USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 287 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 22 CYS SG : rot -165:sc= 1.9 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.373 X(o=-1.4,f=-1.4) USER MOD Set 1.3: A 42 HIS : no HE2:sc= -2.9! C(o=-1.4!,f=-7.6!) USER MOD Set 2.1: A 11 CYS SG : rot -157:sc= -0.435 USER MOD Set 2.2: A 14 HIS : no HD1:sc= 0.546 K(o=1.5,f=-3.3!) USER MOD Set 2.3: A 30 CYS SG : rot -47:sc= 0.93 USER MOD Set 2.4: A 33 CYS SG : rot 180:sc= 0.471 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -2.37! K(o=-2.4!,f=-0.92) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 101:sc= 0.477 USER MOD Single : A 39 HIS : no HD1:sc= -0.132 X(o=-0.13,f=-0.39) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -6.384 -6.513 9.724 1.00 0.00 N ATOM 82 CA SER A 9 -4.966 -6.525 10.064 1.00 0.00 C ATOM 83 C SER A 9 -4.626 -5.380 11.013 1.00 0.00 C ATOM 84 O SER A 9 -5.242 -4.315 10.966 1.00 0.00 O ATOM 85 CB SER A 9 -4.115 -6.422 8.797 1.00 0.00 C ATOM 86 OG SER A 9 -3.865 -7.703 8.245 1.00 0.00 O ATOM 0 HA SER A 9 -4.746 -7.467 10.565 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.625 -5.799 8.062 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.170 -5.932 9.029 1.00 0.00 H new ATOM 0 HG SER A 9 -3.321 -7.610 7.435 1.00 0.00 H new ATOM 92 N LEU A 10 -3.640 -5.607 11.875 1.00 0.00 N ATOM 93 CA LEU A 10 -3.216 -4.596 12.837 1.00 0.00 C ATOM 94 C LEU A 10 -1.721 -4.706 13.119 1.00 0.00 C ATOM 95 O LEU A 10 -1.104 -5.740 12.862 1.00 0.00 O ATOM 96 CB LEU A 10 -4.005 -4.740 14.139 1.00 0.00 C ATOM 97 CG LEU A 10 -5.516 -4.918 13.993 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.083 -5.673 15.185 1.00 0.00 C ATOM 99 CD2 LEU A 10 -6.200 -3.568 13.840 1.00 0.00 C ATOM 0 H LEU A 10 -3.119 -6.483 11.927 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.414 -3.614 12.407 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.610 -5.596 14.687 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.821 -3.857 14.751 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.708 -5.504 13.094 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.160 -5.790 15.063 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.616 -6.656 15.249 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.880 -5.115 16.099 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.275 -3.714 13.737 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.999 -2.957 14.720 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.816 -3.064 12.953 1.00 0.00 H new ATOM 111 N CYS A 11 -1.144 -3.633 13.651 1.00 0.00 N ATOM 112 CA CYS A 11 0.278 -3.609 13.970 1.00 0.00 C ATOM 113 C CYS A 11 0.580 -4.494 15.176 1.00 0.00 C ATOM 114 O CYS A 11 -0.111 -4.455 16.195 1.00 0.00 O ATOM 115 CB CYS A 11 0.734 -2.175 14.249 1.00 0.00 C ATOM 116 SG CYS A 11 2.543 -1.976 14.346 1.00 0.00 S ATOM 0 H CYS A 11 -1.640 -2.769 13.870 1.00 0.00 H new ATOM 0 HA CYS A 11 0.825 -3.997 13.111 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.349 -1.523 13.465 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.291 -1.840 15.187 1.00 0.00 H new ATOM 0 HG CYS A 11 2.826 -0.908 15.032 1.00 0.00 H new ATOM 121 N PRO A 12 1.637 -5.311 15.060 1.00 0.00 N ATOM 122 CA PRO A 12 2.055 -6.221 16.130 1.00 0.00 C ATOM 123 C PRO A 12 2.638 -5.478 17.328 1.00 0.00 C ATOM 124 O PRO A 12 3.098 -6.095 18.288 1.00 0.00 O ATOM 125 CB PRO A 12 3.129 -7.084 15.463 1.00 0.00 C ATOM 126 CG PRO A 12 3.663 -6.238 14.359 1.00 0.00 C ATOM 127 CD PRO A 12 2.505 -5.410 13.875 1.00 0.00 C ATOM 0 HA PRO A 12 1.217 -6.792 16.529 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.914 -7.355 16.169 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.709 -8.014 15.081 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.476 -5.603 14.712 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.065 -6.854 13.555 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.829 -4.428 13.531 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.992 -5.886 13.040 1.00 0.00 H new ATOM 135 N GLN A 13 2.614 -4.151 17.264 1.00 0.00 N ATOM 136 CA GLN A 13 3.140 -3.325 18.344 1.00 0.00 C ATOM 137 C GLN A 13 2.149 -2.230 18.724 1.00 0.00 C ATOM 138 O GLN A 13 1.953 -1.938 19.905 1.00 0.00 O ATOM 139 CB GLN A 13 4.475 -2.701 17.933 1.00 0.00 C ATOM 140 CG GLN A 13 5.118 -1.864 19.027 1.00 0.00 C ATOM 141 CD GLN A 13 5.847 -2.707 20.055 1.00 0.00 C ATOM 142 OE1 GLN A 13 5.295 -3.044 21.102 1.00 0.00 O ATOM 143 NE2 GLN A 13 7.094 -3.053 19.759 1.00 0.00 N ATOM 0 H GLN A 13 2.236 -3.625 16.476 1.00 0.00 H new ATOM 0 HA GLN A 13 3.298 -3.964 19.213 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.163 -3.495 17.642 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.319 -2.076 17.053 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.819 -1.161 18.577 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.350 -1.273 19.526 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.512 -2.751 18.879 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.634 -3.621 20.412 1.00 0.00 H new ATOM 152 N HIS A 14 1.526 -1.626 17.717 1.00 0.00 N ATOM 153 CA HIS A 14 0.554 -0.563 17.946 1.00 0.00 C ATOM 154 C HIS A 14 -0.869 -1.110 17.906 1.00 0.00 C ATOM 155 O HIS A 14 -1.802 -0.479 18.405 1.00 0.00 O ATOM 156 CB HIS A 14 0.719 0.541 16.901 1.00 0.00 C ATOM 157 CG HIS A 14 2.049 1.228 16.959 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.121 0.858 16.175 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.476 2.268 17.712 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.151 1.640 16.445 1.00 0.00 C ATOM 161 NE2 HIS A 14 3.786 2.504 17.374 1.00 0.00 N ATOM 0 H HIS A 14 1.677 -1.855 16.734 1.00 0.00 H new ATOM 0 HA HIS A 14 0.735 -0.145 18.936 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.584 0.113 15.908 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -0.069 1.281 17.039 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.895 2.811 18.443 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.126 1.582 15.984 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.380 3.229 17.776 1.00 0.00 H new ATOM 169 N HIS A 15 -1.029 -2.287 17.310 1.00 0.00 N ATOM 170 CA HIS A 15 -2.340 -2.919 17.204 1.00 0.00 C ATOM 171 C HIS A 15 -3.341 -1.985 16.531 1.00 0.00 C ATOM 172 O HIS A 15 -4.492 -1.885 16.955 1.00 0.00 O ATOM 173 CB HIS A 15 -2.849 -3.318 18.589 1.00 0.00 C ATOM 174 CG HIS A 15 -2.201 -4.554 19.132 1.00 0.00 C ATOM 175 ND1 HIS A 15 -2.895 -5.718 19.388 1.00 0.00 N ATOM 176 CD2 HIS A 15 -0.913 -4.805 19.467 1.00 0.00 C ATOM 177 CE1 HIS A 15 -2.063 -6.630 19.858 1.00 0.00 C ATOM 178 NE2 HIS A 15 -0.854 -6.101 19.915 1.00 0.00 N ATOM 0 H HIS A 15 -0.268 -2.823 16.893 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.236 -3.814 16.591 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.678 -2.494 19.281 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.927 -3.474 18.540 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.086 -4.114 19.395 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.326 -7.637 20.147 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.013 -6.578 20.239 1.00 0.00 H new ATOM 186 N GLU A 16 -2.893 -1.302 15.481 1.00 0.00 N ATOM 187 CA GLU A 16 -3.750 -0.376 14.752 1.00 0.00 C ATOM 188 C GLU A 16 -3.934 -0.828 13.306 1.00 0.00 C ATOM 189 O GLU A 16 -3.016 -1.371 12.693 1.00 0.00 O ATOM 190 CB GLU A 16 -3.159 1.035 14.785 1.00 0.00 C ATOM 191 CG GLU A 16 -3.034 1.610 16.186 1.00 0.00 C ATOM 192 CD GLU A 16 -2.645 3.075 16.183 1.00 0.00 C ATOM 193 OE1 GLU A 16 -2.072 3.536 15.173 1.00 0.00 O ATOM 194 OE2 GLU A 16 -2.913 3.762 17.191 1.00 0.00 O ATOM 0 H GLU A 16 -1.943 -1.373 15.118 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.725 -0.365 15.238 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.174 1.018 14.319 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.784 1.696 14.185 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.983 1.491 16.709 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.289 1.041 16.743 1.00 0.00 H new ATOM 201 N ALA A 17 -5.128 -0.600 12.768 1.00 0.00 N ATOM 202 CA ALA A 17 -5.432 -0.982 11.395 1.00 0.00 C ATOM 203 C ALA A 17 -4.349 -0.498 10.437 1.00 0.00 C ATOM 204 O ALA A 17 -4.146 0.706 10.271 1.00 0.00 O ATOM 205 CB ALA A 17 -6.789 -0.431 10.982 1.00 0.00 C ATOM 0 H ALA A 17 -5.900 -0.153 13.262 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.463 -2.070 11.346 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.003 -0.724 9.954 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.560 -0.830 11.641 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.777 0.657 11.054 1.00 0.00 H new ATOM 211 N LEU A 18 -3.656 -1.441 9.809 1.00 0.00 N ATOM 212 CA LEU A 18 -2.592 -1.110 8.867 1.00 0.00 C ATOM 213 C LEU A 18 -3.167 -0.531 7.578 1.00 0.00 C ATOM 214 O LEU A 18 -3.809 -1.237 6.801 1.00 0.00 O ATOM 215 CB LEU A 18 -1.757 -2.352 8.554 1.00 0.00 C ATOM 216 CG LEU A 18 -1.176 -3.093 9.760 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.766 -4.505 9.372 1.00 0.00 C ATOM 218 CD2 LEU A 18 0.008 -2.330 10.334 1.00 0.00 C ATOM 0 H LEU A 18 -3.811 -2.441 9.935 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.953 -0.357 9.328 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.376 -3.049 7.989 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.934 -2.057 7.903 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.947 -3.159 10.528 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.355 -5.017 10.242 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.637 -5.050 9.009 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.011 -4.462 8.587 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.409 -2.871 11.191 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.782 -2.232 9.572 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.317 -1.339 10.651 1.00 0.00 H new ATOM 230 N SER A 19 -2.929 0.758 7.357 1.00 0.00 N ATOM 231 CA SER A 19 -3.424 1.432 6.163 1.00 0.00 C ATOM 232 C SER A 19 -2.278 1.763 5.211 1.00 0.00 C ATOM 233 O SER A 19 -2.493 2.004 4.022 1.00 0.00 O ATOM 234 CB SER A 19 -4.170 2.712 6.546 1.00 0.00 C ATOM 235 OG SER A 19 -5.433 2.415 7.115 1.00 0.00 O ATOM 0 H SER A 19 -2.397 1.356 7.989 1.00 0.00 H new ATOM 0 HA SER A 19 -4.112 0.757 5.654 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.574 3.286 7.256 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.303 3.337 5.663 1.00 0.00 H new ATOM 0 HG SER A 19 -5.889 3.249 7.353 1.00 0.00 H new ATOM 241 N LEU A 20 -1.061 1.774 5.743 1.00 0.00 N ATOM 242 CA LEU A 20 0.121 2.075 4.942 1.00 0.00 C ATOM 243 C LEU A 20 0.941 0.814 4.686 1.00 0.00 C ATOM 244 O LEU A 20 0.646 -0.251 5.228 1.00 0.00 O ATOM 245 CB LEU A 20 0.984 3.124 5.646 1.00 0.00 C ATOM 246 CG LEU A 20 0.398 4.534 5.721 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.226 5.407 6.650 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.320 5.154 4.333 1.00 0.00 C ATOM 0 H LEU A 20 -0.866 1.578 6.725 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.211 2.471 3.982 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.183 2.780 6.661 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.945 3.178 5.134 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.612 4.466 6.124 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.794 6.407 6.691 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.231 4.972 7.650 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.248 5.469 6.277 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.100 6.157 4.406 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.320 5.209 3.902 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.316 4.540 3.696 1.00 0.00 H new ATOM 260 N PHE A 21 1.972 0.944 3.857 1.00 0.00 N ATOM 261 CA PHE A 21 2.835 -0.185 3.530 1.00 0.00 C ATOM 262 C PHE A 21 4.245 0.290 3.190 1.00 0.00 C ATOM 263 O PHE A 21 4.439 1.092 2.276 1.00 0.00 O ATOM 264 CB PHE A 21 2.254 -0.975 2.356 1.00 0.00 C ATOM 265 CG PHE A 21 3.216 -1.967 1.767 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.383 -3.216 2.343 1.00 0.00 C ATOM 267 CD2 PHE A 21 3.953 -1.651 0.637 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.267 -4.132 1.803 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.838 -2.562 0.093 1.00 0.00 C ATOM 270 CZ PHE A 21 4.996 -3.804 0.677 1.00 0.00 C ATOM 0 H PHE A 21 2.230 1.819 3.400 1.00 0.00 H new ATOM 0 HA PHE A 21 2.890 -0.834 4.404 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.360 -1.502 2.690 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.942 -0.278 1.578 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.816 -3.477 3.224 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.834 -0.681 0.176 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.387 -5.103 2.261 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.406 -2.303 -0.788 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.688 -4.517 0.254 1.00 0.00 H new ATOM 280 N CYS A 22 5.227 -0.211 3.933 1.00 0.00 N ATOM 281 CA CYS A 22 6.619 0.162 3.713 1.00 0.00 C ATOM 282 C CYS A 22 7.247 -0.701 2.623 1.00 0.00 C ATOM 283 O CYS A 22 7.464 -1.898 2.812 1.00 0.00 O ATOM 284 CB CYS A 22 7.417 0.024 5.012 1.00 0.00 C ATOM 285 SG CYS A 22 9.175 0.475 4.855 1.00 0.00 S ATOM 0 H CYS A 22 5.084 -0.876 4.693 1.00 0.00 H new ATOM 0 HA CYS A 22 6.644 1.202 3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.959 0.652 5.776 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.347 -1.006 5.361 1.00 0.00 H new ATOM 0 HG CYS A 22 9.830 0.033 5.887 1.00 0.00 H new ATOM 290 N TYR A 23 7.536 -0.086 1.482 1.00 0.00 N ATOM 291 CA TYR A 23 8.138 -0.797 0.361 1.00 0.00 C ATOM 292 C TYR A 23 9.486 -1.392 0.753 1.00 0.00 C ATOM 293 O TYR A 23 9.646 -2.611 0.808 1.00 0.00 O ATOM 294 CB TYR A 23 8.310 0.143 -0.833 1.00 0.00 C ATOM 295 CG TYR A 23 7.157 0.100 -1.810 1.00 0.00 C ATOM 296 CD1 TYR A 23 7.088 -0.880 -2.792 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.136 1.041 -1.751 1.00 0.00 C ATOM 298 CE1 TYR A 23 6.036 -0.923 -3.686 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.079 1.005 -2.640 1.00 0.00 C ATOM 300 CZ TYR A 23 5.034 0.021 -3.606 1.00 0.00 C ATOM 301 OH TYR A 23 3.984 -0.017 -4.495 1.00 0.00 O ATOM 0 H TYR A 23 7.363 0.904 1.309 1.00 0.00 H new ATOM 0 HA TYR A 23 7.470 -1.612 0.080 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.427 1.163 -0.467 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.230 -0.115 -1.358 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.871 -1.621 -2.858 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.169 1.814 -0.997 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.998 -1.692 -4.444 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.293 1.743 -2.579 1.00 0.00 H new ATOM 0 HH TYR A 23 3.365 0.717 -4.301 1.00 0.00 H new ATOM 311 N GLU A 24 10.454 -0.522 1.025 1.00 0.00 N ATOM 312 CA GLU A 24 11.789 -0.961 1.412 1.00 0.00 C ATOM 313 C GLU A 24 11.721 -2.229 2.258 1.00 0.00 C ATOM 314 O GLU A 24 12.174 -3.294 1.838 1.00 0.00 O ATOM 315 CB GLU A 24 12.509 0.145 2.188 1.00 0.00 C ATOM 316 CG GLU A 24 13.905 -0.242 2.644 1.00 0.00 C ATOM 317 CD GLU A 24 14.796 0.962 2.881 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.636 1.622 3.929 1.00 0.00 O ATOM 319 OE2 GLU A 24 15.653 1.244 2.018 1.00 0.00 O ATOM 0 H GLU A 24 10.338 0.491 0.984 1.00 0.00 H new ATOM 0 HA GLU A 24 12.349 -1.181 0.503 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.574 1.034 1.561 1.00 0.00 H new ATOM 0 HB3 GLU A 24 11.912 0.413 3.060 1.00 0.00 H new ATOM 0 HG2 GLU A 24 13.835 -0.824 3.563 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.363 -0.886 1.893 1.00 0.00 H new ATOM 326 N ASP A 25 11.152 -2.106 3.452 1.00 0.00 N ATOM 327 CA ASP A 25 11.023 -3.242 4.358 1.00 0.00 C ATOM 328 C ASP A 25 10.097 -4.302 3.772 1.00 0.00 C ATOM 329 O ASP A 25 10.166 -5.473 4.144 1.00 0.00 O ATOM 330 CB ASP A 25 10.496 -2.780 5.718 1.00 0.00 C ATOM 331 CG ASP A 25 11.432 -1.803 6.401 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.662 -1.997 6.308 1.00 0.00 O ATOM 333 OD2 ASP A 25 10.935 -0.845 7.029 1.00 0.00 O ATOM 0 H ASP A 25 10.773 -1.232 3.815 1.00 0.00 H new ATOM 0 HA ASP A 25 12.011 -3.683 4.491 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.520 -2.312 5.586 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.349 -3.648 6.361 1.00 0.00 H new ATOM 338 N GLN A 26 9.230 -3.883 2.856 1.00 0.00 N ATOM 339 CA GLN A 26 8.288 -4.797 2.221 1.00 0.00 C ATOM 340 C GLN A 26 7.340 -5.403 3.250 1.00 0.00 C ATOM 341 O GLN A 26 6.968 -6.572 3.150 1.00 0.00 O ATOM 342 CB GLN A 26 9.040 -5.907 1.485 1.00 0.00 C ATOM 343 CG GLN A 26 9.470 -5.523 0.078 1.00 0.00 C ATOM 344 CD GLN A 26 8.295 -5.201 -0.823 1.00 0.00 C ATOM 345 OE1 GLN A 26 7.834 -6.048 -1.589 1.00 0.00 O ATOM 346 NE2 GLN A 26 7.802 -3.971 -0.737 1.00 0.00 N ATOM 0 H GLN A 26 9.160 -2.917 2.537 1.00 0.00 H new ATOM 0 HA GLN A 26 7.698 -4.229 1.501 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.922 -6.181 2.063 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.405 -6.792 1.433 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.132 -4.659 0.128 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.044 -6.340 -0.358 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.215 -3.300 -0.089 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.011 -3.697 -1.319 1.00 0.00 H new ATOM 355 N GLU A 27 6.955 -4.601 4.237 1.00 0.00 N ATOM 356 CA GLU A 27 6.051 -5.061 5.285 1.00 0.00 C ATOM 357 C GLU A 27 5.038 -3.978 5.644 1.00 0.00 C ATOM 358 O GLU A 27 5.378 -2.797 5.724 1.00 0.00 O ATOM 359 CB GLU A 27 6.842 -5.467 6.530 1.00 0.00 C ATOM 360 CG GLU A 27 7.344 -4.287 7.344 1.00 0.00 C ATOM 361 CD GLU A 27 8.543 -4.638 8.203 1.00 0.00 C ATOM 362 OE1 GLU A 27 8.711 -5.833 8.526 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.314 -3.720 8.552 1.00 0.00 O ATOM 0 H GLU A 27 7.254 -3.631 4.333 1.00 0.00 H new ATOM 0 HA GLU A 27 5.511 -5.929 4.907 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.212 -6.092 7.163 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.693 -6.077 6.227 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.611 -3.473 6.670 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.539 -3.922 7.982 1.00 0.00 H new ATOM 370 N ALA A 28 3.792 -4.388 5.858 1.00 0.00 N ATOM 371 CA ALA A 28 2.730 -3.454 6.210 1.00 0.00 C ATOM 372 C ALA A 28 3.011 -2.782 7.550 1.00 0.00 C ATOM 373 O ALA A 28 3.532 -3.409 8.472 1.00 0.00 O ATOM 374 CB ALA A 28 1.388 -4.170 6.247 1.00 0.00 C ATOM 0 H ALA A 28 3.493 -5.361 5.794 1.00 0.00 H new ATOM 0 HA ALA A 28 2.694 -2.678 5.445 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.604 -3.460 6.511 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.176 -4.596 5.267 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.421 -4.967 6.990 1.00 0.00 H new ATOM 380 N VAL A 29 2.663 -1.503 7.650 1.00 0.00 N ATOM 381 CA VAL A 29 2.877 -0.747 8.878 1.00 0.00 C ATOM 382 C VAL A 29 1.711 0.197 9.152 1.00 0.00 C ATOM 383 O VAL A 29 0.997 0.603 8.234 1.00 0.00 O ATOM 384 CB VAL A 29 4.181 0.070 8.813 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.381 -0.851 8.654 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.120 1.081 7.678 1.00 0.00 C ATOM 0 H VAL A 29 2.232 -0.969 6.896 1.00 0.00 H new ATOM 0 HA VAL A 29 2.951 -1.472 9.688 1.00 0.00 H new ATOM 0 HB VAL A 29 4.294 0.616 9.750 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.293 -0.256 8.610 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.432 -1.532 9.504 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.279 -1.427 7.734 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.049 1.649 7.647 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.983 0.558 6.732 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.284 1.761 7.841 1.00 0.00 H new ATOM 396 N CYS A 30 1.525 0.545 10.421 1.00 0.00 N ATOM 397 CA CYS A 30 0.446 1.442 10.818 1.00 0.00 C ATOM 398 C CYS A 30 0.855 2.900 10.631 1.00 0.00 C ATOM 399 O CYS A 30 2.007 3.198 10.311 1.00 0.00 O ATOM 400 CB CYS A 30 0.058 1.192 12.277 1.00 0.00 C ATOM 401 SG CYS A 30 1.331 1.692 13.481 1.00 0.00 S ATOM 0 H CYS A 30 2.108 0.219 11.192 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.415 1.240 10.181 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.864 1.731 12.494 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.155 0.131 12.409 1.00 0.00 H new ATOM 0 HG CYS A 30 2.491 1.251 13.094 1.00 0.00 H new ATOM 406 N LEU A 31 -0.096 3.806 10.833 1.00 0.00 N ATOM 407 CA LEU A 31 0.164 5.234 10.688 1.00 0.00 C ATOM 408 C LEU A 31 1.347 5.662 11.550 1.00 0.00 C ATOM 409 O LEU A 31 2.360 6.140 11.037 1.00 0.00 O ATOM 410 CB LEU A 31 -1.078 6.040 11.070 1.00 0.00 C ATOM 411 CG LEU A 31 -0.883 7.550 11.205 1.00 0.00 C ATOM 412 CD1 LEU A 31 -0.963 8.223 9.844 1.00 0.00 C ATOM 413 CD2 LEU A 31 -1.917 8.139 12.154 1.00 0.00 C ATOM 0 H LEU A 31 -1.054 3.577 11.098 1.00 0.00 H new ATOM 0 HA LEU A 31 0.409 5.429 9.644 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.849 5.859 10.321 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.458 5.657 12.017 1.00 0.00 H new ATOM 0 HG LEU A 31 0.108 7.733 11.620 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.822 9.298 9.961 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.185 7.823 9.194 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.940 8.031 9.400 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.763 9.215 12.238 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.918 7.945 11.768 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.812 7.680 13.137 1.00 0.00 H new ATOM 425 N ILE A 32 1.213 5.486 12.860 1.00 0.00 N ATOM 426 CA ILE A 32 2.273 5.851 13.792 1.00 0.00 C ATOM 427 C ILE A 32 3.636 5.399 13.279 1.00 0.00 C ATOM 428 O ILE A 32 4.574 6.193 13.195 1.00 0.00 O ATOM 429 CB ILE A 32 2.032 5.240 15.185 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.684 5.702 15.743 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.161 5.619 16.131 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.258 4.956 16.988 1.00 0.00 C ATOM 0 H ILE A 32 0.381 5.093 13.300 1.00 0.00 H new ATOM 0 HA ILE A 32 2.261 6.938 13.874 1.00 0.00 H new ATOM 0 HB ILE A 32 2.011 4.154 15.091 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.739 6.767 15.968 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.080 5.578 14.975 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.977 5.180 17.112 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.106 5.245 15.738 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.210 6.704 16.223 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.706 5.336 17.328 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.170 3.893 16.763 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.002 5.101 17.771 1.00 0.00 H new ATOM 444 N CYS A 33 3.738 4.120 12.936 1.00 0.00 N ATOM 445 CA CYS A 33 4.986 3.561 12.430 1.00 0.00 C ATOM 446 C CYS A 33 5.592 4.464 11.360 1.00 0.00 C ATOM 447 O CYS A 33 6.693 4.988 11.526 1.00 0.00 O ATOM 448 CB CYS A 33 4.747 2.162 11.857 1.00 0.00 C ATOM 449 SG CYS A 33 4.880 0.823 13.085 1.00 0.00 S ATOM 0 H CYS A 33 2.971 3.450 12.999 1.00 0.00 H new ATOM 0 HA CYS A 33 5.687 3.491 13.261 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.755 2.130 11.406 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.466 1.981 11.058 1.00 0.00 H new ATOM 0 HG CYS A 33 4.660 -0.320 12.506 1.00 0.00 H new ATOM 454 N ALA A 34 4.864 4.641 10.262 1.00 0.00 N ATOM 455 CA ALA A 34 5.329 5.483 9.166 1.00 0.00 C ATOM 456 C ALA A 34 6.158 6.652 9.684 1.00 0.00 C ATOM 457 O ALA A 34 7.232 6.944 9.158 1.00 0.00 O ATOM 458 CB ALA A 34 4.146 5.991 8.353 1.00 0.00 C ATOM 0 H ALA A 34 3.951 4.213 10.108 1.00 0.00 H new ATOM 0 HA ALA A 34 5.967 4.878 8.521 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.507 6.618 7.538 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.596 5.144 7.943 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.487 6.575 8.995 1.00 0.00 H new ATOM 464 N ILE A 35 5.653 7.318 10.717 1.00 0.00 N ATOM 465 CA ILE A 35 6.348 8.455 11.307 1.00 0.00 C ATOM 466 C ILE A 35 7.851 8.206 11.373 1.00 0.00 C ATOM 467 O ILE A 35 8.646 9.001 10.870 1.00 0.00 O ATOM 468 CB ILE A 35 5.827 8.762 12.723 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.335 9.097 12.679 1.00 0.00 C ATOM 470 CG2 ILE A 35 6.615 9.907 13.341 1.00 0.00 C ATOM 471 CD1 ILE A 35 3.667 9.062 14.036 1.00 0.00 C ATOM 0 H ILE A 35 4.764 7.089 11.163 1.00 0.00 H new ATOM 0 HA ILE A 35 6.152 9.313 10.664 1.00 0.00 H new ATOM 0 HB ILE A 35 5.963 7.877 13.344 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.206 10.089 12.245 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.832 8.392 12.017 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.235 10.112 14.342 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.668 9.633 13.402 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.508 10.798 12.723 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.611 9.309 13.928 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.764 8.064 14.464 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.144 9.787 14.695 1.00 0.00 H new ATOM 483 N SER A 36 8.235 7.096 11.997 1.00 0.00 N ATOM 484 CA SER A 36 9.643 6.743 12.131 1.00 0.00 C ATOM 485 C SER A 36 10.254 6.418 10.771 1.00 0.00 C ATOM 486 O SER A 36 11.222 7.049 10.345 1.00 0.00 O ATOM 487 CB SER A 36 9.803 5.548 13.073 1.00 0.00 C ATOM 488 OG SER A 36 11.154 5.123 13.132 1.00 0.00 O ATOM 0 H SER A 36 7.590 6.426 12.417 1.00 0.00 H new ATOM 0 HA SER A 36 10.169 7.601 12.550 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.460 5.819 14.071 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.174 4.725 12.732 1.00 0.00 H new ATOM 0 HG SER A 36 11.230 4.359 13.741 1.00 0.00 H new ATOM 494 N HIS A 37 9.681 5.428 10.094 1.00 0.00 N ATOM 495 CA HIS A 37 10.168 5.018 8.781 1.00 0.00 C ATOM 496 C HIS A 37 10.398 6.231 7.884 1.00 0.00 C ATOM 497 O HIS A 37 11.532 6.536 7.513 1.00 0.00 O ATOM 498 CB HIS A 37 9.174 4.063 8.121 1.00 0.00 C ATOM 499 CG HIS A 37 9.078 2.732 8.802 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.641 1.582 8.291 1.00 0.00 N ATOM 501 CD2 HIS A 37 8.481 2.373 9.963 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.394 0.573 9.107 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.691 1.027 10.129 1.00 0.00 N ATOM 0 H HIS A 37 8.880 4.895 10.432 1.00 0.00 H new ATOM 0 HA HIS A 37 11.119 4.503 8.918 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.188 4.528 8.110 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.465 3.910 7.082 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.940 3.024 10.634 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.713 -0.449 8.963 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.358 0.468 10.914 1.00 0.00 H new ATOM 511 N THR A 38 9.315 6.919 7.538 1.00 0.00 N ATOM 512 CA THR A 38 9.399 8.097 6.683 1.00 0.00 C ATOM 513 C THR A 38 10.628 8.934 7.020 1.00 0.00 C ATOM 514 O THR A 38 11.298 9.457 6.129 1.00 0.00 O ATOM 515 CB THR A 38 8.141 8.977 6.814 1.00 0.00 C ATOM 516 OG1 THR A 38 6.990 8.155 7.034 1.00 0.00 O ATOM 517 CG2 THR A 38 7.938 9.819 5.564 1.00 0.00 C ATOM 0 H THR A 38 8.369 6.681 7.837 1.00 0.00 H new ATOM 0 HA THR A 38 9.477 7.738 5.657 1.00 0.00 H new ATOM 0 HB THR A 38 8.278 9.645 7.664 1.00 0.00 H new ATOM 0 HG1 THR A 38 6.759 8.163 7.986 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.044 10.432 5.679 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.804 10.464 5.415 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.820 9.165 4.700 1.00 0.00 H new ATOM 525 N HIS A 39 10.919 9.057 8.311 1.00 0.00 N ATOM 526 CA HIS A 39 12.070 9.830 8.765 1.00 0.00 C ATOM 527 C HIS A 39 13.370 9.228 8.241 1.00 0.00 C ATOM 528 O HIS A 39 14.281 9.950 7.836 1.00 0.00 O ATOM 529 CB HIS A 39 12.100 9.890 10.292 1.00 0.00 C ATOM 530 CG HIS A 39 12.797 11.101 10.830 1.00 0.00 C ATOM 531 ND1 HIS A 39 12.603 12.369 10.323 1.00 0.00 N ATOM 532 CD2 HIS A 39 13.690 11.234 11.839 1.00 0.00 C ATOM 533 CE1 HIS A 39 13.348 13.228 10.995 1.00 0.00 C ATOM 534 NE2 HIS A 39 14.017 12.565 11.921 1.00 0.00 N ATOM 0 H HIS A 39 10.374 8.632 9.061 1.00 0.00 H new ATOM 0 HA HIS A 39 11.975 10.842 8.371 1.00 0.00 H new ATOM 0 HB2 HIS A 39 11.077 9.872 10.668 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.595 8.997 10.673 1.00 0.00 H new ATOM 0 HD2 HIS A 39 14.074 10.441 12.463 1.00 0.00 H new ATOM 0 HE1 HIS A 39 13.401 14.292 10.817 1.00 0.00 H new ATOM 0 HE2 HIS A 39 14.670 12.975 12.588 1.00 0.00 H new ATOM 542 N ARG A 40 13.449 7.901 8.254 1.00 0.00 N ATOM 543 CA ARG A 40 14.639 7.202 7.782 1.00 0.00 C ATOM 544 C ARG A 40 14.603 7.031 6.266 1.00 0.00 C ATOM 545 O ARG A 40 15.169 6.081 5.726 1.00 0.00 O ATOM 546 CB ARG A 40 14.754 5.835 8.458 1.00 0.00 C ATOM 547 CG ARG A 40 15.070 5.914 9.943 1.00 0.00 C ATOM 548 CD ARG A 40 16.569 5.965 10.192 1.00 0.00 C ATOM 549 NE ARG A 40 16.886 6.036 11.615 1.00 0.00 N ATOM 550 CZ ARG A 40 18.123 6.129 12.090 1.00 0.00 C ATOM 551 NH1 ARG A 40 19.155 6.162 11.257 1.00 0.00 N ATOM 552 NH2 ARG A 40 18.331 6.189 13.399 1.00 0.00 N ATOM 0 H ARG A 40 12.704 7.289 8.586 1.00 0.00 H new ATOM 0 HA ARG A 40 15.511 7.803 8.042 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.818 5.292 8.323 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.532 5.257 7.960 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.599 6.800 10.370 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.645 5.050 10.453 1.00 0.00 H new ATOM 0 HD2 ARG A 40 17.038 5.081 9.760 1.00 0.00 H new ATOM 0 HD3 ARG A 40 16.992 6.831 9.683 1.00 0.00 H new ATOM 0 HE ARG A 40 16.115 6.013 12.282 1.00 0.00 H new ATOM 0 HH11 ARG A 40 18.999 6.116 10.250 1.00 0.00 H new ATOM 0 HH12 ARG A 40 20.104 6.233 11.624 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.540 6.164 14.043 1.00 0.00 H new ATOM 0 HH22 ARG A 40 19.282 6.260 13.762 1.00 0.00 H new ATOM 566 N ALA A 41 13.935 7.957 5.587 1.00 0.00 N ATOM 567 CA ALA A 41 13.827 7.909 4.134 1.00 0.00 C ATOM 568 C ALA A 41 13.199 6.599 3.673 1.00 0.00 C ATOM 569 O ALA A 41 13.574 6.050 2.636 1.00 0.00 O ATOM 570 CB ALA A 41 15.197 8.093 3.497 1.00 0.00 C ATOM 0 H ALA A 41 13.460 8.750 6.019 1.00 0.00 H new ATOM 0 HA ALA A 41 13.177 8.724 3.815 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.102 8.055 2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.609 9.058 3.792 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.863 7.298 3.831 1.00 0.00 H new ATOM 576 N HIS A 42 12.241 6.101 4.449 1.00 0.00 N ATOM 577 CA HIS A 42 11.561 4.854 4.120 1.00 0.00 C ATOM 578 C HIS A 42 10.272 5.125 3.349 1.00 0.00 C ATOM 579 O HIS A 42 9.414 5.885 3.800 1.00 0.00 O ATOM 580 CB HIS A 42 11.251 4.066 5.393 1.00 0.00 C ATOM 581 CG HIS A 42 12.324 3.092 5.771 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.151 1.725 5.722 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.590 3.295 6.205 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.264 1.129 6.111 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.153 2.059 6.409 1.00 0.00 N ATOM 0 H HIS A 42 11.918 6.542 5.310 1.00 0.00 H new ATOM 0 HA HIS A 42 12.224 4.263 3.488 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.100 4.765 6.216 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.314 3.527 5.257 1.00 0.00 H new ATOM 0 HD1 HIS A 42 11.297 1.249 5.431 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.068 4.251 6.362 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.420 0.062 6.175 1.00 0.00 H new ATOM 593 N THR A 43 10.144 4.500 2.182 1.00 0.00 N ATOM 594 CA THR A 43 8.962 4.675 1.348 1.00 0.00 C ATOM 595 C THR A 43 7.716 4.133 2.038 1.00 0.00 C ATOM 596 O THR A 43 7.742 3.054 2.632 1.00 0.00 O ATOM 597 CB THR A 43 9.127 3.974 -0.014 1.00 0.00 C ATOM 598 OG1 THR A 43 10.358 4.375 -0.625 1.00 0.00 O ATOM 599 CG2 THR A 43 7.964 4.306 -0.937 1.00 0.00 C ATOM 0 H THR A 43 10.845 3.868 1.794 1.00 0.00 H new ATOM 0 HA THR A 43 8.846 5.747 1.186 1.00 0.00 H new ATOM 0 HB THR A 43 9.140 2.897 0.155 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.456 3.924 -1.489 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.102 3.800 -1.893 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.031 3.973 -0.481 1.00 0.00 H new ATOM 0 HG23 THR A 43 7.924 5.383 -1.099 1.00 0.00 H new ATOM 607 N VAL A 44 6.624 4.887 1.957 1.00 0.00 N ATOM 608 CA VAL A 44 5.366 4.480 2.572 1.00 0.00 C ATOM 609 C VAL A 44 4.173 5.029 1.799 1.00 0.00 C ATOM 610 O VAL A 44 4.092 6.227 1.529 1.00 0.00 O ATOM 611 CB VAL A 44 5.278 4.955 4.035 1.00 0.00 C ATOM 612 CG1 VAL A 44 3.916 4.620 4.624 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.393 4.336 4.864 1.00 0.00 C ATOM 0 H VAL A 44 6.585 5.783 1.471 1.00 0.00 H new ATOM 0 HA VAL A 44 5.340 3.391 2.548 1.00 0.00 H new ATOM 0 HB VAL A 44 5.400 6.038 4.055 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.872 4.963 5.658 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.137 5.115 4.044 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.761 3.541 4.593 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.315 4.682 5.895 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.305 3.250 4.839 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.359 4.632 4.454 1.00 0.00 H new ATOM 623 N VAL A 45 3.247 4.143 1.444 1.00 0.00 N ATOM 624 CA VAL A 45 2.056 4.539 0.702 1.00 0.00 C ATOM 625 C VAL A 45 0.823 3.797 1.206 1.00 0.00 C ATOM 626 O VAL A 45 0.902 2.666 1.687 1.00 0.00 O ATOM 627 CB VAL A 45 2.220 4.274 -0.806 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.521 4.876 -1.316 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.165 2.781 -1.094 1.00 0.00 C ATOM 0 H VAL A 45 3.299 3.147 1.658 1.00 0.00 H new ATOM 0 HA VAL A 45 1.924 5.609 0.863 1.00 0.00 H new ATOM 0 HB VAL A 45 1.395 4.753 -1.333 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.619 4.679 -2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.515 5.952 -1.145 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.362 4.429 -0.785 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.283 2.612 -2.164 1.00 0.00 H new ATOM 0 HG22 VAL A 45 2.968 2.277 -0.557 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.204 2.383 -0.767 1.00 0.00 H new ATOM 639 N PRO A 46 -0.346 4.445 1.093 1.00 0.00 N ATOM 640 CA PRO A 46 -1.619 3.865 1.530 1.00 0.00 C ATOM 641 C PRO A 46 -2.064 2.708 0.643 1.00 0.00 C ATOM 642 O PRO A 46 -2.023 2.801 -0.584 1.00 0.00 O ATOM 643 CB PRO A 46 -2.600 5.035 1.415 1.00 0.00 C ATOM 644 CG PRO A 46 -2.005 5.928 0.382 1.00 0.00 C ATOM 645 CD PRO A 46 -0.514 5.795 0.528 1.00 0.00 C ATOM 0 HA PRO A 46 -1.552 3.444 2.533 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.592 4.693 1.119 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.713 5.552 2.368 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.327 5.636 -0.618 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.321 6.961 0.530 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -0.006 5.895 -0.431 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.105 6.560 1.187 1.00 0.00 H new ATOM 653 N LEU A 47 -2.488 1.617 1.271 1.00 0.00 N ATOM 654 CA LEU A 47 -2.941 0.440 0.538 1.00 0.00 C ATOM 655 C LEU A 47 -4.295 0.694 -0.117 1.00 0.00 C ATOM 656 O LEU A 47 -4.407 0.719 -1.343 1.00 0.00 O ATOM 657 CB LEU A 47 -3.035 -0.765 1.477 1.00 0.00 C ATOM 658 CG LEU A 47 -1.725 -1.503 1.754 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.870 -0.720 2.739 1.00 0.00 C ATOM 660 CD2 LEU A 47 -2.003 -2.903 2.282 1.00 0.00 C ATOM 0 H LEU A 47 -2.528 1.523 2.286 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.213 0.228 -0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.447 -0.428 2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.746 -1.475 1.055 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.175 -1.592 0.817 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.058 -1.260 2.924 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.642 0.261 2.323 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.413 -0.599 3.676 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.059 -3.414 2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.574 -2.836 3.208 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.575 -3.464 1.543 1.00 0.00 H new