USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 75 hydrogens (0 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 1 LEU N :NH3+ -149:sc= -0.754 (180deg=-1.27!) USER MOD Single : A 6 THR OG1 : rot -9:sc= 0.0842! USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.574 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.412 5.026 3.558 1.00 0.00 N ATOM 2 CA LEU A 1 0.062 4.900 3.403 1.00 0.00 C ATOM 3 C LEU A 1 0.435 4.406 2.004 1.00 0.00 C ATOM 4 O LEU A 1 0.784 5.202 1.132 1.00 0.00 O ATOM 5 CB LEU A 1 0.587 3.933 4.472 1.00 0.00 C ATOM 6 CG LEU A 1 1.371 4.591 5.609 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.443 5.405 6.496 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.105 3.538 6.426 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.627 5.797 4.223 1.00 0.00 H new ATOM 0 H2 LEU A 1 -1.842 5.236 2.634 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.800 4.134 3.925 1.00 0.00 H new ATOM 0 HA LEU A 1 0.519 5.881 3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.258 3.393 4.899 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.227 3.194 3.990 1.00 0.00 H new ATOM 0 HG LEU A 1 2.108 5.266 5.175 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.018 5.865 7.299 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -0.038 6.182 5.903 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.318 4.752 6.923 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.658 4.022 7.231 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.384 2.839 6.850 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.799 2.997 5.783 1.00 0.00 H new ATOM 22 N GLU A 2 0.367 3.093 1.797 1.00 0.00 N ATOM 23 CA GLU A 2 0.706 2.506 0.504 1.00 0.00 C ATOM 24 C GLU A 2 0.179 1.081 0.388 1.00 0.00 C ATOM 25 O GLU A 2 0.243 0.306 1.338 1.00 0.00 O ATOM 26 CB GLU A 2 2.232 2.489 0.289 1.00 0.00 C ATOM 27 CG GLU A 2 3.052 2.883 1.509 1.00 0.00 C ATOM 28 CD GLU A 2 3.372 4.364 1.546 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.283 5.018 0.486 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.712 4.871 2.636 1.00 0.00 O ATOM 0 H GLU A 2 0.081 2.418 2.506 1.00 0.00 H new ATOM 0 HA GLU A 2 0.236 3.126 -0.260 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.530 1.488 -0.024 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.477 3.165 -0.530 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.506 2.611 2.412 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.982 2.314 1.516 1.00 0.00 H new ATOM 37 N ASP A 3 -0.301 0.719 -0.795 1.00 0.00 N ATOM 38 CA ASP A 3 -0.773 -0.638 -1.016 1.00 0.00 C ATOM 39 C ASP A 3 0.436 -1.552 -1.000 1.00 0.00 C ATOM 40 O ASP A 3 0.391 -2.659 -0.467 1.00 0.00 O ATOM 41 CB ASP A 3 -1.532 -0.747 -2.340 1.00 0.00 C ATOM 42 CG ASP A 3 -1.880 -2.178 -2.701 1.00 0.00 C ATOM 43 OD1 ASP A 3 -0.975 -2.913 -3.149 1.00 0.00 O ATOM 44 OD2 ASP A 3 -3.058 -2.561 -2.541 1.00 0.00 O ATOM 0 H ASP A 3 -0.373 1.337 -1.604 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.472 -0.927 -0.231 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.448 -0.160 -2.278 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.928 -0.313 -3.137 1.00 0.00 H new ATOM 49 N GLY A 4 1.542 -1.040 -1.531 1.00 0.00 N ATOM 50 CA GLY A 4 2.775 -1.786 -1.503 1.00 0.00 C ATOM 51 C GLY A 4 3.188 -2.009 -0.071 1.00 0.00 C ATOM 52 O GLY A 4 3.793 -3.026 0.268 1.00 0.00 O ATOM 0 H GLY A 4 1.601 -0.125 -1.977 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.647 -2.742 -2.010 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.554 -1.243 -2.038 1.00 0.00 H new ATOM 56 N ARG A 5 2.811 -1.053 0.779 1.00 0.00 N ATOM 57 CA ARG A 5 3.092 -1.140 2.194 1.00 0.00 C ATOM 58 C ARG A 5 2.415 -2.393 2.734 1.00 0.00 C ATOM 59 O ARG A 5 2.969 -3.113 3.563 1.00 0.00 O ATOM 60 CB ARG A 5 2.627 0.139 2.911 1.00 0.00 C ATOM 61 CG ARG A 5 2.074 -0.074 4.311 1.00 0.00 C ATOM 62 CD ARG A 5 3.126 0.203 5.374 1.00 0.00 C ATOM 63 NE ARG A 5 2.928 -0.619 6.566 1.00 0.00 N ATOM 64 CZ ARG A 5 3.476 -0.352 7.748 1.00 0.00 C ATOM 65 NH1 ARG A 5 4.256 0.710 7.902 1.00 0.00 N ATOM 66 NH2 ARG A 5 3.245 -1.151 8.781 1.00 0.00 N ATOM 0 H ARG A 5 2.309 -0.210 0.501 1.00 0.00 H new ATOM 0 HA ARG A 5 4.164 -1.219 2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.468 0.830 2.970 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.861 0.620 2.303 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.216 0.580 4.468 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.716 -1.099 4.410 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.117 0.012 4.962 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.094 1.257 5.651 1.00 0.00 H new ATOM 0 HE ARG A 5 2.335 -1.445 6.487 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.439 1.328 7.111 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.673 0.909 8.811 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.647 -1.970 8.669 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.665 -0.947 9.688 1.00 0.00 H new ATOM 80 N THR A 6 1.224 -2.649 2.201 1.00 0.00 N ATOM 81 CA THR A 6 0.432 -3.818 2.547 1.00 0.00 C ATOM 82 C THR A 6 -0.819 -3.845 1.675 1.00 0.00 C ATOM 83 O THR A 6 -1.729 -3.040 1.863 1.00 0.00 O ATOM 84 CB THR A 6 0.047 -3.820 4.032 1.00 0.00 C ATOM 85 OG1 THR A 6 1.196 -3.782 4.857 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.758 -5.037 4.435 1.00 0.00 C ATOM 0 H THR A 6 0.780 -2.043 1.511 1.00 0.00 H new ATOM 0 HA THR A 6 1.031 -4.711 2.367 1.00 0.00 H new ATOM 0 HB THR A 6 -0.564 -2.928 4.169 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.997 -3.914 4.308 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.999 -4.979 5.496 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.680 -5.072 3.855 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.175 -5.938 4.244 1.00 0.00 H new ATOM 94 N LEU A 7 -0.835 -4.754 0.698 1.00 0.00 N ATOM 95 CA LEU A 7 -1.954 -4.881 -0.246 1.00 0.00 C ATOM 96 C LEU A 7 -3.291 -4.492 0.371 1.00 0.00 C ATOM 97 O LEU A 7 -3.681 -5.011 1.417 1.00 0.00 O ATOM 98 CB LEU A 7 -2.052 -6.309 -0.781 1.00 0.00 C ATOM 99 CG LEU A 7 -1.066 -6.667 -1.897 1.00 0.00 C ATOM 100 CD1 LEU A 7 -1.114 -5.632 -3.011 1.00 0.00 C ATOM 101 CD2 LEU A 7 0.346 -6.793 -1.343 1.00 0.00 C ATOM 0 H LEU A 7 -0.079 -5.420 0.537 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.743 -4.188 -1.061 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.901 -7.000 0.048 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.065 -6.471 -1.150 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.359 -7.630 -2.315 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.406 -5.906 -3.793 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.120 -5.594 -3.429 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.851 -4.653 -2.610 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.032 -7.048 -2.151 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.647 -5.846 -0.896 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.371 -7.576 -0.585 1.00 0.00 H new ATOM 113 N SER A 8 -3.988 -3.576 -0.299 1.00 0.00 N ATOM 114 CA SER A 8 -5.292 -3.100 0.154 1.00 0.00 C ATOM 115 C SER A 8 -5.333 -2.943 1.669 1.00 0.00 C ATOM 116 O SER A 8 -6.364 -3.172 2.301 1.00 0.00 O ATOM 117 CB SER A 8 -6.390 -4.060 -0.295 1.00 0.00 C ATOM 118 OG SER A 8 -6.222 -4.434 -1.651 1.00 0.00 O ATOM 0 H SER A 8 -3.666 -3.146 -1.166 1.00 0.00 H new ATOM 0 HA SER A 8 -5.461 -2.121 -0.294 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.378 -4.950 0.334 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.364 -3.589 -0.163 1.00 0.00 H new ATOM 0 HG SER A 8 -6.938 -5.050 -1.911 1.00 0.00 H new ATOM 124 N ASP A 9 -4.197 -2.574 2.245 1.00 0.00 N ATOM 125 CA ASP A 9 -4.097 -2.412 3.687 1.00 0.00 C ATOM 126 C ASP A 9 -3.364 -1.135 4.057 1.00 0.00 C ATOM 127 O ASP A 9 -3.943 -0.219 4.640 1.00 0.00 O ATOM 128 CB ASP A 9 -3.363 -3.604 4.280 1.00 0.00 C ATOM 129 CG ASP A 9 -4.235 -4.427 5.208 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.474 -4.381 5.054 1.00 0.00 O ATOM 131 OD2 ASP A 9 -3.680 -5.115 6.090 1.00 0.00 O ATOM 0 H ASP A 9 -3.334 -2.382 1.736 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.108 -2.351 4.090 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.999 -4.239 3.473 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.489 -3.251 4.827 1.00 0.00 H new ATOM 136 N TYR A 10 -2.083 -1.088 3.707 1.00 0.00 N ATOM 137 CA TYR A 10 -1.249 0.070 3.987 1.00 0.00 C ATOM 138 C TYR A 10 -0.884 0.122 5.468 1.00 0.00 C ATOM 139 O TYR A 10 -1.038 -0.912 6.151 1.00 0.00 O ATOM 140 CB TYR A 10 -1.966 1.363 3.586 1.00 0.00 C ATOM 141 CG TYR A 10 -2.457 1.406 2.148 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.857 0.254 1.463 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.531 2.618 1.475 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.307 0.324 0.162 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.983 2.689 0.173 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.370 1.541 -0.479 1.00 0.00 C ATOM 147 OH TYR A 10 -3.821 1.610 -1.777 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.445 1.197 5.930 1.00 0.00 O ATOM 0 H TYR A 10 -1.599 -1.846 3.225 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.336 -0.023 3.400 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.818 1.509 4.250 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.289 2.202 3.748 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.813 -0.704 1.960 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.229 3.523 1.980 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.610 -0.575 -0.354 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.033 3.642 -0.332 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.804 2.542 -2.080 1.00 0.00 H new TER 158 TYR A 10