USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 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 15 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 15 ASP C :(NH2R) USER MOD Set 1.1: A 6 THR OG1 : rot -33:sc= 1.19 USER MOD Set 1.2: A 8 SER OG : rot 180:sc=-0.00241 USER MOD Single : A 1 GLY N :NH3+ -175:sc= -0.0128 (180deg=-0.0151) USER MOD Single : A 2 HIS : no HD1:sc= -0.241 X(o=-0.24,f=-0.034) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0109 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.204 2.972 2.252 1.00 73.34 N ATOM 2 CA GLY A 1 -6.437 4.031 1.621 1.00 45.42 C ATOM 3 C GLY A 1 -6.241 3.798 0.136 1.00 72.32 C ATOM 4 O GLY A 1 -7.135 4.072 -0.665 1.00 64.43 O ATOM 0 H3 GLY A 1 -7.383 3.218 3.246 1.00 73.34 H new ATOM 0 HA2 GLY A 1 -6.945 4.983 1.772 1.00 45.42 H new ATOM 0 HA3 GLY A 1 -5.464 4.109 2.105 1.00 45.42 H new ATOM 8 N HIS A 2 -5.069 3.294 -0.233 1.00 40.34 N ATOM 9 CA HIS A 2 -4.757 3.026 -1.632 1.00 25.44 C ATOM 10 C HIS A 2 -3.464 2.227 -1.759 1.00 51.14 C ATOM 11 O HIS A 2 -2.944 1.708 -0.771 1.00 74.03 O ATOM 12 CB HIS A 2 -4.640 4.337 -2.410 1.00 5.10 C ATOM 13 CG HIS A 2 -5.420 4.347 -3.690 1.00 53.51 C ATOM 14 ND1 HIS A 2 -5.931 5.499 -4.250 1.00 3.41 N ATOM 15 CD2 HIS A 2 -5.774 3.337 -4.518 1.00 65.13 C ATOM 16 CE1 HIS A 2 -6.567 5.197 -5.368 1.00 53.50 C ATOM 17 NE2 HIS A 2 -6.486 3.891 -5.554 1.00 51.12 N ATOM 0 H HIS A 2 -4.318 3.063 0.418 1.00 40.34 H new ATOM 0 HA HIS A 2 -5.570 2.434 -2.052 1.00 25.44 H new ATOM 0 HB2 HIS A 2 -4.984 5.156 -1.779 1.00 5.10 H new ATOM 0 HB3 HIS A 2 -3.590 4.525 -2.633 1.00 5.10 H new ATOM 0 HD2 HIS A 2 -5.540 2.291 -4.389 1.00 65.13 H new ATOM 0 HE1 HIS A 2 -7.068 5.898 -6.019 1.00 53.50 H new ATOM 0 HE2 HIS A 2 -6.887 3.378 -6.339 1.00 51.12 H new ATOM 25 N CYS A 3 -2.950 2.131 -2.980 1.00 60.31 N ATOM 26 CA CYS A 3 -1.718 1.395 -3.237 1.00 21.42 C ATOM 27 C CYS A 3 -0.538 2.350 -3.401 1.00 1.25 C ATOM 28 O CYS A 3 -0.427 3.047 -4.410 1.00 1.02 O ATOM 29 CB CYS A 3 -1.867 0.530 -4.490 1.00 61.43 C ATOM 30 SG CYS A 3 -3.274 -0.625 -4.433 1.00 10.23 S ATOM 0 H CYS A 3 -3.368 2.554 -3.808 1.00 60.31 H new ATOM 0 HA CYS A 3 -1.524 0.750 -2.380 1.00 21.42 H new ATOM 0 HB2 CYS A 3 -1.980 1.181 -5.357 1.00 61.43 H new ATOM 0 HB3 CYS A 3 -0.949 -0.039 -4.637 1.00 61.43 H new ATOM 35 N ILE A 4 0.340 2.373 -2.404 1.00 33.20 N ATOM 36 CA ILE A 4 1.511 3.239 -2.439 1.00 71.15 C ATOM 37 C ILE A 4 2.767 2.481 -2.027 1.00 45.42 C ATOM 38 O ILE A 4 2.709 1.435 -1.380 1.00 61.52 O ATOM 39 CB ILE A 4 1.336 4.460 -1.515 1.00 62.22 C ATOM 40 CG1 ILE A 4 0.507 4.082 -0.286 1.00 51.21 C ATOM 41 CG2 ILE A 4 0.680 5.606 -2.271 1.00 15.13 C ATOM 42 CD1 ILE A 4 1.115 2.964 0.532 1.00 11.03 C ATOM 0 H ILE A 4 0.262 1.802 -1.562 1.00 33.20 H new ATOM 0 HA ILE A 4 1.618 3.584 -3.467 1.00 71.15 H new ATOM 0 HB ILE A 4 2.320 4.788 -1.179 1.00 62.22 H new ATOM 0 HG12 ILE A 4 0.389 4.961 0.347 1.00 51.21 H new ATOM 0 HG13 ILE A 4 -0.491 3.784 -0.608 1.00 51.21 H new ATOM 0 HG21 ILE A 4 0.563 6.461 -1.605 1.00 15.13 H new ATOM 0 HG22 ILE A 4 1.305 5.888 -3.118 1.00 15.13 H new ATOM 0 HG23 ILE A 4 -0.299 5.291 -2.632 1.00 15.13 H new ATOM 0 HD11 ILE A 4 0.474 2.749 1.387 1.00 11.03 H new ATOM 0 HD12 ILE A 4 1.208 2.071 -0.085 1.00 11.03 H new ATOM 0 HD13 ILE A 4 2.101 3.266 0.885 1.00 11.03 H new ATOM 54 N PRO A 5 3.936 3.019 -2.410 1.00 34.41 N ATOM 55 CA PRO A 5 5.230 2.411 -2.089 1.00 64.34 C ATOM 56 C PRO A 5 5.562 2.502 -0.604 1.00 55.24 C ATOM 57 O PRO A 5 5.161 3.447 0.076 1.00 31.13 O ATOM 58 CB PRO A 5 6.223 3.237 -2.911 1.00 61.12 C ATOM 59 CG PRO A 5 5.554 4.555 -3.100 1.00 55.40 C ATOM 60 CD PRO A 5 4.082 4.264 -3.183 1.00 61.32 C ATOM 0 HA PRO A 5 5.248 1.346 -2.318 1.00 64.34 H new ATOM 0 HB2 PRO A 5 7.174 3.347 -2.389 1.00 61.12 H new ATOM 0 HB3 PRO A 5 6.437 2.761 -3.868 1.00 61.12 H new ATOM 0 HG2 PRO A 5 5.773 5.226 -2.270 1.00 55.40 H new ATOM 0 HG3 PRO A 5 5.907 5.045 -4.008 1.00 55.40 H new ATOM 0 HD2 PRO A 5 3.488 5.073 -2.758 1.00 61.32 H new ATOM 0 HD3 PRO A 5 3.755 4.137 -4.215 1.00 61.32 H new ATOM 68 N THR A 6 6.298 1.515 -0.105 1.00 4.40 N ATOM 69 CA THR A 6 6.684 1.483 1.301 1.00 22.51 C ATOM 70 C THR A 6 8.081 0.898 1.474 1.00 52.41 C ATOM 71 O THR A 6 8.779 0.628 0.497 1.00 42.22 O ATOM 72 CB THR A 6 5.687 0.660 2.138 1.00 31.01 C ATOM 73 OG1 THR A 6 5.909 -0.739 1.928 1.00 52.04 O ATOM 74 CG2 THR A 6 4.253 1.011 1.772 1.00 72.14 C ATOM 0 H THR A 6 6.640 0.726 -0.654 1.00 4.40 H new ATOM 0 HA THR A 6 6.679 2.514 1.654 1.00 22.51 H new ATOM 0 HB THR A 6 5.846 0.899 3.190 1.00 31.01 H new ATOM 0 HG1 THR A 6 6.207 -0.888 1.006 1.00 52.04 H new ATOM 0 HG21 THR A 6 3.567 0.417 2.376 1.00 72.14 H new ATOM 0 HG22 THR A 6 4.078 2.070 1.961 1.00 72.14 H new ATOM 0 HG23 THR A 6 4.084 0.798 0.716 1.00 72.14 H new ATOM 82 N THR A 7 8.484 0.703 2.726 1.00 55.35 N ATOM 83 CA THR A 7 9.799 0.151 3.029 1.00 30.24 C ATOM 84 C THR A 7 9.938 -1.266 2.484 1.00 45.23 C ATOM 85 O THR A 7 11.012 -1.665 2.034 1.00 54.31 O ATOM 86 CB THR A 7 10.066 0.134 4.546 1.00 30.44 C ATOM 87 OG1 THR A 7 8.891 -0.292 5.245 1.00 10.40 O ATOM 88 CG2 THR A 7 10.484 1.511 5.037 1.00 31.42 C ATOM 0 H THR A 7 7.918 0.919 3.547 1.00 55.35 H new ATOM 0 HA THR A 7 10.532 0.797 2.546 1.00 30.24 H new ATOM 0 HB THR A 7 10.878 -0.566 4.742 1.00 30.44 H new ATOM 0 HG1 THR A 7 9.069 -0.302 6.209 1.00 10.40 H new ATOM 0 HG21 THR A 7 10.667 1.474 6.111 1.00 31.42 H new ATOM 0 HG22 THR A 7 11.395 1.819 4.524 1.00 31.42 H new ATOM 0 HG23 THR A 7 9.690 2.228 4.829 1.00 31.42 H new ATOM 96 N SER A 8 8.845 -2.022 2.526 1.00 60.05 N ATOM 97 CA SER A 8 8.847 -3.396 2.039 1.00 23.53 C ATOM 98 C SER A 8 8.424 -3.453 0.573 1.00 73.12 C ATOM 99 O SER A 8 8.382 -4.524 -0.031 1.00 11.01 O ATOM 100 CB SER A 8 7.910 -4.260 2.885 1.00 43.53 C ATOM 101 OG SER A 8 6.555 -4.020 2.553 1.00 35.42 O ATOM 0 H SER A 8 7.947 -1.706 2.892 1.00 60.05 H new ATOM 0 HA SER A 8 9.862 -3.784 2.122 1.00 23.53 H new ATOM 0 HB2 SER A 8 8.144 -5.313 2.731 1.00 43.53 H new ATOM 0 HB3 SER A 8 8.071 -4.049 3.942 1.00 43.53 H new ATOM 0 HG SER A 8 5.977 -4.586 3.107 1.00 35.42 H new ATOM 107 N GLY A 9 8.112 -2.291 0.008 1.00 52.42 N ATOM 108 CA GLY A 9 7.696 -2.230 -1.381 1.00 4.21 C ATOM 109 C GLY A 9 6.286 -1.699 -1.541 1.00 63.53 C ATOM 110 O GLY A 9 5.711 -1.115 -0.622 1.00 64.35 O ATOM 0 H GLY A 9 8.140 -1.391 0.487 1.00 52.42 H new ATOM 0 HA2 GLY A 9 8.386 -1.594 -1.936 1.00 4.21 H new ATOM 0 HA3 GLY A 9 7.758 -3.226 -1.820 1.00 4.21 H new ATOM 114 N PRO A 10 5.707 -1.899 -2.735 1.00 33.43 N ATOM 115 CA PRO A 10 4.347 -1.442 -3.040 1.00 4.32 C ATOM 116 C PRO A 10 3.286 -2.232 -2.283 1.00 55.12 C ATOM 117 O PRO A 10 3.123 -3.434 -2.493 1.00 10.01 O ATOM 118 CB PRO A 10 4.222 -1.688 -4.547 1.00 33.23 C ATOM 119 CG PRO A 10 5.189 -2.783 -4.834 1.00 3.53 C ATOM 120 CD PRO A 10 6.332 -2.589 -3.876 1.00 71.54 C ATOM 0 HA PRO A 10 4.190 -0.404 -2.748 1.00 4.32 H new ATOM 0 HB2 PRO A 10 3.206 -1.976 -4.818 1.00 33.23 H new ATOM 0 HB3 PRO A 10 4.461 -0.790 -5.116 1.00 33.23 H new ATOM 0 HG2 PRO A 10 4.725 -3.759 -4.695 1.00 3.53 H new ATOM 0 HG3 PRO A 10 5.534 -2.738 -5.867 1.00 3.53 H new ATOM 0 HD2 PRO A 10 6.773 -3.540 -3.578 1.00 71.54 H new ATOM 0 HD3 PRO A 10 7.130 -1.993 -4.318 1.00 71.54 H new ATOM 128 N ILE A 11 2.565 -1.548 -1.399 1.00 21.01 N ATOM 129 CA ILE A 11 1.519 -2.186 -0.610 1.00 21.33 C ATOM 130 C ILE A 11 0.140 -1.661 -0.999 1.00 65.14 C ATOM 131 O ILE A 11 -0.069 -0.452 -1.101 1.00 12.11 O ATOM 132 CB ILE A 11 1.734 -1.962 0.897 1.00 14.31 C ATOM 133 CG1 ILE A 11 3.106 -2.489 1.323 1.00 51.14 C ATOM 134 CG2 ILE A 11 0.630 -2.638 1.696 1.00 52.32 C ATOM 135 CD1 ILE A 11 3.287 -3.971 1.076 1.00 75.42 C ATOM 0 H ILE A 11 2.687 -0.553 -1.212 1.00 21.01 H new ATOM 0 HA ILE A 11 1.572 -3.254 -0.821 1.00 21.33 H new ATOM 0 HB ILE A 11 1.698 -0.891 1.098 1.00 14.31 H new ATOM 0 HG12 ILE A 11 3.880 -1.942 0.784 1.00 51.14 H new ATOM 0 HG13 ILE A 11 3.251 -2.285 2.384 1.00 51.14 H new ATOM 0 HG21 ILE A 11 0.796 -2.470 2.760 1.00 52.32 H new ATOM 0 HG22 ILE A 11 -0.335 -2.220 1.409 1.00 52.32 H new ATOM 0 HG23 ILE A 11 0.637 -3.709 1.492 1.00 52.32 H new ATOM 0 HD11 ILE A 11 4.282 -4.275 1.402 1.00 75.42 H new ATOM 0 HD12 ILE A 11 2.536 -4.528 1.636 1.00 75.42 H new ATOM 0 HD13 ILE A 11 3.174 -4.179 0.012 1.00 75.42 H new ATOM 147 N CYS A 12 -0.797 -2.578 -1.214 1.00 63.33 N ATOM 148 CA CYS A 12 -2.156 -2.209 -1.590 1.00 21.14 C ATOM 149 C CYS A 12 -3.096 -2.297 -0.391 1.00 61.14 C ATOM 150 O CYS A 12 -3.143 -3.313 0.302 1.00 5.40 O ATOM 151 CB CYS A 12 -2.660 -3.116 -2.714 1.00 34.31 C ATOM 152 SG CYS A 12 -2.307 -2.492 -4.389 1.00 2.42 S ATOM 0 H CYS A 12 -0.640 -3.583 -1.134 1.00 63.33 H new ATOM 0 HA CYS A 12 -2.141 -1.178 -1.942 1.00 21.14 H new ATOM 0 HB2 CYS A 12 -2.207 -4.101 -2.602 1.00 34.31 H new ATOM 0 HB3 CYS A 12 -3.737 -3.246 -2.606 1.00 34.31 H new ATOM 157 N LEU A 13 -3.841 -1.223 -0.152 1.00 12.11 N ATOM 158 CA LEU A 13 -4.780 -1.179 0.965 1.00 63.55 C ATOM 159 C LEU A 13 -6.218 -1.077 0.463 1.00 43.21 C ATOM 160 O LEU A 13 -6.487 -0.436 -0.554 1.00 55.43 O ATOM 161 CB LEU A 13 -4.462 0.008 1.877 1.00 62.21 C ATOM 162 CG LEU A 13 -3.571 -0.293 3.083 1.00 23.13 C ATOM 163 CD1 LEU A 13 -3.299 0.975 3.875 1.00 63.31 C ATOM 164 CD2 LEU A 13 -4.213 -1.351 3.969 1.00 44.13 C ATOM 0 H LEU A 13 -3.814 -0.373 -0.715 1.00 12.11 H new ATOM 0 HA LEU A 13 -4.676 -2.104 1.532 1.00 63.55 H new ATOM 0 HB2 LEU A 13 -3.981 0.782 1.279 1.00 62.21 H new ATOM 0 HB3 LEU A 13 -5.402 0.424 2.240 1.00 62.21 H new ATOM 0 HG LEU A 13 -2.619 -0.681 2.720 1.00 23.13 H new ATOM 0 HD11 LEU A 13 -2.664 0.741 4.729 1.00 63.31 H new ATOM 0 HD12 LEU A 13 -2.796 1.702 3.237 1.00 63.31 H new ATOM 0 HD13 LEU A 13 -4.242 1.393 4.228 1.00 63.31 H new ATOM 0 HD21 LEU A 13 -3.565 -1.553 4.822 1.00 44.13 H new ATOM 0 HD22 LEU A 13 -5.179 -0.991 4.324 1.00 44.13 H new ATOM 0 HD23 LEU A 13 -4.355 -2.268 3.397 1.00 44.13 H new ATOM 176 N ARG A 14 -7.136 -1.712 1.183 1.00 11.01 N ATOM 177 CA ARG A 14 -8.546 -1.693 0.812 1.00 44.24 C ATOM 178 C ARG A 14 -9.294 -0.602 1.572 1.00 15.31 C ATOM 179 O ARG A 14 -10.497 -0.710 1.808 1.00 35.05 O ATOM 180 CB ARG A 14 -9.187 -3.055 1.089 1.00 64.22 C ATOM 181 CG ARG A 14 -8.519 -4.204 0.351 1.00 72.05 C ATOM 182 CD ARG A 14 -8.478 -3.955 -1.148 1.00 12.04 C ATOM 183 NE ARG A 14 -9.818 -3.856 -1.723 1.00 15.40 N ATOM 184 CZ ARG A 14 -10.052 -3.520 -2.985 1.00 22.32 C ATOM 185 NH1 ARG A 14 -9.044 -3.252 -3.802 1.00 42.33 N ATOM 186 NH2 ARG A 14 -11.299 -3.451 -3.435 1.00 32.25 N ATOM 0 H ARG A 14 -6.929 -2.246 2.027 1.00 11.01 H new ATOM 0 HA ARG A 14 -8.612 -1.478 -0.255 1.00 44.24 H new ATOM 0 HB2 ARG A 14 -9.151 -3.253 2.160 1.00 64.22 H new ATOM 0 HB3 ARG A 14 -10.239 -3.016 0.807 1.00 64.22 H new ATOM 0 HG2 ARG A 14 -7.504 -4.338 0.726 1.00 72.05 H new ATOM 0 HG3 ARG A 14 -9.058 -5.130 0.552 1.00 72.05 H new ATOM 0 HD2 ARG A 14 -7.929 -3.035 -1.348 1.00 12.04 H new ATOM 0 HD3 ARG A 14 -7.933 -4.764 -1.635 1.00 12.04 H new ATOM 0 HE ARG A 14 -10.617 -4.056 -1.121 1.00 15.40 H new ATOM 0 HH11 ARG A 14 -8.084 -3.304 -3.461 1.00 42.33 H new ATOM 0 HH12 ARG A 14 -9.228 -2.994 -4.772 1.00 42.33 H new ATOM 0 HH21 ARG A 14 -12.079 -3.656 -2.810 1.00 32.25 H new ATOM 0 HH22 ARG A 14 -11.477 -3.193 -4.405 1.00 32.25 H new ATOM 200 N ASP A 15 -8.572 0.446 1.954 1.00 31.01 N ATOM 201 CA ASP A 15 -9.168 1.557 2.689 1.00 3.41 C ATOM 202 C ASP A 15 -8.550 2.884 2.260 1.00 23.44 C ATOM 203 O ASP A 15 -9.244 3.895 2.144 1.00 34.35 O ATOM 204 CB ASP A 15 -8.985 1.357 4.194 1.00 41.22 C ATOM 205 CG ASP A 15 -9.613 2.472 5.007 1.00 63.51 C ATOM 206 OD1 ASP A 15 -10.688 2.964 4.605 1.00 34.13 O ATOM 207 OD2 ASP A 15 -9.029 2.854 6.043 1.00 2.22 O ATOM 0 H ASP A 15 -7.575 0.550 1.767 1.00 31.01 H new ATOM 0 HA ASP A 15 -10.234 1.582 2.461 1.00 3.41 H new ATOM 0 HB2 ASP A 15 -9.426 0.405 4.487 1.00 41.22 H new ATOM 0 HB3 ASP A 15 -7.921 1.299 4.423 1.00 41.22 H new TER 212 ASP A 15