USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 113 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 PHE N :NH3+ -136:sc= 0.341 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.053) USER MOD Single : A 4 GLN : amide:sc= -0.0225 K(o=-0.022,f=-0.97) USER MOD Single : A 6 ASN : amide:sc=-0.00609 X(o=-0.0061,f=-0.35) USER MOD Single : A 9 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.0185) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.363 0.582 -0.174 1.00 0.00 N ATOM 2 CA PHE A 1 2.236 0.383 -1.384 1.00 0.00 C ATOM 3 C PHE A 1 2.484 -1.045 -1.973 1.00 0.00 C ATOM 4 O PHE A 1 2.772 -1.186 -3.162 1.00 0.00 O ATOM 5 CB PHE A 1 3.587 1.083 -1.065 1.00 0.00 C ATOM 6 CG PHE A 1 4.437 0.578 0.128 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.360 -0.461 -0.041 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.280 1.154 1.394 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.101 -0.926 1.043 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.022 0.688 2.477 1.00 0.00 C ATOM 11 CZ PHE A 1 5.931 -0.352 2.301 1.00 0.00 C ATOM 0 H1 PHE A 1 0.734 1.395 -0.330 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.792 -0.272 -0.014 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.960 0.761 0.659 1.00 0.00 H new ATOM 0 HA PHE A 1 1.657 0.810 -2.203 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.207 1.022 -1.959 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.377 2.139 -0.895 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.498 -0.904 -1.016 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.580 1.964 1.532 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.807 -1.732 0.908 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.892 1.133 3.452 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.505 -0.714 3.141 1.00 0.00 H new ATOM 21 N GLN A 2 2.371 -2.091 -1.150 1.00 0.00 N ATOM 22 CA GLN A 2 2.338 -3.513 -1.585 1.00 0.00 C ATOM 23 C GLN A 2 1.218 -3.928 -2.592 1.00 0.00 C ATOM 24 O GLN A 2 1.438 -4.833 -3.401 1.00 0.00 O ATOM 25 CB GLN A 2 2.340 -4.369 -0.284 1.00 0.00 C ATOM 26 CG GLN A 2 1.299 -4.008 0.817 1.00 0.00 C ATOM 27 CD GLN A 2 1.226 -5.015 1.971 1.00 0.00 C ATOM 28 OE1 GLN A 2 0.795 -6.152 1.824 1.00 0.00 O ATOM 29 NE2 GLN A 2 1.643 -4.648 3.160 1.00 0.00 N ATOM 0 H GLN A 2 2.298 -1.983 -0.138 1.00 0.00 H new ATOM 0 HA GLN A 2 3.220 -3.692 -2.200 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.183 -5.410 -0.566 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.334 -4.305 0.159 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.542 -3.026 1.222 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.314 -3.928 0.357 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.006 -3.706 3.305 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.604 -5.305 3.939 1.00 0.00 H new ATOM 38 N TRP A 3 0.037 -3.286 -2.552 1.00 0.00 N ATOM 39 CA TRP A 3 -1.098 -3.613 -3.451 1.00 0.00 C ATOM 40 C TRP A 3 -2.107 -2.454 -3.748 1.00 0.00 C ATOM 41 O TRP A 3 -3.269 -2.729 -4.054 1.00 0.00 O ATOM 42 CB TRP A 3 -1.784 -4.936 -2.990 1.00 0.00 C ATOM 43 CG TRP A 3 -2.041 -5.222 -1.502 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.511 -6.336 -0.838 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.838 -4.587 -0.571 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.993 -6.456 0.476 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.822 -5.361 0.617 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.596 -3.397 -0.635 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.607 -4.974 1.725 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.379 -3.045 0.460 1.00 0.00 C ATOM 51 CH2 TRP A 3 -4.383 -3.818 1.626 1.00 0.00 C ATOM 0 H TRP A 3 -0.163 -2.528 -1.900 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.656 -3.769 -4.435 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.748 -4.987 -3.495 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.179 -5.758 -3.373 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.810 -7.025 -1.286 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.781 -7.180 1.163 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.568 -2.773 -1.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.607 -5.561 2.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.995 -2.159 0.409 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.996 -3.516 2.462 1.00 0.00 H new ATOM 62 N GLN A 4 -1.703 -1.169 -3.776 1.00 0.00 N ATOM 63 CA GLN A 4 -2.655 -0.018 -3.941 1.00 0.00 C ATOM 64 C GLN A 4 -3.551 0.039 -5.234 1.00 0.00 C ATOM 65 O GLN A 4 -4.591 0.702 -5.238 1.00 0.00 O ATOM 66 CB GLN A 4 -1.906 1.311 -3.623 1.00 0.00 C ATOM 67 CG GLN A 4 -1.037 2.008 -4.704 1.00 0.00 C ATOM 68 CD GLN A 4 0.163 1.222 -5.233 1.00 0.00 C ATOM 69 OE1 GLN A 4 1.244 1.194 -4.659 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.012 0.562 -6.348 1.00 0.00 N ATOM 0 H GLN A 4 -0.727 -0.887 -3.688 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.442 -0.196 -3.208 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.656 2.033 -3.300 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.260 1.118 -2.767 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.680 2.257 -5.549 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.672 2.949 -4.293 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.915 0.590 -6.821 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.755 0.019 -6.745 1.00 0.00 H new ATOM 79 N ARG A 5 -3.169 -0.685 -6.300 1.00 0.00 N ATOM 80 CA ARG A 5 -4.056 -0.987 -7.459 1.00 0.00 C ATOM 81 C ARG A 5 -4.431 -2.511 -7.661 1.00 0.00 C ATOM 82 O ARG A 5 -5.051 -2.840 -8.675 1.00 0.00 O ATOM 83 CB ARG A 5 -3.319 -0.338 -8.674 1.00 0.00 C ATOM 84 CG ARG A 5 -4.126 -0.097 -9.975 1.00 0.00 C ATOM 85 CD ARG A 5 -4.955 1.205 -10.065 1.00 0.00 C ATOM 86 NE ARG A 5 -6.114 1.218 -9.130 1.00 0.00 N ATOM 87 CZ ARG A 5 -7.041 2.174 -9.060 1.00 0.00 C ATOM 88 NH1 ARG A 5 -7.108 3.184 -9.892 1.00 0.00 N ATOM 89 NH2 ARG A 5 -7.934 2.100 -8.115 1.00 0.00 N ATOM 0 H ARG A 5 -2.234 -1.083 -6.392 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.052 -0.573 -7.306 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.919 0.622 -8.347 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.467 -0.970 -8.923 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.428 -0.111 -10.812 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.805 -0.939 -10.112 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.310 2.057 -9.848 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.316 1.330 -11.086 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.207 0.430 -8.489 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.426 3.270 -10.646 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.842 3.884 -9.786 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.912 1.325 -7.452 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.655 2.817 -8.037 1.00 0.00 H new ATOM 103 N ASN A 6 -4.100 -3.450 -6.744 1.00 0.00 N ATOM 104 CA ASN A 6 -4.078 -4.915 -7.045 1.00 0.00 C ATOM 105 C ASN A 6 -4.683 -5.783 -5.892 1.00 0.00 C ATOM 106 O ASN A 6 -3.952 -6.450 -5.154 1.00 0.00 O ATOM 107 CB ASN A 6 -2.605 -5.327 -7.347 1.00 0.00 C ATOM 108 CG ASN A 6 -2.034 -4.859 -8.691 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.670 -4.942 -9.736 1.00 0.00 O ATOM 110 ND2 ASN A 6 -0.812 -4.390 -8.724 1.00 0.00 N ATOM 0 H ASN A 6 -3.842 -3.225 -5.783 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.711 -5.102 -7.912 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.970 -4.938 -6.551 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.538 -6.414 -7.306 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.401 -4.099 -9.611 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.271 -4.315 -7.863 1.00 0.00 H new ATOM 117 N ILE A 7 -6.023 -5.830 -5.770 1.00 0.00 N ATOM 118 CA ILE A 7 -6.721 -6.670 -4.730 1.00 0.00 C ATOM 119 C ILE A 7 -7.678 -7.730 -5.362 1.00 0.00 C ATOM 120 O ILE A 7 -7.627 -8.908 -5.013 1.00 0.00 O ATOM 121 CB ILE A 7 -7.447 -5.897 -3.558 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.324 -4.348 -3.484 1.00 0.00 C ATOM 123 CG2 ILE A 7 -7.097 -6.560 -2.204 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.989 -3.805 -2.962 1.00 0.00 C ATOM 0 H ILE A 7 -6.659 -5.304 -6.369 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.885 -7.174 -4.246 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.502 -6.005 -3.808 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.494 -3.942 -4.481 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.122 -3.970 -2.845 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.598 -6.026 -1.397 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.427 -7.599 -2.211 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.019 -6.523 -2.049 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.017 -2.715 -2.954 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.818 -4.171 -1.950 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.180 -4.142 -3.611 1.00 0.00 H new ATOM 136 N ARG A 8 -8.553 -7.325 -6.296 1.00 0.00 N ATOM 137 CA ARG A 8 -9.359 -8.270 -7.116 1.00 0.00 C ATOM 138 C ARG A 8 -8.567 -9.195 -8.100 1.00 0.00 C ATOM 139 O ARG A 8 -9.027 -10.308 -8.363 1.00 0.00 O ATOM 140 CB ARG A 8 -10.506 -7.487 -7.801 1.00 0.00 C ATOM 141 CG ARG A 8 -10.101 -6.292 -8.717 1.00 0.00 C ATOM 142 CD ARG A 8 -10.624 -6.338 -10.164 1.00 0.00 C ATOM 143 NE ARG A 8 -12.077 -6.017 -10.223 1.00 0.00 N ATOM 144 CZ ARG A 8 -12.763 -5.757 -11.339 1.00 0.00 C ATOM 145 NH1 ARG A 8 -12.243 -5.820 -12.542 1.00 0.00 N ATOM 146 NH2 ARG A 8 -14.016 -5.422 -11.233 1.00 0.00 N ATOM 0 H ARG A 8 -8.728 -6.343 -6.510 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.768 -9.004 -6.422 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -11.086 -8.190 -8.399 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.169 -7.108 -7.023 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.454 -5.370 -8.254 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.013 -6.237 -8.747 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.067 -5.629 -10.777 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.451 -7.328 -10.585 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.589 -5.994 -9.341 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.264 -6.079 -12.661 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.818 -5.610 -13.358 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.452 -5.363 -10.313 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.562 -5.218 -12.070 1.00 0.00 H new ATOM 160 N LYS A 9 -7.383 -8.778 -8.600 1.00 0.00 N ATOM 161 CA LYS A 9 -6.397 -9.726 -9.190 1.00 0.00 C ATOM 162 C LYS A 9 -5.523 -10.556 -8.179 1.00 0.00 C ATOM 163 O LYS A 9 -5.148 -11.682 -8.510 1.00 0.00 O ATOM 164 CB LYS A 9 -5.568 -9.033 -10.306 1.00 0.00 C ATOM 165 CG LYS A 9 -4.437 -8.054 -9.881 1.00 0.00 C ATOM 166 CD LYS A 9 -3.099 -8.233 -10.638 1.00 0.00 C ATOM 167 CE LYS A 9 -2.327 -9.543 -10.334 1.00 0.00 C ATOM 168 NZ LYS A 9 -2.379 -10.492 -11.481 1.00 0.00 N ATOM 0 H LYS A 9 -7.084 -7.803 -8.610 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.002 -10.511 -9.643 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.119 -9.813 -10.921 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.261 -8.484 -10.944 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.787 -7.032 -10.029 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.253 -8.177 -8.814 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.299 -8.191 -11.709 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.452 -7.388 -10.401 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.288 -9.308 -10.103 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.751 -10.018 -9.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.232 -11.462 -11.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.308 -10.427 -11.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.634 -10.251 -12.165 1.00 0.00 H new ATOM 182 N VAL A 10 -5.186 -10.027 -6.982 1.00 0.00 N ATOM 183 CA VAL A 10 -4.496 -10.805 -5.901 1.00 0.00 C ATOM 184 C VAL A 10 -5.588 -11.266 -4.869 1.00 0.00 C ATOM 185 O VAL A 10 -5.707 -10.717 -3.770 1.00 0.00 O ATOM 186 CB VAL A 10 -3.320 -9.961 -5.282 1.00 0.00 C ATOM 187 CG1 VAL A 10 -2.546 -10.710 -4.170 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.254 -9.495 -6.304 1.00 0.00 C ATOM 0 H VAL A 10 -5.378 -9.058 -6.728 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.015 -11.703 -6.289 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.850 -9.098 -4.880 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.750 -10.071 -3.787 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.229 -10.964 -3.359 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.114 -11.623 -4.579 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.483 -8.921 -5.790 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.802 -10.365 -6.780 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.726 -8.870 -7.063 1.00 0.00 H new ATOM 198 N ARG A 11 -6.418 -12.258 -5.250 1.00 0.00 N ATOM 199 CA ARG A 11 -7.676 -12.579 -4.509 1.00 0.00 C ATOM 200 C ARG A 11 -7.500 -13.458 -3.226 1.00 0.00 C ATOM 201 O ARG A 11 -8.064 -13.167 -2.176 1.00 0.00 O ATOM 202 CB ARG A 11 -8.723 -13.167 -5.511 1.00 0.00 C ATOM 203 CG ARG A 11 -9.950 -12.250 -5.720 1.00 0.00 C ATOM 204 CD ARG A 11 -10.867 -12.724 -6.858 1.00 0.00 C ATOM 205 NE ARG A 11 -12.044 -11.817 -6.946 1.00 0.00 N ATOM 206 CZ ARG A 11 -12.942 -11.813 -7.931 1.00 0.00 C ATOM 207 NH1 ARG A 11 -12.867 -12.588 -8.985 1.00 0.00 N ATOM 208 NH2 ARG A 11 -13.952 -10.997 -7.842 1.00 0.00 N ATOM 0 H ARG A 11 -6.250 -12.854 -6.061 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.046 -11.640 -4.098 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.239 -13.339 -6.472 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.061 -14.137 -5.146 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.524 -12.203 -4.794 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.608 -11.238 -5.934 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.323 -12.727 -7.803 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.194 -13.748 -6.676 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.174 -11.144 -6.191 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.089 -13.241 -9.084 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.586 -12.539 -9.706 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.041 -10.382 -7.033 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.655 -10.973 -8.581 1.00 0.00 H new