USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=3 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+ 146:sc= 0.0476 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.525 F(o=-1.7!,f=0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.770 5.996 -2.890 1.00 0.00 N ATOM 2 CA GLY A 1 -5.338 5.736 -2.923 1.00 0.00 C ATOM 3 C GLY A 1 -5.077 4.279 -3.113 1.00 0.00 C ATOM 4 O GLY A 1 -5.788 3.456 -2.549 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.966 6.780 -2.235 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.099 6.251 -3.843 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.270 5.143 -2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.878 6.303 -3.732 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.879 6.076 -1.995 1.00 0.00 H new ATOM 10 N CYS A 2 -4.069 3.945 -3.897 1.00 0.00 N ATOM 11 CA CYS A 2 -3.750 2.548 -4.159 1.00 0.00 C ATOM 12 C CYS A 2 -3.004 2.008 -2.963 1.00 0.00 C ATOM 13 O CYS A 2 -3.388 1.020 -2.361 1.00 0.00 O ATOM 14 CB CYS A 2 -2.865 2.420 -5.409 1.00 0.00 C ATOM 15 SG CYS A 2 -2.809 0.739 -6.155 1.00 0.00 S ATOM 0 H CYS A 2 -3.458 4.616 -4.363 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.669 1.988 -4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.222 3.123 -6.162 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.850 2.719 -5.149 1.00 0.00 H new ATOM 20 N CYS A 3 -1.996 2.741 -2.563 1.00 0.00 N ATOM 21 CA CYS A 3 -1.113 2.363 -1.466 1.00 0.00 C ATOM 22 C CYS A 3 -1.866 2.448 -0.132 1.00 0.00 C ATOM 23 O CYS A 3 -1.453 1.903 0.875 1.00 0.00 O ATOM 24 CB CYS A 3 0.118 3.285 -1.453 1.00 0.00 C ATOM 25 SG CYS A 3 1.495 2.715 -0.416 1.00 0.00 S ATOM 0 H CYS A 3 -1.754 3.634 -2.992 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.780 1.335 -1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.477 3.401 -2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.190 4.273 -1.110 1.00 0.00 H new ATOM 30 N SER A 4 -2.996 3.093 -0.159 1.00 0.00 N ATOM 31 CA SER A 4 -3.806 3.248 0.994 1.00 0.00 C ATOM 32 C SER A 4 -4.787 2.064 1.116 1.00 0.00 C ATOM 33 O SER A 4 -5.547 1.966 2.090 1.00 0.00 O ATOM 34 CB SER A 4 -4.555 4.539 0.838 1.00 0.00 C ATOM 35 OG SER A 4 -3.666 5.574 0.452 1.00 0.00 O ATOM 0 H SER A 4 -3.378 3.529 -0.998 1.00 0.00 H new ATOM 0 HA SER A 4 -3.198 3.266 1.898 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.340 4.425 0.090 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.044 4.800 1.776 1.00 0.00 H new ATOM 0 HG SER A 4 -4.164 6.412 0.351 1.00 0.00 H new ATOM 41 N ASP A 5 -4.759 1.179 0.132 1.00 0.00 N ATOM 42 CA ASP A 5 -5.599 -0.005 0.125 1.00 0.00 C ATOM 43 C ASP A 5 -4.700 -1.242 0.221 1.00 0.00 C ATOM 44 O ASP A 5 -3.840 -1.446 -0.643 1.00 0.00 O ATOM 45 CB ASP A 5 -6.451 -0.044 -1.148 1.00 0.00 C ATOM 46 CG ASP A 5 -7.452 -1.178 -1.164 1.00 0.00 C ATOM 47 OD1 ASP A 5 -8.498 -1.078 -0.480 1.00 0.00 O ATOM 48 OD2 ASP A 5 -7.253 -2.163 -1.899 1.00 0.00 O ATOM 0 H ASP A 5 -4.153 1.263 -0.684 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.279 0.014 0.977 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.983 0.902 -1.250 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.795 -0.136 -2.013 1.00 0.00 H new ATOM 53 N PRO A 6 -4.887 -2.073 1.279 1.00 0.00 N ATOM 54 CA PRO A 6 -4.025 -3.232 1.614 1.00 0.00 C ATOM 55 C PRO A 6 -3.443 -4.077 0.438 1.00 0.00 C ATOM 56 O PRO A 6 -2.232 -4.252 0.399 1.00 0.00 O ATOM 57 CB PRO A 6 -4.864 -4.061 2.574 1.00 0.00 C ATOM 58 CG PRO A 6 -5.734 -3.063 3.248 1.00 0.00 C ATOM 59 CD PRO A 6 -5.981 -1.943 2.261 1.00 0.00 C ATOM 0 HA PRO A 6 -3.094 -2.859 2.040 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.453 -4.810 2.044 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.240 -4.594 3.291 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.675 -3.519 3.556 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.255 -2.682 4.150 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.957 -2.041 1.785 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.962 -0.970 2.751 1.00 0.00 H new ATOM 67 N PRO A 7 -4.254 -4.603 -0.546 1.00 0.00 N ATOM 68 CA PRO A 7 -3.704 -5.404 -1.662 1.00 0.00 C ATOM 69 C PRO A 7 -2.658 -4.642 -2.491 1.00 0.00 C ATOM 70 O PRO A 7 -1.739 -5.238 -3.050 1.00 0.00 O ATOM 71 CB PRO A 7 -4.932 -5.732 -2.516 1.00 0.00 C ATOM 72 CG PRO A 7 -6.075 -5.626 -1.578 1.00 0.00 C ATOM 73 CD PRO A 7 -5.726 -4.504 -0.649 1.00 0.00 C ATOM 0 HA PRO A 7 -3.176 -6.284 -1.295 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.035 -5.035 -3.348 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.862 -6.732 -2.945 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.003 -5.420 -2.111 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.222 -6.557 -1.031 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.039 -3.539 -1.047 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.207 -4.620 0.322 1.00 0.00 H new ATOM 81 N CYS A 8 -2.785 -3.342 -2.558 1.00 0.00 N ATOM 82 CA CYS A 8 -1.834 -2.542 -3.289 1.00 0.00 C ATOM 83 C CYS A 8 -0.739 -2.070 -2.340 1.00 0.00 C ATOM 84 O CYS A 8 0.419 -2.035 -2.695 1.00 0.00 O ATOM 85 CB CYS A 8 -2.535 -1.366 -3.969 1.00 0.00 C ATOM 86 SG CYS A 8 -1.477 -0.321 -5.035 1.00 0.00 S ATOM 0 H CYS A 8 -3.537 -2.814 -2.116 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.376 -3.143 -4.074 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.355 -1.755 -4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.978 -0.735 -3.198 1.00 0.00 H new ATOM 91 N ARG A 9 -1.127 -1.780 -1.106 1.00 0.00 N ATOM 92 CA ARG A 9 -0.219 -1.333 -0.026 1.00 0.00 C ATOM 93 C ARG A 9 0.854 -2.363 0.210 1.00 0.00 C ATOM 94 O ARG A 9 1.998 -2.041 0.515 1.00 0.00 O ATOM 95 CB ARG A 9 -1.019 -1.212 1.241 1.00 0.00 C ATOM 96 CG ARG A 9 -0.276 -0.567 2.384 1.00 0.00 C ATOM 97 CD ARG A 9 -1.171 -0.363 3.595 1.00 0.00 C ATOM 98 NE ARG A 9 -1.680 -1.625 4.150 1.00 0.00 N ATOM 99 CZ ARG A 9 -2.672 -1.727 5.049 1.00 0.00 C ATOM 100 NH1 ARG A 9 -3.338 -0.650 5.440 1.00 0.00 N ATOM 101 NH2 ARG A 9 -3.007 -2.911 5.538 1.00 0.00 N ATOM 0 H ARG A 9 -2.100 -1.846 -0.808 1.00 0.00 H new ATOM 0 HA ARG A 9 0.235 -0.383 -0.309 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.919 -0.633 1.035 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.343 -2.206 1.549 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.575 -1.189 2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.124 0.394 2.061 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.614 0.169 4.366 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.013 0.271 3.316 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.246 -2.490 3.827 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.098 0.265 5.058 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.090 -0.736 6.123 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.511 -3.748 5.232 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.761 -2.986 6.221 1.00 0.00 H new ATOM 115 N ASN A 10 0.446 -3.590 0.089 1.00 0.00 N ATOM 116 CA ASN A 10 1.314 -4.766 0.220 1.00 0.00 C ATOM 117 C ASN A 10 2.495 -4.705 -0.745 1.00 0.00 C ATOM 118 O ASN A 10 3.585 -5.183 -0.447 1.00 0.00 O ATOM 119 CB ASN A 10 0.497 -6.046 -0.008 1.00 0.00 C ATOM 120 CG ASN A 10 1.313 -7.318 0.113 1.00 0.00 C ATOM 121 OD1 ASN A 10 1.879 -7.811 -0.871 1.00 0.00 O ATOM 122 ND2 ASN A 10 1.365 -7.865 1.297 1.00 0.00 N ATOM 0 H ASN A 10 -0.526 -3.829 -0.110 1.00 0.00 H new ATOM 0 HA ASN A 10 1.721 -4.775 1.231 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.320 -6.079 0.713 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.046 -6.007 -0.999 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.886 -8.731 1.436 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.884 -7.427 2.083 1.00 0.00 H new ATOM 129 N LYS A 11 2.281 -4.069 -1.860 1.00 0.00 N ATOM 130 CA LYS A 11 3.273 -3.922 -2.870 1.00 0.00 C ATOM 131 C LYS A 11 4.085 -2.661 -2.641 1.00 0.00 C ATOM 132 O LYS A 11 5.033 -2.389 -3.375 1.00 0.00 O ATOM 133 CB LYS A 11 2.590 -3.808 -4.224 1.00 0.00 C ATOM 134 CG LYS A 11 1.830 -5.048 -4.677 1.00 0.00 C ATOM 135 CD LYS A 11 1.114 -4.816 -6.009 1.00 0.00 C ATOM 136 CE LYS A 11 2.083 -4.426 -7.121 1.00 0.00 C ATOM 137 NZ LYS A 11 1.392 -4.204 -8.406 1.00 0.00 N ATOM 0 H LYS A 11 1.390 -3.630 -2.092 1.00 0.00 H new ATOM 0 HA LYS A 11 3.933 -4.789 -2.838 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.896 -2.968 -4.193 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.344 -3.570 -4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.523 -5.884 -4.777 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.102 -5.327 -3.916 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.580 -5.722 -6.295 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.368 -4.031 -5.887 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.616 -3.519 -6.835 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.830 -5.210 -7.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.087 -3.941 -9.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.904 -5.076 -8.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.697 -3.438 -8.299 1.00 0.00 H new ATOM 151 N HIS A 12 3.732 -1.887 -1.635 1.00 0.00 N ATOM 152 CA HIS A 12 4.371 -0.592 -1.445 1.00 0.00 C ATOM 153 C HIS A 12 4.748 -0.319 0.021 1.00 0.00 C ATOM 154 O HIS A 12 4.187 0.586 0.665 1.00 0.00 O ATOM 155 CB HIS A 12 3.468 0.537 -1.985 1.00 0.00 C ATOM 156 CG HIS A 12 3.160 0.449 -3.453 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.083 -0.071 -4.066 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 4.000 0.870 -4.461 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 2.244 0.019 -5.444 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 3.417 0.591 -5.630 1.00 0.00 N flip ATOM 0 H HIS A 12 3.019 -2.122 -0.945 1.00 0.00 H new ATOM 0 HA HIS A 12 5.303 -0.616 -2.011 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.530 0.530 -1.430 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.949 1.495 -1.786 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.272 -0.470 -3.593 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.962 1.343 -4.329 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.552 -0.311 -6.204 1.00 0.00 H new ATOM 168 N PRO A 13 5.715 -1.074 0.583 1.00 0.00 N ATOM 169 CA PRO A 13 6.154 -0.876 1.965 1.00 0.00 C ATOM 170 C PRO A 13 7.106 0.317 2.089 1.00 0.00 C ATOM 171 O PRO A 13 7.469 0.732 3.191 1.00 0.00 O ATOM 172 CB PRO A 13 6.870 -2.185 2.297 1.00 0.00 C ATOM 173 CG PRO A 13 7.413 -2.662 0.996 1.00 0.00 C ATOM 174 CD PRO A 13 6.450 -2.195 -0.064 1.00 0.00 C ATOM 0 HA PRO A 13 5.328 -0.654 2.641 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.667 -2.027 3.024 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.183 -2.913 2.730 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.410 -2.258 0.820 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.503 -3.748 0.988 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.974 -1.864 -0.961 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.773 -2.993 -0.367 1.00 0.00 H new ATOM 182 N ASP A 14 7.498 0.856 0.943 1.00 0.00 N ATOM 183 CA ASP A 14 8.387 2.017 0.866 1.00 0.00 C ATOM 184 C ASP A 14 7.740 3.239 1.501 1.00 0.00 C ATOM 185 O ASP A 14 8.374 3.975 2.259 1.00 0.00 O ATOM 186 CB ASP A 14 8.742 2.320 -0.595 1.00 0.00 C ATOM 187 CG ASP A 14 9.641 3.530 -0.763 1.00 0.00 C ATOM 188 OD1 ASP A 14 10.870 3.402 -0.615 1.00 0.00 O ATOM 189 OD2 ASP A 14 9.140 4.630 -1.072 1.00 0.00 O ATOM 0 H ASP A 14 7.209 0.501 0.032 1.00 0.00 H new ATOM 0 HA ASP A 14 9.298 1.781 1.415 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.234 1.449 -1.029 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.822 2.480 -1.158 1.00 0.00 H new ATOM 194 N LEU A 15 6.478 3.443 1.207 1.00 0.00 N ATOM 195 CA LEU A 15 5.768 4.570 1.735 1.00 0.00 C ATOM 196 C LEU A 15 4.695 4.154 2.730 1.00 0.00 C ATOM 197 O LEU A 15 4.513 4.805 3.758 1.00 0.00 O ATOM 198 CB LEU A 15 5.196 5.522 0.646 1.00 0.00 C ATOM 199 CG LEU A 15 4.156 4.970 -0.353 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.462 6.121 -1.054 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.807 4.079 -1.404 1.00 0.00 C ATOM 0 H LEU A 15 5.925 2.837 0.602 1.00 0.00 H new ATOM 0 HA LEU A 15 6.517 5.151 2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.744 6.373 1.156 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.037 5.906 0.068 1.00 0.00 H new ATOM 0 HG LEU A 15 3.438 4.375 0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.729 5.729 -1.759 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.959 6.746 -0.316 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.199 6.717 -1.592 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.045 3.709 -2.090 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.547 4.654 -1.960 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.295 3.236 -0.915 1.00 0.00 H new ATOM 213 N CYS A 16 3.996 3.080 2.455 1.00 0.00 N ATOM 214 CA CYS A 16 2.980 2.631 3.330 1.00 0.00 C ATOM 215 C CYS A 16 3.483 1.436 4.139 1.00 0.00 C ATOM 216 O CYS A 16 3.845 1.574 5.309 1.00 0.00 O ATOM 217 CB CYS A 16 1.770 2.268 2.517 1.00 0.00 C ATOM 218 SG CYS A 16 1.199 3.571 1.390 1.00 0.00 S ATOM 0 H CYS A 16 4.126 2.507 1.621 1.00 0.00 H new ATOM 0 HA CYS A 16 2.710 3.419 4.033 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.995 1.375 1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.957 2.010 3.195 1.00 0.00 H new HETATM 223 N NH2 A 17 3.520 0.268 3.527 1.00 0.00 N TER 226 NH2 A 17