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) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.276 -5.999 -2.065 1.00 0.00 N ATOM 2 CA GLU A 1 -7.587 -5.683 -2.695 1.00 0.00 C ATOM 3 C GLU A 1 -7.460 -5.489 -4.244 1.00 0.00 C ATOM 4 O GLU A 1 -6.702 -4.654 -4.745 1.00 0.00 O ATOM 5 CB GLU A 1 -8.209 -4.479 -1.948 1.00 0.00 C ATOM 6 CG GLU A 1 -9.667 -4.122 -2.340 1.00 0.00 C ATOM 7 CD GLU A 1 -10.174 -2.896 -1.612 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.762 -1.779 -1.976 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.962 -3.058 -0.655 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.404 -6.120 -1.040 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.898 -6.878 -2.473 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.609 -5.220 -2.241 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.271 -6.526 -2.594 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.180 -4.685 -0.878 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.582 -3.605 -2.121 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.720 -3.951 -3.415 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.318 -4.968 -2.119 1.00 0.00 H new ATOM 17 N LEU A 2 -8.221 -6.285 -5.017 1.00 0.00 N ATOM 18 CA LEU A 2 -8.338 -6.103 -6.492 1.00 0.00 C ATOM 19 C LEU A 2 -9.348 -4.956 -6.841 1.00 0.00 C ATOM 20 O LEU A 2 -10.512 -5.012 -6.431 1.00 0.00 O ATOM 21 CB LEU A 2 -8.778 -7.442 -7.159 1.00 0.00 C ATOM 22 CG LEU A 2 -7.696 -8.533 -7.387 1.00 0.00 C ATOM 23 CD1 LEU A 2 -7.217 -9.204 -6.090 1.00 0.00 C ATOM 24 CD2 LEU A 2 -8.244 -9.620 -8.328 1.00 0.00 C ATOM 0 H LEU A 2 -8.769 -7.064 -4.652 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.362 -5.816 -6.882 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.567 -7.877 -6.546 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.221 -7.204 -8.126 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.838 -8.023 -7.826 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.462 -9.954 -6.326 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.787 -8.452 -5.429 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.062 -9.682 -5.594 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.482 -10.383 -8.485 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.128 -10.076 -7.881 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.511 -9.172 -9.285 1.00 0.00 H new ATOM 36 N LEU A 3 -8.898 -3.966 -7.640 1.00 0.00 N ATOM 37 CA LEU A 3 -9.624 -2.672 -7.857 1.00 0.00 C ATOM 38 C LEU A 3 -9.523 -1.706 -6.618 1.00 0.00 C ATOM 39 O LEU A 3 -9.554 -2.149 -5.470 1.00 0.00 O ATOM 40 CB LEU A 3 -11.094 -2.768 -8.395 1.00 0.00 C ATOM 41 CG LEU A 3 -11.435 -3.443 -9.752 1.00 0.00 C ATOM 42 CD1 LEU A 3 -10.729 -2.782 -10.945 1.00 0.00 C ATOM 43 CD2 LEU A 3 -11.208 -4.963 -9.772 1.00 0.00 C ATOM 0 H LEU A 3 -8.022 -4.030 -8.158 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.074 -2.233 -8.689 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.674 -3.287 -7.632 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.476 -1.749 -8.447 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.508 -3.282 -9.861 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.007 -3.298 -11.864 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.029 -1.736 -11.011 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -9.649 -2.842 -10.808 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.469 -5.357 -10.754 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.160 -5.177 -9.562 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.833 -5.434 -9.014 1.00 0.00 H new ATOM 55 N GLU A 4 -9.402 -0.383 -6.863 1.00 0.00 N ATOM 56 CA GLU A 4 -9.139 0.644 -5.800 1.00 0.00 C ATOM 57 C GLU A 4 -7.678 0.642 -5.214 1.00 0.00 C ATOM 58 O GLU A 4 -6.939 1.618 -5.418 1.00 0.00 O ATOM 59 CB GLU A 4 -10.301 0.790 -4.765 1.00 0.00 C ATOM 60 CG GLU A 4 -10.119 1.936 -3.730 1.00 0.00 C ATOM 61 CD GLU A 4 -11.272 2.214 -2.780 1.00 0.00 C ATOM 62 OE1 GLU A 4 -12.146 3.033 -3.138 1.00 0.00 O ATOM 63 OE2 GLU A 4 -11.253 1.719 -1.638 1.00 0.00 O ATOM 0 H GLU A 4 -9.482 0.015 -7.799 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.154 1.598 -6.326 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.232 0.955 -5.307 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.408 -0.152 -4.227 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.237 1.711 -3.131 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.906 2.854 -4.278 1.00 0.00 H new ATOM 70 N LEU A 5 -7.253 -0.402 -4.475 1.00 0.00 N ATOM 71 CA LEU A 5 -5.858 -0.502 -3.965 1.00 0.00 C ATOM 72 C LEU A 5 -4.793 -0.887 -5.051 1.00 0.00 C ATOM 73 O LEU A 5 -4.411 -2.046 -5.234 1.00 0.00 O ATOM 74 CB LEU A 5 -5.799 -1.422 -2.718 1.00 0.00 C ATOM 75 CG LEU A 5 -4.470 -1.388 -1.907 1.00 0.00 C ATOM 76 CD1 LEU A 5 -4.202 -0.031 -1.233 1.00 0.00 C ATOM 77 CD2 LEU A 5 -4.480 -2.495 -0.844 1.00 0.00 C ATOM 0 H LEU A 5 -7.848 -1.189 -4.215 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.570 0.505 -3.664 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.616 -1.149 -2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.979 -2.448 -3.039 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.665 -1.551 -2.623 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.261 -0.077 -0.685 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.142 0.747 -1.994 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.013 0.199 -0.542 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.548 -2.466 -0.280 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.319 -2.341 -0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.580 -3.465 -1.330 1.00 0.00 H new ATOM 89 N ASP A 6 -4.219 0.158 -5.653 1.00 0.00 N ATOM 90 CA ASP A 6 -2.892 0.091 -6.311 1.00 0.00 C ATOM 91 C ASP A 6 -1.938 0.918 -5.374 1.00 0.00 C ATOM 92 O ASP A 6 -1.532 0.462 -4.302 1.00 0.00 O ATOM 93 CB ASP A 6 -3.025 0.582 -7.786 1.00 0.00 C ATOM 94 CG ASP A 6 -3.753 -0.335 -8.758 1.00 0.00 C ATOM 95 OD1 ASP A 6 -3.097 -1.219 -9.347 1.00 0.00 O ATOM 96 OD2 ASP A 6 -4.964 -0.129 -8.991 1.00 0.00 O ATOM 0 H ASP A 6 -4.654 1.079 -5.703 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.471 -0.909 -6.417 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.539 1.543 -7.778 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.023 0.760 -8.175 1.00 0.00 H new ATOM 101 N LYS A 7 -1.670 2.193 -5.712 1.00 0.00 N ATOM 102 CA LYS A 7 -0.835 3.126 -4.901 1.00 0.00 C ATOM 103 C LYS A 7 0.669 2.680 -4.756 1.00 0.00 C ATOM 104 O LYS A 7 1.212 1.971 -5.603 1.00 0.00 O ATOM 105 CB LYS A 7 -1.507 3.579 -3.548 1.00 0.00 C ATOM 106 CG LYS A 7 -3.036 3.598 -3.415 1.00 0.00 C ATOM 107 CD LYS A 7 -3.497 4.094 -2.030 1.00 0.00 C ATOM 108 CE LYS A 7 -5.032 4.044 -1.974 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.521 4.592 -0.681 1.00 0.00 N ATOM 0 H LYS A 7 -2.028 2.619 -6.567 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.789 4.037 -5.497 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.122 2.929 -2.762 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.151 4.586 -3.331 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.458 4.241 -4.188 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.426 2.595 -3.587 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.070 3.471 -1.244 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.146 5.111 -1.857 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.451 4.617 -2.801 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.373 3.016 -2.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.560 4.552 -0.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.135 4.028 0.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.211 5.580 -0.583 1.00 0.00 H new ATOM 123 N TRP A 8 1.340 3.166 -3.691 1.00 0.00 N ATOM 124 CA TRP A 8 2.629 2.627 -3.158 1.00 0.00 C ATOM 125 C TRP A 8 3.800 2.159 -4.088 1.00 0.00 C ATOM 126 O TRP A 8 4.657 1.336 -3.764 1.00 0.00 O ATOM 127 CB TRP A 8 2.387 1.886 -1.815 1.00 0.00 C ATOM 128 CG TRP A 8 1.276 0.830 -1.632 1.00 0.00 C ATOM 129 CD1 TRP A 8 0.463 0.789 -0.475 1.00 0.00 C ATOM 130 CD2 TRP A 8 0.922 -0.291 -2.370 1.00 0.00 C ATOM 131 NE1 TRP A 8 -0.375 -0.338 -0.455 1.00 0.00 N ATOM 132 CE2 TRP A 8 -0.079 -0.991 -1.636 1.00 0.00 C ATOM 133 CE3 TRP A 8 1.353 -0.785 -3.629 1.00 0.00 C ATOM 134 CZ2 TRP A 8 -0.623 -2.189 -2.143 1.00 0.00 C ATOM 135 CZ3 TRP A 8 0.780 -1.958 -4.120 1.00 0.00 C ATOM 136 CH2 TRP A 8 -0.190 -2.657 -3.382 1.00 0.00 C ATOM 0 H TRP A 8 0.999 3.965 -3.157 1.00 0.00 H new ATOM 0 HA TRP A 8 3.215 3.527 -2.974 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.326 1.397 -1.557 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.211 2.655 -1.063 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.484 1.538 0.303 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.046 -0.611 0.264 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.110 -0.263 -4.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.364 -2.736 -1.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.087 -2.336 -5.084 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.606 -3.570 -3.781 1.00 0.00 H new ATOM 147 N ALA A 9 3.891 2.928 -5.167 1.00 0.00 N ATOM 148 CA ALA A 9 5.131 3.340 -5.816 1.00 0.00 C ATOM 149 C ALA A 9 5.589 4.749 -5.247 1.00 0.00 C ATOM 150 O ALA A 9 5.879 4.940 -4.061 1.00 0.00 O ATOM 151 CB ALA A 9 4.684 3.250 -7.311 1.00 0.00 C ATOM 0 H ALA A 9 3.064 3.299 -5.635 1.00 0.00 H new ATOM 0 HA ALA A 9 6.036 2.755 -5.652 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.515 3.533 -7.957 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.379 2.229 -7.539 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.846 3.925 -7.481 1.00 0.00 H new ATOM 157 N SER A 10 5.639 5.716 -6.158 1.00 0.00 N ATOM 158 CA SER A 10 6.579 6.857 -6.206 1.00 0.00 C ATOM 159 C SER A 10 8.098 6.866 -5.831 1.00 0.00 C ATOM 160 O SER A 10 8.828 7.557 -6.548 1.00 0.00 O ATOM 161 CB SER A 10 5.870 8.225 -6.415 1.00 0.00 C ATOM 162 OG SER A 10 6.641 9.331 -5.940 1.00 0.00 O ATOM 0 H SER A 10 4.984 5.735 -6.940 1.00 0.00 H new ATOM 0 HA SER A 10 7.189 6.280 -6.902 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.663 8.362 -7.476 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.909 8.212 -5.902 1.00 0.00 H new ATOM 0 HG SER A 10 6.150 10.164 -6.098 1.00 0.00 H new ATOM 168 N LEU A 11 8.622 6.154 -4.821 1.00 0.00 N ATOM 169 CA LEU A 11 10.096 6.133 -4.570 1.00 0.00 C ATOM 170 C LEU A 11 10.866 5.186 -5.576 1.00 0.00 C ATOM 171 O LEU A 11 11.142 5.582 -6.710 1.00 0.00 O ATOM 172 CB LEU A 11 10.421 5.909 -3.055 1.00 0.00 C ATOM 173 CG LEU A 11 9.770 6.746 -1.921 1.00 0.00 C ATOM 174 CD1 LEU A 11 9.883 8.259 -2.141 1.00 0.00 C ATOM 175 CD2 LEU A 11 8.315 6.344 -1.616 1.00 0.00 C ATOM 0 H LEU A 11 8.072 5.593 -4.171 1.00 0.00 H new ATOM 0 HA LEU A 11 10.492 7.124 -4.793 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.193 4.865 -2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 11 11.499 6.028 -2.948 1.00 0.00 H new ATOM 0 HG LEU A 11 10.360 6.502 -1.038 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.408 8.784 -1.312 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.934 8.541 -2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.387 8.529 -3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.925 6.971 -0.814 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.706 6.478 -2.510 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.283 5.299 -1.308 1.00 0.00 H new ATOM 187 N TRP A 12 11.235 3.961 -5.170 1.00 0.00 N ATOM 188 CA TRP A 12 12.169 3.081 -5.930 1.00 0.00 C ATOM 189 C TRP A 12 11.393 2.157 -6.939 1.00 0.00 C ATOM 190 O TRP A 12 10.789 1.157 -6.538 1.00 0.00 O ATOM 191 CB TRP A 12 12.977 2.316 -4.827 1.00 0.00 C ATOM 192 CG TRP A 12 14.442 1.998 -5.148 1.00 0.00 C ATOM 193 CD1 TRP A 12 14.889 0.841 -5.818 1.00 0.00 C ATOM 194 CD2 TRP A 12 15.595 2.637 -4.701 1.00 0.00 C ATOM 195 NE1 TRP A 12 16.295 0.754 -5.830 1.00 0.00 N ATOM 196 CE2 TRP A 12 16.712 1.872 -5.136 1.00 0.00 C ATOM 197 CE3 TRP A 12 15.791 3.764 -3.856 1.00 0.00 C ATOM 198 CZ2 TRP A 12 18.017 2.236 -4.738 1.00 0.00 C ATOM 199 CZ3 TRP A 12 17.090 4.101 -3.476 1.00 0.00 C ATOM 200 CH2 TRP A 12 18.192 3.347 -3.919 1.00 0.00 C ATOM 0 H TRP A 12 10.899 3.541 -4.303 1.00 0.00 H new ATOM 0 HA TRP A 12 12.852 3.631 -6.577 1.00 0.00 H new ATOM 0 HB2 TRP A 12 12.949 2.908 -3.912 1.00 0.00 H new ATOM 0 HB3 TRP A 12 12.463 1.378 -4.616 1.00 0.00 H new ATOM 0 HD1 TRP A 12 14.233 0.110 -6.268 1.00 0.00 H new ATOM 0 HE1 TRP A 12 16.874 0.029 -6.255 1.00 0.00 H new ATOM 0 HE3 TRP A 12 14.949 4.348 -3.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 18.869 1.659 -5.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 17.252 4.953 -2.832 1.00 0.00 H new ATOM 0 HH2 TRP A 12 19.189 3.635 -3.619 1.00 0.00 H new ATOM 211 N ASN A 13 11.374 2.520 -8.231 1.00 0.00 N ATOM 212 CA ASN A 13 10.664 1.758 -9.303 1.00 0.00 C ATOM 213 C ASN A 13 11.361 1.951 -10.685 1.00 0.00 C ATOM 214 O ASN A 13 11.582 3.107 -11.119 1.00 0.00 O ATOM 215 CB ASN A 13 9.130 2.041 -9.325 1.00 0.00 C ATOM 216 CG ASN A 13 8.672 3.494 -9.523 1.00 0.00 C ATOM 217 OD1 ASN A 13 8.332 3.928 -10.615 1.00 0.00 O ATOM 218 ND2 ASN A 13 8.208 4.124 -8.475 1.00 0.00 N ATOM 219 OXT ASN A 13 11.801 0.937 -11.277 1.00 0.00 O ATOM 0 H ASN A 13 11.850 3.353 -8.577 1.00 0.00 H new ATOM 0 HA ASN A 13 10.744 0.697 -9.065 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.690 1.440 -10.121 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.710 1.683 -8.385 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.597 4.932 -8.595 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.457 3.808 -7.538 1.00 0.00 H new TER 226 ASN A 13