USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 SER N :NH3+ -115:sc= 0.143 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=0.000841 USER MOD Single : A 8 HIS : no HD1:sc= -0.809 K(o=-0.81,f=-2.5!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.082) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.019 -6.264 -4.781 1.00 0.00 N ATOM 2 CA SER A 1 -1.458 -6.554 -5.034 1.00 0.00 C ATOM 3 C SER A 1 -2.315 -5.483 -4.368 1.00 0.00 C ATOM 4 O SER A 1 -1.814 -4.664 -3.597 1.00 0.00 O ATOM 5 CB SER A 1 -1.806 -7.929 -4.464 1.00 0.00 C ATOM 6 OG SER A 1 -1.489 -7.957 -3.078 1.00 0.00 O ATOM 0 H1 SER A 1 0.455 -6.046 -5.681 1.00 0.00 H new ATOM 0 H2 SER A 1 0.063 -5.449 -4.140 1.00 0.00 H new ATOM 0 H3 SER A 1 0.431 -7.094 -4.345 1.00 0.00 H new ATOM 0 HA SER A 1 -1.651 -6.551 -6.107 1.00 0.00 H new ATOM 0 HB2 SER A 1 -2.866 -8.139 -4.611 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.251 -8.705 -4.991 1.00 0.00 H new ATOM 0 HG SER A 1 -1.713 -8.837 -2.709 1.00 0.00 H new ATOM 14 N ARG A 2 -3.612 -5.501 -4.664 1.00 0.00 N ATOM 15 CA ARG A 2 -4.537 -4.537 -4.090 1.00 0.00 C ATOM 16 C ARG A 2 -5.929 -4.719 -4.679 1.00 0.00 C ATOM 17 O ARG A 2 -6.829 -3.914 -4.440 1.00 0.00 O ATOM 18 CB ARG A 2 -4.053 -3.110 -4.355 1.00 0.00 C ATOM 19 CG ARG A 2 -3.556 -2.993 -5.800 1.00 0.00 C ATOM 20 CD ARG A 2 -3.564 -1.523 -6.227 1.00 0.00 C ATOM 21 NE ARG A 2 -3.283 -0.662 -5.083 1.00 0.00 N ATOM 22 CZ ARG A 2 -3.485 0.650 -5.143 1.00 0.00 C ATOM 23 NH1 ARG A 2 -3.941 1.190 -6.240 1.00 0.00 N ATOM 24 NH2 ARG A 2 -3.226 1.398 -4.106 1.00 0.00 N ATOM 0 H ARG A 2 -4.043 -6.174 -5.298 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.580 -4.706 -3.014 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.864 -2.403 -4.181 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.251 -2.853 -3.663 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.549 -3.401 -5.883 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.193 -3.578 -6.463 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.819 -1.359 -7.006 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.533 -1.267 -6.654 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.925 -1.075 -4.222 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.142 0.605 -7.051 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.096 2.197 -6.286 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.868 0.976 -3.249 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.381 2.405 -4.152 1.00 0.00 H new ATOM 38 N SER A 3 -6.091 -5.783 -5.447 1.00 0.00 N ATOM 39 CA SER A 3 -7.376 -6.079 -6.074 1.00 0.00 C ATOM 40 C SER A 3 -8.230 -6.945 -5.158 1.00 0.00 C ATOM 41 O SER A 3 -9.436 -7.082 -5.362 1.00 0.00 O ATOM 42 CB SER A 3 -7.155 -6.801 -7.404 1.00 0.00 C ATOM 43 OG SER A 3 -6.391 -7.977 -7.177 1.00 0.00 O ATOM 0 H SER A 3 -5.354 -6.457 -5.653 1.00 0.00 H new ATOM 0 HA SER A 3 -7.896 -5.138 -6.255 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.113 -7.057 -7.856 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.637 -6.146 -8.105 1.00 0.00 H new ATOM 0 HG SER A 3 -6.249 -8.444 -8.027 1.00 0.00 H new ATOM 49 N GLU A 4 -7.595 -7.523 -4.146 1.00 0.00 N ATOM 50 CA GLU A 4 -8.299 -8.373 -3.196 1.00 0.00 C ATOM 51 C GLU A 4 -9.023 -7.522 -2.159 1.00 0.00 C ATOM 52 O GLU A 4 -10.021 -7.945 -1.576 1.00 0.00 O ATOM 53 CB GLU A 4 -7.312 -9.309 -2.496 1.00 0.00 C ATOM 54 CG GLU A 4 -6.291 -8.482 -1.712 1.00 0.00 C ATOM 55 CD GLU A 4 -5.143 -9.373 -1.251 1.00 0.00 C ATOM 56 OE1 GLU A 4 -4.957 -10.421 -1.847 1.00 0.00 O ATOM 57 OE2 GLU A 4 -4.467 -8.994 -0.309 1.00 0.00 O ATOM 0 H GLU A 4 -6.597 -7.419 -3.963 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.032 -8.968 -3.741 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.846 -9.980 -1.823 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.803 -9.933 -3.231 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.908 -7.675 -2.336 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.771 -8.018 -0.850 1.00 0.00 H new ATOM 64 N LEU A 5 -8.510 -6.317 -1.939 1.00 0.00 N ATOM 65 CA LEU A 5 -9.103 -5.399 -0.981 1.00 0.00 C ATOM 66 C LEU A 5 -10.341 -4.752 -1.585 1.00 0.00 C ATOM 67 O LEU A 5 -11.418 -4.749 -0.991 1.00 0.00 O ATOM 68 CB LEU A 5 -8.077 -4.316 -0.639 1.00 0.00 C ATOM 69 CG LEU A 5 -8.220 -3.874 0.824 1.00 0.00 C ATOM 70 CD1 LEU A 5 -9.667 -3.449 1.096 1.00 0.00 C ATOM 71 CD2 LEU A 5 -7.832 -5.027 1.766 1.00 0.00 C ATOM 0 H LEU A 5 -7.683 -5.955 -2.413 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.390 -5.941 -0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.070 -4.695 -0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.213 -3.458 -1.298 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.555 -3.030 1.005 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.765 -3.136 2.135 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.932 -2.619 0.441 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -10.335 -4.289 0.906 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.937 -4.702 2.801 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.486 -5.880 1.585 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.798 -5.317 1.580 1.00 0.00 H new ATOM 83 N ILE A 6 -10.159 -4.208 -2.779 1.00 0.00 N ATOM 84 CA ILE A 6 -11.228 -3.554 -3.497 1.00 0.00 C ATOM 85 C ILE A 6 -12.348 -4.532 -3.794 1.00 0.00 C ATOM 86 O ILE A 6 -13.498 -4.148 -4.001 1.00 0.00 O ATOM 87 CB ILE A 6 -10.670 -3.009 -4.794 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.481 -2.090 -4.498 1.00 0.00 C ATOM 89 CG2 ILE A 6 -11.752 -2.229 -5.521 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.781 -1.719 -5.807 1.00 0.00 C ATOM 0 H ILE A 6 -9.266 -4.211 -3.271 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.634 -2.746 -2.888 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.336 -3.835 -5.421 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.823 -1.189 -3.989 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.781 -2.589 -3.828 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.352 -1.836 -6.455 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.594 -2.888 -5.736 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.088 -1.403 -4.894 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.935 -1.065 -5.595 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.425 -2.624 -6.299 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.483 -1.203 -6.462 1.00 0.00 H new ATOM 102 N VAL A 7 -11.987 -5.799 -3.813 1.00 0.00 N ATOM 103 CA VAL A 7 -12.928 -6.857 -4.083 1.00 0.00 C ATOM 104 C VAL A 7 -13.865 -7.035 -2.901 1.00 0.00 C ATOM 105 O VAL A 7 -15.081 -7.145 -3.054 1.00 0.00 O ATOM 106 CB VAL A 7 -12.122 -8.131 -4.354 1.00 0.00 C ATOM 107 CG1 VAL A 7 -12.712 -9.316 -3.599 1.00 0.00 C ATOM 108 CG2 VAL A 7 -12.114 -8.416 -5.853 1.00 0.00 C ATOM 0 H VAL A 7 -11.034 -6.120 -3.642 1.00 0.00 H new ATOM 0 HA VAL A 7 -13.546 -6.621 -4.950 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.100 -7.982 -4.005 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.123 -10.209 -3.807 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.694 -9.111 -2.529 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.741 -9.477 -3.921 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.541 -9.322 -6.048 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -13.137 -8.551 -6.203 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.658 -7.578 -6.380 1.00 0.00 H new ATOM 118 N HIS A 8 -13.273 -7.051 -1.728 1.00 0.00 N ATOM 119 CA HIS A 8 -14.032 -7.208 -0.492 1.00 0.00 C ATOM 120 C HIS A 8 -14.806 -5.933 -0.189 1.00 0.00 C ATOM 121 O HIS A 8 -15.932 -5.972 0.307 1.00 0.00 O ATOM 122 CB HIS A 8 -13.085 -7.527 0.673 1.00 0.00 C ATOM 123 CG HIS A 8 -12.857 -9.012 0.752 1.00 0.00 C ATOM 124 ND1 HIS A 8 -12.185 -9.713 -0.237 1.00 0.00 N ATOM 125 CD2 HIS A 8 -13.204 -9.944 1.700 1.00 0.00 C ATOM 126 CE1 HIS A 8 -12.149 -11.007 0.134 1.00 0.00 C ATOM 127 NE2 HIS A 8 -12.756 -11.201 1.307 1.00 0.00 N ATOM 0 H HIS A 8 -12.266 -6.957 -1.596 1.00 0.00 H new ATOM 0 HA HIS A 8 -14.735 -8.032 -0.616 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.135 -7.011 0.533 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -13.510 -7.165 1.609 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -13.743 -9.733 2.612 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -11.686 -11.791 -0.446 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -12.867 -12.082 1.808 1.00 0.00 H new ATOM 135 N GLN A 9 -14.183 -4.807 -0.491 1.00 0.00 N ATOM 136 CA GLN A 9 -14.781 -3.511 -0.264 1.00 0.00 C ATOM 137 C GLN A 9 -15.982 -3.294 -1.186 1.00 0.00 C ATOM 138 O GLN A 9 -16.939 -2.613 -0.821 1.00 0.00 O ATOM 139 CB GLN A 9 -13.709 -2.453 -0.531 1.00 0.00 C ATOM 140 CG GLN A 9 -13.099 -1.958 0.788 1.00 0.00 C ATOM 141 CD GLN A 9 -13.757 -0.650 1.219 1.00 0.00 C ATOM 142 OE1 GLN A 9 -13.683 0.349 0.503 1.00 0.00 O ATOM 143 NE2 GLN A 9 -14.401 -0.596 2.354 1.00 0.00 N ATOM 0 H GLN A 9 -13.249 -4.770 -0.900 1.00 0.00 H new ATOM 0 HA GLN A 9 -15.143 -3.442 0.762 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.927 -2.871 -1.165 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -14.145 -1.614 -1.074 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.232 -2.712 1.563 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.026 -1.810 0.667 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -14.461 -1.424 2.946 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -14.844 0.275 2.648 1.00 0.00 H new ATOM 152 N ARG A 10 -15.921 -3.874 -2.382 1.00 0.00 N ATOM 153 CA ARG A 10 -17.005 -3.730 -3.341 1.00 0.00 C ATOM 154 C ARG A 10 -18.120 -4.727 -3.045 1.00 0.00 C ATOM 155 O ARG A 10 -19.297 -4.367 -3.016 1.00 0.00 O ATOM 156 CB ARG A 10 -16.480 -3.955 -4.763 1.00 0.00 C ATOM 157 CG ARG A 10 -15.564 -2.794 -5.169 1.00 0.00 C ATOM 158 CD ARG A 10 -16.396 -1.665 -5.787 1.00 0.00 C ATOM 159 NE ARG A 10 -16.741 -1.989 -7.167 1.00 0.00 N ATOM 160 CZ ARG A 10 -17.341 -1.099 -7.951 1.00 0.00 C ATOM 161 NH1 ARG A 10 -17.625 0.089 -7.492 1.00 0.00 N ATOM 162 NH2 ARG A 10 -17.645 -1.413 -9.181 1.00 0.00 N ATOM 0 H ARG A 10 -15.138 -4.443 -2.705 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.405 -2.720 -3.257 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.933 -4.896 -4.814 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.314 -4.033 -5.460 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.023 -2.424 -4.298 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -14.818 -3.141 -5.884 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -17.304 -1.512 -5.204 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.835 -0.731 -5.755 1.00 0.00 H new ATOM 0 HE ARG A 10 -16.518 -2.913 -7.536 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.387 0.335 -6.531 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -18.085 0.772 -8.094 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.422 -2.341 -9.540 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -18.105 -0.730 -9.783 1.00 0.00 H new ATOM 176 N LEU A 11 -17.740 -5.981 -2.826 1.00 0.00 N ATOM 177 CA LEU A 11 -18.704 -7.022 -2.533 1.00 0.00 C ATOM 178 C LEU A 11 -19.119 -6.966 -1.067 1.00 0.00 C ATOM 179 O LEU A 11 -20.304 -7.048 -0.742 1.00 0.00 O ATOM 180 CB LEU A 11 -18.085 -8.385 -2.846 1.00 0.00 C ATOM 181 CG LEU A 11 -18.217 -8.690 -4.345 1.00 0.00 C ATOM 182 CD1 LEU A 11 -17.168 -9.728 -4.750 1.00 0.00 C ATOM 183 CD2 LEU A 11 -19.616 -9.243 -4.647 1.00 0.00 C ATOM 0 H LEU A 11 -16.770 -6.296 -2.847 1.00 0.00 H new ATOM 0 HA LEU A 11 -19.590 -6.871 -3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -17.034 -8.392 -2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -18.581 -9.161 -2.263 1.00 0.00 H new ATOM 0 HG LEU A 11 -18.063 -7.770 -4.909 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -17.262 -9.944 -5.814 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -16.171 -9.337 -4.546 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -17.322 -10.643 -4.179 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -19.701 -9.456 -5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -19.775 -10.160 -4.079 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -20.367 -8.506 -4.364 1.00 0.00 H new ATOM 195 N PHE A 12 -18.133 -6.826 -0.187 1.00 0.00 N ATOM 196 CA PHE A 12 -18.398 -6.757 1.246 1.00 0.00 C ATOM 197 C PHE A 12 -19.499 -7.736 1.642 1.00 0.00 C ATOM 198 O PHE A 12 -20.664 -7.354 1.759 1.00 0.00 O ATOM 199 CB PHE A 12 -18.813 -5.335 1.629 1.00 0.00 C ATOM 200 CG PHE A 12 -18.967 -5.241 3.128 1.00 0.00 C ATOM 201 CD1 PHE A 12 -17.836 -5.093 3.940 1.00 0.00 C ATOM 202 CD2 PHE A 12 -20.241 -5.302 3.706 1.00 0.00 C ATOM 203 CE1 PHE A 12 -17.980 -5.006 5.330 1.00 0.00 C ATOM 204 CE2 PHE A 12 -20.384 -5.215 5.096 1.00 0.00 C ATOM 205 CZ PHE A 12 -19.253 -5.066 5.908 1.00 0.00 C ATOM 0 H PHE A 12 -17.147 -6.758 -0.439 1.00 0.00 H new ATOM 0 HA PHE A 12 -17.485 -7.027 1.777 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -18.065 -4.621 1.284 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -19.751 -5.074 1.139 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.853 -5.046 3.495 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -21.113 -5.416 3.080 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.108 -4.892 5.957 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -21.366 -5.263 5.542 1.00 0.00 H new ATOM 0 HZ PHE A 12 -19.363 -4.997 6.980 1.00 0.00 H new HETATM 215 N NH2 A 13 -19.198 -8.988 1.856 1.00 0.00 N TER 218 NH2 A 13