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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -179:sc= 0.178 (180deg=0.177) USER MOD Single : A 10 SER OG : rot 70:sc= 1.19 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.670 2.222 -0.425 1.00 0.00 N ATOM 2 CA GLU A 1 -10.648 1.896 -1.872 1.00 0.00 C ATOM 3 C GLU A 1 -10.628 0.348 -2.029 1.00 0.00 C ATOM 4 O GLU A 1 -9.667 -0.281 -1.582 1.00 0.00 O ATOM 5 CB GLU A 1 -9.465 2.583 -2.603 1.00 0.00 C ATOM 6 CG GLU A 1 -9.593 4.122 -2.690 1.00 0.00 C ATOM 7 CD GLU A 1 -8.511 4.789 -3.543 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.331 4.807 -3.129 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.841 5.309 -4.632 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.684 3.255 -0.302 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.520 1.810 0.011 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.822 1.830 0.032 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.547 2.288 -2.348 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.538 2.334 -2.087 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.388 2.177 -3.612 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.571 4.372 -3.101 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.555 4.537 -1.683 1.00 0.00 H new ATOM 17 N LEU A 2 -11.590 -0.399 -2.619 1.00 0.00 N ATOM 18 CA LEU A 2 -12.816 0.079 -3.330 1.00 0.00 C ATOM 19 C LEU A 2 -12.466 0.715 -4.714 1.00 0.00 C ATOM 20 O LEU A 2 -12.006 1.858 -4.791 1.00 0.00 O ATOM 21 CB LEU A 2 -13.913 0.843 -2.521 1.00 0.00 C ATOM 22 CG LEU A 2 -14.676 0.051 -1.418 1.00 0.00 C ATOM 23 CD1 LEU A 2 -13.855 -0.174 -0.129 1.00 0.00 C ATOM 24 CD2 LEU A 2 -16.000 0.755 -1.057 1.00 0.00 C ATOM 0 H LEU A 2 -11.534 -1.417 -2.615 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.365 -0.847 -3.503 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.443 1.707 -2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.648 1.226 -3.229 1.00 0.00 H new ATOM 0 HG LEU A 2 -14.871 -0.931 -1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.454 -0.732 0.591 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.953 -0.738 -0.366 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.578 0.790 0.299 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -16.517 0.185 -0.285 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.789 1.759 -0.687 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.631 0.820 -1.943 1.00 0.00 H new ATOM 36 N LEU A 3 -12.663 -0.082 -5.786 1.00 0.00 N ATOM 37 CA LEU A 3 -12.180 0.157 -7.182 1.00 0.00 C ATOM 38 C LEU A 3 -10.869 0.971 -7.472 1.00 0.00 C ATOM 39 O LEU A 3 -10.812 1.782 -8.402 1.00 0.00 O ATOM 40 CB LEU A 3 -13.373 0.352 -8.171 1.00 0.00 C ATOM 41 CG LEU A 3 -13.961 1.763 -8.472 1.00 0.00 C ATOM 42 CD1 LEU A 3 -15.140 1.641 -9.459 1.00 0.00 C ATOM 43 CD2 LEU A 3 -14.402 2.557 -7.229 1.00 0.00 C ATOM 0 H LEU A 3 -13.187 -0.954 -5.708 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.688 -0.789 -7.407 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -13.065 -0.073 -9.126 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -14.195 -0.261 -7.800 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.142 2.333 -8.911 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.546 2.631 -9.665 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.791 1.191 -10.389 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.917 1.014 -9.022 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.797 3.525 -7.537 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -15.175 2.002 -6.698 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.546 2.707 -6.571 1.00 0.00 H new ATOM 55 N GLU A 4 -9.795 0.679 -6.714 1.00 0.00 N ATOM 56 CA GLU A 4 -8.410 1.104 -7.042 1.00 0.00 C ATOM 57 C GLU A 4 -7.476 0.078 -6.340 1.00 0.00 C ATOM 58 O GLU A 4 -7.090 -0.905 -6.981 1.00 0.00 O ATOM 59 CB GLU A 4 -8.138 2.617 -6.770 1.00 0.00 C ATOM 60 CG GLU A 4 -6.694 3.082 -7.080 1.00 0.00 C ATOM 61 CD GLU A 4 -6.505 4.599 -6.986 1.00 0.00 C ATOM 62 OE1 GLU A 4 -6.824 5.307 -7.968 1.00 0.00 O ATOM 63 OE2 GLU A 4 -6.029 5.088 -5.939 1.00 0.00 O ATOM 0 H GLU A 4 -9.858 0.139 -5.851 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.211 1.075 -8.113 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.832 3.210 -7.366 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.356 2.829 -5.723 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.008 2.595 -6.387 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.422 2.752 -8.083 1.00 0.00 H new ATOM 70 N LEU A 5 -7.109 0.305 -5.055 1.00 0.00 N ATOM 71 CA LEU A 5 -6.106 -0.498 -4.292 1.00 0.00 C ATOM 72 C LEU A 5 -4.804 -0.855 -5.085 1.00 0.00 C ATOM 73 O LEU A 5 -4.608 -1.999 -5.510 1.00 0.00 O ATOM 74 CB LEU A 5 -6.803 -1.703 -3.590 1.00 0.00 C ATOM 75 CG LEU A 5 -5.989 -2.425 -2.478 1.00 0.00 C ATOM 76 CD1 LEU A 5 -5.761 -1.548 -1.226 1.00 0.00 C ATOM 77 CD2 LEU A 5 -6.673 -3.745 -2.076 1.00 0.00 C ATOM 0 H LEU A 5 -7.507 1.065 -4.504 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.709 0.145 -3.506 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.737 -1.350 -3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.065 -2.437 -4.352 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.008 -2.634 -2.904 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.188 -2.109 -0.488 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.211 -0.650 -1.506 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.723 -1.266 -0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.089 -4.235 -1.297 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.675 -3.536 -1.701 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.740 -4.399 -2.945 1.00 0.00 H new ATOM 89 N ASP A 6 -3.969 0.166 -5.333 1.00 0.00 N ATOM 90 CA ASP A 6 -2.807 0.074 -6.269 1.00 0.00 C ATOM 91 C ASP A 6 -1.598 1.001 -5.901 1.00 0.00 C ATOM 92 O ASP A 6 -0.481 0.699 -6.330 1.00 0.00 O ATOM 93 CB ASP A 6 -3.301 0.354 -7.723 1.00 0.00 C ATOM 94 CG ASP A 6 -2.390 -0.203 -8.826 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.545 -1.389 -9.194 1.00 0.00 O ATOM 96 OD2 ASP A 6 -1.516 0.541 -9.325 1.00 0.00 O ATOM 0 H ASP A 6 -4.069 1.083 -4.898 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.415 -0.939 -6.183 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.297 -0.073 -7.843 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.397 1.431 -7.859 1.00 0.00 H new ATOM 101 N LYS A 7 -1.824 2.108 -5.157 1.00 0.00 N ATOM 102 CA LYS A 7 -0.869 3.222 -4.908 1.00 0.00 C ATOM 103 C LYS A 7 0.636 2.877 -4.705 1.00 0.00 C ATOM 104 O LYS A 7 1.367 2.896 -5.702 1.00 0.00 O ATOM 105 CB LYS A 7 -1.452 4.244 -3.875 1.00 0.00 C ATOM 106 CG LYS A 7 -2.068 3.736 -2.542 1.00 0.00 C ATOM 107 CD LYS A 7 -3.560 3.334 -2.647 1.00 0.00 C ATOM 108 CE LYS A 7 -4.236 3.086 -1.288 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.631 2.647 -1.473 1.00 0.00 N ATOM 0 H LYS A 7 -2.718 2.260 -4.690 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.795 3.716 -5.877 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.651 4.938 -3.618 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.221 4.821 -4.389 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.495 2.877 -2.194 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.965 4.515 -1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.102 4.120 -3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.641 2.431 -3.252 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.682 2.329 -0.733 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.213 3.999 -0.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.075 2.501 -0.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.157 3.374 -1.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.646 1.755 -2.008 1.00 0.00 H new ATOM 123 N TRP A 8 1.110 2.599 -3.473 1.00 0.00 N ATOM 124 CA TRP A 8 2.579 2.549 -3.193 1.00 0.00 C ATOM 125 C TRP A 8 3.209 1.121 -3.088 1.00 0.00 C ATOM 126 O TRP A 8 4.195 0.903 -2.377 1.00 0.00 O ATOM 127 CB TRP A 8 2.877 3.523 -2.016 1.00 0.00 C ATOM 128 CG TRP A 8 4.308 4.080 -1.892 1.00 0.00 C ATOM 129 CD1 TRP A 8 5.373 4.003 -2.828 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.794 4.867 -0.861 1.00 0.00 C ATOM 131 NE1 TRP A 8 6.510 4.703 -2.394 1.00 0.00 N ATOM 132 CE2 TRP A 8 6.127 5.234 -1.174 1.00 0.00 C ATOM 133 CE3 TRP A 8 4.178 5.342 0.326 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.857 6.076 -0.301 1.00 0.00 C ATOM 135 CZ3 TRP A 8 4.919 6.170 1.173 1.00 0.00 C ATOM 136 CH2 TRP A 8 6.235 6.528 0.866 1.00 0.00 C ATOM 0 H TRP A 8 0.519 2.408 -2.664 1.00 0.00 H new ATOM 0 HA TRP A 8 3.116 2.900 -4.074 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.194 4.368 -2.099 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.636 3.009 -1.086 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.315 3.468 -3.765 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.409 4.798 -2.867 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.161 5.070 0.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.872 6.363 -0.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.467 6.540 2.081 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.782 7.166 1.544 1.00 0.00 H new ATOM 147 N ALA A 9 2.743 0.201 -3.950 1.00 0.00 N ATOM 148 CA ALA A 9 3.625 -0.751 -4.665 1.00 0.00 C ATOM 149 C ALA A 9 4.366 -0.074 -5.864 1.00 0.00 C ATOM 150 O ALA A 9 3.976 0.992 -6.352 1.00 0.00 O ATOM 151 CB ALA A 9 2.709 -1.874 -5.200 1.00 0.00 C ATOM 0 H ALA A 9 1.754 0.093 -4.173 1.00 0.00 H new ATOM 0 HA ALA A 9 4.392 -1.125 -3.988 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.309 -2.608 -5.738 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.204 -2.360 -4.365 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.966 -1.448 -5.874 1.00 0.00 H new ATOM 157 N SER A 10 5.419 -0.756 -6.334 1.00 0.00 N ATOM 158 CA SER A 10 5.828 -0.855 -7.774 1.00 0.00 C ATOM 159 C SER A 10 7.354 -1.140 -7.906 1.00 0.00 C ATOM 160 O SER A 10 7.715 -2.057 -8.647 1.00 0.00 O ATOM 161 CB SER A 10 5.371 0.130 -8.889 1.00 0.00 C ATOM 162 OG SER A 10 3.966 0.363 -8.910 1.00 0.00 O ATOM 0 H SER A 10 6.041 -1.277 -5.716 1.00 0.00 H new ATOM 0 HA SER A 10 5.165 -1.682 -8.028 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.886 1.081 -8.754 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.679 -0.264 -9.857 1.00 0.00 H new ATOM 0 HG SER A 10 3.709 0.882 -8.119 1.00 0.00 H new ATOM 168 N LEU A 11 8.245 -0.420 -7.171 1.00 0.00 N ATOM 169 CA LEU A 11 9.639 -0.874 -6.847 1.00 0.00 C ATOM 170 C LEU A 11 9.722 -2.393 -6.455 1.00 0.00 C ATOM 171 O LEU A 11 10.210 -3.213 -7.238 1.00 0.00 O ATOM 172 CB LEU A 11 10.222 0.028 -5.698 1.00 0.00 C ATOM 173 CG LEU A 11 10.898 1.391 -6.003 1.00 0.00 C ATOM 174 CD1 LEU A 11 12.258 1.228 -6.706 1.00 0.00 C ATOM 175 CD2 LEU A 11 9.996 2.408 -6.722 1.00 0.00 C ATOM 0 H LEU A 11 8.022 0.496 -6.782 1.00 0.00 H new ATOM 0 HA LEU A 11 10.237 -0.766 -7.752 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.404 0.228 -5.006 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.954 -0.576 -5.161 1.00 0.00 H new ATOM 0 HG LEU A 11 11.085 1.827 -5.022 1.00 0.00 H new ATOM 0 HD11 LEU A 11 12.689 2.211 -6.897 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.931 0.654 -6.068 1.00 0.00 H new ATOM 0 HD13 LEU A 11 12.118 0.703 -7.651 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.552 3.330 -6.894 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.673 1.996 -7.678 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.123 2.620 -6.105 1.00 0.00 H new ATOM 187 N TRP A 12 9.147 -2.743 -5.288 1.00 0.00 N ATOM 188 CA TRP A 12 8.830 -4.133 -4.889 1.00 0.00 C ATOM 189 C TRP A 12 7.524 -4.572 -5.619 1.00 0.00 C ATOM 190 O TRP A 12 6.470 -3.948 -5.452 1.00 0.00 O ATOM 191 CB TRP A 12 8.695 -4.089 -3.338 1.00 0.00 C ATOM 192 CG TRP A 12 8.372 -5.397 -2.599 1.00 0.00 C ATOM 193 CD1 TRP A 12 7.136 -6.082 -2.642 1.00 0.00 C ATOM 194 CD2 TRP A 12 9.107 -6.028 -1.608 1.00 0.00 C ATOM 195 NE1 TRP A 12 7.089 -7.140 -1.722 1.00 0.00 N ATOM 196 CE2 TRP A 12 8.314 -7.080 -1.078 1.00 0.00 C ATOM 197 CE3 TRP A 12 10.377 -5.736 -1.043 1.00 0.00 C ATOM 198 CZ2 TRP A 12 8.781 -7.838 0.022 1.00 0.00 C ATOM 199 CZ3 TRP A 12 10.820 -6.506 0.033 1.00 0.00 C ATOM 200 CH2 TRP A 12 10.034 -7.539 0.559 1.00 0.00 C ATOM 0 H TRP A 12 8.884 -2.056 -4.581 1.00 0.00 H new ATOM 0 HA TRP A 12 9.589 -4.865 -5.165 1.00 0.00 H new ATOM 0 HB2 TRP A 12 9.630 -3.700 -2.934 1.00 0.00 H new ATOM 0 HB3 TRP A 12 7.916 -3.367 -3.092 1.00 0.00 H new ATOM 0 HD1 TRP A 12 6.324 -5.822 -3.305 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.328 -7.801 -1.564 1.00 0.00 H new ATOM 0 HE3 TRP A 12 10.986 -4.936 -1.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.179 -8.633 0.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 11.787 -6.302 0.468 1.00 0.00 H new ATOM 0 HH2 TRP A 12 10.404 -8.114 1.395 1.00 0.00 H new ATOM 211 N ASN A 13 7.616 -5.647 -6.420 1.00 0.00 N ATOM 212 CA ASN A 13 6.453 -6.200 -7.166 1.00 0.00 C ATOM 213 C ASN A 13 6.625 -7.728 -7.322 1.00 0.00 C ATOM 214 O ASN A 13 7.585 -8.185 -7.983 1.00 0.00 O ATOM 215 CB ASN A 13 6.154 -5.452 -8.500 1.00 0.00 C ATOM 216 CG ASN A 13 7.242 -5.461 -9.598 1.00 0.00 C ATOM 217 OD1 ASN A 13 8.280 -4.811 -9.476 1.00 0.00 O ATOM 218 ND2 ASN A 13 7.019 -6.167 -10.695 1.00 0.00 N ATOM 219 OXT ASN A 13 5.780 -8.479 -6.785 1.00 0.00 O ATOM 0 H ASN A 13 8.485 -6.159 -6.573 1.00 0.00 H new ATOM 0 HA ASN A 13 5.551 -6.024 -6.580 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.246 -5.880 -8.926 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.933 -4.413 -8.257 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.709 -6.175 -11.446 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.157 -6.704 -10.790 1.00 0.00 H new TER 226 ASN A 13