USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 ILE N :NH3+ 141:sc= -1.44! (180deg=-1.92!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 9.670 0.896 0.547 1.00 0.00 N ATOM 2 CA ILE A 1 8.349 0.394 1.025 1.00 0.00 C ATOM 3 C ILE A 1 7.214 1.075 0.254 1.00 0.00 C ATOM 4 O ILE A 1 6.210 1.458 0.820 1.00 0.00 O ATOM 5 CB ILE A 1 8.294 0.772 2.505 1.00 0.00 C ATOM 6 CG1 ILE A 1 8.607 2.262 2.662 1.00 0.00 C ATOM 7 CG2 ILE A 1 9.326 -0.048 3.280 1.00 0.00 C ATOM 8 CD1 ILE A 1 8.178 2.730 4.054 1.00 0.00 C ATOM 0 H1 ILE A 1 10.313 1.007 1.357 1.00 0.00 H new ATOM 0 H2 ILE A 1 10.076 0.216 -0.127 1.00 0.00 H new ATOM 0 H3 ILE A 1 9.543 1.815 0.078 1.00 0.00 H new ATOM 0 HA ILE A 1 8.236 -0.680 0.874 1.00 0.00 H new ATOM 0 HB ILE A 1 7.298 0.565 2.896 1.00 0.00 H new ATOM 0 HG12 ILE A 1 9.673 2.437 2.521 1.00 0.00 H new ATOM 0 HG13 ILE A 1 8.085 2.837 1.897 1.00 0.00 H new ATOM 0 HG21 ILE A 1 9.287 0.222 4.335 1.00 0.00 H new ATOM 0 HG22 ILE A 1 9.106 -1.110 3.168 1.00 0.00 H new ATOM 0 HG23 ILE A 1 10.322 0.159 2.890 1.00 0.00 H new ATOM 0 HD11 ILE A 1 8.401 3.791 4.166 1.00 0.00 H new ATOM 0 HD12 ILE A 1 7.107 2.569 4.178 1.00 0.00 H new ATOM 0 HD13 ILE A 1 8.720 2.164 4.811 1.00 0.00 H new ATOM 22 N LEU A 2 7.365 1.227 -1.033 1.00 0.00 N ATOM 23 CA LEU A 2 6.294 1.882 -1.835 1.00 0.00 C ATOM 24 C LEU A 2 5.237 0.853 -2.242 1.00 0.00 C ATOM 25 O LEU A 2 4.095 0.927 -1.831 1.00 0.00 O ATOM 26 CB LEU A 2 7.006 2.435 -3.071 1.00 0.00 C ATOM 27 CG LEU A 2 8.086 3.424 -2.636 1.00 0.00 C ATOM 28 CD1 LEU A 2 9.339 3.222 -3.491 1.00 0.00 C ATOM 29 CD2 LEU A 2 7.570 4.854 -2.819 1.00 0.00 C ATOM 0 H LEU A 2 8.183 0.926 -1.563 1.00 0.00 H new ATOM 0 HA LEU A 2 5.780 2.664 -1.277 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.452 1.621 -3.642 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.289 2.928 -3.727 1.00 0.00 H new ATOM 0 HG LEU A 2 8.331 3.256 -1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.109 3.928 -3.180 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.707 2.204 -3.363 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.095 3.390 -4.540 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.340 5.561 -2.509 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.325 5.021 -3.868 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.677 4.999 -2.210 1.00 0.00 H new ATOM 41 N GLY A 3 5.607 -0.104 -3.046 1.00 0.00 N ATOM 42 CA GLY A 3 4.622 -1.136 -3.477 1.00 0.00 C ATOM 43 C GLY A 3 4.036 -1.824 -2.245 1.00 0.00 C ATOM 44 O GLY A 3 2.969 -2.404 -2.293 1.00 0.00 O ATOM 0 H GLY A 3 6.548 -0.217 -3.423 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.827 -0.674 -4.062 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.106 -1.870 -4.121 1.00 0.00 H new ATOM 48 N LYS A 4 4.726 -1.766 -1.140 1.00 0.00 N ATOM 49 CA LYS A 4 4.212 -2.418 0.098 1.00 0.00 C ATOM 50 C LYS A 4 3.256 -1.480 0.837 1.00 0.00 C ATOM 51 O LYS A 4 2.292 -1.908 1.441 1.00 0.00 O ATOM 52 CB LYS A 4 5.454 -2.690 0.944 1.00 0.00 C ATOM 53 CG LYS A 4 6.287 -3.794 0.291 1.00 0.00 C ATOM 54 CD LYS A 4 7.475 -4.136 1.191 1.00 0.00 C ATOM 55 CE LYS A 4 7.337 -5.574 1.695 1.00 0.00 C ATOM 56 NZ LYS A 4 8.733 -6.035 1.930 1.00 0.00 N ATOM 0 H LYS A 4 5.625 -1.295 -1.040 1.00 0.00 H new ATOM 0 HA LYS A 4 3.655 -3.330 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.048 -1.781 1.040 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.162 -2.988 1.951 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.673 -4.680 0.129 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.640 -3.468 -0.687 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.408 -4.021 0.639 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.516 -3.446 2.034 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.748 -5.616 2.611 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.832 -6.203 0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.721 -7.015 2.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.268 -5.990 1.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.186 -5.422 2.637 1.00 0.00 H new ATOM 70 N ILE A 5 3.520 -0.205 0.799 1.00 0.00 N ATOM 71 CA ILE A 5 2.631 0.762 1.504 1.00 0.00 C ATOM 72 C ILE A 5 1.418 1.102 0.636 1.00 0.00 C ATOM 73 O ILE A 5 0.286 0.961 1.050 1.00 0.00 O ATOM 74 CB ILE A 5 3.495 2.002 1.730 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.523 1.712 2.827 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.608 3.171 2.162 1.00 0.00 C ATOM 77 CD1 ILE A 5 3.805 1.531 4.166 1.00 0.00 C ATOM 0 H ILE A 5 4.313 0.211 0.310 1.00 0.00 H new ATOM 0 HA ILE A 5 2.244 0.358 2.440 1.00 0.00 H new ATOM 0 HB ILE A 5 4.010 2.259 0.805 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.089 0.813 2.581 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.239 2.531 2.894 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.225 4.055 2.323 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.874 3.378 1.383 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.093 2.914 3.088 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.537 1.325 4.947 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.259 2.442 4.412 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.106 0.697 4.094 1.00 0.00 H new ATOM 89 N TRP A 6 1.650 1.551 -0.563 1.00 0.00 N ATOM 90 CA TRP A 6 0.515 1.908 -1.462 1.00 0.00 C ATOM 91 C TRP A 6 -0.344 0.674 -1.754 1.00 0.00 C ATOM 92 O TRP A 6 -1.483 0.782 -2.161 1.00 0.00 O ATOM 93 CB TRP A 6 1.186 2.414 -2.734 1.00 0.00 C ATOM 94 CG TRP A 6 2.249 3.394 -2.365 1.00 0.00 C ATOM 95 CD1 TRP A 6 3.548 3.291 -2.712 1.00 0.00 C ATOM 96 CD2 TRP A 6 2.130 4.607 -1.569 1.00 0.00 C ATOM 97 NE1 TRP A 6 4.238 4.360 -2.177 1.00 0.00 N ATOM 98 CE2 TRP A 6 3.407 5.203 -1.467 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.048 5.240 -0.933 1.00 0.00 C ATOM 100 CZ2 TRP A 6 3.606 6.389 -0.760 1.00 0.00 C ATOM 101 CZ3 TRP A 6 1.243 6.434 -0.221 1.00 0.00 C ATOM 102 CH2 TRP A 6 2.520 7.008 -0.134 1.00 0.00 C ATOM 0 H TRP A 6 2.578 1.687 -0.963 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.151 2.650 -1.023 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.618 1.581 -3.289 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.450 2.884 -3.386 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.978 2.501 -3.310 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.240 4.509 -2.292 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.061 4.805 -0.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.592 6.826 -0.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.405 6.914 0.263 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.664 7.926 0.416 1.00 0.00 H new ATOM 113 N LYS A 7 0.192 -0.498 -1.548 1.00 0.00 N ATOM 114 CA LYS A 7 -0.600 -1.733 -1.814 1.00 0.00 C ATOM 115 C LYS A 7 -1.435 -2.101 -0.584 1.00 0.00 C ATOM 116 O LYS A 7 -2.445 -2.768 -0.684 1.00 0.00 O ATOM 117 CB LYS A 7 0.437 -2.818 -2.103 1.00 0.00 C ATOM 118 CG LYS A 7 -0.272 -4.159 -2.302 1.00 0.00 C ATOM 119 CD LYS A 7 -0.457 -4.845 -0.947 1.00 0.00 C ATOM 120 CE LYS A 7 -1.891 -5.364 -0.828 1.00 0.00 C ATOM 121 NZ LYS A 7 -1.752 -6.779 -0.385 1.00 0.00 N ATOM 0 H LYS A 7 1.141 -0.654 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.296 -1.605 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.009 -2.561 -2.994 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.146 -2.888 -1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.240 -4.003 -2.778 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.311 -4.796 -2.967 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.249 -5.669 -0.846 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.245 -4.143 -0.140 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.464 -4.779 -0.108 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.415 -5.298 -1.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.695 -7.204 -0.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.208 -7.313 -1.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.256 -6.810 0.528 1.00 0.00 H new ATOM 135 N GLY A 8 -1.019 -1.670 0.576 1.00 0.00 N ATOM 136 CA GLY A 8 -1.788 -1.995 1.810 1.00 0.00 C ATOM 137 C GLY A 8 -2.920 -0.982 1.991 1.00 0.00 C ATOM 138 O GLY A 8 -3.963 -1.292 2.530 1.00 0.00 O ATOM 0 H GLY A 8 -0.181 -1.108 0.722 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.196 -3.003 1.741 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.128 -1.977 2.677 1.00 0.00 H new ATOM 142 N ILE A 9 -2.722 0.227 1.543 1.00 0.00 N ATOM 143 CA ILE A 9 -3.789 1.260 1.688 1.00 0.00 C ATOM 144 C ILE A 9 -4.836 1.093 0.586 1.00 0.00 C ATOM 145 O ILE A 9 -6.018 1.273 0.805 1.00 0.00 O ATOM 146 CB ILE A 9 -3.067 2.599 1.543 1.00 0.00 C ATOM 147 CG1 ILE A 9 -1.953 2.693 2.588 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.063 3.741 1.755 1.00 0.00 C ATOM 149 CD1 ILE A 9 -1.212 4.020 2.424 1.00 0.00 C ATOM 0 H ILE A 9 -1.869 0.545 1.083 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.314 1.182 2.640 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.636 2.674 0.545 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.373 2.620 3.591 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.260 1.860 2.472 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.549 4.696 1.652 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.857 3.674 1.011 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.494 3.667 2.753 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.418 4.088 3.168 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.779 4.074 1.425 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.910 4.846 2.562 1.00 0.00 H new ATOM 161 N LYS A 10 -4.411 0.751 -0.596 1.00 0.00 N ATOM 162 CA LYS A 10 -5.379 0.571 -1.716 1.00 0.00 C ATOM 163 C LYS A 10 -6.166 -0.729 -1.530 1.00 0.00 C ATOM 164 O LYS A 10 -7.249 -0.890 -2.056 1.00 0.00 O ATOM 165 CB LYS A 10 -4.517 0.501 -2.976 1.00 0.00 C ATOM 166 CG LYS A 10 -3.677 -0.778 -2.951 1.00 0.00 C ATOM 167 CD LYS A 10 -4.295 -1.814 -3.892 1.00 0.00 C ATOM 168 CE LYS A 10 -4.111 -1.361 -5.342 1.00 0.00 C ATOM 169 NZ LYS A 10 -5.433 -1.594 -5.987 1.00 0.00 N ATOM 0 H LYS A 10 -3.434 0.588 -0.837 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.109 1.379 -1.766 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.150 0.516 -3.863 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.867 1.374 -3.034 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.654 -0.559 -3.256 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.630 -1.175 -1.937 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.824 -2.785 -3.741 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.355 -1.936 -3.670 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.826 -0.310 -5.394 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.324 -1.930 -5.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.387 -1.307 -6.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.675 -2.604 -5.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.161 -1.034 -5.499 1.00 0.00 H new ATOM 183 N SER A 11 -5.630 -1.656 -0.785 1.00 0.00 N ATOM 184 CA SER A 11 -6.348 -2.943 -0.565 1.00 0.00 C ATOM 185 C SER A 11 -7.423 -2.771 0.510 1.00 0.00 C ATOM 186 O SER A 11 -8.414 -3.473 0.530 1.00 0.00 O ATOM 187 CB SER A 11 -5.273 -3.923 -0.097 1.00 0.00 C ATOM 188 OG SER A 11 -4.936 -4.796 -1.168 1.00 0.00 O ATOM 0 H SER A 11 -4.726 -1.578 -0.319 1.00 0.00 H new ATOM 0 HA SER A 11 -6.853 -3.293 -1.465 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.389 -3.379 0.236 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.634 -4.497 0.756 1.00 0.00 H new ATOM 0 HG SER A 11 -4.655 -5.663 -0.807 1.00 0.00 H new ATOM 194 N LEU A 12 -7.236 -1.840 1.405 1.00 0.00 N ATOM 195 CA LEU A 12 -8.248 -1.623 2.479 1.00 0.00 C ATOM 196 C LEU A 12 -9.359 -0.697 1.978 1.00 0.00 C ATOM 197 O LEU A 12 -10.434 -0.642 2.541 1.00 0.00 O ATOM 198 CB LEU A 12 -7.477 -0.965 3.624 1.00 0.00 C ATOM 199 CG LEU A 12 -7.496 -1.882 4.847 1.00 0.00 C ATOM 200 CD1 LEU A 12 -8.939 -2.087 5.311 1.00 0.00 C ATOM 201 CD2 LEU A 12 -6.883 -3.235 4.479 1.00 0.00 C ATOM 0 H LEU A 12 -6.427 -1.220 1.440 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.725 -2.552 2.791 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.449 -0.770 3.319 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.924 -0.002 3.871 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.918 -1.426 5.651 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.951 -2.741 6.183 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.377 -1.124 5.573 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.518 -2.542 4.508 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.896 -3.890 5.351 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.461 -3.690 3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.854 -3.091 4.149 1.00 0.00 H new ATOM 213 N PHE A 13 -9.108 0.031 0.925 1.00 0.00 N ATOM 214 CA PHE A 13 -10.152 0.953 0.390 1.00 0.00 C ATOM 215 C PHE A 13 -11.193 0.165 -0.411 1.00 0.00 C ATOM 216 O PHE A 13 -11.159 -1.048 -0.454 1.00 0.00 O ATOM 217 CB PHE A 13 -9.397 1.922 -0.520 1.00 0.00 C ATOM 218 CG PHE A 13 -9.105 3.197 0.234 1.00 0.00 C ATOM 219 CD1 PHE A 13 -10.157 3.977 0.727 1.00 0.00 C ATOM 220 CD2 PHE A 13 -7.779 3.599 0.440 1.00 0.00 C ATOM 221 CE1 PHE A 13 -9.885 5.160 1.426 1.00 0.00 C ATOM 222 CE2 PHE A 13 -7.507 4.781 1.139 1.00 0.00 C ATOM 223 CZ PHE A 13 -8.561 5.562 1.632 1.00 0.00 C ATOM 0 H PHE A 13 -8.227 0.028 0.412 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.689 1.474 1.183 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.467 1.467 -0.861 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.990 2.140 -1.408 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -11.179 3.667 0.568 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.967 2.997 0.060 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.697 5.762 1.806 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.485 5.091 1.298 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.351 6.474 2.171 1.00 0.00 H new HETATM 233 N NH2 A 14 -12.126 0.812 -1.054 1.00 0.00 N TER 236 NH2 A 14