USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -26:sc= 0.0337 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.0261 F(o=-0.58,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.671 6.348 -3.245 1.00 0.00 N ATOM 2 CA GLY A 1 -6.342 6.191 -2.653 1.00 0.00 C ATOM 3 C GLY A 1 -5.875 4.766 -2.794 1.00 0.00 C ATOM 4 O GLY A 1 -6.536 3.847 -2.313 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.983 7.335 -3.142 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.633 6.101 -4.254 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.343 5.720 -2.760 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.636 6.863 -3.142 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.370 6.470 -1.600 1.00 0.00 H new ATOM 10 N CYS A 2 -4.733 4.570 -3.421 1.00 0.00 N ATOM 11 CA CYS A 2 -4.256 3.234 -3.730 1.00 0.00 C ATOM 12 C CYS A 2 -3.606 2.642 -2.509 1.00 0.00 C ATOM 13 O CYS A 2 -3.729 1.473 -2.233 1.00 0.00 O ATOM 14 CB CYS A 2 -3.253 3.296 -4.858 1.00 0.00 C ATOM 15 SG CYS A 2 -3.146 1.772 -5.877 1.00 0.00 S ATOM 0 H CYS A 2 -4.115 5.321 -3.728 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.097 2.611 -4.034 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.509 4.133 -5.507 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.269 3.506 -4.439 1.00 0.00 H new ATOM 20 N CYS A 3 -2.970 3.482 -1.740 1.00 0.00 N ATOM 21 CA CYS A 3 -2.308 3.046 -0.511 1.00 0.00 C ATOM 22 C CYS A 3 -3.362 2.787 0.599 1.00 0.00 C ATOM 23 O CYS A 3 -3.052 2.344 1.704 1.00 0.00 O ATOM 24 CB CYS A 3 -1.239 4.072 -0.080 1.00 0.00 C ATOM 25 SG CYS A 3 -0.141 3.532 1.286 1.00 0.00 S ATOM 0 H CYS A 3 -2.888 4.480 -1.932 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.789 2.105 -0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.622 4.315 -0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.742 4.991 0.221 1.00 0.00 H new ATOM 30 N SER A 4 -4.616 3.056 0.282 1.00 0.00 N ATOM 31 CA SER A 4 -5.710 2.743 1.168 1.00 0.00 C ATOM 32 C SER A 4 -6.190 1.316 0.841 1.00 0.00 C ATOM 33 O SER A 4 -6.999 0.728 1.560 1.00 0.00 O ATOM 34 CB SER A 4 -6.847 3.778 0.996 1.00 0.00 C ATOM 35 OG SER A 4 -7.910 3.608 1.949 1.00 0.00 O ATOM 0 H SER A 4 -4.898 3.496 -0.594 1.00 0.00 H new ATOM 0 HA SER A 4 -5.390 2.788 2.209 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.435 4.782 1.095 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.254 3.698 -0.012 1.00 0.00 H new ATOM 0 HG SER A 4 -7.944 2.672 2.238 1.00 0.00 H new ATOM 41 N ASP A 5 -5.661 0.775 -0.239 1.00 0.00 N ATOM 42 CA ASP A 5 -5.954 -0.569 -0.690 1.00 0.00 C ATOM 43 C ASP A 5 -4.804 -1.473 -0.278 1.00 0.00 C ATOM 44 O ASP A 5 -3.673 -1.232 -0.677 1.00 0.00 O ATOM 45 CB ASP A 5 -6.119 -0.582 -2.218 1.00 0.00 C ATOM 46 CG ASP A 5 -6.216 -1.970 -2.798 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.311 -2.585 -2.731 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.215 -2.470 -3.349 1.00 0.00 O ATOM 0 H ASP A 5 -5.001 1.269 -0.840 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.882 -0.923 -0.242 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.015 -0.022 -2.484 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.273 -0.065 -2.672 1.00 0.00 H new ATOM 53 N PRO A 6 -5.065 -2.489 0.570 1.00 0.00 N ATOM 54 CA PRO A 6 -4.029 -3.396 1.084 1.00 0.00 C ATOM 55 C PRO A 6 -3.082 -4.009 0.025 1.00 0.00 C ATOM 56 O PRO A 6 -1.886 -3.946 0.227 1.00 0.00 O ATOM 57 CB PRO A 6 -4.788 -4.453 1.886 1.00 0.00 C ATOM 58 CG PRO A 6 -6.072 -3.791 2.243 1.00 0.00 C ATOM 59 CD PRO A 6 -6.389 -2.827 1.124 1.00 0.00 C ATOM 0 HA PRO A 6 -3.323 -2.832 1.694 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.956 -5.355 1.297 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.233 -4.752 2.776 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.868 -4.527 2.357 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.985 -3.265 3.194 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.033 -3.283 0.372 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.907 -1.942 1.493 1.00 0.00 H new ATOM 67 N PRO A 7 -3.555 -4.615 -1.108 1.00 0.00 N ATOM 68 CA PRO A 7 -2.634 -5.107 -2.143 1.00 0.00 C ATOM 69 C PRO A 7 -1.721 -3.984 -2.672 1.00 0.00 C ATOM 70 O PRO A 7 -0.511 -4.160 -2.781 1.00 0.00 O ATOM 71 CB PRO A 7 -3.555 -5.620 -3.246 1.00 0.00 C ATOM 72 CG PRO A 7 -4.825 -5.940 -2.551 1.00 0.00 C ATOM 73 CD PRO A 7 -4.959 -4.927 -1.453 1.00 0.00 C ATOM 0 HA PRO A 7 -1.961 -5.875 -1.761 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.705 -4.867 -4.020 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.137 -6.500 -3.734 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.670 -5.886 -3.237 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.805 -6.953 -2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.498 -4.040 -1.787 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.504 -5.329 -0.599 1.00 0.00 H new ATOM 81 N CYS A 8 -2.290 -2.809 -2.903 1.00 0.00 N ATOM 82 CA CYS A 8 -1.525 -1.669 -3.420 1.00 0.00 C ATOM 83 C CYS A 8 -0.734 -0.963 -2.283 1.00 0.00 C ATOM 84 O CYS A 8 -0.113 0.086 -2.478 1.00 0.00 O ATOM 85 CB CYS A 8 -2.463 -0.682 -4.162 1.00 0.00 C ATOM 86 SG CYS A 8 -1.625 0.697 -5.057 1.00 0.00 S ATOM 0 H CYS A 8 -3.278 -2.614 -2.742 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.793 -2.041 -4.137 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.060 -1.246 -4.878 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.155 -0.253 -3.438 1.00 0.00 H new ATOM 91 N ARG A 9 -0.734 -1.554 -1.111 1.00 0.00 N ATOM 92 CA ARG A 9 -0.019 -1.001 0.017 1.00 0.00 C ATOM 93 C ARG A 9 1.039 -1.982 0.481 1.00 0.00 C ATOM 94 O ARG A 9 2.190 -1.634 0.669 1.00 0.00 O ATOM 95 CB ARG A 9 -1.008 -0.779 1.129 1.00 0.00 C ATOM 96 CG ARG A 9 -0.491 0.010 2.299 1.00 0.00 C ATOM 97 CD ARG A 9 -1.594 0.189 3.317 1.00 0.00 C ATOM 98 NE ARG A 9 -1.188 0.936 4.509 1.00 0.00 N ATOM 99 CZ ARG A 9 -1.966 1.819 5.141 1.00 0.00 C ATOM 100 NH1 ARG A 9 -3.031 2.336 4.521 1.00 0.00 N ATOM 101 NH2 ARG A 9 -1.622 2.272 6.336 1.00 0.00 N ATOM 0 H ARG A 9 -1.226 -2.425 -0.912 1.00 0.00 H new ATOM 0 HA ARG A 9 0.463 -0.065 -0.264 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.879 -0.265 0.722 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.350 -1.750 1.489 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.356 -0.505 2.752 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.130 0.982 1.964 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.430 0.705 2.845 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.956 -0.793 3.622 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.252 0.772 4.880 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.250 2.056 3.565 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.625 3.010 5.004 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.761 1.947 6.776 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.218 2.946 6.817 1.00 0.00 H new ATOM 115 N ASN A 10 0.622 -3.212 0.626 1.00 0.00 N ATOM 116 CA ASN A 10 1.464 -4.320 1.119 1.00 0.00 C ATOM 117 C ASN A 10 2.604 -4.655 0.162 1.00 0.00 C ATOM 118 O ASN A 10 3.635 -5.184 0.564 1.00 0.00 O ATOM 119 CB ASN A 10 0.596 -5.558 1.418 1.00 0.00 C ATOM 120 CG ASN A 10 1.367 -6.725 2.011 1.00 0.00 C ATOM 121 OD1 ASN A 10 1.848 -7.602 1.292 1.00 0.00 O ATOM 122 ND2 ASN A 10 1.479 -6.753 3.313 1.00 0.00 N ATOM 0 H ASN A 10 -0.331 -3.499 0.405 1.00 0.00 H new ATOM 0 HA ASN A 10 1.931 -3.991 2.047 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.199 -5.274 2.107 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.116 -5.884 0.495 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.978 -7.519 3.766 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.068 -6.009 3.876 1.00 0.00 H new ATOM 129 N LYS A 11 2.435 -4.292 -1.085 1.00 0.00 N ATOM 130 CA LYS A 11 3.453 -4.487 -2.091 1.00 0.00 C ATOM 131 C LYS A 11 4.366 -3.277 -2.125 1.00 0.00 C ATOM 132 O LYS A 11 5.354 -3.222 -2.876 1.00 0.00 O ATOM 133 CB LYS A 11 2.781 -4.625 -3.440 1.00 0.00 C ATOM 134 CG LYS A 11 1.957 -5.883 -3.610 1.00 0.00 C ATOM 135 CD LYS A 11 1.297 -5.909 -4.968 1.00 0.00 C ATOM 136 CE LYS A 11 0.409 -7.117 -5.128 1.00 0.00 C ATOM 137 NZ LYS A 11 -0.233 -7.146 -6.449 1.00 0.00 N ATOM 0 H LYS A 11 1.584 -3.851 -1.434 1.00 0.00 H new ATOM 0 HA LYS A 11 4.033 -5.380 -1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.137 -3.761 -3.600 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.546 -4.600 -4.216 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.594 -6.760 -3.493 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.197 -5.934 -2.830 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.708 -5.002 -5.105 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.061 -5.913 -5.745 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.998 -8.023 -4.990 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.356 -7.112 -4.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.836 -7.990 -6.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.815 -6.293 -6.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.497 -7.176 -7.189 1.00 0.00 H new ATOM 151 N HIS A 12 4.046 -2.314 -1.298 1.00 0.00 N ATOM 152 CA HIS A 12 4.749 -1.065 -1.268 1.00 0.00 C ATOM 153 C HIS A 12 5.117 -0.669 0.163 1.00 0.00 C ATOM 154 O HIS A 12 4.871 0.465 0.557 1.00 0.00 O ATOM 155 CB HIS A 12 3.859 0.024 -1.902 1.00 0.00 C ATOM 156 CG HIS A 12 3.508 -0.272 -3.318 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.417 -0.880 -3.823 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 4.346 -0.044 -4.377 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 2.573 -1.039 -5.190 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 3.756 -0.522 -5.474 1.00 0.00 N flip ATOM 0 H HIS A 12 3.284 -2.379 -0.623 1.00 0.00 H new ATOM 0 HA HIS A 12 5.676 -1.170 -1.832 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.944 0.124 -1.319 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.375 0.983 -1.853 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.312 0.437 -4.332 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.875 -1.491 -5.879 1.00 0.00 H new ATOM 0 HE2 HIS A 12 4.164 -0.492 -6.408 1.00 0.00 H new ATOM 168 N PRO A 13 5.788 -1.558 0.972 1.00 0.00 N ATOM 169 CA PRO A 13 6.145 -1.216 2.351 1.00 0.00 C ATOM 170 C PRO A 13 7.216 -0.129 2.386 1.00 0.00 C ATOM 171 O PRO A 13 7.508 0.440 3.427 1.00 0.00 O ATOM 172 CB PRO A 13 6.687 -2.528 2.928 1.00 0.00 C ATOM 173 CG PRO A 13 7.188 -3.277 1.748 1.00 0.00 C ATOM 174 CD PRO A 13 6.267 -2.926 0.620 1.00 0.00 C ATOM 0 HA PRO A 13 5.300 -0.823 2.915 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.484 -2.345 3.649 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.907 -3.084 3.449 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.216 -2.998 1.515 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.184 -4.351 1.936 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.786 -2.935 -0.339 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.441 -3.633 0.542 1.00 0.00 H new ATOM 182 N ASP A 14 7.774 0.155 1.229 1.00 0.00 N ATOM 183 CA ASP A 14 8.780 1.169 1.085 1.00 0.00 C ATOM 184 C ASP A 14 8.170 2.563 1.206 1.00 0.00 C ATOM 185 O ASP A 14 8.596 3.357 2.051 1.00 0.00 O ATOM 186 CB ASP A 14 9.517 1.021 -0.244 1.00 0.00 C ATOM 187 CG ASP A 14 10.570 2.087 -0.430 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.657 1.980 0.172 1.00 0.00 O ATOM 189 OD2 ASP A 14 10.317 3.062 -1.151 1.00 0.00 O ATOM 0 H ASP A 14 7.536 -0.319 0.358 1.00 0.00 H new ATOM 0 HA ASP A 14 9.501 1.041 1.892 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.985 0.038 -0.291 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.800 1.073 -1.064 1.00 0.00 H new ATOM 194 N LEU A 15 7.163 2.856 0.387 1.00 0.00 N ATOM 195 CA LEU A 15 6.544 4.163 0.418 1.00 0.00 C ATOM 196 C LEU A 15 5.305 4.193 1.317 1.00 0.00 C ATOM 197 O LEU A 15 4.918 5.241 1.820 1.00 0.00 O ATOM 198 CB LEU A 15 6.288 4.725 -1.015 1.00 0.00 C ATOM 199 CG LEU A 15 5.309 3.973 -1.950 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.861 4.306 -1.637 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.618 4.277 -3.406 1.00 0.00 C ATOM 0 H LEU A 15 6.767 2.210 -0.296 1.00 0.00 H new ATOM 0 HA LEU A 15 7.256 4.847 0.879 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.923 5.746 -0.908 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.251 4.782 -1.523 1.00 0.00 H new ATOM 0 HG LEU A 15 5.448 2.906 -1.775 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.207 3.758 -2.315 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.637 4.023 -0.609 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.699 5.377 -1.762 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.919 3.739 -4.046 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.521 5.348 -3.583 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.636 3.962 -3.635 1.00 0.00 H new ATOM 213 N CYS A 16 4.688 3.047 1.505 1.00 0.00 N ATOM 214 CA CYS A 16 3.565 2.917 2.372 1.00 0.00 C ATOM 215 C CYS A 16 4.005 2.314 3.710 1.00 0.00 C ATOM 216 O CYS A 16 4.346 3.036 4.642 1.00 0.00 O ATOM 217 CB CYS A 16 2.486 2.060 1.709 1.00 0.00 C ATOM 218 SG CYS A 16 1.543 2.860 0.365 1.00 0.00 S ATOM 0 H CYS A 16 4.964 2.177 1.050 1.00 0.00 H new ATOM 0 HA CYS A 16 3.142 3.903 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.957 1.162 1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.783 1.737 2.477 1.00 0.00 H new HETATM 223 N NH2 A 17 4.022 1.003 3.810 1.00 0.00 N TER 226 NH2 A 17