USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 124 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.455 -3.320 3.014 1.00 1.00 N ATOM 2 CA GLU A 1 -7.446 -4.591 2.233 1.00 1.00 C ATOM 3 C GLU A 1 -6.418 -5.542 2.840 1.00 1.00 C ATOM 4 O GLU A 1 -6.774 -6.497 3.532 1.00 1.00 O ATOM 5 CB GLU A 1 -7.082 -4.284 0.778 1.00 1.00 C ATOM 6 CG GLU A 1 -7.251 -5.541 -0.080 1.00 1.00 C ATOM 7 CD GLU A 1 -8.731 -5.896 -0.204 1.00 1.00 C ATOM 8 OE1 GLU A 1 -9.548 -5.098 0.224 1.00 1.00 O ATOM 9 OE2 GLU A 1 -9.025 -6.953 -0.735 1.00 1.00 O ATOM 0 H1 GLU A 1 -8.154 -2.667 2.606 1.00 1.00 H new ATOM 0 H2 GLU A 1 -7.706 -3.522 4.003 1.00 1.00 H new ATOM 0 H3 GLU A 1 -6.511 -2.884 2.979 1.00 1.00 H new ATOM 0 HA GLU A 1 -8.430 -5.058 2.265 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -7.717 -3.485 0.396 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -6.053 -3.929 0.719 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -6.824 -5.376 -1.069 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -6.706 -6.372 0.367 1.00 1.00 H new ATOM 18 N LEU A 2 -5.143 -5.268 2.586 1.00 1.00 N ATOM 19 CA LEU A 2 -4.071 -6.098 3.121 1.00 1.00 C ATOM 20 C LEU A 2 -3.875 -5.802 4.605 1.00 1.00 C ATOM 21 O LEU A 2 -4.034 -4.663 5.045 1.00 1.00 O ATOM 22 CB LEU A 2 -2.768 -5.814 2.367 1.00 1.00 C ATOM 23 CG LEU A 2 -2.909 -6.216 0.889 1.00 1.00 C ATOM 24 CD1 LEU A 2 -1.698 -5.701 0.109 1.00 1.00 C ATOM 25 CD2 LEU A 2 -2.989 -7.748 0.750 1.00 1.00 C ATOM 0 H LEU A 2 -4.828 -4.482 2.017 1.00 1.00 H new ATOM 0 HA LEU A 2 -4.340 -7.147 2.996 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -2.520 -4.755 2.441 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -1.947 -6.366 2.825 1.00 1.00 H new ATOM 0 HG LEU A 2 -3.825 -5.779 0.491 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.793 -5.984 -0.939 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -1.649 -4.615 0.189 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -0.788 -6.137 0.521 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -3.088 -8.013 -0.303 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -2.082 -8.198 1.153 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -3.853 -8.119 1.301 1.00 1.00 H new ATOM 37 N TYR A 3 -3.542 -6.832 5.377 1.00 1.00 N ATOM 38 CA TYR A 3 -3.344 -6.661 6.812 1.00 1.00 C ATOM 39 C TYR A 3 -2.224 -5.658 7.084 1.00 1.00 C ATOM 40 O TYR A 3 -2.372 -4.759 7.912 1.00 1.00 O ATOM 41 CB TYR A 3 -2.994 -8.005 7.456 1.00 1.00 C ATOM 42 CG TYR A 3 -2.702 -7.801 8.925 1.00 1.00 C ATOM 43 CD1 TYR A 3 -3.749 -7.828 9.855 1.00 1.00 C ATOM 44 CD2 TYR A 3 -1.388 -7.587 9.357 1.00 1.00 C ATOM 45 CE1 TYR A 3 -3.481 -7.637 11.215 1.00 1.00 C ATOM 46 CE2 TYR A 3 -1.120 -7.396 10.717 1.00 1.00 C ATOM 47 CZ TYR A 3 -2.167 -7.422 11.648 1.00 1.00 C ATOM 48 OH TYR A 3 -1.903 -7.230 12.988 1.00 1.00 O ATOM 0 H TYR A 3 -3.405 -7.784 5.038 1.00 1.00 H new ATOM 0 HA TYR A 3 -4.270 -6.281 7.244 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -3.820 -8.705 7.333 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -2.128 -8.443 6.960 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -4.763 -7.996 9.523 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -0.580 -7.569 8.640 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -4.289 -7.655 11.932 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -0.106 -7.229 11.049 1.00 1.00 H new ATOM 0 HH TYR A 3 -0.941 -7.096 13.116 1.00 1.00 H new ATOM 58 N GLU A 4 -1.107 -5.822 6.384 1.00 1.00 N ATOM 59 CA GLU A 4 0.030 -4.926 6.565 1.00 1.00 C ATOM 60 C GLU A 4 -0.308 -3.531 6.048 1.00 1.00 C ATOM 61 O GLU A 4 -0.961 -3.384 5.015 1.00 1.00 O ATOM 62 CB GLU A 4 1.250 -5.472 5.823 1.00 1.00 C ATOM 63 CG GLU A 4 1.701 -6.777 6.481 1.00 1.00 C ATOM 64 CD GLU A 4 2.873 -7.377 5.714 1.00 1.00 C ATOM 65 OE1 GLU A 4 3.272 -6.789 4.723 1.00 1.00 O ATOM 66 OE2 GLU A 4 3.353 -8.421 6.125 1.00 1.00 O ATOM 0 H GLU A 4 -0.964 -6.559 5.693 1.00 1.00 H new ATOM 0 HA GLU A 4 0.258 -4.862 7.629 1.00 1.00 H new ATOM 0 HB2 GLU A 4 1.005 -5.646 4.775 1.00 1.00 H new ATOM 0 HB3 GLU A 4 2.059 -4.742 5.844 1.00 1.00 H new ATOM 0 HG2 GLU A 4 1.991 -6.590 7.515 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.873 -7.485 6.506 1.00 1.00 H new ATOM 73 N ASN A 5 0.131 -2.508 6.775 1.00 1.00 N ATOM 74 CA ASN A 5 -0.144 -1.131 6.378 1.00 1.00 C ATOM 75 C ASN A 5 0.813 -0.675 5.284 1.00 1.00 C ATOM 76 O ASN A 5 2.020 -0.909 5.362 1.00 1.00 O ATOM 77 CB ASN A 5 -0.010 -0.201 7.586 1.00 1.00 C ATOM 78 CG ASN A 5 -1.075 -0.532 8.626 1.00 1.00 C ATOM 79 OD1 ASN A 5 -2.269 -0.391 8.362 1.00 1.00 O ATOM 80 ND2 ASN A 5 -0.709 -0.964 9.803 1.00 1.00 N ATOM 0 H ASN A 5 0.673 -2.604 7.634 1.00 1.00 H new ATOM 0 HA ASN A 5 -1.162 -1.090 5.991 1.00 1.00 H new ATOM 0 HB2 ASN A 5 0.982 -0.304 8.025 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -0.112 0.837 7.268 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -1.413 -1.186 10.507 1.00 1.00 H new ATOM 0 HD22 ASN A 5 0.281 -1.080 10.019 1.00 1.00 H new ATOM 87 N LYS A 6 0.270 -0.010 4.270 1.00 1.00 N ATOM 88 CA LYS A 6 1.088 0.493 3.170 1.00 1.00 C ATOM 89 C LYS A 6 1.755 1.805 3.586 1.00 1.00 C ATOM 90 O LYS A 6 1.290 2.466 4.514 1.00 1.00 O ATOM 91 CB LYS A 6 0.214 0.723 1.911 1.00 1.00 C ATOM 92 CG LYS A 6 -1.046 -0.150 1.984 1.00 1.00 C ATOM 93 CD LYS A 6 -1.669 -0.269 0.589 1.00 1.00 C ATOM 94 CE LYS A 6 -2.996 -1.023 0.682 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.728 -0.900 -0.610 1.00 1.00 N ATOM 0 H LYS A 6 -0.726 0.193 4.186 1.00 1.00 H new ATOM 0 HA LYS A 6 1.855 -0.244 2.933 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.065 1.774 1.838 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.783 0.481 1.013 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -0.794 -1.139 2.367 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.764 0.287 2.678 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.832 0.723 0.167 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -0.988 -0.793 -0.081 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -2.815 -2.073 0.911 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -3.600 -0.619 1.495 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.631 -1.413 -0.548 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.913 0.104 -0.810 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.152 -1.305 -1.375 1.00 1.00 H new ATOM 109 N PRO A 7 2.801 2.219 2.914 1.00 1.00 N ATOM 110 CA PRO A 7 3.483 3.497 3.227 1.00 1.00 C ATOM 111 C PRO A 7 2.815 4.620 2.448 1.00 1.00 C ATOM 112 O PRO A 7 1.641 4.921 2.666 1.00 1.00 O ATOM 113 CB PRO A 7 4.896 3.227 2.733 1.00 1.00 C ATOM 114 CG PRO A 7 4.665 2.460 1.477 1.00 1.00 C ATOM 115 CD PRO A 7 3.468 1.542 1.777 1.00 1.00 C ATOM 0 HA PRO A 7 3.453 3.798 4.274 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.443 4.151 2.548 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.475 2.653 3.457 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.450 3.127 0.643 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.546 1.880 1.202 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.805 1.451 0.917 1.00 1.00 H new ATOM 0 HD3 PRO A 7 3.789 0.534 2.040 1.00 1.00 H new ATOM 123 N ARG A 8 3.539 5.200 1.497 1.00 1.00 N ATOM 124 CA ARG A 8 2.964 6.234 0.653 1.00 1.00 C ATOM 125 C ARG A 8 2.234 5.560 -0.498 1.00 1.00 C ATOM 126 O ARG A 8 1.296 4.798 -0.277 1.00 1.00 O ATOM 127 CB ARG A 8 4.065 7.173 0.149 1.00 1.00 C ATOM 128 CG ARG A 8 3.438 8.431 -0.453 1.00 1.00 C ATOM 129 CD ARG A 8 4.540 9.405 -0.866 1.00 1.00 C ATOM 130 NE ARG A 8 5.224 9.918 0.314 1.00 1.00 N ATOM 131 CZ ARG A 8 6.245 10.763 0.207 1.00 1.00 C ATOM 132 NH1 ARG A 8 6.649 11.152 -0.970 1.00 1.00 N ATOM 133 NH2 ARG A 8 6.840 11.205 1.282 1.00 1.00 N ATOM 0 H ARG A 8 4.513 4.974 1.295 1.00 1.00 H new ATOM 0 HA ARG A 8 2.255 6.840 1.218 1.00 1.00 H new ATOM 0 HB2 ARG A 8 4.729 7.444 0.970 1.00 1.00 H new ATOM 0 HB3 ARG A 8 4.674 6.666 -0.599 1.00 1.00 H new ATOM 0 HG2 ARG A 8 2.828 8.168 -1.317 1.00 1.00 H new ATOM 0 HG3 ARG A 8 2.775 8.902 0.273 1.00 1.00 H new ATOM 0 HD2 ARG A 8 5.253 8.903 -1.520 1.00 1.00 H new ATOM 0 HD3 ARG A 8 4.112 10.230 -1.435 1.00 1.00 H new ATOM 0 HE ARG A 8 4.914 9.623 1.240 1.00 1.00 H new ATOM 0 HH11 ARG A 8 6.182 10.808 -1.809 1.00 1.00 H new ATOM 0 HH12 ARG A 8 7.432 11.800 -1.052 1.00 1.00 H new ATOM 0 HH21 ARG A 8 6.521 10.902 2.202 1.00 1.00 H new ATOM 0 HH22 ARG A 8 7.623 11.853 1.201 1.00 1.00 H new ATOM 147 N ARG A 9 2.697 5.799 -1.723 1.00 1.00 N ATOM 148 CA ARG A 9 2.109 5.157 -2.894 1.00 1.00 C ATOM 149 C ARG A 9 2.968 3.934 -3.243 1.00 1.00 C ATOM 150 O ARG A 9 4.069 4.098 -3.768 1.00 1.00 O ATOM 151 CB ARG A 9 2.098 6.129 -4.077 1.00 1.00 C ATOM 152 CG ARG A 9 0.997 7.171 -3.879 1.00 1.00 C ATOM 153 CD ARG A 9 0.931 8.074 -5.112 1.00 1.00 C ATOM 154 NE ARG A 9 0.061 9.215 -4.861 1.00 1.00 N ATOM 155 CZ ARG A 9 -0.091 10.173 -5.769 1.00 1.00 C ATOM 156 NH1 ARG A 9 0.543 10.100 -6.907 1.00 1.00 N ATOM 157 NH2 ARG A 9 -0.875 11.187 -5.524 1.00 1.00 N ATOM 0 H ARG A 9 3.473 6.429 -1.929 1.00 1.00 H new ATOM 0 HA ARG A 9 1.082 4.858 -2.682 1.00 1.00 H new ATOM 0 HB2 ARG A 9 3.066 6.622 -4.164 1.00 1.00 H new ATOM 0 HB3 ARG A 9 1.933 5.584 -5.006 1.00 1.00 H new ATOM 0 HG2 ARG A 9 0.037 6.678 -3.723 1.00 1.00 H new ATOM 0 HG3 ARG A 9 1.199 7.766 -2.988 1.00 1.00 H new ATOM 0 HD2 ARG A 9 1.931 8.421 -5.370 1.00 1.00 H new ATOM 0 HD3 ARG A 9 0.560 7.507 -5.966 1.00 1.00 H new ATOM 0 HE ARG A 9 -0.439 9.280 -3.974 1.00 1.00 H new ATOM 0 HH11 ARG A 9 1.155 9.307 -7.100 1.00 1.00 H new ATOM 0 HH12 ARG A 9 0.426 10.836 -7.604 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -1.372 11.245 -4.635 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -0.991 11.922 -6.222 1.00 1.00 H new ATOM 171 N PRO A 10 2.541 2.722 -2.940 1.00 1.00 N ATOM 172 CA PRO A 10 3.377 1.521 -3.218 1.00 1.00 C ATOM 173 C PRO A 10 3.464 1.215 -4.715 1.00 1.00 C ATOM 174 O PRO A 10 4.544 1.267 -5.304 1.00 1.00 O ATOM 175 CB PRO A 10 2.678 0.394 -2.440 1.00 1.00 C ATOM 176 CG PRO A 10 1.248 0.819 -2.329 1.00 1.00 C ATOM 177 CD PRO A 10 1.245 2.354 -2.328 1.00 1.00 C ATOM 0 HA PRO A 10 4.413 1.658 -2.909 1.00 1.00 H new ATOM 0 HB2 PRO A 10 2.766 -0.558 -2.963 1.00 1.00 H new ATOM 0 HB3 PRO A 10 3.126 0.259 -1.455 1.00 1.00 H new ATOM 0 HG2 PRO A 10 0.663 0.431 -3.163 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.798 0.430 -1.416 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.407 2.751 -2.902 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.155 2.751 -1.317 1.00 1.00 H new ATOM 185 N TYR A 11 2.320 0.906 -5.325 1.00 1.00 N ATOM 186 CA TYR A 11 2.276 0.603 -6.756 1.00 1.00 C ATOM 187 C TYR A 11 0.947 1.061 -7.352 1.00 1.00 C ATOM 188 O TYR A 11 0.103 0.242 -7.715 1.00 1.00 O ATOM 189 CB TYR A 11 2.441 -0.903 -6.986 1.00 1.00 C ATOM 190 CG TYR A 11 3.742 -1.372 -6.379 1.00 1.00 C ATOM 191 CD1 TYR A 11 4.951 -1.158 -7.053 1.00 1.00 C ATOM 192 CD2 TYR A 11 3.739 -2.020 -5.138 1.00 1.00 C ATOM 193 CE1 TYR A 11 6.154 -1.600 -6.485 1.00 1.00 C ATOM 194 CE2 TYR A 11 4.940 -2.462 -4.573 1.00 1.00 C ATOM 195 CZ TYR A 11 6.149 -2.250 -5.245 1.00 1.00 C ATOM 196 OH TYR A 11 7.335 -2.683 -4.690 1.00 1.00 O ATOM 0 H TYR A 11 1.416 0.859 -4.854 1.00 1.00 H new ATOM 0 HA TYR A 11 3.093 1.134 -7.244 1.00 1.00 H new ATOM 0 HB2 TYR A 11 1.605 -1.442 -6.540 1.00 1.00 H new ATOM 0 HB3 TYR A 11 2.427 -1.121 -8.054 1.00 1.00 H new ATOM 0 HD1 TYR A 11 4.956 -0.654 -8.008 1.00 1.00 H new ATOM 0 HD2 TYR A 11 2.807 -2.179 -4.616 1.00 1.00 H new ATOM 0 HE1 TYR A 11 7.087 -1.439 -7.005 1.00 1.00 H new ATOM 0 HE2 TYR A 11 4.934 -2.967 -3.618 1.00 1.00 H new ATOM 0 HH TYR A 11 7.155 -3.113 -3.828 1.00 1.00 H new ATOM 206 N ILE A 12 0.766 2.374 -7.450 1.00 1.00 N ATOM 207 CA ILE A 12 -0.468 2.924 -8.005 1.00 1.00 C ATOM 208 C ILE A 12 -0.569 2.645 -9.503 1.00 1.00 C ATOM 209 O ILE A 12 -1.666 2.529 -10.048 1.00 1.00 O ATOM 210 CB ILE A 12 -0.539 4.432 -7.750 1.00 1.00 C ATOM 211 CG1 ILE A 12 -1.914 4.954 -8.179 1.00 1.00 C ATOM 212 CG2 ILE A 12 0.550 5.153 -8.551 1.00 1.00 C ATOM 213 CD1 ILE A 12 -2.111 6.373 -7.645 1.00 1.00 C ATOM 0 H ILE A 12 1.450 3.072 -7.156 1.00 1.00 H new ATOM 0 HA ILE A 12 -1.307 2.437 -7.508 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.385 4.622 -6.688 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -1.994 4.949 -9.266 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -2.698 4.299 -7.799 1.00 1.00 H new ATOM 0 HG21 ILE A 12 0.491 6.225 -8.363 1.00 1.00 H new ATOM 0 HG22 ILE A 12 1.530 4.785 -8.247 1.00 1.00 H new ATOM 0 HG23 ILE A 12 0.405 4.963 -9.615 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -3.089 6.744 -7.950 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -2.050 6.364 -6.557 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -1.334 7.024 -8.047 1.00 1.00 H new ATOM 225 N LEU A 13 0.579 2.547 -10.168 1.00 1.00 N ATOM 226 CA LEU A 13 0.599 2.292 -11.606 1.00 1.00 C ATOM 227 C LEU A 13 -0.188 3.376 -12.344 1.00 1.00 C ATOM 228 O LEU A 13 0.440 4.268 -12.889 1.00 1.00 O ATOM 229 CB LEU A 13 0.005 0.898 -11.910 1.00 1.00 C ATOM 230 CG LEU A 13 1.110 -0.170 -11.884 1.00 1.00 C ATOM 231 CD1 LEU A 13 1.749 -0.222 -10.495 1.00 1.00 C ATOM 232 CD2 LEU A 13 0.504 -1.536 -12.207 1.00 1.00 C ATOM 233 OXT LEU A 13 -1.405 3.293 -12.357 1.00 1.00 O ATOM 0 H LEU A 13 1.500 2.639 -9.739 1.00 1.00 H new ATOM 0 HA LEU A 13 1.632 2.313 -11.952 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -0.763 0.654 -11.176 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -0.479 0.907 -12.887 1.00 1.00 H new ATOM 0 HG LEU A 13 1.869 0.083 -12.624 1.00 1.00 H new ATOM 0 HD11 LEU A 13 2.531 -0.981 -10.483 1.00 1.00 H new ATOM 0 HD12 LEU A 13 2.182 0.750 -10.257 1.00 1.00 H new ATOM 0 HD13 LEU A 13 0.989 -0.472 -9.754 1.00 1.00 H new ATOM 0 HD21 LEU A 13 1.286 -2.295 -12.189 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -0.256 -1.781 -11.465 1.00 1.00 H new ATOM 0 HD23 LEU A 13 0.049 -1.507 -13.197 1.00 1.00 H new TER 245 LEU A 13