USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 ARG N :NH3+ -120:sc= -0.914 (180deg=-4.36!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00175) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.607 0.007 0.735 1.00 42.03 N ATOM 2 CA ARG A 1 2.052 -0.145 -0.645 1.00 53.24 C ATOM 3 C ARG A 1 3.417 -0.823 -0.705 1.00 61.43 C ATOM 4 O ARG A 1 4.177 -0.800 0.264 1.00 71.40 O ATOM 5 CB ARG A 1 2.117 1.219 -1.335 1.00 64.15 C ATOM 6 CG ARG A 1 1.005 1.444 -2.347 1.00 24.02 C ATOM 7 CD ARG A 1 1.147 0.519 -3.545 1.00 71.15 C ATOM 8 NE ARG A 1 0.283 -0.653 -3.437 1.00 72.42 N ATOM 9 CZ ARG A 1 0.037 -1.481 -4.447 1.00 23.24 C ATOM 10 NH1 ARG A 1 0.588 -1.266 -5.633 1.00 61.54 N ATOM 11 NH2 ARG A 1 -0.760 -2.527 -4.270 1.00 12.12 N ATOM 0 H1 ARG A 1 0.710 -0.502 0.869 1.00 42.03 H new ATOM 0 H2 ARG A 1 2.326 -0.384 1.377 1.00 42.03 H new ATOM 0 H3 ARG A 1 1.467 1.016 0.946 1.00 42.03 H new ATOM 0 HA ARG A 1 1.330 -0.774 -1.166 1.00 53.24 H new ATOM 0 HB2 ARG A 1 2.072 2.002 -0.578 1.00 64.15 H new ATOM 0 HB3 ARG A 1 3.079 1.317 -1.838 1.00 64.15 H new ATOM 0 HG2 ARG A 1 0.039 1.278 -1.870 1.00 24.02 H new ATOM 0 HG3 ARG A 1 1.021 2.481 -2.683 1.00 24.02 H new ATOM 0 HD2 ARG A 1 0.904 1.066 -4.456 1.00 71.15 H new ATOM 0 HD3 ARG A 1 2.185 0.197 -3.634 1.00 71.15 H new ATOM 0 HE ARG A 1 -0.156 -0.847 -2.537 1.00 72.42 H new ATOM 0 HH11 ARG A 1 1.202 -0.464 -5.772 1.00 61.54 H new ATOM 0 HH12 ARG A 1 0.398 -1.903 -6.407 1.00 61.54 H new ATOM 0 HH21 ARG A 1 -1.185 -2.696 -3.358 1.00 12.12 H new ATOM 0 HH22 ARG A 1 -0.948 -3.162 -5.046 1.00 12.12 H new ATOM 25 N LEU A 2 3.722 -1.427 -1.849 1.00 22.24 N ATOM 26 CA LEU A 2 4.996 -2.113 -2.035 1.00 60.24 C ATOM 27 C LEU A 2 6.004 -1.209 -2.738 1.00 75.01 C ATOM 28 O LEU A 2 7.209 -1.455 -2.697 1.00 22.25 O ATOM 29 CB LEU A 2 4.793 -3.396 -2.844 1.00 43.43 C ATOM 30 CG LEU A 2 4.412 -3.209 -4.313 1.00 65.25 C ATOM 31 CD1 LEU A 2 4.994 -4.330 -5.162 1.00 13.42 C ATOM 32 CD2 LEU A 2 2.900 -3.150 -4.469 1.00 11.31 C ATOM 0 H LEU A 2 3.105 -1.455 -2.661 1.00 22.24 H new ATOM 0 HA LEU A 2 5.390 -2.369 -1.051 1.00 60.24 H new ATOM 0 HB2 LEU A 2 5.713 -3.980 -2.799 1.00 43.43 H new ATOM 0 HB3 LEU A 2 4.016 -3.988 -2.360 1.00 43.43 H new ATOM 0 HG LEU A 2 4.830 -2.264 -4.659 1.00 65.25 H new ATOM 0 HD11 LEU A 2 4.713 -4.181 -6.204 1.00 13.42 H new ATOM 0 HD12 LEU A 2 6.081 -4.326 -5.075 1.00 13.42 H new ATOM 0 HD13 LEU A 2 4.606 -5.288 -4.815 1.00 13.42 H new ATOM 0 HD21 LEU A 2 2.648 -3.017 -5.521 1.00 11.31 H new ATOM 0 HD22 LEU A 2 2.460 -4.079 -4.105 1.00 11.31 H new ATOM 0 HD23 LEU A 2 2.507 -2.312 -3.893 1.00 11.31 H new ATOM 44 N PHE A 3 5.501 -0.160 -3.382 1.00 25.34 N ATOM 45 CA PHE A 3 6.358 0.782 -4.093 1.00 14.14 C ATOM 46 C PHE A 3 6.162 2.200 -3.564 1.00 4.13 C ATOM 47 O PHE A 3 7.127 2.886 -3.225 1.00 10.01 O ATOM 48 CB PHE A 3 6.062 0.740 -5.593 1.00 42.23 C ATOM 49 CG PHE A 3 6.735 -0.398 -6.305 1.00 64.22 C ATOM 50 CD1 PHE A 3 6.005 -1.260 -7.107 1.00 73.20 C ATOM 51 CD2 PHE A 3 8.099 -0.606 -6.173 1.00 51.11 C ATOM 52 CE1 PHE A 3 6.622 -2.309 -7.762 1.00 53.15 C ATOM 53 CE2 PHE A 3 8.722 -1.653 -6.827 1.00 15.24 C ATOM 54 CZ PHE A 3 7.982 -2.505 -7.623 1.00 51.32 C ATOM 0 H PHE A 3 4.506 0.059 -3.426 1.00 25.34 H new ATOM 0 HA PHE A 3 7.395 0.490 -3.926 1.00 14.14 H new ATOM 0 HB2 PHE A 3 4.985 0.664 -5.741 1.00 42.23 H new ATOM 0 HB3 PHE A 3 6.380 1.680 -6.044 1.00 42.23 H new ATOM 0 HD1 PHE A 3 4.942 -1.111 -7.222 1.00 73.20 H new ATOM 0 HD2 PHE A 3 8.682 0.058 -5.552 1.00 51.11 H new ATOM 0 HE1 PHE A 3 6.041 -2.975 -8.382 1.00 53.15 H new ATOM 0 HE2 PHE A 3 9.786 -1.804 -6.715 1.00 15.24 H new ATOM 0 HZ PHE A 3 8.466 -3.323 -8.136 1.00 51.32 H new ATOM 64 N ASP A 4 4.908 2.632 -3.497 1.00 1.43 N ATOM 65 CA ASP A 4 4.585 3.968 -3.009 1.00 52.10 C ATOM 66 C ASP A 4 5.197 4.207 -1.632 1.00 72.22 C ATOM 67 O ASP A 4 5.779 5.261 -1.373 1.00 73.45 O ATOM 68 CB ASP A 4 3.068 4.158 -2.947 1.00 5.43 C ATOM 69 CG ASP A 4 2.634 5.515 -3.464 1.00 15.50 C ATOM 70 OD1 ASP A 4 3.070 5.896 -4.570 1.00 72.13 O ATOM 71 OD2 ASP A 4 1.858 6.198 -2.762 1.00 74.40 O ATOM 0 H ASP A 4 4.098 2.077 -3.774 1.00 1.43 H new ATOM 0 HA ASP A 4 5.007 4.694 -3.704 1.00 52.10 H new ATOM 0 HB2 ASP A 4 2.583 3.377 -3.532 1.00 5.43 H new ATOM 0 HB3 ASP A 4 2.732 4.040 -1.917 1.00 5.43 H new ATOM 76 N LYS A 5 5.061 3.222 -0.751 1.00 73.30 N ATOM 77 CA LYS A 5 5.600 3.323 0.600 1.00 72.01 C ATOM 78 C LYS A 5 7.073 3.719 0.570 1.00 75.12 C ATOM 79 O LYS A 5 7.566 4.381 1.484 1.00 74.52 O ATOM 80 CB LYS A 5 5.433 1.993 1.339 1.00 42.13 C ATOM 81 CG LYS A 5 4.003 1.709 1.766 1.00 45.44 C ATOM 82 CD LYS A 5 3.490 2.764 2.731 1.00 0.51 C ATOM 83 CE LYS A 5 3.050 2.147 4.049 1.00 35.43 C ATOM 84 NZ LYS A 5 2.530 3.172 4.996 1.00 34.30 N ATOM 0 H LYS A 5 4.582 2.344 -0.949 1.00 73.30 H new ATOM 0 HA LYS A 5 5.044 4.097 1.129 1.00 72.01 H new ATOM 0 HB2 LYS A 5 5.779 1.184 0.696 1.00 42.13 H new ATOM 0 HB3 LYS A 5 6.073 1.994 2.221 1.00 42.13 H new ATOM 0 HG2 LYS A 5 3.360 1.675 0.887 1.00 45.44 H new ATOM 0 HG3 LYS A 5 3.951 0.727 2.237 1.00 45.44 H new ATOM 0 HD2 LYS A 5 4.272 3.500 2.916 1.00 0.51 H new ATOM 0 HD3 LYS A 5 2.652 3.295 2.279 1.00 0.51 H new ATOM 0 HE2 LYS A 5 2.277 1.402 3.861 1.00 35.43 H new ATOM 0 HE3 LYS A 5 3.892 1.626 4.505 1.00 35.43 H new ATOM 0 HZ1 LYS A 5 2.241 2.711 5.882 1.00 34.30 H new ATOM 0 HZ2 LYS A 5 3.275 3.870 5.196 1.00 34.30 H new ATOM 0 HZ3 LYS A 5 1.711 3.652 4.572 1.00 34.30 H new ATOM 98 N ILE A 6 7.769 3.311 -0.486 1.00 54.21 N ATOM 99 CA ILE A 6 9.184 3.626 -0.635 1.00 51.24 C ATOM 100 C ILE A 6 9.378 4.953 -1.361 1.00 62.04 C ATOM 101 O ILE A 6 10.333 5.684 -1.096 1.00 32.43 O ATOM 102 CB ILE A 6 9.929 2.519 -1.404 1.00 51.14 C ATOM 103 CG1 ILE A 6 9.827 1.190 -0.654 1.00 72.41 C ATOM 104 CG2 ILE A 6 11.386 2.906 -1.611 1.00 55.33 C ATOM 105 CD1 ILE A 6 8.557 0.424 -0.952 1.00 31.40 C ATOM 0 H ILE A 6 7.376 2.762 -1.250 1.00 54.21 H new ATOM 0 HA ILE A 6 9.599 3.701 0.370 1.00 51.24 H new ATOM 0 HB ILE A 6 9.463 2.400 -2.382 1.00 51.14 H new ATOM 0 HG12 ILE A 6 10.685 0.569 -0.912 1.00 72.41 H new ATOM 0 HG13 ILE A 6 9.883 1.382 0.418 1.00 72.41 H new ATOM 0 HG21 ILE A 6 11.899 2.114 -2.156 1.00 55.33 H new ATOM 0 HG22 ILE A 6 11.439 3.832 -2.183 1.00 55.33 H new ATOM 0 HG23 ILE A 6 11.865 3.050 -0.643 1.00 55.33 H new ATOM 0 HD11 ILE A 6 8.553 -0.507 -0.386 1.00 31.40 H new ATOM 0 HD12 ILE A 6 7.694 1.026 -0.667 1.00 31.40 H new ATOM 0 HD13 ILE A 6 8.508 0.201 -2.018 1.00 31.40 H new ATOM 117 N ARG A 7 8.466 5.259 -2.278 1.00 33.11 N ATOM 118 CA ARG A 7 8.536 6.498 -3.042 1.00 41.42 C ATOM 119 C ARG A 7 8.738 7.696 -2.118 1.00 50.03 C ATOM 120 O ARG A 7 9.636 8.510 -2.330 1.00 50.33 O ATOM 121 CB ARG A 7 7.262 6.687 -3.868 1.00 20.43 C ATOM 122 CG ARG A 7 7.476 6.523 -5.364 1.00 32.34 C ATOM 123 CD ARG A 7 7.659 5.062 -5.743 1.00 64.32 C ATOM 124 NE ARG A 7 9.005 4.791 -6.242 1.00 21.31 N ATOM 125 CZ ARG A 7 9.415 5.114 -7.463 1.00 41.04 C ATOM 126 NH1 ARG A 7 8.588 5.717 -8.306 1.00 10.21 N ATOM 127 NH2 ARG A 7 10.655 4.834 -7.844 1.00 2.51 N ATOM 0 H ARG A 7 7.670 4.665 -2.510 1.00 33.11 H new ATOM 0 HA ARG A 7 9.391 6.432 -3.715 1.00 41.42 H new ATOM 0 HB2 ARG A 7 6.514 5.968 -3.536 1.00 20.43 H new ATOM 0 HB3 ARG A 7 6.857 7.680 -3.674 1.00 20.43 H new ATOM 0 HG2 ARG A 7 6.623 6.936 -5.902 1.00 32.34 H new ATOM 0 HG3 ARG A 7 8.353 7.093 -5.672 1.00 32.34 H new ATOM 0 HD2 ARG A 7 7.461 4.434 -4.874 1.00 64.32 H new ATOM 0 HD3 ARG A 7 6.928 4.791 -6.505 1.00 64.32 H new ATOM 0 HE ARG A 7 9.666 4.328 -5.618 1.00 21.31 H new ATOM 0 HH11 ARG A 7 7.634 5.934 -8.017 1.00 10.21 H new ATOM 0 HH12 ARG A 7 8.906 5.964 -9.243 1.00 10.21 H new ATOM 0 HH21 ARG A 7 11.294 4.370 -7.199 1.00 2.51 H new ATOM 0 HH22 ARG A 7 10.969 5.083 -8.782 1.00 2.51 H new ATOM 141 N GLN A 8 7.896 7.796 -1.095 1.00 23.45 N ATOM 142 CA GLN A 8 7.982 8.894 -0.140 1.00 1.23 C ATOM 143 C GLN A 8 9.393 9.015 0.425 1.00 5.34 C ATOM 144 O GLN A 8 9.819 10.096 0.835 1.00 70.44 O ATOM 145 CB GLN A 8 6.980 8.689 0.998 1.00 64.41 C ATOM 146 CG GLN A 8 7.398 7.614 1.989 1.00 13.42 C ATOM 147 CD GLN A 8 6.417 7.466 3.136 1.00 4.01 C ATOM 148 OE1 GLN A 8 5.461 6.695 3.054 1.00 13.24 O ATOM 149 NE2 GLN A 8 6.651 8.205 4.214 1.00 12.41 N ATOM 0 H GLN A 8 7.147 7.130 -0.906 1.00 23.45 H new ATOM 0 HA GLN A 8 7.740 9.818 -0.665 1.00 1.23 H new ATOM 0 HB2 GLN A 8 6.849 9.631 1.530 1.00 64.41 H new ATOM 0 HB3 GLN A 8 6.011 8.425 0.575 1.00 64.41 H new ATOM 0 HG2 GLN A 8 7.489 6.661 1.468 1.00 13.42 H new ATOM 0 HG3 GLN A 8 8.383 7.855 2.387 1.00 13.42 H new ATOM 0 HE21 GLN A 8 7.456 8.831 4.238 1.00 12.41 H new ATOM 0 HE22 GLN A 8 6.026 8.147 5.018 1.00 12.41 H new ATOM 158 N VAL A 9 10.115 7.899 0.445 1.00 5.34 N ATOM 159 CA VAL A 9 11.480 7.880 0.960 1.00 54.43 C ATOM 160 C VAL A 9 12.479 8.284 -0.118 1.00 41.05 C ATOM 161 O VAL A 9 13.525 8.863 0.176 1.00 11.42 O ATOM 162 CB VAL A 9 11.857 6.488 1.499 1.00 70.23 C ATOM 163 CG1 VAL A 9 13.172 6.020 0.895 1.00 61.45 C ATOM 164 CG2 VAL A 9 11.936 6.508 3.018 1.00 51.33 C ATOM 0 H VAL A 9 9.778 6.996 0.111 1.00 5.34 H new ATOM 0 HA VAL A 9 11.521 8.600 1.777 1.00 54.43 H new ATOM 0 HB VAL A 9 11.079 5.782 1.208 1.00 70.23 H new ATOM 0 HG11 VAL A 9 13.422 5.034 1.288 1.00 61.45 H new ATOM 0 HG12 VAL A 9 13.075 5.965 -0.189 1.00 61.45 H new ATOM 0 HG13 VAL A 9 13.962 6.725 1.153 1.00 61.45 H new ATOM 0 HG21 VAL A 9 12.204 5.516 3.382 1.00 51.33 H new ATOM 0 HG22 VAL A 9 12.693 7.226 3.334 1.00 51.33 H new ATOM 0 HG23 VAL A 9 10.968 6.796 3.429 1.00 51.33 H new ATOM 174 N ILE A 10 12.150 7.975 -1.368 1.00 60.40 N ATOM 175 CA ILE A 10 13.018 8.307 -2.491 1.00 24.33 C ATOM 176 C ILE A 10 13.241 9.812 -2.587 1.00 1.22 C ATOM 177 O ILE A 10 14.375 10.288 -2.519 1.00 73.24 O ATOM 178 CB ILE A 10 12.435 7.799 -3.823 1.00 3.32 C ATOM 179 CG1 ILE A 10 12.164 6.295 -3.746 1.00 43.30 C ATOM 180 CG2 ILE A 10 13.383 8.114 -4.970 1.00 44.31 C ATOM 181 CD1 ILE A 10 11.750 5.688 -5.068 1.00 24.30 C ATOM 0 H ILE A 10 11.288 7.495 -1.628 1.00 60.40 H new ATOM 0 HA ILE A 10 13.972 7.812 -2.310 1.00 24.33 H new ATOM 0 HB ILE A 10 11.490 8.310 -4.008 1.00 3.32 H new ATOM 0 HG12 ILE A 10 13.061 5.790 -3.389 1.00 43.30 H new ATOM 0 HG13 ILE A 10 11.381 6.112 -3.010 1.00 43.30 H new ATOM 0 HG21 ILE A 10 12.957 7.749 -5.905 1.00 44.31 H new ATOM 0 HG22 ILE A 10 13.530 9.192 -5.035 1.00 44.31 H new ATOM 0 HG23 ILE A 10 14.342 7.627 -4.794 1.00 44.31 H new ATOM 0 HD11 ILE A 10 11.574 4.620 -4.939 1.00 24.30 H new ATOM 0 HD12 ILE A 10 10.835 6.167 -5.418 1.00 24.30 H new ATOM 0 HD13 ILE A 10 12.542 5.839 -5.802 1.00 24.30 H new ATOM 193 N ARG A 11 12.152 10.557 -2.743 1.00 13.22 N ATOM 194 CA ARG A 11 12.228 12.009 -2.847 1.00 53.34 C ATOM 195 C ARG A 11 13.086 12.424 -4.039 1.00 12.41 C ATOM 196 O ARG A 11 13.744 13.464 -4.012 1.00 3.43 O ATOM 197 CB ARG A 11 12.801 12.605 -1.560 1.00 51.33 C ATOM 198 CG ARG A 11 11.944 12.342 -0.333 1.00 30.11 C ATOM 199 CD ARG A 11 10.528 12.864 -0.519 1.00 40.24 C ATOM 200 NE ARG A 11 10.506 14.297 -0.802 1.00 31.13 N ATOM 201 CZ ARG A 11 10.722 15.231 0.118 1.00 22.40 C ATOM 202 NH1 ARG A 11 10.976 14.884 1.372 1.00 1.04 N ATOM 203 NH2 ARG A 11 10.685 16.514 -0.216 1.00 44.24 N ATOM 0 H ARG A 11 11.206 10.179 -2.800 1.00 13.22 H new ATOM 0 HA ARG A 11 11.218 12.391 -2.997 1.00 53.34 H new ATOM 0 HB2 ARG A 11 13.797 12.195 -1.392 1.00 51.33 H new ATOM 0 HB3 ARG A 11 12.917 13.681 -1.688 1.00 51.33 H new ATOM 0 HG2 ARG A 11 11.914 11.271 -0.131 1.00 30.11 H new ATOM 0 HG3 ARG A 11 12.397 12.818 0.537 1.00 30.11 H new ATOM 0 HD2 ARG A 11 10.048 12.326 -1.336 1.00 40.24 H new ATOM 0 HD3 ARG A 11 9.946 12.663 0.381 1.00 40.24 H new ATOM 0 HE ARG A 11 10.314 14.597 -1.758 1.00 31.13 H new ATOM 0 HH11 ARG A 11 11.006 13.898 1.632 1.00 1.04 H new ATOM 0 HH12 ARG A 11 11.142 15.603 2.077 1.00 1.04 H new ATOM 0 HH21 ARG A 11 10.491 16.785 -1.180 1.00 44.24 H new ATOM 0 HH22 ARG A 11 10.851 17.230 0.491 1.00 44.24 H new ATOM 217 N LYS A 12 13.074 11.604 -5.084 1.00 41.11 N ATOM 218 CA LYS A 12 13.850 11.885 -6.286 1.00 72.24 C ATOM 219 C LYS A 12 13.091 11.453 -7.537 1.00 32.41 C ATOM 220 O LYS A 12 12.464 10.393 -7.559 1.00 64.24 O ATOM 221 CB LYS A 12 15.201 11.170 -6.225 1.00 24.33 C ATOM 222 CG LYS A 12 16.291 11.985 -5.550 1.00 12.12 C ATOM 223 CD LYS A 12 16.390 11.664 -4.068 1.00 4.31 C ATOM 224 CE LYS A 12 17.618 12.307 -3.440 1.00 33.31 C ATOM 225 NZ LYS A 12 17.520 13.793 -3.426 1.00 21.43 N ATOM 0 H LYS A 12 12.535 10.739 -5.123 1.00 41.11 H new ATOM 0 HA LYS A 12 14.017 12.961 -6.337 1.00 72.24 H new ATOM 0 HB2 LYS A 12 15.080 10.228 -5.691 1.00 24.33 H new ATOM 0 HB3 LYS A 12 15.518 10.923 -7.238 1.00 24.33 H new ATOM 0 HG2 LYS A 12 17.248 11.784 -6.032 1.00 12.12 H new ATOM 0 HG3 LYS A 12 16.086 13.048 -5.680 1.00 12.12 H new ATOM 0 HD2 LYS A 12 15.493 12.015 -3.558 1.00 4.31 H new ATOM 0 HD3 LYS A 12 16.433 10.584 -3.931 1.00 4.31 H new ATOM 0 HE2 LYS A 12 17.738 11.941 -2.420 1.00 33.31 H new ATOM 0 HE3 LYS A 12 18.508 12.007 -3.993 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 18.368 14.193 -2.975 1.00 21.43 H new ATOM 0 HZ2 LYS A 12 17.448 14.145 -4.402 1.00 21.43 H new ATOM 0 HZ3 LYS A 12 16.676 14.080 -2.891 1.00 21.43 H new TER 239 LYS A 12