USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 5 CYS SG : rot 150:sc= -1.66! USER MOD Set 1.2: A 8 CYS SG : rot -60:sc= -2.73! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.93! C(o=-14!,f=-18!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 19 THR OG1 : rot 73:sc= 0.969 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.551 9.202 -0.609 1.00 0.50 N ATOM 65 CA ALA A 4 -7.315 7.963 -0.494 1.00 0.42 C ATOM 66 C ALA A 4 -6.715 6.876 -1.386 1.00 0.41 C ATOM 67 O ALA A 4 -6.408 7.125 -2.554 1.00 0.55 O ATOM 68 CB ALA A 4 -8.774 8.202 -0.854 1.00 0.49 C ATOM 0 HA ALA A 4 -7.265 7.624 0.541 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.329 7.268 -0.763 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.199 8.944 -0.178 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.841 8.565 -1.879 1.00 0.49 H new ATOM 74 N CYS A 5 -6.541 5.675 -0.830 1.00 0.36 N ATOM 75 CA CYS A 5 -5.968 4.559 -1.584 1.00 0.37 C ATOM 76 C CYS A 5 -6.909 4.092 -2.693 1.00 0.45 C ATOM 77 O CYS A 5 -8.118 3.970 -2.484 1.00 0.50 O ATOM 78 CB CYS A 5 -5.651 3.381 -0.659 1.00 0.38 C ATOM 79 SG CYS A 5 -4.442 2.220 -1.336 1.00 0.40 S ATOM 0 H CYS A 5 -6.787 5.451 0.134 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.045 4.920 -2.038 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.277 3.767 0.289 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.574 2.843 -0.443 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.778 1.669 -0.364 1.00 0.40 H new ATOM 85 N PRO A 6 -6.359 3.810 -3.889 1.00 0.49 N ATOM 86 CA PRO A 6 -7.149 3.339 -5.033 1.00 0.59 C ATOM 87 C PRO A 6 -7.578 1.875 -4.887 1.00 0.60 C ATOM 88 O PRO A 6 -8.501 1.425 -5.569 1.00 0.67 O ATOM 89 CB PRO A 6 -6.184 3.500 -6.208 1.00 0.63 C ATOM 90 CG PRO A 6 -4.829 3.352 -5.607 1.00 0.56 C ATOM 91 CD PRO A 6 -4.923 3.922 -4.218 1.00 0.48 C ATOM 0 HA PRO A 6 -8.081 3.893 -5.144 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.362 2.745 -6.973 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.301 4.472 -6.686 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.528 2.305 -5.579 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.081 3.883 -6.196 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.306 3.364 -3.514 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.585 4.958 -4.187 1.00 0.48 H new ATOM 99 N GLU A 7 -6.902 1.137 -3.999 1.00 0.56 N ATOM 100 CA GLU A 7 -7.210 -0.272 -3.770 1.00 0.62 C ATOM 101 C GLU A 7 -8.044 -0.464 -2.501 1.00 0.64 C ATOM 102 O GLU A 7 -9.054 -1.169 -2.520 1.00 0.74 O ATOM 103 CB GLU A 7 -5.915 -1.085 -3.672 1.00 0.64 C ATOM 104 CG GLU A 7 -5.998 -2.450 -4.339 1.00 1.05 C ATOM 105 CD GLU A 7 -6.130 -3.585 -3.339 1.00 1.65 C ATOM 106 OE1 GLU A 7 -7.178 -3.663 -2.663 1.00 1.92 O ATOM 107 OE2 GLU A 7 -5.186 -4.395 -3.232 1.00 2.44 O ATOM 0 H GLU A 7 -6.137 1.497 -3.428 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.798 -0.627 -4.616 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.104 -0.517 -4.128 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.659 -1.219 -2.621 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.852 -2.467 -5.016 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.106 -2.608 -4.946 1.00 1.05 H new ATOM 114 N CYS A 8 -7.615 0.161 -1.400 1.00 0.56 N ATOM 115 CA CYS A 8 -8.326 0.048 -0.126 1.00 0.60 C ATOM 116 C CYS A 8 -8.970 1.375 0.273 1.00 0.55 C ATOM 117 O CYS A 8 -8.727 2.410 -0.349 1.00 0.52 O ATOM 118 CB CYS A 8 -7.374 -0.427 0.974 1.00 0.62 C ATOM 119 SG CYS A 8 -6.165 0.809 1.497 1.00 0.51 S ATOM 0 H CYS A 8 -6.782 0.748 -1.367 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.121 -0.687 -0.253 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -7.962 -0.732 1.840 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -6.843 -1.311 0.622 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.432 1.156 0.481 1.00 0.51 H new ATOM 125 N PRO A 9 -9.815 1.354 1.320 1.00 0.60 N ATOM 126 CA PRO A 9 -10.511 2.540 1.809 1.00 0.60 C ATOM 127 C PRO A 9 -9.724 3.307 2.882 1.00 0.53 C ATOM 128 O PRO A 9 -10.289 3.721 3.897 1.00 0.61 O ATOM 129 CB PRO A 9 -11.788 1.938 2.393 1.00 0.71 C ATOM 130 CG PRO A 9 -11.383 0.588 2.898 1.00 0.74 C ATOM 131 CD PRO A 9 -10.170 0.160 2.103 1.00 0.69 C ATOM 0 HA PRO A 9 -10.672 3.282 1.027 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.185 2.558 3.197 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.569 1.859 1.637 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.151 0.629 3.962 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.196 -0.128 2.776 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.353 -0.146 2.756 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.396 -0.688 1.457 1.00 0.69 H new ATOM 139 N LYS A 10 -8.424 3.509 2.647 1.00 0.45 N ATOM 140 CA LYS A 10 -7.584 4.240 3.595 1.00 0.40 C ATOM 141 C LYS A 10 -7.521 5.721 3.227 1.00 0.36 C ATOM 142 O LYS A 10 -7.834 6.108 2.100 1.00 0.45 O ATOM 143 CB LYS A 10 -6.169 3.647 3.648 1.00 0.42 C ATOM 144 CG LYS A 10 -6.112 2.240 4.225 1.00 0.59 C ATOM 145 CD LYS A 10 -5.917 2.262 5.732 1.00 0.95 C ATOM 146 CE LYS A 10 -5.837 0.855 6.304 1.00 1.27 C ATOM 147 NZ LYS A 10 -5.310 0.846 7.697 1.00 2.02 N ATOM 0 H LYS A 10 -7.935 3.179 1.815 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.033 4.143 4.583 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.753 3.633 2.640 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.534 4.301 4.246 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.033 1.710 3.984 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.295 1.688 3.760 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.004 2.807 5.974 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.742 2.799 6.199 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -6.828 0.401 6.289 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -5.196 0.242 5.670 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -5.272 -0.132 8.048 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -4.354 1.255 7.709 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -5.935 1.409 8.308 1.00 2.02 H new ATOM 161 N ARG A 11 -7.117 6.542 4.193 1.00 0.35 N ATOM 162 CA ARG A 11 -7.012 7.988 3.992 1.00 0.36 C ATOM 163 C ARG A 11 -5.895 8.570 4.857 1.00 0.40 C ATOM 164 O ARG A 11 -5.803 8.264 6.048 1.00 0.48 O ATOM 165 CB ARG A 11 -8.344 8.674 4.312 1.00 0.44 C ATOM 166 CG ARG A 11 -8.905 8.324 5.683 1.00 0.53 C ATOM 167 CD ARG A 11 -10.218 9.045 5.946 1.00 1.11 C ATOM 168 NE ARG A 11 -11.174 8.213 6.678 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.365 8.644 7.102 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.753 9.895 6.867 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.172 7.821 7.763 1.00 2.89 N ATOM 0 H ARG A 11 -6.855 6.230 5.128 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.771 8.171 2.945 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.209 9.754 4.250 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.074 8.400 3.551 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.060 7.247 5.750 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.181 8.591 6.453 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.023 9.955 6.514 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.658 9.350 4.997 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.915 7.246 6.876 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.139 10.533 6.360 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -13.664 10.216 7.194 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.882 6.860 7.946 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -14.082 8.150 8.087 1.00 2.89 H new ATOM 185 N PHE A 12 -5.033 9.386 4.247 1.00 0.44 N ATOM 186 CA PHE A 12 -3.906 9.977 4.969 1.00 0.53 C ATOM 187 C PHE A 12 -3.710 11.443 4.600 1.00 0.62 C ATOM 188 O PHE A 12 -3.912 11.839 3.451 1.00 0.66 O ATOM 189 CB PHE A 12 -2.622 9.200 4.674 1.00 0.56 C ATOM 190 CG PHE A 12 -2.772 7.704 4.753 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.615 7.039 3.879 1.00 1.24 C ATOM 192 CD2 PHE A 12 -2.065 6.962 5.687 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.753 5.675 3.929 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.203 5.587 5.744 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.050 4.944 4.860 1.00 0.47 C ATOM 0 H PHE A 12 -5.093 9.651 3.264 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.133 9.920 6.034 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.271 9.466 3.677 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.851 9.514 5.378 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.173 7.603 3.146 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.401 7.462 6.376 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.414 5.174 3.237 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.651 5.017 6.477 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.160 3.870 4.900 1.00 0.47 H new ATOM 205 N MET A 13 -3.296 12.240 5.585 1.00 0.69 N ATOM 206 CA MET A 13 -3.049 13.664 5.372 1.00 0.79 C ATOM 207 C MET A 13 -1.735 13.884 4.615 1.00 0.70 C ATOM 208 O MET A 13 -1.569 14.896 3.931 1.00 0.76 O ATOM 209 CB MET A 13 -3.012 14.405 6.712 1.00 0.91 C ATOM 210 CG MET A 13 -4.388 14.629 7.320 1.00 1.48 C ATOM 211 SD MET A 13 -4.531 16.226 8.145 1.00 1.96 S ATOM 212 CE MET A 13 -3.575 15.926 9.630 1.00 3.12 C ATOM 0 H MET A 13 -3.125 11.922 6.539 1.00 0.69 H new ATOM 0 HA MET A 13 -3.865 14.062 4.769 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.401 13.838 7.415 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.524 15.370 6.571 1.00 0.91 H new ATOM 0 HG2 MET A 13 -5.143 14.560 6.537 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.598 13.834 8.036 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.569 16.825 10.247 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.021 15.104 10.190 1.00 3.12 H new ATOM 0 HE3 MET A 13 -2.552 15.666 9.358 1.00 3.12 H new ATOM 222 N ARG A 14 -0.808 12.929 4.739 1.00 0.58 N ATOM 223 CA ARG A 14 0.486 13.014 4.066 1.00 0.52 C ATOM 224 C ARG A 14 0.496 12.169 2.794 1.00 0.48 C ATOM 225 O ARG A 14 -0.272 11.213 2.665 1.00 0.48 O ATOM 226 CB ARG A 14 1.606 12.548 5.001 1.00 0.51 C ATOM 227 CG ARG A 14 1.831 13.464 6.194 1.00 0.65 C ATOM 228 CD ARG A 14 0.885 13.135 7.338 1.00 1.57 C ATOM 229 NE ARG A 14 1.583 13.042 8.622 1.00 2.36 N ATOM 230 CZ ARG A 14 0.968 13.012 9.806 1.00 3.31 C ATOM 231 NH1 ARG A 14 -0.360 13.066 9.882 1.00 3.59 N ATOM 232 NH2 ARG A 14 1.686 12.926 10.921 1.00 4.38 N ATOM 0 H ARG A 14 -0.933 12.087 5.301 1.00 0.58 H new ATOM 0 HA ARG A 14 0.654 14.056 3.795 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.372 11.547 5.363 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.533 12.473 4.433 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.862 13.371 6.535 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.688 14.501 5.890 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.113 13.902 7.401 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.381 12.191 7.131 1.00 1.57 H new ATOM 0 HE ARG A 14 2.602 12.997 8.611 1.00 2.36 H new ATOM 0 HH11 ARG A 14 -0.917 13.131 9.030 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -0.820 13.042 10.792 1.00 3.59 H new ATOM 0 HH21 ARG A 14 2.704 12.883 10.870 1.00 4.38 H new ATOM 0 HH22 ARG A 14 1.219 12.903 11.828 1.00 4.38 H new ATOM 246 N SER A 15 1.377 12.526 1.862 1.00 0.50 N ATOM 247 CA SER A 15 1.501 11.803 0.600 1.00 0.55 C ATOM 248 C SER A 15 2.536 10.684 0.718 1.00 0.51 C ATOM 249 O SER A 15 2.297 9.557 0.283 1.00 0.54 O ATOM 250 CB SER A 15 1.862 12.767 -0.532 1.00 0.66 C ATOM 251 OG SER A 15 3.152 12.506 -1.067 1.00 0.69 O ATOM 0 H SER A 15 2.017 13.314 1.958 1.00 0.50 H new ATOM 0 HA SER A 15 0.540 11.346 0.366 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.119 12.688 -1.325 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.825 13.791 -0.161 1.00 0.66 H new ATOM 0 HG SER A 15 3.342 13.142 -1.788 1.00 0.69 H new ATOM 257 N ASP A 16 3.683 11.008 1.321 1.00 0.49 N ATOM 258 CA ASP A 16 4.761 10.035 1.512 1.00 0.53 C ATOM 259 C ASP A 16 4.344 8.949 2.500 1.00 0.48 C ATOM 260 O ASP A 16 4.530 7.759 2.238 1.00 0.52 O ATOM 261 CB ASP A 16 6.052 10.716 2.001 1.00 0.59 C ATOM 262 CG ASP A 16 5.800 11.968 2.827 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.515 11.837 4.035 1.00 1.27 O ATOM 264 OD2 ASP A 16 5.886 13.078 2.262 1.00 1.14 O ATOM 0 H ASP A 16 3.889 11.938 1.686 1.00 0.49 H new ATOM 0 HA ASP A 16 4.959 9.576 0.543 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.625 10.006 2.597 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.666 10.976 1.139 1.00 0.59 H new ATOM 269 N HIS A 17 3.773 9.367 3.630 1.00 0.44 N ATOM 270 CA HIS A 17 3.320 8.430 4.656 1.00 0.44 C ATOM 271 C HIS A 17 2.244 7.505 4.101 1.00 0.38 C ATOM 272 O HIS A 17 2.278 6.295 4.329 1.00 0.42 O ATOM 273 CB HIS A 17 2.778 9.186 5.868 1.00 0.48 C ATOM 274 CG HIS A 17 3.834 9.870 6.678 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.581 10.450 7.902 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.152 10.073 6.432 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.695 10.981 8.374 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.662 10.765 7.502 1.00 0.76 N ATOM 0 H HIS A 17 3.614 10.349 3.857 1.00 0.44 H new ATOM 0 HA HIS A 17 4.174 7.828 4.967 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.057 9.929 5.528 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.238 8.488 6.508 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.698 9.751 5.558 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.797 11.503 9.314 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.632 11.064 7.606 1.00 0.76 H new ATOM 287 N LEU A 18 1.297 8.080 3.358 1.00 0.35 N ATOM 288 CA LEU A 18 0.222 7.306 2.755 1.00 0.35 C ATOM 289 C LEU A 18 0.790 6.227 1.846 1.00 0.37 C ATOM 290 O LEU A 18 0.385 5.067 1.919 1.00 0.39 O ATOM 291 CB LEU A 18 -0.692 8.220 1.950 1.00 0.44 C ATOM 292 CG LEU A 18 -1.973 7.571 1.438 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.038 8.624 1.222 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.716 6.800 0.158 1.00 0.85 C ATOM 0 H LEU A 18 1.257 9.080 3.162 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.351 6.833 3.552 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.960 9.076 2.569 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.133 8.606 1.097 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.326 6.864 2.189 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.949 8.150 0.856 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.246 9.130 2.165 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.688 9.351 0.489 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.645 6.347 -0.187 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.338 7.479 -0.606 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -0.979 6.019 0.345 1.00 0.85 H new ATOM 306 N THR A 19 1.735 6.619 0.990 1.00 0.42 N ATOM 307 CA THR A 19 2.360 5.680 0.073 1.00 0.50 C ATOM 308 C THR A 19 3.066 4.566 0.846 1.00 0.55 C ATOM 309 O THR A 19 3.107 3.421 0.393 1.00 0.62 O ATOM 310 CB THR A 19 3.348 6.398 -0.855 1.00 0.59 C ATOM 311 OG1 THR A 19 2.705 7.447 -1.562 1.00 0.59 O ATOM 312 CG2 THR A 19 3.988 5.483 -1.879 1.00 0.73 C ATOM 0 H THR A 19 2.079 7.576 0.917 1.00 0.42 H new ATOM 0 HA THR A 19 1.578 5.234 -0.542 1.00 0.50 H new ATOM 0 HB THR A 19 4.128 6.783 -0.197 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.529 8.193 -0.952 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.675 6.057 -2.501 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.537 4.692 -1.368 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.214 5.041 -2.506 1.00 0.73 H new ATOM 320 N LEU A 20 3.594 4.905 2.031 1.00 0.54 N ATOM 321 CA LEU A 20 4.264 3.922 2.879 1.00 0.63 C ATOM 322 C LEU A 20 3.302 2.776 3.187 1.00 0.62 C ATOM 323 O LEU A 20 3.675 1.604 3.133 1.00 0.71 O ATOM 324 CB LEU A 20 4.748 4.587 4.177 1.00 0.64 C ATOM 325 CG LEU A 20 5.746 3.779 5.014 1.00 0.72 C ATOM 326 CD1 LEU A 20 5.082 2.553 5.625 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.952 3.376 4.176 1.00 0.87 C ATOM 0 H LEU A 20 3.568 5.848 2.418 1.00 0.54 H new ATOM 0 HA LEU A 20 5.133 3.523 2.356 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.207 5.543 3.923 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.878 4.806 4.796 1.00 0.64 H new ATOM 0 HG LEU A 20 6.092 4.415 5.829 1.00 0.72 H new ATOM 0 HD11 LEU A 20 5.813 1.998 6.213 1.00 0.84 H new ATOM 0 HD12 LEU A 20 4.261 2.867 6.269 1.00 0.84 H new ATOM 0 HD13 LEU A 20 4.696 1.914 4.831 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.647 2.804 4.790 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.623 2.765 3.335 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.450 4.270 3.802 1.00 0.87 H new ATOM 339 N HIS A 21 2.055 3.137 3.487 1.00 0.53 N ATOM 340 CA HIS A 21 1.005 2.173 3.785 1.00 0.53 C ATOM 341 C HIS A 21 0.802 1.197 2.637 1.00 0.54 C ATOM 342 O HIS A 21 0.765 -0.011 2.839 1.00 0.60 O ATOM 343 CB HIS A 21 -0.320 2.923 4.065 1.00 0.47 C ATOM 344 CG HIS A 21 -1.418 2.695 3.053 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.130 3.705 2.452 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.931 1.540 2.554 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.038 3.142 1.642 1.00 0.88 C ATOM 348 NE2 HIS A 21 -2.955 1.832 1.669 1.00 0.47 N ATOM 0 H HIS A 21 1.747 4.109 3.529 1.00 0.53 H new ATOM 0 HA HIS A 21 1.308 1.604 4.664 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.686 2.625 5.047 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.110 3.991 4.114 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -1.992 4.705 2.596 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.592 0.547 2.809 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.747 3.695 1.044 1.00 0.88 H new ATOM 356 N ILE A 22 0.621 1.750 1.443 1.00 0.51 N ATOM 357 CA ILE A 22 0.347 0.962 0.241 1.00 0.54 C ATOM 358 C ILE A 22 1.376 -0.146 -0.009 1.00 0.63 C ATOM 359 O ILE A 22 1.123 -1.050 -0.805 1.00 0.70 O ATOM 360 CB ILE A 22 0.192 1.869 -1.002 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.723 3.054 -0.678 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.395 1.089 -2.169 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.386 4.308 -1.439 1.00 0.51 C ATOM 0 H ILE A 22 0.659 2.756 1.278 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.603 0.459 0.423 1.00 0.54 H new ATOM 0 HB ILE A 22 1.181 2.234 -1.280 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.754 2.775 -0.895 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.667 3.263 0.390 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.495 1.747 -3.032 1.00 0.62 H new ATOM 0 HG22 ILE A 22 0.265 0.258 -2.420 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.376 0.702 -1.892 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.077 5.102 -1.156 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.634 4.613 -1.204 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.470 4.118 -2.509 1.00 0.51 H new ATOM 375 N LEU A 23 2.515 -0.111 0.693 1.00 0.65 N ATOM 376 CA LEU A 23 3.520 -1.158 0.542 1.00 0.75 C ATOM 377 C LEU A 23 2.898 -2.528 0.832 1.00 0.79 C ATOM 378 O LEU A 23 3.263 -3.522 0.205 1.00 0.86 O ATOM 379 CB LEU A 23 4.711 -0.913 1.473 1.00 0.84 C ATOM 380 CG LEU A 23 5.935 -0.282 0.804 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.257 1.065 1.434 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.135 -1.216 0.895 1.00 1.27 C ATOM 0 H LEU A 23 2.757 0.621 1.360 1.00 0.65 H new ATOM 0 HA LEU A 23 3.882 -1.139 -0.486 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.388 -0.267 2.289 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.008 -1.863 1.917 1.00 0.84 H new ATOM 0 HG LEU A 23 5.704 -0.120 -0.249 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.130 1.496 0.944 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.406 1.735 1.315 1.00 0.85 H new ATOM 0 HD13 LEU A 23 6.466 0.930 2.495 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.995 -0.751 0.414 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.366 -1.411 1.942 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.903 -2.156 0.394 1.00 1.27 H new ATOM 394 N LEU A 24 1.943 -2.570 1.776 1.00 0.77 N ATOM 395 CA LEU A 24 1.260 -3.823 2.130 1.00 0.85 C ATOM 396 C LEU A 24 0.583 -4.459 0.912 1.00 0.79 C ATOM 397 O LEU A 24 0.561 -5.684 0.778 1.00 0.83 O ATOM 398 CB LEU A 24 0.215 -3.596 3.231 1.00 0.91 C ATOM 399 CG LEU A 24 -0.712 -2.389 3.038 1.00 1.22 C ATOM 400 CD1 LEU A 24 -2.060 -2.809 2.469 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.893 -1.658 4.359 1.00 1.80 C ATOM 0 H LEU A 24 1.629 -1.756 2.304 1.00 0.77 H new ATOM 0 HA LEU A 24 2.026 -4.504 2.501 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.400 -4.492 3.311 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.736 -3.481 4.181 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.248 -1.714 2.318 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.692 -1.930 2.345 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.913 -3.290 1.502 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.541 -3.509 3.152 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.552 -0.802 4.214 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.332 -2.335 5.092 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.076 -1.312 4.719 1.00 1.80 H new