USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 76 hydrogens (2 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 1 HIS : no HD1:sc= 0.224 K(o=0.22,f=-1.7!) USER MOD Single : A 1 HIS N :NH3+ 153:sc= 0.607 (180deg=0.26) USER MOD Single : A 5 THR OG1 : rot 56:sc= 0.359! 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 9.603 -7.965 2.677 1.00 0.00 N ATOM 2 CA HIS A 1 8.399 -8.030 3.554 1.00 0.00 C ATOM 3 C HIS A 1 7.303 -8.900 2.936 1.00 0.00 C ATOM 4 O HIS A 1 7.061 -8.849 1.728 1.00 0.00 O ATOM 5 CB HIS A 1 7.874 -6.608 3.795 1.00 0.00 C ATOM 6 CG HIS A 1 8.824 -5.729 4.559 1.00 0.00 C ATOM 7 ND1 HIS A 1 10.048 -5.324 4.063 1.00 0.00 N ATOM 8 CD2 HIS A 1 8.723 -5.181 5.794 1.00 0.00 C ATOM 9 CE1 HIS A 1 10.657 -4.570 4.961 1.00 0.00 C ATOM 10 NE2 HIS A 1 9.874 -4.467 6.019 1.00 0.00 N ATOM 0 H1 HIS A 1 10.110 -7.074 2.849 1.00 0.00 H new ATOM 0 H2 HIS A 1 10.231 -8.767 2.889 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.309 -8.009 1.680 1.00 0.00 H new ATOM 0 HA HIS A 1 8.684 -8.486 4.502 1.00 0.00 H new ATOM 0 HB2 HIS A 1 7.658 -6.143 2.833 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.931 -6.667 4.339 1.00 0.00 H new ATOM 0 HD2 HIS A 1 7.891 -5.286 6.475 1.00 0.00 H new ATOM 0 HE1 HIS A 1 11.630 -4.115 4.849 1.00 0.00 H new ATOM 0 HE2 HIS A 1 10.089 -3.942 6.867 1.00 0.00 H new ATOM 21 N ALA A 2 6.647 -9.701 3.779 1.00 0.00 N ATOM 22 CA ALA A 2 5.575 -10.592 3.331 1.00 0.00 C ATOM 23 C ALA A 2 4.434 -9.813 2.676 1.00 0.00 C ATOM 24 O ALA A 2 3.914 -10.222 1.638 1.00 0.00 O ATOM 25 CB ALA A 2 5.044 -11.416 4.496 1.00 0.00 C ATOM 0 H ALA A 2 6.841 -9.750 4.779 1.00 0.00 H new ATOM 0 HA ALA A 2 5.997 -11.263 2.583 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.248 -12.072 4.144 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.851 -12.017 4.915 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.652 -10.750 5.264 1.00 0.00 H new ATOM 31 N GLU A 3 4.051 -8.690 3.292 1.00 0.00 N ATOM 32 CA GLU A 3 2.971 -7.851 2.771 1.00 0.00 C ATOM 33 C GLU A 3 3.302 -7.355 1.364 1.00 0.00 C ATOM 34 O GLU A 3 2.498 -7.500 0.441 1.00 0.00 O ATOM 35 CB GLU A 3 2.720 -6.661 3.705 1.00 0.00 C ATOM 36 CG GLU A 3 2.370 -7.065 5.130 1.00 0.00 C ATOM 37 CD GLU A 3 2.193 -5.872 6.049 1.00 0.00 C ATOM 38 OE1 GLU A 3 3.183 -5.142 6.275 1.00 0.00 O ATOM 39 OE2 GLU A 3 1.064 -5.665 6.541 1.00 0.00 O ATOM 0 H GLU A 3 4.474 -8.342 4.152 1.00 0.00 H new ATOM 0 HA GLU A 3 2.065 -8.455 2.720 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.609 -6.031 3.723 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.909 -6.056 3.299 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.451 -7.652 5.122 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.156 -7.709 5.524 1.00 0.00 H new ATOM 46 N GLY A 4 4.500 -6.792 1.209 1.00 0.00 N ATOM 47 CA GLY A 4 4.941 -6.303 -0.088 1.00 0.00 C ATOM 48 C GLY A 4 5.252 -7.436 -1.052 1.00 0.00 C ATOM 49 O GLY A 4 4.978 -7.335 -2.251 1.00 0.00 O ATOM 0 H GLY A 4 5.175 -6.666 1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.168 -5.665 -0.516 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.829 -5.684 0.041 1.00 0.00 H new ATOM 53 N THR A 5 5.826 -8.521 -0.520 1.00 0.00 N ATOM 54 CA THR A 5 6.179 -9.688 -1.325 1.00 0.00 C ATOM 55 C THR A 5 4.962 -10.234 -2.069 1.00 0.00 C ATOM 56 O THR A 5 5.049 -10.550 -3.254 1.00 0.00 O ATOM 57 CB THR A 5 6.788 -10.809 -0.453 1.00 0.00 C ATOM 58 OG1 THR A 5 7.939 -10.317 0.245 1.00 0.00 O ATOM 59 CG2 THR A 5 7.185 -12.012 -1.299 1.00 0.00 C ATOM 0 H THR A 5 6.055 -8.612 0.470 1.00 0.00 H new ATOM 0 HA THR A 5 6.923 -9.360 -2.051 1.00 0.00 H new ATOM 0 HB THR A 5 6.030 -11.125 0.263 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.692 -9.524 0.765 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.610 -12.784 -0.657 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.305 -12.406 -1.806 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.925 -11.708 -2.040 1.00 0.00 H new ATOM 67 N PHE A 6 3.829 -10.331 -1.368 1.00 0.00 N ATOM 68 CA PHE A 6 2.591 -10.830 -1.968 1.00 0.00 C ATOM 69 C PHE A 6 2.234 -10.046 -3.229 1.00 0.00 C ATOM 70 O PHE A 6 1.878 -10.636 -4.249 1.00 0.00 O ATOM 71 CB PHE A 6 1.437 -10.757 -0.964 1.00 0.00 C ATOM 72 CG PHE A 6 1.009 -12.101 -0.442 1.00 0.00 C ATOM 73 CD1 PHE A 6 1.941 -13.004 0.044 1.00 0.00 C ATOM 74 CD2 PHE A 6 -0.330 -12.460 -0.439 1.00 0.00 C ATOM 75 CE1 PHE A 6 1.547 -14.240 0.522 1.00 0.00 C ATOM 76 CE2 PHE A 6 -0.731 -13.694 0.037 1.00 0.00 C ATOM 77 CZ PHE A 6 0.209 -14.584 0.518 1.00 0.00 C ATOM 0 H PHE A 6 3.745 -10.071 -0.385 1.00 0.00 H new ATOM 0 HA PHE A 6 2.754 -11.871 -2.245 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.735 -10.129 -0.125 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.584 -10.272 -1.438 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.988 -12.739 0.049 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.069 -11.767 -0.813 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.283 -14.935 0.898 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.777 -13.962 0.033 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.102 -15.549 0.891 1.00 0.00 H new ATOM 87 N THR A 7 2.342 -8.717 -3.157 1.00 0.00 N ATOM 88 CA THR A 7 2.041 -7.858 -4.301 1.00 0.00 C ATOM 89 C THR A 7 2.889 -8.251 -5.509 1.00 0.00 C ATOM 90 O THR A 7 2.376 -8.397 -6.620 1.00 0.00 O ATOM 91 CB THR A 7 2.292 -6.371 -3.970 1.00 0.00 C ATOM 92 OG1 THR A 7 1.513 -5.984 -2.831 1.00 0.00 O ATOM 93 CG2 THR A 7 1.939 -5.480 -5.152 1.00 0.00 C ATOM 0 H THR A 7 2.635 -8.215 -2.319 1.00 0.00 H new ATOM 0 HA THR A 7 0.985 -7.993 -4.536 1.00 0.00 H new ATOM 0 HB THR A 7 3.352 -6.249 -3.748 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.679 -5.040 -2.626 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.125 -4.438 -4.891 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.552 -5.754 -6.010 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.886 -5.608 -5.403 1.00 0.00 H new ATOM 101 N SER A 8 4.188 -8.431 -5.272 1.00 0.00 N ATOM 102 CA SER A 8 5.124 -8.822 -6.325 1.00 0.00 C ATOM 103 C SER A 8 4.819 -10.231 -6.841 1.00 0.00 C ATOM 104 O SER A 8 4.940 -10.500 -8.036 1.00 0.00 O ATOM 105 CB SER A 8 6.563 -8.762 -5.805 1.00 0.00 C ATOM 106 OG SER A 8 6.902 -7.452 -5.381 1.00 0.00 O ATOM 0 H SER A 8 4.618 -8.311 -4.355 1.00 0.00 H new ATOM 0 HA SER A 8 5.009 -8.121 -7.151 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.681 -9.458 -4.974 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.249 -9.082 -6.589 1.00 0.00 H new ATOM 0 HG SER A 8 7.825 -7.443 -5.052 1.00 0.00 H new ATOM 112 N ASP A 9 4.431 -11.126 -5.926 1.00 0.00 N ATOM 113 CA ASP A 9 4.112 -12.515 -6.269 1.00 0.00 C ATOM 114 C ASP A 9 3.015 -12.607 -7.331 1.00 0.00 C ATOM 115 O ASP A 9 3.074 -13.464 -8.214 1.00 0.00 O ATOM 116 CB ASP A 9 3.681 -13.284 -5.012 1.00 0.00 C ATOM 117 CG ASP A 9 4.800 -13.446 -3.992 1.00 0.00 C ATOM 118 OD1 ASP A 9 5.951 -13.052 -4.287 1.00 0.00 O ATOM 119 OD2 ASP A 9 4.524 -13.975 -2.895 1.00 0.00 O ATOM 0 H ASP A 9 4.330 -10.910 -4.934 1.00 0.00 H new ATOM 0 HA ASP A 9 5.015 -12.962 -6.684 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.845 -12.763 -4.545 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.319 -14.270 -5.304 1.00 0.00 H new ATOM 124 N PHE A 10 2.014 -11.729 -7.235 1.00 0.00 N ATOM 125 CA PHE A 10 0.900 -11.722 -8.186 1.00 0.00 C ATOM 126 C PHE A 10 1.390 -11.605 -9.630 1.00 0.00 C ATOM 127 O PHE A 10 0.924 -12.333 -10.508 1.00 0.00 O ATOM 128 CB PHE A 10 -0.072 -10.576 -7.877 1.00 0.00 C ATOM 129 CG PHE A 10 -0.981 -10.831 -6.704 1.00 0.00 C ATOM 130 CD1 PHE A 10 -0.543 -11.539 -5.595 1.00 0.00 C ATOM 131 CD2 PHE A 10 -2.281 -10.352 -6.715 1.00 0.00 C ATOM 132 CE1 PHE A 10 -1.383 -11.763 -4.523 1.00 0.00 C ATOM 133 CE2 PHE A 10 -3.126 -10.574 -5.646 1.00 0.00 C ATOM 134 CZ PHE A 10 -2.677 -11.280 -4.548 1.00 0.00 C ATOM 0 H PHE A 10 1.952 -11.015 -6.510 1.00 0.00 H new ATOM 0 HA PHE A 10 0.380 -12.674 -8.077 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.503 -9.670 -7.685 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.683 -10.386 -8.760 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.467 -11.920 -5.570 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.638 -9.798 -7.571 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.029 -12.315 -3.665 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.137 -10.196 -5.669 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.336 -11.454 -3.710 1.00 0.00 H new ATOM 144 N PHE A 11 2.324 -10.686 -9.868 1.00 0.00 N ATOM 145 CA PHE A 11 2.871 -10.473 -11.208 1.00 0.00 C ATOM 146 C PHE A 11 4.001 -11.459 -11.509 1.00 0.00 C ATOM 147 O PHE A 11 3.916 -12.243 -12.454 1.00 0.00 O ATOM 148 CB PHE A 11 3.366 -9.029 -11.371 1.00 0.00 C ATOM 149 CG PHE A 11 2.272 -7.992 -11.289 1.00 0.00 C ATOM 150 CD1 PHE A 11 1.420 -7.938 -10.194 1.00 0.00 C ATOM 151 CD2 PHE A 11 2.099 -7.067 -12.308 1.00 0.00 C ATOM 152 CE1 PHE A 11 0.421 -6.988 -10.118 1.00 0.00 C ATOM 153 CE2 PHE A 11 1.100 -6.112 -12.237 1.00 0.00 C ATOM 154 CZ PHE A 11 0.260 -6.074 -11.141 1.00 0.00 C ATOM 0 H PHE A 11 2.718 -10.077 -9.151 1.00 0.00 H new ATOM 0 HA PHE A 11 2.068 -10.649 -11.924 1.00 0.00 H new ATOM 0 HB2 PHE A 11 4.108 -8.821 -10.600 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.870 -8.935 -12.333 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.540 -8.649 -9.390 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.752 -7.092 -13.168 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.234 -6.960 -9.260 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.977 -5.397 -13.037 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.521 -5.331 -11.084 1.00 0.00 H new HETATM 164 N NH2 A 12 5.066 -11.418 -10.712 1.00 0.00 N TER 167 NH2 A 12