USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 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 Single : A 1 GLY N :NH3+ 167:sc= -0.0451 (180deg=-0.227) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 80:sc= 0.499 USER MOD Single : A 12 ASN : amide:sc= -0.653 X(o=-0.65,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.527 6.473 -2.151 1.00 0.00 N ATOM 2 CA GLY A 1 -5.817 5.952 -0.784 1.00 0.00 C ATOM 3 C GLY A 1 -5.552 4.442 -0.706 1.00 0.00 C ATOM 4 O GLY A 1 -6.196 3.741 0.050 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.916 7.433 -2.246 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.498 6.499 -2.301 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.965 5.850 -2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.198 6.472 -0.053 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.856 6.157 -0.525 1.00 0.00 H new ATOM 10 N CYS A 2 -4.605 3.991 -1.493 1.00 0.00 N ATOM 11 CA CYS A 2 -4.244 2.537 -1.516 1.00 0.00 C ATOM 12 C CYS A 2 -3.663 2.213 -0.128 1.00 0.00 C ATOM 13 O CYS A 2 -4.014 1.218 0.467 1.00 0.00 O ATOM 14 CB CYS A 2 -3.213 2.323 -2.637 1.00 0.00 C ATOM 15 SG CYS A 2 -2.682 0.655 -3.110 1.00 0.00 S ATOM 0 H CYS A 2 -4.060 4.575 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.094 1.883 -1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.613 2.797 -3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.317 2.876 -2.356 1.00 0.00 H new ATOM 20 N CYS A 3 -2.795 3.073 0.346 1.00 0.00 N ATOM 21 CA CYS A 3 -2.148 2.897 1.692 1.00 0.00 C ATOM 22 C CYS A 3 -3.213 2.728 2.792 1.00 0.00 C ATOM 23 O CYS A 3 -2.974 2.083 3.796 1.00 0.00 O ATOM 24 CB CYS A 3 -1.294 4.137 1.975 1.00 0.00 C ATOM 25 SG CYS A 3 -0.473 4.330 3.579 1.00 0.00 S ATOM 0 H CYS A 3 -2.498 3.911 -0.154 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.528 2.000 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.520 4.179 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.932 5.009 1.831 1.00 0.00 H new ATOM 30 N SER A 4 -4.357 3.322 2.551 1.00 0.00 N ATOM 31 CA SER A 4 -5.500 3.259 3.516 1.00 0.00 C ATOM 32 C SER A 4 -6.391 2.039 3.215 1.00 0.00 C ATOM 33 O SER A 4 -7.549 2.003 3.587 1.00 0.00 O ATOM 34 CB SER A 4 -6.311 4.563 3.390 1.00 0.00 C ATOM 35 OG SER A 4 -5.378 5.586 3.710 1.00 0.00 O ATOM 0 H SER A 4 -4.550 3.860 1.706 1.00 0.00 H new ATOM 0 HA SER A 4 -5.123 3.153 4.533 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.710 4.688 2.383 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.161 4.571 4.073 1.00 0.00 H new ATOM 0 HG SER A 4 -5.818 6.460 3.651 1.00 0.00 H new ATOM 41 N TYR A 5 -5.806 1.079 2.545 1.00 0.00 N ATOM 42 CA TYR A 5 -6.523 -0.178 2.168 1.00 0.00 C ATOM 43 C TYR A 5 -5.595 -1.337 2.605 1.00 0.00 C ATOM 44 O TYR A 5 -4.507 -1.453 2.075 1.00 0.00 O ATOM 45 CB TYR A 5 -6.748 -0.171 0.631 1.00 0.00 C ATOM 46 CG TYR A 5 -7.602 -1.362 0.161 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.794 -1.683 0.789 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.190 -2.131 -0.910 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.553 -2.749 0.354 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.952 -3.197 -1.345 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.137 -3.513 -0.716 1.00 0.00 C ATOM 52 OH TYR A 5 -9.895 -4.581 -1.151 1.00 0.00 O ATOM 0 H TYR A 5 -4.835 1.115 2.235 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.499 -0.279 2.643 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.236 0.760 0.342 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.783 -0.196 0.125 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.132 -1.093 1.628 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.263 -1.896 -1.412 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.480 -2.987 0.855 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.617 -3.788 -2.185 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.453 -5.006 -1.915 1.00 0.00 H new ATOM 62 N PRO A 6 -6.023 -2.158 3.543 1.00 0.00 N ATOM 63 CA PRO A 6 -5.122 -3.128 4.239 1.00 0.00 C ATOM 64 C PRO A 6 -4.243 -4.011 3.325 1.00 0.00 C ATOM 65 O PRO A 6 -3.061 -4.097 3.591 1.00 0.00 O ATOM 66 CB PRO A 6 -6.035 -3.983 5.129 1.00 0.00 C ATOM 67 CG PRO A 6 -7.462 -3.427 5.006 1.00 0.00 C ATOM 68 CD PRO A 6 -7.434 -2.239 4.035 1.00 0.00 C ATOM 0 HA PRO A 6 -4.380 -2.562 4.802 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.003 -5.027 4.818 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.699 -3.949 6.165 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.140 -4.199 4.642 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.832 -3.111 5.982 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.129 -2.390 3.209 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.729 -1.316 4.535 1.00 0.00 H new ATOM 76 N PRO A 7 -4.784 -4.640 2.299 1.00 0.00 N ATOM 77 CA PRO A 7 -3.972 -5.523 1.407 1.00 0.00 C ATOM 78 C PRO A 7 -2.899 -4.703 0.678 1.00 0.00 C ATOM 79 O PRO A 7 -1.813 -5.196 0.438 1.00 0.00 O ATOM 80 CB PRO A 7 -4.961 -6.172 0.460 1.00 0.00 C ATOM 81 CG PRO A 7 -6.262 -5.393 0.570 1.00 0.00 C ATOM 82 CD PRO A 7 -6.216 -4.579 1.873 1.00 0.00 C ATOM 0 HA PRO A 7 -3.427 -6.288 1.960 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.585 -6.152 -0.563 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.115 -7.219 0.722 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.385 -4.733 -0.288 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.114 -6.072 0.574 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.539 -3.551 1.711 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.874 -5.004 2.631 1.00 0.00 H new ATOM 90 N CYS A 8 -3.235 -3.479 0.346 1.00 0.00 N ATOM 91 CA CYS A 8 -2.246 -2.606 -0.363 1.00 0.00 C ATOM 92 C CYS A 8 -1.076 -2.356 0.590 1.00 0.00 C ATOM 93 O CYS A 8 0.076 -2.410 0.206 1.00 0.00 O ATOM 94 CB CYS A 8 -2.834 -1.245 -0.707 1.00 0.00 C ATOM 95 SG CYS A 8 -1.683 -0.115 -1.534 1.00 0.00 S ATOM 0 H CYS A 8 -4.141 -3.050 0.533 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.948 -3.108 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.704 -1.391 -1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.189 -0.775 0.210 1.00 0.00 H new ATOM 100 N PHE A 9 -1.439 -2.087 1.820 1.00 0.00 N ATOM 101 CA PHE A 9 -0.419 -1.818 2.867 1.00 0.00 C ATOM 102 C PHE A 9 0.349 -3.112 3.173 1.00 0.00 C ATOM 103 O PHE A 9 1.506 -3.066 3.539 1.00 0.00 O ATOM 104 CB PHE A 9 -1.125 -1.303 4.136 1.00 0.00 C ATOM 105 CG PHE A 9 -0.028 -0.876 5.125 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.756 0.219 4.821 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.204 -1.563 6.302 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.753 0.618 5.677 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.208 -1.158 7.160 1.00 0.00 C ATOM 110 CZ PHE A 9 1.984 -0.063 6.842 1.00 0.00 C ATOM 0 H PHE A 9 -2.406 -2.043 2.141 1.00 0.00 H new ATOM 0 HA PHE A 9 0.286 -1.063 2.518 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.778 -0.463 3.899 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.752 -2.081 4.570 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.584 0.765 3.905 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.403 -2.421 6.552 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.360 1.476 5.429 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.385 -1.698 8.078 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.771 0.256 7.509 1.00 0.00 H new ATOM 120 N ALA A 10 -0.316 -4.231 3.015 1.00 0.00 N ATOM 121 CA ALA A 10 0.343 -5.547 3.283 1.00 0.00 C ATOM 122 C ALA A 10 1.433 -5.748 2.218 1.00 0.00 C ATOM 123 O ALA A 10 2.395 -6.461 2.430 1.00 0.00 O ATOM 124 CB ALA A 10 -0.704 -6.664 3.195 1.00 0.00 C ATOM 0 H ALA A 10 -1.288 -4.289 2.712 1.00 0.00 H new ATOM 0 HA ALA A 10 0.787 -5.569 4.278 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.228 -7.625 3.390 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.485 -6.490 3.935 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.144 -6.672 2.198 1.00 0.00 H new ATOM 130 N THR A 11 1.225 -5.093 1.103 1.00 0.00 N ATOM 131 CA THR A 11 2.175 -5.160 -0.046 1.00 0.00 C ATOM 132 C THR A 11 3.214 -4.038 0.129 1.00 0.00 C ATOM 133 O THR A 11 4.306 -4.126 -0.397 1.00 0.00 O ATOM 134 CB THR A 11 1.380 -4.974 -1.355 1.00 0.00 C ATOM 135 OG1 THR A 11 0.430 -6.031 -1.348 1.00 0.00 O ATOM 136 CG2 THR A 11 2.246 -5.262 -2.595 1.00 0.00 C ATOM 0 H THR A 11 0.413 -4.498 0.939 1.00 0.00 H new ATOM 0 HA THR A 11 2.687 -6.121 -0.084 1.00 0.00 H new ATOM 0 HB THR A 11 0.985 -3.959 -1.401 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.322 -5.791 -0.768 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.650 -5.120 -3.496 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.096 -4.580 -2.611 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.606 -6.290 -2.557 1.00 0.00 H new ATOM 144 N ASN A 12 2.835 -3.017 0.864 1.00 0.00 N ATOM 145 CA ASN A 12 3.742 -1.859 1.118 1.00 0.00 C ATOM 146 C ASN A 12 3.623 -1.419 2.597 1.00 0.00 C ATOM 147 O ASN A 12 3.104 -0.359 2.901 1.00 0.00 O ATOM 148 CB ASN A 12 3.331 -0.728 0.156 1.00 0.00 C ATOM 149 CG ASN A 12 4.229 0.497 0.370 1.00 0.00 C ATOM 150 OD1 ASN A 12 3.770 1.606 0.553 1.00 0.00 O ATOM 151 ND2 ASN A 12 5.519 0.321 0.353 1.00 0.00 N ATOM 0 H ASN A 12 1.918 -2.940 1.304 1.00 0.00 H new ATOM 0 HA ASN A 12 4.784 -2.125 0.942 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.410 -1.071 -0.876 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.288 -0.458 0.324 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.144 1.115 0.493 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.905 -0.611 0.199 1.00 0.00 H new ATOM 158 N PRO A 13 4.117 -2.251 3.492 1.00 0.00 N ATOM 159 CA PRO A 13 4.067 -1.972 4.957 1.00 0.00 C ATOM 160 C PRO A 13 4.951 -0.762 5.309 1.00 0.00 C ATOM 161 O PRO A 13 5.015 -0.342 6.448 1.00 0.00 O ATOM 162 CB PRO A 13 4.537 -3.256 5.640 1.00 0.00 C ATOM 163 CG PRO A 13 5.101 -4.179 4.546 1.00 0.00 C ATOM 164 CD PRO A 13 4.783 -3.553 3.180 1.00 0.00 C ATOM 0 HA PRO A 13 3.064 -1.708 5.293 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.299 -3.036 6.387 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.710 -3.739 6.161 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.177 -4.299 4.668 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.659 -5.172 4.621 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.690 -3.401 2.595 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.130 -4.199 2.593 1.00 0.00 H new ATOM 172 N ASP A 14 5.604 -0.247 4.300 1.00 0.00 N ATOM 173 CA ASP A 14 6.508 0.925 4.451 1.00 0.00 C ATOM 174 C ASP A 14 5.731 2.251 4.430 1.00 0.00 C ATOM 175 O ASP A 14 6.350 3.296 4.503 1.00 0.00 O ATOM 176 CB ASP A 14 7.525 0.885 3.300 1.00 0.00 C ATOM 177 CG ASP A 14 8.259 -0.469 3.322 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.721 -1.381 2.713 1.00 0.00 O ATOM 179 OD2 ASP A 14 9.309 -0.516 3.942 1.00 0.00 O ATOM 0 H ASP A 14 5.543 -0.605 3.347 1.00 0.00 H new ATOM 0 HA ASP A 14 7.012 0.870 5.416 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.018 1.022 2.345 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.240 1.702 3.401 1.00 0.00 H new ATOM 184 N CYS A 15 4.419 2.197 4.336 1.00 0.00 N ATOM 185 CA CYS A 15 3.638 3.479 4.310 1.00 0.00 C ATOM 186 C CYS A 15 3.142 3.827 5.730 1.00 0.00 C ATOM 187 O CYS A 15 3.923 4.102 6.618 1.00 0.00 O ATOM 188 CB CYS A 15 2.439 3.327 3.326 1.00 0.00 C ATOM 189 SG CYS A 15 1.435 4.822 3.133 1.00 0.00 S ATOM 0 H CYS A 15 3.867 1.342 4.277 1.00 0.00 H new ATOM 0 HA CYS A 15 4.277 4.293 3.967 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.822 3.033 2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.799 2.517 3.675 1.00 0.00 H new HETATM 194 N NH2 A 16 1.865 3.834 6.006 1.00 0.00 N TER 197 NH2 A 16