USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 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= -0.106 (180deg=-0.106) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -156:sc= -1.77 USER MOD Single : A 8 ASN :FLIP amide:sc= 0.444 F(o=-0.57,f=0.44) 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= -0.35 X(o=-0.35,f=-0.35) USER MOD Single : A 24 THR OG1 : rot -84:sc= -1.95! USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.297 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.904 2.363 5.786 1.00 0.00 N ATOM 2 CA SER A 1 3.234 2.959 6.106 1.00 0.00 C ATOM 3 C SER A 1 2.764 4.291 5.530 1.00 0.00 C ATOM 4 O SER A 1 2.445 4.278 4.358 1.00 0.00 O ATOM 5 CB SER A 1 4.352 2.355 5.228 1.00 0.00 C ATOM 6 OG SER A 1 5.523 3.017 5.679 1.00 0.00 O ATOM 0 H3 SER A 1 1.891 1.366 6.080 1.00 0.00 H new ATOM 0 HA SER A 1 3.646 2.887 7.112 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.426 1.275 5.359 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.172 2.536 4.168 1.00 0.00 H new ATOM 0 HG SER A 1 6.297 2.693 5.173 1.00 0.00 H new ATOM 12 N TRP A 2 2.719 5.359 6.300 1.00 0.00 N ATOM 13 CA TRP A 2 2.241 6.684 5.773 1.00 0.00 C ATOM 14 C TRP A 2 1.943 6.737 4.247 1.00 0.00 C ATOM 15 O TRP A 2 0.790 6.920 3.926 1.00 0.00 O ATOM 16 CB TRP A 2 3.278 7.846 6.158 1.00 0.00 C ATOM 17 CG TRP A 2 3.190 8.911 5.045 1.00 0.00 C ATOM 18 CD1 TRP A 2 2.031 9.493 4.609 1.00 0.00 C ATOM 19 CD2 TRP A 2 4.209 9.350 4.290 1.00 0.00 C ATOM 20 NE1 TRP A 2 2.427 10.243 3.608 1.00 0.00 N ATOM 21 CE2 TRP A 2 3.720 10.223 3.334 1.00 0.00 C ATOM 22 CE3 TRP A 2 5.569 9.058 4.322 1.00 0.00 C ATOM 23 CZ2 TRP A 2 4.583 10.790 2.415 1.00 0.00 C ATOM 24 CZ3 TRP A 2 6.431 9.632 3.400 1.00 0.00 C ATOM 25 CH2 TRP A 2 5.940 10.502 2.441 1.00 0.00 C ATOM 0 H TRP A 2 2.996 5.368 7.282 1.00 0.00 H new ATOM 0 HA TRP A 2 1.278 6.837 6.260 1.00 0.00 H new ATOM 0 HB2 TRP A 2 3.031 8.279 7.127 1.00 0.00 H new ATOM 0 HB3 TRP A 2 4.291 7.450 6.235 1.00 0.00 H new ATOM 0 HD1 TRP A 2 1.031 9.366 4.996 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.772 10.811 3.070 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.955 8.381 5.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.196 11.466 1.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.485 9.401 3.430 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.607 10.952 1.720 1.00 0.00 H new ATOM 36 N PRO A 3 2.898 6.590 3.347 1.00 0.00 N ATOM 37 CA PRO A 3 2.641 6.760 1.905 1.00 0.00 C ATOM 38 C PRO A 3 2.384 5.474 1.104 1.00 0.00 C ATOM 39 O PRO A 3 1.840 5.568 0.024 1.00 0.00 O ATOM 40 CB PRO A 3 3.856 7.488 1.429 1.00 0.00 C ATOM 41 CG PRO A 3 5.004 6.816 2.233 1.00 0.00 C ATOM 42 CD PRO A 3 4.345 6.291 3.549 1.00 0.00 C ATOM 0 HA PRO A 3 1.703 7.292 1.747 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.998 7.377 0.354 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.792 8.557 1.633 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.453 6.000 1.667 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.800 7.529 2.450 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.520 5.224 3.690 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.742 6.798 4.428 1.00 0.00 H new ATOM 50 N VAL A 4 2.769 4.329 1.615 1.00 0.00 N ATOM 51 CA VAL A 4 2.545 3.051 0.854 1.00 0.00 C ATOM 52 C VAL A 4 1.863 1.949 1.676 1.00 0.00 C ATOM 53 O VAL A 4 1.822 2.004 2.888 1.00 0.00 O ATOM 54 CB VAL A 4 3.919 2.512 0.345 1.00 0.00 C ATOM 55 CG1 VAL A 4 3.748 1.612 -0.903 1.00 0.00 C ATOM 56 CG2 VAL A 4 4.911 3.660 0.073 1.00 0.00 C ATOM 0 H VAL A 4 3.226 4.220 2.520 1.00 0.00 H new ATOM 0 HA VAL A 4 1.873 3.297 0.032 1.00 0.00 H new ATOM 0 HB VAL A 4 4.339 1.896 1.140 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.724 1.254 -1.230 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.115 0.761 -0.654 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.284 2.186 -1.705 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.856 3.248 -0.280 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.499 4.325 -0.686 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.080 4.220 0.993 1.00 0.00 H new ATOM 66 N CYS A 5 1.344 0.977 0.966 1.00 0.00 N ATOM 67 CA CYS A 5 0.660 -0.187 1.618 1.00 0.00 C ATOM 68 C CYS A 5 1.735 -1.305 1.747 1.00 0.00 C ATOM 69 O CYS A 5 2.426 -1.643 0.800 1.00 0.00 O ATOM 70 CB CYS A 5 -0.495 -0.620 0.728 1.00 0.00 C ATOM 71 SG CYS A 5 -1.974 0.417 0.585 1.00 0.00 S ATOM 0 H CYS A 5 1.365 0.939 -0.053 1.00 0.00 H new ATOM 0 HA CYS A 5 0.253 0.051 2.601 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.096 -0.754 -0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.820 -1.601 1.075 1.00 0.00 H new ATOM 76 N THR A 6 1.812 -1.851 2.939 1.00 0.00 N ATOM 77 CA THR A 6 2.794 -2.927 3.272 1.00 0.00 C ATOM 78 C THR A 6 2.172 -4.203 3.836 1.00 0.00 C ATOM 79 O THR A 6 1.013 -4.231 4.185 1.00 0.00 O ATOM 80 CB THR A 6 3.834 -2.276 4.276 1.00 0.00 C ATOM 81 OG1 THR A 6 4.390 -3.287 5.102 1.00 0.00 O ATOM 82 CG2 THR A 6 3.215 -1.269 5.268 1.00 0.00 C ATOM 0 H THR A 6 1.212 -1.583 3.719 1.00 0.00 H new ATOM 0 HA THR A 6 3.273 -3.274 2.357 1.00 0.00 H new ATOM 0 HB THR A 6 4.554 -1.767 3.636 1.00 0.00 H new ATOM 0 HG1 THR A 6 4.715 -2.887 5.935 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.995 -0.872 5.917 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.752 -0.452 4.715 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.460 -1.771 5.873 1.00 0.00 H new ATOM 90 N ARG A 7 3.009 -5.206 3.896 1.00 0.00 N ATOM 91 CA ARG A 7 2.634 -6.550 4.412 1.00 0.00 C ATOM 92 C ARG A 7 3.540 -6.799 5.627 1.00 0.00 C ATOM 93 O ARG A 7 4.655 -7.267 5.495 1.00 0.00 O ATOM 94 CB ARG A 7 2.884 -7.600 3.307 1.00 0.00 C ATOM 95 CG ARG A 7 2.473 -9.027 3.775 1.00 0.00 C ATOM 96 CD ARG A 7 0.941 -9.173 3.744 1.00 0.00 C ATOM 97 NE ARG A 7 0.593 -10.593 4.056 1.00 0.00 N ATOM 98 CZ ARG A 7 -0.229 -10.866 5.033 1.00 0.00 C ATOM 99 NH1 ARG A 7 -1.512 -10.840 4.798 1.00 0.00 N ATOM 100 NH2 ARG A 7 0.260 -11.155 6.207 1.00 0.00 N ATOM 0 H ARG A 7 3.981 -5.140 3.593 1.00 0.00 H new ATOM 0 HA ARG A 7 1.584 -6.614 4.696 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.320 -7.332 2.414 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.938 -7.596 3.031 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.931 -9.776 3.129 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.843 -9.208 4.784 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.482 -8.502 4.470 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.554 -8.895 2.764 1.00 0.00 H new ATOM 0 HE ARG A 7 0.998 -11.350 3.505 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.855 -10.610 3.865 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.172 -11.050 5.547 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.270 -11.165 6.350 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.367 -11.371 6.982 1.00 0.00 H new ATOM 114 N ASN A 8 3.016 -6.457 6.777 1.00 0.00 N ATOM 115 CA ASN A 8 3.742 -6.625 8.076 1.00 0.00 C ATOM 116 C ASN A 8 5.177 -6.050 8.008 1.00 0.00 C ATOM 117 O ASN A 8 6.135 -6.639 8.468 1.00 0.00 O ATOM 118 CB ASN A 8 3.714 -8.142 8.388 1.00 0.00 C ATOM 119 CG ASN A 8 4.177 -8.472 9.817 1.00 0.00 C ATOM 120 OD1 ASN A 8 3.282 -8.839 10.690 1.00 0.00 O flip ATOM 121 ND2 ASN A 8 5.341 -8.402 10.158 1.00 0.00 N flip ATOM 0 H ASN A 8 2.084 -6.055 6.873 1.00 0.00 H new ATOM 0 HA ASN A 8 3.262 -6.065 8.879 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.701 -8.518 8.245 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.352 -8.665 7.676 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.053 -8.116 9.486 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.606 -8.629 11.116 1.00 0.00 H new ATOM 128 N GLY A 9 5.259 -4.888 7.408 1.00 0.00 N ATOM 129 CA GLY A 9 6.562 -4.172 7.254 1.00 0.00 C ATOM 130 C GLY A 9 7.204 -4.291 5.865 1.00 0.00 C ATOM 131 O GLY A 9 8.356 -3.935 5.701 1.00 0.00 O ATOM 0 H GLY A 9 4.459 -4.396 7.010 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.409 -3.116 7.478 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.262 -4.557 7.996 1.00 0.00 H new ATOM 135 N LEU A 10 6.454 -4.780 4.911 1.00 0.00 N ATOM 136 CA LEU A 10 6.951 -4.948 3.518 1.00 0.00 C ATOM 137 C LEU A 10 6.066 -4.136 2.545 1.00 0.00 C ATOM 138 O LEU A 10 5.133 -4.697 2.010 1.00 0.00 O ATOM 139 CB LEU A 10 6.910 -6.452 3.208 1.00 0.00 C ATOM 140 CG LEU A 10 7.925 -7.227 4.103 1.00 0.00 C ATOM 141 CD1 LEU A 10 7.683 -8.740 3.957 1.00 0.00 C ATOM 142 CD2 LEU A 10 9.377 -6.922 3.659 1.00 0.00 C ATOM 0 H LEU A 10 5.488 -5.078 5.048 1.00 0.00 H new ATOM 0 HA LEU A 10 7.969 -4.576 3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.903 -6.836 3.375 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.144 -6.618 2.156 1.00 0.00 H new ATOM 0 HG LEU A 10 7.785 -6.914 5.138 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.392 -9.284 4.582 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.666 -8.978 4.270 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.820 -9.031 2.916 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.074 -7.470 4.293 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.512 -7.228 2.622 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.568 -5.853 3.749 1.00 0.00 H new ATOM 154 N PRO A 11 6.345 -2.861 2.337 1.00 0.00 N ATOM 155 CA PRO A 11 5.667 -2.022 1.289 1.00 0.00 C ATOM 156 C PRO A 11 5.709 -2.717 -0.079 1.00 0.00 C ATOM 157 O PRO A 11 6.595 -2.474 -0.877 1.00 0.00 O ATOM 158 CB PRO A 11 6.419 -0.676 1.352 1.00 0.00 C ATOM 159 CG PRO A 11 7.780 -1.051 1.990 1.00 0.00 C ATOM 160 CD PRO A 11 7.371 -2.063 3.068 1.00 0.00 C ATOM 0 HA PRO A 11 4.601 -1.869 1.459 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.547 -0.241 0.361 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.881 0.056 1.955 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.464 -1.487 1.262 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.281 -0.183 2.417 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.210 -2.675 3.398 1.00 0.00 H new ATOM 0 HD3 PRO A 11 6.962 -1.578 3.954 1.00 0.00 H new ATOM 168 N VAL A 12 4.736 -3.571 -0.297 1.00 0.00 N ATOM 169 CA VAL A 12 4.670 -4.323 -1.590 1.00 0.00 C ATOM 170 C VAL A 12 3.217 -4.675 -1.963 1.00 0.00 C ATOM 171 O VAL A 12 2.966 -5.684 -2.595 1.00 0.00 O ATOM 172 CB VAL A 12 5.574 -5.604 -1.422 1.00 0.00 C ATOM 173 CG1 VAL A 12 4.918 -6.697 -0.533 1.00 0.00 C ATOM 174 CG2 VAL A 12 5.962 -6.190 -2.797 1.00 0.00 C ATOM 0 H VAL A 12 3.987 -3.779 0.363 1.00 0.00 H new ATOM 0 HA VAL A 12 5.039 -3.713 -2.415 1.00 0.00 H new ATOM 0 HB VAL A 12 6.477 -5.276 -0.907 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.588 -7.553 -0.455 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.729 -6.292 0.461 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.976 -7.013 -0.981 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.585 -7.073 -2.654 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.060 -6.468 -3.342 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.515 -5.444 -3.367 1.00 0.00 H new ATOM 184 N CYS A 13 2.288 -3.836 -1.577 1.00 0.00 N ATOM 185 CA CYS A 13 0.854 -4.119 -1.912 1.00 0.00 C ATOM 186 C CYS A 13 0.656 -3.752 -3.382 1.00 0.00 C ATOM 187 O CYS A 13 0.051 -4.481 -4.144 1.00 0.00 O ATOM 188 CB CYS A 13 -0.074 -3.261 -1.076 1.00 0.00 C ATOM 189 SG CYS A 13 -1.835 -3.682 -1.054 1.00 0.00 S ATOM 0 H CYS A 13 2.455 -2.978 -1.051 1.00 0.00 H new ATOM 0 HA CYS A 13 0.628 -5.167 -1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.287 -3.283 -0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.019 -2.232 -1.424 1.00 0.00 H new ATOM 194 N GLY A 14 1.193 -2.604 -3.701 1.00 0.00 N ATOM 195 CA GLY A 14 1.119 -2.049 -5.071 1.00 0.00 C ATOM 196 C GLY A 14 0.384 -0.710 -5.028 1.00 0.00 C ATOM 197 O GLY A 14 0.456 0.052 -5.974 1.00 0.00 O ATOM 0 H GLY A 14 1.696 -2.013 -3.039 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.122 -1.915 -5.477 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.598 -2.743 -5.730 1.00 0.00 H new ATOM 201 N GLU A 15 -0.298 -0.464 -3.931 1.00 0.00 N ATOM 202 CA GLU A 15 -1.057 0.809 -3.774 1.00 0.00 C ATOM 203 C GLU A 15 -0.400 1.678 -2.704 1.00 0.00 C ATOM 204 O GLU A 15 0.473 1.245 -1.975 1.00 0.00 O ATOM 205 CB GLU A 15 -2.520 0.449 -3.398 1.00 0.00 C ATOM 206 CG GLU A 15 -3.459 1.686 -3.276 1.00 0.00 C ATOM 207 CD GLU A 15 -3.449 2.539 -4.564 1.00 0.00 C ATOM 208 OE1 GLU A 15 -3.751 1.970 -5.600 1.00 0.00 O ATOM 209 OE2 GLU A 15 -3.142 3.716 -4.444 1.00 0.00 O ATOM 0 H GLU A 15 -0.358 -1.099 -3.135 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.054 1.381 -4.702 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.923 -0.229 -4.151 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.520 -0.091 -2.451 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.476 1.352 -3.068 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.146 2.299 -2.431 1.00 0.00 H new ATOM 216 N THR A 16 -0.866 2.896 -2.662 1.00 0.00 N ATOM 217 CA THR A 16 -0.349 3.898 -1.685 1.00 0.00 C ATOM 218 C THR A 16 -1.434 4.411 -0.732 1.00 0.00 C ATOM 219 O THR A 16 -2.610 4.218 -0.968 1.00 0.00 O ATOM 220 CB THR A 16 0.257 5.068 -2.476 1.00 0.00 C ATOM 221 OG1 THR A 16 -0.792 5.532 -3.321 1.00 0.00 O ATOM 222 CG2 THR A 16 1.383 4.599 -3.421 1.00 0.00 C ATOM 0 H THR A 16 -1.600 3.247 -3.277 1.00 0.00 H new ATOM 0 HA THR A 16 0.403 3.415 -1.061 1.00 0.00 H new ATOM 0 HB THR A 16 0.658 5.809 -1.784 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.470 6.286 -3.857 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.785 5.456 -3.962 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.177 4.133 -2.838 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.984 3.876 -4.132 1.00 0.00 H new ATOM 230 N CYS A 17 -0.988 5.052 0.321 1.00 0.00 N ATOM 231 CA CYS A 17 -1.933 5.606 1.340 1.00 0.00 C ATOM 232 C CYS A 17 -1.415 6.890 1.986 1.00 0.00 C ATOM 233 O CYS A 17 -1.537 7.036 3.181 1.00 0.00 O ATOM 234 CB CYS A 17 -2.149 4.506 2.387 1.00 0.00 C ATOM 235 SG CYS A 17 -0.658 3.761 3.095 1.00 0.00 S ATOM 0 H CYS A 17 -0.001 5.216 0.519 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.871 5.885 0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.742 4.922 3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.743 3.714 1.932 1.00 0.00 H new ATOM 240 N VAL A 18 -0.871 7.776 1.191 1.00 0.00 N ATOM 241 CA VAL A 18 -0.313 9.085 1.669 1.00 0.00 C ATOM 242 C VAL A 18 -1.225 9.782 2.693 1.00 0.00 C ATOM 243 O VAL A 18 -0.760 10.545 3.515 1.00 0.00 O ATOM 244 CB VAL A 18 -0.071 9.960 0.403 1.00 0.00 C ATOM 245 CG1 VAL A 18 0.560 11.302 0.802 1.00 0.00 C ATOM 246 CG2 VAL A 18 0.951 9.235 -0.519 1.00 0.00 C ATOM 0 H VAL A 18 -0.786 7.641 0.184 1.00 0.00 H new ATOM 0 HA VAL A 18 0.621 8.920 2.206 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.025 10.121 -0.099 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.725 11.906 -0.090 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.109 11.832 1.480 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.513 11.122 1.300 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.129 9.838 -1.410 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.889 9.094 0.018 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.552 8.264 -0.812 1.00 0.00 H new ATOM 256 N GLY A 19 -2.497 9.483 2.599 1.00 0.00 N ATOM 257 CA GLY A 19 -3.508 10.073 3.519 1.00 0.00 C ATOM 258 C GLY A 19 -3.980 9.044 4.559 1.00 0.00 C ATOM 259 O GLY A 19 -5.122 9.062 4.978 1.00 0.00 O ATOM 0 H GLY A 19 -2.881 8.840 1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.081 10.938 4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.362 10.431 2.944 1.00 0.00 H new ATOM 263 N GLY A 20 -3.065 8.181 4.934 1.00 0.00 N ATOM 264 CA GLY A 20 -3.294 7.097 5.936 1.00 0.00 C ATOM 265 C GLY A 20 -4.614 6.374 5.708 1.00 0.00 C ATOM 266 O GLY A 20 -5.450 6.299 6.587 1.00 0.00 O ATOM 0 H GLY A 20 -2.116 8.189 4.561 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.475 6.379 5.886 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.284 7.523 6.939 1.00 0.00 H new ATOM 270 N THR A 21 -4.736 5.866 4.509 1.00 0.00 N ATOM 271 CA THR A 21 -5.980 5.122 4.123 1.00 0.00 C ATOM 272 C THR A 21 -5.741 3.654 3.704 1.00 0.00 C ATOM 273 O THR A 21 -6.064 2.760 4.461 1.00 0.00 O ATOM 274 CB THR A 21 -6.656 5.910 2.974 1.00 0.00 C ATOM 275 OG1 THR A 21 -6.909 7.189 3.538 1.00 0.00 O ATOM 276 CG2 THR A 21 -8.060 5.361 2.650 1.00 0.00 C ATOM 0 H THR A 21 -4.029 5.933 3.777 1.00 0.00 H new ATOM 0 HA THR A 21 -6.618 5.058 5.004 1.00 0.00 H new ATOM 0 HB THR A 21 -6.030 5.876 2.082 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.340 7.762 2.870 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.499 5.941 1.839 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.981 4.317 2.348 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.693 5.436 3.534 1.00 0.00 H new ATOM 284 N CYS A 22 -5.186 3.471 2.529 1.00 0.00 N ATOM 285 CA CYS A 22 -4.873 2.129 1.918 1.00 0.00 C ATOM 286 C CYS A 22 -6.158 1.275 1.758 1.00 0.00 C ATOM 287 O CYS A 22 -6.647 1.114 0.657 1.00 0.00 O ATOM 288 CB CYS A 22 -3.846 1.363 2.804 1.00 0.00 C ATOM 289 SG CYS A 22 -3.212 -0.167 2.074 1.00 0.00 S ATOM 0 H CYS A 22 -4.919 4.250 1.927 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.446 2.301 0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.006 2.024 3.016 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.315 1.127 3.759 1.00 0.00 H new ATOM 294 N ASN A 23 -6.662 0.761 2.856 1.00 0.00 N ATOM 295 CA ASN A 23 -7.897 -0.083 2.900 1.00 0.00 C ATOM 296 C ASN A 23 -7.907 -1.204 1.843 1.00 0.00 C ATOM 297 O ASN A 23 -8.838 -1.366 1.076 1.00 0.00 O ATOM 298 CB ASN A 23 -9.122 0.867 2.725 1.00 0.00 C ATOM 299 CG ASN A 23 -10.434 0.082 2.899 1.00 0.00 C ATOM 300 OD1 ASN A 23 -10.713 -0.469 3.944 1.00 0.00 O ATOM 301 ND2 ASN A 23 -11.265 0.008 1.895 1.00 0.00 N ATOM 0 H ASN A 23 -6.240 0.903 3.774 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.936 -0.599 3.859 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.073 1.674 3.456 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.095 1.329 1.738 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.139 -0.509 1.993 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.041 0.467 1.012 1.00 0.00 H new ATOM 308 N THR A 24 -6.830 -1.944 1.853 1.00 0.00 N ATOM 309 CA THR A 24 -6.661 -3.093 0.903 1.00 0.00 C ATOM 310 C THR A 24 -6.399 -4.399 1.681 1.00 0.00 C ATOM 311 O THR A 24 -5.883 -4.353 2.782 1.00 0.00 O ATOM 312 CB THR A 24 -5.475 -2.796 -0.041 1.00 0.00 C ATOM 313 OG1 THR A 24 -4.501 -2.121 0.734 1.00 0.00 O ATOM 314 CG2 THR A 24 -5.840 -1.811 -1.137 1.00 0.00 C ATOM 0 H THR A 24 -6.045 -1.801 2.488 1.00 0.00 H new ATOM 0 HA THR A 24 -7.574 -3.216 0.321 1.00 0.00 H new ATOM 0 HB THR A 24 -5.151 -3.739 -0.482 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.709 -1.164 0.759 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.972 -1.636 -1.773 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.653 -2.219 -1.737 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.157 -0.869 -0.689 1.00 0.00 H new ATOM 322 N PRO A 25 -6.748 -5.535 1.104 1.00 0.00 N ATOM 323 CA PRO A 25 -6.620 -6.852 1.793 1.00 0.00 C ATOM 324 C PRO A 25 -5.158 -7.084 2.190 1.00 0.00 C ATOM 325 O PRO A 25 -4.265 -6.713 1.454 1.00 0.00 O ATOM 326 CB PRO A 25 -7.167 -7.859 0.770 1.00 0.00 C ATOM 327 CG PRO A 25 -6.910 -7.155 -0.587 1.00 0.00 C ATOM 328 CD PRO A 25 -7.283 -5.691 -0.280 1.00 0.00 C ATOM 0 HA PRO A 25 -7.172 -6.934 2.729 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.651 -8.817 0.831 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -8.227 -8.058 0.927 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -5.871 -7.251 -0.904 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -7.526 -7.572 -1.384 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -6.822 -4.994 -0.980 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -8.359 -5.523 -0.326 1.00 0.00 H new ATOM 336 N GLY A 26 -4.987 -7.701 3.335 1.00 0.00 N ATOM 337 CA GLY A 26 -3.639 -8.016 3.916 1.00 0.00 C ATOM 338 C GLY A 26 -2.584 -6.926 3.657 1.00 0.00 C ATOM 339 O GLY A 26 -1.404 -7.206 3.585 1.00 0.00 O ATOM 0 H GLY A 26 -5.764 -8.014 3.918 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.742 -8.162 4.991 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.285 -8.959 3.499 1.00 0.00 H new ATOM 343 N CYS A 27 -3.062 -5.711 3.529 1.00 0.00 N ATOM 344 CA CYS A 27 -2.201 -4.531 3.280 1.00 0.00 C ATOM 345 C CYS A 27 -2.523 -3.506 4.373 1.00 0.00 C ATOM 346 O CYS A 27 -3.662 -3.125 4.563 1.00 0.00 O ATOM 347 CB CYS A 27 -2.541 -4.008 1.901 1.00 0.00 C ATOM 348 SG CYS A 27 -2.064 -5.000 0.461 1.00 0.00 S ATOM 0 H CYS A 27 -4.056 -5.490 3.591 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.136 -4.760 3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.620 -3.859 1.859 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.080 -3.026 1.795 1.00 0.00 H new ATOM 353 N THR A 28 -1.480 -3.102 5.041 1.00 0.00 N ATOM 354 CA THR A 28 -1.556 -2.105 6.149 1.00 0.00 C ATOM 355 C THR A 28 -0.843 -0.868 5.646 1.00 0.00 C ATOM 356 O THR A 28 -0.235 -0.934 4.602 1.00 0.00 O ATOM 357 CB THR A 28 -0.870 -2.715 7.399 1.00 0.00 C ATOM 358 OG1 THR A 28 -0.503 -1.654 8.270 1.00 0.00 O ATOM 359 CG2 THR A 28 0.400 -3.538 7.115 1.00 0.00 C ATOM 0 H THR A 28 -0.535 -3.437 4.856 1.00 0.00 H new ATOM 0 HA THR A 28 -2.576 -1.847 6.433 1.00 0.00 H new ATOM 0 HB THR A 28 -1.598 -3.403 7.828 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.069 -2.021 9.068 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.803 -3.920 8.053 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.153 -4.373 6.459 1.00 0.00 H new ATOM 0 HG23 THR A 28 1.144 -2.904 6.632 1.00 0.00 H new ATOM 367 N CYS A 29 -0.908 0.214 6.370 1.00 0.00 N ATOM 368 CA CYS A 29 -0.218 1.433 5.869 1.00 0.00 C ATOM 369 C CYS A 29 1.002 1.946 6.632 1.00 0.00 C ATOM 370 O CYS A 29 1.084 1.951 7.843 1.00 0.00 O ATOM 371 CB CYS A 29 -1.260 2.554 5.799 1.00 0.00 C ATOM 372 SG CYS A 29 -0.725 4.129 5.080 1.00 0.00 S ATOM 0 H CYS A 29 -1.394 0.307 7.262 1.00 0.00 H new ATOM 0 HA CYS A 29 0.201 1.132 4.909 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.111 2.190 5.223 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.618 2.747 6.810 1.00 0.00 H new TER 377 CYS A 29