USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 126 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 Single : A 1 VAL N :NH3+ -150:sc= -0.105 (180deg=-0.646) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00642) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.386 0.681 -0.997 1.00 21.53 N ATOM 2 CA VAL A 1 1.257 0.614 -2.164 1.00 22.41 C ATOM 3 C VAL A 1 1.222 -0.773 -2.797 1.00 41.20 C ATOM 4 O VAL A 1 1.036 -0.910 -4.006 1.00 64.43 O ATOM 5 CB VAL A 1 2.712 0.963 -1.799 1.00 63.31 C ATOM 6 CG1 VAL A 1 3.569 1.059 -3.052 1.00 52.24 C ATOM 7 CG2 VAL A 1 2.766 2.259 -1.006 1.00 12.53 C ATOM 0 H1 VAL A 1 0.023 1.650 -0.890 1.00 21.53 H new ATOM 0 H2 VAL A 1 -0.411 0.024 -1.120 1.00 21.53 H new ATOM 0 H3 VAL A 1 0.924 0.417 -0.147 1.00 21.53 H new ATOM 0 HA VAL A 1 0.884 1.347 -2.880 1.00 22.41 H new ATOM 0 HB VAL A 1 3.113 0.165 -1.174 1.00 63.31 H new ATOM 0 HG11 VAL A 1 4.594 1.306 -2.774 1.00 52.24 H new ATOM 0 HG12 VAL A 1 3.556 0.103 -3.576 1.00 52.24 H new ATOM 0 HG13 VAL A 1 3.173 1.836 -3.705 1.00 52.24 H new ATOM 0 HG21 VAL A 1 3.802 2.490 -0.757 1.00 12.53 H new ATOM 0 HG22 VAL A 1 2.347 3.069 -1.603 1.00 12.53 H new ATOM 0 HG23 VAL A 1 2.188 2.149 -0.089 1.00 12.53 H new ATOM 17 N PHE A 2 1.401 -1.799 -1.972 1.00 4.23 N ATOM 18 CA PHE A 2 1.391 -3.176 -2.451 1.00 32.24 C ATOM 19 C PHE A 2 0.059 -3.510 -3.116 1.00 61.24 C ATOM 20 O PHE A 2 0.021 -4.161 -4.160 1.00 31.30 O ATOM 21 CB PHE A 2 1.652 -4.143 -1.294 1.00 1.24 C ATOM 22 CG PHE A 2 3.105 -4.269 -0.934 1.00 40.23 C ATOM 23 CD1 PHE A 2 3.843 -3.152 -0.577 1.00 23.23 C ATOM 24 CD2 PHE A 2 3.733 -5.504 -0.955 1.00 14.05 C ATOM 25 CE1 PHE A 2 5.180 -3.265 -0.245 1.00 44.31 C ATOM 26 CE2 PHE A 2 5.069 -5.623 -0.623 1.00 42.35 C ATOM 27 CZ PHE A 2 5.794 -4.502 -0.270 1.00 3.44 C ATOM 0 H PHE A 2 1.555 -1.703 -0.968 1.00 4.23 H new ATOM 0 HA PHE A 2 2.184 -3.283 -3.191 1.00 32.24 H new ATOM 0 HB2 PHE A 2 1.097 -3.807 -0.418 1.00 1.24 H new ATOM 0 HB3 PHE A 2 1.265 -5.127 -1.559 1.00 1.24 H new ATOM 0 HD1 PHE A 2 3.368 -2.182 -0.558 1.00 23.23 H new ATOM 0 HD2 PHE A 2 3.172 -6.384 -1.234 1.00 14.05 H new ATOM 0 HE1 PHE A 2 5.744 -2.387 0.034 1.00 44.31 H new ATOM 0 HE2 PHE A 2 5.546 -6.592 -0.640 1.00 42.35 H new ATOM 0 HZ PHE A 2 6.839 -4.592 -0.014 1.00 3.44 H new ATOM 37 N ALA A 3 -1.031 -3.060 -2.504 1.00 51.22 N ATOM 38 CA ALA A 3 -2.365 -3.309 -3.037 1.00 44.04 C ATOM 39 C ALA A 3 -2.558 -2.613 -4.380 1.00 42.03 C ATOM 40 O ALA A 3 -3.037 -3.217 -5.340 1.00 10.10 O ATOM 41 CB ALA A 3 -3.424 -2.850 -2.046 1.00 24.32 C ATOM 0 H ALA A 3 -1.017 -2.521 -1.638 1.00 51.22 H new ATOM 0 HA ALA A 3 -2.472 -4.382 -3.194 1.00 44.04 H new ATOM 0 HB1 ALA A 3 -4.415 -3.042 -2.457 1.00 24.32 H new ATOM 0 HB2 ALA A 3 -3.308 -3.396 -1.110 1.00 24.32 H new ATOM 0 HB3 ALA A 3 -3.309 -1.782 -1.860 1.00 24.32 H new ATOM 47 N SER A 4 -2.183 -1.339 -4.441 1.00 24.30 N ATOM 48 CA SER A 4 -2.319 -0.560 -5.666 1.00 10.33 C ATOM 49 C SER A 4 -1.464 -1.150 -6.783 1.00 54.24 C ATOM 50 O SER A 4 -1.942 -1.367 -7.898 1.00 34.24 O ATOM 51 CB SER A 4 -1.919 0.896 -5.416 1.00 65.43 C ATOM 52 OG SER A 4 -2.595 1.770 -6.303 1.00 63.22 O ATOM 0 H SER A 4 -1.783 -0.825 -3.656 1.00 24.30 H new ATOM 0 HA SER A 4 -3.364 -0.595 -5.976 1.00 10.33 H new ATOM 0 HB2 SER A 4 -2.150 1.168 -4.386 1.00 65.43 H new ATOM 0 HB3 SER A 4 -0.842 1.007 -5.541 1.00 65.43 H new ATOM 0 HG SER A 4 -2.324 2.694 -6.122 1.00 63.22 H new ATOM 58 N LEU A 5 -0.197 -1.407 -6.478 1.00 15.23 N ATOM 59 CA LEU A 5 0.726 -1.972 -7.455 1.00 70.13 C ATOM 60 C LEU A 5 0.394 -3.434 -7.736 1.00 24.34 C ATOM 61 O LEU A 5 -0.284 -4.103 -6.956 1.00 31.03 O ATOM 62 CB LEU A 5 2.166 -1.851 -6.955 1.00 45.22 C ATOM 63 CG LEU A 5 2.911 -0.577 -7.356 1.00 11.45 C ATOM 64 CD1 LEU A 5 3.392 0.171 -6.121 1.00 73.24 C ATOM 65 CD2 LEU A 5 4.081 -0.908 -8.270 1.00 40.34 C ATOM 0 H LEU A 5 0.215 -1.233 -5.561 1.00 15.23 H new ATOM 0 HA LEU A 5 0.622 -1.410 -8.383 1.00 70.13 H new ATOM 0 HB2 LEU A 5 2.158 -1.916 -5.867 1.00 45.22 H new ATOM 0 HB3 LEU A 5 2.730 -2.709 -7.322 1.00 45.22 H new ATOM 0 HG LEU A 5 2.221 0.068 -7.901 1.00 11.45 H new ATOM 0 HD11 LEU A 5 3.920 1.075 -6.426 1.00 73.24 H new ATOM 0 HD12 LEU A 5 2.536 0.442 -5.503 1.00 73.24 H new ATOM 0 HD13 LEU A 5 4.065 -0.467 -5.548 1.00 73.24 H new ATOM 0 HD21 LEU A 5 4.599 0.011 -8.545 1.00 40.34 H new ATOM 0 HD22 LEU A 5 4.772 -1.573 -7.751 1.00 40.34 H new ATOM 0 HD23 LEU A 5 3.712 -1.400 -9.170 1.00 40.34 H new ATOM 77 N PRO A 6 0.885 -3.945 -8.875 1.00 2.23 N ATOM 78 CA PRO A 6 0.656 -5.334 -9.283 1.00 22.01 C ATOM 79 C PRO A 6 1.403 -6.328 -8.400 1.00 64.24 C ATOM 80 O PRO A 6 1.201 -7.537 -8.502 1.00 64.43 O ATOM 81 CB PRO A 6 1.198 -5.377 -10.714 1.00 32.11 C ATOM 82 CG PRO A 6 2.208 -4.283 -10.770 1.00 32.42 C ATOM 83 CD PRO A 6 1.702 -3.205 -9.852 1.00 20.44 C ATOM 0 HA PRO A 6 -0.394 -5.615 -9.202 1.00 22.01 H new ATOM 0 HB2 PRO A 6 1.649 -6.344 -10.938 1.00 32.11 H new ATOM 0 HB3 PRO A 6 0.403 -5.220 -11.443 1.00 32.11 H new ATOM 0 HG2 PRO A 6 3.187 -4.639 -10.451 1.00 32.42 H new ATOM 0 HG3 PRO A 6 2.321 -3.908 -11.787 1.00 32.42 H new ATOM 0 HD2 PRO A 6 2.521 -2.671 -9.369 1.00 20.44 H new ATOM 0 HD3 PRO A 6 1.112 -2.463 -10.390 1.00 20.44 H new ATOM 91 N GLY A 7 2.268 -5.810 -7.533 1.00 53.21 N ATOM 92 CA GLY A 7 3.032 -6.666 -6.645 1.00 74.41 C ATOM 93 C GLY A 7 2.149 -7.593 -5.832 1.00 42.04 C ATOM 94 O GLY A 7 0.923 -7.526 -5.918 1.00 54.01 O ATOM 0 H GLY A 7 2.453 -4.812 -7.430 1.00 53.21 H new ATOM 0 HA2 GLY A 7 3.734 -7.259 -7.232 1.00 74.41 H new ATOM 0 HA3 GLY A 7 3.624 -6.048 -5.970 1.00 74.41 H new ATOM 98 N ILE A 8 2.773 -8.461 -5.043 1.00 45.32 N ATOM 99 CA ILE A 8 2.036 -9.405 -4.213 1.00 2.12 C ATOM 100 C ILE A 8 1.191 -8.678 -3.173 1.00 34.25 C ATOM 101 O ILE A 8 1.312 -7.466 -2.996 1.00 43.41 O ATOM 102 CB ILE A 8 2.985 -10.383 -3.495 1.00 13.14 C ATOM 103 CG1 ILE A 8 3.601 -9.718 -2.262 1.00 52.21 C ATOM 104 CG2 ILE A 8 4.073 -10.860 -4.445 1.00 54.02 C ATOM 105 CD1 ILE A 8 4.316 -8.421 -2.569 1.00 43.05 C ATOM 0 H ILE A 8 3.787 -8.530 -4.961 1.00 45.32 H new ATOM 0 HA ILE A 8 1.383 -9.969 -4.879 1.00 2.12 H new ATOM 0 HB ILE A 8 2.410 -11.249 -3.168 1.00 13.14 H new ATOM 0 HG12 ILE A 8 2.815 -9.526 -1.532 1.00 52.21 H new ATOM 0 HG13 ILE A 8 4.304 -10.410 -1.799 1.00 52.21 H new ATOM 0 HG21 ILE A 8 4.735 -11.550 -3.922 1.00 54.02 H new ATOM 0 HG22 ILE A 8 3.617 -11.368 -5.295 1.00 54.02 H new ATOM 0 HG23 ILE A 8 4.647 -10.004 -4.799 1.00 54.02 H new ATOM 0 HD11 ILE A 8 4.728 -8.006 -1.649 1.00 43.05 H new ATOM 0 HD12 ILE A 8 5.124 -8.610 -3.275 1.00 43.05 H new ATOM 0 HD13 ILE A 8 3.612 -7.712 -3.004 1.00 43.05 H new ATOM 117 N ILE A 9 0.335 -9.428 -2.485 1.00 41.53 N ATOM 118 CA ILE A 9 -0.529 -8.855 -1.460 1.00 64.12 C ATOM 119 C ILE A 9 -0.466 -9.668 -0.172 1.00 21.23 C ATOM 120 O ILE A 9 -1.384 -9.625 0.648 1.00 44.41 O ATOM 121 CB ILE A 9 -1.992 -8.779 -1.935 1.00 44.41 C ATOM 122 CG1 ILE A 9 -2.514 -10.176 -2.275 1.00 70.01 C ATOM 123 CG2 ILE A 9 -2.110 -7.856 -3.139 1.00 13.44 C ATOM 124 CD1 ILE A 9 -3.315 -10.809 -1.159 1.00 74.55 C ATOM 0 H ILE A 9 0.222 -10.433 -2.619 1.00 41.53 H new ATOM 0 HA ILE A 9 -0.165 -7.846 -1.268 1.00 64.12 H new ATOM 0 HB ILE A 9 -2.600 -8.371 -1.128 1.00 44.41 H new ATOM 0 HG12 ILE A 9 -3.135 -10.115 -3.168 1.00 70.01 H new ATOM 0 HG13 ILE A 9 -1.670 -10.822 -2.517 1.00 70.01 H new ATOM 0 HG21 ILE A 9 -3.150 -7.812 -3.463 1.00 13.44 H new ATOM 0 HG22 ILE A 9 -1.773 -6.856 -2.865 1.00 13.44 H new ATOM 0 HG23 ILE A 9 -1.492 -8.237 -3.952 1.00 13.44 H new ATOM 0 HD11 ILE A 9 -3.653 -11.798 -1.469 1.00 74.55 H new ATOM 0 HD12 ILE A 9 -2.691 -10.902 -0.270 1.00 74.55 H new ATOM 0 HD13 ILE A 9 -4.179 -10.185 -0.932 1.00 74.55 H new ATOM 136 N PHE A 10 0.624 -10.409 0.002 1.00 52.33 N ATOM 137 CA PHE A 10 0.807 -11.232 1.191 1.00 5.35 C ATOM 138 C PHE A 10 0.704 -10.387 2.458 1.00 34.42 C ATOM 139 O PHE A 10 0.089 -10.797 3.444 1.00 61.54 O ATOM 140 CB PHE A 10 2.164 -11.937 1.145 1.00 25.11 C ATOM 141 CG PHE A 10 2.274 -13.090 2.101 1.00 32.14 C ATOM 142 CD1 PHE A 10 2.667 -12.884 3.414 1.00 44.32 C ATOM 143 CD2 PHE A 10 1.982 -14.380 1.688 1.00 25.13 C ATOM 144 CE1 PHE A 10 2.770 -13.943 4.296 1.00 74.04 C ATOM 145 CE2 PHE A 10 2.082 -15.443 2.566 1.00 64.42 C ATOM 146 CZ PHE A 10 2.476 -15.224 3.871 1.00 35.24 C ATOM 0 H PHE A 10 1.394 -10.456 -0.666 1.00 52.33 H new ATOM 0 HA PHE A 10 0.016 -11.982 1.209 1.00 5.35 H new ATOM 0 HB2 PHE A 10 2.343 -12.297 0.132 1.00 25.11 H new ATOM 0 HB3 PHE A 10 2.948 -11.214 1.369 1.00 25.11 H new ATOM 0 HD1 PHE A 10 2.895 -11.884 3.752 1.00 44.32 H new ATOM 0 HD2 PHE A 10 1.673 -14.557 0.668 1.00 25.13 H new ATOM 0 HE1 PHE A 10 3.080 -13.769 5.316 1.00 74.04 H new ATOM 0 HE2 PHE A 10 1.852 -16.444 2.231 1.00 64.42 H new ATOM 0 HZ PHE A 10 2.554 -16.053 4.559 1.00 35.24 H new ATOM 156 N THR A 11 1.310 -9.205 2.425 1.00 14.43 N ATOM 157 CA THR A 11 1.288 -8.302 3.570 1.00 73.52 C ATOM 158 C THR A 11 -0.142 -7.964 3.976 1.00 31.41 C ATOM 159 O THR A 11 -0.459 -7.890 5.163 1.00 20.44 O ATOM 160 CB THR A 11 2.047 -6.996 3.270 1.00 54.01 C ATOM 161 OG1 THR A 11 1.925 -6.094 4.376 1.00 65.24 O ATOM 162 CG2 THR A 11 1.510 -6.335 2.009 1.00 34.41 C ATOM 0 H THR A 11 1.822 -8.850 1.618 1.00 14.43 H new ATOM 0 HA THR A 11 1.783 -8.820 4.391 1.00 73.52 H new ATOM 0 HB THR A 11 3.098 -7.240 3.114 1.00 54.01 H new ATOM 0 HG1 THR A 11 2.411 -5.267 4.178 1.00 65.24 H new ATOM 0 HG21 THR A 11 2.062 -5.415 1.818 1.00 34.41 H new ATOM 0 HG22 THR A 11 1.630 -7.013 1.164 1.00 34.41 H new ATOM 0 HG23 THR A 11 0.453 -6.104 2.141 1.00 34.41 H new ATOM 170 N ARG A 12 -1.002 -7.761 2.983 1.00 11.14 N ATOM 171 CA ARG A 12 -2.399 -7.430 3.238 1.00 21.24 C ATOM 172 C ARG A 12 -3.109 -8.580 3.947 1.00 11.32 C ATOM 173 O ARG A 12 -3.774 -8.379 4.964 1.00 70.44 O ATOM 174 CB ARG A 12 -3.116 -7.105 1.927 1.00 62.03 C ATOM 175 CG ARG A 12 -2.369 -6.109 1.055 1.00 65.11 C ATOM 176 CD ARG A 12 -3.182 -5.720 -0.169 1.00 73.14 C ATOM 177 NE ARG A 12 -4.396 -4.991 0.189 1.00 30.31 N ATOM 178 CZ ARG A 12 -5.451 -4.883 -0.610 1.00 54.04 C ATOM 179 NH1 ARG A 12 -5.442 -5.454 -1.807 1.00 40.41 N ATOM 180 NH2 ARG A 12 -6.519 -4.203 -0.213 1.00 33.11 N ATOM 0 H ARG A 12 -0.756 -7.820 1.995 1.00 11.14 H new ATOM 0 HA ARG A 12 -2.426 -6.554 3.886 1.00 21.24 H new ATOM 0 HB2 ARG A 12 -3.264 -8.027 1.365 1.00 62.03 H new ATOM 0 HB3 ARG A 12 -4.105 -6.707 2.153 1.00 62.03 H new ATOM 0 HG2 ARG A 12 -2.136 -5.217 1.637 1.00 65.11 H new ATOM 0 HG3 ARG A 12 -1.419 -6.541 0.740 1.00 65.11 H new ATOM 0 HD2 ARG A 12 -2.571 -5.104 -0.829 1.00 73.14 H new ATOM 0 HD3 ARG A 12 -3.449 -6.617 -0.727 1.00 73.14 H new ATOM 0 HE ARG A 12 -4.436 -4.540 1.103 1.00 30.31 H new ATOM 0 HH11 ARG A 12 -4.623 -5.978 -2.116 1.00 40.41 H new ATOM 0 HH12 ARG A 12 -6.254 -5.369 -2.419 1.00 40.41 H new ATOM 0 HH21 ARG A 12 -6.530 -3.762 0.707 1.00 33.11 H new ATOM 0 HH22 ARG A 12 -7.329 -4.121 -0.828 1.00 33.11 H new ATOM 194 N SER A 13 -2.964 -9.784 3.403 1.00 3.22 N ATOM 195 CA SER A 13 -3.595 -10.965 3.981 1.00 44.23 C ATOM 196 C SER A 13 -3.144 -11.171 5.424 1.00 51.43 C ATOM 197 O SER A 13 -3.963 -11.397 6.314 1.00 71.11 O ATOM 198 CB SER A 13 -3.262 -12.205 3.149 1.00 51.11 C ATOM 199 OG SER A 13 -3.752 -13.381 3.769 1.00 62.31 O ATOM 0 H SER A 13 -2.415 -9.967 2.563 1.00 3.22 H new ATOM 0 HA SER A 13 -4.674 -10.810 3.975 1.00 44.23 H new ATOM 0 HB2 SER A 13 -3.696 -12.107 2.154 1.00 51.11 H new ATOM 0 HB3 SER A 13 -2.182 -12.281 3.020 1.00 51.11 H new ATOM 0 HG SER A 13 -3.528 -14.159 3.217 1.00 62.31 H new ATOM 205 N GLN A 14 -1.836 -11.090 5.646 1.00 51.02 N ATOM 206 CA GLN A 14 -1.276 -11.268 6.980 1.00 20.12 C ATOM 207 C GLN A 14 -1.736 -10.155 7.917 1.00 65.45 C ATOM 208 O GLN A 14 -2.179 -10.414 9.036 1.00 64.34 O ATOM 209 CB GLN A 14 0.252 -11.297 6.915 1.00 20.51 C ATOM 210 CG GLN A 14 0.910 -11.679 8.231 1.00 32.43 C ATOM 211 CD GLN A 14 2.404 -11.422 8.233 1.00 32.13 C ATOM 212 OE1 GLN A 14 2.848 -10.274 8.249 1.00 54.43 O ATOM 213 NE2 GLN A 14 3.189 -12.493 8.218 1.00 42.21 N ATOM 0 H GLN A 14 -1.145 -10.902 4.920 1.00 51.02 H new ATOM 0 HA GLN A 14 -1.634 -12.220 7.373 1.00 20.12 H new ATOM 0 HB2 GLN A 14 0.561 -12.004 6.145 1.00 20.51 H new ATOM 0 HB3 GLN A 14 0.613 -10.315 6.609 1.00 20.51 H new ATOM 0 HG2 GLN A 14 0.447 -11.115 9.041 1.00 32.43 H new ATOM 0 HG3 GLN A 14 0.727 -12.735 8.432 1.00 32.43 H new ATOM 0 HE21 GLN A 14 2.778 -13.426 8.205 1.00 42.21 H new ATOM 0 HE22 GLN A 14 4.203 -12.382 8.220 1.00 42.21 H new ATOM 222 N LYS A 15 -1.627 -8.915 7.452 1.00 63.42 N ATOM 223 CA LYS A 15 -2.032 -7.762 8.246 1.00 4.24 C ATOM 224 C LYS A 15 -3.489 -7.884 8.679 1.00 11.14 C ATOM 225 O LYS A 15 -3.825 -7.630 9.836 1.00 72.53 O ATOM 226 CB LYS A 15 -1.832 -6.471 7.448 1.00 31.51 C ATOM 227 CG LYS A 15 -0.385 -6.015 7.381 1.00 20.13 C ATOM 228 CD LYS A 15 0.054 -5.361 8.681 1.00 51.23 C ATOM 229 CE LYS A 15 1.352 -4.587 8.505 1.00 73.44 C ATOM 230 NZ LYS A 15 1.129 -3.276 7.834 1.00 24.33 N ATOM 0 H LYS A 15 -1.261 -8.683 6.528 1.00 63.42 H new ATOM 0 HA LYS A 15 -1.408 -7.730 9.139 1.00 4.24 H new ATOM 0 HB2 LYS A 15 -2.205 -6.619 6.434 1.00 31.51 H new ATOM 0 HB3 LYS A 15 -2.433 -5.680 7.896 1.00 31.51 H new ATOM 0 HG2 LYS A 15 0.257 -6.869 7.167 1.00 20.13 H new ATOM 0 HG3 LYS A 15 -0.262 -5.310 6.558 1.00 20.13 H new ATOM 0 HD2 LYS A 15 -0.728 -4.688 9.033 1.00 51.23 H new ATOM 0 HD3 LYS A 15 0.186 -6.125 9.447 1.00 51.23 H new ATOM 0 HE2 LYS A 15 1.812 -4.423 9.479 1.00 73.44 H new ATOM 0 HE3 LYS A 15 2.052 -5.181 7.918 1.00 73.44 H new ATOM 0 HZ1 LYS A 15 2.029 -2.757 7.778 1.00 24.33 H new ATOM 0 HZ2 LYS A 15 0.761 -3.435 6.874 1.00 24.33 H new ATOM 0 HZ3 LYS A 15 0.441 -2.719 8.380 1.00 24.33 H new