USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 7 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 7 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.457 (180deg=-0.457) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 24:sc= -0.167! USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.304 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.859 0.654 -0.218 1.00 34.30 N ATOM 2 CA GLY A 1 2.182 0.141 -1.550 1.00 1.43 C ATOM 3 C GLY A 1 3.074 -1.127 -1.671 1.00 64.34 C ATOM 4 O GLY A 1 3.623 -1.279 -2.744 1.00 60.25 O ATOM 0 H2 GLY A 1 1.260 1.499 -0.307 1.00 34.30 H new ATOM 0 HA2 GLY A 1 1.241 -0.068 -2.060 1.00 1.43 H new ATOM 0 HA3 GLY A 1 2.672 0.943 -2.102 1.00 1.43 H new ATOM 8 N GLY A 2 3.245 -2.049 -0.661 1.00 64.33 N ATOM 9 CA GLY A 2 4.226 -3.147 -0.741 1.00 63.32 C ATOM 10 C GLY A 2 3.996 -4.162 0.348 1.00 4.43 C ATOM 11 O GLY A 2 3.179 -3.890 1.203 1.00 12.42 O ATOM 0 H GLY A 2 2.709 -2.037 0.207 1.00 64.33 H new ATOM 0 HA2 GLY A 2 4.155 -3.632 -1.715 1.00 63.32 H new ATOM 0 HA3 GLY A 2 5.235 -2.744 -0.659 1.00 63.32 H new ATOM 15 N PRO A 3 4.676 -5.330 0.409 1.00 22.22 N ATOM 16 CA PRO A 3 4.380 -6.331 1.420 1.00 0.34 C ATOM 17 C PRO A 3 5.029 -6.110 2.783 1.00 53.32 C ATOM 18 O PRO A 3 5.588 -7.036 3.340 1.00 62.44 O ATOM 19 CB PRO A 3 5.016 -7.572 0.715 1.00 64.43 C ATOM 20 CG PRO A 3 6.264 -6.957 0.026 1.00 35.30 C ATOM 21 CD PRO A 3 5.661 -5.667 -0.589 1.00 4.11 C ATOM 0 HA PRO A 3 3.322 -6.371 1.679 1.00 0.34 H new ATOM 0 HB2 PRO A 3 5.287 -8.350 1.428 1.00 64.43 H new ATOM 0 HB3 PRO A 3 4.335 -8.024 -0.006 1.00 64.43 H new ATOM 0 HG2 PRO A 3 7.062 -6.741 0.736 1.00 35.30 H new ATOM 0 HG3 PRO A 3 6.683 -7.618 -0.733 1.00 35.30 H new ATOM 0 HD2 PRO A 3 6.406 -4.882 -0.716 1.00 4.11 H new ATOM 0 HD3 PRO A 3 5.215 -5.845 -1.567 1.00 4.11 H new ATOM 29 N LEU A 4 4.912 -4.893 3.372 1.00 21.33 N ATOM 30 CA LEU A 4 5.524 -4.570 4.675 1.00 32.40 C ATOM 31 C LEU A 4 4.678 -3.430 5.277 1.00 61.41 C ATOM 32 O LEU A 4 3.531 -3.358 4.885 1.00 74.32 O ATOM 33 CB LEU A 4 7.042 -4.244 4.412 1.00 35.53 C ATOM 34 CG LEU A 4 8.057 -5.408 4.101 1.00 23.32 C ATOM 35 CD1 LEU A 4 9.414 -4.781 3.648 1.00 1.44 C ATOM 36 CD2 LEU A 4 8.270 -6.307 5.348 1.00 52.52 C ATOM 0 H LEU A 4 4.395 -4.118 2.957 1.00 21.33 H new ATOM 0 HA LEU A 4 5.523 -5.377 5.407 1.00 32.40 H new ATOM 0 HB2 LEU A 4 7.083 -3.546 3.575 1.00 35.53 H new ATOM 0 HB3 LEU A 4 7.416 -3.714 5.288 1.00 35.53 H new ATOM 0 HG LEU A 4 7.653 -6.035 3.306 1.00 23.32 H new ATOM 0 HD11 LEU A 4 10.127 -5.576 3.429 1.00 1.44 H new ATOM 0 HD12 LEU A 4 9.256 -4.179 2.753 1.00 1.44 H new ATOM 0 HD13 LEU A 4 9.807 -4.150 4.445 1.00 1.44 H new ATOM 0 HD21 LEU A 4 8.975 -7.103 5.107 1.00 52.52 H new ATOM 0 HD22 LEU A 4 8.667 -5.706 6.166 1.00 52.52 H new ATOM 0 HD23 LEU A 4 7.318 -6.744 5.648 1.00 52.52 H new ATOM 48 N ALA A 5 5.192 -2.559 6.185 1.00 30.33 N ATOM 49 CA ALA A 5 4.467 -1.504 6.883 1.00 64.31 C ATOM 50 C ALA A 5 5.148 -0.153 6.693 1.00 52.12 C ATOM 51 O ALA A 5 5.975 0.257 7.506 1.00 32.43 O ATOM 52 CB ALA A 5 4.350 -1.835 8.363 1.00 0.34 C ATOM 0 H ALA A 5 6.176 -2.589 6.452 1.00 30.33 H new ATOM 0 HA ALA A 5 3.466 -1.440 6.456 1.00 64.31 H new ATOM 0 HB1 ALA A 5 3.807 -1.039 8.872 1.00 0.34 H new ATOM 0 HB2 ALA A 5 3.813 -2.776 8.484 1.00 0.34 H new ATOM 0 HB3 ALA A 5 5.346 -1.928 8.795 1.00 0.34 H new ATOM 58 N GLY A 6 4.808 0.641 5.652 1.00 61.13 N ATOM 59 CA GLY A 6 5.251 2.035 5.477 1.00 22.32 C ATOM 60 C GLY A 6 4.237 3.047 4.941 1.00 72.53 C ATOM 61 O GLY A 6 4.521 4.228 5.055 1.00 42.44 O ATOM 0 H GLY A 6 4.204 0.319 4.896 1.00 61.13 H new ATOM 0 HA2 GLY A 6 5.606 2.397 6.442 1.00 22.32 H new ATOM 0 HA3 GLY A 6 6.108 2.031 4.803 1.00 22.32 H new ATOM 65 N GLU A 7 3.078 2.654 4.359 1.00 4.02 N ATOM 66 CA GLU A 7 2.054 3.578 3.839 1.00 43.42 C ATOM 67 C GLU A 7 0.753 3.102 4.450 1.00 30.11 C ATOM 68 O GLU A 7 0.753 2.054 5.093 1.00 42.41 O ATOM 69 CB GLU A 7 1.913 3.581 2.262 1.00 75.32 C ATOM 70 CG GLU A 7 2.036 2.165 1.684 1.00 73.02 C ATOM 71 CD GLU A 7 2.036 1.942 0.186 1.00 1.14 C ATOM 72 OE1 GLU A 7 2.246 2.872 -0.586 1.00 44.42 O ATOM 0 H GLU A 7 2.830 1.672 4.238 1.00 4.02 H new ATOM 0 HA GLU A 7 2.330 4.600 4.100 1.00 43.42 H new ATOM 0 HB2 GLU A 7 0.949 4.007 1.983 1.00 75.32 H new ATOM 0 HB3 GLU A 7 2.682 4.220 1.828 1.00 75.32 H new ATOM 0 HG2 GLU A 7 2.961 1.739 2.072 1.00 73.02 H new ATOM 0 HG3 GLU A 7 1.216 1.577 2.096 1.00 73.02 H new ATOM 79 N GLU A 8 -0.354 3.847 4.255 1.00 33.23 N ATOM 80 CA GLU A 8 -1.632 3.431 4.822 1.00 41.23 C ATOM 81 C GLU A 8 -1.994 2.027 4.361 1.00 34.20 C ATOM 82 O GLU A 8 -2.578 1.316 5.159 1.00 34.02 O ATOM 83 CB GLU A 8 -2.738 4.447 4.417 1.00 55.42 C ATOM 84 CG GLU A 8 -3.889 4.564 5.451 1.00 21.41 C ATOM 85 CD GLU A 8 -4.932 5.554 4.976 1.00 74.50 C ATOM 86 OE1 GLU A 8 -4.697 6.257 3.952 1.00 54.45 O ATOM 87 OE2 GLU A 8 -6.007 5.644 5.628 1.00 33.13 O ATOM 0 H GLU A 8 -0.381 4.716 3.722 1.00 33.23 H new ATOM 0 HA GLU A 8 -1.549 3.413 5.909 1.00 41.23 H new ATOM 0 HB2 GLU A 8 -2.284 5.428 4.280 1.00 55.42 H new ATOM 0 HB3 GLU A 8 -3.155 4.151 3.454 1.00 55.42 H new ATOM 0 HG2 GLU A 8 -4.349 3.588 5.604 1.00 21.41 H new ATOM 0 HG3 GLU A 8 -3.489 4.882 6.414 1.00 21.41 H new ATOM 94 N MET A 9 -1.681 1.606 3.106 1.00 20.23 N ATOM 95 CA MET A 9 -2.154 0.314 2.599 1.00 3.30 C ATOM 96 C MET A 9 -1.029 -0.692 2.435 1.00 5.42 C ATOM 97 O MET A 9 -0.784 -1.119 1.321 1.00 73.13 O ATOM 98 CB MET A 9 -2.854 0.536 1.225 1.00 72.14 C ATOM 99 CG MET A 9 -4.115 1.444 1.357 1.00 24.25 C ATOM 100 SD MET A 9 -5.613 0.503 0.907 1.00 54.42 S ATOM 101 CE MET A 9 -6.964 1.583 1.484 1.00 24.13 C ATOM 0 H MET A 9 -1.114 2.139 2.447 1.00 20.23 H new ATOM 0 HA MET A 9 -2.851 -0.096 3.330 1.00 3.30 H new ATOM 0 HB2 MET A 9 -2.150 0.991 0.528 1.00 72.14 H new ATOM 0 HB3 MET A 9 -3.142 -0.427 0.804 1.00 72.14 H new ATOM 0 HG2 MET A 9 -4.201 1.814 2.379 1.00 24.25 H new ATOM 0 HG3 MET A 9 -4.015 2.315 0.710 1.00 24.25 H new ATOM 0 HE1 MET A 9 -7.923 1.115 1.264 1.00 24.13 H new ATOM 0 HE2 MET A 9 -6.873 1.737 2.559 1.00 24.13 H new ATOM 0 HE3 MET A 9 -6.904 2.544 0.974 1.00 24.13 H new ATOM 111 N GLY A 10 -0.360 -1.106 3.540 1.00 23.40 N ATOM 112 CA GLY A 10 0.666 -2.146 3.441 1.00 21.32 C ATOM 113 C GLY A 10 1.784 -1.647 2.539 1.00 53.22 C ATOM 114 O GLY A 10 1.607 -1.770 1.340 1.00 10.34 O ATOM 0 H GLY A 10 -0.514 -0.741 4.480 1.00 23.40 H new ATOM 0 HA2 GLY A 10 1.057 -2.386 4.430 1.00 21.32 H new ATOM 0 HA3 GLY A 10 0.236 -3.063 3.038 1.00 21.32 H new ATOM 118 N GLY A 11 2.900 -1.084 3.083 1.00 34.01 N ATOM 119 CA GLY A 11 4.006 -0.460 2.314 1.00 41.32 C ATOM 120 C GLY A 11 5.213 -1.339 2.180 1.00 11.30 C ATOM 121 O GLY A 11 5.078 -2.469 2.609 1.00 24.31 O ATOM 0 H GLY A 11 3.055 -1.053 4.091 1.00 34.01 H new ATOM 0 HA2 GLY A 11 3.644 -0.199 1.319 1.00 41.32 H new ATOM 0 HA3 GLY A 11 4.297 0.471 2.801 1.00 41.32 H new ATOM 125 N ILE A 12 6.351 -0.857 1.609 1.00 52.30 N ATOM 126 CA ILE A 12 7.532 -1.706 1.466 1.00 32.05 C ATOM 127 C ILE A 12 8.511 -1.490 2.615 1.00 55.51 C ATOM 128 O ILE A 12 9.675 -1.743 2.383 1.00 60.13 O ATOM 129 CB ILE A 12 8.209 -1.548 0.061 1.00 21.10 C ATOM 130 CG1 ILE A 12 9.036 -2.823 -0.335 1.00 53.25 C ATOM 131 CG2 ILE A 12 9.064 -0.243 -0.056 1.00 42.43 C ATOM 132 CD1 ILE A 12 9.475 -2.852 -1.830 1.00 50.51 C ATOM 0 H ILE A 12 6.460 0.093 1.253 1.00 52.30 H new ATOM 0 HA ILE A 12 7.198 -2.742 1.523 1.00 32.05 H new ATOM 0 HB ILE A 12 7.397 -1.449 -0.660 1.00 21.10 H new ATOM 0 HG12 ILE A 12 9.924 -2.878 0.295 1.00 53.25 H new ATOM 0 HG13 ILE A 12 8.440 -3.711 -0.124 1.00 53.25 H new ATOM 0 HG21 ILE A 12 9.508 -0.187 -1.050 1.00 42.43 H new ATOM 0 HG22 ILE A 12 8.426 0.626 0.106 1.00 42.43 H new ATOM 0 HG23 ILE A 12 9.854 -0.257 0.695 1.00 42.43 H new ATOM 0 HD11 ILE A 12 10.041 -3.763 -2.025 1.00 50.51 H new ATOM 0 HD12 ILE A 12 8.592 -2.829 -2.469 1.00 50.51 H new ATOM 0 HD13 ILE A 12 10.099 -1.984 -2.043 1.00 50.51 H new ATOM 144 N THR A 13 8.105 -1.036 3.836 1.00 65.44 N ATOM 145 CA THR A 13 9.051 -0.733 4.903 1.00 73.23 C ATOM 146 C THR A 13 8.760 -1.564 6.147 1.00 21.22 C ATOM 147 O THR A 13 7.649 -1.540 6.678 1.00 41.21 O ATOM 148 CB THR A 13 9.015 0.761 5.277 1.00 63.41 C ATOM 149 OG1 THR A 13 7.866 1.036 6.085 1.00 12.01 O ATOM 150 CG2 THR A 13 8.985 1.630 4.029 1.00 15.43 C ATOM 0 H THR A 13 7.129 -0.879 4.086 1.00 65.44 H new ATOM 0 HA THR A 13 10.043 -0.982 4.527 1.00 73.23 H new ATOM 0 HB THR A 13 9.918 0.994 5.841 1.00 63.41 H new ATOM 0 HG1 THR A 13 7.579 0.215 6.536 1.00 12.01 H new ATOM 0 HG21 THR A 13 8.960 2.681 4.318 1.00 15.43 H new ATOM 0 HG22 THR A 13 9.876 1.439 3.431 1.00 15.43 H new ATOM 0 HG23 THR A 13 8.097 1.394 3.442 1.00 15.43 H new ATOM 158 N THR A 14 9.766 -2.300 6.610 1.00 0.02 N ATOM 159 CA THR A 14 9.618 -3.139 7.793 1.00 62.15 C ATOM 160 C THR A 14 9.771 -2.321 9.070 1.00 70.32 C ATOM 161 O THR A 14 10.878 -1.928 9.439 1.00 60.12 O ATOM 162 CB THR A 14 10.650 -4.283 7.802 1.00 11.13 C ATOM 163 OG1 THR A 14 10.977 -4.659 6.460 1.00 73.31 O ATOM 164 CG2 THR A 14 10.113 -5.490 8.556 1.00 14.12 C ATOM 0 H THR A 14 10.692 -2.332 6.184 1.00 0.02 H new ATOM 0 HA THR A 14 8.615 -3.564 7.756 1.00 62.15 H new ATOM 0 HB THR A 14 11.548 -3.928 8.308 1.00 11.13 H new ATOM 0 HG1 THR A 14 11.635 -5.385 6.475 1.00 73.31 H new ATOM 0 HG21 THR A 14 10.859 -6.285 8.549 1.00 14.12 H new ATOM 0 HG22 THR A 14 9.893 -5.208 9.586 1.00 14.12 H new ATOM 0 HG23 THR A 14 9.201 -5.844 8.074 1.00 14.12 H new TER 172 THR A 14