USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 188 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 -132:sc= 0.506 USER MOD Set 1.2: A 9 CYS SG : rot 154:sc= 0.796 USER MOD Set 1.3: A 22 HIS : no HE2:sc=-0.00366 K(o=1.3,f=-0.024) USER MOD Single : A 5 CYS SG : rot 180:sc= 0.0808 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=-0.27) USER MOD Single : A 11 TYR OH : rot 30:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl -159:sc= -0.188 (180deg=-0.735) USER MOD Single : A 18 THR OG1 : rot 55:sc= 1.15 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N ASP A 3 8.819 -1.406 4.146 1.00 1.03 N ATOM 26 CA ASP A 3 7.966 -0.945 3.065 1.00 0.69 C ATOM 27 C ASP A 3 6.526 -0.811 3.528 1.00 0.55 C ATOM 28 O ASP A 3 6.108 -1.457 4.490 1.00 0.78 O ATOM 29 CB ASP A 3 8.026 -1.945 1.904 1.00 1.09 C ATOM 30 CG ASP A 3 9.400 -2.562 1.740 1.00 1.57 C ATOM 31 OD1 ASP A 3 9.690 -3.564 2.438 1.00 2.06 O ATOM 32 OD2 ASP A 3 10.195 -2.052 0.926 1.00 2.14 O ATOM 0 HA ASP A 3 8.323 0.033 2.741 1.00 0.69 H new ATOM 0 HB2 ASP A 3 7.294 -2.735 2.071 1.00 1.09 H new ATOM 0 HB3 ASP A 3 7.745 -1.441 0.979 1.00 1.09 H new ATOM 37 N PHE A 4 5.776 0.023 2.837 1.00 0.35 N ATOM 38 CA PHE A 4 4.351 0.133 3.064 1.00 0.29 C ATOM 39 C PHE A 4 3.637 -0.822 2.119 1.00 0.35 C ATOM 40 O PHE A 4 3.409 -0.504 0.953 1.00 0.74 O ATOM 41 CB PHE A 4 3.874 1.568 2.833 1.00 0.38 C ATOM 42 CG PHE A 4 4.513 2.581 3.744 1.00 0.39 C ATOM 43 CD1 PHE A 4 3.990 2.834 5.002 1.00 0.56 C ATOM 44 CD2 PHE A 4 5.641 3.280 3.340 1.00 0.44 C ATOM 45 CE1 PHE A 4 4.583 3.757 5.842 1.00 0.63 C ATOM 46 CE2 PHE A 4 6.238 4.204 4.176 1.00 0.49 C ATOM 47 CZ PHE A 4 5.680 4.464 5.427 1.00 0.54 C ATOM 0 H PHE A 4 6.134 0.639 2.107 1.00 0.35 H new ATOM 0 HA PHE A 4 4.124 -0.128 4.098 1.00 0.29 H new ATOM 0 HB2 PHE A 4 4.078 1.845 1.799 1.00 0.38 H new ATOM 0 HB3 PHE A 4 2.793 1.606 2.966 1.00 0.38 H new ATOM 0 HD1 PHE A 4 3.108 2.303 5.330 1.00 0.56 H new ATOM 0 HD2 PHE A 4 6.058 3.100 2.360 1.00 0.44 H new ATOM 0 HE1 PHE A 4 4.180 3.922 6.830 1.00 0.63 H new ATOM 0 HE2 PHE A 4 7.132 4.722 3.862 1.00 0.49 H new ATOM 0 HZ PHE A 4 6.111 5.220 6.066 1.00 0.54 H new ATOM 57 N CYS A 5 3.326 -2.004 2.613 1.00 0.27 N ATOM 58 CA CYS A 5 2.763 -3.051 1.775 1.00 0.27 C ATOM 59 C CYS A 5 1.255 -3.174 1.965 1.00 0.23 C ATOM 60 O CYS A 5 0.736 -2.952 3.059 1.00 0.29 O ATOM 61 CB CYS A 5 3.447 -4.381 2.094 1.00 0.35 C ATOM 62 SG CYS A 5 3.457 -4.792 3.854 1.00 1.48 S ATOM 0 H CYS A 5 3.453 -2.266 3.591 1.00 0.27 H new ATOM 0 HA CYS A 5 2.940 -2.787 0.732 1.00 0.27 H new ATOM 0 HB2 CYS A 5 2.944 -5.178 1.547 1.00 0.35 H new ATOM 0 HB3 CYS A 5 4.475 -4.346 1.733 1.00 0.35 H new ATOM 0 HG CYS A 5 4.053 -5.934 4.030 1.00 1.48 H new ATOM 68 N CYS A 6 0.557 -3.518 0.886 1.00 0.22 N ATOM 69 CA CYS A 6 -0.877 -3.765 0.947 1.00 0.22 C ATOM 70 C CYS A 6 -1.119 -5.135 1.574 1.00 0.21 C ATOM 71 O CYS A 6 -0.584 -6.131 1.098 1.00 0.22 O ATOM 72 CB CYS A 6 -1.487 -3.710 -0.458 1.00 0.23 C ATOM 73 SG CYS A 6 -3.284 -3.918 -0.497 1.00 0.26 S ATOM 0 H CYS A 6 0.964 -3.632 -0.042 1.00 0.22 H new ATOM 0 HA CYS A 6 -1.353 -2.996 1.556 1.00 0.22 H new ATOM 0 HB2 CYS A 6 -1.234 -2.753 -0.914 1.00 0.23 H new ATOM 0 HB3 CYS A 6 -1.029 -4.487 -1.071 1.00 0.23 H new ATOM 0 HG CYS A 6 -3.600 -4.790 -1.408 1.00 0.26 H new ATOM 78 N PRO A 7 -1.933 -5.208 2.641 1.00 0.28 N ATOM 79 CA PRO A 7 -2.125 -6.448 3.417 1.00 0.33 C ATOM 80 C PRO A 7 -2.745 -7.569 2.585 1.00 0.33 C ATOM 81 O PRO A 7 -2.376 -8.736 2.720 1.00 0.56 O ATOM 82 CB PRO A 7 -3.072 -6.027 4.552 1.00 0.46 C ATOM 83 CG PRO A 7 -3.005 -4.539 4.588 1.00 0.54 C ATOM 84 CD PRO A 7 -2.741 -4.104 3.177 1.00 0.39 C ATOM 0 HA PRO A 7 -1.177 -6.853 3.770 1.00 0.33 H new ATOM 0 HB2 PRO A 7 -4.089 -6.371 4.363 1.00 0.46 H new ATOM 0 HB3 PRO A 7 -2.761 -6.458 5.504 1.00 0.46 H new ATOM 0 HG2 PRO A 7 -3.938 -4.115 4.959 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -2.213 -4.200 5.256 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -3.666 -3.970 2.616 1.00 0.39 H new ATOM 0 HD3 PRO A 7 -2.205 -3.156 3.140 1.00 0.39 H new ATOM 92 N LYS A 8 -3.668 -7.206 1.703 1.00 0.34 N ATOM 93 CA LYS A 8 -4.350 -8.187 0.865 1.00 0.39 C ATOM 94 C LYS A 8 -3.488 -8.585 -0.326 1.00 0.34 C ATOM 95 O LYS A 8 -3.799 -9.538 -1.039 1.00 0.49 O ATOM 96 CB LYS A 8 -5.685 -7.632 0.365 1.00 0.58 C ATOM 97 CG LYS A 8 -6.624 -7.199 1.474 1.00 0.77 C ATOM 98 CD LYS A 8 -7.981 -6.801 0.918 1.00 1.12 C ATOM 99 CE LYS A 8 -8.944 -6.402 2.024 1.00 1.47 C ATOM 100 NZ LYS A 8 -10.308 -6.119 1.500 1.00 1.51 N ATOM 0 H LYS A 8 -3.962 -6.241 1.549 1.00 0.34 H new ATOM 0 HA LYS A 8 -4.533 -9.071 1.476 1.00 0.39 H new ATOM 0 HB2 LYS A 8 -5.492 -6.780 -0.287 1.00 0.58 H new ATOM 0 HB3 LYS A 8 -6.179 -8.392 -0.240 1.00 0.58 H new ATOM 0 HG2 LYS A 8 -6.745 -8.012 2.190 1.00 0.77 H new ATOM 0 HG3 LYS A 8 -6.189 -6.359 2.016 1.00 0.77 H new ATOM 0 HD2 LYS A 8 -7.860 -5.970 0.223 1.00 1.12 H new ATOM 0 HD3 LYS A 8 -8.401 -7.632 0.352 1.00 1.12 H new ATOM 0 HE2 LYS A 8 -8.998 -7.201 2.763 1.00 1.47 H new ATOM 0 HE3 LYS A 8 -8.562 -5.519 2.536 1.00 1.47 H new ATOM 0 HZ1 LYS A 8 -10.933 -5.851 2.287 1.00 1.51 H new ATOM 0 HZ2 LYS A 8 -10.261 -5.339 0.813 1.00 1.51 H new ATOM 0 HZ3 LYS A 8 -10.684 -6.969 1.033 1.00 1.51 H new ATOM 114 N CYS A 9 -2.398 -7.862 -0.530 1.00 0.26 N ATOM 115 CA CYS A 9 -1.541 -8.088 -1.685 1.00 0.33 C ATOM 116 C CYS A 9 -0.120 -8.409 -1.250 1.00 0.38 C ATOM 117 O CYS A 9 0.186 -8.451 -0.058 1.00 0.41 O ATOM 118 CB CYS A 9 -1.518 -6.850 -2.587 1.00 0.38 C ATOM 119 SG CYS A 9 -3.151 -6.311 -3.183 1.00 0.40 S ATOM 0 H CYS A 9 -2.085 -7.114 0.089 1.00 0.26 H new ATOM 0 HA CYS A 9 -1.948 -8.935 -2.238 1.00 0.33 H new ATOM 0 HB2 CYS A 9 -1.057 -6.028 -2.040 1.00 0.38 H new ATOM 0 HB3 CYS A 9 -0.882 -7.057 -3.448 1.00 0.38 H new ATOM 0 HG CYS A 9 -3.121 -5.037 -3.438 1.00 0.40 H new ATOM 124 N GLN A 10 0.741 -8.648 -2.222 1.00 0.49 N ATOM 125 CA GLN A 10 2.161 -8.778 -1.963 1.00 0.57 C ATOM 126 C GLN A 10 2.868 -7.539 -2.496 1.00 0.59 C ATOM 127 O GLN A 10 4.096 -7.483 -2.581 1.00 1.12 O ATOM 128 CB GLN A 10 2.703 -10.051 -2.616 1.00 0.69 C ATOM 129 CG GLN A 10 1.907 -11.288 -2.235 1.00 1.25 C ATOM 130 CD GLN A 10 2.547 -12.583 -2.680 1.00 2.06 C ATOM 131 OE1 GLN A 10 3.264 -12.633 -3.681 1.00 2.89 O ATOM 132 NE2 GLN A 10 2.274 -13.644 -1.939 1.00 2.55 N ATOM 0 H GLN A 10 0.479 -8.756 -3.202 1.00 0.49 H new ATOM 0 HA GLN A 10 2.342 -8.858 -0.891 1.00 0.57 H new ATOM 0 HB2 GLN A 10 2.688 -9.934 -3.700 1.00 0.69 H new ATOM 0 HB3 GLN A 10 3.744 -10.189 -2.324 1.00 0.69 H new ATOM 0 HG2 GLN A 10 1.780 -11.309 -1.153 1.00 1.25 H new ATOM 0 HG3 GLN A 10 0.911 -11.217 -2.671 1.00 1.25 H new ATOM 0 HE21 GLN A 10 1.675 -13.553 -1.119 1.00 2.55 H new ATOM 0 HE22 GLN A 10 2.663 -14.554 -2.188 1.00 2.55 H new ATOM 141 N TYR A 11 2.053 -6.550 -2.851 1.00 0.33 N ATOM 142 CA TYR A 11 2.534 -5.273 -3.360 1.00 0.30 C ATOM 143 C TYR A 11 3.108 -4.428 -2.229 1.00 0.26 C ATOM 144 O TYR A 11 2.435 -4.181 -1.225 1.00 0.28 O ATOM 145 CB TYR A 11 1.382 -4.523 -4.043 1.00 0.33 C ATOM 146 CG TYR A 11 1.781 -3.206 -4.674 1.00 0.36 C ATOM 147 CD1 TYR A 11 2.237 -3.153 -5.984 1.00 0.45 C ATOM 148 CD2 TYR A 11 1.698 -2.016 -3.963 1.00 0.34 C ATOM 149 CE1 TYR A 11 2.600 -1.953 -6.566 1.00 0.51 C ATOM 150 CE2 TYR A 11 2.058 -0.811 -4.536 1.00 0.40 C ATOM 151 CZ TYR A 11 2.509 -0.786 -5.839 1.00 0.48 C ATOM 152 OH TYR A 11 2.868 0.415 -6.415 1.00 0.56 O ATOM 0 H TYR A 11 1.037 -6.614 -2.793 1.00 0.33 H new ATOM 0 HA TYR A 11 3.325 -5.460 -4.086 1.00 0.30 H new ATOM 0 HB2 TYR A 11 0.952 -5.165 -4.812 1.00 0.33 H new ATOM 0 HB3 TYR A 11 0.599 -4.337 -3.308 1.00 0.33 H new ATOM 0 HD1 TYR A 11 2.309 -4.065 -6.558 1.00 0.45 H new ATOM 0 HD2 TYR A 11 1.345 -2.033 -2.942 1.00 0.34 H new ATOM 0 HE1 TYR A 11 2.953 -1.930 -7.586 1.00 0.51 H new ATOM 0 HE2 TYR A 11 1.987 0.104 -3.967 1.00 0.40 H new ATOM 0 HH TYR A 11 2.702 0.378 -7.380 1.00 0.56 H new ATOM 162 N GLN A 12 4.343 -3.989 -2.401 1.00 0.27 N ATOM 163 CA GLN A 12 5.003 -3.151 -1.415 1.00 0.28 C ATOM 164 C GLN A 12 5.331 -1.794 -2.023 1.00 0.28 C ATOM 165 O GLN A 12 5.715 -1.706 -3.190 1.00 0.39 O ATOM 166 CB GLN A 12 6.281 -3.827 -0.904 1.00 0.38 C ATOM 167 CG GLN A 12 7.277 -4.152 -2.006 1.00 1.20 C ATOM 168 CD GLN A 12 8.509 -4.865 -1.491 1.00 1.43 C ATOM 169 OE1 GLN A 12 8.556 -6.094 -1.432 1.00 1.92 O ATOM 170 NE2 GLN A 12 9.517 -4.095 -1.119 1.00 1.97 N ATOM 0 H GLN A 12 4.912 -4.201 -3.220 1.00 0.27 H new ATOM 0 HA GLN A 12 4.329 -3.007 -0.570 1.00 0.28 H new ATOM 0 HB2 GLN A 12 6.760 -3.176 -0.173 1.00 0.38 H new ATOM 0 HB3 GLN A 12 6.013 -4.747 -0.384 1.00 0.38 H new ATOM 0 HG2 GLN A 12 6.790 -4.774 -2.758 1.00 1.20 H new ATOM 0 HG3 GLN A 12 7.577 -3.229 -2.502 1.00 1.20 H new ATOM 0 HE21 GLN A 12 9.435 -3.080 -1.185 1.00 1.97 H new ATOM 0 HE22 GLN A 12 10.377 -4.515 -0.766 1.00 1.97 H new ATOM 179 N ALA A 13 5.157 -0.740 -1.249 1.00 0.25 N ATOM 180 CA ALA A 13 5.494 0.597 -1.699 1.00 0.27 C ATOM 181 C ALA A 13 6.528 1.219 -0.768 1.00 0.27 C ATOM 182 O ALA A 13 6.380 1.168 0.450 1.00 0.30 O ATOM 183 CB ALA A 13 4.243 1.465 -1.773 1.00 0.30 C ATOM 0 H ALA A 13 4.782 -0.784 -0.301 1.00 0.25 H new ATOM 0 HA ALA A 13 5.923 0.533 -2.699 1.00 0.27 H new ATOM 0 HB1 ALA A 13 4.513 2.465 -2.112 1.00 0.30 H new ATOM 0 HB2 ALA A 13 3.535 1.023 -2.474 1.00 0.30 H new ATOM 0 HB3 ALA A 13 3.785 1.528 -0.786 1.00 0.30 H new ATOM 189 N PRO A 14 7.600 1.801 -1.328 1.00 0.33 N ATOM 190 CA PRO A 14 8.648 2.455 -0.536 1.00 0.36 C ATOM 191 C PRO A 14 8.128 3.696 0.185 1.00 0.30 C ATOM 192 O PRO A 14 8.644 4.087 1.234 1.00 0.49 O ATOM 193 CB PRO A 14 9.707 2.833 -1.579 1.00 0.52 C ATOM 194 CG PRO A 14 8.972 2.885 -2.874 1.00 0.57 C ATOM 195 CD PRO A 14 7.876 1.861 -2.773 1.00 0.47 C ATOM 0 HA PRO A 14 9.032 1.808 0.252 1.00 0.36 H new ATOM 0 HB2 PRO A 14 10.165 3.794 -1.346 1.00 0.52 H new ATOM 0 HB3 PRO A 14 10.510 2.097 -1.610 1.00 0.52 H new ATOM 0 HG2 PRO A 14 8.561 3.879 -3.049 1.00 0.57 H new ATOM 0 HG3 PRO A 14 9.637 2.663 -3.709 1.00 0.57 H new ATOM 0 HD2 PRO A 14 6.993 2.159 -3.339 1.00 0.47 H new ATOM 0 HD3 PRO A 14 8.192 0.893 -3.163 1.00 0.47 H new ATOM 203 N ASP A 15 7.104 4.310 -0.389 1.00 0.31 N ATOM 204 CA ASP A 15 6.479 5.487 0.199 1.00 0.33 C ATOM 205 C ASP A 15 5.004 5.218 0.469 1.00 0.25 C ATOM 206 O ASP A 15 4.366 4.435 -0.240 1.00 0.29 O ATOM 207 CB ASP A 15 6.640 6.703 -0.718 1.00 0.51 C ATOM 208 CG ASP A 15 6.030 6.491 -2.086 1.00 1.09 C ATOM 209 OD1 ASP A 15 6.713 5.940 -2.973 1.00 1.93 O ATOM 210 OD2 ASP A 15 4.855 6.865 -2.281 1.00 1.18 O ATOM 0 H ASP A 15 6.685 4.010 -1.269 1.00 0.31 H new ATOM 0 HA ASP A 15 6.976 5.705 1.144 1.00 0.33 H new ATOM 0 HB2 ASP A 15 6.176 7.570 -0.249 1.00 0.51 H new ATOM 0 HB3 ASP A 15 7.700 6.930 -0.829 1.00 0.51 H new ATOM 215 N MET A 16 4.468 5.868 1.495 1.00 0.30 N ATOM 216 CA MET A 16 3.090 5.634 1.922 1.00 0.34 C ATOM 217 C MET A 16 2.087 6.224 0.937 1.00 0.31 C ATOM 218 O MET A 16 0.962 5.740 0.832 1.00 0.31 O ATOM 219 CB MET A 16 2.850 6.203 3.329 1.00 0.52 C ATOM 220 CG MET A 16 3.163 7.686 3.471 1.00 1.06 C ATOM 221 SD MET A 16 2.749 8.331 5.105 1.00 1.40 S ATOM 222 CE MET A 16 0.967 8.143 5.094 1.00 2.26 C ATOM 0 H MET A 16 4.967 6.564 2.050 1.00 0.30 H new ATOM 0 HA MET A 16 2.939 4.555 1.949 1.00 0.34 H new ATOM 0 HB2 MET A 16 1.808 6.037 3.602 1.00 0.52 H new ATOM 0 HB3 MET A 16 3.459 5.646 4.041 1.00 0.52 H new ATOM 0 HG2 MET A 16 4.223 7.850 3.278 1.00 1.06 H new ATOM 0 HG3 MET A 16 2.612 8.244 2.714 1.00 1.06 H new ATOM 0 HE1 MET A 16 0.526 8.811 5.834 1.00 2.26 H new ATOM 0 HE2 MET A 16 0.581 8.392 4.105 1.00 2.26 H new ATOM 0 HE3 MET A 16 0.708 7.112 5.335 1.00 2.26 H new ATOM 232 N ASP A 17 2.501 7.255 0.210 1.00 0.35 N ATOM 233 CA ASP A 17 1.625 7.899 -0.764 1.00 0.42 C ATOM 234 C ASP A 17 1.222 6.916 -1.852 1.00 0.31 C ATOM 235 O ASP A 17 0.045 6.805 -2.196 1.00 0.27 O ATOM 236 CB ASP A 17 2.304 9.117 -1.390 1.00 0.60 C ATOM 237 CG ASP A 17 2.416 10.280 -0.426 1.00 1.31 C ATOM 238 OD1 ASP A 17 1.461 11.084 -0.338 1.00 1.58 O ATOM 239 OD2 ASP A 17 3.453 10.390 0.260 1.00 2.14 O ATOM 0 H ASP A 17 3.434 7.662 0.275 1.00 0.35 H new ATOM 0 HA ASP A 17 0.730 8.233 -0.238 1.00 0.42 H new ATOM 0 HB2 ASP A 17 3.300 8.837 -1.733 1.00 0.60 H new ATOM 0 HB3 ASP A 17 1.741 9.431 -2.269 1.00 0.60 H new ATOM 244 N THR A 18 2.199 6.187 -2.377 1.00 0.34 N ATOM 245 CA THR A 18 1.943 5.180 -3.395 1.00 0.34 C ATOM 246 C THR A 18 0.987 4.102 -2.878 1.00 0.24 C ATOM 247 O THR A 18 0.055 3.707 -3.579 1.00 0.26 O ATOM 248 CB THR A 18 3.256 4.537 -3.880 1.00 0.43 C ATOM 249 OG1 THR A 18 4.105 5.547 -4.444 1.00 0.58 O ATOM 250 CG2 THR A 18 2.994 3.454 -4.917 1.00 0.51 C ATOM 0 H THR A 18 3.180 6.276 -2.112 1.00 0.34 H new ATOM 0 HA THR A 18 1.471 5.682 -4.240 1.00 0.34 H new ATOM 0 HB THR A 18 3.745 4.074 -3.023 1.00 0.43 H new ATOM 0 HG1 THR A 18 4.235 6.267 -3.792 1.00 0.58 H new ATOM 0 HG21 THR A 18 3.941 3.021 -5.238 1.00 0.51 H new ATOM 0 HG22 THR A 18 2.369 2.675 -4.480 1.00 0.51 H new ATOM 0 HG23 THR A 18 2.484 3.889 -5.777 1.00 0.51 H new ATOM 258 N LEU A 19 1.206 3.645 -1.647 1.00 0.20 N ATOM 259 CA LEU A 19 0.341 2.631 -1.048 1.00 0.19 C ATOM 260 C LEU A 19 -1.071 3.172 -0.876 1.00 0.18 C ATOM 261 O LEU A 19 -2.052 2.462 -1.114 1.00 0.22 O ATOM 262 CB LEU A 19 0.877 2.176 0.310 1.00 0.26 C ATOM 263 CG LEU A 19 0.000 1.139 1.017 1.00 0.33 C ATOM 264 CD1 LEU A 19 -0.012 -0.169 0.241 1.00 0.43 C ATOM 265 CD2 LEU A 19 0.470 0.919 2.446 1.00 0.46 C ATOM 0 H LEU A 19 1.970 3.958 -1.048 1.00 0.20 H new ATOM 0 HA LEU A 19 0.324 1.774 -1.722 1.00 0.19 H new ATOM 0 HB2 LEU A 19 1.874 1.758 0.173 1.00 0.26 H new ATOM 0 HB3 LEU A 19 0.982 3.047 0.957 1.00 0.26 H new ATOM 0 HG LEU A 19 -1.020 1.521 1.054 1.00 0.33 H new ATOM 0 HD11 LEU A 19 -0.640 -0.894 0.759 1.00 0.43 H new ATOM 0 HD12 LEU A 19 -0.408 0.005 -0.760 1.00 0.43 H new ATOM 0 HD13 LEU A 19 1.004 -0.557 0.167 1.00 0.43 H new ATOM 0 HD21 LEU A 19 -0.168 0.178 2.929 1.00 0.46 H new ATOM 0 HD22 LEU A 19 1.500 0.562 2.439 1.00 0.46 H new ATOM 0 HD23 LEU A 19 0.415 1.859 2.996 1.00 0.46 H new ATOM 277 N GLN A 20 -1.164 4.431 -0.477 1.00 0.19 N ATOM 278 CA GLN A 20 -2.449 5.074 -0.251 1.00 0.25 C ATOM 279 C GLN A 20 -3.234 5.183 -1.555 1.00 0.23 C ATOM 280 O GLN A 20 -4.454 5.046 -1.567 1.00 0.33 O ATOM 281 CB GLN A 20 -2.239 6.458 0.366 1.00 0.35 C ATOM 282 CG GLN A 20 -3.518 7.102 0.872 1.00 0.94 C ATOM 283 CD GLN A 20 -3.258 8.416 1.579 1.00 1.53 C ATOM 284 OE1 GLN A 20 -2.201 8.613 2.181 1.00 1.95 O ATOM 285 NE2 GLN A 20 -4.220 9.319 1.518 1.00 2.46 N ATOM 0 H GLN A 20 -0.358 5.032 -0.302 1.00 0.19 H new ATOM 0 HA GLN A 20 -3.028 4.464 0.442 1.00 0.25 H new ATOM 0 HB2 GLN A 20 -1.533 6.374 1.193 1.00 0.35 H new ATOM 0 HB3 GLN A 20 -1.783 7.112 -0.377 1.00 0.35 H new ATOM 0 HG2 GLN A 20 -4.194 7.270 0.034 1.00 0.94 H new ATOM 0 HG3 GLN A 20 -4.021 6.418 1.555 1.00 0.94 H new ATOM 0 HE21 GLN A 20 -5.080 9.115 1.009 1.00 2.46 H new ATOM 0 HE22 GLN A 20 -4.103 10.221 1.980 1.00 2.46 H new ATOM 294 N ILE A 21 -2.528 5.417 -2.653 1.00 0.19 N ATOM 295 CA ILE A 21 -3.157 5.456 -3.969 1.00 0.26 C ATOM 296 C ILE A 21 -3.498 4.037 -4.441 1.00 0.26 C ATOM 297 O ILE A 21 -4.471 3.822 -5.168 1.00 0.35 O ATOM 298 CB ILE A 21 -2.249 6.164 -5.001 1.00 0.34 C ATOM 299 CG1 ILE A 21 -1.944 7.588 -4.532 1.00 0.39 C ATOM 300 CG2 ILE A 21 -2.903 6.185 -6.378 1.00 0.46 C ATOM 301 CD1 ILE A 21 -0.991 8.340 -5.433 1.00 0.54 C ATOM 0 H ILE A 21 -1.522 5.583 -2.660 1.00 0.19 H new ATOM 0 HA ILE A 21 -4.080 6.029 -3.884 1.00 0.26 H new ATOM 0 HB ILE A 21 -1.315 5.608 -5.082 1.00 0.34 H new ATOM 0 HG12 ILE A 21 -2.878 8.145 -4.463 1.00 0.39 H new ATOM 0 HG13 ILE A 21 -1.522 7.547 -3.528 1.00 0.39 H new ATOM 0 HG21 ILE A 21 -2.245 6.688 -7.086 1.00 0.46 H new ATOM 0 HG22 ILE A 21 -3.081 5.163 -6.712 1.00 0.46 H new ATOM 0 HG23 ILE A 21 -3.852 6.719 -6.322 1.00 0.46 H new ATOM 0 HD11 ILE A 21 -0.825 9.340 -5.033 1.00 0.54 H new ATOM 0 HD12 ILE A 21 -0.041 7.807 -5.483 1.00 0.54 H new ATOM 0 HD13 ILE A 21 -1.418 8.415 -6.433 1.00 0.54 H new ATOM 313 N HIS A 22 -2.696 3.069 -4.005 1.00 0.22 N ATOM 314 CA HIS A 22 -2.941 1.662 -4.314 1.00 0.26 C ATOM 315 C HIS A 22 -4.233 1.184 -3.653 1.00 0.33 C ATOM 316 O HIS A 22 -5.138 0.689 -4.326 1.00 0.44 O ATOM 317 CB HIS A 22 -1.746 0.802 -3.861 1.00 0.24 C ATOM 318 CG HIS A 22 -1.959 -0.681 -4.005 1.00 0.24 C ATOM 319 ND1 HIS A 22 -1.727 -1.386 -5.169 1.00 0.25 N ATOM 320 CD2 HIS A 22 -2.387 -1.596 -3.095 1.00 0.28 C ATOM 321 CE1 HIS A 22 -2.019 -2.672 -4.937 1.00 0.27 C ATOM 322 NE2 HIS A 22 -2.426 -2.858 -3.692 1.00 0.29 N ATOM 0 H HIS A 22 -1.867 3.234 -3.434 1.00 0.22 H new ATOM 0 HA HIS A 22 -3.054 1.556 -5.393 1.00 0.26 H new ATOM 0 HB2 HIS A 22 -0.868 1.089 -4.439 1.00 0.24 H new ATOM 0 HB3 HIS A 22 -1.528 1.026 -2.817 1.00 0.24 H new ATOM 0 HD1 HIS A 22 -1.392 -0.996 -6.050 1.00 0.25 H new ATOM 0 HD2 HIS A 22 -2.655 -1.381 -2.071 1.00 0.28 H new ATOM 0 HE1 HIS A 22 -1.933 -3.458 -5.673 1.00 0.27 H new ATOM 330 N VAL A 23 -4.326 1.353 -2.338 1.00 0.32 N ATOM 331 CA VAL A 23 -5.490 0.886 -1.592 1.00 0.46 C ATOM 332 C VAL A 23 -6.667 1.845 -1.737 1.00 0.65 C ATOM 333 O VAL A 23 -7.812 1.436 -1.623 1.00 1.13 O ATOM 334 CB VAL A 23 -5.178 0.682 -0.089 1.00 0.47 C ATOM 335 CG1 VAL A 23 -4.114 -0.385 0.095 1.00 1.29 C ATOM 336 CG2 VAL A 23 -4.752 1.989 0.567 1.00 1.39 C ATOM 0 H VAL A 23 -3.613 1.808 -1.768 1.00 0.32 H new ATOM 0 HA VAL A 23 -5.759 -0.079 -2.022 1.00 0.46 H new ATOM 0 HB VAL A 23 -6.091 0.346 0.402 1.00 0.47 H new ATOM 0 HG11 VAL A 23 -3.908 -0.514 1.158 1.00 1.29 H new ATOM 0 HG12 VAL A 23 -4.468 -1.327 -0.323 1.00 1.29 H new ATOM 0 HG13 VAL A 23 -3.201 -0.081 -0.417 1.00 1.29 H new ATOM 0 HG21 VAL A 23 -4.540 1.814 1.622 1.00 1.39 H new ATOM 0 HG22 VAL A 23 -3.857 2.368 0.075 1.00 1.39 H new ATOM 0 HG23 VAL A 23 -5.554 2.721 0.475 1.00 1.39 H new ATOM 346 N MET A 24 -6.367 3.112 -2.002 1.00 0.48 N ATOM 347 CA MET A 24 -7.378 4.164 -2.140 1.00 0.65 C ATOM 348 C MET A 24 -8.086 4.416 -0.808 1.00 1.32 C ATOM 349 O MET A 24 -7.597 5.193 0.011 1.00 1.91 O ATOM 350 CB MET A 24 -8.389 3.837 -3.249 1.00 1.04 C ATOM 351 CG MET A 24 -9.233 5.027 -3.681 1.00 1.54 C ATOM 352 SD MET A 24 -10.347 4.625 -5.041 1.00 2.71 S ATOM 353 CE MET A 24 -11.016 6.243 -5.419 1.00 3.49 C ATOM 0 H MET A 24 -5.411 3.444 -2.129 1.00 0.48 H new ATOM 0 HA MET A 24 -6.862 5.079 -2.430 1.00 0.65 H new ATOM 0 HB2 MET A 24 -7.852 3.451 -4.115 1.00 1.04 H new ATOM 0 HB3 MET A 24 -9.049 3.042 -2.903 1.00 1.04 H new ATOM 0 HG2 MET A 24 -9.816 5.383 -2.831 1.00 1.54 H new ATOM 0 HG3 MET A 24 -8.577 5.844 -3.982 1.00 1.54 H new ATOM 0 HE1 MET A 24 -11.725 6.160 -6.243 1.00 3.49 H new ATOM 0 HE2 MET A 24 -11.525 6.640 -4.541 1.00 3.49 H new ATOM 0 HE3 MET A 24 -10.206 6.914 -5.703 1.00 3.49 H new ATOM 363 N GLU A 25 -9.213 3.741 -0.574 1.00 1.85 N ATOM 364 CA GLU A 25 -9.977 3.940 0.657 1.00 2.72 C ATOM 365 C GLU A 25 -10.782 2.706 1.045 1.00 2.38 C ATOM 366 O GLU A 25 -11.858 2.458 0.500 1.00 2.55 O ATOM 367 CB GLU A 25 -10.926 5.140 0.537 1.00 3.68 C ATOM 368 CG GLU A 25 -10.259 6.490 0.747 1.00 4.58 C ATOM 369 CD GLU A 25 -11.243 7.635 0.675 1.00 5.59 C ATOM 370 OE1 GLU A 25 -12.241 7.614 1.422 1.00 6.15 O ATOM 371 OE2 GLU A 25 -11.032 8.558 -0.138 1.00 6.05 O ATOM 0 H GLU A 25 -9.614 3.057 -1.216 1.00 1.85 H new ATOM 0 HA GLU A 25 -9.243 4.133 1.439 1.00 2.72 H new ATOM 0 HB2 GLU A 25 -11.387 5.126 -0.450 1.00 3.68 H new ATOM 0 HB3 GLU A 25 -11.729 5.027 1.266 1.00 3.68 H new ATOM 0 HG2 GLU A 25 -9.764 6.501 1.718 1.00 4.58 H new ATOM 0 HG3 GLU A 25 -9.485 6.631 -0.007 1.00 4.58 H new ATOM 378 N PHE A 26 -10.259 1.929 1.988 1.00 2.32 N ATOM 379 CA PHE A 26 -10.979 0.778 2.530 1.00 2.24 C ATOM 380 C PHE A 26 -10.824 0.737 4.040 1.00 2.26 C ATOM 381 O PHE A 26 -9.865 0.171 4.567 1.00 2.69 O ATOM 382 CB PHE A 26 -10.490 -0.536 1.904 1.00 2.52 C ATOM 383 CG PHE A 26 -10.824 -0.642 0.447 1.00 3.20 C ATOM 384 CD1 PHE A 26 -10.059 0.003 -0.510 1.00 3.49 C ATOM 385 CD2 PHE A 26 -11.889 -1.413 0.035 1.00 3.89 C ATOM 386 CE1 PHE A 26 -10.356 -0.128 -1.853 1.00 4.32 C ATOM 387 CE2 PHE A 26 -12.195 -1.547 -1.297 1.00 4.68 C ATOM 388 CZ PHE A 26 -11.452 -0.769 -2.253 1.00 4.85 C ATOM 0 H PHE A 26 -9.335 2.075 2.395 1.00 2.32 H new ATOM 0 HA PHE A 26 -12.034 0.888 2.280 1.00 2.24 H new ATOM 0 HB2 PHE A 26 -9.410 -0.615 2.032 1.00 2.52 H new ATOM 0 HB3 PHE A 26 -10.936 -1.376 2.437 1.00 2.52 H new ATOM 0 HD1 PHE A 26 -9.223 0.614 -0.204 1.00 3.49 H new ATOM 0 HD2 PHE A 26 -12.493 -1.921 0.772 1.00 3.89 H new ATOM 0 HE1 PHE A 26 -9.689 0.296 -2.589 1.00 4.32 H new ATOM 0 HE2 PHE A 26 -12.975 -2.221 -1.620 1.00 4.68 H new ATOM 0 HZ PHE A 26 -11.779 -0.706 -3.280 1.00 4.85 H new ATOM 398 N ILE A 27 -11.758 1.370 4.731 1.00 2.48 N ATOM 399 CA ILE A 27 -11.720 1.454 6.174 1.00 2.87 C ATOM 400 C ILE A 27 -12.960 0.793 6.780 1.00 3.16 C ATOM 401 O ILE A 27 -14.056 1.362 6.789 1.00 3.68 O ATOM 402 CB ILE A 27 -11.592 2.926 6.642 1.00 3.42 C ATOM 403 CG1 ILE A 27 -11.798 3.023 8.153 1.00 3.82 C ATOM 404 CG2 ILE A 27 -12.571 3.828 5.898 1.00 4.17 C ATOM 405 CD1 ILE A 27 -11.721 4.434 8.700 1.00 4.59 C ATOM 0 H ILE A 27 -12.559 1.837 4.306 1.00 2.48 H new ATOM 0 HA ILE A 27 -10.839 0.917 6.525 1.00 2.87 H new ATOM 0 HB ILE A 27 -10.585 3.271 6.409 1.00 3.42 H new ATOM 0 HG12 ILE A 27 -12.771 2.600 8.404 1.00 3.82 H new ATOM 0 HG13 ILE A 27 -11.046 2.410 8.651 1.00 3.82 H new ATOM 0 HG21 ILE A 27 -12.458 4.854 6.248 1.00 4.17 H new ATOM 0 HG22 ILE A 27 -12.365 3.784 4.828 1.00 4.17 H new ATOM 0 HG23 ILE A 27 -13.591 3.491 6.085 1.00 4.17 H new ATOM 0 HD11 ILE A 27 -11.878 4.415 9.779 1.00 4.59 H new ATOM 0 HD12 ILE A 27 -10.739 4.855 8.483 1.00 4.59 H new ATOM 0 HD13 ILE A 27 -12.491 5.048 8.232 1.00 4.59 H new