USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=12 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 153:sc= -1.8 USER MOD Set 1.2: A 37 HIS : no HE2:sc= -0.314 K(o=-1.6,f=-2.9!) USER MOD Set 1.3: A 42 HIS : no HE2:sc= 0.471 K(o=-1.6,f=-6.6!) USER MOD Set 2.1: A 11 CYS SG : rot -162:sc= -0.229 USER MOD Set 2.2: A 14 HIS : no HD1:sc= -0.709 K(o=-2.4,f=-6.6!) USER MOD Set 2.3: A 30 CYS SG : rot -109:sc= -0.805 USER MOD Set 2.4: A 33 CYS SG : rot 122:sc= -0.623 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.329 K(o=-0.33,f=-1.6) USER MOD Single : A 15 HIS : no HD1:sc= -0.0642 X(o=-0.064,f=-0.015) 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= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -67:sc= 0.46 USER MOD Single : A 39 HIS : no HD1:sc= -0.191 K(o=-0.19,f=-0.92) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -5.891 -6.284 9.296 1.00 0.00 N ATOM 82 CA SER A 9 -4.461 -6.088 9.499 1.00 0.00 C ATOM 83 C SER A 9 -4.203 -5.029 10.567 1.00 0.00 C ATOM 84 O SER A 9 -4.646 -3.886 10.444 1.00 0.00 O ATOM 85 CB SER A 9 -3.789 -5.678 8.186 1.00 0.00 C ATOM 86 OG SER A 9 -3.347 -6.814 7.464 1.00 0.00 O ATOM 0 HA SER A 9 -4.035 -7.032 9.838 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.490 -5.107 7.578 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.942 -5.024 8.396 1.00 0.00 H new ATOM 0 HG SER A 9 -2.923 -6.526 6.629 1.00 0.00 H new ATOM 92 N LEU A 10 -3.485 -5.418 11.614 1.00 0.00 N ATOM 93 CA LEU A 10 -3.167 -4.503 12.706 1.00 0.00 C ATOM 94 C LEU A 10 -1.719 -4.672 13.154 1.00 0.00 C ATOM 95 O LEU A 10 -1.167 -5.771 13.102 1.00 0.00 O ATOM 96 CB LEU A 10 -4.110 -4.740 13.887 1.00 0.00 C ATOM 97 CG LEU A 10 -5.598 -4.519 13.613 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.441 -5.127 14.723 1.00 0.00 C ATOM 99 CD2 LEU A 10 -5.898 -3.035 13.465 1.00 0.00 C ATOM 0 H LEU A 10 -3.112 -6.360 11.731 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.299 -3.484 12.343 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.973 -5.764 14.235 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.810 -4.083 14.703 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.853 -5.016 12.677 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.497 -4.960 14.511 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.248 -6.198 14.782 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.183 -4.659 15.673 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.961 -2.896 13.270 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.627 -2.516 14.384 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.321 -2.628 12.634 1.00 0.00 H new ATOM 111 N CYS A 11 -1.111 -3.577 13.597 1.00 0.00 N ATOM 112 CA CYS A 11 0.273 -3.603 14.057 1.00 0.00 C ATOM 113 C CYS A 11 0.428 -4.526 15.262 1.00 0.00 C ATOM 114 O CYS A 11 -0.358 -4.488 16.209 1.00 0.00 O ATOM 115 CB CYS A 11 0.739 -2.192 14.418 1.00 0.00 C ATOM 116 SG CYS A 11 2.549 -1.993 14.452 1.00 0.00 S ATOM 0 H CYS A 11 -1.555 -2.660 13.647 1.00 0.00 H new ATOM 0 HA CYS A 11 0.892 -3.986 13.246 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.320 -1.488 13.699 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.337 -1.927 15.396 1.00 0.00 H new ATOM 0 HG CYS A 11 2.855 -0.924 15.126 1.00 0.00 H new ATOM 121 N PRO A 12 1.465 -5.376 15.227 1.00 0.00 N ATOM 122 CA PRO A 12 1.749 -6.324 16.308 1.00 0.00 C ATOM 123 C PRO A 12 2.234 -5.629 17.576 1.00 0.00 C ATOM 124 O PRO A 12 2.494 -6.278 18.589 1.00 0.00 O ATOM 125 CB PRO A 12 2.855 -7.207 15.725 1.00 0.00 C ATOM 126 CG PRO A 12 3.520 -6.353 14.701 1.00 0.00 C ATOM 127 CD PRO A 12 2.441 -5.476 14.129 1.00 0.00 C ATOM 0 HA PRO A 12 0.859 -6.876 16.610 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.558 -7.521 16.496 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.445 -8.113 15.279 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.314 -5.754 15.148 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.980 -6.963 13.924 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.827 -4.497 13.844 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.997 -5.916 13.236 1.00 0.00 H new ATOM 135 N GLN A 13 2.354 -4.307 17.512 1.00 0.00 N ATOM 136 CA GLN A 13 2.809 -3.525 18.655 1.00 0.00 C ATOM 137 C GLN A 13 1.817 -2.414 18.984 1.00 0.00 C ATOM 138 O GLN A 13 1.423 -2.241 20.138 1.00 0.00 O ATOM 139 CB GLN A 13 4.189 -2.928 18.375 1.00 0.00 C ATOM 140 CG GLN A 13 4.751 -2.124 19.536 1.00 0.00 C ATOM 141 CD GLN A 13 4.861 -2.938 20.811 1.00 0.00 C ATOM 142 OE1 GLN A 13 4.902 -4.168 20.773 1.00 0.00 O ATOM 143 NE2 GLN A 13 4.910 -2.254 21.948 1.00 0.00 N ATOM 0 H GLN A 13 2.142 -3.755 16.681 1.00 0.00 H new ATOM 0 HA GLN A 13 2.878 -4.191 19.515 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.882 -3.734 18.133 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.127 -2.286 17.496 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.736 -1.744 19.266 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.113 -1.258 19.716 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.873 -1.235 21.932 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.985 -2.748 22.837 1.00 0.00 H new ATOM 152 N HIS A 14 1.417 -1.663 17.963 1.00 0.00 N ATOM 153 CA HIS A 14 0.471 -0.568 18.143 1.00 0.00 C ATOM 154 C HIS A 14 -0.966 -1.066 18.020 1.00 0.00 C ATOM 155 O HIS A 14 -1.903 -0.405 18.469 1.00 0.00 O ATOM 156 CB HIS A 14 0.732 0.534 17.116 1.00 0.00 C ATOM 157 CG HIS A 14 2.128 1.075 17.159 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.083 0.770 16.213 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.727 1.908 18.042 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.210 1.390 16.513 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.021 2.088 17.618 1.00 0.00 N ATOM 0 H HIS A 14 1.733 -1.793 17.002 1.00 0.00 H new ATOM 0 HA HIS A 14 0.611 -0.160 19.144 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.533 0.144 16.118 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.030 1.350 17.285 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.272 2.349 18.917 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.130 1.335 15.950 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.722 2.667 18.081 1.00 0.00 H new ATOM 169 N HIS A 15 -1.132 -2.234 17.407 1.00 0.00 N ATOM 170 CA HIS A 15 -2.455 -2.820 17.224 1.00 0.00 C ATOM 171 C HIS A 15 -3.408 -1.819 16.577 1.00 0.00 C ATOM 172 O HIS A 15 -4.578 -1.734 16.948 1.00 0.00 O ATOM 173 CB HIS A 15 -3.020 -3.284 18.567 1.00 0.00 C ATOM 174 CG HIS A 15 -2.622 -4.681 18.933 1.00 0.00 C ATOM 175 ND1 HIS A 15 -2.080 -5.013 20.157 1.00 0.00 N ATOM 176 CD2 HIS A 15 -2.691 -5.835 18.229 1.00 0.00 C ATOM 177 CE1 HIS A 15 -1.831 -6.310 20.189 1.00 0.00 C ATOM 178 NE2 HIS A 15 -2.194 -6.832 19.031 1.00 0.00 N ATOM 0 H HIS A 15 -0.367 -2.793 17.029 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.356 -3.681 16.562 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.684 -2.603 19.348 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.108 -3.221 18.536 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.067 -5.950 17.223 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.404 -6.851 21.020 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.117 -7.816 18.774 1.00 0.00 H new ATOM 186 N GLU A 16 -2.897 -1.064 15.609 1.00 0.00 N ATOM 187 CA GLU A 16 -3.703 -0.068 14.912 1.00 0.00 C ATOM 188 C GLU A 16 -3.874 -0.439 13.442 1.00 0.00 C ATOM 189 O GLU A 16 -3.025 -1.111 12.858 1.00 0.00 O ATOM 190 CB GLU A 16 -3.059 1.315 15.030 1.00 0.00 C ATOM 191 CG GLU A 16 -3.250 1.962 16.391 1.00 0.00 C ATOM 192 CD GLU A 16 -3.322 3.474 16.313 1.00 0.00 C ATOM 193 OE1 GLU A 16 -3.029 4.028 15.233 1.00 0.00 O ATOM 194 OE2 GLU A 16 -3.673 4.104 17.333 1.00 0.00 O ATOM 0 H GLU A 16 -1.930 -1.123 15.290 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.688 -0.043 15.379 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.992 1.228 14.825 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.478 1.968 14.265 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.165 1.581 16.845 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.426 1.674 17.045 1.00 0.00 H new ATOM 201 N ALA A 17 -4.979 0.004 12.851 1.00 0.00 N ATOM 202 CA ALA A 17 -5.262 -0.279 11.449 1.00 0.00 C ATOM 203 C ALA A 17 -4.079 0.098 10.564 1.00 0.00 C ATOM 204 O ALA A 17 -3.606 1.235 10.594 1.00 0.00 O ATOM 205 CB ALA A 17 -6.515 0.460 11.004 1.00 0.00 C ATOM 0 H ALA A 17 -5.693 0.560 13.321 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.431 -1.351 11.347 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.714 0.240 9.955 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.362 0.138 11.610 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.368 1.533 11.128 1.00 0.00 H new ATOM 211 N LEU A 18 -3.606 -0.861 9.776 1.00 0.00 N ATOM 212 CA LEU A 18 -2.477 -0.629 8.882 1.00 0.00 C ATOM 213 C LEU A 18 -2.947 -0.050 7.551 1.00 0.00 C ATOM 214 O LEU A 18 -3.271 -0.789 6.621 1.00 0.00 O ATOM 215 CB LEU A 18 -1.714 -1.933 8.643 1.00 0.00 C ATOM 216 CG LEU A 18 -1.332 -2.726 9.893 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.825 -4.109 9.514 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.285 -1.975 10.702 1.00 0.00 C ATOM 0 H LEU A 18 -3.987 -1.807 9.738 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.811 0.092 9.356 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.320 -2.573 8.002 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.803 -1.702 8.091 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.222 -2.845 10.510 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.558 -4.659 10.417 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.606 -4.649 8.978 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.053 -4.012 8.875 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.025 -2.554 11.588 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.606 -1.824 10.093 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.685 -1.008 11.006 1.00 0.00 H new ATOM 230 N SER A 19 -2.980 1.276 7.467 1.00 0.00 N ATOM 231 CA SER A 19 -3.412 1.954 6.250 1.00 0.00 C ATOM 232 C SER A 19 -2.212 2.361 5.400 1.00 0.00 C ATOM 233 O SER A 19 -2.334 3.171 4.480 1.00 0.00 O ATOM 234 CB SER A 19 -4.248 3.187 6.598 1.00 0.00 C ATOM 235 OG SER A 19 -5.171 3.486 5.565 1.00 0.00 O ATOM 0 H SER A 19 -2.713 1.902 8.227 1.00 0.00 H new ATOM 0 HA SER A 19 -4.024 1.260 5.674 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.785 3.015 7.531 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.591 4.041 6.761 1.00 0.00 H new ATOM 0 HG SER A 19 -5.694 4.277 5.812 1.00 0.00 H new ATOM 241 N LEU A 20 -1.053 1.795 5.715 1.00 0.00 N ATOM 242 CA LEU A 20 0.171 2.098 4.981 1.00 0.00 C ATOM 243 C LEU A 20 1.002 0.837 4.763 1.00 0.00 C ATOM 244 O LEU A 20 0.749 -0.199 5.378 1.00 0.00 O ATOM 245 CB LEU A 20 0.996 3.142 5.736 1.00 0.00 C ATOM 246 CG LEU A 20 0.406 4.551 5.792 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.167 5.410 6.790 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.424 5.192 4.411 1.00 0.00 C ATOM 0 H LEU A 20 -0.934 1.124 6.474 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.109 2.499 4.007 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.143 2.790 6.757 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.982 3.201 5.274 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.630 4.477 6.123 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.732 6.409 6.816 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.102 4.960 7.781 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.213 5.477 6.490 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.000 6.195 4.470 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.451 5.253 4.051 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.167 4.588 3.722 1.00 0.00 H new ATOM 260 N PHE A 21 1.995 0.934 3.886 1.00 0.00 N ATOM 261 CA PHE A 21 2.864 -0.198 3.588 1.00 0.00 C ATOM 262 C PHE A 21 4.234 0.278 3.114 1.00 0.00 C ATOM 263 O PHE A 21 4.346 0.987 2.113 1.00 0.00 O ATOM 264 CB PHE A 21 2.226 -1.092 2.523 1.00 0.00 C ATOM 265 CG PHE A 21 3.155 -2.144 1.988 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.235 -3.389 2.592 1.00 0.00 C ATOM 267 CD2 PHE A 21 3.948 -1.889 0.881 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.088 -4.359 2.102 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.803 -2.856 0.386 1.00 0.00 C ATOM 270 CZ PHE A 21 4.874 -4.092 0.998 1.00 0.00 C ATOM 0 H PHE A 21 2.218 1.785 3.369 1.00 0.00 H new ATOM 0 HA PHE A 21 2.996 -0.774 4.504 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.346 -1.577 2.947 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.881 -0.470 1.697 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.623 -3.603 3.456 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.898 -0.924 0.399 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.140 -5.325 2.582 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.415 -2.645 -0.479 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.543 -4.848 0.614 1.00 0.00 H new ATOM 280 N CYS A 22 5.275 -0.116 3.840 1.00 0.00 N ATOM 281 CA CYS A 22 6.638 0.270 3.496 1.00 0.00 C ATOM 282 C CYS A 22 7.198 -0.630 2.399 1.00 0.00 C ATOM 283 O CYS A 22 7.221 -1.853 2.535 1.00 0.00 O ATOM 284 CB CYS A 22 7.536 0.203 4.733 1.00 0.00 C ATOM 285 SG CYS A 22 8.965 1.332 4.676 1.00 0.00 S ATOM 0 H CYS A 22 5.200 -0.703 4.671 1.00 0.00 H new ATOM 0 HA CYS A 22 6.616 1.295 3.125 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.939 0.434 5.615 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.898 -0.818 4.851 1.00 0.00 H new ATOM 0 HG CYS A 22 9.321 1.643 5.887 1.00 0.00 H new ATOM 290 N TYR A 23 7.649 -0.015 1.310 1.00 0.00 N ATOM 291 CA TYR A 23 8.207 -0.760 0.188 1.00 0.00 C ATOM 292 C TYR A 23 9.549 -1.382 0.560 1.00 0.00 C ATOM 293 O TYR A 23 9.700 -2.604 0.559 1.00 0.00 O ATOM 294 CB TYR A 23 8.376 0.156 -1.025 1.00 0.00 C ATOM 295 CG TYR A 23 7.195 0.134 -1.970 1.00 0.00 C ATOM 296 CD1 TYR A 23 7.118 -0.800 -2.995 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.157 1.048 -1.838 1.00 0.00 C ATOM 298 CE1 TYR A 23 6.042 -0.824 -3.861 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.077 1.031 -2.698 1.00 0.00 C ATOM 300 CZ TYR A 23 5.024 0.094 -3.708 1.00 0.00 C ATOM 301 OH TYR A 23 3.949 0.074 -4.568 1.00 0.00 O ATOM 0 H TYR A 23 7.639 0.997 1.181 1.00 0.00 H new ATOM 0 HA TYR A 23 7.513 -1.562 -0.064 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.535 1.177 -0.679 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.273 -0.139 -1.570 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.913 -1.520 -3.117 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.196 1.785 -1.049 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.998 -1.557 -4.653 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.278 1.748 -2.580 1.00 0.00 H new ATOM 0 HH TYR A 23 3.321 0.785 -4.323 1.00 0.00 H new ATOM 311 N GLU A 24 10.520 -0.532 0.879 1.00 0.00 N ATOM 312 CA GLU A 24 11.850 -0.998 1.254 1.00 0.00 C ATOM 313 C GLU A 24 11.763 -2.246 2.129 1.00 0.00 C ATOM 314 O GLU A 24 12.225 -3.320 1.745 1.00 0.00 O ATOM 315 CB GLU A 24 12.612 0.104 1.992 1.00 0.00 C ATOM 316 CG GLU A 24 14.121 -0.068 1.953 1.00 0.00 C ATOM 317 CD GLU A 24 14.728 0.401 0.645 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.499 -0.264 -0.387 1.00 0.00 O ATOM 319 OE2 GLU A 24 15.431 1.433 0.654 1.00 0.00 O ATOM 0 H GLU A 24 10.411 0.482 0.885 1.00 0.00 H new ATOM 0 HA GLU A 24 12.388 -1.252 0.341 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.353 1.068 1.555 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.284 0.127 3.031 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.568 0.489 2.777 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.367 -1.119 2.108 1.00 0.00 H new ATOM 326 N ASP A 25 11.167 -2.094 3.306 1.00 0.00 N ATOM 327 CA ASP A 25 11.018 -3.207 4.237 1.00 0.00 C ATOM 328 C ASP A 25 10.180 -4.323 3.620 1.00 0.00 C ATOM 329 O ASP A 25 10.410 -5.502 3.885 1.00 0.00 O ATOM 330 CB ASP A 25 10.374 -2.729 5.539 1.00 0.00 C ATOM 331 CG ASP A 25 11.049 -1.492 6.099 1.00 0.00 C ATOM 332 OD1 ASP A 25 11.162 -0.492 5.360 1.00 0.00 O ATOM 333 OD2 ASP A 25 11.464 -1.525 7.276 1.00 0.00 O ATOM 0 H ASP A 25 10.779 -1.211 3.638 1.00 0.00 H new ATOM 0 HA ASP A 25 12.011 -3.601 4.456 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.320 -2.516 5.362 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.418 -3.529 6.278 1.00 0.00 H new ATOM 338 N GLN A 26 9.209 -3.941 2.798 1.00 0.00 N ATOM 339 CA GLN A 26 8.336 -4.909 2.145 1.00 0.00 C ATOM 340 C GLN A 26 7.338 -5.498 3.137 1.00 0.00 C ATOM 341 O GLN A 26 6.922 -6.648 3.004 1.00 0.00 O ATOM 342 CB GLN A 26 9.164 -6.028 1.512 1.00 0.00 C ATOM 343 CG GLN A 26 8.541 -6.607 0.252 1.00 0.00 C ATOM 344 CD GLN A 26 8.992 -5.890 -1.005 1.00 0.00 C ATOM 345 OE1 GLN A 26 10.098 -6.114 -1.499 1.00 0.00 O ATOM 346 NE2 GLN A 26 8.136 -5.021 -1.530 1.00 0.00 N ATOM 0 H GLN A 26 9.007 -2.968 2.568 1.00 0.00 H new ATOM 0 HA GLN A 26 7.781 -4.390 1.363 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.156 -5.644 1.274 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.298 -6.827 2.241 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.800 -7.663 0.176 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.455 -6.549 0.329 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.230 -4.867 -1.087 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.384 -4.508 -2.376 1.00 0.00 H new ATOM 355 N GLU A 27 6.959 -4.701 4.132 1.00 0.00 N ATOM 356 CA GLU A 27 6.011 -5.145 5.147 1.00 0.00 C ATOM 357 C GLU A 27 4.939 -4.087 5.390 1.00 0.00 C ATOM 358 O GLU A 27 5.081 -2.937 4.973 1.00 0.00 O ATOM 359 CB GLU A 27 6.740 -5.458 6.455 1.00 0.00 C ATOM 360 CG GLU A 27 7.227 -4.222 7.192 1.00 0.00 C ATOM 361 CD GLU A 27 8.367 -4.522 8.146 1.00 0.00 C ATOM 362 OE1 GLU A 27 8.424 -5.657 8.662 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.201 -3.622 8.375 1.00 0.00 O ATOM 0 H GLU A 27 7.294 -3.746 4.256 1.00 0.00 H new ATOM 0 HA GLU A 27 5.527 -6.051 4.784 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.072 -6.020 7.108 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.593 -6.102 6.241 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.552 -3.476 6.467 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.398 -3.785 7.749 1.00 0.00 H new ATOM 370 N ALA A 28 3.867 -4.484 6.066 1.00 0.00 N ATOM 371 CA ALA A 28 2.771 -3.571 6.367 1.00 0.00 C ATOM 372 C ALA A 28 2.961 -2.916 7.731 1.00 0.00 C ATOM 373 O ALA A 28 3.284 -3.584 8.712 1.00 0.00 O ATOM 374 CB ALA A 28 1.441 -4.306 6.313 1.00 0.00 C ATOM 0 H ALA A 28 3.734 -5.433 6.416 1.00 0.00 H new ATOM 0 HA ALA A 28 2.769 -2.784 5.612 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.632 -3.612 6.540 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.295 -4.720 5.316 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.442 -5.114 7.045 1.00 0.00 H new ATOM 380 N VAL A 29 2.758 -1.603 7.785 1.00 0.00 N ATOM 381 CA VAL A 29 2.906 -0.857 9.029 1.00 0.00 C ATOM 382 C VAL A 29 1.705 0.050 9.273 1.00 0.00 C ATOM 383 O VAL A 29 0.881 0.260 8.382 1.00 0.00 O ATOM 384 CB VAL A 29 4.188 -0.003 9.022 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.412 -0.878 8.797 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.097 1.084 7.962 1.00 0.00 C ATOM 0 H VAL A 29 2.491 -1.034 6.982 1.00 0.00 H new ATOM 0 HA VAL A 29 2.972 -1.591 9.832 1.00 0.00 H new ATOM 0 HB VAL A 29 4.289 0.477 9.995 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.308 -0.257 8.795 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.484 -1.616 9.596 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.323 -1.389 7.838 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.011 1.678 7.971 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.971 0.626 6.981 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.244 1.728 8.174 1.00 0.00 H new ATOM 396 N CYS A 30 1.612 0.586 10.485 1.00 0.00 N ATOM 397 CA CYS A 30 0.512 1.471 10.848 1.00 0.00 C ATOM 398 C CYS A 30 0.920 2.934 10.702 1.00 0.00 C ATOM 399 O CYS A 30 2.070 3.241 10.383 1.00 0.00 O ATOM 400 CB CYS A 30 0.061 1.197 12.284 1.00 0.00 C ATOM 401 SG CYS A 30 1.291 1.651 13.549 1.00 0.00 S ATOM 0 H CYS A 30 2.286 0.423 11.233 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.318 1.274 10.170 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.861 1.746 12.475 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.173 0.137 12.384 1.00 0.00 H new ATOM 0 HG CYS A 30 1.796 0.572 14.070 1.00 0.00 H new ATOM 406 N LEU A 31 -0.029 3.834 10.937 1.00 0.00 N ATOM 407 CA LEU A 31 0.232 5.265 10.833 1.00 0.00 C ATOM 408 C LEU A 31 1.369 5.681 11.760 1.00 0.00 C ATOM 409 O LEU A 31 2.198 6.519 11.405 1.00 0.00 O ATOM 410 CB LEU A 31 -1.032 6.059 11.168 1.00 0.00 C ATOM 411 CG LEU A 31 -1.702 5.722 12.501 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.414 6.942 13.064 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.676 4.565 12.331 1.00 0.00 C ATOM 0 H LEU A 31 -0.986 3.598 11.201 1.00 0.00 H new ATOM 0 HA LEU A 31 0.529 5.481 9.807 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.781 7.120 11.168 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.758 5.903 10.370 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.929 5.419 13.208 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.885 6.683 14.012 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.692 7.743 13.224 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.176 7.276 12.360 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.143 4.339 13.289 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.444 4.839 11.608 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.139 3.687 11.973 1.00 0.00 H new ATOM 425 N ILE A 32 1.402 5.089 12.949 1.00 0.00 N ATOM 426 CA ILE A 32 2.439 5.396 13.926 1.00 0.00 C ATOM 427 C ILE A 32 3.821 5.032 13.394 1.00 0.00 C ATOM 428 O ILE A 32 4.681 5.897 13.226 1.00 0.00 O ATOM 429 CB ILE A 32 2.200 4.653 15.254 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.840 5.036 15.841 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.315 4.961 16.242 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.345 4.073 16.897 1.00 0.00 C ATOM 0 H ILE A 32 0.723 4.394 13.259 1.00 0.00 H new ATOM 0 HA ILE A 32 2.393 6.470 14.107 1.00 0.00 H new ATOM 0 HB ILE A 32 2.201 3.581 15.058 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.908 6.034 16.274 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.107 5.088 15.036 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.132 4.429 17.175 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.270 4.642 15.824 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.344 6.033 16.436 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.624 4.407 17.269 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.244 3.078 16.463 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.058 4.039 17.721 1.00 0.00 H new ATOM 444 N CYS A 33 4.026 3.747 13.128 1.00 0.00 N ATOM 445 CA CYS A 33 5.303 3.266 12.613 1.00 0.00 C ATOM 446 C CYS A 33 5.805 4.161 11.483 1.00 0.00 C ATOM 447 O CYS A 33 6.980 4.522 11.439 1.00 0.00 O ATOM 448 CB CYS A 33 5.166 1.826 12.115 1.00 0.00 C ATOM 449 SG CYS A 33 5.084 0.584 13.445 1.00 0.00 S ATOM 0 H CYS A 33 3.324 3.019 13.260 1.00 0.00 H new ATOM 0 HA CYS A 33 6.029 3.295 13.426 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.267 1.748 11.504 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.012 1.595 11.468 1.00 0.00 H new ATOM 0 HG CYS A 33 3.976 -0.088 13.344 1.00 0.00 H new ATOM 454 N ALA A 34 4.905 4.515 10.572 1.00 0.00 N ATOM 455 CA ALA A 34 5.255 5.369 9.444 1.00 0.00 C ATOM 456 C ALA A 34 6.167 6.511 9.882 1.00 0.00 C ATOM 457 O ALA A 34 7.228 6.729 9.297 1.00 0.00 O ATOM 458 CB ALA A 34 3.997 5.918 8.787 1.00 0.00 C ATOM 0 H ALA A 34 3.928 4.224 10.593 1.00 0.00 H new ATOM 0 HA ALA A 34 5.797 4.764 8.717 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.274 6.554 7.946 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.383 5.091 8.430 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.432 6.502 9.514 1.00 0.00 H new ATOM 464 N ILE A 35 5.746 7.235 10.913 1.00 0.00 N ATOM 465 CA ILE A 35 6.525 8.354 11.429 1.00 0.00 C ATOM 466 C ILE A 35 8.020 8.065 11.351 1.00 0.00 C ATOM 467 O ILE A 35 8.782 8.833 10.762 1.00 0.00 O ATOM 468 CB ILE A 35 6.151 8.675 12.888 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.710 9.183 12.968 1.00 0.00 C ATOM 470 CG2 ILE A 35 7.114 9.701 13.467 1.00 0.00 C ATOM 471 CD1 ILE A 35 4.246 9.464 14.380 1.00 0.00 C ATOM 0 H ILE A 35 4.870 7.067 11.408 1.00 0.00 H new ATOM 0 HA ILE A 35 6.291 9.216 10.805 1.00 0.00 H new ATOM 0 HB ILE A 35 6.227 7.761 13.477 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.621 10.094 12.377 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.047 8.445 12.517 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.837 9.918 14.499 1.00 0.00 H new ATOM 0 HG22 ILE A 35 8.129 9.304 13.439 1.00 0.00 H new ATOM 0 HG23 ILE A 35 7.067 10.617 12.878 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.216 9.821 14.360 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.302 8.549 14.970 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.885 10.225 14.828 1.00 0.00 H new ATOM 483 N SER A 36 8.434 6.951 11.946 1.00 0.00 N ATOM 484 CA SER A 36 9.839 6.560 11.946 1.00 0.00 C ATOM 485 C SER A 36 10.336 6.321 10.523 1.00 0.00 C ATOM 486 O SER A 36 11.390 6.821 10.129 1.00 0.00 O ATOM 487 CB SER A 36 10.039 5.298 12.787 1.00 0.00 C ATOM 488 OG SER A 36 9.791 5.555 14.159 1.00 0.00 O ATOM 0 H SER A 36 7.816 6.303 12.435 1.00 0.00 H new ATOM 0 HA SER A 36 10.417 7.374 12.383 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.371 4.512 12.434 1.00 0.00 H new ATOM 0 HB3 SER A 36 11.057 4.931 12.661 1.00 0.00 H new ATOM 0 HG SER A 36 9.924 4.733 14.675 1.00 0.00 H new ATOM 494 N HIS A 37 9.569 5.552 9.757 1.00 0.00 N ATOM 495 CA HIS A 37 9.930 5.246 8.377 1.00 0.00 C ATOM 496 C HIS A 37 10.135 6.526 7.572 1.00 0.00 C ATOM 497 O HIS A 37 11.240 6.812 7.110 1.00 0.00 O ATOM 498 CB HIS A 37 8.848 4.386 7.723 1.00 0.00 C ATOM 499 CG HIS A 37 8.796 2.985 8.251 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.778 2.050 8.000 1.00 0.00 N ATOM 501 CD2 HIS A 37 7.873 2.363 9.021 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.460 0.912 8.591 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.309 1.076 9.218 1.00 0.00 N ATOM 0 H HIS A 37 8.694 5.130 10.068 1.00 0.00 H new ATOM 0 HA HIS A 37 10.868 4.691 8.388 1.00 0.00 H new ATOM 0 HB2 HIS A 37 7.878 4.859 7.875 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.022 4.354 6.647 1.00 0.00 H new ATOM 0 HD1 HIS A 37 10.618 2.212 7.445 1.00 0.00 H new ATOM 0 HD2 HIS A 37 6.963 2.798 9.408 1.00 0.00 H new ATOM 0 HE1 HIS A 37 10.042 0.003 8.566 1.00 0.00 H new ATOM 511 N THR A 38 9.062 7.294 7.407 1.00 0.00 N ATOM 512 CA THR A 38 9.123 8.541 6.657 1.00 0.00 C ATOM 513 C THR A 38 10.326 9.378 7.079 1.00 0.00 C ATOM 514 O THR A 38 10.924 10.079 6.262 1.00 0.00 O ATOM 515 CB THR A 38 7.842 9.374 6.846 1.00 0.00 C ATOM 516 OG1 THR A 38 7.533 9.490 8.240 1.00 0.00 O ATOM 517 CG2 THR A 38 6.670 8.738 6.113 1.00 0.00 C ATOM 0 H THR A 38 8.140 7.073 7.783 1.00 0.00 H new ATOM 0 HA THR A 38 9.221 8.272 5.605 1.00 0.00 H new ATOM 0 HB THR A 38 8.016 10.366 6.429 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.282 8.611 8.594 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.776 9.344 6.261 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.896 8.678 5.048 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.497 7.735 6.504 1.00 0.00 H new ATOM 525 N HIS A 39 10.677 9.299 8.358 1.00 0.00 N ATOM 526 CA HIS A 39 11.810 10.049 8.888 1.00 0.00 C ATOM 527 C HIS A 39 13.130 9.436 8.429 1.00 0.00 C ATOM 528 O HIS A 39 14.087 10.150 8.132 1.00 0.00 O ATOM 529 CB HIS A 39 11.756 10.085 10.416 1.00 0.00 C ATOM 530 CG HIS A 39 12.654 11.118 11.023 1.00 0.00 C ATOM 531 ND1 HIS A 39 14.029 11.072 10.923 1.00 0.00 N ATOM 532 CD2 HIS A 39 12.367 12.230 11.739 1.00 0.00 C ATOM 533 CE1 HIS A 39 14.548 12.110 11.553 1.00 0.00 C ATOM 534 NE2 HIS A 39 13.561 12.829 12.057 1.00 0.00 N ATOM 0 H HIS A 39 10.193 8.723 9.047 1.00 0.00 H new ATOM 0 HA HIS A 39 11.750 11.068 8.506 1.00 0.00 H new ATOM 0 HB2 HIS A 39 10.730 10.277 10.731 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.030 9.104 10.804 1.00 0.00 H new ATOM 0 HD2 HIS A 39 11.382 12.581 12.010 1.00 0.00 H new ATOM 0 HE1 HIS A 39 15.601 12.333 11.641 1.00 0.00 H new ATOM 0 HE2 HIS A 39 13.668 13.689 12.595 1.00 0.00 H new ATOM 542 N ARG A 40 13.172 8.108 8.373 1.00 0.00 N ATOM 543 CA ARG A 40 14.374 7.400 7.951 1.00 0.00 C ATOM 544 C ARG A 40 14.451 7.317 6.429 1.00 0.00 C ATOM 545 O ARG A 40 15.199 6.509 5.879 1.00 0.00 O ATOM 546 CB ARG A 40 14.399 5.993 8.551 1.00 0.00 C ATOM 547 CG ARG A 40 14.812 5.962 10.014 1.00 0.00 C ATOM 548 CD ARG A 40 14.502 4.617 10.652 1.00 0.00 C ATOM 549 NE ARG A 40 15.484 3.599 10.290 1.00 0.00 N ATOM 550 CZ ARG A 40 15.246 2.293 10.349 1.00 0.00 C ATOM 551 NH1 ARG A 40 14.063 1.850 10.753 1.00 0.00 N ATOM 552 NH2 ARG A 40 16.191 1.429 10.002 1.00 0.00 N ATOM 0 H ARG A 40 12.388 7.502 8.614 1.00 0.00 H new ATOM 0 HA ARG A 40 15.239 7.957 8.311 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.409 5.547 8.452 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.086 5.374 7.975 1.00 0.00 H new ATOM 0 HG2 ARG A 40 15.879 6.168 10.096 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.292 6.752 10.557 1.00 0.00 H new ATOM 0 HD2 ARG A 40 14.477 4.727 11.736 1.00 0.00 H new ATOM 0 HD3 ARG A 40 13.510 4.289 10.342 1.00 0.00 H new ATOM 0 HE ARG A 40 16.404 3.907 9.974 1.00 0.00 H new ATOM 0 HH11 ARG A 40 13.334 2.512 11.019 1.00 0.00 H new ATOM 0 HH12 ARG A 40 13.882 0.847 10.798 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.101 1.767 9.690 1.00 0.00 H new ATOM 0 HH22 ARG A 40 16.007 0.427 10.048 1.00 0.00 H new ATOM 566 N ALA A 41 13.673 8.157 5.756 1.00 0.00 N ATOM 567 CA ALA A 41 13.654 8.180 4.299 1.00 0.00 C ATOM 568 C ALA A 41 13.188 6.842 3.735 1.00 0.00 C ATOM 569 O ALA A 41 13.755 6.334 2.767 1.00 0.00 O ATOM 570 CB ALA A 41 15.032 8.532 3.759 1.00 0.00 C ATOM 0 H ALA A 41 13.047 8.831 6.197 1.00 0.00 H new ATOM 0 HA ALA A 41 12.945 8.945 3.981 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.003 8.546 2.669 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.327 9.515 4.127 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.755 7.788 4.094 1.00 0.00 H new ATOM 576 N HIS A 42 12.153 6.275 4.347 1.00 0.00 N ATOM 577 CA HIS A 42 11.611 4.994 3.905 1.00 0.00 C ATOM 578 C HIS A 42 10.387 5.199 3.018 1.00 0.00 C ATOM 579 O HIS A 42 9.565 6.082 3.270 1.00 0.00 O ATOM 580 CB HIS A 42 11.244 4.129 5.111 1.00 0.00 C ATOM 581 CG HIS A 42 12.358 3.242 5.574 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.321 1.868 5.465 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.547 3.540 6.148 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.437 1.359 5.954 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.199 2.353 6.375 1.00 0.00 N ATOM 0 H HIS A 42 11.673 6.682 5.150 1.00 0.00 H new ATOM 0 HA HIS A 42 12.378 4.484 3.322 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.941 4.777 5.933 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.382 3.513 4.856 1.00 0.00 H new ATOM 0 HD1 HIS A 42 11.551 1.329 5.068 1.00 0.00 H new ATOM 0 HD2 HIS A 42 13.915 4.528 6.384 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.685 0.309 6.002 1.00 0.00 H new ATOM 593 N THR A 43 10.271 4.379 1.979 1.00 0.00 N ATOM 594 CA THR A 43 9.148 4.471 1.054 1.00 0.00 C ATOM 595 C THR A 43 7.900 3.817 1.636 1.00 0.00 C ATOM 596 O THR A 43 7.912 2.638 1.988 1.00 0.00 O ATOM 597 CB THR A 43 9.478 3.810 -0.297 1.00 0.00 C ATOM 598 OG1 THR A 43 10.672 4.379 -0.844 1.00 0.00 O ATOM 599 CG2 THR A 43 8.330 3.986 -1.280 1.00 0.00 C ATOM 0 H THR A 43 10.941 3.643 1.756 1.00 0.00 H new ATOM 0 HA THR A 43 8.957 5.532 0.894 1.00 0.00 H new ATOM 0 HB THR A 43 9.630 2.744 -0.126 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.875 3.951 -1.702 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.586 3.511 -2.227 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.430 3.525 -0.874 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.151 5.049 -1.444 1.00 0.00 H new ATOM 607 N VAL A 44 6.824 4.591 1.736 1.00 0.00 N ATOM 608 CA VAL A 44 5.567 4.086 2.275 1.00 0.00 C ATOM 609 C VAL A 44 4.375 4.652 1.511 1.00 0.00 C ATOM 610 O VAL A 44 4.332 5.842 1.199 1.00 0.00 O ATOM 611 CB VAL A 44 5.417 4.431 3.768 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.069 3.961 4.292 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.554 3.820 4.573 1.00 0.00 C ATOM 0 H VAL A 44 6.798 5.570 1.451 1.00 0.00 H new ATOM 0 HA VAL A 44 5.587 3.002 2.161 1.00 0.00 H new ATOM 0 HB VAL A 44 5.465 5.514 3.879 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.981 4.214 5.349 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.271 4.451 3.734 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.987 2.881 4.169 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.432 4.074 5.626 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.540 2.736 4.457 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.506 4.211 4.213 1.00 0.00 H new ATOM 623 N VAL A 45 3.407 3.791 1.213 1.00 0.00 N ATOM 624 CA VAL A 45 2.212 4.206 0.488 1.00 0.00 C ATOM 625 C VAL A 45 0.963 3.550 1.066 1.00 0.00 C ATOM 626 O VAL A 45 1.000 2.434 1.583 1.00 0.00 O ATOM 627 CB VAL A 45 2.315 3.857 -1.009 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.576 4.458 -1.612 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.286 2.349 -1.208 1.00 0.00 C ATOM 0 H VAL A 45 3.427 2.802 1.462 1.00 0.00 H new ATOM 0 HA VAL A 45 2.135 5.288 0.598 1.00 0.00 H new ATOM 0 HB VAL A 45 1.455 4.285 -1.524 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.632 4.201 -2.670 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.550 5.542 -1.503 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.451 4.062 -1.096 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.360 2.121 -2.271 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.126 1.896 -0.681 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.352 1.948 -0.815 1.00 0.00 H new ATOM 639 N PRO A 46 -0.173 4.259 0.976 1.00 0.00 N ATOM 640 CA PRO A 46 -1.456 3.765 1.484 1.00 0.00 C ATOM 641 C PRO A 46 -2.000 2.605 0.657 1.00 0.00 C ATOM 642 O PRO A 46 -1.981 2.645 -0.574 1.00 0.00 O ATOM 643 CB PRO A 46 -2.376 4.983 1.367 1.00 0.00 C ATOM 644 CG PRO A 46 -1.777 5.807 0.280 1.00 0.00 C ATOM 645 CD PRO A 46 -0.291 5.596 0.372 1.00 0.00 C ATOM 0 HA PRO A 46 -1.370 3.374 2.498 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.396 4.687 1.123 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.421 5.537 2.305 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.155 5.501 -0.695 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.030 6.860 0.404 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.182 5.637 -0.609 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.186 6.359 0.988 1.00 0.00 H new ATOM 653 N LEU A 47 -2.483 1.574 1.339 1.00 0.00 N ATOM 654 CA LEU A 47 -3.033 0.402 0.667 1.00 0.00 C ATOM 655 C LEU A 47 -4.346 0.741 -0.032 1.00 0.00 C ATOM 656 O LEU A 47 -4.469 0.596 -1.248 1.00 0.00 O ATOM 657 CB LEU A 47 -3.255 -0.730 1.672 1.00 0.00 C ATOM 658 CG LEU A 47 -2.103 -1.723 1.829 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.920 -1.062 2.519 1.00 0.00 C ATOM 660 CD2 LEU A 47 -2.559 -2.950 2.606 1.00 0.00 C ATOM 0 H LEU A 47 -2.505 1.525 2.358 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.315 0.076 -0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.463 -0.288 2.647 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -4.147 -1.282 1.376 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.786 -2.043 0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.109 -1.783 2.622 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.578 -0.215 1.924 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.223 -0.713 3.506 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.726 -3.646 2.708 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.903 -2.647 3.595 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.375 -3.436 2.072 1.00 0.00 H new