USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 hydrogens (7 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 NoAdj-H: A 1 ASN H1 : A 1 ASN N : A 15 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ASN H2 : A 1 ASN N : A 15 GLY C :(NH2R) USER MOD NoAdj-H: A 12 HYP H : A 12 HYP N : A 11 HIS C :(H bumps) USER MOD Set 1.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 11 HIS : no HD1:sc= -0.859 K(o=-0.86,f=0.1) USER MOD Single : A 1 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 1 ASN N :NH3+ 151:sc= 0.137 (180deg=0.0233) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 7.718 -5.143 -5.071 1.00 0.00 N ATOM 2 CA ASN A 1 6.483 -5.865 -4.792 1.00 0.00 C ATOM 3 C ASN A 1 5.302 -5.297 -5.570 1.00 0.00 C ATOM 4 O ASN A 1 4.361 -6.019 -5.893 1.00 0.00 O ATOM 5 CB ASN A 1 6.162 -5.843 -3.292 1.00 0.00 C ATOM 6 CG ASN A 1 7.182 -6.594 -2.455 1.00 0.00 C ATOM 7 OD1 ASN A 1 8.349 -6.215 -2.386 1.00 0.00 O ATOM 8 ND2 ASN A 1 6.748 -7.666 -1.811 1.00 0.00 N ATOM 0 H3 ASN A 1 8.342 -5.189 -4.241 1.00 0.00 H new ATOM 0 HA ASN A 1 6.643 -6.894 -5.114 1.00 0.00 H new ATOM 0 HB2 ASN A 1 6.112 -4.809 -2.952 1.00 0.00 H new ATOM 0 HB3 ASN A 1 5.176 -6.279 -3.131 1.00 0.00 H new ATOM 0 HD21 ASN A 1 7.390 -8.208 -1.233 1.00 0.00 H new ATOM 0 HD22 ASN A 1 5.772 -7.950 -1.893 1.00 0.00 H new ATOM 15 N GLY A 2 5.335 -4.003 -5.845 1.00 0.00 N ATOM 16 CA GLY A 2 4.237 -3.379 -6.555 1.00 0.00 C ATOM 17 C GLY A 2 3.341 -2.623 -5.613 1.00 0.00 C ATOM 18 O GLY A 2 3.814 -1.995 -4.672 1.00 0.00 O ATOM 0 H GLY A 2 6.098 -3.375 -5.591 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.629 -2.700 -7.312 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.659 -4.141 -7.078 1.00 0.00 H new ATOM 22 N VAL A 3 2.054 -2.686 -5.850 1.00 0.00 N ATOM 23 CA VAL A 3 1.102 -2.003 -4.989 1.00 0.00 C ATOM 24 C VAL A 3 0.676 -2.905 -3.839 1.00 0.00 C ATOM 25 O VAL A 3 0.307 -4.063 -4.035 1.00 0.00 O ATOM 26 CB VAL A 3 -0.133 -1.506 -5.770 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.752 -2.624 -6.599 1.00 0.00 C ATOM 28 CG2 VAL A 3 -1.166 -0.898 -4.831 1.00 0.00 C ATOM 0 H VAL A 3 1.636 -3.199 -6.626 1.00 0.00 H new ATOM 0 HA VAL A 3 1.606 -1.126 -4.583 1.00 0.00 H new ATOM 0 HB VAL A 3 0.204 -0.728 -6.455 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.619 -2.241 -7.137 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.018 -2.997 -7.313 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.062 -3.436 -5.941 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.025 -0.556 -5.408 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.489 -1.649 -4.110 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.725 -0.053 -4.302 1.00 0.00 H new ATOM 38 N CYS A 4 0.745 -2.366 -2.639 1.00 0.00 N ATOM 39 CA CYS A 4 0.379 -3.114 -1.447 1.00 0.00 C ATOM 40 C CYS A 4 -0.802 -2.459 -0.744 1.00 0.00 C ATOM 41 O CYS A 4 -0.708 -1.323 -0.279 1.00 0.00 O ATOM 42 CB CYS A 4 1.558 -3.191 -0.478 1.00 0.00 C ATOM 43 SG CYS A 4 3.122 -3.761 -1.219 1.00 0.00 S ATOM 0 H CYS A 4 1.052 -1.410 -2.460 1.00 0.00 H new ATOM 0 HA CYS A 4 0.100 -4.121 -1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.717 -2.204 -0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.294 -3.862 0.340 1.00 0.00 H new ATOM 48 N CYS A 5 -1.899 -3.183 -0.648 1.00 0.00 N ATOM 49 CA CYS A 5 -3.089 -2.689 0.014 1.00 0.00 C ATOM 50 C CYS A 5 -3.235 -3.382 1.357 1.00 0.00 C ATOM 51 O CYS A 5 -3.116 -4.602 1.445 1.00 0.00 O ATOM 52 CB CYS A 5 -4.324 -2.944 -0.851 1.00 0.00 C ATOM 53 SG CYS A 5 -4.213 -2.236 -2.528 1.00 0.00 S ATOM 0 H CYS A 5 -1.990 -4.126 -1.025 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.997 -1.614 0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.483 -4.019 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.198 -2.529 -0.350 1.00 0.00 H new ATOM 58 N GLY A 6 -3.466 -2.610 2.403 1.00 0.00 N ATOM 59 CA GLY A 6 -3.596 -3.205 3.723 1.00 0.00 C ATOM 60 C GLY A 6 -4.583 -2.489 4.627 1.00 0.00 C ATOM 61 O GLY A 6 -5.743 -2.885 4.723 1.00 0.00 O ATOM 0 H GLY A 6 -3.566 -1.595 2.370 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.907 -4.244 3.613 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.618 -3.214 4.204 1.00 0.00 H new ATOM 65 N TYR A 7 -4.113 -1.445 5.299 1.00 0.00 N ATOM 66 CA TYR A 7 -4.937 -0.665 6.226 1.00 0.00 C ATOM 67 C TYR A 7 -5.947 0.217 5.491 1.00 0.00 C ATOM 68 O TYR A 7 -5.938 1.436 5.639 1.00 0.00 O ATOM 69 CB TYR A 7 -4.043 0.179 7.148 1.00 0.00 C ATOM 70 CG TYR A 7 -2.822 0.779 6.468 1.00 0.00 C ATOM 71 CD1 TYR A 7 -2.940 1.573 5.334 1.00 0.00 C ATOM 72 CD2 TYR A 7 -1.547 0.540 6.968 1.00 0.00 C ATOM 73 CE1 TYR A 7 -1.827 2.112 4.719 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.428 1.077 6.357 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.575 1.862 5.234 1.00 0.00 C ATOM 76 OH TYR A 7 0.536 2.395 4.622 1.00 0.00 O ATOM 0 H TYR A 7 -3.152 -1.112 5.220 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.509 -1.367 6.833 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.640 0.986 7.572 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.711 -0.443 7.979 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.920 1.772 4.926 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.428 -0.075 7.848 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.938 2.727 3.838 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.556 0.882 6.758 1.00 0.00 H new ATOM 0 HH TYR A 7 1.341 2.124 5.111 1.00 0.00 H new ATOM 86 N LYS A 8 -6.796 -0.429 4.686 1.00 0.00 N ATOM 87 CA LYS A 8 -7.838 0.224 3.872 1.00 0.00 C ATOM 88 C LYS A 8 -7.237 1.310 2.979 1.00 0.00 C ATOM 89 O LYS A 8 -7.922 2.229 2.533 1.00 0.00 O ATOM 90 CB LYS A 8 -8.991 0.781 4.736 1.00 0.00 C ATOM 91 CG LYS A 8 -8.697 2.096 5.451 1.00 0.00 C ATOM 92 CD LYS A 8 -9.891 2.583 6.254 1.00 0.00 C ATOM 93 CE LYS A 8 -10.233 1.627 7.386 1.00 0.00 C ATOM 94 NZ LYS A 8 -11.390 2.110 8.186 1.00 0.00 N ATOM 0 H LYS A 8 -6.782 -1.443 4.576 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.269 -0.543 3.228 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.865 0.921 4.099 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.257 0.033 5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.842 1.965 6.114 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.419 2.853 4.718 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.676 3.570 6.663 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.753 2.691 5.596 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.461 0.643 6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.366 1.508 8.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.593 1.432 8.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.164 3.037 8.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.224 2.199 7.571 1.00 0.00 H new ATOM 108 N LEU A 9 -5.950 1.169 2.711 1.00 0.00 N ATOM 109 CA LEU A 9 -5.224 2.098 1.872 1.00 0.00 C ATOM 110 C LEU A 9 -4.085 1.362 1.191 1.00 0.00 C ATOM 111 O LEU A 9 -3.394 0.548 1.816 1.00 0.00 O ATOM 112 CB LEU A 9 -4.683 3.267 2.701 1.00 0.00 C ATOM 113 CG LEU A 9 -3.932 4.340 1.910 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.864 5.035 0.927 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.297 5.351 2.853 1.00 0.00 C ATOM 0 H LEU A 9 -5.380 0.404 3.072 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.898 2.506 1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.517 3.739 3.220 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.016 2.870 3.466 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.139 3.854 1.342 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.310 5.794 0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.269 4.302 0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.681 5.507 1.472 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.767 6.107 2.273 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.074 5.830 3.449 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.595 4.842 3.513 1.00 0.00 H new ATOM 127 N CYS A 10 -3.901 1.629 -0.085 1.00 0.00 N ATOM 128 CA CYS A 10 -2.851 0.985 -0.846 1.00 0.00 C ATOM 129 C CYS A 10 -1.620 1.879 -0.911 1.00 0.00 C ATOM 130 O CYS A 10 -1.731 3.092 -1.086 1.00 0.00 O ATOM 131 CB CYS A 10 -3.343 0.662 -2.256 1.00 0.00 C ATOM 132 SG CYS A 10 -4.872 -0.330 -2.300 1.00 0.00 S ATOM 0 H CYS A 10 -4.467 2.289 -0.618 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.580 0.054 -0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.512 1.595 -2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.558 0.125 -2.789 1.00 0.00 H new ATOM 137 N HIS A 11 -0.450 1.280 -0.771 1.00 0.00 N ATOM 138 CA HIS A 11 0.802 2.020 -0.822 1.00 0.00 C ATOM 139 C HIS A 11 1.800 1.279 -1.699 1.00 0.00 C ATOM 140 O HIS A 11 1.830 0.047 -1.708 1.00 0.00 O ATOM 141 CB HIS A 11 1.370 2.246 0.591 1.00 0.00 C ATOM 142 CG HIS A 11 1.749 0.993 1.331 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.871 0.243 1.036 1.00 0.00 N ATOM 144 CD2 HIS A 11 1.141 0.360 2.363 1.00 0.00 C ATOM 145 CE1 HIS A 11 2.935 -0.790 1.854 1.00 0.00 C ATOM 146 NE2 HIS A 11 1.898 -0.743 2.667 1.00 0.00 N ATOM 0 H HIS A 11 -0.339 0.277 -0.620 1.00 0.00 H new ATOM 0 HA HIS A 11 0.612 3.001 -1.257 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.250 2.885 0.515 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.631 2.789 1.181 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.230 0.667 2.855 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.706 -1.546 1.857 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.692 -1.418 3.403 1.00 0.00 H new HETATM 154 N HYP A 12 2.617 2.011 -2.464 1.00 0.00 N HETATM 155 CA HYP A 12 3.609 1.401 -3.359 1.00 0.00 C HETATM 156 C HYP A 12 4.760 0.737 -2.615 1.00 0.00 C HETATM 157 O HYP A 12 5.253 1.254 -1.612 1.00 0.00 O HETATM 158 CB HYP A 12 4.115 2.582 -4.185 1.00 0.00 C HETATM 159 CG HYP A 12 2.973 3.532 -4.190 1.00 0.00 C HETATM 160 CD HYP A 12 2.284 3.393 -2.868 1.00 0.00 C HETATM 161 OD1 HYP A 12 2.041 3.222 -5.206 1.00 0.00 O HETATM 0 HD23 HYP A 12 1.208 3.539 -2.956 1.00 0.00 H new HETATM 0 HD22 HYP A 12 2.647 4.124 -2.145 1.00 0.00 H new HETATM 0 HG HYP A 12 3.345 4.541 -4.367 1.00 0.00 H new HETATM 0 HD1 HYP A 12 1.302 3.865 -5.180 1.00 0.00 H new HETATM 0 HB3 HYP A 12 5.004 3.029 -3.740 1.00 0.00 H new HETATM 0 HB2 HYP A 12 4.384 2.276 -5.196 1.00 0.00 H new HETATM 0 HA HYP A 12 3.170 0.599 -3.953 1.00 0.00 H new ATOM 169 N CYS A 13 5.182 -0.405 -3.128 1.00 0.00 N ATOM 170 CA CYS A 13 6.279 -1.168 -2.558 1.00 0.00 C ATOM 171 C CYS A 13 7.299 -1.454 -3.654 1.00 0.00 C ATOM 172 O CYS A 13 6.942 -1.940 -4.729 1.00 0.00 O ATOM 173 CB CYS A 13 5.770 -2.488 -1.972 1.00 0.00 C ATOM 174 SG CYS A 13 4.457 -2.310 -0.722 1.00 0.00 S ATOM 0 H CYS A 13 4.770 -0.832 -3.958 1.00 0.00 H new ATOM 0 HA CYS A 13 6.739 -0.591 -1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.397 -3.111 -2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.610 -3.019 -1.524 1.00 0.00 H new ATOM 179 N ALA A 14 8.559 -1.144 -3.394 1.00 0.00 N ATOM 180 CA ALA A 14 9.609 -1.366 -4.377 1.00 0.00 C ATOM 181 C ALA A 14 9.824 -2.855 -4.630 1.00 0.00 C ATOM 182 O ALA A 14 10.187 -3.598 -3.725 1.00 0.00 O ATOM 183 CB ALA A 14 10.905 -0.713 -3.921 1.00 0.00 C ATOM 0 H ALA A 14 8.879 -0.739 -2.514 1.00 0.00 H new ATOM 0 HA ALA A 14 9.294 -0.909 -5.315 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.682 -0.887 -4.666 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.750 0.359 -3.802 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.213 -1.143 -2.968 1.00 0.00 H new ATOM 189 N GLY A 15 9.594 -3.278 -5.869 1.00 0.00 N ATOM 190 CA GLY A 15 9.770 -4.671 -6.230 1.00 0.00 C ATOM 191 C GLY A 15 8.509 -5.488 -6.066 1.00 0.00 C ATOM 192 O GLY A 15 8.267 -6.428 -6.821 1.00 0.00 O ATOM 0 H GLY A 15 9.287 -2.676 -6.633 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.104 -4.733 -7.266 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.559 -5.103 -5.614 1.00 0.00 H new TER 196 GLY A 15