USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 168 hydrogens (0 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 6 CYS SG : rot 70:sc= 0.837 USER MOD Set 1.2: A 9 CYS SG : rot -35:sc= 0.606 USER MOD Set 1.3: A 22 HIS : no HD1:sc= 0.11 K(o=2.3,f=0.97) USER MOD Set 1.4: A 26 CYS SG : rot 156:sc= 0.775 USER MOD Single : A 5 CYS SG : rot -56:sc= 0.614 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -3.11! K(o=-3.1!,f=-0.68) USER MOD Single : A 16 MET CE :methyl -147:sc= -0.578 (180deg=-1.98!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.249 USER MOD Single : A 20 GLN : amide:sc= -0.823 K(o=-0.82,f=0) USER MOD Single : A 24 MET CE :methyl -177:sc= -3.81! (180deg=-4.02!) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 4 -7.432 -1.946 -0.938 1.00 0.35 N ATOM 38 CA PHE A 4 -6.243 -1.967 -1.773 1.00 0.34 C ATOM 39 C PHE A 4 -5.137 -2.782 -1.117 1.00 0.40 C ATOM 40 O PHE A 4 -5.158 -3.017 0.090 1.00 0.69 O ATOM 41 CB PHE A 4 -5.759 -0.540 -2.056 1.00 0.43 C ATOM 42 CG PHE A 4 -6.722 0.270 -2.883 1.00 0.44 C ATOM 43 CD1 PHE A 4 -7.028 -0.110 -4.180 1.00 0.69 C ATOM 44 CD2 PHE A 4 -7.329 1.403 -2.363 1.00 0.47 C ATOM 45 CE1 PHE A 4 -7.919 0.622 -4.941 1.00 0.75 C ATOM 46 CE2 PHE A 4 -8.222 2.134 -3.119 1.00 0.58 C ATOM 47 CZ PHE A 4 -8.514 1.747 -4.410 1.00 0.63 C ATOM 0 HA PHE A 4 -6.501 -2.440 -2.720 1.00 0.34 H new ATOM 0 HB2 PHE A 4 -5.587 -0.029 -1.109 1.00 0.43 H new ATOM 0 HB3 PHE A 4 -4.800 -0.586 -2.572 1.00 0.43 H new ATOM 0 HD1 PHE A 4 -6.564 -0.990 -4.601 1.00 0.69 H new ATOM 0 HD2 PHE A 4 -7.100 1.717 -1.355 1.00 0.47 H new ATOM 0 HE1 PHE A 4 -8.149 0.314 -5.950 1.00 0.75 H new ATOM 0 HE2 PHE A 4 -8.693 3.011 -2.699 1.00 0.58 H new ATOM 0 HZ PHE A 4 -9.207 2.324 -5.004 1.00 0.63 H new ATOM 57 N CYS A 5 -4.180 -3.216 -1.920 1.00 0.23 N ATOM 58 CA CYS A 5 -3.058 -3.991 -1.424 1.00 0.22 C ATOM 59 C CYS A 5 -1.773 -3.526 -2.089 1.00 0.22 C ATOM 60 O CYS A 5 -1.778 -3.140 -3.258 1.00 0.25 O ATOM 61 CB CYS A 5 -3.275 -5.488 -1.688 1.00 0.25 C ATOM 62 SG CYS A 5 -1.892 -6.548 -1.187 1.00 1.61 S ATOM 0 H CYS A 5 -4.159 -3.043 -2.925 1.00 0.23 H new ATOM 0 HA CYS A 5 -2.980 -3.838 -0.348 1.00 0.22 H new ATOM 0 HB2 CYS A 5 -4.173 -5.811 -1.161 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -3.461 -5.633 -2.752 1.00 0.25 H new ATOM 0 HG CYS A 5 -0.803 -6.145 -1.771 1.00 1.61 H new ATOM 68 N CYS A 6 -0.683 -3.537 -1.330 1.00 0.22 N ATOM 69 CA CYS A 6 0.632 -3.237 -1.877 1.00 0.24 C ATOM 70 C CYS A 6 1.027 -4.307 -2.898 1.00 0.30 C ATOM 71 O CYS A 6 0.811 -5.499 -2.669 1.00 0.36 O ATOM 72 CB CYS A 6 1.675 -3.148 -0.755 1.00 0.26 C ATOM 73 SG CYS A 6 3.377 -3.006 -1.344 1.00 0.37 S ATOM 0 H CYS A 6 -0.686 -3.751 -0.333 1.00 0.22 H new ATOM 0 HA CYS A 6 0.593 -2.270 -2.379 1.00 0.24 H new ATOM 0 HB2 CYS A 6 1.446 -2.287 -0.127 1.00 0.26 H new ATOM 0 HB3 CYS A 6 1.592 -4.033 -0.125 1.00 0.26 H new ATOM 0 HG CYS A 6 3.553 -1.837 -1.885 1.00 0.37 H new ATOM 78 N PRO A 7 1.586 -3.891 -4.046 1.00 0.39 N ATOM 79 CA PRO A 7 1.941 -4.808 -5.140 1.00 0.51 C ATOM 80 C PRO A 7 3.186 -5.655 -4.851 1.00 0.62 C ATOM 81 O PRO A 7 3.606 -6.454 -5.689 1.00 0.89 O ATOM 82 CB PRO A 7 2.202 -3.864 -6.314 1.00 0.60 C ATOM 83 CG PRO A 7 2.644 -2.591 -5.680 1.00 0.61 C ATOM 84 CD PRO A 7 1.885 -2.486 -4.388 1.00 0.48 C ATOM 0 HA PRO A 7 1.153 -5.540 -5.315 1.00 0.51 H new ATOM 0 HB2 PRO A 7 2.967 -4.262 -6.980 1.00 0.60 H new ATOM 0 HB3 PRO A 7 1.303 -3.718 -6.913 1.00 0.60 H new ATOM 0 HG2 PRO A 7 3.719 -2.597 -5.501 1.00 0.61 H new ATOM 0 HG3 PRO A 7 2.433 -1.739 -6.327 1.00 0.61 H new ATOM 0 HD2 PRO A 7 2.479 -2.002 -3.612 1.00 0.48 H new ATOM 0 HD3 PRO A 7 0.974 -1.899 -4.505 1.00 0.48 H new ATOM 92 N LYS A 8 3.780 -5.488 -3.674 1.00 0.50 N ATOM 93 CA LYS A 8 4.948 -6.275 -3.297 1.00 0.67 C ATOM 94 C LYS A 8 4.634 -7.103 -2.058 1.00 0.67 C ATOM 95 O LYS A 8 4.363 -8.301 -2.150 1.00 1.05 O ATOM 96 CB LYS A 8 6.164 -5.379 -3.038 1.00 0.81 C ATOM 97 CG LYS A 8 6.662 -4.617 -4.254 1.00 1.10 C ATOM 98 CD LYS A 8 7.778 -3.657 -3.874 1.00 1.30 C ATOM 99 CE LYS A 8 8.338 -2.934 -5.087 1.00 1.84 C ATOM 100 NZ LYS A 8 9.359 -1.920 -4.709 1.00 2.32 N ATOM 0 H LYS A 8 3.474 -4.818 -2.968 1.00 0.50 H new ATOM 0 HA LYS A 8 5.193 -6.940 -4.126 1.00 0.67 H new ATOM 0 HB2 LYS A 8 5.911 -4.663 -2.256 1.00 0.81 H new ATOM 0 HB3 LYS A 8 6.977 -5.995 -2.654 1.00 0.81 H new ATOM 0 HG2 LYS A 8 7.022 -5.319 -5.006 1.00 1.10 H new ATOM 0 HG3 LYS A 8 5.838 -4.063 -4.703 1.00 1.10 H new ATOM 0 HD2 LYS A 8 7.401 -2.927 -3.158 1.00 1.30 H new ATOM 0 HD3 LYS A 8 8.577 -4.207 -3.378 1.00 1.30 H new ATOM 0 HE2 LYS A 8 8.782 -3.660 -5.768 1.00 1.84 H new ATOM 0 HE3 LYS A 8 7.525 -2.447 -5.626 1.00 1.84 H new ATOM 0 HZ1 LYS A 8 9.715 -1.450 -5.566 1.00 2.32 H new ATOM 0 HZ2 LYS A 8 8.929 -1.213 -4.079 1.00 2.32 H new ATOM 0 HZ3 LYS A 8 10.147 -2.388 -4.217 1.00 2.32 H new ATOM 114 N CYS A 9 4.663 -6.457 -0.901 1.00 0.48 N ATOM 115 CA CYS A 9 4.265 -7.106 0.340 1.00 0.43 C ATOM 116 C CYS A 9 2.750 -7.137 0.436 1.00 0.32 C ATOM 117 O CYS A 9 2.066 -6.306 -0.166 1.00 0.34 O ATOM 118 CB CYS A 9 4.829 -6.355 1.547 1.00 0.54 C ATOM 119 SG CYS A 9 4.132 -4.684 1.771 1.00 0.50 S ATOM 0 H CYS A 9 4.957 -5.486 -0.796 1.00 0.48 H new ATOM 0 HA CYS A 9 4.659 -8.122 0.340 1.00 0.43 H new ATOM 0 HB2 CYS A 9 4.640 -6.940 2.447 1.00 0.54 H new ATOM 0 HB3 CYS A 9 5.911 -6.275 1.440 1.00 0.54 H new ATOM 0 HG CYS A 9 3.892 -4.154 0.608 1.00 0.50 H new ATOM 124 N GLN A 10 2.230 -8.078 1.198 1.00 0.40 N ATOM 125 CA GLN A 10 0.795 -8.181 1.401 1.00 0.47 C ATOM 126 C GLN A 10 0.355 -7.155 2.433 1.00 0.45 C ATOM 127 O GLN A 10 0.271 -7.439 3.626 1.00 0.71 O ATOM 128 CB GLN A 10 0.398 -9.593 1.837 1.00 0.70 C ATOM 129 CG GLN A 10 0.746 -10.658 0.810 1.00 1.44 C ATOM 130 CD GLN A 10 0.228 -12.031 1.188 1.00 2.30 C ATOM 131 OE1 GLN A 10 0.103 -12.363 2.367 1.00 2.94 O ATOM 132 NE2 GLN A 10 -0.080 -12.838 0.187 1.00 3.01 N ATOM 0 H GLN A 10 2.779 -8.784 1.688 1.00 0.40 H new ATOM 0 HA GLN A 10 0.292 -7.978 0.456 1.00 0.47 H new ATOM 0 HB2 GLN A 10 0.895 -9.829 2.778 1.00 0.70 H new ATOM 0 HB3 GLN A 10 -0.675 -9.619 2.028 1.00 0.70 H new ATOM 0 HG2 GLN A 10 0.332 -10.372 -0.157 1.00 1.44 H new ATOM 0 HG3 GLN A 10 1.829 -10.703 0.693 1.00 1.44 H new ATOM 0 HE21 GLN A 10 0.038 -12.524 -0.776 1.00 3.01 H new ATOM 0 HE22 GLN A 10 -0.436 -13.775 0.378 1.00 3.01 H new ATOM 141 N TYR A 11 0.126 -5.944 1.964 1.00 0.25 N ATOM 142 CA TYR A 11 -0.279 -4.864 2.831 1.00 0.23 C ATOM 143 C TYR A 11 -1.645 -4.351 2.420 1.00 0.25 C ATOM 144 O TYR A 11 -1.797 -3.763 1.349 1.00 0.34 O ATOM 145 CB TYR A 11 0.747 -3.730 2.785 1.00 0.23 C ATOM 146 CG TYR A 11 0.378 -2.556 3.657 1.00 0.22 C ATOM 147 CD1 TYR A 11 0.577 -2.598 5.032 1.00 0.31 C ATOM 148 CD2 TYR A 11 -0.168 -1.405 3.108 1.00 0.18 C ATOM 149 CE1 TYR A 11 0.252 -1.522 5.832 1.00 0.34 C ATOM 150 CE2 TYR A 11 -0.496 -0.325 3.901 1.00 0.20 C ATOM 151 CZ TYR A 11 -0.315 -0.402 5.269 1.00 0.26 C ATOM 152 OH TYR A 11 -0.622 0.694 6.046 1.00 0.31 O ATOM 0 H TYR A 11 0.215 -5.686 0.981 1.00 0.25 H new ATOM 0 HA TYR A 11 -0.336 -5.239 3.853 1.00 0.23 H new ATOM 0 HB2 TYR A 11 1.718 -4.115 3.097 1.00 0.23 H new ATOM 0 HB3 TYR A 11 0.856 -3.389 1.755 1.00 0.23 H new ATOM 0 HD1 TYR A 11 0.993 -3.488 5.482 1.00 0.31 H new ATOM 0 HD2 TYR A 11 -0.339 -1.354 2.043 1.00 0.18 H new ATOM 0 HE1 TYR A 11 0.442 -1.559 6.895 1.00 0.34 H new ATOM 0 HE2 TYR A 11 -0.892 0.576 3.455 1.00 0.20 H new ATOM 0 HH TYR A 11 -1.014 1.394 5.484 1.00 0.31 H new ATOM 162 N GLN A 12 -2.634 -4.598 3.263 1.00 0.34 N ATOM 163 CA GLN A 12 -3.983 -4.127 3.017 1.00 0.43 C ATOM 164 C GLN A 12 -4.092 -2.660 3.396 1.00 0.37 C ATOM 165 O GLN A 12 -3.711 -2.266 4.499 1.00 0.70 O ATOM 166 CB GLN A 12 -5.014 -4.947 3.809 1.00 0.70 C ATOM 167 CG GLN A 12 -5.076 -6.419 3.420 1.00 1.09 C ATOM 168 CD GLN A 12 -3.895 -7.226 3.933 1.00 1.61 C ATOM 169 OE1 GLN A 12 -3.465 -8.182 3.292 1.00 2.41 O ATOM 170 NE2 GLN A 12 -3.384 -6.864 5.101 1.00 2.14 N ATOM 0 H GLN A 12 -2.524 -5.126 4.129 1.00 0.34 H new ATOM 0 HA GLN A 12 -4.197 -4.249 1.955 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -4.781 -4.873 4.871 1.00 0.70 H new ATOM 0 HB3 GLN A 12 -6.000 -4.504 3.667 1.00 0.70 H new ATOM 0 HG2 GLN A 12 -5.999 -6.852 3.807 1.00 1.09 H new ATOM 0 HG3 GLN A 12 -5.118 -6.499 2.334 1.00 1.09 H new ATOM 0 HE21 GLN A 12 -3.771 -6.063 5.601 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -2.604 -7.386 5.500 1.00 2.14 H new ATOM 179 N ALA A 13 -4.587 -1.857 2.473 1.00 0.18 N ATOM 180 CA ALA A 13 -4.759 -0.435 2.705 1.00 0.17 C ATOM 181 C ALA A 13 -6.204 -0.038 2.445 1.00 0.19 C ATOM 182 O ALA A 13 -6.700 -0.191 1.326 1.00 0.27 O ATOM 183 CB ALA A 13 -3.822 0.364 1.815 1.00 0.30 C ATOM 0 H ALA A 13 -4.880 -2.169 1.547 1.00 0.18 H new ATOM 0 HA ALA A 13 -4.515 -0.216 3.745 1.00 0.17 H new ATOM 0 HB1 ALA A 13 -3.963 1.429 2.001 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -2.790 0.091 2.035 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -4.040 0.146 0.769 1.00 0.30 H new ATOM 189 N PRO A 14 -6.901 0.465 3.477 1.00 0.18 N ATOM 190 CA PRO A 14 -8.306 0.872 3.359 1.00 0.22 C ATOM 191 C PRO A 14 -8.477 2.057 2.411 1.00 0.17 C ATOM 192 O PRO A 14 -9.418 2.108 1.616 1.00 0.23 O ATOM 193 CB PRO A 14 -8.694 1.265 4.790 1.00 0.33 C ATOM 194 CG PRO A 14 -7.403 1.568 5.474 1.00 0.62 C ATOM 195 CD PRO A 14 -6.376 0.673 4.839 1.00 0.24 C ATOM 0 HA PRO A 14 -8.929 0.078 2.946 1.00 0.22 H new ATOM 0 HB2 PRO A 14 -9.356 2.131 4.795 1.00 0.33 H new ATOM 0 HB3 PRO A 14 -9.225 0.455 5.291 1.00 0.33 H new ATOM 0 HG2 PRO A 14 -7.134 2.617 5.352 1.00 0.62 H new ATOM 0 HG3 PRO A 14 -7.476 1.380 6.545 1.00 0.62 H new ATOM 0 HD2 PRO A 14 -5.391 1.139 4.823 1.00 0.24 H new ATOM 0 HD3 PRO A 14 -6.274 -0.268 5.379 1.00 0.24 H new ATOM 203 N ASP A 15 -7.555 3.003 2.502 1.00 0.16 N ATOM 204 CA ASP A 15 -7.564 4.166 1.634 1.00 0.20 C ATOM 205 C ASP A 15 -6.483 4.048 0.577 1.00 0.16 C ATOM 206 O ASP A 15 -5.393 3.533 0.841 1.00 0.16 O ATOM 207 CB ASP A 15 -7.347 5.454 2.436 1.00 0.33 C ATOM 208 CG ASP A 15 -8.645 6.091 2.882 1.00 1.02 C ATOM 209 OD1 ASP A 15 -9.323 6.719 2.044 1.00 1.98 O ATOM 210 OD2 ASP A 15 -8.998 5.950 4.070 1.00 1.15 O ATOM 0 H ASP A 15 -6.787 2.986 3.173 1.00 0.16 H new ATOM 0 HA ASP A 15 -8.541 4.210 1.152 1.00 0.20 H new ATOM 0 HB2 ASP A 15 -6.736 5.233 3.311 1.00 0.33 H new ATOM 0 HB3 ASP A 15 -6.788 6.166 1.828 1.00 0.33 H new ATOM 215 N MET A 16 -6.785 4.523 -0.620 1.00 0.21 N ATOM 216 CA MET A 16 -5.787 4.602 -1.675 1.00 0.24 C ATOM 217 C MET A 16 -4.717 5.607 -1.261 1.00 0.18 C ATOM 218 O MET A 16 -3.552 5.488 -1.637 1.00 0.24 O ATOM 219 CB MET A 16 -6.451 4.993 -3.002 1.00 0.36 C ATOM 220 CG MET A 16 -5.533 4.922 -4.218 1.00 0.43 C ATOM 221 SD MET A 16 -4.557 6.418 -4.453 1.00 1.27 S ATOM 222 CE MET A 16 -5.865 7.637 -4.541 1.00 1.96 C ATOM 0 H MET A 16 -7.711 4.859 -0.886 1.00 0.21 H new ATOM 0 HA MET A 16 -5.315 3.631 -1.824 1.00 0.24 H new ATOM 0 HB2 MET A 16 -7.307 4.340 -3.171 1.00 0.36 H new ATOM 0 HB3 MET A 16 -6.838 6.008 -2.914 1.00 0.36 H new ATOM 0 HG2 MET A 16 -4.862 4.070 -4.110 1.00 0.43 H new ATOM 0 HG3 MET A 16 -6.134 4.743 -5.110 1.00 0.43 H new ATOM 0 HE1 MET A 16 -5.571 8.437 -5.220 1.00 1.96 H new ATOM 0 HE2 MET A 16 -6.777 7.166 -4.908 1.00 1.96 H new ATOM 0 HE3 MET A 16 -6.044 8.051 -3.549 1.00 1.96 H new ATOM 232 N ASP A 17 -5.135 6.582 -0.452 1.00 0.19 N ATOM 233 CA ASP A 17 -4.214 7.525 0.179 1.00 0.29 C ATOM 234 C ASP A 17 -3.163 6.774 0.971 1.00 0.21 C ATOM 235 O ASP A 17 -1.966 6.879 0.702 1.00 0.19 O ATOM 236 CB ASP A 17 -4.978 8.435 1.132 1.00 0.49 C ATOM 237 CG ASP A 17 -4.105 9.512 1.738 1.00 1.32 C ATOM 238 OD1 ASP A 17 -3.643 10.393 0.984 1.00 1.42 O ATOM 239 OD2 ASP A 17 -3.859 9.469 2.962 1.00 2.25 O ATOM 0 H ASP A 17 -6.115 6.739 -0.218 1.00 0.19 H new ATOM 0 HA ASP A 17 -3.737 8.117 -0.602 1.00 0.29 H new ATOM 0 HB2 ASP A 17 -5.805 8.902 0.597 1.00 0.49 H new ATOM 0 HB3 ASP A 17 -5.413 7.834 1.930 1.00 0.49 H new ATOM 244 N THR A 18 -3.644 6.012 1.948 1.00 0.20 N ATOM 245 CA THR A 18 -2.803 5.145 2.770 1.00 0.21 C ATOM 246 C THR A 18 -1.875 4.295 1.905 1.00 0.15 C ATOM 247 O THR A 18 -0.680 4.174 2.187 1.00 0.17 O ATOM 248 CB THR A 18 -3.675 4.212 3.633 1.00 0.30 C ATOM 249 OG1 THR A 18 -4.604 4.983 4.404 1.00 0.39 O ATOM 250 CG2 THR A 18 -2.827 3.350 4.557 1.00 0.40 C ATOM 0 H THR A 18 -4.633 5.977 2.194 1.00 0.20 H new ATOM 0 HA THR A 18 -2.200 5.787 3.413 1.00 0.21 H new ATOM 0 HB THR A 18 -4.220 3.549 2.961 1.00 0.30 H new ATOM 0 HG1 THR A 18 -5.155 4.383 4.948 1.00 0.39 H new ATOM 0 HG21 THR A 18 -3.476 2.705 5.150 1.00 0.40 H new ATOM 0 HG22 THR A 18 -2.150 2.736 3.963 1.00 0.40 H new ATOM 0 HG23 THR A 18 -2.247 3.990 5.221 1.00 0.40 H new ATOM 258 N LEU A 19 -2.435 3.717 0.850 1.00 0.13 N ATOM 259 CA LEU A 19 -1.667 2.897 -0.074 1.00 0.17 C ATOM 260 C LEU A 19 -0.522 3.696 -0.682 1.00 0.15 C ATOM 261 O LEU A 19 0.632 3.276 -0.626 1.00 0.19 O ATOM 262 CB LEU A 19 -2.574 2.361 -1.182 1.00 0.24 C ATOM 263 CG LEU A 19 -1.882 1.461 -2.207 1.00 0.32 C ATOM 264 CD1 LEU A 19 -1.411 0.169 -1.558 1.00 0.39 C ATOM 265 CD2 LEU A 19 -2.812 1.166 -3.372 1.00 0.41 C ATOM 0 H LEU A 19 -3.423 3.803 0.613 1.00 0.13 H new ATOM 0 HA LEU A 19 -1.247 2.058 0.482 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.391 1.803 -0.724 1.00 0.24 H new ATOM 0 HB3 LEU A 19 -3.020 3.206 -1.706 1.00 0.24 H new ATOM 0 HG LEU A 19 -1.008 1.988 -2.589 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -0.922 -0.456 -2.305 1.00 0.39 H new ATOM 0 HD12 LEU A 19 -0.706 0.399 -0.759 1.00 0.39 H new ATOM 0 HD13 LEU A 19 -2.267 -0.363 -1.144 1.00 0.39 H new ATOM 0 HD21 LEU A 19 -2.302 0.524 -4.091 1.00 0.41 H new ATOM 0 HD22 LEU A 19 -3.706 0.661 -3.005 1.00 0.41 H new ATOM 0 HD23 LEU A 19 -3.096 2.100 -3.857 1.00 0.41 H new ATOM 277 N GLN A 20 -0.846 4.855 -1.247 1.00 0.14 N ATOM 278 CA GLN A 20 0.151 5.706 -1.886 1.00 0.19 C ATOM 279 C GLN A 20 1.240 6.104 -0.895 1.00 0.14 C ATOM 280 O GLN A 20 2.427 6.086 -1.225 1.00 0.16 O ATOM 281 CB GLN A 20 -0.515 6.950 -2.474 1.00 0.30 C ATOM 282 CG GLN A 20 0.446 7.876 -3.202 1.00 1.22 C ATOM 283 CD GLN A 20 -0.255 9.051 -3.854 1.00 1.62 C ATOM 284 OE1 GLN A 20 0.183 9.557 -4.889 1.00 2.27 O ATOM 285 NE2 GLN A 20 -1.333 9.515 -3.244 1.00 2.07 N ATOM 0 H GLN A 20 -1.795 5.227 -1.275 1.00 0.14 H new ATOM 0 HA GLN A 20 0.617 5.142 -2.694 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -1.298 6.639 -3.165 1.00 0.30 H new ATOM 0 HB3 GLN A 20 -1.000 7.504 -1.671 1.00 0.30 H new ATOM 0 HG2 GLN A 20 1.190 8.247 -2.497 1.00 1.22 H new ATOM 0 HG3 GLN A 20 0.983 7.310 -3.964 1.00 1.22 H new ATOM 0 HE21 GLN A 20 -1.666 9.070 -2.389 1.00 2.07 H new ATOM 0 HE22 GLN A 20 -1.831 10.318 -3.629 1.00 2.07 H new ATOM 294 N ILE A 21 0.830 6.448 0.324 1.00 0.12 N ATOM 295 CA ILE A 21 1.772 6.804 1.380 1.00 0.14 C ATOM 296 C ILE A 21 2.745 5.654 1.620 1.00 0.09 C ATOM 297 O ILE A 21 3.967 5.839 1.604 1.00 0.12 O ATOM 298 CB ILE A 21 1.039 7.147 2.696 1.00 0.21 C ATOM 299 CG1 ILE A 21 0.088 8.323 2.476 1.00 0.26 C ATOM 300 CG2 ILE A 21 2.038 7.468 3.802 1.00 0.27 C ATOM 301 CD1 ILE A 21 -0.822 8.605 3.649 1.00 0.36 C ATOM 0 H ILE A 21 -0.150 6.487 0.604 1.00 0.12 H new ATOM 0 HA ILE A 21 2.321 7.688 1.055 1.00 0.14 H new ATOM 0 HB ILE A 21 0.458 6.279 3.006 1.00 0.21 H new ATOM 0 HG12 ILE A 21 0.675 9.216 2.261 1.00 0.26 H new ATOM 0 HG13 ILE A 21 -0.523 8.124 1.595 1.00 0.26 H new ATOM 0 HG21 ILE A 21 1.501 7.707 4.720 1.00 0.27 H new ATOM 0 HG22 ILE A 21 2.682 6.605 3.972 1.00 0.27 H new ATOM 0 HG23 ILE A 21 2.647 8.322 3.506 1.00 0.27 H new ATOM 0 HD11 ILE A 21 -1.466 9.453 3.415 1.00 0.36 H new ATOM 0 HD12 ILE A 21 -1.437 7.728 3.852 1.00 0.36 H new ATOM 0 HD13 ILE A 21 -0.221 8.838 4.528 1.00 0.36 H new ATOM 313 N HIS A 22 2.191 4.464 1.806 1.00 0.09 N ATOM 314 CA HIS A 22 2.994 3.267 2.006 1.00 0.10 C ATOM 315 C HIS A 22 3.911 3.027 0.812 1.00 0.11 C ATOM 316 O HIS A 22 5.106 2.855 0.987 1.00 0.19 O ATOM 317 CB HIS A 22 2.088 2.045 2.237 1.00 0.16 C ATOM 318 CG HIS A 22 2.809 0.724 2.195 1.00 0.19 C ATOM 319 ND1 HIS A 22 3.480 0.168 3.262 1.00 0.26 N ATOM 320 CD2 HIS A 22 2.952 -0.152 1.168 1.00 0.21 C ATOM 321 CE1 HIS A 22 4.001 -0.998 2.860 1.00 0.30 C ATOM 322 NE2 HIS A 22 3.708 -1.243 1.595 1.00 0.28 N ATOM 0 H HIS A 22 1.184 4.302 1.822 1.00 0.09 H new ATOM 0 HA HIS A 22 3.613 3.415 2.891 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.598 2.148 3.205 1.00 0.16 H new ATOM 0 HB3 HIS A 22 1.302 2.041 1.481 1.00 0.16 H new ATOM 0 HD2 HIS A 22 2.544 -0.024 0.176 1.00 0.21 H new ATOM 0 HE1 HIS A 22 4.585 -1.654 3.489 1.00 0.30 H new ATOM 0 HE2 HIS A 22 3.978 -2.059 1.046 1.00 0.28 H new ATOM 330 N VAL A 23 3.352 3.036 -0.397 1.00 0.11 N ATOM 331 CA VAL A 23 4.118 2.712 -1.604 1.00 0.15 C ATOM 332 C VAL A 23 5.319 3.648 -1.784 1.00 0.15 C ATOM 333 O VAL A 23 6.368 3.233 -2.281 1.00 0.21 O ATOM 334 CB VAL A 23 3.232 2.743 -2.875 1.00 0.19 C ATOM 335 CG1 VAL A 23 4.057 2.486 -4.129 1.00 0.24 C ATOM 336 CG2 VAL A 23 2.120 1.716 -2.767 1.00 0.23 C ATOM 0 H VAL A 23 2.373 3.264 -0.569 1.00 0.11 H new ATOM 0 HA VAL A 23 4.489 1.696 -1.468 1.00 0.15 H new ATOM 0 HB VAL A 23 2.794 3.738 -2.953 1.00 0.19 H new ATOM 0 HG11 VAL A 23 3.407 2.514 -5.004 1.00 0.24 H new ATOM 0 HG12 VAL A 23 4.825 3.253 -4.223 1.00 0.24 H new ATOM 0 HG13 VAL A 23 4.530 1.506 -4.059 1.00 0.24 H new ATOM 0 HG21 VAL A 23 1.506 1.749 -3.667 1.00 0.23 H new ATOM 0 HG22 VAL A 23 2.553 0.721 -2.659 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.502 1.939 -1.897 1.00 0.23 H new ATOM 346 N MET A 24 5.178 4.901 -1.363 1.00 0.13 N ATOM 347 CA MET A 24 6.289 5.848 -1.425 1.00 0.18 C ATOM 348 C MET A 24 7.389 5.450 -0.448 1.00 0.15 C ATOM 349 O MET A 24 8.576 5.512 -0.774 1.00 0.27 O ATOM 350 CB MET A 24 5.814 7.269 -1.127 1.00 0.28 C ATOM 351 CG MET A 24 4.881 7.836 -2.187 1.00 0.40 C ATOM 352 SD MET A 24 4.364 9.526 -1.826 1.00 1.24 S ATOM 353 CE MET A 24 3.587 9.309 -0.226 1.00 2.10 C ATOM 0 H MET A 24 4.314 5.283 -0.978 1.00 0.13 H new ATOM 0 HA MET A 24 6.692 5.824 -2.438 1.00 0.18 H new ATOM 0 HB2 MET A 24 5.304 7.278 -0.164 1.00 0.28 H new ATOM 0 HB3 MET A 24 6.682 7.921 -1.033 1.00 0.28 H new ATOM 0 HG2 MET A 24 5.381 7.812 -3.155 1.00 0.40 H new ATOM 0 HG3 MET A 24 4.000 7.200 -2.267 1.00 0.40 H new ATOM 0 HE1 MET A 24 3.168 10.259 0.107 1.00 2.10 H new ATOM 0 HE2 MET A 24 2.790 8.569 -0.306 1.00 2.10 H new ATOM 0 HE3 MET A 24 4.329 8.967 0.495 1.00 2.10 H new ATOM 363 N GLU A 25 6.984 5.029 0.743 1.00 0.14 N ATOM 364 CA GLU A 25 7.920 4.583 1.776 1.00 0.22 C ATOM 365 C GLU A 25 8.269 3.108 1.588 1.00 0.19 C ATOM 366 O GLU A 25 9.074 2.538 2.327 1.00 0.39 O ATOM 367 CB GLU A 25 7.300 4.777 3.163 1.00 0.42 C ATOM 368 CG GLU A 25 6.952 6.217 3.494 1.00 1.15 C ATOM 369 CD GLU A 25 6.382 6.352 4.890 1.00 1.77 C ATOM 370 OE1 GLU A 25 5.253 5.871 5.127 1.00 2.18 O ATOM 371 OE2 GLU A 25 7.046 6.959 5.751 1.00 2.49 O ATOM 0 H GLU A 25 6.004 4.986 1.023 1.00 0.14 H new ATOM 0 HA GLU A 25 8.829 5.178 1.691 1.00 0.22 H new ATOM 0 HB2 GLU A 25 6.396 4.172 3.232 1.00 0.42 H new ATOM 0 HB3 GLU A 25 7.994 4.401 3.915 1.00 0.42 H new ATOM 0 HG2 GLU A 25 7.845 6.836 3.405 1.00 1.15 H new ATOM 0 HG3 GLU A 25 6.230 6.592 2.769 1.00 1.15 H new ATOM 378 N CYS A 26 7.664 2.506 0.584 1.00 0.18 N ATOM 379 CA CYS A 26 7.694 1.074 0.407 1.00 0.22 C ATOM 380 C CYS A 26 8.932 0.602 -0.334 1.00 0.46 C ATOM 381 O CYS A 26 9.216 1.032 -1.451 1.00 0.82 O ATOM 382 CB CYS A 26 6.443 0.628 -0.344 1.00 0.37 C ATOM 383 SG CYS A 26 6.331 -1.158 -0.629 1.00 0.49 S ATOM 0 H CYS A 26 7.136 3.002 -0.134 1.00 0.18 H new ATOM 0 HA CYS A 26 7.723 0.624 1.399 1.00 0.22 H new ATOM 0 HB2 CYS A 26 5.565 0.949 0.216 1.00 0.37 H new ATOM 0 HB3 CYS A 26 6.411 1.139 -1.306 1.00 0.37 H new ATOM 0 HG CYS A 26 5.086 -1.494 -0.796 1.00 0.49 H new