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= -0.033 X(o=-0.033,f=-0.31) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -8.18! C(o=-8.2!,f=-14!) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.313 X(o=-0.31,f=0.071) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 -2.272 -11.056 1.600 1.00 0.00 N ATOM 2 CA LEU A 11 -1.658 -10.475 0.419 1.00 0.00 C ATOM 3 C LEU A 11 -0.240 -10.015 0.761 1.00 0.00 C ATOM 4 O LEU A 11 0.033 -9.620 1.893 1.00 0.00 O ATOM 5 CB LEU A 11 -2.543 -9.366 -0.155 1.00 0.00 C ATOM 6 CG LEU A 11 -3.351 -9.730 -1.402 1.00 0.00 C ATOM 7 CD1 LEU A 11 -4.656 -10.433 -1.023 1.00 0.00 C ATOM 8 CD2 LEU A 11 -3.596 -8.499 -2.276 1.00 0.00 C ATOM 0 HA LEU A 11 -1.570 -11.221 -0.371 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.237 -9.044 0.622 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.911 -8.511 -0.393 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.766 -10.433 -1.995 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.212 -10.681 -1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.431 -11.347 -0.473 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.257 -9.773 -0.398 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.172 -8.786 -3.155 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.150 -7.753 -1.707 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.640 -8.079 -2.590 1.00 0.00 H new ATOM 20 N SER A 12 0.627 -10.082 -0.240 1.00 0.00 N ATOM 21 CA SER A 12 2.011 -9.678 -0.060 1.00 0.00 C ATOM 22 C SER A 12 2.107 -8.151 -0.007 1.00 0.00 C ATOM 23 O SER A 12 1.447 -7.457 -0.779 1.00 0.00 O ATOM 24 CB SER A 12 2.896 -10.227 -1.180 1.00 0.00 C ATOM 25 OG SER A 12 4.092 -10.814 -0.675 1.00 0.00 O ATOM 0 H SER A 12 0.397 -10.410 -1.178 1.00 0.00 H new ATOM 0 HA SER A 12 2.368 -10.092 0.883 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.340 -10.971 -1.750 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.150 -9.422 -1.869 1.00 0.00 H new ATOM 0 HG SER A 12 4.629 -11.154 -1.420 1.00 0.00 H new ATOM 31 N GLY A 13 2.935 -7.674 0.910 1.00 0.00 N ATOM 32 CA GLY A 13 3.127 -6.242 1.074 1.00 0.00 C ATOM 33 C GLY A 13 4.203 -5.721 0.119 1.00 0.00 C ATOM 34 O GLY A 13 5.294 -5.354 0.550 1.00 0.00 O ATOM 0 H GLY A 13 3.481 -8.253 1.548 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.187 -5.722 0.888 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.413 -6.025 2.103 1.00 0.00 H new ATOM 38 N ALA A 14 3.856 -5.705 -1.160 1.00 0.00 N ATOM 39 CA ALA A 14 4.780 -5.235 -2.179 1.00 0.00 C ATOM 40 C ALA A 14 3.985 -4.687 -3.366 1.00 0.00 C ATOM 41 O ALA A 14 4.184 -5.116 -4.502 1.00 0.00 O ATOM 42 CB ALA A 14 5.719 -6.373 -2.582 1.00 0.00 C ATOM 0 H ALA A 14 2.949 -6.009 -1.514 1.00 0.00 H new ATOM 0 HA ALA A 14 5.398 -4.425 -1.793 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.412 -6.020 -3.346 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.281 -6.707 -1.710 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.135 -7.204 -2.978 1.00 0.00 H new ATOM 48 N GLN A 15 3.102 -3.747 -3.063 1.00 0.00 N ATOM 49 CA GLN A 15 2.277 -3.135 -4.091 1.00 0.00 C ATOM 50 C GLN A 15 2.576 -1.638 -4.190 1.00 0.00 C ATOM 51 O GLN A 15 2.060 -0.956 -5.075 1.00 0.00 O ATOM 52 CB GLN A 15 0.792 -3.382 -3.819 1.00 0.00 C ATOM 53 CG GLN A 15 0.399 -4.818 -4.173 1.00 0.00 C ATOM 54 CD GLN A 15 -0.011 -4.928 -5.643 1.00 0.00 C ATOM 55 OE1 GLN A 15 -0.793 -4.146 -6.156 1.00 0.00 O ATOM 56 NE2 GLN A 15 0.560 -5.940 -6.289 1.00 0.00 N ATOM 0 H GLN A 15 2.940 -3.394 -2.120 1.00 0.00 H new ATOM 0 HA GLN A 15 2.519 -3.597 -5.048 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.575 -3.191 -2.768 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.191 -2.683 -4.401 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.236 -5.487 -3.974 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.425 -5.141 -3.537 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.207 -6.558 -5.799 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.351 -6.098 -7.275 1.00 0.00 H new ATOM 65 N TYR A 16 3.409 -1.172 -3.272 1.00 0.00 N ATOM 66 CA TYR A 16 3.782 0.233 -3.245 1.00 0.00 C ATOM 67 C TYR A 16 4.954 0.506 -4.191 1.00 0.00 C ATOM 68 O TYR A 16 5.083 1.608 -4.722 1.00 0.00 O ATOM 69 CB TYR A 16 4.221 0.524 -1.809 1.00 0.00 C ATOM 70 CG TYR A 16 5.589 -0.057 -1.447 1.00 0.00 C ATOM 71 CD1 TYR A 16 6.742 0.596 -1.834 1.00 0.00 C ATOM 72 CD2 TYR A 16 5.671 -1.235 -0.733 1.00 0.00 C ATOM 73 CE1 TYR A 16 8.029 0.048 -1.492 1.00 0.00 C ATOM 74 CE2 TYR A 16 6.957 -1.783 -0.391 1.00 0.00 C ATOM 75 CZ TYR A 16 8.073 -1.114 -0.788 1.00 0.00 C ATOM 76 OH TYR A 16 9.289 -1.631 -0.465 1.00 0.00 O ATOM 0 H TYR A 16 3.836 -1.741 -2.541 1.00 0.00 H new ATOM 0 HA TYR A 16 2.948 0.859 -3.562 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.245 1.603 -1.659 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.474 0.123 -1.123 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.679 1.518 -2.393 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.769 -1.746 -0.431 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.939 0.549 -1.788 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.034 -2.704 0.168 1.00 0.00 H new ATOM 0 HH TYR A 16 9.167 -2.463 0.039 1.00 0.00 H new ATOM 86 N GLN A 17 5.778 -0.516 -4.371 1.00 0.00 N ATOM 87 CA GLN A 17 6.934 -0.400 -5.243 1.00 0.00 C ATOM 88 C GLN A 17 6.585 -0.878 -6.654 1.00 0.00 C ATOM 89 O GLN A 17 7.424 -1.458 -7.340 1.00 0.00 O ATOM 90 CB GLN A 17 8.126 -1.177 -4.679 1.00 0.00 C ATOM 91 CG GLN A 17 9.429 -0.750 -5.357 1.00 0.00 C ATOM 92 CD GLN A 17 9.690 0.744 -5.153 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.279 1.168 -4.172 1.00 0.00 O ATOM 94 NE2 GLN A 17 9.221 1.514 -6.130 1.00 0.00 N ATOM 0 H GLN A 17 5.668 -1.428 -3.928 1.00 0.00 H new ATOM 0 HA GLN A 17 7.220 0.650 -5.297 1.00 0.00 H new ATOM 0 HB2 GLN A 17 8.199 -1.009 -3.605 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.970 -2.246 -4.824 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.260 -1.327 -4.951 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.378 -0.972 -6.423 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.737 1.093 -6.923 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.345 2.525 -6.086 1.00 0.00 H new ATOM 103 N GLN A 18 5.347 -0.616 -7.043 1.00 0.00 N ATOM 104 CA GLN A 18 4.878 -1.012 -8.360 1.00 0.00 C ATOM 105 C GLN A 18 4.204 0.170 -9.061 1.00 0.00 C ATOM 106 O GLN A 18 3.648 0.017 -10.147 1.00 0.00 O ATOM 107 CB GLN A 18 3.928 -2.207 -8.266 1.00 0.00 C ATOM 108 CG GLN A 18 4.463 -3.398 -9.064 1.00 0.00 C ATOM 109 CD GLN A 18 3.339 -4.096 -9.832 1.00 0.00 C ATOM 110 OE1 GLN A 18 2.740 -5.054 -9.373 1.00 0.00 O ATOM 111 NE2 GLN A 18 3.086 -3.561 -11.023 1.00 0.00 N ATOM 0 H GLN A 18 4.654 -0.135 -6.470 1.00 0.00 H new ATOM 0 HA GLN A 18 5.739 -1.319 -8.954 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.800 -2.493 -7.222 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.945 -1.925 -8.642 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.228 -3.058 -9.762 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.941 -4.107 -8.388 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.626 -2.758 -11.347 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.352 -3.953 -11.613 1.00 0.00 H new ATOM 120 N HIS A 19 4.278 1.322 -8.411 1.00 0.00 N ATOM 121 CA HIS A 19 3.682 2.529 -8.959 1.00 0.00 C ATOM 122 C HIS A 19 4.785 3.524 -9.327 1.00 0.00 C ATOM 123 O HIS A 19 4.536 4.496 -10.038 1.00 0.00 O ATOM 124 CB HIS A 19 2.654 3.116 -7.989 1.00 0.00 C ATOM 125 CG HIS A 19 1.398 2.290 -7.851 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.301 2.450 -8.680 1.00 0.00 N ATOM 127 CD2 HIS A 19 1.076 1.297 -6.974 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.633 1.587 -8.309 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.150 0.873 -7.251 1.00 0.00 N ATOM 0 H HIS A 19 4.741 1.445 -7.511 1.00 0.00 H new ATOM 0 HA HIS A 19 3.138 2.288 -9.872 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.116 3.223 -7.007 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.383 4.117 -8.325 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.712 0.919 -6.187 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.605 1.469 -8.764 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.649 0.135 -6.755 1.00 0.00 H new ATOM 137 N GLY A 20 5.980 3.245 -8.829 1.00 0.00 N ATOM 138 CA GLY A 20 7.122 4.102 -9.097 1.00 0.00 C ATOM 139 C GLY A 20 6.710 5.575 -9.110 1.00 0.00 C ATOM 140 O GLY A 20 7.267 6.373 -9.863 1.00 0.00 O ATOM 0 H GLY A 20 6.182 2.437 -8.241 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.888 3.941 -8.338 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.564 3.836 -10.057 1.00 0.00 H new ATOM 144 N ARG A 21 5.737 5.892 -8.270 1.00 0.00 N ATOM 145 CA ARG A 21 5.243 7.255 -8.175 1.00 0.00 C ATOM 146 C ARG A 21 6.189 8.104 -7.323 1.00 0.00 C ATOM 147 O ARG A 21 5.949 9.294 -7.119 1.00 0.00 O ATOM 148 CB ARG A 21 3.842 7.293 -7.561 1.00 0.00 C ATOM 149 CG ARG A 21 2.784 7.587 -8.625 1.00 0.00 C ATOM 150 CD ARG A 21 2.604 9.093 -8.819 1.00 0.00 C ATOM 151 NE ARG A 21 1.353 9.542 -8.166 1.00 0.00 N ATOM 152 CZ ARG A 21 0.136 9.489 -8.747 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.005 9.006 -9.999 1.00 0.00 N ATOM 154 NH2 ARG A 21 -0.915 9.916 -8.071 1.00 0.00 N ATOM 0 H ARG A 21 5.277 5.228 -7.648 1.00 0.00 H new ATOM 0 HA ARG A 21 5.195 7.661 -9.185 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.625 6.338 -7.082 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.803 8.056 -6.784 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.076 7.128 -9.569 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.835 7.139 -8.332 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.456 9.627 -8.397 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.574 9.330 -9.883 1.00 0.00 H new ATOM 0 HE ARG A 21 1.415 9.914 -7.218 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.812 8.677 -10.514 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.928 8.970 -10.431 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.800 10.279 -7.125 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.842 9.883 -8.495 1.00 0.00 H new ATOM 167 N ALA A 22 7.245 7.460 -6.846 1.00 0.00 N ATOM 168 CA ALA A 22 8.227 8.141 -6.021 1.00 0.00 C ATOM 169 C ALA A 22 9.479 7.269 -5.903 1.00 0.00 C ATOM 170 O ALA A 22 10.462 7.487 -6.609 1.00 0.00 O ATOM 171 CB ALA A 22 7.612 8.467 -4.659 1.00 0.00 C ATOM 0 H ALA A 22 7.441 6.474 -7.016 1.00 0.00 H new ATOM 0 HA ALA A 22 8.524 9.085 -6.478 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.349 8.978 -4.040 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.744 9.112 -4.797 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.304 7.544 -4.169 1.00 0.00 H new ATOM 177 N LEU A 23 9.403 6.299 -5.003 1.00 0.00 N ATOM 178 CA LEU A 23 10.516 5.392 -4.783 1.00 0.00 C ATOM 179 C LEU A 23 11.061 4.923 -6.133 1.00 0.00 C ATOM 180 O LEU A 23 10.294 4.625 -7.047 1.00 0.00 O ATOM 181 CB LEU A 23 10.101 4.249 -3.856 1.00 0.00 C ATOM 182 CG LEU A 23 11.028 3.977 -2.670 1.00 0.00 C ATOM 183 CD1 LEU A 23 11.050 5.165 -1.707 1.00 0.00 C ATOM 184 CD2 LEU A 23 10.647 2.674 -1.962 1.00 0.00 C ATOM 0 H LEU A 23 8.587 6.122 -4.417 1.00 0.00 H new ATOM 0 HA LEU A 23 11.330 5.906 -4.272 1.00 0.00 H new ATOM 0 HB2 LEU A 23 9.104 4.464 -3.471 1.00 0.00 H new ATOM 0 HB3 LEU A 23 10.024 3.337 -4.448 1.00 0.00 H new ATOM 0 HG LEU A 23 12.041 3.852 -3.052 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.717 4.945 -0.873 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.405 6.052 -2.231 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.044 5.346 -1.329 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.322 2.505 -1.123 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.623 2.745 -1.595 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.724 1.843 -2.663 1.00 0.00 H new HETATM 196 N NH2 A 224 12.383 4.872 -6.217 1.00 0.00 N TER 199 NH2 A 224