USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 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 7 HIS : no HE2:sc= -0.951 K(o=-0.95,f=-2.4!) USER MOD Single : A 10 ASN : amide:sc= -0.655 K(o=-0.65,f=-2!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0147) USER MOD Single : A 18 HIS : no HD1:sc= -0.339 X(o=-0.34,f=-0.077) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -7.682 0.278 4.031 1.00 0.00 N ATOM 54 CA LEU A 4 -7.042 -0.982 3.666 1.00 0.00 C ATOM 55 C LEU A 4 -6.855 -1.067 2.152 1.00 0.00 C ATOM 56 O LEU A 4 -5.882 -1.644 1.668 1.00 0.00 O ATOM 57 CB LEU A 4 -7.903 -2.156 4.153 1.00 0.00 C ATOM 58 CG LEU A 4 -7.007 -3.317 4.596 1.00 0.00 C ATOM 59 CD1 LEU A 4 -7.880 -4.497 5.030 1.00 0.00 C ATOM 60 CD2 LEU A 4 -6.108 -3.749 3.432 1.00 0.00 C ATOM 0 HA LEU A 4 -6.061 -1.030 4.140 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.533 -1.836 4.983 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.569 -2.484 3.355 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.386 -2.995 5.432 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.244 -5.324 5.345 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.517 -4.192 5.860 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.502 -4.816 4.194 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.472 -4.575 3.751 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.727 -4.070 2.594 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.485 -2.910 3.123 1.00 0.00 H new ATOM 72 N ILE A 5 -7.798 -0.492 1.410 1.00 0.00 N ATOM 73 CA ILE A 5 -7.729 -0.513 -0.044 1.00 0.00 C ATOM 74 C ILE A 5 -6.711 0.495 -0.580 1.00 0.00 C ATOM 75 O ILE A 5 -6.028 0.234 -1.570 1.00 0.00 O ATOM 76 CB ILE A 5 -9.110 -0.221 -0.640 1.00 0.00 C ATOM 77 CG1 ILE A 5 -10.187 -0.891 0.217 1.00 0.00 C ATOM 78 CG2 ILE A 5 -9.179 -0.773 -2.066 1.00 0.00 C ATOM 79 CD1 ILE A 5 -11.554 -0.705 -0.443 1.00 0.00 C ATOM 0 H ILE A 5 -8.612 -0.010 1.790 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.403 -1.509 -0.343 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.276 0.856 -0.659 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.968 -1.953 0.331 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.192 -0.458 1.217 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.162 -0.565 -2.490 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.412 -0.298 -2.678 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.012 -1.850 -2.048 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.321 -1.182 0.167 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.773 0.359 -0.534 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.544 -1.159 -1.434 1.00 0.00 H new ATOM 91 N PRO A 6 -6.610 1.630 0.049 1.00 0.00 N ATOM 92 CA PRO A 6 -5.672 2.707 -0.359 1.00 0.00 C ATOM 93 C PRO A 6 -4.286 2.529 0.257 1.00 0.00 C ATOM 94 O PRO A 6 -3.357 3.274 -0.055 1.00 0.00 O ATOM 95 CB PRO A 6 -6.357 3.968 0.167 1.00 0.00 C ATOM 96 CG PRO A 6 -7.151 3.527 1.363 1.00 0.00 C ATOM 97 CD PRO A 6 -7.382 2.012 1.228 1.00 0.00 C ATOM 0 HA PRO A 6 -5.491 2.724 -1.434 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.624 4.727 0.441 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.003 4.409 -0.592 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.614 3.753 2.285 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.102 4.058 1.409 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.042 1.478 2.115 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.440 1.781 1.102 1.00 0.00 H new ATOM 105 N HIS A 7 -4.157 1.537 1.134 1.00 0.00 N ATOM 106 CA HIS A 7 -2.882 1.270 1.790 1.00 0.00 C ATOM 107 C HIS A 7 -2.002 0.387 0.911 1.00 0.00 C ATOM 108 O HIS A 7 -0.827 0.683 0.697 1.00 0.00 O ATOM 109 CB HIS A 7 -3.126 0.578 3.134 1.00 0.00 C ATOM 110 CG HIS A 7 -1.808 0.191 3.749 1.00 0.00 C ATOM 111 ND1 HIS A 7 -0.618 0.808 3.396 1.00 0.00 N ATOM 112 CD2 HIS A 7 -1.477 -0.748 4.695 1.00 0.00 C ATOM 113 CE1 HIS A 7 0.364 0.238 4.117 1.00 0.00 C ATOM 114 NE2 HIS A 7 -0.105 -0.716 4.925 1.00 0.00 N ATOM 0 H HIS A 7 -4.914 0.909 1.405 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.371 2.218 1.956 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.670 1.244 3.804 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.746 -0.307 2.992 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -0.507 1.558 2.714 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -2.175 -1.410 5.186 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.405 0.518 4.051 1.00 0.00 H new ATOM 122 N ALA A 8 -2.576 -0.702 0.408 1.00 0.00 N ATOM 123 CA ALA A 8 -1.833 -1.623 -0.442 1.00 0.00 C ATOM 124 C ALA A 8 -1.353 -0.921 -1.706 1.00 0.00 C ATOM 125 O ALA A 8 -0.254 -1.182 -2.196 1.00 0.00 O ATOM 126 CB ALA A 8 -2.714 -2.813 -0.822 1.00 0.00 C ATOM 0 H ALA A 8 -3.547 -0.966 0.574 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.965 -1.977 0.115 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.149 -3.495 -1.457 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.029 -3.335 0.081 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.592 -2.458 -1.361 1.00 0.00 H new ATOM 132 N ILE A 9 -2.185 -0.033 -2.225 1.00 0.00 N ATOM 133 CA ILE A 9 -1.847 0.705 -3.435 1.00 0.00 C ATOM 134 C ILE A 9 -0.656 1.625 -3.186 1.00 0.00 C ATOM 135 O ILE A 9 -0.012 2.093 -4.125 1.00 0.00 O ATOM 136 CB ILE A 9 -3.047 1.532 -3.898 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.182 0.591 -4.312 1.00 0.00 C ATOM 138 CG2 ILE A 9 -2.643 2.398 -5.093 1.00 0.00 C ATOM 139 CD1 ILE A 9 -5.463 1.399 -4.528 1.00 0.00 C ATOM 0 H ILE A 9 -3.097 0.195 -1.830 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.582 -0.012 -4.212 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.382 2.174 -3.083 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.915 0.062 -5.227 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.341 -0.164 -3.542 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.499 2.987 -5.422 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.834 3.067 -4.801 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.308 1.758 -5.909 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.271 0.729 -4.823 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.733 1.907 -3.602 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.299 2.137 -5.313 1.00 0.00 H new ATOM 151 N ASN A 10 -0.370 1.882 -1.914 1.00 0.00 N ATOM 152 CA ASN A 10 0.746 2.750 -1.548 1.00 0.00 C ATOM 153 C ASN A 10 2.003 1.928 -1.279 1.00 0.00 C ATOM 154 O ASN A 10 3.114 2.356 -1.593 1.00 0.00 O ATOM 155 CB ASN A 10 0.390 3.559 -0.300 1.00 0.00 C ATOM 156 CG ASN A 10 1.493 4.568 0.001 1.00 0.00 C ATOM 157 OD1 ASN A 10 2.444 4.696 -0.770 1.00 0.00 O ATOM 158 ND2 ASN A 10 1.423 5.296 1.080 1.00 0.00 N ATOM 0 H ASN A 10 -0.891 1.505 -1.123 1.00 0.00 H new ATOM 0 HA ASN A 10 0.940 3.427 -2.380 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.557 4.077 -0.451 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.256 2.891 0.550 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.157 5.973 1.287 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.634 5.188 1.718 1.00 0.00 H new ATOM 165 N ALA A 11 1.821 0.749 -0.695 1.00 0.00 N ATOM 166 CA ALA A 11 2.949 -0.121 -0.385 1.00 0.00 C ATOM 167 C ALA A 11 3.712 -0.487 -1.652 1.00 0.00 C ATOM 168 O ALA A 11 4.880 -0.873 -1.596 1.00 0.00 O ATOM 169 CB ALA A 11 2.453 -1.395 0.302 1.00 0.00 C ATOM 0 H ALA A 11 0.910 0.376 -0.428 1.00 0.00 H new ATOM 0 HA ALA A 11 3.621 0.415 0.285 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.302 -2.039 0.530 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.938 -1.133 1.226 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.766 -1.921 -0.360 1.00 0.00 H new ATOM 175 N VAL A 12 3.045 -0.363 -2.791 1.00 0.00 N ATOM 176 CA VAL A 12 3.665 -0.684 -4.070 1.00 0.00 C ATOM 177 C VAL A 12 4.807 0.276 -4.368 1.00 0.00 C ATOM 178 O VAL A 12 5.570 0.074 -5.311 1.00 0.00 O ATOM 179 CB VAL A 12 2.625 -0.623 -5.190 1.00 0.00 C ATOM 180 CG1 VAL A 12 3.306 -0.867 -6.539 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.562 -1.699 -4.954 1.00 0.00 C ATOM 0 H VAL A 12 2.078 -0.044 -2.856 1.00 0.00 H new ATOM 0 HA VAL A 12 4.068 -1.695 -4.013 1.00 0.00 H new ATOM 0 HB VAL A 12 2.156 0.361 -5.196 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.563 -0.823 -7.335 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.064 -0.102 -6.708 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.777 -1.850 -6.536 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.819 -1.658 -5.751 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.034 -2.682 -4.948 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.075 -1.525 -3.995 1.00 0.00 H new ATOM 191 N SER A 13 4.922 1.317 -3.554 1.00 0.00 N ATOM 192 CA SER A 13 5.979 2.292 -3.723 1.00 0.00 C ATOM 193 C SER A 13 7.147 1.935 -2.826 1.00 0.00 C ATOM 194 O SER A 13 8.276 2.352 -3.070 1.00 0.00 O ATOM 195 CB SER A 13 5.468 3.693 -3.385 1.00 0.00 C ATOM 196 OG SER A 13 6.356 4.660 -3.931 1.00 0.00 O ATOM 0 H SER A 13 4.294 1.504 -2.772 1.00 0.00 H new ATOM 0 HA SER A 13 6.307 2.284 -4.762 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.465 3.834 -3.788 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.397 3.816 -2.304 1.00 0.00 H new ATOM 0 HG SER A 13 6.031 5.560 -3.718 1.00 0.00 H new ATOM 202 N ALA A 14 6.875 1.148 -1.790 1.00 0.00 N ATOM 203 CA ALA A 14 7.929 0.744 -0.884 1.00 0.00 C ATOM 204 C ALA A 14 8.792 -0.294 -1.535 1.00 0.00 C ATOM 205 O ALA A 14 10.006 -0.266 -1.417 1.00 0.00 O ATOM 206 CB ALA A 14 7.356 0.226 0.436 1.00 0.00 C ATOM 0 H ALA A 14 5.949 0.786 -1.564 1.00 0.00 H new ATOM 0 HA ALA A 14 8.541 1.617 -0.655 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.172 -0.070 1.096 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.771 1.013 0.912 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.716 -0.635 0.242 1.00 0.00 H new ATOM 212 N ILE A 15 8.172 -1.171 -2.266 1.00 0.00 N ATOM 213 CA ILE A 15 8.915 -2.168 -2.990 1.00 0.00 C ATOM 214 C ILE A 15 9.956 -1.454 -3.819 1.00 0.00 C ATOM 215 O ILE A 15 11.163 -1.593 -3.619 1.00 0.00 O ATOM 216 CB ILE A 15 7.929 -2.892 -3.883 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.571 -3.298 -5.219 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.765 -1.938 -4.123 1.00 0.00 C ATOM 219 CD1 ILE A 15 7.742 -4.411 -5.865 1.00 0.00 C ATOM 0 H ILE A 15 7.159 -1.220 -2.379 1.00 0.00 H new ATOM 0 HA ILE A 15 9.411 -2.881 -2.331 1.00 0.00 H new ATOM 0 HB ILE A 15 7.595 -3.812 -3.404 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.626 -2.437 -5.885 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.593 -3.639 -5.055 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.027 -2.419 -4.764 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.304 -1.679 -3.170 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.131 -1.032 -4.607 1.00 0.00 H new ATOM 0 HD11 ILE A 15 8.196 -4.700 -6.813 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.710 -5.274 -5.200 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.728 -4.053 -6.043 1.00 0.00 H new ATOM 231 N ALA A 16 9.442 -0.670 -4.733 1.00 0.00 N ATOM 232 CA ALA A 16 10.268 0.127 -5.619 1.00 0.00 C ATOM 233 C ALA A 16 11.133 1.093 -4.814 1.00 0.00 C ATOM 234 O ALA A 16 12.307 1.283 -5.131 1.00 0.00 O ATOM 235 CB ALA A 16 9.386 0.914 -6.589 1.00 0.00 C ATOM 0 H ALA A 16 8.440 -0.563 -4.888 1.00 0.00 H new ATOM 0 HA ALA A 16 10.917 -0.542 -6.183 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.015 1.510 -7.251 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.789 0.221 -7.182 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.725 1.573 -6.027 1.00 0.00 H new ATOM 241 N LYS A 17 10.561 1.715 -3.773 1.00 0.00 N ATOM 242 CA LYS A 17 11.334 2.653 -2.974 1.00 0.00 C ATOM 243 C LYS A 17 12.273 1.920 -2.014 1.00 0.00 C ATOM 244 O LYS A 17 13.359 2.413 -1.711 1.00 0.00 O ATOM 245 CB LYS A 17 10.413 3.587 -2.185 1.00 0.00 C ATOM 246 CG LYS A 17 11.253 4.637 -1.455 1.00 0.00 C ATOM 247 CD LYS A 17 10.352 5.786 -1.000 1.00 0.00 C ATOM 248 CE LYS A 17 11.203 6.878 -0.347 1.00 0.00 C ATOM 249 NZ LYS A 17 11.596 6.448 1.025 1.00 0.00 N ATOM 0 H LYS A 17 9.593 1.586 -3.477 1.00 0.00 H new ATOM 0 HA LYS A 17 11.935 3.248 -3.661 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.708 4.074 -2.859 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.825 3.014 -1.468 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.749 4.187 -0.595 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.036 5.014 -2.113 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.809 6.195 -1.852 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.607 5.420 -0.293 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.092 7.069 -0.948 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.642 7.812 -0.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.087 7.229 1.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.746 6.189 1.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.230 5.626 0.963 1.00 0.00 H new ATOM 263 N HIS A 18 11.860 0.744 -1.538 1.00 0.00 N ATOM 264 CA HIS A 18 12.704 -0.018 -0.617 1.00 0.00 C ATOM 265 C HIS A 18 13.880 -0.641 -1.362 1.00 0.00 C ATOM 266 O HIS A 18 14.896 -0.985 -0.758 1.00 0.00 O ATOM 267 CB HIS A 18 11.893 -1.121 0.067 1.00 0.00 C ATOM 268 CG HIS A 18 12.768 -1.844 1.054 1.00 0.00 C ATOM 269 ND1 HIS A 18 12.700 -3.217 1.234 1.00 0.00 N ATOM 270 CD2 HIS A 18 13.735 -1.400 1.921 1.00 0.00 C ATOM 271 CE1 HIS A 18 13.602 -3.547 2.178 1.00 0.00 C ATOM 272 NE2 HIS A 18 14.260 -2.477 2.629 1.00 0.00 N ATOM 0 H HIS A 18 10.968 0.307 -1.768 1.00 0.00 H new ATOM 0 HA HIS A 18 13.083 0.669 0.140 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.030 -0.691 0.576 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.509 -1.820 -0.676 1.00 0.00 H new ATOM 0 HD2 HIS A 18 14.042 -0.371 2.036 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.772 -4.555 2.527 1.00 0.00 H new ATOM 0 HE2 HIS A 18 14.991 -2.454 3.340 1.00 0.00 H new