USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 665 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 SER OG : rot 180:sc= -0.209 USER MOD ----------------------------------------------------------------- ATOM 122 N ASP A 664 26.913 14.485 -6.218 1.00 0.00 N ATOM 123 CA ASP A 664 27.131 13.663 -4.991 1.00 0.00 C ATOM 124 C ASP A 664 27.071 12.173 -5.338 1.00 0.00 C ATOM 125 O ASP A 664 27.992 11.427 -5.072 1.00 0.00 O ATOM 126 CB ASP A 664 25.987 14.041 -4.049 1.00 0.00 C ATOM 127 CG ASP A 664 26.201 15.463 -3.529 1.00 0.00 C ATOM 128 OD1 ASP A 664 26.602 16.306 -4.314 1.00 0.00 O ATOM 129 OD2 ASP A 664 25.961 15.685 -2.354 1.00 0.00 O ATOM 0 HA ASP A 664 28.106 13.846 -4.539 1.00 0.00 H new ATOM 0 HB2 ASP A 664 25.034 13.974 -4.573 1.00 0.00 H new ATOM 0 HB3 ASP A 664 25.942 13.341 -3.215 1.00 0.00 H new ATOM 134 N LYS A 665 25.992 11.737 -5.933 1.00 0.00 N ATOM 135 CA LYS A 665 25.871 10.295 -6.301 1.00 0.00 C ATOM 136 C LYS A 665 26.969 9.913 -7.297 1.00 0.00 C ATOM 137 O LYS A 665 27.477 8.809 -7.283 1.00 0.00 O ATOM 138 CB LYS A 665 24.491 10.161 -6.947 1.00 0.00 C ATOM 139 CG LYS A 665 23.419 10.114 -5.856 1.00 0.00 C ATOM 140 CD LYS A 665 22.277 9.199 -6.301 1.00 0.00 C ATOM 141 CE LYS A 665 21.226 9.116 -5.193 1.00 0.00 C ATOM 142 NZ LYS A 665 21.503 7.829 -4.495 1.00 0.00 N ATOM 0 H LYS A 665 25.190 12.316 -6.180 1.00 0.00 H new ATOM 0 HA LYS A 665 25.980 9.638 -5.438 1.00 0.00 H new ATOM 0 HB2 LYS A 665 24.308 11.002 -7.616 1.00 0.00 H new ATOM 0 HB3 LYS A 665 24.448 9.256 -7.553 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.850 9.748 -4.924 1.00 0.00 H new ATOM 0 HG3 LYS A 665 23.040 11.117 -5.660 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.826 9.582 -7.216 1.00 0.00 H new ATOM 0 HD3 LYS A 665 22.661 8.204 -6.527 1.00 0.00 H new ATOM 0 HE2 LYS A 665 21.306 9.961 -4.509 1.00 0.00 H new ATOM 0 HE3 LYS A 665 20.217 9.133 -5.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 20.821 7.701 -3.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 21.413 7.042 -5.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 22.468 7.845 -4.108 1.00 0.00 H new ATOM 156 N TRP A 666 27.338 10.820 -8.161 1.00 0.00 N ATOM 157 CA TRP A 666 28.403 10.522 -9.162 1.00 0.00 C ATOM 158 C TRP A 666 29.792 10.759 -8.564 1.00 0.00 C ATOM 159 O TRP A 666 30.790 10.335 -9.112 1.00 0.00 O ATOM 160 CB TRP A 666 28.148 11.508 -10.303 1.00 0.00 C ATOM 161 CG TRP A 666 27.321 10.849 -11.358 1.00 0.00 C ATOM 162 CD1 TRP A 666 26.083 11.239 -11.738 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.654 9.691 -12.170 1.00 0.00 C ATOM 164 NE1 TRP A 666 25.635 10.390 -12.737 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.570 9.418 -13.037 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.782 8.860 -12.234 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.607 8.355 -13.939 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.826 7.789 -13.140 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.740 7.536 -13.991 1.00 0.00 C ATOM 0 H TRP A 666 26.945 11.760 -8.217 1.00 0.00 H new ATOM 0 HA TRP A 666 28.375 9.483 -9.490 1.00 0.00 H new ATOM 0 HB2 TRP A 666 27.636 12.393 -9.925 1.00 0.00 H new ATOM 0 HB3 TRP A 666 29.095 11.844 -10.726 1.00 0.00 H new ATOM 0 HD1 TRP A 666 25.534 12.075 -11.330 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.727 10.472 -13.194 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.622 9.045 -11.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.768 8.166 -14.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.700 7.156 -13.182 1.00 0.00 H new ATOM 0 HH2 TRP A 666 27.778 6.710 -14.686 1.00 0.00 H new ATOM 180 N ALA A 667 29.873 11.458 -7.464 1.00 0.00 N ATOM 181 CA ALA A 667 31.213 11.739 -6.871 1.00 0.00 C ATOM 182 C ALA A 667 31.854 10.464 -6.317 1.00 0.00 C ATOM 183 O ALA A 667 33.056 10.288 -6.385 1.00 0.00 O ATOM 184 CB ALA A 667 30.957 12.749 -5.756 1.00 0.00 C ATOM 0 H ALA A 667 29.078 11.843 -6.954 1.00 0.00 H new ATOM 0 HA ALA A 667 31.908 12.125 -7.617 1.00 0.00 H new ATOM 0 HB1 ALA A 667 31.900 13.004 -5.273 1.00 0.00 H new ATOM 0 HB2 ALA A 667 30.510 13.650 -6.177 1.00 0.00 H new ATOM 0 HB3 ALA A 667 30.278 12.316 -5.021 1.00 0.00 H new ATOM 190 N SER A 668 31.071 9.576 -5.763 1.00 0.00 N ATOM 191 CA SER A 668 31.657 8.323 -5.203 1.00 0.00 C ATOM 192 C SER A 668 32.247 7.470 -6.329 1.00 0.00 C ATOM 193 O SER A 668 33.016 6.560 -6.086 1.00 0.00 O ATOM 194 CB SER A 668 30.503 7.602 -4.509 1.00 0.00 C ATOM 195 OG SER A 668 29.428 7.445 -5.427 1.00 0.00 O ATOM 0 H SER A 668 30.059 9.663 -5.674 1.00 0.00 H new ATOM 0 HA SER A 668 32.469 8.525 -4.504 1.00 0.00 H new ATOM 0 HB2 SER A 668 30.833 6.628 -4.147 1.00 0.00 H new ATOM 0 HB3 SER A 668 30.174 8.171 -3.639 1.00 0.00 H new ATOM 0 HG SER A 668 28.686 6.981 -4.986 1.00 0.00 H new ATOM 201 N LEU A 669 31.913 7.762 -7.558 1.00 0.00 N ATOM 202 CA LEU A 669 32.472 6.982 -8.690 1.00 0.00 C ATOM 203 C LEU A 669 33.889 7.464 -8.984 1.00 0.00 C ATOM 204 O LEU A 669 34.800 6.682 -9.174 1.00 0.00 O ATOM 205 CB LEU A 669 31.538 7.295 -9.856 1.00 0.00 C ATOM 206 CG LEU A 669 30.257 6.442 -9.800 1.00 0.00 C ATOM 207 CD1 LEU A 669 30.393 5.254 -10.754 1.00 0.00 C ATOM 208 CD2 LEU A 669 29.989 5.917 -8.381 1.00 0.00 C ATOM 0 H LEU A 669 31.274 8.511 -7.823 1.00 0.00 H new ATOM 0 HA LEU A 669 32.533 5.912 -8.492 1.00 0.00 H new ATOM 0 HB2 LEU A 669 31.273 8.352 -9.837 1.00 0.00 H new ATOM 0 HB3 LEU A 669 32.056 7.113 -10.797 1.00 0.00 H new ATOM 0 HG LEU A 669 29.420 7.075 -10.095 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.486 4.650 -10.715 1.00 0.00 H new ATOM 0 HD12 LEU A 669 30.542 5.619 -11.770 1.00 0.00 H new ATOM 0 HD13 LEU A 669 31.247 4.646 -10.458 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.077 5.320 -8.380 1.00 0.00 H new ATOM 0 HD22 LEU A 669 30.827 5.300 -8.057 1.00 0.00 H new ATOM 0 HD23 LEU A 669 29.872 6.758 -7.698 1.00 0.00 H new ATOM 220 N TRP A 670 34.085 8.761 -8.991 1.00 0.00 N ATOM 221 CA TRP A 670 35.445 9.314 -9.236 1.00 0.00 C ATOM 222 C TRP A 670 36.378 8.811 -8.136 1.00 0.00 C ATOM 223 O TRP A 670 37.541 8.543 -8.369 1.00 0.00 O ATOM 224 CB TRP A 670 35.281 10.834 -9.163 1.00 0.00 C ATOM 225 CG TRP A 670 36.288 11.489 -10.052 1.00 0.00 C ATOM 226 CD1 TRP A 670 36.006 12.101 -11.224 1.00 0.00 C ATOM 227 CD2 TRP A 670 37.727 11.610 -9.863 1.00 0.00 C ATOM 228 NE1 TRP A 670 37.180 12.589 -11.768 1.00 0.00 N ATOM 229 CE2 TRP A 670 38.270 12.312 -10.965 1.00 0.00 C ATOM 230 CE3 TRP A 670 38.607 11.183 -8.852 1.00 0.00 C ATOM 231 CZ2 TRP A 670 39.635 12.581 -11.062 1.00 0.00 C ATOM 232 CZ3 TRP A 670 39.983 11.452 -8.945 1.00 0.00 C ATOM 233 CH2 TRP A 670 40.495 12.150 -10.048 1.00 0.00 C ATOM 0 H TRP A 670 33.357 9.458 -8.837 1.00 0.00 H new ATOM 0 HA TRP A 670 35.867 9.013 -10.195 1.00 0.00 H new ATOM 0 HB2 TRP A 670 34.273 11.116 -9.468 1.00 0.00 H new ATOM 0 HB3 TRP A 670 35.411 11.175 -8.136 1.00 0.00 H new ATOM 0 HD1 TRP A 670 35.024 12.194 -11.664 1.00 0.00 H new ATOM 0 HE1 TRP A 670 37.235 13.092 -12.654 1.00 0.00 H new ATOM 0 HE3 TRP A 670 38.222 10.645 -7.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 40.025 13.118 -11.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 40.650 11.119 -8.163 1.00 0.00 H new ATOM 0 HH2 TRP A 670 41.553 12.355 -10.114 1.00 0.00 H new ATOM 244 N ALA A 671 35.871 8.669 -6.937 1.00 0.00 N ATOM 245 CA ALA A 671 36.719 8.170 -5.820 1.00 0.00 C ATOM 246 C ALA A 671 37.039 6.696 -6.052 1.00 0.00 C ATOM 247 O ALA A 671 38.074 6.202 -5.657 1.00 0.00 O ATOM 248 CB ALA A 671 35.869 8.346 -4.560 1.00 0.00 C ATOM 0 H ALA A 671 34.905 8.878 -6.687 1.00 0.00 H new ATOM 0 HA ALA A 671 37.666 8.703 -5.738 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.429 7.999 -3.692 1.00 0.00 H new ATOM 0 HB2 ALA A 671 35.620 9.400 -4.433 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.952 7.765 -4.656 1.00 0.00 H new ATOM 254 N TRP A 672 36.130 5.992 -6.676 1.00 0.00 N ATOM 255 CA TRP A 672 36.332 4.537 -6.927 1.00 0.00 C ATOM 256 C TRP A 672 37.474 4.307 -7.922 1.00 0.00 C ATOM 257 O TRP A 672 38.348 3.504 -7.684 1.00 0.00 O ATOM 258 CB TRP A 672 34.990 4.058 -7.488 1.00 0.00 C ATOM 259 CG TRP A 672 34.846 2.594 -7.242 1.00 0.00 C ATOM 260 CD1 TRP A 672 34.017 2.019 -6.340 1.00 0.00 C ATOM 261 CD2 TRP A 672 35.549 1.517 -7.898 1.00 0.00 C ATOM 262 NE1 TRP A 672 34.175 0.645 -6.408 1.00 0.00 N ATOM 263 CE2 TRP A 672 35.114 0.288 -7.359 1.00 0.00 C ATOM 264 CE3 TRP A 672 36.516 1.503 -8.903 1.00 0.00 C ATOM 265 CZ2 TRP A 672 35.632 -0.927 -7.810 1.00 0.00 C ATOM 266 CZ3 TRP A 672 37.043 0.288 -9.364 1.00 0.00 C ATOM 267 CH2 TRP A 672 36.602 -0.928 -8.817 1.00 0.00 C ATOM 0 H TRP A 672 35.249 6.369 -7.025 1.00 0.00 H new ATOM 0 HA TRP A 672 36.615 3.992 -6.027 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.171 4.600 -7.015 1.00 0.00 H new ATOM 0 HB3 TRP A 672 34.935 4.266 -8.557 1.00 0.00 H new ATOM 0 HD1 TRP A 672 33.345 2.544 -5.678 1.00 0.00 H new ATOM 0 HE1 TRP A 672 33.663 -0.021 -5.829 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.861 2.434 -9.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 35.287 -1.858 -7.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 37.791 0.287 -10.143 1.00 0.00 H new ATOM 0 HH2 TRP A 672 37.011 -1.862 -9.173 1.00 0.00 H new