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= -0.0271 X(o=-0.027,f=-0.43) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.146 K(o=-0.15,f=-0.98) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.314 X(o=-0.31,f=0.067) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 2.625 -9.261 4.507 1.00 0.00 N ATOM 2 CA LEU A 11 1.491 -8.728 3.773 1.00 0.00 C ATOM 3 C LEU A 11 1.600 -7.203 3.710 1.00 0.00 C ATOM 4 O LEU A 11 0.873 -6.495 4.404 1.00 0.00 O ATOM 5 CB LEU A 11 0.177 -9.226 4.379 1.00 0.00 C ATOM 6 CG LEU A 11 -0.374 -10.533 3.807 1.00 0.00 C ATOM 7 CD1 LEU A 11 0.033 -11.726 4.674 1.00 0.00 C ATOM 8 CD2 LEU A 11 -1.890 -10.452 3.616 1.00 0.00 C ATOM 0 HA LEU A 11 1.499 -9.091 2.745 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.321 -9.354 5.452 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.577 -8.450 4.249 1.00 0.00 H new ATOM 0 HG LEU A 11 0.066 -10.687 2.822 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.372 -12.643 4.245 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.120 -11.793 4.713 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.359 -11.594 5.682 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.256 -11.394 3.208 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.368 -10.262 4.577 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.127 -9.642 2.927 1.00 0.00 H new ATOM 20 N SER A 12 2.516 -6.742 2.871 1.00 0.00 N ATOM 21 CA SER A 12 2.731 -5.314 2.708 1.00 0.00 C ATOM 22 C SER A 12 3.889 -5.065 1.739 1.00 0.00 C ATOM 23 O SER A 12 4.532 -6.008 1.281 1.00 0.00 O ATOM 24 CB SER A 12 3.013 -4.642 4.054 1.00 0.00 C ATOM 25 OG SER A 12 3.843 -5.445 4.888 1.00 0.00 O ATOM 0 H SER A 12 3.118 -7.332 2.297 1.00 0.00 H new ATOM 0 HA SER A 12 1.821 -4.877 2.297 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.493 -3.678 3.884 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.071 -4.443 4.564 1.00 0.00 H new ATOM 0 HG SER A 12 4.001 -4.981 5.737 1.00 0.00 H new ATOM 31 N GLY A 13 4.118 -3.792 1.456 1.00 0.00 N ATOM 32 CA GLY A 13 5.188 -3.407 0.550 1.00 0.00 C ATOM 33 C GLY A 13 5.282 -4.378 -0.629 1.00 0.00 C ATOM 34 O GLY A 13 6.148 -5.252 -0.651 1.00 0.00 O ATOM 0 H GLY A 13 3.581 -3.013 1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.011 -2.397 0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 13 6.136 -3.389 1.088 1.00 0.00 H new ATOM 38 N ALA A 14 4.379 -4.193 -1.580 1.00 0.00 N ATOM 39 CA ALA A 14 4.350 -5.042 -2.760 1.00 0.00 C ATOM 40 C ALA A 14 3.600 -4.321 -3.883 1.00 0.00 C ATOM 41 O ALA A 14 4.175 -4.032 -4.931 1.00 0.00 O ATOM 42 CB ALA A 14 3.714 -6.387 -2.405 1.00 0.00 C ATOM 0 H ALA A 14 3.662 -3.468 -1.558 1.00 0.00 H new ATOM 0 HA ALA A 14 5.361 -5.242 -3.114 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.692 -7.024 -3.289 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.299 -6.871 -1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.697 -6.226 -2.049 1.00 0.00 H new ATOM 48 N GLN A 15 2.329 -4.052 -3.625 1.00 0.00 N ATOM 49 CA GLN A 15 1.495 -3.371 -4.601 1.00 0.00 C ATOM 50 C GLN A 15 1.811 -1.874 -4.616 1.00 0.00 C ATOM 51 O GLN A 15 1.264 -1.129 -5.427 1.00 0.00 O ATOM 52 CB GLN A 15 0.012 -3.616 -4.320 1.00 0.00 C ATOM 53 CG GLN A 15 -0.346 -5.091 -4.509 1.00 0.00 C ATOM 54 CD GLN A 15 -1.305 -5.568 -3.416 1.00 0.00 C ATOM 55 OE1 GLN A 15 -2.122 -4.822 -2.903 1.00 0.00 O ATOM 56 NE2 GLN A 15 -1.158 -6.849 -3.090 1.00 0.00 N ATOM 0 H GLN A 15 1.856 -4.293 -2.754 1.00 0.00 H new ATOM 0 HA GLN A 15 1.716 -3.779 -5.587 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.224 -3.309 -3.301 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.594 -3.003 -4.987 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.804 -5.235 -5.488 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.562 -5.694 -4.490 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.453 -7.417 -3.560 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.750 -7.263 -2.370 1.00 0.00 H new ATOM 65 N TYR A 16 2.692 -1.479 -3.708 1.00 0.00 N ATOM 66 CA TYR A 16 3.087 -0.083 -3.608 1.00 0.00 C ATOM 67 C TYR A 16 4.461 0.144 -4.238 1.00 0.00 C ATOM 68 O TYR A 16 4.880 1.285 -4.428 1.00 0.00 O ATOM 69 CB TYR A 16 3.169 0.224 -2.111 1.00 0.00 C ATOM 70 CG TYR A 16 3.212 1.719 -1.784 1.00 0.00 C ATOM 71 CD1 TYR A 16 2.041 2.446 -1.727 1.00 0.00 C ATOM 72 CD2 TYR A 16 4.422 2.338 -1.547 1.00 0.00 C ATOM 73 CE1 TYR A 16 2.082 3.852 -1.419 1.00 0.00 C ATOM 74 CE2 TYR A 16 4.463 3.744 -1.239 1.00 0.00 C ATOM 75 CZ TYR A 16 3.291 4.432 -1.191 1.00 0.00 C ATOM 76 OH TYR A 16 3.329 5.760 -0.900 1.00 0.00 O ATOM 0 H TYR A 16 3.143 -2.100 -3.036 1.00 0.00 H new ATOM 0 HA TYR A 16 2.374 0.556 -4.129 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.309 -0.222 -1.611 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.059 -0.253 -1.701 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.094 1.961 -1.913 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.338 1.768 -1.592 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.173 4.433 -1.370 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.403 4.241 -1.050 1.00 0.00 H new ATOM 0 HH TYR A 16 4.258 6.038 -0.760 1.00 0.00 H new ATOM 86 N GLN A 17 5.126 -0.960 -4.547 1.00 0.00 N ATOM 87 CA GLN A 17 6.445 -0.895 -5.153 1.00 0.00 C ATOM 88 C GLN A 17 6.369 -1.280 -6.632 1.00 0.00 C ATOM 89 O GLN A 17 7.335 -1.796 -7.193 1.00 0.00 O ATOM 90 CB GLN A 17 7.437 -1.787 -4.404 1.00 0.00 C ATOM 91 CG GLN A 17 8.583 -0.961 -3.818 1.00 0.00 C ATOM 92 CD GLN A 17 8.133 -0.211 -2.562 1.00 0.00 C ATOM 93 OE1 GLN A 17 7.301 -0.672 -1.797 1.00 0.00 O ATOM 94 NE2 GLN A 17 8.726 0.967 -2.393 1.00 0.00 N ATOM 0 H GLN A 17 4.776 -1.905 -4.389 1.00 0.00 H new ATOM 0 HA GLN A 17 6.806 0.131 -5.083 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.921 -2.319 -3.604 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.837 -2.541 -5.082 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.420 -1.615 -3.575 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.941 -0.249 -4.562 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.414 1.294 -3.071 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.493 1.544 -1.585 1.00 0.00 H new ATOM 103 N GLN A 18 5.213 -1.014 -7.221 1.00 0.00 N ATOM 104 CA GLN A 18 4.998 -1.326 -8.624 1.00 0.00 C ATOM 105 C GLN A 18 4.442 -0.105 -9.360 1.00 0.00 C ATOM 106 O GLN A 18 4.101 -0.189 -10.539 1.00 0.00 O ATOM 107 CB GLN A 18 4.070 -2.531 -8.782 1.00 0.00 C ATOM 108 CG GLN A 18 4.706 -3.600 -9.673 1.00 0.00 C ATOM 109 CD GLN A 18 3.745 -4.030 -10.784 1.00 0.00 C ATOM 110 OE1 GLN A 18 2.836 -4.818 -10.582 1.00 0.00 O ATOM 111 NE2 GLN A 18 3.997 -3.471 -11.963 1.00 0.00 N ATOM 0 H GLN A 18 4.415 -0.586 -6.752 1.00 0.00 H new ATOM 0 HA GLN A 18 5.958 -1.588 -9.069 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.848 -2.954 -7.802 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.122 -2.210 -9.213 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.625 -3.213 -10.112 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.981 -4.465 -9.070 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.775 -2.819 -12.062 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.412 -3.694 -12.769 1.00 0.00 H new ATOM 120 N HIS A 19 4.369 1.001 -8.635 1.00 0.00 N ATOM 121 CA HIS A 19 3.860 2.238 -9.204 1.00 0.00 C ATOM 122 C HIS A 19 4.985 3.272 -9.274 1.00 0.00 C ATOM 123 O HIS A 19 4.846 4.302 -9.930 1.00 0.00 O ATOM 124 CB HIS A 19 2.643 2.736 -8.421 1.00 0.00 C ATOM 125 CG HIS A 19 1.409 1.885 -8.597 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.542 2.034 -9.665 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.907 0.874 -7.832 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.436 1.149 -9.538 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.208 0.432 -8.400 1.00 0.00 N ATOM 0 H HIS A 19 4.654 1.067 -7.658 1.00 0.00 H new ATOM 0 HA HIS A 19 3.515 2.059 -10.222 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.897 2.775 -7.362 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.416 3.756 -8.732 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.343 0.497 -6.919 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.267 1.018 -10.216 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.798 -0.320 -8.044 1.00 0.00 H new ATOM 137 N GLY A 20 6.074 2.961 -8.587 1.00 0.00 N ATOM 138 CA GLY A 20 7.223 3.850 -8.563 1.00 0.00 C ATOM 139 C GLY A 20 6.782 5.315 -8.517 1.00 0.00 C ATOM 140 O GLY A 20 7.336 6.156 -9.222 1.00 0.00 O ATOM 0 H GLY A 20 6.185 2.106 -8.043 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.843 3.626 -7.695 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.838 3.679 -9.447 1.00 0.00 H new ATOM 144 N ARG A 21 5.788 5.574 -7.681 1.00 0.00 N ATOM 145 CA ARG A 21 5.265 6.922 -7.533 1.00 0.00 C ATOM 146 C ARG A 21 6.066 7.689 -6.479 1.00 0.00 C ATOM 147 O ARG A 21 5.634 8.743 -6.013 1.00 0.00 O ATOM 148 CB ARG A 21 3.791 6.900 -7.128 1.00 0.00 C ATOM 149 CG ARG A 21 2.891 7.275 -8.307 1.00 0.00 C ATOM 150 CD ARG A 21 2.527 8.761 -8.267 1.00 0.00 C ATOM 151 NE ARG A 21 1.560 9.016 -7.175 1.00 0.00 N ATOM 152 CZ ARG A 21 1.270 10.243 -6.693 1.00 0.00 C ATOM 153 NH1 ARG A 21 1.869 11.340 -7.203 1.00 0.00 N ATOM 154 NH2 ARG A 21 0.391 10.354 -5.715 1.00 0.00 N ATOM 0 H ARG A 21 5.330 4.873 -7.098 1.00 0.00 H new ATOM 0 HA ARG A 21 5.356 7.421 -8.498 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.525 5.907 -6.765 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.626 7.595 -6.305 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.399 7.046 -9.244 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.982 6.673 -8.282 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.425 9.360 -8.116 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.098 9.065 -9.222 1.00 0.00 H new ATOM 0 HE ARG A 21 1.083 8.215 -6.761 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.547 11.246 -7.959 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.643 12.263 -6.832 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.057 9.520 -5.335 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.160 11.274 -5.339 1.00 0.00 H new ATOM 167 N ALA A 22 7.217 7.131 -6.134 1.00 0.00 N ATOM 168 CA ALA A 22 8.081 7.750 -5.144 1.00 0.00 C ATOM 169 C ALA A 22 9.419 7.009 -5.107 1.00 0.00 C ATOM 170 O ALA A 22 10.431 7.525 -5.577 1.00 0.00 O ATOM 171 CB ALA A 22 7.379 7.754 -3.784 1.00 0.00 C ATOM 0 H ALA A 22 7.571 6.257 -6.523 1.00 0.00 H new ATOM 0 HA ALA A 22 8.286 8.788 -5.408 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.027 8.219 -3.041 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.449 8.317 -3.856 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.160 6.729 -3.484 1.00 0.00 H new ATOM 177 N LEU A 23 9.380 5.811 -4.543 1.00 0.00 N ATOM 178 CA LEU A 23 10.576 4.993 -4.438 1.00 0.00 C ATOM 179 C LEU A 23 11.683 5.801 -3.757 1.00 0.00 C ATOM 180 O LEU A 23 12.557 6.350 -4.426 1.00 0.00 O ATOM 181 CB LEU A 23 10.972 4.444 -5.811 1.00 0.00 C ATOM 182 CG LEU A 23 10.193 3.219 -6.293 1.00 0.00 C ATOM 183 CD1 LEU A 23 10.202 3.129 -7.821 1.00 0.00 C ATOM 184 CD2 LEU A 23 10.723 1.941 -5.640 1.00 0.00 C ATOM 0 H LEU A 23 8.538 5.387 -4.154 1.00 0.00 H new ATOM 0 HA LEU A 23 10.387 4.120 -3.813 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.852 5.239 -6.547 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.032 4.190 -5.787 1.00 0.00 H new ATOM 0 HG LEU A 23 9.154 3.332 -5.984 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.641 2.249 -8.137 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.741 4.023 -8.241 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.230 3.050 -8.175 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.152 1.085 -6.000 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.774 1.810 -5.897 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.621 2.016 -4.557 1.00 0.00 H new HETATM 196 N NH2 A 224 11.609 5.849 -2.436 1.00 0.00 N TER 199 NH2 A 224