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= 0.0069 USER MOD ----------------------------------------------------------------- ATOM 122 N ASP A 664 24.501 11.231 -7.135 1.00 0.00 N ATOM 123 CA ASP A 664 25.585 11.256 -6.106 1.00 0.00 C ATOM 124 C ASP A 664 26.058 9.833 -5.795 1.00 0.00 C ATOM 125 O ASP A 664 27.218 9.604 -5.511 1.00 0.00 O ATOM 126 CB ASP A 664 24.947 11.894 -4.868 1.00 0.00 C ATOM 127 CG ASP A 664 23.730 11.073 -4.433 1.00 0.00 C ATOM 128 OD1 ASP A 664 22.767 11.036 -5.181 1.00 0.00 O ATOM 129 OD2 ASP A 664 23.783 10.496 -3.359 1.00 0.00 O ATOM 0 HA ASP A 664 26.459 11.812 -6.445 1.00 0.00 H new ATOM 0 HB2 ASP A 664 25.674 11.943 -4.057 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.647 12.918 -5.089 1.00 0.00 H new ATOM 134 N LYS A 665 25.171 8.874 -5.853 1.00 0.00 N ATOM 135 CA LYS A 665 25.577 7.467 -5.569 1.00 0.00 C ATOM 136 C LYS A 665 26.667 7.036 -6.549 1.00 0.00 C ATOM 137 O LYS A 665 27.577 6.308 -6.202 1.00 0.00 O ATOM 138 CB LYS A 665 24.315 6.636 -5.761 1.00 0.00 C ATOM 139 CG LYS A 665 23.688 6.372 -4.394 1.00 0.00 C ATOM 140 CD LYS A 665 24.420 5.216 -3.704 1.00 0.00 C ATOM 141 CE LYS A 665 25.357 5.769 -2.626 1.00 0.00 C ATOM 142 NZ LYS A 665 24.708 5.416 -1.332 1.00 0.00 N ATOM 0 H LYS A 665 24.186 9.004 -6.084 1.00 0.00 H new ATOM 0 HA LYS A 665 25.983 7.346 -4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.610 7.163 -6.404 1.00 0.00 H new ATOM 0 HB3 LYS A 665 24.555 5.694 -6.255 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.744 7.270 -3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 665 22.632 6.129 -4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 665 23.699 4.532 -3.257 1.00 0.00 H new ATOM 0 HD3 LYS A 665 24.990 4.645 -4.437 1.00 0.00 H new ATOM 0 HE2 LYS A 665 26.351 5.327 -2.702 1.00 0.00 H new ATOM 0 HE3 LYS A 665 25.479 6.848 -2.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 25.292 5.763 -0.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 23.767 5.856 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 24.611 4.383 -1.263 1.00 0.00 H new ATOM 156 N TRP A 666 26.590 7.492 -7.771 1.00 0.00 N ATOM 157 CA TRP A 666 27.625 7.128 -8.779 1.00 0.00 C ATOM 158 C TRP A 666 28.818 8.080 -8.669 1.00 0.00 C ATOM 159 O TRP A 666 29.891 7.806 -9.167 1.00 0.00 O ATOM 160 CB TRP A 666 26.934 7.302 -10.132 1.00 0.00 C ATOM 161 CG TRP A 666 26.424 5.982 -10.609 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.120 5.629 -10.685 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.186 4.838 -11.079 1.00 0.00 C ATOM 164 NE1 TRP A 666 25.035 4.335 -11.170 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.285 3.806 -11.428 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.561 4.601 -11.232 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.735 2.577 -11.914 1.00 0.00 C ATOM 168 CZ3 TRP A 666 29.020 3.367 -11.720 1.00 0.00 C ATOM 169 CH2 TRP A 666 28.109 2.356 -12.061 1.00 0.00 C ATOM 0 H TRP A 666 25.850 8.104 -8.115 1.00 0.00 H new ATOM 0 HA TRP A 666 28.004 6.116 -8.638 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.110 8.010 -10.042 1.00 0.00 H new ATOM 0 HB3 TRP A 666 27.633 7.717 -10.858 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.283 6.254 -10.412 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.159 3.835 -11.318 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.271 5.373 -10.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 26.028 1.803 -12.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 30.080 3.195 -11.833 1.00 0.00 H new ATOM 0 HH2 TRP A 666 28.467 1.409 -12.436 1.00 0.00 H new ATOM 180 N ALA A 667 28.625 9.214 -8.048 1.00 0.00 N ATOM 181 CA ALA A 667 29.743 10.196 -7.941 1.00 0.00 C ATOM 182 C ALA A 667 30.873 9.652 -7.066 1.00 0.00 C ATOM 183 O ALA A 667 32.037 9.886 -7.328 1.00 0.00 O ATOM 184 CB ALA A 667 29.120 11.437 -7.312 1.00 0.00 C ATOM 0 H ALA A 667 27.748 9.501 -7.613 1.00 0.00 H new ATOM 0 HA ALA A 667 30.189 10.409 -8.913 1.00 0.00 H new ATOM 0 HB1 ALA A 667 29.881 12.209 -7.199 1.00 0.00 H new ATOM 0 HB2 ALA A 667 28.320 11.807 -7.953 1.00 0.00 H new ATOM 0 HB3 ALA A 667 28.713 11.183 -6.333 1.00 0.00 H new ATOM 190 N SER A 668 30.545 8.937 -6.024 1.00 0.00 N ATOM 191 CA SER A 668 31.610 8.392 -5.136 1.00 0.00 C ATOM 192 C SER A 668 32.462 7.381 -5.900 1.00 0.00 C ATOM 193 O SER A 668 33.578 7.088 -5.518 1.00 0.00 O ATOM 194 CB SER A 668 30.875 7.725 -3.975 1.00 0.00 C ATOM 195 OG SER A 668 29.943 6.782 -4.489 1.00 0.00 O ATOM 0 H SER A 668 29.589 8.708 -5.750 1.00 0.00 H new ATOM 0 HA SER A 668 32.286 9.169 -4.780 1.00 0.00 H new ATOM 0 HB2 SER A 668 31.587 7.228 -3.316 1.00 0.00 H new ATOM 0 HB3 SER A 668 30.358 8.476 -3.377 1.00 0.00 H new ATOM 0 HG SER A 668 29.471 6.351 -3.746 1.00 0.00 H new ATOM 201 N LEU A 669 31.960 6.856 -6.986 1.00 0.00 N ATOM 202 CA LEU A 669 32.756 5.880 -7.773 1.00 0.00 C ATOM 203 C LEU A 669 33.837 6.614 -8.565 1.00 0.00 C ATOM 204 O LEU A 669 34.978 6.197 -8.617 1.00 0.00 O ATOM 205 CB LEU A 669 31.744 5.227 -8.705 1.00 0.00 C ATOM 206 CG LEU A 669 31.068 4.070 -7.970 1.00 0.00 C ATOM 207 CD1 LEU A 669 29.641 4.468 -7.599 1.00 0.00 C ATOM 208 CD2 LEU A 669 31.040 2.834 -8.871 1.00 0.00 C ATOM 0 H LEU A 669 31.033 7.063 -7.359 1.00 0.00 H new ATOM 0 HA LEU A 669 33.267 5.145 -7.151 1.00 0.00 H new ATOM 0 HB2 LEU A 669 31.000 5.957 -9.024 1.00 0.00 H new ATOM 0 HB3 LEU A 669 32.240 4.863 -9.605 1.00 0.00 H new ATOM 0 HG LEU A 669 31.628 3.840 -7.063 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.158 3.643 -7.075 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.664 5.345 -6.952 1.00 0.00 H new ATOM 0 HD13 LEU A 669 29.081 4.700 -8.505 1.00 0.00 H new ATOM 0 HD21 LEU A 669 30.557 2.011 -8.344 1.00 0.00 H new ATOM 0 HD22 LEU A 669 30.483 3.059 -9.780 1.00 0.00 H new ATOM 0 HD23 LEU A 669 32.060 2.550 -9.131 1.00 0.00 H new ATOM 220 N TRP A 670 33.490 7.729 -9.161 1.00 0.00 N ATOM 221 CA TRP A 670 34.503 8.517 -9.918 1.00 0.00 C ATOM 222 C TRP A 670 35.626 8.903 -8.957 1.00 0.00 C ATOM 223 O TRP A 670 36.784 8.947 -9.322 1.00 0.00 O ATOM 224 CB TRP A 670 33.759 9.756 -10.419 1.00 0.00 C ATOM 225 CG TRP A 670 34.411 10.261 -11.666 1.00 0.00 C ATOM 226 CD1 TRP A 670 33.886 10.167 -12.909 1.00 0.00 C ATOM 227 CD2 TRP A 670 35.693 10.936 -11.814 1.00 0.00 C ATOM 228 NE1 TRP A 670 34.765 10.740 -13.810 1.00 0.00 N ATOM 229 CE2 TRP A 670 35.894 11.228 -13.183 1.00 0.00 C ATOM 230 CE3 TRP A 670 36.694 11.319 -10.902 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.046 11.878 -13.632 1.00 0.00 C ATOM 232 CZ3 TRP A 670 37.854 11.973 -11.349 1.00 0.00 C ATOM 233 CH2 TRP A 670 38.029 12.251 -12.712 1.00 0.00 C ATOM 0 H TRP A 670 32.550 8.124 -9.154 1.00 0.00 H new ATOM 0 HA TRP A 670 34.946 7.969 -10.750 1.00 0.00 H new ATOM 0 HB2 TRP A 670 32.715 9.511 -10.616 1.00 0.00 H new ATOM 0 HB3 TRP A 670 33.766 10.531 -9.653 1.00 0.00 H new ATOM 0 HD1 TRP A 670 32.936 9.718 -13.157 1.00 0.00 H new ATOM 0 HE1 TRP A 670 34.599 10.795 -14.815 1.00 0.00 H new ATOM 0 HE3 TRP A 670 36.569 11.108 -9.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 37.176 12.091 -14.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 38.615 12.263 -10.639 1.00 0.00 H new ATOM 0 HH2 TRP A 670 38.923 12.753 -13.051 1.00 0.00 H new ATOM 244 N ALA A 671 35.287 9.163 -7.719 1.00 0.00 N ATOM 245 CA ALA A 671 36.327 9.526 -6.716 1.00 0.00 C ATOM 246 C ALA A 671 37.138 8.281 -6.365 1.00 0.00 C ATOM 247 O ALA A 671 38.284 8.355 -5.971 1.00 0.00 O ATOM 248 CB ALA A 671 35.554 10.030 -5.497 1.00 0.00 C ATOM 0 H ALA A 671 34.332 9.139 -7.362 1.00 0.00 H new ATOM 0 HA ALA A 671 37.023 10.281 -7.082 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.256 10.317 -4.714 1.00 0.00 H new ATOM 0 HB2 ALA A 671 34.953 10.894 -5.779 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.902 9.239 -5.127 1.00 0.00 H new ATOM 254 N TRP A 672 36.513 7.135 -6.463 1.00 0.00 N ATOM 255 CA TRP A 672 37.187 5.858 -6.090 1.00 0.00 C ATOM 256 C TRP A 672 38.453 5.621 -6.920 1.00 0.00 C ATOM 257 O TRP A 672 39.505 5.338 -6.383 1.00 0.00 O ATOM 258 CB TRP A 672 36.135 4.772 -6.352 1.00 0.00 C ATOM 259 CG TRP A 672 35.770 4.113 -5.061 1.00 0.00 C ATOM 260 CD1 TRP A 672 34.766 4.492 -4.236 1.00 0.00 C ATOM 261 CD2 TRP A 672 36.396 2.967 -4.440 1.00 0.00 C ATOM 262 NE1 TRP A 672 34.744 3.643 -3.142 1.00 0.00 N ATOM 263 CE2 TRP A 672 35.735 2.685 -3.223 1.00 0.00 C ATOM 264 CE3 TRP A 672 37.468 2.158 -4.819 1.00 0.00 C ATOM 265 CZ2 TRP A 672 36.132 1.626 -2.407 1.00 0.00 C ATOM 266 CZ3 TRP A 672 37.877 1.090 -4.004 1.00 0.00 C ATOM 267 CH2 TRP A 672 37.210 0.824 -2.798 1.00 0.00 C ATOM 0 H TRP A 672 35.552 7.031 -6.790 1.00 0.00 H new ATOM 0 HA TRP A 672 37.522 5.865 -5.053 1.00 0.00 H new ATOM 0 HB2 TRP A 672 35.250 5.211 -6.812 1.00 0.00 H new ATOM 0 HB3 TRP A 672 36.525 4.034 -7.052 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.093 5.320 -4.403 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.079 3.716 -2.372 1.00 0.00 H new ATOM 0 HE3 TRP A 672 37.987 2.355 -5.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 35.612 1.427 -1.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 38.708 0.471 -4.307 1.00 0.00 H new ATOM 0 HH2 TRP A 672 37.528 0.002 -2.173 1.00 0.00 H new