USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 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 136 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 142 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N ASP A 134 6.259 0.735 -1.120 1.00 0.00 N ATOM 94 CA ASP A 134 6.250 2.052 -1.808 1.00 0.00 C ATOM 95 C ASP A 134 5.661 3.120 -0.844 1.00 0.00 C ATOM 96 O ASP A 134 4.452 3.163 -0.588 1.00 0.00 O ATOM 97 CB ASP A 134 5.431 1.964 -3.128 1.00 0.00 C ATOM 98 CG ASP A 134 6.130 1.194 -4.258 1.00 0.00 C ATOM 99 OD1 ASP A 134 6.895 1.723 -5.063 1.00 0.00 O ATOM 100 OD2 ASP A 134 5.802 -0.139 -4.262 1.00 0.00 O ATOM 0 HA ASP A 134 7.267 2.341 -2.073 1.00 0.00 H new ATOM 0 HB2 ASP A 134 4.474 1.486 -2.917 1.00 0.00 H new ATOM 0 HB3 ASP A 134 5.213 2.974 -3.474 1.00 0.00 H new ATOM 106 N GLU A 135 6.543 3.989 -0.319 1.00 0.00 N ATOM 107 CA GLU A 135 6.141 5.119 0.572 1.00 0.00 C ATOM 108 C GLU A 135 5.487 6.310 -0.199 1.00 0.00 C ATOM 109 O GLU A 135 4.510 6.875 0.302 1.00 0.00 O ATOM 110 CB GLU A 135 7.352 5.591 1.424 1.00 0.00 C ATOM 111 CG GLU A 135 7.802 4.554 2.480 1.00 0.00 C ATOM 112 CD GLU A 135 8.957 5.040 3.355 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.142 4.868 3.070 1.00 0.00 O ATOM 114 OE2 GLU A 135 8.518 5.675 4.489 1.00 0.00 O ATOM 0 H GLU A 135 7.547 3.939 -0.491 1.00 0.00 H new ATOM 0 HA GLU A 135 5.367 4.738 1.238 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.189 5.811 0.761 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.092 6.522 1.928 1.00 0.00 H new ATOM 0 HG2 GLU A 135 6.954 4.304 3.117 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.101 3.637 1.973 1.00 0.00 H new ATOM 122 N GLN A 136 5.986 6.681 -1.398 1.00 0.00 N ATOM 123 CA GLN A 136 5.320 7.682 -2.285 1.00 0.00 C ATOM 124 C GLN A 136 4.002 7.219 -3.004 1.00 0.00 C ATOM 125 O GLN A 136 3.267 8.084 -3.488 1.00 0.00 O ATOM 126 CB GLN A 136 6.364 8.202 -3.316 1.00 0.00 C ATOM 127 CG GLN A 136 6.914 7.189 -4.355 1.00 0.00 C ATOM 128 CD GLN A 136 7.946 7.805 -5.312 1.00 0.00 C ATOM 129 OE1 GLN A 136 9.133 7.898 -4.998 1.00 0.00 O ATOM 130 NE2 GLN A 136 7.525 8.235 -6.493 1.00 0.00 N ATOM 0 H GLN A 136 6.852 6.304 -1.783 1.00 0.00 H new ATOM 0 HA GLN A 136 4.971 8.475 -1.623 1.00 0.00 H new ATOM 0 HB2 GLN A 136 5.913 9.031 -3.861 1.00 0.00 H new ATOM 0 HB3 GLN A 136 7.210 8.608 -2.762 1.00 0.00 H new ATOM 0 HG2 GLN A 136 7.371 6.351 -3.829 1.00 0.00 H new ATOM 0 HG3 GLN A 136 6.084 6.787 -4.936 1.00 0.00 H new ATOM 0 HE21 GLN A 136 6.540 8.154 -6.744 1.00 0.00 H new ATOM 0 HE22 GLN A 136 8.186 8.647 -7.151 1.00 0.00 H new ATOM 139 N PHE A 137 3.712 5.902 -3.089 1.00 0.00 N ATOM 140 CA PHE A 137 2.515 5.363 -3.784 1.00 0.00 C ATOM 141 C PHE A 137 1.920 4.207 -2.935 1.00 0.00 C ATOM 142 O PHE A 137 2.595 3.211 -2.665 1.00 0.00 O ATOM 143 CB PHE A 137 2.917 4.883 -5.216 1.00 0.00 C ATOM 144 CG PHE A 137 1.800 4.161 -6.004 1.00 0.00 C ATOM 145 CD1 PHE A 137 0.737 4.881 -6.561 1.00 0.00 C ATOM 146 CD2 PHE A 137 1.790 2.762 -6.075 1.00 0.00 C ATOM 147 CE1 PHE A 137 -0.317 4.211 -7.180 1.00 0.00 C ATOM 148 CE2 PHE A 137 0.736 2.095 -6.692 1.00 0.00 C ATOM 149 CZ PHE A 137 -0.317 2.820 -7.244 1.00 0.00 C ATOM 0 H PHE A 137 4.301 5.178 -2.677 1.00 0.00 H new ATOM 0 HA PHE A 137 1.753 6.135 -3.894 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.246 5.747 -5.793 1.00 0.00 H new ATOM 0 HB3 PHE A 137 3.772 4.212 -5.131 1.00 0.00 H new ATOM 0 HD1 PHE A 137 0.733 5.960 -6.511 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.606 2.197 -5.648 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -1.134 4.771 -7.610 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.735 1.016 -6.743 1.00 0.00 H new ATOM 0 HZ PHE A 137 -1.135 2.302 -7.723 1.00 0.00 H new ATOM 159 N ILE A 138 0.620 4.312 -2.611 1.00 0.00 N ATOM 160 CA ILE A 138 -0.148 3.189 -1.997 1.00 0.00 C ATOM 161 C ILE A 138 -0.994 2.509 -3.134 1.00 0.00 C ATOM 162 O ILE A 138 -1.610 3.235 -3.928 1.00 0.00 O ATOM 163 CB ILE A 138 -1.023 3.610 -0.760 1.00 0.00 C ATOM 164 CG1 ILE A 138 -2.150 4.662 -1.017 1.00 0.00 C ATOM 165 CG2 ILE A 138 -0.106 4.107 0.383 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.523 4.068 -1.375 1.00 0.00 C ATOM 0 H ILE A 138 0.070 5.158 -2.760 1.00 0.00 H new ATOM 0 HA ILE A 138 0.558 2.474 -1.574 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.559 2.699 -0.494 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -2.259 5.280 -0.126 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.834 5.321 -1.826 1.00 0.00 H new ATOM 0 HG21 ILE A 138 -0.716 4.398 1.238 1.00 0.00 H new ATOM 0 HG22 ILE A 138 0.574 3.308 0.677 1.00 0.00 H new ATOM 0 HG23 ILE A 138 0.470 4.966 0.040 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -4.238 4.875 -1.535 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.437 3.474 -2.285 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.869 3.433 -0.559 1.00 0.00 H new ATOM 178 N PRO A 139 -1.090 1.152 -3.257 1.00 0.00 N ATOM 179 CA PRO A 139 -1.966 0.492 -4.263 1.00 0.00 C ATOM 180 C PRO A 139 -3.485 0.569 -3.898 1.00 0.00 C ATOM 181 O PRO A 139 -3.863 0.937 -2.779 1.00 0.00 O ATOM 182 CB PRO A 139 -1.384 -0.936 -4.298 1.00 0.00 C ATOM 183 CG PRO A 139 -0.807 -1.178 -2.903 1.00 0.00 C ATOM 184 CD PRO A 139 -0.312 0.194 -2.450 1.00 0.00 C ATOM 0 HA PRO A 139 -1.960 0.970 -5.242 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.156 -1.668 -4.536 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -0.612 -1.026 -5.063 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -1.563 -1.571 -2.224 1.00 0.00 H new ATOM 0 HG3 PRO A 139 0.006 -1.904 -2.930 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.480 0.345 -1.384 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.758 0.307 -2.623 1.00 0.00 H new ATOM 192 N LYS A 140 -4.348 0.215 -4.870 1.00 0.00 N ATOM 193 CA LYS A 140 -5.826 0.311 -4.739 1.00 0.00 C ATOM 194 C LYS A 140 -6.364 -0.744 -3.724 1.00 0.00 C ATOM 195 O LYS A 140 -6.430 -1.945 -4.009 1.00 0.00 O ATOM 196 CB LYS A 140 -6.443 0.152 -6.157 1.00 0.00 C ATOM 197 CG LYS A 140 -7.953 0.465 -6.244 1.00 0.00 C ATOM 198 CD LYS A 140 -8.513 0.323 -7.673 1.00 0.00 C ATOM 199 CE LYS A 140 -10.017 0.638 -7.756 1.00 0.00 C ATOM 200 NZ LYS A 140 -10.525 0.492 -9.131 1.00 0.00 N ATOM 0 H LYS A 140 -4.045 -0.148 -5.774 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.116 1.282 -4.337 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -5.910 0.808 -6.846 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -6.278 -0.870 -6.498 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -8.497 -0.205 -5.578 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -8.130 1.480 -5.889 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -7.969 0.991 -8.340 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -8.339 -0.693 -8.028 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -10.566 -0.029 -7.091 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -10.196 1.655 -7.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -11.541 0.712 -9.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -10.017 1.146 -9.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -10.376 -0.485 -9.454 1.00 0.00 H new ATOM 213 N GLY A 141 -6.723 -0.235 -2.539 1.00 0.00 N ATOM 214 CA GLY A 141 -7.196 -1.063 -1.401 1.00 0.00 C ATOM 215 C GLY A 141 -6.306 -1.151 -0.133 1.00 0.00 C ATOM 216 O GLY A 141 -6.747 -1.785 0.829 1.00 0.00 O ATOM 0 H GLY A 141 -6.697 0.764 -2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -8.171 -0.683 -1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -7.350 -2.077 -1.770 1.00 0.00 H new ATOM 220 N CYS A 142 -5.100 -0.542 -0.094 1.00 0.00 N ATOM 221 CA CYS A 142 -4.203 -0.583 1.095 1.00 0.00 C ATOM 222 C CYS A 142 -4.629 0.508 2.118 1.00 0.00 C ATOM 223 O CYS A 142 -5.280 0.177 3.114 1.00 0.00 O ATOM 224 CB CYS A 142 -2.726 -0.524 0.636 1.00 0.00 C ATOM 225 SG CYS A 142 -1.646 -1.077 1.972 1.00 0.00 S ATOM 0 H CYS A 142 -4.718 -0.011 -0.877 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.299 -1.527 1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.584 -1.153 -0.243 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -2.467 0.494 0.345 1.00 0.00 H new ATOM 0 HG CYS A 142 -0.408 -1.027 1.578 1.00 0.00 H new