USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (27 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 NoAdj-H: A 5 HCS H2 : A 5 HCS N : A 4 GLY C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.0929 X(o=-0.093,f=-0.093) USER MOD Single : A 1 HIS N :NH3+ -167:sc= 0 (180deg=-0.102) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.149 16.906 8.335 1.00 0.00 N ATOM 2 CA HIS A 1 2.476 17.271 7.762 1.00 0.00 C ATOM 3 C HIS A 1 2.423 17.334 6.236 1.00 0.00 C ATOM 4 O HIS A 1 2.900 18.296 5.632 1.00 0.00 O ATOM 5 CB HIS A 1 3.512 16.239 8.220 1.00 0.00 C ATOM 6 CG HIS A 1 3.643 16.143 9.709 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.980 17.216 10.506 1.00 0.00 N ATOM 8 CD2 HIS A 1 3.473 15.093 10.548 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.013 16.832 11.768 1.00 0.00 C ATOM 10 NE2 HIS A 1 3.708 15.549 11.822 1.00 0.00 N ATOM 0 H1 HIS A 1 1.153 17.083 9.360 1.00 0.00 H new ATOM 0 H2 HIS A 1 0.407 17.481 7.887 1.00 0.00 H new ATOM 0 H3 HIS A 1 0.960 15.899 8.159 1.00 0.00 H new ATOM 0 HA HIS A 1 2.757 18.262 8.118 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.239 15.261 7.824 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.482 16.496 7.794 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.203 14.086 10.267 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.250 17.461 12.613 1.00 0.00 H new ATOM 0 HE2 HIS A 1 3.655 14.987 12.672 1.00 0.00 H new HETATM 21 C KCY A 2 0.851 17.406 3.672 1.00 0.00 C HETATM 22 N KCY A 2 1.826 16.306 5.624 1.00 0.00 N HETATM 23 O KCY A 2 -0.207 17.211 3.077 1.00 0.00 O HETATM 24 CA KCY A 2 1.685 16.233 4.170 1.00 0.00 C HETATM 25 CB KCY A 2 3.064 16.225 3.492 1.00 0.00 C HETATM 26 SD KCY A 2 2.732 14.009 1.817 1.00 0.00 S HETATM 27 CG KCY A 2 3.041 15.795 2.030 1.00 0.00 C ATOM 34 N GLU A 3 1.327 18.621 3.949 1.00 0.00 N ATOM 35 CA GLU A 3 0.625 19.844 3.556 1.00 0.00 C ATOM 36 C GLU A 3 0.086 19.755 2.125 1.00 0.00 C ATOM 37 O GLU A 3 0.838 19.847 1.152 1.00 0.00 O ATOM 38 CB GLU A 3 1.553 21.060 3.706 1.00 0.00 C ATOM 39 CG GLU A 3 2.860 20.944 2.930 1.00 0.00 C ATOM 40 CD GLU A 3 3.762 22.152 3.111 1.00 0.00 C ATOM 41 OE1 GLU A 3 3.351 23.266 2.721 1.00 0.00 O ATOM 42 OE2 GLU A 3 4.880 21.983 3.641 1.00 0.00 O ATOM 0 H GLU A 3 2.202 18.785 4.447 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.231 19.964 4.221 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.023 21.952 3.372 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.781 21.201 4.762 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.391 20.049 3.253 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.638 20.818 1.870 1.00 0.00 H new ATOM 49 N GLY A 4 -1.231 19.563 2.018 1.00 0.00 N ATOM 50 CA GLY A 4 -1.878 19.452 0.719 1.00 0.00 C ATOM 51 C GLY A 4 -2.559 18.108 0.523 1.00 0.00 C ATOM 52 O GLY A 4 -3.656 18.036 -0.032 1.00 0.00 O ATOM 0 H GLY A 4 -1.863 19.482 2.814 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.615 20.248 0.614 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.137 19.598 -0.067 1.00 0.00 H new HETATM 56 N HCS A 5 -1.901 17.045 0.984 1.00 0.00 N HETATM 57 CA HCS A 5 -2.429 15.685 0.871 1.00 0.00 C HETATM 58 CB HCS A 5 -1.347 14.782 0.268 1.00 0.00 C HETATM 59 CG HCS A 5 -0.142 14.625 1.183 1.00 0.00 C HETATM 60 SD HCS A 5 1.321 13.926 0.360 1.00 0.00 S HETATM 61 C HCS A 5 -2.852 15.146 2.241 1.00 0.00 C HETATM 62 O HCS A 5 -2.813 13.937 2.481 1.00 0.00 O HETATM 0 HG3 HCS A 5 0.117 15.599 1.597 1.00 0.00 H new HETATM 0 HG2 HCS A 5 -0.416 13.985 2.022 1.00 0.00 H new HETATM 0 HCA HCS A 5 -3.309 15.698 0.228 1.00 0.00 H new HETATM 0 HB3 HCS A 5 -1.772 13.800 0.061 1.00 0.00 H new HETATM 0 HB2 HCS A 5 -1.023 15.197 -0.686 1.00 0.00 H new HETATM 0 H HCS A 5 -0.949 17.250 0.679 1.00 0.00 H new ATOM 69 N PHE A 6 -3.249 16.055 3.132 1.00 0.00 N ATOM 70 CA PHE A 6 -3.664 15.694 4.492 1.00 0.00 C ATOM 71 C PHE A 6 -4.613 14.495 4.497 1.00 0.00 C ATOM 72 O PHE A 6 -4.375 13.513 5.203 1.00 0.00 O ATOM 73 CB PHE A 6 -4.323 16.896 5.179 1.00 0.00 C ATOM 74 CG PHE A 6 -4.684 16.654 6.620 1.00 0.00 C ATOM 75 CD1 PHE A 6 -3.741 16.175 7.516 1.00 0.00 C ATOM 76 CD2 PHE A 6 -5.969 16.904 7.076 1.00 0.00 C ATOM 77 CE1 PHE A 6 -4.072 15.951 8.839 1.00 0.00 C ATOM 78 CE2 PHE A 6 -6.305 16.683 8.398 1.00 0.00 C ATOM 79 CZ PHE A 6 -5.356 16.205 9.281 1.00 0.00 C ATOM 0 H PHE A 6 -3.293 17.055 2.936 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.770 15.408 5.046 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.647 17.749 5.123 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.225 17.166 4.629 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.736 15.974 7.176 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.716 17.276 6.390 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.328 15.578 9.527 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.309 16.884 8.741 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.617 16.030 10.314 1.00 0.00 H new ATOM 89 N THR A 7 -5.678 14.575 3.704 1.00 0.00 N ATOM 90 CA THR A 7 -6.652 13.490 3.616 1.00 0.00 C ATOM 91 C THR A 7 -6.113 12.323 2.785 1.00 0.00 C ATOM 92 O THR A 7 -6.398 11.160 3.080 1.00 0.00 O ATOM 93 CB THR A 7 -7.985 13.973 3.002 1.00 0.00 C ATOM 94 OG1 THR A 7 -8.505 15.075 3.758 1.00 0.00 O ATOM 95 CG2 THR A 7 -9.011 12.847 2.975 1.00 0.00 C ATOM 0 H THR A 7 -5.889 15.379 3.113 1.00 0.00 H new ATOM 0 HA THR A 7 -6.833 13.150 4.636 1.00 0.00 H new ATOM 0 HB THR A 7 -7.789 14.293 1.978 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.349 15.375 3.360 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.941 13.212 2.538 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.629 12.021 2.376 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.199 12.501 3.992 1.00 0.00 H new ATOM 103 N SER A 8 -5.336 12.640 1.746 1.00 0.00 N ATOM 104 CA SER A 8 -4.767 11.619 0.866 1.00 0.00 C ATOM 105 C SER A 8 -3.942 10.603 1.650 1.00 0.00 C ATOM 106 O SER A 8 -4.010 9.402 1.383 1.00 0.00 O ATOM 107 CB SER A 8 -3.904 12.269 -0.218 1.00 0.00 C ATOM 108 OG SER A 8 -4.664 13.166 -1.007 1.00 0.00 O ATOM 0 H SER A 8 -5.087 13.597 1.494 1.00 0.00 H new ATOM 0 HA SER A 8 -5.596 11.090 0.395 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.074 12.802 0.245 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.472 11.497 -0.854 1.00 0.00 H new ATOM 0 HG SER A 8 -4.089 13.569 -1.691 1.00 0.00 H new ATOM 114 N ASP A 9 -3.167 11.090 2.619 1.00 0.00 N ATOM 115 CA ASP A 9 -2.333 10.221 3.443 1.00 0.00 C ATOM 116 C ASP A 9 -3.120 9.654 4.634 1.00 0.00 C ATOM 117 O ASP A 9 -2.586 9.528 5.738 1.00 0.00 O ATOM 118 CB ASP A 9 -1.094 10.987 3.927 1.00 0.00 C ATOM 119 CG ASP A 9 -0.090 10.096 4.640 1.00 0.00 C ATOM 120 OD1 ASP A 9 0.400 9.132 4.015 1.00 0.00 O ATOM 121 OD2 ASP A 9 0.207 10.366 5.823 1.00 0.00 O ATOM 0 H ASP A 9 -3.101 12.081 2.851 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.011 9.378 2.832 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.610 11.461 3.073 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.406 11.785 4.600 1.00 0.00 H new ATOM 126 N PHE A 10 -4.391 9.300 4.406 1.00 0.00 N ATOM 127 CA PHE A 10 -5.231 8.733 5.462 1.00 0.00 C ATOM 128 C PHE A 10 -4.614 7.451 6.028 1.00 0.00 C ATOM 129 O PHE A 10 -4.717 7.183 7.226 1.00 0.00 O ATOM 130 CB PHE A 10 -6.657 8.469 4.947 1.00 0.00 C ATOM 131 CG PHE A 10 -6.730 7.668 3.670 1.00 0.00 C ATOM 132 CD1 PHE A 10 -6.389 6.324 3.647 1.00 0.00 C ATOM 133 CD2 PHE A 10 -7.152 8.266 2.492 1.00 0.00 C ATOM 134 CE1 PHE A 10 -6.464 5.595 2.474 1.00 0.00 C ATOM 135 CE2 PHE A 10 -7.229 7.542 1.318 1.00 0.00 C ATOM 136 CZ PHE A 10 -6.884 6.205 1.309 1.00 0.00 C ATOM 0 H PHE A 10 -4.856 9.397 3.503 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.290 9.463 6.269 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.217 7.944 5.721 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.154 9.426 4.788 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.061 5.841 4.556 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.424 9.311 2.492 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.194 4.549 2.469 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.559 8.021 0.408 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.943 5.637 0.392 1.00 0.00 H new HETATM 146 C PH8 A 11 -1.991 5.671 6.277 1.00 0.00 C HETATM 147 N PH8 A 11 -3.968 6.667 5.161 1.00 0.00 N HETATM 148 O PH8 A 11 -1.539 4.854 7.079 1.00 0.00 O HETATM 149 CA PH8 A 11 -3.329 5.417 5.574 1.00 0.00 C HETATM 150 CB PH8 A 11 -3.142 4.482 4.368 1.00 0.00 C HETATM 151 CG PH8 A 11 0.020 4.602 2.431 1.00 0.00 C HETATM 152 CI PH8 A 11 -2.340 5.078 3.213 1.00 0.00 C HETATM 153 CJ PH8 A 11 -0.853 5.154 3.524 1.00 0.00 C HETATM 154 CZ PH8 A 11 1.632 3.579 0.410 1.00 0.00 C HETATM 155 CD1 PH8 A 11 0.358 3.257 2.409 1.00 0.00 C HETATM 156 CD2 PH8 A 11 0.501 5.426 1.426 1.00 0.00 C HETATM 157 CE1 PH8 A 11 1.159 2.747 1.406 1.00 0.00 C HETATM 158 CE2 PH8 A 11 1.303 4.921 0.421 1.00 0.00 C HETATM 172 N NH2 A 12 -1.354 6.804 5.983 1.00 0.00 N TER 175 NH2 A 12