USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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= -0.286 X(o=-0.29,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.581 9.650 3.529 1.00 0.00 N ATOM 2 CA GLU A 1 4.304 8.213 3.789 1.00 0.00 C ATOM 3 C GLU A 1 5.581 7.382 3.705 1.00 0.00 C ATOM 4 O GLU A 1 6.182 7.254 2.638 1.00 0.00 O ATOM 5 CB GLU A 1 3.281 7.720 2.762 1.00 0.00 C ATOM 6 CG GLU A 1 1.957 7.298 3.378 1.00 0.00 C ATOM 7 CD GLU A 1 0.846 8.295 3.116 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.158 9.472 2.837 1.00 0.00 O ATOM 9 OE2 GLU A 1 -0.336 7.900 3.188 1.00 0.00 O ATOM 0 H1 GLU A 1 3.695 10.191 3.593 1.00 0.00 H new ATOM 0 H2 GLU A 1 5.256 10.007 4.235 1.00 0.00 H new ATOM 0 H3 GLU A 1 4.986 9.759 2.577 1.00 0.00 H new ATOM 0 HA GLU A 1 3.906 8.101 4.798 1.00 0.00 H new ATOM 0 HB2 GLU A 1 3.098 8.511 2.035 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.704 6.877 2.216 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.669 6.326 2.979 1.00 0.00 H new ATOM 0 HG3 GLU A 1 2.084 7.176 4.454 1.00 0.00 H new ATOM 18 N LEU A 2 5.990 6.817 4.837 1.00 0.00 N ATOM 19 CA LEU A 2 7.195 5.997 4.891 1.00 0.00 C ATOM 20 C LEU A 2 6.842 4.520 5.042 1.00 0.00 C ATOM 21 O LEU A 2 7.618 3.741 5.596 1.00 0.00 O ATOM 22 CB LEU A 2 8.089 6.442 6.051 1.00 0.00 C ATOM 23 CG LEU A 2 8.748 7.810 5.872 1.00 0.00 C ATOM 24 CD1 LEU A 2 7.805 8.918 6.313 1.00 0.00 C ATOM 25 CD2 LEU A 2 10.054 7.878 6.651 1.00 0.00 C ATOM 0 H LEU A 2 5.505 6.912 5.729 1.00 0.00 H new ATOM 0 HA LEU A 2 7.736 6.128 3.954 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.493 6.459 6.963 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.870 5.695 6.195 1.00 0.00 H new ATOM 0 HG LEU A 2 8.971 7.950 4.814 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.291 9.884 6.178 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.896 8.882 5.713 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.551 8.783 7.364 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.510 8.858 6.512 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.855 7.717 7.710 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.734 7.107 6.289 1.00 0.00 H new ATOM 37 N LEU A 3 5.669 4.141 4.544 1.00 0.00 N ATOM 38 CA LEU A 3 5.218 2.757 4.623 1.00 0.00 C ATOM 39 C LEU A 3 5.730 1.949 3.435 1.00 0.00 C ATOM 40 O LEU A 3 5.572 2.353 2.283 1.00 0.00 O ATOM 41 CB LEU A 3 3.689 2.698 4.672 1.00 0.00 C ATOM 42 CG LEU A 3 3.046 3.482 5.817 1.00 0.00 C ATOM 43 CD1 LEU A 3 1.637 3.914 5.442 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.030 2.648 7.089 1.00 0.00 C ATOM 0 H LEU A 3 5.015 4.773 4.082 1.00 0.00 H new ATOM 0 HA LEU A 3 5.622 2.322 5.537 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.296 3.076 3.728 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.383 1.655 4.750 1.00 0.00 H new ATOM 0 HG LEU A 3 3.641 4.377 6.000 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.195 4.470 6.268 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.675 4.548 4.556 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.030 3.033 5.232 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.569 3.221 7.894 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.458 1.736 6.919 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.052 2.389 7.367 1.00 0.00 H new ATOM 56 N GLU A 4 6.343 0.806 3.723 1.00 0.00 N ATOM 57 CA GLU A 4 6.877 -0.058 2.677 1.00 0.00 C ATOM 58 C GLU A 4 5.786 -0.960 2.106 1.00 0.00 C ATOM 59 O GLU A 4 5.864 -1.390 0.955 1.00 0.00 O ATOM 60 CB GLU A 4 8.025 -0.908 3.225 1.00 0.00 C ATOM 61 CG GLU A 4 9.376 -0.214 3.166 1.00 0.00 C ATOM 62 CD GLU A 4 10.442 -1.064 2.503 1.00 0.00 C ATOM 63 OE1 GLU A 4 10.114 -1.776 1.530 1.00 0.00 O ATOM 64 OE2 GLU A 4 11.605 -1.019 2.958 1.00 0.00 O ATOM 0 H GLU A 4 6.482 0.457 4.671 1.00 0.00 H new ATOM 0 HA GLU A 4 7.255 0.576 1.875 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.807 -1.175 4.259 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.079 -1.839 2.660 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.274 0.724 2.621 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.695 0.038 4.177 1.00 0.00 H new ATOM 71 N LEU A 5 4.768 -1.240 2.916 1.00 0.00 N ATOM 72 CA LEU A 5 3.661 -2.088 2.487 1.00 0.00 C ATOM 73 C LEU A 5 2.571 -1.276 1.787 1.00 0.00 C ATOM 74 O LEU A 5 1.437 -1.735 1.653 1.00 0.00 O ATOM 75 CB LEU A 5 3.067 -2.830 3.682 1.00 0.00 C ATOM 76 CG LEU A 5 2.687 -1.927 4.849 1.00 0.00 C ATOM 77 CD1 LEU A 5 1.185 -1.965 5.094 1.00 0.00 C ATOM 78 CD2 LEU A 5 3.447 -2.321 6.107 1.00 0.00 C ATOM 0 H LEU A 5 4.687 -0.892 3.872 1.00 0.00 H new ATOM 0 HA LEU A 5 4.057 -2.810 1.773 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.181 -3.374 3.354 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.786 -3.572 4.030 1.00 0.00 H new ATOM 0 HG LEU A 5 2.964 -0.905 4.590 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.936 -1.313 5.931 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.662 -1.624 4.201 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.880 -2.985 5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.160 -1.663 6.927 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.208 -3.352 6.369 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.518 -2.231 5.928 1.00 0.00 H new ATOM 90 N ASP A 6 2.916 -0.069 1.343 1.00 0.00 N ATOM 91 CA ASP A 6 1.959 0.795 0.659 1.00 0.00 C ATOM 92 C ASP A 6 1.652 0.283 -0.747 1.00 0.00 C ATOM 93 O ASP A 6 0.745 0.782 -1.412 1.00 0.00 O ATOM 94 CB ASP A 6 2.494 2.226 0.588 1.00 0.00 C ATOM 95 CG ASP A 6 3.778 2.324 -0.212 1.00 0.00 C ATOM 96 OD1 ASP A 6 4.462 1.290 -0.365 1.00 0.00 O ATOM 97 OD2 ASP A 6 4.100 3.434 -0.684 1.00 0.00 O ATOM 0 H ASP A 6 3.849 0.331 1.445 1.00 0.00 H new ATOM 0 HA ASP A 6 1.032 0.785 1.233 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.739 2.871 0.139 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.669 2.596 1.598 1.00 0.00 H new ATOM 102 N LYS A 7 2.411 -0.713 -1.195 1.00 0.00 N ATOM 103 CA LYS A 7 2.215 -1.287 -2.519 1.00 0.00 C ATOM 104 C LYS A 7 0.879 -2.019 -2.616 1.00 0.00 C ATOM 105 O LYS A 7 0.417 -2.345 -3.709 1.00 0.00 O ATOM 106 CB LYS A 7 3.359 -2.244 -2.850 1.00 0.00 C ATOM 107 CG LYS A 7 3.541 -2.472 -4.338 1.00 0.00 C ATOM 108 CD LYS A 7 4.908 -3.060 -4.651 1.00 0.00 C ATOM 109 CE LYS A 7 5.262 -2.901 -6.121 1.00 0.00 C ATOM 110 NZ LYS A 7 6.653 -2.403 -6.307 1.00 0.00 N ATOM 0 H LYS A 7 3.167 -1.138 -0.659 1.00 0.00 H new ATOM 0 HA LYS A 7 2.206 -0.470 -3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.286 -1.848 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.174 -3.202 -2.363 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.763 -3.144 -4.702 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.420 -1.528 -4.869 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.665 -2.569 -4.039 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.920 -4.117 -4.386 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.149 -3.860 -6.627 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.563 -2.209 -6.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.855 -2.308 -7.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.755 -1.476 -5.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.322 -3.076 -5.882 1.00 0.00 H new ATOM 124 N TRP A 8 0.265 -2.272 -1.468 1.00 0.00 N ATOM 125 CA TRP A 8 -1.018 -2.963 -1.419 1.00 0.00 C ATOM 126 C TRP A 8 -2.171 -2.025 -1.778 1.00 0.00 C ATOM 127 O TRP A 8 -3.321 -2.453 -1.875 1.00 0.00 O ATOM 128 CB TRP A 8 -1.245 -3.558 -0.028 1.00 0.00 C ATOM 129 CG TRP A 8 -0.837 -4.996 0.078 1.00 0.00 C ATOM 130 CD1 TRP A 8 0.269 -5.578 -0.472 1.00 0.00 C ATOM 131 CD2 TRP A 8 -1.533 -6.035 0.777 1.00 0.00 C ATOM 132 NE1 TRP A 8 0.304 -6.915 -0.157 1.00 0.00 N ATOM 133 CE2 TRP A 8 -0.791 -7.220 0.608 1.00 0.00 C ATOM 134 CE3 TRP A 8 -2.710 -6.078 1.529 1.00 0.00 C ATOM 135 CZ2 TRP A 8 -1.189 -8.433 1.165 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -3.104 -7.282 2.081 1.00 0.00 C ATOM 137 CH2 TRP A 8 -2.345 -8.445 1.897 1.00 0.00 C ATOM 0 H TRP A 8 0.636 -2.008 -0.555 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.992 -3.766 -2.156 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.687 -2.975 0.704 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.300 -3.467 0.230 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.008 -5.063 -1.068 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.028 -7.573 -0.446 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -3.301 -5.186 1.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.606 -9.331 1.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -4.012 -7.327 2.664 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.679 -9.370 2.342 1.00 0.00 H new ATOM 148 N ALA A 9 -1.858 -0.747 -1.976 1.00 0.00 N ATOM 149 CA ALA A 9 -2.872 0.242 -2.324 1.00 0.00 C ATOM 150 C ALA A 9 -3.465 -0.039 -3.701 1.00 0.00 C ATOM 151 O ALA A 9 -4.615 0.307 -3.974 1.00 0.00 O ATOM 152 CB ALA A 9 -2.280 1.643 -2.278 1.00 0.00 C ATOM 0 H ALA A 9 -0.912 -0.373 -1.901 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.676 0.174 -1.591 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.048 2.371 -2.540 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.912 1.850 -1.273 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.456 1.713 -2.988 1.00 0.00 H new ATOM 158 N SER A 10 -2.674 -0.668 -4.565 1.00 0.00 N ATOM 159 CA SER A 10 -3.123 -0.994 -5.914 1.00 0.00 C ATOM 160 C SER A 10 -4.256 -2.017 -5.889 1.00 0.00 C ATOM 161 O SER A 10 -4.963 -2.199 -6.880 1.00 0.00 O ATOM 162 CB SER A 10 -1.956 -1.528 -6.747 1.00 0.00 C ATOM 163 OG SER A 10 -2.061 -1.113 -8.097 1.00 0.00 O ATOM 0 H SER A 10 -1.720 -0.962 -4.355 1.00 0.00 H new ATOM 0 HA SER A 10 -3.501 -0.079 -6.370 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.014 -1.175 -6.327 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.939 -2.617 -6.698 1.00 0.00 H new ATOM 0 HG SER A 10 -1.303 -1.466 -8.608 1.00 0.00 H new ATOM 169 N LEU A 11 -4.425 -2.679 -4.751 1.00 0.00 N ATOM 170 CA LEU A 11 -5.476 -3.681 -4.596 1.00 0.00 C ATOM 171 C LEU A 11 -6.789 -3.042 -4.151 1.00 0.00 C ATOM 172 O LEU A 11 -7.802 -3.726 -4.000 1.00 0.00 O ATOM 173 CB LEU A 11 -5.049 -4.748 -3.586 1.00 0.00 C ATOM 174 CG LEU A 11 -3.567 -5.123 -3.627 1.00 0.00 C ATOM 175 CD1 LEU A 11 -3.148 -5.789 -2.325 1.00 0.00 C ATOM 176 CD2 LEU A 11 -3.281 -6.034 -4.811 1.00 0.00 C ATOM 0 H LEU A 11 -3.848 -2.541 -3.921 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.635 -4.149 -5.567 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.291 -4.395 -2.584 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.640 -5.647 -3.759 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.984 -4.210 -3.747 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.090 -6.049 -2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.316 -5.103 -1.495 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.737 -6.693 -2.173 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.222 -6.291 -4.825 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.874 -6.944 -4.721 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.542 -5.521 -5.736 1.00 0.00 H new ATOM 188 N TRP A 12 -6.767 -1.729 -3.943 1.00 0.00 N ATOM 189 CA TRP A 12 -7.957 -1.002 -3.515 1.00 0.00 C ATOM 190 C TRP A 12 -8.268 0.148 -4.469 1.00 0.00 C ATOM 191 O TRP A 12 -8.870 1.147 -4.075 1.00 0.00 O ATOM 192 CB TRP A 12 -7.768 -0.465 -2.096 1.00 0.00 C ATOM 193 CG TRP A 12 -9.011 -0.540 -1.262 1.00 0.00 C ATOM 194 CD1 TRP A 12 -9.612 0.486 -0.592 1.00 0.00 C ATOM 195 CD2 TRP A 12 -9.803 -1.706 -1.009 1.00 0.00 C ATOM 196 NE1 TRP A 12 -10.731 0.030 0.062 1.00 0.00 N ATOM 197 CE2 TRP A 12 -10.870 -1.312 -0.178 1.00 0.00 C ATOM 198 CE3 TRP A 12 -9.716 -3.044 -1.404 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -11.840 -2.209 0.263 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -10.679 -3.932 -0.965 1.00 0.00 C ATOM 201 CH2 TRP A 12 -11.729 -3.511 -0.140 1.00 0.00 C ATOM 0 H TRP A 12 -5.938 -1.147 -4.064 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.798 -1.695 -3.526 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.975 -1.029 -1.605 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.437 0.572 -2.149 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.260 1.507 -0.578 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.357 0.598 0.633 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.910 -3.378 -2.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -12.651 -1.888 0.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -10.621 -4.968 -1.263 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -12.467 -4.230 0.185 1.00 0.00 H new ATOM 212 N ASN A 13 -7.855 0.001 -5.724 1.00 0.00 N ATOM 213 CA ASN A 13 -8.092 1.030 -6.732 1.00 0.00 C ATOM 214 C ASN A 13 -7.525 0.606 -8.084 1.00 0.00 C ATOM 215 O ASN A 13 -8.309 0.524 -9.053 1.00 0.00 O ATOM 216 CB ASN A 13 -7.467 2.358 -6.294 1.00 0.00 C ATOM 217 CG ASN A 13 -8.443 3.514 -6.390 1.00 0.00 C ATOM 218 OD1 ASN A 13 -8.493 4.373 -5.511 1.00 0.00 O ATOM 219 ND2 ASN A 13 -9.225 3.541 -7.463 1.00 0.00 N ATOM 220 OXT ASN A 13 -6.303 0.362 -8.163 1.00 0.00 O ATOM 0 H ASN A 13 -7.355 -0.819 -6.067 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.169 1.162 -6.836 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.113 2.269 -5.267 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.596 2.569 -6.914 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.901 4.295 -7.583 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -9.150 2.807 -8.168 1.00 0.00 H new TER 227 ASN A 13