USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 109 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 141:sc= -0.493 (180deg=-0.812) USER MOD Single : A 3 ASN : amide:sc= -0.151 X(o=-0.15,f=0) USER MOD Single : A 4 THR OG1 : rot -54:sc= 0.881 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0876 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.512 -0.016 -0.070 1.00 0.00 N ATOM 2 CA MET A 1 2.251 -0.206 -1.313 1.00 0.00 C ATOM 3 C MET A 1 3.311 -1.292 -1.156 1.00 0.00 C ATOM 4 O MET A 1 4.341 -1.266 -1.827 1.00 0.00 O ATOM 5 CB MET A 1 2.908 1.106 -1.746 1.00 0.00 C ATOM 6 CG MET A 1 1.913 2.171 -2.178 1.00 0.00 C ATOM 7 SD MET A 1 1.448 2.023 -3.914 1.00 0.00 S ATOM 8 CE MET A 1 0.675 3.615 -4.194 1.00 0.00 C ATOM 0 H1 MET A 1 1.327 0.997 0.072 1.00 0.00 H new ATOM 0 H2 MET A 1 0.609 -0.529 -0.121 1.00 0.00 H new ATOM 0 H3 MET A 1 2.073 -0.380 0.726 1.00 0.00 H new ATOM 0 HA MET A 1 1.545 -0.522 -2.081 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.506 1.493 -0.921 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.593 0.905 -2.570 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.019 2.100 -1.559 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.344 3.157 -2.004 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.333 3.677 -5.227 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.176 3.729 -3.523 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.397 4.409 -4.002 1.00 0.00 H new ATOM 18 N GLU A 2 3.049 -2.243 -0.264 1.00 0.00 N ATOM 19 CA GLU A 2 3.983 -3.336 -0.019 1.00 0.00 C ATOM 20 C GLU A 2 5.310 -2.808 0.517 1.00 0.00 C ATOM 21 O GLU A 2 6.367 -3.383 0.262 1.00 0.00 O ATOM 22 CB GLU A 2 4.220 -4.132 -1.305 1.00 0.00 C ATOM 23 CG GLU A 2 2.942 -4.480 -2.049 1.00 0.00 C ATOM 24 CD GLU A 2 3.102 -5.691 -2.948 1.00 0.00 C ATOM 25 OE1 GLU A 2 4.253 -6.021 -3.300 1.00 0.00 O ATOM 26 OE2 GLU A 2 2.074 -6.308 -3.299 1.00 0.00 O ATOM 0 H GLU A 2 2.200 -2.278 0.300 1.00 0.00 H new ATOM 0 HA GLU A 2 3.544 -3.994 0.731 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.869 -3.556 -1.965 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.750 -5.052 -1.060 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.147 -4.670 -1.328 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.631 -3.625 -2.649 1.00 0.00 H new ATOM 33 N ASN A 3 5.246 -1.709 1.262 1.00 0.00 N ATOM 34 CA ASN A 3 6.442 -1.102 1.834 1.00 0.00 C ATOM 35 C ASN A 3 6.209 -0.706 3.289 1.00 0.00 C ATOM 36 O ASN A 3 5.145 -0.965 3.852 1.00 0.00 O ATOM 37 CB ASN A 3 6.855 0.126 1.019 1.00 0.00 C ATOM 38 CG ASN A 3 7.526 -0.247 -0.289 1.00 0.00 C ATOM 39 OD1 ASN A 3 8.658 -0.730 -0.303 1.00 0.00 O ATOM 40 ND2 ASN A 3 6.828 -0.023 -1.396 1.00 0.00 N ATOM 0 H ASN A 3 4.378 -1.221 1.484 1.00 0.00 H new ATOM 0 HA ASN A 3 7.245 -1.839 1.801 1.00 0.00 H new ATOM 0 HB2 ASN A 3 5.974 0.734 0.812 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.534 0.740 1.611 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.227 -0.253 -2.306 1.00 0.00 H new ATOM 0 HD22 ASN A 3 5.893 0.379 -1.336 1.00 0.00 H new ATOM 47 N THR A 4 7.212 -0.076 3.893 1.00 0.00 N ATOM 48 CA THR A 4 7.117 0.355 5.282 1.00 0.00 C ATOM 49 C THR A 4 7.689 1.757 5.462 1.00 0.00 C ATOM 50 O THR A 4 8.440 2.014 6.403 1.00 0.00 O ATOM 51 CB THR A 4 7.857 -0.614 6.223 1.00 0.00 C ATOM 52 OG1 THR A 4 7.711 -0.186 7.581 1.00 0.00 O ATOM 53 CG2 THR A 4 9.334 -0.692 5.866 1.00 0.00 C ATOM 0 H THR A 4 8.099 0.147 3.442 1.00 0.00 H new ATOM 0 HA THR A 4 6.058 0.361 5.540 1.00 0.00 H new ATOM 0 HB THR A 4 7.418 -1.605 6.106 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.000 0.747 7.663 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.836 -1.382 6.544 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.442 -1.047 4.841 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.783 0.297 5.957 1.00 0.00 H new ATOM 61 N SER A 5 7.328 2.659 4.556 1.00 0.00 N ATOM 62 CA SER A 5 7.808 4.035 4.614 1.00 0.00 C ATOM 63 C SER A 5 6.690 5.015 4.272 1.00 0.00 C ATOM 64 O SER A 5 6.340 5.879 5.076 1.00 0.00 O ATOM 65 CB SER A 5 8.983 4.228 3.654 1.00 0.00 C ATOM 66 OG SER A 5 8.638 3.828 2.339 1.00 0.00 O ATOM 0 H SER A 5 6.705 2.462 3.773 1.00 0.00 H new ATOM 0 HA SER A 5 8.143 4.235 5.632 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.286 5.275 3.651 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.839 3.649 4.001 1.00 0.00 H new ATOM 0 HG SER A 5 9.405 3.963 1.744 1.00 0.00 H new ATOM 72 N ILE A 6 6.135 4.874 3.073 1.00 0.00 N ATOM 73 CA ILE A 6 5.056 5.746 2.624 1.00 0.00 C ATOM 74 C ILE A 6 3.708 5.271 3.156 1.00 0.00 C ATOM 75 O ILE A 6 2.946 6.049 3.732 1.00 0.00 O ATOM 76 CB ILE A 6 4.992 5.817 1.087 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.357 6.207 0.516 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.925 6.807 0.646 1.00 0.00 C ATOM 79 CD1 ILE A 6 6.864 7.541 1.018 1.00 0.00 C ATOM 0 H ILE A 6 6.414 4.165 2.395 1.00 0.00 H new ATOM 0 HA ILE A 6 5.270 6.740 3.017 1.00 0.00 H new ATOM 0 HB ILE A 6 4.726 4.832 0.703 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.082 5.433 0.769 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.291 6.239 -0.572 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.892 6.846 -0.443 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.954 6.490 1.027 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.163 7.796 1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.836 7.752 0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.159 8.325 0.742 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.963 7.508 2.103 1.00 0.00 H new ATOM 91 N THR A 7 3.419 3.988 2.961 1.00 0.00 N ATOM 92 CA THR A 7 2.164 3.409 3.422 1.00 0.00 C ATOM 93 C THR A 7 2.005 3.569 4.929 1.00 0.00 C ATOM 94 O THR A 7 0.888 3.673 5.437 1.00 0.00 O ATOM 95 CB THR A 7 2.070 1.914 3.063 1.00 0.00 C ATOM 96 OG1 THR A 7 0.765 1.416 3.376 1.00 0.00 O ATOM 97 CG2 THR A 7 3.119 1.110 3.817 1.00 0.00 C ATOM 0 H THR A 7 4.038 3.330 2.487 1.00 0.00 H new ATOM 0 HA THR A 7 1.363 3.948 2.916 1.00 0.00 H new ATOM 0 HB THR A 7 2.252 1.808 1.994 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.713 0.465 3.143 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.034 0.057 3.548 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.113 1.472 3.555 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.963 1.224 4.890 1.00 0.00 H new ATOM 105 N ILE A 8 3.127 3.589 5.639 1.00 0.00 N ATOM 106 CA ILE A 8 3.111 3.739 7.089 1.00 0.00 C ATOM 107 C ILE A 8 3.107 5.210 7.490 1.00 0.00 C ATOM 108 O ILE A 8 2.530 5.583 8.511 1.00 0.00 O ATOM 109 CB ILE A 8 4.322 3.045 7.740 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.623 3.708 7.285 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.330 1.562 7.399 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.096 4.809 8.210 1.00 0.00 C ATOM 0 H ILE A 8 4.059 3.503 5.234 1.00 0.00 H new ATOM 0 HA ILE A 8 2.196 3.265 7.445 1.00 0.00 H new ATOM 0 HB ILE A 8 4.242 3.149 8.822 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.401 2.949 7.209 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.481 4.120 6.286 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.192 1.086 7.866 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.415 1.099 7.768 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.389 1.438 6.318 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.023 5.234 7.826 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.336 5.588 8.267 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.270 4.399 9.205 1.00 0.00 H new ATOM 124 N GLU A 9 3.752 6.041 6.678 1.00 0.00 N ATOM 125 CA GLU A 9 3.821 7.472 6.948 1.00 0.00 C ATOM 126 C GLU A 9 2.438 8.111 6.856 1.00 0.00 C ATOM 127 O GLU A 9 2.137 9.071 7.566 1.00 0.00 O ATOM 128 CB GLU A 9 4.776 8.154 5.965 1.00 0.00 C ATOM 129 CG GLU A 9 4.727 9.671 6.022 1.00 0.00 C ATOM 130 CD GLU A 9 5.163 10.219 7.367 1.00 0.00 C ATOM 131 OE1 GLU A 9 4.434 11.063 7.929 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.234 9.804 7.857 1.00 0.00 O ATOM 0 H GLU A 9 4.234 5.748 5.828 1.00 0.00 H new ATOM 0 HA GLU A 9 4.198 7.606 7.962 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.794 7.824 6.172 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.535 7.829 4.953 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.368 10.081 5.242 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.712 10.006 5.809 1.00 0.00 H new ATOM 139 N PHE A 10 1.601 7.571 5.976 1.00 0.00 N ATOM 140 CA PHE A 10 0.251 8.088 5.789 1.00 0.00 C ATOM 141 C PHE A 10 -0.730 7.402 6.735 1.00 0.00 C ATOM 142 O PHE A 10 -1.527 8.059 7.405 1.00 0.00 O ATOM 143 CB PHE A 10 -0.198 7.890 4.340 1.00 0.00 C ATOM 144 CG PHE A 10 -1.521 8.530 4.029 1.00 0.00 C ATOM 145 CD1 PHE A 10 -2.566 7.778 3.519 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.719 9.884 4.247 1.00 0.00 C ATOM 147 CE1 PHE A 10 -3.784 8.364 3.231 1.00 0.00 C ATOM 148 CE2 PHE A 10 -2.935 10.476 3.962 1.00 0.00 C ATOM 149 CZ PHE A 10 -3.969 9.715 3.454 1.00 0.00 C ATOM 0 H PHE A 10 1.834 6.776 5.381 1.00 0.00 H new ATOM 0 HA PHE A 10 0.263 9.154 6.016 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.561 8.301 3.674 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.262 6.822 4.131 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.428 6.721 3.344 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.914 10.484 4.644 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.590 7.767 2.832 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.076 11.532 4.136 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.921 10.175 3.231 1.00 0.00 H new ATOM 159 N SER A 11 -0.666 6.075 6.784 1.00 0.00 N ATOM 160 CA SER A 11 -1.551 5.298 7.644 1.00 0.00 C ATOM 161 C SER A 11 -1.381 5.703 9.105 1.00 0.00 C ATOM 162 O SER A 11 -2.302 5.566 9.910 1.00 0.00 O ATOM 163 CB SER A 11 -1.271 3.803 7.482 1.00 0.00 C ATOM 164 OG SER A 11 -2.259 3.025 8.134 1.00 0.00 O ATOM 0 H SER A 11 -0.010 5.516 6.238 1.00 0.00 H new ATOM 0 HA SER A 11 -2.579 5.502 7.345 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.244 3.548 6.423 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.289 3.567 7.892 1.00 0.00 H new ATOM 0 HG SER A 11 -2.058 2.073 8.014 1.00 0.00 H new ATOM 170 N SER A 12 -0.195 6.202 9.441 1.00 0.00 N ATOM 171 CA SER A 12 0.098 6.623 10.805 1.00 0.00 C ATOM 172 C SER A 12 -0.246 8.096 11.005 1.00 0.00 C ATOM 173 O SER A 12 -0.948 8.460 11.949 1.00 0.00 O ATOM 174 CB SER A 12 1.574 6.385 11.129 1.00 0.00 C ATOM 175 OG SER A 12 1.845 6.641 12.496 1.00 0.00 O ATOM 0 H SER A 12 0.578 6.324 8.787 1.00 0.00 H new ATOM 0 HA SER A 12 -0.516 6.029 11.482 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.841 5.356 10.889 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.195 7.029 10.506 1.00 0.00 H new ATOM 0 HG SER A 12 2.795 6.480 12.677 1.00 0.00 H new ATOM 181 N LYS A 13 0.253 8.941 10.109 1.00 0.00 N ATOM 182 CA LYS A 13 -0.001 10.374 10.183 1.00 0.00 C ATOM 183 C LYS A 13 -1.495 10.657 10.301 1.00 0.00 C ATOM 184 O LYS A 13 -1.911 11.558 11.030 1.00 0.00 O ATOM 185 CB LYS A 13 0.566 11.078 8.948 1.00 0.00 C ATOM 186 CG LYS A 13 0.306 12.575 8.928 1.00 0.00 C ATOM 187 CD LYS A 13 1.152 13.273 7.877 1.00 0.00 C ATOM 188 CE LYS A 13 0.601 13.048 6.477 1.00 0.00 C ATOM 189 NZ LYS A 13 1.499 13.608 5.430 1.00 0.00 N ATOM 0 H LYS A 13 0.837 8.657 9.322 1.00 0.00 H new ATOM 0 HA LYS A 13 0.495 10.760 11.074 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.641 10.904 8.902 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.132 10.630 8.054 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.750 12.759 8.728 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.523 12.996 9.910 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.187 14.342 8.088 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.176 12.904 7.929 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.467 11.980 6.307 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.383 13.509 6.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.088 13.434 4.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.607 14.632 5.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.431 13.150 5.490 1.00 0.00 H new ATOM 203 N PHE A 14 -2.298 9.880 9.582 1.00 0.00 N ATOM 204 CA PHE A 14 -3.747 10.047 9.607 1.00 0.00 C ATOM 205 C PHE A 14 -4.452 8.712 9.387 1.00 0.00 C ATOM 206 O PHE A 14 -3.836 7.738 8.956 1.00 0.00 O ATOM 207 CB PHE A 14 -4.185 11.049 8.537 1.00 0.00 C ATOM 208 CG PHE A 14 -5.484 11.734 8.852 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.558 11.646 7.982 1.00 0.00 C ATOM 210 CD2 PHE A 14 -5.631 12.465 10.020 1.00 0.00 C ATOM 211 CE1 PHE A 14 -7.754 12.276 8.269 1.00 0.00 C ATOM 212 CE2 PHE A 14 -6.825 13.096 10.314 1.00 0.00 C ATOM 213 CZ PHE A 14 -7.888 13.001 9.437 1.00 0.00 C ATOM 0 H PHE A 14 -1.970 9.129 8.975 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.026 10.429 10.589 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.406 11.802 8.416 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.279 10.531 7.582 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.460 11.078 7.069 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -4.803 12.543 10.709 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.583 12.202 7.581 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.927 13.662 11.228 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.822 13.493 9.664 1.00 0.00 H new TER 223 PHE A 14