USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 107 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+ 178:sc= -0.278 (180deg=-0.291) USER MOD Single : A 2 TYR OH : rot -117:sc= 1.35 USER MOD Single : A 5 MET CE :methyl 170:sc= 0 (180deg=-0.104) USER MOD Single : A 10 TYR OH : rot -74:sc= 0.389 USER MOD Single : A 11 CYS SG : rot 130:sc= -0.396 USER MOD Single : A 13 CYS SG : rot 88:sc= 1.95 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.249 -0.079 -0.043 1.00 32.54 N ATOM 2 CA VAL A 1 2.068 0.076 -1.239 1.00 10.23 C ATOM 3 C VAL A 1 1.258 0.668 -2.386 1.00 53.05 C ATOM 4 O VAL A 1 1.809 1.038 -3.423 1.00 41.03 O ATOM 5 CB VAL A 1 2.667 -1.270 -1.688 1.00 54.01 C ATOM 6 CG1 VAL A 1 1.569 -2.211 -2.161 1.00 63.21 C ATOM 7 CG2 VAL A 1 3.703 -1.054 -2.781 1.00 15.42 C ATOM 0 H1 VAL A 1 1.816 -0.515 0.712 1.00 32.54 H new ATOM 0 H2 VAL A 1 0.913 0.854 0.271 1.00 32.54 H new ATOM 0 H3 VAL A 1 0.433 -0.686 -0.258 1.00 32.54 H new ATOM 0 HA VAL A 1 2.879 0.757 -0.981 1.00 10.23 H new ATOM 0 HB VAL A 1 3.164 -1.730 -0.834 1.00 54.01 H new ATOM 0 HG11 VAL A 1 2.011 -3.157 -2.474 1.00 63.21 H new ATOM 0 HG12 VAL A 1 0.867 -2.390 -1.346 1.00 63.21 H new ATOM 0 HG13 VAL A 1 1.041 -1.761 -3.002 1.00 63.21 H new ATOM 0 HG21 VAL A 1 4.116 -2.016 -3.086 1.00 15.42 H new ATOM 0 HG22 VAL A 1 3.232 -0.573 -3.638 1.00 15.42 H new ATOM 0 HG23 VAL A 1 4.504 -0.419 -2.403 1.00 15.42 H new ATOM 17 N TYR A 2 -0.054 0.755 -2.194 1.00 43.11 N ATOM 18 CA TYR A 2 -0.941 1.301 -3.214 1.00 73.52 C ATOM 19 C TYR A 2 -1.699 2.514 -2.685 1.00 3.53 C ATOM 20 O TYR A 2 -2.925 2.515 -2.578 1.00 12.14 O ATOM 21 CB TYR A 2 -1.931 0.233 -3.683 1.00 30.41 C ATOM 22 CG TYR A 2 -2.447 0.459 -5.086 1.00 11.41 C ATOM 23 CD1 TYR A 2 -1.765 -0.041 -6.188 1.00 20.22 C ATOM 24 CD2 TYR A 2 -3.618 1.174 -5.309 1.00 61.33 C ATOM 25 CE1 TYR A 2 -2.233 0.164 -7.471 1.00 44.43 C ATOM 26 CE2 TYR A 2 -4.094 1.383 -6.589 1.00 62.12 C ATOM 27 CZ TYR A 2 -3.397 0.877 -7.667 1.00 34.21 C ATOM 28 OH TYR A 2 -3.867 1.082 -8.944 1.00 13.52 O ATOM 0 H TYR A 2 -0.526 0.454 -1.341 1.00 43.11 H new ATOM 0 HA TYR A 2 -0.329 1.618 -4.059 1.00 73.52 H new ATOM 0 HB2 TYR A 2 -1.449 -0.743 -3.635 1.00 30.41 H new ATOM 0 HB3 TYR A 2 -2.776 0.205 -2.994 1.00 30.41 H new ATOM 0 HD1 TYR A 2 -0.853 -0.600 -6.039 1.00 20.22 H new ATOM 0 HD2 TYR A 2 -4.165 1.573 -4.467 1.00 61.33 H new ATOM 0 HE1 TYR A 2 -1.690 -0.232 -8.317 1.00 44.43 H new ATOM 0 HE2 TYR A 2 -5.006 1.939 -6.745 1.00 62.12 H new ATOM 0 HH TYR A 2 -3.869 2.042 -9.142 1.00 13.52 H new ATOM 38 N PRO A 3 -0.951 3.575 -2.346 1.00 0.23 N ATOM 39 CA PRO A 3 -1.529 4.817 -1.823 1.00 32.32 C ATOM 40 C PRO A 3 -2.311 5.584 -2.884 1.00 34.44 C ATOM 41 O PRO A 3 -2.811 6.680 -2.630 1.00 5.15 O ATOM 42 CB PRO A 3 -0.304 5.619 -1.378 1.00 22.22 C ATOM 43 CG PRO A 3 0.813 5.100 -2.216 1.00 42.52 C ATOM 44 CD PRO A 3 0.516 3.645 -2.447 1.00 64.53 C ATOM 0 HA PRO A 3 -2.245 4.628 -1.023 1.00 32.32 H new ATOM 0 HB2 PRO A 3 -0.452 6.688 -1.534 1.00 22.22 H new ATOM 0 HB3 PRO A 3 -0.102 5.477 -0.316 1.00 22.22 H new ATOM 0 HG2 PRO A 3 0.876 5.640 -3.161 1.00 42.52 H new ATOM 0 HG3 PRO A 3 1.771 5.227 -1.712 1.00 42.52 H new ATOM 0 HD2 PRO A 3 0.868 3.314 -3.424 1.00 64.53 H new ATOM 0 HD3 PRO A 3 1.000 3.013 -1.703 1.00 64.53 H new ATOM 52 N PHE A 4 -2.415 5.000 -4.073 1.00 51.10 N ATOM 53 CA PHE A 4 -3.137 5.629 -5.173 1.00 4.40 C ATOM 54 C PHE A 4 -4.631 5.703 -4.872 1.00 3.23 C ATOM 55 O PHE A 4 -5.061 6.447 -3.991 1.00 41.41 O ATOM 56 CB PHE A 4 -2.905 4.855 -6.472 1.00 45.32 C ATOM 57 CG PHE A 4 -1.455 4.584 -6.757 1.00 71.34 C ATOM 58 CD1 PHE A 4 -0.814 3.499 -6.182 1.00 23.40 C ATOM 59 CD2 PHE A 4 -0.734 5.413 -7.601 1.00 51.12 C ATOM 60 CE1 PHE A 4 0.520 3.247 -6.442 1.00 41.02 C ATOM 61 CE2 PHE A 4 0.600 5.166 -7.865 1.00 50.25 C ATOM 62 CZ PHE A 4 1.228 4.081 -7.286 1.00 15.01 C ATOM 0 H PHE A 4 -2.009 4.092 -4.300 1.00 51.10 H new ATOM 0 HA PHE A 4 -2.757 6.644 -5.290 1.00 4.40 H new ATOM 0 HB2 PHE A 4 -3.441 3.907 -6.421 1.00 45.32 H new ATOM 0 HB3 PHE A 4 -3.331 5.418 -7.302 1.00 45.32 H new ATOM 0 HD1 PHE A 4 -1.363 2.842 -5.523 1.00 23.40 H new ATOM 0 HD2 PHE A 4 -1.220 6.262 -8.058 1.00 51.12 H new ATOM 0 HE1 PHE A 4 1.009 2.399 -5.986 1.00 41.02 H new ATOM 0 HE2 PHE A 4 1.151 5.821 -8.524 1.00 50.25 H new ATOM 0 HZ PHE A 4 2.270 3.885 -7.492 1.00 15.01 H new ATOM 72 N MET A 5 -5.416 4.926 -5.610 1.00 72.01 N ATOM 73 CA MET A 5 -6.862 4.902 -5.422 1.00 11.50 C ATOM 74 C MET A 5 -7.218 4.928 -3.939 1.00 22.12 C ATOM 75 O MET A 5 -8.205 5.544 -3.539 1.00 14.33 O ATOM 76 CB MET A 5 -7.464 3.660 -6.081 1.00 64.14 C ATOM 77 CG MET A 5 -8.299 3.970 -7.313 1.00 61.30 C ATOM 78 SD MET A 5 -8.378 2.585 -8.465 1.00 31.32 S ATOM 79 CE MET A 5 -9.099 1.319 -7.423 1.00 74.20 C ATOM 0 H MET A 5 -5.076 4.305 -6.344 1.00 72.01 H new ATOM 0 HA MET A 5 -7.279 5.792 -5.894 1.00 11.50 H new ATOM 0 HB2 MET A 5 -6.659 2.980 -6.360 1.00 64.14 H new ATOM 0 HB3 MET A 5 -8.085 3.137 -5.353 1.00 64.14 H new ATOM 0 HG2 MET A 5 -9.309 4.239 -7.004 1.00 61.30 H new ATOM 0 HG3 MET A 5 -7.880 4.838 -7.822 1.00 61.30 H new ATOM 0 HE1 MET A 5 -9.375 0.459 -8.033 1.00 74.20 H new ATOM 0 HE2 MET A 5 -8.374 1.011 -6.670 1.00 74.20 H new ATOM 0 HE3 MET A 5 -9.987 1.715 -6.931 1.00 74.20 H new ATOM 89 N TRP A 6 -6.408 4.255 -3.129 1.00 40.15 N ATOM 90 CA TRP A 6 -6.638 4.201 -1.690 1.00 74.12 C ATOM 91 C TRP A 6 -7.079 5.560 -1.158 1.00 3.01 C ATOM 92 O TRP A 6 -8.249 5.762 -0.838 1.00 12.34 O ATOM 93 CB TRP A 6 -5.371 3.742 -0.967 1.00 52.10 C ATOM 94 CG TRP A 6 -5.503 2.388 -0.339 1.00 30.31 C ATOM 95 CD1 TRP A 6 -5.037 1.204 -0.837 1.00 53.40 C ATOM 96 CD2 TRP A 6 -6.145 2.078 0.903 1.00 63.21 C ATOM 97 NE1 TRP A 6 -5.351 0.177 0.020 1.00 0.54 N ATOM 98 CE2 TRP A 6 -6.029 0.687 1.096 1.00 55.14 C ATOM 99 CE3 TRP A 6 -6.803 2.840 1.872 1.00 74.44 C ATOM 100 CZ2 TRP A 6 -6.550 0.046 2.216 1.00 20.34 C ATOM 101 CZ3 TRP A 6 -7.320 2.201 2.983 1.00 3.43 C ATOM 102 CH2 TRP A 6 -7.190 0.816 3.149 1.00 51.02 C ATOM 0 H TRP A 6 -5.586 3.739 -3.444 1.00 40.15 H new ATOM 0 HA TRP A 6 -7.435 3.482 -1.501 1.00 74.12 H new ATOM 0 HB2 TRP A 6 -4.542 3.727 -1.675 1.00 52.10 H new ATOM 0 HB3 TRP A 6 -5.118 4.469 -0.196 1.00 52.10 H new ATOM 0 HD1 TRP A 6 -4.501 1.092 -1.768 1.00 53.40 H new ATOM 0 HE1 TRP A 6 -5.117 -0.806 -0.122 1.00 0.54 H new ATOM 0 HE3 TRP A 6 -6.906 3.909 1.755 1.00 74.44 H new ATOM 0 HZ2 TRP A 6 -6.453 -1.022 2.344 1.00 20.34 H new ATOM 0 HZ3 TRP A 6 -7.833 2.780 3.737 1.00 3.43 H new ATOM 0 HH2 TRP A 6 -7.603 0.347 4.030 1.00 51.02 H new ATOM 113 N GLY A 7 -6.133 6.490 -1.066 1.00 24.11 N ATOM 114 CA GLY A 7 -6.444 7.818 -0.572 1.00 3.43 C ATOM 115 C GLY A 7 -6.675 8.814 -1.691 1.00 74.10 C ATOM 116 O GLY A 7 -7.020 9.969 -1.443 1.00 22.41 O ATOM 0 H GLY A 7 -5.157 6.347 -1.325 1.00 24.11 H new ATOM 0 HA2 GLY A 7 -7.333 7.769 0.056 1.00 3.43 H new ATOM 0 HA3 GLY A 7 -5.627 8.168 0.059 1.00 3.43 H new ATOM 120 N GLY A 8 -6.484 8.366 -2.928 1.00 53.14 N ATOM 121 CA GLY A 8 -6.677 9.239 -4.071 1.00 54.33 C ATOM 122 C GLY A 8 -5.598 9.067 -5.121 1.00 40.15 C ATOM 123 O GLY A 8 -4.547 9.704 -5.051 1.00 54.04 O ATOM 0 H GLY A 8 -6.199 7.414 -3.159 1.00 53.14 H new ATOM 0 HA2 GLY A 8 -7.650 9.037 -4.518 1.00 54.33 H new ATOM 0 HA3 GLY A 8 -6.690 10.276 -3.734 1.00 54.33 H new ATOM 127 N ALA A 9 -5.856 8.202 -6.097 1.00 52.30 N ATOM 128 CA ALA A 9 -4.899 7.948 -7.166 1.00 44.52 C ATOM 129 C ALA A 9 -4.391 9.254 -7.770 1.00 31.40 C ATOM 130 O ALA A 9 -5.178 10.134 -8.120 1.00 65.24 O ATOM 131 CB ALA A 9 -5.528 7.076 -8.242 1.00 50.34 C ATOM 0 H ALA A 9 -6.720 7.665 -6.169 1.00 52.30 H new ATOM 0 HA ALA A 9 -4.047 7.420 -6.739 1.00 44.52 H new ATOM 0 HB1 ALA A 9 -4.801 6.895 -9.034 1.00 50.34 H new ATOM 0 HB2 ALA A 9 -5.835 6.125 -7.806 1.00 50.34 H new ATOM 0 HB3 ALA A 9 -6.399 7.583 -8.658 1.00 50.34 H new ATOM 137 N TYR A 10 -3.073 9.372 -7.888 1.00 54.20 N ATOM 138 CA TYR A 10 -2.461 10.572 -8.447 1.00 31.23 C ATOM 139 C TYR A 10 -1.379 10.210 -9.459 1.00 61.14 C ATOM 140 O TYR A 10 -0.517 11.028 -9.782 1.00 64.12 O ATOM 141 CB TYR A 10 -1.864 11.432 -7.331 1.00 74.14 C ATOM 142 CG TYR A 10 -1.669 10.686 -6.031 1.00 11.55 C ATOM 143 CD1 TYR A 10 -1.176 9.387 -6.019 1.00 55.21 C ATOM 144 CD2 TYR A 10 -1.978 11.281 -4.813 1.00 62.42 C ATOM 145 CE1 TYR A 10 -0.997 8.702 -4.833 1.00 61.21 C ATOM 146 CE2 TYR A 10 -1.800 10.603 -3.622 1.00 51.44 C ATOM 147 CZ TYR A 10 -1.310 9.314 -3.637 1.00 43.35 C ATOM 148 OH TYR A 10 -1.133 8.636 -2.453 1.00 64.14 O ATOM 0 H TYR A 10 -2.408 8.652 -7.604 1.00 54.20 H new ATOM 0 HA TYR A 10 -3.237 11.141 -8.959 1.00 31.23 H new ATOM 0 HB2 TYR A 10 -0.903 11.826 -7.662 1.00 74.14 H new ATOM 0 HB3 TYR A 10 -2.516 12.288 -7.155 1.00 74.14 H new ATOM 0 HD1 TYR A 10 -0.929 8.905 -6.953 1.00 55.21 H new ATOM 0 HD2 TYR A 10 -2.364 12.290 -4.797 1.00 62.42 H new ATOM 0 HE1 TYR A 10 -0.614 7.692 -4.842 1.00 61.21 H new ATOM 0 HE2 TYR A 10 -2.043 11.080 -2.684 1.00 51.44 H new ATOM 0 HH TYR A 10 -1.830 7.953 -2.360 1.00 64.14 H new ATOM 158 N CYS A 11 -1.432 8.979 -9.957 1.00 44.40 N ATOM 159 CA CYS A 11 -0.456 8.507 -10.934 1.00 14.25 C ATOM 160 C CYS A 11 -1.152 7.884 -12.139 1.00 52.34 C ATOM 161 O CYS A 11 -1.596 8.589 -13.046 1.00 14.32 O ATOM 162 CB CYS A 11 0.487 7.489 -10.292 1.00 21.04 C ATOM 163 SG CYS A 11 1.770 8.225 -9.251 1.00 34.31 S ATOM 0 H CYS A 11 -2.140 8.290 -9.701 1.00 44.40 H new ATOM 0 HA CYS A 11 0.124 9.364 -11.275 1.00 14.25 H new ATOM 0 HB2 CYS A 11 -0.100 6.795 -9.691 1.00 21.04 H new ATOM 0 HB3 CYS A 11 0.964 6.905 -11.079 1.00 21.04 H new ATOM 0 HG CYS A 11 1.789 7.627 -8.097 1.00 34.31 H new ATOM 169 N PHE A 12 -1.242 6.558 -12.144 1.00 51.54 N ATOM 170 CA PHE A 12 -1.881 5.840 -13.240 1.00 74.34 C ATOM 171 C PHE A 12 -3.254 6.430 -13.550 1.00 72.41 C ATOM 172 O PHE A 12 -3.813 6.200 -14.623 1.00 63.45 O ATOM 173 CB PHE A 12 -2.018 4.356 -12.894 1.00 60.41 C ATOM 174 CG PHE A 12 -3.055 4.078 -11.843 1.00 42.15 C ATOM 175 CD1 PHE A 12 -3.133 4.862 -10.704 1.00 41.51 C ATOM 176 CD2 PHE A 12 -3.951 3.032 -11.995 1.00 50.30 C ATOM 177 CE1 PHE A 12 -4.086 4.610 -9.735 1.00 51.14 C ATOM 178 CE2 PHE A 12 -4.907 2.775 -11.030 1.00 45.41 C ATOM 179 CZ PHE A 12 -4.973 3.564 -9.898 1.00 54.43 C ATOM 0 H PHE A 12 -0.881 5.959 -11.401 1.00 51.54 H new ATOM 0 HA PHE A 12 -1.252 5.944 -14.124 1.00 74.34 H new ATOM 0 HB2 PHE A 12 -2.271 3.802 -13.798 1.00 60.41 H new ATOM 0 HB3 PHE A 12 -1.054 3.981 -12.550 1.00 60.41 H new ATOM 0 HD1 PHE A 12 -2.441 5.680 -10.571 1.00 41.51 H new ATOM 0 HD2 PHE A 12 -3.902 2.411 -12.877 1.00 50.30 H new ATOM 0 HE1 PHE A 12 -4.137 5.230 -8.852 1.00 51.14 H new ATOM 0 HE2 PHE A 12 -5.601 1.958 -11.161 1.00 45.41 H new ATOM 0 HZ PHE A 12 -5.717 3.363 -9.142 1.00 54.43 H new ATOM 189 N CYS A 13 -3.792 7.190 -12.603 1.00 21.01 N ATOM 190 CA CYS A 13 -5.100 7.812 -12.773 1.00 11.41 C ATOM 191 C CYS A 13 -4.960 9.307 -13.043 1.00 71.10 C ATOM 192 O CYS A 13 -5.899 9.955 -13.505 1.00 53.01 O ATOM 193 CB CYS A 13 -5.962 7.585 -11.530 1.00 25.11 C ATOM 194 SG CYS A 13 -6.708 5.941 -11.440 1.00 72.41 S ATOM 0 H CYS A 13 -3.343 7.390 -11.709 1.00 21.01 H new ATOM 0 HA CYS A 13 -5.586 7.349 -13.632 1.00 11.41 H new ATOM 0 HB2 CYS A 13 -5.350 7.744 -10.642 1.00 25.11 H new ATOM 0 HB3 CYS A 13 -6.754 8.333 -11.509 1.00 25.11 H new ATOM 0 HG CYS A 13 -5.889 5.125 -10.846 1.00 72.41 H new ATOM 200 N ASP A 14 -3.783 9.848 -12.750 1.00 63.13 N ATOM 201 CA ASP A 14 -3.520 11.267 -12.961 1.00 25.31 C ATOM 202 C ASP A 14 -2.303 11.466 -13.860 1.00 14.21 C ATOM 203 O ASP A 14 -2.372 12.171 -14.866 1.00 51.13 O ATOM 204 CB ASP A 14 -3.300 11.971 -11.621 1.00 62.20 C ATOM 205 CG ASP A 14 -4.481 12.831 -11.219 1.00 14.25 C ATOM 206 OD1 ASP A 14 -5.623 12.479 -11.581 1.00 74.33 O ATOM 207 OD2 ASP A 14 -4.264 13.857 -10.540 1.00 32.40 O ATOM 0 H ASP A 14 -2.996 9.326 -12.366 1.00 63.13 H new ATOM 0 HA ASP A 14 -4.389 11.703 -13.454 1.00 25.31 H new ATOM 0 HB2 ASP A 14 -3.117 11.225 -10.848 1.00 62.20 H new ATOM 0 HB3 ASP A 14 -2.406 12.592 -11.682 1.00 62.20 H new ATOM 212 N ALA A 15 -1.191 10.841 -13.489 1.00 4.42 N ATOM 213 CA ALA A 15 0.040 10.950 -14.262 1.00 23.41 C ATOM 214 C ALA A 15 -0.248 10.930 -15.759 1.00 72.31 C ATOM 215 O ALA A 15 0.318 11.714 -16.520 1.00 23.15 O ATOM 216 CB ALA A 15 0.997 9.825 -13.892 1.00 15.42 C ATOM 0 H ALA A 15 -1.117 10.254 -12.658 1.00 4.42 H new ATOM 0 HA ALA A 15 0.508 11.905 -14.021 1.00 23.41 H new ATOM 0 HB1 ALA A 15 1.912 9.919 -14.477 1.00 15.42 H new ATOM 0 HB2 ALA A 15 1.237 9.886 -12.830 1.00 15.42 H new ATOM 0 HB3 ALA A 15 0.528 8.864 -14.104 1.00 15.42 H new ATOM 222 N GLU A 16 -1.132 10.028 -16.175 1.00 60.10 N ATOM 223 CA GLU A 16 -1.493 9.906 -17.582 1.00 55.14 C ATOM 224 C GLU A 16 -2.893 10.459 -17.834 1.00 73.14 C ATOM 225 O GLU A 16 -3.230 10.837 -18.956 1.00 32.34 O ATOM 226 CB GLU A 16 -1.424 8.443 -18.025 1.00 44.11 C ATOM 227 CG GLU A 16 -1.096 8.268 -19.498 1.00 62.04 C ATOM 228 CD GLU A 16 -2.335 8.243 -20.373 1.00 24.44 C ATOM 229 OE1 GLU A 16 -3.363 7.689 -19.930 1.00 3.41 O ATOM 230 OE2 GLU A 16 -2.275 8.777 -21.500 1.00 72.41 O ATOM 0 H GLU A 16 -1.611 9.372 -15.558 1.00 60.10 H new ATOM 0 HA GLU A 16 -0.780 10.489 -18.165 1.00 55.14 H new ATOM 0 HB2 GLU A 16 -0.670 7.927 -17.430 1.00 44.11 H new ATOM 0 HB3 GLU A 16 -2.380 7.963 -17.815 1.00 44.11 H new ATOM 0 HG2 GLU A 16 -0.445 9.080 -19.820 1.00 62.04 H new ATOM 0 HG3 GLU A 16 -0.540 7.340 -19.635 1.00 62.04 H new