USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN :FLIP amide:sc= -3.52! C(o=-8!,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 19 N LYS A 3 -4.926 -2.242 1.855 1.00 0.00 N ATOM 20 CA LYS A 3 -3.983 -2.789 0.887 1.00 0.00 C ATOM 21 C LYS A 3 -2.616 -2.130 1.034 1.00 0.00 C ATOM 22 O LYS A 3 -1.915 -1.910 0.046 1.00 0.00 O ATOM 23 CB LYS A 3 -4.506 -2.571 -0.535 1.00 0.00 C ATOM 24 CG LYS A 3 -5.751 -3.429 -0.759 1.00 0.00 C ATOM 25 CD LYS A 3 -5.350 -4.754 -1.410 1.00 0.00 C ATOM 26 CE LYS A 3 -5.200 -4.558 -2.921 1.00 0.00 C ATOM 27 NZ LYS A 3 -4.095 -5.419 -3.426 1.00 0.00 N ATOM 0 HA LYS A 3 -3.880 -3.857 1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.745 -1.519 -0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.736 -2.832 -1.261 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.252 -3.616 0.191 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.460 -2.900 -1.395 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.412 -5.111 -0.984 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.103 -5.515 -1.205 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.132 -4.811 -3.426 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.991 -3.512 -3.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.993 -5.286 -4.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.207 -5.157 -2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.313 -6.416 -3.226 1.00 0.00 H new ATOM 41 N ARG A 4 -2.239 -1.821 2.271 1.00 0.00 N ATOM 42 CA ARG A 4 -0.949 -1.190 2.527 1.00 0.00 C ATOM 43 C ARG A 4 0.136 -1.842 1.685 1.00 0.00 C ATOM 44 O ARG A 4 0.741 -2.836 2.089 1.00 0.00 O ATOM 45 CB ARG A 4 -0.587 -1.306 4.010 1.00 0.00 C ATOM 46 CG ARG A 4 0.528 -0.311 4.339 1.00 0.00 C ATOM 47 CD ARG A 4 1.389 -0.859 5.478 1.00 0.00 C ATOM 48 NE ARG A 4 0.575 -1.069 6.669 1.00 0.00 N ATOM 49 CZ ARG A 4 0.218 -0.051 7.445 1.00 0.00 C ATOM 50 NH1 ARG A 4 -0.508 -0.264 8.508 1.00 0.00 N ATOM 51 NH2 ARG A 4 0.592 1.161 7.142 1.00 0.00 N ATOM 0 H ARG A 4 -2.802 -1.995 3.104 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.023 -0.136 2.258 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.463 -1.105 4.627 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.263 -2.321 4.238 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.144 -0.135 3.457 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.099 0.649 4.624 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.851 -1.798 5.174 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.198 -0.163 5.700 1.00 0.00 H new ATOM 0 HE ARG A 4 0.274 -2.013 6.911 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.802 -1.212 8.743 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.782 0.518 9.104 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.158 1.327 6.310 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.318 1.943 7.737 1.00 0.00 H new ATOM 65 N PHE A 5 0.373 -1.274 0.513 1.00 0.00 N ATOM 66 CA PHE A 5 1.384 -1.801 -0.388 1.00 0.00 C ATOM 67 C PHE A 5 2.759 -1.243 -0.029 1.00 0.00 C ATOM 68 O PHE A 5 3.581 -0.976 -0.903 1.00 0.00 O ATOM 69 CB PHE A 5 1.029 -1.441 -1.832 1.00 0.00 C ATOM 70 CG PHE A 5 1.259 -2.638 -2.722 1.00 0.00 C ATOM 71 CD1 PHE A 5 0.202 -3.513 -3.004 1.00 0.00 C ATOM 72 CD2 PHE A 5 2.527 -2.873 -3.269 1.00 0.00 C ATOM 73 CE1 PHE A 5 0.413 -4.622 -3.831 1.00 0.00 C ATOM 74 CE2 PHE A 5 2.737 -3.982 -4.095 1.00 0.00 C ATOM 75 CZ PHE A 5 1.681 -4.856 -4.377 1.00 0.00 C ATOM 0 H PHE A 5 -0.119 -0.451 0.165 1.00 0.00 H new ATOM 0 HA PHE A 5 1.415 -2.886 -0.288 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.012 -1.124 -1.893 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.638 -0.602 -2.169 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.776 -3.332 -2.583 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.342 -2.198 -3.053 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.402 -5.297 -4.048 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.715 -4.164 -4.516 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.844 -5.711 -5.016 1.00 0.00 H new ATOM 85 N ARG A 6 3.001 -1.074 1.270 1.00 0.00 N ATOM 86 CA ARG A 6 4.282 -0.558 1.735 1.00 0.00 C ATOM 87 C ARG A 6 5.422 -1.433 1.221 1.00 0.00 C ATOM 88 O ARG A 6 5.375 -2.658 1.338 1.00 0.00 O ATOM 89 CB ARG A 6 4.309 -0.534 3.263 1.00 0.00 C ATOM 90 CG ARG A 6 4.578 0.890 3.751 1.00 0.00 C ATOM 91 CD ARG A 6 4.719 0.893 5.278 1.00 0.00 C ATOM 92 NE ARG A 6 6.005 1.464 5.675 1.00 0.00 N ATOM 93 CZ ARG A 6 6.601 1.100 6.807 1.00 0.00 C ATOM 94 NH1 ARG A 6 7.754 1.619 7.130 1.00 0.00 N ATOM 95 NH2 ARG A 6 6.033 0.231 7.598 1.00 0.00 N ATOM 0 H ARG A 6 2.332 -1.285 2.011 1.00 0.00 H new ATOM 0 HA ARG A 6 4.409 0.455 1.353 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.358 -0.891 3.659 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.082 -1.208 3.633 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.487 1.277 3.291 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.763 1.548 3.450 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.907 1.468 5.722 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.634 -0.125 5.658 1.00 0.00 H new ATOM 0 HE ARG A 6 6.453 2.154 5.073 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.196 2.302 6.515 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.213 1.342 7.998 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.129 -0.171 7.349 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.493 -0.046 8.465 1.00 0.00 H new ATOM 109 N PHE A 7 6.442 -0.801 0.651 1.00 0.00 N ATOM 110 CA PHE A 7 7.583 -1.540 0.122 1.00 0.00 C ATOM 111 C PHE A 7 8.823 -0.645 0.001 1.00 0.00 C ATOM 112 O PHE A 7 9.589 -0.784 -0.952 1.00 0.00 O ATOM 113 CB PHE A 7 7.232 -2.097 -1.258 1.00 0.00 C ATOM 114 CG PHE A 7 8.273 -3.108 -1.677 1.00 0.00 C ATOM 115 CD1 PHE A 7 9.225 -2.772 -2.648 1.00 0.00 C ATOM 116 CD2 PHE A 7 8.287 -4.381 -1.096 1.00 0.00 C ATOM 117 CE1 PHE A 7 10.189 -3.710 -3.038 1.00 0.00 C ATOM 118 CE2 PHE A 7 9.251 -5.318 -1.484 1.00 0.00 C ATOM 119 CZ PHE A 7 10.201 -4.983 -2.455 1.00 0.00 C ATOM 0 H PHE A 7 6.503 0.212 0.544 1.00 0.00 H new ATOM 0 HA PHE A 7 7.810 -2.351 0.814 1.00 0.00 H new ATOM 0 HB2 PHE A 7 6.247 -2.563 -1.233 1.00 0.00 H new ATOM 0 HB3 PHE A 7 7.183 -1.287 -1.986 1.00 0.00 H new ATOM 0 HD1 PHE A 7 9.216 -1.789 -3.096 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.553 -4.640 -0.347 1.00 0.00 H new ATOM 0 HE1 PHE A 7 10.922 -3.452 -3.788 1.00 0.00 H new ATOM 0 HE2 PHE A 7 9.262 -6.300 -1.034 1.00 0.00 H new ATOM 0 HZ PHE A 7 10.944 -5.707 -2.755 1.00 0.00 H new ATOM 143 N PRO A 9 11.224 1.701 -1.325 1.00 0.00 N ATOM 144 CA PRO A 9 11.319 2.431 -2.622 1.00 0.00 C ATOM 145 C PRO A 9 9.958 2.596 -3.292 1.00 0.00 C ATOM 146 O PRO A 9 9.806 3.375 -4.233 1.00 0.00 O ATOM 147 CB PRO A 9 12.238 1.556 -3.473 1.00 0.00 C ATOM 148 CG PRO A 9 13.079 0.789 -2.509 1.00 0.00 C ATOM 149 CD PRO A 9 12.298 0.695 -1.194 1.00 0.00 C ATOM 0 HA PRO A 9 11.695 3.445 -2.488 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.660 0.884 -4.108 1.00 0.00 H new ATOM 0 HB3 PRO A 9 12.856 2.165 -4.133 1.00 0.00 H new ATOM 0 HG2 PRO A 9 13.298 -0.206 -2.897 1.00 0.00 H new ATOM 0 HG3 PRO A 9 14.035 1.288 -2.353 1.00 0.00 H new ATOM 0 HD2 PRO A 9 11.889 -0.305 -1.047 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.937 0.907 -0.337 1.00 0.00 H new ATOM 157 N GLU A 10 8.978 1.856 -2.798 1.00 0.00 N ATOM 158 CA GLU A 10 7.628 1.919 -3.347 1.00 0.00 C ATOM 159 C GLU A 10 6.592 1.725 -2.243 1.00 0.00 C ATOM 160 O GLU A 10 6.791 0.933 -1.323 1.00 0.00 O ATOM 161 CB GLU A 10 7.446 0.840 -4.416 1.00 0.00 C ATOM 162 CG GLU A 10 8.470 1.048 -5.535 1.00 0.00 C ATOM 163 CD GLU A 10 8.047 0.271 -6.779 1.00 0.00 C ATOM 164 OE1 GLU A 10 7.686 0.907 -7.755 1.00 0.00 O ATOM 165 OE2 GLU A 10 8.090 -0.948 -6.735 1.00 0.00 O ATOM 0 H GLU A 10 9.089 1.206 -2.020 1.00 0.00 H new ATOM 0 HA GLU A 10 7.485 2.901 -3.797 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.571 -0.149 -3.974 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.435 0.883 -4.822 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.554 2.109 -5.770 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.454 0.715 -5.205 1.00 0.00 H new ATOM 172 N ILE A 11 5.488 2.457 -2.341 1.00 0.00 N ATOM 173 CA ILE A 11 4.428 2.363 -1.345 1.00 0.00 C ATOM 174 C ILE A 11 3.096 2.804 -1.943 1.00 0.00 C ATOM 175 O ILE A 11 3.019 3.831 -2.617 1.00 0.00 O ATOM 176 CB ILE A 11 4.776 3.246 -0.143 1.00 0.00 C ATOM 177 CG1 ILE A 11 3.566 3.367 0.785 1.00 0.00 C ATOM 178 CG2 ILE A 11 5.182 4.640 -0.630 1.00 0.00 C ATOM 179 CD1 ILE A 11 4.010 3.978 2.113 1.00 0.00 C ATOM 0 H ILE A 11 5.304 3.118 -3.096 1.00 0.00 H new ATOM 0 HA ILE A 11 4.338 1.326 -1.021 1.00 0.00 H new ATOM 0 HB ILE A 11 5.604 2.792 0.402 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.799 3.989 0.323 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.122 2.386 0.953 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.429 5.267 0.227 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.051 4.559 -1.283 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.355 5.088 -1.181 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.151 4.066 2.778 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.762 3.338 2.575 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.434 4.966 1.935 1.00 0.00 H new ATOM 191 N ILE A 12 2.045 2.028 -1.689 1.00 0.00 N ATOM 192 CA ILE A 12 0.726 2.367 -2.211 1.00 0.00 C ATOM 193 C ILE A 12 -0.356 1.994 -1.205 1.00 0.00 C ATOM 194 O ILE A 12 -0.409 0.860 -0.729 1.00 0.00 O ATOM 195 CB ILE A 12 0.477 1.644 -3.537 1.00 0.00 C ATOM 196 CG1 ILE A 12 1.794 1.523 -4.308 1.00 0.00 C ATOM 197 CG2 ILE A 12 -0.527 2.440 -4.372 1.00 0.00 C ATOM 198 CD1 ILE A 12 1.522 0.927 -5.690 1.00 0.00 C ATOM 0 H ILE A 12 2.080 1.173 -1.134 1.00 0.00 H new ATOM 0 HA ILE A 12 0.690 3.443 -2.383 1.00 0.00 H new ATOM 0 HB ILE A 12 0.078 0.649 -3.337 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.261 2.503 -4.408 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.493 0.892 -3.759 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.704 1.925 -5.316 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.466 2.529 -3.825 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.128 3.435 -4.571 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.459 0.840 -6.240 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.074 -0.060 -5.579 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.839 1.576 -6.238 1.00 0.00 H new ATOM 210 N PHE A 13 -1.210 2.961 -0.880 1.00 0.00 N ATOM 211 CA PHE A 13 -2.287 2.736 0.079 1.00 0.00 C ATOM 212 C PHE A 13 -3.648 2.923 -0.583 1.00 0.00 C ATOM 213 O PHE A 13 -4.682 2.906 0.085 1.00 0.00 O ATOM 214 CB PHE A 13 -2.146 3.713 1.248 1.00 0.00 C ATOM 215 CG PHE A 13 -2.802 3.132 2.475 1.00 0.00 C ATOM 216 CD1 PHE A 13 -4.134 3.449 2.768 1.00 0.00 C ATOM 217 CD2 PHE A 13 -2.081 2.280 3.322 1.00 0.00 C ATOM 218 CE1 PHE A 13 -4.746 2.916 3.909 1.00 0.00 C ATOM 219 CE2 PHE A 13 -2.696 1.746 4.462 1.00 0.00 C ATOM 220 CZ PHE A 13 -4.027 2.065 4.755 1.00 0.00 C ATOM 0 H PHE A 13 -1.177 3.905 -1.265 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.217 1.712 0.445 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.092 3.910 1.445 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.607 4.668 0.995 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.689 4.105 2.114 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.053 2.035 3.097 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.773 3.162 4.136 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.143 1.088 5.115 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.499 1.654 5.635 1.00 0.00 H new ATOM 230 N ASN A 14 -3.641 3.099 -1.899 1.00 0.00 N ATOM 231 CA ASN A 14 -4.882 3.286 -2.642 1.00 0.00 C ATOM 232 C ASN A 14 -5.849 2.139 -2.365 1.00 0.00 C ATOM 233 O ASN A 14 -5.550 1.239 -1.580 1.00 0.00 O ATOM 234 CB ASN A 14 -4.588 3.355 -4.141 1.00 0.00 C ATOM 235 CG ASN A 14 -3.718 2.174 -4.556 1.00 0.00 C ATOM 236 OD1 ASN A 14 -3.373 1.284 -3.665 1.00 0.00 O flip ATOM 237 ND2 ASN A 14 -3.342 2.057 -5.723 1.00 0.00 N flip ATOM 0 H ASN A 14 -2.796 3.116 -2.471 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.340 4.221 -2.318 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.521 3.345 -4.704 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.082 4.291 -4.378 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.612 2.753 -6.418 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.760 1.264 -5.994 1.00 0.00 H new