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 -86:sc= 1.28 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0.0567 USER MOD Single : A 1 GLY N :NH3+ -165:sc= -0.0319 (180deg=-0.0672) USER MOD Single : A 2 HIS : no HD1:sc= -0.0961 X(o=-0.096,f=-0.19) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00716 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.143 2.979 2.218 1.00 2.54 N ATOM 2 CA GLY A 1 -6.376 4.035 1.583 1.00 31.24 C ATOM 3 C GLY A 1 -6.209 3.816 0.092 1.00 15.44 C ATOM 4 O GLY A 1 -7.113 4.107 -0.690 1.00 64.12 O ATOM 0 H3 GLY A 1 -7.446 3.290 3.163 1.00 2.54 H new ATOM 0 HA2 GLY A 1 -6.871 4.991 1.753 1.00 31.24 H new ATOM 0 HA3 GLY A 1 -5.393 4.097 2.050 1.00 31.24 H new ATOM 8 N HIS A 2 -5.049 3.299 -0.301 1.00 41.02 N ATOM 9 CA HIS A 2 -4.766 3.042 -1.708 1.00 24.24 C ATOM 10 C HIS A 2 -3.483 2.230 -1.865 1.00 63.12 C ATOM 11 O HIS A 2 -2.971 1.666 -0.897 1.00 23.11 O ATOM 12 CB HIS A 2 -4.647 4.358 -2.477 1.00 50.44 C ATOM 13 CG HIS A 2 -5.350 4.346 -3.799 1.00 12.21 C ATOM 14 ND1 HIS A 2 -4.704 4.575 -4.996 1.00 73.51 N ATOM 15 CD2 HIS A 2 -6.649 4.128 -4.109 1.00 70.25 C ATOM 16 CE1 HIS A 2 -5.577 4.501 -5.985 1.00 25.22 C ATOM 17 NE2 HIS A 2 -6.765 4.231 -5.473 1.00 44.01 N ATOM 0 H HIS A 2 -4.291 3.050 0.334 1.00 41.02 H new ATOM 0 HA HIS A 2 -5.594 2.464 -2.119 1.00 24.24 H new ATOM 0 HB2 HIS A 2 -5.054 5.164 -1.866 1.00 50.44 H new ATOM 0 HB3 HIS A 2 -3.592 4.581 -2.638 1.00 50.44 H new ATOM 0 HD2 HIS A 2 -7.446 3.913 -3.413 1.00 70.25 H new ATOM 0 HE1 HIS A 2 -5.357 4.638 -7.033 1.00 25.22 H new ATOM 0 HE2 HIS A 2 -7.628 4.118 -6.005 1.00 44.01 H new ATOM 25 N CYS A 3 -2.970 2.174 -3.089 1.00 42.42 N ATOM 26 CA CYS A 3 -1.748 1.431 -3.374 1.00 0.52 C ATOM 27 C CYS A 3 -0.552 2.372 -3.486 1.00 61.31 C ATOM 28 O CYS A 3 -0.423 3.115 -4.460 1.00 32.34 O ATOM 29 CB CYS A 3 -1.903 0.629 -4.667 1.00 70.42 C ATOM 30 SG CYS A 3 -3.382 -0.434 -4.711 1.00 34.02 S ATOM 0 H CYS A 3 -3.382 2.635 -3.901 1.00 42.42 H new ATOM 0 HA CYS A 3 -1.570 0.743 -2.547 1.00 0.52 H new ATOM 0 HB2 CYS A 3 -1.941 1.321 -5.509 1.00 70.42 H new ATOM 0 HB3 CYS A 3 -1.018 0.008 -4.805 1.00 70.42 H new ATOM 35 N ILE A 4 0.319 2.336 -2.483 1.00 23.13 N ATOM 36 CA ILE A 4 1.504 3.184 -2.471 1.00 1.43 C ATOM 37 C ILE A 4 2.735 2.401 -2.026 1.00 64.02 C ATOM 38 O ILE A 4 2.638 1.351 -1.392 1.00 22.12 O ATOM 39 CB ILE A 4 1.318 4.398 -1.541 1.00 32.34 C ATOM 40 CG1 ILE A 4 0.439 4.022 -0.346 1.00 20.41 C ATOM 41 CG2 ILE A 4 0.710 5.563 -2.306 1.00 64.44 C ATOM 42 CD1 ILE A 4 0.992 2.879 0.476 1.00 44.33 C ATOM 0 H ILE A 4 0.226 1.729 -1.669 1.00 23.13 H new ATOM 0 HA ILE A 4 1.650 3.537 -3.492 1.00 1.43 H new ATOM 0 HB ILE A 4 2.295 4.704 -1.168 1.00 32.34 H new ATOM 0 HG12 ILE A 4 0.319 4.895 0.295 1.00 20.41 H new ATOM 0 HG13 ILE A 4 -0.554 3.752 -0.706 1.00 20.41 H new ATOM 0 HG21 ILE A 4 0.585 6.413 -1.635 1.00 64.44 H new ATOM 0 HG22 ILE A 4 1.370 5.843 -3.127 1.00 64.44 H new ATOM 0 HG23 ILE A 4 -0.261 5.269 -2.705 1.00 64.44 H new ATOM 0 HD11 ILE A 4 0.317 2.668 1.305 1.00 44.33 H new ATOM 0 HD12 ILE A 4 1.086 1.992 -0.151 1.00 44.33 H new ATOM 0 HD13 ILE A 4 1.972 3.153 0.866 1.00 44.33 H new ATOM 54 N PRO A 5 3.923 2.925 -2.365 1.00 32.30 N ATOM 55 CA PRO A 5 5.197 2.293 -2.009 1.00 62.41 C ATOM 56 C PRO A 5 5.481 2.365 -0.513 1.00 54.13 C ATOM 57 O PRO A 5 5.046 3.293 0.169 1.00 35.22 O ATOM 58 CB PRO A 5 6.229 3.111 -2.789 1.00 64.20 C ATOM 59 CG PRO A 5 5.587 4.442 -2.986 1.00 5.23 C ATOM 60 CD PRO A 5 4.113 4.175 -3.121 1.00 11.21 C ATOM 0 HA PRO A 5 5.206 1.230 -2.249 1.00 62.41 H new ATOM 0 HB2 PRO A 5 7.164 3.200 -2.235 1.00 64.20 H new ATOM 0 HB3 PRO A 5 6.467 2.641 -3.743 1.00 64.20 H new ATOM 0 HG2 PRO A 5 5.788 5.101 -2.142 1.00 5.23 H new ATOM 0 HG3 PRO A 5 5.977 4.936 -3.876 1.00 5.23 H new ATOM 0 HD2 PRO A 5 3.517 4.989 -2.708 1.00 11.21 H new ATOM 0 HD3 PRO A 5 3.819 4.062 -4.164 1.00 11.21 H new ATOM 68 N THR A 6 6.215 1.379 -0.007 1.00 13.22 N ATOM 69 CA THR A 6 6.557 1.330 1.410 1.00 24.35 C ATOM 70 C THR A 6 7.965 0.782 1.616 1.00 31.14 C ATOM 71 O THR A 6 8.641 0.403 0.661 1.00 44.51 O ATOM 72 CB THR A 6 5.559 0.461 2.199 1.00 64.53 C ATOM 73 OG1 THR A 6 5.849 -0.926 1.996 1.00 1.43 O ATOM 74 CG2 THR A 6 4.129 0.753 1.769 1.00 45.20 C ATOM 0 H THR A 6 6.584 0.603 -0.557 1.00 13.22 H new ATOM 0 HA THR A 6 6.510 2.353 1.783 1.00 24.35 H new ATOM 0 HB THR A 6 5.660 0.702 3.257 1.00 64.53 H new ATOM 0 HG1 THR A 6 5.402 -1.238 1.182 1.00 1.43 H new ATOM 0 HG21 THR A 6 3.443 0.128 2.340 1.00 45.20 H new ATOM 0 HG22 THR A 6 3.901 1.803 1.952 1.00 45.20 H new ATOM 0 HG23 THR A 6 4.017 0.538 0.706 1.00 45.20 H new ATOM 82 N THR A 7 8.400 0.741 2.872 1.00 11.34 N ATOM 83 CA THR A 7 9.727 0.239 3.204 1.00 71.24 C ATOM 84 C THR A 7 9.952 -1.152 2.621 1.00 72.43 C ATOM 85 O THR A 7 11.064 -1.495 2.221 1.00 21.41 O ATOM 86 CB THR A 7 9.941 0.185 4.729 1.00 44.55 C ATOM 87 OG1 THR A 7 8.732 -0.219 5.380 1.00 3.23 O ATOM 88 CG2 THR A 7 10.382 1.540 5.262 1.00 73.21 C ATOM 0 H THR A 7 7.852 1.049 3.675 1.00 11.34 H new ATOM 0 HA THR A 7 10.445 0.933 2.767 1.00 71.24 H new ATOM 0 HB THR A 7 10.725 -0.543 4.938 1.00 44.55 H new ATOM 0 HG1 THR A 7 8.877 -0.252 6.349 1.00 3.23 H new ATOM 0 HG21 THR A 7 10.527 1.477 6.341 1.00 73.21 H new ATOM 0 HG22 THR A 7 11.319 1.831 4.786 1.00 73.21 H new ATOM 0 HG23 THR A 7 9.617 2.284 5.041 1.00 73.21 H new ATOM 96 N SER A 8 8.888 -1.948 2.577 1.00 42.00 N ATOM 97 CA SER A 8 8.970 -3.303 2.045 1.00 64.11 C ATOM 98 C SER A 8 8.634 -3.324 0.556 1.00 11.41 C ATOM 99 O SER A 8 9.052 -4.222 -0.173 1.00 44.32 O ATOM 100 CB SER A 8 8.021 -4.231 2.806 1.00 41.43 C ATOM 101 OG SER A 8 6.831 -3.555 3.171 1.00 43.05 O ATOM 0 H SER A 8 7.960 -1.678 2.903 1.00 42.00 H new ATOM 0 HA SER A 8 9.993 -3.656 2.174 1.00 64.11 H new ATOM 0 HB2 SER A 8 7.777 -5.094 2.187 1.00 41.43 H new ATOM 0 HB3 SER A 8 8.517 -4.610 3.700 1.00 41.43 H new ATOM 0 HG SER A 8 6.241 -4.170 3.654 1.00 43.05 H new ATOM 107 N GLY A 9 7.876 -2.326 0.113 1.00 75.02 N ATOM 108 CA GLY A 9 7.496 -2.248 -1.285 1.00 63.12 C ATOM 109 C GLY A 9 6.090 -1.712 -1.475 1.00 44.30 C ATOM 110 O GLY A 9 5.467 -1.202 -0.544 1.00 2.32 O ATOM 0 H GLY A 9 7.518 -1.570 0.697 1.00 75.02 H new ATOM 0 HA2 GLY A 9 8.201 -1.607 -1.815 1.00 63.12 H new ATOM 0 HA3 GLY A 9 7.567 -3.239 -1.734 1.00 63.12 H new ATOM 114 N PRO A 10 5.572 -1.824 -2.706 1.00 23.24 N ATOM 115 CA PRO A 10 4.226 -1.352 -3.044 1.00 63.52 C ATOM 116 C PRO A 10 3.135 -2.200 -2.402 1.00 14.53 C ATOM 117 O PRO A 10 2.992 -3.383 -2.713 1.00 52.50 O ATOM 118 CB PRO A 10 4.177 -1.482 -4.570 1.00 54.11 C ATOM 119 CG PRO A 10 5.167 -2.548 -4.890 1.00 24.42 C ATOM 120 CD PRO A 10 6.259 -2.421 -3.864 1.00 70.14 C ATOM 0 HA PRO A 10 4.047 -0.339 -2.682 1.00 63.52 H new ATOM 0 HB2 PRO A 10 3.178 -1.753 -4.913 1.00 54.11 H new ATOM 0 HB3 PRO A 10 4.436 -0.542 -5.056 1.00 54.11 H new ATOM 0 HG2 PRO A 10 4.705 -3.535 -4.848 1.00 24.42 H new ATOM 0 HG3 PRO A 10 5.562 -2.423 -5.898 1.00 24.42 H new ATOM 0 HD2 PRO A 10 6.694 -3.390 -3.618 1.00 70.14 H new ATOM 0 HD3 PRO A 10 7.072 -1.788 -4.219 1.00 70.14 H new ATOM 128 N ILE A 11 2.367 -1.590 -1.505 1.00 44.44 N ATOM 129 CA ILE A 11 1.288 -2.291 -0.821 1.00 41.43 C ATOM 130 C ILE A 11 -0.069 -1.695 -1.180 1.00 30.21 C ATOM 131 O ILE A 11 -0.256 -0.479 -1.139 1.00 24.30 O ATOM 132 CB ILE A 11 1.468 -2.243 0.708 1.00 13.33 C ATOM 133 CG1 ILE A 11 2.868 -2.725 1.094 1.00 1.41 C ATOM 134 CG2 ILE A 11 0.405 -3.089 1.393 1.00 20.41 C ATOM 135 CD1 ILE A 11 3.147 -2.643 2.579 1.00 42.24 C ATOM 0 H ILE A 11 2.472 -0.612 -1.235 1.00 44.44 H new ATOM 0 HA ILE A 11 1.325 -3.329 -1.152 1.00 41.43 H new ATOM 0 HB ILE A 11 1.354 -1.211 1.040 1.00 13.33 H new ATOM 0 HG12 ILE A 11 2.992 -3.757 0.766 1.00 1.41 H new ATOM 0 HG13 ILE A 11 3.609 -2.130 0.560 1.00 1.41 H new ATOM 0 HG21 ILE A 11 0.545 -3.045 2.473 1.00 20.41 H new ATOM 0 HG22 ILE A 11 -0.584 -2.706 1.140 1.00 20.41 H new ATOM 0 HG23 ILE A 11 0.491 -4.123 1.058 1.00 20.41 H new ATOM 0 HD11 ILE A 11 4.157 -3.001 2.780 1.00 42.24 H new ATOM 0 HD12 ILE A 11 3.056 -1.608 2.910 1.00 42.24 H new ATOM 0 HD13 ILE A 11 2.429 -3.261 3.119 1.00 42.24 H new ATOM 147 N CYS A 12 -1.014 -2.561 -1.532 1.00 53.42 N ATOM 148 CA CYS A 12 -2.355 -2.123 -1.897 1.00 74.33 C ATOM 149 C CYS A 12 -3.293 -2.181 -0.695 1.00 14.41 C ATOM 150 O CYS A 12 -3.774 -3.251 -0.320 1.00 53.33 O ATOM 151 CB CYS A 12 -2.906 -2.990 -3.031 1.00 74.32 C ATOM 152 SG CYS A 12 -2.528 -2.363 -4.698 1.00 63.43 S ATOM 0 H CYS A 12 -0.875 -3.571 -1.572 1.00 53.42 H new ATOM 0 HA CYS A 12 -2.293 -1.089 -2.236 1.00 74.33 H new ATOM 0 HB2 CYS A 12 -2.501 -3.997 -2.933 1.00 74.32 H new ATOM 0 HB3 CYS A 12 -3.988 -3.069 -2.921 1.00 74.32 H new ATOM 157 N LEU A 13 -3.550 -1.024 -0.096 1.00 53.13 N ATOM 158 CA LEU A 13 -4.431 -0.942 1.064 1.00 73.11 C ATOM 159 C LEU A 13 -5.895 -0.993 0.641 1.00 33.31 C ATOM 160 O LEU A 13 -6.284 -0.387 -0.357 1.00 32.51 O ATOM 161 CB LEU A 13 -4.159 0.345 1.846 1.00 74.33 C ATOM 162 CG LEU A 13 -3.025 0.282 2.870 1.00 20.14 C ATOM 163 CD1 LEU A 13 -3.456 -0.509 4.096 1.00 25.12 C ATOM 164 CD2 LEU A 13 -1.779 -0.331 2.249 1.00 3.03 C ATOM 0 H LEU A 13 -3.161 -0.129 -0.394 1.00 53.13 H new ATOM 0 HA LEU A 13 -4.227 -1.800 1.705 1.00 73.11 H new ATOM 0 HB2 LEU A 13 -3.934 1.139 1.133 1.00 74.33 H new ATOM 0 HB3 LEU A 13 -5.074 0.632 2.364 1.00 74.33 H new ATOM 0 HG LEU A 13 -2.788 1.299 3.184 1.00 20.14 H new ATOM 0 HD11 LEU A 13 -2.636 -0.543 4.814 1.00 25.12 H new ATOM 0 HD12 LEU A 13 -4.320 -0.028 4.554 1.00 25.12 H new ATOM 0 HD13 LEU A 13 -3.721 -1.524 3.800 1.00 25.12 H new ATOM 0 HD21 LEU A 13 -0.982 -0.368 2.992 1.00 3.03 H new ATOM 0 HD22 LEU A 13 -2.003 -1.341 1.906 1.00 3.03 H new ATOM 0 HD23 LEU A 13 -1.458 0.276 1.403 1.00 3.03 H new ATOM 176 N ARG A 14 -6.702 -1.719 1.407 1.00 34.30 N ATOM 177 CA ARG A 14 -8.125 -1.849 1.112 1.00 42.14 C ATOM 178 C ARG A 14 -8.935 -0.800 1.868 1.00 50.41 C ATOM 179 O ARG A 14 -10.008 -1.093 2.397 1.00 41.52 O ATOM 180 CB ARG A 14 -8.617 -3.251 1.476 1.00 75.25 C ATOM 181 CG ARG A 14 -7.860 -4.365 0.773 1.00 65.53 C ATOM 182 CD ARG A 14 -7.846 -4.162 -0.735 1.00 71.24 C ATOM 183 NE ARG A 14 -7.211 -5.278 -1.431 1.00 52.02 N ATOM 184 CZ ARG A 14 -7.806 -6.445 -1.645 1.00 32.41 C ATOM 185 NH1 ARG A 14 -9.045 -6.649 -1.220 1.00 33.55 N ATOM 186 NH2 ARG A 14 -7.163 -7.412 -2.287 1.00 1.33 N ATOM 0 H ARG A 14 -6.395 -2.227 2.237 1.00 34.30 H new ATOM 0 HA ARG A 14 -8.265 -1.689 0.043 1.00 42.14 H new ATOM 0 HB2 ARG A 14 -8.530 -3.389 2.554 1.00 75.25 H new ATOM 0 HB3 ARG A 14 -9.676 -3.331 1.229 1.00 75.25 H new ATOM 0 HG2 ARG A 14 -6.836 -4.403 1.146 1.00 65.53 H new ATOM 0 HG3 ARG A 14 -8.321 -5.324 1.008 1.00 65.53 H new ATOM 0 HD2 ARG A 14 -8.868 -4.045 -1.095 1.00 71.24 H new ATOM 0 HD3 ARG A 14 -7.317 -3.239 -0.972 1.00 71.24 H new ATOM 0 HE ARG A 14 -6.258 -5.154 -1.771 1.00 52.02 H new ATOM 0 HH11 ARG A 14 -9.544 -5.908 -0.727 1.00 33.55 H new ATOM 0 HH12 ARG A 14 -9.500 -7.547 -1.386 1.00 33.55 H new ATOM 0 HH21 ARG A 14 -6.210 -7.259 -2.617 1.00 1.33 H new ATOM 0 HH22 ARG A 14 -7.622 -8.308 -2.451 1.00 1.33 H new ATOM 200 N ASP A 15 -8.414 0.421 1.916 1.00 10.24 N ATOM 201 CA ASP A 15 -9.089 1.514 2.608 1.00 44.42 C ATOM 202 C ASP A 15 -8.480 2.858 2.222 1.00 73.53 C ATOM 203 O ASP A 15 -9.193 3.852 2.068 1.00 1.40 O ATOM 204 CB ASP A 15 -9.004 1.316 4.122 1.00 43.12 C ATOM 205 CG ASP A 15 -10.125 2.021 4.861 1.00 45.35 C ATOM 206 OD1 ASP A 15 -10.088 3.267 4.944 1.00 20.51 O ATOM 207 OD2 ASP A 15 -11.037 1.327 5.357 1.00 61.13 O ATOM 0 H ASP A 15 -7.527 0.679 1.484 1.00 10.24 H new ATOM 0 HA ASP A 15 -10.137 1.511 2.308 1.00 44.42 H new ATOM 0 HB2 ASP A 15 -9.037 0.250 4.349 1.00 43.12 H new ATOM 0 HB3 ASP A 15 -8.045 1.689 4.481 1.00 43.12 H new TER 212 ASP A 15