USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 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= -2.54 K(o=-2.4,f=-4.4) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.102 USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.00137 (180deg=-0.00137) USER MOD Single : A 4 SER OG : rot -44:sc= 0.197 USER MOD Single : A 5 ASN : amide:sc= -0.553 X(o=-0.55,f=-0.87) USER MOD Single : A 12 HIS : no HD1:sc= -3.84! C(o=-3.8!,f=-8.8!) USER MOD Single : A 14 ASN : amide:sc= -0.112 K(o=-0.11,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.946 6.367 1.851 1.00 0.00 N ATOM 2 CA GLY A 1 -5.107 5.894 0.726 1.00 0.00 C ATOM 3 C GLY A 1 -4.506 4.566 1.042 1.00 0.00 C ATOM 4 O GLY A 1 -4.947 3.882 1.943 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.356 7.293 1.613 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.711 5.684 2.025 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.361 6.457 2.706 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.710 5.820 -0.179 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.317 6.618 0.525 1.00 0.00 H new ATOM 10 N CYS A 2 -3.497 4.219 0.282 1.00 0.00 N ATOM 11 CA CYS A 2 -2.769 2.923 0.453 1.00 0.00 C ATOM 12 C CYS A 2 -2.313 2.701 1.894 1.00 0.00 C ATOM 13 O CYS A 2 -2.288 1.610 2.429 1.00 0.00 O ATOM 14 CB CYS A 2 -1.558 2.926 -0.451 1.00 0.00 C ATOM 15 SG CYS A 2 -0.743 1.335 -0.727 1.00 0.00 S ATOM 0 H CYS A 2 -3.137 4.800 -0.475 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.454 2.115 0.195 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.858 3.327 -1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.824 3.616 -0.034 1.00 0.00 H new ATOM 20 N CYS A 3 -1.942 3.796 2.479 1.00 0.00 N ATOM 21 CA CYS A 3 -1.475 3.773 3.877 1.00 0.00 C ATOM 22 C CYS A 3 -2.611 3.603 4.869 1.00 0.00 C ATOM 23 O CYS A 3 -2.423 3.038 5.929 1.00 0.00 O ATOM 24 CB CYS A 3 -0.705 5.093 4.152 1.00 0.00 C ATOM 25 SG CYS A 3 -0.995 6.053 5.667 1.00 0.00 S ATOM 0 H CYS A 3 -1.944 4.717 2.040 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.823 2.910 4.012 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.358 4.853 4.126 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.902 5.758 3.311 1.00 0.00 H new ATOM 30 N SER A 4 -3.768 4.067 4.487 1.00 0.00 N ATOM 31 CA SER A 4 -4.942 3.976 5.376 1.00 0.00 C ATOM 32 C SER A 4 -5.761 2.745 5.010 1.00 0.00 C ATOM 33 O SER A 4 -6.765 2.429 5.618 1.00 0.00 O ATOM 34 CB SER A 4 -5.774 5.261 5.214 1.00 0.00 C ATOM 35 OG SER A 4 -6.638 5.260 6.341 1.00 0.00 O ATOM 0 H SER A 4 -3.945 4.509 3.585 1.00 0.00 H new ATOM 0 HA SER A 4 -4.632 3.879 6.416 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.140 6.147 5.199 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.337 5.256 4.281 1.00 0.00 H new ATOM 0 HG SER A 4 -7.013 4.363 6.465 1.00 0.00 H new ATOM 41 N ASN A 5 -5.261 2.095 3.997 1.00 0.00 N ATOM 42 CA ASN A 5 -5.875 0.858 3.452 1.00 0.00 C ATOM 43 C ASN A 5 -5.440 -0.272 4.372 1.00 0.00 C ATOM 44 O ASN A 5 -4.622 -0.056 5.236 1.00 0.00 O ATOM 45 CB ASN A 5 -5.345 0.690 2.053 1.00 0.00 C ATOM 46 CG ASN A 5 -6.216 1.341 0.981 1.00 0.00 C ATOM 47 OD1 ASN A 5 -6.982 2.254 1.215 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.108 0.868 -0.228 1.00 0.00 N ATOM 0 H ASN A 5 -4.416 2.386 3.506 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.964 0.880 3.408 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.343 1.115 2.001 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.252 -0.374 1.835 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.668 1.265 -0.983 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.463 0.101 -0.420 1.00 0.00 H new ATOM 55 N PRO A 6 -5.998 -1.438 4.214 1.00 0.00 N ATOM 56 CA PRO A 6 -5.589 -2.613 4.980 1.00 0.00 C ATOM 57 C PRO A 6 -4.455 -3.356 4.328 1.00 0.00 C ATOM 58 O PRO A 6 -3.378 -3.476 4.871 1.00 0.00 O ATOM 59 CB PRO A 6 -6.781 -3.466 5.100 1.00 0.00 C ATOM 60 CG PRO A 6 -7.612 -3.071 3.914 1.00 0.00 C ATOM 61 CD PRO A 6 -7.106 -1.743 3.318 1.00 0.00 C ATOM 0 HA PRO A 6 -5.213 -2.312 5.958 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.522 -4.524 5.075 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.309 -3.289 6.037 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.572 -3.855 3.157 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.656 -2.969 4.212 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.781 -1.853 2.283 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.872 -0.967 3.331 1.00 0.00 H new ATOM 69 N VAL A 7 -4.791 -3.818 3.158 1.00 0.00 N ATOM 70 CA VAL A 7 -3.850 -4.595 2.320 1.00 0.00 C ATOM 71 C VAL A 7 -2.707 -3.762 1.820 1.00 0.00 C ATOM 72 O VAL A 7 -1.565 -4.177 1.811 1.00 0.00 O ATOM 73 CB VAL A 7 -4.590 -5.172 1.115 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.649 -6.045 0.248 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.711 -6.011 1.653 1.00 0.00 C ATOM 0 H VAL A 7 -5.711 -3.682 2.738 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.445 -5.388 2.948 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.962 -4.368 0.480 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.203 -6.443 -0.603 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.818 -5.438 -0.112 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.263 -6.870 0.847 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.270 -6.446 0.824 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.303 -6.809 2.274 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.376 -5.389 2.252 1.00 0.00 H new ATOM 85 N CYS A 8 -3.090 -2.590 1.418 1.00 0.00 N ATOM 86 CA CYS A 8 -2.102 -1.635 0.885 1.00 0.00 C ATOM 87 C CYS A 8 -1.279 -1.102 2.050 1.00 0.00 C ATOM 88 O CYS A 8 -0.203 -0.581 1.842 1.00 0.00 O ATOM 89 CB CYS A 8 -2.892 -0.575 0.188 1.00 0.00 C ATOM 90 SG CYS A 8 -2.227 0.115 -1.349 1.00 0.00 S ATOM 0 H CYS A 8 -4.053 -2.254 1.437 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.398 -2.075 0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.879 -0.984 -0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.036 0.248 0.888 1.00 0.00 H new ATOM 95 N HIS A 9 -1.804 -1.237 3.244 1.00 0.00 N ATOM 96 CA HIS A 9 -1.037 -0.743 4.432 1.00 0.00 C ATOM 97 C HIS A 9 -0.168 -1.893 4.929 1.00 0.00 C ATOM 98 O HIS A 9 0.860 -1.689 5.540 1.00 0.00 O ATOM 99 CB HIS A 9 -2.009 -0.347 5.479 1.00 0.00 C ATOM 100 CG HIS A 9 -1.358 -0.058 6.840 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.146 0.351 7.029 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.883 -0.167 8.114 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.074 0.487 8.298 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.980 0.176 9.011 1.00 0.00 N ATOM 0 H HIS A 9 -2.711 -1.658 3.446 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.411 0.113 4.181 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.548 0.540 5.147 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.746 -1.141 5.599 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.889 -0.487 8.342 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.013 0.817 8.718 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.079 0.195 10.026 1.00 0.00 H new ATOM 112 N LEU A 10 -0.627 -3.078 4.637 1.00 0.00 N ATOM 113 CA LEU A 10 0.062 -4.319 5.022 1.00 0.00 C ATOM 114 C LEU A 10 1.356 -4.264 4.230 1.00 0.00 C ATOM 115 O LEU A 10 2.445 -4.361 4.762 1.00 0.00 O ATOM 116 CB LEU A 10 -0.863 -5.439 4.610 1.00 0.00 C ATOM 117 CG LEU A 10 -0.900 -6.541 5.657 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.515 -7.114 5.880 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.514 -5.997 6.975 1.00 0.00 C ATOM 0 H LEU A 10 -1.494 -3.231 4.122 1.00 0.00 H new ATOM 0 HA LEU A 10 0.291 -4.457 6.079 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.868 -5.046 4.458 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.535 -5.852 3.656 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.532 -7.356 5.304 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.474 -7.902 6.632 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.893 -7.525 4.944 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.179 -6.320 6.222 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.537 -6.792 7.721 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.908 -5.170 7.345 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.529 -5.647 6.786 1.00 0.00 H new ATOM 131 N GLU A 11 1.144 -4.101 2.949 1.00 0.00 N ATOM 132 CA GLU A 11 2.255 -4.009 1.989 1.00 0.00 C ATOM 133 C GLU A 11 3.078 -2.733 2.274 1.00 0.00 C ATOM 134 O GLU A 11 4.292 -2.775 2.289 1.00 0.00 O ATOM 135 CB GLU A 11 1.649 -3.977 0.584 1.00 0.00 C ATOM 136 CG GLU A 11 0.973 -5.323 0.269 1.00 0.00 C ATOM 137 CD GLU A 11 0.149 -5.177 -1.022 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.863 -4.497 -0.950 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.574 -5.753 -2.011 1.00 0.00 O ATOM 0 H GLU A 11 0.217 -4.027 2.530 1.00 0.00 H new ATOM 0 HA GLU A 11 2.928 -4.862 2.077 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.920 -3.170 0.512 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.427 -3.771 -0.151 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.725 -6.104 0.150 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.329 -5.624 1.095 1.00 0.00 H new ATOM 146 N HIS A 12 2.378 -1.643 2.493 1.00 0.00 N ATOM 147 CA HIS A 12 3.011 -0.329 2.783 1.00 0.00 C ATOM 148 C HIS A 12 2.781 0.139 4.233 1.00 0.00 C ATOM 149 O HIS A 12 2.131 1.128 4.514 1.00 0.00 O ATOM 150 CB HIS A 12 2.449 0.697 1.780 1.00 0.00 C ATOM 151 CG HIS A 12 2.266 0.192 0.348 1.00 0.00 C ATOM 152 ND1 HIS A 12 1.726 -0.925 0.030 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.605 0.759 -0.869 1.00 0.00 C ATOM 154 CE1 HIS A 12 1.712 -1.072 -1.255 1.00 0.00 C ATOM 155 NE2 HIS A 12 2.252 -0.041 -1.857 1.00 0.00 N ATOM 0 H HIS A 12 1.358 -1.618 2.480 1.00 0.00 H new ATOM 0 HA HIS A 12 4.091 -0.428 2.674 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.485 1.047 2.148 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.115 1.560 1.759 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.088 1.717 -0.992 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.307 -1.933 -1.766 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.372 0.109 -2.859 1.00 0.00 H new ATOM 163 N SER A 13 3.345 -0.640 5.119 1.00 0.00 N ATOM 164 CA SER A 13 3.280 -0.405 6.586 1.00 0.00 C ATOM 165 C SER A 13 4.524 0.423 6.939 1.00 0.00 C ATOM 166 O SER A 13 4.932 0.528 8.081 1.00 0.00 O ATOM 167 CB SER A 13 3.302 -1.758 7.317 1.00 0.00 C ATOM 168 OG SER A 13 2.809 -1.454 8.615 1.00 0.00 O ATOM 0 H SER A 13 3.876 -1.473 4.865 1.00 0.00 H new ATOM 0 HA SER A 13 2.370 0.118 6.881 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.675 -2.494 6.814 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.309 -2.173 7.359 1.00 0.00 H new ATOM 0 HG SER A 13 3.307 -0.695 8.985 1.00 0.00 H new ATOM 174 N ASN A 14 5.075 0.982 5.898 1.00 0.00 N ATOM 175 CA ASN A 14 6.293 1.811 5.949 1.00 0.00 C ATOM 176 C ASN A 14 5.807 3.229 6.115 1.00 0.00 C ATOM 177 O ASN A 14 6.022 3.900 7.106 1.00 0.00 O ATOM 178 CB ASN A 14 7.000 1.485 4.631 1.00 0.00 C ATOM 179 CG ASN A 14 8.065 2.536 4.295 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.805 3.498 3.600 1.00 0.00 O ATOM 181 ND2 ASN A 14 9.270 2.389 4.771 1.00 0.00 N ATOM 0 H ASN A 14 4.696 0.884 4.956 1.00 0.00 H new ATOM 0 HA ASN A 14 7.002 1.641 6.760 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.465 0.502 4.699 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.267 1.436 3.825 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.990 3.080 4.559 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.493 1.583 5.355 1.00 0.00 H new ATOM 188 N LEU A 15 5.146 3.589 5.052 1.00 0.00 N ATOM 189 CA LEU A 15 4.529 4.918 4.891 1.00 0.00 C ATOM 190 C LEU A 15 3.621 5.183 6.080 1.00 0.00 C ATOM 191 O LEU A 15 3.728 6.196 6.744 1.00 0.00 O ATOM 192 CB LEU A 15 3.688 4.970 3.592 1.00 0.00 C ATOM 193 CG LEU A 15 3.441 3.647 2.913 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.125 3.753 2.075 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.667 3.267 2.017 1.00 0.00 C ATOM 0 H LEU A 15 5.006 2.975 4.250 1.00 0.00 H new ATOM 0 HA LEU A 15 5.314 5.672 4.834 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.724 5.422 3.824 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.188 5.631 2.885 1.00 0.00 H new ATOM 0 HG LEU A 15 3.322 2.856 3.654 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.933 2.802 1.577 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.291 3.992 2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.232 4.539 1.327 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.479 2.310 1.531 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.816 4.036 1.259 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.561 3.190 2.637 1.00 0.00 H new ATOM 207 N CYS A 16 2.752 4.229 6.293 1.00 0.00 N ATOM 208 CA CYS A 16 1.786 4.300 7.394 1.00 0.00 C ATOM 209 C CYS A 16 2.269 3.507 8.608 1.00 0.00 C ATOM 210 O CYS A 16 1.990 3.832 9.744 1.00 0.00 O ATOM 211 CB CYS A 16 0.493 3.767 6.848 1.00 0.00 C ATOM 212 SG CYS A 16 -0.987 4.740 7.204 1.00 0.00 S ATOM 0 H CYS A 16 2.682 3.385 5.724 1.00 0.00 H new ATOM 0 HA CYS A 16 1.660 5.323 7.749 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.590 3.675 5.766 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.344 2.761 7.241 1.00 0.00 H new HETATM 217 N NH2 A 17 3.003 2.454 8.393 1.00 0.00 N TER 220 NH2 A 17