USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 117 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 22:sc= 0.27 USER MOD Single : A 8 CYS SG : rot -156:sc= 0.354 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0354 USER MOD Single : A 14 CYS SG : rot 41:sc= 0.0333 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 4 0.163 5.386 -5.431 1.00 42.35 N ATOM 38 CA PRO A 4 -0.592 6.468 -4.793 1.00 35.13 C ATOM 39 C PRO A 4 -1.878 5.971 -4.141 1.00 73.42 C ATOM 40 O PRO A 4 -2.312 6.499 -3.117 1.00 71.04 O ATOM 41 CB PRO A 4 -0.912 7.412 -5.955 1.00 31.43 C ATOM 42 CG PRO A 4 -0.892 6.543 -7.165 1.00 31.23 C ATOM 43 CD PRO A 4 0.147 5.488 -6.900 1.00 51.54 C ATOM 0 HA PRO A 4 -0.028 6.938 -3.988 1.00 35.13 H new ATOM 0 HB2 PRO A 4 -1.885 7.886 -5.824 1.00 31.43 H new ATOM 0 HB3 PRO A 4 -0.175 8.212 -6.030 1.00 31.43 H new ATOM 0 HG2 PRO A 4 -1.870 6.093 -7.339 1.00 31.23 H new ATOM 0 HG3 PRO A 4 -0.644 7.120 -8.056 1.00 31.23 H new ATOM 0 HD2 PRO A 4 -0.117 4.538 -7.366 1.00 51.54 H new ATOM 0 HD3 PRO A 4 1.122 5.776 -7.293 1.00 51.54 H new ATOM 51 N VAL A 5 -2.484 4.951 -4.741 1.00 20.51 N ATOM 52 CA VAL A 5 -3.720 4.381 -4.218 1.00 22.43 C ATOM 53 C VAL A 5 -3.544 3.918 -2.776 1.00 34.22 C ATOM 54 O VAL A 5 -2.462 4.038 -2.201 1.00 50.44 O ATOM 55 CB VAL A 5 -4.195 3.191 -5.073 1.00 33.01 C ATOM 56 CG1 VAL A 5 -4.338 3.604 -6.530 1.00 20.21 C ATOM 57 CG2 VAL A 5 -3.236 2.018 -4.934 1.00 13.42 C ATOM 0 H VAL A 5 -2.139 4.503 -5.590 1.00 20.51 H new ATOM 0 HA VAL A 5 -4.473 5.169 -4.255 1.00 22.43 H new ATOM 0 HB VAL A 5 -5.174 2.875 -4.712 1.00 33.01 H new ATOM 0 HG11 VAL A 5 -4.674 2.751 -7.119 1.00 20.21 H new ATOM 0 HG12 VAL A 5 -5.067 4.410 -6.610 1.00 20.21 H new ATOM 0 HG13 VAL A 5 -3.375 3.948 -6.907 1.00 20.21 H new ATOM 0 HG21 VAL A 5 -3.587 1.186 -5.545 1.00 13.42 H new ATOM 0 HG22 VAL A 5 -2.243 2.319 -5.267 1.00 13.42 H new ATOM 0 HG23 VAL A 5 -3.190 1.707 -3.890 1.00 13.42 H new ATOM 67 N TYR A 6 -4.615 3.387 -2.196 1.00 55.52 N ATOM 68 CA TYR A 6 -4.581 2.908 -0.820 1.00 20.33 C ATOM 69 C TYR A 6 -3.430 1.928 -0.613 1.00 72.41 C ATOM 70 O TYR A 6 -3.024 1.224 -1.538 1.00 62.42 O ATOM 71 CB TYR A 6 -5.908 2.238 -0.458 1.00 25.24 C ATOM 72 CG TYR A 6 -7.121 3.069 -0.806 1.00 51.55 C ATOM 73 CD1 TYR A 6 -7.549 4.093 0.030 1.00 55.33 C ATOM 74 CD2 TYR A 6 -7.840 2.831 -1.971 1.00 42.23 C ATOM 75 CE1 TYR A 6 -8.658 4.855 -0.284 1.00 50.54 C ATOM 76 CE2 TYR A 6 -8.949 3.589 -2.294 1.00 45.32 C ATOM 77 CZ TYR A 6 -9.354 4.600 -1.448 1.00 22.04 C ATOM 78 OH TYR A 6 -10.459 5.356 -1.765 1.00 43.40 O ATOM 0 H TYR A 6 -5.518 3.278 -2.658 1.00 55.52 H new ATOM 0 HA TYR A 6 -4.425 3.767 -0.167 1.00 20.33 H new ATOM 0 HB2 TYR A 6 -5.974 1.280 -0.974 1.00 25.24 H new ATOM 0 HB3 TYR A 6 -5.918 2.026 0.611 1.00 25.24 H new ATOM 0 HD1 TYR A 6 -7.006 4.297 0.941 1.00 55.33 H new ATOM 0 HD2 TYR A 6 -7.526 2.040 -2.636 1.00 42.23 H new ATOM 0 HE1 TYR A 6 -8.978 5.646 0.378 1.00 50.54 H new ATOM 0 HE2 TYR A 6 -9.496 3.391 -3.204 1.00 45.32 H new ATOM 0 HH TYR A 6 -10.832 5.048 -2.617 1.00 43.40 H new ATOM 88 N THR A 7 -2.908 1.887 0.609 1.00 34.10 N ATOM 89 CA THR A 7 -1.804 0.995 0.939 1.00 34.44 C ATOM 90 C THR A 7 -2.315 -0.322 1.515 1.00 44.50 C ATOM 91 O THR A 7 -3.108 -0.333 2.457 1.00 25.10 O ATOM 92 CB THR A 7 -0.840 1.644 1.950 1.00 51.13 C ATOM 93 OG1 THR A 7 -1.503 1.838 3.204 1.00 25.03 O ATOM 94 CG2 THR A 7 -0.329 2.979 1.429 1.00 60.13 C ATOM 0 H THR A 7 -3.233 2.462 1.387 1.00 34.10 H new ATOM 0 HA THR A 7 -1.267 0.799 0.011 1.00 34.44 H new ATOM 0 HB THR A 7 0.010 0.976 2.089 1.00 51.13 H new ATOM 0 HG1 THR A 7 -2.267 1.228 3.268 1.00 25.03 H new ATOM 0 HG21 THR A 7 0.350 3.419 2.160 1.00 60.13 H new ATOM 0 HG22 THR A 7 0.200 2.824 0.489 1.00 60.13 H new ATOM 0 HG23 THR A 7 -1.171 3.652 1.265 1.00 60.13 H new ATOM 102 N CYS A 8 -1.855 -1.430 0.944 1.00 43.43 N ATOM 103 CA CYS A 8 -2.264 -2.752 1.400 1.00 70.31 C ATOM 104 C CYS A 8 -1.115 -3.462 2.110 1.00 32.33 C ATOM 105 O CYS A 8 0.039 -3.045 2.016 1.00 62.24 O ATOM 106 CB CYS A 8 -2.746 -3.596 0.218 1.00 14.30 C ATOM 107 SG CYS A 8 -4.019 -4.825 0.652 1.00 24.22 S ATOM 0 H CYS A 8 -1.198 -1.438 0.164 1.00 43.43 H new ATOM 0 HA CYS A 8 -3.084 -2.627 2.107 1.00 70.31 H new ATOM 0 HB2 CYS A 8 -3.144 -2.933 -0.550 1.00 14.30 H new ATOM 0 HB3 CYS A 8 -1.891 -4.113 -0.218 1.00 14.30 H new ATOM 0 HG CYS A 8 -4.006 -5.790 -0.219 1.00 24.22 H new ATOM 112 N ARG A 9 -1.440 -4.537 2.821 1.00 34.12 N ATOM 113 CA ARG A 9 -0.437 -5.305 3.548 1.00 4.33 C ATOM 114 C ARG A 9 0.722 -5.689 2.633 1.00 4.51 C ATOM 115 O ARG A 9 0.606 -5.683 1.407 1.00 31.14 O ATOM 116 CB ARG A 9 -1.064 -6.564 4.150 1.00 3.52 C ATOM 117 CG ARG A 9 -1.655 -6.348 5.534 1.00 44.32 C ATOM 118 CD ARG A 9 -2.961 -5.572 5.467 1.00 43.20 C ATOM 119 NE ARG A 9 -3.842 -5.886 6.588 1.00 31.13 N ATOM 120 CZ ARG A 9 -4.898 -5.152 6.921 1.00 30.12 C ATOM 121 NH1 ARG A 9 -5.203 -4.068 6.222 1.00 4.51 N ATOM 122 NH2 ARG A 9 -5.652 -5.503 7.955 1.00 11.01 N ATOM 0 H ARG A 9 -2.391 -4.896 2.909 1.00 34.12 H new ATOM 0 HA ARG A 9 -0.051 -4.680 4.353 1.00 4.33 H new ATOM 0 HB2 ARG A 9 -1.846 -6.925 3.482 1.00 3.52 H new ATOM 0 HB3 ARG A 9 -0.307 -7.346 4.206 1.00 3.52 H new ATOM 0 HG2 ARG A 9 -1.828 -7.312 6.012 1.00 44.32 H new ATOM 0 HG3 ARG A 9 -0.941 -5.808 6.156 1.00 44.32 H new ATOM 0 HD2 ARG A 9 -2.748 -4.503 5.462 1.00 43.20 H new ATOM 0 HD3 ARG A 9 -3.470 -5.800 4.531 1.00 43.20 H new ATOM 0 HE ARG A 9 -3.635 -6.714 7.146 1.00 31.13 H new ATOM 0 HH11 ARG A 9 -4.626 -3.795 5.426 1.00 4.51 H new ATOM 0 HH12 ARG A 9 -6.014 -3.506 6.480 1.00 4.51 H new ATOM 0 HH21 ARG A 9 -5.421 -6.337 8.495 1.00 11.01 H new ATOM 0 HH22 ARG A 9 -6.463 -4.939 8.210 1.00 11.01 H new ATOM 136 N PRO A 10 1.869 -6.029 3.241 1.00 74.54 N ATOM 137 CA PRO A 10 3.071 -6.422 2.500 1.00 71.35 C ATOM 138 C PRO A 10 2.915 -7.777 1.818 1.00 32.40 C ATOM 139 O PRO A 10 3.249 -7.935 0.645 1.00 71.15 O ATOM 140 CB PRO A 10 4.149 -6.490 3.584 1.00 64.04 C ATOM 141 CG PRO A 10 3.403 -6.756 4.845 1.00 74.52 C ATOM 142 CD PRO A 10 2.079 -6.058 4.698 1.00 60.23 C ATOM 0 HA PRO A 10 3.300 -5.724 1.695 1.00 71.35 H new ATOM 0 HB2 PRO A 10 4.870 -7.281 3.376 1.00 64.04 H new ATOM 0 HB3 PRO A 10 4.709 -5.557 3.645 1.00 64.04 H new ATOM 0 HG2 PRO A 10 3.265 -7.826 4.998 1.00 74.52 H new ATOM 0 HG3 PRO A 10 3.950 -6.378 5.709 1.00 74.52 H new ATOM 0 HD2 PRO A 10 1.281 -6.598 5.208 1.00 60.23 H new ATOM 0 HD3 PRO A 10 2.105 -5.054 5.120 1.00 60.23 H new ATOM 150 N GLY A 11 2.404 -8.754 2.562 1.00 2.12 N ATOM 151 CA GLY A 11 2.213 -10.083 2.012 1.00 34.11 C ATOM 152 C GLY A 11 1.057 -10.144 1.033 1.00 33.55 C ATOM 153 O GLY A 11 1.105 -10.886 0.053 1.00 71.41 O ATOM 0 H GLY A 11 2.119 -8.648 3.536 1.00 2.12 H new ATOM 0 HA2 GLY A 11 3.127 -10.400 1.510 1.00 34.11 H new ATOM 0 HA3 GLY A 11 2.035 -10.787 2.825 1.00 34.11 H new ATOM 157 N GLN A 12 0.015 -9.364 1.301 1.00 33.02 N ATOM 158 CA GLN A 12 -1.159 -9.335 0.437 1.00 35.21 C ATOM 159 C GLN A 12 -1.008 -8.278 -0.652 1.00 15.14 C ATOM 160 O GLN A 12 -0.522 -7.175 -0.399 1.00 24.34 O ATOM 161 CB GLN A 12 -2.418 -9.060 1.261 1.00 15.31 C ATOM 162 CG GLN A 12 -2.752 -10.165 2.250 1.00 12.32 C ATOM 163 CD GLN A 12 -4.170 -10.067 2.778 1.00 71.22 C ATOM 164 OE1 GLN A 12 -5.130 -10.030 2.008 1.00 71.14 O ATOM 165 NE2 GLN A 12 -4.309 -10.025 4.098 1.00 73.13 N ATOM 0 H GLN A 12 -0.040 -8.744 2.109 1.00 33.02 H new ATOM 0 HA GLN A 12 -1.252 -10.311 -0.040 1.00 35.21 H new ATOM 0 HB2 GLN A 12 -2.289 -8.124 1.805 1.00 15.31 H new ATOM 0 HB3 GLN A 12 -3.262 -8.922 0.585 1.00 15.31 H new ATOM 0 HG2 GLN A 12 -2.614 -11.133 1.768 1.00 12.32 H new ATOM 0 HG3 GLN A 12 -2.053 -10.123 3.086 1.00 12.32 H new ATOM 0 HE21 GLN A 12 -3.485 -10.058 4.699 1.00 73.13 H new ATOM 0 HE22 GLN A 12 -5.239 -9.959 4.511 1.00 73.13 H new ATOM 174 N THR A 13 -1.429 -8.621 -1.865 1.00 43.13 N ATOM 175 CA THR A 13 -1.339 -7.702 -2.993 1.00 61.42 C ATOM 176 C THR A 13 -2.197 -6.464 -2.763 1.00 52.33 C ATOM 177 O THR A 13 -3.137 -6.486 -1.968 1.00 1.12 O ATOM 178 CB THR A 13 -1.776 -8.380 -4.306 1.00 14.34 C ATOM 179 OG1 THR A 13 -1.457 -9.775 -4.267 1.00 21.00 O ATOM 180 CG2 THR A 13 -1.096 -7.732 -5.502 1.00 52.50 C ATOM 0 H THR A 13 -1.836 -9.529 -2.092 1.00 43.13 H new ATOM 0 HA THR A 13 -0.294 -7.405 -3.077 1.00 61.42 H new ATOM 0 HB THR A 13 -2.854 -8.257 -4.411 1.00 14.34 H new ATOM 0 HG1 THR A 13 -1.740 -10.199 -5.104 1.00 21.00 H new ATOM 0 HG21 THR A 13 -1.420 -8.227 -6.417 1.00 52.50 H new ATOM 0 HG22 THR A 13 -1.365 -6.677 -5.546 1.00 52.50 H new ATOM 0 HG23 THR A 13 -0.015 -7.827 -5.401 1.00 52.50 H new ATOM 188 N CYS A 14 -1.869 -5.384 -3.465 1.00 12.24 N ATOM 189 CA CYS A 14 -2.610 -4.135 -3.338 1.00 11.34 C ATOM 190 C CYS A 14 -3.312 -3.783 -4.646 1.00 42.12 C ATOM 191 O CYS A 14 -2.670 -3.632 -5.685 1.00 72.24 O ATOM 192 CB CYS A 14 -1.670 -2.999 -2.929 1.00 21.00 C ATOM 193 SG CYS A 14 -0.200 -2.832 -3.992 1.00 50.21 S ATOM 0 H CYS A 14 -1.095 -5.349 -4.128 1.00 12.24 H new ATOM 0 HA CYS A 14 -3.367 -4.268 -2.565 1.00 11.34 H new ATOM 0 HB2 CYS A 14 -2.224 -2.060 -2.943 1.00 21.00 H new ATOM 0 HB3 CYS A 14 -1.346 -3.162 -1.901 1.00 21.00 H new ATOM 0 HG CYS A 14 -0.541 -3.007 -5.234 1.00 50.21 H new ATOM 198 N ALA A 15 -4.633 -3.654 -4.586 1.00 51.54 N ATOM 199 CA ALA A 15 -5.422 -3.317 -5.765 1.00 61.42 C ATOM 200 C ALA A 15 -5.952 -1.890 -5.682 1.00 34.10 C ATOM 201 O ALA A 15 -6.024 -1.307 -4.600 1.00 52.43 O ATOM 202 CB ALA A 15 -6.571 -4.301 -5.929 1.00 51.13 C ATOM 0 H ALA A 15 -5.180 -3.778 -3.734 1.00 51.54 H new ATOM 0 HA ALA A 15 -4.773 -3.384 -6.638 1.00 61.42 H new ATOM 0 HB1 ALA A 15 -7.152 -4.038 -6.813 1.00 51.13 H new ATOM 0 HB2 ALA A 15 -6.173 -5.309 -6.043 1.00 51.13 H new ATOM 0 HB3 ALA A 15 -7.212 -4.262 -5.048 1.00 51.13 H new ATOM 208 N ARG A 16 -6.322 -1.333 -6.831 1.00 31.33 N ATOM 209 CA ARG A 16 -6.844 0.027 -6.887 1.00 72.34 C ATOM 210 C ARG A 16 -8.222 0.053 -7.542 1.00 51.33 C ATOM 211 O ARG A 16 -8.431 -0.544 -8.597 1.00 61.22 O ATOM 212 CB ARG A 16 -5.883 0.933 -7.659 1.00 73.13 C ATOM 213 CG ARG A 16 -5.684 0.516 -9.107 1.00 50.24 C ATOM 214 CD ARG A 16 -4.747 1.467 -9.837 1.00 34.43 C ATOM 215 NE ARG A 16 -4.761 1.248 -11.281 1.00 14.24 N ATOM 216 CZ ARG A 16 -4.331 2.143 -12.163 1.00 74.24 C ATOM 217 NH1 ARG A 16 -3.856 3.310 -11.752 1.00 24.24 N ATOM 218 NH2 ARG A 16 -4.376 1.871 -13.461 1.00 73.53 N ATOM 0 H ARG A 16 -6.270 -1.803 -7.735 1.00 31.33 H new ATOM 0 HA ARG A 16 -6.939 0.396 -5.866 1.00 72.34 H new ATOM 0 HB2 ARG A 16 -6.261 1.955 -7.633 1.00 73.13 H new ATOM 0 HB3 ARG A 16 -4.917 0.937 -7.155 1.00 73.13 H new ATOM 0 HG2 ARG A 16 -5.279 -0.495 -9.143 1.00 50.24 H new ATOM 0 HG3 ARG A 16 -6.648 0.491 -9.615 1.00 50.24 H new ATOM 0 HD2 ARG A 16 -5.036 2.496 -9.624 1.00 34.43 H new ATOM 0 HD3 ARG A 16 -3.732 1.337 -9.460 1.00 34.43 H new ATOM 0 HE ARG A 16 -5.120 0.360 -11.631 1.00 14.24 H new ATOM 0 HH11 ARG A 16 -3.820 3.523 -10.755 1.00 24.24 H new ATOM 0 HH12 ARG A 16 -3.527 3.995 -12.432 1.00 24.24 H new ATOM 0 HH21 ARG A 16 -4.741 0.974 -13.782 1.00 73.53 H new ATOM 0 HH22 ARG A 16 -4.046 2.559 -14.138 1.00 73.53 H new ATOM 232 N GLY A 17 -9.160 0.750 -6.908 1.00 11.40 N ATOM 233 CA GLY A 17 -10.506 0.841 -7.443 1.00 0.30 C ATOM 234 C GLY A 17 -11.187 -0.510 -7.533 1.00 24.21 C ATOM 235 O GLY A 17 -11.384 -1.043 -8.626 1.00 13.31 O ATOM 0 H GLY A 17 -9.012 1.253 -6.033 1.00 11.40 H new ATOM 0 HA2 GLY A 17 -11.100 1.503 -6.813 1.00 0.30 H new ATOM 0 HA3 GLY A 17 -10.470 1.293 -8.434 1.00 0.30 H new ATOM 239 N LEU A 18 -11.545 -1.068 -6.382 1.00 22.02 N ATOM 240 CA LEU A 18 -12.206 -2.368 -6.334 1.00 51.54 C ATOM 241 C LEU A 18 -13.625 -2.237 -5.789 1.00 63.02 C ATOM 242 O LEU A 18 -13.866 -2.450 -4.601 1.00 13.25 O ATOM 243 CB LEU A 18 -11.402 -3.340 -5.469 1.00 53.40 C ATOM 244 CG LEU A 18 -10.369 -4.195 -6.203 1.00 72.02 C ATOM 245 CD1 LEU A 18 -9.600 -5.064 -5.220 1.00 50.22 C ATOM 246 CD2 LEU A 18 -11.044 -5.054 -7.262 1.00 70.25 C ATOM 0 H LEU A 18 -11.389 -0.641 -5.469 1.00 22.02 H new ATOM 0 HA LEU A 18 -12.261 -2.758 -7.350 1.00 51.54 H new ATOM 0 HB2 LEU A 18 -10.888 -2.768 -4.697 1.00 53.40 H new ATOM 0 HB3 LEU A 18 -12.100 -4.005 -4.961 1.00 53.40 H new ATOM 0 HG LEU A 18 -9.662 -3.530 -6.699 1.00 72.02 H new ATOM 0 HD11 LEU A 18 -8.869 -5.666 -5.761 1.00 50.22 H new ATOM 0 HD12 LEU A 18 -9.085 -4.429 -4.499 1.00 50.22 H new ATOM 0 HD13 LEU A 18 -10.294 -5.721 -4.695 1.00 50.22 H new ATOM 0 HD21 LEU A 18 -10.294 -5.656 -7.775 1.00 70.25 H new ATOM 0 HD22 LEU A 18 -11.774 -5.710 -6.787 1.00 70.25 H new ATOM 0 HD23 LEU A 18 -11.549 -4.412 -7.984 1.00 70.25 H new ATOM 258 N HIS A 19 -14.561 -1.888 -6.666 1.00 44.13 N ATOM 259 CA HIS A 19 -15.957 -1.732 -6.273 1.00 44.13 C ATOM 260 C HIS A 19 -16.086 -0.767 -5.099 1.00 2.32 C ATOM 261 O HIS A 19 -16.930 -0.949 -4.223 1.00 11.22 O ATOM 262 CB HIS A 19 -16.559 -3.088 -5.903 1.00 4.31 C ATOM 263 CG HIS A 19 -16.268 -4.165 -6.902 1.00 34.00 C ATOM 264 ND1 HIS A 19 -17.043 -4.381 -8.023 1.00 5.35 N ATOM 265 CD2 HIS A 19 -15.281 -5.089 -6.945 1.00 65.45 C ATOM 266 CE1 HIS A 19 -16.545 -5.392 -8.711 1.00 65.20 C ATOM 267 NE2 HIS A 19 -15.475 -5.840 -8.079 1.00 45.31 N ATOM 0 H HIS A 19 -14.378 -1.708 -7.653 1.00 44.13 H new ATOM 0 HA HIS A 19 -16.504 -1.320 -7.121 1.00 44.13 H new ATOM 0 HB2 HIS A 19 -16.175 -3.393 -4.930 1.00 4.31 H new ATOM 0 HB3 HIS A 19 -17.639 -2.981 -5.800 1.00 4.31 H new ATOM 0 HD2 HIS A 19 -14.488 -5.213 -6.222 1.00 65.45 H new ATOM 0 HE1 HIS A 19 -16.945 -5.786 -9.634 1.00 65.20 H new ATOM 0 HE2 HIS A 19 -14.888 -6.617 -8.383 1.00 45.31 H new