USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 13 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -174:sc= -0.79 USER MOD Single : A 8 GLN : amide:sc= -0.284 X(o=-0.28,f=-0.027) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.031 1.195 0.228 1.00 21.42 N ATOM 2 CA GLY A 1 9.864 0.122 -0.282 1.00 25.05 C ATOM 3 C GLY A 1 9.069 -1.128 -0.599 1.00 11.12 C ATOM 4 O GLY A 1 9.062 -1.596 -1.738 1.00 63.43 O ATOM 0 H2 GLY A 1 9.621 2.027 0.429 1.00 21.42 H new ATOM 0 HA2 GLY A 1 10.377 0.461 -1.182 1.00 25.05 H new ATOM 0 HA3 GLY A 1 10.633 -0.117 0.452 1.00 25.05 H new ATOM 8 N ARG A 2 8.397 -1.672 0.411 1.00 41.31 N ATOM 9 CA ARG A 2 7.597 -2.878 0.235 1.00 40.21 C ATOM 10 C ARG A 2 6.193 -2.532 -0.253 1.00 44.43 C ATOM 11 O ARG A 2 5.717 -1.406 -0.105 1.00 63.23 O ATOM 12 CB ARG A 2 7.515 -3.657 1.549 1.00 41.43 C ATOM 13 CG ARG A 2 8.673 -4.618 1.760 1.00 75.31 C ATOM 14 CD ARG A 2 8.212 -5.912 2.412 1.00 32.32 C ATOM 15 NE ARG A 2 8.925 -6.182 3.657 1.00 23.33 N ATOM 16 CZ ARG A 2 8.652 -5.577 4.808 1.00 22.15 C ATOM 17 NH1 ARG A 2 7.685 -4.672 4.871 1.00 5.21 N ATOM 18 NH2 ARG A 2 9.347 -5.877 5.898 1.00 23.42 N ATOM 0 H ARG A 2 8.391 -1.296 1.359 1.00 41.31 H new ATOM 0 HA ARG A 2 8.082 -3.499 -0.518 1.00 40.21 H new ATOM 0 HB2 ARG A 2 7.484 -2.951 2.379 1.00 41.43 H new ATOM 0 HB3 ARG A 2 6.580 -4.217 1.572 1.00 41.43 H new ATOM 0 HG2 ARG A 2 9.143 -4.840 0.802 1.00 75.31 H new ATOM 0 HG3 ARG A 2 9.431 -4.145 2.384 1.00 75.31 H new ATOM 0 HD2 ARG A 2 7.142 -5.856 2.612 1.00 32.32 H new ATOM 0 HD3 ARG A 2 8.364 -6.741 1.720 1.00 32.32 H new ATOM 0 HE ARG A 2 9.675 -6.874 3.642 1.00 23.33 H new ATOM 0 HH11 ARG A 2 7.149 -4.439 4.035 1.00 5.21 H new ATOM 0 HH12 ARG A 2 7.477 -4.209 5.756 1.00 5.21 H new ATOM 0 HH21 ARG A 2 10.092 -6.573 5.853 1.00 23.42 H new ATOM 0 HH22 ARG A 2 9.137 -5.412 6.781 1.00 23.42 H new ATOM 32 N PRO A 3 5.513 -3.523 -0.850 1.00 74.04 N ATOM 33 CA PRO A 3 4.154 -3.348 -1.371 1.00 10.21 C ATOM 34 C PRO A 3 3.124 -3.178 -0.260 1.00 25.05 C ATOM 35 O PRO A 3 3.069 -3.975 0.676 1.00 74.45 O ATOM 36 CB PRO A 3 3.900 -4.647 -2.141 1.00 23.11 C ATOM 37 CG PRO A 3 4.797 -5.649 -1.500 1.00 41.20 C ATOM 38 CD PRO A 3 6.018 -4.890 -1.060 1.00 32.10 C ATOM 0 HA PRO A 3 4.064 -2.449 -1.981 1.00 10.21 H new ATOM 0 HB2 PRO A 3 2.855 -4.950 -2.073 1.00 23.11 H new ATOM 0 HB3 PRO A 3 4.129 -4.531 -3.200 1.00 23.11 H new ATOM 0 HG2 PRO A 3 4.307 -6.125 -0.651 1.00 41.20 H new ATOM 0 HG3 PRO A 3 5.061 -6.441 -2.201 1.00 41.20 H new ATOM 0 HD2 PRO A 3 6.442 -5.306 -0.146 1.00 32.10 H new ATOM 0 HD3 PRO A 3 6.802 -4.917 -1.817 1.00 32.10 H new ATOM 46 N CYS A 4 2.309 -2.134 -0.370 1.00 34.43 N ATOM 47 CA CYS A 4 1.280 -1.859 0.626 1.00 10.15 C ATOM 48 C CYS A 4 -0.108 -1.880 -0.008 1.00 35.52 C ATOM 49 O CYS A 4 -0.484 -0.961 -0.736 1.00 3.20 O ATOM 50 CB CYS A 4 1.531 -0.501 1.287 1.00 44.42 C ATOM 51 SG CYS A 4 1.095 -0.444 3.055 1.00 64.05 S ATOM 0 H CYS A 4 2.341 -1.465 -1.139 1.00 34.43 H new ATOM 0 HA CYS A 4 1.326 -2.639 1.386 1.00 10.15 H new ATOM 0 HB2 CYS A 4 2.584 -0.243 1.175 1.00 44.42 H new ATOM 0 HB3 CYS A 4 0.958 0.260 0.758 1.00 44.42 H new ATOM 56 N TYR A 5 -0.866 -2.933 0.278 1.00 20.02 N ATOM 57 CA TYR A 5 -2.212 -3.075 -0.265 1.00 64.41 C ATOM 58 C TYR A 5 -3.246 -3.133 0.855 1.00 12.24 C ATOM 59 O TYR A 5 -3.196 -4.007 1.720 1.00 21.11 O ATOM 60 CB TYR A 5 -2.306 -4.335 -1.127 1.00 64.32 C ATOM 61 CG TYR A 5 -1.263 -4.400 -2.221 1.00 72.15 C ATOM 62 CD1 TYR A 5 -1.171 -3.399 -3.180 1.00 53.22 C ATOM 63 CD2 TYR A 5 -0.371 -5.463 -2.294 1.00 4.15 C ATOM 64 CE1 TYR A 5 -0.221 -3.454 -4.181 1.00 62.33 C ATOM 65 CE2 TYR A 5 0.584 -5.525 -3.291 1.00 11.21 C ATOM 66 CZ TYR A 5 0.654 -4.520 -4.232 1.00 23.24 C ATOM 67 OH TYR A 5 1.603 -4.578 -5.228 1.00 71.15 O ATOM 0 H TYR A 5 -0.572 -3.700 0.882 1.00 20.02 H new ATOM 0 HA TYR A 5 -2.422 -2.203 -0.884 1.00 64.41 H new ATOM 0 HB2 TYR A 5 -2.204 -5.211 -0.487 1.00 64.32 H new ATOM 0 HB3 TYR A 5 -3.297 -4.383 -1.578 1.00 64.32 H new ATOM 0 HD1 TYR A 5 -1.854 -2.563 -3.142 1.00 53.22 H new ATOM 0 HD2 TYR A 5 -0.425 -6.253 -1.560 1.00 4.15 H new ATOM 0 HE1 TYR A 5 -0.163 -2.668 -4.919 1.00 62.33 H new ATOM 0 HE2 TYR A 5 1.272 -6.357 -3.333 1.00 11.21 H new ATOM 0 HH TYR A 5 2.140 -5.391 -5.121 1.00 71.15 H new ATOM 77 N THR A 6 -4.188 -2.194 0.830 1.00 63.53 N ATOM 78 CA THR A 6 -5.235 -2.136 1.841 1.00 55.01 C ATOM 79 C THR A 6 -6.568 -1.721 1.229 1.00 11.04 C ATOM 80 O THR A 6 -6.677 -1.543 0.015 1.00 34.04 O ATOM 81 CB THR A 6 -4.874 -1.153 2.970 1.00 24.35 C ATOM 82 OG1 THR A 6 -4.665 0.157 2.431 1.00 45.11 O ATOM 83 CG2 THR A 6 -3.622 -1.610 3.705 1.00 4.30 C ATOM 0 H THR A 6 -4.246 -1.464 0.120 1.00 63.53 H new ATOM 0 HA THR A 6 -5.326 -3.139 2.258 1.00 55.01 H new ATOM 0 HB THR A 6 -5.703 -1.126 3.677 1.00 24.35 H new ATOM 0 HG1 THR A 6 -4.345 0.755 3.139 1.00 45.11 H new ATOM 0 HG21 THR A 6 -3.386 -0.900 4.498 1.00 4.30 H new ATOM 0 HG22 THR A 6 -3.794 -2.595 4.139 1.00 4.30 H new ATOM 0 HG23 THR A 6 -2.788 -1.662 3.005 1.00 4.30 H new ATOM 91 N LEU A 7 -7.580 -1.566 2.075 1.00 72.41 N ATOM 92 CA LEU A 7 -8.908 -1.169 1.618 1.00 45.44 C ATOM 93 C LEU A 7 -8.933 0.307 1.234 1.00 61.03 C ATOM 94 O LEU A 7 -9.622 0.702 0.295 1.00 50.21 O ATOM 95 CB LEU A 7 -9.948 -1.443 2.706 1.00 64.01 C ATOM 96 CG LEU A 7 -10.694 -2.774 2.600 1.00 31.24 C ATOM 97 CD1 LEU A 7 -11.608 -2.777 1.384 1.00 31.31 C ATOM 98 CD2 LEU A 7 -9.711 -3.933 2.535 1.00 53.21 C ATOM 0 H LEU A 7 -7.507 -1.709 3.082 1.00 72.41 H new ATOM 0 HA LEU A 7 -9.152 -1.759 0.735 1.00 45.44 H new ATOM 0 HB2 LEU A 7 -9.450 -1.404 3.675 1.00 64.01 H new ATOM 0 HB3 LEU A 7 -10.681 -0.636 2.692 1.00 64.01 H new ATOM 0 HG LEU A 7 -11.309 -2.897 3.492 1.00 31.24 H new ATOM 0 HD11 LEU A 7 -12.131 -3.732 1.324 1.00 31.31 H new ATOM 0 HD12 LEU A 7 -12.335 -1.970 1.473 1.00 31.31 H new ATOM 0 HD13 LEU A 7 -11.014 -2.632 0.482 1.00 31.31 H new ATOM 0 HD21 LEU A 7 -10.260 -4.872 2.460 1.00 53.21 H new ATOM 0 HD22 LEU A 7 -9.069 -3.817 1.662 1.00 53.21 H new ATOM 0 HD23 LEU A 7 -9.099 -3.942 3.437 1.00 53.21 H new ATOM 110 N GLN A 8 -8.175 1.116 1.967 1.00 41.20 N ATOM 111 CA GLN A 8 -8.110 2.549 1.703 1.00 42.30 C ATOM 112 C GLN A 8 -6.937 2.880 0.785 1.00 72.12 C ATOM 113 O GLN A 8 -6.509 4.031 0.699 1.00 61.13 O ATOM 114 CB GLN A 8 -7.981 3.326 3.014 1.00 53.12 C ATOM 115 CG GLN A 8 -9.107 3.050 3.997 1.00 61.03 C ATOM 116 CD GLN A 8 -10.460 3.493 3.476 1.00 5.23 C ATOM 117 OE1 GLN A 8 -11.432 2.738 3.516 1.00 61.11 O ATOM 118 NE2 GLN A 8 -10.529 4.724 2.980 1.00 74.43 N ATOM 0 H GLN A 8 -7.598 0.804 2.748 1.00 41.20 H new ATOM 0 HA GLN A 8 -9.034 2.843 1.204 1.00 42.30 H new ATOM 0 HB2 GLN A 8 -7.030 3.075 3.484 1.00 53.12 H new ATOM 0 HB3 GLN A 8 -7.956 4.393 2.793 1.00 53.12 H new ATOM 0 HG2 GLN A 8 -9.139 1.983 4.217 1.00 61.03 H new ATOM 0 HG3 GLN A 8 -8.898 3.563 4.936 1.00 61.03 H new ATOM 0 HE21 GLN A 8 -9.698 5.316 2.967 1.00 74.43 H new ATOM 0 HE22 GLN A 8 -11.413 5.077 2.613 1.00 74.43 H new ATOM 127 N SER A 9 -6.423 1.864 0.100 1.00 44.53 N ATOM 128 CA SER A 9 -5.297 2.046 -0.809 1.00 71.21 C ATOM 129 C SER A 9 -4.068 2.547 -0.057 1.00 52.40 C ATOM 130 O SER A 9 -3.869 3.752 0.098 1.00 33.32 O ATOM 131 CB SER A 9 -5.666 3.031 -1.920 1.00 1.11 C ATOM 132 OG SER A 9 -4.648 3.095 -2.904 1.00 13.30 O ATOM 0 H SER A 9 -6.768 0.906 0.157 1.00 44.53 H new ATOM 0 HA SER A 9 -5.060 1.079 -1.254 1.00 71.21 H new ATOM 0 HB2 SER A 9 -6.605 2.727 -2.383 1.00 1.11 H new ATOM 0 HB3 SER A 9 -5.827 4.021 -1.494 1.00 1.11 H new ATOM 0 HG SER A 9 -4.909 3.730 -3.603 1.00 13.30 H new ATOM 138 N CYS A 10 -3.245 1.613 0.409 1.00 53.53 N ATOM 139 CA CYS A 10 -2.035 1.957 1.145 1.00 74.30 C ATOM 140 C CYS A 10 -0.943 2.444 0.199 1.00 2.02 C ATOM 141 O CYS A 10 -0.900 2.058 -0.970 1.00 53.24 O ATOM 142 CB CYS A 10 -1.535 0.749 1.939 1.00 34.10 C ATOM 143 SG CYS A 10 -0.272 1.151 3.189 1.00 62.10 S ATOM 0 H CYS A 10 -3.395 0.611 0.289 1.00 53.53 H new ATOM 0 HA CYS A 10 -2.278 2.763 1.837 1.00 74.30 H new ATOM 0 HB2 CYS A 10 -2.383 0.277 2.434 1.00 34.10 H new ATOM 0 HB3 CYS A 10 -1.123 0.017 1.245 1.00 34.10 H new ATOM 148 N PHE A 11 -0.060 3.295 0.711 1.00 33.22 N ATOM 149 CA PHE A 11 1.034 3.837 -0.089 1.00 35.23 C ATOM 150 C PHE A 11 2.275 2.957 0.022 1.00 33.32 C ATOM 151 O PHE A 11 2.464 2.226 0.994 1.00 30.32 O ATOM 152 CB PHE A 11 1.362 5.263 0.359 1.00 63.11 C ATOM 153 CG PHE A 11 0.399 6.291 -0.161 1.00 32.40 C ATOM 154 CD1 PHE A 11 0.419 6.668 -1.493 1.00 23.04 C ATOM 155 CD2 PHE A 11 -0.527 6.881 0.685 1.00 22.21 C ATOM 156 CE1 PHE A 11 -0.466 7.615 -1.974 1.00 11.02 C ATOM 157 CE2 PHE A 11 -1.415 7.828 0.211 1.00 45.34 C ATOM 158 CZ PHE A 11 -1.384 8.196 -1.121 1.00 60.34 C ATOM 0 H PHE A 11 -0.080 3.625 1.676 1.00 33.22 H new ATOM 0 HA PHE A 11 0.716 3.856 -1.132 1.00 35.23 H new ATOM 0 HB2 PHE A 11 1.368 5.301 1.448 1.00 63.11 H new ATOM 0 HB3 PHE A 11 2.368 5.518 0.026 1.00 63.11 H new ATOM 0 HD1 PHE A 11 1.135 6.217 -2.164 1.00 23.04 H new ATOM 0 HD2 PHE A 11 -0.555 6.597 1.727 1.00 22.21 H new ATOM 0 HE1 PHE A 11 -0.440 7.900 -3.015 1.00 11.02 H new ATOM 0 HE2 PHE A 11 -2.132 8.280 0.880 1.00 45.34 H new ATOM 0 HZ PHE A 11 -2.076 8.936 -1.494 1.00 60.34 H new ATOM 168 N PRO A 12 3.143 3.029 -0.999 1.00 61.15 N ATOM 169 CA PRO A 12 4.382 2.247 -1.040 1.00 42.24 C ATOM 170 C PRO A 12 5.402 2.721 -0.012 1.00 72.22 C ATOM 171 O PRO A 12 5.506 3.915 0.269 1.00 34.35 O ATOM 172 CB PRO A 12 4.903 2.484 -2.459 1.00 2.14 C ATOM 173 CG PRO A 12 4.324 3.796 -2.861 1.00 0.04 C ATOM 174 CD PRO A 12 2.981 3.880 -2.190 1.00 63.22 C ATOM 0 HA PRO A 12 4.209 1.197 -0.804 1.00 42.24 H new ATOM 0 HB2 PRO A 12 5.992 2.508 -2.482 1.00 2.14 H new ATOM 0 HB3 PRO A 12 4.588 1.689 -3.134 1.00 2.14 H new ATOM 0 HG2 PRO A 12 4.968 4.618 -2.549 1.00 0.04 H new ATOM 0 HG3 PRO A 12 4.224 3.863 -3.944 1.00 0.04 H new ATOM 0 HD2 PRO A 12 2.730 4.906 -1.920 1.00 63.22 H new ATOM 0 HD3 PRO A 12 2.184 3.517 -2.839 1.00 63.22 H new ATOM 182 N ASP A 13 6.154 1.779 0.548 1.00 32.03 N ATOM 183 CA ASP A 13 7.168 2.101 1.545 1.00 32.12 C ATOM 184 C ASP A 13 8.385 1.194 1.395 1.00 52.32 C ATOM 185 O ASP A 13 8.804 0.538 2.350 1.00 73.01 O ATOM 186 CB ASP A 13 6.588 1.969 2.954 1.00 10.42 C ATOM 187 CG ASP A 13 5.832 0.669 3.150 1.00 50.20 C ATOM 188 OD1 ASP A 13 6.173 -0.324 2.472 1.00 1.35 O ATOM 189 OD2 ASP A 13 4.901 0.643 3.980 1.00 20.43 O ATOM 0 H ASP A 13 6.080 0.786 0.328 1.00 32.03 H new ATOM 0 HA ASP A 13 7.484 3.132 1.386 1.00 32.12 H new ATOM 0 HB2 ASP A 13 7.396 2.030 3.683 1.00 10.42 H new ATOM 0 HB3 ASP A 13 5.919 2.808 3.148 1.00 10.42 H new TER 194 ASP A 13