USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 121 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 14 LYS NZ :NH3+ -164:sc= 0.731 (180deg=0.489) USER MOD Single : A 15 ASN : amide:sc= -0.0986 X(o=-0.099,f=-0.099) USER MOD ----------------------------------------------------------------- ATOM 49 N ALA A 4 -0.703 -1.522 2.512 1.00 0.00 N ATOM 50 CA ALA A 4 0.584 -2.192 2.496 1.00 0.00 C ATOM 51 C ALA A 4 1.506 -1.456 1.535 1.00 0.00 C ATOM 52 O ALA A 4 2.725 -1.440 1.711 1.00 0.00 O ATOM 53 CB ALA A 4 0.415 -3.641 2.037 1.00 0.00 C ATOM 0 HA ALA A 4 1.011 -2.190 3.499 1.00 0.00 H new ATOM 0 HB1 ALA A 4 1.386 -4.136 2.028 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.252 -4.164 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.010 -3.658 1.033 1.00 0.00 H new ATOM 59 N ILE A 5 0.906 -0.849 0.510 1.00 0.00 N ATOM 60 CA ILE A 5 1.664 -0.115 -0.493 1.00 0.00 C ATOM 61 C ILE A 5 1.994 1.290 -0.003 1.00 0.00 C ATOM 62 O ILE A 5 3.144 1.723 -0.061 1.00 0.00 O ATOM 63 CB ILE A 5 0.870 -0.057 -1.813 1.00 0.00 C ATOM 64 CG1 ILE A 5 -0.026 1.189 -1.858 1.00 0.00 C ATOM 65 CG2 ILE A 5 -0.019 -1.303 -1.928 1.00 0.00 C ATOM 66 CD1 ILE A 5 -0.750 1.243 -3.204 1.00 0.00 C ATOM 0 H ILE A 5 -0.102 -0.854 0.356 1.00 0.00 H new ATOM 0 HA ILE A 5 2.604 -0.637 -0.670 1.00 0.00 H new ATOM 0 HB ILE A 5 1.581 -0.015 -2.638 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.750 1.160 -1.044 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.574 2.088 -1.719 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -0.581 -1.264 -2.861 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.604 -2.197 -1.917 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.712 -1.334 -1.087 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.387 2.127 -3.239 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.017 1.292 -4.010 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.362 0.349 -3.324 1.00 0.00 H new ATOM 78 N LEU A 6 0.974 1.999 0.474 1.00 0.00 N ATOM 79 CA LEU A 6 1.170 3.359 0.962 1.00 0.00 C ATOM 80 C LEU A 6 2.246 3.393 2.041 1.00 0.00 C ATOM 81 O LEU A 6 3.181 4.192 1.963 1.00 0.00 O ATOM 82 CB LEU A 6 -0.142 3.927 1.512 1.00 0.00 C ATOM 83 CG LEU A 6 -1.123 4.176 0.358 1.00 0.00 C ATOM 84 CD1 LEU A 6 -2.435 4.735 0.915 1.00 0.00 C ATOM 85 CD2 LEU A 6 -0.525 5.186 -0.634 1.00 0.00 C ATOM 0 H LEU A 6 0.014 1.658 0.532 1.00 0.00 H new ATOM 0 HA LEU A 6 1.496 3.976 0.125 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.578 3.231 2.229 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.049 4.858 2.046 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.311 3.234 -0.157 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.132 4.912 0.096 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.869 4.018 1.612 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.239 5.673 1.434 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.229 5.356 -1.449 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.330 6.128 -0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.408 4.792 -1.037 1.00 0.00 H new ATOM 97 N PRO A 7 2.157 2.546 3.036 1.00 0.00 N ATOM 98 CA PRO A 7 3.174 2.519 4.121 1.00 0.00 C ATOM 99 C PRO A 7 4.567 2.237 3.562 1.00 0.00 C ATOM 100 O PRO A 7 5.568 2.796 4.026 1.00 0.00 O ATOM 101 CB PRO A 7 2.723 1.399 5.060 1.00 0.00 C ATOM 102 CG PRO A 7 1.657 0.634 4.340 1.00 0.00 C ATOM 103 CD PRO A 7 1.097 1.535 3.240 1.00 0.00 C ATOM 0 HA PRO A 7 3.245 3.478 4.635 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.560 0.749 5.316 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.340 1.809 5.995 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.066 -0.281 3.912 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.867 0.338 5.030 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.898 0.974 2.327 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.157 1.997 3.542 1.00 0.00 H new ATOM 111 N LEU A 8 4.611 1.372 2.557 1.00 0.00 N ATOM 112 CA LEU A 8 5.868 1.013 1.912 1.00 0.00 C ATOM 113 C LEU A 8 6.503 2.257 1.309 1.00 0.00 C ATOM 114 O LEU A 8 7.697 2.508 1.483 1.00 0.00 O ATOM 115 CB LEU A 8 5.611 -0.022 0.811 1.00 0.00 C ATOM 116 CG LEU A 8 6.836 -0.933 0.656 1.00 0.00 C ATOM 117 CD1 LEU A 8 6.397 -2.330 0.196 1.00 0.00 C ATOM 118 CD2 LEU A 8 7.783 -0.339 -0.385 1.00 0.00 C ATOM 0 H LEU A 8 3.790 0.906 2.170 1.00 0.00 H new ATOM 0 HA LEU A 8 6.543 0.585 2.653 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.732 -0.618 1.058 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.400 0.482 -0.132 1.00 0.00 H new ATOM 0 HG LEU A 8 7.343 -1.012 1.618 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.273 -2.970 0.089 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.721 -2.761 0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.884 -2.253 -0.763 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.654 -0.985 -0.496 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.267 -0.258 -1.342 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.105 0.651 -0.061 1.00 0.00 H new ATOM 130 N ALA A 9 5.689 3.045 0.615 1.00 0.00 N ATOM 131 CA ALA A 9 6.176 4.272 0.002 1.00 0.00 C ATOM 132 C ALA A 9 6.765 5.156 1.077 1.00 0.00 C ATOM 133 O ALA A 9 7.789 5.814 0.879 1.00 0.00 O ATOM 134 CB ALA A 9 5.042 5.013 -0.714 1.00 0.00 C ATOM 0 H ALA A 9 4.698 2.857 0.464 1.00 0.00 H new ATOM 0 HA ALA A 9 6.937 4.021 -0.737 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.431 5.926 -1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.625 4.374 -1.493 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.262 5.266 0.004 1.00 0.00 H new ATOM 140 N LEU A 10 6.110 5.144 2.227 1.00 0.00 N ATOM 141 CA LEU A 10 6.560 5.926 3.364 1.00 0.00 C ATOM 142 C LEU A 10 7.854 5.335 3.915 1.00 0.00 C ATOM 143 O LEU A 10 8.517 5.942 4.758 1.00 0.00 O ATOM 144 CB LEU A 10 5.481 5.938 4.457 1.00 0.00 C ATOM 145 CG LEU A 10 4.804 7.313 4.511 1.00 0.00 C ATOM 146 CD1 LEU A 10 5.857 8.410 4.713 1.00 0.00 C ATOM 147 CD2 LEU A 10 4.047 7.557 3.205 1.00 0.00 C ATOM 0 H LEU A 10 5.264 4.600 2.396 1.00 0.00 H new ATOM 0 HA LEU A 10 6.743 6.951 3.041 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.739 5.166 4.255 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.928 5.705 5.423 1.00 0.00 H new ATOM 0 HG LEU A 10 4.105 7.337 5.347 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.367 9.383 4.750 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.389 8.236 5.648 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.565 8.392 3.884 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.565 8.534 3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.745 7.528 2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.290 6.784 3.073 1.00 0.00 H new ATOM 159 N GLY A 11 8.213 4.153 3.425 1.00 0.00 N ATOM 160 CA GLY A 11 9.439 3.494 3.862 1.00 0.00 C ATOM 161 C GLY A 11 10.578 3.885 2.949 1.00 0.00 C ATOM 162 O GLY A 11 11.671 4.209 3.411 1.00 0.00 O ATOM 0 H GLY A 11 7.677 3.634 2.730 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.670 3.777 4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.306 2.412 3.851 1.00 0.00 H new ATOM 166 N ALA A 12 10.309 3.885 1.652 1.00 0.00 N ATOM 167 CA ALA A 12 11.325 4.284 0.696 1.00 0.00 C ATOM 168 C ALA A 12 11.925 5.591 1.178 1.00 0.00 C ATOM 169 O ALA A 12 13.140 5.743 1.261 1.00 0.00 O ATOM 170 CB ALA A 12 10.710 4.485 -0.690 1.00 0.00 C ATOM 0 H ALA A 12 9.413 3.618 1.245 1.00 0.00 H new ATOM 0 HA ALA A 12 12.088 3.509 0.620 1.00 0.00 H new ATOM 0 HB1 ALA A 12 11.487 4.784 -1.393 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.256 3.552 -1.025 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.947 5.262 -0.640 1.00 0.00 H new ATOM 176 N LEU A 13 11.047 6.521 1.537 1.00 0.00 N ATOM 177 CA LEU A 13 11.483 7.808 2.049 1.00 0.00 C ATOM 178 C LEU A 13 12.490 7.604 3.174 1.00 0.00 C ATOM 179 O LEU A 13 13.501 8.298 3.243 1.00 0.00 O ATOM 180 CB LEU A 13 10.285 8.596 2.576 1.00 0.00 C ATOM 181 CG LEU A 13 10.772 9.829 3.357 1.00 0.00 C ATOM 182 CD1 LEU A 13 11.374 10.865 2.392 1.00 0.00 C ATOM 183 CD2 LEU A 13 9.594 10.452 4.100 1.00 0.00 C ATOM 0 H LEU A 13 10.035 6.406 1.482 1.00 0.00 H new ATOM 0 HA LEU A 13 11.952 8.367 1.239 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.650 8.907 1.747 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.677 7.962 3.222 1.00 0.00 H new ATOM 0 HG LEU A 13 11.538 9.521 4.069 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.715 11.733 2.956 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.218 10.422 1.863 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.616 11.175 1.672 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.935 11.326 4.655 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.830 10.752 3.383 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.175 9.723 4.793 1.00 0.00 H new ATOM 195 N LYS A 14 12.216 6.644 4.055 1.00 0.00 N ATOM 196 CA LYS A 14 13.118 6.370 5.168 1.00 0.00 C ATOM 197 C LYS A 14 14.443 5.806 4.655 1.00 0.00 C ATOM 198 O LYS A 14 15.453 5.829 5.359 1.00 0.00 O ATOM 199 CB LYS A 14 12.470 5.377 6.143 1.00 0.00 C ATOM 200 CG LYS A 14 11.673 6.135 7.213 1.00 0.00 C ATOM 201 CD LYS A 14 10.793 7.210 6.558 1.00 0.00 C ATOM 202 CE LYS A 14 9.533 7.420 7.401 1.00 0.00 C ATOM 203 NZ LYS A 14 8.575 6.308 7.146 1.00 0.00 N1+ ATOM 0 H LYS A 14 11.387 6.050 4.020 1.00 0.00 H new ATOM 0 HA LYS A 14 13.314 7.306 5.692 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.812 4.699 5.600 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.238 4.765 6.616 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.051 5.438 7.775 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.356 6.598 7.925 1.00 0.00 H new ATOM 0 HD2 LYS A 14 11.346 8.145 6.472 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.521 6.906 5.547 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.792 7.456 8.459 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.072 8.376 7.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.632 6.576 7.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.528 6.118 6.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.896 5.453 7.643 1.00 0.00 H new ATOM 217 N ASN A 15 14.430 5.298 3.428 1.00 0.00 N ATOM 218 CA ASN A 15 15.634 4.727 2.832 1.00 0.00 C ATOM 219 C ASN A 15 16.467 5.813 2.168 1.00 0.00 C ATOM 220 O ASN A 15 17.663 5.636 1.936 1.00 0.00 O ATOM 221 CB ASN A 15 15.251 3.674 1.786 1.00 0.00 C ATOM 222 CG ASN A 15 16.495 3.174 1.060 1.00 0.00 C ATOM 223 OD1 ASN A 15 17.255 2.374 1.607 1.00 0.00 O ATOM 224 ND2 ASN A 15 16.740 3.587 -0.150 1.00 0.00 N ATOM 0 H ASN A 15 13.605 5.269 2.829 1.00 0.00 H new ATOM 0 HA ASN A 15 16.221 4.261 3.624 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.743 2.839 2.269 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.550 4.102 1.069 1.00 0.00 H new ATOM 0 HD21 ASN A 15 17.563 3.248 -0.648 1.00 0.00 H new ATOM 0 HD22 ASN A 15 16.109 4.250 -0.600 1.00 0.00 H new ATOM 231 N LEU A 16 15.830 6.926 1.844 1.00 0.00 N ATOM 232 CA LEU A 16 16.529 8.021 1.181 1.00 0.00 C ATOM 233 C LEU A 16 16.985 9.088 2.175 1.00 0.00 C ATOM 234 O LEU A 16 18.011 9.739 1.971 1.00 0.00 O ATOM 235 CB LEU A 16 15.619 8.653 0.125 1.00 0.00 C ATOM 236 CG LEU A 16 14.981 7.551 -0.727 1.00 0.00 C ATOM 237 CD1 LEU A 16 13.946 8.163 -1.669 1.00 0.00 C ATOM 238 CD2 LEU A 16 16.068 6.844 -1.546 1.00 0.00 C ATOM 0 H LEU A 16 14.841 7.097 2.026 1.00 0.00 H new ATOM 0 HA LEU A 16 17.418 7.608 0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.844 9.249 0.607 1.00 0.00 H new ATOM 0 HB3 LEU A 16 16.194 9.329 -0.508 1.00 0.00 H new ATOM 0 HG LEU A 16 14.490 6.828 -0.075 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.494 7.377 -2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 16 13.172 8.662 -1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.432 8.888 -2.322 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.615 6.060 -2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.561 7.566 -2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.802 6.403 -0.872 1.00 0.00 H new ATOM 250 N ILE A 17 16.221 9.271 3.238 1.00 0.00 N ATOM 251 CA ILE A 17 16.554 10.275 4.247 1.00 0.00 C ATOM 252 C ILE A 17 17.322 9.646 5.404 1.00 0.00 C ATOM 253 O ILE A 17 18.287 10.224 5.914 1.00 0.00 O ATOM 254 CB ILE A 17 15.267 10.932 4.766 1.00 0.00 C ATOM 255 CG1 ILE A 17 15.629 12.092 5.700 1.00 0.00 C ATOM 256 CG2 ILE A 17 14.429 9.910 5.541 1.00 0.00 C ATOM 257 CD1 ILE A 17 14.359 12.844 6.108 1.00 0.00 C ATOM 0 H ILE A 17 15.369 8.743 3.429 1.00 0.00 H new ATOM 0 HA ILE A 17 17.189 11.033 3.788 1.00 0.00 H new ATOM 0 HB ILE A 17 14.691 11.301 3.917 1.00 0.00 H new ATOM 0 HG12 ILE A 17 16.139 11.713 6.586 1.00 0.00 H new ATOM 0 HG13 ILE A 17 16.320 12.771 5.201 1.00 0.00 H new ATOM 0 HG21 ILE A 17 13.519 10.387 5.905 1.00 0.00 H new ATOM 0 HG22 ILE A 17 14.167 9.081 4.884 1.00 0.00 H new ATOM 0 HG23 ILE A 17 15.004 9.534 6.387 1.00 0.00 H new ATOM 0 HD11 ILE A 17 14.621 13.668 6.772 1.00 0.00 H new ATOM 0 HD12 ILE A 17 13.867 13.238 5.218 1.00 0.00 H new ATOM 0 HD13 ILE A 17 13.683 12.163 6.625 1.00 0.00 H new