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 -87:sc= 1.37 USER MOD Set 1.2: A 8 SER OG : rot -46:sc= 0.0135 USER MOD Single : A 1 GLY N :NH3+ 154:sc= -0.0247 (180deg=-0.117) USER MOD Single : A 2 HIS : no HD1:sc= -0.309 X(o=-0.31,f=-0.038) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.156 2.944 2.342 1.00 3.33 N ATOM 2 CA GLY A 1 -6.327 3.967 1.733 1.00 24.33 C ATOM 3 C GLY A 1 -6.159 3.763 0.240 1.00 64.43 C ATOM 4 O GLY A 1 -7.062 4.066 -0.541 1.00 51.13 O ATOM 0 H3 GLY A 1 -6.903 2.844 3.346 1.00 3.33 H new ATOM 0 HA2 GLY A 1 -6.770 4.946 1.915 1.00 24.33 H new ATOM 0 HA3 GLY A 1 -5.347 3.967 2.209 1.00 24.33 H new ATOM 8 N HIS A 2 -4.999 3.251 -0.159 1.00 62.31 N ATOM 9 CA HIS A 2 -4.715 3.008 -1.569 1.00 32.13 C ATOM 10 C HIS A 2 -3.434 2.195 -1.733 1.00 73.22 C ATOM 11 O HIS A 2 -2.908 1.644 -0.766 1.00 61.51 O ATOM 12 CB HIS A 2 -4.592 4.334 -2.322 1.00 50.40 C ATOM 13 CG HIS A 2 -5.354 4.363 -3.610 1.00 61.31 C ATOM 14 ND1 HIS A 2 -5.837 5.526 -4.172 1.00 63.30 N ATOM 15 CD2 HIS A 2 -5.714 3.364 -4.449 1.00 22.33 C ATOM 16 CE1 HIS A 2 -6.463 5.241 -5.300 1.00 0.43 C ATOM 17 NE2 HIS A 2 -6.402 3.935 -5.491 1.00 63.33 N ATOM 0 H HIS A 2 -4.241 2.996 0.474 1.00 62.31 H new ATOM 0 HA HIS A 2 -5.543 2.436 -1.988 1.00 32.13 H new ATOM 0 HB2 HIS A 2 -4.947 5.141 -1.681 1.00 50.40 H new ATOM 0 HB3 HIS A 2 -3.540 4.530 -2.527 1.00 50.40 H new ATOM 0 HD2 HIS A 2 -5.500 2.313 -4.322 1.00 22.33 H new ATOM 0 HE1 HIS A 2 -6.943 5.954 -5.954 1.00 0.43 H new ATOM 0 HE2 HIS A 2 -6.801 3.433 -6.284 1.00 63.33 H new ATOM 25 N CYS A 3 -2.938 2.125 -2.964 1.00 53.34 N ATOM 26 CA CYS A 3 -1.720 1.380 -3.256 1.00 51.42 C ATOM 27 C CYS A 3 -0.528 2.321 -3.408 1.00 14.32 C ATOM 28 O CYS A 3 -0.419 3.046 -4.398 1.00 13.20 O ATOM 29 CB CYS A 3 -1.896 0.552 -4.530 1.00 64.42 C ATOM 30 SG CYS A 3 -3.356 -0.537 -4.514 1.00 51.21 S ATOM 0 H CYS A 3 -3.361 2.576 -3.775 1.00 53.34 H new ATOM 0 HA CYS A 3 -1.526 0.709 -2.419 1.00 51.42 H new ATOM 0 HB2 CYS A 3 -1.969 1.228 -5.382 1.00 64.42 H new ATOM 0 HB3 CYS A 3 -1.004 -0.056 -4.681 1.00 64.42 H new ATOM 35 N ILE A 4 0.362 2.304 -2.421 1.00 74.33 N ATOM 36 CA ILE A 4 1.544 3.155 -2.446 1.00 42.44 C ATOM 37 C ILE A 4 2.787 2.382 -2.017 1.00 31.12 C ATOM 38 O ILE A 4 2.706 1.340 -1.366 1.00 22.12 O ATOM 39 CB ILE A 4 1.376 4.382 -1.530 1.00 71.30 C ATOM 40 CG1 ILE A 4 0.525 4.022 -0.311 1.00 32.24 C ATOM 41 CG2 ILE A 4 0.749 5.535 -2.299 1.00 71.00 C ATOM 42 CD1 ILE A 4 1.098 2.892 0.515 1.00 43.21 C ATOM 0 H ILE A 4 0.286 1.710 -1.595 1.00 74.33 H new ATOM 0 HA ILE A 4 1.666 3.494 -3.475 1.00 42.44 H new ATOM 0 HB ILE A 4 2.360 4.696 -1.183 1.00 71.30 H new ATOM 0 HG12 ILE A 4 0.418 4.904 0.320 1.00 32.24 H new ATOM 0 HG13 ILE A 4 -0.475 3.746 -0.645 1.00 32.24 H new ATOM 0 HG21 ILE A 4 0.637 6.395 -1.638 1.00 71.00 H new ATOM 0 HG22 ILE A 4 1.390 5.804 -3.138 1.00 71.00 H new ATOM 0 HG23 ILE A 4 -0.230 5.234 -2.672 1.00 71.00 H new ATOM 0 HD11 ILE A 4 0.442 2.692 1.362 1.00 43.21 H new ATOM 0 HD12 ILE A 4 1.179 1.996 -0.101 1.00 43.21 H new ATOM 0 HD13 ILE A 4 2.086 3.173 0.880 1.00 43.21 H new ATOM 54 N PRO A 5 3.966 2.903 -2.389 1.00 10.33 N ATOM 55 CA PRO A 5 5.249 2.279 -2.052 1.00 54.33 C ATOM 56 C PRO A 5 5.565 2.373 -0.562 1.00 2.23 C ATOM 57 O PRO A 5 5.138 3.306 0.117 1.00 33.53 O ATOM 58 CB PRO A 5 6.262 3.088 -2.865 1.00 72.41 C ATOM 59 CG PRO A 5 5.613 4.414 -3.067 1.00 2.03 C ATOM 60 CD PRO A 5 4.137 4.141 -3.166 1.00 54.14 C ATOM 0 HA PRO A 5 5.255 1.213 -2.278 1.00 54.33 H new ATOM 0 HB2 PRO A 5 7.208 3.187 -2.333 1.00 72.41 H new ATOM 0 HB3 PRO A 5 6.481 2.605 -3.817 1.00 72.41 H new ATOM 0 HG2 PRO A 5 5.831 5.086 -2.237 1.00 2.03 H new ATOM 0 HG3 PRO A 5 5.983 4.896 -3.972 1.00 2.03 H new ATOM 0 HD2 PRO A 5 3.548 4.960 -2.752 1.00 54.14 H new ATOM 0 HD3 PRO A 5 3.821 4.013 -4.201 1.00 54.14 H new ATOM 68 N THR A 6 6.319 1.399 -0.060 1.00 73.12 N ATOM 69 CA THR A 6 6.692 1.372 1.349 1.00 51.34 C ATOM 70 C THR A 6 8.107 0.834 1.532 1.00 60.33 C ATOM 71 O THR A 6 8.768 0.452 0.566 1.00 3.23 O ATOM 72 CB THR A 6 5.717 0.510 2.172 1.00 23.44 C ATOM 73 OG1 THR A 6 6.010 -0.879 1.981 1.00 20.05 O ATOM 74 CG2 THR A 6 4.276 0.790 1.770 1.00 1.44 C ATOM 0 H THR A 6 6.683 0.619 -0.608 1.00 73.12 H new ATOM 0 HA THR A 6 6.647 2.400 1.708 1.00 51.34 H new ATOM 0 HB THR A 6 5.840 0.765 3.225 1.00 23.44 H new ATOM 0 HG1 THR A 6 5.535 -1.208 1.189 1.00 20.05 H new ATOM 0 HG21 THR A 6 3.605 0.170 2.365 1.00 1.44 H new ATOM 0 HG22 THR A 6 4.047 1.841 1.944 1.00 1.44 H new ATOM 0 HG23 THR A 6 4.142 0.560 0.713 1.00 1.44 H new ATOM 82 N THR A 7 8.567 0.806 2.780 1.00 45.31 N ATOM 83 CA THR A 7 9.904 0.315 3.089 1.00 40.01 C ATOM 84 C THR A 7 10.122 -1.082 2.521 1.00 41.23 C ATOM 85 O THR A 7 11.227 -1.427 2.101 1.00 64.44 O ATOM 86 CB THR A 7 10.152 0.283 4.610 1.00 65.25 C ATOM 87 OG1 THR A 7 9.379 -0.761 5.211 1.00 5.31 O ATOM 88 CG2 THR A 7 9.791 1.618 5.244 1.00 35.22 C ATOM 0 H THR A 7 8.033 1.117 3.592 1.00 45.31 H new ATOM 0 HA THR A 7 10.609 1.006 2.627 1.00 40.01 H new ATOM 0 HB THR A 7 11.212 0.092 4.780 1.00 65.25 H new ATOM 0 HG1 THR A 7 9.544 -0.775 6.177 1.00 5.31 H new ATOM 0 HG21 THR A 7 9.974 1.572 6.318 1.00 35.22 H new ATOM 0 HG22 THR A 7 10.402 2.406 4.805 1.00 35.22 H new ATOM 0 HG23 THR A 7 8.738 1.833 5.064 1.00 35.22 H new ATOM 96 N SER A 8 9.063 -1.884 2.511 1.00 72.30 N ATOM 97 CA SER A 8 9.139 -3.246 1.997 1.00 4.31 C ATOM 98 C SER A 8 8.770 -3.290 0.517 1.00 2.32 C ATOM 99 O SER A 8 9.169 -4.201 -0.207 1.00 65.21 O ATOM 100 CB SER A 8 8.212 -4.168 2.792 1.00 72.43 C ATOM 101 OG SER A 8 6.875 -4.062 2.335 1.00 74.11 O ATOM 0 H SER A 8 8.141 -1.614 2.853 1.00 72.30 H new ATOM 0 HA SER A 8 10.167 -3.592 2.109 1.00 4.31 H new ATOM 0 HB2 SER A 8 8.551 -5.200 2.698 1.00 72.43 H new ATOM 0 HB3 SER A 8 8.259 -3.912 3.850 1.00 72.43 H new ATOM 0 HG SER A 8 6.637 -3.116 2.238 1.00 74.11 H new ATOM 107 N GLY A 9 8.006 -2.296 0.074 1.00 15.23 N ATOM 108 CA GLY A 9 7.595 -2.239 -1.317 1.00 71.23 C ATOM 109 C GLY A 9 6.183 -1.714 -1.483 1.00 52.12 C ATOM 110 O GLY A 9 5.579 -1.190 -0.547 1.00 22.14 O ATOM 0 H GLY A 9 7.664 -1.529 0.653 1.00 15.23 H new ATOM 0 HA2 GLY A 9 8.284 -1.601 -1.870 1.00 71.23 H new ATOM 0 HA3 GLY A 9 7.663 -3.235 -1.754 1.00 71.23 H new ATOM 114 N PRO A 10 5.637 -1.850 -2.701 1.00 75.03 N ATOM 115 CA PRO A 10 4.281 -1.389 -3.016 1.00 51.51 C ATOM 116 C PRO A 10 3.209 -2.232 -2.333 1.00 1.01 C ATOM 117 O PRO A 10 3.066 -3.421 -2.620 1.00 12.45 O ATOM 118 CB PRO A 10 4.197 -1.547 -4.536 1.00 71.02 C ATOM 119 CG PRO A 10 5.186 -2.613 -4.862 1.00 35.22 C ATOM 120 CD PRO A 10 6.301 -2.463 -3.863 1.00 32.34 C ATOM 0 HA PRO A 10 4.106 -0.371 -2.669 1.00 51.51 H new ATOM 0 HB2 PRO A 10 3.192 -1.830 -4.850 1.00 71.02 H new ATOM 0 HB3 PRO A 10 4.439 -0.614 -5.045 1.00 71.02 H new ATOM 0 HG2 PRO A 10 4.731 -3.601 -4.794 1.00 35.22 H new ATOM 0 HG3 PRO A 10 5.557 -2.503 -5.881 1.00 35.22 H new ATOM 0 HD2 PRO A 10 6.746 -3.425 -3.610 1.00 32.34 H new ATOM 0 HD3 PRO A 10 7.103 -1.832 -4.247 1.00 32.34 H new ATOM 128 N ILE A 11 2.459 -1.609 -1.431 1.00 51.43 N ATOM 129 CA ILE A 11 1.399 -2.303 -0.709 1.00 42.32 C ATOM 130 C ILE A 11 0.030 -1.730 -1.059 1.00 55.40 C ATOM 131 O ILE A 11 -0.163 -0.514 -1.064 1.00 40.03 O ATOM 132 CB ILE A 11 1.607 -2.216 0.815 1.00 33.34 C ATOM 133 CG1 ILE A 11 0.568 -3.072 1.542 1.00 31.14 C ATOM 134 CG2 ILE A 11 1.525 -0.769 1.279 1.00 65.41 C ATOM 135 CD1 ILE A 11 1.152 -3.916 2.653 1.00 13.32 C ATOM 0 H ILE A 11 2.565 -0.625 -1.182 1.00 51.43 H new ATOM 0 HA ILE A 11 1.440 -3.349 -1.014 1.00 42.32 H new ATOM 0 HB ILE A 11 2.599 -2.599 1.054 1.00 33.34 H new ATOM 0 HG12 ILE A 11 -0.201 -2.421 1.957 1.00 31.14 H new ATOM 0 HG13 ILE A 11 0.077 -3.725 0.820 1.00 31.14 H new ATOM 0 HG21 ILE A 11 1.674 -0.724 2.358 1.00 65.41 H new ATOM 0 HG22 ILE A 11 2.298 -0.183 0.781 1.00 65.41 H new ATOM 0 HG23 ILE A 11 0.545 -0.362 1.031 1.00 65.41 H new ATOM 0 HD11 ILE A 11 0.359 -4.496 3.124 1.00 13.32 H new ATOM 0 HD12 ILE A 11 1.901 -4.592 2.241 1.00 13.32 H new ATOM 0 HD13 ILE A 11 1.618 -3.268 3.396 1.00 13.32 H new ATOM 147 N CYS A 12 -0.918 -2.614 -1.347 1.00 23.10 N ATOM 148 CA CYS A 12 -2.271 -2.197 -1.698 1.00 15.12 C ATOM 149 C CYS A 12 -3.193 -2.267 -0.483 1.00 12.14 C ATOM 150 O CYS A 12 -3.214 -3.267 0.237 1.00 32.42 O ATOM 151 CB CYS A 12 -2.824 -3.076 -2.822 1.00 51.31 C ATOM 152 SG CYS A 12 -2.477 -2.447 -4.495 1.00 64.25 S ATOM 0 H CYS A 12 -0.775 -3.624 -1.344 1.00 23.10 H new ATOM 0 HA CYS A 12 -2.228 -1.164 -2.042 1.00 15.12 H new ATOM 0 HB2 CYS A 12 -2.403 -4.077 -2.727 1.00 51.31 H new ATOM 0 HB3 CYS A 12 -3.903 -3.171 -2.697 1.00 51.31 H new ATOM 157 N LEU A 13 -3.952 -1.201 -0.261 1.00 74.12 N ATOM 158 CA LEU A 13 -4.876 -1.141 0.866 1.00 64.55 C ATOM 159 C LEU A 13 -6.318 -1.025 0.382 1.00 15.11 C ATOM 160 O LEU A 13 -6.594 -0.379 -0.629 1.00 24.21 O ATOM 161 CB LEU A 13 -4.533 0.046 1.769 1.00 53.02 C ATOM 162 CG LEU A 13 -3.640 -0.262 2.971 1.00 61.54 C ATOM 163 CD1 LEU A 13 -3.344 1.007 3.755 1.00 54.22 C ATOM 164 CD2 LEU A 13 -4.293 -1.304 3.868 1.00 44.33 C ATOM 0 H LEU A 13 -3.946 -0.366 -0.846 1.00 74.12 H new ATOM 0 HA LEU A 13 -4.776 -2.065 1.436 1.00 64.55 H new ATOM 0 HB2 LEU A 13 -4.043 0.808 1.163 1.00 53.02 H new ATOM 0 HB3 LEU A 13 -5.464 0.480 2.135 1.00 53.02 H new ATOM 0 HG LEU A 13 -2.697 -0.667 2.604 1.00 61.54 H new ATOM 0 HD11 LEU A 13 -2.707 0.768 4.607 1.00 54.22 H new ATOM 0 HD12 LEU A 13 -2.834 1.723 3.110 1.00 54.22 H new ATOM 0 HD13 LEU A 13 -4.278 1.441 4.111 1.00 54.22 H new ATOM 0 HD21 LEU A 13 -3.643 -1.511 4.718 1.00 44.33 H new ATOM 0 HD22 LEU A 13 -5.251 -0.927 4.227 1.00 44.33 H new ATOM 0 HD23 LEU A 13 -4.453 -2.222 3.302 1.00 44.33 H new ATOM 176 N ARG A 14 -7.234 -1.654 1.111 1.00 52.34 N ATOM 177 CA ARG A 14 -8.648 -1.622 0.757 1.00 55.34 C ATOM 178 C ARG A 14 -9.375 -0.518 1.521 1.00 42.25 C ATOM 179 O ARG A 14 -10.588 -0.581 1.716 1.00 41.23 O ATOM 180 CB ARG A 14 -9.300 -2.974 1.051 1.00 45.51 C ATOM 181 CG ARG A 14 -9.203 -3.960 -0.102 1.00 53.02 C ATOM 182 CD ARG A 14 -7.762 -4.158 -0.546 1.00 53.24 C ATOM 183 NE ARG A 14 -7.637 -5.217 -1.543 1.00 23.14 N ATOM 184 CZ ARG A 14 -6.481 -5.779 -1.879 1.00 13.23 C ATOM 185 NH1 ARG A 14 -5.357 -5.386 -1.297 1.00 41.14 N ATOM 186 NH2 ARG A 14 -6.449 -6.738 -2.795 1.00 51.22 N ATOM 0 H ARG A 14 -7.022 -2.192 1.951 1.00 52.34 H new ATOM 0 HA ARG A 14 -8.725 -1.413 -0.310 1.00 55.34 H new ATOM 0 HB2 ARG A 14 -8.830 -3.411 1.932 1.00 45.51 H new ATOM 0 HB3 ARG A 14 -10.350 -2.816 1.296 1.00 45.51 H new ATOM 0 HG2 ARG A 14 -9.627 -4.918 0.200 1.00 53.02 H new ATOM 0 HG3 ARG A 14 -9.797 -3.599 -0.942 1.00 53.02 H new ATOM 0 HD2 ARG A 14 -7.378 -3.225 -0.958 1.00 53.24 H new ATOM 0 HD3 ARG A 14 -7.146 -4.401 0.320 1.00 53.24 H new ATOM 0 HE ARG A 14 -8.484 -5.544 -2.007 1.00 23.14 H new ATOM 0 HH11 ARG A 14 -5.379 -4.651 -0.590 1.00 41.14 H new ATOM 0 HH12 ARG A 14 -4.470 -5.818 -1.556 1.00 41.14 H new ATOM 0 HH21 ARG A 14 -7.313 -7.045 -3.242 1.00 51.22 H new ATOM 0 HH22 ARG A 14 -5.561 -7.168 -3.052 1.00 51.22 H new ATOM 200 N ASP A 15 -8.624 0.491 1.949 1.00 50.51 N ATOM 201 CA ASP A 15 -9.195 1.609 2.691 1.00 2.02 C ATOM 202 C ASP A 15 -8.504 2.917 2.321 1.00 24.10 C ATOM 203 O ASP A 15 -9.146 3.963 2.222 1.00 42.32 O ATOM 204 CB ASP A 15 -9.079 1.363 4.196 1.00 45.34 C ATOM 205 CG ASP A 15 -10.430 1.319 4.882 1.00 71.32 C ATOM 206 OD1 ASP A 15 -11.137 0.301 4.734 1.00 34.34 O ATOM 207 OD2 ASP A 15 -10.781 2.303 5.565 1.00 55.54 O ATOM 0 H ASP A 15 -7.618 0.558 1.795 1.00 50.51 H new ATOM 0 HA ASP A 15 -10.249 1.689 2.425 1.00 2.02 H new ATOM 0 HB2 ASP A 15 -8.557 0.422 4.368 1.00 45.34 H new ATOM 0 HB3 ASP A 15 -8.473 2.150 4.644 1.00 45.34 H new TER 212 ASP A 15