USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 hydrogens (2 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 Set 1.1: A 1 GLU N :NH3+ -118:sc= -0.516 (180deg=-0.265) USER MOD Set 1.2: A 4 ASN : amide:sc= -0.961 K(o=-1.5,f=-6.2!) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0093) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0131 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.203 1.661 0.351 1.00 0.00 N ATOM 2 CA GLU A 1 -6.579 2.685 1.238 1.00 0.00 C ATOM 3 C GLU A 1 -6.381 2.126 2.657 1.00 0.00 C ATOM 4 O GLU A 1 -6.958 1.117 3.014 1.00 0.00 O ATOM 5 CB GLU A 1 -7.476 3.945 1.304 1.00 0.00 C ATOM 6 CG GLU A 1 -8.873 3.601 1.875 1.00 0.00 C ATOM 7 CD GLU A 1 -9.708 4.889 1.955 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.586 5.552 2.972 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.421 5.140 0.995 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.553 1.434 -0.428 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.399 0.800 0.900 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.093 2.034 -0.038 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.606 2.949 0.823 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.001 4.702 1.927 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.582 4.373 0.307 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.370 2.868 1.239 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.776 3.152 2.864 1.00 0.00 H new ATOM 18 N CYS A 2 -5.562 2.814 3.414 1.00 0.00 N ATOM 19 CA CYS A 2 -5.250 2.418 4.827 1.00 0.00 C ATOM 20 C CYS A 2 -4.746 0.981 4.959 1.00 0.00 C ATOM 21 O CYS A 2 -5.519 0.078 5.223 1.00 0.00 O ATOM 22 CB CYS A 2 -6.531 2.634 5.696 1.00 0.00 C ATOM 23 SG CYS A 2 -6.618 4.202 6.599 1.00 0.00 S ATOM 0 H CYS A 2 -5.082 3.659 3.103 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.433 3.048 5.178 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.404 2.562 5.047 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.601 1.818 6.415 1.00 0.00 H new ATOM 28 N CYS A 3 -3.453 0.829 4.767 1.00 0.00 N ATOM 29 CA CYS A 3 -2.798 -0.516 4.859 1.00 0.00 C ATOM 30 C CYS A 3 -3.695 -1.588 4.230 1.00 0.00 C ATOM 31 O CYS A 3 -4.177 -2.481 4.900 1.00 0.00 O ATOM 32 CB CYS A 3 -2.529 -0.805 6.351 1.00 0.00 C ATOM 33 SG CYS A 3 -1.076 -0.032 7.098 1.00 0.00 S ATOM 0 H CYS A 3 -2.816 1.594 4.547 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.857 -0.528 4.310 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.406 -0.493 6.918 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.437 -1.884 6.474 1.00 0.00 H new ATOM 38 N ASN A 4 -3.887 -1.446 2.945 1.00 0.00 N ATOM 39 CA ASN A 4 -4.739 -2.398 2.189 1.00 0.00 C ATOM 40 C ASN A 4 -3.955 -3.367 1.281 1.00 0.00 C ATOM 41 O ASN A 4 -3.319 -2.925 0.347 1.00 0.00 O ATOM 42 CB ASN A 4 -5.711 -1.602 1.345 1.00 0.00 C ATOM 43 CG ASN A 4 -4.997 -0.472 0.581 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.552 0.505 1.148 1.00 0.00 O ATOM 45 ND2 ASN A 4 -4.865 -0.568 -0.714 1.00 0.00 N ATOM 0 H ASN A 4 -3.481 -0.698 2.383 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.247 -3.021 2.925 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.208 -2.265 0.637 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.487 -1.178 1.983 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.393 0.171 -1.235 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.233 -1.383 -1.205 1.00 0.00 H new ATOM 52 N PRO A 5 -4.022 -4.649 1.551 1.00 0.00 N ATOM 53 CA PRO A 5 -4.880 -5.262 2.602 1.00 0.00 C ATOM 54 C PRO A 5 -4.225 -5.170 3.994 1.00 0.00 C ATOM 55 O PRO A 5 -4.915 -5.247 4.992 1.00 0.00 O ATOM 56 CB PRO A 5 -5.082 -6.692 2.148 1.00 0.00 C ATOM 57 CG PRO A 5 -3.884 -7.020 1.231 1.00 0.00 C ATOM 58 CD PRO A 5 -3.232 -5.682 0.818 1.00 0.00 C ATOM 0 HA PRO A 5 -5.832 -4.743 2.715 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.118 -7.371 3.000 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.025 -6.802 1.612 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.165 -7.652 1.752 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.215 -7.572 0.351 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.179 -5.650 1.096 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.282 -5.531 -0.260 1.00 0.00 H new ATOM 66 N ALA A 6 -2.920 -5.007 4.022 1.00 0.00 N ATOM 67 CA ALA A 6 -2.188 -4.909 5.329 1.00 0.00 C ATOM 68 C ALA A 6 -0.782 -4.288 5.183 1.00 0.00 C ATOM 69 O ALA A 6 0.224 -4.953 5.348 1.00 0.00 O ATOM 70 CB ALA A 6 -2.084 -6.322 5.917 1.00 0.00 C ATOM 0 H ALA A 6 -2.329 -4.938 3.193 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.746 -4.245 5.990 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.555 -6.282 6.869 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.084 -6.725 6.074 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.538 -6.964 5.226 1.00 0.00 H new ATOM 76 N CYS A 7 -0.772 -3.014 4.879 1.00 0.00 N ATOM 77 CA CYS A 7 0.493 -2.225 4.695 1.00 0.00 C ATOM 78 C CYS A 7 1.533 -2.955 3.812 1.00 0.00 C ATOM 79 O CYS A 7 2.724 -2.767 3.981 1.00 0.00 O ATOM 80 CB CYS A 7 1.122 -1.934 6.080 1.00 0.00 C ATOM 81 SG CYS A 7 0.059 -1.649 7.518 1.00 0.00 S ATOM 0 H CYS A 7 -1.621 -2.465 4.745 1.00 0.00 H new ATOM 0 HA CYS A 7 0.223 -1.300 4.185 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.775 -2.772 6.321 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.758 -1.056 5.969 1.00 0.00 H new ATOM 86 N GLY A 8 1.048 -3.767 2.900 1.00 0.00 N ATOM 87 CA GLY A 8 1.939 -4.541 1.971 1.00 0.00 C ATOM 88 C GLY A 8 2.982 -3.606 1.362 1.00 0.00 C ATOM 89 O GLY A 8 4.172 -3.789 1.525 1.00 0.00 O ATOM 0 H GLY A 8 0.051 -3.929 2.757 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.432 -5.348 2.513 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.345 -5.003 1.182 1.00 0.00 H new ATOM 93 N ARG A 9 2.461 -2.625 0.678 1.00 0.00 N ATOM 94 CA ARG A 9 3.308 -1.597 0.008 1.00 0.00 C ATOM 95 C ARG A 9 3.315 -0.346 0.906 1.00 0.00 C ATOM 96 O ARG A 9 3.705 0.725 0.480 1.00 0.00 O ATOM 97 CB ARG A 9 2.689 -1.297 -1.371 1.00 0.00 C ATOM 98 CG ARG A 9 2.566 -2.606 -2.203 1.00 0.00 C ATOM 99 CD ARG A 9 3.952 -3.198 -2.533 1.00 0.00 C ATOM 100 NE ARG A 9 4.741 -2.178 -3.293 1.00 0.00 N ATOM 101 CZ ARG A 9 6.012 -2.353 -3.560 1.00 0.00 C ATOM 102 NH1 ARG A 9 6.632 -3.435 -3.166 1.00 0.00 N ATOM 103 NH2 ARG A 9 6.632 -1.420 -4.226 1.00 0.00 N ATOM 0 H ARG A 9 1.458 -2.490 0.552 1.00 0.00 H new ATOM 0 HA ARG A 9 4.334 -1.935 -0.138 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.706 -0.844 -1.245 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.306 -0.575 -1.905 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.979 -3.338 -1.647 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.027 -2.401 -3.128 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.474 -3.473 -1.616 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.843 -4.108 -3.123 1.00 0.00 H new ATOM 0 HE ARG A 9 4.278 -1.326 -3.611 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.126 -4.152 -2.646 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.621 -3.562 -3.379 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.128 -0.585 -4.523 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.621 -1.525 -4.450 1.00 0.00 H new ATOM 117 N HIS A 10 2.880 -0.543 2.131 1.00 0.00 N ATOM 118 CA HIS A 10 2.802 0.538 3.165 1.00 0.00 C ATOM 119 C HIS A 10 1.974 1.681 2.582 1.00 0.00 C ATOM 120 O HIS A 10 2.433 2.783 2.344 1.00 0.00 O ATOM 121 CB HIS A 10 4.245 0.979 3.517 1.00 0.00 C ATOM 122 CG HIS A 10 4.996 -0.264 4.003 1.00 0.00 C ATOM 123 ND1 HIS A 10 4.813 -0.841 5.144 1.00 0.00 N ATOM 124 CD2 HIS A 10 5.974 -1.024 3.386 1.00 0.00 C ATOM 125 CE1 HIS A 10 5.598 -1.866 5.243 1.00 0.00 C ATOM 126 NE2 HIS A 10 6.338 -2.019 4.173 1.00 0.00 N ATOM 0 H HIS A 10 2.562 -1.452 2.468 1.00 0.00 H new ATOM 0 HA HIS A 10 2.322 0.199 4.083 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.738 1.410 2.646 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.234 1.748 4.290 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.380 -0.831 2.404 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.638 -2.517 6.104 1.00 0.00 H new ATOM 0 HE2 HIS A 10 7.035 -2.741 3.990 1.00 0.00 H new ATOM 134 N TYR A 11 0.738 1.317 2.378 1.00 0.00 N ATOM 135 CA TYR A 11 -0.291 2.228 1.811 1.00 0.00 C ATOM 136 C TYR A 11 -0.516 3.495 2.640 1.00 0.00 C ATOM 137 O TYR A 11 -0.116 3.581 3.785 1.00 0.00 O ATOM 138 CB TYR A 11 -1.604 1.445 1.690 1.00 0.00 C ATOM 139 CG TYR A 11 -1.330 0.168 0.868 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.396 0.210 -0.511 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.997 -1.028 1.479 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.135 -0.913 -1.265 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.736 -2.149 0.722 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.802 -2.100 -0.653 1.00 0.00 C ATOM 145 OH TYR A 11 -0.539 -3.230 -1.400 1.00 0.00 O ATOM 0 H TYR A 11 0.387 0.383 2.592 1.00 0.00 H new ATOM 0 HA TYR A 11 0.067 2.568 0.839 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.985 1.187 2.678 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.366 2.054 1.204 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.656 1.135 -1.004 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.941 -1.083 2.556 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.192 -0.862 -2.342 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.477 -3.076 1.212 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.321 -3.974 -0.801 1.00 0.00 H new ATOM 155 N SER A 12 -1.163 4.438 2.006 1.00 0.00 N ATOM 156 CA SER A 12 -1.474 5.746 2.659 1.00 0.00 C ATOM 157 C SER A 12 -2.661 5.599 3.618 1.00 0.00 C ATOM 158 O SER A 12 -2.928 4.505 4.072 1.00 0.00 O ATOM 159 CB SER A 12 -1.774 6.767 1.537 1.00 0.00 C ATOM 160 OG SER A 12 -0.589 6.779 0.753 1.00 0.00 O ATOM 0 H SER A 12 -1.495 4.356 1.045 1.00 0.00 H new ATOM 0 HA SER A 12 -0.630 6.091 3.255 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.640 6.467 0.946 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.992 7.754 1.944 1.00 0.00 H new ATOM 0 HG SER A 12 -0.696 7.407 0.009 1.00 0.00 H new ATOM 166 N CYS A 13 -3.305 6.714 3.882 1.00 0.00 N ATOM 167 CA CYS A 13 -4.502 6.817 4.789 1.00 0.00 C ATOM 168 C CYS A 13 -4.115 6.607 6.263 1.00 0.00 C ATOM 169 O CYS A 13 -4.177 7.510 7.073 1.00 0.00 O ATOM 170 CB CYS A 13 -5.538 5.768 4.355 1.00 0.00 C ATOM 171 SG CYS A 13 -7.123 5.567 5.201 1.00 0.00 S ATOM 0 H CYS A 13 -3.032 7.611 3.480 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.923 7.819 4.706 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.766 5.968 3.308 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.038 4.800 4.393 1.00 0.00 H new HETATM 176 N NH2 A 14 -3.711 5.431 6.662 1.00 0.00 N TER 179 NH2 A 14