USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 124 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 GLU N :NH3+ 164:sc= -0.161 (180deg=-0.84) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.016 F(o=-0.52,f=-0.016) USER MOD Single : A 6 LYS NZ :NH3+ -179:sc= -2.54 (180deg=-2.63) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.973 -6.827 9.074 1.00 1.00 N ATOM 2 CA GLU A 1 -0.199 -5.733 8.422 1.00 1.00 C ATOM 3 C GLU A 1 -0.616 -4.389 9.010 1.00 1.00 C ATOM 4 O GLU A 1 -1.410 -3.660 8.418 1.00 1.00 O ATOM 5 CB GLU A 1 -0.456 -5.755 6.910 1.00 1.00 C ATOM 6 CG GLU A 1 -1.941 -6.016 6.640 1.00 1.00 C ATOM 7 CD GLU A 1 -2.213 -5.971 5.140 1.00 1.00 C ATOM 8 OE1 GLU A 1 -1.541 -5.216 4.457 1.00 1.00 O ATOM 9 OE2 GLU A 1 -3.088 -6.695 4.695 1.00 1.00 O ATOM 0 H1 GLU A 1 -0.897 -7.694 8.504 1.00 1.00 H new ATOM 0 H2 GLU A 1 -0.591 -7.003 10.025 1.00 1.00 H new ATOM 0 H3 GLU A 1 -1.972 -6.548 9.149 1.00 1.00 H new ATOM 0 HA GLU A 1 0.866 -5.880 8.602 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -0.158 -4.805 6.467 1.00 1.00 H new ATOM 0 HB3 GLU A 1 0.150 -6.529 6.440 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -2.227 -6.988 7.041 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -2.549 -5.269 7.151 1.00 1.00 H new ATOM 18 N LEU A 2 -0.066 -4.060 10.174 1.00 1.00 N ATOM 19 CA LEU A 2 -0.388 -2.796 10.823 1.00 1.00 C ATOM 20 C LEU A 2 0.150 -1.640 9.988 1.00 1.00 C ATOM 21 O LEU A 2 -0.516 -0.616 9.824 1.00 1.00 O ATOM 22 CB LEU A 2 0.231 -2.747 12.224 1.00 1.00 C ATOM 23 CG LEU A 2 -0.454 -3.772 13.141 1.00 1.00 C ATOM 24 CD1 LEU A 2 0.318 -3.853 14.462 1.00 1.00 C ATOM 25 CD2 LEU A 2 -1.917 -3.362 13.414 1.00 1.00 C ATOM 0 H LEU A 2 0.598 -4.644 10.682 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.471 -2.711 10.911 1.00 1.00 H new ATOM 0 HB2 LEU A 2 1.299 -2.957 12.165 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.125 -1.746 12.642 1.00 1.00 H new ATOM 0 HG LEU A 2 -0.456 -4.746 12.652 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -0.161 -4.578 15.120 1.00 1.00 H new ATOM 0 HD12 LEU A 2 1.344 -4.164 14.265 1.00 1.00 H new ATOM 0 HD13 LEU A 2 0.321 -2.875 14.942 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -2.386 -4.100 14.065 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -1.937 -2.386 13.898 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -2.462 -3.311 12.472 1.00 1.00 H new ATOM 37 N TYR A 3 1.354 -1.819 9.450 1.00 1.00 N ATOM 38 CA TYR A 3 1.976 -0.794 8.615 1.00 1.00 C ATOM 39 C TYR A 3 1.597 -1.013 7.155 1.00 1.00 C ATOM 40 O TYR A 3 1.663 -2.135 6.651 1.00 1.00 O ATOM 41 CB TYR A 3 3.498 -0.854 8.768 1.00 1.00 C ATOM 42 CG TYR A 3 3.872 -0.492 10.184 1.00 1.00 C ATOM 43 CD1 TYR A 3 3.990 0.853 10.556 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.100 -1.501 11.128 1.00 1.00 C ATOM 45 CE1 TYR A 3 4.336 1.189 11.870 1.00 1.00 C ATOM 46 CE2 TYR A 3 4.446 -1.166 12.442 1.00 1.00 C ATOM 47 CZ TYR A 3 4.563 0.180 12.813 1.00 1.00 C ATOM 48 OH TYR A 3 4.903 0.510 14.109 1.00 1.00 O ATOM 0 H TYR A 3 1.917 -2.660 9.576 1.00 1.00 H new ATOM 0 HA TYR A 3 1.621 0.187 8.933 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.860 -1.854 8.529 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.973 -0.167 8.067 1.00 1.00 H new ATOM 0 HD1 TYR A 3 3.814 1.632 9.828 1.00 1.00 H new ATOM 0 HD2 TYR A 3 4.009 -2.538 10.842 1.00 1.00 H new ATOM 0 HE1 TYR A 3 4.428 2.226 12.156 1.00 1.00 H new ATOM 0 HE2 TYR A 3 4.623 -1.944 13.169 1.00 1.00 H new ATOM 0 HH TYR A 3 5.024 -0.309 14.634 1.00 1.00 H new ATOM 58 N GLU A 4 1.191 0.059 6.481 1.00 1.00 N ATOM 59 CA GLU A 4 0.794 -0.032 5.077 1.00 1.00 C ATOM 60 C GLU A 4 1.997 0.149 4.158 1.00 1.00 C ATOM 61 O GLU A 4 2.839 1.019 4.387 1.00 1.00 O ATOM 62 CB GLU A 4 -0.258 1.035 4.767 1.00 1.00 C ATOM 63 CG GLU A 4 0.331 2.430 4.989 1.00 1.00 C ATOM 64 CD GLU A 4 -0.752 3.487 4.795 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.852 3.276 5.276 1.00 1.00 O ATOM 66 OE2 GLU A 4 -0.464 4.492 4.165 1.00 1.00 O ATOM 0 H GLU A 4 1.128 0.996 6.880 1.00 1.00 H new ATOM 0 HA GLU A 4 0.373 -1.022 4.902 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.597 0.934 3.736 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -1.130 0.894 5.405 1.00 1.00 H new ATOM 0 HG2 GLU A 4 0.747 2.503 5.994 1.00 1.00 H new ATOM 0 HG3 GLU A 4 1.150 2.604 4.291 1.00 1.00 H new ATOM 73 N ASN A 5 2.077 -0.680 3.115 1.00 1.00 N ATOM 74 CA ASN A 5 3.187 -0.601 2.162 1.00 1.00 C ATOM 75 C ASN A 5 2.769 0.177 0.907 1.00 1.00 C ATOM 76 O ASN A 5 1.753 0.876 0.912 1.00 1.00 O ATOM 77 CB ASN A 5 3.660 -2.008 1.797 1.00 1.00 C ATOM 78 CG ASN A 5 4.276 -2.680 3.019 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.110 -2.013 3.768 1.00 1.00 O flip ATOM 80 ND2 ASN A 5 3.993 -3.846 3.297 1.00 1.00 N flip ATOM 0 H ASN A 5 1.393 -1.408 2.909 1.00 1.00 H new ATOM 0 HA ASN A 5 4.014 -0.065 2.628 1.00 1.00 H new ATOM 0 HB2 ASN A 5 2.821 -2.599 1.430 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.392 -1.958 0.991 1.00 1.00 H new ATOM 0 HD21 ASN A 5 3.341 -4.366 2.710 1.00 1.00 H new ATOM 0 HD22 ASN A 5 4.411 -4.291 4.114 1.00 1.00 H new ATOM 87 N LYS A 6 3.580 0.090 -0.151 1.00 1.00 N ATOM 88 CA LYS A 6 3.315 0.830 -1.401 1.00 1.00 C ATOM 89 C LYS A 6 2.621 0.001 -2.502 1.00 1.00 C ATOM 90 O LYS A 6 1.874 0.560 -3.291 1.00 1.00 O ATOM 91 CB LYS A 6 4.637 1.374 -1.960 1.00 1.00 C ATOM 92 CG LYS A 6 5.313 2.311 -0.929 1.00 1.00 C ATOM 93 CD LYS A 6 6.289 1.517 -0.029 1.00 1.00 C ATOM 94 CE LYS A 6 7.687 1.484 -0.662 1.00 1.00 C ATOM 95 NZ LYS A 6 7.567 1.296 -2.136 1.00 1.00 N ATOM 0 H LYS A 6 4.424 -0.482 -0.173 1.00 1.00 H new ATOM 0 HA LYS A 6 2.625 1.629 -1.131 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.305 0.547 -2.202 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.452 1.916 -2.887 1.00 1.00 H new ATOM 0 HG2 LYS A 6 5.852 3.103 -1.448 1.00 1.00 H new ATOM 0 HG3 LYS A 6 4.553 2.793 -0.314 1.00 1.00 H new ATOM 0 HD2 LYS A 6 6.340 1.976 0.958 1.00 1.00 H new ATOM 0 HD3 LYS A 6 5.921 0.501 0.111 1.00 1.00 H new ATOM 0 HE2 LYS A 6 8.217 2.412 -0.446 1.00 1.00 H new ATOM 0 HE3 LYS A 6 8.274 0.674 -0.229 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 8.516 1.257 -2.559 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 7.063 0.408 -2.333 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 7.038 2.092 -2.546 1.00 1.00 H new ATOM 109 N PRO A 7 2.851 -1.289 -2.589 1.00 1.00 N ATOM 110 CA PRO A 7 2.252 -2.167 -3.625 1.00 1.00 C ATOM 111 C PRO A 7 0.973 -2.779 -3.106 1.00 1.00 C ATOM 112 O PRO A 7 0.206 -3.409 -3.833 1.00 1.00 O ATOM 113 CB PRO A 7 3.330 -3.206 -3.838 1.00 1.00 C ATOM 114 CG PRO A 7 3.968 -3.369 -2.488 1.00 1.00 C ATOM 115 CD PRO A 7 3.665 -2.079 -1.694 1.00 1.00 C ATOM 0 HA PRO A 7 1.976 -1.655 -4.547 1.00 1.00 H new ATOM 0 HB2 PRO A 7 2.910 -4.146 -4.194 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.055 -2.878 -4.583 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.568 -4.243 -1.974 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.043 -3.521 -2.584 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.137 -2.298 -0.766 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.581 -1.555 -1.423 1.00 1.00 H new ATOM 123 N ARG A 8 0.732 -2.494 -1.838 1.00 1.00 N ATOM 124 CA ARG A 8 -0.472 -2.899 -1.168 1.00 1.00 C ATOM 125 C ARG A 8 -1.482 -1.790 -1.402 1.00 1.00 C ATOM 126 O ARG A 8 -2.615 -2.020 -1.825 1.00 1.00 O ATOM 127 CB ARG A 8 -0.169 -3.043 0.334 1.00 1.00 C ATOM 128 CG ARG A 8 -1.020 -4.140 0.960 1.00 1.00 C ATOM 129 CD ARG A 8 -2.497 -3.744 0.920 1.00 1.00 C ATOM 130 NE ARG A 8 -3.315 -4.780 1.547 1.00 1.00 N ATOM 131 CZ ARG A 8 -4.576 -4.990 1.176 1.00 1.00 C ATOM 132 NH1 ARG A 8 -5.119 -4.249 0.248 1.00 1.00 N ATOM 133 NH2 ARG A 8 -5.275 -5.933 1.747 1.00 1.00 N ATOM 0 H ARG A 8 1.378 -1.970 -1.247 1.00 1.00 H new ATOM 0 HA ARG A 8 -0.855 -3.851 -1.536 1.00 1.00 H new ATOM 0 HB2 ARG A 8 0.887 -3.272 0.475 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -0.360 -2.096 0.840 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -0.872 -5.077 0.424 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -0.708 -4.310 1.991 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -2.641 -2.795 1.437 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -2.813 -3.596 -0.113 1.00 1.00 H new ATOM 0 HE ARG A 8 -2.910 -5.355 2.286 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -4.577 -3.507 -0.195 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -6.085 -4.412 -0.034 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -4.855 -6.508 2.477 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -6.241 -6.094 1.463 1.00 1.00 H new ATOM 147 N ARG A 9 -1.021 -0.566 -1.119 1.00 1.00 N ATOM 148 CA ARG A 9 -1.828 0.639 -1.283 1.00 1.00 C ATOM 149 C ARG A 9 -1.174 1.646 -2.254 1.00 1.00 C ATOM 150 O ARG A 9 -1.065 2.834 -1.948 1.00 1.00 O ATOM 151 CB ARG A 9 -2.021 1.264 0.102 1.00 1.00 C ATOM 152 CG ARG A 9 -3.202 0.579 0.835 1.00 1.00 C ATOM 153 CD ARG A 9 -2.943 0.539 2.343 1.00 1.00 C ATOM 154 NE ARG A 9 -4.179 0.237 3.059 1.00 1.00 N ATOM 155 CZ ARG A 9 -4.157 -0.242 4.299 1.00 1.00 C ATOM 156 NH1 ARG A 9 -3.018 -0.471 4.891 1.00 1.00 N ATOM 157 NH2 ARG A 9 -5.278 -0.492 4.920 1.00 1.00 N ATOM 0 H ARG A 9 -0.079 -0.388 -0.771 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.790 0.374 -1.722 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.108 1.158 0.688 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.214 2.332 0.004 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -4.127 1.120 0.633 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -3.335 -0.434 0.455 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -2.189 -0.215 2.570 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -2.546 1.498 2.677 1.00 1.00 H new ATOM 0 HE ARG A 9 -5.076 0.396 2.600 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -2.143 -0.283 4.403 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -3.003 -0.838 5.842 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -6.169 -0.320 4.454 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -5.263 -0.860 5.871 1.00 1.00 H new ATOM 171 N PRO A 10 -0.742 1.197 -3.401 1.00 1.00 N ATOM 172 CA PRO A 10 -0.090 2.065 -4.427 1.00 1.00 C ATOM 173 C PRO A 10 -1.046 3.138 -4.949 1.00 1.00 C ATOM 174 O PRO A 10 -2.261 2.938 -4.978 1.00 1.00 O ATOM 175 CB PRO A 10 0.322 1.083 -5.551 1.00 1.00 C ATOM 176 CG PRO A 10 -0.515 -0.136 -5.332 1.00 1.00 C ATOM 177 CD PRO A 10 -0.819 -0.188 -3.836 1.00 1.00 C ATOM 0 HA PRO A 10 0.760 2.613 -4.021 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.141 1.513 -6.536 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.385 0.846 -5.497 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.435 -0.085 -5.914 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.015 -1.033 -5.652 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.806 -0.610 -3.646 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -0.099 -0.811 -3.306 1.00 1.00 H new ATOM 185 N TYR A 11 -0.489 4.269 -5.368 1.00 1.00 N ATOM 186 CA TYR A 11 -1.300 5.359 -5.898 1.00 1.00 C ATOM 187 C TYR A 11 -1.620 5.099 -7.364 1.00 1.00 C ATOM 188 O TYR A 11 -2.196 5.945 -8.049 1.00 1.00 O ATOM 189 CB TYR A 11 -0.554 6.688 -5.755 1.00 1.00 C ATOM 190 CG TYR A 11 -0.350 6.992 -4.290 1.00 1.00 C ATOM 191 CD1 TYR A 11 0.771 6.491 -3.618 1.00 1.00 C ATOM 192 CD2 TYR A 11 -1.287 7.772 -3.603 1.00 1.00 C ATOM 193 CE1 TYR A 11 0.954 6.771 -2.258 1.00 1.00 C ATOM 194 CE2 TYR A 11 -1.104 8.052 -2.245 1.00 1.00 C ATOM 195 CZ TYR A 11 0.016 7.551 -1.571 1.00 1.00 C ATOM 196 OH TYR A 11 0.198 7.827 -0.231 1.00 1.00 O ATOM 0 H TYR A 11 0.514 4.454 -5.351 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.231 5.415 -5.333 1.00 1.00 H new ATOM 0 HB2 TYR A 11 0.408 6.634 -6.264 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.121 7.489 -6.229 1.00 1.00 H new ATOM 0 HD1 TYR A 11 1.494 5.889 -4.148 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.152 8.158 -4.122 1.00 1.00 H new ATOM 0 HE1 TYR A 11 1.819 6.385 -1.739 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -1.827 8.655 -1.716 1.00 1.00 H new ATOM 0 HH TYR A 11 -0.543 8.381 0.092 1.00 1.00 H new ATOM 206 N ILE A 12 -1.242 3.916 -7.833 1.00 1.00 N ATOM 207 CA ILE A 12 -1.488 3.530 -9.217 1.00 1.00 C ATOM 208 C ILE A 12 -2.989 3.463 -9.489 1.00 1.00 C ATOM 209 O ILE A 12 -3.464 3.940 -10.520 1.00 1.00 O ATOM 210 CB ILE A 12 -0.846 2.165 -9.488 1.00 1.00 C ATOM 211 CG1 ILE A 12 0.677 2.305 -9.436 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.259 1.661 -10.873 1.00 1.00 C ATOM 213 CD1 ILE A 12 1.319 0.918 -9.405 1.00 1.00 C ATOM 0 H ILE A 12 -0.764 3.208 -7.276 1.00 1.00 H new ATOM 0 HA ILE A 12 -1.048 4.276 -9.879 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.180 1.454 -8.732 1.00 1.00 H new ATOM 0 HG12 ILE A 12 1.031 2.861 -10.304 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.970 2.872 -8.553 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -0.799 0.690 -11.059 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.344 1.563 -10.916 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -0.929 2.370 -11.632 1.00 1.00 H new ATOM 0 HD11 ILE A 12 2.404 1.020 -9.368 1.00 1.00 H new ATOM 0 HD12 ILE A 12 0.975 0.377 -8.523 1.00 1.00 H new ATOM 0 HD13 ILE A 12 1.037 0.366 -10.302 1.00 1.00 H new ATOM 225 N LEU A 13 -3.729 2.871 -8.557 1.00 1.00 N ATOM 226 CA LEU A 13 -5.177 2.747 -8.700 1.00 1.00 C ATOM 227 C LEU A 13 -5.867 4.012 -8.205 1.00 1.00 C ATOM 228 O LEU A 13 -5.293 5.077 -8.359 1.00 1.00 O ATOM 229 CB LEU A 13 -5.677 1.544 -7.897 1.00 1.00 C ATOM 230 CG LEU A 13 -4.964 0.269 -8.362 1.00 1.00 C ATOM 231 CD1 LEU A 13 -5.421 -0.911 -7.497 1.00 1.00 C ATOM 232 CD2 LEU A 13 -5.295 -0.016 -9.839 1.00 1.00 C ATOM 233 OXT LEU A 13 -6.963 3.899 -7.678 1.00 1.00 O ATOM 0 H LEU A 13 -3.353 2.471 -7.698 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.413 2.603 -9.754 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.495 1.705 -6.834 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.754 1.435 -8.023 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.887 0.405 -8.261 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.916 -1.820 -7.825 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -5.174 -0.715 -6.454 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -6.499 -1.039 -7.596 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -4.783 -0.924 -10.158 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -6.371 -0.148 -9.952 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -4.965 0.822 -10.454 1.00 1.00 H new TER 245 LEU A 13