USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -1.37 X(o=-1.4,f=-1.6) USER MOD Single : A 17 HIS : no HD1:sc= -0.0256 X(o=-0.026,f=-0.3) USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= -0.0056 (180deg=-0.109) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 7 7.293 -11.975 3.657 1.00 0.00 N ATOM 82 CA CYS A 7 6.086 -11.451 4.272 1.00 0.00 C ATOM 83 C CYS A 7 6.171 -9.931 4.430 1.00 0.00 C ATOM 84 O CYS A 7 5.210 -9.229 4.124 1.00 0.00 O ATOM 85 CB CYS A 7 5.886 -12.147 5.620 1.00 0.00 C ATOM 86 SG CYS A 7 4.363 -11.706 6.494 1.00 0.00 S ATOM 0 HA CYS A 7 5.226 -11.653 3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.895 -13.225 5.460 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.735 -11.913 6.262 1.00 0.00 H new ATOM 0 HG CYS A 7 4.303 -12.357 7.617 1.00 0.00 H new ATOM 91 N VAL A 8 7.325 -9.430 4.892 1.00 0.00 N ATOM 92 CA VAL A 8 7.591 -8.006 5.055 1.00 0.00 C ATOM 93 C VAL A 8 7.545 -7.300 3.697 1.00 0.00 C ATOM 94 O VAL A 8 6.851 -6.295 3.556 1.00 0.00 O ATOM 95 CB VAL A 8 8.942 -7.813 5.770 1.00 0.00 C ATOM 96 CG1 VAL A 8 9.391 -6.347 5.770 1.00 0.00 C ATOM 97 CG2 VAL A 8 8.834 -8.289 7.223 1.00 0.00 C ATOM 0 H VAL A 8 8.111 -10.020 5.166 1.00 0.00 H new ATOM 0 HA VAL A 8 6.819 -7.552 5.676 1.00 0.00 H new ATOM 0 HB VAL A 8 9.680 -8.400 5.224 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.348 -6.260 6.285 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.499 -5.999 4.743 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.646 -5.738 6.283 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.792 -8.150 7.724 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.068 -7.711 7.739 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.565 -9.345 7.241 1.00 0.00 H new ATOM 107 N LEU A 9 8.269 -7.836 2.705 1.00 0.00 N ATOM 108 CA LEU A 9 8.309 -7.321 1.343 1.00 0.00 C ATOM 109 C LEU A 9 6.899 -7.251 0.754 1.00 0.00 C ATOM 110 O LEU A 9 6.511 -6.221 0.206 1.00 0.00 O ATOM 111 CB LEU A 9 9.256 -8.199 0.511 1.00 0.00 C ATOM 112 CG LEU A 9 9.529 -7.660 -0.905 1.00 0.00 C ATOM 113 CD1 LEU A 9 10.921 -8.115 -1.361 1.00 0.00 C ATOM 114 CD2 LEU A 9 8.503 -8.154 -1.936 1.00 0.00 C ATOM 0 H LEU A 9 8.855 -8.660 2.838 1.00 0.00 H new ATOM 0 HA LEU A 9 8.695 -6.302 1.333 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.204 -8.296 1.041 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.831 -9.200 0.432 1.00 0.00 H new ATOM 0 HG LEU A 9 9.459 -6.574 -0.850 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.118 -7.735 -2.364 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.673 -7.730 -0.673 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.963 -9.204 -1.371 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.745 -7.743 -2.916 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.530 -9.243 -1.983 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.505 -7.828 -1.642 1.00 0.00 H new ATOM 126 N GLY A 10 6.132 -8.340 0.887 1.00 0.00 N ATOM 127 CA GLY A 10 4.759 -8.432 0.419 1.00 0.00 C ATOM 128 C GLY A 10 3.869 -7.369 1.060 1.00 0.00 C ATOM 129 O GLY A 10 3.105 -6.708 0.360 1.00 0.00 O ATOM 0 H GLY A 10 6.463 -9.195 1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.736 -8.320 -0.665 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.363 -9.422 0.645 1.00 0.00 H new ATOM 133 N LYS A 11 3.972 -7.207 2.387 1.00 0.00 N ATOM 134 CA LYS A 11 3.161 -6.274 3.154 1.00 0.00 C ATOM 135 C LYS A 11 3.407 -4.834 2.706 1.00 0.00 C ATOM 136 O LYS A 11 2.455 -4.146 2.348 1.00 0.00 O ATOM 137 CB LYS A 11 3.422 -6.462 4.656 1.00 0.00 C ATOM 138 CG LYS A 11 2.719 -5.421 5.543 1.00 0.00 C ATOM 139 CD LYS A 11 1.197 -5.400 5.355 1.00 0.00 C ATOM 140 CE LYS A 11 0.563 -4.357 6.280 1.00 0.00 C ATOM 141 NZ LYS A 11 -0.891 -4.270 6.068 1.00 0.00 N ATOM 0 H LYS A 11 4.634 -7.732 2.958 1.00 0.00 H new ATOM 0 HA LYS A 11 2.108 -6.486 2.967 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.093 -7.458 4.951 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.496 -6.415 4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.947 -5.630 6.588 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.120 -4.432 5.320 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.955 -5.171 4.317 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.783 -6.386 5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.767 -4.617 7.319 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.018 -3.383 6.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.293 -3.556 6.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.083 -3.999 5.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.326 -5.194 6.263 1.00 0.00 H new ATOM 155 N LEU A 12 4.665 -4.370 2.733 1.00 0.00 N ATOM 156 CA LEU A 12 4.990 -2.992 2.384 1.00 0.00 C ATOM 157 C LEU A 12 4.684 -2.692 0.915 1.00 0.00 C ATOM 158 O LEU A 12 4.221 -1.597 0.608 1.00 0.00 O ATOM 159 CB LEU A 12 6.421 -2.624 2.813 1.00 0.00 C ATOM 160 CG LEU A 12 7.554 -3.339 2.056 1.00 0.00 C ATOM 161 CD1 LEU A 12 8.023 -2.550 0.825 1.00 0.00 C ATOM 162 CD2 LEU A 12 8.758 -3.518 2.989 1.00 0.00 C ATOM 0 H LEU A 12 5.472 -4.936 2.995 1.00 0.00 H new ATOM 0 HA LEU A 12 4.335 -2.334 2.955 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.551 -1.549 2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.528 -2.840 3.876 1.00 0.00 H new ATOM 0 HG LEU A 12 7.159 -4.299 1.723 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.823 -3.097 0.326 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.188 -2.420 0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.391 -1.573 1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.561 -4.024 2.454 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.106 -2.541 3.326 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.464 -4.116 3.852 1.00 0.00 H new ATOM 174 N SER A 13 4.900 -3.662 0.014 1.00 0.00 N ATOM 175 CA SER A 13 4.583 -3.514 -1.401 1.00 0.00 C ATOM 176 C SER A 13 3.082 -3.287 -1.589 1.00 0.00 C ATOM 177 O SER A 13 2.684 -2.316 -2.230 1.00 0.00 O ATOM 178 CB SER A 13 5.067 -4.745 -2.175 1.00 0.00 C ATOM 179 OG SER A 13 4.770 -4.604 -3.547 1.00 0.00 O ATOM 0 H SER A 13 5.300 -4.569 0.253 1.00 0.00 H new ATOM 0 HA SER A 13 5.100 -2.640 -1.797 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.141 -4.870 -2.039 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.589 -5.642 -1.782 1.00 0.00 H new ATOM 0 HG SER A 13 5.085 -5.395 -4.033 1.00 0.00 H new ATOM 185 N GLN A 14 2.261 -4.174 -1.010 1.00 0.00 N ATOM 186 CA GLN A 14 0.807 -4.099 -1.040 1.00 0.00 C ATOM 187 C GLN A 14 0.314 -2.768 -0.470 1.00 0.00 C ATOM 188 O GLN A 14 -0.526 -2.115 -1.084 1.00 0.00 O ATOM 189 CB GLN A 14 0.233 -5.306 -0.278 1.00 0.00 C ATOM 190 CG GLN A 14 -1.300 -5.314 -0.180 1.00 0.00 C ATOM 191 CD GLN A 14 -1.843 -4.376 0.902 1.00 0.00 C ATOM 192 OE1 GLN A 14 -1.352 -4.370 2.030 1.00 0.00 O ATOM 193 NE2 GLN A 14 -2.858 -3.577 0.560 1.00 0.00 N ATOM 0 H GLN A 14 2.607 -4.984 -0.495 1.00 0.00 H new ATOM 0 HA GLN A 14 0.455 -4.139 -2.071 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.560 -6.222 -0.770 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.651 -5.319 0.729 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.720 -5.027 -1.144 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.639 -6.329 0.026 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.238 -3.612 -0.386 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.253 -2.933 1.245 1.00 0.00 H new ATOM 202 N GLU A 15 0.825 -2.382 0.704 1.00 0.00 N ATOM 203 CA GLU A 15 0.408 -1.195 1.434 1.00 0.00 C ATOM 204 C GLU A 15 0.675 0.069 0.616 1.00 0.00 C ATOM 205 O GLU A 15 -0.254 0.828 0.344 1.00 0.00 O ATOM 206 CB GLU A 15 1.132 -1.169 2.786 1.00 0.00 C ATOM 207 CG GLU A 15 0.778 0.072 3.610 1.00 0.00 C ATOM 208 CD GLU A 15 1.382 -0.019 5.008 1.00 0.00 C ATOM 209 OE1 GLU A 15 2.566 0.362 5.142 1.00 0.00 O ATOM 210 OE2 GLU A 15 0.654 -0.475 5.916 1.00 0.00 O ATOM 0 H GLU A 15 1.560 -2.906 1.180 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.667 -1.227 1.613 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.873 -2.064 3.352 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.209 -1.197 2.620 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.146 0.966 3.107 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.305 0.170 3.682 1.00 0.00 H new ATOM 217 N LEU A 16 1.939 0.285 0.229 1.00 0.00 N ATOM 218 CA LEU A 16 2.373 1.452 -0.526 1.00 0.00 C ATOM 219 C LEU A 16 1.637 1.552 -1.864 1.00 0.00 C ATOM 220 O LEU A 16 1.225 2.645 -2.251 1.00 0.00 O ATOM 221 CB LEU A 16 3.892 1.405 -0.746 1.00 0.00 C ATOM 222 CG LEU A 16 4.709 1.553 0.551 1.00 0.00 C ATOM 223 CD1 LEU A 16 6.171 1.182 0.273 1.00 0.00 C ATOM 224 CD2 LEU A 16 4.655 2.984 1.102 1.00 0.00 C ATOM 0 H LEU A 16 2.698 -0.363 0.440 1.00 0.00 H new ATOM 0 HA LEU A 16 2.129 2.342 0.054 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.152 0.460 -1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.175 2.200 -1.436 1.00 0.00 H new ATOM 0 HG LEU A 16 4.275 0.886 1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.753 1.285 1.189 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.225 0.151 -0.077 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.576 1.846 -0.491 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.244 3.044 2.017 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.061 3.674 0.363 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.621 3.252 1.318 1.00 0.00 H new ATOM 236 N HIS A 17 1.454 0.420 -2.558 1.00 0.00 N ATOM 237 CA HIS A 17 0.697 0.371 -3.799 1.00 0.00 C ATOM 238 C HIS A 17 -0.749 0.813 -3.571 1.00 0.00 C ATOM 239 O HIS A 17 -1.247 1.660 -4.306 1.00 0.00 O ATOM 240 CB HIS A 17 0.744 -1.039 -4.398 1.00 0.00 C ATOM 241 CG HIS A 17 -0.096 -1.161 -5.643 1.00 0.00 C ATOM 242 ND1 HIS A 17 -1.429 -1.543 -5.606 1.00 0.00 N ATOM 243 CD2 HIS A 17 0.168 -0.894 -6.965 1.00 0.00 C ATOM 244 CE1 HIS A 17 -1.894 -1.491 -6.865 1.00 0.00 C ATOM 245 NE2 HIS A 17 -0.966 -1.106 -7.744 1.00 0.00 N ATOM 0 H HIS A 17 1.830 -0.483 -2.268 1.00 0.00 H new ATOM 0 HA HIS A 17 1.154 1.062 -4.507 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.777 -1.297 -4.633 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.396 -1.758 -3.656 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.123 -0.565 -7.347 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.910 -1.735 -7.137 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -1.065 -0.993 -8.753 1.00 0.00 H new ATOM 253 N LYS A 18 -1.420 0.223 -2.573 1.00 0.00 N ATOM 254 CA LYS A 18 -2.834 0.435 -2.306 1.00 0.00 C ATOM 255 C LYS A 18 -3.128 1.909 -2.032 1.00 0.00 C ATOM 256 O LYS A 18 -3.967 2.493 -2.715 1.00 0.00 O ATOM 257 CB LYS A 18 -3.286 -0.466 -1.147 1.00 0.00 C ATOM 258 CG LYS A 18 -4.743 -0.249 -0.712 1.00 0.00 C ATOM 259 CD LYS A 18 -5.746 -0.525 -1.841 1.00 0.00 C ATOM 260 CE LYS A 18 -7.194 -0.333 -1.377 1.00 0.00 C ATOM 261 NZ LYS A 18 -7.582 -1.311 -0.346 1.00 0.00 N ATOM 0 H LYS A 18 -0.980 -0.426 -1.921 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.407 0.161 -3.192 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.158 -1.508 -1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.633 -0.293 -0.291 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.966 -0.900 0.134 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.865 0.777 -0.366 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.542 0.141 -2.679 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.613 -1.544 -2.204 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.317 0.676 -0.983 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.863 -0.425 -2.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.608 -1.256 -0.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.332 -2.269 -0.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.080 -1.099 0.540 1.00 0.00 H new