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= -0.48 X(o=-0.48,f=-0.48) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.175 X(o=-0.18,f=0.024) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 4.918 -10.601 6.778 1.00 0.00 N ATOM 2 CA LEU A 11 4.358 -9.388 6.209 1.00 0.00 C ATOM 3 C LEU A 11 4.712 -9.314 4.723 1.00 0.00 C ATOM 4 O LEU A 11 5.744 -9.834 4.300 1.00 0.00 O ATOM 5 CB LEU A 11 4.808 -8.163 7.010 1.00 0.00 C ATOM 6 CG LEU A 11 3.704 -7.399 7.743 1.00 0.00 C ATOM 7 CD1 LEU A 11 2.792 -6.671 6.753 1.00 0.00 C ATOM 8 CD2 LEU A 11 2.919 -8.326 8.672 1.00 0.00 C ATOM 0 HA LEU A 11 3.270 -9.404 6.277 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.548 -8.484 7.743 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.310 -7.474 6.331 1.00 0.00 H new ATOM 0 HG LEU A 11 4.172 -6.639 8.369 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.016 -6.136 7.300 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.380 -5.962 6.170 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.330 -7.396 6.083 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.141 -7.757 9.181 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.462 -9.125 8.088 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.594 -8.758 9.411 1.00 0.00 H new ATOM 20 N SER A 12 3.836 -8.665 3.970 1.00 0.00 N ATOM 21 CA SER A 12 4.044 -8.518 2.538 1.00 0.00 C ATOM 22 C SER A 12 3.638 -7.112 2.094 1.00 0.00 C ATOM 23 O SER A 12 2.451 -6.799 2.018 1.00 0.00 O ATOM 24 CB SER A 12 3.255 -9.570 1.757 1.00 0.00 C ATOM 25 OG SER A 12 4.108 -10.547 1.166 1.00 0.00 O ATOM 0 H SER A 12 2.981 -8.235 4.323 1.00 0.00 H new ATOM 0 HA SER A 12 5.103 -8.667 2.328 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.548 -10.062 2.425 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.670 -9.080 0.978 1.00 0.00 H new ATOM 0 HG SER A 12 3.566 -11.202 0.678 1.00 0.00 H new ATOM 31 N GLY A 13 4.648 -6.301 1.810 1.00 0.00 N ATOM 32 CA GLY A 13 4.411 -4.936 1.373 1.00 0.00 C ATOM 33 C GLY A 13 4.683 -4.783 -0.124 1.00 0.00 C ATOM 34 O GLY A 13 5.729 -4.270 -0.520 1.00 0.00 O ATOM 0 H GLY A 13 5.631 -6.564 1.874 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.380 -4.655 1.589 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.051 -4.255 1.934 1.00 0.00 H new ATOM 38 N ALA A 14 3.725 -5.241 -0.917 1.00 0.00 N ATOM 39 CA ALA A 14 3.848 -5.161 -2.362 1.00 0.00 C ATOM 40 C ALA A 14 2.755 -4.243 -2.914 1.00 0.00 C ATOM 41 O ALA A 14 1.834 -3.865 -2.191 1.00 0.00 O ATOM 42 CB ALA A 14 3.783 -6.568 -2.959 1.00 0.00 C ATOM 0 H ALA A 14 2.860 -5.669 -0.586 1.00 0.00 H new ATOM 0 HA ALA A 14 4.810 -4.732 -2.641 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.875 -6.508 -4.043 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.598 -7.171 -2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.830 -7.029 -2.701 1.00 0.00 H new ATOM 48 N GLN A 15 2.894 -3.910 -4.188 1.00 0.00 N ATOM 49 CA GLN A 15 1.930 -3.044 -4.845 1.00 0.00 C ATOM 50 C GLN A 15 2.250 -1.576 -4.552 1.00 0.00 C ATOM 51 O GLN A 15 1.602 -0.677 -5.086 1.00 0.00 O ATOM 52 CB GLN A 15 0.502 -3.390 -4.418 1.00 0.00 C ATOM 53 CG GLN A 15 -0.507 -2.966 -5.488 1.00 0.00 C ATOM 54 CD GLN A 15 -1.361 -4.154 -5.935 1.00 0.00 C ATOM 55 OE1 GLN A 15 -2.305 -4.558 -5.275 1.00 0.00 O ATOM 56 NE2 GLN A 15 -0.978 -4.691 -7.090 1.00 0.00 N ATOM 0 H GLN A 15 3.660 -4.224 -4.784 1.00 0.00 H new ATOM 0 HA GLN A 15 2.001 -3.204 -5.921 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.421 -4.462 -4.241 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.269 -2.893 -3.476 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.150 -2.178 -5.095 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.020 -2.549 -6.346 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.179 -4.304 -7.592 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.483 -5.490 -7.474 1.00 0.00 H new ATOM 65 N TYR A 16 3.249 -1.379 -3.704 1.00 0.00 N ATOM 66 CA TYR A 16 3.663 -0.037 -3.334 1.00 0.00 C ATOM 67 C TYR A 16 4.984 0.336 -4.010 1.00 0.00 C ATOM 68 O TYR A 16 5.402 1.492 -3.969 1.00 0.00 O ATOM 69 CB TYR A 16 3.868 -0.061 -1.819 1.00 0.00 C ATOM 70 CG TYR A 16 3.916 1.326 -1.174 1.00 0.00 C ATOM 71 CD1 TYR A 16 2.776 2.101 -1.121 1.00 0.00 C ATOM 72 CD2 TYR A 16 5.099 1.801 -0.645 1.00 0.00 C ATOM 73 CE1 TYR A 16 2.820 3.407 -0.515 1.00 0.00 C ATOM 74 CE2 TYR A 16 5.143 3.106 -0.039 1.00 0.00 C ATOM 75 CZ TYR A 16 4.002 3.844 -0.004 1.00 0.00 C ATOM 76 OH TYR A 16 4.044 5.077 0.569 1.00 0.00 O ATOM 0 H TYR A 16 3.784 -2.127 -3.263 1.00 0.00 H new ATOM 0 HA TYR A 16 2.915 0.693 -3.643 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.061 -0.635 -1.363 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.797 -0.586 -1.597 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.850 1.728 -1.534 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.991 1.194 -0.686 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.935 4.025 -0.468 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.062 3.490 0.379 1.00 0.00 H new ATOM 0 HH TYR A 16 4.952 5.257 0.892 1.00 0.00 H new ATOM 86 N GLN A 17 5.604 -0.665 -4.616 1.00 0.00 N ATOM 87 CA GLN A 17 6.870 -0.457 -5.300 1.00 0.00 C ATOM 88 C GLN A 17 6.765 -0.906 -6.759 1.00 0.00 C ATOM 89 O GLN A 17 7.762 -1.292 -7.367 1.00 0.00 O ATOM 90 CB GLN A 17 8.008 -1.187 -4.582 1.00 0.00 C ATOM 91 CG GLN A 17 9.286 -0.348 -4.589 1.00 0.00 C ATOM 92 CD GLN A 17 9.766 -0.066 -3.163 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.521 -0.822 -2.575 1.00 0.00 O ATOM 94 NE2 GLN A 17 9.285 1.060 -2.644 1.00 0.00 N ATOM 0 H GLN A 17 5.254 -1.623 -4.648 1.00 0.00 H new ATOM 0 HA GLN A 17 7.099 0.609 -5.284 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.716 -1.403 -3.554 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.195 -2.145 -5.068 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.066 -0.872 -5.142 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.104 0.593 -5.108 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.656 1.647 -3.193 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.545 1.337 -1.697 1.00 0.00 H new ATOM 103 N GLN A 18 5.548 -0.841 -7.279 1.00 0.00 N ATOM 104 CA GLN A 18 5.300 -1.236 -8.655 1.00 0.00 C ATOM 105 C GLN A 18 4.567 -0.120 -9.403 1.00 0.00 C ATOM 106 O GLN A 18 4.173 -0.296 -10.556 1.00 0.00 O ATOM 107 CB GLN A 18 4.512 -2.546 -8.715 1.00 0.00 C ATOM 108 CG GLN A 18 5.351 -3.662 -9.341 1.00 0.00 C ATOM 109 CD GLN A 18 4.904 -3.946 -10.776 1.00 0.00 C ATOM 110 OE1 GLN A 18 5.219 -3.223 -11.706 1.00 0.00 O ATOM 111 NE2 GLN A 18 4.155 -5.038 -10.902 1.00 0.00 N ATOM 0 H GLN A 18 4.723 -0.521 -6.772 1.00 0.00 H new ATOM 0 HA GLN A 18 6.260 -1.405 -9.144 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.205 -2.837 -7.710 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.602 -2.401 -9.296 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.403 -3.378 -9.334 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.261 -4.568 -8.742 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.929 -5.599 -10.081 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.807 -5.315 -11.820 1.00 0.00 H new ATOM 120 N HIS A 19 4.408 1.002 -8.718 1.00 0.00 N ATOM 121 CA HIS A 19 3.730 2.146 -9.304 1.00 0.00 C ATOM 122 C HIS A 19 4.726 3.291 -9.496 1.00 0.00 C ATOM 123 O HIS A 19 4.432 4.265 -10.187 1.00 0.00 O ATOM 124 CB HIS A 19 2.518 2.550 -8.461 1.00 0.00 C ATOM 125 CG HIS A 19 1.299 1.687 -8.686 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.375 1.940 -9.685 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.862 0.574 -8.030 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.570 1.013 -9.624 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.268 0.169 -8.597 1.00 0.00 N ATOM 0 H HIS A 19 4.737 1.144 -7.763 1.00 0.00 H new ATOM 0 HA HIS A 19 3.343 1.879 -10.287 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.791 2.508 -7.407 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.263 3.586 -8.683 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.352 0.102 -7.191 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.429 0.939 -10.274 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.819 -0.640 -8.311 1.00 0.00 H new ATOM 137 N GLY A 20 5.884 3.134 -8.872 1.00 0.00 N ATOM 138 CA GLY A 20 6.926 4.143 -8.965 1.00 0.00 C ATOM 139 C GLY A 20 6.353 5.545 -8.750 1.00 0.00 C ATOM 140 O GLY A 20 6.525 6.426 -9.591 1.00 0.00 O ATOM 0 H GLY A 20 6.124 2.324 -8.300 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.697 3.944 -8.221 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.404 4.088 -9.943 1.00 0.00 H new ATOM 144 N ARG A 21 5.684 5.709 -7.617 1.00 0.00 N ATOM 145 CA ARG A 21 5.085 6.989 -7.281 1.00 0.00 C ATOM 146 C ARG A 21 6.101 7.878 -6.561 1.00 0.00 C ATOM 147 O ARG A 21 5.773 8.984 -6.135 1.00 0.00 O ATOM 148 CB ARG A 21 3.857 6.803 -6.387 1.00 0.00 C ATOM 149 CG ARG A 21 2.600 7.359 -7.060 1.00 0.00 C ATOM 150 CD ARG A 21 1.513 7.663 -6.027 1.00 0.00 C ATOM 151 NE ARG A 21 0.198 7.779 -6.695 1.00 0.00 N ATOM 152 CZ ARG A 21 -0.911 8.274 -6.104 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.870 8.705 -4.826 1.00 0.00 N ATOM 154 NH2 ARG A 21 -2.033 8.332 -6.796 1.00 0.00 N ATOM 0 H ARG A 21 5.544 4.977 -6.921 1.00 0.00 H new ATOM 0 HA ARG A 21 4.776 7.465 -8.211 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.719 5.744 -6.168 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.017 7.307 -5.434 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.849 8.267 -7.609 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.224 6.639 -7.787 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.481 6.872 -5.277 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.747 8.590 -5.503 1.00 0.00 H new ATOM 0 HE ARG A 21 0.124 7.465 -7.663 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.003 8.658 -4.300 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.712 9.078 -4.386 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.054 8.006 -7.762 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.880 8.703 -6.365 1.00 0.00 H new ATOM 167 N ALA A 22 7.316 7.361 -6.448 1.00 0.00 N ATOM 168 CA ALA A 22 8.383 8.094 -5.787 1.00 0.00 C ATOM 169 C ALA A 22 9.591 7.173 -5.605 1.00 0.00 C ATOM 170 O ALA A 22 10.674 7.456 -6.117 1.00 0.00 O ATOM 171 CB ALA A 22 7.871 8.654 -4.458 1.00 0.00 C ATOM 0 H ALA A 22 7.585 6.443 -6.803 1.00 0.00 H new ATOM 0 HA ALA A 22 8.702 8.940 -6.396 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.671 9.204 -3.962 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.032 9.324 -4.645 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.545 7.833 -3.819 1.00 0.00 H new ATOM 177 N LEU A 23 9.366 6.092 -4.873 1.00 0.00 N ATOM 178 CA LEU A 23 10.423 5.128 -4.617 1.00 0.00 C ATOM 179 C LEU A 23 11.645 5.857 -4.055 1.00 0.00 C ATOM 180 O LEU A 23 12.640 6.041 -4.757 1.00 0.00 O ATOM 181 CB LEU A 23 10.719 4.310 -5.875 1.00 0.00 C ATOM 182 CG LEU A 23 10.411 2.813 -5.790 1.00 0.00 C ATOM 183 CD1 LEU A 23 10.148 2.228 -7.178 1.00 0.00 C ATOM 184 CD2 LEU A 23 11.526 2.066 -5.054 1.00 0.00 C ATOM 0 H LEU A 23 8.467 5.862 -4.449 1.00 0.00 H new ATOM 0 HA LEU A 23 10.107 4.406 -3.864 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.147 4.732 -6.702 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.774 4.430 -6.123 1.00 0.00 H new ATOM 0 HG LEU A 23 9.498 2.684 -5.209 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.932 1.163 -7.089 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.296 2.735 -7.631 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.029 2.368 -7.805 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.283 1.004 -5.007 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.467 2.200 -5.587 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.623 2.461 -4.043 1.00 0.00 H new HETATM 196 N NH2 A 224 11.533 6.252 -2.796 1.00 0.00 N TER 199 NH2 A 224