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= -0.0946 X(o=-0.095,f=-0.51) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.115 X(o=-0.12,f=0.17) 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 2.295 4.459 -6.950 1.00 0.00 N ATOM 55 CA TYR A 4 2.052 5.774 -7.543 1.00 0.00 C ATOM 56 C TYR A 4 1.917 5.671 -9.069 1.00 0.00 C ATOM 57 O TYR A 4 2.022 4.590 -9.656 1.00 0.00 O ATOM 58 CB TYR A 4 3.142 6.769 -7.120 1.00 0.00 C ATOM 59 CG TYR A 4 2.657 8.194 -6.909 1.00 0.00 C ATOM 60 CD1 TYR A 4 1.666 8.476 -5.949 1.00 0.00 C ATOM 61 CD2 TYR A 4 3.199 9.244 -7.676 1.00 0.00 C ATOM 62 CE1 TYR A 4 1.204 9.792 -5.769 1.00 0.00 C ATOM 63 CE2 TYR A 4 2.744 10.563 -7.504 1.00 0.00 C ATOM 64 CZ TYR A 4 1.740 10.844 -6.548 1.00 0.00 C ATOM 65 OH TYR A 4 1.289 12.119 -6.367 1.00 0.00 O ATOM 0 HA TYR A 4 1.103 6.157 -7.166 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.599 6.415 -6.196 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.924 6.775 -7.880 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.258 7.677 -5.347 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.970 9.034 -8.402 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.439 10.000 -5.035 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.161 11.361 -8.101 1.00 0.00 H new ATOM 0 HH TYR A 4 1.760 12.722 -6.979 1.00 0.00 H new ATOM 75 N HIS A 5 1.703 6.824 -9.699 1.00 0.00 N ATOM 76 CA HIS A 5 1.571 6.972 -11.142 1.00 0.00 C ATOM 77 C HIS A 5 2.785 7.760 -11.650 1.00 0.00 C ATOM 78 O HIS A 5 3.659 7.218 -12.331 1.00 0.00 O ATOM 79 CB HIS A 5 0.232 7.666 -11.480 1.00 0.00 C ATOM 80 CG HIS A 5 -0.545 6.953 -12.560 1.00 0.00 C ATOM 81 ND1 HIS A 5 -0.604 7.300 -13.900 1.00 0.00 N ATOM 82 CD2 HIS A 5 -1.325 5.842 -12.384 1.00 0.00 C ATOM 83 CE1 HIS A 5 -1.404 6.413 -14.523 1.00 0.00 C ATOM 84 NE2 HIS A 5 -1.853 5.517 -13.621 1.00 0.00 N ATOM 0 H HIS A 5 1.614 7.709 -9.200 1.00 0.00 H new ATOM 0 HA HIS A 5 1.553 6.002 -11.639 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -0.378 7.724 -10.579 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.430 8.690 -11.798 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.496 5.318 -11.455 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.647 6.419 -15.575 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.476 4.733 -13.817 1.00 0.00 H new ATOM 93 N ALA A 6 2.873 9.038 -11.266 1.00 0.00 N ATOM 94 CA ALA A 6 3.892 9.988 -11.712 1.00 0.00 C ATOM 95 C ALA A 6 5.086 9.929 -10.759 1.00 0.00 C ATOM 96 O ALA A 6 5.404 10.892 -10.057 1.00 0.00 O ATOM 97 CB ALA A 6 3.278 11.392 -11.815 1.00 0.00 C ATOM 0 H ALA A 6 2.210 9.453 -10.611 1.00 0.00 H new ATOM 0 HA ALA A 6 4.256 9.727 -12.706 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.039 12.098 -12.147 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.457 11.378 -12.532 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.902 11.697 -10.839 1.00 0.00 H new ATOM 103 N HIS A 7 5.682 8.741 -10.690 1.00 0.00 N ATOM 104 CA HIS A 7 6.825 8.408 -9.870 1.00 0.00 C ATOM 105 C HIS A 7 8.006 9.386 -10.047 1.00 0.00 C ATOM 106 O HIS A 7 8.158 10.001 -11.113 1.00 0.00 O ATOM 107 CB HIS A 7 7.280 6.971 -10.171 1.00 0.00 C ATOM 108 CG HIS A 7 7.357 6.616 -11.640 1.00 0.00 C ATOM 109 ND1 HIS A 7 6.372 5.996 -12.391 1.00 0.00 N ATOM 110 CD2 HIS A 7 8.371 6.963 -12.493 1.00 0.00 C ATOM 111 CE1 HIS A 7 6.766 6.001 -13.678 1.00 0.00 C ATOM 112 NE2 HIS A 7 7.988 6.564 -13.762 1.00 0.00 N ATOM 0 H HIS A 7 5.355 7.946 -11.239 1.00 0.00 H new ATOM 0 HA HIS A 7 6.505 8.492 -8.831 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.262 6.816 -9.724 1.00 0.00 H new ATOM 0 HB3 HIS A 7 6.594 6.279 -9.682 1.00 0.00 H new ATOM 0 HD2 HIS A 7 9.295 7.455 -12.226 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.195 5.616 -14.510 1.00 0.00 H new ATOM 0 HE2 HIS A 7 8.536 6.677 -14.615 1.00 0.00 H new ATOM 121 N PRO A 8 8.880 9.474 -9.026 1.00 0.00 N ATOM 122 CA PRO A 8 10.064 10.315 -9.034 1.00 0.00 C ATOM 123 C PRO A 8 11.116 9.803 -10.019 1.00 0.00 C ATOM 124 O PRO A 8 11.149 8.625 -10.383 1.00 0.00 O ATOM 125 CB PRO A 8 10.578 10.296 -7.592 1.00 0.00 C ATOM 126 CG PRO A 8 10.106 8.957 -7.039 1.00 0.00 C ATOM 127 CD PRO A 8 8.788 8.743 -7.769 1.00 0.00 C ATOM 0 HA PRO A 8 9.836 11.328 -9.366 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.664 10.380 -7.556 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.175 11.128 -7.015 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.819 8.159 -7.246 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.970 8.990 -5.958 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.614 7.682 -7.950 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.952 9.105 -7.171 1.00 0.00 H new ATOM 135 N LYS A 9 11.994 10.719 -10.427 1.00 0.00 N ATOM 136 CA LYS A 9 13.132 10.482 -11.297 1.00 0.00 C ATOM 137 C LYS A 9 14.421 10.366 -10.458 1.00 0.00 C ATOM 138 O LYS A 9 14.447 10.843 -9.319 1.00 0.00 O ATOM 139 CB LYS A 9 13.197 11.668 -12.267 1.00 0.00 C ATOM 140 CG LYS A 9 12.195 11.523 -13.422 1.00 0.00 C ATOM 141 CD LYS A 9 12.276 12.720 -14.378 1.00 0.00 C ATOM 142 CE LYS A 9 11.258 12.546 -15.515 1.00 0.00 C ATOM 143 NZ LYS A 9 11.287 13.677 -16.474 1.00 0.00 N ATOM 0 H LYS A 9 11.921 11.695 -10.141 1.00 0.00 H new ATOM 0 HA LYS A 9 13.030 9.549 -11.850 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.994 12.591 -11.725 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.206 11.751 -12.671 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.397 10.602 -13.969 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.184 11.441 -13.022 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.076 13.644 -13.836 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.283 12.803 -14.788 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.465 11.617 -16.046 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.257 12.456 -15.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.584 13.515 -17.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.064 14.561 -15.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.234 13.748 -16.898 1.00 0.00 H new ATOM 172 N ASN A 11 18.509 10.994 -11.154 1.00 0.00 N ATOM 173 CA ASN A 11 19.462 12.108 -11.219 1.00 0.00 C ATOM 174 C ASN A 11 18.837 13.387 -11.799 1.00 0.00 C ATOM 175 O ASN A 11 19.450 14.113 -12.582 1.00 0.00 O ATOM 176 CB ASN A 11 20.726 11.674 -11.978 1.00 0.00 C ATOM 177 CG ASN A 11 20.542 11.546 -13.496 1.00 0.00 C ATOM 178 OD1 ASN A 11 19.563 10.973 -13.972 1.00 0.00 O ATOM 179 ND2 ASN A 11 21.481 12.060 -14.283 1.00 0.00 N ATOM 0 HA ASN A 11 19.750 12.366 -10.200 1.00 0.00 H new ATOM 0 HB2 ASN A 11 21.519 12.395 -11.780 1.00 0.00 H new ATOM 0 HB3 ASN A 11 21.061 10.715 -11.583 1.00 0.00 H new ATOM 0 HD21 ASN A 11 21.396 11.982 -15.296 1.00 0.00 H new ATOM 0 HD22 ASN A 11 22.287 12.532 -13.874 1.00 0.00 H new ATOM 186 N SER A 12 17.603 13.677 -11.401 1.00 0.00 N ATOM 187 CA SER A 12 16.813 14.793 -11.905 1.00 0.00 C ATOM 188 C SER A 12 17.524 16.135 -11.666 1.00 0.00 C ATOM 189 O SER A 12 17.461 17.041 -12.500 1.00 0.00 O ATOM 190 CB SER A 12 15.428 14.725 -11.240 1.00 0.00 C ATOM 191 OG SER A 12 14.463 15.516 -11.913 1.00 0.00 O ATOM 0 H SER A 12 17.111 13.125 -10.698 1.00 0.00 H new ATOM 0 HA SER A 12 16.693 14.720 -12.986 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.091 13.689 -11.216 1.00 0.00 H new ATOM 0 HB3 SER A 12 15.509 15.058 -10.205 1.00 0.00 H new ATOM 0 HG SER A 12 13.600 15.439 -11.455 1.00 0.00 H new ATOM 217 N TRP A 14 20.449 17.112 -11.991 1.00 0.00 N ATOM 218 CA TRP A 14 21.516 17.351 -12.947 1.00 0.00 C ATOM 219 C TRP A 14 20.993 17.980 -14.249 1.00 0.00 C ATOM 220 O TRP A 14 21.775 18.198 -15.179 1.00 0.00 O ATOM 221 CB TRP A 14 22.203 16.004 -13.203 1.00 0.00 C ATOM 222 CG TRP A 14 22.917 15.405 -12.023 1.00 0.00 C ATOM 223 CD1 TRP A 14 22.348 14.872 -10.917 1.00 0.00 C ATOM 224 CD2 TRP A 14 24.355 15.288 -11.808 1.00 0.00 C ATOM 225 NE1 TRP A 14 23.325 14.422 -10.052 1.00 0.00 N ATOM 226 CE2 TRP A 14 24.588 14.654 -10.552 1.00 0.00 C ATOM 227 CE3 TRP A 14 25.486 15.668 -12.558 1.00 0.00 C ATOM 228 CZ2 TRP A 14 25.883 14.399 -10.072 1.00 0.00 C ATOM 229 CZ3 TRP A 14 26.790 15.419 -12.088 1.00 0.00 C ATOM 230 CH2 TRP A 14 26.990 14.783 -10.849 1.00 0.00 C ATOM 0 HA TRP A 14 22.228 18.071 -12.543 1.00 0.00 H new ATOM 0 HB2 TRP A 14 21.453 15.294 -13.550 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.921 16.131 -14.013 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.285 14.808 -10.737 1.00 0.00 H new ATOM 0 HE1 TRP A 14 23.136 13.974 -9.155 1.00 0.00 H new ATOM 0 HE3 TRP A 14 25.350 16.159 -13.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 26.027 13.914 -9.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.641 15.718 -12.682 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.992 14.590 -10.495 1.00 0.00 H new ATOM 241 N THR A 15 19.690 18.264 -14.340 1.00 0.00 N ATOM 242 CA THR A 15 19.027 18.791 -15.528 1.00 0.00 C ATOM 243 C THR A 15 17.799 19.605 -15.062 1.00 0.00 C ATOM 244 O THR A 15 17.872 20.208 -13.963 1.00 0.00 O ATOM 245 CB THR A 15 18.798 17.607 -16.507 1.00 0.00 C ATOM 246 OG1 THR A 15 18.474 18.026 -17.825 1.00 0.00 O ATOM 247 CG2 THR A 15 17.775 16.567 -16.023 1.00 0.00 C ATOM 248 OXT THR A 15 16.790 19.726 -15.795 1.00 0.00 O ATOM 0 H THR A 15 19.049 18.127 -13.559 1.00 0.00 H new ATOM 0 HA THR A 15 19.611 19.505 -16.109 1.00 0.00 H new ATOM 0 HB THR A 15 19.769 17.112 -16.529 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.343 17.240 -18.395 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.679 15.777 -16.768 1.00 0.00 H new ATOM 0 HG22 THR A 15 18.112 16.137 -15.080 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.808 17.048 -15.877 1.00 0.00 H new