USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 93 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 2 HIS : no HE2:sc= -0.983 K(o=-0.98,f=-3.9) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 96:sc= -0.574 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -8.161 -0.698 -4.881 1.00 23.34 N ATOM 9 CA HIS A 2 -6.864 -0.145 -5.250 1.00 53.51 C ATOM 10 C HIS A 2 -5.870 -0.268 -4.099 1.00 31.53 C ATOM 11 O HIS A 2 -6.245 -0.168 -2.931 1.00 3.52 O ATOM 12 CB HIS A 2 -7.010 1.322 -5.658 1.00 24.41 C ATOM 13 CG HIS A 2 -5.800 2.151 -5.355 1.00 43.15 C ATOM 14 ND1 HIS A 2 -5.700 2.960 -4.243 1.00 63.33 N ATOM 15 CD2 HIS A 2 -4.634 2.292 -6.028 1.00 62.00 C ATOM 16 CE1 HIS A 2 -4.526 3.563 -4.246 1.00 40.40 C ATOM 17 NE2 HIS A 2 -3.859 3.176 -5.317 1.00 52.34 N ATOM 0 HA HIS A 2 -6.482 -0.715 -6.097 1.00 53.51 H new ATOM 0 HB2 HIS A 2 -7.218 1.374 -6.727 1.00 24.41 H new ATOM 0 HB3 HIS A 2 -7.871 1.749 -5.144 1.00 24.41 H new ATOM 0 HD1 HIS A 2 -6.420 3.074 -3.530 1.00 63.33 H new ATOM 0 HD2 HIS A 2 -4.363 1.801 -6.951 1.00 62.00 H new ATOM 0 HE1 HIS A 2 -4.171 4.256 -3.498 1.00 40.40 H new ATOM 24 N CYS A 3 -4.606 -0.487 -4.437 1.00 44.44 N ATOM 25 CA CYS A 3 -3.558 -0.626 -3.432 1.00 4.03 C ATOM 26 C CYS A 3 -2.291 0.106 -3.862 1.00 51.23 C ATOM 27 O CYS A 3 -2.181 0.564 -5.000 1.00 64.14 O ATOM 28 CB CYS A 3 -3.247 -2.105 -3.189 1.00 20.04 C ATOM 29 SG CYS A 3 -4.679 -3.082 -2.629 1.00 70.30 S ATOM 0 H CYS A 3 -4.281 -0.572 -5.400 1.00 44.44 H new ATOM 0 HA CYS A 3 -3.918 -0.180 -2.505 1.00 4.03 H new ATOM 0 HB2 CYS A 3 -2.861 -2.541 -4.111 1.00 20.04 H new ATOM 0 HB3 CYS A 3 -2.455 -2.181 -2.444 1.00 20.04 H new ATOM 33 N ILE A 4 -1.336 0.214 -2.945 1.00 4.44 N ATOM 34 CA ILE A 4 -0.076 0.890 -3.229 1.00 75.21 C ATOM 35 C ILE A 4 1.074 0.257 -2.454 1.00 11.14 C ATOM 36 O ILE A 4 0.897 -0.199 -1.323 1.00 71.33 O ATOM 37 CB ILE A 4 -0.150 2.389 -2.884 1.00 60.11 C ATOM 38 CG1 ILE A 4 -0.462 2.578 -1.399 1.00 24.12 C ATOM 39 CG2 ILE A 4 -1.200 3.079 -3.743 1.00 62.31 C ATOM 40 CD1 ILE A 4 0.772 2.737 -0.537 1.00 14.20 C ATOM 0 H ILE A 4 -1.411 -0.158 -1.998 1.00 4.44 H new ATOM 0 HA ILE A 4 0.106 0.781 -4.298 1.00 75.21 H new ATOM 0 HB ILE A 4 0.819 2.843 -3.093 1.00 60.11 H new ATOM 0 HG12 ILE A 4 -1.095 3.457 -1.278 1.00 24.12 H new ATOM 0 HG13 ILE A 4 -1.035 1.721 -1.045 1.00 24.12 H new ATOM 0 HG21 ILE A 4 -1.241 4.138 -3.488 1.00 62.31 H new ATOM 0 HG22 ILE A 4 -0.938 2.969 -4.795 1.00 62.31 H new ATOM 0 HG23 ILE A 4 -2.174 2.625 -3.562 1.00 62.31 H new ATOM 0 HD11 ILE A 4 0.475 2.867 0.504 1.00 14.20 H new ATOM 0 HD12 ILE A 4 1.396 1.848 -0.628 1.00 14.20 H new ATOM 0 HD13 ILE A 4 1.335 3.611 -0.865 1.00 14.20 H new ATOM 51 N GLN A 5 2.254 0.238 -3.066 1.00 11.13 N ATOM 52 CA GLN A 5 3.434 -0.337 -2.431 1.00 25.52 C ATOM 53 C GLN A 5 4.328 0.755 -1.854 1.00 30.33 C ATOM 54 O GLN A 5 4.617 1.751 -2.517 1.00 74.32 O ATOM 55 CB GLN A 5 4.221 -1.179 -3.437 1.00 11.44 C ATOM 56 CG GLN A 5 5.163 -2.180 -2.788 1.00 12.23 C ATOM 57 CD GLN A 5 6.421 -2.411 -3.603 1.00 23.13 C ATOM 58 OE1 GLN A 5 7.396 -1.669 -3.484 1.00 42.34 O ATOM 59 NE2 GLN A 5 6.404 -3.442 -4.437 1.00 64.34 N ATOM 0 H GLN A 5 2.418 0.614 -4.000 1.00 11.13 H new ATOM 0 HA GLN A 5 3.101 -0.977 -1.614 1.00 25.52 H new ATOM 0 HB2 GLN A 5 3.520 -1.715 -4.077 1.00 11.44 H new ATOM 0 HB3 GLN A 5 4.797 -0.515 -4.081 1.00 11.44 H new ATOM 0 HG2 GLN A 5 5.438 -1.823 -1.795 1.00 12.23 H new ATOM 0 HG3 GLN A 5 4.643 -3.128 -2.653 1.00 12.23 H new ATOM 0 HE21 GLN A 5 5.574 -4.031 -4.503 1.00 64.34 H new ATOM 0 HE22 GLN A 5 7.221 -3.646 -5.012 1.00 64.34 H new ATOM 66 N VAL A 6 4.765 0.561 -0.614 1.00 42.22 N ATOM 67 CA VAL A 6 5.628 1.529 0.053 1.00 12.11 C ATOM 68 C VAL A 6 6.550 0.845 1.055 1.00 4.25 C ATOM 69 O VAL A 6 6.277 -0.255 1.537 1.00 11.43 O ATOM 70 CB VAL A 6 4.805 2.606 0.782 1.00 22.52 C ATOM 71 CG1 VAL A 6 4.331 3.671 -0.196 1.00 5.40 C ATOM 72 CG2 VAL A 6 3.625 1.975 1.507 1.00 31.14 C ATOM 0 H VAL A 6 4.536 -0.258 -0.051 1.00 42.22 H new ATOM 0 HA VAL A 6 6.228 2.004 -0.723 1.00 12.11 H new ATOM 0 HB VAL A 6 5.444 3.086 1.523 1.00 22.52 H new ATOM 0 HG11 VAL A 6 3.751 4.423 0.338 1.00 5.40 H new ATOM 0 HG12 VAL A 6 5.194 4.144 -0.665 1.00 5.40 H new ATOM 0 HG13 VAL A 6 3.708 3.210 -0.963 1.00 5.40 H new ATOM 0 HG21 VAL A 6 3.054 2.751 2.017 1.00 31.14 H new ATOM 0 HG22 VAL A 6 2.984 1.468 0.786 1.00 31.14 H new ATOM 0 HG23 VAL A 6 3.991 1.254 2.238 1.00 31.14 H new ATOM 82 N PRO A 7 7.670 1.508 1.378 1.00 12.41 N ATOM 83 CA PRO A 7 8.656 0.983 2.328 1.00 41.10 C ATOM 84 C PRO A 7 8.134 0.973 3.761 1.00 75.24 C ATOM 85 O PRO A 7 7.398 1.864 4.184 1.00 0.11 O ATOM 86 CB PRO A 7 9.831 1.956 2.194 1.00 22.42 C ATOM 87 CG PRO A 7 9.218 3.226 1.712 1.00 1.03 C ATOM 88 CD PRO A 7 8.060 2.822 0.841 1.00 51.43 C ATOM 0 HA PRO A 7 8.916 -0.054 2.113 1.00 41.10 H new ATOM 0 HB2 PRO A 7 10.338 2.098 3.148 1.00 22.42 H new ATOM 0 HB3 PRO A 7 10.575 1.583 1.490 1.00 22.42 H new ATOM 0 HG2 PRO A 7 8.882 3.839 2.548 1.00 1.03 H new ATOM 0 HG3 PRO A 7 9.940 3.820 1.151 1.00 1.03 H new ATOM 0 HD2 PRO A 7 7.242 3.540 0.902 1.00 51.43 H new ATOM 0 HD3 PRO A 7 8.350 2.757 -0.208 1.00 51.43 H new ATOM 93 N PRO A 8 8.520 -0.059 4.525 1.00 51.54 N ATOM 94 CA PRO A 8 9.395 -1.126 4.030 1.00 40.13 C ATOM 95 C PRO A 8 8.701 -2.018 3.007 1.00 71.13 C ATOM 96 O PRO A 8 7.484 -1.952 2.838 1.00 62.30 O ATOM 97 CB PRO A 8 9.733 -1.923 5.293 1.00 13.40 C ATOM 98 CG PRO A 8 8.592 -1.666 6.216 1.00 4.15 C ATOM 99 CD PRO A 8 8.134 -0.263 5.931 1.00 12.35 C ATOM 0 HA PRO A 8 10.269 -0.729 3.513 1.00 40.13 H new ATOM 0 HB2 PRO A 8 9.835 -2.986 5.075 1.00 13.40 H new ATOM 0 HB3 PRO A 8 10.677 -1.595 5.728 1.00 13.40 H new ATOM 0 HG2 PRO A 8 7.786 -2.381 6.048 1.00 4.15 H new ATOM 0 HG3 PRO A 8 8.900 -1.772 7.256 1.00 4.15 H new ATOM 0 HD2 PRO A 8 7.059 -0.154 6.073 1.00 12.35 H new ATOM 0 HD3 PRO A 8 8.617 0.459 6.589 1.00 12.35 H new ATOM 104 N MET A 9 9.482 -2.852 2.329 1.00 53.12 N ATOM 105 CA MET A 9 8.939 -3.759 1.323 1.00 1.30 C ATOM 106 C MET A 9 7.631 -4.380 1.801 1.00 42.33 C ATOM 107 O MET A 9 6.707 -4.587 1.014 1.00 64.33 O ATOM 108 CB MET A 9 9.953 -4.859 0.999 1.00 24.33 C ATOM 109 CG MET A 9 11.111 -4.385 0.137 1.00 33.13 C ATOM 110 SD MET A 9 10.719 -4.403 -1.624 1.00 5.01 S ATOM 111 CE MET A 9 12.360 -4.315 -2.335 1.00 60.20 C ATOM 0 H MET A 9 10.492 -2.919 2.457 1.00 53.12 H new ATOM 0 HA MET A 9 8.737 -3.183 0.420 1.00 1.30 H new ATOM 0 HB2 MET A 9 10.347 -5.264 1.931 1.00 24.33 H new ATOM 0 HB3 MET A 9 9.441 -5.674 0.488 1.00 24.33 H new ATOM 0 HG2 MET A 9 11.389 -3.374 0.433 1.00 33.13 H new ATOM 0 HG3 MET A 9 11.978 -5.020 0.319 1.00 33.13 H new ATOM 0 HE1 MET A 9 12.286 -4.317 -3.422 1.00 60.20 H new ATOM 0 HE2 MET A 9 12.850 -3.399 -2.007 1.00 60.20 H new ATOM 0 HE3 MET A 9 12.944 -5.176 -2.009 1.00 60.20 H new ATOM 119 N ALA A 10 7.559 -4.676 3.094 1.00 62.32 N ATOM 120 CA ALA A 10 6.364 -5.272 3.676 1.00 61.42 C ATOM 121 C ALA A 10 5.396 -4.198 4.163 1.00 44.20 C ATOM 122 O ALA A 10 5.200 -4.025 5.367 1.00 32.21 O ATOM 123 CB ALA A 10 6.740 -6.205 4.818 1.00 14.30 C ATOM 0 H ALA A 10 8.315 -4.512 3.759 1.00 62.32 H new ATOM 0 HA ALA A 10 5.863 -5.851 2.900 1.00 61.42 H new ATOM 0 HB1 ALA A 10 5.837 -6.643 5.243 1.00 14.30 H new ATOM 0 HB2 ALA A 10 7.386 -6.999 4.442 1.00 14.30 H new ATOM 0 HB3 ALA A 10 7.268 -5.643 5.588 1.00 14.30 H new ATOM 129 N THR A 11 4.794 -3.480 3.222 1.00 33.41 N ATOM 130 CA THR A 11 3.848 -2.421 3.555 1.00 42.51 C ATOM 131 C THR A 11 3.004 -2.037 2.345 1.00 22.23 C ATOM 132 O THR A 11 3.436 -1.253 1.499 1.00 1.35 O ATOM 133 CB THR A 11 4.572 -1.167 4.080 1.00 4.31 C ATOM 134 OG1 THR A 11 5.782 -1.543 4.748 1.00 21.32 O ATOM 135 CG2 THR A 11 3.680 -0.389 5.037 1.00 52.11 C ATOM 0 H THR A 11 4.944 -3.612 2.222 1.00 33.41 H new ATOM 0 HA THR A 11 3.198 -2.812 4.338 1.00 42.51 H new ATOM 0 HB THR A 11 4.810 -0.529 3.229 1.00 4.31 H new ATOM 0 HG1 THR A 11 6.536 -1.470 4.126 1.00 21.32 H new ATOM 0 HG21 THR A 11 4.212 0.492 5.395 1.00 52.11 H new ATOM 0 HG22 THR A 11 2.773 -0.079 4.518 1.00 52.11 H new ATOM 0 HG23 THR A 11 3.416 -1.022 5.884 1.00 52.11 H new ATOM 143 N GLU A 12 1.799 -2.593 2.270 1.00 51.11 N ATOM 144 CA GLU A 12 0.895 -2.308 1.162 1.00 53.45 C ATOM 145 C GLU A 12 -0.446 -1.792 1.674 1.00 14.23 C ATOM 146 O GLU A 12 -1.156 -2.489 2.399 1.00 60.34 O ATOM 147 CB GLU A 12 0.680 -3.562 0.313 1.00 73.53 C ATOM 148 CG GLU A 12 0.495 -4.827 1.133 1.00 24.11 C ATOM 149 CD GLU A 12 -0.257 -5.908 0.380 1.00 70.11 C ATOM 150 OE1 GLU A 12 -0.236 -5.884 -0.869 1.00 72.40 O ATOM 151 OE2 GLU A 12 -0.867 -6.775 1.038 1.00 24.33 O ATOM 0 H GLU A 12 1.427 -3.243 2.963 1.00 51.11 H new ATOM 0 HA GLU A 12 1.352 -1.535 0.545 1.00 53.45 H new ATOM 0 HB2 GLU A 12 -0.196 -3.417 -0.319 1.00 73.53 H new ATOM 0 HB3 GLU A 12 1.534 -3.691 -0.352 1.00 73.53 H new ATOM 0 HG2 GLU A 12 1.472 -5.209 1.429 1.00 24.11 H new ATOM 0 HG3 GLU A 12 -0.044 -4.586 2.049 1.00 24.11 H new ATOM 156 N ILE A 13 -0.787 -0.564 1.294 1.00 40.32 N ATOM 157 CA ILE A 13 -2.041 0.045 1.713 1.00 35.42 C ATOM 158 C ILE A 13 -3.110 -0.095 0.633 1.00 5.11 C ATOM 159 O ILE A 13 -2.911 0.316 -0.509 1.00 61.02 O ATOM 160 CB ILE A 13 -1.859 1.538 2.046 1.00 10.42 C ATOM 161 CG1 ILE A 13 -0.786 1.715 3.123 1.00 3.04 C ATOM 162 CG2 ILE A 13 -3.178 2.144 2.501 1.00 3.30 C ATOM 163 CD1 ILE A 13 -1.110 1.010 4.421 1.00 52.24 C ATOM 0 H ILE A 13 -0.210 0.028 0.696 1.00 40.32 H new ATOM 0 HA ILE A 13 -2.362 -0.484 2.610 1.00 35.42 H new ATOM 0 HB ILE A 13 -1.534 2.059 1.146 1.00 10.42 H new ATOM 0 HG12 ILE A 13 0.164 1.340 2.743 1.00 3.04 H new ATOM 0 HG13 ILE A 13 -0.653 2.779 3.320 1.00 3.04 H new ATOM 0 HG21 ILE A 13 -3.033 3.199 2.733 1.00 3.30 H new ATOM 0 HG22 ILE A 13 -3.917 2.045 1.706 1.00 3.30 H new ATOM 0 HG23 ILE A 13 -3.530 1.622 3.391 1.00 3.30 H new ATOM 0 HD11 ILE A 13 -0.306 1.179 5.137 1.00 52.24 H new ATOM 0 HD12 ILE A 13 -2.044 1.402 4.824 1.00 52.24 H new ATOM 0 HD13 ILE A 13 -1.214 -0.059 4.238 1.00 52.24 H new ATOM 174 N CYS A 14 -4.245 -0.679 1.005 1.00 44.51 N ATOM 175 CA CYS A 14 -5.345 -0.875 0.070 1.00 20.02 C ATOM 176 C CYS A 14 -6.534 0.011 0.437 1.00 10.52 C ATOM 177 O CYS A 14 -7.072 -0.082 1.540 1.00 35.34 O ATOM 178 CB CYS A 14 -5.775 -2.343 0.054 1.00 33.52 C ATOM 179 SG CYS A 14 -4.549 -3.469 -0.686 1.00 72.23 S ATOM 0 H CYS A 14 -4.426 -1.024 1.948 1.00 44.51 H new ATOM 0 HA CYS A 14 -4.998 -0.595 -0.925 1.00 20.02 H new ATOM 0 HB2 CYS A 14 -5.976 -2.663 1.077 1.00 33.52 H new ATOM 0 HB3 CYS A 14 -6.712 -2.430 -0.497 1.00 33.52 H new ATOM 183 N PHE A 15 -6.937 0.867 -0.495 1.00 52.34 N ATOM 184 CA PHE A 15 -8.060 1.769 -0.272 1.00 40.01 C ATOM 185 C PHE A 15 -9.358 0.987 -0.088 1.00 64.23 C ATOM 186 O PHE A 15 -9.361 -0.244 -0.107 1.00 52.15 O ATOM 187 CB PHE A 15 -8.200 2.744 -1.442 1.00 33.54 C ATOM 188 CG PHE A 15 -7.293 3.937 -1.340 1.00 14.21 C ATOM 189 CD1 PHE A 15 -5.931 3.774 -1.150 1.00 4.34 C ATOM 190 CD2 PHE A 15 -7.803 5.222 -1.436 1.00 34.35 C ATOM 191 CE1 PHE A 15 -5.095 4.871 -1.054 1.00 53.12 C ATOM 192 CE2 PHE A 15 -6.972 6.322 -1.341 1.00 74.04 C ATOM 193 CZ PHE A 15 -5.616 6.146 -1.152 1.00 64.14 C ATOM 0 H PHE A 15 -6.502 0.955 -1.413 1.00 52.34 H new ATOM 0 HA PHE A 15 -7.864 2.333 0.640 1.00 40.01 H new ATOM 0 HB2 PHE A 15 -7.989 2.216 -2.372 1.00 33.54 H new ATOM 0 HB3 PHE A 15 -9.233 3.087 -1.497 1.00 33.54 H new ATOM 0 HD1 PHE A 15 -5.517 2.779 -1.076 1.00 4.34 H new ATOM 0 HD2 PHE A 15 -8.863 5.365 -1.587 1.00 34.35 H new ATOM 0 HE1 PHE A 15 -4.035 4.731 -0.902 1.00 53.12 H new ATOM 0 HE2 PHE A 15 -7.383 7.318 -1.415 1.00 74.04 H new ATOM 0 HZ PHE A 15 -4.964 7.004 -1.081 1.00 64.14 H new ATOM 202 N SER A 16 -10.457 1.711 0.090 1.00 31.02 N ATOM 203 CA SER A 16 -11.762 1.086 0.281 1.00 13.10 C ATOM 204 C SER A 16 -12.133 0.224 -0.922 1.00 43.51 C ATOM 205 O SER A 16 -12.414 -0.967 -0.784 1.00 54.33 O ATOM 206 CB SER A 16 -12.834 2.154 0.508 1.00 5.42 C ATOM 207 OG SER A 16 -13.950 1.615 1.196 1.00 14.54 O ATOM 0 H SER A 16 -10.471 2.731 0.106 1.00 31.02 H new ATOM 0 HA SER A 16 -11.705 0.445 1.161 1.00 13.10 H new ATOM 0 HB2 SER A 16 -12.414 2.980 1.081 1.00 5.42 H new ATOM 0 HB3 SER A 16 -13.155 2.562 -0.451 1.00 5.42 H new ATOM 0 HG SER A 16 -14.621 2.316 1.331 1.00 14.54 H new ATOM 212 N ASP A 17 -12.131 0.834 -2.103 1.00 13.45 N ATOM 213 CA ASP A 17 -12.466 0.124 -3.330 1.00 40.21 C ATOM 214 C ASP A 17 -11.204 -0.297 -4.076 1.00 44.34 C ATOM 215 O ASP A 17 -11.179 -0.330 -5.307 1.00 71.11 O ATOM 216 CB ASP A 17 -13.337 1.003 -4.231 1.00 45.51 C ATOM 217 CG ASP A 17 -12.784 2.406 -4.380 1.00 11.24 C ATOM 218 OD1 ASP A 17 -11.941 2.620 -5.277 1.00 13.42 O ATOM 219 OD2 ASP A 17 -13.194 3.291 -3.600 1.00 33.24 O ATOM 0 H ASP A 17 -11.901 1.819 -2.235 1.00 13.45 H new ATOM 0 HA ASP A 17 -13.024 -0.773 -3.061 1.00 40.21 H new ATOM 0 HB2 ASP A 17 -13.418 0.541 -5.215 1.00 45.51 H new ATOM 0 HB3 ASP A 17 -14.345 1.055 -3.819 1.00 45.51 H new