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= -2.77 K(o=-2.7,f=-4.7) USER MOD Set 1.2: A 13 SER OG : rot -52:sc= 0.0937 USER MOD Single : A 1 GLY N :NH3+ -177:sc= -0.0444 (180deg=-0.0548) USER MOD Single : A 4 SER OG : rot -45:sc= 0.148 USER MOD Single : A 5 ASN : amide:sc= -0.597 X(o=-0.6,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= -0.0335 K(o=-0.033,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.102 6.321 1.886 1.00 0.00 N ATOM 2 CA GLY A 1 -5.261 5.879 0.751 1.00 0.00 C ATOM 3 C GLY A 1 -4.625 4.563 1.049 1.00 0.00 C ATOM 4 O GLY A 1 -5.035 3.870 1.959 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.576 7.213 1.640 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.817 5.594 2.092 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.505 6.466 2.725 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.869 5.799 -0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.491 6.624 0.550 1.00 0.00 H new ATOM 10 N CYS A 2 -3.626 4.235 0.269 1.00 0.00 N ATOM 11 CA CYS A 2 -2.872 2.951 0.425 1.00 0.00 C ATOM 12 C CYS A 2 -2.377 2.732 1.854 1.00 0.00 C ATOM 13 O CYS A 2 -2.346 1.642 2.390 1.00 0.00 O ATOM 14 CB CYS A 2 -1.683 2.972 -0.504 1.00 0.00 C ATOM 15 SG CYS A 2 -0.842 1.395 -0.781 1.00 0.00 S ATOM 0 H CYS A 2 -3.291 4.823 -0.494 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.553 2.135 0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.012 3.357 -1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.955 3.681 -0.110 1.00 0.00 H new ATOM 20 N CYS A 3 -1.981 3.823 2.429 1.00 0.00 N ATOM 21 CA CYS A 3 -1.478 3.786 3.814 1.00 0.00 C ATOM 22 C CYS A 3 -2.598 3.619 4.825 1.00 0.00 C ATOM 23 O CYS A 3 -2.391 3.063 5.886 1.00 0.00 O ATOM 24 CB CYS A 3 -0.690 5.095 4.087 1.00 0.00 C ATOM 25 SG CYS A 3 -0.968 6.069 5.594 1.00 0.00 S ATOM 0 H CYS A 3 -1.985 4.745 1.993 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.826 2.920 3.926 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.369 4.838 4.066 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.874 5.758 3.242 1.00 0.00 H new ATOM 30 N SER A 4 -3.764 4.072 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 2.751 5.011 1.00 0.00 C ATOM 33 O SER A 4 -6.743 2.436 5.636 1.00 0.00 O ATOM 34 CB SER A 4 -5.761 5.267 5.208 1.00 0.00 C ATOM 35 OG SER A 4 -6.575 5.289 6.373 1.00 0.00 O ATOM 0 H SER A 4 -3.956 4.503 3.552 1.00 0.00 H new ATOM 0 HA SER A 4 -4.597 3.894 6.398 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.128 6.152 5.147 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.364 5.243 4.300 1.00 0.00 H new ATOM 0 HG SER A 4 -6.956 4.399 6.522 1.00 0.00 H new ATOM 41 N ASN A 5 -5.265 2.100 3.991 1.00 0.00 N ATOM 42 CA ASN A 5 -5.887 0.860 3.460 1.00 0.00 C ATOM 43 C ASN A 5 -5.433 -0.264 4.377 1.00 0.00 C ATOM 44 O ASN A 5 -4.604 -0.041 5.229 1.00 0.00 O ATOM 45 CB ASN A 5 -5.380 0.683 2.052 1.00 0.00 C ATOM 46 CG ASN A 5 -6.263 1.325 0.987 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.051 2.218 1.229 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.140 0.868 -0.227 1.00 0.00 N ATOM 0 H ASN A 5 -4.429 2.392 3.485 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.976 0.883 3.433 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.378 1.107 1.982 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.291 -0.383 1.841 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.706 1.260 -0.979 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.477 0.118 -0.425 1.00 0.00 H new ATOM 55 N PRO A 6 -5.989 -1.432 4.230 1.00 0.00 N ATOM 56 CA PRO A 6 -5.564 -2.601 4.996 1.00 0.00 C ATOM 57 C PRO A 6 -4.435 -3.341 4.334 1.00 0.00 C ATOM 58 O PRO A 6 -3.353 -3.448 4.868 1.00 0.00 O ATOM 59 CB PRO A 6 -6.749 -3.461 5.135 1.00 0.00 C ATOM 60 CG PRO A 6 -7.596 -3.077 3.955 1.00 0.00 C ATOM 61 CD PRO A 6 -7.108 -1.747 3.351 1.00 0.00 C ATOM 0 HA PRO A 6 -5.178 -2.292 5.967 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.484 -4.518 5.113 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.267 -3.282 6.077 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.556 -3.862 3.200 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.637 -2.983 4.263 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.797 -1.856 2.312 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.879 -0.977 3.374 1.00 0.00 H new ATOM 69 N VAL A 7 -4.779 -3.811 3.170 1.00 0.00 N ATOM 70 CA VAL A 7 -3.839 -4.586 2.330 1.00 0.00 C ATOM 71 C VAL A 7 -2.704 -3.752 1.815 1.00 0.00 C ATOM 72 O VAL A 7 -1.561 -4.158 1.808 1.00 0.00 O ATOM 73 CB VAL A 7 -4.583 -5.177 1.133 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.641 -6.058 0.273 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.697 -6.016 1.683 1.00 0.00 C ATOM 0 H VAL A 7 -5.703 -3.684 2.757 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.425 -5.371 2.963 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.961 -4.380 0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.195 -6.466 -0.572 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.812 -5.453 -0.095 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.252 -6.875 0.880 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.258 -6.460 0.861 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.282 -6.807 2.308 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.362 -5.392 2.280 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 1.769 1.00 0.00 O ATOM 89 CB CYS A 8 -2.924 -0.571 0.163 1.00 0.00 C ATOM 90 SG CYS A 8 -2.297 0.131 -1.383 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 -1.422 -2.071 0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.912 -0.985 -0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.059 0.249 0.868 1.00 0.00 H new ATOM 95 N HIS A 9 -1.787 -1.219 3.198 1.00 0.00 N ATOM 96 CA HIS A 9 -1.014 -0.731 4.385 1.00 0.00 C ATOM 97 C HIS A 9 -0.161 -1.889 4.892 1.00 0.00 C ATOM 98 O HIS A 9 0.864 -1.695 5.508 1.00 0.00 O ATOM 99 CB HIS A 9 -1.984 -0.314 5.425 1.00 0.00 C ATOM 100 CG HIS A 9 -1.341 -0.003 6.784 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.118 0.363 6.983 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.894 -0.043 8.052 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.086 0.535 8.249 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.992 0.293 8.953 1.00 0.00 N ATOM 0 H HIS A 9 -2.700 -1.624 3.405 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.372 0.113 4.131 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.519 0.569 5.076 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.724 -1.104 5.556 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.917 -0.311 8.272 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.031 0.841 8.674 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.107 0.351 9.965 1.00 0.00 H new ATOM 112 N LEU A 10 -0.635 -3.070 4.603 1.00 0.00 N ATOM 113 CA LEU A 10 0.033 -4.318 5.000 1.00 0.00 C ATOM 114 C LEU A 10 1.339 -4.278 4.228 1.00 0.00 C ATOM 115 O LEU A 10 2.416 -4.407 4.777 1.00 0.00 O ATOM 116 CB LEU A 10 -0.892 -5.430 4.572 1.00 0.00 C ATOM 117 CG LEU A 10 -0.958 -6.532 5.619 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.448 -7.115 5.872 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.594 -5.982 6.926 1.00 0.00 C ATOM 0 H LEU A 10 -1.500 -3.214 4.083 1.00 0.00 H new ATOM 0 HA LEU A 10 0.240 -4.456 6.061 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.891 -5.029 4.401 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.549 -5.846 3.625 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.589 -7.342 5.253 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.386 -7.902 6.623 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.843 -7.529 4.944 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.111 -6.326 6.228 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.638 -6.776 7.671 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.988 -5.160 7.307 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.602 -5.624 6.717 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 2.285 -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 4.324 -2.815 2.444 1.00 0.00 O ATOM 135 CB GLU A 11 1.719 -3.952 0.595 1.00 0.00 C ATOM 136 CG GLU A 11 0.993 -5.267 0.255 1.00 0.00 C ATOM 137 CD GLU A 11 0.189 -5.067 -1.042 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.854 -4.439 -0.945 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.662 -5.551 -2.058 1.00 0.00 O ATOM 0 H GLU A 11 0.234 -3.994 2.512 1.00 0.00 H new ATOM 0 HA GLU A 11 2.938 -4.879 2.107 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.028 -3.113 0.506 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.525 -3.778 -0.118 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.714 -6.075 0.132 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.329 -5.554 1.071 1.00 0.00 H new ATOM 146 N HIS A 12 2.421 -1.644 2.481 1.00 0.00 N ATOM 147 CA HIS A 12 3.055 -0.334 2.789 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 1.126 4.513 1.00 0.00 O ATOM 150 CB HIS A 12 2.510 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 2.264 -0.995 -0.091 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.122 0.974 -0.818 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.076 -1.020 -1.371 1.00 0.00 C ATOM 155 NE2 HIS A 12 1.982 0.188 -1.866 1.00 0.00 N ATOM 0 H HIS A 12 1.406 -1.602 2.393 1.00 0.00 H new ATOM 0 HA HIS A 12 4.136 -0.439 2.697 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.554 1.066 2.156 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.193 1.548 1.764 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.098 2.053 -0.850 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.005 -1.924 -1.957 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.834 0.458 -2.838 1.00 0.00 H new ATOM 163 N SER A 13 3.361 -0.651 5.132 1.00 0.00 N ATOM 164 CA SER A 13 3.278 -0.413 6.597 1.00 0.00 C ATOM 165 C SER A 13 4.523 0.404 6.969 1.00 0.00 C ATOM 166 O SER A 13 4.913 0.507 8.116 1.00 0.00 O ATOM 167 CB SER A 13 3.277 -1.765 7.329 1.00 0.00 C ATOM 168 OG SER A 13 2.762 -1.459 8.617 1.00 0.00 O ATOM 0 H SER A 13 3.890 -1.488 4.886 1.00 0.00 H new ATOM 0 HA SER A 13 2.369 0.119 6.877 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.655 -2.497 6.814 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.280 -2.186 7.390 1.00 0.00 H new ATOM 0 HG SER A 13 3.269 -0.715 9.004 1.00 0.00 H new ATOM 174 N ASN A 14 5.093 0.958 5.937 1.00 0.00 N ATOM 175 CA ASN A 14 6.319 1.778 6.011 1.00 0.00 C ATOM 176 C ASN A 14 5.844 3.199 6.170 1.00 0.00 C ATOM 177 O ASN A 14 6.043 3.865 7.168 1.00 0.00 O ATOM 178 CB ASN A 14 7.045 1.445 4.705 1.00 0.00 C ATOM 179 CG ASN A 14 8.140 2.472 4.403 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.921 3.445 3.708 1.00 0.00 O ATOM 181 ND2 ASN A 14 9.331 2.295 4.907 1.00 0.00 N ATOM 0 H ASN A 14 4.728 0.864 4.989 1.00 0.00 H new ATOM 0 HA ASN A 14 7.012 1.602 6.834 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.485 0.450 4.774 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.329 1.421 3.884 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.071 2.971 4.717 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.522 1.481 5.491 1.00 0.00 H new ATOM 188 N LEU A 15 5.210 3.570 5.093 1.00 0.00 N ATOM 189 CA LEU A 15 4.612 4.905 4.921 1.00 0.00 C ATOM 190 C LEU A 15 3.688 5.180 6.096 1.00 0.00 C ATOM 191 O LEU A 15 3.802 6.184 6.771 1.00 0.00 O ATOM 192 CB LEU A 15 3.789 4.962 3.612 1.00 0.00 C ATOM 193 CG LEU A 15 3.525 3.637 2.944 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.215 3.753 2.101 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.754 3.233 2.058 1.00 0.00 C ATOM 0 H LEU A 15 5.081 2.959 4.286 1.00 0.00 H new ATOM 0 HA LEU A 15 5.406 5.650 4.874 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.831 5.436 3.828 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.311 5.606 2.905 1.00 0.00 H new ATOM 0 HG LEU A 15 3.389 2.853 3.689 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.012 2.800 1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.382 4.009 2.756 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.336 4.530 1.346 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.557 2.274 1.578 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.918 3.994 1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.642 3.149 2.684 1.00 0.00 H new ATOM 207 N CYS A 16 2.797 4.240 6.286 1.00 0.00 N ATOM 208 CA CYS A 16 1.813 4.321 7.369 1.00 0.00 C ATOM 209 C CYS A 16 2.273 3.523 8.591 1.00 0.00 C ATOM 210 O CYS A 16 1.988 3.856 9.724 1.00 0.00 O ATOM 211 CB CYS A 16 0.523 3.795 6.804 1.00 0.00 C ATOM 212 SG CYS A 16 -0.956 4.773 7.145 1.00 0.00 S ATOM 0 H CYS A 16 2.722 3.402 5.710 1.00 0.00 H new ATOM 0 HA CYS A 16 1.687 5.346 7.719 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.633 3.707 5.723 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.365 2.789 7.191 1.00 0.00 H new HETATM 217 N NH2 A 17 2.991 2.456 8.387 1.00 0.00 N TER 220 NH2 A 17