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 65:sc= 0.36 USER MOD Single : A 15 GLN : amide:sc= -0.225 K(o=-0.23,f=-1.3!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0258 X(o=-0.026,f=-0.036) USER MOD Single : A 18 GLN : amide:sc= -0.106 K(o=-0.11,f=-1.3!) USER MOD Single : A 19 HIS : no HD1:sc= -0.301 X(o=-0.3,f=0.061) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 9.571 -4.024 5.409 1.00 0.00 N ATOM 2 CA LEU A 11 10.229 -4.777 4.356 1.00 0.00 C ATOM 3 C LEU A 11 9.281 -5.865 3.843 1.00 0.00 C ATOM 4 O LEU A 11 9.598 -7.051 3.911 1.00 0.00 O ATOM 5 CB LEU A 11 11.576 -5.316 4.841 1.00 0.00 C ATOM 6 CG LEU A 11 12.754 -4.342 4.767 1.00 0.00 C ATOM 7 CD1 LEU A 11 13.510 -4.293 6.096 1.00 0.00 C ATOM 8 CD2 LEU A 11 13.676 -4.686 3.596 1.00 0.00 C ATOM 0 HA LEU A 11 10.458 -4.127 3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 11 11.464 -5.641 5.875 1.00 0.00 H new ATOM 0 HB3 LEU A 11 11.824 -6.200 4.254 1.00 0.00 H new ATOM 0 HG LEU A 11 12.360 -3.342 4.584 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.342 -3.593 6.016 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.835 -3.965 6.887 1.00 0.00 H new ATOM 0 HD13 LEU A 11 13.892 -5.286 6.334 1.00 0.00 H new ATOM 0 HD21 LEU A 11 14.505 -3.979 3.566 1.00 0.00 H new ATOM 0 HD22 LEU A 11 14.065 -5.696 3.724 1.00 0.00 H new ATOM 0 HD23 LEU A 11 13.116 -4.628 2.663 1.00 0.00 H new ATOM 20 N SER A 12 8.137 -5.420 3.344 1.00 0.00 N ATOM 21 CA SER A 12 7.142 -6.340 2.822 1.00 0.00 C ATOM 22 C SER A 12 5.864 -5.578 2.461 1.00 0.00 C ATOM 23 O SER A 12 4.847 -5.707 3.141 1.00 0.00 O ATOM 24 CB SER A 12 6.832 -7.447 3.831 1.00 0.00 C ATOM 25 OG SER A 12 7.385 -8.700 3.435 1.00 0.00 O ATOM 0 H SER A 12 7.878 -4.435 3.290 1.00 0.00 H new ATOM 0 HA SER A 12 7.546 -6.807 1.924 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.228 -7.169 4.808 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.752 -7.546 3.941 1.00 0.00 H new ATOM 0 HG SER A 12 8.363 -8.641 3.436 1.00 0.00 H new ATOM 31 N GLY A 13 5.959 -4.802 1.392 1.00 0.00 N ATOM 32 CA GLY A 13 4.823 -4.020 0.932 1.00 0.00 C ATOM 33 C GLY A 13 4.690 -4.089 -0.590 1.00 0.00 C ATOM 34 O GLY A 13 5.217 -3.236 -1.303 1.00 0.00 O ATOM 0 H GLY A 13 6.804 -4.698 0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.910 -4.390 1.398 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.941 -2.982 1.244 1.00 0.00 H new ATOM 38 N ALA A 14 3.981 -5.112 -1.044 1.00 0.00 N ATOM 39 CA ALA A 14 3.771 -5.305 -2.469 1.00 0.00 C ATOM 40 C ALA A 14 2.679 -4.348 -2.952 1.00 0.00 C ATOM 41 O ALA A 14 1.786 -3.984 -2.189 1.00 0.00 O ATOM 42 CB ALA A 14 3.425 -6.770 -2.741 1.00 0.00 C ATOM 0 H ALA A 14 3.544 -5.817 -0.450 1.00 0.00 H new ATOM 0 HA ALA A 14 4.680 -5.077 -3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.268 -6.914 -3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.245 -7.406 -2.406 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.516 -7.035 -2.201 1.00 0.00 H new ATOM 48 N GLN A 15 2.786 -3.971 -4.217 1.00 0.00 N ATOM 49 CA GLN A 15 1.818 -3.063 -4.812 1.00 0.00 C ATOM 50 C GLN A 15 2.184 -1.614 -4.492 1.00 0.00 C ATOM 51 O GLN A 15 1.549 -0.685 -4.991 1.00 0.00 O ATOM 52 CB GLN A 15 0.400 -3.389 -4.340 1.00 0.00 C ATOM 53 CG GLN A 15 -0.613 -3.188 -5.468 1.00 0.00 C ATOM 54 CD GLN A 15 -1.825 -2.391 -4.981 1.00 0.00 C ATOM 55 OE1 GLN A 15 -1.736 -1.557 -4.096 1.00 0.00 O ATOM 56 NE2 GLN A 15 -2.959 -2.692 -5.608 1.00 0.00 N ATOM 0 H GLN A 15 3.527 -4.277 -4.847 1.00 0.00 H new ATOM 0 HA GLN A 15 1.844 -3.192 -5.894 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.358 -4.420 -3.988 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.139 -2.753 -3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.139 -2.665 -6.298 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.939 -4.157 -5.846 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.964 -3.401 -6.341 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.824 -2.213 -5.356 1.00 0.00 H new ATOM 65 N TYR A 16 3.206 -1.463 -3.663 1.00 0.00 N ATOM 66 CA TYR A 16 3.665 -0.141 -3.271 1.00 0.00 C ATOM 67 C TYR A 16 4.989 0.206 -3.954 1.00 0.00 C ATOM 68 O TYR A 16 5.448 1.344 -3.883 1.00 0.00 O ATOM 69 CB TYR A 16 3.884 -0.203 -1.758 1.00 0.00 C ATOM 70 CG TYR A 16 3.937 1.168 -1.081 1.00 0.00 C ATOM 71 CD1 TYR A 16 5.116 1.885 -1.064 1.00 0.00 C ATOM 72 CD2 TYR A 16 2.805 1.687 -0.486 1.00 0.00 C ATOM 73 CE1 TYR A 16 5.165 3.174 -0.426 1.00 0.00 C ATOM 74 CE2 TYR A 16 2.854 2.978 0.151 1.00 0.00 C ATOM 75 CZ TYR A 16 4.033 3.658 0.150 1.00 0.00 C ATOM 76 OH TYR A 16 4.079 4.876 0.752 1.00 0.00 O ATOM 0 H TYR A 16 3.730 -2.235 -3.251 1.00 0.00 H new ATOM 0 HA TYR A 16 2.937 0.619 -3.557 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.082 -0.788 -1.309 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.815 -0.732 -1.557 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.002 1.479 -1.529 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.883 1.125 -0.498 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.082 3.745 -0.405 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.975 3.397 0.619 1.00 0.00 H new ATOM 0 HH TYR A 16 3.197 5.093 1.119 1.00 0.00 H new ATOM 86 N GLN A 17 5.565 -0.798 -4.599 1.00 0.00 N ATOM 87 CA GLN A 17 6.828 -0.614 -5.295 1.00 0.00 C ATOM 88 C GLN A 17 6.692 -1.031 -6.760 1.00 0.00 C ATOM 89 O GLN A 17 7.665 -1.461 -7.379 1.00 0.00 O ATOM 90 CB GLN A 17 7.951 -1.390 -4.605 1.00 0.00 C ATOM 91 CG GLN A 17 9.150 -0.483 -4.321 1.00 0.00 C ATOM 92 CD GLN A 17 10.248 -0.679 -5.367 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.825 -1.745 -5.507 1.00 0.00 O ATOM 94 NE2 GLN A 17 10.502 0.405 -6.094 1.00 0.00 N ATOM 0 H GLN A 17 5.181 -1.741 -4.654 1.00 0.00 H new ATOM 0 HA GLN A 17 7.089 0.444 -5.262 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.583 -1.816 -3.671 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.262 -2.224 -5.235 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.829 0.559 -4.317 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.546 -0.698 -3.329 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.982 1.266 -5.925 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.217 0.376 -6.821 1.00 0.00 H new ATOM 103 N GLN A 18 5.479 -0.889 -7.273 1.00 0.00 N ATOM 104 CA GLN A 18 5.204 -1.245 -8.655 1.00 0.00 C ATOM 105 C GLN A 18 4.529 -0.079 -9.380 1.00 0.00 C ATOM 106 O GLN A 18 4.121 -0.213 -10.533 1.00 0.00 O ATOM 107 CB GLN A 18 4.348 -2.511 -8.735 1.00 0.00 C ATOM 108 CG GLN A 18 5.071 -3.614 -9.508 1.00 0.00 C ATOM 109 CD GLN A 18 4.123 -4.309 -10.488 1.00 0.00 C ATOM 110 OE1 GLN A 18 2.911 -4.259 -10.359 1.00 0.00 O ATOM 111 NE2 GLN A 18 4.740 -4.958 -11.471 1.00 0.00 N ATOM 0 H GLN A 18 4.675 -0.532 -6.757 1.00 0.00 H new ATOM 0 HA GLN A 18 6.152 -1.455 -9.151 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.114 -2.860 -7.729 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.400 -2.283 -9.222 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.914 -3.189 -10.052 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.478 -4.345 -8.810 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.759 -4.960 -11.520 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.194 -5.454 -12.176 1.00 0.00 H new ATOM 120 N HIS A 19 4.431 1.038 -8.674 1.00 0.00 N ATOM 121 CA HIS A 19 3.811 2.226 -9.236 1.00 0.00 C ATOM 122 C HIS A 19 4.863 3.326 -9.396 1.00 0.00 C ATOM 123 O HIS A 19 4.620 4.329 -10.063 1.00 0.00 O ATOM 124 CB HIS A 19 2.617 2.668 -8.389 1.00 0.00 C ATOM 125 CG HIS A 19 1.396 1.792 -8.544 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.451 1.992 -9.535 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.978 0.711 -7.826 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.490 1.069 -9.408 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.162 0.276 -8.348 1.00 0.00 N ATOM 0 H HIS A 19 4.770 1.145 -7.718 1.00 0.00 H new ATOM 0 HA HIS A 19 3.416 2.001 -10.227 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.913 2.679 -7.340 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.354 3.691 -8.657 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.488 0.281 -6.976 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.364 0.963 -10.034 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.704 -0.520 -8.012 1.00 0.00 H new ATOM 137 N GLY A 20 6.010 3.099 -8.773 1.00 0.00 N ATOM 138 CA GLY A 20 7.100 4.057 -8.838 1.00 0.00 C ATOM 139 C GLY A 20 6.581 5.489 -8.685 1.00 0.00 C ATOM 140 O GLY A 20 6.992 6.384 -9.422 1.00 0.00 O ATOM 0 H GLY A 20 6.208 2.265 -8.220 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.824 3.843 -8.052 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.622 3.955 -9.789 1.00 0.00 H new ATOM 144 N ARG A 21 5.685 5.660 -7.725 1.00 0.00 N ATOM 145 CA ARG A 21 5.105 6.966 -7.466 1.00 0.00 C ATOM 146 C ARG A 21 5.980 7.751 -6.485 1.00 0.00 C ATOM 147 O ARG A 21 5.559 8.779 -5.958 1.00 0.00 O ATOM 148 CB ARG A 21 3.693 6.839 -6.890 1.00 0.00 C ATOM 149 CG ARG A 21 2.653 7.409 -7.857 1.00 0.00 C ATOM 150 CD ARG A 21 1.344 6.622 -7.778 1.00 0.00 C ATOM 151 NE ARG A 21 0.220 7.463 -8.248 1.00 0.00 N ATOM 152 CZ ARG A 21 -1.021 6.994 -8.502 1.00 0.00 C ATOM 153 NH1 ARG A 21 -1.307 5.686 -8.334 1.00 0.00 N ATOM 154 NH2 ARG A 21 -1.950 7.835 -8.917 1.00 0.00 N ATOM 0 H ARG A 21 5.346 4.915 -7.116 1.00 0.00 H new ATOM 0 HA ARG A 21 5.050 7.498 -8.416 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.472 5.791 -6.688 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.636 7.366 -5.937 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.467 8.457 -7.621 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.041 7.376 -8.875 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.414 5.721 -8.387 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.164 6.300 -6.752 1.00 0.00 H new ATOM 0 HE ARG A 21 0.393 8.458 -8.389 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.583 5.043 -8.013 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.247 5.340 -8.528 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.725 8.822 -9.041 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.892 7.498 -9.113 1.00 0.00 H new ATOM 167 N ALA A 22 7.182 7.234 -6.271 1.00 0.00 N ATOM 168 CA ALA A 22 8.119 7.874 -5.363 1.00 0.00 C ATOM 169 C ALA A 22 9.387 7.022 -5.264 1.00 0.00 C ATOM 170 O ALA A 22 10.469 7.469 -5.638 1.00 0.00 O ATOM 171 CB ALA A 22 7.450 8.084 -4.004 1.00 0.00 C ATOM 0 H ALA A 22 7.528 6.381 -6.710 1.00 0.00 H new ATOM 0 HA ALA A 22 8.409 8.855 -5.738 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.153 8.564 -3.323 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.571 8.718 -4.125 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.148 7.120 -3.594 1.00 0.00 H new ATOM 177 N LEU A 23 9.209 5.810 -4.758 1.00 0.00 N ATOM 178 CA LEU A 23 10.325 4.892 -4.605 1.00 0.00 C ATOM 179 C LEU A 23 11.017 4.708 -5.957 1.00 0.00 C ATOM 180 O LEU A 23 12.186 5.054 -6.113 1.00 0.00 O ATOM 181 CB LEU A 23 9.858 3.582 -3.969 1.00 0.00 C ATOM 182 CG LEU A 23 10.090 3.448 -2.462 1.00 0.00 C ATOM 183 CD1 LEU A 23 8.796 3.692 -1.684 1.00 0.00 C ATOM 184 CD2 LEU A 23 10.716 2.093 -2.124 1.00 0.00 C ATOM 0 H LEU A 23 8.309 5.443 -4.449 1.00 0.00 H new ATOM 0 HA LEU A 23 11.067 5.304 -3.921 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.792 3.466 -4.164 1.00 0.00 H new ATOM 0 HB3 LEU A 23 10.365 2.757 -4.469 1.00 0.00 H new ATOM 0 HG LEU A 23 10.799 4.217 -2.155 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.989 3.591 -0.616 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.430 4.697 -1.893 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.046 2.962 -1.988 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.871 2.022 -1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.050 1.293 -2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.674 1.997 -2.635 1.00 0.00 H new HETATM 196 N NH2 A 224 10.264 4.161 -6.901 1.00 0.00 N TER 199 NH2 A 224