USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 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= -0.35 X(o=-0.35,f=-0.35) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.103 X(o=-0.1,f=0.16) 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 2.312 4.157 -7.695 1.00 0.00 N ATOM 55 CA TYR A 4 1.995 5.404 -8.387 1.00 0.00 C ATOM 56 C TYR A 4 2.053 5.234 -9.910 1.00 0.00 C ATOM 57 O TYR A 4 2.492 4.203 -10.429 1.00 0.00 O ATOM 58 CB TYR A 4 2.916 6.539 -7.916 1.00 0.00 C ATOM 59 CG TYR A 4 2.208 7.854 -7.644 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.310 7.958 -6.565 1.00 0.00 C ATOM 61 CD2 TYR A 4 2.444 8.974 -8.465 1.00 0.00 C ATOM 62 CE1 TYR A 4 0.630 9.165 -6.320 1.00 0.00 C ATOM 63 CE2 TYR A 4 1.771 10.185 -8.228 1.00 0.00 C ATOM 64 CZ TYR A 4 0.855 10.285 -7.153 1.00 0.00 C ATOM 65 OH TYR A 4 0.194 11.454 -6.910 1.00 0.00 O ATOM 0 HA TYR A 4 0.970 5.674 -8.132 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.427 6.221 -7.007 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.684 6.704 -8.672 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.142 7.107 -5.922 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.147 8.902 -9.282 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.064 9.236 -5.496 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.952 11.038 -8.865 1.00 0.00 H new ATOM 0 HH TYR A 4 0.462 12.125 -7.572 1.00 0.00 H new ATOM 75 N HIS A 5 1.651 6.294 -10.609 1.00 0.00 N ATOM 76 CA HIS A 5 1.657 6.381 -12.064 1.00 0.00 C ATOM 77 C HIS A 5 2.858 7.242 -12.478 1.00 0.00 C ATOM 78 O HIS A 5 3.825 6.752 -13.063 1.00 0.00 O ATOM 79 CB HIS A 5 0.316 6.956 -12.573 1.00 0.00 C ATOM 80 CG HIS A 5 -0.291 6.138 -13.687 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.226 6.416 -15.043 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.012 4.985 -13.532 1.00 0.00 C ATOM 83 CE1 HIS A 5 -0.895 5.446 -15.696 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.381 4.565 -14.798 1.00 0.00 N ATOM 0 H HIS A 5 1.301 7.142 -10.162 1.00 0.00 H new ATOM 0 HA HIS A 5 1.758 5.394 -12.515 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.389 7.009 -11.743 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.474 7.976 -12.923 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.248 4.496 -12.599 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.022 5.384 -16.767 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -1.927 3.731 -15.015 1.00 0.00 H new ATOM 93 N ALA A 6 2.825 8.531 -12.117 1.00 0.00 N ATOM 94 CA ALA A 6 3.858 9.517 -12.436 1.00 0.00 C ATOM 95 C ALA A 6 4.924 9.530 -11.339 1.00 0.00 C ATOM 96 O ALA A 6 5.172 10.549 -10.690 1.00 0.00 O ATOM 97 CB ALA A 6 3.208 10.891 -12.645 1.00 0.00 C ATOM 0 H ALA A 6 2.054 8.926 -11.578 1.00 0.00 H new ATOM 0 HA ALA A 6 4.361 9.249 -13.365 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.978 11.625 -12.883 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.494 10.835 -13.467 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.690 11.191 -11.734 1.00 0.00 H new ATOM 103 N HIS A 7 5.503 8.356 -11.099 1.00 0.00 N ATOM 104 CA HIS A 7 6.578 8.135 -10.159 1.00 0.00 C ATOM 105 C HIS A 7 7.786 9.060 -10.426 1.00 0.00 C ATOM 106 O HIS A 7 8.020 9.455 -11.578 1.00 0.00 O ATOM 107 CB HIS A 7 7.004 6.659 -10.179 1.00 0.00 C ATOM 108 CG HIS A 7 6.977 5.987 -11.534 1.00 0.00 C ATOM 109 ND1 HIS A 7 7.582 6.448 -12.694 1.00 0.00 N ATOM 110 CD2 HIS A 7 6.237 4.884 -11.862 1.00 0.00 C ATOM 111 CE1 HIS A 7 7.194 5.651 -13.706 1.00 0.00 C ATOM 112 NE2 HIS A 7 6.391 4.682 -13.222 1.00 0.00 N ATOM 0 H HIS A 7 5.218 7.502 -11.579 1.00 0.00 H new ATOM 0 HA HIS A 7 6.204 8.383 -9.166 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.015 6.586 -9.778 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.353 6.103 -9.505 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.645 4.284 -11.187 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.480 5.769 -14.741 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.969 3.929 -13.766 1.00 0.00 H new ATOM 121 N PRO A 8 8.579 9.355 -9.379 1.00 0.00 N ATOM 122 CA PRO A 8 9.683 10.301 -9.420 1.00 0.00 C ATOM 123 C PRO A 8 10.857 9.788 -10.257 1.00 0.00 C ATOM 124 O PRO A 8 11.036 8.586 -10.462 1.00 0.00 O ATOM 125 CB PRO A 8 10.076 10.519 -7.955 1.00 0.00 C ATOM 126 CG PRO A 8 9.677 9.224 -7.260 1.00 0.00 C ATOM 127 CD PRO A 8 8.439 8.802 -8.038 1.00 0.00 C ATOM 0 HA PRO A 8 9.391 11.233 -9.903 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.144 10.711 -7.854 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.556 11.376 -7.527 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.466 8.474 -7.315 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.459 9.381 -6.204 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.356 7.716 -8.074 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.534 9.175 -7.558 1.00 0.00 H new ATOM 135 N LYS A 9 11.668 10.737 -10.726 1.00 0.00 N ATOM 136 CA LYS A 9 12.889 10.506 -11.486 1.00 0.00 C ATOM 137 C LYS A 9 14.092 10.370 -10.528 1.00 0.00 C ATOM 138 O LYS A 9 14.003 10.803 -9.374 1.00 0.00 O ATOM 139 CB LYS A 9 13.066 11.686 -12.458 1.00 0.00 C ATOM 140 CG LYS A 9 12.393 11.490 -13.829 1.00 0.00 C ATOM 141 CD LYS A 9 10.864 11.329 -13.760 1.00 0.00 C ATOM 142 CE LYS A 9 10.200 11.394 -15.145 1.00 0.00 C ATOM 143 NZ LYS A 9 10.580 10.265 -16.032 1.00 0.00 N ATOM 0 H LYS A 9 11.481 11.729 -10.578 1.00 0.00 H new ATOM 0 HA LYS A 9 12.827 9.577 -12.053 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.662 12.586 -11.994 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.131 11.857 -12.612 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.630 12.344 -14.463 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.819 10.609 -14.309 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.624 10.375 -13.290 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.448 12.111 -13.125 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.117 11.401 -15.021 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.472 12.333 -15.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.100 10.367 -16.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.610 10.270 -16.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.297 9.367 -15.591 1.00 0.00 H new ATOM 172 N ASN A 11 18.250 11.032 -10.780 1.00 0.00 N ATOM 173 CA ASN A 11 19.192 12.155 -10.702 1.00 0.00 C ATOM 174 C ASN A 11 18.628 13.436 -11.337 1.00 0.00 C ATOM 175 O ASN A 11 19.309 14.155 -12.069 1.00 0.00 O ATOM 176 CB ASN A 11 20.553 11.747 -11.289 1.00 0.00 C ATOM 177 CG ASN A 11 20.574 11.619 -12.818 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.692 11.003 -13.416 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.584 12.177 -13.477 1.00 0.00 N ATOM 0 HA ASN A 11 19.345 12.399 -9.651 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.299 12.482 -10.988 1.00 0.00 H new ATOM 0 HB3 ASN A 11 20.851 10.794 -10.853 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.636 12.098 -14.493 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.307 12.684 -12.967 1.00 0.00 H new ATOM 186 N SER A 12 17.366 13.737 -11.044 1.00 0.00 N ATOM 187 CA SER A 12 16.623 14.851 -11.623 1.00 0.00 C ATOM 188 C SER A 12 17.304 16.200 -11.332 1.00 0.00 C ATOM 189 O SER A 12 17.257 17.119 -12.151 1.00 0.00 O ATOM 190 CB SER A 12 15.181 14.787 -11.084 1.00 0.00 C ATOM 191 OG SER A 12 14.274 15.624 -11.785 1.00 0.00 O ATOM 0 H SER A 12 16.816 13.196 -10.377 1.00 0.00 H new ATOM 0 HA SER A 12 16.605 14.768 -12.710 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.828 13.757 -11.138 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.183 15.069 -10.031 1.00 0.00 H new ATOM 0 HG SER A 12 13.379 15.536 -11.395 1.00 0.00 H new ATOM 217 N TRP A 14 20.221 17.187 -11.554 1.00 0.00 N ATOM 218 CA TRP A 14 21.351 17.407 -12.438 1.00 0.00 C ATOM 219 C TRP A 14 20.933 17.943 -13.815 1.00 0.00 C ATOM 220 O TRP A 14 21.804 18.233 -14.641 1.00 0.00 O ATOM 221 CB TRP A 14 22.090 16.070 -12.564 1.00 0.00 C ATOM 222 CG TRP A 14 22.733 15.567 -11.303 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.103 15.026 -10.235 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.148 15.578 -10.951 1.00 0.00 C ATOM 225 NE1 TRP A 14 23.025 14.683 -9.267 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.309 15.003 -9.655 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.311 16.030 -11.604 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.567 14.871 -9.047 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.580 15.904 -11.006 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.710 15.323 -9.730 1.00 0.00 C ATOM 0 HA TRP A 14 21.999 18.176 -12.017 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.386 15.317 -12.918 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.860 16.171 -13.329 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.036 14.883 -10.152 1.00 0.00 H new ATOM 0 HE1 TRP A 14 22.787 14.247 -8.376 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.228 16.482 -12.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 25.656 14.428 -8.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.458 16.255 -11.529 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.685 15.225 -9.277 1.00 0.00 H new ATOM 241 N THR A 15 19.632 18.072 -14.075 1.00 0.00 N ATOM 242 CA THR A 15 19.071 18.545 -15.341 1.00 0.00 C ATOM 243 C THR A 15 18.044 19.664 -15.088 1.00 0.00 C ATOM 244 O THR A 15 17.896 20.120 -13.928 1.00 0.00 O ATOM 245 CB THR A 15 18.514 17.347 -16.149 1.00 0.00 C ATOM 246 OG1 THR A 15 17.782 16.435 -15.339 1.00 0.00 O ATOM 247 CG2 THR A 15 19.655 16.567 -16.822 1.00 0.00 C ATOM 248 OXT THR A 15 17.433 20.156 -16.065 1.00 0.00 O ATOM 0 H THR A 15 18.915 17.842 -13.387 1.00 0.00 H new ATOM 0 HA THR A 15 19.851 18.994 -15.956 1.00 0.00 H new ATOM 0 HB THR A 15 17.844 17.775 -16.895 1.00 0.00 H new ATOM 0 HG1 THR A 15 17.450 15.698 -15.894 1.00 0.00 H new ATOM 0 HG21 THR A 15 19.241 15.730 -17.384 1.00 0.00 H new ATOM 0 HG22 THR A 15 20.197 17.227 -17.500 1.00 0.00 H new ATOM 0 HG23 THR A 15 20.337 16.190 -16.060 1.00 0.00 H new