USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 88 hydrogens (9 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 12 HYP H : A 12 HYP N : A 11 HIS C :(H bumps) USER MOD Set 1.1: A 1 ASN : amide:sc= 0.072 X(o=-0.45,f=-0.84) USER MOD Set 1.2: A 12 HYP OD1 : rot 180:sc= -0.526 USER MOD Single : A 1 ASN N :NH3+ -165:sc=0.000166 (180deg=-0.333) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -169:sc= -0.0197 (180deg=-0.194) USER MOD Single : A 11 HIS : no HE2:sc= 0.82 K(o=0.82,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -0.081 10.473 4.361 1.00 0.00 N ATOM 2 CA ASN A 1 -0.517 10.020 3.018 1.00 0.00 C ATOM 3 C ASN A 1 -1.422 8.810 3.154 1.00 0.00 C ATOM 4 O ASN A 1 -1.336 8.090 4.145 1.00 0.00 O ATOM 5 CB ASN A 1 0.710 9.648 2.180 1.00 0.00 C ATOM 6 CG ASN A 1 1.855 10.621 2.350 1.00 0.00 C ATOM 7 OD1 ASN A 1 1.654 11.831 2.362 1.00 0.00 O ATOM 8 ND2 ASN A 1 3.064 10.096 2.481 1.00 0.00 N ATOM 0 H1 ASN A 1 0.319 11.430 4.291 1.00 0.00 H new ATOM 0 H2 ASN A 1 -0.897 10.485 5.005 1.00 0.00 H new ATOM 0 H3 ASN A 1 0.641 9.822 4.729 1.00 0.00 H new ATOM 0 HA ASN A 1 -1.063 10.825 2.527 1.00 0.00 H new ATOM 0 HB2 ASN A 1 1.045 8.649 2.458 1.00 0.00 H new ATOM 0 HB3 ASN A 1 0.427 9.608 1.128 1.00 0.00 H new ATOM 0 HD21 ASN A 1 3.874 10.704 2.598 1.00 0.00 H new ATOM 0 HD22 ASN A 1 3.185 9.083 2.465 1.00 0.00 H new ATOM 17 N GLY A 2 -2.283 8.592 2.165 1.00 0.00 N ATOM 18 CA GLY A 2 -3.182 7.454 2.208 1.00 0.00 C ATOM 19 C GLY A 2 -2.430 6.142 2.112 1.00 0.00 C ATOM 20 O GLY A 2 -1.611 5.955 1.208 1.00 0.00 O ATOM 0 H GLY A 2 -2.374 9.181 1.337 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.755 7.478 3.135 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.897 7.524 1.389 1.00 0.00 H new ATOM 24 N VAL A 3 -2.694 5.243 3.046 1.00 0.00 N ATOM 25 CA VAL A 3 -2.032 3.948 3.071 1.00 0.00 C ATOM 26 C VAL A 3 -2.725 2.984 2.112 1.00 0.00 C ATOM 27 O VAL A 3 -3.594 2.204 2.503 1.00 0.00 O ATOM 28 CB VAL A 3 -2.010 3.350 4.495 1.00 0.00 C ATOM 29 CG1 VAL A 3 -1.038 2.185 4.573 1.00 0.00 C ATOM 30 CG2 VAL A 3 -1.652 4.415 5.522 1.00 0.00 C ATOM 0 H VAL A 3 -3.365 5.387 3.800 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.000 4.096 2.752 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.009 2.979 4.722 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.038 1.778 5.584 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.342 1.409 3.870 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.035 2.530 4.321 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.642 3.972 6.518 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.666 4.821 5.296 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.391 5.216 5.488 1.00 0.00 H new ATOM 40 N CYS A 4 -2.351 3.070 0.849 1.00 0.00 N ATOM 41 CA CYS A 4 -2.938 2.243 -0.192 1.00 0.00 C ATOM 42 C CYS A 4 -2.347 0.830 -0.195 1.00 0.00 C ATOM 43 O CYS A 4 -1.465 0.514 -0.998 1.00 0.00 O ATOM 44 CB CYS A 4 -2.723 2.909 -1.553 1.00 0.00 C ATOM 45 SG CYS A 4 -3.286 4.642 -1.621 1.00 0.00 S ATOM 0 H CYS A 4 -1.633 3.713 0.515 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.005 2.149 0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.663 2.871 -1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.250 2.335 -2.315 1.00 0.00 H new ATOM 50 N CYS A 5 -2.843 -0.020 0.700 1.00 0.00 N ATOM 51 CA CYS A 5 -2.380 -1.405 0.798 1.00 0.00 C ATOM 52 C CYS A 5 -3.054 -2.273 -0.271 1.00 0.00 C ATOM 53 O CYS A 5 -3.586 -3.338 0.030 1.00 0.00 O ATOM 54 CB CYS A 5 -2.680 -1.971 2.192 1.00 0.00 C ATOM 55 SG CYS A 5 -2.184 -0.882 3.568 1.00 0.00 S ATOM 0 H CYS A 5 -3.570 0.226 1.372 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.302 -1.418 0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.749 -2.169 2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.170 -2.928 2.300 1.00 0.00 H new ATOM 60 N GLY A 6 -3.045 -1.782 -1.510 1.00 0.00 N ATOM 61 CA GLY A 6 -3.678 -2.481 -2.626 1.00 0.00 C ATOM 62 C GLY A 6 -3.217 -3.919 -2.816 1.00 0.00 C ATOM 63 O GLY A 6 -3.878 -4.851 -2.360 1.00 0.00 O ATOM 0 H GLY A 6 -2.604 -0.899 -1.766 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.758 -2.476 -2.475 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.482 -1.926 -3.543 1.00 0.00 H new ATOM 67 N TYR A 7 -2.097 -4.105 -3.509 1.00 0.00 N ATOM 68 CA TYR A 7 -1.566 -5.442 -3.778 1.00 0.00 C ATOM 69 C TYR A 7 -0.896 -6.046 -2.543 1.00 0.00 C ATOM 70 O TYR A 7 0.231 -6.535 -2.618 1.00 0.00 O ATOM 71 CB TYR A 7 -0.573 -5.402 -4.948 1.00 0.00 C ATOM 72 CG TYR A 7 -1.213 -5.145 -6.298 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.975 -4.007 -6.531 1.00 0.00 C ATOM 74 CD2 TYR A 7 -1.054 -6.050 -7.341 1.00 0.00 C ATOM 75 CE1 TYR A 7 -2.558 -3.778 -7.763 1.00 0.00 C ATOM 76 CE2 TYR A 7 -1.634 -5.827 -8.576 1.00 0.00 C ATOM 77 CZ TYR A 7 -2.385 -4.690 -8.781 1.00 0.00 C ATOM 78 OH TYR A 7 -2.966 -4.465 -10.007 1.00 0.00 O ATOM 0 H TYR A 7 -1.537 -3.346 -3.896 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.410 -6.078 -4.046 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.167 -4.625 -4.755 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.037 -6.350 -4.987 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.114 -3.289 -5.736 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.467 -6.943 -7.184 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.147 -2.888 -7.927 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.499 -6.540 -9.376 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.746 -5.203 -10.614 1.00 0.00 H new ATOM 88 N LYS A 8 -1.603 -6.003 -1.414 1.00 0.00 N ATOM 89 CA LYS A 8 -1.110 -6.537 -0.145 1.00 0.00 C ATOM 90 C LYS A 8 0.189 -5.840 0.267 1.00 0.00 C ATOM 91 O LYS A 8 1.019 -6.400 0.980 1.00 0.00 O ATOM 92 CB LYS A 8 -0.906 -8.055 -0.249 1.00 0.00 C ATOM 93 CG LYS A 8 -0.793 -8.761 1.096 1.00 0.00 C ATOM 94 CD LYS A 8 -0.593 -10.260 0.928 1.00 0.00 C ATOM 95 CE LYS A 8 -1.767 -10.906 0.208 1.00 0.00 C ATOM 96 NZ LYS A 8 -3.048 -10.707 0.941 1.00 0.00 N ATOM 0 H LYS A 8 -2.536 -5.596 -1.354 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.856 -6.342 0.626 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.739 -8.486 -0.804 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.003 -8.251 -0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.042 -8.343 1.658 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.694 -8.577 1.681 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.324 -10.445 0.368 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.467 -10.723 1.907 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.854 -10.486 -0.794 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.578 -11.973 0.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.784 -11.312 0.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.918 -10.959 1.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.338 -9.711 0.870 1.00 0.00 H new ATOM 110 N LEU A 9 0.342 -4.604 -0.182 1.00 0.00 N ATOM 111 CA LEU A 9 1.517 -3.811 0.132 1.00 0.00 C ATOM 112 C LEU A 9 1.095 -2.400 0.485 1.00 0.00 C ATOM 113 O LEU A 9 0.560 -1.667 -0.352 1.00 0.00 O ATOM 114 CB LEU A 9 2.486 -3.784 -1.054 1.00 0.00 C ATOM 115 CG LEU A 9 3.131 -5.128 -1.396 1.00 0.00 C ATOM 116 CD1 LEU A 9 3.877 -5.039 -2.718 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.071 -5.568 -0.285 1.00 0.00 C ATOM 0 H LEU A 9 -0.341 -4.126 -0.770 1.00 0.00 H new ATOM 0 HA LEU A 9 2.028 -4.263 0.982 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.951 -3.421 -1.932 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.276 -3.063 -0.842 1.00 0.00 H new ATOM 0 HG LEU A 9 2.341 -5.873 -1.494 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.330 -6.004 -2.946 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.180 -4.769 -3.511 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.656 -4.281 -2.646 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.520 -6.526 -0.547 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.856 -4.823 -0.156 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.512 -5.671 0.645 1.00 0.00 H new ATOM 129 N CYS A 10 1.326 -2.024 1.726 1.00 0.00 N ATOM 130 CA CYS A 10 0.957 -0.704 2.200 1.00 0.00 C ATOM 131 C CYS A 10 1.960 0.337 1.734 1.00 0.00 C ATOM 132 O CYS A 10 3.160 0.214 1.967 1.00 0.00 O ATOM 133 CB CYS A 10 0.841 -0.711 3.722 1.00 0.00 C ATOM 134 SG CYS A 10 -0.519 -1.755 4.340 1.00 0.00 S ATOM 0 H CYS A 10 1.770 -2.616 2.428 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.013 -0.439 1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.781 -1.061 4.149 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.693 0.310 4.072 1.00 0.00 H new ATOM 139 N HIS A 11 1.448 1.354 1.055 1.00 0.00 N ATOM 140 CA HIS A 11 2.265 2.434 0.521 1.00 0.00 C ATOM 141 C HIS A 11 1.351 3.523 -0.021 1.00 0.00 C ATOM 142 O HIS A 11 0.249 3.221 -0.475 1.00 0.00 O ATOM 143 CB HIS A 11 3.192 1.921 -0.599 1.00 0.00 C ATOM 144 CG HIS A 11 2.480 1.524 -1.866 1.00 0.00 C ATOM 145 ND1 HIS A 11 1.570 0.486 -1.935 1.00 0.00 N ATOM 146 CD2 HIS A 11 2.547 2.043 -3.115 1.00 0.00 C ATOM 147 CE1 HIS A 11 1.111 0.388 -3.169 1.00 0.00 C ATOM 148 NE2 HIS A 11 1.687 1.319 -3.903 1.00 0.00 N ATOM 0 H HIS A 11 0.452 1.453 0.859 1.00 0.00 H new ATOM 0 HA HIS A 11 2.890 2.834 1.319 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.920 2.697 -0.834 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.750 1.062 -0.226 1.00 0.00 H new ATOM 0 HD1 HIS A 11 1.296 -0.111 -1.155 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.162 2.872 -3.432 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.386 -0.333 -3.518 1.00 0.00 H new HETATM 156 N HYP A 12 1.778 4.793 0.013 1.00 0.00 N HETATM 157 CA HYP A 12 0.945 5.886 -0.503 1.00 0.00 C HETATM 158 C HYP A 12 0.688 5.737 -1.997 1.00 0.00 C HETATM 159 O HYP A 12 1.578 5.331 -2.743 1.00 0.00 O HETATM 160 CB HYP A 12 1.760 7.157 -0.245 1.00 0.00 C HETATM 161 CG HYP A 12 2.878 6.740 0.650 1.00 0.00 C HETATM 162 CD HYP A 12 3.101 5.274 0.449 1.00 0.00 C HETATM 163 OD1 HYP A 12 2.565 6.965 2.011 1.00 0.00 O HETATM 0 HD23 HYP A 12 3.425 4.786 1.368 1.00 0.00 H new HETATM 0 HD22 HYP A 12 3.868 5.082 -0.302 1.00 0.00 H new HETATM 0 HG HYP A 12 3.765 7.324 0.404 1.00 0.00 H new HETATM 0 HD1 HYP A 12 3.317 6.680 2.571 1.00 0.00 H new HETATM 0 HB3 HYP A 12 2.139 7.576 -1.177 1.00 0.00 H new HETATM 0 HB2 HYP A 12 1.148 7.927 0.225 1.00 0.00 H new HETATM 0 HA HYP A 12 -0.032 5.899 -0.019 1.00 0.00 H new ATOM 171 N CYS A 13 -0.526 6.063 -2.419 1.00 0.00 N ATOM 172 CA CYS A 13 -0.904 5.969 -3.830 1.00 0.00 C ATOM 173 C CYS A 13 -0.050 6.898 -4.689 1.00 0.00 C ATOM 174 O CYS A 13 0.288 6.574 -5.825 1.00 0.00 O ATOM 175 CB CYS A 13 -2.384 6.316 -4.021 1.00 0.00 C ATOM 176 SG CYS A 13 -3.555 4.977 -3.604 1.00 0.00 S ATOM 0 H CYS A 13 -1.270 6.396 -1.806 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.734 4.940 -4.146 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.619 7.187 -3.409 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.542 6.605 -5.060 1.00 0.00 H new HETATM 181 N NH2 A 14 0.297 8.057 -4.145 1.00 0.00 N TER 184 NH2 A 14