USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 78 hydrogens (9 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 Set 1.1: A 7 THR OG1 : rot 180:sc= -0.514 USER MOD Set 1.2: A 8 SER OG : rot 98:sc= 0.418 USER MOD Single : A 1 HIS : no HE2:sc= 0.696 K(o=0.7,f=-5.1!) USER MOD Single : A 1 HIS N :NH3+ 177:sc= 1.17 (180deg=1.12) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.421 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -24.981 9.172 20.368 1.00 0.00 N ATOM 2 CA HIS A 1 -25.105 7.834 21.005 1.00 0.00 C ATOM 3 C HIS A 1 -24.809 6.718 20.008 1.00 0.00 C ATOM 4 O HIS A 1 -25.710 6.223 19.331 1.00 0.00 O ATOM 5 CB HIS A 1 -26.524 7.685 21.562 1.00 0.00 C ATOM 6 CG HIS A 1 -27.589 8.209 20.649 1.00 0.00 C ATOM 7 ND1 HIS A 1 -27.590 7.989 19.287 1.00 0.00 N ATOM 8 CD2 HIS A 1 -28.693 8.949 20.909 1.00 0.00 C ATOM 9 CE1 HIS A 1 -28.647 8.572 18.750 1.00 0.00 C ATOM 10 NE2 HIS A 1 -29.333 9.160 19.712 1.00 0.00 N ATOM 0 H1 HIS A 1 -25.237 9.909 21.056 1.00 0.00 H new ATOM 0 H2 HIS A 1 -24.000 9.317 20.054 1.00 0.00 H new ATOM 0 H3 HIS A 1 -25.619 9.227 19.548 1.00 0.00 H new ATOM 0 HA HIS A 1 -24.376 7.754 21.812 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -26.717 6.631 21.763 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -26.587 8.208 22.516 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -26.885 7.459 18.775 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -29.011 9.307 21.877 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -28.906 8.568 17.701 1.00 0.00 H new HETATM 21 N AIB A 2 -23.541 6.326 19.926 1.00 0.00 N HETATM 22 CA AIB A 2 -23.116 5.263 19.011 1.00 0.00 C HETATM 23 C AIB A 2 -23.441 5.667 17.569 1.00 0.00 C HETATM 24 O AIB A 2 -22.582 6.179 16.852 1.00 0.00 O HETATM 25 CB1 AIB A 2 -23.818 3.965 19.366 1.00 0.00 C HETATM 26 CB2 AIB A 2 -21.625 5.032 19.155 1.00 0.00 C HETATM 0 H AIB A 2 -22.786 6.727 20.482 1.00 0.00 H new HETATM 0 HB11 AIB A 2 -23.498 3.179 18.682 1.00 0.00 H new HETATM 0 HB12 AIB A 2 -23.565 3.682 20.388 1.00 0.00 H new HETATM 0 HB13 AIB A 2 -24.896 4.100 19.284 1.00 0.00 H new HETATM 0 HB21 AIB A 2 -21.312 4.241 18.473 1.00 0.00 H new HETATM 0 HB22 AIB A 2 -21.090 5.951 18.915 1.00 0.00 H new HETATM 0 HB23 AIB A 2 -21.400 4.738 20.180 1.00 0.00 H new ATOM 34 N GLU A 3 -24.684 5.436 17.152 1.00 0.00 N ATOM 35 CA GLU A 3 -25.113 5.779 15.801 1.00 0.00 C ATOM 36 C GLU A 3 -25.044 7.286 15.577 1.00 0.00 C ATOM 37 O GLU A 3 -24.833 7.747 14.455 1.00 0.00 O ATOM 38 CB GLU A 3 -26.538 5.280 15.555 1.00 0.00 C ATOM 39 CG GLU A 3 -27.015 5.480 14.126 1.00 0.00 C ATOM 40 CD GLU A 3 -28.509 5.723 14.039 1.00 0.00 C ATOM 41 OE1 GLU A 3 -29.066 6.340 14.971 1.00 0.00 O ATOM 42 OE2 GLU A 3 -29.123 5.295 13.038 1.00 0.00 O ATOM 0 H GLU A 3 -25.410 5.013 17.731 1.00 0.00 H new ATOM 0 HA GLU A 3 -24.438 5.293 15.096 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -26.590 4.219 15.801 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -27.217 5.798 16.232 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -26.487 6.326 13.686 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -26.759 4.601 13.535 1.00 0.00 H new ATOM 49 N GLY A 4 -25.223 8.048 16.651 1.00 0.00 N ATOM 50 CA GLY A 4 -25.177 9.495 16.551 1.00 0.00 C ATOM 51 C GLY A 4 -23.829 10.007 16.080 1.00 0.00 C ATOM 52 O GLY A 4 -23.719 11.137 15.605 1.00 0.00 O ATOM 0 H GLY A 4 -25.399 7.689 17.589 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.950 9.832 15.861 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.406 9.930 17.524 1.00 0.00 H new ATOM 56 N THR A 5 -22.799 9.175 16.212 1.00 0.00 N ATOM 57 CA THR A 5 -21.453 9.553 15.797 1.00 0.00 C ATOM 58 C THR A 5 -20.901 10.670 16.677 1.00 0.00 C ATOM 59 O THR A 5 -21.624 11.251 17.486 1.00 0.00 O ATOM 60 CB THR A 5 -21.423 10.009 14.325 1.00 0.00 C ATOM 61 OG1 THR A 5 -22.565 9.493 13.629 1.00 0.00 O ATOM 62 CG2 THR A 5 -20.150 9.539 13.637 1.00 0.00 C ATOM 0 H THR A 5 -22.872 8.236 16.603 1.00 0.00 H new ATOM 0 HA THR A 5 -20.828 8.666 15.905 1.00 0.00 H new ATOM 0 HB THR A 5 -21.446 11.099 14.305 1.00 0.00 H new ATOM 0 HG1 THR A 5 -22.540 9.788 12.695 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.152 9.873 12.599 1.00 0.00 H new ATOM 0 HG22 THR A 5 -19.284 9.956 14.150 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.101 8.451 13.667 1.00 0.00 H new ATOM 70 N PHE A 6 -19.615 10.965 16.514 1.00 0.00 N ATOM 71 CA PHE A 6 -18.967 12.012 17.295 1.00 0.00 C ATOM 72 C PHE A 6 -19.667 13.354 17.099 1.00 0.00 C ATOM 73 O PHE A 6 -19.672 14.199 17.994 1.00 0.00 O ATOM 74 CB PHE A 6 -17.492 12.132 16.905 1.00 0.00 C ATOM 75 CG PHE A 6 -16.702 13.030 17.813 1.00 0.00 C ATOM 76 CD1 PHE A 6 -16.694 12.819 19.183 1.00 0.00 C ATOM 77 CD2 PHE A 6 -15.966 14.085 17.297 1.00 0.00 C ATOM 78 CE1 PHE A 6 -15.968 13.644 20.021 1.00 0.00 C ATOM 79 CE2 PHE A 6 -15.239 14.913 18.131 1.00 0.00 C ATOM 80 CZ PHE A 6 -15.240 14.692 19.494 1.00 0.00 C ATOM 0 H PHE A 6 -19.002 10.494 15.849 1.00 0.00 H new ATOM 0 HA PHE A 6 -19.037 11.737 18.348 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -17.042 11.139 16.908 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -17.424 12.510 15.885 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -17.262 12.000 19.600 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -15.961 14.262 16.232 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -15.970 13.469 21.087 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.670 15.733 17.717 1.00 0.00 H new ATOM 0 HZ PHE A 6 -14.672 15.338 20.147 1.00 0.00 H new ATOM 90 N THR A 7 -20.258 13.542 15.923 1.00 0.00 N ATOM 91 CA THR A 7 -20.961 14.781 15.612 1.00 0.00 C ATOM 92 C THR A 7 -22.120 15.011 16.575 1.00 0.00 C ATOM 93 O THR A 7 -22.195 16.048 17.235 1.00 0.00 O ATOM 94 CB THR A 7 -21.501 14.774 14.170 1.00 0.00 C ATOM 95 OG1 THR A 7 -22.634 13.903 14.074 1.00 0.00 O ATOM 96 CG2 THR A 7 -20.426 14.325 13.192 1.00 0.00 C ATOM 0 H THR A 7 -20.264 12.853 15.171 1.00 0.00 H new ATOM 0 HA THR A 7 -20.238 15.590 15.717 1.00 0.00 H new ATOM 0 HB THR A 7 -21.802 15.790 13.914 1.00 0.00 H new ATOM 0 HG1 THR A 7 -22.972 13.906 13.154 1.00 0.00 H new ATOM 0 HG21 THR A 7 -20.831 14.328 12.180 1.00 0.00 H new ATOM 0 HG22 THR A 7 -19.578 15.007 13.246 1.00 0.00 H new ATOM 0 HG23 THR A 7 -20.098 13.318 13.449 1.00 0.00 H new ATOM 104 N SER A 8 -23.023 14.039 16.650 1.00 0.00 N ATOM 105 CA SER A 8 -24.180 14.136 17.533 1.00 0.00 C ATOM 106 C SER A 8 -23.778 13.905 18.986 1.00 0.00 C ATOM 107 O SER A 8 -24.371 14.473 19.902 1.00 0.00 O ATOM 108 CB SER A 8 -25.249 13.124 17.120 1.00 0.00 C ATOM 109 OG SER A 8 -25.587 13.268 15.752 1.00 0.00 O ATOM 0 H SER A 8 -22.976 13.175 16.110 1.00 0.00 H new ATOM 0 HA SER A 8 -24.589 15.142 17.445 1.00 0.00 H new ATOM 0 HB2 SER A 8 -24.887 12.113 17.304 1.00 0.00 H new ATOM 0 HB3 SER A 8 -26.139 13.260 17.734 1.00 0.00 H new ATOM 0 HG SER A 8 -25.098 12.604 15.223 1.00 0.00 H new ATOM 115 N ASP A 9 -22.767 13.067 19.190 1.00 0.00 N ATOM 116 CA ASP A 9 -22.287 12.761 20.532 1.00 0.00 C ATOM 117 C ASP A 9 -21.813 14.025 21.243 1.00 0.00 C ATOM 118 O ASP A 9 -22.351 14.401 22.285 1.00 0.00 O ATOM 119 CB ASP A 9 -21.151 11.740 20.469 1.00 0.00 C ATOM 120 CG ASP A 9 -21.649 10.313 20.584 1.00 0.00 C ATOM 121 OD1 ASP A 9 -22.469 9.900 19.736 1.00 0.00 O ATOM 122 OD2 ASP A 9 -21.222 9.608 21.522 1.00 0.00 O ATOM 0 H ASP A 9 -22.264 12.588 18.443 1.00 0.00 H new ATOM 0 HA ASP A 9 -23.116 12.337 21.099 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -20.611 11.859 19.530 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -20.441 11.940 21.272 1.00 0.00 H new ATOM 127 N PHE A 10 -20.803 14.675 20.675 1.00 0.00 N ATOM 128 CA PHE A 10 -20.256 15.896 21.256 1.00 0.00 C ATOM 129 C PHE A 10 -20.956 17.129 20.692 1.00 0.00 C ATOM 130 O PHE A 10 -21.489 17.100 19.582 1.00 0.00 O ATOM 131 CB PHE A 10 -18.752 15.981 20.991 1.00 0.00 C ATOM 132 CG PHE A 10 -17.952 16.391 22.195 1.00 0.00 C ATOM 133 CD1 PHE A 10 -17.842 17.726 22.548 1.00 0.00 C ATOM 134 CD2 PHE A 10 -17.311 15.440 22.973 1.00 0.00 C ATOM 135 CE1 PHE A 10 -17.106 18.106 23.655 1.00 0.00 C ATOM 136 CE2 PHE A 10 -16.574 15.814 24.081 1.00 0.00 C ATOM 137 CZ PHE A 10 -16.472 17.149 24.422 1.00 0.00 C ATOM 0 H PHE A 10 -20.346 14.377 19.813 1.00 0.00 H new ATOM 0 HA PHE A 10 -20.427 15.866 22.332 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -18.397 15.011 20.643 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -18.573 16.694 20.186 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -18.337 18.478 21.952 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -17.388 14.395 22.711 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -17.027 19.150 23.919 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -16.079 15.064 24.679 1.00 0.00 H new ATOM 0 HZ PHE A 10 -15.897 17.444 25.287 1.00 0.00 H new ATOM 147 N PHE A 11 -20.951 18.211 21.464 1.00 0.00 N ATOM 148 CA PHE A 11 -21.585 19.455 21.041 1.00 0.00 C ATOM 149 C PHE A 11 -20.926 19.998 19.777 1.00 0.00 C ATOM 150 O PHE A 11 -19.707 20.152 19.717 1.00 0.00 O ATOM 151 CB PHE A 11 -21.508 20.497 22.158 1.00 0.00 C ATOM 152 CG PHE A 11 -22.614 20.376 23.167 1.00 0.00 C ATOM 153 CD1 PHE A 11 -23.931 20.240 22.759 1.00 0.00 C ATOM 154 CD2 PHE A 11 -22.336 20.399 24.525 1.00 0.00 C ATOM 155 CE1 PHE A 11 -24.950 20.129 23.685 1.00 0.00 C ATOM 156 CE2 PHE A 11 -23.351 20.289 25.456 1.00 0.00 C ATOM 157 CZ PHE A 11 -24.660 20.154 25.035 1.00 0.00 C ATOM 0 H PHE A 11 -20.515 18.252 22.385 1.00 0.00 H new ATOM 0 HA PHE A 11 -22.632 19.244 20.822 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -20.549 20.401 22.668 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.536 21.493 21.717 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -24.164 20.221 21.705 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -21.314 20.504 24.859 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -25.972 20.023 23.354 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -23.122 20.309 26.511 1.00 0.00 H new ATOM 0 HZ PHE A 11 -25.455 20.068 25.761 1.00 0.00 H new HETATM 167 N NH2 A 12 -21.736 20.290 18.765 1.00 0.00 N TER 170 NH2 A 12