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 Set 1.1: A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 PHE N :NH3+ -130:sc= 0.0874 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.169 -3.552 -4.758 1.00 0.00 N ATOM 2 CA PHE A 1 2.351 -4.275 -4.227 1.00 0.00 C ATOM 3 C PHE A 1 2.974 -3.592 -2.967 1.00 0.00 C ATOM 4 O PHE A 1 3.154 -2.372 -2.915 1.00 0.00 O ATOM 5 CB PHE A 1 3.379 -4.602 -5.357 1.00 0.00 C ATOM 6 CG PHE A 1 3.856 -3.516 -6.358 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.456 -2.327 -5.926 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.746 -3.756 -7.733 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.929 -1.396 -6.848 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.220 -2.825 -8.656 1.00 0.00 C ATOM 11 CZ PHE A 1 4.811 -1.645 -8.210 1.00 0.00 C ATOM 0 H1 PHE A 1 0.385 -4.222 -4.895 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.881 -2.815 -4.083 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.412 -3.112 -5.668 1.00 0.00 H new ATOM 0 HA PHE A 1 2.001 -5.238 -3.857 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.270 -4.997 -4.870 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.953 -5.413 -5.948 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.553 -2.130 -4.869 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.290 -4.671 -8.082 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.387 -0.481 -6.504 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.129 -3.018 -9.715 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.178 -0.923 -8.924 1.00 0.00 H new ATOM 22 N GLN A 2 3.374 -4.394 -1.958 1.00 0.00 N ATOM 23 CA GLN A 2 4.085 -3.879 -0.741 1.00 0.00 C ATOM 24 C GLN A 2 5.647 -3.732 -0.873 1.00 0.00 C ATOM 25 O GLN A 2 6.406 -4.057 0.043 1.00 0.00 O ATOM 26 CB GLN A 2 3.586 -4.706 0.483 1.00 0.00 C ATOM 27 CG GLN A 2 4.015 -6.201 0.599 1.00 0.00 C ATOM 28 CD GLN A 2 5.143 -6.497 1.602 1.00 0.00 C ATOM 29 OE1 GLN A 2 5.131 -6.066 2.750 1.00 0.00 O ATOM 30 NE2 GLN A 2 6.131 -7.277 1.234 1.00 0.00 N ATOM 0 H GLN A 2 3.222 -5.403 -1.950 1.00 0.00 H new ATOM 0 HA GLN A 2 3.819 -2.832 -0.594 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.920 -4.195 1.386 1.00 0.00 H new ATOM 0 HB3 GLN A 2 2.496 -4.673 0.482 1.00 0.00 H new ATOM 0 HG2 GLN A 2 3.141 -6.790 0.879 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.330 -6.547 -0.386 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.162 -7.647 0.284 1.00 0.00 H new ATOM 0 HE22 GLN A 2 6.869 -7.513 1.898 1.00 0.00 H new ATOM 39 N TRP A 3 6.129 -3.182 -2.002 1.00 0.00 N ATOM 40 CA TRP A 3 7.567 -2.868 -2.226 1.00 0.00 C ATOM 41 C TRP A 3 7.707 -1.650 -3.195 1.00 0.00 C ATOM 42 O TRP A 3 6.854 -1.419 -4.058 1.00 0.00 O ATOM 43 CB TRP A 3 8.369 -4.142 -2.662 1.00 0.00 C ATOM 44 CG TRP A 3 8.506 -4.491 -4.162 1.00 0.00 C ATOM 45 CD1 TRP A 3 7.499 -4.410 -5.150 1.00 0.00 C ATOM 46 CD2 TRP A 3 9.652 -4.872 -4.844 1.00 0.00 C ATOM 47 NE1 TRP A 3 7.990 -4.709 -6.435 1.00 0.00 N ATOM 48 CE2 TRP A 3 9.326 -4.997 -6.220 1.00 0.00 C ATOM 49 CE3 TRP A 3 10.978 -5.114 -4.398 1.00 0.00 C ATOM 50 CZ2 TRP A 3 10.320 -5.364 -7.155 1.00 0.00 C ATOM 51 CZ3 TRP A 3 11.940 -5.484 -5.339 1.00 0.00 C ATOM 52 CH2 TRP A 3 11.617 -5.608 -6.696 1.00 0.00 C ATOM 0 H TRP A 3 5.535 -2.938 -2.794 1.00 0.00 H new ATOM 0 HA TRP A 3 8.025 -2.561 -1.286 1.00 0.00 H new ATOM 0 HB2 TRP A 3 9.377 -4.045 -2.258 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.909 -4.999 -2.170 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.472 -4.149 -4.943 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.480 -4.712 -7.318 1.00 0.00 H new ATOM 0 HE3 TRP A 3 11.236 -5.014 -3.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 10.082 -5.454 -8.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 12.952 -5.678 -5.015 1.00 0.00 H new ATOM 0 HH2 TRP A 3 12.383 -5.897 -7.400 1.00 0.00 H new ATOM 63 N GLN A 4 8.809 -0.891 -3.097 1.00 0.00 N ATOM 64 CA GLN A 4 9.140 0.148 -4.118 1.00 0.00 C ATOM 65 C GLN A 4 10.647 0.532 -4.087 1.00 0.00 C ATOM 66 O GLN A 4 11.329 0.379 -5.100 1.00 0.00 O ATOM 67 CB GLN A 4 8.185 1.382 -4.038 1.00 0.00 C ATOM 68 CG GLN A 4 7.902 2.051 -5.407 1.00 0.00 C ATOM 69 CD GLN A 4 6.888 3.195 -5.335 1.00 0.00 C ATOM 70 OE1 GLN A 4 5.715 3.051 -5.658 1.00 0.00 O ATOM 71 NE2 GLN A 4 7.297 4.369 -4.920 1.00 0.00 N ATOM 0 H GLN A 4 9.485 -0.965 -2.337 1.00 0.00 H new ATOM 0 HA GLN A 4 8.963 -0.295 -5.098 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.239 1.068 -3.596 1.00 0.00 H new ATOM 0 HB3 GLN A 4 8.620 2.122 -3.367 1.00 0.00 H new ATOM 0 HG2 GLN A 4 8.838 2.432 -5.816 1.00 0.00 H new ATOM 0 HG3 GLN A 4 7.535 1.295 -6.102 1.00 0.00 H new ATOM 0 HE21 GLN A 4 8.271 4.503 -4.648 1.00 0.00 H new ATOM 0 HE22 GLN A 4 6.641 5.149 -4.869 1.00 0.00 H new ATOM 80 N ARG A 5 11.158 1.063 -2.952 1.00 0.00 N ATOM 81 CA ARG A 5 12.596 1.458 -2.776 1.00 0.00 C ATOM 82 C ARG A 5 13.243 2.461 -3.812 1.00 0.00 C ATOM 83 O ARG A 5 14.469 2.556 -3.896 1.00 0.00 O ATOM 84 CB ARG A 5 13.446 0.166 -2.528 1.00 0.00 C ATOM 85 CG ARG A 5 14.517 0.235 -1.409 1.00 0.00 C ATOM 86 CD ARG A 5 13.972 0.159 0.038 1.00 0.00 C ATOM 87 NE ARG A 5 13.814 1.510 0.648 1.00 0.00 N ATOM 88 CZ ARG A 5 13.407 1.748 1.897 1.00 0.00 C ATOM 89 NH1 ARG A 5 13.014 0.811 2.725 1.00 0.00 N ATOM 90 NH2 ARG A 5 13.400 2.979 2.321 1.00 0.00 N ATOM 0 H ARG A 5 10.591 1.235 -2.122 1.00 0.00 H new ATOM 0 HA ARG A 5 12.604 2.105 -1.899 1.00 0.00 H new ATOM 0 HB2 ARG A 5 12.762 -0.650 -2.293 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.946 -0.095 -3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.224 -0.581 -1.556 1.00 0.00 H new ATOM 0 HG3 ARG A 5 15.075 1.165 -1.521 1.00 0.00 H new ATOM 0 HD2 ARG A 5 13.010 -0.353 0.036 1.00 0.00 H new ATOM 0 HD3 ARG A 5 14.649 -0.438 0.649 1.00 0.00 H new ATOM 0 HE ARG A 5 14.034 2.317 0.064 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.008 -0.164 2.426 1.00 0.00 H new ATOM 0 HH12 ARG A 5 12.714 1.057 3.668 1.00 0.00 H new ATOM 0 HH21 ARG A 5 13.701 3.733 1.703 1.00 0.00 H new ATOM 0 HH22 ARG A 5 13.094 3.189 3.271 1.00 0.00 H new ATOM 104 N ASN A 6 12.427 3.206 -4.590 1.00 0.00 N ATOM 105 CA ASN A 6 12.863 3.938 -5.819 1.00 0.00 C ATOM 106 C ASN A 6 13.583 3.067 -6.912 1.00 0.00 C ATOM 107 O ASN A 6 14.764 3.260 -7.211 1.00 0.00 O ATOM 108 CB ASN A 6 13.568 5.282 -5.457 1.00 0.00 C ATOM 109 CG ASN A 6 12.609 6.466 -5.277 1.00 0.00 C ATOM 110 OD1 ASN A 6 11.809 6.525 -4.351 1.00 0.00 O ATOM 111 ND2 ASN A 6 12.631 7.429 -6.169 1.00 0.00 N ATOM 0 H ASN A 6 11.434 3.323 -4.387 1.00 0.00 H new ATOM 0 HA ASN A 6 11.949 4.207 -6.349 1.00 0.00 H new ATOM 0 HB2 ASN A 6 14.136 5.145 -4.537 1.00 0.00 H new ATOM 0 HB3 ASN A 6 14.285 5.526 -6.241 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.987 8.215 -6.087 1.00 0.00 H new ATOM 0 HD22 ASN A 6 13.293 7.391 -6.944 1.00 0.00 H new ATOM 118 N ILE A 7 12.831 2.148 -7.554 1.00 0.00 N ATOM 119 CA ILE A 7 13.333 1.351 -8.720 1.00 0.00 C ATOM 120 C ILE A 7 13.179 2.209 -10.026 1.00 0.00 C ATOM 121 O ILE A 7 14.130 2.899 -10.403 1.00 0.00 O ATOM 122 CB ILE A 7 12.711 -0.101 -8.717 1.00 0.00 C ATOM 123 CG1 ILE A 7 13.171 -0.958 -7.497 1.00 0.00 C ATOM 124 CG2 ILE A 7 13.012 -0.909 -10.011 1.00 0.00 C ATOM 125 CD1 ILE A 7 12.196 -2.085 -7.110 1.00 0.00 C ATOM 0 H ILE A 7 11.869 1.931 -7.292 1.00 0.00 H new ATOM 0 HA ILE A 7 14.401 1.146 -8.653 1.00 0.00 H new ATOM 0 HB ILE A 7 11.638 0.081 -8.654 1.00 0.00 H new ATOM 0 HG12 ILE A 7 14.143 -1.396 -7.722 1.00 0.00 H new ATOM 0 HG13 ILE A 7 13.308 -0.301 -6.638 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.554 -1.896 -9.939 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.603 -0.382 -10.873 1.00 0.00 H new ATOM 0 HG23 ILE A 7 14.090 -1.017 -10.130 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.592 -2.631 -6.254 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.228 -1.656 -6.851 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.076 -2.768 -7.951 1.00 0.00 H new ATOM 137 N ARG A 8 12.022 2.167 -10.723 1.00 0.00 N ATOM 138 CA ARG A 8 11.799 2.910 -12.003 1.00 0.00 C ATOM 139 C ARG A 8 10.280 2.904 -12.393 1.00 0.00 C ATOM 140 O ARG A 8 9.865 2.315 -13.395 1.00 0.00 O ATOM 141 CB ARG A 8 12.746 2.392 -13.144 1.00 0.00 C ATOM 142 CG ARG A 8 13.812 3.416 -13.605 1.00 0.00 C ATOM 143 CD ARG A 8 14.821 2.869 -14.638 1.00 0.00 C ATOM 144 NE ARG A 8 15.942 2.111 -14.005 1.00 0.00 N ATOM 145 CZ ARG A 8 16.017 0.786 -13.862 1.00 0.00 C ATOM 146 NH1 ARG A 8 15.069 -0.041 -14.226 1.00 0.00 N ATOM 147 NH2 ARG A 8 17.092 0.286 -13.327 1.00 0.00 N ATOM 0 H ARG A 8 11.214 1.622 -10.423 1.00 0.00 H new ATOM 0 HA ARG A 8 12.072 3.955 -11.852 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.252 1.490 -12.798 1.00 0.00 H new ATOM 0 HB3 ARG A 8 12.138 2.107 -14.003 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.305 4.281 -14.034 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.361 3.768 -12.732 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.299 2.219 -15.340 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.229 3.699 -15.215 1.00 0.00 H new ATOM 0 HE ARG A 8 16.725 2.658 -13.648 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.212 0.319 -14.646 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.188 -1.045 -14.089 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.848 0.903 -13.030 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.179 -0.723 -13.204 1.00 0.00 H new ATOM 161 N LYS A 9 9.451 3.611 -11.608 1.00 0.00 N ATOM 162 CA LYS A 9 8.026 3.900 -11.963 1.00 0.00 C ATOM 163 C LYS A 9 7.821 5.132 -12.909 1.00 0.00 C ATOM 164 O LYS A 9 7.025 5.060 -13.848 1.00 0.00 O ATOM 165 CB LYS A 9 7.163 3.973 -10.668 1.00 0.00 C ATOM 166 CG LYS A 9 7.581 5.005 -9.586 1.00 0.00 C ATOM 167 CD LYS A 9 6.614 5.116 -8.395 1.00 0.00 C ATOM 168 CE LYS A 9 5.359 5.956 -8.682 1.00 0.00 C ATOM 169 NZ LYS A 9 4.589 6.137 -7.437 1.00 0.00 N ATOM 0 H LYS A 9 9.735 4.003 -10.710 1.00 0.00 H new ATOM 0 HA LYS A 9 7.677 3.064 -12.570 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.135 4.189 -10.960 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.162 2.985 -10.208 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.569 4.737 -9.211 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.673 5.985 -10.054 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.307 4.114 -8.096 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.145 5.553 -7.549 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.644 6.926 -9.090 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.743 5.463 -9.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.740 6.705 -7.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.305 5.208 -7.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.178 6.626 -6.733 1.00 0.00 H new ATOM 182 N VAL A 10 8.517 6.254 -12.651 1.00 0.00 N ATOM 183 CA VAL A 10 8.375 7.522 -13.420 1.00 0.00 C ATOM 184 C VAL A 10 9.811 7.902 -13.912 1.00 0.00 C ATOM 185 O VAL A 10 10.547 8.622 -13.231 1.00 0.00 O ATOM 186 CB VAL A 10 7.643 8.607 -12.545 1.00 0.00 C ATOM 187 CG1 VAL A 10 7.651 10.023 -13.173 1.00 0.00 C ATOM 188 CG2 VAL A 10 6.171 8.243 -12.227 1.00 0.00 C ATOM 0 H VAL A 10 9.202 6.315 -11.898 1.00 0.00 H new ATOM 0 HA VAL A 10 7.738 7.428 -14.300 1.00 0.00 H new ATOM 0 HB VAL A 10 8.227 8.619 -11.625 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.129 10.716 -12.514 1.00 0.00 H new ATOM 0 HG12 VAL A 10 8.680 10.356 -13.307 1.00 0.00 H new ATOM 0 HG13 VAL A 10 7.150 9.995 -14.140 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.724 9.031 -11.621 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.613 8.139 -13.157 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.139 7.302 -11.678 1.00 0.00 H new ATOM 198 N ARG A 11 10.210 7.394 -15.096 1.00 0.00 N ATOM 199 CA ARG A 11 11.533 7.714 -15.705 1.00 0.00 C ATOM 200 C ARG A 11 11.497 8.992 -16.606 1.00 0.00 C ATOM 201 O ARG A 11 12.267 9.926 -16.392 1.00 0.00 O ATOM 202 CB ARG A 11 12.095 6.460 -16.435 1.00 0.00 C ATOM 203 CG ARG A 11 13.628 6.517 -16.665 1.00 0.00 C ATOM 204 CD ARG A 11 14.204 5.383 -17.540 1.00 0.00 C ATOM 205 NE ARG A 11 14.074 5.640 -19.005 1.00 0.00 N ATOM 206 CZ ARG A 11 14.954 6.325 -19.752 1.00 0.00 C ATOM 207 NH1 ARG A 11 16.026 6.924 -19.277 1.00 0.00 N ATOM 208 NH2 ARG A 11 14.756 6.422 -21.041 1.00 0.00 N ATOM 0 H ARG A 11 9.640 6.760 -15.655 1.00 0.00 H new ATOM 0 HA ARG A 11 12.225 7.970 -14.903 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.855 5.571 -15.851 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.594 6.354 -17.397 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.875 7.472 -17.128 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.126 6.495 -15.696 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.257 5.244 -17.295 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.694 4.451 -17.296 1.00 0.00 H new ATOM 0 HE ARG A 11 13.251 5.265 -19.476 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.232 6.885 -18.279 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.651 7.427 -19.907 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.941 5.980 -21.466 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.417 6.939 -21.621 1.00 0.00 H new HETATM 222 N NH2 A 12 10.658 9.088 -17.633 1.00 0.00 N TER 225 NH2 A 12