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= -1.02 USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.976 1.316 0.530 1.00 10.24 N ATOM 2 CA GLY A 1 9.860 0.317 -0.041 1.00 35.21 C ATOM 3 C GLY A 1 9.103 -0.836 -0.668 1.00 61.14 C ATOM 4 O GLY A 1 9.066 -0.973 -1.891 1.00 22.54 O ATOM 0 H2 GLY A 1 9.542 2.083 0.946 1.00 10.24 H new ATOM 0 HA2 GLY A 1 10.493 0.785 -0.795 1.00 35.21 H new ATOM 0 HA3 GLY A 1 10.521 -0.066 0.737 1.00 35.21 H new ATOM 8 N ARG A 2 8.499 -1.671 0.172 1.00 32.11 N ATOM 9 CA ARG A 2 7.741 -2.821 -0.307 1.00 30.12 C ATOM 10 C ARG A 2 6.273 -2.459 -0.511 1.00 12.05 C ATOM 11 O ARG A 2 5.752 -1.518 0.087 1.00 15.13 O ATOM 12 CB ARG A 2 7.858 -3.983 0.681 1.00 23.41 C ATOM 13 CG ARG A 2 9.206 -4.683 0.642 1.00 44.43 C ATOM 14 CD ARG A 2 9.338 -5.569 -0.589 1.00 23.05 C ATOM 15 NE ARG A 2 8.895 -6.936 -0.329 1.00 73.52 N ATOM 16 CZ ARG A 2 9.540 -7.777 0.472 1.00 52.32 C ATOM 17 NH1 ARG A 2 10.649 -7.394 1.087 1.00 23.43 N ATOM 18 NH2 ARG A 2 9.074 -9.006 0.658 1.00 23.22 N ATOM 0 H ARG A 2 8.520 -1.573 1.187 1.00 32.11 H new ATOM 0 HA ARG A 2 8.159 -3.125 -1.267 1.00 30.12 H new ATOM 0 HB2 ARG A 2 7.681 -3.610 1.690 1.00 23.41 H new ATOM 0 HB3 ARG A 2 7.074 -4.710 0.468 1.00 23.41 H new ATOM 0 HG2 ARG A 2 10.003 -3.940 0.644 1.00 44.43 H new ATOM 0 HG3 ARG A 2 9.330 -5.286 1.541 1.00 44.43 H new ATOM 0 HD2 ARG A 2 8.751 -5.147 -1.404 1.00 23.05 H new ATOM 0 HD3 ARG A 2 10.377 -5.581 -0.917 1.00 23.05 H new ATOM 0 HE ARG A 2 8.044 -7.263 -0.787 1.00 73.52 H new ATOM 0 HH11 ARG A 2 11.010 -6.451 0.946 1.00 23.43 H new ATOM 0 HH12 ARG A 2 11.141 -8.042 1.701 1.00 23.43 H new ATOM 0 HH21 ARG A 2 8.221 -9.305 0.186 1.00 23.22 H new ATOM 0 HH22 ARG A 2 9.569 -9.652 1.273 1.00 23.22 H new ATOM 32 N PRO A 3 5.590 -3.222 -1.377 1.00 74.20 N ATOM 33 CA PRO A 3 4.173 -3.000 -1.681 1.00 75.54 C ATOM 34 C PRO A 3 3.266 -3.351 -0.505 1.00 65.51 C ATOM 35 O PRO A 3 3.543 -4.286 0.247 1.00 34.32 O ATOM 36 CB PRO A 3 3.910 -3.943 -2.857 1.00 2.30 C ATOM 37 CG PRO A 3 4.932 -5.019 -2.716 1.00 15.52 C ATOM 38 CD PRO A 3 6.148 -4.361 -2.127 1.00 32.43 C ATOM 0 HA PRO A 3 3.963 -1.953 -1.901 1.00 75.54 H new ATOM 0 HB2 PRO A 3 2.899 -4.350 -2.820 1.00 2.30 H new ATOM 0 HB3 PRO A 3 4.010 -3.424 -3.810 1.00 2.30 H new ATOM 0 HG2 PRO A 3 4.570 -5.819 -2.070 1.00 15.52 H new ATOM 0 HG3 PRO A 3 5.161 -5.469 -3.682 1.00 15.52 H new ATOM 0 HD2 PRO A 3 6.697 -5.041 -1.476 1.00 32.43 H new ATOM 0 HD3 PRO A 3 6.841 -4.032 -2.901 1.00 32.43 H new ATOM 46 N CYS A 4 2.184 -2.596 -0.353 1.00 70.42 N ATOM 47 CA CYS A 4 1.237 -2.827 0.731 1.00 13.13 C ATOM 48 C CYS A 4 -0.154 -3.132 0.182 1.00 42.10 C ATOM 49 O CYS A 4 -0.493 -2.738 -0.935 1.00 64.02 O ATOM 50 CB CYS A 4 1.177 -1.606 1.652 1.00 74.33 C ATOM 51 SG CYS A 4 0.758 -0.051 0.800 1.00 55.14 S ATOM 0 H CYS A 4 1.941 -1.819 -0.967 1.00 70.42 H new ATOM 0 HA CYS A 4 1.580 -3.689 1.303 1.00 13.13 H new ATOM 0 HB2 CYS A 4 0.440 -1.790 2.433 1.00 74.33 H new ATOM 0 HB3 CYS A 4 2.142 -1.489 2.145 1.00 74.33 H new ATOM 56 N TYR A 5 -0.955 -3.835 0.974 1.00 61.44 N ATOM 57 CA TYR A 5 -2.309 -4.196 0.568 1.00 25.13 C ATOM 58 C TYR A 5 -3.339 -3.621 1.535 1.00 1.44 C ATOM 59 O TYR A 5 -3.436 -4.048 2.686 1.00 41.12 O ATOM 60 CB TYR A 5 -2.453 -5.717 0.495 1.00 12.33 C ATOM 61 CG TYR A 5 -1.363 -6.391 -0.307 1.00 73.04 C ATOM 62 CD1 TYR A 5 -0.953 -5.875 -1.530 1.00 43.40 C ATOM 63 CD2 TYR A 5 -0.744 -7.544 0.159 1.00 64.00 C ATOM 64 CE1 TYR A 5 0.041 -6.488 -2.267 1.00 62.03 C ATOM 65 CE2 TYR A 5 0.252 -8.164 -0.571 1.00 30.41 C ATOM 66 CZ TYR A 5 0.642 -7.633 -1.783 1.00 13.31 C ATOM 67 OH TYR A 5 1.634 -8.246 -2.513 1.00 72.13 O ATOM 0 H TYR A 5 -0.691 -4.167 1.902 1.00 61.44 H new ATOM 0 HA TYR A 5 -2.490 -3.773 -0.420 1.00 25.13 H new ATOM 0 HB2 TYR A 5 -2.452 -6.123 1.507 1.00 12.33 H new ATOM 0 HB3 TYR A 5 -3.420 -5.961 0.055 1.00 12.33 H new ATOM 0 HD1 TYR A 5 -1.420 -4.979 -1.911 1.00 43.40 H new ATOM 0 HD2 TYR A 5 -1.046 -7.963 1.108 1.00 64.00 H new ATOM 0 HE1 TYR A 5 0.347 -6.074 -3.217 1.00 62.03 H new ATOM 0 HE2 TYR A 5 0.723 -9.060 -0.194 1.00 30.41 H new ATOM 0 HH TYR A 5 1.952 -9.038 -2.032 1.00 72.13 H new ATOM 77 N THR A 6 -4.110 -2.647 1.057 1.00 70.44 N ATOM 78 CA THR A 6 -5.134 -2.012 1.878 1.00 43.44 C ATOM 79 C THR A 6 -6.338 -1.607 1.037 1.00 11.21 C ATOM 80 O THR A 6 -6.216 -1.364 -0.165 1.00 71.22 O ATOM 81 CB THR A 6 -4.583 -0.768 2.599 1.00 13.15 C ATOM 82 OG1 THR A 6 -4.408 0.303 1.665 1.00 53.22 O ATOM 83 CG2 THR A 6 -3.257 -1.078 3.277 1.00 30.15 C ATOM 0 H THR A 6 -4.044 -2.282 0.107 1.00 70.44 H new ATOM 0 HA THR A 6 -5.444 -2.746 2.622 1.00 43.44 H new ATOM 0 HB THR A 6 -5.302 -0.470 3.362 1.00 13.15 H new ATOM 0 HG1 THR A 6 -4.532 1.160 2.123 1.00 53.22 H new ATOM 0 HG21 THR A 6 -2.888 -0.184 3.780 1.00 30.15 H new ATOM 0 HG22 THR A 6 -3.400 -1.873 4.009 1.00 30.15 H new ATOM 0 HG23 THR A 6 -2.532 -1.399 2.529 1.00 30.15 H new ATOM 91 N LEU A 7 -7.502 -1.535 1.674 1.00 32.25 N ATOM 92 CA LEU A 7 -8.731 -1.157 0.984 1.00 64.11 C ATOM 93 C LEU A 7 -8.877 0.359 0.924 1.00 35.41 C ATOM 94 O LEU A 7 -9.565 0.891 0.053 1.00 31.23 O ATOM 95 CB LEU A 7 -9.943 -1.772 1.687 1.00 3.33 C ATOM 96 CG LEU A 7 -10.480 -1.002 2.894 1.00 43.02 C ATOM 97 CD1 LEU A 7 -11.848 -1.529 3.297 1.00 3.05 C ATOM 98 CD2 LEU A 7 -9.506 -1.095 4.060 1.00 33.41 C ATOM 0 H LEU A 7 -7.621 -1.733 2.667 1.00 32.25 H new ATOM 0 HA LEU A 7 -8.679 -1.538 -0.036 1.00 64.11 H new ATOM 0 HB2 LEU A 7 -10.748 -1.874 0.959 1.00 3.33 H new ATOM 0 HB3 LEU A 7 -9.678 -2.778 2.012 1.00 3.33 H new ATOM 0 HG LEU A 7 -10.585 0.047 2.616 1.00 43.02 H new ATOM 0 HD11 LEU A 7 -12.214 -0.969 4.158 1.00 3.05 H new ATOM 0 HD12 LEU A 7 -12.543 -1.412 2.465 1.00 3.05 H new ATOM 0 HD13 LEU A 7 -11.769 -2.584 3.558 1.00 3.05 H new ATOM 0 HD21 LEU A 7 -9.903 -0.542 4.911 1.00 33.41 H new ATOM 0 HD22 LEU A 7 -9.370 -2.140 4.338 1.00 33.41 H new ATOM 0 HD23 LEU A 7 -8.546 -0.670 3.767 1.00 33.41 H new ATOM 110 N GLN A 8 -8.225 1.049 1.855 1.00 4.31 N ATOM 111 CA GLN A 8 -8.283 2.506 1.906 1.00 64.34 C ATOM 112 C GLN A 8 -7.151 3.124 1.092 1.00 34.22 C ATOM 113 O GLN A 8 -6.819 4.296 1.265 1.00 3.02 O ATOM 114 CB GLN A 8 -8.207 2.988 3.356 1.00 34.23 C ATOM 115 CG GLN A 8 -9.565 3.102 4.030 1.00 32.14 C ATOM 116 CD GLN A 8 -9.488 3.776 5.386 1.00 32.34 C ATOM 117 OE1 GLN A 8 -8.761 4.754 5.566 1.00 54.23 O ATOM 118 NE2 GLN A 8 -10.240 3.257 6.349 1.00 52.15 N ATOM 0 H GLN A 8 -7.651 0.623 2.583 1.00 4.31 H new ATOM 0 HA GLN A 8 -9.232 2.824 1.474 1.00 64.34 H new ATOM 0 HB2 GLN A 8 -7.584 2.300 3.927 1.00 34.23 H new ATOM 0 HB3 GLN A 8 -7.715 3.960 3.382 1.00 34.23 H new ATOM 0 HG2 GLN A 8 -10.240 3.666 3.386 1.00 32.14 H new ATOM 0 HG3 GLN A 8 -9.993 2.106 4.147 1.00 32.14 H new ATOM 0 HE21 GLN A 8 -10.828 2.446 6.156 1.00 52.15 H new ATOM 0 HE22 GLN A 8 -10.230 3.669 7.282 1.00 52.15 H new ATOM 127 N SER A 9 -6.563 2.328 0.205 1.00 62.11 N ATOM 128 CA SER A 9 -5.466 2.796 -0.633 1.00 61.11 C ATOM 129 C SER A 9 -4.252 3.160 0.216 1.00 25.13 C ATOM 130 O SER A 9 -4.233 4.196 0.882 1.00 62.40 O ATOM 131 CB SER A 9 -5.906 4.006 -1.459 1.00 34.33 C ATOM 132 OG SER A 9 -7.240 3.854 -1.913 1.00 30.15 O ATOM 0 H SER A 9 -6.828 1.356 0.048 1.00 62.11 H new ATOM 0 HA SER A 9 -5.187 1.987 -1.308 1.00 61.11 H new ATOM 0 HB2 SER A 9 -5.824 4.911 -0.857 1.00 34.33 H new ATOM 0 HB3 SER A 9 -5.240 4.130 -2.313 1.00 34.33 H new ATOM 0 HG SER A 9 -7.499 4.641 -2.437 1.00 30.15 H new ATOM 138 N CYS A 10 -3.238 2.302 0.187 1.00 65.23 N ATOM 139 CA CYS A 10 -2.019 2.530 0.953 1.00 2.52 C ATOM 140 C CYS A 10 -0.837 2.802 0.025 1.00 74.41 C ATOM 141 O CYS A 10 -0.701 2.175 -1.024 1.00 44.31 O ATOM 142 CB CYS A 10 -1.715 1.322 1.842 1.00 55.21 C ATOM 143 SG CYS A 10 0.022 1.210 2.377 1.00 0.03 S ATOM 0 H CYS A 10 -3.237 1.441 -0.360 1.00 65.23 H new ATOM 0 HA CYS A 10 -2.175 3.406 1.583 1.00 2.52 H new ATOM 0 HB2 CYS A 10 -2.354 1.364 2.724 1.00 55.21 H new ATOM 0 HB3 CYS A 10 -1.977 0.412 1.302 1.00 55.21 H new ATOM 148 N PHE A 11 0.015 3.742 0.423 1.00 73.12 N ATOM 149 CA PHE A 11 1.184 4.099 -0.371 1.00 45.14 C ATOM 150 C PHE A 11 2.337 3.135 -0.105 1.00 72.34 C ATOM 151 O PHE A 11 2.424 2.508 0.951 1.00 22.31 O ATOM 152 CB PHE A 11 1.621 5.531 -0.061 1.00 1.32 C ATOM 153 CG PHE A 11 0.753 6.575 -0.706 1.00 64.44 C ATOM 154 CD1 PHE A 11 0.865 6.845 -2.061 1.00 32.02 C ATOM 155 CD2 PHE A 11 -0.171 7.284 0.042 1.00 33.05 C ATOM 156 CE1 PHE A 11 0.068 7.806 -2.656 1.00 42.14 C ATOM 157 CE2 PHE A 11 -0.970 8.246 -0.548 1.00 41.34 C ATOM 158 CZ PHE A 11 -0.851 8.506 -1.900 1.00 63.01 C ATOM 0 H PHE A 11 -0.083 4.270 1.290 1.00 73.12 H new ATOM 0 HA PHE A 11 0.911 4.030 -1.424 1.00 45.14 H new ATOM 0 HB2 PHE A 11 1.613 5.679 1.019 1.00 1.32 H new ATOM 0 HB3 PHE A 11 2.650 5.669 -0.394 1.00 1.32 H new ATOM 0 HD1 PHE A 11 1.581 6.300 -2.658 1.00 32.02 H new ATOM 0 HD2 PHE A 11 -0.269 7.083 1.099 1.00 33.05 H new ATOM 0 HE1 PHE A 11 0.165 8.009 -3.712 1.00 42.14 H new ATOM 0 HE2 PHE A 11 -1.686 8.793 0.047 1.00 41.34 H new ATOM 0 HZ PHE A 11 -1.475 9.255 -2.364 1.00 63.01 H new ATOM 168 N PRO A 12 3.243 3.012 -1.085 1.00 45.31 N ATOM 169 CA PRO A 12 4.408 2.127 -0.981 1.00 42.20 C ATOM 170 C PRO A 12 5.429 2.629 0.033 1.00 52.30 C ATOM 171 O PRO A 12 5.676 3.831 0.136 1.00 43.03 O ATOM 172 CB PRO A 12 4.999 2.151 -2.393 1.00 61.14 C ATOM 173 CG PRO A 12 4.556 3.452 -2.968 1.00 52.11 C ATOM 174 CD PRO A 12 3.203 3.728 -2.372 1.00 51.03 C ATOM 0 HA PRO A 12 4.133 1.130 -0.636 1.00 42.20 H new ATOM 0 HB2 PRO A 12 6.086 2.079 -2.368 1.00 61.14 H new ATOM 0 HB3 PRO A 12 4.638 1.312 -2.988 1.00 61.14 H new ATOM 0 HG2 PRO A 12 5.260 4.247 -2.723 1.00 52.11 H new ATOM 0 HG3 PRO A 12 4.500 3.400 -4.055 1.00 52.11 H new ATOM 0 HD2 PRO A 12 3.036 4.796 -2.232 1.00 51.03 H new ATOM 0 HD3 PRO A 12 2.400 3.361 -3.011 1.00 51.03 H new ATOM 182 N ASP A 13 6.020 1.703 0.779 1.00 44.12 N ATOM 183 CA ASP A 13 7.017 2.052 1.784 1.00 31.35 C ATOM 184 C ASP A 13 8.261 1.181 1.642 1.00 32.51 C ATOM 185 O ASP A 13 8.555 0.354 2.507 1.00 52.10 O ATOM 186 CB ASP A 13 6.431 1.899 3.189 1.00 34.32 C ATOM 187 CG ASP A 13 7.394 2.345 4.271 1.00 64.30 C ATOM 188 OD1 ASP A 13 8.396 3.010 3.934 1.00 25.21 O ATOM 189 OD2 ASP A 13 7.148 2.028 5.453 1.00 35.35 O ATOM 0 H ASP A 13 5.826 0.704 0.707 1.00 44.12 H new ATOM 0 HA ASP A 13 7.304 3.092 1.629 1.00 31.35 H new ATOM 0 HB2 ASP A 13 5.513 2.482 3.262 1.00 34.32 H new ATOM 0 HB3 ASP A 13 6.161 0.856 3.355 1.00 34.32 H new