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 38:sc= 0.319 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= -0.328 K(o=-0.33,f=-2.3) USER MOD Single : A 18 GLN : amide:sc=-0.00475 X(o=-0.0047,f=-0.032) USER MOD Single : A 19 HIS : no HD1:sc= -0.17 X(o=-0.17,f=0.026) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 3.951 -1.002 6.147 1.00 0.00 N ATOM 2 CA LEU A 11 2.882 -1.932 5.830 1.00 0.00 C ATOM 3 C LEU A 11 3.282 -2.767 4.612 1.00 0.00 C ATOM 4 O LEU A 11 4.283 -2.477 3.958 1.00 0.00 O ATOM 5 CB LEU A 11 1.556 -1.188 5.657 1.00 0.00 C ATOM 6 CG LEU A 11 1.573 -0.007 4.684 1.00 0.00 C ATOM 7 CD1 LEU A 11 1.839 1.307 5.421 1.00 0.00 C ATOM 8 CD2 LEU A 11 2.576 -0.243 3.552 1.00 0.00 C ATOM 0 HA LEU A 11 2.725 -2.626 6.656 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.803 -1.901 5.320 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.236 -0.824 6.633 1.00 0.00 H new ATOM 0 HG LEU A 11 0.586 0.074 4.228 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.846 2.130 4.706 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.056 1.475 6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.805 1.254 5.922 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.568 0.611 2.875 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.575 -0.365 3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.300 -1.144 3.003 1.00 0.00 H new ATOM 20 N SER A 12 2.480 -3.787 4.344 1.00 0.00 N ATOM 21 CA SER A 12 2.738 -4.666 3.216 1.00 0.00 C ATOM 22 C SER A 12 3.139 -3.841 1.991 1.00 0.00 C ATOM 23 O SER A 12 2.322 -3.105 1.441 1.00 0.00 O ATOM 24 CB SER A 12 1.515 -5.528 2.898 1.00 0.00 C ATOM 25 OG SER A 12 0.341 -4.742 2.715 1.00 0.00 O ATOM 0 H SER A 12 1.651 -4.024 4.889 1.00 0.00 H new ATOM 0 HA SER A 12 3.559 -5.332 3.482 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.706 -6.110 1.996 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.352 -6.239 3.708 1.00 0.00 H new ATOM 0 HG SER A 12 0.572 -3.913 2.246 1.00 0.00 H new ATOM 31 N GLY A 13 4.396 -3.993 1.601 1.00 0.00 N ATOM 32 CA GLY A 13 4.915 -3.271 0.452 1.00 0.00 C ATOM 33 C GLY A 13 5.164 -4.219 -0.724 1.00 0.00 C ATOM 34 O GLY A 13 6.307 -4.573 -1.008 1.00 0.00 O ATOM 0 H GLY A 13 5.070 -4.605 2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.209 -2.496 0.156 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.844 -2.769 0.722 1.00 0.00 H new ATOM 38 N ALA A 14 4.074 -4.601 -1.375 1.00 0.00 N ATOM 39 CA ALA A 14 4.161 -5.500 -2.513 1.00 0.00 C ATOM 40 C ALA A 14 3.691 -4.768 -3.772 1.00 0.00 C ATOM 41 O ALA A 14 4.341 -4.840 -4.814 1.00 0.00 O ATOM 42 CB ALA A 14 3.341 -6.760 -2.232 1.00 0.00 C ATOM 0 H ALA A 14 3.128 -4.305 -1.136 1.00 0.00 H new ATOM 0 HA ALA A 14 5.192 -5.812 -2.678 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.406 -7.434 -3.086 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.732 -7.258 -1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.299 -6.486 -2.065 1.00 0.00 H new ATOM 48 N GLN A 15 2.567 -4.080 -3.634 1.00 0.00 N ATOM 49 CA GLN A 15 2.003 -3.336 -4.748 1.00 0.00 C ATOM 50 C GLN A 15 2.390 -1.859 -4.649 1.00 0.00 C ATOM 51 O GLN A 15 2.103 -1.077 -5.553 1.00 0.00 O ATOM 52 CB GLN A 15 0.484 -3.503 -4.805 1.00 0.00 C ATOM 53 CG GLN A 15 0.020 -3.815 -6.229 1.00 0.00 C ATOM 54 CD GLN A 15 -1.500 -3.684 -6.353 1.00 0.00 C ATOM 55 OE1 GLN A 15 -2.242 -4.646 -6.244 1.00 0.00 O ATOM 56 NE2 GLN A 15 -1.919 -2.444 -6.584 1.00 0.00 N ATOM 0 H GLN A 15 2.032 -4.022 -2.768 1.00 0.00 H new ATOM 0 HA GLN A 15 2.414 -3.738 -5.674 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.177 -4.306 -4.135 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.001 -2.592 -4.453 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.505 -3.136 -6.930 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.325 -4.826 -6.501 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.243 -1.684 -6.664 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.916 -2.252 -6.681 1.00 0.00 H new ATOM 65 N TYR A 16 3.034 -1.522 -3.541 1.00 0.00 N ATOM 66 CA TYR A 16 3.462 -0.153 -3.312 1.00 0.00 C ATOM 67 C TYR A 16 4.775 0.141 -4.041 1.00 0.00 C ATOM 68 O TYR A 16 5.200 1.292 -4.121 1.00 0.00 O ATOM 69 CB TYR A 16 3.691 -0.029 -1.804 1.00 0.00 C ATOM 70 CG TYR A 16 3.765 1.414 -1.302 1.00 0.00 C ATOM 71 CD1 TYR A 16 2.770 2.311 -1.632 1.00 0.00 C ATOM 72 CD2 TYR A 16 4.828 1.819 -0.520 1.00 0.00 C ATOM 73 CE1 TYR A 16 2.839 3.670 -1.159 1.00 0.00 C ATOM 74 CE2 TYR A 16 4.897 3.177 -0.047 1.00 0.00 C ATOM 75 CZ TYR A 16 3.899 4.036 -0.390 1.00 0.00 C ATOM 76 OH TYR A 16 3.965 5.319 0.056 1.00 0.00 O ATOM 0 H TYR A 16 3.270 -2.174 -2.792 1.00 0.00 H new ATOM 0 HA TYR A 16 2.714 0.549 -3.681 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.885 -0.544 -1.281 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.618 -0.541 -1.544 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.939 1.994 -2.245 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.608 1.117 -0.263 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.066 4.382 -1.409 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.723 3.507 0.566 1.00 0.00 H new ATOM 0 HH TYR A 16 4.775 5.437 0.594 1.00 0.00 H new ATOM 86 N GLN A 17 5.380 -0.921 -4.553 1.00 0.00 N ATOM 87 CA GLN A 17 6.636 -0.791 -5.273 1.00 0.00 C ATOM 88 C GLN A 17 6.444 -1.163 -6.745 1.00 0.00 C ATOM 89 O GLN A 17 7.364 -1.667 -7.386 1.00 0.00 O ATOM 90 CB GLN A 17 7.727 -1.649 -4.629 1.00 0.00 C ATOM 91 CG GLN A 17 9.020 -0.849 -4.454 1.00 0.00 C ATOM 92 CD GLN A 17 9.824 -0.813 -5.755 1.00 0.00 C ATOM 93 OE1 GLN A 17 9.841 -1.756 -6.531 1.00 0.00 O ATOM 94 NE2 GLN A 17 10.486 0.324 -5.952 1.00 0.00 N ATOM 0 H GLN A 17 5.024 -1.874 -4.484 1.00 0.00 H new ATOM 0 HA GLN A 17 6.958 0.249 -5.220 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.385 -2.011 -3.660 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.918 -2.526 -5.248 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.783 0.168 -4.141 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.623 -1.294 -3.662 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.429 1.074 -5.263 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.051 0.446 -6.792 1.00 0.00 H new ATOM 103 N GLN A 18 5.243 -0.897 -7.238 1.00 0.00 N ATOM 104 CA GLN A 18 4.919 -1.197 -8.622 1.00 0.00 C ATOM 105 C GLN A 18 4.299 0.026 -9.299 1.00 0.00 C ATOM 106 O GLN A 18 3.859 -0.050 -10.445 1.00 0.00 O ATOM 107 CB GLN A 18 3.989 -2.407 -8.718 1.00 0.00 C ATOM 108 CG GLN A 18 4.677 -3.573 -9.432 1.00 0.00 C ATOM 109 CD GLN A 18 4.110 -4.915 -8.964 1.00 0.00 C ATOM 110 OE1 GLN A 18 2.913 -5.092 -8.808 1.00 0.00 O ATOM 111 NE2 GLN A 18 5.033 -5.847 -8.749 1.00 0.00 N ATOM 0 H GLN A 18 4.483 -0.477 -6.703 1.00 0.00 H new ATOM 0 HA GLN A 18 5.842 -1.448 -9.144 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.685 -2.717 -7.718 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.082 -2.131 -9.256 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.544 -3.474 -10.509 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.749 -3.540 -9.239 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.019 -5.633 -8.899 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.755 -6.777 -8.434 1.00 0.00 H new ATOM 120 N HIS A 19 4.283 1.126 -8.560 1.00 0.00 N ATOM 121 CA HIS A 19 3.722 2.365 -9.076 1.00 0.00 C ATOM 122 C HIS A 19 4.837 3.398 -9.252 1.00 0.00 C ATOM 123 O HIS A 19 4.636 4.430 -9.891 1.00 0.00 O ATOM 124 CB HIS A 19 2.589 2.863 -8.176 1.00 0.00 C ATOM 125 CG HIS A 19 1.285 2.128 -8.367 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.350 2.494 -9.320 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.770 1.044 -7.719 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.678 1.661 -9.239 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.416 0.764 -8.245 1.00 0.00 N ATOM 0 H HIS A 19 4.649 1.186 -7.610 1.00 0.00 H new ATOM 0 HA HIS A 19 3.279 2.189 -10.056 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.898 2.769 -7.135 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.427 3.924 -8.366 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.247 0.505 -6.914 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.567 1.688 -9.852 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.030 0.004 -7.954 1.00 0.00 H new ATOM 137 N GLY A 20 5.987 3.084 -8.675 1.00 0.00 N ATOM 138 CA GLY A 20 7.134 3.973 -8.761 1.00 0.00 C ATOM 139 C GLY A 20 6.703 5.437 -8.664 1.00 0.00 C ATOM 140 O GLY A 20 7.204 6.286 -9.398 1.00 0.00 O ATOM 0 H GLY A 20 6.150 2.227 -8.146 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.837 3.744 -7.960 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.658 3.806 -9.702 1.00 0.00 H new ATOM 144 N ARG A 21 5.776 5.688 -7.751 1.00 0.00 N ATOM 145 CA ARG A 21 5.270 7.035 -7.547 1.00 0.00 C ATOM 146 C ARG A 21 6.250 7.846 -6.697 1.00 0.00 C ATOM 147 O ARG A 21 6.021 9.026 -6.435 1.00 0.00 O ATOM 148 CB ARG A 21 3.905 7.013 -6.859 1.00 0.00 C ATOM 149 CG ARG A 21 3.074 8.236 -7.249 1.00 0.00 C ATOM 150 CD ARG A 21 2.253 8.744 -6.062 1.00 0.00 C ATOM 151 NE ARG A 21 1.278 9.759 -6.518 1.00 0.00 N ATOM 152 CZ ARG A 21 0.333 10.311 -5.727 1.00 0.00 C ATOM 153 NH1 ARG A 21 0.228 9.948 -4.431 1.00 0.00 N ATOM 154 NH2 ARG A 21 -0.487 11.209 -6.241 1.00 0.00 N ATOM 0 H ARG A 21 5.362 4.981 -7.144 1.00 0.00 H new ATOM 0 HA ARG A 21 5.161 7.500 -8.527 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.370 6.103 -7.133 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.039 6.990 -5.778 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.732 9.028 -7.606 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.408 7.980 -8.073 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.730 7.913 -5.589 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.914 9.175 -5.310 1.00 0.00 H new ATOM 0 HE ARG A 21 1.322 10.061 -7.491 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.865 9.252 -4.043 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.488 10.369 -3.840 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.401 11.476 -7.222 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.207 11.636 -5.657 1.00 0.00 H new ATOM 167 N ALA A 22 7.321 7.182 -6.289 1.00 0.00 N ATOM 168 CA ALA A 22 8.337 7.827 -5.475 1.00 0.00 C ATOM 169 C ALA A 22 9.452 6.825 -5.168 1.00 0.00 C ATOM 170 O ALA A 22 10.616 7.070 -5.482 1.00 0.00 O ATOM 171 CB ALA A 22 7.692 8.389 -4.205 1.00 0.00 C ATOM 0 H ALA A 22 7.507 6.203 -6.507 1.00 0.00 H new ATOM 0 HA ALA A 22 8.785 8.663 -6.012 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.454 8.873 -3.594 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.928 9.117 -4.477 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.235 7.577 -3.639 1.00 0.00 H new ATOM 177 N LEU A 23 9.056 5.718 -4.557 1.00 0.00 N ATOM 178 CA LEU A 23 10.007 4.677 -4.204 1.00 0.00 C ATOM 179 C LEU A 23 10.095 3.664 -5.347 1.00 0.00 C ATOM 180 O LEU A 23 9.079 3.300 -5.939 1.00 0.00 O ATOM 181 CB LEU A 23 9.643 4.053 -2.856 1.00 0.00 C ATOM 182 CG LEU A 23 10.339 2.734 -2.517 1.00 0.00 C ATOM 183 CD1 LEU A 23 11.611 2.977 -1.702 1.00 0.00 C ATOM 184 CD2 LEU A 23 9.381 1.773 -1.810 1.00 0.00 C ATOM 0 H LEU A 23 8.090 5.519 -4.297 1.00 0.00 H new ATOM 0 HA LEU A 23 11.003 5.100 -4.074 1.00 0.00 H new ATOM 0 HB2 LEU A 23 9.872 4.774 -2.071 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.566 3.889 -2.833 1.00 0.00 H new ATOM 0 HG LEU A 23 10.641 2.259 -3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.086 2.022 -1.475 1.00 0.00 H new ATOM 0 HD12 LEU A 23 12.299 3.596 -2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.356 3.486 -0.772 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.902 0.843 -1.581 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.026 2.228 -0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.532 1.562 -2.460 1.00 0.00 H new HETATM 196 N NH2 A 224 11.318 3.236 -5.624 1.00 0.00 N TER 199 NH2 A 224