USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 H1 : A 1 SER N : A 29 CYS C :(NH2R) 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+ 180:sc= -0.0275 (180deg=-0.0275) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -73:sc= -4.72! USER MOD Single : A 8 ASN : amide:sc= -1.47 K(o=-1.5,f=-4.5!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.587 X(o=-0.59,f=-0.49) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.695 2.229 5.826 1.00 0.00 N ATOM 2 CA SER A 1 2.975 2.808 6.307 1.00 0.00 C ATOM 3 C SER A 1 2.546 4.154 5.720 1.00 0.00 C ATOM 4 O SER A 1 2.344 4.170 4.521 1.00 0.00 O ATOM 5 CB SER A 1 4.178 2.217 5.537 1.00 0.00 C ATOM 6 OG SER A 1 5.305 2.874 6.102 1.00 0.00 O ATOM 0 H3 SER A 1 1.651 1.222 6.082 1.00 0.00 H new ATOM 0 HA SER A 1 3.289 2.715 7.347 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.241 1.136 5.664 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.100 2.408 4.467 1.00 0.00 H new ATOM 0 HG SER A 1 6.123 2.553 5.667 1.00 0.00 H new ATOM 12 N TRP A 2 2.416 5.200 6.512 1.00 0.00 N ATOM 13 CA TRP A 2 1.975 6.537 5.979 1.00 0.00 C ATOM 14 C TRP A 2 1.784 6.616 4.439 1.00 0.00 C ATOM 15 O TRP A 2 0.654 6.795 4.043 1.00 0.00 O ATOM 16 CB TRP A 2 2.984 7.688 6.457 1.00 0.00 C ATOM 17 CG TRP A 2 2.988 8.781 5.363 1.00 0.00 C ATOM 18 CD1 TRP A 2 1.871 9.382 4.851 1.00 0.00 C ATOM 19 CD2 TRP A 2 4.070 9.233 4.705 1.00 0.00 C ATOM 20 NE1 TRP A 2 2.353 10.158 3.907 1.00 0.00 N ATOM 21 CE2 TRP A 2 3.664 10.139 3.737 1.00 0.00 C ATOM 22 CE3 TRP A 2 5.423 8.929 4.837 1.00 0.00 C ATOM 23 CZ2 TRP A 2 4.605 10.723 2.907 1.00 0.00 C ATOM 24 CZ3 TRP A 2 6.360 9.524 4.001 1.00 0.00 C ATOM 25 CH2 TRP A 2 5.954 10.425 3.031 1.00 0.00 C ATOM 0 H TRP A 2 2.599 5.183 7.515 1.00 0.00 H new ATOM 0 HA TRP A 2 0.981 6.686 6.401 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.667 8.103 7.414 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.986 7.285 6.601 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.842 9.250 5.150 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.747 10.745 3.334 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.745 8.228 5.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.283 11.423 2.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.407 9.283 4.108 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.679 10.890 2.379 1.00 0.00 H new ATOM 36 N PRO A 3 2.802 6.491 3.606 1.00 0.00 N ATOM 37 CA PRO A 3 2.640 6.682 2.156 1.00 0.00 C ATOM 38 C PRO A 3 2.449 5.414 1.311 1.00 0.00 C ATOM 39 O PRO A 3 1.990 5.534 0.195 1.00 0.00 O ATOM 40 CB PRO A 3 3.878 7.431 1.781 1.00 0.00 C ATOM 41 CG PRO A 3 4.977 6.756 2.648 1.00 0.00 C ATOM 42 CD PRO A 3 4.236 6.203 3.905 1.00 0.00 C ATOM 0 HA PRO A 3 1.706 7.203 1.945 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.095 7.344 0.716 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.788 8.495 2.002 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.472 5.954 2.100 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.749 7.472 2.931 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.413 5.136 4.041 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.565 6.699 4.818 1.00 0.00 H new ATOM 50 N VAL A 4 2.793 4.255 1.819 1.00 0.00 N ATOM 51 CA VAL A 4 2.629 2.996 1.011 1.00 0.00 C ATOM 52 C VAL A 4 1.903 1.856 1.744 1.00 0.00 C ATOM 53 O VAL A 4 1.766 1.873 2.950 1.00 0.00 O ATOM 54 CB VAL A 4 4.042 2.490 0.581 1.00 0.00 C ATOM 55 CG1 VAL A 4 3.979 1.666 -0.728 1.00 0.00 C ATOM 56 CG2 VAL A 4 5.058 3.647 0.466 1.00 0.00 C ATOM 0 H VAL A 4 3.179 4.122 2.754 1.00 0.00 H new ATOM 0 HA VAL A 4 2.003 3.260 0.159 1.00 0.00 H new ATOM 0 HB VAL A 4 4.395 1.827 1.371 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.981 1.331 -0.996 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.334 0.800 -0.582 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.578 2.286 -1.529 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.028 3.251 0.165 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.711 4.363 -0.279 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.153 4.145 1.431 1.00 0.00 H new ATOM 66 N CYS A 5 1.463 0.901 0.963 1.00 0.00 N ATOM 67 CA CYS A 5 0.746 -0.305 1.493 1.00 0.00 C ATOM 68 C CYS A 5 1.799 -1.438 1.603 1.00 0.00 C ATOM 69 O CYS A 5 2.437 -1.822 0.636 1.00 0.00 O ATOM 70 CB CYS A 5 -0.362 -0.667 0.513 1.00 0.00 C ATOM 71 SG CYS A 5 -1.815 0.403 0.360 1.00 0.00 S ATOM 0 H CYS A 5 1.574 0.906 -0.051 1.00 0.00 H new ATOM 0 HA CYS A 5 0.293 -0.132 2.469 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.091 -0.743 -0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.718 -1.662 0.778 1.00 0.00 H new ATOM 76 N THR A 6 1.920 -1.935 2.812 1.00 0.00 N ATOM 77 CA THR A 6 2.892 -3.025 3.140 1.00 0.00 C ATOM 78 C THR A 6 2.270 -4.285 3.725 1.00 0.00 C ATOM 79 O THR A 6 1.133 -4.289 4.134 1.00 0.00 O ATOM 80 CB THR A 6 3.948 -2.432 4.146 1.00 0.00 C ATOM 81 OG1 THR A 6 4.499 -3.511 4.882 1.00 0.00 O ATOM 82 CG2 THR A 6 3.283 -1.539 5.225 1.00 0.00 C ATOM 0 H THR A 6 1.367 -1.619 3.609 1.00 0.00 H new ATOM 0 HA THR A 6 3.344 -3.348 2.202 1.00 0.00 H new ATOM 0 HB THR A 6 4.670 -1.862 3.561 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.838 -3.839 5.526 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.048 -1.151 5.898 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.768 -0.708 4.743 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.565 -2.130 5.794 1.00 0.00 H new ATOM 90 N ARG A 7 3.085 -5.306 3.734 1.00 0.00 N ATOM 91 CA ARG A 7 2.723 -6.640 4.266 1.00 0.00 C ATOM 92 C ARG A 7 3.671 -6.684 5.477 1.00 0.00 C ATOM 93 O ARG A 7 4.863 -6.869 5.338 1.00 0.00 O ATOM 94 CB ARG A 7 3.058 -7.735 3.220 1.00 0.00 C ATOM 95 CG ARG A 7 2.554 -9.117 3.707 1.00 0.00 C ATOM 96 CD ARG A 7 1.015 -9.155 3.720 1.00 0.00 C ATOM 97 NE ARG A 7 0.585 -10.442 4.346 1.00 0.00 N ATOM 98 CZ ARG A 7 -0.134 -10.425 5.438 1.00 0.00 C ATOM 99 NH1 ARG A 7 0.368 -9.897 6.522 1.00 0.00 N ATOM 100 NH2 ARG A 7 -1.333 -10.937 5.408 1.00 0.00 N ATOM 0 H ARG A 7 4.038 -5.258 3.372 1.00 0.00 H new ATOM 0 HA ARG A 7 1.672 -6.802 4.507 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.596 -7.488 2.264 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.135 -7.771 3.053 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.938 -9.901 3.054 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.937 -9.319 4.707 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.619 -8.308 4.281 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.624 -9.077 2.705 1.00 0.00 H new ATOM 0 HE ARG A 7 0.852 -11.331 3.923 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.310 -9.505 6.509 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.181 -9.877 7.381 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.694 -11.341 4.544 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.910 -10.934 6.249 1.00 0.00 H new ATOM 114 N ASN A 8 3.073 -6.487 6.624 1.00 0.00 N ATOM 115 CA ASN A 8 3.753 -6.472 7.956 1.00 0.00 C ATOM 116 C ASN A 8 5.160 -5.848 7.952 1.00 0.00 C ATOM 117 O ASN A 8 6.108 -6.382 8.496 1.00 0.00 O ATOM 118 CB ASN A 8 3.823 -7.937 8.518 1.00 0.00 C ATOM 119 CG ASN A 8 4.666 -8.876 7.644 1.00 0.00 C ATOM 120 OD1 ASN A 8 4.260 -9.288 6.576 1.00 0.00 O ATOM 121 ND2 ASN A 8 5.848 -9.239 8.058 1.00 0.00 N ATOM 0 H ASN A 8 2.068 -6.325 6.692 1.00 0.00 H new ATOM 0 HA ASN A 8 3.150 -5.829 8.597 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.241 -7.914 9.525 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.812 -8.337 8.601 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.419 -9.862 7.487 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.201 -8.900 8.953 1.00 0.00 H new ATOM 128 N GLY A 9 5.221 -4.704 7.312 1.00 0.00 N ATOM 129 CA GLY A 9 6.504 -3.933 7.209 1.00 0.00 C ATOM 130 C GLY A 9 7.156 -3.705 5.831 1.00 0.00 C ATOM 131 O GLY A 9 7.940 -2.785 5.693 1.00 0.00 O ATOM 0 H GLY A 9 4.425 -4.265 6.850 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.330 -2.952 7.652 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.238 -4.440 7.836 1.00 0.00 H new ATOM 135 N LEU A 10 6.836 -4.518 4.857 1.00 0.00 N ATOM 136 CA LEU A 10 7.414 -4.398 3.492 1.00 0.00 C ATOM 137 C LEU A 10 6.381 -3.806 2.509 1.00 0.00 C ATOM 138 O LEU A 10 5.398 -4.475 2.275 1.00 0.00 O ATOM 139 CB LEU A 10 7.819 -5.805 3.054 1.00 0.00 C ATOM 140 CG LEU A 10 8.749 -6.547 4.069 1.00 0.00 C ATOM 141 CD1 LEU A 10 9.992 -5.710 4.436 1.00 0.00 C ATOM 142 CD2 LEU A 10 8.040 -7.065 5.353 1.00 0.00 C ATOM 0 H LEU A 10 6.173 -5.286 4.960 1.00 0.00 H new ATOM 0 HA LEU A 10 8.274 -3.728 3.498 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.918 -6.400 2.901 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.327 -5.742 2.091 1.00 0.00 H new ATOM 0 HG LEU A 10 9.068 -7.438 3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.609 -6.265 5.143 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.570 -5.503 3.535 1.00 0.00 H new ATOM 0 HD13 LEU A 10 9.677 -4.770 4.889 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.767 -7.565 5.994 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.600 -6.225 5.890 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.256 -7.769 5.076 1.00 0.00 H new ATOM 154 N PRO A 11 6.579 -2.619 1.964 1.00 0.00 N ATOM 155 CA PRO A 11 5.667 -2.033 0.926 1.00 0.00 C ATOM 156 C PRO A 11 5.645 -2.964 -0.293 1.00 0.00 C ATOM 157 O PRO A 11 6.461 -2.844 -1.186 1.00 0.00 O ATOM 158 CB PRO A 11 6.261 -0.639 0.671 1.00 0.00 C ATOM 159 CG PRO A 11 7.758 -0.831 0.992 1.00 0.00 C ATOM 160 CD PRO A 11 7.718 -1.700 2.262 1.00 0.00 C ATOM 0 HA PRO A 11 4.620 -1.937 1.213 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.108 -0.318 -0.359 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.805 0.116 1.311 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.287 -1.326 0.178 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.261 0.120 1.167 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.651 -2.242 2.417 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.541 -1.106 3.159 1.00 0.00 H new ATOM 168 N VAL A 12 4.695 -3.870 -0.270 1.00 0.00 N ATOM 169 CA VAL A 12 4.562 -4.857 -1.389 1.00 0.00 C ATOM 170 C VAL A 12 3.091 -5.088 -1.802 1.00 0.00 C ATOM 171 O VAL A 12 2.681 -6.200 -2.078 1.00 0.00 O ATOM 172 CB VAL A 12 5.265 -6.177 -0.902 1.00 0.00 C ATOM 173 CG1 VAL A 12 4.452 -6.887 0.210 1.00 0.00 C ATOM 174 CG2 VAL A 12 5.540 -7.146 -2.077 1.00 0.00 C ATOM 0 H VAL A 12 4.006 -3.968 0.476 1.00 0.00 H new ATOM 0 HA VAL A 12 5.039 -4.479 -2.293 1.00 0.00 H new ATOM 0 HB VAL A 12 6.224 -5.881 -0.478 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.972 -7.794 0.518 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.347 -6.220 1.066 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.464 -7.147 -0.171 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.026 -8.046 -1.700 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.598 -7.415 -2.555 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.190 -6.660 -2.805 1.00 0.00 H new ATOM 184 N CYS A 13 2.329 -4.025 -1.841 1.00 0.00 N ATOM 185 CA CYS A 13 0.886 -4.162 -2.238 1.00 0.00 C ATOM 186 C CYS A 13 0.751 -3.667 -3.679 1.00 0.00 C ATOM 187 O CYS A 13 0.124 -4.301 -4.506 1.00 0.00 O ATOM 188 CB CYS A 13 0.011 -3.309 -1.331 1.00 0.00 C ATOM 189 SG CYS A 13 -1.695 -3.855 -1.065 1.00 0.00 S ATOM 0 H CYS A 13 2.634 -3.077 -1.619 1.00 0.00 H new ATOM 0 HA CYS A 13 0.570 -5.201 -2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.499 -3.242 -0.358 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.019 -2.300 -1.743 1.00 0.00 H new ATOM 194 N GLY A 14 1.359 -2.533 -3.911 1.00 0.00 N ATOM 195 CA GLY A 14 1.342 -1.888 -5.247 1.00 0.00 C ATOM 196 C GLY A 14 0.613 -0.547 -5.168 1.00 0.00 C ATOM 197 O GLY A 14 0.678 0.239 -6.094 1.00 0.00 O ATOM 0 H GLY A 14 1.881 -2.016 -3.204 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.362 -1.737 -5.601 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.848 -2.539 -5.968 1.00 0.00 H new ATOM 201 N GLU A 15 -0.059 -0.328 -4.062 1.00 0.00 N ATOM 202 CA GLU A 15 -0.816 0.936 -3.855 1.00 0.00 C ATOM 203 C GLU A 15 -0.166 1.772 -2.752 1.00 0.00 C ATOM 204 O GLU A 15 0.695 1.315 -2.026 1.00 0.00 O ATOM 205 CB GLU A 15 -2.272 0.559 -3.493 1.00 0.00 C ATOM 206 CG GLU A 15 -3.166 1.804 -3.272 1.00 0.00 C ATOM 207 CD GLU A 15 -4.615 1.379 -2.986 1.00 0.00 C ATOM 208 OE1 GLU A 15 -5.196 0.767 -3.868 1.00 0.00 O ATOM 209 OE2 GLU A 15 -5.062 1.693 -1.896 1.00 0.00 O ATOM 0 H GLU A 15 -0.112 -0.986 -3.285 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.808 1.542 -4.761 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.695 -0.052 -4.290 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.273 -0.051 -2.589 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.782 2.392 -2.439 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.135 2.443 -4.154 1.00 0.00 H new ATOM 216 N THR A 16 -0.625 2.993 -2.681 1.00 0.00 N ATOM 217 CA THR A 16 -0.112 3.958 -1.667 1.00 0.00 C ATOM 218 C THR A 16 -1.249 4.475 -0.779 1.00 0.00 C ATOM 219 O THR A 16 -2.409 4.336 -1.117 1.00 0.00 O ATOM 220 CB THR A 16 0.570 5.131 -2.399 1.00 0.00 C ATOM 221 OG1 THR A 16 -0.422 5.680 -3.260 1.00 0.00 O ATOM 222 CG2 THR A 16 1.706 4.640 -3.317 1.00 0.00 C ATOM 0 H THR A 16 -1.348 3.368 -3.295 1.00 0.00 H new ATOM 0 HA THR A 16 0.608 3.453 -1.023 1.00 0.00 H new ATOM 0 HB THR A 16 0.975 5.830 -1.668 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.044 6.437 -3.754 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.164 5.493 -3.817 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.457 4.122 -2.721 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.301 3.957 -4.063 1.00 0.00 H new ATOM 230 N CYS A 17 -0.878 5.061 0.332 1.00 0.00 N ATOM 231 CA CYS A 17 -1.900 5.601 1.282 1.00 0.00 C ATOM 232 C CYS A 17 -1.414 6.867 1.991 1.00 0.00 C ATOM 233 O CYS A 17 -1.631 6.999 3.172 1.00 0.00 O ATOM 234 CB CYS A 17 -2.201 4.474 2.280 1.00 0.00 C ATOM 235 SG CYS A 17 -0.768 3.781 3.140 1.00 0.00 S ATOM 0 H CYS A 17 0.091 5.189 0.623 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.801 5.901 0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.901 4.852 3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.706 3.668 1.748 1.00 0.00 H new ATOM 240 N VAL A 18 -0.790 7.754 1.259 1.00 0.00 N ATOM 241 CA VAL A 18 -0.241 9.049 1.787 1.00 0.00 C ATOM 242 C VAL A 18 -1.178 9.787 2.757 1.00 0.00 C ATOM 243 O VAL A 18 -0.725 10.551 3.587 1.00 0.00 O ATOM 244 CB VAL A 18 0.113 9.916 0.542 1.00 0.00 C ATOM 245 CG1 VAL A 18 0.730 11.258 0.968 1.00 0.00 C ATOM 246 CG2 VAL A 18 1.176 9.174 -0.311 1.00 0.00 C ATOM 0 H VAL A 18 -0.629 7.627 0.260 1.00 0.00 H new ATOM 0 HA VAL A 18 0.638 8.844 2.398 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.805 10.089 -0.020 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.969 11.846 0.082 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.019 11.806 1.586 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.641 11.075 1.538 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.427 9.777 -1.184 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.072 9.010 0.287 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.776 8.214 -0.636 1.00 0.00 H new ATOM 256 N GLY A 19 -2.451 9.526 2.618 1.00 0.00 N ATOM 257 CA GLY A 19 -3.471 10.177 3.495 1.00 0.00 C ATOM 258 C GLY A 19 -3.956 9.278 4.647 1.00 0.00 C ATOM 259 O GLY A 19 -4.999 9.523 5.221 1.00 0.00 O ATOM 0 H GLY A 19 -2.833 8.882 1.926 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.049 11.092 3.912 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.328 10.469 2.887 1.00 0.00 H new ATOM 263 N GLY A 20 -3.184 8.265 4.950 1.00 0.00 N ATOM 264 CA GLY A 20 -3.508 7.308 6.042 1.00 0.00 C ATOM 265 C GLY A 20 -4.694 6.407 5.693 1.00 0.00 C ATOM 266 O GLY A 20 -5.612 6.290 6.482 1.00 0.00 O ATOM 0 H GLY A 20 -2.311 8.059 4.464 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.635 6.690 6.251 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.732 7.863 6.953 1.00 0.00 H new ATOM 270 N THR A 21 -4.644 5.803 4.531 1.00 0.00 N ATOM 271 CA THR A 21 -5.763 4.897 4.103 1.00 0.00 C ATOM 272 C THR A 21 -5.315 3.477 3.657 1.00 0.00 C ATOM 273 O THR A 21 -5.080 2.641 4.505 1.00 0.00 O ATOM 274 CB THR A 21 -6.531 5.634 2.960 1.00 0.00 C ATOM 275 OG1 THR A 21 -6.956 6.857 3.544 1.00 0.00 O ATOM 276 CG2 THR A 21 -7.859 4.926 2.609 1.00 0.00 C ATOM 0 H THR A 21 -3.881 5.896 3.860 1.00 0.00 H new ATOM 0 HA THR A 21 -6.400 4.707 4.967 1.00 0.00 H new ATOM 0 HB THR A 21 -5.891 5.700 2.080 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.450 7.382 2.880 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.362 5.471 1.810 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.652 3.908 2.280 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.501 4.900 3.489 1.00 0.00 H new ATOM 284 N CYS A 22 -5.225 3.273 2.360 1.00 0.00 N ATOM 285 CA CYS A 22 -4.824 2.001 1.663 1.00 0.00 C ATOM 286 C CYS A 22 -6.146 1.231 1.423 1.00 0.00 C ATOM 287 O CYS A 22 -6.514 0.935 0.303 1.00 0.00 O ATOM 288 CB CYS A 22 -3.857 1.130 2.528 1.00 0.00 C ATOM 289 SG CYS A 22 -3.174 -0.316 1.675 1.00 0.00 S ATOM 0 H CYS A 22 -5.436 4.017 1.695 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.288 2.225 0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.033 1.756 2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.390 0.792 3.417 1.00 0.00 H new ATOM 294 N ASN A 23 -6.812 0.938 2.514 1.00 0.00 N ATOM 295 CA ASN A 23 -8.120 0.207 2.545 1.00 0.00 C ATOM 296 C ASN A 23 -8.189 -1.059 1.667 1.00 0.00 C ATOM 297 O ASN A 23 -9.101 -1.259 0.889 1.00 0.00 O ATOM 298 CB ASN A 23 -9.218 1.231 2.134 1.00 0.00 C ATOM 299 CG ASN A 23 -10.618 0.612 2.267 1.00 0.00 C ATOM 300 OD1 ASN A 23 -11.072 0.284 3.345 1.00 0.00 O ATOM 301 ND2 ASN A 23 -11.332 0.437 1.188 1.00 0.00 N ATOM 0 H ASN A 23 -6.478 1.194 3.443 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.265 -0.177 3.555 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.147 2.119 2.762 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.054 1.554 1.106 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.264 0.028 1.254 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.958 0.710 0.279 1.00 0.00 H new ATOM 308 N THR A 24 -7.187 -1.880 1.828 1.00 0.00 N ATOM 309 CA THR A 24 -7.117 -3.163 1.052 1.00 0.00 C ATOM 310 C THR A 24 -6.591 -4.307 1.955 1.00 0.00 C ATOM 311 O THR A 24 -5.473 -4.235 2.427 1.00 0.00 O ATOM 312 CB THR A 24 -6.199 -2.944 -0.197 1.00 0.00 C ATOM 313 OG1 THR A 24 -5.864 -4.239 -0.687 1.00 0.00 O ATOM 314 CG2 THR A 24 -4.887 -2.230 0.115 1.00 0.00 C ATOM 0 H THR A 24 -6.407 -1.721 2.466 1.00 0.00 H new ATOM 0 HA THR A 24 -8.111 -3.453 0.711 1.00 0.00 H new ATOM 0 HB THR A 24 -6.745 -2.320 -0.904 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.288 -4.152 -1.475 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.308 -2.116 -0.801 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.099 -1.247 0.535 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.316 -2.816 0.835 1.00 0.00 H new ATOM 322 N PRO A 25 -7.387 -5.337 2.177 1.00 0.00 N ATOM 323 CA PRO A 25 -7.077 -6.383 3.192 1.00 0.00 C ATOM 324 C PRO A 25 -5.773 -7.087 2.812 1.00 0.00 C ATOM 325 O PRO A 25 -5.486 -7.265 1.644 1.00 0.00 O ATOM 326 CB PRO A 25 -8.303 -7.300 3.179 1.00 0.00 C ATOM 327 CG PRO A 25 -8.834 -7.144 1.729 1.00 0.00 C ATOM 328 CD PRO A 25 -8.664 -5.633 1.464 1.00 0.00 C ATOM 0 HA PRO A 25 -6.909 -6.000 4.199 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -8.038 -8.333 3.404 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -9.045 -6.994 3.917 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.263 -7.746 1.022 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -9.875 -7.455 1.644 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -8.598 -5.410 0.399 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.497 -5.053 1.860 1.00 0.00 H new ATOM 336 N GLY A 26 -5.025 -7.458 3.817 1.00 0.00 N ATOM 337 CA GLY A 26 -3.732 -8.145 3.583 1.00 0.00 C ATOM 338 C GLY A 26 -2.626 -7.101 3.744 1.00 0.00 C ATOM 339 O GLY A 26 -1.586 -7.379 4.310 1.00 0.00 O ATOM 0 H GLY A 26 -5.262 -7.311 4.798 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.596 -8.961 4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.705 -8.583 2.585 1.00 0.00 H new ATOM 343 N CYS A 27 -2.900 -5.920 3.237 1.00 0.00 N ATOM 344 CA CYS A 27 -1.923 -4.803 3.312 1.00 0.00 C ATOM 345 C CYS A 27 -2.356 -3.812 4.400 1.00 0.00 C ATOM 346 O CYS A 27 -3.524 -3.594 4.657 1.00 0.00 O ATOM 347 CB CYS A 27 -1.877 -4.115 1.956 1.00 0.00 C ATOM 348 SG CYS A 27 -1.568 -5.137 0.493 1.00 0.00 S ATOM 0 H CYS A 27 -3.776 -5.687 2.769 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.932 -5.180 3.565 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.827 -3.602 1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.103 -3.348 1.997 1.00 0.00 H new ATOM 353 N THR A 28 -1.336 -3.255 4.982 1.00 0.00 N ATOM 354 CA THR A 28 -1.422 -2.254 6.075 1.00 0.00 C ATOM 355 C THR A 28 -0.818 -0.982 5.527 1.00 0.00 C ATOM 356 O THR A 28 -0.167 -1.011 4.506 1.00 0.00 O ATOM 357 CB THR A 28 -0.621 -2.771 7.253 1.00 0.00 C ATOM 358 OG1 THR A 28 -1.375 -3.831 7.827 1.00 0.00 O ATOM 359 CG2 THR A 28 -0.352 -1.731 8.344 1.00 0.00 C ATOM 0 H THR A 28 -0.375 -3.473 4.720 1.00 0.00 H new ATOM 0 HA THR A 28 -2.444 -2.074 6.408 1.00 0.00 H new ATOM 0 HB THR A 28 0.356 -3.075 6.878 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.891 -4.198 8.596 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.226 -2.188 9.147 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.209 -0.897 7.922 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.300 -1.367 8.741 1.00 0.00 H new ATOM 367 N CYS A 29 -1.030 0.096 6.225 1.00 0.00 N ATOM 368 CA CYS A 29 -0.470 1.379 5.750 1.00 0.00 C ATOM 369 C CYS A 29 0.682 1.923 6.582 1.00 0.00 C ATOM 370 O CYS A 29 0.628 2.039 7.791 1.00 0.00 O ATOM 371 CB CYS A 29 -1.575 2.429 5.724 1.00 0.00 C ATOM 372 SG CYS A 29 -1.095 4.067 5.112 1.00 0.00 S ATOM 0 H CYS A 29 -1.562 0.141 7.094 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.066 1.171 4.759 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.390 2.055 5.105 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.968 2.541 6.735 1.00 0.00 H new