USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 82 hydrogens (38 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 2 DPN H2 : A 2 DPN N : A 0 CH4 C :(H bumps) USER MOD NoAdj-H: A 2 DPN H : A 2 DPN N : A 0 CH4 C :(H bumps) USER MOD NoAdj-H: A 5 DTR HN2 : A 5 DTR N : A 4 TYR C :(H bumps) USER MOD NoAdj-H: A 0 CH4 H : A 0 CH4 C : A 2 DPN N :(H bumps) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= -0.0242 (180deg=-0.317) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -140:sc= -0.538 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 4.011 -3.012 0.725 1.00 0.43 N HETATM 2 CA DPN A 2 3.590 -2.015 1.708 1.00 0.28 C HETATM 3 C DPN A 2 2.181 -1.531 1.382 1.00 0.44 C HETATM 4 O DPN A 2 1.905 -1.210 0.234 1.00 1.22 O HETATM 5 CB DPN A 2 3.773 -2.521 3.153 1.00 0.63 C HETATM 6 CG DPN A 2 5.010 -3.369 3.397 1.00 0.88 C HETATM 7 CD1 DPN A 2 6.297 -2.808 3.300 1.00 1.46 C HETATM 8 CD2 DPN A 2 4.868 -4.741 3.680 1.00 1.77 C HETATM 9 CE1 DPN A 2 7.433 -3.619 3.481 1.00 1.85 C HETATM 10 CE2 DPN A 2 6.002 -5.552 3.856 1.00 2.19 C HETATM 11 CZ DPN A 2 7.286 -4.991 3.754 1.00 1.94 C HETATM 0 HZ DPN A 2 8.167 -5.618 3.886 1.00 1.94 H new HETATM 0 HE2 DPN A 2 5.886 -6.614 4.071 1.00 2.19 H new HETATM 0 HE1 DPN A 2 8.429 -3.183 3.409 1.00 1.85 H new HETATM 0 HD2 DPN A 2 3.872 -5.177 3.763 1.00 1.77 H new HETATM 0 HD1 DPN A 2 6.414 -1.746 3.085 1.00 1.46 H new HETATM 0 HB3 DPN A 2 3.807 -1.659 3.820 1.00 0.63 H new HETATM 0 HB2 DPN A 2 2.894 -3.103 3.430 1.00 0.63 H new HETATM 0 HA DPN A 2 4.241 -1.143 1.644 1.00 0.28 H new ATOM 21 N CYS A 3 1.292 -1.379 2.364 1.00 0.33 N ATOM 22 CA CYS A 3 -0.075 -0.939 2.123 1.00 0.24 C ATOM 23 C CYS A 3 -0.254 0.517 2.555 1.00 0.30 C ATOM 24 O CYS A 3 -1.258 0.893 3.163 1.00 0.64 O ATOM 25 CB CYS A 3 -1.036 -1.901 2.816 1.00 0.39 C ATOM 26 SG CYS A 3 -1.434 -3.422 1.901 1.00 1.33 S ATOM 0 H CYS A 3 1.502 -1.558 3.346 1.00 0.33 H new ATOM 0 HA CYS A 3 -0.302 -0.962 1.057 1.00 0.24 H new ATOM 0 HB2 CYS A 3 -0.608 -2.181 3.779 1.00 0.39 H new ATOM 0 HB3 CYS A 3 -1.965 -1.370 3.022 1.00 0.39 H new ATOM 31 N TYR A 4 0.709 1.373 2.212 1.00 0.19 N ATOM 32 CA TYR A 4 0.770 2.716 2.744 1.00 0.26 C ATOM 33 C TYR A 4 0.001 3.626 1.801 1.00 0.27 C ATOM 34 O TYR A 4 0.539 4.183 0.850 1.00 0.63 O ATOM 35 CB TYR A 4 2.226 3.135 2.953 1.00 0.35 C ATOM 36 CG TYR A 4 2.357 4.302 3.905 1.00 0.40 C ATOM 37 CD1 TYR A 4 2.065 4.114 5.269 1.00 1.66 C ATOM 38 CD2 TYR A 4 2.764 5.565 3.440 1.00 1.76 C ATOM 39 CE1 TYR A 4 2.196 5.181 6.172 1.00 1.70 C ATOM 40 CE2 TYR A 4 2.909 6.635 4.340 1.00 1.76 C ATOM 41 CZ TYR A 4 2.632 6.444 5.715 1.00 0.55 C ATOM 42 OH TYR A 4 2.788 7.461 6.608 1.00 0.66 O ATOM 0 H TYR A 4 1.461 1.147 1.560 1.00 0.19 H new ATOM 0 HA TYR A 4 0.304 2.781 3.727 1.00 0.26 H new ATOM 0 HB2 TYR A 4 2.793 2.288 3.340 1.00 0.35 H new ATOM 0 HB3 TYR A 4 2.666 3.402 1.992 1.00 0.35 H new ATOM 0 HD1 TYR A 4 1.739 3.147 5.622 1.00 1.66 H new ATOM 0 HD2 TYR A 4 2.966 5.713 2.389 1.00 1.76 H new ATOM 0 HE1 TYR A 4 1.963 5.036 7.217 1.00 1.70 H new ATOM 0 HE2 TYR A 4 3.231 7.602 3.983 1.00 1.76 H new ATOM 0 HH TYR A 4 3.094 8.265 6.138 1.00 0.66 H new HETATM 52 N DTR A 5 -1.303 3.687 2.040 1.00 0.20 N HETATM 53 CA DTR A 5 -2.260 4.433 1.238 1.00 0.15 C HETATM 54 CB DTR A 5 -3.185 5.260 2.144 1.00 0.22 C HETATM 55 CG DTR A 5 -3.814 4.571 3.326 1.00 0.27 C HETATM 56 CD1 DTR A 5 -3.144 4.056 4.383 1.00 0.34 C HETATM 57 NE1 DTR A 5 -4.030 3.580 5.324 1.00 0.40 N HETATM 58 CE2 DTR A 5 -5.335 3.794 4.938 1.00 0.36 C HETATM 59 CZ2 DTR A 5 -6.568 3.535 5.555 1.00 0.40 C HETATM 60 CH2 DTR A 5 -7.754 3.868 4.880 1.00 0.40 C HETATM 61 CZ3 DTR A 5 -7.687 4.437 3.595 1.00 0.38 C HETATM 62 CE3 DTR A 5 -6.442 4.711 2.997 1.00 0.32 C HETATM 63 CD2 DTR A 5 -5.231 4.399 3.649 1.00 0.29 C HETATM 64 C DTR A 5 -3.035 3.482 0.338 1.00 0.13 C HETATM 65 O DTR A 5 -3.410 3.847 -0.770 1.00 0.21 O HETATM 0 HZ3 DTR A 5 -8.607 4.668 3.058 1.00 0.38 H new HETATM 0 HZ2 DTR A 5 -6.605 3.081 6.545 1.00 0.40 H new HETATM 0 HH2 DTR A 5 -8.721 3.687 5.349 1.00 0.40 H new HETATM 0 HE3 DTR A 5 -6.414 5.174 2.010 1.00 0.32 H new HETATM 0 HE1 DTR A 5 -3.755 3.127 6.195 1.00 0.40 H new HETATM 0 HD1 DTR A 5 -2.059 4.023 4.476 1.00 0.34 H new HETATM 0 HB3 DTR A 5 -2.614 6.110 2.517 1.00 0.22 H new HETATM 0 HB2 DTR A 5 -3.987 5.662 1.525 1.00 0.22 H new HETATM 0 HA DTR A 5 -1.729 5.135 0.595 1.00 0.15 H new HETATM 0 H DTR A 5 -1.319 3.765 3.057 1.00 0.20 H new ATOM 76 N LYS A 6 -3.221 2.236 0.784 1.00 0.19 N ATOM 77 CA LYS A 6 -3.785 1.147 -0.007 1.00 0.25 C ATOM 78 C LYS A 6 -2.992 0.859 -1.281 1.00 0.20 C ATOM 79 O LYS A 6 -3.492 0.171 -2.163 1.00 0.26 O ATOM 80 CB LYS A 6 -5.265 1.393 -0.333 1.00 0.34 C ATOM 81 CG LYS A 6 -6.083 1.786 0.897 1.00 0.36 C ATOM 82 CD LYS A 6 -5.832 0.814 2.055 1.00 0.45 C ATOM 83 CE LYS A 6 -6.753 1.114 3.241 1.00 0.60 C ATOM 84 NZ LYS A 6 -8.187 0.999 2.901 1.00 1.07 N ATOM 0 H LYS A 6 -2.975 1.953 1.733 1.00 0.19 H new ATOM 0 HA LYS A 6 -3.712 0.257 0.618 1.00 0.25 H new ATOM 0 HB2 LYS A 6 -5.342 2.181 -1.082 1.00 0.34 H new ATOM 0 HB3 LYS A 6 -5.690 0.492 -0.774 1.00 0.34 H new ATOM 0 HG2 LYS A 6 -5.822 2.799 1.204 1.00 0.36 H new ATOM 0 HG3 LYS A 6 -7.144 1.793 0.646 1.00 0.36 H new ATOM 0 HD2 LYS A 6 -5.994 -0.209 1.716 1.00 0.45 H new ATOM 0 HD3 LYS A 6 -4.792 0.884 2.373 1.00 0.45 H new ATOM 0 HE2 LYS A 6 -6.522 0.428 4.056 1.00 0.60 H new ATOM 0 HE3 LYS A 6 -6.551 2.121 3.605 1.00 0.60 H new ATOM 0 HZ1 LYS A 6 -8.749 0.960 3.775 1.00 1.07 H new ATOM 0 HZ2 LYS A 6 -8.478 1.825 2.339 1.00 1.07 H new ATOM 0 HZ3 LYS A 6 -8.344 0.132 2.349 1.00 1.07 H new ATOM 98 N THR A 7 -1.750 1.334 -1.363 1.00 0.12 N ATOM 99 CA THR A 7 -0.872 1.040 -2.485 1.00 0.14 C ATOM 100 C THR A 7 -0.663 -0.472 -2.605 1.00 0.16 C ATOM 101 O THR A 7 -0.734 -1.010 -3.704 1.00 0.27 O ATOM 102 CB THR A 7 0.399 1.883 -2.331 1.00 0.17 C ATOM 103 OG1 THR A 7 1.197 1.863 -3.491 1.00 0.24 O ATOM 104 CG2 THR A 7 1.204 1.374 -1.159 1.00 0.20 C ATOM 0 H THR A 7 -1.328 1.932 -0.653 1.00 0.12 H new ATOM 0 HA THR A 7 -1.309 1.324 -3.442 1.00 0.14 H new ATOM 0 HB THR A 7 0.089 2.914 -2.161 1.00 0.17 H new ATOM 0 HG1 THR A 7 1.995 2.414 -3.349 1.00 0.24 H new ATOM 0 HG21 THR A 7 2.108 1.974 -1.050 1.00 0.20 H new ATOM 0 HG22 THR A 7 0.608 1.447 -0.249 1.00 0.20 H new ATOM 0 HG23 THR A 7 1.478 0.333 -1.331 1.00 0.20 H new ATOM 112 N CYS A 8 -0.473 -1.133 -1.459 1.00 0.21 N ATOM 113 CA CYS A 8 -0.306 -2.566 -1.277 1.00 0.16 C ATOM 114 C CYS A 8 0.554 -3.153 -2.381 1.00 0.12 C ATOM 115 O CYS A 8 0.054 -3.897 -3.222 1.00 0.18 O ATOM 116 CB CYS A 8 -1.672 -3.225 -1.177 1.00 0.23 C ATOM 117 SG CYS A 8 -2.611 -2.827 0.330 1.00 0.46 S ATOM 0 H CYS A 8 -0.430 -0.635 -0.570 1.00 0.21 H new ATOM 0 HA CYS A 8 0.224 -2.762 -0.345 1.00 0.16 H new ATOM 0 HB2 CYS A 8 -2.264 -2.932 -2.044 1.00 0.23 H new ATOM 0 HB3 CYS A 8 -1.542 -4.306 -1.231 1.00 0.23 H new ATOM 122 N THR A 9 1.826 -2.753 -2.346 1.00 0.15 N ATOM 123 CA THR A 9 2.806 -3.013 -3.385 1.00 0.20 C ATOM 124 C THR A 9 3.250 -4.484 -3.423 1.00 0.53 C ATOM 125 O THR A 9 4.460 -4.686 -3.670 1.00 1.22 O ATOM 126 CB THR A 9 4.001 -2.058 -3.193 1.00 0.66 C ATOM 127 OG1 THR A 9 4.841 -2.480 -2.140 1.00 1.50 O ATOM 128 CG2 THR A 9 3.638 -0.608 -2.894 1.00 0.29 C ATOM 129 OXT THR A 9 2.424 -5.384 -3.156 1.00 1.47 O ATOM 0 H THR A 9 2.209 -2.221 -1.564 1.00 0.15 H new ATOM 0 HA THR A 9 2.344 -2.825 -4.354 1.00 0.20 H new ATOM 0 HB THR A 9 4.497 -2.097 -4.163 1.00 0.66 H new ATOM 0 HG1 THR A 9 5.141 -1.700 -1.628 1.00 1.50 H new ATOM 0 HG21 THR A 9 4.549 -0.022 -2.777 1.00 0.29 H new ATOM 0 HG22 THR A 9 3.049 -0.203 -3.717 1.00 0.29 H new ATOM 0 HG23 THR A 9 3.055 -0.561 -1.974 1.00 0.29 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 4.326 -5.271 -0.168 1.00 1.20 C HETATM 139 CB1 CH4 A 0 5.757 -5.604 0.292 1.00 1.42 C HETATM 140 NG1 CH4 A 0 6.662 -4.447 0.402 1.00 1.34 N HETATM 141 CD1 CH4 A 0 7.078 -3.945 -0.918 1.00 1.39 C HETATM 142 CE1 CH4 A 0 8.559 -4.224 -1.150 1.00 2.24 C HETATM 143 NZ1 CH4 A 0 9.350 -3.713 -0.020 1.00 3.21 N HETATM 144 CB2 CH4 A 0 3.662 -6.646 -0.144 1.00 1.66 C HETATM 145 NG2 CH4 A 0 2.279 -6.619 -0.640 1.00 1.84 N HETATM 146 CD2 CH4 A 0 1.559 -7.741 -0.010 1.00 2.26 C HETATM 147 CE2 CH4 A 0 0.140 -7.889 -0.545 1.00 2.94 C HETATM 148 NZ2 CH4 A 0 -0.497 -6.571 -0.688 1.00 3.98 N HETATM 149 C CH4 A 0 3.594 -4.279 0.746 1.00 0.89 C HETATM 150 O CH4 A 0 2.706 -4.648 1.516 1.00 1.15 O HETATM 0 HZ22 CH4 A 0 -1.453 -6.502 -1.037 1.00 3.98 H new HETATM 0 HZ21 CH4 A 0 0.017 -5.726 -0.439 1.00 3.98 H new HETATM 0 HZ12 CH4 A 0 10.364 -3.819 -0.018 1.00 3.21 H new HETATM 0 HZ11 CH4 A 0 8.884 -3.252 0.762 1.00 3.21 H new HETATM 0 HE23 CH4 A 0 0.160 -8.396 -1.510 1.00 2.94 H new HETATM 0 HE22 CH4 A 0 -0.447 -8.512 0.131 1.00 2.94 H new HETATM 0 HE13 CH4 A 0 8.722 -5.296 -1.264 1.00 2.24 H new HETATM 0 HE12 CH4 A 0 8.886 -3.752 -2.076 1.00 2.24 H new HETATM 0 HD23 CH4 A 0 2.109 -8.666 -0.183 1.00 2.26 H new HETATM 0 HD22 CH4 A 0 1.524 -7.588 1.069 1.00 2.26 H new HETATM 0 HD13 CH4 A 0 6.485 -4.421 -1.699 1.00 1.39 H new HETATM 0 HD12 CH4 A 0 6.889 -2.874 -0.983 1.00 1.39 H new HETATM 0 HB23 CH4 A 0 4.247 -7.338 -0.750 1.00 1.66 H new HETATM 0 HB22 CH4 A 0 3.670 -7.031 0.876 1.00 1.66 H new HETATM 0 HB13 CH4 A 0 5.705 -6.098 1.262 1.00 1.42 H new HETATM 0 HB12 CH4 A 0 6.190 -6.319 -0.407 1.00 1.42 H new HETATM 0 HG2 CH4 A 0 1.888 -5.947 -1.300 1.00 1.84 H new HETATM 0 HG1 CH4 A 0 6.965 -4.042 1.288 1.00 1.34 H new HETATM 0 HA CH4 A 0 4.307 -4.771 -1.136 1.00 1.20 H new