USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.0793 (180deg=-0.0793) USER MOD Set 1.2: A 22 SER OG : rot 135:sc= 0.596 USER MOD Set 1.3: A 27 THR OG1 : rot 32:sc= 0.573 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0354 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.199 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 34:sc= 1.12 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc=-0.00856 F(o=-1.7!,f=-0.0086) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.952 8.211 0.949 1.00 0.00 N ATOM 2 CA GLY A 1 1.991 9.033 0.245 1.00 0.00 C ATOM 3 C GLY A 1 1.987 8.787 -1.253 1.00 0.00 C ATOM 4 O GLY A 1 0.940 8.880 -1.892 1.00 0.00 O ATOM 0 H2 GLY A 1 2.910 8.422 1.967 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.995 8.839 0.642 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.211 10.084 0.435 1.00 0.00 H new ATOM 8 N VAL A 2 3.148 8.476 -1.822 1.00 0.00 N ATOM 9 CA VAL A 2 3.243 8.229 -3.258 1.00 0.00 C ATOM 10 C VAL A 2 2.801 6.801 -3.586 1.00 0.00 C ATOM 11 O VAL A 2 3.407 5.833 -3.133 1.00 0.00 O ATOM 12 CB VAL A 2 4.672 8.465 -3.779 1.00 0.00 C ATOM 13 CG1 VAL A 2 4.673 8.612 -5.291 1.00 0.00 C ATOM 14 CG2 VAL A 2 5.299 9.685 -3.119 1.00 0.00 C ATOM 0 H VAL A 2 4.030 8.389 -1.316 1.00 0.00 H new ATOM 0 HA VAL A 2 2.579 8.935 -3.756 1.00 0.00 H new ATOM 0 HB VAL A 2 5.275 7.595 -3.518 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.692 8.778 -5.640 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.278 7.703 -5.745 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.050 9.460 -5.575 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.308 9.829 -3.505 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.697 10.567 -3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.341 9.534 -2.040 1.00 0.00 H new ATOM 24 N PRO A 3 1.720 6.644 -4.361 1.00 0.00 N ATOM 25 CA PRO A 3 1.179 5.332 -4.719 1.00 0.00 C ATOM 26 C PRO A 3 1.938 4.621 -5.838 1.00 0.00 C ATOM 27 O PRO A 3 1.335 4.165 -6.807 1.00 0.00 O ATOM 28 CB PRO A 3 -0.263 5.639 -5.163 1.00 0.00 C ATOM 29 CG PRO A 3 -0.459 7.111 -4.964 1.00 0.00 C ATOM 30 CD PRO A 3 0.911 7.724 -4.926 1.00 0.00 C ATOM 0 HA PRO A 3 1.255 4.647 -3.875 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.416 5.364 -6.207 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.981 5.068 -4.575 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.052 7.536 -5.774 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.998 7.309 -4.037 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.255 8.013 -5.919 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.939 8.620 -4.306 1.00 0.00 H new ATOM 38 N ILE A 4 3.248 4.493 -5.693 1.00 0.00 N ATOM 39 CA ILE A 4 4.044 3.796 -6.706 1.00 0.00 C ATOM 40 C ILE A 4 4.252 2.334 -6.320 1.00 0.00 C ATOM 41 O ILE A 4 5.122 1.654 -6.859 1.00 0.00 O ATOM 42 CB ILE A 4 5.426 4.452 -6.980 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.378 4.328 -5.776 1.00 0.00 C ATOM 44 CG2 ILE A 4 5.252 5.907 -7.389 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.096 5.287 -4.642 1.00 0.00 C ATOM 0 H ILE A 4 3.780 4.853 -4.901 1.00 0.00 H new ATOM 0 HA ILE A 4 3.466 3.868 -7.627 1.00 0.00 H new ATOM 0 HB ILE A 4 5.887 3.909 -7.805 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.325 3.309 -5.393 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.400 4.486 -6.121 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.229 6.351 -7.577 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.649 5.961 -8.295 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.753 6.453 -6.588 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.817 5.125 -3.841 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.179 6.312 -5.003 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.088 5.117 -4.263 1.00 0.00 H new ATOM 57 N CYS A 5 3.438 1.854 -5.391 1.00 0.00 N ATOM 58 CA CYS A 5 3.526 0.472 -4.941 1.00 0.00 C ATOM 59 C CYS A 5 2.649 -0.414 -5.820 1.00 0.00 C ATOM 60 O CYS A 5 2.977 -1.565 -6.087 1.00 0.00 O ATOM 61 CB CYS A 5 3.093 0.361 -3.476 1.00 0.00 C ATOM 62 SG CYS A 5 3.772 1.672 -2.400 1.00 0.00 S ATOM 0 H CYS A 5 2.709 2.401 -4.934 1.00 0.00 H new ATOM 0 HA CYS A 5 4.561 0.139 -5.021 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.005 0.392 -3.426 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.403 -0.610 -3.089 1.00 0.00 H new ATOM 67 N GLY A 6 1.531 0.151 -6.276 1.00 0.00 N ATOM 68 CA GLY A 6 0.613 -0.580 -7.131 1.00 0.00 C ATOM 69 C GLY A 6 -0.088 -1.710 -6.404 1.00 0.00 C ATOM 70 O GLY A 6 -0.431 -2.727 -7.004 1.00 0.00 O ATOM 0 H GLY A 6 1.246 1.107 -6.066 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.133 0.108 -7.529 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.160 -0.985 -7.982 1.00 0.00 H new ATOM 74 N GLU A 7 -0.309 -1.525 -5.112 1.00 0.00 N ATOM 75 CA GLU A 7 -0.973 -2.525 -4.302 1.00 0.00 C ATOM 76 C GLU A 7 -2.242 -1.965 -3.687 1.00 0.00 C ATOM 77 O GLU A 7 -2.298 -0.792 -3.311 1.00 0.00 O ATOM 78 CB GLU A 7 -0.051 -3.028 -3.197 1.00 0.00 C ATOM 79 CG GLU A 7 1.149 -3.801 -3.709 1.00 0.00 C ATOM 80 CD GLU A 7 2.083 -4.224 -2.598 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.886 -3.790 -1.444 1.00 0.00 O ATOM 82 OE2 GLU A 7 3.029 -4.980 -2.874 1.00 0.00 O ATOM 0 H GLU A 7 -0.035 -0.685 -4.603 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.232 -3.359 -4.954 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.299 -2.177 -2.612 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.622 -3.666 -2.522 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.805 -4.685 -4.246 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.695 -3.186 -4.424 1.00 0.00 H new ATOM 89 N THR A 8 -3.252 -2.807 -3.580 1.00 0.00 N ATOM 90 CA THR A 8 -4.513 -2.409 -3.001 1.00 0.00 C ATOM 91 C THR A 8 -4.556 -2.767 -1.518 1.00 0.00 C ATOM 92 O THR A 8 -4.205 -3.876 -1.122 1.00 0.00 O ATOM 93 CB THR A 8 -5.686 -3.075 -3.738 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.358 -4.436 -4.047 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.021 -2.323 -5.019 1.00 0.00 C ATOM 0 H THR A 8 -3.219 -3.778 -3.890 1.00 0.00 H new ATOM 0 HA THR A 8 -4.607 -1.328 -3.105 1.00 0.00 H new ATOM 0 HB THR A 8 -6.559 -3.050 -3.085 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.110 -4.856 -4.515 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.854 -2.814 -5.522 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.297 -1.297 -4.777 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.152 -2.319 -5.677 1.00 0.00 H new ATOM 103 N CYS A 9 -4.995 -1.823 -0.702 1.00 0.00 N ATOM 104 CA CYS A 9 -5.089 -2.030 0.732 1.00 0.00 C ATOM 105 C CYS A 9 -6.459 -2.606 1.084 1.00 0.00 C ATOM 106 O CYS A 9 -6.910 -2.537 2.221 1.00 0.00 O ATOM 107 CB CYS A 9 -4.845 -0.699 1.461 1.00 0.00 C ATOM 108 SG CYS A 9 -4.967 -0.773 3.279 1.00 0.00 S ATOM 0 H CYS A 9 -5.294 -0.899 -1.013 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.329 -2.743 1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.853 -0.334 1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.564 0.034 1.095 1.00 0.00 H new ATOM 113 N THR A 10 -7.118 -3.188 0.092 1.00 0.00 N ATOM 114 CA THR A 10 -8.431 -3.773 0.297 1.00 0.00 C ATOM 115 C THR A 10 -8.374 -4.927 1.298 1.00 0.00 C ATOM 116 O THR A 10 -9.338 -5.178 2.018 1.00 0.00 O ATOM 117 CB THR A 10 -9.061 -4.252 -1.032 1.00 0.00 C ATOM 118 OG1 THR A 10 -10.347 -4.834 -0.792 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.167 -5.260 -1.742 1.00 0.00 C ATOM 0 H THR A 10 -6.763 -3.267 -0.861 1.00 0.00 H new ATOM 0 HA THR A 10 -9.065 -2.987 0.707 1.00 0.00 H new ATOM 0 HB THR A 10 -9.172 -3.380 -1.676 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.735 -5.131 -1.641 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.641 -5.575 -2.672 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.204 -4.800 -1.963 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.016 -6.128 -1.100 1.00 0.00 H new ATOM 127 N LEU A 11 -7.241 -5.619 1.343 1.00 0.00 N ATOM 128 CA LEU A 11 -7.066 -6.736 2.263 1.00 0.00 C ATOM 129 C LEU A 11 -6.345 -6.285 3.529 1.00 0.00 C ATOM 130 O LEU A 11 -6.015 -7.101 4.386 1.00 0.00 O ATOM 131 CB LEU A 11 -6.284 -7.865 1.587 1.00 0.00 C ATOM 132 CG LEU A 11 -6.956 -8.477 0.354 1.00 0.00 C ATOM 133 CD1 LEU A 11 -6.067 -9.547 -0.258 1.00 0.00 C ATOM 134 CD2 LEU A 11 -8.316 -9.057 0.719 1.00 0.00 C ATOM 0 H LEU A 11 -6.431 -5.426 0.754 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.053 -7.107 2.540 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.305 -7.484 1.296 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.113 -8.655 2.318 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.106 -7.689 -0.384 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.559 -9.972 -1.133 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.117 -9.104 -0.555 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.887 -10.334 0.475 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.778 -9.487 -0.169 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.190 -9.833 1.474 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.955 -8.267 1.114 1.00 0.00 H new ATOM 146 N GLY A 12 -6.111 -4.979 3.637 1.00 0.00 N ATOM 147 CA GLY A 12 -5.436 -4.427 4.799 1.00 0.00 C ATOM 148 C GLY A 12 -4.029 -4.970 4.977 1.00 0.00 C ATOM 149 O GLY A 12 -3.583 -5.196 6.101 1.00 0.00 O ATOM 0 H GLY A 12 -6.379 -4.290 2.935 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.392 -3.342 4.706 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.021 -4.648 5.692 1.00 0.00 H new ATOM 153 N THR A 13 -3.326 -5.178 3.869 1.00 0.00 N ATOM 154 CA THR A 13 -1.965 -5.696 3.906 1.00 0.00 C ATOM 155 C THR A 13 -1.218 -5.351 2.618 1.00 0.00 C ATOM 156 O THR A 13 -1.712 -5.601 1.518 1.00 0.00 O ATOM 157 CB THR A 13 -1.948 -7.233 4.098 1.00 0.00 C ATOM 158 OG1 THR A 13 -2.616 -7.593 5.313 1.00 0.00 O ATOM 159 CG2 THR A 13 -0.523 -7.768 4.131 1.00 0.00 C ATOM 0 H THR A 13 -3.679 -4.994 2.930 1.00 0.00 H new ATOM 0 HA THR A 13 -1.469 -5.227 4.756 1.00 0.00 H new ATOM 0 HB THR A 13 -2.470 -7.676 3.250 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.599 -8.567 5.420 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.543 -8.849 4.267 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.023 -7.530 3.192 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.019 -7.309 4.958 1.00 0.00 H new ATOM 167 N CYS A 14 -0.023 -4.796 2.768 1.00 0.00 N ATOM 168 CA CYS A 14 0.813 -4.435 1.632 1.00 0.00 C ATOM 169 C CYS A 14 2.002 -5.377 1.564 1.00 0.00 C ATOM 170 O CYS A 14 2.584 -5.727 2.593 1.00 0.00 O ATOM 171 CB CYS A 14 1.297 -2.992 1.751 1.00 0.00 C ATOM 172 SG CYS A 14 -0.031 -1.784 2.080 1.00 0.00 S ATOM 0 H CYS A 14 0.392 -4.584 3.675 1.00 0.00 H new ATOM 0 HA CYS A 14 0.223 -4.521 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.034 -2.932 2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.806 -2.714 0.828 1.00 0.00 H new ATOM 177 N TYR A 15 2.356 -5.784 0.362 1.00 0.00 N ATOM 178 CA TYR A 15 3.473 -6.681 0.159 1.00 0.00 C ATOM 179 C TYR A 15 4.752 -5.880 -0.020 1.00 0.00 C ATOM 180 O TYR A 15 5.841 -6.333 0.338 1.00 0.00 O ATOM 181 CB TYR A 15 3.235 -7.580 -1.056 1.00 0.00 C ATOM 182 CG TYR A 15 2.101 -8.572 -0.888 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.802 -8.148 -0.622 1.00 0.00 C ATOM 184 CD2 TYR A 15 2.333 -9.938 -0.994 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.227 -9.056 -0.466 1.00 0.00 C ATOM 186 CE2 TYR A 15 1.308 -10.852 -0.841 1.00 0.00 C ATOM 187 CZ TYR A 15 0.030 -10.406 -0.577 1.00 0.00 C ATOM 188 OH TYR A 15 -0.994 -11.312 -0.421 1.00 0.00 O ATOM 0 H TYR A 15 1.881 -5.504 -0.496 1.00 0.00 H new ATOM 0 HA TYR A 15 3.571 -7.318 1.038 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.027 -6.952 -1.922 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.152 -8.128 -1.273 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.595 -7.091 -0.536 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.333 -10.292 -1.200 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.229 -8.710 -0.258 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.507 -11.910 -0.928 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.646 -12.221 -0.531 1.00 0.00 H new ATOM 198 N THR A 16 4.614 -4.685 -0.576 1.00 0.00 N ATOM 199 CA THR A 16 5.763 -3.828 -0.800 1.00 0.00 C ATOM 200 C THR A 16 6.184 -3.129 0.492 1.00 0.00 C ATOM 201 O THR A 16 5.501 -2.222 0.988 1.00 0.00 O ATOM 202 CB THR A 16 5.495 -2.782 -1.900 1.00 0.00 C ATOM 203 OG1 THR A 16 5.115 -3.434 -3.117 1.00 0.00 O ATOM 204 CG2 THR A 16 6.735 -1.938 -2.159 1.00 0.00 C ATOM 0 H THR A 16 3.723 -4.291 -0.878 1.00 0.00 H new ATOM 0 HA THR A 16 6.576 -4.470 -1.137 1.00 0.00 H new ATOM 0 HB THR A 16 4.687 -2.135 -1.558 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.601 -4.242 -2.909 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.521 -1.207 -2.939 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.020 -1.419 -1.244 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.553 -2.583 -2.480 1.00 0.00 H new ATOM 212 N ALA A 17 7.319 -3.562 1.029 1.00 0.00 N ATOM 213 CA ALA A 17 7.859 -3.001 2.257 1.00 0.00 C ATOM 214 C ALA A 17 8.027 -1.493 2.134 1.00 0.00 C ATOM 215 O ALA A 17 8.464 -0.985 1.098 1.00 0.00 O ATOM 216 CB ALA A 17 9.187 -3.658 2.599 1.00 0.00 C ATOM 0 H ALA A 17 7.886 -4.308 0.626 1.00 0.00 H new ATOM 0 HA ALA A 17 7.154 -3.200 3.064 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.579 -3.228 3.521 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.039 -4.730 2.733 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.896 -3.488 1.789 1.00 0.00 H new ATOM 222 N GLY A 18 7.665 -0.779 3.186 1.00 0.00 N ATOM 223 CA GLY A 18 7.774 0.660 3.171 1.00 0.00 C ATOM 224 C GLY A 18 6.488 1.334 2.740 1.00 0.00 C ATOM 225 O GLY A 18 6.301 2.527 2.974 1.00 0.00 O ATOM 0 H GLY A 18 7.297 -1.173 4.052 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.049 1.011 4.166 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.578 0.953 2.496 1.00 0.00 H new ATOM 229 N CYS A 19 5.595 0.582 2.107 1.00 0.00 N ATOM 230 CA CYS A 19 4.333 1.150 1.660 1.00 0.00 C ATOM 231 C CYS A 19 3.290 1.059 2.766 1.00 0.00 C ATOM 232 O CYS A 19 3.134 0.022 3.411 1.00 0.00 O ATOM 233 CB CYS A 19 3.837 0.447 0.394 1.00 0.00 C ATOM 234 SG CYS A 19 4.927 0.682 -1.051 1.00 0.00 S ATOM 0 H CYS A 19 5.720 -0.408 1.895 1.00 0.00 H new ATOM 0 HA CYS A 19 4.496 2.201 1.421 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.741 -0.620 0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.841 0.817 0.150 1.00 0.00 H new ATOM 239 N SER A 20 2.591 2.159 2.982 1.00 0.00 N ATOM 240 CA SER A 20 1.566 2.240 4.000 1.00 0.00 C ATOM 241 C SER A 20 0.231 1.787 3.427 1.00 0.00 C ATOM 242 O SER A 20 -0.034 1.963 2.238 1.00 0.00 O ATOM 243 CB SER A 20 1.470 3.676 4.513 1.00 0.00 C ATOM 244 OG SER A 20 2.755 4.173 4.848 1.00 0.00 O ATOM 0 H SER A 20 2.721 3.022 2.454 1.00 0.00 H new ATOM 0 HA SER A 20 1.825 1.585 4.832 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.016 4.310 3.752 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.820 3.713 5.388 1.00 0.00 H new ATOM 0 HG SER A 20 2.675 5.094 5.173 1.00 0.00 H new ATOM 250 N CYS A 21 -0.593 1.188 4.265 1.00 0.00 N ATOM 251 CA CYS A 21 -1.885 0.688 3.831 1.00 0.00 C ATOM 252 C CYS A 21 -2.934 1.794 3.931 1.00 0.00 C ATOM 253 O CYS A 21 -3.685 1.874 4.903 1.00 0.00 O ATOM 254 CB CYS A 21 -2.281 -0.517 4.692 1.00 0.00 C ATOM 255 SG CYS A 21 -3.297 -1.769 3.841 1.00 0.00 S ATOM 0 H CYS A 21 -0.391 1.035 5.253 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.823 0.371 2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.374 -0.996 5.060 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.828 -0.158 5.564 1.00 0.00 H new ATOM 260 N SER A 22 -2.978 2.648 2.916 1.00 0.00 N ATOM 261 CA SER A 22 -3.927 3.745 2.873 1.00 0.00 C ATOM 262 C SER A 22 -5.186 3.282 2.157 1.00 0.00 C ATOM 263 O SER A 22 -5.401 3.629 0.996 1.00 0.00 O ATOM 264 CB SER A 22 -3.307 4.941 2.147 1.00 0.00 C ATOM 265 OG SER A 22 -1.998 5.206 2.630 1.00 0.00 O ATOM 0 H SER A 22 -2.360 2.598 2.106 1.00 0.00 H new ATOM 0 HA SER A 22 -4.183 4.054 3.887 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.270 4.742 1.076 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.935 5.821 2.286 1.00 0.00 H new ATOM 0 HG SER A 22 -1.397 5.367 1.873 1.00 0.00 H new ATOM 271 N TRP A 23 -5.977 2.458 2.848 1.00 0.00 N ATOM 272 CA TRP A 23 -7.204 1.876 2.300 1.00 0.00 C ATOM 273 C TRP A 23 -7.925 2.826 1.344 1.00 0.00 C ATOM 274 O TRP A 23 -8.190 3.979 1.679 1.00 0.00 O ATOM 275 CB TRP A 23 -8.162 1.483 3.424 1.00 0.00 C ATOM 276 CG TRP A 23 -9.303 0.636 2.944 1.00 0.00 C ATOM 277 CD1 TRP A 23 -9.254 -0.689 2.627 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.649 1.060 2.695 1.00 0.00 C ATOM 279 NE1 TRP A 23 -10.489 -1.123 2.215 1.00 0.00 N ATOM 280 CE2 TRP A 23 -11.363 -0.068 2.248 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.321 2.279 2.814 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.716 -0.011 1.920 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.663 2.335 2.488 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.349 1.196 2.047 1.00 0.00 C ATOM 0 H TRP A 23 -5.783 2.174 3.808 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.902 0.992 1.738 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.611 0.941 4.192 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.556 2.385 3.891 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.371 -1.308 2.691 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.719 -2.075 1.931 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.801 3.162 3.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.246 -0.888 1.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.192 3.273 2.575 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.398 1.272 1.802 1.00 0.00 H new ATOM 295 N PRO A 24 -8.239 2.349 0.129 1.00 0.00 N ATOM 296 CA PRO A 24 -7.948 0.991 -0.316 1.00 0.00 C ATOM 297 C PRO A 24 -6.681 0.866 -1.180 1.00 0.00 C ATOM 298 O PRO A 24 -6.633 0.031 -2.082 1.00 0.00 O ATOM 299 CB PRO A 24 -9.185 0.691 -1.159 1.00 0.00 C ATOM 300 CG PRO A 24 -9.576 2.011 -1.759 1.00 0.00 C ATOM 301 CD PRO A 24 -8.936 3.097 -0.920 1.00 0.00 C ATOM 0 HA PRO A 24 -7.756 0.317 0.518 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.966 -0.045 -1.933 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.989 0.282 -0.548 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.240 2.077 -2.794 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.660 2.122 -1.769 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.246 3.704 -1.507 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.681 3.774 -0.503 1.00 0.00 H new ATOM 309 N VAL A 25 -5.659 1.684 -0.921 1.00 0.00 N ATOM 310 CA VAL A 25 -4.427 1.632 -1.716 1.00 0.00 C ATOM 311 C VAL A 25 -3.160 1.734 -0.849 1.00 0.00 C ATOM 312 O VAL A 25 -3.103 2.495 0.114 1.00 0.00 O ATOM 313 CB VAL A 25 -4.392 2.771 -2.771 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.153 2.671 -3.650 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.648 2.765 -3.631 1.00 0.00 C ATOM 0 H VAL A 25 -5.657 2.382 -0.177 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.434 0.661 -2.211 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.352 3.715 -2.227 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.157 3.482 -4.378 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.260 2.745 -3.030 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.154 1.714 -4.172 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.594 3.574 -4.360 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.727 1.811 -4.153 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.524 2.906 -2.997 1.00 0.00 H new ATOM 325 N CYS A 26 -2.132 0.984 -1.217 1.00 0.00 N ATOM 326 CA CYS A 26 -0.870 1.025 -0.505 1.00 0.00 C ATOM 327 C CYS A 26 0.003 2.115 -1.118 1.00 0.00 C ATOM 328 O CYS A 26 0.240 2.120 -2.329 1.00 0.00 O ATOM 329 CB CYS A 26 -0.174 -0.332 -0.578 1.00 0.00 C ATOM 330 SG CYS A 26 -1.040 -1.659 0.321 1.00 0.00 S ATOM 0 H CYS A 26 -2.150 0.339 -2.007 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.046 1.251 0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.074 -0.621 -1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.835 -0.234 -0.176 1.00 0.00 H new ATOM 335 N THR A 27 0.447 3.055 -0.298 1.00 0.00 N ATOM 336 CA THR A 27 1.254 4.163 -0.784 1.00 0.00 C ATOM 337 C THR A 27 2.597 4.252 -0.069 1.00 0.00 C ATOM 338 O THR A 27 2.681 4.098 1.146 1.00 0.00 O ATOM 339 CB THR A 27 0.508 5.504 -0.605 1.00 0.00 C ATOM 340 OG1 THR A 27 0.209 5.721 0.782 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.781 5.528 -1.413 1.00 0.00 C ATOM 0 H THR A 27 0.263 3.073 0.705 1.00 0.00 H new ATOM 0 HA THR A 27 1.434 3.974 -1.842 1.00 0.00 H new ATOM 0 HB THR A 27 1.158 6.300 -0.968 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.913 5.322 1.335 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.284 6.484 -1.267 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.550 5.397 -2.470 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.433 4.720 -1.081 1.00 0.00 H new ATOM 349 N ARG A 28 3.642 4.539 -0.823 1.00 0.00 N ATOM 350 CA ARG A 28 4.968 4.691 -0.260 1.00 0.00 C ATOM 351 C ARG A 28 5.147 6.139 0.164 1.00 0.00 C ATOM 352 O ARG A 28 5.416 7.010 -0.668 1.00 0.00 O ATOM 353 CB ARG A 28 6.039 4.296 -1.283 1.00 0.00 C ATOM 354 CG ARG A 28 7.467 4.559 -0.824 1.00 0.00 C ATOM 355 CD ARG A 28 7.882 3.629 0.307 1.00 0.00 C ATOM 356 NE ARG A 28 8.016 2.237 -0.133 1.00 0.00 N ATOM 357 CZ ARG A 28 8.972 1.793 -0.957 1.00 0.00 C ATOM 358 NH1 ARG A 28 9.896 2.626 -1.429 1.00 0.00 N ATOM 359 NH2 ARG A 28 9.010 0.509 -1.293 1.00 0.00 N ATOM 0 H ARG A 28 3.596 4.672 -1.833 1.00 0.00 H new ATOM 0 HA ARG A 28 5.078 4.035 0.603 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.933 3.236 -1.513 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.860 4.843 -2.209 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.148 4.432 -1.666 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.557 5.594 -0.494 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.831 3.968 0.723 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.145 3.684 1.108 1.00 0.00 H new ATOM 0 HE ARG A 28 7.334 1.561 0.212 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.879 3.611 -1.163 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.622 2.280 -2.057 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.312 -0.136 -0.923 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.738 0.167 -1.921 1.00 0.00 H new ATOM 373 N ASN A 29 4.961 6.388 1.457 1.00 0.00 N ATOM 374 CA ASN A 29 5.072 7.734 2.017 1.00 0.00 C ATOM 375 C ASN A 29 4.143 8.695 1.282 1.00 0.00 C ATOM 376 O ASN A 29 4.497 9.842 1.018 1.00 0.00 O ATOM 377 CB ASN A 29 6.522 8.234 1.948 1.00 0.00 C ATOM 378 CG ASN A 29 7.453 7.507 2.907 1.00 0.00 C ATOM 379 OD1 ASN A 29 6.890 6.755 3.845 1.00 0.00 O flip ATOM 380 ND2 ASN A 29 8.671 7.631 2.816 1.00 0.00 N flip ATOM 0 H ASN A 29 4.731 5.669 2.143 1.00 0.00 H new ATOM 0 HA ASN A 29 4.773 7.694 3.064 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.893 8.113 0.930 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.543 9.301 2.171 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.071 8.217 2.083 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.283 7.148 3.473 1.00 0.00 H new TER 387 ASN A 29