN A 8 0.432 6.576 6.609 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.824 7.208 8.369 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.927 8.474 7.555 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.212 6.372 10.695 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.587 5.710 9.804 1.00 0.00 H new ATOM 139 N GLY A 9 2.556 5.840 4.752 1.00 0.00 N ATOM 140 CA GLY A 9 3.301 6.065 3.527 1.00 0.00 C ATOM 141 C GLY A 9 4.796 5.903 3.720 1.00 0.00 C ATOM 142 O GLY A 9 5.590 6.381 2.909 1.00 0.00 O ATOM 0 H GLY A 9 2.273 4.873 4.910 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.958 5.367 2.764 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.092 7.069 3.157 1.00 0.00 H new ATOM 146 N LEU A 10 5.182 5.228 4.797 1.00 0.00 N ATOM 147 CA LEU A 10 6.593 5.005 5.095 1.00 0.00 C ATOM 148 C LEU A 10 6.841 3.557 5.505 1.00 0.00 C ATOM 149 O LEU A 10 5.958 2.873 6.024 1.00 0.00 O ATOM 150 CB LEU A 10 7.054 5.948 6.208 1.00 0.00 C ATOM 151 CG LEU A 10 6.754 7.432 5.997 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.206 8.053 7.273 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.004 8.169 5.538 1.00 0.00 C ATOM 0 H LEU A 10 4.538 4.826 5.478 1.00 0.00 H new ATOM 0 HA LEU A 10 7.167 5.211 4.191 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.587 5.632 7.141 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.130 5.830 6.334 1.00 0.00 H new ATOM 0 HG LEU A 10 5.996 7.522 5.219 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.998 9.110 7.103 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.286 7.544 7.559 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.941 7.951 8.072 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.772 9.224 5.393 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.783 8.070 6.294 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.354 7.742 4.598 1.00 0.00 H new ATOM 165 N PRO A 11 8.071 3.077 5.269 1.00 0.00 N ATOM 166 CA PRO A 11 8.465 1.707 5.609 1.00 0.00 C ATOM 167 C PRO A 11 8.561 1.487 7.115 1.00 0.00 C ATOM 168 O PRO A 11 9.656 1.431 7.675 1.00 0.00 O ATOM 169 CB PRO A 11 9.842 1.562 4.958 1.00 0.00 C ATOM 170 CG PRO A 11 10.369 2.953 4.873 1.00 0.00 C ATOM 171 CD PRO A 11 9.173 3.836 4.654 1.00 0.00 C ATOM 0 HA PRO A 11 7.735 0.975 5.262 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.497 0.926 5.554 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.767 1.106 3.971 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.895 3.228 5.788 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.082 3.051 4.054 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.301 4.811 5.125 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.995 4.015 3.594 1.00 0.00 H new ATOM 179 N VAL A 12 7.408 1.364 7.765 1.00 0.00 N ATOM 180 CA VAL A 12 7.363 1.149 9.207 1.00 0.00 C ATOM 181 C VAL A 12 6.585 -0.116 9.550 1.00 0.00 C ATOM 182 O VAL A 12 6.037 -0.243 10.645 1.00 0.00 O ATOM 183 CB VAL A 12 6.722 2.346 9.933 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.457 3.634 9.592 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.247 2.456 9.579 1.00 0.00 C ATOM 0 H VAL A 12 6.493 1.409 7.316 1.00 0.00 H new ATOM 0 HA VAL A 12 8.394 1.040 9.543 1.00 0.00 H new ATOM 0 HB VAL A 12 6.804 2.182 11.008 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.990 4.469 10.114 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.499 3.551 9.900 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.409 3.806 8.517 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.810 3.307 10.101 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.140 2.596 8.503 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.732 1.543 9.879 1.00 0.00 H new ATOM 195 N CYS A 13 6.540 -1.050 8.606 1.00 0.00 N ATOM 196 CA CYS A 13 5.828 -2.307 8.807 1.00 0.00 C ATOM 197 C CYS A 13 6.703 -3.496 8.419 1.00 0.00 C ATOM 198 O CYS A 13 6.717 -4.519 9.102 1.00 0.00 O ATOM 199 CB CYS A 13 4.536 -2.322 7.988 1.00 0.00 C ATOM 200 SG CYS A 13 3.576 -0.776 8.084 1.00 0.00 S ATOM 0 H CYS A 13 6.988 -0.960 7.694 1.00 0.00 H new ATOM 0 HA CYS A 13 5.581 -2.390 9.865 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.782 -2.520 6.945 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.911 -3.147 8.330 1.00 0.00 H new ATOM 205 N GLY A 14 7.432 -3.352 7.316 1.00 0.00 N ATOM 206 CA GLY A 14 8.300 -4.420 6.856 1.00 0.00 C ATOM 207 C GLY A 14 7.560 -5.731 6.676 1.00 0.00 C ATOM 208 O GLY A 14 8.092 -6.798 6.981 1.00 0.00 O ATOM 0 H GLY A 14 7.437 -2.515 6.733 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.756 -4.131 5.909 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.111 -4.559 7.571 1.00 0.00 H new ATOM 212 N GLU A 15 6.329 -5.651 6.181 1.00 0.00 N ATOM 213 CA GLU A 15 5.514 -6.841 5.964 1.00 0.00 C ATOM 214 C GLU A 15 4.873 -6.816 4.580 1.00 0.00 C ATOM 215 O GLU A 15 3.690 -6.506 4.435 1.00 0.00 O ATOM 216 CB GLU A 15 4.430 -6.947 7.038 1.00 0.00 C ATOM 217 CG GLU A 15 3.948 -5.600 7.552 1.00 0.00 C ATOM 218 CD GLU A 15 2.855 -5.730 8.594 1.00 0.00 C ATOM 219 OE1 GLU A 15 1.817 -6.356 8.292 1.00 0.00 O ATOM 220 OE2 GLU A 15 3.037 -5.206 9.713 1.00 0.00 O ATOM 0 H GLU A 15 5.874 -4.775 5.923 1.00 0.00 H new ATOM 0 HA GLU A 15 6.165 -7.713 6.028 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.581 -7.496 6.632 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.815 -7.529 7.875 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.790 -5.056 7.980 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.578 -5.007 6.715 1.00 0.00 H new ATOM 227 N THR A 16 5.664 -7.145 3.562 1.00 0.00 N ATOM 228 CA THR A 16 5.175 -7.159 2.189 1.00 0.00 C ATOM 229 C THR A 16 3.935 -8.035 2.055 1.00 0.00 C ATOM 230 O THR A 16 3.950 -9.211 2.423 1.00 0.00 O ATOM 231 CB THR A 16 6.255 -7.666 1.214 1.00 0.00 C ATOM 232 OG1 THR A 16 6.810 -8.896 1.694 1.00 0.00 O ATOM 233 CG2 THR A 16 7.362 -6.635 1.050 1.00 0.00 C ATOM 0 H THR A 16 6.645 -7.405 3.663 1.00 0.00 H new ATOM 0 HA THR A 16 4.919 -6.131 1.934 1.00 0.00 H new ATOM 0 HB THR A 16 5.788 -7.833 0.243 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.105 -9.431 2.114 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.113 -7.015 0.357 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.942 -5.709 0.658 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.825 -6.442 2.017 1.00 0.00 H new ATOM 241 N CYS A 17 2.862 -7.457 1.527 1.00 0.00 N ATOM 242 CA CYS A 17 1.612 -8.185 1.344 1.00 0.00 C ATOM 243 C CYS A 17 1.505 -8.734 -0.076 1.00 0.00 C ATOM 244 O CYS A 17 1.902 -8.078 -1.040 1.00 0.00 O ATOM 245 CB CYS A 17 0.419 -7.275 1.641 1.00 0.00 C ATOM 246 SG CYS A 17 0.352 -5.776 0.609 1.00 0.00 S ATOM 0 H CYS A 17 2.833 -6.485 1.218 1.00 0.00 H new ATOM 0 HA CYS A 17 1.604 -9.023 2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.501 -7.842 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.453 -6.980 2.690 1.00 0.00 H new ATOM 251 N THR A 18 0.966 -9.943 -0.198 1.00 0.00 N ATOM 252 CA THR A 18 0.807 -10.582 -1.498 1.00 0.00 C ATOM 253 C THR A 18 -0.664 -10.821 -1.817 1.00 0.00 C ATOM 254 O THR A 18 -1.000 -11.386 -2.859 1.00 0.00 O ATOM 255 CB THR A 18 1.559 -11.925 -1.561 1.00 0.00 C ATOM 256 OG1 THR A 18 1.550 -12.551 -0.273 1.00 0.00 O ATOM 257 CG2 THR A 18 2.995 -11.720 -2.021 1.00 0.00 C ATOM 0 H THR A 18 0.632 -10.500 0.589 1.00 0.00 H new ATOM 0 HA THR A 18 1.231 -9.902 -2.237 1.00 0.00 H new ATOM 0 HB THR A 18 1.052 -12.568 -2.281 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.028 -13.405 -0.321 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.506 -12.682 -2.058 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.998 -11.269 -3.013 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.511 -11.062 -1.322 1.00 0.00 H new ATOM 265 N LEU A 19 -1.538 -10.388 -0.916 1.00 0.00 N ATOM 266 CA LEU A 19 -2.975 -10.554 -1.102 1.00 0.00 C ATOM 267 C LEU A 19 -3.667 -9.201 -1.237 1.00 0.00 C ATOM 268 O LEU A 19 -4.837 -9.126 -1.609 1.00 0.00 O ATOM 269 CB LEU A 19 -3.575 -11.331 0.071 1.00 0.00 C ATOM 270 CG LEU A 19 -2.768 -11.314 1.370 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.699 -9.905 1.937 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.373 -12.271 2.387 1.00 0.00 C ATOM 0 H LEU A 19 -1.277 -9.919 -0.049 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.134 -11.116 -2.022 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.567 -10.929 0.278 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.709 -12.368 -0.237 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.753 -11.645 1.149 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.121 -9.913 2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.219 -9.245 1.214 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.707 -9.546 2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.786 -12.246 3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.398 -11.971 2.604 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.369 -13.283 1.982 1.00 0.00 H new ATOM 284 N GLY A 20 -2.934 -8.134 -0.934 1.00 0.00 N ATOM 285 CA GLY A 20 -3.493 -6.799 -1.030 1.00 0.00 C ATOM 286 C GLY A 20 -4.085 -6.322 0.282 1.00 0.00 C ATOM 287 O GLY A 20 -5.155 -5.712 0.304 1.00 0.00 O ATOM 0 H GLY A 20 -1.963 -8.171 -0.624 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.715 -6.105 -1.348 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.265 -6.786 -1.799 1.00 0.00 H new ATOM 291 N THR A 21 -3.389 -6.602 1.379 1.00 0.00 N ATOM 292 CA THR A 21 -3.853 -6.200 2.701 1.00 0.00 C ATOM 293 C THR A 21 -2.896 -6.676 3.788 1.00 0.00 C ATOM 294 O THR A 21 -2.711 -7.878 3.984 1.00 0.00 O ATOM 295 CB THR A 21 -5.261 -6.753 2.994 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.571 -6.592 4.383 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.354 -8.223 2.616 1.00 0.00 C ATOM 0 H THR A 21 -2.502 -7.106 1.378 1.00 0.00 H new ATOM 0 HA THR A 21 -3.890 -5.111 2.705 1.00 0.00 H new ATOM 0 HB THR A 21 -5.979 -6.194 2.394 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.468 -6.944 4.561 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.357 -8.591 2.832 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.146 -8.339 1.552 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.626 -8.794 3.193 1.00 0.00 H new ATOM 305 N CYS A 22 -2.290 -5.728 4.494 1.00 0.00 N ATOM 306 CA CYS A 22 -1.352 -6.050 5.562 1.00 0.00 C ATOM 307 C CYS A 22 -2.003 -6.956 6.603 1.00 0.00 C ATOM 308 O CYS A 22 -3.172 -7.321 6.480 1.00 0.00 O ATOM 309 CB CYS A 22 -0.847 -4.769 6.230 1.00 0.00 C ATOM 310 SG CYS A 22 0.934 -4.464 6.003 1.00 0.00 S ATOM 0 H CYS A 22 -2.432 -4.729 4.345 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.507 -6.580 5.122 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.404 -3.921 5.832 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.063 -4.819 7.297 1.00 0.00 H new ATOM 315 N SER A 23 -1.237 -7.316 7.628 1.00 0.00 N ATOM 316 CA SER A 23 -1.738 -8.182 8.689 1.00 0.00 C ATOM 317 C SER A 23 -1.246 -7.709 10.054 1.00 0.00 C ATOM 318 O SER A 23 -0.818 -8.511 10.885 1.00 0.00 O ATOM 319 CB SER A 23 -1.296 -9.627 8.448 1.00 0.00 C ATOM 320 OG SER A 23 -2.324 -10.539 8.792 1.00 0.00 O ATOM 0 H SER A 23 -0.268 -7.022 7.746 1.00 0.00 H new ATOM 0 HA SER A 23 -2.827 -8.136 8.678 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.025 -9.758 7.400 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.404 -9.841 9.037 1.00 0.00 H new ATOM 0 HG SER A 23 -2.017 -11.455 8.627 1.00 0.00 H new ATOM 326 N THR A 24 -1.310 -6.400 10.278 1.00 0.00 N ATOM 327 CA THR A 24 -0.871 -5.819 11.540 1.00 0.00 C ATOM 328 C THR A 24 -1.875 -4.792 12.051 1.00 0.00 C ATOM 329 O THR A 24 -1.616 -4.093 13.031 1.00 0.00 O ATOM 330 CB THR A 24 0.508 -5.146 11.399 1.00 0.00 C ATOM 331 OG1 THR A 24 1.029 -4.822 12.693 1.00 0.00 O ATOM 332 CG2 THR A 24 0.411 -3.885 10.555 1.00 0.00 C ATOM 0 H THR A 24 -1.662 -5.723 9.601 1.00 0.00 H new ATOM 0 HA THR A 24 -0.796 -6.638 12.256 1.00 0.00 H new ATOM 0 HB THR A 24 1.180 -5.845 10.902 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.308 -4.476 13.259 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.397 -3.428 10.470 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.042 -4.140 9.562 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.275 -3.183 11.028 1.00 0.00 H new ATOM 340 N GLN A 25 -3.020 -4.706 11.381 1.00 0.00 N ATOM 341 CA GLN A 25 -4.062 -3.764 11.769 1.00 0.00 C ATOM 342 C GLN A 25 -3.497 -2.354 11.908 1.00 0.00 C ATOM 343 O GLN A 25 -3.081 -1.945 12.991 1.00 0.00 O ATOM 344 CB GLN A 25 -4.709 -4.199 13.086 1.00 0.00 C ATOM 345 CG GLN A 25 -6.146 -3.730 13.241 1.00 0.00 C ATOM 346 CD GLN A 25 -6.921 -4.549 14.255 1.00 0.00 C ATOM 347 OE1 GLN A 25 -7.209 -4.082 15.358 1.00 0.00 O ATOM 348 NE2 GLN A 25 -7.262 -5.778 13.887 1.00 0.00 N ATOM 0 H GLN A 25 -3.249 -5.277 10.567 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.820 -3.757 10.985 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.681 -5.287 13.153 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.118 -3.813 13.917 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.152 -2.683 13.544 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.648 -3.785 12.275 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.003 -6.124 12.963 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.783 -6.376 14.528 1.00 0.00 H new ATOM 357 N GLY A 26 -3.486 -1.614 10.803 1.00 0.00 N ATOM 358 CA GLY A 26 -2.969 -0.258 10.823 1.00 0.00 C ATOM 359 C GLY A 26 -2.138 0.063 9.597 1.00 0.00 C ATOM 360 O GLY A 26 -2.144 1.196 9.113 1.00 0.00 O ATOM 0 H GLY A 26 -3.826 -1.930 9.895 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.800 0.444 10.889 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.362 -0.117 11.717 1.00 0.00 H new ATOM 364 N CYS A 27 -1.418 -0.934 9.094 1.00 0.00 N ATOM 365 CA CYS A 27 -0.575 -0.752 7.919 1.00 0.00 C ATOM 366 C CYS A 27 -1.373 -0.978 6.637 1.00 0.00 C ATOM 367 O CYS A 27 -2.288 -1.801 6.599 1.00 0.00 O ATOM 368 CB CYS A 27 0.617 -1.710 7.966 1.00 0.00 C ATOM 369 SG CYS A 27 1.927 -1.209 9.128 1.00 0.00 S ATOM 0 H CYS A 27 -1.402 -1.877 9.482 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.208 0.274 7.922 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.261 -2.703 8.242 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.044 -1.791 6.966 1.00 0.00 H new ATOM 374 N THR A 28 -1.020 -0.240 5.589 1.00 0.00 N ATOM 375 CA THR A 28 -1.702 -0.359 4.307 1.00 0.00 C ATOM 376 C THR A 28 -0.710 -0.614 3.178 1.00 0.00 C ATOM 377 O THR A 28 0.395 -0.070 3.173 1.00 0.00 O ATOM 378 CB THR A 28 -2.514 0.909 3.983 1.00 0.00 C ATOM 379 OG1 THR A 28 -3.257 0.720 2.774 1.00 0.00 O ATOM 380 CG2 THR A 28 -1.600 2.116 3.839 1.00 0.00 C ATOM 0 H THR A 28 -0.266 0.446 5.603 1.00 0.00 H new ATOM 0 HA THR A 28 -2.382 -1.207 4.389 1.00 0.00 H new ATOM 0 HB THR A 28 -3.203 1.092 4.807 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.772 1.530 2.576 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.197 2.999 3.610 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.058 2.276 4.771 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.889 1.940 3.032 1.00 0.00 H new ATOM 388 N CYS A 29 -1.110 -1.446 2.221 1.00 0.00 N ATOM 389 CA CYS A 29 -0.257 -1.774 1.086 1.00 0.00 C ATOM 390 C CYS A 29 -0.161 -0.597 0.119 1.00 0.00 C ATOM 391 O CYS A 29 -1.042 -0.394 -0.716 1.00 0.00 O ATOM 392 CB CYS A 29 -0.796 -3.005 0.355 1.00 0.00 C ATOM 393 SG CYS A 29 -0.942 -4.487 1.404 1.00 0.00 S ATOM 0 H CYS A 29 -2.021 -1.905 2.210 1.00 0.00 H new ATOM 0 HA CYS A 29 0.741 -1.993 1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.776 -2.768 -0.059 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.140 -3.231 -0.486 1.00 0.00 H new TER 398 CYS A 29