USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 103 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 Set 1.1: A 9 HIS : no HD1:sc= -2.77 K(o=-2.7,f=-4.6) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.0949 USER MOD Single : A 1 GLY N :NH3+ -177:sc= -0.0388 (180deg=-0.048) USER MOD Single : A 4 SER OG : rot -45:sc= 0.147 USER MOD Single : A 5 ASN : amide:sc= -0.61 X(o=-0.61,f=-0.9) USER MOD Single : A 12 HIS : no HD1:sc= -5.64! C(o=-5.6!,f=-10!) USER MOD Single : A 14 ASN :FLIP amide:sc= 0 F(o=-2.3!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.099 6.319 1.890 1.00 0.00 N ATOM 2 CA GLY A 1 -5.257 5.879 0.754 1.00 0.00 C ATOM 3 C GLY A 1 -4.622 4.562 1.053 1.00 0.00 C ATOM 4 O GLY A 1 -5.030 3.869 1.962 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.573 7.212 1.645 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.814 5.592 2.094 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.502 6.463 2.729 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.865 5.800 -0.147 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.487 6.624 0.555 1.00 0.00 H new ATOM 10 N CYS A 2 -3.622 4.235 0.273 1.00 0.00 N ATOM 11 CA CYS A 2 -2.868 2.953 0.428 1.00 0.00 C ATOM 12 C CYS A 2 -2.374 2.732 1.857 1.00 0.00 C ATOM 13 O CYS A 2 -2.340 1.642 2.392 1.00 0.00 O ATOM 14 CB CYS A 2 -1.679 2.975 -0.500 1.00 0.00 C ATOM 15 SG CYS A 2 -0.838 1.397 -0.777 1.00 0.00 S ATOM 0 H CYS A 2 -3.287 4.824 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.549 2.137 0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.007 3.360 -1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.951 3.684 -0.105 1.00 0.00 H new ATOM 20 N CYS A 3 -1.980 3.824 2.434 1.00 0.00 N ATOM 21 CA CYS A 3 -1.477 3.786 3.819 1.00 0.00 C ATOM 22 C CYS A 3 -2.598 3.618 4.829 1.00 0.00 C ATOM 23 O CYS A 3 -2.391 3.061 5.890 1.00 0.00 O ATOM 24 CB CYS A 3 -0.691 5.096 4.092 1.00 0.00 C ATOM 25 SG CYS A 3 -0.970 6.069 5.600 1.00 0.00 S ATOM 0 H CYS A 3 -1.986 4.747 1.999 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.824 2.921 3.931 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.369 4.841 4.070 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.876 5.759 3.247 1.00 0.00 H new ATOM 30 N SER A 4 -3.764 4.071 4.460 1.00 0.00 N ATOM 31 CA SER A 4 -4.924 3.983 5.366 1.00 0.00 C ATOM 32 C SER A 4 -5.749 2.749 5.013 1.00 0.00 C ATOM 33 O SER A 4 -6.744 2.435 5.636 1.00 0.00 O ATOM 34 CB SER A 4 -5.760 5.264 5.216 1.00 0.00 C ATOM 35 OG SER A 4 -6.572 5.286 6.381 1.00 0.00 O ATOM 0 H SER A 4 -3.956 4.502 3.556 1.00 0.00 H new ATOM 0 HA SER A 4 -4.597 3.890 6.402 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.126 6.149 5.155 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.364 5.242 4.309 1.00 0.00 H new ATOM 0 HG SER A 4 -6.955 4.396 6.530 1.00 0.00 H new ATOM 41 N ASN A 5 -5.264 2.099 3.993 1.00 0.00 N ATOM 42 CA ASN A 5 -5.885 0.861 3.458 1.00 0.00 C ATOM 43 C ASN A 5 -5.434 -0.265 4.375 1.00 0.00 C ATOM 44 O ASN A 5 -4.606 -0.044 5.228 1.00 0.00 O ATOM 45 CB ASN A 5 -5.376 0.686 2.051 1.00 0.00 C ATOM 46 CG ASN A 5 -6.257 1.330 0.985 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.049 2.221 1.228 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.129 0.879 -0.230 1.00 0.00 N ATOM 0 H ASN A 5 -4.426 2.391 3.489 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.974 0.885 3.428 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.374 1.110 1.983 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.287 -0.379 1.838 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.694 1.273 -0.982 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.464 0.132 -0.429 1.00 0.00 H new ATOM 55 N PRO A 6 -5.990 -1.433 4.225 1.00 0.00 N ATOM 56 CA PRO A 6 -5.567 -2.603 4.989 1.00 0.00 C ATOM 57 C PRO A 6 -4.438 -3.341 4.329 1.00 0.00 C ATOM 58 O PRO A 6 -3.356 -3.450 4.865 1.00 0.00 O ATOM 59 CB PRO A 6 -6.752 -3.462 5.126 1.00 0.00 C ATOM 60 CG PRO A 6 -7.598 -3.075 3.946 1.00 0.00 C ATOM 61 CD PRO A 6 -7.108 -1.745 3.344 1.00 0.00 C ATOM 0 HA PRO A 6 -5.182 -2.296 5.962 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.487 -4.519 5.102 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.271 -3.285 6.068 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.559 -3.859 3.190 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.639 -2.980 4.253 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.796 -1.853 2.305 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.878 -0.974 3.367 1.00 0.00 H new ATOM 69 N VAL A 7 -4.780 -3.811 3.164 1.00 0.00 N ATOM 70 CA VAL A 7 -3.839 -4.585 2.325 1.00 0.00 C ATOM 71 C VAL A 7 -2.704 -3.752 1.811 1.00 0.00 C ATOM 72 O VAL A 7 -1.560 -4.157 1.805 1.00 0.00 O ATOM 73 CB VAL A 7 -4.582 -5.174 1.125 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.640 -6.055 0.267 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.698 -6.014 1.674 1.00 0.00 C ATOM 0 H VAL A 7 -5.703 -3.684 2.750 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.427 -5.370 2.959 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.958 -4.376 0.485 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.193 -6.462 -0.580 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.810 -5.451 -0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.254 -6.873 0.875 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.259 -6.457 0.851 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.284 -6.806 2.299 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.363 -5.390 2.272 1.00 0.00 H new ATOM 85 N CYS A 8 -3.094 -2.587 1.395 1.00 0.00 N ATOM 86 CA CYS A 8 -2.113 -1.632 0.848 1.00 0.00 C ATOM 87 C CYS A 8 -1.265 -1.103 1.998 1.00 0.00 C ATOM 88 O CYS A 8 -0.180 -0.608 1.771 1.00 0.00 O ATOM 89 CB CYS A 8 -2.920 -0.569 0.163 1.00 0.00 C ATOM 90 SG CYS A 8 -2.292 0.135 -1.383 1.00 0.00 S ATOM 0 H CYS A 8 -4.059 -2.256 1.412 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.419 -2.070 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.908 -0.982 -0.039 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.055 0.250 0.869 1.00 0.00 H new ATOM 95 N HIS A 9 -1.787 -1.220 3.198 1.00 0.00 N ATOM 96 CA HIS A 9 -1.015 -0.733 4.385 1.00 0.00 C ATOM 97 C HIS A 9 -0.163 -1.892 4.893 1.00 0.00 C ATOM 98 O HIS A 9 0.864 -1.699 5.508 1.00 0.00 O ATOM 99 CB HIS A 9 -1.985 -0.316 5.425 1.00 0.00 C ATOM 100 CG HIS A 9 -1.343 -0.004 6.784 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.119 0.361 6.982 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.895 -0.044 8.052 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.085 0.534 8.249 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.993 0.293 8.953 1.00 0.00 N ATOM 0 H HIS A 9 -2.700 -1.625 3.404 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.373 0.110 4.131 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.520 0.567 5.076 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.724 -1.106 5.556 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.918 -0.313 8.272 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.030 0.840 8.674 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.108 0.352 9.965 1.00 0.00 H new ATOM 112 N LEU A 10 -0.639 -3.072 4.604 1.00 0.00 N ATOM 113 CA LEU A 10 0.029 -4.321 5.000 1.00 0.00 C ATOM 114 C LEU A 10 1.335 -4.283 4.230 1.00 0.00 C ATOM 115 O LEU A 10 2.413 -4.413 4.779 1.00 0.00 O ATOM 116 CB LEU A 10 -0.896 -5.433 4.572 1.00 0.00 C ATOM 117 CG LEU A 10 -0.963 -6.534 5.619 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.442 -7.118 5.873 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.599 -5.985 6.925 1.00 0.00 C ATOM 0 H LEU A 10 -1.505 -3.215 4.085 1.00 0.00 H new ATOM 0 HA LEU A 10 0.235 -4.458 6.061 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.895 -5.031 4.400 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.552 -5.850 3.625 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.594 -7.343 5.252 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.379 -7.905 6.625 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.837 -7.533 4.946 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.105 -6.329 6.229 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.644 -6.779 7.670 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.994 -5.163 7.307 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.607 -5.627 6.716 1.00 0.00 H new ATOM 131 N GLU A 11 1.150 -4.094 2.950 1.00 0.00 N ATOM 132 CA GLU A 11 2.283 -4.014 2.018 1.00 0.00 C ATOM 133 C GLU A 11 3.113 -2.753 2.340 1.00 0.00 C ATOM 134 O GLU A 11 4.323 -2.818 2.447 1.00 0.00 O ATOM 135 CB GLU A 11 1.719 -3.954 0.597 1.00 0.00 C ATOM 136 CG GLU A 11 0.992 -5.269 0.258 1.00 0.00 C ATOM 137 CD GLU A 11 0.190 -5.072 -1.040 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.848 -4.436 -0.948 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.659 -5.564 -2.054 1.00 0.00 O ATOM 0 H GLU A 11 0.234 -3.991 2.514 1.00 0.00 H new ATOM 0 HA GLU A 11 2.935 -4.882 2.111 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.029 -3.115 0.507 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.526 -3.782 -0.115 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.712 -6.078 0.137 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.327 -5.553 1.073 1.00 0.00 H new ATOM 146 N HIS A 12 2.420 -1.645 2.483 1.00 0.00 N ATOM 147 CA HIS A 12 3.054 -0.336 2.791 1.00 0.00 C ATOM 148 C HIS A 12 2.812 0.132 4.239 1.00 0.00 C ATOM 149 O HIS A 12 2.167 1.128 4.512 1.00 0.00 O ATOM 150 CB HIS A 12 2.512 0.697 1.782 1.00 0.00 C ATOM 151 CG HIS A 12 2.309 0.218 0.332 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.271 -0.999 -0.090 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.127 0.970 -0.817 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.083 -1.024 -1.370 1.00 0.00 C ATOM 155 NE2 HIS A 12 1.989 0.183 -1.866 1.00 0.00 N ATOM 0 H HIS A 12 1.405 -1.602 2.394 1.00 0.00 H new ATOM 0 HA HIS A 12 4.135 -0.444 2.700 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.556 1.065 2.154 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.196 1.546 1.766 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.102 2.049 -0.849 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.012 -1.929 -1.956 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.843 0.453 -2.839 1.00 0.00 H new ATOM 163 N SER A 13 3.359 -0.648 5.134 1.00 0.00 N ATOM 164 CA SER A 13 3.277 -0.408 6.599 1.00 0.00 C ATOM 165 C SER A 13 4.522 0.409 6.969 1.00 0.00 C ATOM 166 O SER A 13 4.911 0.514 8.116 1.00 0.00 O ATOM 167 CB SER A 13 3.275 -1.758 7.333 1.00 0.00 C ATOM 168 OG SER A 13 2.760 -1.450 8.621 1.00 0.00 O ATOM 0 H SER A 13 3.887 -1.486 4.890 1.00 0.00 H new ATOM 0 HA SER A 13 2.368 0.125 6.879 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.652 -2.490 6.819 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.278 -2.180 7.395 1.00 0.00 H new ATOM 0 HG SER A 13 3.256 -0.695 9.000 1.00 0.00 H new ATOM 174 N ASN A 14 5.094 0.962 5.936 1.00 0.00 N ATOM 175 CA ASN A 14 6.319 1.780 6.010 1.00 0.00 C ATOM 176 C ASN A 14 5.845 3.202 6.164 1.00 0.00 C ATOM 177 O ASN A 14 6.046 3.871 7.160 1.00 0.00 O ATOM 178 CB ASN A 14 7.047 1.443 4.706 1.00 0.00 C ATOM 179 CG ASN A 14 8.179 2.440 4.428 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.891 3.572 3.847 1.00 0.00 O flip ATOM 181 ND2 ASN A 14 9.329 2.198 4.736 1.00 0.00 N flip ATOM 0 H ASN A 14 4.730 0.867 4.988 1.00 0.00 H new ATOM 0 HA ASN A 14 7.010 1.606 6.835 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.454 0.434 4.764 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.338 1.453 3.878 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.560 1.315 5.191 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.063 2.878 4.540 1.00 0.00 H new ATOM 188 N LEU A 15 5.207 3.569 5.089 1.00 0.00 N ATOM 189 CA LEU A 15 4.608 4.904 4.916 1.00 0.00 C ATOM 190 C LEU A 15 3.686 5.180 6.093 1.00 0.00 C ATOM 191 O LEU A 15 3.801 6.186 6.765 1.00 0.00 O ATOM 192 CB LEU A 15 3.783 4.962 3.608 1.00 0.00 C ATOM 193 CG LEU A 15 3.520 3.636 2.937 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.199 3.750 2.109 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.740 3.244 2.033 1.00 0.00 C ATOM 0 H LEU A 15 5.075 2.956 4.285 1.00 0.00 H new ATOM 0 HA LEU A 15 5.402 5.649 4.866 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.825 5.434 3.826 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.303 5.608 2.901 1.00 0.00 H new ATOM 0 HG LEU A 15 3.400 2.848 3.680 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.995 2.799 1.617 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.373 3.999 2.775 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.307 4.531 1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.543 2.286 1.552 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.889 4.009 1.271 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.637 3.164 2.647 1.00 0.00 H new ATOM 207 N CYS A 16 2.796 4.241 6.284 1.00 0.00 N ATOM 208 CA CYS A 16 1.813 4.322 7.368 1.00 0.00 C ATOM 209 C CYS A 16 2.275 3.528 8.591 1.00 0.00 C ATOM 210 O CYS A 16 1.992 3.863 9.725 1.00 0.00 O ATOM 211 CB CYS A 16 0.523 3.795 6.806 1.00 0.00 C ATOM 212 SG CYS A 16 -0.957 4.771 7.150 1.00 0.00 S ATOM 0 H CYS A 16 2.720 3.403 5.708 1.00 0.00 H new ATOM 0 HA CYS A 16 1.686 5.347 7.716 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.631 3.707 5.725 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.367 2.788 7.194 1.00 0.00 H new HETATM 217 N NH2 A 17 2.993 2.461 8.390 1.00 0.00 N TER 220 NH2 A 17