USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 GLU N :NH3+ -114:sc= -0.57 (180deg=-2!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 48:sc= 0.182 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.841 0.234 1.750 1.00 0.00 N ATOM 2 CA GLU A 1 -4.751 0.879 2.517 1.00 0.00 C ATOM 3 C GLU A 1 -3.503 1.159 1.629 1.00 0.00 C ATOM 4 O GLU A 1 -3.174 2.341 1.534 1.00 0.00 O ATOM 5 CB GLU A 1 -4.439 0.272 3.911 1.00 0.00 C ATOM 6 CG GLU A 1 -5.626 0.240 4.901 1.00 0.00 C ATOM 7 CD GLU A 1 -5.269 -0.398 6.245 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.387 -1.637 6.377 1.00 0.00 O ATOM 9 OE2 GLU A 1 -4.872 0.336 7.177 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.653 0.881 1.689 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.505 0.009 0.792 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.132 -0.642 2.230 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.152 1.852 2.803 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -4.076 -0.746 3.772 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.626 0.841 4.363 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.978 1.258 5.071 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.452 -0.312 4.451 1.00 0.00 H new ATOM 17 N LEU A 2 -2.712 0.337 0.897 1.00 0.00 N ATOM 18 CA LEU A 2 -2.590 -1.150 0.856 1.00 0.00 C ATOM 19 C LEU A 2 -2.112 -1.595 -0.567 1.00 0.00 C ATOM 20 O LEU A 2 -0.976 -2.066 -0.636 1.00 0.00 O ATOM 21 CB LEU A 2 -3.479 -2.231 1.563 1.00 0.00 C ATOM 22 CG LEU A 2 -2.821 -2.994 2.761 1.00 0.00 C ATOM 23 CD1 LEU A 2 -3.866 -3.777 3.584 1.00 0.00 C ATOM 24 CD2 LEU A 2 -1.680 -3.945 2.340 1.00 0.00 C ATOM 0 H LEU A 2 -2.057 0.751 0.233 1.00 0.00 H new ATOM 0 HA LEU A 2 -1.911 -1.195 1.707 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.386 -1.746 1.923 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -3.785 -2.964 0.817 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.381 -2.213 3.381 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.370 -4.293 4.406 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.607 -3.085 3.984 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.361 -4.507 2.944 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.273 -4.438 3.223 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -2.068 -4.696 1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.893 -3.374 1.848 1.00 0.00 H new ATOM 36 N LEU A 3 -2.739 -1.562 -1.769 1.00 0.00 N ATOM 37 CA LEU A 3 -4.107 -1.087 -2.146 1.00 0.00 C ATOM 38 C LEU A 3 -4.526 0.398 -1.881 1.00 0.00 C ATOM 39 O LEU A 3 -3.679 1.295 -1.896 1.00 0.00 O ATOM 40 CB LEU A 3 -5.236 -2.173 -2.176 1.00 0.00 C ATOM 41 CG LEU A 3 -4.929 -3.554 -2.827 1.00 0.00 C ATOM 42 CD1 LEU A 3 -4.575 -4.599 -1.755 1.00 0.00 C ATOM 43 CD2 LEU A 3 -6.101 -4.055 -3.700 1.00 0.00 C ATOM 0 H LEU A 3 -2.249 -1.905 -2.595 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.912 -0.924 -3.206 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.547 -2.355 -1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.092 -1.745 -2.697 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.067 -3.415 -3.480 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.365 -5.555 -2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.696 -4.269 -1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.414 -4.714 -1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.844 -5.021 -4.134 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.994 -4.160 -3.084 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.293 -3.338 -4.498 1.00 0.00 H new ATOM 55 N GLU A 4 -5.849 0.670 -1.787 1.00 0.00 N ATOM 56 CA GLU A 4 -6.598 1.646 -2.643 1.00 0.00 C ATOM 57 C GLU A 4 -5.852 2.451 -3.771 1.00 0.00 C ATOM 58 O GLU A 4 -4.880 3.154 -3.502 1.00 0.00 O ATOM 59 CB GLU A 4 -7.516 2.499 -1.712 1.00 0.00 C ATOM 60 CG GLU A 4 -8.269 3.692 -2.353 1.00 0.00 C ATOM 61 CD GLU A 4 -9.415 4.240 -1.500 1.00 0.00 C ATOM 62 OE1 GLU A 4 -9.157 5.047 -0.579 1.00 0.00 O ATOM 63 OE2 GLU A 4 -10.583 3.871 -1.754 1.00 0.00 O ATOM 0 H GLU A 4 -6.448 0.211 -1.100 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.182 1.030 -3.326 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.256 1.834 -1.267 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.904 2.886 -0.897 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.558 4.495 -2.546 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.667 3.380 -3.319 1.00 0.00 H new ATOM 70 N LEU A 5 -6.367 2.553 -5.014 1.00 0.00 N ATOM 71 CA LEU A 5 -6.628 1.377 -5.899 1.00 0.00 C ATOM 72 C LEU A 5 -5.395 0.433 -6.109 1.00 0.00 C ATOM 73 O LEU A 5 -5.506 -0.754 -5.787 1.00 0.00 O ATOM 74 CB LEU A 5 -7.270 1.832 -7.253 1.00 0.00 C ATOM 75 CG LEU A 5 -8.650 2.569 -7.279 1.00 0.00 C ATOM 76 CD1 LEU A 5 -9.699 2.012 -6.294 1.00 0.00 C ATOM 77 CD2 LEU A 5 -8.539 4.104 -7.144 1.00 0.00 C ATOM 0 H LEU A 5 -6.616 3.446 -5.440 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.349 0.756 -5.367 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.549 2.485 -7.745 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.371 0.942 -7.874 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.020 2.351 -8.281 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -10.622 2.585 -6.383 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.897 0.966 -6.527 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.320 2.091 -5.275 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.536 4.545 -7.170 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.058 4.352 -6.198 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.945 4.500 -7.968 1.00 0.00 H new ATOM 89 N ASP A 6 -4.230 0.945 -6.570 1.00 0.00 N ATOM 90 CA ASP A 6 -2.914 0.284 -6.311 1.00 0.00 C ATOM 91 C ASP A 6 -2.195 0.865 -5.060 1.00 0.00 C ATOM 92 O ASP A 6 -1.695 0.086 -4.245 1.00 0.00 O ATOM 93 CB ASP A 6 -1.913 0.340 -7.507 1.00 0.00 C ATOM 94 CG ASP A 6 -2.171 -0.600 -8.687 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.472 -1.795 -8.467 1.00 0.00 O ATOM 96 OD2 ASP A 6 -2.028 -0.156 -9.848 1.00 0.00 O ATOM 0 H ASP A 6 -4.166 1.803 -7.118 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.188 -0.758 -6.145 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.899 1.362 -7.887 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.915 0.130 -7.121 1.00 0.00 H new ATOM 101 N LYS A 7 -1.992 2.196 -4.977 1.00 0.00 N ATOM 102 CA LYS A 7 -0.621 2.739 -4.799 1.00 0.00 C ATOM 103 C LYS A 7 0.008 2.446 -3.413 1.00 0.00 C ATOM 104 O LYS A 7 -0.596 2.675 -2.361 1.00 0.00 O ATOM 105 CB LYS A 7 -0.545 4.268 -5.072 1.00 0.00 C ATOM 106 CG LYS A 7 -1.121 4.749 -6.421 1.00 0.00 C ATOM 107 CD LYS A 7 -0.616 6.148 -6.838 1.00 0.00 C ATOM 108 CE LYS A 7 -1.488 6.839 -7.904 1.00 0.00 C ATOM 109 NZ LYS A 7 -2.752 7.352 -7.337 1.00 0.00 N ATOM 0 H LYS A 7 -2.730 2.898 -5.028 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.036 2.204 -5.547 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.072 4.786 -4.270 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.500 4.574 -5.017 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.859 4.030 -7.197 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.209 4.767 -6.358 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.569 6.784 -5.954 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.401 6.057 -7.219 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.930 7.662 -8.351 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.710 6.133 -8.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.309 7.809 -8.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.297 6.563 -6.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.542 8.045 -6.591 1.00 0.00 H new ATOM 123 N TRP A 8 1.245 1.934 -3.406 1.00 0.00 N ATOM 124 CA TRP A 8 2.437 2.821 -3.259 1.00 0.00 C ATOM 125 C TRP A 8 3.677 1.915 -3.566 1.00 0.00 C ATOM 126 O TRP A 8 4.425 1.563 -2.651 1.00 0.00 O ATOM 127 CB TRP A 8 2.485 3.548 -1.865 1.00 0.00 C ATOM 128 CG TRP A 8 2.613 5.080 -1.859 1.00 0.00 C ATOM 129 CD1 TRP A 8 1.701 5.947 -1.210 1.00 0.00 C ATOM 130 CD2 TRP A 8 3.680 5.888 -2.230 1.00 0.00 C ATOM 131 NE1 TRP A 8 2.175 7.269 -1.155 1.00 0.00 N ATOM 132 CE2 TRP A 8 3.407 7.209 -1.783 1.00 0.00 C ATOM 133 CE3 TRP A 8 4.913 5.590 -2.866 1.00 0.00 C ATOM 134 CZ2 TRP A 8 4.372 8.232 -1.948 1.00 0.00 C ATOM 135 CZ3 TRP A 8 5.839 6.622 -3.039 1.00 0.00 C ATOM 136 CH2 TRP A 8 5.576 7.920 -2.581 1.00 0.00 C ATOM 0 H TRP A 8 1.458 0.941 -3.497 1.00 0.00 H new ATOM 0 HA TRP A 8 2.409 3.658 -3.956 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.579 3.286 -1.319 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.325 3.140 -1.303 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.752 5.629 -0.804 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.717 8.084 -0.747 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.131 4.589 -3.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.180 9.233 -1.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.776 6.415 -3.535 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.318 8.692 -2.720 1.00 0.00 H new ATOM 147 N ALA A 9 3.853 1.496 -4.849 1.00 0.00 N ATOM 148 CA ALA A 9 4.549 0.231 -5.257 1.00 0.00 C ATOM 149 C ALA A 9 3.483 -0.880 -5.501 1.00 0.00 C ATOM 150 O ALA A 9 2.657 -1.152 -4.621 1.00 0.00 O ATOM 151 CB ALA A 9 5.697 -0.320 -4.374 1.00 0.00 C ATOM 0 H ALA A 9 3.512 2.033 -5.646 1.00 0.00 H new ATOM 0 HA ALA A 9 5.085 0.527 -6.159 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.087 -1.238 -4.815 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.495 0.420 -4.311 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.318 -0.530 -3.374 1.00 0.00 H new ATOM 157 N SER A 10 3.502 -1.515 -6.693 1.00 0.00 N ATOM 158 CA SER A 10 2.429 -2.455 -7.127 1.00 0.00 C ATOM 159 C SER A 10 2.561 -3.892 -6.534 1.00 0.00 C ATOM 160 O SER A 10 3.246 -4.765 -7.077 1.00 0.00 O ATOM 161 CB SER A 10 2.302 -2.463 -8.670 1.00 0.00 C ATOM 162 OG SER A 10 3.489 -2.909 -9.319 1.00 0.00 O ATOM 0 H SER A 10 4.248 -1.397 -7.378 1.00 0.00 H new ATOM 0 HA SER A 10 1.498 -2.074 -6.707 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.472 -3.107 -8.958 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.060 -1.458 -9.015 1.00 0.00 H new ATOM 0 HG SER A 10 3.804 -3.733 -8.893 1.00 0.00 H new ATOM 168 N LEU A 11 1.821 -4.119 -5.435 1.00 0.00 N ATOM 169 CA LEU A 11 1.514 -5.468 -4.888 1.00 0.00 C ATOM 170 C LEU A 11 0.252 -6.011 -5.632 1.00 0.00 C ATOM 171 O LEU A 11 -0.793 -5.354 -5.691 1.00 0.00 O ATOM 172 CB LEU A 11 1.449 -5.336 -3.325 1.00 0.00 C ATOM 173 CG LEU A 11 0.561 -6.234 -2.410 1.00 0.00 C ATOM 174 CD1 LEU A 11 -0.863 -5.666 -2.235 1.00 0.00 C ATOM 175 CD2 LEU A 11 0.529 -7.736 -2.745 1.00 0.00 C ATOM 0 H LEU A 11 1.409 -3.364 -4.887 1.00 0.00 H new ATOM 0 HA LEU A 11 2.274 -6.229 -5.067 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.472 -5.454 -2.967 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.156 -4.307 -3.118 1.00 0.00 H new ATOM 0 HG LEU A 11 1.080 -6.190 -1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.442 -6.327 -1.590 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.807 -4.676 -1.783 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.348 -5.593 -3.208 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.122 -8.252 -2.039 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.149 -7.875 -3.757 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.537 -8.146 -2.676 1.00 0.00 H new ATOM 187 N TRP A 12 0.388 -7.219 -6.215 1.00 0.00 N ATOM 188 CA TRP A 12 -0.675 -7.868 -7.031 1.00 0.00 C ATOM 189 C TRP A 12 -1.715 -8.577 -6.111 1.00 0.00 C ATOM 190 O TRP A 12 -1.356 -9.414 -5.274 1.00 0.00 O ATOM 191 CB TRP A 12 0.024 -8.845 -8.023 1.00 0.00 C ATOM 192 CG TRP A 12 -0.876 -9.542 -9.056 1.00 0.00 C ATOM 193 CD1 TRP A 12 -1.098 -9.115 -10.384 1.00 0.00 C ATOM 194 CD2 TRP A 12 -1.586 -10.728 -8.929 1.00 0.00 C ATOM 195 NE1 TRP A 12 -1.938 -10.000 -11.088 1.00 0.00 N ATOM 196 CE2 TRP A 12 -2.236 -10.988 -10.160 1.00 0.00 C ATOM 197 CE3 TRP A 12 -1.727 -11.628 -7.841 1.00 0.00 C ATOM 198 CZ2 TRP A 12 -3.041 -12.144 -10.313 1.00 0.00 C ATOM 199 CZ3 TRP A 12 -2.536 -12.754 -8.010 1.00 0.00 C ATOM 200 CH2 TRP A 12 -3.181 -13.007 -9.221 1.00 0.00 C ATOM 0 H TRP A 12 1.237 -7.779 -6.137 1.00 0.00 H new ATOM 0 HA TRP A 12 -1.240 -7.132 -7.603 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.793 -8.291 -8.561 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.533 -9.614 -7.441 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.674 -8.217 -10.809 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -2.254 -9.931 -12.055 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -1.221 -11.447 -6.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.535 -12.354 -11.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -2.665 -13.442 -7.187 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -3.801 -13.886 -9.317 1.00 0.00 H new ATOM 211 N ASN A 13 -3.003 -8.250 -6.308 1.00 0.00 N ATOM 212 CA ASN A 13 -4.121 -8.831 -5.522 1.00 0.00 C ATOM 213 C ASN A 13 -4.640 -10.121 -6.204 1.00 0.00 C ATOM 214 O ASN A 13 -5.131 -10.063 -7.357 1.00 0.00 O ATOM 215 CB ASN A 13 -5.210 -7.741 -5.345 1.00 0.00 C ATOM 216 CG ASN A 13 -6.320 -8.080 -4.330 1.00 0.00 C ATOM 217 OD1 ASN A 13 -6.124 -7.991 -3.118 1.00 0.00 O ATOM 218 ND2 ASN A 13 -7.530 -8.348 -4.798 1.00 0.00 N ATOM 219 OXT ASN A 13 -4.537 -11.204 -5.588 1.00 0.00 O ATOM 0 H ASN A 13 -3.305 -7.578 -7.013 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.791 -9.134 -4.528 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.727 -6.815 -5.035 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.672 -7.551 -6.314 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.308 -8.482 -4.153 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.683 -8.420 -5.804 1.00 0.00 H new TER 226 ASN A 13