USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 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+ 157:sc= -0.186 (180deg=-0.999) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.99! C(o=-2!,f=-7.9!) USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= -0.0265 (180deg=-0.531) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.180 -11.181 6.823 1.00 1.00 N ATOM 2 CA GLU A 1 -2.882 -10.105 7.811 1.00 1.00 C ATOM 3 C GLU A 1 -2.446 -8.843 7.072 1.00 1.00 C ATOM 4 O GLU A 1 -1.414 -8.252 7.389 1.00 1.00 O ATOM 5 CB GLU A 1 -1.769 -10.577 8.751 1.00 1.00 C ATOM 6 CG GLU A 1 -0.575 -11.069 7.928 1.00 1.00 C ATOM 7 CD GLU A 1 0.530 -11.559 8.857 1.00 1.00 C ATOM 8 OE1 GLU A 1 0.214 -12.243 9.815 1.00 1.00 O ATOM 9 OE2 GLU A 1 1.680 -11.244 8.593 1.00 1.00 O ATOM 0 H1 GLU A 1 -3.095 -12.109 7.284 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.148 -11.062 6.461 1.00 1.00 H new ATOM 0 H3 GLU A 1 -2.506 -11.124 6.033 1.00 1.00 H new ATOM 0 HA GLU A 1 -3.774 -9.882 8.396 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -1.461 -9.761 9.405 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.136 -11.378 9.392 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -0.887 -11.875 7.264 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -0.201 -10.263 7.297 1.00 1.00 H new ATOM 18 N LEU A 2 -3.244 -8.436 6.090 1.00 1.00 N ATOM 19 CA LEU A 2 -2.935 -7.241 5.312 1.00 1.00 C ATOM 20 C LEU A 2 -3.213 -5.983 6.127 1.00 1.00 C ATOM 21 O LEU A 2 -4.160 -5.937 6.913 1.00 1.00 O ATOM 22 CB LEU A 2 -3.785 -7.211 4.038 1.00 1.00 C ATOM 23 CG LEU A 2 -3.376 -8.352 3.094 1.00 1.00 C ATOM 24 CD1 LEU A 2 -4.400 -8.443 1.958 1.00 1.00 C ATOM 25 CD2 LEU A 2 -1.973 -8.093 2.507 1.00 1.00 C ATOM 0 H LEU A 2 -4.103 -8.912 5.815 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.878 -7.270 5.049 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -4.840 -7.304 4.295 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -3.663 -6.252 3.534 1.00 1.00 H new ATOM 0 HG LEU A 2 -3.348 -9.288 3.652 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -4.121 -9.250 1.280 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -5.388 -8.643 2.374 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -4.421 -7.501 1.411 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -1.700 -8.912 1.841 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -1.980 -7.157 1.948 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -1.246 -8.027 3.317 1.00 1.00 H new ATOM 37 N TYR A 3 -2.384 -4.963 5.933 1.00 1.00 N ATOM 38 CA TYR A 3 -2.547 -3.704 6.650 1.00 1.00 C ATOM 39 C TYR A 3 -3.639 -2.859 6.004 1.00 1.00 C ATOM 40 O TYR A 3 -3.754 -2.810 4.778 1.00 1.00 O ATOM 41 CB TYR A 3 -1.228 -2.928 6.643 1.00 1.00 C ATOM 42 CG TYR A 3 -0.191 -3.686 7.435 1.00 1.00 C ATOM 43 CD1 TYR A 3 0.550 -4.706 6.824 1.00 1.00 C ATOM 44 CD2 TYR A 3 0.032 -3.367 8.780 1.00 1.00 C ATOM 45 CE1 TYR A 3 1.514 -5.407 7.560 1.00 1.00 C ATOM 46 CE2 TYR A 3 0.995 -4.070 9.515 1.00 1.00 C ATOM 47 CZ TYR A 3 1.736 -5.089 8.904 1.00 1.00 C ATOM 48 OH TYR A 3 2.684 -5.780 9.630 1.00 1.00 O ATOM 0 H TYR A 3 -1.595 -4.983 5.287 1.00 1.00 H new ATOM 0 HA TYR A 3 -2.834 -3.925 7.678 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -0.884 -2.784 5.619 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -1.375 -1.937 7.072 1.00 1.00 H new ATOM 0 HD1 TYR A 3 0.378 -4.952 5.786 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -0.538 -2.579 9.250 1.00 1.00 H new ATOM 0 HE1 TYR A 3 2.086 -6.193 7.090 1.00 1.00 H new ATOM 0 HE2 TYR A 3 1.166 -3.826 10.553 1.00 1.00 H new ATOM 0 HH TYR A 3 2.712 -5.433 10.546 1.00 1.00 H new ATOM 58 N GLU A 4 -4.437 -2.194 6.832 1.00 1.00 N ATOM 59 CA GLU A 4 -5.515 -1.355 6.325 1.00 1.00 C ATOM 60 C GLU A 4 -4.951 -0.172 5.547 1.00 1.00 C ATOM 61 O GLU A 4 -5.513 0.237 4.530 1.00 1.00 O ATOM 62 CB GLU A 4 -6.384 -0.855 7.491 1.00 1.00 C ATOM 63 CG GLU A 4 -5.553 0.038 8.443 1.00 1.00 C ATOM 64 CD GLU A 4 -5.695 1.516 8.068 1.00 1.00 C ATOM 65 OE1 GLU A 4 -5.953 1.794 6.909 1.00 1.00 O ATOM 66 OE2 GLU A 4 -5.546 2.345 8.950 1.00 1.00 O ATOM 0 H GLU A 4 -4.359 -2.219 7.849 1.00 1.00 H new ATOM 0 HA GLU A 4 -6.131 -1.950 5.651 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -7.233 -0.292 7.104 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -6.789 -1.705 8.041 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -5.883 -0.114 9.471 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -4.504 -0.254 8.398 1.00 1.00 H new ATOM 73 N ASN A 5 -3.835 0.373 6.025 1.00 1.00 N ATOM 74 CA ASN A 5 -3.199 1.510 5.359 1.00 1.00 C ATOM 75 C ASN A 5 -2.185 1.022 4.329 1.00 1.00 C ATOM 76 O ASN A 5 -1.423 0.092 4.588 1.00 1.00 O ATOM 77 CB ASN A 5 -2.493 2.392 6.390 1.00 1.00 C ATOM 78 CG ASN A 5 -1.317 1.637 7.005 1.00 1.00 C ATOM 79 OD1 ASN A 5 -1.263 0.410 6.938 1.00 1.00 O ATOM 80 ND2 ASN A 5 -0.365 2.303 7.597 1.00 1.00 N ATOM 0 H ASN A 5 -3.354 0.050 6.865 1.00 1.00 H new ATOM 0 HA ASN A 5 -3.970 2.090 4.853 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -2.140 3.308 5.916 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -3.195 2.687 7.170 1.00 1.00 H new ATOM 0 HD21 ASN A 5 0.427 1.806 8.006 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -0.412 3.320 7.651 1.00 1.00 H new ATOM 87 N LYS A 6 -2.183 1.654 3.158 1.00 1.00 N ATOM 88 CA LYS A 6 -1.256 1.267 2.101 1.00 1.00 C ATOM 89 C LYS A 6 0.175 1.241 2.636 1.00 1.00 C ATOM 90 O LYS A 6 0.491 1.944 3.596 1.00 1.00 O ATOM 91 CB LYS A 6 -1.345 2.268 0.931 1.00 1.00 C ATOM 92 CG LYS A 6 -2.504 1.891 0.001 1.00 1.00 C ATOM 93 CD LYS A 6 -3.820 1.929 0.777 1.00 1.00 C ATOM 94 CE LYS A 6 -4.993 1.768 -0.191 1.00 1.00 C ATOM 95 NZ LYS A 6 -4.797 0.533 -1.003 1.00 1.00 N ATOM 0 H LYS A 6 -2.805 2.427 2.920 1.00 1.00 H new ATOM 0 HA LYS A 6 -1.526 0.271 1.750 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -1.491 3.277 1.316 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.408 2.272 0.374 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.547 2.582 -0.841 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.343 0.895 -0.412 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -3.838 1.133 1.521 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -3.908 2.872 1.317 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -5.930 1.708 0.362 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -5.063 2.638 -0.843 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -5.711 0.223 -1.389 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -4.140 0.732 -1.785 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -4.402 -0.219 -0.402 1.00 1.00 H new ATOM 109 N PRO A 7 1.055 0.483 2.024 1.00 1.00 N ATOM 110 CA PRO A 7 2.476 0.425 2.449 1.00 1.00 C ATOM 111 C PRO A 7 3.243 1.549 1.771 1.00 1.00 C ATOM 112 O PRO A 7 3.058 2.721 2.101 1.00 1.00 O ATOM 113 CB PRO A 7 2.916 -0.939 1.937 1.00 1.00 C ATOM 114 CG PRO A 7 2.185 -1.077 0.642 1.00 1.00 C ATOM 115 CD PRO A 7 0.820 -0.401 0.859 1.00 1.00 C ATOM 0 HA PRO A 7 2.640 0.543 3.520 1.00 1.00 H new ATOM 0 HB2 PRO A 7 3.996 -0.986 1.795 1.00 1.00 H new ATOM 0 HB3 PRO A 7 2.651 -1.734 2.634 1.00 1.00 H new ATOM 0 HG2 PRO A 7 2.734 -0.599 -0.170 1.00 1.00 H new ATOM 0 HG3 PRO A 7 2.064 -2.126 0.371 1.00 1.00 H new ATOM 0 HD2 PRO A 7 0.508 0.165 -0.019 1.00 1.00 H new ATOM 0 HD3 PRO A 7 0.037 -1.132 1.061 1.00 1.00 H new ATOM 123 N ARG A 8 4.047 1.199 0.775 1.00 1.00 N ATOM 124 CA ARG A 8 4.764 2.197 0.013 1.00 1.00 C ATOM 125 C ARG A 8 3.821 2.707 -1.060 1.00 1.00 C ATOM 126 O ARG A 8 2.764 2.119 -1.266 1.00 1.00 O ATOM 127 CB ARG A 8 6.023 1.576 -0.607 1.00 1.00 C ATOM 128 CG ARG A 8 6.956 2.674 -1.130 1.00 1.00 C ATOM 129 CD ARG A 8 8.253 2.040 -1.634 1.00 1.00 C ATOM 130 NE ARG A 8 9.208 3.077 -2.009 1.00 1.00 N ATOM 131 CZ ARG A 8 10.283 2.793 -2.737 1.00 1.00 C ATOM 132 NH1 ARG A 8 10.509 1.565 -3.115 1.00 1.00 N ATOM 133 NH2 ARG A 8 11.113 3.744 -3.072 1.00 1.00 N ATOM 0 H ARG A 8 4.214 0.236 0.482 1.00 1.00 H new ATOM 0 HA ARG A 8 5.087 3.022 0.648 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.543 0.972 0.137 1.00 1.00 H new ATOM 0 HB3 ARG A 8 5.744 0.908 -1.422 1.00 1.00 H new ATOM 0 HG2 ARG A 8 6.471 3.226 -1.935 1.00 1.00 H new ATOM 0 HG3 ARG A 8 7.172 3.391 -0.338 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.681 1.404 -0.859 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.044 1.400 -2.491 1.00 1.00 H new ATOM 0 HE ARG A 8 9.048 4.038 -1.707 1.00 1.00 H new ATOM 0 HH11 ARG A 8 9.861 0.823 -2.852 1.00 1.00 H new ATOM 0 HH12 ARG A 8 11.334 1.347 -3.674 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.936 4.704 -2.775 1.00 1.00 H new ATOM 0 HH22 ARG A 8 11.938 3.527 -3.631 1.00 1.00 H new ATOM 147 N ARG A 9 4.186 3.767 -1.758 1.00 1.00 N ATOM 148 CA ARG A 9 3.314 4.265 -2.805 1.00 1.00 C ATOM 149 C ARG A 9 3.118 3.137 -3.824 1.00 1.00 C ATOM 150 O ARG A 9 4.083 2.740 -4.477 1.00 1.00 O ATOM 151 CB ARG A 9 3.967 5.471 -3.492 1.00 1.00 C ATOM 152 CG ARG A 9 4.201 6.600 -2.470 1.00 1.00 C ATOM 153 CD ARG A 9 2.945 7.470 -2.345 1.00 1.00 C ATOM 154 NE ARG A 9 2.629 8.082 -3.631 1.00 1.00 N ATOM 155 CZ ARG A 9 3.282 9.157 -4.060 1.00 1.00 C ATOM 156 NH1 ARG A 9 4.218 9.688 -3.321 1.00 1.00 N ATOM 157 NH2 ARG A 9 2.989 9.682 -5.216 1.00 1.00 N ATOM 0 H ARG A 9 5.054 4.287 -1.625 1.00 1.00 H new ATOM 0 HA ARG A 9 2.356 4.577 -2.388 1.00 1.00 H new ATOM 0 HB2 ARG A 9 4.915 5.174 -3.941 1.00 1.00 H new ATOM 0 HB3 ARG A 9 3.329 5.828 -4.300 1.00 1.00 H new ATOM 0 HG2 ARG A 9 4.456 6.175 -1.499 1.00 1.00 H new ATOM 0 HG3 ARG A 9 5.047 7.213 -2.781 1.00 1.00 H new ATOM 0 HD2 ARG A 9 2.105 6.863 -2.006 1.00 1.00 H new ATOM 0 HD3 ARG A 9 3.103 8.244 -1.594 1.00 1.00 H new ATOM 0 HE ARG A 9 1.894 7.678 -4.211 1.00 1.00 H new ATOM 0 HH11 ARG A 9 4.447 9.278 -2.416 1.00 1.00 H new ATOM 0 HH12 ARG A 9 4.720 10.513 -3.649 1.00 1.00 H new ATOM 0 HH21 ARG A 9 2.257 9.268 -5.793 1.00 1.00 H new ATOM 0 HH22 ARG A 9 3.491 10.507 -5.543 1.00 1.00 H new ATOM 171 N PRO A 10 1.928 2.571 -3.951 1.00 1.00 N ATOM 172 CA PRO A 10 1.704 1.435 -4.894 1.00 1.00 C ATOM 173 C PRO A 10 2.217 1.731 -6.309 1.00 1.00 C ATOM 174 O PRO A 10 2.992 2.662 -6.523 1.00 1.00 O ATOM 175 CB PRO A 10 0.179 1.241 -4.897 1.00 1.00 C ATOM 176 CG PRO A 10 -0.286 1.788 -3.588 1.00 1.00 C ATOM 177 CD PRO A 10 0.676 2.926 -3.236 1.00 1.00 C ATOM 0 HA PRO A 10 2.250 0.545 -4.579 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.284 1.768 -5.731 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -0.084 0.188 -5.000 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.311 2.153 -3.660 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.275 1.017 -2.818 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.289 3.891 -3.563 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.836 2.995 -2.160 1.00 1.00 H new ATOM 185 N TYR A 11 1.769 0.929 -7.270 1.00 1.00 N ATOM 186 CA TYR A 11 2.181 1.107 -8.660 1.00 1.00 C ATOM 187 C TYR A 11 1.596 2.388 -9.251 1.00 1.00 C ATOM 188 O TYR A 11 1.555 2.553 -10.471 1.00 1.00 O ATOM 189 CB TYR A 11 1.723 -0.091 -9.494 1.00 1.00 C ATOM 190 CG TYR A 11 2.419 -1.341 -9.013 1.00 1.00 C ATOM 191 CD1 TYR A 11 1.887 -2.068 -7.941 1.00 1.00 C ATOM 192 CD2 TYR A 11 3.591 -1.777 -9.642 1.00 1.00 C ATOM 193 CE1 TYR A 11 2.530 -3.230 -7.496 1.00 1.00 C ATOM 194 CE2 TYR A 11 4.233 -2.938 -9.197 1.00 1.00 C ATOM 195 CZ TYR A 11 3.702 -3.665 -8.125 1.00 1.00 C ATOM 196 OH TYR A 11 4.333 -4.813 -7.688 1.00 1.00 O ATOM 0 H TYR A 11 1.125 0.154 -7.114 1.00 1.00 H new ATOM 0 HA TYR A 11 3.268 1.182 -8.682 1.00 1.00 H new ATOM 0 HB2 TYR A 11 0.643 -0.211 -9.413 1.00 1.00 H new ATOM 0 HB3 TYR A 11 1.947 0.080 -10.547 1.00 1.00 H new ATOM 0 HD1 TYR A 11 0.981 -1.733 -7.458 1.00 1.00 H new ATOM 0 HD2 TYR A 11 4.000 -1.218 -10.470 1.00 1.00 H new ATOM 0 HE1 TYR A 11 2.122 -3.790 -6.668 1.00 1.00 H new ATOM 0 HE2 TYR A 11 5.139 -3.273 -9.681 1.00 1.00 H new ATOM 0 HH TYR A 11 5.132 -4.975 -8.233 1.00 1.00 H new ATOM 206 N ILE A 12 1.148 3.295 -8.388 1.00 1.00 N ATOM 207 CA ILE A 12 0.575 4.554 -8.851 1.00 1.00 C ATOM 208 C ILE A 12 1.673 5.505 -9.318 1.00 1.00 C ATOM 209 O ILE A 12 1.689 6.680 -8.950 1.00 1.00 O ATOM 210 CB ILE A 12 -0.233 5.209 -7.729 1.00 1.00 C ATOM 211 CG1 ILE A 12 0.644 5.342 -6.479 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.457 4.347 -7.410 1.00 1.00 C ATOM 213 CD1 ILE A 12 -0.082 6.179 -5.426 1.00 1.00 C ATOM 0 H ILE A 12 1.170 3.184 -7.374 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.085 4.341 -9.692 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.562 6.198 -8.047 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.874 4.355 -6.078 1.00 1.00 H new ATOM 0 HG13 ILE A 12 1.594 5.810 -6.738 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.032 4.814 -6.611 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.080 4.256 -8.300 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -1.132 3.357 -7.092 1.00 1.00 H new ATOM 0 HD11 ILE A 12 0.545 6.271 -4.539 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.289 7.171 -5.829 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -1.020 5.693 -5.158 1.00 1.00 H new ATOM 225 N LEU A 13 2.588 4.989 -10.135 1.00 1.00 N ATOM 226 CA LEU A 13 3.688 5.797 -10.655 1.00 1.00 C ATOM 227 C LEU A 13 3.188 7.186 -11.061 1.00 1.00 C ATOM 228 O LEU A 13 3.621 8.150 -10.453 1.00 1.00 O ATOM 229 CB LEU A 13 4.320 5.087 -11.866 1.00 1.00 C ATOM 230 CG LEU A 13 5.796 5.499 -12.045 1.00 1.00 C ATOM 231 CD1 LEU A 13 5.912 7.027 -12.075 1.00 1.00 C ATOM 232 CD2 LEU A 13 6.667 4.933 -10.902 1.00 1.00 C ATOM 233 OXT LEU A 13 2.379 7.259 -11.971 1.00 1.00 O ATOM 0 H LEU A 13 2.590 4.019 -10.450 1.00 1.00 H new ATOM 0 HA LEU A 13 4.439 5.917 -9.874 1.00 1.00 H new ATOM 0 HB2 LEU A 13 4.254 4.007 -11.733 1.00 1.00 H new ATOM 0 HB3 LEU A 13 3.759 5.332 -12.768 1.00 1.00 H new ATOM 0 HG LEU A 13 6.154 5.089 -12.989 1.00 1.00 H new ATOM 0 HD11 LEU A 13 6.957 7.310 -12.202 1.00 1.00 H new ATOM 0 HD12 LEU A 13 5.326 7.420 -12.906 1.00 1.00 H new ATOM 0 HD13 LEU A 13 5.535 7.439 -11.139 1.00 1.00 H new ATOM 0 HD21 LEU A 13 7.703 5.237 -11.050 1.00 1.00 H new ATOM 0 HD22 LEU A 13 6.309 5.318 -9.947 1.00 1.00 H new ATOM 0 HD23 LEU A 13 6.604 3.845 -10.901 1.00 1.00 H new TER 245 LEU A 13