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 28:sc= 0.622 USER MOD Single : A 8 CYS SG : rot -159:sc= 0.235 USER MOD Single : A 12 GLN : amide:sc=-0.00391 K(o=-0.0039,f=-1.3) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 37:sc= 0.0254 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 4 0.008 5.619 -5.282 1.00 42.11 N ATOM 38 CA PRO A 4 -0.789 6.658 -4.624 1.00 1.42 C ATOM 39 C PRO A 4 -2.086 6.111 -4.039 1.00 73.42 C ATOM 40 O PRO A 4 -2.564 6.586 -3.009 1.00 32.21 O ATOM 41 CB PRO A 4 -1.087 7.646 -5.754 1.00 50.35 C ATOM 42 CG PRO A 4 -1.010 6.832 -6.999 1.00 63.34 C ATOM 43 CD PRO A 4 0.040 5.785 -6.745 1.00 13.10 C ATOM 0 HA PRO A 4 -0.262 7.102 -3.779 1.00 1.42 H new ATOM 0 HB2 PRO A 4 -2.072 8.097 -5.636 1.00 50.35 H new ATOM 0 HB3 PRO A 4 -0.363 8.461 -5.768 1.00 50.35 H new ATOM 0 HG2 PRO A 4 -1.972 6.373 -7.225 1.00 63.34 H new ATOM 0 HG3 PRO A 4 -0.744 7.452 -7.855 1.00 63.34 H new ATOM 0 HD2 PRO A 4 -0.189 4.852 -7.261 1.00 13.10 H new ATOM 0 HD3 PRO A 4 1.022 6.108 -7.092 1.00 13.10 H new ATOM 51 N VAL A 5 -2.652 5.108 -4.703 1.00 73.41 N ATOM 52 CA VAL A 5 -3.894 4.494 -4.248 1.00 70.11 C ATOM 53 C VAL A 5 -3.759 3.971 -2.822 1.00 45.24 C ATOM 54 O VAL A 5 -2.699 4.085 -2.206 1.00 65.04 O ATOM 55 CB VAL A 5 -4.318 3.335 -5.170 1.00 10.01 C ATOM 56 CG1 VAL A 5 -4.420 3.809 -6.611 1.00 55.35 C ATOM 57 CG2 VAL A 5 -3.342 2.175 -5.050 1.00 24.32 C ATOM 0 H VAL A 5 -2.270 4.703 -5.558 1.00 73.41 H new ATOM 0 HA VAL A 5 -4.659 5.270 -4.276 1.00 70.11 H new ATOM 0 HB VAL A 5 -5.302 2.986 -4.857 1.00 10.01 H new ATOM 0 HG11 VAL A 5 -4.721 2.977 -7.247 1.00 55.35 H new ATOM 0 HG12 VAL A 5 -5.161 4.605 -6.681 1.00 55.35 H new ATOM 0 HG13 VAL A 5 -3.451 4.186 -6.940 1.00 55.35 H new ATOM 0 HG21 VAL A 5 -3.657 1.365 -5.708 1.00 24.32 H new ATOM 0 HG22 VAL A 5 -2.344 2.508 -5.336 1.00 24.32 H new ATOM 0 HG23 VAL A 5 -3.324 1.819 -4.020 1.00 24.32 H new ATOM 67 N TYR A 6 -4.838 3.398 -2.304 1.00 34.45 N ATOM 68 CA TYR A 6 -4.841 2.858 -0.949 1.00 12.42 C ATOM 69 C TYR A 6 -3.680 1.890 -0.745 1.00 40.14 C ATOM 70 O TYR A 6 -3.371 1.078 -1.619 1.00 15.52 O ATOM 71 CB TYR A 6 -6.166 2.150 -0.662 1.00 14.51 C ATOM 72 CG TYR A 6 -7.383 2.976 -1.015 1.00 1.21 C ATOM 73 CD1 TYR A 6 -8.058 2.777 -2.213 1.00 43.42 C ATOM 74 CD2 TYR A 6 -7.857 3.956 -0.151 1.00 61.30 C ATOM 75 CE1 TYR A 6 -9.169 3.530 -2.540 1.00 71.24 C ATOM 76 CE2 TYR A 6 -8.968 4.712 -0.469 1.00 73.33 C ATOM 77 CZ TYR A 6 -9.621 4.495 -1.665 1.00 42.30 C ATOM 78 OH TYR A 6 -10.727 5.247 -1.986 1.00 55.44 O ATOM 0 H TYR A 6 -5.723 3.295 -2.801 1.00 34.45 H new ATOM 0 HA TYR A 6 -4.723 3.690 -0.254 1.00 12.42 H new ATOM 0 HB2 TYR A 6 -6.197 1.215 -1.221 1.00 14.51 H new ATOM 0 HB3 TYR A 6 -6.208 1.890 0.396 1.00 14.51 H new ATOM 0 HD1 TYR A 6 -7.708 2.021 -2.900 1.00 43.42 H new ATOM 0 HD2 TYR A 6 -7.348 4.129 0.785 1.00 61.30 H new ATOM 0 HE1 TYR A 6 -9.681 3.364 -3.476 1.00 71.24 H new ATOM 0 HE2 TYR A 6 -9.324 5.469 0.214 1.00 73.33 H new ATOM 0 HH TYR A 6 -10.913 5.881 -1.262 1.00 55.44 H new ATOM 88 N THR A 7 -3.038 1.981 0.416 1.00 75.15 N ATOM 89 CA THR A 7 -1.911 1.115 0.736 1.00 70.34 C ATOM 90 C THR A 7 -2.382 -0.188 1.373 1.00 41.25 C ATOM 91 O THR A 7 -3.012 -0.181 2.431 1.00 63.44 O ATOM 92 CB THR A 7 -0.921 1.810 1.689 1.00 41.43 C ATOM 93 OG1 THR A 7 -1.556 2.081 2.943 1.00 14.20 O ATOM 94 CG2 THR A 7 -0.409 3.109 1.083 1.00 25.54 C ATOM 0 H THR A 7 -3.280 2.646 1.150 1.00 75.15 H new ATOM 0 HA THR A 7 -1.405 0.895 -0.204 1.00 70.34 H new ATOM 0 HB THR A 7 -0.074 1.142 1.848 1.00 41.43 H new ATOM 0 HG1 THR A 7 -2.263 1.421 3.101 1.00 14.20 H new ATOM 0 HG21 THR A 7 0.289 3.583 1.774 1.00 25.54 H new ATOM 0 HG22 THR A 7 0.099 2.896 0.143 1.00 25.54 H new ATOM 0 HG23 THR A 7 -1.248 3.780 0.898 1.00 25.54 H new ATOM 102 N CYS A 8 -2.072 -1.305 0.722 1.00 13.45 N ATOM 103 CA CYS A 8 -2.463 -2.616 1.225 1.00 33.01 C ATOM 104 C CYS A 8 -1.300 -3.291 1.946 1.00 71.31 C ATOM 105 O CYS A 8 -0.151 -2.866 1.825 1.00 20.34 O ATOM 106 CB CYS A 8 -2.949 -3.502 0.076 1.00 42.20 C ATOM 107 SG CYS A 8 -4.204 -4.730 0.563 1.00 44.54 S ATOM 0 H CYS A 8 -1.551 -1.328 -0.155 1.00 13.45 H new ATOM 0 HA CYS A 8 -3.277 -2.477 1.937 1.00 33.01 H new ATOM 0 HB2 CYS A 8 -3.362 -2.868 -0.708 1.00 42.20 H new ATOM 0 HB3 CYS A 8 -2.094 -4.023 -0.353 1.00 42.20 H new ATOM 0 HG CYS A 8 -4.235 -5.690 -0.313 1.00 44.54 H new ATOM 112 N ARG A 9 -1.607 -4.345 2.695 1.00 71.43 N ATOM 113 CA ARG A 9 -0.588 -5.079 3.436 1.00 72.13 C ATOM 114 C ARG A 9 0.565 -5.482 2.521 1.00 52.01 C ATOM 115 O ARG A 9 0.435 -5.518 1.297 1.00 21.31 O ATOM 116 CB ARG A 9 -1.196 -6.323 4.085 1.00 34.34 C ATOM 117 CG ARG A 9 -1.775 -6.068 5.468 1.00 44.43 C ATOM 118 CD ARG A 9 -1.691 -7.307 6.344 1.00 34.44 C ATOM 119 NE ARG A 9 -2.754 -7.342 7.346 1.00 5.31 N ATOM 120 CZ ARG A 9 -2.747 -6.602 8.449 1.00 33.05 C ATOM 121 NH1 ARG A 9 -1.740 -5.775 8.691 1.00 1.41 N ATOM 122 NH2 ARG A 9 -3.750 -6.689 9.314 1.00 54.14 N ATOM 0 H ARG A 9 -2.553 -4.710 2.805 1.00 71.43 H new ATOM 0 HA ARG A 9 -0.199 -4.424 4.216 1.00 72.13 H new ATOM 0 HB2 ARG A 9 -1.982 -6.713 3.438 1.00 34.34 H new ATOM 0 HB3 ARG A 9 -0.430 -7.095 4.158 1.00 34.34 H new ATOM 0 HG2 ARG A 9 -1.237 -5.248 5.943 1.00 44.43 H new ATOM 0 HG3 ARG A 9 -2.815 -5.756 5.376 1.00 44.43 H new ATOM 0 HD2 ARG A 9 -1.753 -8.198 5.719 1.00 34.44 H new ATOM 0 HD3 ARG A 9 -0.722 -7.334 6.842 1.00 34.44 H new ATOM 0 HE ARG A 9 -3.544 -7.968 7.190 1.00 5.31 H new ATOM 0 HH11 ARG A 9 -0.967 -5.705 8.029 1.00 1.41 H new ATOM 0 HH12 ARG A 9 -1.738 -5.208 9.539 1.00 1.41 H new ATOM 0 HH21 ARG A 9 -4.527 -7.324 9.132 1.00 54.14 H new ATOM 0 HH22 ARG A 9 -3.744 -6.120 10.161 1.00 54.14 H new ATOM 136 N PRO A 10 1.721 -5.792 3.127 1.00 53.43 N ATOM 137 CA PRO A 10 2.919 -6.197 2.386 1.00 71.21 C ATOM 138 C PRO A 10 2.769 -7.576 1.751 1.00 0.42 C ATOM 139 O PRO A 10 3.075 -7.765 0.575 1.00 41.32 O ATOM 140 CB PRO A 10 4.010 -6.219 3.460 1.00 54.43 C ATOM 141 CG PRO A 10 3.279 -6.450 4.737 1.00 30.31 C ATOM 142 CD PRO A 10 1.947 -5.770 4.582 1.00 70.04 C ATOM 0 HA PRO A 10 3.132 -5.523 1.556 1.00 71.21 H new ATOM 0 HB2 PRO A 10 4.736 -7.010 3.271 1.00 54.43 H new ATOM 0 HB3 PRO A 10 4.561 -5.279 3.484 1.00 54.43 H new ATOM 0 HG2 PRO A 10 3.153 -7.516 4.927 1.00 30.31 H new ATOM 0 HG3 PRO A 10 3.831 -6.039 5.582 1.00 30.31 H new ATOM 0 HD2 PRO A 10 1.160 -6.300 5.119 1.00 70.04 H new ATOM 0 HD3 PRO A 10 1.968 -4.752 4.970 1.00 70.04 H new ATOM 150 N GLY A 11 2.295 -8.537 2.539 1.00 43.42 N ATOM 151 CA GLY A 11 2.113 -9.886 2.036 1.00 50.54 C ATOM 152 C GLY A 11 1.000 -9.976 1.010 1.00 20.45 C ATOM 153 O GLY A 11 1.110 -10.713 0.031 1.00 54.13 O ATOM 0 H GLY A 11 2.034 -8.405 3.516 1.00 43.42 H new ATOM 0 HA2 GLY A 11 3.045 -10.233 1.589 1.00 50.54 H new ATOM 0 HA3 GLY A 11 1.891 -10.554 2.868 1.00 50.54 H new ATOM 157 N GLN A 12 -0.074 -9.227 1.237 1.00 31.25 N ATOM 158 CA GLN A 12 -1.212 -9.229 0.326 1.00 15.13 C ATOM 159 C GLN A 12 -1.034 -8.184 -0.770 1.00 1.21 C ATOM 160 O GLN A 12 -0.435 -7.131 -0.548 1.00 2.12 O ATOM 161 CB GLN A 12 -2.508 -8.963 1.095 1.00 71.02 C ATOM 162 CG GLN A 12 -3.002 -10.162 1.889 1.00 43.15 C ATOM 163 CD GLN A 12 -3.781 -11.145 1.037 1.00 5.00 C ATOM 164 OE1 GLN A 12 -3.764 -11.069 -0.192 1.00 12.42 O ATOM 165 NE2 GLN A 12 -4.468 -12.076 1.687 1.00 35.32 N ATOM 0 H GLN A 12 -0.180 -8.611 2.043 1.00 31.25 H new ATOM 0 HA GLN A 12 -1.270 -10.212 -0.141 1.00 15.13 H new ATOM 0 HB2 GLN A 12 -2.351 -8.126 1.776 1.00 71.02 H new ATOM 0 HB3 GLN A 12 -3.283 -8.660 0.391 1.00 71.02 H new ATOM 0 HG2 GLN A 12 -2.150 -10.672 2.338 1.00 43.15 H new ATOM 0 HG3 GLN A 12 -3.634 -9.816 2.707 1.00 43.15 H new ATOM 0 HE21 GLN A 12 -4.454 -12.102 2.707 1.00 35.32 H new ATOM 0 HE22 GLN A 12 -5.010 -12.766 1.167 1.00 35.32 H new ATOM 174 N THR A 13 -1.557 -8.481 -1.955 1.00 74.13 N ATOM 175 CA THR A 13 -1.455 -7.568 -3.087 1.00 24.32 C ATOM 176 C THR A 13 -2.325 -6.334 -2.879 1.00 32.42 C ATOM 177 O THR A 13 -3.278 -6.359 -2.100 1.00 15.33 O ATOM 178 CB THR A 13 -1.865 -8.256 -4.403 1.00 21.25 C ATOM 179 OG1 THR A 13 -1.429 -9.620 -4.399 1.00 35.44 O ATOM 180 CG2 THR A 13 -1.269 -7.532 -5.600 1.00 54.04 C ATOM 0 H THR A 13 -2.056 -9.348 -2.156 1.00 74.13 H new ATOM 0 HA THR A 13 -0.410 -7.265 -3.155 1.00 24.32 H new ATOM 0 HB THR A 13 -2.952 -8.222 -4.482 1.00 21.25 H new ATOM 0 HG1 THR A 13 -1.695 -10.051 -5.238 1.00 35.44 H new ATOM 0 HG21 THR A 13 -1.572 -8.036 -6.518 1.00 54.04 H new ATOM 0 HG22 THR A 13 -1.625 -6.502 -5.617 1.00 54.04 H new ATOM 0 HG23 THR A 13 -0.182 -7.538 -5.525 1.00 54.04 H new ATOM 188 N CYS A 14 -1.992 -5.256 -3.580 1.00 75.24 N ATOM 189 CA CYS A 14 -2.744 -4.012 -3.473 1.00 50.43 C ATOM 190 C CYS A 14 -3.422 -3.670 -4.797 1.00 33.01 C ATOM 191 O CYS A 14 -2.760 -3.503 -5.820 1.00 50.45 O ATOM 192 CB CYS A 14 -1.820 -2.868 -3.051 1.00 45.24 C ATOM 193 SG CYS A 14 -0.325 -2.702 -4.079 1.00 64.42 S ATOM 0 H CYS A 14 -1.206 -5.219 -4.229 1.00 75.24 H new ATOM 0 HA CYS A 14 -3.515 -4.147 -2.714 1.00 50.43 H new ATOM 0 HB2 CYS A 14 -2.378 -1.932 -3.087 1.00 45.24 H new ATOM 0 HB3 CYS A 14 -1.520 -3.021 -2.014 1.00 45.24 H new ATOM 0 HG CYS A 14 -0.620 -2.961 -5.318 1.00 64.42 H new ATOM 198 N ALA A 15 -4.747 -3.568 -4.768 1.00 31.35 N ATOM 199 CA ALA A 15 -5.515 -3.245 -5.963 1.00 51.44 C ATOM 200 C ALA A 15 -6.076 -1.829 -5.889 1.00 12.31 C ATOM 201 O ALA A 15 -6.184 -1.250 -4.808 1.00 11.32 O ATOM 202 CB ALA A 15 -6.640 -4.251 -6.157 1.00 10.35 C ATOM 0 H ALA A 15 -5.311 -3.705 -3.929 1.00 31.35 H new ATOM 0 HA ALA A 15 -4.844 -3.298 -6.820 1.00 51.44 H new ATOM 0 HB1 ALA A 15 -7.205 -3.997 -7.054 1.00 10.35 H new ATOM 0 HB2 ALA A 15 -6.219 -5.251 -6.265 1.00 10.35 H new ATOM 0 HB3 ALA A 15 -7.303 -4.227 -5.292 1.00 10.35 H new ATOM 208 N ARG A 16 -6.431 -1.276 -7.044 1.00 73.34 N ATOM 209 CA ARG A 16 -6.979 0.073 -7.110 1.00 35.03 C ATOM 210 C ARG A 16 -8.371 0.065 -7.735 1.00 72.32 C ATOM 211 O ARG A 16 -8.650 -0.716 -8.644 1.00 61.30 O ATOM 212 CB ARG A 16 -6.052 0.985 -7.915 1.00 71.21 C ATOM 213 CG ARG A 16 -5.842 0.526 -9.349 1.00 0.30 C ATOM 214 CD ARG A 16 -4.653 -0.415 -9.464 1.00 50.34 C ATOM 215 NE ARG A 16 -3.430 0.292 -9.834 1.00 64.24 N ATOM 216 CZ ARG A 16 -2.351 -0.312 -10.320 1.00 5.22 C ATOM 217 NH1 ARG A 16 -2.344 -1.626 -10.493 1.00 63.33 N ATOM 218 NH2 ARG A 16 -1.275 0.400 -10.633 1.00 73.33 N ATOM 0 H ARG A 16 -6.349 -1.742 -7.948 1.00 73.34 H new ATOM 0 HA ARG A 16 -7.059 0.455 -6.092 1.00 35.03 H new ATOM 0 HB2 ARG A 16 -6.465 1.994 -7.922 1.00 71.21 H new ATOM 0 HB3 ARG A 16 -5.085 1.040 -7.414 1.00 71.21 H new ATOM 0 HG2 ARG A 16 -6.741 0.024 -9.707 1.00 0.30 H new ATOM 0 HG3 ARG A 16 -5.685 1.393 -9.990 1.00 0.30 H new ATOM 0 HD2 ARG A 16 -4.502 -0.927 -8.514 1.00 50.34 H new ATOM 0 HD3 ARG A 16 -4.868 -1.182 -10.208 1.00 50.34 H new ATOM 0 HE ARG A 16 -3.403 1.304 -9.713 1.00 64.24 H new ATOM 0 HH11 ARG A 16 -3.168 -2.176 -10.253 1.00 63.33 H new ATOM 0 HH12 ARG A 16 -1.514 -2.087 -10.866 1.00 63.33 H new ATOM 0 HH21 ARG A 16 -1.276 1.411 -10.500 1.00 73.33 H new ATOM 0 HH22 ARG A 16 -0.447 -0.064 -11.006 1.00 73.33 H new ATOM 232 N GLY A 17 -9.242 0.940 -7.241 1.00 31.41 N ATOM 233 CA GLY A 17 -10.594 1.016 -7.763 1.00 31.14 C ATOM 234 C GLY A 17 -11.289 -0.331 -7.773 1.00 24.43 C ATOM 235 O GLY A 17 -11.461 -0.942 -8.829 1.00 5.24 O ATOM 0 H GLY A 17 -9.035 1.597 -6.489 1.00 31.41 H new ATOM 0 HA2 GLY A 17 -11.174 1.716 -7.161 1.00 31.14 H new ATOM 0 HA3 GLY A 17 -10.567 1.415 -8.777 1.00 31.14 H new ATOM 239 N LEU A 18 -11.688 -0.798 -6.595 1.00 22.12 N ATOM 240 CA LEU A 18 -12.366 -2.084 -6.471 1.00 54.43 C ATOM 241 C LEU A 18 -13.751 -1.911 -5.854 1.00 63.43 C ATOM 242 O LEU A 18 -13.930 -2.083 -4.648 1.00 10.30 O ATOM 243 CB LEU A 18 -11.532 -3.043 -5.621 1.00 33.31 C ATOM 244 CG LEU A 18 -10.569 -3.952 -6.385 1.00 24.23 C ATOM 245 CD1 LEU A 18 -9.731 -4.774 -5.418 1.00 24.22 C ATOM 246 CD2 LEU A 18 -11.333 -4.861 -7.336 1.00 54.10 C ATOM 0 H LEU A 18 -11.554 -0.305 -5.712 1.00 22.12 H new ATOM 0 HA LEU A 18 -12.483 -2.504 -7.470 1.00 54.43 H new ATOM 0 HB2 LEU A 18 -10.956 -2.456 -4.906 1.00 33.31 H new ATOM 0 HB3 LEU A 18 -12.212 -3.670 -5.044 1.00 33.31 H new ATOM 0 HG LEU A 18 -9.899 -3.325 -6.974 1.00 24.23 H new ATOM 0 HD11 LEU A 18 -9.051 -5.415 -5.980 1.00 24.22 H new ATOM 0 HD12 LEU A 18 -9.154 -4.106 -4.778 1.00 24.22 H new ATOM 0 HD13 LEU A 18 -10.386 -5.391 -4.802 1.00 24.22 H new ATOM 0 HD21 LEU A 18 -10.631 -5.501 -7.871 1.00 54.10 H new ATOM 0 HD22 LEU A 18 -12.028 -5.480 -6.768 1.00 54.10 H new ATOM 0 HD23 LEU A 18 -11.889 -4.255 -8.051 1.00 54.10 H new ATOM 258 N HIS A 19 -14.728 -1.574 -6.690 1.00 43.30 N ATOM 259 CA HIS A 19 -16.097 -1.381 -6.227 1.00 74.30 C ATOM 260 C HIS A 19 -16.147 -0.377 -5.079 1.00 70.15 C ATOM 261 O HIS A 19 -16.939 -0.521 -4.149 1.00 55.25 O ATOM 262 CB HIS A 19 -16.699 -2.714 -5.780 1.00 71.03 C ATOM 263 CG HIS A 19 -16.537 -3.812 -6.786 1.00 53.45 C ATOM 264 ND1 HIS A 19 -17.412 -4.007 -7.834 1.00 51.23 N ATOM 265 CD2 HIS A 19 -15.593 -4.775 -6.902 1.00 15.13 C ATOM 266 CE1 HIS A 19 -17.014 -5.044 -8.550 1.00 14.14 C ATOM 267 NE2 HIS A 19 -15.913 -5.528 -8.005 1.00 44.30 N ATOM 0 H HIS A 19 -14.597 -1.429 -7.691 1.00 43.30 H new ATOM 0 HA HIS A 19 -16.682 -0.986 -7.057 1.00 74.30 H new ATOM 0 HB2 HIS A 19 -16.232 -3.019 -4.844 1.00 71.03 H new ATOM 0 HB3 HIS A 19 -17.760 -2.574 -5.575 1.00 71.03 H new ATOM 0 HD2 HIS A 19 -14.746 -4.924 -6.249 1.00 15.13 H new ATOM 0 HE1 HIS A 19 -17.506 -5.430 -9.431 1.00 14.14 H new ATOM 0 HE2 HIS A 19 -15.386 -6.331 -8.348 1.00 44.30 H new