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+ -104:sc= -0.0293 (180deg=-2.11!) USER MOD Single : A 4 SER OG : rot -24:sc= 0.468 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 80:sc= 0.23 USER MOD Single : A 12 ASN : amide:sc= -2.25 K(o=-2.2,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.492 6.056 1.103 1.00 0.00 N ATOM 2 CA GLY A 1 -6.097 5.421 -0.102 1.00 0.00 C ATOM 3 C GLY A 1 -5.665 3.956 -0.162 1.00 0.00 C ATOM 4 O GLY A 1 -6.139 3.148 0.614 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.218 6.164 1.840 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.721 5.457 1.461 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.114 6.991 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.184 5.492 -0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.779 5.945 -1.003 1.00 0.00 H new ATOM 10 N CYS A 2 -4.778 3.658 -1.081 1.00 0.00 N ATOM 11 CA CYS A 2 -4.271 2.256 -1.242 1.00 0.00 C ATOM 12 C CYS A 2 -3.420 1.998 0.025 1.00 0.00 C ATOM 13 O CYS A 2 -3.418 0.925 0.590 1.00 0.00 O ATOM 14 CB CYS A 2 -3.434 2.207 -2.535 1.00 0.00 C ATOM 15 SG CYS A 2 -2.909 0.625 -3.249 1.00 0.00 S ATOM 0 H CYS A 2 -4.379 4.333 -1.734 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.049 1.497 -1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.003 2.731 -3.303 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.531 2.790 -2.353 1.00 0.00 H new ATOM 20 N CYS A 3 -2.717 3.027 0.431 1.00 0.00 N ATOM 21 CA CYS A 3 -1.840 2.970 1.647 1.00 0.00 C ATOM 22 C CYS A 3 -2.732 2.697 2.875 1.00 0.00 C ATOM 23 O CYS A 3 -2.291 2.128 3.856 1.00 0.00 O ATOM 24 CB CYS A 3 -1.134 4.324 1.761 1.00 0.00 C ATOM 25 SG CYS A 3 -0.046 4.714 3.155 1.00 0.00 S ATOM 0 H CYS A 3 -2.714 3.930 -0.043 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.094 2.178 1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.543 4.449 0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.911 5.088 1.743 1.00 0.00 H new ATOM 30 N SER A 4 -3.965 3.124 2.762 1.00 0.00 N ATOM 31 CA SER A 4 -4.974 2.942 3.852 1.00 0.00 C ATOM 32 C SER A 4 -5.816 1.676 3.575 1.00 0.00 C ATOM 33 O SER A 4 -6.584 1.251 4.415 1.00 0.00 O ATOM 34 CB SER A 4 -5.863 4.200 3.888 1.00 0.00 C ATOM 35 OG SER A 4 -6.762 3.984 4.967 1.00 0.00 O ATOM 0 H SER A 4 -4.324 3.604 1.937 1.00 0.00 H new ATOM 0 HA SER A 4 -4.485 2.812 4.818 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.268 5.100 4.044 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.399 4.332 2.948 1.00 0.00 H new ATOM 0 HG SER A 4 -6.849 3.022 5.133 1.00 0.00 H new ATOM 41 N TYR A 5 -5.638 1.117 2.401 1.00 0.00 N ATOM 42 CA TYR A 5 -6.385 -0.113 1.991 1.00 0.00 C ATOM 43 C TYR A 5 -5.550 -1.335 2.441 1.00 0.00 C ATOM 44 O TYR A 5 -4.482 -1.550 1.904 1.00 0.00 O ATOM 45 CB TYR A 5 -6.553 -0.091 0.452 1.00 0.00 C ATOM 46 CG TYR A 5 -7.392 -1.275 -0.065 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.612 -1.595 0.505 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.935 -2.038 -1.122 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.355 -2.653 0.029 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.680 -3.096 -1.599 1.00 0.00 C ATOM 51 CZ TYR A 5 -8.895 -3.411 -1.028 1.00 0.00 C ATOM 52 OH TYR A 5 -9.636 -4.472 -1.508 1.00 0.00 O ATOM 0 H TYR A 5 -4.992 1.471 1.695 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.374 -0.162 2.447 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.028 0.844 0.155 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.570 -0.113 -0.018 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.985 -1.009 1.332 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.985 -1.804 -1.579 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.304 -2.891 0.486 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.309 -3.683 -2.426 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.160 -4.892 -2.255 1.00 0.00 H new ATOM 62 N PRO A 6 -6.038 -2.100 3.397 1.00 0.00 N ATOM 63 CA PRO A 6 -5.213 -3.106 4.133 1.00 0.00 C ATOM 64 C PRO A 6 -4.348 -4.046 3.258 1.00 0.00 C ATOM 65 O PRO A 6 -3.174 -4.172 3.547 1.00 0.00 O ATOM 66 CB PRO A 6 -6.199 -3.901 5.001 1.00 0.00 C ATOM 67 CG PRO A 6 -7.590 -3.277 4.816 1.00 0.00 C ATOM 68 CD PRO A 6 -7.457 -2.078 3.870 1.00 0.00 C ATOM 0 HA PRO A 6 -4.462 -2.572 4.715 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.208 -4.950 4.706 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.900 -3.867 6.049 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.284 -4.010 4.405 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.995 -2.960 5.777 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.151 -2.159 3.033 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.685 -1.145 4.384 1.00 0.00 H new ATOM 76 N PRO A 7 -4.894 -4.675 2.235 1.00 0.00 N ATOM 77 CA PRO A 7 -4.106 -5.614 1.379 1.00 0.00 C ATOM 78 C PRO A 7 -3.026 -4.842 0.610 1.00 0.00 C ATOM 79 O PRO A 7 -1.936 -5.342 0.410 1.00 0.00 O ATOM 80 CB PRO A 7 -5.117 -6.282 0.470 1.00 0.00 C ATOM 81 CG PRO A 7 -6.375 -5.426 0.507 1.00 0.00 C ATOM 82 CD PRO A 7 -6.314 -4.564 1.779 1.00 0.00 C ATOM 0 HA PRO A 7 -3.570 -6.368 1.956 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.731 -6.359 -0.547 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.330 -7.296 0.808 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.435 -4.796 -0.380 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.266 -6.054 0.513 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.585 -3.529 1.571 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.005 -4.928 2.539 1.00 0.00 H new ATOM 90 N CYS A 8 -3.360 -3.642 0.199 1.00 0.00 N ATOM 91 CA CYS A 8 -2.366 -2.816 -0.553 1.00 0.00 C ATOM 92 C CYS A 8 -1.242 -2.415 0.403 1.00 0.00 C ATOM 93 O CYS A 8 -0.082 -2.385 0.038 1.00 0.00 O ATOM 94 CB CYS A 8 -3.011 -1.547 -1.089 1.00 0.00 C ATOM 95 SG CYS A 8 -1.859 -0.365 -1.838 1.00 0.00 S ATOM 0 H CYS A 8 -4.268 -3.203 0.350 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.985 -3.402 -1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.760 -1.823 -1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.538 -1.052 -0.273 1.00 0.00 H new ATOM 100 N PHE A 9 -1.642 -2.122 1.616 1.00 0.00 N ATOM 101 CA PHE A 9 -0.661 -1.715 2.655 1.00 0.00 C ATOM 102 C PHE A 9 0.145 -2.956 3.064 1.00 0.00 C ATOM 103 O PHE A 9 1.271 -2.842 3.502 1.00 0.00 O ATOM 104 CB PHE A 9 -1.416 -1.143 3.865 1.00 0.00 C ATOM 105 CG PHE A 9 -0.366 -0.590 4.840 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.275 0.593 4.531 1.00 0.00 C ATOM 107 CD2 PHE A 9 -0.034 -1.250 6.010 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.229 1.108 5.371 1.00 0.00 C ATOM 109 CE2 PHE A 9 0.927 -0.728 6.855 1.00 0.00 C ATOM 110 CZ PHE A 9 1.560 0.455 6.531 1.00 0.00 C ATOM 0 H PHE A 9 -2.613 -2.149 1.927 1.00 0.00 H new ATOM 0 HA PHE A 9 0.014 -0.950 2.273 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.102 -0.356 3.553 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.016 -1.917 4.344 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.023 1.117 3.621 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.528 -2.176 6.264 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.723 2.034 5.117 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.182 -1.245 7.768 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.313 0.865 7.188 1.00 0.00 H new ATOM 120 N ALA A 10 -0.455 -4.112 2.910 1.00 0.00 N ATOM 121 CA ALA A 10 0.246 -5.382 3.273 1.00 0.00 C ATOM 122 C ALA A 10 1.387 -5.588 2.264 1.00 0.00 C ATOM 123 O ALA A 10 2.350 -6.279 2.538 1.00 0.00 O ATOM 124 CB ALA A 10 -0.749 -6.551 3.202 1.00 0.00 C ATOM 0 H ALA A 10 -1.401 -4.230 2.548 1.00 0.00 H new ATOM 0 HA ALA A 10 0.646 -5.333 4.286 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.240 -7.478 3.466 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.568 -6.375 3.900 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.145 -6.630 2.190 1.00 0.00 H new ATOM 130 N THR A 11 1.223 -4.965 1.121 1.00 0.00 N ATOM 131 CA THR A 11 2.232 -5.045 0.022 1.00 0.00 C ATOM 132 C THR A 11 3.237 -3.898 0.233 1.00 0.00 C ATOM 133 O THR A 11 4.363 -3.972 -0.223 1.00 0.00 O ATOM 134 CB THR A 11 1.510 -4.894 -1.332 1.00 0.00 C ATOM 135 OG1 THR A 11 0.559 -5.950 -1.349 1.00 0.00 O ATOM 136 CG2 THR A 11 2.445 -5.216 -2.513 1.00 0.00 C ATOM 0 H THR A 11 0.410 -4.390 0.901 1.00 0.00 H new ATOM 0 HA THR A 11 2.755 -6.001 0.028 1.00 0.00 H new ATOM 0 HB THR A 11 1.118 -3.881 -1.428 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.225 -5.693 -0.820 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.901 -5.099 -3.450 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.296 -4.535 -2.500 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.801 -6.243 -2.426 1.00 0.00 H new ATOM 144 N ASN A 12 2.790 -2.873 0.922 1.00 0.00 N ATOM 145 CA ASN A 12 3.650 -1.685 1.213 1.00 0.00 C ATOM 146 C ASN A 12 3.430 -1.279 2.688 1.00 0.00 C ATOM 147 O ASN A 12 2.833 -0.257 2.971 1.00 0.00 O ATOM 148 CB ASN A 12 3.239 -0.551 0.243 1.00 0.00 C ATOM 149 CG ASN A 12 4.074 0.733 0.452 1.00 0.00 C ATOM 150 OD1 ASN A 12 3.871 1.719 -0.228 1.00 0.00 O ATOM 151 ND2 ASN A 12 5.015 0.786 1.360 1.00 0.00 N ATOM 0 H ASN A 12 1.845 -2.811 1.301 1.00 0.00 H new ATOM 0 HA ASN A 12 4.709 -1.901 1.070 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.357 -0.895 -0.785 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.183 -0.321 0.383 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.557 1.641 1.483 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.206 -0.028 1.945 1.00 0.00 H new ATOM 158 N PRO A 13 3.921 -2.094 3.599 1.00 0.00 N ATOM 159 CA PRO A 13 3.807 -1.818 5.061 1.00 0.00 C ATOM 160 C PRO A 13 4.690 -0.620 5.444 1.00 0.00 C ATOM 161 O PRO A 13 4.587 -0.087 6.532 1.00 0.00 O ATOM 162 CB PRO A 13 4.235 -3.107 5.758 1.00 0.00 C ATOM 163 CG PRO A 13 4.895 -4.003 4.693 1.00 0.00 C ATOM 164 CD PRO A 13 4.643 -3.372 3.315 1.00 0.00 C ATOM 0 HA PRO A 13 2.794 -1.546 5.359 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.933 -2.893 6.567 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.375 -3.608 6.203 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.965 -4.092 4.881 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.479 -5.010 4.732 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.579 -3.187 2.789 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.046 -4.030 2.683 1.00 0.00 H new ATOM 172 N ASP A 14 5.531 -0.242 4.516 1.00 0.00 N ATOM 173 CA ASP A 14 6.464 0.903 4.716 1.00 0.00 C ATOM 174 C ASP A 14 5.763 2.253 4.478 1.00 0.00 C ATOM 175 O ASP A 14 6.396 3.285 4.604 1.00 0.00 O ATOM 176 CB ASP A 14 7.648 0.698 3.739 1.00 0.00 C ATOM 177 CG ASP A 14 8.688 1.825 3.886 1.00 0.00 C ATOM 178 OD1 ASP A 14 9.372 1.804 4.897 1.00 0.00 O ATOM 179 OD2 ASP A 14 8.739 2.641 2.981 1.00 0.00 O ATOM 0 H ASP A 14 5.610 -0.693 3.604 1.00 0.00 H new ATOM 0 HA ASP A 14 6.819 0.930 5.746 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.121 -0.265 3.932 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.278 0.672 2.714 1.00 0.00 H new ATOM 184 N CYS A 15 4.489 2.234 4.152 1.00 0.00 N ATOM 185 CA CYS A 15 3.781 3.530 3.911 1.00 0.00 C ATOM 186 C CYS A 15 3.151 4.051 5.215 1.00 0.00 C ATOM 187 O CYS A 15 2.410 5.014 5.234 1.00 0.00 O ATOM 188 CB CYS A 15 2.689 3.320 2.833 1.00 0.00 C ATOM 189 SG CYS A 15 1.811 4.832 2.366 1.00 0.00 S ATOM 0 H CYS A 15 3.921 1.394 4.045 1.00 0.00 H new ATOM 0 HA CYS A 15 4.499 4.272 3.562 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.150 2.891 1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.966 2.592 3.201 1.00 0.00 H new HETATM 194 N NH2 A 16 3.424 3.439 6.336 1.00 0.00 N TER 197 NH2 A 16