USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -5.95! C(o=-6!,f=-7.1!) USER MOD Single : A 18 GLN : amide:sc= -0.0701 K(o=-0.07,f=-1) USER MOD Single : A 19 HIS : no HD1:sc= -0.156 X(o=-0.16,f=0.019) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 -2.702 -6.139 3.083 1.00 0.00 N ATOM 2 CA LEU A 11 -1.943 -5.126 3.795 1.00 0.00 C ATOM 3 C LEU A 11 -0.493 -5.593 3.947 1.00 0.00 C ATOM 4 O LEU A 11 -0.011 -5.777 5.063 1.00 0.00 O ATOM 5 CB LEU A 11 -2.620 -4.783 5.123 1.00 0.00 C ATOM 6 CG LEU A 11 -3.277 -3.403 5.205 1.00 0.00 C ATOM 7 CD1 LEU A 11 -4.469 -3.306 4.250 1.00 0.00 C ATOM 8 CD2 LEU A 11 -3.667 -3.067 6.646 1.00 0.00 C ATOM 0 HA LEU A 11 -1.921 -4.197 3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.380 -5.538 5.326 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.877 -4.857 5.917 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.548 -2.657 4.887 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.918 -2.316 4.328 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.130 -3.472 3.227 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.209 -4.062 4.514 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.132 -2.081 6.677 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.372 -3.812 7.015 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.776 -3.068 7.274 1.00 0.00 H new ATOM 20 N SER A 12 0.159 -5.771 2.808 1.00 0.00 N ATOM 21 CA SER A 12 1.544 -6.213 2.800 1.00 0.00 C ATOM 22 C SER A 12 2.404 -5.227 2.007 1.00 0.00 C ATOM 23 O SER A 12 1.878 -4.360 1.310 1.00 0.00 O ATOM 24 CB SER A 12 1.670 -7.620 2.212 1.00 0.00 C ATOM 25 OG SER A 12 2.319 -8.518 3.108 1.00 0.00 O ATOM 0 H SER A 12 -0.245 -5.617 1.884 1.00 0.00 H new ATOM 0 HA SER A 12 1.898 -6.246 3.830 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.678 -8.002 1.971 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.229 -7.573 1.277 1.00 0.00 H new ATOM 0 HG SER A 12 2.378 -9.405 2.696 1.00 0.00 H new ATOM 31 N GLY A 13 3.712 -5.392 2.140 1.00 0.00 N ATOM 32 CA GLY A 13 4.649 -4.527 1.444 1.00 0.00 C ATOM 33 C GLY A 13 4.813 -4.957 -0.015 1.00 0.00 C ATOM 34 O GLY A 13 5.873 -5.441 -0.409 1.00 0.00 O ATOM 0 H GLY A 13 4.145 -6.112 2.719 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.297 -3.496 1.486 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.616 -4.554 1.946 1.00 0.00 H new ATOM 38 N ALA A 14 3.746 -4.763 -0.779 1.00 0.00 N ATOM 39 CA ALA A 14 3.758 -5.126 -2.186 1.00 0.00 C ATOM 40 C ALA A 14 2.671 -4.338 -2.919 1.00 0.00 C ATOM 41 O ALA A 14 1.662 -3.963 -2.323 1.00 0.00 O ATOM 42 CB ALA A 14 3.577 -6.639 -2.326 1.00 0.00 C ATOM 0 H ALA A 14 2.869 -4.360 -0.450 1.00 0.00 H new ATOM 0 HA ALA A 14 4.715 -4.870 -2.641 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.586 -6.910 -3.382 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.390 -7.152 -1.812 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.625 -6.934 -1.884 1.00 0.00 H new ATOM 48 N GLN A 15 2.913 -4.109 -4.201 1.00 0.00 N ATOM 49 CA GLN A 15 1.967 -3.373 -5.022 1.00 0.00 C ATOM 50 C GLN A 15 2.148 -1.867 -4.820 1.00 0.00 C ATOM 51 O GLN A 15 1.505 -1.063 -5.493 1.00 0.00 O ATOM 52 CB GLN A 15 0.530 -3.798 -4.718 1.00 0.00 C ATOM 53 CG GLN A 15 -0.378 -3.569 -5.928 1.00 0.00 C ATOM 54 CD GLN A 15 -1.797 -4.071 -5.652 1.00 0.00 C ATOM 55 OE1 GLN A 15 -2.168 -5.181 -5.997 1.00 0.00 O ATOM 56 NE2 GLN A 15 -2.567 -3.196 -5.012 1.00 0.00 N ATOM 0 H GLN A 15 3.751 -4.420 -4.692 1.00 0.00 H new ATOM 0 HA GLN A 15 2.166 -3.606 -6.068 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.510 -4.851 -4.438 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.153 -3.234 -3.864 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.405 -2.507 -6.171 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.031 -4.084 -6.797 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.194 -2.283 -4.752 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.531 -3.438 -4.781 1.00 0.00 H new ATOM 65 N TYR A 16 3.028 -1.529 -3.889 1.00 0.00 N ATOM 66 CA TYR A 16 3.302 -0.134 -3.588 1.00 0.00 C ATOM 67 C TYR A 16 4.638 0.304 -4.193 1.00 0.00 C ATOM 68 O TYR A 16 4.956 1.492 -4.209 1.00 0.00 O ATOM 69 CB TYR A 16 3.391 -0.040 -2.064 1.00 0.00 C ATOM 70 CG TYR A 16 3.289 1.387 -1.522 1.00 0.00 C ATOM 71 CD1 TYR A 16 2.051 1.942 -1.269 1.00 0.00 C ATOM 72 CD2 TYR A 16 4.435 2.120 -1.285 1.00 0.00 C ATOM 73 CE1 TYR A 16 1.954 3.284 -0.758 1.00 0.00 C ATOM 74 CE2 TYR A 16 4.338 3.462 -0.774 1.00 0.00 C ATOM 75 CZ TYR A 16 3.103 3.979 -0.536 1.00 0.00 C ATOM 76 OH TYR A 16 3.012 5.247 -0.054 1.00 0.00 O ATOM 0 H TYR A 16 3.561 -2.198 -3.333 1.00 0.00 H new ATOM 0 HA TYR A 16 2.524 0.508 -4.001 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.595 -0.642 -1.626 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.336 -0.475 -1.738 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.155 1.369 -1.455 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.404 1.686 -1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.991 3.729 -0.555 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.227 4.046 -0.584 1.00 0.00 H new ATOM 0 HH TYR A 16 3.911 5.620 0.057 1.00 0.00 H new ATOM 86 N GLN A 17 5.383 -0.679 -4.676 1.00 0.00 N ATOM 87 CA GLN A 17 6.677 -0.409 -5.281 1.00 0.00 C ATOM 88 C GLN A 17 6.659 -0.788 -6.763 1.00 0.00 C ATOM 89 O GLN A 17 7.711 -1.013 -7.362 1.00 0.00 O ATOM 90 CB GLN A 17 7.793 -1.146 -4.539 1.00 0.00 C ATOM 91 CG GLN A 17 9.047 -0.276 -4.431 1.00 0.00 C ATOM 92 CD GLN A 17 9.617 -0.309 -3.010 1.00 0.00 C ATOM 93 OE1 GLN A 17 9.202 -1.086 -2.167 1.00 0.00 O ATOM 94 NE2 GLN A 17 10.588 0.574 -2.796 1.00 0.00 N ATOM 0 H GLN A 17 5.116 -1.663 -4.661 1.00 0.00 H new ATOM 0 HA GLN A 17 6.878 0.659 -5.202 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.451 -1.422 -3.542 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.032 -2.072 -5.062 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.800 -0.627 -5.137 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.806 0.751 -4.706 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.887 1.195 -3.548 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.034 0.630 -1.880 1.00 0.00 H new ATOM 103 N GLN A 18 5.455 -0.849 -7.312 1.00 0.00 N ATOM 104 CA GLN A 18 5.288 -1.198 -8.712 1.00 0.00 C ATOM 105 C GLN A 18 4.632 -0.042 -9.472 1.00 0.00 C ATOM 106 O GLN A 18 4.309 -0.175 -10.652 1.00 0.00 O ATOM 107 CB GLN A 18 4.473 -2.485 -8.864 1.00 0.00 C ATOM 108 CG GLN A 18 5.318 -3.597 -9.488 1.00 0.00 C ATOM 109 CD GLN A 18 4.471 -4.478 -10.407 1.00 0.00 C ATOM 110 OE1 GLN A 18 3.252 -4.506 -10.334 1.00 0.00 O ATOM 111 NE2 GLN A 18 5.180 -5.194 -11.275 1.00 0.00 N ATOM 0 H GLN A 18 4.586 -0.663 -6.812 1.00 0.00 H new ATOM 0 HA GLN A 18 6.274 -1.378 -9.141 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.107 -2.805 -7.889 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.599 -2.295 -9.486 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.140 -3.160 -10.054 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.762 -4.207 -8.701 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.198 -5.124 -11.283 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.706 -5.813 -11.933 1.00 0.00 H new ATOM 120 N HIS A 19 4.456 1.064 -8.766 1.00 0.00 N ATOM 121 CA HIS A 19 3.846 2.242 -9.358 1.00 0.00 C ATOM 122 C HIS A 19 4.881 3.363 -9.454 1.00 0.00 C ATOM 123 O HIS A 19 4.656 4.366 -10.131 1.00 0.00 O ATOM 124 CB HIS A 19 2.593 2.655 -8.582 1.00 0.00 C ATOM 125 CG HIS A 19 1.385 1.794 -8.863 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.518 2.038 -9.912 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.911 0.688 -8.220 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.434 1.116 -9.893 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.189 0.281 -8.843 1.00 0.00 N ATOM 0 H HIS A 19 4.725 1.170 -7.788 1.00 0.00 H new ATOM 0 HA HIS A 19 3.515 2.013 -10.371 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.811 2.620 -7.515 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.353 3.690 -8.824 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.355 0.223 -7.352 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.258 1.040 -10.587 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.757 -0.524 -8.579 1.00 0.00 H new ATOM 137 N GLY A 20 5.995 3.158 -8.765 1.00 0.00 N ATOM 138 CA GLY A 20 7.066 4.141 -8.764 1.00 0.00 C ATOM 139 C GLY A 20 6.516 5.550 -8.539 1.00 0.00 C ATOM 140 O GLY A 20 6.846 6.475 -9.280 1.00 0.00 O ATOM 0 H GLY A 20 6.179 2.326 -8.204 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.786 3.899 -7.982 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.601 4.103 -9.713 1.00 0.00 H new ATOM 144 N ARG A 21 5.686 5.671 -7.513 1.00 0.00 N ATOM 145 CA ARG A 21 5.088 6.953 -7.182 1.00 0.00 C ATOM 146 C ARG A 21 5.987 7.724 -6.214 1.00 0.00 C ATOM 147 O ARG A 21 5.537 8.659 -5.554 1.00 0.00 O ATOM 148 CB ARG A 21 3.708 6.769 -6.547 1.00 0.00 C ATOM 149 CG ARG A 21 2.597 7.101 -7.546 1.00 0.00 C ATOM 150 CD ARG A 21 2.333 8.608 -7.591 1.00 0.00 C ATOM 151 NE ARG A 21 1.155 8.891 -8.441 1.00 0.00 N ATOM 152 CZ ARG A 21 -0.118 8.890 -7.994 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.391 8.623 -6.699 1.00 0.00 N ATOM 154 NH2 ARG A 21 -1.095 9.156 -8.843 1.00 0.00 N ATOM 0 H ARG A 21 5.414 4.902 -6.900 1.00 0.00 H new ATOM 0 HA ARG A 21 4.978 7.516 -8.109 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.597 5.741 -6.202 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.618 7.411 -5.671 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.877 6.747 -8.538 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.683 6.576 -7.267 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.163 8.986 -6.583 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.208 9.127 -7.983 1.00 0.00 H new ATOM 0 HE ARG A 21 1.316 9.100 -9.426 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.368 8.420 -6.049 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.357 8.625 -6.371 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.881 9.358 -9.820 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.063 9.159 -8.522 1.00 0.00 H new ATOM 167 N ALA A 22 7.244 7.305 -6.162 1.00 0.00 N ATOM 168 CA ALA A 22 8.210 7.945 -5.287 1.00 0.00 C ATOM 169 C ALA A 22 9.551 7.217 -5.397 1.00 0.00 C ATOM 170 O ALA A 22 10.562 7.821 -5.754 1.00 0.00 O ATOM 171 CB ALA A 22 7.671 7.960 -3.855 1.00 0.00 C ATOM 0 H ALA A 22 7.615 6.530 -6.712 1.00 0.00 H new ATOM 0 HA ALA A 22 8.371 8.981 -5.586 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.396 8.440 -3.198 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.732 8.513 -3.825 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.500 6.937 -3.520 1.00 0.00 H new ATOM 177 N LEU A 23 9.518 5.931 -5.083 1.00 0.00 N ATOM 178 CA LEU A 23 10.718 5.114 -5.142 1.00 0.00 C ATOM 179 C LEU A 23 11.098 4.879 -6.605 1.00 0.00 C ATOM 180 O LEU A 23 10.297 5.124 -7.506 1.00 0.00 O ATOM 181 CB LEU A 23 10.529 3.824 -4.341 1.00 0.00 C ATOM 182 CG LEU A 23 10.054 3.996 -2.897 1.00 0.00 C ATOM 183 CD1 LEU A 23 8.967 2.976 -2.553 1.00 0.00 C ATOM 184 CD2 LEU A 23 11.230 3.931 -1.920 1.00 0.00 C ATOM 0 H LEU A 23 8.678 5.434 -4.787 1.00 0.00 H new ATOM 0 HA LEU A 23 11.555 5.632 -4.674 1.00 0.00 H new ATOM 0 HB2 LEU A 23 9.810 3.195 -4.867 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.476 3.285 -4.329 1.00 0.00 H new ATOM 0 HG LEU A 23 9.610 4.987 -2.800 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.647 3.120 -1.521 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.116 3.113 -3.220 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.363 1.968 -2.673 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.864 4.056 -0.901 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.726 2.965 -2.011 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.939 4.726 -2.151 1.00 0.00 H new HETATM 196 N NH2 A 224 12.321 4.406 -6.797 1.00 0.00 N TER 199 NH2 A 224