USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, 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 NoAdj-H: A 1 SER H3 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 149:sc= -1.44 (180deg=-3.32!) USER MOD Single : A 8 ASN : amide:sc= -2.08 K(o=-2.1,f=-0.059) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 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 -37:sc= 0.376 USER MOD Single : A 25 GLN : amide:sc= -0.0941 X(o=-0.094,f=-0.0038) USER MOD Single : A 28 THR OG1 : rot 79:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.272 0.141 -0.521 1.00 0.00 N ATOM 2 CA SER A 1 1.926 0.201 -1.823 1.00 0.00 C ATOM 3 C SER A 1 1.902 -1.163 -2.506 1.00 0.00 C ATOM 4 O SER A 1 1.599 -1.268 -3.695 1.00 0.00 O ATOM 5 CB SER A 1 3.370 0.682 -1.670 1.00 0.00 C ATOM 6 OG SER A 1 3.920 1.053 -2.923 1.00 0.00 O ATOM 0 H1 SER A 1 1.300 1.080 -0.075 1.00 0.00 H new ATOM 0 HA SER A 1 1.379 0.909 -2.445 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.403 1.532 -0.989 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.974 -0.108 -1.224 1.00 0.00 H new ATOM 0 HG SER A 1 4.843 1.358 -2.798 1.00 0.00 H new ATOM 12 N TRP A 2 2.223 -2.203 -1.746 1.00 0.00 N ATOM 13 CA TRP A 2 2.238 -3.562 -2.277 1.00 0.00 C ATOM 14 C TRP A 2 3.307 -3.713 -3.354 1.00 0.00 C ATOM 15 O TRP A 2 3.456 -2.869 -4.238 1.00 0.00 O ATOM 16 CB TRP A 2 0.866 -3.923 -2.849 1.00 0.00 C ATOM 17 CG TRP A 2 0.793 -5.324 -3.376 1.00 0.00 C ATOM 18 CD1 TRP A 2 0.265 -6.412 -2.741 1.00 0.00 C ATOM 19 CD2 TRP A 2 1.265 -5.788 -4.646 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.380 -7.524 -3.540 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.989 -7.168 -4.714 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.891 -5.172 -5.732 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.321 -7.939 -5.825 1.00 0.00 C ATOM 24 CZ3 TRP A 2 2.220 -5.938 -6.834 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.933 -7.309 -6.875 1.00 0.00 C ATOM 0 H TRP A 2 2.476 -2.132 -0.761 1.00 0.00 H new ATOM 0 HA TRP A 2 2.473 -4.243 -1.459 1.00 0.00 H new ATOM 0 HB2 TRP A 2 0.111 -3.794 -2.073 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.620 -3.227 -3.651 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.178 -6.400 -1.756 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.063 -8.463 -3.298 1.00 0.00 H new ATOM 0 HE3 TRP A 2 2.114 -4.115 -5.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.103 -8.996 -5.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.707 -5.472 -7.678 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.200 -7.880 -7.752 1.00 0.00 H new ATOM 36 N PRO A 3 4.070 -4.814 -3.282 1.00 0.00 N ATOM 37 CA PRO A 3 3.903 -5.825 -2.234 1.00 0.00 C ATOM 38 C PRO A 3 4.334 -5.317 -0.863 1.00 0.00 C ATOM 39 O PRO A 3 3.971 -5.890 0.165 1.00 0.00 O ATOM 40 CB PRO A 3 4.816 -6.965 -2.693 1.00 0.00 C ATOM 41 CG PRO A 3 5.848 -6.306 -3.541 1.00 0.00 C ATOM 42 CD PRO A 3 5.156 -5.155 -4.216 1.00 0.00 C ATOM 0 HA PRO A 3 2.860 -6.117 -2.113 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.269 -7.476 -1.843 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.260 -7.715 -3.256 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.685 -5.958 -2.936 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.253 -7.003 -4.275 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.832 -4.314 -4.370 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.770 -5.437 -5.195 1.00 0.00 H new ATOM 50 N ILE A 4 5.110 -4.238 -0.854 1.00 0.00 N ATOM 51 CA ILE A 4 5.589 -3.652 0.392 1.00 0.00 C ATOM 52 C ILE A 4 4.438 -3.065 1.201 1.00 0.00 C ATOM 53 O ILE A 4 3.435 -2.621 0.642 1.00 0.00 O ATOM 54 CB ILE A 4 6.633 -2.550 0.131 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.788 -3.100 -0.709 1.00 0.00 C ATOM 56 CG2 ILE A 4 7.149 -1.987 1.446 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.411 -4.352 -0.134 1.00 0.00 C ATOM 0 H ILE A 4 5.420 -3.752 -1.695 1.00 0.00 H new ATOM 0 HA ILE A 4 6.056 -4.456 0.960 1.00 0.00 H new ATOM 0 HB ILE A 4 6.156 -1.743 -0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.426 -3.313 -1.715 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.556 -2.332 -0.803 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.886 -1.209 1.245 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.319 -1.563 2.011 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.613 -2.785 2.026 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.222 -4.685 -0.781 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.804 -4.139 0.860 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.656 -5.136 -0.066 1.00 0.00 H new ATOM 69 N CYS A 5 4.590 -3.064 2.521 1.00 0.00 N ATOM 70 CA CYS A 5 3.565 -2.530 3.409 1.00 0.00 C ATOM 71 C CYS A 5 3.949 -1.140 3.910 1.00 0.00 C ATOM 72 O CYS A 5 5.117 -0.870 4.192 1.00 0.00 O ATOM 73 CB CYS A 5 3.349 -3.470 4.596 1.00 0.00 C ATOM 74 SG CYS A 5 1.860 -4.511 4.459 1.00 0.00 S ATOM 0 H CYS A 5 5.414 -3.428 2.999 1.00 0.00 H new ATOM 0 HA CYS A 5 2.636 -2.450 2.844 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.222 -4.115 4.699 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.282 -2.877 5.508 1.00 0.00 H new ATOM 79 N LYS A 6 2.958 -0.262 4.019 1.00 0.00 N ATOM 80 CA LYS A 6 3.189 1.099 4.488 1.00 0.00 C ATOM 81 C LYS A 6 1.992 1.613 5.281 1.00 0.00 C ATOM 82 O LYS A 6 0.864 1.619 4.786 1.00 0.00 O ATOM 83 CB LYS A 6 3.466 2.028 3.303 1.00 0.00 C ATOM 84 CG LYS A 6 4.926 2.064 2.887 1.00 0.00 C ATOM 85 CD LYS A 6 5.186 1.171 1.685 1.00 0.00 C ATOM 86 CE LYS A 6 6.606 1.334 1.166 1.00 0.00 C ATOM 87 NZ LYS A 6 7.618 1.000 2.206 1.00 0.00 N ATOM 0 H LYS A 6 1.986 -0.469 3.789 1.00 0.00 H new ATOM 0 HA LYS A 6 4.059 1.087 5.145 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.863 1.709 2.453 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.145 3.037 3.561 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.212 3.088 2.649 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.551 1.744 3.721 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.015 0.130 1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.478 1.411 0.892 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.751 0.691 0.298 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.755 2.361 0.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.469 0.614 1.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.868 1.859 2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.224 0.293 2.859 1.00 0.00 H new ATOM 101 N ARG A 7 2.244 2.043 6.513 1.00 0.00 N ATOM 102 CA ARG A 7 1.187 2.559 7.373 1.00 0.00 C ATOM 103 C ARG A 7 0.603 3.849 6.804 1.00 0.00 C ATOM 104 O ARG A 7 -0.558 3.890 6.398 1.00 0.00 O ATOM 105 CB ARG A 7 1.724 2.808 8.784 1.00 0.00 C ATOM 106 CG ARG A 7 0.753 3.558 9.682 1.00 0.00 C ATOM 107 CD ARG A 7 0.881 3.116 11.131 1.00 0.00 C ATOM 108 NE ARG A 7 1.915 3.862 11.842 1.00 0.00 N ATOM 109 CZ ARG A 7 1.770 5.121 12.240 1.00 0.00 C ATOM 110 NH1 ARG A 7 0.640 5.771 11.998 1.00 0.00 N ATOM 111 NH2 ARG A 7 2.758 5.733 12.882 1.00 0.00 N ATOM 0 H ARG A 7 3.171 2.044 6.938 1.00 0.00 H new ATOM 0 HA ARG A 7 0.395 1.812 7.420 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.967 1.851 9.245 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.653 3.374 8.715 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.941 4.629 9.609 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.267 3.389 9.338 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.075 3.250 11.637 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.113 2.052 11.166 1.00 0.00 H new ATOM 0 HE ARG A 7 2.797 3.391 12.044 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.121 5.304 11.505 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.532 6.738 12.305 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.629 5.236 13.070 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.646 6.700 13.187 1.00 0.00 H new ATOM 125 N ASN A 8 1.416 4.900 6.779 1.00 0.00 N ATOM 126 CA ASN A 8 0.980 6.191 6.261 1.00 0.00 C ATOM 127 C ASN A 8 1.722 6.540 4.974 1.00 0.00 C ATOM 128 O ASN A 8 1.847 7.709 4.614 1.00 0.00 O ATOM 129 CB ASN A 8 1.207 7.286 7.306 1.00 0.00 C ATOM 130 CG ASN A 8 0.004 7.481 8.209 1.00 0.00 C ATOM 131 OD1 ASN A 8 -0.404 8.610 8.482 1.00 0.00 O ATOM 132 ND2 ASN A 8 -0.568 6.378 8.677 1.00 0.00 N ATOM 0 H ASN A 8 2.380 4.883 7.111 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.085 6.124 6.039 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.076 7.031 7.913 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.435 8.225 6.801 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.381 6.446 9.290 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.195 5.463 8.424 1.00 0.00 H new ATOM 139 N GLY A 9 2.212 5.514 4.284 1.00 0.00 N ATOM 140 CA GLY A 9 2.935 5.732 3.044 1.00 0.00 C ATOM 141 C GLY A 9 4.437 5.634 3.224 1.00 0.00 C ATOM 142 O GLY A 9 5.202 6.090 2.373 1.00 0.00 O ATOM 0 H GLY A 9 2.121 4.537 4.561 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.612 4.999 2.305 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.683 6.716 2.648 1.00 0.00 H new ATOM 146 N LEU A 10 4.860 5.040 4.333 1.00 0.00 N ATOM 147 CA LEU A 10 6.282 4.885 4.623 1.00 0.00 C ATOM 148 C LEU A 10 6.579 3.488 5.159 1.00 0.00 C ATOM 149 O LEU A 10 5.725 2.829 5.753 1.00 0.00 O ATOM 150 CB LEU A 10 6.734 5.939 5.636 1.00 0.00 C ATOM 151 CG LEU A 10 6.393 7.389 5.292 1.00 0.00 C ATOM 152 CD1 LEU A 10 5.837 8.110 6.510 1.00 0.00 C ATOM 153 CD2 LEU A 10 7.620 8.113 4.756 1.00 0.00 C ATOM 0 H LEU A 10 4.240 4.657 5.047 1.00 0.00 H new ATOM 0 HA LEU A 10 6.834 5.023 3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.288 5.701 6.602 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.814 5.859 5.756 1.00 0.00 H new ATOM 0 HG LEU A 10 5.628 7.388 4.515 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.600 9.141 6.246 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.933 7.605 6.850 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.579 8.101 7.308 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.359 9.144 4.516 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.406 8.104 5.511 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.975 7.610 3.856 1.00 0.00 H new ATOM 165 N PRO A 11 7.820 3.025 4.948 1.00 0.00 N ATOM 166 CA PRO A 11 8.259 1.703 5.405 1.00 0.00 C ATOM 167 C PRO A 11 8.383 1.625 6.923 1.00 0.00 C ATOM 168 O PRO A 11 9.487 1.651 7.468 1.00 0.00 O ATOM 169 CB PRO A 11 9.632 1.539 4.747 1.00 0.00 C ATOM 170 CG PRO A 11 10.115 2.931 4.528 1.00 0.00 C ATOM 171 CD PRO A 11 8.889 3.756 4.248 1.00 0.00 C ATOM 0 HA PRO A 11 7.547 0.922 5.138 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.314 0.979 5.387 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.558 0.993 3.807 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.644 3.303 5.406 1.00 0.00 H new ATOM 0 HG3 PRO A 11 10.814 2.975 3.693 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.994 4.773 4.625 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.691 3.832 3.179 1.00 0.00 H new ATOM 179 N VAL A 12 7.244 1.530 7.601 1.00 0.00 N ATOM 180 CA VAL A 12 7.225 1.447 9.056 1.00 0.00 C ATOM 181 C VAL A 12 6.515 0.182 9.525 1.00 0.00 C ATOM 182 O VAL A 12 6.099 0.082 10.680 1.00 0.00 O ATOM 183 CB VAL A 12 6.531 2.673 9.679 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.186 3.959 9.199 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.045 2.667 9.352 1.00 0.00 C ATOM 0 H VAL A 12 6.322 1.509 7.165 1.00 0.00 H new ATOM 0 HA VAL A 12 8.264 1.420 9.385 1.00 0.00 H new ATOM 0 HB VAL A 12 6.642 2.620 10.762 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.682 4.814 9.650 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.237 3.962 9.489 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.109 4.023 8.114 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.570 3.540 9.800 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.910 2.695 8.271 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.588 1.761 9.751 1.00 0.00 H new ATOM 195 N CYS A 13 6.379 -0.783 8.622 1.00 0.00 N ATOM 196 CA CYS A 13 5.720 -2.043 8.942 1.00 0.00 C ATOM 197 C CYS A 13 6.699 -3.210 8.847 1.00 0.00 C ATOM 198 O CYS A 13 6.671 -4.127 9.667 1.00 0.00 O ATOM 199 CB CYS A 13 4.537 -2.278 8.000 1.00 0.00 C ATOM 200 SG CYS A 13 3.465 -0.823 7.777 1.00 0.00 S ATOM 0 H CYS A 13 6.717 -0.716 7.662 1.00 0.00 H new ATOM 0 HA CYS A 13 5.354 -1.982 9.967 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.917 -2.589 7.027 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.937 -3.102 8.386 1.00 0.00 H new ATOM 205 N GLY A 14 7.566 -3.167 7.840 1.00 0.00 N ATOM 206 CA GLY A 14 8.542 -4.224 7.655 1.00 0.00 C ATOM 207 C GLY A 14 7.907 -5.530 7.221 1.00 0.00 C ATOM 208 O GLY A 14 8.404 -6.608 7.547 1.00 0.00 O ATOM 0 H GLY A 14 7.610 -2.418 7.149 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.273 -3.913 6.908 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.085 -4.380 8.587 1.00 0.00 H new ATOM 212 N GLU A 15 6.804 -5.434 6.486 1.00 0.00 N ATOM 213 CA GLU A 15 6.099 -6.619 6.009 1.00 0.00 C ATOM 214 C GLU A 15 5.751 -6.486 4.529 1.00 0.00 C ATOM 215 O GLU A 15 5.934 -5.427 3.929 1.00 0.00 O ATOM 216 CB GLU A 15 4.824 -6.843 6.825 1.00 0.00 C ATOM 217 CG GLU A 15 4.506 -5.707 7.783 1.00 0.00 C ATOM 218 CD GLU A 15 3.289 -5.991 8.641 1.00 0.00 C ATOM 219 OE1 GLU A 15 2.951 -7.180 8.818 1.00 0.00 O ATOM 220 OE2 GLU A 15 2.673 -5.023 9.135 1.00 0.00 O ATOM 0 H GLU A 15 6.379 -4.549 6.208 1.00 0.00 H new ATOM 0 HA GLU A 15 6.758 -7.478 6.134 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.985 -6.977 6.142 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.924 -7.768 7.393 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.367 -5.529 8.428 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.339 -4.793 7.214 1.00 0.00 H new ATOM 227 N THR A 16 5.249 -7.570 3.946 1.00 0.00 N ATOM 228 CA THR A 16 4.878 -7.577 2.537 1.00 0.00 C ATOM 229 C THR A 16 3.544 -8.285 2.323 1.00 0.00 C ATOM 230 O THR A 16 3.423 -9.487 2.560 1.00 0.00 O ATOM 231 CB THR A 16 5.954 -8.264 1.675 1.00 0.00 C ATOM 232 OG1 THR A 16 6.578 -9.316 2.418 1.00 0.00 O ATOM 233 CG2 THR A 16 7.006 -7.262 1.224 1.00 0.00 C ATOM 0 H THR A 16 5.090 -8.455 4.428 1.00 0.00 H new ATOM 0 HA THR A 16 4.788 -6.535 2.230 1.00 0.00 H new ATOM 0 HB THR A 16 5.470 -8.681 0.792 1.00 0.00 H new ATOM 0 HG1 THR A 16 7.260 -9.749 1.863 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.755 -7.770 0.617 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.532 -6.477 0.634 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.485 -6.820 2.097 1.00 0.00 H new ATOM 241 N CYS A 17 2.546 -7.532 1.873 1.00 0.00 N ATOM 242 CA CYS A 17 1.220 -8.087 1.627 1.00 0.00 C ATOM 243 C CYS A 17 1.104 -8.604 0.196 1.00 0.00 C ATOM 244 O CYS A 17 1.626 -7.998 -0.740 1.00 0.00 O ATOM 245 CB CYS A 17 0.146 -7.030 1.887 1.00 0.00 C ATOM 246 SG CYS A 17 0.311 -5.533 0.862 1.00 0.00 S ATOM 0 H CYS A 17 2.630 -6.536 1.671 1.00 0.00 H new ATOM 0 HA CYS A 17 1.071 -8.923 2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.834 -7.472 1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.181 -6.743 2.938 1.00 0.00 H new ATOM 251 N THR A 18 0.417 -9.731 0.034 1.00 0.00 N ATOM 252 CA THR A 18 0.233 -10.331 -1.282 1.00 0.00 C ATOM 253 C THR A 18 -1.244 -10.398 -1.653 1.00 0.00 C ATOM 254 O THR A 18 -1.632 -11.124 -2.570 1.00 0.00 O ATOM 255 CB THR A 18 0.830 -11.749 -1.341 1.00 0.00 C ATOM 256 OG1 THR A 18 0.803 -12.347 -0.040 1.00 0.00 O ATOM 257 CG2 THR A 18 2.261 -11.712 -1.857 1.00 0.00 C ATOM 0 H THR A 18 -0.021 -10.246 0.798 1.00 0.00 H new ATOM 0 HA THR A 18 0.756 -9.695 -1.996 1.00 0.00 H new ATOM 0 HB THR A 18 0.227 -12.345 -2.027 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.183 -13.249 -0.087 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.662 -12.725 -1.890 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.276 -11.283 -2.859 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.872 -11.101 -1.192 1.00 0.00 H new ATOM 265 N LEU A 19 -2.065 -9.638 -0.937 1.00 0.00 N ATOM 266 CA LEU A 19 -3.501 -9.611 -1.192 1.00 0.00 C ATOM 267 C LEU A 19 -4.038 -8.184 -1.130 1.00 0.00 C ATOM 268 O LEU A 19 -5.247 -7.968 -1.049 1.00 0.00 O ATOM 269 CB LEU A 19 -4.236 -10.489 -0.178 1.00 0.00 C ATOM 270 CG LEU A 19 -3.441 -10.887 1.066 1.00 0.00 C ATOM 271 CD1 LEU A 19 -3.117 -9.661 1.906 1.00 0.00 C ATOM 272 CD2 LEU A 19 -4.212 -11.910 1.887 1.00 0.00 C ATOM 0 H LEU A 19 -1.761 -9.032 -0.175 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.674 -10.002 -2.195 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.135 -9.964 0.143 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.561 -11.398 -0.683 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.503 -11.341 0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.551 -9.963 2.787 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.524 -8.962 1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.043 -9.178 2.218 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.631 -12.182 2.768 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.165 -11.483 2.198 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.393 -12.799 1.283 1.00 0.00 H new ATOM 284 N GLY A 20 -3.131 -7.213 -1.172 1.00 0.00 N ATOM 285 CA GLY A 20 -3.533 -5.820 -1.122 1.00 0.00 C ATOM 286 C GLY A 20 -3.948 -5.386 0.270 1.00 0.00 C ATOM 287 O GLY A 20 -4.902 -4.625 0.434 1.00 0.00 O ATOM 0 H GLY A 20 -2.125 -7.366 -1.240 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.708 -5.195 -1.463 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.362 -5.659 -1.812 1.00 0.00 H new ATOM 291 N THR A 21 -3.231 -5.872 1.279 1.00 0.00 N ATOM 292 CA THR A 21 -3.531 -5.533 2.664 1.00 0.00 C ATOM 293 C THR A 21 -2.555 -6.209 3.620 1.00 0.00 C ATOM 294 O THR A 21 -2.258 -7.396 3.483 1.00 0.00 O ATOM 295 CB THR A 21 -4.968 -5.940 3.043 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.185 -5.723 4.442 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.224 -7.400 2.704 1.00 0.00 C ATOM 0 H THR A 21 -2.438 -6.502 1.162 1.00 0.00 H new ATOM 0 HA THR A 21 -3.432 -4.451 2.753 1.00 0.00 H new ATOM 0 HB THR A 21 -5.661 -5.324 2.469 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.101 -5.982 4.675 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.245 -7.664 2.981 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.086 -7.555 1.634 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.525 -8.029 3.254 1.00 0.00 H new ATOM 305 N CYS A 22 -2.059 -5.446 4.588 1.00 0.00 N ATOM 306 CA CYS A 22 -1.116 -5.971 5.568 1.00 0.00 C ATOM 307 C CYS A 22 -1.790 -6.996 6.477 1.00 0.00 C ATOM 308 O CYS A 22 -2.922 -7.410 6.230 1.00 0.00 O ATOM 309 CB CYS A 22 -0.534 -4.833 6.408 1.00 0.00 C ATOM 310 SG CYS A 22 1.284 -4.727 6.360 1.00 0.00 S ATOM 0 H CYS A 22 -2.295 -4.462 4.715 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.308 -6.465 5.029 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.952 -3.888 6.059 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.853 -4.960 7.443 1.00 0.00 H new ATOM 315 N SER A 23 -1.085 -7.399 7.529 1.00 0.00 N ATOM 316 CA SER A 23 -1.612 -8.377 8.473 1.00 0.00 C ATOM 317 C SER A 23 -1.272 -7.986 9.908 1.00 0.00 C ATOM 318 O SER A 23 -1.124 -8.842 10.780 1.00 0.00 O ATOM 319 CB SER A 23 -1.052 -9.767 8.166 1.00 0.00 C ATOM 320 OG SER A 23 -1.931 -10.783 8.620 1.00 0.00 O ATOM 0 H SER A 23 -0.147 -7.063 7.749 1.00 0.00 H new ATOM 0 HA SER A 23 -2.697 -8.398 8.368 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.895 -9.870 7.092 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.079 -9.884 8.643 1.00 0.00 H new ATOM 0 HG SER A 23 -1.551 -11.662 8.411 1.00 0.00 H new ATOM 326 N THR A 24 -1.150 -6.683 10.147 1.00 0.00 N ATOM 327 CA THR A 24 -0.826 -6.176 11.474 1.00 0.00 C ATOM 328 C THR A 24 -1.981 -5.363 12.049 1.00 0.00 C ATOM 329 O THR A 24 -1.926 -4.916 13.194 1.00 0.00 O ATOM 330 CB THR A 24 0.440 -5.300 11.447 1.00 0.00 C ATOM 331 OG1 THR A 24 0.876 -5.028 12.784 1.00 0.00 O ATOM 332 CG2 THR A 24 0.178 -3.991 10.717 1.00 0.00 C ATOM 0 H THR A 24 -1.271 -5.960 9.438 1.00 0.00 H new ATOM 0 HA THR A 24 -0.645 -7.044 12.108 1.00 0.00 H new ATOM 0 HB THR A 24 1.220 -5.844 10.914 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.096 -4.899 13.363 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.087 -3.389 10.711 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.125 -4.201 9.691 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.616 -3.444 11.225 1.00 0.00 H new ATOM 340 N GLN A 25 -3.024 -5.177 11.246 1.00 0.00 N ATOM 341 CA GLN A 25 -4.192 -4.417 11.677 1.00 0.00 C ATOM 342 C GLN A 25 -3.822 -2.965 11.960 1.00 0.00 C ATOM 343 O GLN A 25 -4.434 -2.311 12.803 1.00 0.00 O ATOM 344 CB GLN A 25 -4.807 -5.052 12.925 1.00 0.00 C ATOM 345 CG GLN A 25 -6.293 -4.770 13.081 1.00 0.00 C ATOM 346 CD GLN A 25 -6.641 -4.213 14.448 1.00 0.00 C ATOM 347 OE1 GLN A 25 -7.323 -3.194 14.560 1.00 0.00 O ATOM 348 NE2 GLN A 25 -6.173 -4.881 15.496 1.00 0.00 N ATOM 0 H GLN A 25 -3.084 -5.541 10.295 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.925 -4.435 10.870 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.652 -6.130 12.888 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.281 -4.685 13.806 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.607 -4.062 12.314 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.853 -5.690 12.914 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.612 -5.721 15.356 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.375 -4.554 16.441 1.00 0.00 H new ATOM 357 N GLY A 26 -2.816 -2.466 11.249 1.00 0.00 N ATOM 358 CA GLY A 26 -2.382 -1.094 11.438 1.00 0.00 C ATOM 359 C GLY A 26 -1.406 -0.641 10.370 1.00 0.00 C ATOM 360 O GLY A 26 -0.573 0.233 10.610 1.00 0.00 O ATOM 0 H GLY A 26 -2.293 -2.987 10.545 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.252 -0.437 11.433 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.915 -0.996 12.418 1.00 0.00 H new ATOM 364 N CYS A 27 -1.507 -1.239 9.188 1.00 0.00 N ATOM 365 CA CYS A 27 -0.625 -0.895 8.079 1.00 0.00 C ATOM 366 C CYS A 27 -1.359 -1.007 6.745 1.00 0.00 C ATOM 367 O CYS A 27 -2.355 -1.721 6.630 1.00 0.00 O ATOM 368 CB CYS A 27 0.604 -1.806 8.075 1.00 0.00 C ATOM 369 SG CYS A 27 1.968 -1.219 9.131 1.00 0.00 S ATOM 0 H CYS A 27 -2.191 -1.964 8.973 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.303 0.138 8.211 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.306 -2.801 8.404 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.967 -1.904 7.052 1.00 0.00 H new ATOM 374 N THR A 28 -0.859 -0.296 5.739 1.00 0.00 N ATOM 375 CA THR A 28 -1.466 -0.314 4.415 1.00 0.00 C ATOM 376 C THR A 28 -0.521 -0.923 3.385 1.00 0.00 C ATOM 377 O THR A 28 0.518 -1.482 3.735 1.00 0.00 O ATOM 378 CB THR A 28 -1.861 1.103 3.958 1.00 0.00 C ATOM 379 OG1 THR A 28 -1.761 2.017 5.056 1.00 0.00 O ATOM 380 CG2 THR A 28 -3.278 1.119 3.406 1.00 0.00 C ATOM 0 H THR A 28 -0.035 0.300 5.817 1.00 0.00 H new ATOM 0 HA THR A 28 -2.364 -0.927 4.488 1.00 0.00 H new ATOM 0 HB THR A 28 -1.177 1.409 3.167 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.822 2.259 5.196 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.534 2.130 3.090 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.344 0.444 2.552 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.974 0.794 4.180 1.00 0.00 H new ATOM 388 N CYS A 29 -0.888 -0.810 2.113 1.00 0.00 N ATOM 389 CA CYS A 29 -0.073 -1.349 1.031 1.00 0.00 C ATOM 390 C CYS A 29 0.001 -0.368 -0.135 1.00 0.00 C ATOM 391 O CYS A 29 -1.013 -0.050 -0.757 1.00 0.00 O ATOM 392 CB CYS A 29 -0.643 -2.686 0.552 1.00 0.00 C ATOM 393 SG CYS A 29 -0.587 -4.009 1.802 1.00 0.00 S ATOM 0 H CYS A 29 -1.745 -0.350 1.806 1.00 0.00 H new ATOM 0 HA CYS A 29 0.935 -1.508 1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.677 -2.537 0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.089 -3.010 -0.329 1.00 0.00 H new TER 398 CYS A 29