USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 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= -2.75 K(o=-2.7,f=-4.6) USER MOD Set 1.2: A 13 SER OG : rot -52:sc= 0.0931 USER MOD Single : A 1 GLY N :NH3+ -177:sc= -0.0426 (180deg=-0.0532) USER MOD Single : A 4 SER OG : rot -37:sc= 0.151 USER MOD Single : A 5 ASN : amide:sc= -0.607 X(o=-0.61,f=-0.9) USER MOD Single : A 12 HIS : no HD1:sc= -5.67! C(o=-5.7!,f=-10!) USER MOD Single : A 14 ASN : amide:sc= -0.0424 K(o=-0.042,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.101 6.319 1.888 1.00 0.00 N ATOM 2 CA GLY A 1 -5.257 5.878 0.752 1.00 0.00 C ATOM 3 C GLY A 1 -4.623 4.561 1.050 1.00 0.00 C ATOM 4 O GLY A 1 -5.032 3.868 1.960 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.574 7.212 1.643 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.817 5.592 2.091 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.505 6.462 2.728 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.864 5.800 -0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.486 6.623 0.554 1.00 0.00 H new ATOM 10 N CYS A 2 -3.623 4.234 0.271 1.00 0.00 N ATOM 11 CA CYS A 2 -2.870 2.951 0.427 1.00 0.00 C ATOM 12 C CYS A 2 -2.375 2.731 1.855 1.00 0.00 C ATOM 13 O CYS A 2 -2.342 1.640 2.390 1.00 0.00 O ATOM 14 CB CYS A 2 -1.681 2.972 -0.503 1.00 0.00 C ATOM 15 SG CYS A 2 -0.841 1.394 -0.781 1.00 0.00 S ATOM 0 H CYS A 2 -3.287 4.823 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.552 2.135 0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.010 3.357 -1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.953 3.681 -0.109 1.00 0.00 H new ATOM 20 N CYS A 3 -1.980 3.823 2.430 1.00 0.00 N ATOM 21 CA CYS A 3 -1.477 3.785 3.815 1.00 0.00 C ATOM 22 C CYS A 3 -2.598 3.619 4.827 1.00 0.00 C ATOM 23 O CYS A 3 -2.392 3.063 5.887 1.00 0.00 O ATOM 24 CB CYS A 3 -0.689 5.095 4.088 1.00 0.00 C ATOM 25 SG CYS A 3 -0.969 6.069 5.595 1.00 0.00 S ATOM 0 H CYS A 3 -1.985 4.745 1.995 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.825 2.918 3.926 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.370 4.839 4.068 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.873 5.758 3.243 1.00 0.00 H new ATOM 30 N SER A 4 -3.764 4.073 4.456 1.00 0.00 N ATOM 31 CA SER A 4 -4.924 3.985 5.362 1.00 0.00 C ATOM 32 C SER A 4 -5.749 2.752 5.012 1.00 0.00 C ATOM 33 O SER A 4 -6.743 2.438 5.637 1.00 0.00 O ATOM 34 CB SER A 4 -5.760 5.267 5.210 1.00 0.00 C ATOM 35 OG SER A 4 -6.570 5.293 6.376 1.00 0.00 O ATOM 0 H SER A 4 -3.956 4.504 3.552 1.00 0.00 H new ATOM 0 HA SER A 4 -4.597 3.892 6.398 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.126 6.151 5.146 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.366 5.243 4.304 1.00 0.00 H new ATOM 0 HG SER A 4 -6.849 4.381 6.601 1.00 0.00 H new ATOM 41 N ASN A 5 -5.266 2.101 3.992 1.00 0.00 N ATOM 42 CA ASN A 5 -5.886 0.861 3.459 1.00 0.00 C ATOM 43 C ASN A 5 -5.433 -0.263 4.377 1.00 0.00 C ATOM 44 O ASN A 5 -4.604 -0.041 5.230 1.00 0.00 O ATOM 45 CB ASN A 5 -5.378 0.685 2.052 1.00 0.00 C ATOM 46 CG ASN A 5 -6.261 1.327 0.987 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.052 2.217 1.229 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.133 0.874 -0.228 1.00 0.00 N ATOM 0 H ASN A 5 -4.430 2.393 3.486 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.975 0.883 3.429 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.377 1.110 1.983 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.288 -0.380 1.840 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.698 1.267 -0.981 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.468 0.127 -0.426 1.00 0.00 H new ATOM 55 N PRO A 6 -5.989 -1.431 4.229 1.00 0.00 N ATOM 56 CA PRO A 6 -5.565 -2.601 4.994 1.00 0.00 C ATOM 57 C PRO A 6 -4.436 -3.340 4.334 1.00 0.00 C ATOM 58 O PRO A 6 -3.354 -3.449 4.868 1.00 0.00 O ATOM 59 CB PRO A 6 -6.750 -3.460 5.134 1.00 0.00 C ATOM 60 CG PRO A 6 -7.596 -3.075 3.953 1.00 0.00 C ATOM 61 CD PRO A 6 -7.108 -1.745 3.350 1.00 0.00 C ATOM 0 HA PRO A 6 -5.179 -2.293 5.966 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.486 -4.517 5.112 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.268 -3.280 6.076 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.555 -3.860 3.198 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.638 -2.981 4.260 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.797 -1.853 2.311 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.879 -0.975 3.374 1.00 0.00 H new ATOM 69 N VAL A 7 -4.779 -3.811 3.169 1.00 0.00 N ATOM 70 CA VAL A 7 -3.839 -4.585 2.329 1.00 0.00 C ATOM 71 C VAL A 7 -2.704 -3.751 1.814 1.00 0.00 C ATOM 72 O VAL A 7 -1.561 -4.158 1.807 1.00 0.00 O ATOM 73 CB VAL A 7 -4.583 -5.175 1.130 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.640 -6.057 0.272 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.698 -6.015 1.681 1.00 0.00 C ATOM 0 H VAL A 7 -5.703 -3.684 2.756 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.426 -5.370 2.962 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.960 -4.378 0.489 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.193 -6.465 -0.574 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.810 -5.453 -0.094 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.253 -6.875 0.880 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.260 -6.459 0.859 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.283 -6.806 2.306 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.362 -5.391 2.279 1.00 0.00 H new ATOM 85 N CYS A 8 -3.096 -2.587 1.397 1.00 0.00 N ATOM 86 CA CYS A 8 -2.116 -1.633 0.849 1.00 0.00 C ATOM 87 C CYS A 8 -1.266 -1.103 1.999 1.00 0.00 C ATOM 88 O CYS A 8 -0.181 -0.608 1.770 1.00 0.00 O ATOM 89 CB CYS A 8 -2.923 -0.571 0.164 1.00 0.00 C ATOM 90 SG CYS A 8 -2.297 0.131 -1.384 1.00 0.00 S ATOM 0 H CYS A 8 -4.061 -2.257 1.414 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.423 -2.071 0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.912 -0.984 -0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.057 0.249 0.869 1.00 0.00 H new ATOM 95 N HIS A 9 -1.788 -1.219 3.199 1.00 0.00 N ATOM 96 CA HIS A 9 -1.013 -0.732 4.386 1.00 0.00 C ATOM 97 C HIS A 9 -0.162 -1.890 4.892 1.00 0.00 C ATOM 98 O HIS A 9 0.864 -1.698 5.509 1.00 0.00 O ATOM 99 CB HIS A 9 -1.985 -0.315 5.425 1.00 0.00 C ATOM 100 CG HIS A 9 -1.342 -0.004 6.785 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.118 0.361 6.983 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.895 -0.044 8.053 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.085 0.534 8.251 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.994 0.293 8.953 1.00 0.00 N ATOM 0 H HIS A 9 -2.702 -1.623 3.406 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.369 0.111 4.133 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.520 0.568 5.076 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.725 -1.105 5.555 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.918 -0.313 8.273 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.029 0.840 8.677 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.110 0.353 9.965 1.00 0.00 H new ATOM 112 N LEU A 10 -0.636 -3.071 4.603 1.00 0.00 N ATOM 113 CA LEU A 10 0.032 -4.320 4.999 1.00 0.00 C ATOM 114 C LEU A 10 1.338 -4.281 4.228 1.00 0.00 C ATOM 115 O LEU A 10 2.415 -4.411 4.777 1.00 0.00 O ATOM 116 CB LEU A 10 -0.894 -5.432 4.571 1.00 0.00 C ATOM 117 CG LEU A 10 -0.960 -6.534 5.617 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.446 -7.117 5.872 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.597 -5.986 6.922 1.00 0.00 C ATOM 0 H LEU A 10 -1.502 -3.215 4.083 1.00 0.00 H new ATOM 0 HA LEU A 10 0.239 -4.458 6.060 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.893 -5.030 4.400 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.552 -5.848 3.623 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.590 -7.344 5.249 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.383 -7.905 6.623 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.842 -7.531 4.945 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.108 -6.328 6.229 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.641 -6.781 7.667 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.993 -5.163 7.304 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.605 -5.629 6.713 1.00 0.00 H new ATOM 131 N GLU A 11 1.151 -4.093 2.948 1.00 0.00 N ATOM 132 CA GLU A 11 2.284 -4.012 2.015 1.00 0.00 C ATOM 133 C GLU A 11 3.115 -2.750 2.337 1.00 0.00 C ATOM 134 O GLU A 11 4.323 -2.815 2.444 1.00 0.00 O ATOM 135 CB GLU A 11 1.717 -3.951 0.594 1.00 0.00 C ATOM 136 CG GLU A 11 0.992 -5.267 0.255 1.00 0.00 C ATOM 137 CD GLU A 11 0.189 -5.068 -1.043 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.853 -4.437 -0.947 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.659 -5.555 -2.057 1.00 0.00 O ATOM 0 H GLU A 11 0.234 -3.991 2.512 1.00 0.00 H new ATOM 0 HA GLU A 11 2.937 -4.880 2.107 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.026 -3.113 0.506 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.522 -3.776 -0.120 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.713 -6.075 0.133 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.328 -5.553 1.070 1.00 0.00 H new ATOM 146 N HIS A 12 2.420 -1.644 2.481 1.00 0.00 N ATOM 147 CA HIS A 12 3.054 -0.334 2.790 1.00 0.00 C ATOM 148 C HIS A 12 2.812 0.132 4.240 1.00 0.00 C ATOM 149 O HIS A 12 2.166 1.125 4.513 1.00 0.00 O ATOM 150 CB HIS A 12 2.509 0.699 1.781 1.00 0.00 C ATOM 151 CG HIS A 12 2.304 0.222 0.332 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.265 -0.995 -0.092 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.123 0.974 -0.817 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.077 -1.019 -1.371 1.00 0.00 C ATOM 155 NE2 HIS A 12 1.983 0.189 -1.866 1.00 0.00 N ATOM 0 H HIS A 12 1.405 -1.602 2.392 1.00 0.00 H new ATOM 0 HA HIS A 12 4.135 -0.439 2.699 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.553 1.066 2.155 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.192 1.549 1.764 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.100 2.053 -0.849 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.006 -1.923 -1.958 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.836 0.460 -2.838 1.00 0.00 H new ATOM 163 N SER A 13 3.360 -0.651 5.132 1.00 0.00 N ATOM 164 CA SER A 13 3.279 -0.412 6.598 1.00 0.00 C ATOM 165 C SER A 13 4.523 0.406 6.969 1.00 0.00 C ATOM 166 O SER A 13 4.914 0.508 8.115 1.00 0.00 O ATOM 167 CB SER A 13 3.278 -1.764 7.330 1.00 0.00 C ATOM 168 OG SER A 13 2.762 -1.457 8.617 1.00 0.00 O ATOM 0 H SER A 13 3.887 -1.489 4.885 1.00 0.00 H new ATOM 0 HA SER A 13 2.371 0.121 6.879 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.656 -2.496 6.815 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.281 -2.185 7.392 1.00 0.00 H new ATOM 0 HG SER A 13 3.268 -0.712 9.003 1.00 0.00 H new ATOM 174 N ASN A 14 5.094 0.960 5.936 1.00 0.00 N ATOM 175 CA ASN A 14 6.318 1.780 6.009 1.00 0.00 C ATOM 176 C ASN A 14 5.844 3.201 6.168 1.00 0.00 C ATOM 177 O ASN A 14 6.042 3.867 7.165 1.00 0.00 O ATOM 178 CB ASN A 14 7.043 1.446 4.703 1.00 0.00 C ATOM 179 CG ASN A 14 8.135 2.477 4.398 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.914 3.446 3.700 1.00 0.00 O ATOM 181 ND2 ASN A 14 9.326 2.305 4.903 1.00 0.00 N ATOM 0 H ASN A 14 4.729 0.865 4.988 1.00 0.00 H new ATOM 0 HA ASN A 14 7.011 1.605 6.832 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.486 0.453 4.773 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.326 1.418 3.883 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.064 2.982 4.711 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.519 1.493 5.490 1.00 0.00 H new ATOM 188 N LEU A 15 5.209 3.571 5.092 1.00 0.00 N ATOM 189 CA LEU A 15 4.609 4.906 4.919 1.00 0.00 C ATOM 190 C LEU A 15 3.686 5.180 6.096 1.00 0.00 C ATOM 191 O LEU A 15 3.800 6.187 6.768 1.00 0.00 O ATOM 192 CB LEU A 15 3.786 4.963 3.611 1.00 0.00 C ATOM 193 CG LEU A 15 3.524 3.637 2.943 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.212 3.752 2.101 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.751 3.236 2.056 1.00 0.00 C ATOM 0 H LEU A 15 5.080 2.960 4.286 1.00 0.00 H new ATOM 0 HA LEU A 15 5.402 5.652 4.870 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.828 5.435 3.827 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.307 5.608 2.904 1.00 0.00 H new ATOM 0 HG LEU A 15 3.391 2.852 3.688 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.009 2.800 1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.380 4.007 2.757 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.331 4.530 1.347 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.555 2.277 1.576 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.913 3.997 1.293 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.640 3.154 2.681 1.00 0.00 H new ATOM 207 N CYS A 16 2.796 4.241 6.286 1.00 0.00 N ATOM 208 CA CYS A 16 1.812 4.321 7.370 1.00 0.00 C ATOM 209 C CYS A 16 2.272 3.523 8.591 1.00 0.00 C ATOM 210 O CYS A 16 1.987 3.856 9.724 1.00 0.00 O ATOM 211 CB CYS A 16 0.522 3.795 6.805 1.00 0.00 C ATOM 212 SG CYS A 16 -0.958 4.772 7.146 1.00 0.00 S ATOM 0 H CYS A 16 2.720 3.403 5.709 1.00 0.00 H new ATOM 0 HA CYS A 16 1.686 5.345 7.720 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.632 3.707 5.724 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.364 2.788 7.192 1.00 0.00 H new HETATM 217 N NH2 A 17 2.992 2.458 8.387 1.00 0.00 N TER 220 NH2 A 17