USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 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 137:sc= -1.19! USER MOD Set 1.2: A 8 CYS SG : rot -57:sc= -2.3! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.3! C(o=-14!,f=-19!) USER MOD Single : A 10 LYS NZ :NH3+ -147:sc= -0.0246 (180deg=-1.42!) 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= -0.078 X(o=-0.078,f=-0.12) USER MOD Single : A 19 THR OG1 : rot 75:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.364 9.163 -0.679 1.00 0.50 N ATOM 65 CA ALA A 4 -7.129 7.931 -0.504 1.00 0.42 C ATOM 66 C ALA A 4 -6.545 6.803 -1.354 1.00 0.41 C ATOM 67 O ALA A 4 -6.106 7.032 -2.483 1.00 0.55 O ATOM 68 CB ALA A 4 -8.591 8.162 -0.861 1.00 0.49 C ATOM 0 HA ALA A 4 -7.066 7.635 0.543 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.149 7.236 -0.726 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.006 8.934 -0.213 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.666 8.482 -1.900 1.00 0.49 H new ATOM 74 N CYS A 5 -6.538 5.586 -0.807 1.00 0.36 N ATOM 75 CA CYS A 5 -6.001 4.431 -1.526 1.00 0.37 C ATOM 76 C CYS A 5 -6.950 3.973 -2.631 1.00 0.45 C ATOM 77 O CYS A 5 -8.163 3.893 -2.426 1.00 0.50 O ATOM 78 CB CYS A 5 -5.738 3.266 -0.567 1.00 0.38 C ATOM 79 SG CYS A 5 -4.596 2.023 -1.218 1.00 0.40 S ATOM 0 H CYS A 5 -6.896 5.376 0.125 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.060 4.743 -1.980 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.336 3.660 0.366 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.686 2.784 -0.328 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.757 1.675 -0.288 1.00 0.40 H new ATOM 85 N PRO A 6 -6.406 3.655 -3.820 1.00 0.49 N ATOM 86 CA PRO A 6 -7.205 3.189 -4.957 1.00 0.59 C ATOM 87 C PRO A 6 -7.654 1.731 -4.801 1.00 0.60 C ATOM 88 O PRO A 6 -8.576 1.285 -5.486 1.00 0.67 O ATOM 89 CB PRO A 6 -6.244 3.335 -6.137 1.00 0.63 C ATOM 90 CG PRO A 6 -4.888 3.167 -5.544 1.00 0.56 C ATOM 91 CD PRO A 6 -4.965 3.716 -4.144 1.00 0.48 C ATOM 0 HA PRO A 6 -8.131 3.754 -5.068 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.438 2.582 -6.901 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.349 4.309 -6.615 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.596 2.117 -5.534 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.139 3.700 -6.130 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.373 3.122 -3.448 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.586 4.737 -4.093 1.00 0.48 H new ATOM 99 N GLU A 7 -6.995 0.995 -3.898 1.00 0.56 N ATOM 100 CA GLU A 7 -7.323 -0.407 -3.653 1.00 0.62 C ATOM 101 C GLU A 7 -8.167 -0.564 -2.388 1.00 0.64 C ATOM 102 O GLU A 7 -9.178 -1.269 -2.395 1.00 0.74 O ATOM 103 CB GLU A 7 -6.040 -1.234 -3.534 1.00 0.64 C ATOM 104 CG GLU A 7 -6.238 -2.716 -3.811 1.00 1.05 C ATOM 105 CD GLU A 7 -4.926 -3.446 -4.038 1.00 1.65 C ATOM 106 OE1 GLU A 7 -4.413 -3.404 -5.176 1.00 2.44 O ATOM 107 OE2 GLU A 7 -4.413 -4.058 -3.078 1.00 1.92 O ATOM 0 H GLU A 7 -6.230 1.352 -3.326 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.908 -0.770 -4.498 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.299 -0.840 -4.229 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.632 -1.113 -2.530 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.763 -3.172 -2.972 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.874 -2.837 -4.688 1.00 1.05 H new ATOM 114 N CYS A 8 -7.747 0.094 -1.302 1.00 0.56 N ATOM 115 CA CYS A 8 -8.467 0.023 -0.031 1.00 0.60 C ATOM 116 C CYS A 8 -9.080 1.374 0.337 1.00 0.55 C ATOM 117 O CYS A 8 -8.810 2.388 -0.307 1.00 0.52 O ATOM 118 CB CYS A 8 -7.531 -0.455 1.081 1.00 0.62 C ATOM 119 SG CYS A 8 -6.271 0.747 1.558 1.00 0.51 S ATOM 0 H CYS A 8 -6.913 0.681 -1.280 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.280 -0.694 -0.145 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.127 -0.707 1.958 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.038 -1.371 0.756 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.560 1.067 0.517 1.00 0.51 H new ATOM 125 N PRO A 9 -9.931 1.397 1.377 1.00 0.60 N ATOM 126 CA PRO A 9 -10.605 2.608 1.833 1.00 0.60 C ATOM 127 C PRO A 9 -9.822 3.385 2.903 1.00 0.53 C ATOM 128 O PRO A 9 -10.408 3.870 3.873 1.00 0.61 O ATOM 129 CB PRO A 9 -11.903 2.048 2.411 1.00 0.71 C ATOM 130 CG PRO A 9 -11.534 0.703 2.954 1.00 0.74 C ATOM 131 CD PRO A 9 -10.324 0.228 2.181 1.00 0.69 C ATOM 0 HA PRO A 9 -10.733 3.335 1.031 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.298 2.695 3.194 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.674 1.967 1.645 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.310 0.766 4.019 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.362 0.002 2.843 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.521 -0.085 2.849 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.565 -0.627 1.550 1.00 0.69 H new ATOM 139 N LYS A 10 -8.501 3.517 2.723 1.00 0.45 N ATOM 140 CA LYS A 10 -7.678 4.253 3.682 1.00 0.40 C ATOM 141 C LYS A 10 -7.605 5.731 3.301 1.00 0.36 C ATOM 142 O LYS A 10 -7.878 6.105 2.158 1.00 0.45 O ATOM 143 CB LYS A 10 -6.258 3.670 3.779 1.00 0.42 C ATOM 144 CG LYS A 10 -6.162 2.280 4.410 1.00 0.59 C ATOM 145 CD LYS A 10 -7.518 1.607 4.572 1.00 0.95 C ATOM 146 CE LYS A 10 -7.407 0.302 5.345 1.00 1.27 C ATOM 147 NZ LYS A 10 -8.693 -0.450 5.359 1.00 2.02 N ATOM 0 H LYS A 10 -7.988 3.128 1.932 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.152 4.154 4.659 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.832 3.626 2.777 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.640 4.357 4.358 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -5.521 1.650 3.793 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.684 2.362 5.386 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -8.200 2.281 5.091 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -7.948 1.413 3.589 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -6.629 -0.318 4.899 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -7.099 0.512 6.369 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -8.784 -0.965 6.258 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -9.486 0.216 5.260 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -8.708 -1.126 4.569 1.00 2.02 H new ATOM 161 N ARG A 11 -7.238 6.563 4.270 1.00 0.35 N ATOM 162 CA ARG A 11 -7.129 8.007 4.057 1.00 0.36 C ATOM 163 C ARG A 11 -6.056 8.609 4.962 1.00 0.40 C ATOM 164 O ARG A 11 -6.040 8.356 6.168 1.00 0.48 O ATOM 165 CB ARG A 11 -8.475 8.702 4.309 1.00 0.44 C ATOM 166 CG ARG A 11 -9.532 7.823 4.969 1.00 0.53 C ATOM 167 CD ARG A 11 -9.240 7.596 6.444 1.00 1.11 C ATOM 168 NE ARG A 11 -10.465 7.442 7.230 1.00 1.71 N ATOM 169 CZ ARG A 11 -10.502 6.957 8.475 1.00 2.28 C ATOM 170 NH1 ARG A 11 -9.384 6.573 9.085 1.00 2.70 N ATOM 171 NH2 ARG A 11 -11.664 6.855 9.112 1.00 2.89 N ATOM 0 H ARG A 11 -7.009 6.262 5.217 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.843 8.168 3.018 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.305 9.576 4.937 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.865 9.064 3.358 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -10.511 8.289 4.860 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.577 6.862 4.456 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -8.622 6.705 6.558 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -8.664 8.436 6.832 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.347 7.723 6.800 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -8.488 6.647 8.603 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -9.422 6.204 10.035 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.526 7.147 8.651 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -11.694 6.485 10.062 1.00 2.89 H new ATOM 185 N PHE A 12 -5.151 9.391 4.369 1.00 0.44 N ATOM 186 CA PHE A 12 -4.062 10.010 5.124 1.00 0.53 C ATOM 187 C PHE A 12 -3.855 11.465 4.713 1.00 0.62 C ATOM 188 O PHE A 12 -4.180 11.858 3.590 1.00 0.66 O ATOM 189 CB PHE A 12 -2.755 9.239 4.917 1.00 0.56 C ATOM 190 CG PHE A 12 -2.894 7.738 4.963 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.714 7.078 4.063 1.00 1.24 C ATOM 192 CD2 PHE A 12 -2.192 6.988 5.892 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.833 5.710 4.084 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.311 5.610 5.921 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.133 4.972 5.012 1.00 0.47 C ATOM 0 H PHE A 12 -5.151 9.609 3.373 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.342 9.979 6.177 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.331 9.522 3.953 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -2.042 9.548 5.682 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.269 7.648 3.333 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.545 7.484 6.601 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.476 5.213 3.372 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.763 5.034 6.652 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.226 3.896 5.029 1.00 0.47 H new ATOM 205 N MET A 13 -3.292 12.255 5.627 1.00 0.69 N ATOM 206 CA MET A 13 -3.012 13.665 5.364 1.00 0.79 C ATOM 207 C MET A 13 -1.631 13.841 4.719 1.00 0.70 C ATOM 208 O MET A 13 -1.344 14.886 4.133 1.00 0.76 O ATOM 209 CB MET A 13 -3.101 14.486 6.659 1.00 0.91 C ATOM 210 CG MET A 13 -2.068 14.099 7.707 1.00 1.48 C ATOM 211 SD MET A 13 -2.524 14.645 9.365 1.00 1.96 S ATOM 212 CE MET A 13 -3.267 13.153 10.020 1.00 3.12 C ATOM 0 H MET A 13 -3.020 11.941 6.559 1.00 0.69 H new ATOM 0 HA MET A 13 -3.765 14.030 4.666 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.981 15.542 6.417 1.00 0.91 H new ATOM 0 HB3 MET A 13 -4.098 14.368 7.085 1.00 0.91 H new ATOM 0 HG2 MET A 13 -1.943 13.016 7.706 1.00 1.48 H new ATOM 0 HG3 MET A 13 -1.104 14.531 7.438 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.600 13.331 11.042 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.121 12.871 9.404 1.00 3.12 H new ATOM 0 HE3 MET A 13 -2.533 12.348 10.013 1.00 3.12 H new ATOM 222 N ARG A 14 -0.783 12.809 4.824 1.00 0.58 N ATOM 223 CA ARG A 14 0.561 12.846 4.247 1.00 0.52 C ATOM 224 C ARG A 14 0.595 12.103 2.913 1.00 0.48 C ATOM 225 O ARG A 14 -0.256 11.254 2.645 1.00 0.48 O ATOM 226 CB ARG A 14 1.581 12.223 5.210 1.00 0.51 C ATOM 227 CG ARG A 14 1.454 12.710 6.647 1.00 0.65 C ATOM 228 CD ARG A 14 0.556 11.796 7.468 1.00 1.57 C ATOM 229 NE ARG A 14 1.280 11.146 8.559 1.00 2.36 N ATOM 230 CZ ARG A 14 0.909 9.993 9.122 1.00 3.31 C ATOM 231 NH1 ARG A 14 -0.184 9.355 8.704 1.00 3.59 N ATOM 232 NH2 ARG A 14 1.633 9.476 10.108 1.00 4.38 N ATOM 0 H ARG A 14 -1.008 11.938 5.305 1.00 0.58 H new ATOM 0 HA ARG A 14 0.825 13.890 4.078 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.466 11.139 5.193 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.586 12.443 4.850 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.442 12.758 7.105 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.050 13.722 6.655 1.00 0.65 H new ATOM 0 HD2 ARG A 14 -0.272 12.375 7.878 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.123 11.036 6.818 1.00 1.57 H new ATOM 0 HE ARG A 14 2.121 11.602 8.913 1.00 2.36 H new ATOM 0 HH11 ARG A 14 -0.745 9.747 7.948 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -0.459 8.475 9.140 1.00 3.59 H new ATOM 0 HH21 ARG A 14 2.470 9.959 10.434 1.00 4.38 H new ATOM 0 HH22 ARG A 14 1.352 8.596 10.540 1.00 4.38 H new ATOM 246 N SER A 15 1.582 12.430 2.081 1.00 0.50 N ATOM 247 CA SER A 15 1.727 11.795 0.774 1.00 0.55 C ATOM 248 C SER A 15 2.708 10.622 0.826 1.00 0.51 C ATOM 249 O SER A 15 2.386 9.517 0.387 1.00 0.54 O ATOM 250 CB SER A 15 2.160 12.823 -0.269 1.00 0.66 C ATOM 251 OG SER A 15 3.097 12.286 -1.189 1.00 0.69 O ATOM 0 H SER A 15 2.293 13.131 2.289 1.00 0.50 H new ATOM 0 HA SER A 15 0.756 11.393 0.485 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.284 13.180 -0.811 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.598 13.686 0.233 1.00 0.66 H new ATOM 0 HG SER A 15 3.347 12.974 -1.840 1.00 0.69 H new ATOM 257 N ASP A 16 3.909 10.872 1.356 1.00 0.49 N ATOM 258 CA ASP A 16 4.939 9.837 1.454 1.00 0.53 C ATOM 259 C ASP A 16 4.572 8.770 2.487 1.00 0.48 C ATOM 260 O ASP A 16 4.763 7.577 2.245 1.00 0.52 O ATOM 261 CB ASP A 16 6.305 10.462 1.784 1.00 0.59 C ATOM 262 CG ASP A 16 6.386 11.040 3.188 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.474 11.803 3.578 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.370 10.738 3.894 1.00 1.14 O ATOM 0 H ASP A 16 4.190 11.781 1.723 1.00 0.49 H new ATOM 0 HA ASP A 16 5.005 9.346 0.483 1.00 0.53 H new ATOM 0 HB2 ASP A 16 7.080 9.704 1.667 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.518 11.251 1.062 1.00 0.59 H new ATOM 269 N HIS A 17 4.038 9.201 3.633 1.00 0.44 N ATOM 270 CA HIS A 17 3.641 8.270 4.689 1.00 0.44 C ATOM 271 C HIS A 17 2.460 7.417 4.239 1.00 0.38 C ATOM 272 O HIS A 17 2.419 6.215 4.504 1.00 0.42 O ATOM 273 CB HIS A 17 3.282 9.023 5.969 1.00 0.48 C ATOM 274 CG HIS A 17 4.470 9.582 6.689 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.401 10.099 7.963 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.762 9.708 6.303 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.595 10.522 8.329 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.439 10.296 7.341 1.00 0.76 N ATOM 0 H HIS A 17 3.872 10.183 3.851 1.00 0.44 H new ATOM 0 HA HIS A 17 4.488 7.616 4.895 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.601 9.837 5.723 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.746 8.350 6.638 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.181 9.403 5.355 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.840 10.977 9.277 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.434 10.522 7.348 1.00 0.76 H new ATOM 287 N LEU A 18 1.509 8.041 3.541 1.00 0.35 N ATOM 288 CA LEU A 18 0.343 7.333 3.036 1.00 0.35 C ATOM 289 C LEU A 18 0.773 6.241 2.072 1.00 0.37 C ATOM 290 O LEU A 18 0.298 5.108 2.151 1.00 0.39 O ATOM 291 CB LEU A 18 -0.589 8.307 2.329 1.00 0.44 C ATOM 292 CG LEU A 18 -1.871 7.702 1.767 1.00 0.59 C ATOM 293 CD1 LEU A 18 -2.911 8.786 1.580 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.609 6.984 0.457 1.00 0.85 C ATOM 0 H LEU A 18 1.528 9.036 3.315 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.184 6.878 3.875 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.858 9.098 3.029 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.042 8.777 1.512 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.246 6.967 2.479 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.825 8.348 1.178 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.125 9.255 2.541 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.533 9.537 0.886 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.541 6.563 0.080 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.209 7.690 -0.271 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -0.888 6.183 0.619 1.00 0.85 H new ATOM 306 N THR A 19 1.681 6.590 1.161 1.00 0.42 N ATOM 307 CA THR A 19 2.179 5.635 0.189 1.00 0.50 C ATOM 308 C THR A 19 2.876 4.473 0.894 1.00 0.55 C ATOM 309 O THR A 19 2.822 3.335 0.425 1.00 0.62 O ATOM 310 CB THR A 19 3.132 6.312 -0.803 1.00 0.59 C ATOM 311 OG1 THR A 19 2.494 7.396 -1.454 1.00 0.59 O ATOM 312 CG2 THR A 19 3.649 5.375 -1.875 1.00 0.73 C ATOM 0 H THR A 19 2.081 7.525 1.081 1.00 0.42 H new ATOM 0 HA THR A 19 1.330 5.243 -0.371 1.00 0.50 H new ATOM 0 HB THR A 19 3.976 6.652 -0.202 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.422 8.152 -0.835 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.317 5.919 -2.542 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.192 4.553 -1.409 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.810 4.978 -2.446 1.00 0.73 H new ATOM 320 N LEU A 20 3.505 4.763 2.043 1.00 0.54 N ATOM 321 CA LEU A 20 4.180 3.731 2.828 1.00 0.63 C ATOM 322 C LEU A 20 3.186 2.633 3.198 1.00 0.62 C ATOM 323 O LEU A 20 3.531 1.451 3.226 1.00 0.71 O ATOM 324 CB LEU A 20 4.798 4.338 4.092 1.00 0.64 C ATOM 325 CG LEU A 20 5.775 3.425 4.839 1.00 0.72 C ATOM 326 CD1 LEU A 20 6.958 4.223 5.366 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.067 2.703 5.975 1.00 0.87 C ATOM 0 H LEU A 20 3.558 5.700 2.443 1.00 0.54 H new ATOM 0 HA LEU A 20 4.981 3.299 2.229 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.319 5.256 3.819 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.994 4.618 4.772 1.00 0.64 H new ATOM 0 HG LEU A 20 6.151 2.679 4.139 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.640 3.557 5.893 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.481 4.692 4.532 1.00 0.84 H new ATOM 0 HD13 LEU A 20 6.602 4.993 6.050 1.00 0.84 H new ATOM 0 HD21 LEU A 20 5.776 2.059 6.495 1.00 0.87 H new ATOM 0 HD22 LEU A 20 4.661 3.434 6.674 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.255 2.098 5.572 1.00 0.87 H new ATOM 339 N HIS A 21 1.942 3.041 3.459 1.00 0.53 N ATOM 340 CA HIS A 21 0.874 2.116 3.802 1.00 0.53 C ATOM 341 C HIS A 21 0.598 1.162 2.647 1.00 0.54 C ATOM 342 O HIS A 21 0.513 -0.050 2.835 1.00 0.60 O ATOM 343 CB HIS A 21 -0.405 2.910 4.148 1.00 0.47 C ATOM 344 CG HIS A 21 -1.539 2.759 3.166 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.189 3.817 2.576 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.145 1.643 2.688 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.153 3.319 1.792 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.165 2.006 1.824 1.00 0.47 N ATOM 0 H HIS A 21 1.653 4.019 3.437 1.00 0.53 H new ATOM 0 HA HIS A 21 1.182 1.528 4.666 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.753 2.596 5.132 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.148 3.967 4.223 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -1.975 4.805 2.711 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.874 0.629 2.942 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.834 3.920 1.208 1.00 0.88 H new ATOM 356 N ILE A 22 0.423 1.742 1.463 1.00 0.51 N ATOM 357 CA ILE A 22 0.104 0.987 0.251 1.00 0.54 C ATOM 358 C ILE A 22 1.172 -0.056 -0.092 1.00 0.63 C ATOM 359 O ILE A 22 0.901 -0.992 -0.846 1.00 0.70 O ATOM 360 CB ILE A 22 -0.126 1.928 -0.956 1.00 0.51 C ATOM 361 CG1 ILE A 22 -1.009 3.113 -0.547 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.782 1.181 -2.107 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.688 4.389 -1.278 1.00 0.51 C ATOM 0 H ILE A 22 0.498 2.748 1.315 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.822 0.452 0.463 1.00 0.54 H new ATOM 0 HB ILE A 22 0.846 2.297 -1.284 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.053 2.855 -0.726 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.901 3.282 0.524 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.934 1.863 -2.944 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.139 0.359 -2.421 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.744 0.785 -1.782 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.353 5.182 -0.936 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.346 4.672 -1.079 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.824 4.239 -2.349 1.00 0.51 H new ATOM 375 N LEU A 23 2.373 0.085 0.475 1.00 0.65 N ATOM 376 CA LEU A 23 3.445 -0.876 0.229 1.00 0.75 C ATOM 377 C LEU A 23 3.007 -2.291 0.622 1.00 0.79 C ATOM 378 O LEU A 23 3.456 -3.272 0.026 1.00 0.86 O ATOM 379 CB LEU A 23 4.710 -0.488 0.998 1.00 0.84 C ATOM 380 CG LEU A 23 5.942 -0.217 0.131 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.849 0.810 0.793 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.702 -1.510 -0.136 1.00 1.27 C ATOM 0 H LEU A 23 2.624 0.849 1.102 1.00 0.65 H new ATOM 0 HA LEU A 23 3.667 -0.862 -0.838 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.498 0.403 1.589 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.948 -1.287 1.700 1.00 0.84 H new ATOM 0 HG LEU A 23 5.607 0.188 -0.824 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.719 0.988 0.161 1.00 0.85 H new ATOM 0 HD12 LEU A 23 6.303 1.743 0.930 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.176 0.435 1.763 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.575 -1.298 -0.754 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.024 -1.945 0.810 1.00 1.27 H new ATOM 0 HD23 LEU A 23 6.052 -2.214 -0.656 1.00 1.27 H new ATOM 394 N LEU A 24 2.123 -2.391 1.628 1.00 0.77 N ATOM 395 CA LEU A 24 1.627 -3.687 2.094 1.00 0.85 C ATOM 396 C LEU A 24 0.769 -4.395 1.032 1.00 0.79 C ATOM 397 O LEU A 24 0.586 -5.612 1.095 1.00 0.83 O ATOM 398 CB LEU A 24 0.848 -3.515 3.412 1.00 0.91 C ATOM 399 CG LEU A 24 -0.664 -3.230 3.312 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.994 -2.250 2.194 1.00 1.74 C ATOM 401 CD2 LEU A 24 -1.445 -4.526 3.138 1.00 1.80 C ATOM 0 H LEU A 24 1.741 -1.590 2.130 1.00 0.77 H new ATOM 0 HA LEU A 24 2.491 -4.326 2.277 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.981 -4.421 4.002 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.308 -2.700 3.971 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.964 -2.761 4.249 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.070 -2.081 2.164 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.484 -1.304 2.377 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -0.664 -2.662 1.240 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -2.510 -4.303 3.070 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.120 -5.027 2.226 1.00 1.80 H new ATOM 0 HD23 LEU A 24 -1.265 -5.177 3.994 1.00 1.80 H new