USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 VAL N :NH3+ -111:sc= -0.329 (180deg=-0.539) USER MOD Single : A 9 HIS : no HE2:sc= 0.809 K(o=0.81,f=-3.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.400 3.046 6.057 1.00 0.00 N ATOM 2 CA VAL A 1 6.295 2.334 6.673 1.00 0.00 C ATOM 3 C VAL A 1 5.464 1.677 5.568 1.00 0.00 C ATOM 4 O VAL A 1 5.678 1.955 4.388 1.00 0.00 O ATOM 5 CB VAL A 1 5.456 3.284 7.548 1.00 0.00 C ATOM 6 CG1 VAL A 1 6.287 3.805 8.728 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.891 4.470 6.753 1.00 0.00 C ATOM 0 H1 VAL A 1 8.293 2.565 6.285 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.270 3.063 5.025 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.430 4.021 6.418 1.00 0.00 H new ATOM 0 HA VAL A 1 6.670 1.555 7.337 1.00 0.00 H new ATOM 0 HB VAL A 1 4.612 2.703 7.920 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.677 4.475 9.335 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.620 2.965 9.338 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.155 4.346 8.351 1.00 0.00 H new ATOM 0 HG21 VAL A 1 4.308 5.108 7.417 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.712 5.045 6.325 1.00 0.00 H new ATOM 0 HG23 VAL A 1 4.252 4.099 5.952 1.00 0.00 H new ATOM 17 N CYS A 2 4.533 0.798 5.946 1.00 0.00 N ATOM 18 CA CYS A 2 3.618 0.174 4.998 1.00 0.00 C ATOM 19 C CYS A 2 2.487 1.144 4.660 1.00 0.00 C ATOM 20 O CYS A 2 2.325 2.149 5.349 1.00 0.00 O ATOM 21 CB CYS A 2 3.060 -1.122 5.588 1.00 0.00 C ATOM 22 SG CYS A 2 2.715 -2.403 4.369 1.00 0.00 S ATOM 0 H CYS A 2 4.396 0.503 6.913 1.00 0.00 H new ATOM 0 HA CYS A 2 4.155 -0.069 4.081 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.771 -1.512 6.316 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.142 -0.895 6.129 1.00 0.00 H new ATOM 26 N CYS A 3 1.684 0.852 3.631 1.00 0.00 N ATOM 27 CA CYS A 3 0.509 1.649 3.311 1.00 0.00 C ATOM 28 C CYS A 3 -0.713 0.857 3.772 1.00 0.00 C ATOM 29 O CYS A 3 -0.714 -0.360 3.596 1.00 0.00 O ATOM 30 CB CYS A 3 0.457 1.901 1.808 1.00 0.00 C ATOM 31 SG CYS A 3 0.268 0.405 0.823 1.00 0.00 S ATOM 0 H CYS A 3 1.834 0.061 3.005 1.00 0.00 H new ATOM 0 HA CYS A 3 0.538 2.618 3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.372 2.574 1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.370 2.412 1.503 1.00 0.00 H new ATOM 35 N PRO A 4 -1.722 1.501 4.384 1.00 0.00 N ATOM 36 CA PRO A 4 -2.904 0.824 4.904 1.00 0.00 C ATOM 37 C PRO A 4 -3.756 0.257 3.766 1.00 0.00 C ATOM 38 O PRO A 4 -3.543 0.617 2.609 1.00 0.00 O ATOM 39 CB PRO A 4 -3.682 1.900 5.670 1.00 0.00 C ATOM 40 CG PRO A 4 -3.259 3.203 4.996 1.00 0.00 C ATOM 41 CD PRO A 4 -1.808 2.936 4.604 1.00 0.00 C ATOM 0 HA PRO A 4 -2.635 -0.019 5.540 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.758 1.743 5.598 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.430 1.898 6.730 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.877 3.426 4.126 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.344 4.053 5.673 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.537 3.488 3.704 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.124 3.254 5.391 1.00 0.00 H new ATOM 46 N PHE A 5 -4.765 -0.565 4.091 1.00 0.00 N ATOM 47 CA PHE A 5 -5.824 -0.949 3.151 1.00 0.00 C ATOM 48 C PHE A 5 -6.245 0.243 2.285 1.00 0.00 C ATOM 49 O PHE A 5 -6.258 0.152 1.059 1.00 0.00 O ATOM 50 CB PHE A 5 -7.068 -1.475 3.890 1.00 0.00 C ATOM 51 CG PHE A 5 -6.980 -2.790 4.646 1.00 0.00 C ATOM 52 CD1 PHE A 5 -5.874 -3.653 4.519 1.00 0.00 C ATOM 53 CD2 PHE A 5 -8.065 -3.171 5.460 1.00 0.00 C ATOM 54 CE1 PHE A 5 -5.824 -4.848 5.258 1.00 0.00 C ATOM 55 CE2 PHE A 5 -8.027 -4.380 6.175 1.00 0.00 C ATOM 56 CZ PHE A 5 -6.900 -5.214 6.084 1.00 0.00 C ATOM 0 H PHE A 5 -4.868 -0.982 5.016 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.415 -1.740 2.522 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.376 -0.708 4.601 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.869 -1.571 3.157 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.063 -3.396 3.853 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.931 -2.530 5.535 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.956 -5.487 5.191 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.864 -4.668 6.794 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.861 -6.134 6.648 1.00 0.00 H new ATOM 65 N GLY A 6 -6.562 1.375 2.923 1.00 0.00 N ATOM 66 CA GLY A 6 -6.870 2.628 2.244 1.00 0.00 C ATOM 67 C GLY A 6 -5.589 3.307 1.755 1.00 0.00 C ATOM 68 O GLY A 6 -5.275 4.420 2.170 1.00 0.00 O ATOM 0 H GLY A 6 -6.611 1.442 3.940 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.531 2.436 1.399 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.404 3.293 2.922 1.00 0.00 H new ATOM 72 N GLY A 7 -4.844 2.623 0.889 1.00 0.00 N ATOM 73 CA GLY A 7 -3.532 3.041 0.420 1.00 0.00 C ATOM 74 C GLY A 7 -2.933 1.981 -0.504 1.00 0.00 C ATOM 75 O GLY A 7 -2.299 2.311 -1.506 1.00 0.00 O ATOM 0 H GLY A 7 -5.149 1.737 0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.614 3.990 -0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.871 3.207 1.270 1.00 0.00 H new ATOM 79 N CYS A 8 -3.145 0.702 -0.181 1.00 0.00 N ATOM 80 CA CYS A 8 -2.679 -0.409 -0.993 1.00 0.00 C ATOM 81 C CYS A 8 -3.414 -0.468 -2.329 1.00 0.00 C ATOM 82 O CYS A 8 -4.412 -1.169 -2.490 1.00 0.00 O ATOM 83 CB CYS A 8 -2.768 -1.729 -0.229 1.00 0.00 C ATOM 84 SG CYS A 8 -2.277 -3.111 -1.285 1.00 0.00 S ATOM 0 H CYS A 8 -3.649 0.414 0.658 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.626 -0.240 -1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.125 -1.690 0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.787 -1.881 0.127 1.00 0.00 H new ATOM 88 N HIS A 9 -2.904 0.280 -3.304 1.00 0.00 N ATOM 89 CA HIS A 9 -3.130 0.079 -4.722 1.00 0.00 C ATOM 90 C HIS A 9 -1.755 -0.172 -5.346 1.00 0.00 C ATOM 91 O HIS A 9 -0.755 -0.184 -4.632 1.00 0.00 O ATOM 92 CB HIS A 9 -3.827 1.317 -5.301 1.00 0.00 C ATOM 93 CG HIS A 9 -5.228 1.538 -4.780 1.00 0.00 C ATOM 94 ND1 HIS A 9 -5.925 0.718 -3.918 1.00 0.00 N ATOM 95 CD2 HIS A 9 -6.047 2.589 -5.098 1.00 0.00 C ATOM 96 CE1 HIS A 9 -7.133 1.272 -3.718 1.00 0.00 C ATOM 97 NE2 HIS A 9 -7.255 2.412 -4.417 1.00 0.00 N ATOM 0 H HIS A 9 -2.296 1.076 -3.113 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.781 -0.770 -4.931 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -3.225 2.197 -5.077 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.865 1.225 -6.386 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -5.585 -0.151 -3.507 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.803 3.409 -5.758 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.901 0.857 -3.082 1.00 0.00 H new ATOM 104 N GLU A 10 -1.698 -0.357 -6.667 1.00 0.00 N ATOM 105 CA GLU A 10 -0.495 -0.731 -7.408 1.00 0.00 C ATOM 106 C GLU A 10 0.732 0.125 -7.061 1.00 0.00 C ATOM 107 O GLU A 10 1.857 -0.366 -7.041 1.00 0.00 O ATOM 108 CB GLU A 10 -0.828 -0.667 -8.905 1.00 0.00 C ATOM 109 CG GLU A 10 0.295 -1.198 -9.803 1.00 0.00 C ATOM 110 CD GLU A 10 -0.118 -1.176 -11.268 1.00 0.00 C ATOM 111 OE1 GLU A 10 -0.632 -0.118 -11.691 1.00 0.00 O ATOM 112 OE2 GLU A 10 0.074 -2.218 -11.930 1.00 0.00 O ATOM 0 H GLU A 10 -2.515 -0.247 -7.268 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.210 -1.743 -7.121 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.735 -1.242 -9.092 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.043 0.366 -9.178 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.191 -0.593 -9.666 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.549 -2.216 -9.509 1.00 0.00 H new ATOM 117 N LEU A 11 0.517 1.411 -6.774 1.00 0.00 N ATOM 118 CA LEU A 11 1.565 2.360 -6.455 1.00 0.00 C ATOM 119 C LEU A 11 2.401 1.923 -5.243 1.00 0.00 C ATOM 120 O LEU A 11 3.565 2.301 -5.127 1.00 0.00 O ATOM 121 CB LEU A 11 0.888 3.708 -6.194 1.00 0.00 C ATOM 122 CG LEU A 11 0.369 4.351 -7.489 1.00 0.00 C ATOM 123 CD1 LEU A 11 -0.741 5.357 -7.165 1.00 0.00 C ATOM 124 CD2 LEU A 11 1.494 5.069 -8.248 1.00 0.00 C ATOM 0 H LEU A 11 -0.416 1.823 -6.759 1.00 0.00 H new ATOM 0 HA LEU A 11 2.265 2.426 -7.288 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.059 3.569 -5.500 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.596 4.382 -5.713 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.022 3.554 -8.122 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.104 5.809 -8.088 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.562 4.844 -6.665 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.347 6.135 -6.511 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.093 5.513 -9.159 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.916 5.852 -7.618 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.274 4.352 -8.506 1.00 0.00 H new ATOM 135 N CYS A 12 1.798 1.176 -4.316 1.00 0.00 N ATOM 136 CA CYS A 12 2.393 0.809 -3.042 1.00 0.00 C ATOM 137 C CYS A 12 2.947 -0.614 -3.073 1.00 0.00 C ATOM 138 O CYS A 12 2.217 -1.564 -3.338 1.00 0.00 O ATOM 139 CB CYS A 12 1.328 0.902 -1.962 1.00 0.00 C ATOM 140 SG CYS A 12 1.962 0.381 -0.361 1.00 0.00 S ATOM 0 H CYS A 12 0.857 0.803 -4.440 1.00 0.00 H new ATOM 0 HA CYS A 12 3.218 1.491 -2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.966 1.928 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.475 0.281 -2.236 1.00 0.00 H new ATOM 144 N TYR A 13 4.235 -0.763 -2.758 1.00 0.00 N ATOM 145 CA TYR A 13 4.916 -2.038 -2.716 1.00 0.00 C ATOM 146 C TYR A 13 4.489 -2.867 -1.498 1.00 0.00 C ATOM 147 O TYR A 13 4.207 -4.054 -1.625 1.00 0.00 O ATOM 148 CB TYR A 13 6.425 -1.748 -2.691 1.00 0.00 C ATOM 149 CG TYR A 13 7.113 -1.877 -4.036 1.00 0.00 C ATOM 150 CD1 TYR A 13 6.774 -1.008 -5.090 1.00 0.00 C ATOM 151 CD2 TYR A 13 8.093 -2.868 -4.235 1.00 0.00 C ATOM 152 CE1 TYR A 13 7.411 -1.129 -6.337 1.00 0.00 C ATOM 153 CE2 TYR A 13 8.733 -2.984 -5.481 1.00 0.00 C ATOM 154 CZ TYR A 13 8.390 -2.119 -6.532 1.00 0.00 C ATOM 155 OH TYR A 13 9.015 -2.241 -7.737 1.00 0.00 O ATOM 0 H TYR A 13 4.839 0.024 -2.521 1.00 0.00 H new ATOM 0 HA TYR A 13 4.655 -2.632 -3.592 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.582 -0.738 -2.312 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.901 -2.430 -1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.023 -0.247 -4.940 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.353 -3.539 -3.430 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.149 -0.462 -7.145 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.490 -3.740 -5.630 1.00 0.00 H new ATOM 0 HH TYR A 13 9.663 -2.975 -7.696 1.00 0.00 H new ATOM 164 N CYS A 14 4.517 -2.261 -0.306 1.00 0.00 N ATOM 165 CA CYS A 14 4.459 -3.011 0.950 1.00 0.00 C ATOM 166 C CYS A 14 3.100 -3.669 1.185 1.00 0.00 C ATOM 167 O CYS A 14 3.016 -4.879 1.367 1.00 0.00 O ATOM 168 CB CYS A 14 4.842 -2.112 2.128 1.00 0.00 C ATOM 169 SG CYS A 14 4.628 -2.937 3.726 1.00 0.00 S ATOM 0 H CYS A 14 4.580 -1.250 -0.186 1.00 0.00 H new ATOM 0 HA CYS A 14 5.184 -3.821 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.881 -1.799 2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.233 -1.208 2.105 1.00 0.00 H new ATOM 173 N CYS A 15 2.051 -2.845 1.188 1.00 0.00 N ATOM 174 CA CYS A 15 0.646 -3.222 1.264 1.00 0.00 C ATOM 175 C CYS A 15 0.219 -3.925 2.559 1.00 0.00 C ATOM 176 O CYS A 15 0.384 -5.132 2.719 1.00 0.00 O ATOM 177 CB CYS A 15 0.267 -4.071 0.051 1.00 0.00 C ATOM 178 SG CYS A 15 -1.480 -4.526 0.006 1.00 0.00 S ATOM 0 H CYS A 15 2.172 -1.834 1.134 1.00 0.00 H new ATOM 0 HA CYS A 15 0.099 -2.279 1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.515 -3.523 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.871 -4.979 0.050 1.00 0.00 H new ATOM 182 N ASP A 16 -0.402 -3.165 3.465 1.00 0.00 N ATOM 183 CA ASP A 16 -1.169 -3.685 4.594 1.00 0.00 C ATOM 184 C ASP A 16 -2.131 -4.788 4.145 1.00 0.00 C ATOM 185 O ASP A 16 -2.870 -4.616 3.174 1.00 0.00 O ATOM 186 CB ASP A 16 -1.939 -2.504 5.190 1.00 0.00 C ATOM 187 CG ASP A 16 -3.059 -2.873 6.146 1.00 0.00 C ATOM 188 OD1 ASP A 16 -2.996 -3.993 6.696 1.00 0.00 O ATOM 189 OD2 ASP A 16 -3.959 -2.012 6.279 1.00 0.00 O ATOM 0 H ASP A 16 -0.383 -2.146 3.430 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.505 -4.131 5.335 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.234 -1.860 5.715 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.360 -1.917 4.373 1.00 0.00 H new TER 193 ASP A 16