USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.938 -10.341 0.747 1.00 0.00 N ATOM 2 CA GLU A 1 -12.343 -8.974 0.351 1.00 0.00 C ATOM 3 C GLU A 1 -11.214 -8.328 -0.501 1.00 0.00 C ATOM 4 O GLU A 1 -10.095 -8.114 -0.021 1.00 0.00 O ATOM 5 CB GLU A 1 -12.707 -8.144 1.611 1.00 0.00 C ATOM 6 CG GLU A 1 -13.407 -6.801 1.305 1.00 0.00 C ATOM 7 CD GLU A 1 -13.752 -6.010 2.569 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.850 -6.220 3.133 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.929 -5.175 3.005 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.692 -10.775 1.317 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.774 -10.915 -0.105 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.063 -10.295 1.307 1.00 0.00 H new ATOM 0 HA GLU A 1 -13.238 -9.005 -0.271 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.356 -8.742 2.251 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.797 -7.946 2.177 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.761 -6.196 0.669 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.320 -6.993 0.741 1.00 0.00 H new ATOM 17 N LEU A 2 -11.556 -7.967 -1.749 1.00 0.00 N ATOM 18 CA LEU A 2 -10.706 -7.110 -2.619 1.00 0.00 C ATOM 19 C LEU A 2 -10.995 -5.611 -2.302 1.00 0.00 C ATOM 20 O LEU A 2 -12.165 -5.214 -2.231 1.00 0.00 O ATOM 21 CB LEU A 2 -11.049 -7.451 -4.101 1.00 0.00 C ATOM 22 CG LEU A 2 -10.186 -6.780 -5.209 1.00 0.00 C ATOM 23 CD1 LEU A 2 -8.751 -7.342 -5.265 1.00 0.00 C ATOM 24 CD2 LEU A 2 -10.858 -6.918 -6.590 1.00 0.00 C ATOM 0 H LEU A 2 -12.428 -8.257 -2.191 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.646 -7.291 -2.442 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.974 -8.531 -4.224 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.091 -7.182 -4.276 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.115 -5.724 -4.947 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.194 -6.839 -6.055 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.257 -7.173 -4.308 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.787 -8.412 -5.471 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.235 -6.441 -7.347 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.979 -7.974 -6.832 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.836 -6.437 -6.569 1.00 0.00 H new ATOM 36 N LEU A 3 -9.938 -4.783 -2.159 1.00 0.00 N ATOM 37 CA LEU A 3 -10.091 -3.299 -2.135 1.00 0.00 C ATOM 38 C LEU A 3 -9.414 -2.719 -3.407 1.00 0.00 C ATOM 39 O LEU A 3 -10.095 -2.610 -4.433 1.00 0.00 O ATOM 40 CB LEU A 3 -9.882 -2.520 -0.781 1.00 0.00 C ATOM 41 CG LEU A 3 -9.384 -3.136 0.564 1.00 0.00 C ATOM 42 CD1 LEU A 3 -10.063 -4.443 1.014 1.00 0.00 C ATOM 43 CD2 LEU A 3 -7.851 -3.222 0.674 1.00 0.00 C ATOM 0 H LEU A 3 -8.976 -5.106 -2.059 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.161 -3.097 -2.173 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.187 -1.712 -1.010 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.843 -2.059 -0.555 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.727 -2.396 1.287 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.631 -4.770 1.960 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.132 -4.272 1.143 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -9.907 -5.213 0.258 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.579 -3.660 1.634 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.463 -3.845 -0.132 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.424 -2.222 0.597 1.00 0.00 H new ATOM 55 N GLU A 4 -8.121 -2.322 -3.370 1.00 0.00 N ATOM 56 CA GLU A 4 -7.470 -1.532 -4.469 1.00 0.00 C ATOM 57 C GLU A 4 -8.067 -0.073 -4.580 1.00 0.00 C ATOM 58 O GLU A 4 -9.150 0.204 -4.057 1.00 0.00 O ATOM 59 CB GLU A 4 -7.209 -2.273 -5.830 1.00 0.00 C ATOM 60 CG GLU A 4 -7.559 -3.770 -6.027 1.00 0.00 C ATOM 61 CD GLU A 4 -6.610 -4.504 -6.979 1.00 0.00 C ATOM 62 OE1 GLU A 4 -6.714 -4.314 -8.211 1.00 0.00 O ATOM 63 OE2 GLU A 4 -5.755 -5.276 -6.494 1.00 0.00 O ATOM 0 H GLU A 4 -7.496 -2.532 -2.592 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.437 -1.413 -4.142 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.749 -1.720 -6.598 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.146 -2.167 -6.048 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.544 -4.268 -5.058 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.576 -3.849 -6.410 1.00 0.00 H new ATOM 70 N LEU A 5 -7.462 0.990 -5.133 1.00 0.00 N ATOM 71 CA LEU A 5 -6.447 0.962 -6.219 1.00 0.00 C ATOM 72 C LEU A 5 -4.983 0.911 -5.690 1.00 0.00 C ATOM 73 O LEU A 5 -4.660 1.431 -4.617 1.00 0.00 O ATOM 74 CB LEU A 5 -6.849 2.151 -7.155 1.00 0.00 C ATOM 75 CG LEU A 5 -5.826 2.716 -8.182 1.00 0.00 C ATOM 76 CD1 LEU A 5 -6.511 3.109 -9.506 1.00 0.00 C ATOM 77 CD2 LEU A 5 -5.071 3.929 -7.595 1.00 0.00 C ATOM 0 H LEU A 5 -7.671 1.940 -4.827 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.448 0.041 -6.802 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.731 1.838 -7.715 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.155 2.978 -6.514 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.108 1.923 -8.394 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.766 3.500 -10.199 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.989 2.232 -9.943 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.263 3.874 -9.313 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.361 4.307 -8.331 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.784 4.714 -7.342 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.534 3.624 -6.697 1.00 0.00 H new ATOM 89 N ASP A 6 -4.107 0.268 -6.495 1.00 0.00 N ATOM 90 CA ASP A 6 -2.660 0.098 -6.189 1.00 0.00 C ATOM 91 C ASP A 6 -1.906 1.454 -6.266 1.00 0.00 C ATOM 92 O ASP A 6 -1.579 1.955 -7.349 1.00 0.00 O ATOM 93 CB ASP A 6 -2.014 -0.935 -7.159 1.00 0.00 C ATOM 94 CG ASP A 6 -2.345 -2.410 -6.890 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.124 -2.884 -5.754 1.00 0.00 O ATOM 96 OD2 ASP A 6 -2.804 -3.106 -7.823 1.00 0.00 O ATOM 0 H ASP A 6 -4.382 -0.152 -7.383 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.577 -0.278 -5.169 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.325 -0.693 -8.175 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.932 -0.813 -7.119 1.00 0.00 H new ATOM 101 N LYS A 7 -1.651 2.023 -5.080 1.00 0.00 N ATOM 102 CA LYS A 7 -0.927 3.308 -4.928 1.00 0.00 C ATOM 103 C LYS A 7 0.611 3.113 -4.799 1.00 0.00 C ATOM 104 O LYS A 7 1.346 3.747 -5.560 1.00 0.00 O ATOM 105 CB LYS A 7 -1.580 4.188 -3.819 1.00 0.00 C ATOM 106 CG LYS A 7 -1.504 3.685 -2.353 1.00 0.00 C ATOM 107 CD LYS A 7 -2.259 4.575 -1.352 1.00 0.00 C ATOM 108 CE LYS A 7 -2.145 4.044 0.088 1.00 0.00 C ATOM 109 NZ LYS A 7 -2.849 4.918 1.042 1.00 0.00 N ATOM 0 H LYS A 7 -1.938 1.610 -4.193 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.036 3.878 -5.851 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.117 5.174 -3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.632 4.320 -4.073 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.909 2.674 -2.304 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.458 3.624 -2.053 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.863 5.589 -1.397 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.310 4.630 -1.636 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.560 3.038 0.140 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.094 3.970 0.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.753 4.532 2.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.436 5.872 1.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.856 4.968 0.789 1.00 0.00 H new ATOM 123 N TRP A 8 1.095 2.330 -3.799 1.00 0.00 N ATOM 124 CA TRP A 8 2.489 2.438 -3.252 1.00 0.00 C ATOM 125 C TRP A 8 2.809 3.771 -2.471 1.00 0.00 C ATOM 126 O TRP A 8 3.627 3.744 -1.548 1.00 0.00 O ATOM 127 CB TRP A 8 3.552 2.013 -4.314 1.00 0.00 C ATOM 128 CG TRP A 8 4.943 1.578 -3.826 1.00 0.00 C ATOM 129 CD1 TRP A 8 5.431 0.251 -3.826 1.00 0.00 C ATOM 130 CD2 TRP A 8 6.035 2.366 -3.501 1.00 0.00 C ATOM 131 NE1 TRP A 8 6.800 0.192 -3.501 1.00 0.00 N ATOM 132 CE2 TRP A 8 7.154 1.518 -3.306 1.00 0.00 C ATOM 133 CE3 TRP A 8 6.180 3.774 -3.406 1.00 0.00 C ATOM 134 CZ2 TRP A 8 8.426 2.071 -3.019 1.00 0.00 C ATOM 135 CZ3 TRP A 8 7.438 4.297 -3.099 1.00 0.00 C ATOM 136 CH2 TRP A 8 8.542 3.461 -2.913 1.00 0.00 C ATOM 0 H TRP A 8 0.538 1.606 -3.345 1.00 0.00 H new ATOM 0 HA TRP A 8 2.555 1.705 -2.448 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.132 1.191 -4.893 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.688 2.849 -5.000 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.825 -0.615 -4.049 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.393 -0.634 -3.426 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.336 4.428 -3.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.287 1.434 -2.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.560 5.366 -3.004 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.503 3.896 -2.683 1.00 0.00 H new ATOM 147 N ALA A 9 2.187 4.912 -2.849 1.00 0.00 N ATOM 148 CA ALA A 9 2.536 6.297 -2.437 1.00 0.00 C ATOM 149 C ALA A 9 3.792 6.831 -3.187 1.00 0.00 C ATOM 150 O ALA A 9 4.837 7.077 -2.576 1.00 0.00 O ATOM 151 CB ALA A 9 2.502 6.546 -0.913 1.00 0.00 C ATOM 0 H ALA A 9 1.387 4.894 -3.482 1.00 0.00 H new ATOM 0 HA ALA A 9 1.718 6.933 -2.776 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.770 7.582 -0.708 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.499 6.349 -0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.213 5.883 -0.420 1.00 0.00 H new ATOM 157 N SER A 10 3.665 6.997 -4.525 1.00 0.00 N ATOM 158 CA SER A 10 4.766 7.481 -5.402 1.00 0.00 C ATOM 159 C SER A 10 4.323 8.752 -6.194 1.00 0.00 C ATOM 160 O SER A 10 4.163 8.737 -7.419 1.00 0.00 O ATOM 161 CB SER A 10 5.235 6.298 -6.286 1.00 0.00 C ATOM 162 OG SER A 10 6.340 6.672 -7.099 1.00 0.00 O ATOM 0 H SER A 10 2.800 6.801 -5.029 1.00 0.00 H new ATOM 0 HA SER A 10 5.626 7.809 -4.819 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.514 5.456 -5.653 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.412 5.963 -6.917 1.00 0.00 H new ATOM 0 HG SER A 10 6.617 5.907 -7.646 1.00 0.00 H new ATOM 168 N LEU A 11 4.191 9.869 -5.456 1.00 0.00 N ATOM 169 CA LEU A 11 4.096 11.245 -6.020 1.00 0.00 C ATOM 170 C LEU A 11 5.531 11.847 -5.999 1.00 0.00 C ATOM 171 O LEU A 11 6.247 11.671 -5.002 1.00 0.00 O ATOM 172 CB LEU A 11 3.189 12.158 -5.138 1.00 0.00 C ATOM 173 CG LEU A 11 1.665 11.887 -4.976 1.00 0.00 C ATOM 174 CD1 LEU A 11 0.879 12.006 -6.293 1.00 0.00 C ATOM 175 CD2 LEU A 11 1.323 10.583 -4.229 1.00 0.00 C ATOM 0 H LEU A 11 4.146 9.851 -4.437 1.00 0.00 H new ATOM 0 HA LEU A 11 3.672 11.194 -7.023 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.618 12.156 -4.136 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.290 13.172 -5.526 1.00 0.00 H new ATOM 0 HG LEU A 11 1.329 12.697 -4.328 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.176 11.805 -6.107 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.991 13.013 -6.694 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.264 11.284 -7.013 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.240 10.475 -4.162 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.740 9.734 -4.770 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.747 10.617 -3.225 1.00 0.00 H new ATOM 187 N TRP A 12 5.962 12.572 -7.058 1.00 0.00 N ATOM 188 CA TRP A 12 7.377 13.041 -7.149 1.00 0.00 C ATOM 189 C TRP A 12 7.627 14.392 -6.416 1.00 0.00 C ATOM 190 O TRP A 12 7.734 14.348 -5.185 1.00 0.00 O ATOM 191 CB TRP A 12 8.019 12.780 -8.557 1.00 0.00 C ATOM 192 CG TRP A 12 9.390 12.084 -8.433 1.00 0.00 C ATOM 193 CD1 TRP A 12 10.637 12.741 -8.419 1.00 0.00 C ATOM 194 CD2 TRP A 12 9.630 10.824 -7.889 1.00 0.00 C ATOM 195 NE1 TRP A 12 11.647 11.939 -7.858 1.00 0.00 N ATOM 196 CE2 TRP A 12 10.993 10.767 -7.504 1.00 0.00 C ATOM 197 CE3 TRP A 12 8.724 9.805 -7.480 1.00 0.00 C ATOM 198 CZ2 TRP A 12 11.451 9.710 -6.679 1.00 0.00 C ATOM 199 CZ3 TRP A 12 9.209 8.762 -6.690 1.00 0.00 C ATOM 200 CH2 TRP A 12 10.548 8.718 -6.292 1.00 0.00 C ATOM 0 H TRP A 12 5.373 12.843 -7.845 1.00 0.00 H new ATOM 0 HA TRP A 12 8.008 12.395 -6.539 1.00 0.00 H new ATOM 0 HB2 TRP A 12 7.349 12.162 -9.155 1.00 0.00 H new ATOM 0 HB3 TRP A 12 8.137 13.726 -9.085 1.00 0.00 H new ATOM 0 HD1 TRP A 12 10.798 13.741 -8.794 1.00 0.00 H new ATOM 0 HE1 TRP A 12 12.634 12.167 -7.739 1.00 0.00 H new ATOM 0 HE3 TRP A 12 7.685 9.838 -7.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 12.481 9.672 -6.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 8.538 7.975 -6.381 1.00 0.00 H new ATOM 0 HH2 TRP A 12 10.891 7.902 -5.674 1.00 0.00 H new ATOM 211 N ASN A 13 7.766 15.551 -7.091 1.00 0.00 N ATOM 212 CA ASN A 13 8.274 16.790 -6.427 1.00 0.00 C ATOM 213 C ASN A 13 7.540 18.057 -6.917 1.00 0.00 C ATOM 214 O ASN A 13 7.598 18.381 -8.125 1.00 0.00 O ATOM 215 CB ASN A 13 9.829 16.883 -6.467 1.00 0.00 C ATOM 216 CG ASN A 13 10.507 17.147 -7.830 1.00 0.00 C ATOM 217 OD1 ASN A 13 10.577 16.277 -8.696 1.00 0.00 O ATOM 218 ND2 ASN A 13 11.039 18.342 -8.037 1.00 0.00 N ATOM 219 OXT ASN A 13 7.025 18.812 -6.061 1.00 0.00 O ATOM 0 H ASN A 13 7.541 15.665 -8.079 1.00 0.00 H new ATOM 0 HA ASN A 13 8.028 16.721 -5.367 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.133 17.676 -5.784 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.229 15.950 -6.071 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.510 18.545 -8.919 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.978 19.060 -7.315 1.00 0.00 H new TER 226 ASN A 13