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= -2.74 K(o=-2.7,f=-4.6) USER MOD Set 1.2: A 13 SER OG : rot -52:sc= 0.0936 USER MOD Single : A 1 GLY N :NH3+ -177:sc= -0.044 (180deg=-0.0552) USER MOD Single : A 4 SER OG : rot -37:sc= 0.153 USER MOD Single : A 5 ASN : amide:sc= -0.587 X(o=-0.59,f=-0.89) USER MOD Single : A 12 HIS : no HD1:sc= -5.61! C(o=-5.6!,f=-10!) USER MOD Single : A 14 ASN : amide:sc= -0.0294 K(o=-0.029,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.106 6.317 1.883 1.00 0.00 N ATOM 2 CA GLY A 1 -5.265 5.875 0.748 1.00 0.00 C ATOM 3 C GLY A 1 -4.630 4.559 1.047 1.00 0.00 C ATOM 4 O GLY A 1 -5.038 3.867 1.957 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.580 7.209 1.637 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.821 5.590 2.089 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.509 6.462 2.722 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.873 5.795 -0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.495 6.620 0.548 1.00 0.00 H new ATOM 10 N CYS A 2 -3.631 4.232 0.266 1.00 0.00 N ATOM 11 CA CYS A 2 -2.877 2.949 0.422 1.00 0.00 C ATOM 12 C CYS A 2 -2.380 2.731 1.851 1.00 0.00 C ATOM 13 O CYS A 2 -2.350 1.641 2.387 1.00 0.00 O ATOM 14 CB CYS A 2 -1.688 2.969 -0.509 1.00 0.00 C ATOM 15 SG CYS A 2 -0.847 1.391 -0.783 1.00 0.00 S ATOM 0 H CYS A 2 -3.297 4.820 -0.497 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.559 2.133 0.182 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.018 3.351 -1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.960 3.679 -0.117 1.00 0.00 H new ATOM 20 N CYS A 3 -1.982 3.821 2.424 1.00 0.00 N ATOM 21 CA CYS A 3 -1.477 3.784 3.809 1.00 0.00 C ATOM 22 C CYS A 3 -2.597 3.619 4.821 1.00 0.00 C ATOM 23 O CYS A 3 -2.389 3.067 5.883 1.00 0.00 O ATOM 24 CB CYS A 3 -0.687 5.093 4.080 1.00 0.00 C ATOM 25 SG CYS A 3 -0.964 6.069 5.586 1.00 0.00 S ATOM 0 H CYS A 3 -1.985 4.743 1.988 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.825 2.918 3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.372 4.835 4.059 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.870 5.755 3.234 1.00 0.00 H new ATOM 30 N SER A 4 -3.763 4.072 4.452 1.00 0.00 N ATOM 31 CA SER A 4 -4.923 3.986 5.359 1.00 0.00 C ATOM 32 C SER A 4 -5.748 2.753 5.011 1.00 0.00 C ATOM 33 O SER A 4 -6.741 2.439 5.638 1.00 0.00 O ATOM 34 CB SER A 4 -5.759 5.268 5.205 1.00 0.00 C ATOM 35 OG SER A 4 -6.569 5.294 6.372 1.00 0.00 O ATOM 0 H SER A 4 -3.956 4.502 3.547 1.00 0.00 H new ATOM 0 HA SER A 4 -4.595 3.895 6.395 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.125 6.152 5.140 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.365 5.243 4.299 1.00 0.00 H new ATOM 0 HG SER A 4 -6.847 4.382 6.597 1.00 0.00 H new ATOM 41 N ASN A 5 -5.266 2.100 3.991 1.00 0.00 N ATOM 42 CA ASN A 5 -5.889 0.860 3.462 1.00 0.00 C ATOM 43 C ASN A 5 -5.434 -0.264 4.379 1.00 0.00 C ATOM 44 O ASN A 5 -4.605 -0.040 5.231 1.00 0.00 O ATOM 45 CB ASN A 5 -5.384 0.681 2.053 1.00 0.00 C ATOM 46 CG ASN A 5 -6.268 1.322 0.988 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.057 2.214 1.230 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.145 0.865 -0.227 1.00 0.00 N ATOM 0 H ASN A 5 -4.430 2.390 3.484 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.978 0.884 3.436 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.382 1.104 1.981 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.295 -0.385 1.843 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.712 1.256 -0.979 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.481 0.116 -0.425 1.00 0.00 H new ATOM 55 N PRO A 6 -5.989 -1.432 4.233 1.00 0.00 N ATOM 56 CA PRO A 6 -5.563 -2.601 4.999 1.00 0.00 C ATOM 57 C PRO A 6 -4.434 -3.341 4.337 1.00 0.00 C ATOM 58 O PRO A 6 -3.351 -3.447 4.870 1.00 0.00 O ATOM 59 CB PRO A 6 -6.747 -3.461 5.140 1.00 0.00 C ATOM 60 CG PRO A 6 -7.595 -3.078 3.961 1.00 0.00 C ATOM 61 CD PRO A 6 -7.109 -1.748 3.355 1.00 0.00 C ATOM 0 HA PRO A 6 -5.176 -2.291 5.970 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.481 -4.518 5.118 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.264 -3.282 6.083 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.555 -3.864 3.207 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.636 -2.985 4.270 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.799 -1.858 2.316 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.881 -0.978 3.378 1.00 0.00 H new ATOM 69 N VAL A 7 -4.779 -3.813 3.174 1.00 0.00 N ATOM 70 CA VAL A 7 -3.839 -4.588 2.334 1.00 0.00 C ATOM 71 C VAL A 7 -2.706 -3.754 1.818 1.00 0.00 C ATOM 72 O VAL A 7 -1.562 -4.159 1.810 1.00 0.00 O ATOM 73 CB VAL A 7 -4.584 -5.181 1.138 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.642 -6.063 0.280 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.697 -6.021 1.691 1.00 0.00 C ATOM 0 H VAL A 7 -5.704 -3.687 2.762 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.424 -5.372 2.967 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.963 -4.385 0.497 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.196 -6.473 -0.564 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.813 -5.458 -0.089 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.253 -6.879 0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.259 -6.467 0.870 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.281 -6.811 2.317 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.361 -5.397 2.289 1.00 0.00 H new ATOM 85 N CYS A 8 -3.098 -2.591 1.399 1.00 0.00 N ATOM 86 CA CYS A 8 -2.119 -1.636 0.848 1.00 0.00 C ATOM 87 C CYS A 8 -1.269 -1.104 1.996 1.00 0.00 C ATOM 88 O CYS A 8 -0.184 -0.608 1.766 1.00 0.00 O ATOM 89 CB CYS A 8 -2.928 -0.575 0.163 1.00 0.00 C ATOM 90 SG CYS A 8 -2.302 0.127 -1.385 1.00 0.00 S ATOM 0 H CYS A 8 -4.063 -2.261 1.416 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.427 -2.074 0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.916 -0.989 -0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.063 0.245 0.868 1.00 0.00 H new ATOM 95 N HIS A 9 -1.789 -1.219 3.197 1.00 0.00 N ATOM 96 CA HIS A 9 -1.015 -0.729 4.383 1.00 0.00 C ATOM 97 C HIS A 9 -0.161 -1.886 4.890 1.00 0.00 C ATOM 98 O HIS A 9 0.864 -1.691 5.506 1.00 0.00 O ATOM 99 CB HIS A 9 -1.985 -0.312 5.422 1.00 0.00 C ATOM 100 CG HIS A 9 -1.343 0.000 6.782 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.120 0.363 6.981 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.897 -0.038 8.049 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.082 0.536 8.249 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.996 0.298 8.951 1.00 0.00 N ATOM 0 H HIS A 9 -2.702 -1.624 3.405 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.374 0.115 4.129 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.520 0.571 5.072 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.725 -1.102 5.553 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.920 -0.305 8.268 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.027 0.840 8.675 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.113 0.358 9.963 1.00 0.00 H new ATOM 112 N LEU A 10 -0.635 -3.067 4.602 1.00 0.00 N ATOM 113 CA LEU A 10 0.036 -4.315 4.999 1.00 0.00 C ATOM 114 C LEU A 10 1.341 -4.275 4.227 1.00 0.00 C ATOM 115 O LEU A 10 2.419 -4.402 4.774 1.00 0.00 O ATOM 116 CB LEU A 10 -0.889 -5.429 4.572 1.00 0.00 C ATOM 117 CG LEU A 10 -0.952 -6.529 5.619 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.454 -7.111 5.871 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.588 -5.982 6.926 1.00 0.00 C ATOM 0 H LEU A 10 -1.501 -3.212 4.083 1.00 0.00 H new ATOM 0 HA LEU A 10 0.244 -4.451 6.060 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.889 -5.029 4.402 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.547 -5.845 3.625 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.582 -7.339 5.252 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.393 -7.898 6.623 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.848 -7.526 4.943 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.117 -6.321 6.225 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.629 -6.777 7.671 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.984 -5.158 7.307 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.597 -5.626 6.718 1.00 0.00 H new ATOM 131 N GLU A 11 1.151 -4.089 2.947 1.00 0.00 N ATOM 132 CA GLU A 11 2.283 -4.007 2.012 1.00 0.00 C ATOM 133 C GLU A 11 3.114 -2.746 2.333 1.00 0.00 C ATOM 134 O GLU A 11 4.323 -2.810 2.436 1.00 0.00 O ATOM 135 CB GLU A 11 1.715 -3.947 0.592 1.00 0.00 C ATOM 136 CG GLU A 11 0.992 -5.263 0.253 1.00 0.00 C ATOM 137 CD GLU A 11 0.187 -5.065 -1.043 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.861 -4.446 -0.943 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.663 -5.541 -2.061 1.00 0.00 O ATOM 0 H GLU A 11 0.233 -3.990 2.513 1.00 0.00 H new ATOM 0 HA GLU A 11 2.936 -4.875 2.103 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.022 -3.110 0.505 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.519 -3.771 -0.122 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.714 -6.070 0.129 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.329 -5.551 1.069 1.00 0.00 H new ATOM 146 N HIS A 12 2.420 -1.640 2.481 1.00 0.00 N ATOM 147 CA HIS A 12 3.054 -0.331 2.789 1.00 0.00 C ATOM 148 C HIS A 12 2.813 0.133 4.239 1.00 0.00 C ATOM 149 O HIS A 12 2.169 1.128 4.515 1.00 0.00 O ATOM 150 CB HIS A 12 2.509 0.704 1.782 1.00 0.00 C ATOM 151 CG HIS A 12 2.299 0.229 0.333 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.246 -0.987 -0.090 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.124 0.984 -0.817 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.058 -1.009 -1.370 1.00 0.00 C ATOM 155 NE2 HIS A 12 1.975 0.199 -1.865 1.00 0.00 N ATOM 0 H HIS A 12 1.404 -1.598 2.396 1.00 0.00 H new ATOM 0 HA HIS A 12 4.135 -0.436 2.695 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.555 1.073 2.159 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.194 1.552 1.764 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.112 2.063 -0.849 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.979 -1.912 -1.957 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.829 0.471 -2.837 1.00 0.00 H new ATOM 163 N SER A 13 3.360 -0.651 5.131 1.00 0.00 N ATOM 164 CA SER A 13 3.278 -0.415 6.597 1.00 0.00 C ATOM 165 C SER A 13 4.522 0.401 6.971 1.00 0.00 C ATOM 166 O SER A 13 4.911 0.502 8.119 1.00 0.00 O ATOM 167 CB SER A 13 3.275 -1.768 7.327 1.00 0.00 C ATOM 168 OG SER A 13 2.758 -1.463 8.615 1.00 0.00 O ATOM 0 H SER A 13 3.887 -1.488 4.884 1.00 0.00 H new ATOM 0 HA SER A 13 2.370 0.118 6.878 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.653 -2.499 6.810 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.278 -2.190 7.389 1.00 0.00 H new ATOM 0 HG SER A 13 3.265 -0.719 9.003 1.00 0.00 H new ATOM 174 N ASN A 14 5.095 0.956 5.940 1.00 0.00 N ATOM 175 CA ASN A 14 6.321 1.773 6.018 1.00 0.00 C ATOM 176 C ASN A 14 5.848 3.197 6.177 1.00 0.00 C ATOM 177 O ASN A 14 6.045 3.861 7.176 1.00 0.00 O ATOM 178 CB ASN A 14 7.048 1.441 4.713 1.00 0.00 C ATOM 179 CG ASN A 14 8.148 2.467 4.415 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.934 3.437 3.715 1.00 0.00 O ATOM 181 ND2 ASN A 14 9.334 2.288 4.926 1.00 0.00 N ATOM 0 H ASN A 14 4.732 0.864 4.991 1.00 0.00 H new ATOM 0 HA ASN A 14 7.011 1.595 6.843 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.485 0.445 4.780 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.333 1.421 3.890 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.077 2.961 4.738 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.519 1.475 5.514 1.00 0.00 H new ATOM 188 N LEU A 15 5.217 3.569 5.099 1.00 0.00 N ATOM 189 CA LEU A 15 4.619 4.905 4.926 1.00 0.00 C ATOM 190 C LEU A 15 3.694 5.179 6.101 1.00 0.00 C ATOM 191 O LEU A 15 3.809 6.184 6.777 1.00 0.00 O ATOM 192 CB LEU A 15 3.800 4.964 3.616 1.00 0.00 C ATOM 193 CG LEU A 15 3.534 3.637 2.949 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.224 3.757 2.104 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.762 3.228 2.066 1.00 0.00 C ATOM 0 H LEU A 15 5.090 2.959 4.292 1.00 0.00 H new ATOM 0 HA LEU A 15 5.413 5.651 4.879 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.843 5.441 3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.326 5.606 2.909 1.00 0.00 H new ATOM 0 HG LEU A 15 3.396 2.854 3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.018 2.805 1.615 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.392 4.017 2.758 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.348 4.533 1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.563 2.269 1.588 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.929 3.987 1.302 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.649 3.143 2.694 1.00 0.00 H new ATOM 207 N CYS A 16 2.801 4.241 6.288 1.00 0.00 N ATOM 208 CA CYS A 16 1.815 4.321 7.369 1.00 0.00 C ATOM 209 C CYS A 16 2.272 3.522 8.590 1.00 0.00 C ATOM 210 O CYS A 16 1.987 3.855 9.723 1.00 0.00 O ATOM 211 CB CYS A 16 0.526 3.797 6.802 1.00 0.00 C ATOM 212 SG CYS A 16 -0.954 4.776 7.139 1.00 0.00 S ATOM 0 H CYS A 16 2.725 3.404 5.710 1.00 0.00 H new ATOM 0 HA CYS A 16 1.689 5.345 7.719 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.639 3.708 5.721 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.366 2.791 7.189 1.00 0.00 H new HETATM 217 N NH2 A 17 2.990 2.454 8.386 1.00 0.00 N TER 220 NH2 A 17