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 150:sc= -0.988 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.0718 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.960 1.340 0.469 1.00 11.13 N ATOM 2 CA GLY A 1 9.847 0.341 -0.099 1.00 30.54 C ATOM 3 C GLY A 1 9.097 -0.850 -0.661 1.00 11.03 C ATOM 4 O GLY A 1 9.073 -1.060 -1.874 1.00 30.21 O ATOM 0 H2 GLY A 1 9.522 2.133 0.839 1.00 11.13 H new ATOM 0 HA2 GLY A 1 10.443 0.797 -0.890 1.00 30.54 H new ATOM 0 HA3 GLY A 1 10.542 -0.001 0.668 1.00 30.54 H new ATOM 8 N ARG A 2 8.483 -1.631 0.222 1.00 0.05 N ATOM 9 CA ARG A 2 7.730 -2.808 -0.193 1.00 40.34 C ATOM 10 C ARG A 2 6.265 -2.458 -0.442 1.00 43.30 C ATOM 11 O ARG A 2 5.723 -1.513 0.130 1.00 33.34 O ATOM 12 CB ARG A 2 7.830 -3.905 0.869 1.00 1.44 C ATOM 13 CG ARG A 2 9.237 -4.101 1.410 1.00 12.41 C ATOM 14 CD ARG A 2 9.454 -3.320 2.695 1.00 34.41 C ATOM 15 NE ARG A 2 10.395 -3.987 3.590 1.00 32.11 N ATOM 16 CZ ARG A 2 10.947 -3.401 4.648 1.00 41.44 C ATOM 17 NH1 ARG A 2 10.651 -2.143 4.941 1.00 3.23 N ATOM 18 NH2 ARG A 2 11.795 -4.075 5.414 1.00 51.22 N ATOM 0 H ARG A 2 8.492 -1.470 1.229 1.00 0.05 H new ATOM 0 HA ARG A 2 8.161 -3.173 -1.125 1.00 40.34 H new ATOM 0 HB2 ARG A 2 7.163 -3.661 1.695 1.00 1.44 H new ATOM 0 HB3 ARG A 2 7.479 -4.845 0.443 1.00 1.44 H new ATOM 0 HG2 ARG A 2 9.413 -5.161 1.593 1.00 12.41 H new ATOM 0 HG3 ARG A 2 9.963 -3.782 0.662 1.00 12.41 H new ATOM 0 HD2 ARG A 2 9.826 -2.324 2.455 1.00 34.41 H new ATOM 0 HD3 ARG A 2 8.500 -3.189 3.205 1.00 34.41 H new ATOM 0 HE ARG A 2 10.643 -4.957 3.393 1.00 32.11 H new ATOM 0 HH11 ARG A 2 9.999 -1.623 4.354 1.00 3.23 H new ATOM 0 HH12 ARG A 2 11.075 -1.695 5.753 1.00 3.23 H new ATOM 0 HH21 ARG A 2 12.024 -5.044 5.191 1.00 51.22 H new ATOM 0 HH22 ARG A 2 12.218 -3.624 6.225 1.00 51.22 H new ATOM 32 N PRO A 3 5.611 -3.237 -1.315 1.00 15.53 N ATOM 33 CA PRO A 3 4.201 -3.028 -1.660 1.00 41.12 C ATOM 34 C PRO A 3 3.266 -3.370 -0.505 1.00 33.33 C ATOM 35 O PRO A 3 3.503 -4.321 0.239 1.00 62.14 O ATOM 36 CB PRO A 3 3.977 -3.988 -2.832 1.00 32.51 C ATOM 37 CG PRO A 3 5.000 -5.055 -2.649 1.00 4.13 C ATOM 38 CD PRO A 3 6.196 -4.381 -2.035 1.00 31.12 C ATOM 0 HA PRO A 3 3.989 -1.986 -1.899 1.00 41.12 H new ATOM 0 HB2 PRO A 3 2.968 -4.400 -2.819 1.00 32.51 H new ATOM 0 HB3 PRO A 3 4.101 -3.481 -3.789 1.00 32.51 H new ATOM 0 HG2 PRO A 3 4.625 -5.849 -2.003 1.00 4.13 H new ATOM 0 HG3 PRO A 3 5.258 -5.516 -3.603 1.00 4.13 H new ATOM 0 HD2 PRO A 3 6.731 -5.049 -1.360 1.00 31.12 H new ATOM 0 HD3 PRO A 3 6.908 -4.057 -2.794 1.00 31.12 H new ATOM 46 N CYS A 4 2.202 -2.587 -0.360 1.00 22.24 N ATOM 47 CA CYS A 4 1.229 -2.806 0.704 1.00 24.42 C ATOM 48 C CYS A 4 -0.158 -3.068 0.127 1.00 31.31 C ATOM 49 O CYS A 4 -0.487 -2.604 -0.965 1.00 43.12 O ATOM 50 CB CYS A 4 1.185 -1.595 1.639 1.00 45.14 C ATOM 51 SG CYS A 4 0.736 -0.035 0.814 1.00 65.21 S ATOM 0 H CYS A 4 1.992 -1.794 -0.967 1.00 22.24 H new ATOM 0 HA CYS A 4 1.538 -3.684 1.271 1.00 24.42 H new ATOM 0 HB2 CYS A 4 0.468 -1.791 2.437 1.00 45.14 H new ATOM 0 HB3 CYS A 4 2.161 -1.477 2.109 1.00 45.14 H new ATOM 56 N TYR A 5 -0.969 -3.814 0.869 1.00 40.13 N ATOM 57 CA TYR A 5 -2.321 -4.141 0.431 1.00 1.21 C ATOM 58 C TYR A 5 -3.356 -3.621 1.424 1.00 10.04 C ATOM 59 O TYR A 5 -3.472 -4.126 2.541 1.00 61.53 O ATOM 60 CB TYR A 5 -2.474 -5.653 0.263 1.00 60.44 C ATOM 61 CG TYR A 5 -1.335 -6.298 -0.493 1.00 21.44 C ATOM 62 CD1 TYR A 5 -1.025 -5.904 -1.788 1.00 44.14 C ATOM 63 CD2 TYR A 5 -0.567 -7.299 0.089 1.00 42.11 C ATOM 64 CE1 TYR A 5 0.016 -6.490 -2.484 1.00 53.25 C ATOM 65 CE2 TYR A 5 0.476 -7.890 -0.598 1.00 22.04 C ATOM 66 CZ TYR A 5 0.764 -7.482 -1.884 1.00 54.52 C ATOM 67 OH TYR A 5 1.801 -8.067 -2.573 1.00 54.14 O ATOM 0 H TYR A 5 -0.714 -4.204 1.776 1.00 40.13 H new ATOM 0 HA TYR A 5 -2.491 -3.657 -0.531 1.00 1.21 H new ATOM 0 HB2 TYR A 5 -2.551 -6.113 1.248 1.00 60.44 H new ATOM 0 HB3 TYR A 5 -3.408 -5.859 -0.259 1.00 60.44 H new ATOM 0 HD1 TYR A 5 -1.607 -5.126 -2.260 1.00 44.14 H new ATOM 0 HD2 TYR A 5 -0.789 -7.621 1.096 1.00 42.11 H new ATOM 0 HE1 TYR A 5 0.242 -6.173 -3.491 1.00 53.25 H new ATOM 0 HE2 TYR A 5 1.063 -8.667 -0.131 1.00 22.04 H new ATOM 0 HH TYR A 5 2.227 -8.746 -2.009 1.00 54.14 H new ATOM 77 N THR A 6 -4.108 -2.606 1.008 1.00 71.43 N ATOM 78 CA THR A 6 -5.133 -2.016 1.859 1.00 33.25 C ATOM 79 C THR A 6 -6.358 -1.612 1.046 1.00 65.01 C ATOM 80 O THR A 6 -6.267 -1.385 -0.161 1.00 45.43 O ATOM 81 CB THR A 6 -4.598 -0.781 2.609 1.00 21.35 C ATOM 82 OG1 THR A 6 -4.433 0.311 1.698 1.00 35.14 O ATOM 83 CG2 THR A 6 -3.270 -1.090 3.282 1.00 21.30 C ATOM 0 H THR A 6 -4.026 -2.176 0.087 1.00 71.43 H new ATOM 0 HA THR A 6 -5.418 -2.778 2.585 1.00 33.25 H new ATOM 0 HB THR A 6 -5.322 -0.508 3.377 1.00 21.35 H new ATOM 0 HG1 THR A 6 -4.568 1.157 2.174 1.00 35.14 H new ATOM 0 HG21 THR A 6 -2.912 -0.203 3.805 1.00 21.30 H new ATOM 0 HG22 THR A 6 -3.404 -1.903 3.996 1.00 21.30 H new ATOM 0 HG23 THR A 6 -2.540 -1.386 2.528 1.00 21.30 H new ATOM 91 N LEU A 7 -7.502 -1.523 1.714 1.00 31.02 N ATOM 92 CA LEU A 7 -8.747 -1.144 1.052 1.00 63.22 C ATOM 93 C LEU A 7 -8.883 0.373 0.978 1.00 14.23 C ATOM 94 O LEU A 7 -9.567 0.901 0.100 1.00 63.22 O ATOM 95 CB LEU A 7 -9.943 -1.741 1.795 1.00 21.01 C ATOM 96 CG LEU A 7 -10.368 -3.144 1.365 1.00 54.22 C ATOM 97 CD1 LEU A 7 -11.265 -3.777 2.417 1.00 31.01 C ATOM 98 CD2 LEU A 7 -11.076 -3.098 0.017 1.00 71.50 C ATOM 0 H LEU A 7 -7.595 -1.708 2.713 1.00 31.02 H new ATOM 0 HA LEU A 7 -8.726 -1.538 0.036 1.00 63.22 H new ATOM 0 HB2 LEU A 7 -9.709 -1.764 2.859 1.00 21.01 H new ATOM 0 HB3 LEU A 7 -10.794 -1.071 1.670 1.00 21.01 H new ATOM 0 HG LEU A 7 -9.473 -3.758 1.263 1.00 54.22 H new ATOM 0 HD11 LEU A 7 -11.557 -4.776 2.093 1.00 31.01 H new ATOM 0 HD12 LEU A 7 -10.726 -3.846 3.362 1.00 31.01 H new ATOM 0 HD13 LEU A 7 -12.156 -3.164 2.552 1.00 31.01 H new ATOM 0 HD21 LEU A 7 -11.371 -4.106 -0.273 1.00 71.50 H new ATOM 0 HD22 LEU A 7 -11.962 -2.468 0.093 1.00 71.50 H new ATOM 0 HD23 LEU A 7 -10.402 -2.687 -0.734 1.00 71.50 H new ATOM 110 N GLN A 8 -8.230 1.068 1.903 1.00 42.01 N ATOM 111 CA GLN A 8 -8.278 2.525 1.940 1.00 52.14 C ATOM 112 C GLN A 8 -7.150 3.128 1.110 1.00 22.32 C ATOM 113 O GLN A 8 -6.811 4.302 1.267 1.00 42.53 O ATOM 114 CB GLN A 8 -8.189 3.023 3.384 1.00 43.54 C ATOM 115 CG GLN A 8 -9.535 3.097 4.086 1.00 61.15 C ATOM 116 CD GLN A 8 -9.944 1.774 4.705 1.00 43.51 C ATOM 117 OE1 GLN A 8 -9.316 1.296 5.650 1.00 12.02 O ATOM 118 NE2 GLN A 8 -11.003 1.175 4.173 1.00 51.45 N ATOM 0 H GLN A 8 -7.661 0.646 2.637 1.00 42.01 H new ATOM 0 HA GLN A 8 -9.229 2.843 1.512 1.00 52.14 H new ATOM 0 HB2 GLN A 8 -7.531 2.362 3.948 1.00 43.54 H new ATOM 0 HB3 GLN A 8 -7.730 4.012 3.391 1.00 43.54 H new ATOM 0 HG2 GLN A 8 -9.494 3.860 4.863 1.00 61.15 H new ATOM 0 HG3 GLN A 8 -10.296 3.410 3.372 1.00 61.15 H new ATOM 0 HE21 GLN A 8 -11.494 1.607 3.390 1.00 51.45 H new ATOM 0 HE22 GLN A 8 -11.326 0.283 4.547 1.00 51.45 H new ATOM 127 N SER A 9 -6.572 2.319 0.229 1.00 71.44 N ATOM 128 CA SER A 9 -5.478 2.772 -0.622 1.00 1.44 C ATOM 129 C SER A 9 -4.258 3.146 0.213 1.00 71.33 C ATOM 130 O SER A 9 -4.230 4.195 0.857 1.00 22.11 O ATOM 131 CB SER A 9 -5.922 3.971 -1.463 1.00 25.33 C ATOM 132 OG SER A 9 -7.309 3.912 -1.743 1.00 43.31 O ATOM 0 H SER A 9 -6.843 1.346 0.086 1.00 71.44 H new ATOM 0 HA SER A 9 -5.204 1.952 -1.286 1.00 1.44 H new ATOM 0 HB2 SER A 9 -5.694 4.896 -0.933 1.00 25.33 H new ATOM 0 HB3 SER A 9 -5.360 3.992 -2.397 1.00 25.33 H new ATOM 0 HG SER A 9 -7.568 4.690 -2.280 1.00 43.31 H new ATOM 138 N CYS A 10 -3.250 2.279 0.199 1.00 3.24 N ATOM 139 CA CYS A 10 -2.027 2.517 0.955 1.00 45.22 C ATOM 140 C CYS A 10 -0.847 2.761 0.017 1.00 34.41 C ATOM 141 O CYS A 10 -0.719 2.110 -1.020 1.00 13.31 O ATOM 142 CB CYS A 10 -1.728 1.326 1.868 1.00 61.32 C ATOM 143 SG CYS A 10 0.011 1.212 2.397 1.00 30.24 S ATOM 0 H CYS A 10 -3.257 1.406 -0.328 1.00 3.24 H new ATOM 0 HA CYS A 10 -2.174 3.408 1.566 1.00 45.22 H new ATOM 0 HB2 CYS A 10 -2.362 1.392 2.752 1.00 61.32 H new ATOM 0 HB3 CYS A 10 -2.000 0.407 1.349 1.00 61.32 H new ATOM 148 N PHE A 11 0.013 3.703 0.391 1.00 51.00 N ATOM 149 CA PHE A 11 1.181 4.034 -0.416 1.00 63.53 C ATOM 150 C PHE A 11 2.339 3.087 -0.110 1.00 23.13 C ATOM 151 O PHE A 11 2.430 2.505 0.971 1.00 5.14 O ATOM 152 CB PHE A 11 1.611 5.481 -0.161 1.00 15.10 C ATOM 153 CG PHE A 11 0.657 6.496 -0.723 1.00 54.23 C ATOM 154 CD1 PHE A 11 0.494 6.629 -2.092 1.00 24.00 C ATOM 155 CD2 PHE A 11 -0.076 7.317 0.118 1.00 32.03 C ATOM 156 CE1 PHE A 11 -0.383 7.563 -2.614 1.00 61.53 C ATOM 157 CE2 PHE A 11 -0.955 8.252 -0.396 1.00 1.45 C ATOM 158 CZ PHE A 11 -1.107 8.375 -1.764 1.00 0.24 C ATOM 0 H PHE A 11 -0.077 4.250 1.247 1.00 51.00 H new ATOM 0 HA PHE A 11 0.910 3.922 -1.466 1.00 63.53 H new ATOM 0 HB2 PHE A 11 1.707 5.640 0.913 1.00 15.10 H new ATOM 0 HB3 PHE A 11 2.598 5.641 -0.596 1.00 15.10 H new ATOM 0 HD1 PHE A 11 1.059 5.996 -2.760 1.00 24.00 H new ATOM 0 HD2 PHE A 11 0.041 7.226 1.188 1.00 32.03 H new ATOM 0 HE1 PHE A 11 -0.501 7.657 -3.683 1.00 61.53 H new ATOM 0 HE2 PHE A 11 -1.522 8.885 0.270 1.00 1.45 H new ATOM 0 HZ PHE A 11 -1.792 9.106 -2.168 1.00 0.24 H new ATOM 168 N PRO A 12 3.246 2.929 -1.086 1.00 72.42 N ATOM 169 CA PRO A 12 4.415 2.055 -0.946 1.00 52.23 C ATOM 170 C PRO A 12 5.433 2.603 0.047 1.00 62.41 C ATOM 171 O PRO A 12 5.650 3.813 0.125 1.00 52.43 O ATOM 172 CB PRO A 12 5.006 2.024 -2.358 1.00 34.42 C ATOM 173 CG PRO A 12 4.555 3.298 -2.984 1.00 20.20 C ATOM 174 CD PRO A 12 3.201 3.591 -2.400 1.00 52.50 C ATOM 0 HA PRO A 12 4.145 1.072 -0.561 1.00 52.23 H new ATOM 0 HB2 PRO A 12 6.094 1.959 -2.331 1.00 34.42 H new ATOM 0 HB3 PRO A 12 4.649 1.159 -2.918 1.00 34.42 H new ATOM 0 HG2 PRO A 12 5.255 4.106 -2.771 1.00 20.20 H new ATOM 0 HG3 PRO A 12 4.500 3.202 -4.068 1.00 20.20 H new ATOM 0 HD2 PRO A 12 3.028 4.663 -2.304 1.00 52.50 H new ATOM 0 HD3 PRO A 12 2.400 3.193 -3.023 1.00 52.50 H new ATOM 182 N ASP A 13 6.057 1.707 0.803 1.00 21.51 N ATOM 183 CA ASP A 13 7.056 2.102 1.790 1.00 55.41 C ATOM 184 C ASP A 13 8.328 1.272 1.639 1.00 34.13 C ATOM 185 O ASP A 13 8.660 0.464 2.506 1.00 74.53 O ATOM 186 CB ASP A 13 6.496 1.945 3.205 1.00 1.31 C ATOM 187 CG ASP A 13 5.624 0.713 3.349 1.00 53.31 C ATOM 188 OD1 ASP A 13 6.009 -0.351 2.822 1.00 51.12 O ATOM 189 OD2 ASP A 13 4.555 0.813 3.988 1.00 23.22 O ATOM 0 H ASP A 13 5.889 0.702 0.752 1.00 21.51 H new ATOM 0 HA ASP A 13 7.304 3.150 1.619 1.00 55.41 H new ATOM 0 HB2 ASP A 13 7.321 1.888 3.915 1.00 1.31 H new ATOM 0 HB3 ASP A 13 5.915 2.830 3.463 1.00 1.31 H new