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+ 158:sc= -0.168 (180deg=-0.833) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 154:sc= -0.0825 (180deg=-0.556) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.976 -4.062 9.279 1.00 1.00 N ATOM 2 CA GLU A 1 -2.842 -3.847 8.337 1.00 1.00 C ATOM 3 C GLU A 1 -2.169 -2.509 8.634 1.00 1.00 C ATOM 4 O GLU A 1 -2.189 -1.593 7.812 1.00 1.00 O ATOM 5 CB GLU A 1 -3.365 -3.870 6.897 1.00 1.00 C ATOM 6 CG GLU A 1 -4.606 -2.979 6.782 1.00 1.00 C ATOM 7 CD GLU A 1 -5.109 -2.960 5.343 1.00 1.00 C ATOM 8 OE1 GLU A 1 -4.425 -3.496 4.487 1.00 1.00 O ATOM 9 OE2 GLU A 1 -6.178 -2.414 5.120 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.644 -4.745 8.868 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.613 -4.432 10.180 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.464 -3.159 9.447 1.00 1.00 H new ATOM 0 HA GLU A 1 -2.108 -4.643 8.462 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -2.591 -3.521 6.213 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -3.611 -4.891 6.606 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -5.390 -3.347 7.444 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -4.366 -1.966 7.105 1.00 1.00 H new ATOM 18 N LEU A 2 -1.560 -2.406 9.811 1.00 1.00 N ATOM 19 CA LEU A 2 -0.880 -1.175 10.199 1.00 1.00 C ATOM 20 C LEU A 2 0.317 -0.925 9.287 1.00 1.00 C ATOM 21 O LEU A 2 0.567 0.207 8.877 1.00 1.00 O ATOM 22 CB LEU A 2 -0.402 -1.272 11.650 1.00 1.00 C ATOM 23 CG LEU A 2 -1.605 -1.300 12.603 1.00 1.00 C ATOM 24 CD1 LEU A 2 -1.121 -1.634 14.018 1.00 1.00 C ATOM 25 CD2 LEU A 2 -2.325 0.066 12.609 1.00 1.00 C ATOM 0 H LEU A 2 -1.523 -3.151 10.506 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.583 -0.347 10.105 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.198 -2.172 11.784 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.239 -0.423 11.887 1.00 1.00 H new ATOM 0 HG LEU A 2 -2.308 -2.060 12.263 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.972 -1.655 14.698 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -0.635 -2.609 14.015 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -0.411 -0.876 14.348 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -3.175 0.026 13.290 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -1.632 0.841 12.938 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -2.677 0.296 11.603 1.00 1.00 H new ATOM 37 N TYR A 3 1.051 -1.988 8.966 1.00 1.00 N ATOM 38 CA TYR A 3 2.215 -1.860 8.091 1.00 1.00 C ATOM 39 C TYR A 3 1.785 -1.959 6.630 1.00 1.00 C ATOM 40 O TYR A 3 1.749 -3.047 6.055 1.00 1.00 O ATOM 41 CB TYR A 3 3.229 -2.964 8.400 1.00 1.00 C ATOM 42 CG TYR A 3 3.675 -2.852 9.838 1.00 1.00 C ATOM 43 CD1 TYR A 3 2.946 -3.490 10.847 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.821 -2.114 10.159 1.00 1.00 C ATOM 45 CE1 TYR A 3 3.362 -3.390 12.180 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.238 -2.014 11.493 1.00 1.00 C ATOM 47 CZ TYR A 3 4.506 -2.652 12.503 1.00 1.00 C ATOM 48 OH TYR A 3 4.915 -2.559 13.818 1.00 1.00 O ATOM 0 H TYR A 3 0.865 -2.936 9.293 1.00 1.00 H new ATOM 0 HA TYR A 3 2.677 -0.888 8.265 1.00 1.00 H new ATOM 0 HB2 TYR A 3 2.783 -3.942 8.222 1.00 1.00 H new ATOM 0 HB3 TYR A 3 4.088 -2.880 7.734 1.00 1.00 H new ATOM 0 HD1 TYR A 3 2.063 -4.059 10.598 1.00 1.00 H new ATOM 0 HD2 TYR A 3 5.383 -1.622 9.379 1.00 1.00 H new ATOM 0 HE1 TYR A 3 2.800 -3.883 12.959 1.00 1.00 H new ATOM 0 HE2 TYR A 3 6.122 -1.446 11.742 1.00 1.00 H new ATOM 0 HH TYR A 3 5.726 -2.012 13.870 1.00 1.00 H new ATOM 58 N GLU A 4 1.459 -0.812 6.035 1.00 1.00 N ATOM 59 CA GLU A 4 1.030 -0.771 4.637 1.00 1.00 C ATOM 60 C GLU A 4 2.225 -0.496 3.730 1.00 1.00 C ATOM 61 O GLU A 4 3.062 0.351 4.039 1.00 1.00 O ATOM 62 CB GLU A 4 -0.014 0.332 4.449 1.00 1.00 C ATOM 63 CG GLU A 4 -1.292 -0.031 5.208 1.00 1.00 C ATOM 64 CD GLU A 4 -2.313 1.092 5.063 1.00 1.00 C ATOM 65 OE1 GLU A 4 -2.030 2.031 4.337 1.00 1.00 O ATOM 66 OE2 GLU A 4 -3.363 0.997 5.677 1.00 1.00 O ATOM 0 H GLU A 4 1.483 0.097 6.496 1.00 1.00 H new ATOM 0 HA GLU A 4 0.594 -1.735 4.374 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.378 1.282 4.811 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.233 0.461 3.389 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.704 -0.963 4.820 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.066 -0.196 6.261 1.00 1.00 H new ATOM 73 N ASN A 5 2.310 -1.217 2.606 1.00 1.00 N ATOM 74 CA ASN A 5 3.421 -1.031 1.676 1.00 1.00 C ATOM 75 C ASN A 5 3.027 -0.065 0.558 1.00 1.00 C ATOM 76 O ASN A 5 1.902 0.431 0.519 1.00 1.00 O ATOM 77 CB ASN A 5 3.821 -2.376 1.086 1.00 1.00 C ATOM 78 CG ASN A 5 3.892 -3.428 2.187 1.00 1.00 C ATOM 79 OD1 ASN A 5 4.802 -3.402 3.015 1.00 1.00 O ATOM 80 ND2 ASN A 5 2.976 -4.355 2.251 1.00 1.00 N ATOM 0 H ASN A 5 1.631 -1.924 2.324 1.00 1.00 H new ATOM 0 HA ASN A 5 4.267 -0.606 2.216 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.099 -2.679 0.328 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.788 -2.292 0.589 1.00 1.00 H new ATOM 0 HD21 ASN A 5 3.014 -5.059 2.988 1.00 1.00 H new ATOM 0 HD22 ASN A 5 2.222 -4.375 1.564 1.00 1.00 H new ATOM 87 N LYS A 6 3.980 0.230 -0.323 1.00 1.00 N ATOM 88 CA LYS A 6 3.761 1.183 -1.421 1.00 1.00 C ATOM 89 C LYS A 6 3.441 0.530 -2.783 1.00 1.00 C ATOM 90 O LYS A 6 2.730 1.124 -3.572 1.00 1.00 O ATOM 91 CB LYS A 6 5.008 2.062 -1.576 1.00 1.00 C ATOM 92 CG LYS A 6 5.565 2.427 -0.194 1.00 1.00 C ATOM 93 CD LYS A 6 4.488 3.138 0.628 1.00 1.00 C ATOM 94 CE LYS A 6 5.129 3.776 1.864 1.00 1.00 C ATOM 95 NZ LYS A 6 5.999 4.912 1.450 1.00 1.00 N ATOM 0 H LYS A 6 4.916 -0.176 -0.302 1.00 1.00 H new ATOM 0 HA LYS A 6 2.881 1.764 -1.145 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.766 1.534 -2.155 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.758 2.968 -2.128 1.00 1.00 H new ATOM 0 HG2 LYS A 6 5.896 1.527 0.324 1.00 1.00 H new ATOM 0 HG3 LYS A 6 6.437 3.071 -0.302 1.00 1.00 H new ATOM 0 HD2 LYS A 6 3.999 3.902 0.023 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.718 2.428 0.930 1.00 1.00 H new ATOM 0 HE2 LYS A 6 4.355 4.128 2.546 1.00 1.00 H new ATOM 0 HE3 LYS A 6 5.717 3.034 2.405 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 6.075 5.594 2.232 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 6.945 4.555 1.209 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 5.585 5.382 0.620 1.00 1.00 H new ATOM 109 N PRO A 7 3.972 -0.629 -3.098 1.00 1.00 N ATOM 110 CA PRO A 7 3.763 -1.312 -4.406 1.00 1.00 C ATOM 111 C PRO A 7 2.727 -2.425 -4.337 1.00 1.00 C ATOM 112 O PRO A 7 2.265 -2.934 -5.359 1.00 1.00 O ATOM 113 CB PRO A 7 5.141 -1.872 -4.647 1.00 1.00 C ATOM 114 CG PRO A 7 5.592 -2.324 -3.284 1.00 1.00 C ATOM 115 CD PRO A 7 4.824 -1.454 -2.261 1.00 1.00 C ATOM 0 HA PRO A 7 3.381 -0.653 -5.186 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.117 -2.700 -5.355 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.812 -1.119 -5.060 1.00 1.00 H new ATOM 0 HG2 PRO A 7 5.376 -3.382 -3.134 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.669 -2.199 -3.170 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.241 -2.064 -1.571 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.502 -0.850 -1.658 1.00 1.00 H new ATOM 123 N ARG A 8 2.317 -2.734 -3.118 1.00 1.00 N ATOM 124 CA ARG A 8 1.276 -3.719 -2.866 1.00 1.00 C ATOM 125 C ARG A 8 0.041 -2.918 -2.510 1.00 1.00 C ATOM 126 O ARG A 8 -1.088 -3.273 -2.846 1.00 1.00 O ATOM 127 CB ARG A 8 1.721 -4.667 -1.719 1.00 1.00 C ATOM 128 CG ARG A 8 0.566 -4.998 -0.745 1.00 1.00 C ATOM 129 CD ARG A 8 -0.655 -5.580 -1.491 1.00 1.00 C ATOM 130 NE ARG A 8 -0.935 -6.926 -1.001 1.00 1.00 N ATOM 131 CZ ARG A 8 -2.067 -7.549 -1.308 1.00 1.00 C ATOM 132 NH1 ARG A 8 -2.947 -6.963 -2.075 1.00 1.00 N ATOM 133 NH2 ARG A 8 -2.300 -8.745 -0.839 1.00 1.00 N ATOM 0 H ARG A 8 2.697 -2.308 -2.273 1.00 1.00 H new ATOM 0 HA ARG A 8 1.076 -4.359 -3.726 1.00 1.00 H new ATOM 0 HB2 ARG A 8 2.109 -5.592 -2.146 1.00 1.00 H new ATOM 0 HB3 ARG A 8 2.538 -4.204 -1.165 1.00 1.00 H new ATOM 0 HG2 ARG A 8 0.912 -5.713 0.002 1.00 1.00 H new ATOM 0 HG3 ARG A 8 0.270 -4.096 -0.210 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -1.524 -4.940 -1.341 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.460 -5.606 -2.563 1.00 1.00 H new ATOM 0 HE ARG A 8 -0.248 -7.397 -0.412 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -2.765 -6.027 -2.438 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -3.817 -7.441 -2.311 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -1.613 -9.200 -0.238 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -3.169 -9.225 -1.074 1.00 1.00 H new ATOM 147 N ARG A 9 0.305 -1.793 -1.842 1.00 1.00 N ATOM 148 CA ARG A 9 -0.731 -0.855 -1.432 1.00 1.00 C ATOM 149 C ARG A 9 -0.496 0.550 -2.043 1.00 1.00 C ATOM 150 O ARG A 9 -0.591 1.562 -1.348 1.00 1.00 O ATOM 151 CB ARG A 9 -0.739 -0.814 0.108 1.00 1.00 C ATOM 152 CG ARG A 9 -1.875 -1.694 0.660 1.00 1.00 C ATOM 153 CD ARG A 9 -1.894 -1.623 2.186 1.00 1.00 C ATOM 154 NE ARG A 9 -2.549 -0.395 2.619 1.00 1.00 N ATOM 155 CZ ARG A 9 -3.870 -0.263 2.562 1.00 1.00 C ATOM 156 NH1 ARG A 9 -4.608 -1.248 2.128 1.00 1.00 N ATOM 157 NH2 ARG A 9 -4.430 0.856 2.933 1.00 1.00 N ATOM 0 H ARG A 9 1.247 -1.510 -1.572 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.704 -1.183 -1.799 1.00 1.00 H new ATOM 0 HB2 ARG A 9 0.220 -1.162 0.493 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -0.866 0.213 0.451 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -2.832 -1.360 0.260 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.737 -2.726 0.337 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -2.419 -2.488 2.592 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -0.876 -1.658 2.573 1.00 1.00 H new ATOM 0 HE ARG A 9 -1.983 0.377 2.972 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -4.171 -2.121 1.832 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -5.622 -1.145 2.085 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -3.854 1.629 3.266 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -5.444 0.958 2.889 1.00 1.00 H new ATOM 171 N PRO A 10 -0.194 0.624 -3.317 1.00 1.00 N ATOM 172 CA PRO A 10 0.058 1.915 -4.026 1.00 1.00 C ATOM 173 C PRO A 10 -1.205 2.770 -4.115 1.00 1.00 C ATOM 174 O PRO A 10 -2.318 2.246 -4.129 1.00 1.00 O ATOM 175 CB PRO A 10 0.554 1.481 -5.424 1.00 1.00 C ATOM 176 CG PRO A 10 0.004 0.107 -5.611 1.00 1.00 C ATOM 177 CD PRO A 10 -0.060 -0.515 -4.218 1.00 1.00 C ATOM 0 HA PRO A 10 0.780 2.542 -3.503 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.197 2.159 -6.199 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.643 1.482 -5.476 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.985 0.142 -6.068 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.641 -0.481 -6.272 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -0.906 -1.196 -4.126 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.839 -1.091 -3.999 1.00 1.00 H new ATOM 185 N TYR A 11 -1.024 4.085 -4.170 1.00 1.00 N ATOM 186 CA TYR A 11 -2.155 5.002 -4.254 1.00 1.00 C ATOM 187 C TYR A 11 -2.677 5.074 -5.684 1.00 1.00 C ATOM 188 O TYR A 11 -3.587 5.844 -5.988 1.00 1.00 O ATOM 189 CB TYR A 11 -1.725 6.398 -3.794 1.00 1.00 C ATOM 190 CG TYR A 11 -0.706 6.955 -4.759 1.00 1.00 C ATOM 191 CD1 TYR A 11 0.656 6.674 -4.584 1.00 1.00 C ATOM 192 CD2 TYR A 11 -1.125 7.754 -5.830 1.00 1.00 C ATOM 193 CE1 TYR A 11 1.597 7.194 -5.482 1.00 1.00 C ATOM 194 CE2 TYR A 11 -0.183 8.274 -6.725 1.00 1.00 C ATOM 195 CZ TYR A 11 1.177 7.992 -6.552 1.00 1.00 C ATOM 196 OH TYR A 11 2.103 8.506 -7.437 1.00 1.00 O ATOM 0 H TYR A 11 -0.110 4.538 -4.158 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.951 4.634 -3.607 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -2.591 7.058 -3.742 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.302 6.348 -2.791 1.00 1.00 H new ATOM 0 HD1 TYR A 11 0.979 6.058 -3.758 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.175 7.969 -5.965 1.00 1.00 H new ATOM 0 HE1 TYR A 11 2.647 6.979 -5.348 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -0.506 8.893 -7.549 1.00 1.00 H new ATOM 0 HH TYR A 11 1.643 9.036 -8.121 1.00 1.00 H new ATOM 206 N ILE A 12 -2.084 4.264 -6.556 1.00 1.00 N ATOM 207 CA ILE A 12 -2.480 4.232 -7.959 1.00 1.00 C ATOM 208 C ILE A 12 -3.925 3.755 -8.089 1.00 1.00 C ATOM 209 O ILE A 12 -4.705 4.312 -8.861 1.00 1.00 O ATOM 210 CB ILE A 12 -1.553 3.282 -8.733 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.115 3.840 -8.752 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.060 3.105 -10.169 1.00 1.00 C ATOM 213 CD1 ILE A 12 -0.052 5.228 -9.411 1.00 1.00 C ATOM 0 H ILE A 12 -1.329 3.622 -6.316 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.401 5.238 -8.372 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.551 2.313 -8.234 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.264 3.904 -7.732 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.535 3.151 -9.291 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.396 2.430 -10.709 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.066 2.686 -10.151 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.079 4.073 -10.670 1.00 1.00 H new ATOM 0 HD11 ILE A 12 0.977 5.587 -9.405 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.406 5.159 -10.439 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.682 5.923 -8.856 1.00 1.00 H new ATOM 225 N LEU A 13 -4.270 2.715 -7.336 1.00 1.00 N ATOM 226 CA LEU A 13 -5.620 2.167 -7.381 1.00 1.00 C ATOM 227 C LEU A 13 -6.575 3.033 -6.564 1.00 1.00 C ATOM 228 O LEU A 13 -6.426 4.242 -6.604 1.00 1.00 O ATOM 229 CB LEU A 13 -5.626 0.737 -6.830 1.00 1.00 C ATOM 230 CG LEU A 13 -4.609 -0.123 -7.591 1.00 1.00 C ATOM 231 CD1 LEU A 13 -4.592 -1.530 -6.987 1.00 1.00 C ATOM 232 CD2 LEU A 13 -4.985 -0.201 -9.080 1.00 1.00 C ATOM 233 OXT LEU A 13 -7.446 2.473 -5.918 1.00 1.00 O ATOM 0 H LEU A 13 -3.638 2.238 -6.692 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.952 2.156 -8.419 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.383 0.747 -5.767 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.623 0.306 -6.925 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.620 0.328 -7.505 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -3.871 -2.147 -7.523 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -4.309 -1.471 -5.936 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -5.584 -1.974 -7.071 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -4.255 -0.814 -9.608 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -5.975 -0.646 -9.183 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -4.992 0.802 -9.506 1.00 1.00 H new TER 245 LEU A 13