USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 116 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 Set 1.1: A 31 CYS SG : rot 156:sc= -0.923 USER MOD Set 1.2: A 34 CYS SG : rot -61:sc= -1.13 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -0.502 K(o=-1.6,f=-9.9) USER MOD Set 1.4: A 44 CYS SG : rot 98:sc= 0.956 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.073) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 29 1.159 4.757 0.394 1.00 0.00 N ATOM 31 CA PRO A 29 0.160 5.753 0.046 1.00 0.00 C ATOM 32 C PRO A 29 0.701 7.169 0.251 1.00 0.00 C ATOM 33 O PRO A 29 1.275 7.472 1.295 1.00 0.00 O ATOM 34 CB PRO A 29 -1.034 5.438 0.933 1.00 0.00 C ATOM 35 CG PRO A 29 -0.497 4.579 2.066 1.00 0.00 C ATOM 36 CD PRO A 29 0.892 4.102 1.672 1.00 0.00 C ATOM 0 HA PRO A 29 -0.121 5.717 -1.006 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -1.487 6.352 1.317 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -1.807 4.909 0.375 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.455 5.152 2.992 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -1.156 3.729 2.246 1.00 0.00 H new ATOM 0 HD2 PRO A 29 1.633 4.379 2.422 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.926 3.017 1.576 1.00 0.00 H new ATOM 44 N VAL A 30 0.501 7.997 -0.763 1.00 0.00 N ATOM 45 CA VAL A 30 0.962 9.373 -0.708 1.00 0.00 C ATOM 46 C VAL A 30 -0.194 10.277 -0.275 1.00 0.00 C ATOM 47 O VAL A 30 -1.311 10.144 -0.774 1.00 0.00 O ATOM 48 CB VAL A 30 1.567 9.778 -2.054 1.00 0.00 C ATOM 49 CG1 VAL A 30 0.512 9.740 -3.161 1.00 0.00 C ATOM 50 CG2 VAL A 30 2.221 11.158 -1.968 1.00 0.00 C ATOM 0 H VAL A 30 0.025 7.741 -1.628 1.00 0.00 H new ATOM 0 HA VAL A 30 1.754 9.481 0.033 1.00 0.00 H new ATOM 0 HB VAL A 30 2.343 9.055 -2.304 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.967 10.032 -4.107 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.111 8.730 -3.247 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.295 10.431 -2.918 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.643 11.422 -2.938 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.473 11.898 -1.685 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.014 11.139 -1.220 1.00 0.00 H new ATOM 60 N CYS A 31 0.112 11.177 0.648 1.00 0.00 N ATOM 61 CA CYS A 31 -0.887 12.102 1.152 1.00 0.00 C ATOM 62 C CYS A 31 -0.847 13.369 0.294 1.00 0.00 C ATOM 63 O CYS A 31 0.152 14.085 0.285 1.00 0.00 O ATOM 64 CB CYS A 31 -0.675 12.411 2.636 1.00 0.00 C ATOM 65 SG CYS A 31 -2.043 13.455 3.260 1.00 0.00 S ATOM 0 H CYS A 31 1.039 11.285 1.060 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.875 11.647 1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.626 11.483 3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.277 12.922 2.777 1.00 0.00 H new ATOM 0 HG CYS A 31 -2.162 13.292 4.544 1.00 0.00 H new ATOM 70 N PHE A 32 -1.947 13.606 -0.406 1.00 0.00 N ATOM 71 CA PHE A 32 -2.050 14.774 -1.265 1.00 0.00 C ATOM 72 C PHE A 32 -2.525 15.995 -0.475 1.00 0.00 C ATOM 73 O PHE A 32 -2.944 16.992 -1.061 1.00 0.00 O ATOM 74 CB PHE A 32 -3.083 14.444 -2.344 1.00 0.00 C ATOM 75 CG PHE A 32 -2.472 13.981 -3.669 1.00 0.00 C ATOM 76 CD1 PHE A 32 -1.917 12.745 -3.766 1.00 0.00 C ATOM 77 CD2 PHE A 32 -2.487 14.807 -4.750 1.00 0.00 C ATOM 78 CE1 PHE A 32 -1.350 12.315 -4.996 1.00 0.00 C ATOM 79 CE2 PHE A 32 -1.921 14.379 -5.979 1.00 0.00 C ATOM 80 CZ PHE A 32 -1.365 13.141 -6.076 1.00 0.00 C ATOM 0 H PHE A 32 -2.774 13.009 -0.396 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.076 15.010 -1.693 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -3.748 13.665 -1.970 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.697 15.326 -2.527 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.907 12.089 -2.908 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.930 15.789 -4.673 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.907 11.333 -5.073 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -1.932 15.035 -6.837 1.00 0.00 H new ATOM 0 HZ PHE A 32 -0.935 12.814 -7.011 1.00 0.00 H new ATOM 90 N SER A 33 -2.443 15.877 0.842 1.00 0.00 N ATOM 91 CA SER A 33 -2.860 16.959 1.717 1.00 0.00 C ATOM 92 C SER A 33 -1.641 17.563 2.420 1.00 0.00 C ATOM 93 O SER A 33 -1.521 18.782 2.523 1.00 0.00 O ATOM 94 CB SER A 33 -3.880 16.472 2.748 1.00 0.00 C ATOM 95 OG SER A 33 -5.218 16.768 2.356 1.00 0.00 O ATOM 0 H SER A 33 -2.094 15.049 1.324 1.00 0.00 H new ATOM 0 HA SER A 33 -3.338 17.726 1.108 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.772 15.396 2.885 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.673 16.938 3.711 1.00 0.00 H new ATOM 0 HG SER A 33 -5.839 16.440 3.039 1.00 0.00 H new ATOM 101 N CYS A 34 -0.769 16.680 2.883 1.00 0.00 N ATOM 102 CA CYS A 34 0.435 17.111 3.573 1.00 0.00 C ATOM 103 C CYS A 34 1.634 16.842 2.660 1.00 0.00 C ATOM 104 O CYS A 34 2.622 17.574 2.696 1.00 0.00 O ATOM 105 CB CYS A 34 0.587 16.420 4.930 1.00 0.00 C ATOM 106 SG CYS A 34 0.552 14.603 4.717 1.00 0.00 S ATOM 0 H CYS A 34 -0.872 15.669 2.794 1.00 0.00 H new ATOM 0 HA CYS A 34 0.373 18.178 3.786 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.525 16.721 5.397 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.216 16.731 5.598 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.592 14.247 4.212 1.00 0.00 H new ATOM 111 N GLY A 35 1.506 15.793 1.862 1.00 0.00 N ATOM 112 CA GLY A 35 2.566 15.419 0.941 1.00 0.00 C ATOM 113 C GLY A 35 3.523 14.414 1.585 1.00 0.00 C ATOM 114 O GLY A 35 4.692 14.336 1.209 1.00 0.00 O ATOM 0 H GLY A 35 0.684 15.190 1.834 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.133 14.987 0.039 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.118 16.308 0.636 1.00 0.00 H new ATOM 118 N LYS A 36 2.991 13.670 2.544 1.00 0.00 N ATOM 119 CA LYS A 36 3.783 12.672 3.243 1.00 0.00 C ATOM 120 C LYS A 36 3.448 11.284 2.694 1.00 0.00 C ATOM 121 O LYS A 36 2.673 11.158 1.748 1.00 0.00 O ATOM 122 CB LYS A 36 3.590 12.799 4.755 1.00 0.00 C ATOM 123 CG LYS A 36 4.912 12.582 5.497 1.00 0.00 C ATOM 124 CD LYS A 36 4.773 11.484 6.553 1.00 0.00 C ATOM 125 CE LYS A 36 6.033 11.393 7.417 1.00 0.00 C ATOM 126 NZ LYS A 36 6.091 12.521 8.370 1.00 0.00 N ATOM 0 H LYS A 36 2.021 13.738 2.853 1.00 0.00 H new ATOM 0 HA LYS A 36 4.846 12.836 3.066 1.00 0.00 H new ATOM 0 HB2 LYS A 36 3.193 13.786 4.993 1.00 0.00 H new ATOM 0 HB3 LYS A 36 2.855 12.069 5.094 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.692 12.311 4.786 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.223 13.512 5.973 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.908 11.689 7.184 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.592 10.526 6.065 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.040 10.449 7.961 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.918 11.401 6.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.831 12.340 9.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.310 13.398 7.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.172 12.619 8.848 1.00 0.00 H new ATOM 140 N THR A 37 4.049 10.278 3.313 1.00 0.00 N ATOM 141 CA THR A 37 3.823 8.903 2.898 1.00 0.00 C ATOM 142 C THR A 37 3.326 8.066 4.077 1.00 0.00 C ATOM 143 O THR A 37 3.722 8.296 5.219 1.00 0.00 O ATOM 144 CB THR A 37 5.121 8.377 2.283 1.00 0.00 C ATOM 145 OG1 THR A 37 5.950 8.096 3.408 1.00 0.00 O ATOM 146 CG2 THR A 37 5.887 9.457 1.516 1.00 0.00 C ATOM 0 H THR A 37 4.691 10.387 4.098 1.00 0.00 H new ATOM 0 HA THR A 37 3.040 8.840 2.143 1.00 0.00 H new ATOM 0 HB THR A 37 4.894 7.548 1.612 1.00 0.00 H new ATOM 0 HG1 THR A 37 6.813 7.748 3.100 1.00 0.00 H new ATOM 0 HG21 THR A 37 6.800 9.030 1.100 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.264 9.840 0.707 1.00 0.00 H new ATOM 0 HG23 THR A 37 6.143 10.272 2.193 1.00 0.00 H new ATOM 154 N GLY A 38 2.465 7.109 3.761 1.00 0.00 N ATOM 155 CA GLY A 38 1.909 6.235 4.780 1.00 0.00 C ATOM 156 C GLY A 38 0.398 6.438 4.911 1.00 0.00 C ATOM 157 O GLY A 38 -0.233 5.872 5.803 1.00 0.00 O ATOM 0 H GLY A 38 2.139 6.920 2.813 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.119 5.196 4.527 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.391 6.434 5.737 1.00 0.00 H new ATOM 161 N HIS A 39 -0.139 7.247 4.010 1.00 0.00 N ATOM 162 CA HIS A 39 -1.564 7.532 4.014 1.00 0.00 C ATOM 163 C HIS A 39 -1.915 8.412 2.813 1.00 0.00 C ATOM 164 O HIS A 39 -1.063 9.135 2.298 1.00 0.00 O ATOM 165 CB HIS A 39 -1.990 8.151 5.347 1.00 0.00 C ATOM 166 CG HIS A 39 -1.465 9.549 5.571 1.00 0.00 C ATOM 167 ND1 HIS A 39 -0.205 9.802 6.087 1.00 0.00 N ATOM 168 CD2 HIS A 39 -2.040 10.764 5.345 1.00 0.00 C ATOM 169 CE1 HIS A 39 -0.041 11.115 6.163 1.00 0.00 C ATOM 170 NE2 HIS A 39 -1.179 11.709 5.703 1.00 0.00 N ATOM 0 H HIS A 39 0.387 7.714 3.272 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.125 6.602 3.915 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.079 8.171 5.395 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.647 7.511 6.159 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.480 9.098 6.362 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.029 10.930 4.943 1.00 0.00 H new ATOM 0 HE1 HIS A 39 0.839 11.625 6.526 1.00 0.00 H new ATOM 178 N ILE A 40 -3.170 8.321 2.400 1.00 0.00 N ATOM 179 CA ILE A 40 -3.644 9.099 1.268 1.00 0.00 C ATOM 180 C ILE A 40 -4.378 10.340 1.780 1.00 0.00 C ATOM 181 O ILE A 40 -4.798 10.385 2.936 1.00 0.00 O ATOM 182 CB ILE A 40 -4.487 8.228 0.334 1.00 0.00 C ATOM 183 CG1 ILE A 40 -3.667 7.058 -0.213 1.00 0.00 C ATOM 184 CG2 ILE A 40 -5.107 9.066 -0.787 1.00 0.00 C ATOM 185 CD1 ILE A 40 -4.047 5.750 0.484 1.00 0.00 C ATOM 0 H ILE A 40 -3.874 7.720 2.829 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.804 9.449 0.668 1.00 0.00 H new ATOM 0 HB ILE A 40 -5.308 7.804 0.912 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -3.832 6.964 -1.286 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.605 7.255 -0.070 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.701 8.423 -1.436 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.747 9.835 -0.355 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.315 9.538 -1.369 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -3.450 4.934 0.077 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.858 5.839 1.554 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.104 5.543 0.318 1.00 0.00 H new ATOM 197 N LYS A 41 -4.511 11.317 0.895 1.00 0.00 N ATOM 198 CA LYS A 41 -5.187 12.555 1.244 1.00 0.00 C ATOM 199 C LYS A 41 -6.527 12.231 1.908 1.00 0.00 C ATOM 200 O LYS A 41 -6.806 12.698 3.011 1.00 0.00 O ATOM 201 CB LYS A 41 -5.313 13.461 0.016 1.00 0.00 C ATOM 202 CG LYS A 41 -6.499 14.416 0.159 1.00 0.00 C ATOM 203 CD LYS A 41 -7.704 13.917 -0.641 1.00 0.00 C ATOM 204 CE LYS A 41 -7.587 14.316 -2.113 1.00 0.00 C ATOM 205 NZ LYS A 41 -8.917 14.286 -2.765 1.00 0.00 N ATOM 0 H LYS A 41 -4.162 11.276 -0.063 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.599 13.118 1.969 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.394 14.033 -0.114 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.438 12.851 -0.879 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.770 14.510 1.211 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.214 15.410 -0.187 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -7.776 12.832 -0.559 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.621 14.330 -0.220 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.159 15.315 -2.192 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.908 13.636 -2.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.820 14.559 -3.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.311 13.325 -2.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.555 14.952 -2.284 1.00 0.00 H new ATOM 219 N ARG A 42 -7.320 11.432 1.208 1.00 0.00 N ATOM 220 CA ARG A 42 -8.623 11.040 1.716 1.00 0.00 C ATOM 221 C ARG A 42 -8.477 10.341 3.069 1.00 0.00 C ATOM 222 O ARG A 42 -9.367 10.421 3.914 1.00 0.00 O ATOM 223 CB ARG A 42 -9.336 10.103 0.739 1.00 0.00 C ATOM 224 CG ARG A 42 -10.852 10.158 0.934 1.00 0.00 C ATOM 225 CD ARG A 42 -11.577 10.184 -0.414 1.00 0.00 C ATOM 226 NE ARG A 42 -13.010 9.865 -0.224 1.00 0.00 N ATOM 227 CZ ARG A 42 -13.830 9.474 -1.209 1.00 0.00 C ATOM 228 NH1 ARG A 42 -13.363 9.350 -2.459 1.00 0.00 N ATOM 229 NH2 ARG A 42 -15.115 9.204 -0.944 1.00 0.00 N ATOM 0 H ARG A 42 -7.085 11.046 0.294 1.00 0.00 H new ATOM 0 HA ARG A 42 -9.219 11.945 1.834 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -9.087 10.382 -0.285 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -8.984 9.082 0.886 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -11.180 9.293 1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -11.116 11.044 1.511 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -11.473 11.167 -0.874 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -11.123 9.464 -1.095 1.00 0.00 H new ATOM 0 HE ARG A 42 -13.398 9.948 0.716 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.384 9.553 -2.660 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -13.987 9.052 -3.209 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -15.470 9.296 0.008 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -15.739 8.906 -1.694 1.00 0.00 H new ATOM 243 N ASP A 43 -7.347 9.668 3.232 1.00 0.00 N ATOM 244 CA ASP A 43 -7.073 8.955 4.468 1.00 0.00 C ATOM 245 C ASP A 43 -6.605 9.948 5.533 1.00 0.00 C ATOM 246 O ASP A 43 -6.680 9.664 6.727 1.00 0.00 O ATOM 247 CB ASP A 43 -5.964 7.918 4.271 1.00 0.00 C ATOM 248 CG ASP A 43 -6.117 7.036 3.030 1.00 0.00 C ATOM 249 OD1 ASP A 43 -7.160 7.180 2.356 1.00 0.00 O ATOM 250 OD2 ASP A 43 -5.188 6.237 2.784 1.00 0.00 O ATOM 0 H ASP A 43 -6.611 9.602 2.529 1.00 0.00 H new ATOM 0 HA ASP A 43 -7.989 8.451 4.776 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -5.007 8.437 4.213 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.926 7.277 5.152 1.00 0.00 H new ATOM 255 N CYS A 44 -6.135 11.095 5.062 1.00 0.00 N ATOM 256 CA CYS A 44 -5.656 12.132 5.960 1.00 0.00 C ATOM 257 C CYS A 44 -6.870 12.859 6.543 1.00 0.00 C ATOM 258 O CYS A 44 -7.508 13.657 5.858 1.00 0.00 O ATOM 259 CB CYS A 44 -4.700 13.094 5.252 1.00 0.00 C ATOM 260 SG CYS A 44 -3.585 13.878 6.473 1.00 0.00 S ATOM 0 H CYS A 44 -6.076 11.328 4.071 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.081 11.681 6.769 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.115 12.556 4.506 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.267 13.859 4.721 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.448 13.247 6.490 1.00 0.00 H new