USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 115 hydrogens (2 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 PHE N :NH3+ 156:sc= 0.115 (180deg=0.00919) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 6 ASN : amide:sc= -0.0593 K(o=-0.059,f=-0.72) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.837 -3.816 -3.610 1.00 0.00 N ATOM 2 CA PHE A 1 2.829 -3.505 -4.687 1.00 0.00 C ATOM 3 C PHE A 1 4.324 -3.884 -4.395 1.00 0.00 C ATOM 4 O PHE A 1 5.148 -3.792 -5.308 1.00 0.00 O ATOM 5 CB PHE A 1 2.717 -1.999 -5.084 1.00 0.00 C ATOM 6 CG PHE A 1 1.361 -1.526 -5.644 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.005 -1.782 -6.972 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.459 -0.854 -4.810 1.00 0.00 C ATOM 9 CE1 PHE A 1 -0.240 -1.384 -7.456 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.783 -0.454 -5.296 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.134 -0.722 -6.616 1.00 0.00 C ATOM 0 H1 PHE A 1 1.010 -3.193 -3.709 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.535 -4.808 -3.692 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.276 -3.664 -2.679 1.00 0.00 H new ATOM 0 HA PHE A 1 2.552 -4.159 -5.514 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.950 -1.398 -4.205 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.485 -1.786 -5.828 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.698 -2.291 -7.626 1.00 0.00 H new ATOM 0 HD2 PHE A 1 0.728 -0.645 -3.785 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.512 -1.588 -8.481 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.474 0.065 -4.648 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.100 -0.417 -6.990 1.00 0.00 H new ATOM 22 N GLN A 2 4.710 -4.236 -3.147 1.00 0.00 N ATOM 23 CA GLN A 2 6.138 -4.250 -2.678 1.00 0.00 C ATOM 24 C GLN A 2 6.932 -2.903 -2.872 1.00 0.00 C ATOM 25 O GLN A 2 8.104 -2.872 -3.261 1.00 0.00 O ATOM 26 CB GLN A 2 6.887 -5.533 -3.147 1.00 0.00 C ATOM 27 CG GLN A 2 6.381 -6.875 -2.540 1.00 0.00 C ATOM 28 CD GLN A 2 5.714 -7.829 -3.536 1.00 0.00 C ATOM 29 OE1 GLN A 2 4.530 -7.735 -3.837 1.00 0.00 O ATOM 30 NE2 GLN A 2 6.440 -8.786 -4.064 1.00 0.00 N ATOM 0 H GLN A 2 4.047 -4.521 -2.426 1.00 0.00 H new ATOM 0 HA GLN A 2 6.087 -4.310 -1.591 1.00 0.00 H new ATOM 0 HB2 GLN A 2 6.814 -5.597 -4.233 1.00 0.00 H new ATOM 0 HB3 GLN A 2 7.944 -5.422 -2.905 1.00 0.00 H new ATOM 0 HG2 GLN A 2 7.225 -7.388 -2.079 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.671 -6.651 -1.744 1.00 0.00 H new ATOM 0 HE21 GLN A 2 7.426 -8.872 -3.819 1.00 0.00 H new ATOM 0 HE22 GLN A 2 6.018 -9.444 -4.719 1.00 0.00 H new ATOM 39 N TRP A 3 6.279 -1.779 -2.530 1.00 0.00 N ATOM 40 CA TRP A 3 6.823 -0.405 -2.698 1.00 0.00 C ATOM 41 C TRP A 3 7.779 0.021 -1.538 1.00 0.00 C ATOM 42 O TRP A 3 7.400 0.751 -0.618 1.00 0.00 O ATOM 43 CB TRP A 3 5.644 0.584 -2.976 1.00 0.00 C ATOM 44 CG TRP A 3 4.384 0.615 -2.080 1.00 0.00 C ATOM 45 CD1 TRP A 3 4.206 0.030 -0.807 1.00 0.00 C ATOM 46 CD2 TRP A 3 3.163 1.192 -2.386 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.890 0.181 -0.332 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.265 0.917 -1.324 1.00 0.00 C ATOM 49 CE3 TRP A 3 2.742 1.963 -3.501 1.00 0.00 C ATOM 50 CZ2 TRP A 3 0.937 1.400 -1.374 1.00 0.00 C ATOM 51 CZ3 TRP A 3 1.430 2.438 -3.523 1.00 0.00 C ATOM 52 CH2 TRP A 3 0.539 2.159 -2.477 1.00 0.00 C ATOM 0 H TRP A 3 5.344 -1.791 -2.122 1.00 0.00 H new ATOM 0 HA TRP A 3 7.476 -0.381 -3.570 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.065 1.589 -2.965 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.304 0.393 -3.994 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.989 -0.475 -0.261 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.491 -0.169 0.539 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.421 2.177 -4.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.243 1.186 -0.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.095 3.031 -4.361 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.472 2.537 -2.525 1.00 0.00 H new ATOM 63 N GLN A 4 9.035 -0.456 -1.607 1.00 0.00 N ATOM 64 CA GLN A 4 10.051 -0.231 -0.543 1.00 0.00 C ATOM 65 C GLN A 4 11.281 0.548 -1.111 1.00 0.00 C ATOM 66 O GLN A 4 11.410 1.740 -0.822 1.00 0.00 O ATOM 67 CB GLN A 4 10.315 -1.603 0.143 1.00 0.00 C ATOM 68 CG GLN A 4 11.128 -1.537 1.461 1.00 0.00 C ATOM 69 CD GLN A 4 11.262 -2.886 2.187 1.00 0.00 C ATOM 70 OE1 GLN A 4 11.307 -3.961 1.599 1.00 0.00 O ATOM 71 NE2 GLN A 4 11.352 -2.882 3.495 1.00 0.00 N ATOM 0 H GLN A 4 9.380 -1.006 -2.394 1.00 0.00 H new ATOM 0 HA GLN A 4 9.710 0.434 0.251 1.00 0.00 H new ATOM 0 HB2 GLN A 4 9.356 -2.078 0.350 1.00 0.00 H new ATOM 0 HB3 GLN A 4 10.844 -2.246 -0.560 1.00 0.00 H new ATOM 0 HG2 GLN A 4 12.125 -1.155 1.241 1.00 0.00 H new ATOM 0 HG3 GLN A 4 10.653 -0.821 2.132 1.00 0.00 H new ATOM 0 HE21 GLN A 4 11.317 -2.000 4.006 1.00 0.00 H new ATOM 0 HE22 GLN A 4 11.457 -3.761 4.002 1.00 0.00 H new ATOM 80 N ARG A 5 12.171 -0.081 -1.910 1.00 0.00 N ATOM 81 CA ARG A 5 13.311 0.628 -2.576 1.00 0.00 C ATOM 82 C ARG A 5 13.543 0.153 -4.057 1.00 0.00 C ATOM 83 O ARG A 5 14.640 -0.283 -4.411 1.00 0.00 O ATOM 84 CB ARG A 5 14.585 0.524 -1.674 1.00 0.00 C ATOM 85 CG ARG A 5 14.648 1.545 -0.513 1.00 0.00 C ATOM 86 CD ARG A 5 15.910 1.409 0.366 1.00 0.00 C ATOM 87 NE ARG A 5 16.122 2.620 1.214 1.00 0.00 N ATOM 88 CZ ARG A 5 15.474 2.912 2.344 1.00 0.00 C ATOM 89 NH1 ARG A 5 14.573 2.132 2.886 1.00 0.00 N ATOM 90 NH2 ARG A 5 15.749 4.038 2.938 1.00 0.00 N ATOM 0 H ARG A 5 12.131 -1.079 -2.116 1.00 0.00 H new ATOM 0 HA ARG A 5 13.059 1.684 -2.675 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.636 -0.482 -1.257 1.00 0.00 H new ATOM 0 HB3 ARG A 5 15.467 0.654 -2.301 1.00 0.00 H new ATOM 0 HG2 ARG A 5 14.610 2.553 -0.925 1.00 0.00 H new ATOM 0 HG3 ARG A 5 13.765 1.424 0.114 1.00 0.00 H new ATOM 0 HD2 ARG A 5 15.817 0.530 1.003 1.00 0.00 H new ATOM 0 HD3 ARG A 5 16.782 1.252 -0.269 1.00 0.00 H new ATOM 0 HE ARG A 5 16.828 3.286 0.900 1.00 0.00 H new ATOM 0 HH11 ARG A 5 14.332 1.246 2.442 1.00 0.00 H new ATOM 0 HH12 ARG A 5 14.112 2.411 3.752 1.00 0.00 H new ATOM 0 HH21 ARG A 5 16.443 4.669 2.538 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.270 4.289 3.803 1.00 0.00 H new ATOM 104 N ASN A 6 12.533 0.303 -4.941 1.00 0.00 N ATOM 105 CA ASN A 6 12.684 0.108 -6.421 1.00 0.00 C ATOM 106 C ASN A 6 11.487 0.783 -7.181 1.00 0.00 C ATOM 107 O ASN A 6 10.586 0.100 -7.680 1.00 0.00 O ATOM 108 CB ASN A 6 12.853 -1.402 -6.810 1.00 0.00 C ATOM 109 CG ASN A 6 14.291 -1.908 -6.971 1.00 0.00 C ATOM 110 OD1 ASN A 6 15.201 -1.202 -7.393 1.00 0.00 O ATOM 111 ND2 ASN A 6 14.536 -3.170 -6.714 1.00 0.00 N ATOM 0 H ASN A 6 11.587 0.562 -4.661 1.00 0.00 H new ATOM 0 HA ASN A 6 13.606 0.600 -6.732 1.00 0.00 H new ATOM 0 HB2 ASN A 6 12.361 -2.008 -6.049 1.00 0.00 H new ATOM 0 HB3 ASN A 6 12.323 -1.575 -7.747 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.471 -3.549 -6.866 1.00 0.00 H new ATOM 0 HD22 ASN A 6 13.792 -3.773 -6.362 1.00 0.00 H new ATOM 118 N ILE A 7 11.479 2.127 -7.293 1.00 0.00 N ATOM 119 CA ILE A 7 10.433 2.886 -8.056 1.00 0.00 C ATOM 120 C ILE A 7 11.184 3.914 -8.974 1.00 0.00 C ATOM 121 O ILE A 7 11.435 5.060 -8.587 1.00 0.00 O ATOM 122 CB ILE A 7 9.336 3.487 -7.091 1.00 0.00 C ATOM 123 CG1 ILE A 7 8.441 2.403 -6.397 1.00 0.00 C ATOM 124 CG2 ILE A 7 8.381 4.503 -7.775 1.00 0.00 C ATOM 125 CD1 ILE A 7 8.462 2.448 -4.862 1.00 0.00 C ATOM 0 H ILE A 7 12.186 2.725 -6.865 1.00 0.00 H new ATOM 0 HA ILE A 7 9.846 2.240 -8.708 1.00 0.00 H new ATOM 0 HB ILE A 7 9.940 4.000 -6.343 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.413 2.526 -6.738 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.769 1.416 -6.724 1.00 0.00 H new ATOM 0 HG21 ILE A 7 7.658 4.870 -7.047 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.960 5.340 -8.165 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.855 4.013 -8.594 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.816 1.664 -4.466 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.481 2.292 -4.507 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.104 3.420 -4.522 1.00 0.00 H new ATOM 137 N ARG A 8 11.535 3.494 -10.206 1.00 0.00 N ATOM 138 CA ARG A 8 12.131 4.392 -11.248 1.00 0.00 C ATOM 139 C ARG A 8 11.551 4.188 -12.702 1.00 0.00 C ATOM 140 O ARG A 8 12.280 4.314 -13.691 1.00 0.00 O ATOM 141 CB ARG A 8 13.693 4.275 -11.186 1.00 0.00 C ATOM 142 CG ARG A 8 14.441 5.368 -10.373 1.00 0.00 C ATOM 143 CD ARG A 8 15.799 5.710 -11.021 1.00 0.00 C ATOM 144 NE ARG A 8 16.685 6.479 -10.106 1.00 0.00 N ATOM 145 CZ ARG A 8 17.923 6.880 -10.409 1.00 0.00 C ATOM 146 NH1 ARG A 8 18.442 6.787 -11.611 1.00 0.00 N ATOM 147 NH2 ARG A 8 18.658 7.392 -9.465 1.00 0.00 N ATOM 0 H ARG A 8 11.419 2.530 -10.518 1.00 0.00 H new ATOM 0 HA ARG A 8 11.836 5.414 -11.011 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.945 3.303 -10.762 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.076 4.287 -12.206 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.826 6.266 -10.314 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.599 5.022 -9.352 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.300 4.788 -11.318 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.630 6.288 -11.930 1.00 0.00 H new ATOM 0 HE ARG A 8 16.322 6.717 -9.183 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.893 6.391 -12.374 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.394 7.111 -11.782 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.286 7.480 -8.519 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.607 7.706 -9.671 1.00 0.00 H new ATOM 161 N LYS A 9 10.236 3.944 -12.866 1.00 0.00 N ATOM 162 CA LYS A 9 9.571 3.902 -14.210 1.00 0.00 C ATOM 163 C LYS A 9 8.244 4.740 -14.191 1.00 0.00 C ATOM 164 O LYS A 9 7.150 4.248 -14.478 1.00 0.00 O ATOM 165 CB LYS A 9 9.400 2.428 -14.702 1.00 0.00 C ATOM 166 CG LYS A 9 10.667 1.737 -15.276 1.00 0.00 C ATOM 167 CD LYS A 9 11.486 0.913 -14.255 1.00 0.00 C ATOM 168 CE LYS A 9 12.893 0.517 -14.743 1.00 0.00 C ATOM 169 NZ LYS A 9 12.863 -0.635 -15.667 1.00 0.00 N ATOM 0 H LYS A 9 9.599 3.771 -12.088 1.00 0.00 H new ATOM 0 HA LYS A 9 10.211 4.379 -14.952 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.034 1.830 -13.867 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.626 2.412 -15.469 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.365 1.079 -16.091 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.315 2.501 -15.706 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.582 1.489 -13.335 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.932 0.008 -14.008 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.355 1.369 -15.243 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.518 0.274 -13.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.832 -0.864 -15.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.447 -1.457 -15.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.289 -0.396 -16.501 1.00 0.00 H new ATOM 182 N VAL A 10 8.370 6.036 -13.851 1.00 0.00 N ATOM 183 CA VAL A 10 7.223 6.991 -13.728 1.00 0.00 C ATOM 184 C VAL A 10 7.706 8.474 -13.904 1.00 0.00 C ATOM 185 O VAL A 10 7.261 9.154 -14.831 1.00 0.00 O ATOM 186 CB VAL A 10 6.321 6.697 -12.470 1.00 0.00 C ATOM 187 CG1 VAL A 10 7.011 6.792 -11.088 1.00 0.00 C ATOM 188 CG2 VAL A 10 5.029 7.541 -12.444 1.00 0.00 C ATOM 0 H VAL A 10 9.273 6.466 -13.650 1.00 0.00 H new ATOM 0 HA VAL A 10 6.535 6.826 -14.557 1.00 0.00 H new ATOM 0 HB VAL A 10 6.081 5.644 -12.618 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.287 6.569 -10.304 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.831 6.075 -11.040 1.00 0.00 H new ATOM 0 HG13 VAL A 10 7.402 7.799 -10.945 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.450 7.293 -11.554 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.286 8.600 -12.426 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.436 7.327 -13.333 1.00 0.00 H new ATOM 198 N ARG A 11 8.616 8.970 -13.042 1.00 0.00 N ATOM 199 CA ARG A 11 9.219 10.328 -13.169 1.00 0.00 C ATOM 200 C ARG A 11 10.337 10.416 -14.259 1.00 0.00 C ATOM 201 O ARG A 11 10.256 11.241 -15.167 1.00 0.00 O ATOM 202 CB ARG A 11 9.721 10.772 -11.765 1.00 0.00 C ATOM 203 CG ARG A 11 8.620 11.227 -10.765 1.00 0.00 C ATOM 204 CD ARG A 11 8.789 10.669 -9.330 1.00 0.00 C ATOM 205 NE ARG A 11 8.688 11.724 -8.285 1.00 0.00 N ATOM 206 CZ ARG A 11 8.790 11.508 -6.967 1.00 0.00 C ATOM 207 NH1 ARG A 11 8.897 10.316 -6.417 1.00 0.00 N ATOM 208 NH2 ARG A 11 8.785 12.529 -6.150 1.00 0.00 N ATOM 0 H ARG A 11 8.959 8.447 -12.236 1.00 0.00 H new ATOM 0 HA ARG A 11 8.452 11.017 -13.521 1.00 0.00 H new ATOM 0 HB2 ARG A 11 10.271 9.944 -11.318 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.428 11.591 -11.895 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.615 12.316 -10.720 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.648 10.919 -11.149 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.028 9.910 -9.148 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.757 10.175 -9.249 1.00 0.00 H new ATOM 0 HE ARG A 11 8.529 12.683 -8.596 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.906 9.482 -7.004 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.971 10.227 -5.404 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.704 13.477 -6.519 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.862 12.378 -5.144 1.00 0.00 H new HETATM 222 N NH2 A 12 11.403 9.621 -14.224 1.00 0.00 N TER 225 NH2 A 12