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 H2 : 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 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.941 1.047 0.399 1.00 53.35 N ATOM 2 CA GLY A 1 9.732 -0.105 0.008 1.00 64.13 C ATOM 3 C GLY A 1 8.876 -1.297 -0.372 1.00 14.13 C ATOM 4 O GLY A 1 8.923 -1.765 -1.510 1.00 73.40 O ATOM 0 H1 GLY A 1 9.574 1.834 0.649 1.00 53.35 H new ATOM 0 HA2 GLY A 1 10.368 0.165 -0.835 1.00 64.13 H new ATOM 0 HA3 GLY A 1 10.392 -0.383 0.829 1.00 64.13 H new ATOM 8 N ARG A 2 8.092 -1.788 0.582 1.00 51.41 N ATOM 9 CA ARG A 2 7.222 -2.933 0.341 1.00 64.12 C ATOM 10 C ARG A 2 5.848 -2.480 -0.143 1.00 54.54 C ATOM 11 O ARG A 2 5.438 -1.337 0.055 1.00 22.34 O ATOM 12 CB ARG A 2 7.077 -3.767 1.616 1.00 2.33 C ATOM 13 CG ARG A 2 8.199 -4.773 1.816 1.00 15.02 C ATOM 14 CD ARG A 2 7.770 -5.910 2.732 1.00 30.25 C ATOM 15 NE ARG A 2 6.882 -6.852 2.057 1.00 32.01 N ATOM 16 CZ ARG A 2 7.306 -7.782 1.209 1.00 72.24 C ATOM 17 NH1 ARG A 2 8.599 -7.895 0.935 1.00 1.24 N ATOM 18 NH2 ARG A 2 6.437 -8.603 0.635 1.00 50.35 N ATOM 0 H ARG A 2 8.041 -1.411 1.528 1.00 51.41 H new ATOM 0 HA ARG A 2 7.677 -3.546 -0.437 1.00 64.12 H new ATOM 0 HB2 ARG A 2 7.043 -3.098 2.476 1.00 2.33 H new ATOM 0 HB3 ARG A 2 6.125 -4.298 1.587 1.00 2.33 H new ATOM 0 HG2 ARG A 2 8.504 -5.177 0.851 1.00 15.02 H new ATOM 0 HG3 ARG A 2 9.069 -4.271 2.240 1.00 15.02 H new ATOM 0 HD2 ARG A 2 8.653 -6.438 3.092 1.00 30.25 H new ATOM 0 HD3 ARG A 2 7.266 -5.500 3.607 1.00 30.25 H new ATOM 0 HE ARG A 2 5.882 -6.793 2.247 1.00 32.01 H new ATOM 0 HH11 ARG A 2 9.271 -7.267 1.376 1.00 1.24 H new ATOM 0 HH12 ARG A 2 8.922 -8.610 0.283 1.00 1.24 H new ATOM 0 HH21 ARG A 2 5.442 -8.520 0.845 1.00 50.35 H new ATOM 0 HH22 ARG A 2 6.763 -9.317 -0.016 1.00 50.35 H new ATOM 32 N PRO A 3 5.117 -3.399 -0.794 1.00 74.23 N ATOM 33 CA PRO A 3 3.778 -3.117 -1.318 1.00 43.55 C ATOM 34 C PRO A 3 2.746 -2.939 -0.211 1.00 10.03 C ATOM 35 O PRO A 3 2.841 -3.562 0.847 1.00 45.02 O ATOM 36 CB PRO A 3 3.456 -4.360 -2.153 1.00 2.23 C ATOM 37 CG PRO A 3 4.284 -5.444 -1.553 1.00 14.33 C ATOM 38 CD PRO A 3 5.542 -4.782 -1.065 1.00 72.41 C ATOM 0 HA PRO A 3 3.750 -2.186 -1.884 1.00 43.55 H new ATOM 0 HB2 PRO A 3 2.394 -4.602 -2.109 1.00 2.23 H new ATOM 0 HB3 PRO A 3 3.705 -4.207 -3.203 1.00 2.23 H new ATOM 0 HG2 PRO A 3 3.756 -5.930 -0.733 1.00 14.33 H new ATOM 0 HG3 PRO A 3 4.509 -6.216 -2.289 1.00 14.33 H new ATOM 0 HD2 PRO A 3 5.929 -5.266 -0.169 1.00 72.41 H new ATOM 0 HD3 PRO A 3 6.333 -4.820 -1.814 1.00 72.41 H new ATOM 46 N CYS A 4 1.759 -2.084 -0.459 1.00 22.05 N ATOM 47 CA CYS A 4 0.709 -1.822 0.517 1.00 51.21 C ATOM 48 C CYS A 4 -0.661 -2.189 -0.046 1.00 51.12 C ATOM 49 O CYS A 4 -1.300 -1.386 -0.728 1.00 61.44 O ATOM 50 CB CYS A 4 0.723 -0.349 0.931 1.00 63.41 C ATOM 51 SG CYS A 4 -0.636 0.123 2.048 1.00 42.31 S ATOM 0 H CYS A 4 1.665 -1.560 -1.329 1.00 22.05 H new ATOM 0 HA CYS A 4 0.901 -2.441 1.394 1.00 51.21 H new ATOM 0 HB2 CYS A 4 1.673 -0.129 1.419 1.00 63.41 H new ATOM 0 HB3 CYS A 4 0.674 0.270 0.035 1.00 63.41 H new ATOM 56 N TYR A 5 -1.106 -3.407 0.243 1.00 41.11 N ATOM 57 CA TYR A 5 -2.398 -3.883 -0.236 1.00 32.14 C ATOM 58 C TYR A 5 -3.445 -3.824 0.872 1.00 51.21 C ATOM 59 O TYR A 5 -3.418 -4.620 1.812 1.00 14.35 O ATOM 60 CB TYR A 5 -2.276 -5.313 -0.762 1.00 42.41 C ATOM 61 CG TYR A 5 -1.635 -5.403 -2.129 1.00 61.14 C ATOM 62 CD1 TYR A 5 -0.334 -4.963 -2.338 1.00 10.55 C ATOM 63 CD2 TYR A 5 -2.331 -5.930 -3.210 1.00 24.04 C ATOM 64 CE1 TYR A 5 0.255 -5.042 -3.585 1.00 51.24 C ATOM 65 CE2 TYR A 5 -1.749 -6.015 -4.461 1.00 52.12 C ATOM 66 CZ TYR A 5 -0.457 -5.570 -4.644 1.00 25.52 C ATOM 67 OH TYR A 5 0.127 -5.652 -5.886 1.00 2.34 O ATOM 0 H TYR A 5 -0.591 -4.083 0.807 1.00 41.11 H new ATOM 0 HA TYR A 5 -2.718 -3.231 -1.049 1.00 32.14 H new ATOM 0 HB2 TYR A 5 -1.691 -5.902 -0.056 1.00 42.41 H new ATOM 0 HB3 TYR A 5 -3.269 -5.761 -0.805 1.00 42.41 H new ATOM 0 HD1 TYR A 5 0.227 -4.552 -1.511 1.00 10.55 H new ATOM 0 HD2 TYR A 5 -3.343 -6.279 -3.071 1.00 24.04 H new ATOM 0 HE1 TYR A 5 1.267 -4.693 -3.731 1.00 51.24 H new ATOM 0 HE2 TYR A 5 -2.304 -6.428 -5.291 1.00 52.12 H new ATOM 0 HH TYR A 5 -0.507 -6.048 -6.520 1.00 2.34 H new ATOM 77 N THR A 6 -4.368 -2.875 0.756 1.00 12.51 N ATOM 78 CA THR A 6 -5.426 -2.710 1.746 1.00 25.20 C ATOM 79 C THR A 6 -6.614 -1.956 1.161 1.00 22.44 C ATOM 80 O THR A 6 -6.551 -1.452 0.040 1.00 12.35 O ATOM 81 CB THR A 6 -4.916 -1.958 2.990 1.00 32.01 C ATOM 82 OG1 THR A 6 -3.947 -0.976 2.607 1.00 41.15 O ATOM 83 CG2 THR A 6 -4.300 -2.924 3.991 1.00 25.20 C ATOM 0 H THR A 6 -4.405 -2.208 -0.015 1.00 12.51 H new ATOM 0 HA THR A 6 -5.744 -3.710 2.040 1.00 25.20 H new ATOM 0 HB THR A 6 -5.765 -1.463 3.462 1.00 32.01 H new ATOM 0 HG1 THR A 6 -3.629 -0.502 3.404 1.00 41.15 H new ATOM 0 HG21 THR A 6 -3.947 -2.370 4.861 1.00 25.20 H new ATOM 0 HG22 THR A 6 -5.049 -3.651 4.303 1.00 25.20 H new ATOM 0 HG23 THR A 6 -3.462 -3.443 3.527 1.00 25.20 H new ATOM 91 N LEU A 7 -7.696 -1.882 1.929 1.00 5.34 N ATOM 92 CA LEU A 7 -8.901 -1.188 1.487 1.00 1.43 C ATOM 93 C LEU A 7 -8.599 0.271 1.155 1.00 65.34 C ATOM 94 O LEU A 7 -9.168 0.835 0.222 1.00 31.51 O ATOM 95 CB LEU A 7 -9.982 -1.263 2.566 1.00 71.33 C ATOM 96 CG LEU A 7 -11.298 -0.552 2.250 1.00 64.13 C ATOM 97 CD1 LEU A 7 -12.467 -1.281 2.893 1.00 23.32 C ATOM 98 CD2 LEU A 7 -11.247 0.896 2.717 1.00 50.15 C ATOM 0 H LEU A 7 -7.764 -2.294 2.860 1.00 5.34 H new ATOM 0 HA LEU A 7 -9.263 -1.680 0.584 1.00 1.43 H new ATOM 0 HB2 LEU A 7 -10.198 -2.313 2.763 1.00 71.33 H new ATOM 0 HB3 LEU A 7 -9.577 -0.843 3.487 1.00 71.33 H new ATOM 0 HG LEU A 7 -11.443 -0.560 1.170 1.00 64.13 H new ATOM 0 HD11 LEU A 7 -13.395 -0.760 2.657 1.00 23.32 H new ATOM 0 HD12 LEU A 7 -12.515 -2.300 2.510 1.00 23.32 H new ATOM 0 HD13 LEU A 7 -12.330 -1.306 3.974 1.00 23.32 H new ATOM 0 HD21 LEU A 7 -12.192 1.387 2.484 1.00 50.15 H new ATOM 0 HD22 LEU A 7 -11.079 0.925 3.793 1.00 50.15 H new ATOM 0 HD23 LEU A 7 -10.434 1.414 2.208 1.00 50.15 H new ATOM 110 N GLN A 8 -7.697 0.872 1.924 1.00 32.41 N ATOM 111 CA GLN A 8 -7.318 2.264 1.711 1.00 12.11 C ATOM 112 C GLN A 8 -6.206 2.372 0.673 1.00 1.30 C ATOM 113 O GLN A 8 -6.054 3.402 0.017 1.00 12.14 O ATOM 114 CB GLN A 8 -6.867 2.900 3.027 1.00 40.32 C ATOM 115 CG GLN A 8 -8.018 3.371 3.901 1.00 11.15 C ATOM 116 CD GLN A 8 -7.548 3.965 5.214 1.00 71.10 C ATOM 117 OE1 GLN A 8 -7.604 5.178 5.416 1.00 1.11 O ATOM 118 NE2 GLN A 8 -7.082 3.110 6.117 1.00 14.13 N ATOM 0 H GLN A 8 -7.215 0.417 2.700 1.00 32.41 H new ATOM 0 HA GLN A 8 -8.192 2.799 1.339 1.00 12.11 H new ATOM 0 HB2 GLN A 8 -6.271 2.178 3.584 1.00 40.32 H new ATOM 0 HB3 GLN A 8 -6.218 3.748 2.808 1.00 40.32 H new ATOM 0 HG2 GLN A 8 -8.601 4.115 3.358 1.00 11.15 H new ATOM 0 HG3 GLN A 8 -8.683 2.531 4.104 1.00 11.15 H new ATOM 0 HE21 GLN A 8 -7.054 2.112 5.908 1.00 14.13 H new ATOM 0 HE22 GLN A 8 -6.753 3.451 7.020 1.00 14.13 H new ATOM 127 N SER A 9 -5.431 1.302 0.529 1.00 61.52 N ATOM 128 CA SER A 9 -4.330 1.279 -0.427 1.00 70.45 C ATOM 129 C SER A 9 -3.347 2.412 -0.151 1.00 11.15 C ATOM 130 O SER A 9 -3.167 3.308 -0.977 1.00 52.53 O ATOM 131 CB SER A 9 -4.865 1.386 -1.856 1.00 22.32 C ATOM 132 OG SER A 9 -3.955 0.823 -2.785 1.00 34.43 O ATOM 0 H SER A 9 -5.545 0.440 1.062 1.00 61.52 H new ATOM 0 HA SER A 9 -3.804 0.331 -0.315 1.00 70.45 H new ATOM 0 HB2 SER A 9 -5.825 0.875 -1.927 1.00 22.32 H new ATOM 0 HB3 SER A 9 -5.042 2.433 -2.104 1.00 22.32 H new ATOM 0 HG SER A 9 -4.321 0.903 -3.691 1.00 34.43 H new ATOM 138 N CYS A 10 -2.713 2.368 1.016 1.00 13.33 N ATOM 139 CA CYS A 10 -1.750 3.390 1.402 1.00 31.44 C ATOM 140 C CYS A 10 -0.560 3.406 0.446 1.00 72.13 C ATOM 141 O CYS A 10 -0.215 2.385 -0.149 1.00 2.41 O ATOM 142 CB CYS A 10 -1.265 3.150 2.833 1.00 71.33 C ATOM 143 SG CYS A 10 -0.016 1.832 2.984 1.00 3.54 S ATOM 0 H CYS A 10 -2.850 1.634 1.711 1.00 13.33 H new ATOM 0 HA CYS A 10 -2.247 4.359 1.352 1.00 31.44 H new ATOM 0 HB2 CYS A 10 -0.848 4.078 3.224 1.00 71.33 H new ATOM 0 HB3 CYS A 10 -2.122 2.897 3.458 1.00 71.33 H new ATOM 148 N PHE A 11 0.064 4.571 0.306 1.00 12.50 N ATOM 149 CA PHE A 11 1.215 4.720 -0.578 1.00 33.22 C ATOM 150 C PHE A 11 2.270 3.659 -0.280 1.00 70.13 C ATOM 151 O PHE A 11 2.347 3.116 0.823 1.00 30.11 O ATOM 152 CB PHE A 11 1.822 6.116 -0.427 1.00 12.40 C ATOM 153 CG PHE A 11 1.225 7.132 -1.359 1.00 34.43 C ATOM 154 CD1 PHE A 11 -0.001 7.713 -1.076 1.00 14.43 C ATOM 155 CD2 PHE A 11 1.890 7.508 -2.515 1.00 71.40 C ATOM 156 CE1 PHE A 11 -0.553 8.649 -1.932 1.00 44.21 C ATOM 157 CE2 PHE A 11 1.343 8.443 -3.374 1.00 71.13 C ATOM 158 CZ PHE A 11 0.120 9.014 -3.081 1.00 1.55 C ATOM 0 H PHE A 11 -0.208 5.425 0.793 1.00 12.50 H new ATOM 0 HA PHE A 11 0.873 4.589 -1.605 1.00 33.22 H new ATOM 0 HB2 PHE A 11 1.687 6.453 0.601 1.00 12.40 H new ATOM 0 HB3 PHE A 11 2.896 6.058 -0.605 1.00 12.40 H new ATOM 0 HD1 PHE A 11 -0.531 7.432 -0.178 1.00 14.43 H new ATOM 0 HD2 PHE A 11 2.847 7.065 -2.748 1.00 71.40 H new ATOM 0 HE1 PHE A 11 -1.510 9.094 -1.702 1.00 44.21 H new ATOM 0 HE2 PHE A 11 1.871 8.726 -4.272 1.00 71.13 H new ATOM 0 HZ PHE A 11 -0.309 9.745 -3.750 1.00 1.55 H new ATOM 168 N PRO A 12 3.104 3.356 -1.285 1.00 42.14 N ATOM 169 CA PRO A 12 4.170 2.359 -1.157 1.00 62.23 C ATOM 170 C PRO A 12 5.294 2.826 -0.236 1.00 15.32 C ATOM 171 O PRO A 12 5.589 4.019 -0.158 1.00 42.42 O ATOM 172 CB PRO A 12 4.684 2.201 -2.589 1.00 45.43 C ATOM 173 CG PRO A 12 4.352 3.491 -3.255 1.00 21.31 C ATOM 174 CD PRO A 12 3.070 3.964 -2.626 1.00 64.03 C ATOM 0 HA PRO A 12 3.807 1.431 -0.715 1.00 62.23 H new ATOM 0 HB2 PRO A 12 5.757 2.012 -2.606 1.00 45.43 H new ATOM 0 HB3 PRO A 12 4.204 1.361 -3.091 1.00 45.43 H new ATOM 0 HG2 PRO A 12 5.149 4.220 -3.112 1.00 21.31 H new ATOM 0 HG3 PRO A 12 4.233 3.356 -4.330 1.00 21.31 H new ATOM 0 HD2 PRO A 12 3.026 5.052 -2.573 1.00 64.03 H new ATOM 0 HD3 PRO A 12 2.199 3.637 -3.194 1.00 64.03 H new ATOM 182 N ASP A 13 5.915 1.880 0.458 1.00 44.31 N ATOM 183 CA ASP A 13 7.007 2.194 1.371 1.00 22.43 C ATOM 184 C ASP A 13 8.043 1.075 1.387 1.00 5.13 C ATOM 185 O ASP A 13 8.138 0.316 2.352 1.00 55.44 O ATOM 186 CB ASP A 13 6.468 2.426 2.784 1.00 20.42 C ATOM 187 CG ASP A 13 5.796 3.776 2.934 1.00 1.43 C ATOM 188 OD1 ASP A 13 6.235 4.734 2.264 1.00 3.51 O ATOM 189 OD2 ASP A 13 4.831 3.876 3.720 1.00 74.23 O ATOM 0 H ASP A 13 5.681 0.889 0.406 1.00 44.31 H new ATOM 0 HA ASP A 13 7.490 3.106 1.019 1.00 22.43 H new ATOM 0 HB2 ASP A 13 5.755 1.639 3.031 1.00 20.42 H new ATOM 0 HB3 ASP A 13 7.287 2.350 3.499 1.00 20.42 H new