USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.11 X(o=-0.11,f=-0.011) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 2 -14.499 0.422 -1.637 1.00 0.00 N ATOM 22 CA GLU A 2 -13.357 0.734 -2.544 1.00 0.00 C ATOM 23 C GLU A 2 -12.184 1.580 -1.954 1.00 0.00 C ATOM 24 O GLU A 2 -11.025 1.322 -2.291 1.00 0.00 O ATOM 25 CB GLU A 2 -13.935 1.392 -3.837 1.00 0.00 C ATOM 26 CG GLU A 2 -12.979 1.383 -5.054 1.00 0.00 C ATOM 27 CD GLU A 2 -13.588 2.047 -6.291 1.00 0.00 C ATOM 28 OE1 GLU A 2 -14.230 1.433 -7.143 1.00 0.00 O ATOM 29 OE2 GLU A 2 -13.331 3.394 -6.337 1.00 0.00 O ATOM 0 HA GLU A 2 -12.870 -0.220 -2.744 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.854 0.874 -4.111 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.205 2.424 -3.613 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.055 1.897 -4.789 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -12.713 0.354 -5.294 1.00 0.00 H new ATOM 37 N VAL A 3 -12.485 2.572 -1.093 1.00 0.00 N ATOM 38 CA VAL A 3 -11.471 3.428 -0.419 1.00 0.00 C ATOM 39 C VAL A 3 -10.623 2.598 0.594 1.00 0.00 C ATOM 40 O VAL A 3 -9.395 2.588 0.481 1.00 0.00 O ATOM 41 CB VAL A 3 -12.149 4.697 0.212 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.127 5.656 0.858 1.00 0.00 C ATOM 43 CG2 VAL A 3 -13.004 5.526 -0.777 1.00 0.00 C ATOM 0 H VAL A 3 -13.444 2.809 -0.839 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.764 3.800 -1.161 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.808 4.272 0.969 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.650 6.515 1.278 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.590 5.135 1.650 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.419 5.996 0.102 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.434 6.382 -0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.376 5.877 -1.596 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.805 4.904 -1.175 1.00 0.00 H new ATOM 53 N SER A 4 -11.276 1.894 1.538 1.00 0.00 N ATOM 54 CA SER A 4 -10.580 1.028 2.537 1.00 0.00 C ATOM 55 C SER A 4 -9.636 -0.065 1.932 1.00 0.00 C ATOM 56 O SER A 4 -8.474 -0.153 2.340 1.00 0.00 O ATOM 57 CB SER A 4 -11.609 0.430 3.527 1.00 0.00 C ATOM 58 OG SER A 4 -12.507 -0.481 2.901 1.00 0.00 O ATOM 0 H SER A 4 -12.291 1.902 1.638 1.00 0.00 H new ATOM 0 HA SER A 4 -9.895 1.683 3.076 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.079 -0.082 4.330 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.179 1.238 3.985 1.00 0.00 H new ATOM 0 HG SER A 4 -13.134 -0.832 3.567 1.00 0.00 H new ATOM 64 N GLU A 5 -10.127 -0.841 0.939 1.00 0.00 N ATOM 65 CA GLU A 5 -9.331 -1.903 0.252 1.00 0.00 C ATOM 66 C GLU A 5 -8.075 -1.400 -0.529 1.00 0.00 C ATOM 67 O GLU A 5 -6.994 -1.970 -0.362 1.00 0.00 O ATOM 68 CB GLU A 5 -10.253 -2.818 -0.612 1.00 0.00 C ATOM 69 CG GLU A 5 -11.000 -2.177 -1.801 1.00 0.00 C ATOM 70 CD GLU A 5 -12.063 -3.092 -2.415 1.00 0.00 C ATOM 71 OE1 GLU A 5 -11.868 -3.778 -3.418 1.00 0.00 O ATOM 72 OE2 GLU A 5 -13.246 -3.055 -1.722 1.00 0.00 O ATOM 0 H GLU A 5 -11.081 -0.755 0.587 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.900 -2.504 1.053 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.644 -3.634 -1.001 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.997 -3.263 0.049 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.474 -1.254 -1.468 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.277 -1.904 -2.570 1.00 0.00 H new ATOM 80 N ARG A 6 -8.221 -0.338 -1.347 1.00 0.00 N ATOM 81 CA ARG A 6 -7.106 0.250 -2.142 1.00 0.00 C ATOM 82 C ARG A 6 -6.023 0.986 -1.294 1.00 0.00 C ATOM 83 O ARG A 6 -4.840 0.819 -1.601 1.00 0.00 O ATOM 84 CB ARG A 6 -7.739 1.139 -3.252 1.00 0.00 C ATOM 85 CG ARG A 6 -6.791 1.552 -4.406 1.00 0.00 C ATOM 86 CD ARG A 6 -7.439 2.482 -5.456 1.00 0.00 C ATOM 87 NE ARG A 6 -8.432 1.775 -6.307 1.00 0.00 N ATOM 88 CZ ARG A 6 -9.356 2.379 -7.078 1.00 0.00 C ATOM 89 NH1 ARG A 6 -9.499 3.700 -7.173 1.00 0.00 N ATOM 90 NH2 ARG A 6 -10.170 1.616 -7.783 1.00 0.00 N ATOM 0 H ARG A 6 -9.112 0.141 -1.480 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.532 -0.558 -2.596 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.589 0.606 -3.678 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.131 2.044 -2.787 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.919 2.051 -3.984 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.432 0.652 -4.906 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.927 3.314 -4.948 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.661 2.908 -6.089 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.412 0.755 -6.307 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.886 4.319 -6.642 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.221 4.093 -7.777 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.088 0.601 -7.734 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.881 2.042 -8.377 1.00 0.00 H new ATOM 103 N VAL A 7 -6.388 1.773 -0.251 1.00 0.00 N ATOM 104 CA VAL A 7 -5.405 2.467 0.644 1.00 0.00 C ATOM 105 C VAL A 7 -4.461 1.421 1.349 1.00 0.00 C ATOM 106 O VAL A 7 -3.248 1.640 1.384 1.00 0.00 O ATOM 107 CB VAL A 7 -6.162 3.437 1.622 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.258 4.056 2.713 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.851 4.616 0.888 1.00 0.00 C ATOM 0 H VAL A 7 -7.361 1.949 -0.001 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.738 3.099 0.058 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.904 2.788 2.087 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.852 4.713 3.348 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.823 3.261 3.319 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.461 4.631 2.242 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.357 5.251 1.615 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.101 5.201 0.355 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.580 4.226 0.177 1.00 0.00 H new ATOM 119 N HIS A 8 -5.018 0.301 1.875 1.00 0.00 N ATOM 120 CA HIS A 8 -4.266 -0.802 2.518 1.00 0.00 C ATOM 121 C HIS A 8 -3.156 -1.414 1.606 1.00 0.00 C ATOM 122 O HIS A 8 -2.004 -1.524 2.034 1.00 0.00 O ATOM 123 CB HIS A 8 -5.302 -1.894 2.912 1.00 0.00 C ATOM 124 CG HIS A 8 -4.842 -2.722 4.100 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.526 -2.848 5.306 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.684 -3.505 4.096 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.678 -3.728 5.937 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.553 -4.176 5.297 1.00 0.00 N ATOM 0 H HIS A 8 -6.025 0.138 1.863 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.741 -0.405 3.387 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.254 -1.420 3.149 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.477 -2.551 2.060 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.990 -3.576 3.271 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.900 -4.066 6.938 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.828 -4.819 5.615 1.00 0.00 H new ATOM 136 N VAL A 9 -3.522 -1.785 0.356 1.00 0.00 N ATOM 137 CA VAL A 9 -2.579 -2.363 -0.638 1.00 0.00 C ATOM 138 C VAL A 9 -1.487 -1.352 -1.145 1.00 0.00 C ATOM 139 O VAL A 9 -0.359 -1.779 -1.407 1.00 0.00 O ATOM 140 CB VAL A 9 -3.343 -3.121 -1.781 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.345 -4.191 -1.284 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.040 -2.258 -2.854 1.00 0.00 C ATOM 0 H VAL A 9 -4.476 -1.693 0.007 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.993 -3.117 -0.113 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.498 -3.605 -2.270 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.827 -4.664 -2.140 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.814 -4.946 -0.704 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.101 -3.718 -0.658 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.528 -2.906 -3.582 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.785 -1.619 -2.380 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.300 -1.638 -3.360 1.00 0.00 H new ATOM 152 N TYR A 10 -1.809 -0.040 -1.273 1.00 0.00 N ATOM 153 CA TYR A 10 -0.843 1.013 -1.694 1.00 0.00 C ATOM 154 C TYR A 10 0.252 1.306 -0.612 1.00 0.00 C ATOM 155 O TYR A 10 1.415 1.463 -0.987 1.00 0.00 O ATOM 156 CB TYR A 10 -1.634 2.298 -2.100 1.00 0.00 C ATOM 157 CG TYR A 10 -0.807 3.325 -2.898 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.695 3.214 -4.289 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.144 4.368 -2.239 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.070 4.130 -5.008 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.623 5.280 -2.959 1.00 0.00 C ATOM 162 CZ TYR A 10 0.729 5.163 -4.344 1.00 0.00 C ATOM 163 OH TYR A 10 1.484 6.062 -5.053 1.00 0.00 O ATOM 0 H TYR A 10 -2.745 0.320 -1.088 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.290 0.646 -2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.500 2.005 -2.694 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.014 2.777 -1.198 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.204 2.415 -4.807 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.228 4.465 -1.167 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.152 4.039 -6.081 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.136 6.079 -2.444 1.00 0.00 H new ATOM 0 HH TYR A 10 1.874 6.718 -4.438 1.00 0.00 H new ATOM 173 N HIS A 11 -0.104 1.395 0.692 1.00 0.00 N ATOM 174 CA HIS A 11 0.865 1.622 1.805 1.00 0.00 C ATOM 175 C HIS A 11 1.893 0.464 2.006 1.00 0.00 C ATOM 176 O HIS A 11 3.061 0.756 2.280 1.00 0.00 O ATOM 177 CB HIS A 11 0.093 1.948 3.113 1.00 0.00 C ATOM 178 CG HIS A 11 -0.344 3.410 3.247 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.034 4.230 4.310 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.228 4.094 2.391 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.676 5.359 3.979 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.451 5.377 2.852 1.00 0.00 N ATOM 0 H HIS A 11 -1.070 1.312 1.008 1.00 0.00 H new ATOM 0 HA HIS A 11 1.476 2.479 1.523 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.791 1.312 3.166 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.723 1.691 3.965 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.670 3.675 1.499 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.622 6.234 4.610 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.028 6.123 2.464 1.00 0.00 H new ATOM 190 N ILE A 12 1.479 -0.821 1.884 1.00 0.00 N ATOM 191 CA ILE A 12 2.396 -2.003 1.999 1.00 0.00 C ATOM 192 C ILE A 12 3.463 -1.944 0.842 1.00 0.00 C ATOM 193 O ILE A 12 4.658 -2.059 1.124 1.00 0.00 O ATOM 194 CB ILE A 12 1.580 -3.348 2.090 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.693 -3.419 3.373 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.486 -4.608 2.024 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.344 -4.553 3.408 1.00 0.00 C ATOM 0 H ILE A 12 0.508 -1.076 1.704 1.00 0.00 H new ATOM 0 HA ILE A 12 2.956 -1.968 2.933 1.00 0.00 H new ATOM 0 HB ILE A 12 0.932 -3.344 1.213 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.347 -3.524 4.239 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.169 -2.470 3.482 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.869 -5.504 2.091 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.033 -4.614 1.081 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.193 -4.591 2.853 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.902 -4.507 4.343 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.031 -4.444 2.569 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.165 -5.514 3.337 1.00 0.00 H new ATOM 209 N LEU A 13 3.032 -1.747 -0.426 1.00 0.00 N ATOM 210 CA LEU A 13 3.939 -1.615 -1.601 1.00 0.00 C ATOM 211 C LEU A 13 4.878 -0.361 -1.529 1.00 0.00 C ATOM 212 O LEU A 13 6.056 -0.494 -1.870 1.00 0.00 O ATOM 213 CB LEU A 13 3.093 -1.584 -2.915 1.00 0.00 C ATOM 214 CG LEU A 13 2.344 -2.893 -3.299 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.317 -2.628 -4.418 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.301 -4.028 -3.719 1.00 0.00 C ATOM 0 H LEU A 13 2.044 -1.674 -0.668 1.00 0.00 H new ATOM 0 HA LEU A 13 4.595 -2.485 -1.594 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.357 -0.785 -2.826 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.755 -1.317 -3.739 1.00 0.00 H new ATOM 0 HG LEU A 13 1.823 -3.225 -2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.806 -3.557 -4.670 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.588 -1.894 -4.076 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.831 -2.246 -5.300 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.722 -4.915 -3.975 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.883 -3.712 -4.585 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.975 -4.260 -2.894 1.00 0.00 H new ATOM 228 N LYS A 14 4.388 0.820 -1.072 1.00 0.00 N ATOM 229 CA LYS A 14 5.208 2.058 -0.922 1.00 0.00 C ATOM 230 C LYS A 14 6.417 1.920 0.058 1.00 0.00 C ATOM 231 O LYS A 14 7.539 2.271 -0.314 1.00 0.00 O ATOM 232 CB LYS A 14 4.233 3.222 -0.563 1.00 0.00 C ATOM 233 CG LYS A 14 4.803 4.662 -0.609 1.00 0.00 C ATOM 234 CD LYS A 14 5.427 5.159 0.712 1.00 0.00 C ATOM 235 CE LYS A 14 5.989 6.588 0.601 1.00 0.00 C ATOM 236 NZ LYS A 14 6.582 7.035 1.874 1.00 0.00 N ATOM 0 H LYS A 14 3.414 0.944 -0.796 1.00 0.00 H new ATOM 0 HA LYS A 14 5.708 2.272 -1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.383 3.173 -1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.848 3.043 0.441 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.559 4.712 -1.392 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.003 5.345 -0.895 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.674 5.129 1.499 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.226 4.480 1.010 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.743 6.624 -0.185 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.192 7.272 0.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.951 8.001 1.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.856 7.024 2.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.358 6.396 2.139 1.00 0.00 H new ATOM 249 N HIS A 15 6.174 1.405 1.280 1.00 0.00 N ATOM 250 CA HIS A 15 7.226 1.167 2.312 1.00 0.00 C ATOM 251 C HIS A 15 8.323 0.132 1.898 1.00 0.00 C ATOM 252 O HIS A 15 9.510 0.395 2.112 1.00 0.00 O ATOM 253 CB HIS A 15 6.522 0.816 3.653 1.00 0.00 C ATOM 254 CG HIS A 15 7.465 0.677 4.848 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.816 1.719 5.700 1.00 0.00 N ATOM 256 CD2 HIS A 15 8.089 -0.522 5.238 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.643 1.024 6.552 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.869 -0.312 6.357 1.00 0.00 N ATOM 0 H HIS A 15 5.239 1.138 1.589 1.00 0.00 H new ATOM 0 HA HIS A 15 7.801 2.085 2.430 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.786 1.589 3.875 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.975 -0.118 3.528 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.974 -1.470 4.734 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.116 1.535 7.378 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.447 -0.964 6.886 1.00 0.00 H new