USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 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 22 SER OG : rot 40:sc= 2.24 USER MOD Set 1.2: A 27 THR OG1 : rot -95:sc= 1.23 USER MOD Set 2.1: A 8 THR OG1 : rot 36:sc= 0.0503 USER MOD Set 2.2: A 10 THR OG1 : rot 180:sc= 0.0397 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.109 (180deg=-0.109) USER MOD Single : A 13 THR OG1 : rot -17:sc= 0.724 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 100:sc= 1.15 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.317 X(o=-0.32,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.480 8.767 0.371 1.00 0.00 N ATOM 2 CA GLY A 1 2.389 9.561 -0.153 1.00 0.00 C ATOM 3 C GLY A 1 1.994 9.156 -1.565 1.00 0.00 C ATOM 4 O GLY A 1 0.820 9.218 -1.924 1.00 0.00 O ATOM 0 H2 GLY A 1 3.709 9.084 1.335 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.525 9.462 0.504 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.675 10.613 -0.148 1.00 0.00 H new ATOM 8 N VAL A 2 2.968 8.740 -2.369 1.00 0.00 N ATOM 9 CA VAL A 2 2.695 8.333 -3.743 1.00 0.00 C ATOM 10 C VAL A 2 2.386 6.838 -3.814 1.00 0.00 C ATOM 11 O VAL A 2 3.223 6.009 -3.473 1.00 0.00 O ATOM 12 CB VAL A 2 3.882 8.653 -4.671 1.00 0.00 C ATOM 13 CG1 VAL A 2 3.501 8.445 -6.129 1.00 0.00 C ATOM 14 CG2 VAL A 2 4.381 10.073 -4.441 1.00 0.00 C ATOM 0 H VAL A 2 3.948 8.676 -2.095 1.00 0.00 H new ATOM 0 HA VAL A 2 1.826 8.898 -4.080 1.00 0.00 H new ATOM 0 HB VAL A 2 4.693 7.965 -4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.355 8.677 -6.765 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.205 7.407 -6.283 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.669 9.101 -6.385 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.219 10.276 -5.107 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.576 10.779 -4.645 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.705 10.181 -3.406 1.00 0.00 H new ATOM 24 N PRO A 3 1.173 6.469 -4.251 1.00 0.00 N ATOM 25 CA PRO A 3 0.754 5.065 -4.347 1.00 0.00 C ATOM 26 C PRO A 3 1.377 4.319 -5.526 1.00 0.00 C ATOM 27 O PRO A 3 0.679 3.672 -6.305 1.00 0.00 O ATOM 28 CB PRO A 3 -0.761 5.164 -4.512 1.00 0.00 C ATOM 29 CG PRO A 3 -0.983 6.479 -5.175 1.00 0.00 C ATOM 30 CD PRO A 3 0.102 7.394 -4.671 1.00 0.00 C ATOM 0 HA PRO A 3 1.074 4.495 -3.475 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.148 4.345 -5.118 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.268 5.115 -3.549 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.936 6.381 -6.260 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.969 6.875 -4.933 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.444 8.076 -5.449 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -0.246 8.008 -3.840 1.00 0.00 H new ATOM 38 N ILE A 4 2.690 4.394 -5.638 1.00 0.00 N ATOM 39 CA ILE A 4 3.404 3.711 -6.712 1.00 0.00 C ATOM 40 C ILE A 4 3.854 2.315 -6.289 1.00 0.00 C ATOM 41 O ILE A 4 4.824 1.777 -6.814 1.00 0.00 O ATOM 42 CB ILE A 4 4.620 4.528 -7.226 1.00 0.00 C ATOM 43 CG1 ILE A 4 5.366 5.234 -6.082 1.00 0.00 C ATOM 44 CG2 ILE A 4 4.168 5.542 -8.265 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.130 4.304 -5.164 1.00 0.00 C ATOM 0 H ILE A 4 3.288 4.920 -5.001 1.00 0.00 H new ATOM 0 HA ILE A 4 2.694 3.615 -7.534 1.00 0.00 H new ATOM 0 HB ILE A 4 5.317 3.826 -7.685 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.062 5.955 -6.510 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.646 5.799 -5.489 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.029 6.109 -8.618 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.707 5.022 -9.104 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.444 6.223 -7.818 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.625 4.886 -4.387 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.439 3.598 -4.704 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.877 3.757 -5.740 1.00 0.00 H new ATOM 57 N CYS A 5 3.130 1.728 -5.344 1.00 0.00 N ATOM 58 CA CYS A 5 3.445 0.393 -4.860 1.00 0.00 C ATOM 59 C CYS A 5 2.724 -0.646 -5.708 1.00 0.00 C ATOM 60 O CYS A 5 3.167 -1.784 -5.828 1.00 0.00 O ATOM 61 CB CYS A 5 3.040 0.247 -3.390 1.00 0.00 C ATOM 62 SG CYS A 5 3.608 1.614 -2.325 1.00 0.00 S ATOM 0 H CYS A 5 2.320 2.158 -4.898 1.00 0.00 H new ATOM 0 HA CYS A 5 4.521 0.235 -4.939 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.954 0.179 -3.328 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.441 -0.691 -3.005 1.00 0.00 H new ATOM 67 N GLY A 6 1.605 -0.232 -6.297 1.00 0.00 N ATOM 68 CA GLY A 6 0.824 -1.124 -7.132 1.00 0.00 C ATOM 69 C GLY A 6 0.124 -2.198 -6.326 1.00 0.00 C ATOM 70 O GLY A 6 -0.053 -3.320 -6.795 1.00 0.00 O ATOM 0 H GLY A 6 1.225 0.711 -6.209 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.083 -0.546 -7.684 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.476 -1.593 -7.869 1.00 0.00 H new ATOM 74 N GLU A 7 -0.284 -1.846 -5.114 1.00 0.00 N ATOM 75 CA GLU A 7 -0.971 -2.776 -4.242 1.00 0.00 C ATOM 76 C GLU A 7 -2.229 -2.154 -3.669 1.00 0.00 C ATOM 77 O GLU A 7 -2.258 -0.966 -3.332 1.00 0.00 O ATOM 78 CB GLU A 7 -0.076 -3.221 -3.089 1.00 0.00 C ATOM 79 CG GLU A 7 1.054 -4.145 -3.492 1.00 0.00 C ATOM 80 CD GLU A 7 1.826 -4.643 -2.293 1.00 0.00 C ATOM 81 OE1 GLU A 7 2.494 -3.824 -1.624 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.752 -5.848 -1.995 1.00 0.00 O ATOM 0 H GLU A 7 -0.148 -0.917 -4.715 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.234 -3.643 -4.848 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.347 -2.337 -2.612 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.690 -3.723 -2.342 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.650 -4.995 -4.043 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.730 -3.620 -4.167 1.00 0.00 H new ATOM 89 N THR A 8 -3.259 -2.968 -3.546 1.00 0.00 N ATOM 90 CA THR A 8 -4.517 -2.528 -2.996 1.00 0.00 C ATOM 91 C THR A 8 -4.572 -2.835 -1.506 1.00 0.00 C ATOM 92 O THR A 8 -4.270 -3.950 -1.084 1.00 0.00 O ATOM 93 CB THR A 8 -5.690 -3.219 -3.705 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.422 -4.621 -3.833 1.00 0.00 O ATOM 95 CG2 THR A 8 -5.931 -2.611 -5.079 1.00 0.00 C ATOM 0 H THR A 8 -3.243 -3.949 -3.825 1.00 0.00 H new ATOM 0 HA THR A 8 -4.598 -1.452 -3.148 1.00 0.00 H new ATOM 0 HB THR A 8 -6.588 -3.073 -3.104 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.934 -4.934 -3.043 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.767 -3.119 -5.560 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.163 -1.551 -4.972 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.036 -2.727 -5.690 1.00 0.00 H new ATOM 103 N CYS A 9 -4.978 -1.857 -0.716 1.00 0.00 N ATOM 104 CA CYS A 9 -5.085 -2.033 0.721 1.00 0.00 C ATOM 105 C CYS A 9 -6.476 -2.555 1.066 1.00 0.00 C ATOM 106 O CYS A 9 -6.946 -2.433 2.190 1.00 0.00 O ATOM 107 CB CYS A 9 -4.801 -0.703 1.437 1.00 0.00 C ATOM 108 SG CYS A 9 -4.863 -0.783 3.258 1.00 0.00 S ATOM 0 H CYS A 9 -5.240 -0.929 -1.048 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.347 -2.761 1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.815 -0.349 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.524 0.038 1.096 1.00 0.00 H new ATOM 113 N THR A 10 -7.123 -3.158 0.079 1.00 0.00 N ATOM 114 CA THR A 10 -8.451 -3.715 0.256 1.00 0.00 C ATOM 115 C THR A 10 -8.452 -4.800 1.327 1.00 0.00 C ATOM 116 O THR A 10 -9.384 -4.902 2.121 1.00 0.00 O ATOM 117 CB THR A 10 -8.971 -4.290 -1.070 1.00 0.00 C ATOM 118 OG1 THR A 10 -7.891 -4.922 -1.773 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.578 -3.196 -1.935 1.00 0.00 C ATOM 0 H THR A 10 -6.743 -3.273 -0.860 1.00 0.00 H new ATOM 0 HA THR A 10 -9.111 -2.910 0.580 1.00 0.00 H new ATOM 0 HB THR A 10 -9.747 -5.023 -0.851 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.222 -5.291 -2.618 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.939 -3.628 -2.868 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.410 -2.732 -1.405 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.821 -2.443 -2.153 1.00 0.00 H new ATOM 127 N LEU A 11 -7.390 -5.597 1.342 1.00 0.00 N ATOM 128 CA LEU A 11 -7.248 -6.671 2.316 1.00 0.00 C ATOM 129 C LEU A 11 -6.483 -6.187 3.544 1.00 0.00 C ATOM 130 O LEU A 11 -6.178 -6.971 4.442 1.00 0.00 O ATOM 131 CB LEU A 11 -6.522 -7.863 1.685 1.00 0.00 C ATOM 132 CG LEU A 11 -7.214 -8.478 0.465 1.00 0.00 C ATOM 133 CD1 LEU A 11 -6.365 -9.596 -0.119 1.00 0.00 C ATOM 134 CD2 LEU A 11 -8.595 -8.996 0.839 1.00 0.00 C ATOM 0 H LEU A 11 -6.612 -5.518 0.687 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.244 -6.984 2.629 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.521 -7.545 1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.402 -8.637 2.443 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.332 -7.703 -0.292 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.871 -10.023 -0.985 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.398 -9.197 -0.424 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.217 -10.371 0.633 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.071 -9.429 -0.040 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.501 -9.758 1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.204 -8.173 1.213 1.00 0.00 H new ATOM 146 N GLY A 12 -6.180 -4.891 3.576 1.00 0.00 N ATOM 147 CA GLY A 12 -5.455 -4.314 4.694 1.00 0.00 C ATOM 148 C GLY A 12 -4.067 -4.903 4.864 1.00 0.00 C ATOM 149 O GLY A 12 -3.629 -5.161 5.984 1.00 0.00 O ATOM 0 H GLY A 12 -6.426 -4.227 2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.372 -3.237 4.550 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.025 -4.470 5.610 1.00 0.00 H new ATOM 153 N THR A 13 -3.369 -5.118 3.753 1.00 0.00 N ATOM 154 CA THR A 13 -2.026 -5.681 3.786 1.00 0.00 C ATOM 155 C THR A 13 -1.260 -5.340 2.508 1.00 0.00 C ATOM 156 O THR A 13 -1.782 -5.487 1.404 1.00 0.00 O ATOM 157 CB THR A 13 -2.063 -7.222 3.953 1.00 0.00 C ATOM 158 OG1 THR A 13 -2.772 -7.579 5.145 1.00 0.00 O ATOM 159 CG2 THR A 13 -0.657 -7.806 4.013 1.00 0.00 C ATOM 0 H THR A 13 -3.714 -4.909 2.816 1.00 0.00 H new ATOM 0 HA THR A 13 -1.518 -5.242 4.644 1.00 0.00 H new ATOM 0 HB THR A 13 -2.577 -7.633 3.084 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.836 -6.798 5.734 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.717 -8.888 4.130 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.125 -7.570 3.091 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.121 -7.378 4.860 1.00 0.00 H new ATOM 167 N CYS A 14 -0.015 -4.907 2.672 1.00 0.00 N ATOM 168 CA CYS A 14 0.847 -4.569 1.547 1.00 0.00 C ATOM 169 C CYS A 14 2.135 -5.371 1.661 1.00 0.00 C ATOM 170 O CYS A 14 2.695 -5.497 2.753 1.00 0.00 O ATOM 171 CB CYS A 14 1.174 -3.072 1.533 1.00 0.00 C ATOM 172 SG CYS A 14 -0.265 -1.975 1.783 1.00 0.00 S ATOM 0 H CYS A 14 0.423 -4.781 3.584 1.00 0.00 H new ATOM 0 HA CYS A 14 0.328 -4.810 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.909 -2.867 2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.641 -2.825 0.580 1.00 0.00 H new ATOM 177 N TYR A 15 2.597 -5.920 0.551 1.00 0.00 N ATOM 178 CA TYR A 15 3.809 -6.711 0.542 1.00 0.00 C ATOM 179 C TYR A 15 5.018 -5.819 0.317 1.00 0.00 C ATOM 180 O TYR A 15 6.133 -6.152 0.724 1.00 0.00 O ATOM 181 CB TYR A 15 3.746 -7.796 -0.533 1.00 0.00 C ATOM 182 CG TYR A 15 2.731 -8.890 -0.259 1.00 0.00 C ATOM 183 CD1 TYR A 15 1.382 -8.598 -0.092 1.00 0.00 C ATOM 184 CD2 TYR A 15 3.129 -10.217 -0.165 1.00 0.00 C ATOM 185 CE1 TYR A 15 0.461 -9.595 0.161 1.00 0.00 C ATOM 186 CE2 TYR A 15 2.213 -11.220 0.087 1.00 0.00 C ATOM 187 CZ TYR A 15 0.881 -10.905 0.250 1.00 0.00 C ATOM 188 OH TYR A 15 -0.034 -11.901 0.502 1.00 0.00 O ATOM 0 H TYR A 15 2.146 -5.830 -0.359 1.00 0.00 H new ATOM 0 HA TYR A 15 3.904 -7.198 1.513 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.510 -7.330 -1.490 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.732 -8.249 -0.633 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.049 -7.573 -0.161 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.172 -10.469 -0.291 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.583 -9.350 0.289 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.539 -12.247 0.156 1.00 0.00 H new ATOM 0 HH TYR A 15 0.425 -12.767 0.533 1.00 0.00 H new ATOM 198 N THR A 16 4.796 -4.682 -0.329 1.00 0.00 N ATOM 199 CA THR A 16 5.878 -3.748 -0.595 1.00 0.00 C ATOM 200 C THR A 16 6.317 -3.062 0.696 1.00 0.00 C ATOM 201 O THR A 16 5.657 -2.137 1.184 1.00 0.00 O ATOM 202 CB THR A 16 5.469 -2.682 -1.629 1.00 0.00 C ATOM 203 OG1 THR A 16 4.811 -3.304 -2.737 1.00 0.00 O ATOM 204 CG2 THR A 16 6.690 -1.924 -2.131 1.00 0.00 C ATOM 0 H THR A 16 3.883 -4.387 -0.676 1.00 0.00 H new ATOM 0 HA THR A 16 6.708 -4.322 -1.006 1.00 0.00 H new ATOM 0 HB THR A 16 4.790 -1.980 -1.145 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.841 -3.208 -2.637 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.379 -1.176 -2.860 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.182 -1.431 -1.293 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.384 -2.622 -2.600 1.00 0.00 H new ATOM 212 N ALA A 17 7.432 -3.530 1.250 1.00 0.00 N ATOM 213 CA ALA A 17 7.967 -2.982 2.485 1.00 0.00 C ATOM 214 C ALA A 17 8.203 -1.483 2.357 1.00 0.00 C ATOM 215 O ALA A 17 8.877 -1.023 1.431 1.00 0.00 O ATOM 216 CB ALA A 17 9.258 -3.692 2.863 1.00 0.00 C ATOM 0 H ALA A 17 7.983 -4.293 0.857 1.00 0.00 H new ATOM 0 HA ALA A 17 7.234 -3.144 3.275 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.647 -3.271 3.790 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.061 -4.755 3.002 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.992 -3.560 2.068 1.00 0.00 H new ATOM 222 N GLY A 18 7.633 -0.726 3.283 1.00 0.00 N ATOM 223 CA GLY A 18 7.780 0.709 3.255 1.00 0.00 C ATOM 224 C GLY A 18 6.511 1.408 2.812 1.00 0.00 C ATOM 225 O GLY A 18 6.357 2.610 3.016 1.00 0.00 O ATOM 0 H GLY A 18 7.070 -1.084 4.054 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.060 1.063 4.247 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.594 0.976 2.580 1.00 0.00 H new ATOM 229 N CYS A 19 5.600 0.662 2.202 1.00 0.00 N ATOM 230 CA CYS A 19 4.347 1.238 1.736 1.00 0.00 C ATOM 231 C CYS A 19 3.295 1.210 2.837 1.00 0.00 C ATOM 232 O CYS A 19 3.143 0.216 3.547 1.00 0.00 O ATOM 233 CB CYS A 19 3.834 0.497 0.496 1.00 0.00 C ATOM 234 SG CYS A 19 4.865 0.735 -0.990 1.00 0.00 S ATOM 0 H CYS A 19 5.704 -0.336 2.019 1.00 0.00 H new ATOM 0 HA CYS A 19 4.537 2.276 1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.777 -0.568 0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.820 0.832 0.279 1.00 0.00 H new ATOM 239 N SER A 20 2.577 2.312 2.970 1.00 0.00 N ATOM 240 CA SER A 20 1.537 2.444 3.969 1.00 0.00 C ATOM 241 C SER A 20 0.213 1.939 3.411 1.00 0.00 C ATOM 242 O SER A 20 -0.093 2.136 2.235 1.00 0.00 O ATOM 243 CB SER A 20 1.414 3.906 4.393 1.00 0.00 C ATOM 244 OG SER A 20 2.684 4.434 4.743 1.00 0.00 O ATOM 0 H SER A 20 2.701 3.140 2.387 1.00 0.00 H new ATOM 0 HA SER A 20 1.797 1.845 4.842 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.983 4.491 3.580 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.734 3.988 5.241 1.00 0.00 H new ATOM 0 HG SER A 20 2.586 5.372 5.010 1.00 0.00 H new ATOM 250 N CYS A 21 -0.562 1.277 4.249 1.00 0.00 N ATOM 251 CA CYS A 21 -1.839 0.733 3.827 1.00 0.00 C ATOM 252 C CYS A 21 -2.939 1.776 4.001 1.00 0.00 C ATOM 253 O CYS A 21 -3.610 1.824 5.032 1.00 0.00 O ATOM 254 CB CYS A 21 -2.158 -0.526 4.639 1.00 0.00 C ATOM 255 SG CYS A 21 -3.165 -1.767 3.762 1.00 0.00 S ATOM 0 H CYS A 21 -0.329 1.103 5.227 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.784 0.466 2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.221 -0.990 4.946 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.681 -0.232 5.549 1.00 0.00 H new ATOM 260 N SER A 22 -3.127 2.606 2.985 1.00 0.00 N ATOM 261 CA SER A 22 -4.150 3.632 3.022 1.00 0.00 C ATOM 262 C SER A 22 -5.356 3.156 2.229 1.00 0.00 C ATOM 263 O SER A 22 -5.466 3.433 1.035 1.00 0.00 O ATOM 264 CB SER A 22 -3.598 4.948 2.468 1.00 0.00 C ATOM 265 OG SER A 22 -2.777 4.717 1.334 1.00 0.00 O ATOM 0 H SER A 22 -2.581 2.586 2.124 1.00 0.00 H new ATOM 0 HA SER A 22 -4.459 3.815 4.051 1.00 0.00 H new ATOM 0 HB2 SER A 22 -4.423 5.607 2.196 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.023 5.459 3.240 1.00 0.00 H new ATOM 0 HG SER A 22 -3.174 4.013 0.780 1.00 0.00 H new ATOM 271 N TRP A 23 -6.222 2.398 2.901 1.00 0.00 N ATOM 272 CA TRP A 23 -7.416 1.814 2.292 1.00 0.00 C ATOM 273 C TRP A 23 -8.062 2.750 1.271 1.00 0.00 C ATOM 274 O TRP A 23 -8.329 3.915 1.567 1.00 0.00 O ATOM 275 CB TRP A 23 -8.442 1.468 3.372 1.00 0.00 C ATOM 276 CG TRP A 23 -9.518 0.545 2.888 1.00 0.00 C ATOM 277 CD1 TRP A 23 -9.406 -0.797 2.685 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.857 0.896 2.521 1.00 0.00 C ATOM 279 NE1 TRP A 23 -10.596 -1.311 2.235 1.00 0.00 N ATOM 280 CE2 TRP A 23 -11.504 -0.291 2.125 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.576 2.095 2.497 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.833 -0.311 1.708 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.894 2.074 2.082 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.511 0.878 1.694 1.00 0.00 C ATOM 0 H TRP A 23 -6.114 2.171 3.889 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.098 0.912 1.770 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.930 1.007 4.217 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.898 2.387 3.739 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.509 -1.374 2.854 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.775 -2.291 2.018 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.109 3.021 2.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.311 -1.231 1.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.458 2.995 2.056 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.543 0.894 1.377 1.00 0.00 H new ATOM 295 N PRO A 24 -8.307 2.256 0.046 1.00 0.00 N ATOM 296 CA PRO A 24 -8.014 0.890 -0.363 1.00 0.00 C ATOM 297 C PRO A 24 -6.743 0.748 -1.219 1.00 0.00 C ATOM 298 O PRO A 24 -6.694 -0.101 -2.110 1.00 0.00 O ATOM 299 CB PRO A 24 -9.245 0.585 -1.212 1.00 0.00 C ATOM 300 CG PRO A 24 -9.606 1.896 -1.855 1.00 0.00 C ATOM 301 CD PRO A 24 -8.927 2.992 -1.056 1.00 0.00 C ATOM 0 HA PRO A 24 -7.828 0.231 0.485 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.029 -0.176 -1.961 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.063 0.207 -0.600 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.277 1.918 -2.894 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.687 2.037 -1.860 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.187 3.527 -1.651 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.642 3.732 -0.696 1.00 0.00 H new ATOM 309 N VAL A 25 -5.719 1.567 -0.972 1.00 0.00 N ATOM 310 CA VAL A 25 -4.482 1.501 -1.765 1.00 0.00 C ATOM 311 C VAL A 25 -3.224 1.664 -0.895 1.00 0.00 C ATOM 312 O VAL A 25 -3.225 2.387 0.100 1.00 0.00 O ATOM 313 CB VAL A 25 -4.463 2.598 -2.867 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.256 2.439 -3.781 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.746 2.583 -3.688 1.00 0.00 C ATOM 0 H VAL A 25 -5.717 2.277 -0.239 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.469 0.512 -2.223 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.391 3.561 -2.361 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.270 3.220 -4.541 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.341 2.521 -3.194 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.291 1.462 -4.264 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.700 3.362 -4.449 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.859 1.611 -4.169 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.599 2.765 -3.034 1.00 0.00 H new ATOM 325 N CYS A 26 -2.141 1.002 -1.286 1.00 0.00 N ATOM 326 CA CYS A 26 -0.888 1.107 -0.562 1.00 0.00 C ATOM 327 C CYS A 26 -0.084 2.280 -1.126 1.00 0.00 C ATOM 328 O CYS A 26 0.221 2.317 -2.321 1.00 0.00 O ATOM 329 CB CYS A 26 -0.101 -0.197 -0.684 1.00 0.00 C ATOM 330 SG CYS A 26 -1.002 -1.666 -0.085 1.00 0.00 S ATOM 0 H CYS A 26 -2.109 0.388 -2.100 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.086 1.284 0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.169 -0.350 -1.729 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.830 -0.101 -0.125 1.00 0.00 H new ATOM 335 N THR A 27 0.224 3.249 -0.277 1.00 0.00 N ATOM 336 CA THR A 27 0.956 4.436 -0.695 1.00 0.00 C ATOM 337 C THR A 27 2.398 4.436 -0.194 1.00 0.00 C ATOM 338 O THR A 27 2.673 4.084 0.949 1.00 0.00 O ATOM 339 CB THR A 27 0.248 5.711 -0.195 1.00 0.00 C ATOM 340 OG1 THR A 27 -0.160 5.537 1.168 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.962 6.038 -1.056 1.00 0.00 C ATOM 0 H THR A 27 -0.024 3.236 0.712 1.00 0.00 H new ATOM 0 HA THR A 27 0.976 4.422 -1.785 1.00 0.00 H new ATOM 0 HB THR A 27 0.951 6.541 -0.263 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.091 5.231 1.194 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.442 6.942 -0.681 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.643 6.198 -2.086 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.669 5.209 -1.019 1.00 0.00 H new ATOM 349 N ARG A 28 3.315 4.854 -1.050 1.00 0.00 N ATOM 350 CA ARG A 28 4.719 4.930 -0.691 1.00 0.00 C ATOM 351 C ARG A 28 5.134 6.389 -0.615 1.00 0.00 C ATOM 352 O ARG A 28 5.184 7.083 -1.634 1.00 0.00 O ATOM 353 CB ARG A 28 5.577 4.183 -1.714 1.00 0.00 C ATOM 354 CG ARG A 28 7.037 4.038 -1.314 1.00 0.00 C ATOM 355 CD ARG A 28 7.170 3.440 0.077 1.00 0.00 C ATOM 356 NE ARG A 28 8.532 2.989 0.365 1.00 0.00 N ATOM 357 CZ ARG A 28 9.065 1.862 -0.115 1.00 0.00 C ATOM 358 NH1 ARG A 28 8.336 1.046 -0.873 1.00 0.00 N ATOM 359 NH2 ARG A 28 10.320 1.539 0.182 1.00 0.00 N ATOM 0 H ARG A 28 3.109 5.148 -2.005 1.00 0.00 H new ATOM 0 HA ARG A 28 4.869 4.459 0.280 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.154 3.191 -1.871 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.523 4.707 -2.668 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.553 3.405 -2.036 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.523 5.013 -1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.872 4.182 0.818 1.00 0.00 H new ATOM 0 HD3 ARG A 28 6.484 2.599 0.174 1.00 0.00 H new ATOM 0 HE ARG A 28 9.111 3.572 0.970 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.367 1.280 -1.089 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.746 0.186 -1.238 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.877 2.152 0.777 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.726 0.678 -0.185 1.00 0.00 H new ATOM 373 N ASN A 29 5.405 6.854 0.601 1.00 0.00 N ATOM 374 CA ASN A 29 5.796 8.244 0.834 1.00 0.00 C ATOM 375 C ASN A 29 4.737 9.179 0.260 1.00 0.00 C ATOM 376 O ASN A 29 5.050 10.235 -0.286 1.00 0.00 O ATOM 377 CB ASN A 29 7.161 8.558 0.202 1.00 0.00 C ATOM 378 CG ASN A 29 8.225 7.530 0.536 1.00 0.00 C ATOM 379 OD1 ASN A 29 8.473 7.223 1.699 1.00 0.00 O ATOM 380 ND2 ASN A 29 8.865 6.992 -0.492 1.00 0.00 N ATOM 0 H ASN A 29 5.361 6.285 1.447 1.00 0.00 H new ATOM 0 HA ASN A 29 5.880 8.395 1.910 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.048 8.616 -0.881 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.494 9.539 0.541 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.593 6.296 -0.332 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.629 7.274 -1.444 1.00 0.00 H new TER 387 ASN A 29