USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 124 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0455) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N SER A 5 -4.580 2.135 4.831 1.00 0.00 N ATOM 57 CA SER A 5 -4.481 0.722 5.170 1.00 0.00 C ATOM 58 C SER A 5 -3.895 -0.019 3.969 1.00 0.00 C ATOM 59 O SER A 5 -2.867 -0.682 4.087 1.00 0.00 O ATOM 60 CB SER A 5 -5.847 0.155 5.580 1.00 0.00 C ATOM 61 OG SER A 5 -5.716 -1.204 5.938 1.00 0.00 O ATOM 0 HA SER A 5 -3.824 0.590 6.030 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.250 0.724 6.418 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.554 0.257 4.757 1.00 0.00 H new ATOM 0 HG SER A 5 -6.591 -1.559 6.200 1.00 0.00 H new ATOM 67 N THR A 6 -4.538 0.133 2.806 1.00 0.00 N ATOM 68 CA THR A 6 -4.035 -0.346 1.528 1.00 0.00 C ATOM 69 C THR A 6 -2.797 0.451 1.107 1.00 0.00 C ATOM 70 O THR A 6 -1.851 -0.123 0.571 1.00 0.00 O ATOM 71 CB THR A 6 -5.141 -0.240 0.470 1.00 0.00 C ATOM 72 OG1 THR A 6 -5.606 1.089 0.361 1.00 0.00 O ATOM 73 CG2 THR A 6 -6.311 -1.170 0.798 1.00 0.00 C ATOM 0 H THR A 6 -5.440 0.603 2.733 1.00 0.00 H new ATOM 0 HA THR A 6 -3.741 -1.391 1.626 1.00 0.00 H new ATOM 0 HB THR A 6 -4.711 -0.545 -0.484 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.309 1.135 -0.320 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.079 -1.073 0.031 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.958 -2.201 0.830 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.730 -0.900 1.767 1.00 0.00 H new ATOM 81 N CYS A 7 -2.807 1.769 1.354 1.00 0.00 N ATOM 82 CA CYS A 7 -1.719 2.673 1.011 1.00 0.00 C ATOM 83 C CYS A 7 -0.446 2.313 1.777 1.00 0.00 C ATOM 84 O CYS A 7 0.602 2.123 1.163 1.00 0.00 O ATOM 85 CB CYS A 7 -2.138 4.117 1.303 1.00 0.00 C ATOM 86 SG CYS A 7 -0.910 5.364 0.816 1.00 0.00 S ATOM 0 H CYS A 7 -3.591 2.238 1.807 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.503 2.574 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.074 4.324 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.337 4.217 2.370 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.359 6.550 1.102 1.00 0.00 H new ATOM 91 N VAL A 8 -0.539 2.229 3.111 1.00 0.00 N ATOM 92 CA VAL A 8 0.595 1.936 3.978 1.00 0.00 C ATOM 93 C VAL A 8 1.135 0.523 3.728 1.00 0.00 C ATOM 94 O VAL A 8 2.348 0.326 3.734 1.00 0.00 O ATOM 95 CB VAL A 8 0.225 2.201 5.450 1.00 0.00 C ATOM 96 CG1 VAL A 8 -0.820 1.225 5.997 1.00 0.00 C ATOM 97 CG2 VAL A 8 1.469 2.177 6.346 1.00 0.00 C ATOM 0 H VAL A 8 -1.414 2.365 3.617 1.00 0.00 H new ATOM 0 HA VAL A 8 1.415 2.611 3.735 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.220 3.196 5.467 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.035 1.468 7.038 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.735 1.304 5.410 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.435 0.207 5.934 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.177 2.367 7.379 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.948 1.200 6.278 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.168 2.947 6.019 1.00 0.00 H new ATOM 107 N LEU A 9 0.244 -0.445 3.471 1.00 0.00 N ATOM 108 CA LEU A 9 0.610 -1.805 3.100 1.00 0.00 C ATOM 109 C LEU A 9 1.410 -1.802 1.794 1.00 0.00 C ATOM 110 O LEU A 9 2.453 -2.445 1.711 1.00 0.00 O ATOM 111 CB LEU A 9 -0.662 -2.655 2.996 1.00 0.00 C ATOM 112 CG LEU A 9 -0.429 -4.086 2.488 1.00 0.00 C ATOM 113 CD1 LEU A 9 0.538 -4.873 3.382 1.00 0.00 C ATOM 114 CD2 LEU A 9 -1.775 -4.814 2.436 1.00 0.00 C ATOM 0 H LEU A 9 -0.764 -0.296 3.518 1.00 0.00 H new ATOM 0 HA LEU A 9 1.251 -2.243 3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.133 -2.703 3.978 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.365 -2.156 2.329 1.00 0.00 H new ATOM 0 HG LEU A 9 0.022 -4.022 1.498 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.669 -5.878 2.980 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.502 -4.365 3.411 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.131 -4.936 4.391 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.624 -5.832 2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.212 -4.842 3.434 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.448 -4.287 1.760 1.00 0.00 H new ATOM 126 N GLY A 10 0.934 -1.061 0.785 1.00 0.00 N ATOM 127 CA GLY A 10 1.625 -0.889 -0.483 1.00 0.00 C ATOM 128 C GLY A 10 3.007 -0.262 -0.299 1.00 0.00 C ATOM 129 O GLY A 10 3.967 -0.703 -0.928 1.00 0.00 O ATOM 0 H GLY A 10 0.046 -0.561 0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.728 -1.856 -0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.025 -0.260 -1.141 1.00 0.00 H new ATOM 133 N LYS A 11 3.104 0.759 0.562 1.00 0.00 N ATOM 134 CA LYS A 11 4.333 1.492 0.821 1.00 0.00 C ATOM 135 C LYS A 11 5.403 0.578 1.423 1.00 0.00 C ATOM 136 O LYS A 11 6.501 0.491 0.878 1.00 0.00 O ATOM 137 CB LYS A 11 4.032 2.693 1.728 1.00 0.00 C ATOM 138 CG LYS A 11 5.285 3.544 1.973 1.00 0.00 C ATOM 139 CD LYS A 11 4.971 4.839 2.735 1.00 0.00 C ATOM 140 CE LYS A 11 4.304 4.617 4.099 1.00 0.00 C ATOM 141 NZ LYS A 11 5.085 3.715 4.962 1.00 0.00 N ATOM 0 H LYS A 11 2.310 1.099 1.105 1.00 0.00 H new ATOM 0 HA LYS A 11 4.733 1.865 -0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.257 3.309 1.272 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.639 2.340 2.681 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.013 2.961 2.537 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.746 3.791 1.017 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.897 5.395 2.882 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.319 5.461 2.121 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.178 5.577 4.600 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.307 4.202 3.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.641 3.662 5.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.112 2.766 4.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.054 4.079 5.058 1.00 0.00 H new ATOM 155 N LEU A 12 5.092 -0.096 2.540 1.00 0.00 N ATOM 156 CA LEU A 12 6.047 -0.962 3.222 1.00 0.00 C ATOM 157 C LEU A 12 6.405 -2.184 2.372 1.00 0.00 C ATOM 158 O LEU A 12 7.558 -2.609 2.380 1.00 0.00 O ATOM 159 CB LEU A 12 5.574 -1.307 4.645 1.00 0.00 C ATOM 160 CG LEU A 12 4.344 -2.227 4.743 1.00 0.00 C ATOM 161 CD1 LEU A 12 4.728 -3.713 4.803 1.00 0.00 C ATOM 162 CD2 LEU A 12 3.552 -1.897 6.014 1.00 0.00 C ATOM 0 H LEU A 12 4.177 -0.053 2.988 1.00 0.00 H new ATOM 0 HA LEU A 12 6.980 -0.413 3.348 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.400 -1.780 5.176 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.350 -0.377 5.167 1.00 0.00 H new ATOM 0 HG LEU A 12 3.750 -2.055 3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.825 -4.320 4.871 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.279 -3.983 3.902 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.353 -3.892 5.678 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.682 -2.550 6.080 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.186 -2.048 6.887 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.224 -0.858 5.979 1.00 0.00 H new ATOM 174 N SER A 13 5.442 -2.730 1.615 1.00 0.00 N ATOM 175 CA SER A 13 5.683 -3.844 0.708 1.00 0.00 C ATOM 176 C SER A 13 6.707 -3.447 -0.357 1.00 0.00 C ATOM 177 O SER A 13 7.685 -4.162 -0.564 1.00 0.00 O ATOM 178 CB SER A 13 4.364 -4.300 0.075 1.00 0.00 C ATOM 179 OG SER A 13 4.594 -5.380 -0.804 1.00 0.00 O ATOM 0 H SER A 13 4.475 -2.406 1.620 1.00 0.00 H new ATOM 0 HA SER A 13 6.095 -4.683 1.269 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.662 -4.598 0.854 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.906 -3.472 -0.466 1.00 0.00 H new ATOM 0 HG SER A 13 3.745 -5.665 -1.202 1.00 0.00 H new ATOM 185 N GLN A 14 6.488 -2.295 -1.005 1.00 0.00 N ATOM 186 CA GLN A 14 7.382 -1.740 -2.010 1.00 0.00 C ATOM 187 C GLN A 14 8.775 -1.483 -1.429 1.00 0.00 C ATOM 188 O GLN A 14 9.769 -1.778 -2.086 1.00 0.00 O ATOM 189 CB GLN A 14 6.768 -0.455 -2.583 1.00 0.00 C ATOM 190 CG GLN A 14 7.621 0.138 -3.711 1.00 0.00 C ATOM 191 CD GLN A 14 6.979 1.396 -4.289 1.00 0.00 C ATOM 192 OE1 GLN A 14 7.464 2.503 -4.062 1.00 0.00 O ATOM 193 NE2 GLN A 14 5.888 1.229 -5.041 1.00 0.00 N ATOM 0 H GLN A 14 5.665 -1.717 -0.836 1.00 0.00 H new ATOM 0 HA GLN A 14 7.503 -2.462 -2.817 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.767 -0.668 -2.959 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.659 0.281 -1.786 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.615 0.376 -3.332 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.750 -0.603 -4.500 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.519 0.292 -5.204 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.424 2.038 -5.453 1.00 0.00 H new ATOM 202 N GLU A 15 8.849 -0.930 -0.211 1.00 0.00 N ATOM 203 CA GLU A 15 10.103 -0.566 0.432 1.00 0.00 C ATOM 204 C GLU A 15 10.962 -1.803 0.708 1.00 0.00 C ATOM 205 O GLU A 15 12.130 -1.834 0.328 1.00 0.00 O ATOM 206 CB GLU A 15 9.810 0.224 1.716 1.00 0.00 C ATOM 207 CG GLU A 15 11.081 0.732 2.407 1.00 0.00 C ATOM 208 CD GLU A 15 11.887 1.669 1.509 1.00 0.00 C ATOM 209 OE1 GLU A 15 11.473 2.843 1.395 1.00 0.00 O ATOM 210 OE2 GLU A 15 12.899 1.195 0.947 1.00 0.00 O ATOM 0 H GLU A 15 8.026 -0.724 0.356 1.00 0.00 H new ATOM 0 HA GLU A 15 10.678 0.070 -0.241 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.169 1.072 1.476 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.255 -0.410 2.408 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.810 1.254 3.325 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.701 -0.117 2.694 1.00 0.00 H new ATOM 217 N LEU A 16 10.387 -2.822 1.358 1.00 0.00 N ATOM 218 CA LEU A 16 11.081 -4.067 1.667 1.00 0.00 C ATOM 219 C LEU A 16 11.453 -4.829 0.391 1.00 0.00 C ATOM 220 O LEU A 16 12.520 -5.435 0.342 1.00 0.00 O ATOM 221 CB LEU A 16 10.229 -4.933 2.608 1.00 0.00 C ATOM 222 CG LEU A 16 10.438 -4.647 4.108 1.00 0.00 C ATOM 223 CD1 LEU A 16 11.785 -5.192 4.603 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.313 -3.163 4.477 1.00 0.00 C ATOM 0 H LEU A 16 9.421 -2.801 1.684 1.00 0.00 H new ATOM 0 HA LEU A 16 12.012 -3.822 2.178 1.00 0.00 H new ATOM 0 HB2 LEU A 16 9.177 -4.782 2.366 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.453 -5.982 2.417 1.00 0.00 H new ATOM 0 HG LEU A 16 9.626 -5.171 4.612 1.00 0.00 H new ATOM 0 HD11 LEU A 16 11.898 -4.972 5.665 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.819 -6.271 4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 16 12.595 -4.721 4.046 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.472 -3.040 5.548 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.060 -2.588 3.930 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.317 -2.806 4.215 1.00 0.00 H new ATOM 236 N HIS A 17 10.599 -4.791 -0.640 1.00 0.00 N ATOM 237 CA HIS A 17 10.883 -5.395 -1.937 1.00 0.00 C ATOM 238 C HIS A 17 12.081 -4.716 -2.611 1.00 0.00 C ATOM 239 O HIS A 17 12.943 -5.396 -3.164 1.00 0.00 O ATOM 240 CB HIS A 17 9.635 -5.322 -2.823 1.00 0.00 C ATOM 241 CG HIS A 17 9.859 -5.876 -4.205 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.189 -5.069 -5.284 1.00 0.00 N ATOM 243 CD2 HIS A 17 9.841 -7.157 -4.701 1.00 0.00 C ATOM 244 CE1 HIS A 17 10.347 -5.874 -6.349 1.00 0.00 C ATOM 245 NE2 HIS A 17 10.148 -7.162 -6.059 1.00 0.00 N ATOM 0 H HIS A 17 9.687 -4.336 -0.592 1.00 0.00 H new ATOM 0 HA HIS A 17 11.147 -6.442 -1.788 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.824 -5.872 -2.345 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.313 -4.284 -2.902 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.619 -8.039 -4.118 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.607 -5.517 -7.334 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.207 -7.964 -6.687 1.00 0.00 H new ATOM 253 N LYS A 18 12.127 -3.378 -2.564 1.00 0.00 N ATOM 254 CA LYS A 18 13.195 -2.569 -3.134 1.00 0.00 C ATOM 255 C LYS A 18 14.527 -2.886 -2.452 1.00 0.00 C ATOM 256 O LYS A 18 15.525 -3.117 -3.132 1.00 0.00 O ATOM 257 CB LYS A 18 12.818 -1.086 -3.000 1.00 0.00 C ATOM 258 CG LYS A 18 13.825 -0.148 -3.677 1.00 0.00 C ATOM 259 CD LYS A 18 13.521 1.325 -3.373 1.00 0.00 C ATOM 260 CE LYS A 18 12.142 1.768 -3.877 1.00 0.00 C ATOM 261 NZ LYS A 18 11.945 3.214 -3.687 1.00 0.00 N ATOM 0 H LYS A 18 11.400 -2.821 -2.115 1.00 0.00 H new ATOM 0 HA LYS A 18 13.319 -2.801 -4.192 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.832 -0.927 -3.436 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.745 -0.830 -1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.832 -0.389 -3.338 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.805 -0.309 -4.755 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.578 1.487 -2.297 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.287 1.951 -3.831 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.041 1.520 -4.934 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.364 1.219 -3.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.004 3.485 -4.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.018 3.444 -2.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.674 3.736 -4.214 1.00 0.00 H new ATOM 275 N LEU A 19 14.534 -2.906 -1.112 1.00 0.00 N ATOM 276 CA LEU A 19 15.709 -3.209 -0.308 1.00 0.00 C ATOM 277 C LEU A 19 16.078 -4.687 -0.475 1.00 0.00 C ATOM 278 O LEU A 19 16.986 -5.002 -1.242 1.00 0.00 O ATOM 279 CB LEU A 19 15.434 -2.838 1.160 1.00 0.00 C ATOM 280 CG LEU A 19 15.282 -1.326 1.392 1.00 0.00 C ATOM 281 CD1 LEU A 19 14.705 -1.090 2.792 1.00 0.00 C ATOM 282 CD2 LEU A 19 16.620 -0.584 1.271 1.00 0.00 C ATOM 0 H LEU A 19 13.704 -2.707 -0.553 1.00 0.00 H new ATOM 0 HA LEU A 19 16.562 -2.619 -0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 19 14.525 -3.341 1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 19 16.249 -3.213 1.780 1.00 0.00 H new ATOM 0 HG LEU A 19 14.614 -0.937 0.623 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.594 -0.019 2.964 1.00 0.00 H new ATOM 0 HD12 LEU A 19 13.731 -1.573 2.870 1.00 0.00 H new ATOM 0 HD13 LEU A 19 15.379 -1.510 3.539 1.00 0.00 H new ATOM 0 HD21 LEU A 19 16.462 0.481 1.443 1.00 0.00 H new ATOM 0 HD22 LEU A 19 17.319 -0.971 2.012 1.00 0.00 H new ATOM 0 HD23 LEU A 19 17.030 -0.734 0.272 1.00 0.00 H new