USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 65 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 O :(NH2R) USER MOD NoAdj-H: A 1 ASN H2 : A 1 ASN N : A 15 GLY O :(NH2R) USER MOD NoAdj-H: A 12 HYP H : A 12 HYP N : A 11 HIS C :(H bumps) USER MOD Single : A 1 ASN : amide:sc=-0.00947 X(o=-0.0095,f=-0.0095) USER MOD Single : A 1 ASN N :NH3+ -121:sc= -15.1! (180deg=-15.2!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= -23.2! (180deg=-23.7!) USER MOD Single : A 11 HIS : no HD1:sc= -0.477 X(o=-0.48,f=-0.83) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 7.950 -2.427 -6.241 1.00 1.74 N ATOM 2 CA ASN A 1 7.388 -3.386 -6.812 1.00 2.02 C ATOM 3 C ASN A 1 6.054 -3.470 -7.184 1.00 1.48 C ATOM 4 O ASN A 1 5.533 -3.990 -8.054 1.00 1.77 O ATOM 5 CB ASN A 1 7.745 -4.167 -6.108 1.00 2.31 C ATOM 6 CG ASN A 1 7.530 -4.659 -5.704 1.00 2.76 C ATOM 7 OD1 ASN A 1 7.553 -4.530 -5.617 1.00 3.26 O ATOM 8 ND2 ASN A 1 7.323 -5.226 -5.453 1.00 3.30 N ATOM 0 H3 ASN A 1 8.730 -2.079 -6.834 1.00 1.74 H new ATOM 0 HA ASN A 1 7.634 -3.391 -7.874 1.00 2.02 H new ATOM 0 HB2 ASN A 1 8.451 -4.708 -6.738 1.00 2.31 H new ATOM 0 HB3 ASN A 1 8.332 -3.568 -5.412 1.00 2.31 H new ATOM 0 HD21 ASN A 1 7.134 -5.302 -4.454 1.00 3.30 H new ATOM 0 HD22 ASN A 1 7.189 -6.034 -6.061 1.00 3.30 H new ATOM 15 N GLY A 2 5.500 -2.956 -6.514 1.00 0.78 N ATOM 16 CA GLY A 2 4.227 -2.982 -6.783 1.00 0.33 C ATOM 17 C GLY A 2 3.394 -2.280 -5.750 1.00 0.26 C ATOM 18 O GLY A 2 3.924 -1.691 -4.818 1.00 0.33 O ATOM 0 HA2 GLY A 2 4.057 -2.518 -7.755 1.00 0.33 H new ATOM 0 HA3 GLY A 2 3.899 -4.019 -6.863 1.00 0.33 H new ATOM 22 N VAL A 3 2.096 -2.345 -5.907 1.00 0.22 N ATOM 23 CA VAL A 3 1.185 -1.715 -4.972 1.00 0.19 C ATOM 24 C VAL A 3 0.717 -2.718 -3.932 1.00 0.14 C ATOM 25 O VAL A 3 0.376 -3.848 -4.256 1.00 0.22 O ATOM 26 CB VAL A 3 -0.037 -1.110 -5.681 1.00 0.30 C ATOM 27 CG1 VAL A 3 -0.816 -0.808 -5.270 1.00 1.15 C ATOM 28 CG2 VAL A 3 -0.029 -0.369 -6.243 1.00 1.17 C ATOM 0 H VAL A 3 1.639 -2.831 -6.679 1.00 0.22 H new ATOM 0 HA VAL A 3 1.732 -0.907 -4.486 1.00 0.19 H new ATOM 0 HB VAL A 3 0.009 -2.118 -6.094 1.00 0.30 H new ATOM 0 HG11 VAL A 3 -1.505 -0.432 -6.027 1.00 1.15 H new ATOM 0 HG12 VAL A 3 -1.284 -1.630 -4.729 1.00 1.15 H new ATOM 0 HG13 VAL A 3 -0.572 -0.007 -4.572 1.00 1.15 H new ATOM 0 HG21 VAL A 3 -1.040 -0.172 -6.599 1.00 1.17 H new ATOM 0 HG22 VAL A 3 0.339 0.499 -5.696 1.00 1.17 H new ATOM 0 HG23 VAL A 3 0.624 -0.565 -7.094 1.00 1.17 H new ATOM 31 N CYS A 4 0.712 -2.298 -2.688 1.00 0.09 N ATOM 32 CA CYS A 4 0.295 -3.150 -1.593 1.00 0.12 C ATOM 33 C CYS A 4 -0.791 -2.468 -0.779 1.00 0.05 C ATOM 34 O CYS A 4 -0.645 -1.317 -0.374 1.00 0.09 O ATOM 35 CB CYS A 4 1.485 -3.479 -0.703 1.00 0.24 C ATOM 36 SG CYS A 4 2.800 -3.989 -1.317 1.00 0.81 S ATOM 0 H CYS A 4 0.995 -1.360 -2.405 1.00 0.09 H new ATOM 0 HA CYS A 4 -0.105 -4.076 -2.005 1.00 0.12 H new ATOM 0 HB2 CYS A 4 1.722 -2.578 -0.136 1.00 0.24 H new ATOM 0 HB3 CYS A 4 1.153 -4.229 0.015 1.00 0.24 H new ATOM 41 N CYS A 5 -1.877 -3.173 -0.539 1.00 0.08 N ATOM 42 CA CYS A 5 -2.978 -2.628 0.225 1.00 0.15 C ATOM 43 C CYS A 5 -2.981 -3.230 1.615 1.00 0.22 C ATOM 44 O CYS A 5 -3.000 -4.444 1.777 1.00 0.26 O ATOM 45 CB CYS A 5 -4.300 -2.906 -0.482 1.00 0.24 C ATOM 46 SG CYS A 5 -4.387 -2.317 -2.127 1.00 0.37 S ATOM 0 H CYS A 5 -2.020 -4.129 -0.864 1.00 0.08 H new ATOM 0 HA CYS A 5 -2.856 -1.548 0.309 1.00 0.15 H new ATOM 0 HB2 CYS A 5 -4.475 -3.982 -0.486 1.00 0.24 H new ATOM 0 HB3 CYS A 5 -5.107 -2.454 0.095 1.00 0.24 H new ATOM 51 N GLY A 6 -2.934 -2.374 2.610 1.00 0.29 N ATOM 52 CA GLY A 6 -2.907 -2.841 3.978 1.00 0.38 C ATOM 53 C GLY A 6 -4.090 -2.415 4.781 1.00 0.47 C ATOM 54 O GLY A 6 -5.132 -2.970 4.692 1.00 0.61 O ATOM 0 H GLY A 6 -2.914 -1.360 2.501 1.00 0.29 H new ATOM 0 HA2 GLY A 6 -2.851 -3.930 3.980 1.00 0.38 H new ATOM 0 HA3 GLY A 6 -2.001 -2.474 4.460 1.00 0.38 H new ATOM 58 N TYR A 7 -3.915 -1.432 5.572 1.00 0.61 N ATOM 59 CA TYR A 7 -4.948 -0.905 6.427 1.00 0.77 C ATOM 60 C TYR A 7 -5.977 -0.070 5.683 1.00 0.67 C ATOM 61 O TYR A 7 -6.165 1.100 5.958 1.00 0.72 O ATOM 62 CB TYR A 7 -4.332 -0.108 7.530 1.00 0.97 C ATOM 63 CG TYR A 7 -3.166 0.698 7.123 1.00 0.96 C ATOM 64 CD1 TYR A 7 -2.668 1.161 6.873 1.00 1.49 C ATOM 65 CD2 TYR A 7 -2.560 0.992 6.995 1.00 1.67 C ATOM 66 CE1 TYR A 7 -1.602 1.889 6.509 1.00 1.56 C ATOM 67 CE2 TYR A 7 -1.494 1.719 6.631 1.00 1.76 C ATOM 68 CZ TYR A 7 -1.019 2.165 6.389 1.00 1.20 C ATOM 69 OH TYR A 7 0.042 2.889 6.024 1.00 1.38 O ATOM 0 H TYR A 7 -3.025 -0.942 5.660 1.00 0.61 H new ATOM 0 HA TYR A 7 -5.487 -1.759 6.837 1.00 0.77 H new ATOM 0 HB2 TYR A 7 -5.089 0.556 7.948 1.00 0.97 H new ATOM 0 HB3 TYR A 7 -4.028 -0.787 8.327 1.00 0.97 H new ATOM 0 HD1 TYR A 7 -3.384 1.803 6.382 1.00 1.49 H new ATOM 0 HD2 TYR A 7 -1.987 0.259 7.543 1.00 1.67 H new ATOM 0 HE1 TYR A 7 -2.172 2.632 5.971 1.00 1.56 H new ATOM 0 HE2 TYR A 7 -0.776 1.080 7.124 1.00 1.76 H new ATOM 0 HH TYR A 7 0.857 2.480 6.383 1.00 1.38 H new ATOM 75 N LYS A 8 -6.626 -0.695 4.735 1.00 0.60 N ATOM 76 CA LYS A 8 -7.643 -0.061 3.908 1.00 0.56 C ATOM 77 C LYS A 8 -7.054 1.070 3.105 1.00 0.39 C ATOM 78 O LYS A 8 -7.737 2.021 2.763 1.00 0.35 O ATOM 79 CB LYS A 8 -8.828 0.438 4.740 1.00 0.67 C ATOM 80 CG LYS A 8 -9.367 0.361 5.229 1.00 1.43 C ATOM 81 CD LYS A 8 -10.320 0.651 5.751 1.00 1.82 C ATOM 82 CE LYS A 8 -10.719 0.789 6.110 1.00 2.49 C ATOM 83 NZ LYS A 8 -10.870 0.973 6.136 1.00 3.29 N ATOM 0 H LYS A 8 -6.466 -1.676 4.505 1.00 0.60 H new ATOM 0 HA LYS A 8 -8.017 -0.821 3.222 1.00 0.56 H new ATOM 0 HB2 LYS A 8 -8.333 1.292 5.202 1.00 0.67 H new ATOM 0 HB3 LYS A 8 -9.431 0.825 3.918 1.00 0.67 H new ATOM 0 HG2 LYS A 8 -9.661 -0.652 4.955 1.00 1.43 H new ATOM 0 HG3 LYS A 8 -8.740 0.282 6.117 1.00 1.43 H new ATOM 0 HD2 LYS A 8 -10.486 1.523 5.119 1.00 1.82 H new ATOM 0 HD3 LYS A 8 -10.892 -0.170 5.319 1.00 1.82 H new ATOM 0 HE2 LYS A 8 -11.386 -0.072 6.076 1.00 2.49 H new ATOM 0 HE3 LYS A 8 -10.205 0.757 7.071 1.00 2.49 H new ATOM 0 HZ1 LYS A 8 -11.554 0.757 6.889 1.00 3.29 H new ATOM 0 HZ2 LYS A 8 -10.335 1.828 6.390 1.00 3.29 H new ATOM 0 HZ3 LYS A 8 -11.378 1.134 5.243 1.00 3.29 H new ATOM 86 N LEU A 9 -5.779 0.942 2.798 1.00 0.35 N ATOM 87 CA LEU A 9 -5.072 1.923 2.028 1.00 0.25 C ATOM 88 C LEU A 9 -3.962 1.246 1.246 1.00 0.19 C ATOM 89 O LEU A 9 -3.168 0.493 1.800 1.00 0.27 O ATOM 90 CB LEU A 9 -4.505 2.999 2.932 1.00 0.37 C ATOM 91 CG LEU A 9 -3.778 4.119 2.221 1.00 0.42 C ATOM 92 CD1 LEU A 9 -4.724 4.884 1.334 1.00 0.42 C ATOM 93 CD2 LEU A 9 -3.137 5.041 3.219 1.00 0.61 C ATOM 0 H LEU A 9 -5.208 0.146 3.082 1.00 0.35 H new ATOM 0 HA LEU A 9 -5.763 2.397 1.331 1.00 0.25 H new ATOM 0 HB2 LEU A 9 -5.320 3.428 3.515 1.00 0.37 H new ATOM 0 HB3 LEU A 9 -3.819 2.533 3.639 1.00 0.37 H new ATOM 0 HG LEU A 9 -2.998 3.683 1.597 1.00 0.42 H new ATOM 0 HD11 LEU A 9 -4.183 5.686 0.831 1.00 0.42 H new ATOM 0 HD12 LEU A 9 -5.150 4.211 0.590 1.00 0.42 H new ATOM 0 HD13 LEU A 9 -5.525 5.310 1.938 1.00 0.42 H new ATOM 0 HD21 LEU A 9 -2.618 5.842 2.693 1.00 0.61 H new ATOM 0 HD22 LEU A 9 -3.904 5.469 3.864 1.00 0.61 H new ATOM 0 HD23 LEU A 9 -2.423 4.482 3.825 1.00 0.61 H new ATOM 105 N CYS A 10 -3.917 1.498 -0.036 1.00 0.11 N ATOM 106 CA CYS A 10 -2.910 0.901 -0.887 1.00 0.08 C ATOM 107 C CYS A 10 -1.731 1.844 -1.055 1.00 0.12 C ATOM 108 O CYS A 10 -1.904 3.041 -1.261 1.00 0.18 O ATOM 109 CB CYS A 10 -3.506 0.540 -2.242 1.00 0.16 C ATOM 110 SG CYS A 10 -5.020 -0.464 -2.140 1.00 0.21 S ATOM 0 H CYS A 10 -4.568 2.116 -0.520 1.00 0.11 H new ATOM 0 HA CYS A 10 -2.553 -0.014 -0.414 1.00 0.08 H new ATOM 0 HB2 CYS A 10 -3.727 1.458 -2.787 1.00 0.16 H new ATOM 0 HB3 CYS A 10 -2.760 -0.003 -2.822 1.00 0.16 H new ATOM 115 N HIS A 11 -0.536 1.294 -0.958 1.00 0.12 N ATOM 116 CA HIS A 11 0.686 2.062 -1.094 1.00 0.20 C ATOM 117 C HIS A 11 1.750 1.221 -1.759 1.00 0.10 C ATOM 118 O HIS A 11 1.771 0.021 -1.578 1.00 0.19 O ATOM 119 CB HIS A 11 1.166 2.539 0.264 1.00 0.36 C ATOM 120 CG HIS A 11 1.813 2.352 0.911 1.00 1.03 C ATOM 121 ND1 HIS A 11 2.207 2.429 0.968 1.00 2.04 N ATOM 122 CD2 HIS A 11 2.134 2.091 1.535 1.00 1.81 C ATOM 123 CE1 HIS A 11 2.740 2.226 1.595 1.00 2.78 C ATOM 124 NE2 HIS A 11 2.707 2.019 1.948 1.00 2.61 N ATOM 0 H HIS A 11 -0.385 0.301 -0.782 1.00 0.12 H new ATOM 0 HA HIS A 11 0.485 2.935 -1.714 1.00 0.20 H new ATOM 0 HB2 HIS A 11 1.353 3.595 0.069 1.00 0.36 H new ATOM 0 HB3 HIS A 11 0.249 2.481 0.851 1.00 0.36 H new ATOM 0 HD2 HIS A 11 1.344 1.575 2.061 1.00 1.81 H new ATOM 0 HE1 HIS A 11 3.739 2.599 1.426 1.00 2.78 H new ATOM 0 HE2 HIS A 11 3.137 1.661 2.801 1.00 2.61 H new HETATM 127 N HYP A 12 2.642 1.823 -2.540 1.00 0.16 N HETATM 128 CA HYP A 12 3.695 1.079 -3.212 1.00 0.24 C HETATM 129 C HYP A 12 4.640 0.437 -2.244 1.00 0.30 C HETATM 130 O HYP A 12 5.081 1.069 -1.304 1.00 0.37 O HETATM 131 CB HYP A 12 4.395 2.139 -4.013 1.00 0.43 C HETATM 132 CG HYP A 12 3.326 3.091 -4.335 1.00 0.49 C HETATM 133 CD HYP A 12 2.376 3.098 -3.205 1.00 0.34 C HETATM 134 OD1 HYP A 12 2.636 2.696 -5.472 1.00 0.66 O HETATM 0 HD23 HYP A 12 1.343 3.166 -3.547 1.00 0.34 H new HETATM 0 HD22 HYP A 12 2.548 3.944 -2.539 1.00 0.34 H new HETATM 0 HG HYP A 12 3.762 4.074 -4.510 1.00 0.49 H new HETATM 0 HD1 HYP A 12 1.927 3.344 -5.666 1.00 0.66 H new HETATM 0 HB3 HYP A 12 5.194 2.611 -3.441 1.00 0.43 H new HETATM 0 HB2 HYP A 12 4.849 1.726 -4.914 1.00 0.43 H new HETATM 0 HA HYP A 12 3.306 0.256 -3.812 1.00 0.24 H new ATOM 142 N CYS A 13 4.929 -0.818 -2.481 1.00 0.40 N ATOM 143 CA CYS A 13 5.809 -1.568 -1.638 1.00 0.61 C ATOM 144 C CYS A 13 7.152 -1.388 -2.017 1.00 0.93 C ATOM 145 O CYS A 13 7.521 -1.337 -1.725 1.00 1.84 O ATOM 146 CB CYS A 13 5.538 -3.006 -1.633 1.00 0.51 C ATOM 147 SG CYS A 13 4.200 -3.315 -1.201 1.00 1.33 S ATOM 0 H CYS A 13 4.555 -1.346 -3.270 1.00 0.40 H new ATOM 0 HA CYS A 13 5.628 -1.180 -0.635 1.00 0.61 H new ATOM 0 HB2 CYS A 13 5.694 -3.405 -2.635 1.00 0.51 H new ATOM 0 HB3 CYS A 13 6.252 -3.504 -0.977 1.00 0.51 H new ATOM 152 N ALA A 14 7.875 -1.285 -2.675 1.00 0.71 N ATOM 153 CA ALA A 14 9.175 -1.104 -3.096 1.00 0.94 C ATOM 154 C ALA A 14 9.469 -1.221 -4.119 1.00 1.21 C ATOM 155 O ALA A 14 10.232 -1.674 -4.253 1.00 1.55 O ATOM 156 CB ALA A 14 10.110 -1.677 -2.728 1.00 1.29 C ATOM 0 HA ALA A 14 8.989 -0.125 -2.655 1.00 0.94 H new ATOM 0 HB1 ALA A 14 10.992 -1.307 -3.250 1.00 1.29 H new ATOM 0 HB2 ALA A 14 10.232 -1.524 -1.656 1.00 1.29 H new ATOM 0 HB3 ALA A 14 9.988 -2.741 -2.931 1.00 1.29 H new ATOM 162 N GLY A 15 8.852 -0.805 -4.835 1.00 1.72 N ATOM 163 CA GLY A 15 9.050 -0.858 -5.839 1.00 2.47 C ATOM 164 C GLY A 15 8.498 -1.825 -6.500 1.00 2.48 C ATOM 165 O GLY A 15 8.571 -2.023 -7.230 1.00 3.31 O ATOM 0 HA2 GLY A 15 8.741 0.083 -6.295 1.00 2.47 H new ATOM 0 HA3 GLY A 15 10.130 -0.934 -5.967 1.00 2.47 H new TER 169 GLY A 15