USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.186 X(o=-0.19,f=-0.63) USER MOD Single : A 9 LYS NZ :NH3+ -152:sc= 0.538 (180deg=0.19) USER MOD Single : A 11 ASN : amide:sc= -0.0584 K(o=-0.058,f=-0.58) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N TYR A 4 2.335 4.198 -7.576 1.00 0.00 N ATOM 55 CA TYR A 4 2.034 5.453 -8.257 1.00 0.00 C ATOM 56 C TYR A 4 1.944 5.267 -9.778 1.00 0.00 C ATOM 57 O TYR A 4 2.241 4.196 -10.318 1.00 0.00 O ATOM 58 CB TYR A 4 3.064 6.528 -7.881 1.00 0.00 C ATOM 59 CG TYR A 4 2.466 7.884 -7.550 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.680 8.042 -6.393 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.696 8.989 -8.392 1.00 0.00 C ATOM 62 CE1 TYR A 4 1.108 9.289 -6.087 1.00 0.00 C ATOM 63 CE2 TYR A 4 2.130 10.241 -8.095 1.00 0.00 C ATOM 64 CZ TYR A 4 1.328 10.396 -6.939 1.00 0.00 C ATOM 65 OH TYR A 4 0.772 11.605 -6.637 1.00 0.00 O ATOM 0 HA TYR A 4 1.053 5.790 -7.922 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.638 6.179 -7.023 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.765 6.646 -8.707 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.515 7.200 -5.737 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.311 8.874 -9.272 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.500 9.402 -5.201 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.307 11.083 -8.748 1.00 0.00 H new ATOM 0 HH TYR A 4 1.021 12.260 -7.322 1.00 0.00 H new ATOM 75 N HIS A 5 1.571 6.351 -10.457 1.00 0.00 N ATOM 76 CA HIS A 5 1.477 6.429 -11.909 1.00 0.00 C ATOM 77 C HIS A 5 2.683 7.234 -12.412 1.00 0.00 C ATOM 78 O HIS A 5 3.607 6.690 -13.020 1.00 0.00 O ATOM 79 CB HIS A 5 0.126 7.055 -12.325 1.00 0.00 C ATOM 80 CG HIS A 5 -0.588 6.263 -13.393 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.614 6.544 -14.749 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.336 5.135 -13.188 1.00 0.00 C ATOM 83 CE1 HIS A 5 -1.363 5.602 -15.354 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.811 4.734 -14.424 1.00 0.00 N ATOM 0 H HIS A 5 1.319 7.225 -9.995 1.00 0.00 H new ATOM 0 HA HIS A 5 1.504 5.438 -12.361 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.517 7.134 -11.448 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.298 8.069 -12.686 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.520 4.650 -12.241 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.571 5.550 -16.412 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.400 3.920 -14.602 1.00 0.00 H new ATOM 93 N ALA A 6 2.709 8.534 -12.095 1.00 0.00 N ATOM 94 CA ALA A 6 3.732 9.495 -12.508 1.00 0.00 C ATOM 95 C ALA A 6 4.874 9.477 -11.491 1.00 0.00 C ATOM 96 O ALA A 6 5.134 10.457 -10.790 1.00 0.00 O ATOM 97 CB ALA A 6 3.099 10.884 -12.667 1.00 0.00 C ATOM 0 H ALA A 6 1.984 8.961 -11.518 1.00 0.00 H new ATOM 0 HA ALA A 6 4.151 9.223 -13.477 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.862 11.599 -12.975 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.315 10.842 -13.423 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.669 11.199 -11.716 1.00 0.00 H new ATOM 103 N HIS A 7 5.491 8.305 -11.378 1.00 0.00 N ATOM 104 CA HIS A 7 6.581 7.991 -10.481 1.00 0.00 C ATOM 105 C HIS A 7 7.746 9.002 -10.550 1.00 0.00 C ATOM 106 O HIS A 7 7.960 9.642 -11.592 1.00 0.00 O ATOM 107 CB HIS A 7 7.092 6.572 -10.778 1.00 0.00 C ATOM 108 CG HIS A 7 7.284 6.250 -12.244 1.00 0.00 C ATOM 109 ND1 HIS A 7 6.376 5.611 -13.074 1.00 0.00 N ATOM 110 CD2 HIS A 7 8.348 6.637 -13.015 1.00 0.00 C ATOM 111 CE1 HIS A 7 6.869 5.637 -14.326 1.00 0.00 C ATOM 112 NE2 HIS A 7 8.076 6.238 -14.312 1.00 0.00 N ATOM 0 H HIS A 7 5.221 7.504 -11.949 1.00 0.00 H new ATOM 0 HA HIS A 7 6.187 8.052 -9.466 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.043 6.430 -10.264 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.390 5.854 -10.354 1.00 0.00 H new ATOM 0 HD2 HIS A 7 9.232 7.156 -12.675 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.377 5.240 -15.202 1.00 0.00 H new ATOM 0 HE2 HIS A 7 8.684 6.375 -15.119 1.00 0.00 H new ATOM 121 N PRO A 8 8.535 9.090 -9.459 1.00 0.00 N ATOM 122 CA PRO A 8 9.686 9.970 -9.338 1.00 0.00 C ATOM 123 C PRO A 8 10.835 9.535 -10.254 1.00 0.00 C ATOM 124 O PRO A 8 10.905 8.389 -10.702 1.00 0.00 O ATOM 125 CB PRO A 8 10.083 9.914 -7.860 1.00 0.00 C ATOM 126 CG PRO A 8 9.616 8.541 -7.396 1.00 0.00 C ATOM 127 CD PRO A 8 8.364 8.320 -8.232 1.00 0.00 C ATOM 0 HA PRO A 8 9.447 10.987 -9.650 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.159 10.032 -7.733 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.605 10.710 -7.289 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.368 7.773 -7.580 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.399 8.526 -6.328 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.230 7.262 -8.455 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.476 8.646 -7.691 1.00 0.00 H new ATOM 135 N LYS A 9 11.732 10.481 -10.536 1.00 0.00 N ATOM 136 CA LYS A 9 12.854 10.341 -11.454 1.00 0.00 C ATOM 137 C LYS A 9 14.163 10.149 -10.658 1.00 0.00 C ATOM 138 O LYS A 9 14.189 10.442 -9.458 1.00 0.00 O ATOM 139 CB LYS A 9 12.889 11.607 -12.332 1.00 0.00 C ATOM 140 CG LYS A 9 11.959 11.566 -13.562 1.00 0.00 C ATOM 141 CD LYS A 9 10.471 11.440 -13.203 1.00 0.00 C ATOM 142 CE LYS A 9 9.565 11.522 -14.435 1.00 0.00 C ATOM 143 NZ LYS A 9 8.135 11.408 -14.053 1.00 0.00 N ATOM 0 H LYS A 9 11.691 11.406 -10.109 1.00 0.00 H new ATOM 0 HA LYS A 9 12.743 9.464 -12.091 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.618 12.466 -11.718 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.912 11.768 -12.672 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.107 12.472 -14.150 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.244 10.726 -14.195 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.302 10.491 -12.693 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.201 12.231 -12.503 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.733 12.467 -14.952 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.823 10.726 -15.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.596 10.999 -14.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.046 10.793 -13.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.759 12.352 -13.829 1.00 0.00 H new ATOM 172 N ASN A 11 18.413 10.860 -11.134 1.00 0.00 N ATOM 173 CA ASN A 11 19.396 11.925 -10.894 1.00 0.00 C ATOM 174 C ASN A 11 18.926 13.290 -11.440 1.00 0.00 C ATOM 175 O ASN A 11 19.688 14.044 -12.050 1.00 0.00 O ATOM 176 CB ASN A 11 20.756 11.485 -11.464 1.00 0.00 C ATOM 177 CG ASN A 11 21.903 12.359 -10.952 1.00 0.00 C ATOM 178 OD1 ASN A 11 22.006 12.623 -9.755 1.00 0.00 O ATOM 179 ND2 ASN A 11 22.796 12.802 -11.830 1.00 0.00 N ATOM 0 HA ASN A 11 19.505 12.078 -9.820 1.00 0.00 H new ATOM 0 HB2 ASN A 11 20.943 10.446 -11.193 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.724 11.530 -12.553 1.00 0.00 H new ATOM 0 HD21 ASN A 11 23.582 13.370 -11.515 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.695 12.574 -12.819 1.00 0.00 H new ATOM 186 N SER A 12 17.641 13.596 -11.257 1.00 0.00 N ATOM 187 CA SER A 12 16.937 14.697 -11.909 1.00 0.00 C ATOM 188 C SER A 12 17.507 16.070 -11.516 1.00 0.00 C ATOM 189 O SER A 12 17.375 17.040 -12.266 1.00 0.00 O ATOM 190 CB SER A 12 15.442 14.559 -11.562 1.00 0.00 C ATOM 191 OG SER A 12 14.584 15.316 -12.402 1.00 0.00 O ATOM 0 H SER A 12 17.041 13.063 -10.627 1.00 0.00 H new ATOM 0 HA SER A 12 17.074 14.639 -12.989 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.160 13.508 -11.624 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.289 14.869 -10.528 1.00 0.00 H new ATOM 0 HG SER A 12 13.653 15.180 -12.127 1.00 0.00 H new ATOM 217 N TRP A 14 20.342 17.193 -11.705 1.00 0.00 N ATOM 218 CA TRP A 14 21.403 17.512 -12.641 1.00 0.00 C ATOM 219 C TRP A 14 20.886 17.751 -14.068 1.00 0.00 C ATOM 220 O TRP A 14 21.687 18.047 -14.960 1.00 0.00 O ATOM 221 CB TRP A 14 22.387 16.341 -12.593 1.00 0.00 C ATOM 222 CG TRP A 14 23.127 16.195 -11.295 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.634 15.693 -10.141 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.501 16.578 -10.994 1.00 0.00 C ATOM 225 NE1 TRP A 14 23.610 15.709 -9.165 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.788 16.248 -9.637 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.530 17.179 -11.745 1.00 0.00 C ATOM 228 CZ2 TRP A 14 26.046 16.488 -9.060 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.795 17.427 -11.178 1.00 0.00 C ATOM 230 CH2 TRP A 14 27.055 17.080 -9.839 1.00 0.00 C ATOM 0 HA TRP A 14 21.883 18.448 -12.356 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.842 15.418 -12.790 1.00 0.00 H new ATOM 0 HB3 TRP A 14 23.113 16.461 -13.398 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.625 15.333 -10.003 1.00 0.00 H new ATOM 0 HE1 TRP A 14 23.476 15.365 -8.214 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.346 17.454 -12.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 26.235 16.221 -8.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.570 17.886 -11.774 1.00 0.00 H new ATOM 0 HH2 TRP A 14 28.028 17.268 -9.411 1.00 0.00 H new ATOM 241 N THR A 15 19.578 17.624 -14.299 1.00 0.00 N ATOM 242 CA THR A 15 18.933 17.809 -15.597 1.00 0.00 C ATOM 243 C THR A 15 17.752 18.783 -15.427 1.00 0.00 C ATOM 244 O THR A 15 16.689 18.615 -16.069 1.00 0.00 O ATOM 245 CB THR A 15 18.585 16.427 -16.208 1.00 0.00 C ATOM 246 OG1 THR A 15 18.036 15.525 -15.253 1.00 0.00 O ATOM 247 CG2 THR A 15 19.840 15.766 -16.800 1.00 0.00 C ATOM 248 OXT THR A 15 17.912 19.780 -14.681 1.00 0.00 O ATOM 0 H THR A 15 18.917 17.381 -13.561 1.00 0.00 H new ATOM 0 HA THR A 15 19.596 18.274 -16.326 1.00 0.00 H new ATOM 0 HB THR A 15 17.841 16.623 -16.980 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.833 14.671 -15.689 1.00 0.00 H new ATOM 0 HG21 THR A 15 19.575 14.797 -17.224 1.00 0.00 H new ATOM 0 HG22 THR A 15 20.253 16.404 -17.582 1.00 0.00 H new ATOM 0 HG23 THR A 15 20.583 15.628 -16.015 1.00 0.00 H new