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 -154:sc= 1.81 USER MOD Set 1.2: A 37 HIS : no HE2:sc= -0.114 K(o=0.78,f=-2.1) USER MOD Set 1.3: A 42 HIS : no HD1:sc= -0.911 K(o=0.78,f=-3.1!) USER MOD Set 2.1: A 11 CYS SG : rot -156:sc= -0.754 USER MOD Set 2.2: A 14 HIS : no HD1:sc= 0.0965 K(o=-0.27,f=-3.8!) USER MOD Set 2.3: A 30 CYS SG : rot -52:sc= 0.615 USER MOD Set 2.4: A 33 CYS SG : rot 180:sc= -0.233 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.516 X(o=-0.52,f=-0.25) 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= -0.613 K(o=-0.61,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -67:sc= 1.25 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -5.078 -5.384 8.604 1.00 0.00 N ATOM 82 CA SER A 9 -4.551 -5.971 9.830 1.00 0.00 C ATOM 83 C SER A 9 -4.194 -4.886 10.842 1.00 0.00 C ATOM 84 O SER A 9 -4.277 -3.693 10.546 1.00 0.00 O ATOM 85 CB SER A 9 -3.318 -6.824 9.524 1.00 0.00 C ATOM 86 OG SER A 9 -3.684 -8.159 9.221 1.00 0.00 O ATOM 0 HA SER A 9 -5.325 -6.606 10.261 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.773 -6.393 8.684 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.643 -6.814 10.380 1.00 0.00 H new ATOM 0 HG SER A 9 -2.879 -8.683 9.028 1.00 0.00 H new ATOM 92 N LEU A 10 -3.797 -5.309 12.037 1.00 0.00 N ATOM 93 CA LEU A 10 -3.427 -4.375 13.095 1.00 0.00 C ATOM 94 C LEU A 10 -1.978 -4.583 13.523 1.00 0.00 C ATOM 95 O LEU A 10 -1.524 -5.716 13.688 1.00 0.00 O ATOM 96 CB LEU A 10 -4.355 -4.543 14.299 1.00 0.00 C ATOM 97 CG LEU A 10 -5.842 -4.295 14.040 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.693 -5.071 15.032 1.00 0.00 C ATOM 99 CD2 LEU A 10 -6.155 -2.807 14.113 1.00 0.00 C ATOM 0 H LEU A 10 -3.723 -6.292 12.298 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.529 -3.363 12.704 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.238 -5.556 14.684 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.025 -3.863 15.084 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.080 -4.647 13.036 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.748 -4.882 14.832 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.490 -6.137 14.930 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.453 -4.751 16.046 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.217 -2.649 13.926 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.901 -2.430 15.104 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.572 -2.275 13.361 1.00 0.00 H new ATOM 111 N CYS A 11 -1.255 -3.483 13.703 1.00 0.00 N ATOM 112 CA CYS A 11 0.142 -3.543 14.114 1.00 0.00 C ATOM 113 C CYS A 11 0.313 -4.452 15.328 1.00 0.00 C ATOM 114 O CYS A 11 -0.444 -4.385 16.297 1.00 0.00 O ATOM 115 CB CYS A 11 0.663 -2.141 14.435 1.00 0.00 C ATOM 116 SG CYS A 11 2.451 -1.931 14.163 1.00 0.00 S ATOM 0 H CYS A 11 -1.615 -2.538 13.570 1.00 0.00 H new ATOM 0 HA CYS A 11 0.720 -3.957 13.288 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.126 -1.417 13.823 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.435 -1.910 15.476 1.00 0.00 H new ATOM 0 HG CYS A 11 2.889 -0.949 14.894 1.00 0.00 H new ATOM 121 N PRO A 12 1.333 -5.322 15.277 1.00 0.00 N ATOM 122 CA PRO A 12 1.628 -6.260 16.364 1.00 0.00 C ATOM 123 C PRO A 12 2.162 -5.557 17.607 1.00 0.00 C ATOM 124 O PRO A 12 2.445 -6.197 18.620 1.00 0.00 O ATOM 125 CB PRO A 12 2.700 -7.173 15.764 1.00 0.00 C ATOM 126 CG PRO A 12 3.353 -6.347 14.709 1.00 0.00 C ATOM 127 CD PRO A 12 2.276 -5.457 14.154 1.00 0.00 C ATOM 0 HA PRO A 12 0.736 -6.790 16.698 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.418 -7.490 16.520 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.260 -8.077 15.343 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.170 -5.758 15.125 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.779 -6.977 13.928 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.673 -4.490 13.844 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.799 -5.900 13.280 1.00 0.00 H new ATOM 135 N GLN A 13 2.298 -4.237 17.523 1.00 0.00 N ATOM 136 CA GLN A 13 2.798 -3.448 18.643 1.00 0.00 C ATOM 137 C GLN A 13 1.881 -2.263 18.926 1.00 0.00 C ATOM 138 O GLN A 13 1.626 -1.925 20.083 1.00 0.00 O ATOM 139 CB GLN A 13 4.216 -2.953 18.351 1.00 0.00 C ATOM 140 CG GLN A 13 5.286 -4.012 18.566 1.00 0.00 C ATOM 141 CD GLN A 13 5.494 -4.342 20.031 1.00 0.00 C ATOM 142 OE1 GLN A 13 6.379 -3.789 20.685 1.00 0.00 O ATOM 143 NE2 GLN A 13 4.677 -5.248 20.556 1.00 0.00 N ATOM 0 H GLN A 13 2.069 -3.692 16.692 1.00 0.00 H new ATOM 0 HA GLN A 13 2.818 -4.087 19.526 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.265 -2.603 17.320 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.431 -2.096 18.989 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.007 -4.919 18.029 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.227 -3.665 18.139 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.957 -5.682 19.978 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.769 -5.510 21.537 1.00 0.00 H new ATOM 152 N HIS A 14 1.389 -1.634 17.864 1.00 0.00 N ATOM 153 CA HIS A 14 0.500 -0.486 17.999 1.00 0.00 C ATOM 154 C HIS A 14 -0.959 -0.910 17.864 1.00 0.00 C ATOM 155 O HIS A 14 -1.871 -0.133 18.149 1.00 0.00 O ATOM 156 CB HIS A 14 0.835 0.572 16.946 1.00 0.00 C ATOM 157 CG HIS A 14 2.237 1.089 17.043 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.251 0.677 16.204 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.792 1.992 17.885 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.369 1.302 16.527 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.117 2.106 17.544 1.00 0.00 N ATOM 0 H HIS A 14 1.591 -1.900 16.900 1.00 0.00 H new ATOM 0 HA HIS A 14 0.646 -0.059 18.991 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.681 0.147 15.954 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.141 1.406 17.047 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.287 2.524 18.678 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.326 1.177 16.042 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.797 2.713 18.002 1.00 0.00 H new ATOM 169 N HIS A 15 -1.173 -2.147 17.426 1.00 0.00 N ATOM 170 CA HIS A 15 -2.522 -2.674 17.253 1.00 0.00 C ATOM 171 C HIS A 15 -3.428 -1.642 16.587 1.00 0.00 C ATOM 172 O HIS A 15 -4.620 -1.567 16.882 1.00 0.00 O ATOM 173 CB HIS A 15 -3.108 -3.087 18.604 1.00 0.00 C ATOM 174 CG HIS A 15 -2.161 -3.881 19.450 1.00 0.00 C ATOM 175 ND1 HIS A 15 -1.738 -3.468 20.696 1.00 0.00 N ATOM 176 CD2 HIS A 15 -1.555 -5.070 19.224 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.912 -4.368 21.198 1.00 0.00 C ATOM 178 NE2 HIS A 15 -0.785 -5.351 20.325 1.00 0.00 N ATOM 0 H HIS A 15 -0.430 -2.803 17.185 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.463 -3.550 16.607 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.407 -2.192 19.150 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.011 -3.674 18.435 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.658 -5.684 18.341 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.423 -4.310 22.159 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.209 -6.183 20.449 1.00 0.00 H new ATOM 186 N GLU A 16 -2.852 -0.849 15.689 1.00 0.00 N ATOM 187 CA GLU A 16 -3.608 0.179 14.983 1.00 0.00 C ATOM 188 C GLU A 16 -3.766 -0.178 13.508 1.00 0.00 C ATOM 189 O GLU A 16 -2.820 -0.630 12.863 1.00 0.00 O ATOM 190 CB GLU A 16 -2.915 1.537 15.119 1.00 0.00 C ATOM 191 CG GLU A 16 -3.186 2.228 16.444 1.00 0.00 C ATOM 192 CD GLU A 16 -4.553 2.882 16.492 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.483 2.359 15.842 1.00 0.00 O ATOM 194 OE2 GLU A 16 -4.694 3.915 17.179 1.00 0.00 O ATOM 0 H GLU A 16 -1.866 -0.898 15.433 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.599 0.238 15.433 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.840 1.400 15.003 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.243 2.186 14.307 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.107 1.500 17.252 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.420 2.983 16.619 1.00 0.00 H new ATOM 201 N ALA A 17 -4.968 0.027 12.981 1.00 0.00 N ATOM 202 CA ALA A 17 -5.251 -0.271 11.582 1.00 0.00 C ATOM 203 C ALA A 17 -4.055 0.064 10.697 1.00 0.00 C ATOM 204 O ALA A 17 -3.582 1.202 10.680 1.00 0.00 O ATOM 205 CB ALA A 17 -6.484 0.490 11.119 1.00 0.00 C ATOM 0 H ALA A 17 -5.762 0.399 13.502 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.445 -1.340 11.496 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.683 0.258 10.073 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.341 0.197 11.725 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.312 1.561 11.227 1.00 0.00 H new ATOM 211 N LEU A 18 -3.570 -0.931 9.964 1.00 0.00 N ATOM 212 CA LEU A 18 -2.428 -0.741 9.075 1.00 0.00 C ATOM 213 C LEU A 18 -2.874 -0.182 7.728 1.00 0.00 C ATOM 214 O LEU A 18 -3.169 -0.935 6.799 1.00 0.00 O ATOM 215 CB LEU A 18 -1.690 -2.066 8.872 1.00 0.00 C ATOM 216 CG LEU A 18 -1.238 -2.784 10.144 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.797 -4.204 9.826 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.115 -2.014 10.822 1.00 0.00 C ATOM 0 H LEU A 18 -3.949 -1.878 9.967 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.752 -0.023 9.539 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.339 -2.738 8.310 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.813 -1.879 8.253 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.083 -2.832 10.831 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.479 -4.700 10.743 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.629 -4.754 9.386 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.034 -4.178 9.121 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.193 -2.540 11.725 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.733 -1.933 10.142 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.465 -1.016 11.085 1.00 0.00 H new ATOM 230 N SER A 19 -2.918 1.142 7.628 1.00 0.00 N ATOM 231 CA SER A 19 -3.328 1.803 6.395 1.00 0.00 C ATOM 232 C SER A 19 -2.114 2.284 5.606 1.00 0.00 C ATOM 233 O SER A 19 -2.178 3.291 4.899 1.00 0.00 O ATOM 234 CB SER A 19 -4.250 2.984 6.706 1.00 0.00 C ATOM 235 OG SER A 19 -5.171 3.204 5.651 1.00 0.00 O ATOM 0 H SER A 19 -2.675 1.779 8.387 1.00 0.00 H new ATOM 0 HA SER A 19 -3.870 1.079 5.787 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.792 2.792 7.632 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.654 3.882 6.866 1.00 0.00 H new ATOM 0 HG SER A 19 -5.750 3.963 5.875 1.00 0.00 H new ATOM 241 N LEU A 20 -1.009 1.559 5.733 1.00 0.00 N ATOM 242 CA LEU A 20 0.222 1.910 5.033 1.00 0.00 C ATOM 243 C LEU A 20 1.069 0.670 4.764 1.00 0.00 C ATOM 244 O LEU A 20 0.863 -0.379 5.375 1.00 0.00 O ATOM 245 CB LEU A 20 1.025 2.923 5.850 1.00 0.00 C ATOM 246 CG LEU A 20 0.469 4.347 5.889 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.228 5.189 6.902 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.534 4.983 4.508 1.00 0.00 C ATOM 0 H LEU A 20 -0.940 0.724 6.314 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.048 2.357 4.076 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.100 2.556 6.874 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.038 2.961 5.450 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.576 4.300 6.197 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.818 6.199 6.916 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.129 4.744 7.892 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.282 5.229 6.626 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.134 5.996 4.555 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.570 5.017 4.171 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.056 4.392 3.807 1.00 0.00 H new ATOM 260 N PHE A 21 2.022 0.799 3.847 1.00 0.00 N ATOM 261 CA PHE A 21 2.902 -0.311 3.498 1.00 0.00 C ATOM 262 C PHE A 21 4.272 0.198 3.062 1.00 0.00 C ATOM 263 O PHE A 21 4.385 0.985 2.121 1.00 0.00 O ATOM 264 CB PHE A 21 2.278 -1.152 2.382 1.00 0.00 C ATOM 265 CG PHE A 21 3.228 -2.147 1.779 1.00 0.00 C ATOM 266 CD1 PHE A 21 4.032 -1.795 0.706 1.00 0.00 C ATOM 267 CD2 PHE A 21 3.319 -3.433 2.285 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.906 -2.709 0.149 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.192 -4.351 1.733 1.00 0.00 C ATOM 270 CZ PHE A 21 4.987 -3.988 0.664 1.00 0.00 C ATOM 0 H PHE A 21 2.205 1.660 3.332 1.00 0.00 H new ATOM 0 HA PHE A 21 3.031 -0.933 4.384 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.412 -1.682 2.778 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.914 -0.488 1.598 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.975 -0.795 0.301 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.700 -3.722 3.121 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.525 -2.423 -0.688 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.252 -5.351 2.137 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.671 -4.703 0.231 1.00 0.00 H new ATOM 280 N CYS A 22 5.313 -0.257 3.752 1.00 0.00 N ATOM 281 CA CYS A 22 6.677 0.152 3.438 1.00 0.00 C ATOM 282 C CYS A 22 7.240 -0.674 2.285 1.00 0.00 C ATOM 283 O CYS A 22 7.297 -1.902 2.357 1.00 0.00 O ATOM 284 CB CYS A 22 7.571 0.005 4.670 1.00 0.00 C ATOM 285 SG CYS A 22 9.231 0.731 4.474 1.00 0.00 S ATOM 0 H CYS A 22 5.238 -0.909 4.533 1.00 0.00 H new ATOM 0 HA CYS A 22 6.656 1.199 3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.079 0.475 5.521 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.675 -1.054 4.906 1.00 0.00 H new ATOM 0 HG CYS A 22 10.067 0.122 5.262 1.00 0.00 H new ATOM 290 N TYR A 23 7.656 0.008 1.224 1.00 0.00 N ATOM 291 CA TYR A 23 8.213 -0.662 0.055 1.00 0.00 C ATOM 292 C TYR A 23 9.602 -1.217 0.356 1.00 0.00 C ATOM 293 O TYR A 23 9.890 -2.382 0.082 1.00 0.00 O ATOM 294 CB TYR A 23 8.284 0.305 -1.128 1.00 0.00 C ATOM 295 CG TYR A 23 7.056 0.271 -2.011 1.00 0.00 C ATOM 296 CD1 TYR A 23 6.868 -0.751 -2.933 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.086 1.262 -1.923 1.00 0.00 C ATOM 298 CE1 TYR A 23 5.748 -0.785 -3.742 1.00 0.00 C ATOM 299 CE2 TYR A 23 4.963 1.235 -2.727 1.00 0.00 C ATOM 300 CZ TYR A 23 4.799 0.210 -3.635 1.00 0.00 C ATOM 301 OH TYR A 23 3.682 0.180 -4.439 1.00 0.00 O ATOM 0 H TYR A 23 7.618 1.025 1.149 1.00 0.00 H new ATOM 0 HA TYR A 23 7.557 -1.493 -0.203 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.422 1.318 -0.751 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.161 0.066 -1.730 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.609 -1.532 -3.019 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.212 2.067 -1.214 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.617 -1.586 -4.454 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.218 2.012 -2.645 1.00 0.00 H new ATOM 0 HH TYR A 23 3.113 0.952 -4.237 1.00 0.00 H new ATOM 311 N GLU A 24 10.460 -0.374 0.922 1.00 0.00 N ATOM 312 CA GLU A 24 11.819 -0.779 1.260 1.00 0.00 C ATOM 313 C GLU A 24 11.814 -2.054 2.098 1.00 0.00 C ATOM 314 O GLU A 24 12.388 -3.070 1.706 1.00 0.00 O ATOM 315 CB GLU A 24 12.535 0.340 2.019 1.00 0.00 C ATOM 316 CG GLU A 24 13.101 1.423 1.116 1.00 0.00 C ATOM 317 CD GLU A 24 14.518 1.126 0.666 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.821 -0.056 0.400 1.00 0.00 O ATOM 319 OE2 GLU A 24 15.324 2.076 0.581 1.00 0.00 O ATOM 0 H GLU A 24 10.238 0.594 1.156 1.00 0.00 H new ATOM 0 HA GLU A 24 12.353 -0.977 0.331 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.838 0.794 2.723 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.345 -0.092 2.606 1.00 0.00 H new ATOM 0 HG2 GLU A 24 12.461 1.532 0.240 1.00 0.00 H new ATOM 0 HG3 GLU A 24 13.084 2.377 1.644 1.00 0.00 H new ATOM 326 N ASP A 25 11.161 -1.993 3.254 1.00 0.00 N ATOM 327 CA ASP A 25 11.080 -3.142 4.148 1.00 0.00 C ATOM 328 C ASP A 25 10.252 -4.260 3.522 1.00 0.00 C ATOM 329 O ASP A 25 10.454 -5.436 3.823 1.00 0.00 O ATOM 330 CB ASP A 25 10.471 -2.729 5.489 1.00 0.00 C ATOM 331 CG ASP A 25 11.346 -1.749 6.245 1.00 0.00 C ATOM 332 OD1 ASP A 25 11.409 -0.571 5.834 1.00 0.00 O ATOM 333 OD2 ASP A 25 11.967 -2.159 7.248 1.00 0.00 O ATOM 0 H ASP A 25 10.680 -1.160 3.593 1.00 0.00 H new ATOM 0 HA ASP A 25 12.091 -3.513 4.316 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.492 -2.280 5.318 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.312 -3.617 6.101 1.00 0.00 H new ATOM 338 N GLN A 26 9.321 -3.884 2.652 1.00 0.00 N ATOM 339 CA GLN A 26 8.462 -4.856 1.986 1.00 0.00 C ATOM 340 C GLN A 26 7.481 -5.482 2.972 1.00 0.00 C ATOM 341 O GLN A 26 7.147 -6.661 2.865 1.00 0.00 O ATOM 342 CB GLN A 26 9.306 -5.947 1.326 1.00 0.00 C ATOM 343 CG GLN A 26 8.667 -6.543 0.083 1.00 0.00 C ATOM 344 CD GLN A 26 9.061 -5.810 -1.184 1.00 0.00 C ATOM 345 OE1 GLN A 26 9.836 -6.320 -1.995 1.00 0.00 O ATOM 346 NE2 GLN A 26 8.529 -4.607 -1.363 1.00 0.00 N ATOM 0 H GLN A 26 9.142 -2.914 2.392 1.00 0.00 H new ATOM 0 HA GLN A 26 7.892 -4.333 1.218 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.278 -5.532 1.061 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.486 -6.743 2.049 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.956 -7.590 -0.003 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.582 -6.519 0.190 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.891 -4.222 -0.666 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.758 -4.067 -2.198 1.00 0.00 H new ATOM 355 N GLU A 27 7.024 -4.684 3.932 1.00 0.00 N ATOM 356 CA GLU A 27 6.082 -5.161 4.937 1.00 0.00 C ATOM 357 C GLU A 27 4.958 -4.151 5.153 1.00 0.00 C ATOM 358 O GLU A 27 4.983 -3.052 4.601 1.00 0.00 O ATOM 359 CB GLU A 27 6.805 -5.427 6.260 1.00 0.00 C ATOM 360 CG GLU A 27 7.184 -4.162 7.011 1.00 0.00 C ATOM 361 CD GLU A 27 8.052 -4.440 8.222 1.00 0.00 C ATOM 362 OE1 GLU A 27 7.494 -4.758 9.293 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.291 -4.341 8.098 1.00 0.00 O ATOM 0 H GLU A 27 7.291 -3.705 4.035 1.00 0.00 H new ATOM 0 HA GLU A 27 5.645 -6.092 4.576 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.167 -6.040 6.896 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.707 -6.006 6.061 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.713 -3.488 6.337 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.277 -3.647 7.329 1.00 0.00 H new ATOM 370 N ALA A 28 3.974 -4.534 5.960 1.00 0.00 N ATOM 371 CA ALA A 28 2.842 -3.663 6.251 1.00 0.00 C ATOM 372 C ALA A 28 2.985 -3.016 7.624 1.00 0.00 C ATOM 373 O ALA A 28 3.119 -3.706 8.635 1.00 0.00 O ATOM 374 CB ALA A 28 1.539 -4.445 6.166 1.00 0.00 C ATOM 0 H ALA A 28 3.938 -5.442 6.424 1.00 0.00 H new ATOM 0 HA ALA A 28 2.825 -2.869 5.505 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.702 -3.782 6.386 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.425 -4.854 5.162 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.556 -5.260 6.890 1.00 0.00 H new ATOM 380 N VAL A 29 2.957 -1.688 7.654 1.00 0.00 N ATOM 381 CA VAL A 29 3.083 -0.948 8.904 1.00 0.00 C ATOM 382 C VAL A 29 1.854 -0.082 9.156 1.00 0.00 C ATOM 383 O VAL A 29 1.000 0.073 8.283 1.00 0.00 O ATOM 384 CB VAL A 29 4.337 -0.053 8.902 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.594 -0.895 8.753 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.247 0.987 7.795 1.00 0.00 C ATOM 0 H VAL A 29 2.848 -1.102 6.826 1.00 0.00 H new ATOM 0 HA VAL A 29 3.173 -1.686 9.701 1.00 0.00 H new ATOM 0 HB VAL A 29 4.391 0.470 9.857 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.469 -0.245 8.754 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.662 -1.597 9.584 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.553 -1.447 7.814 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.141 1.611 7.808 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.168 0.486 6.830 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.367 1.611 7.952 1.00 0.00 H new ATOM 396 N CYS A 30 1.771 0.481 10.357 1.00 0.00 N ATOM 397 CA CYS A 30 0.646 1.333 10.726 1.00 0.00 C ATOM 398 C CYS A 30 1.009 2.807 10.580 1.00 0.00 C ATOM 399 O CYS A 30 2.110 3.147 10.144 1.00 0.00 O ATOM 400 CB CYS A 30 0.211 1.043 12.164 1.00 0.00 C ATOM 401 SG CYS A 30 1.354 1.683 13.430 1.00 0.00 S ATOM 0 H CYS A 30 2.469 0.363 11.091 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.181 1.113 10.051 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.776 1.476 12.328 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.111 -0.035 12.292 1.00 0.00 H new ATOM 0 HG CYS A 30 2.562 1.283 13.165 1.00 0.00 H new ATOM 406 N LEU A 31 0.078 3.680 10.949 1.00 0.00 N ATOM 407 CA LEU A 31 0.299 5.119 10.860 1.00 0.00 C ATOM 408 C LEU A 31 1.453 5.549 11.759 1.00 0.00 C ATOM 409 O LEU A 31 2.475 6.042 11.280 1.00 0.00 O ATOM 410 CB LEU A 31 -0.973 5.875 11.247 1.00 0.00 C ATOM 411 CG LEU A 31 -0.935 7.392 11.060 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.344 7.948 10.916 1.00 0.00 C ATOM 413 CD2 LEU A 31 -0.215 8.055 12.225 1.00 0.00 C ATOM 0 H LEU A 31 -0.838 3.416 11.313 1.00 0.00 H new ATOM 0 HA LEU A 31 0.557 5.359 9.829 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.801 5.477 10.660 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.193 5.663 12.293 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.384 7.612 10.145 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.297 9.029 10.784 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.826 7.497 10.049 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.920 7.717 11.812 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.197 9.134 12.075 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.738 7.826 13.154 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.807 7.680 12.282 1.00 0.00 H new ATOM 425 N ILE A 32 1.284 5.357 13.063 1.00 0.00 N ATOM 426 CA ILE A 32 2.313 5.722 14.028 1.00 0.00 C ATOM 427 C ILE A 32 3.697 5.306 13.540 1.00 0.00 C ATOM 428 O ILE A 32 4.654 6.076 13.623 1.00 0.00 O ATOM 429 CB ILE A 32 2.051 5.078 15.402 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.731 5.587 15.985 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.202 5.368 16.352 1.00 0.00 C ATOM 432 CD1 ILE A 32 -0.466 4.746 15.597 1.00 0.00 C ATOM 0 H ILE A 32 0.444 4.951 13.475 1.00 0.00 H new ATOM 0 HA ILE A 32 2.277 6.806 14.132 1.00 0.00 H new ATOM 0 HB ILE A 32 1.977 3.998 15.272 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.809 5.613 17.072 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.568 6.612 15.652 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.001 4.906 17.319 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.125 4.961 15.940 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.306 6.446 16.480 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.366 5.166 16.046 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.570 4.740 14.512 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.325 3.726 15.953 1.00 0.00 H new ATOM 444 N CYS A 33 3.795 4.083 13.030 1.00 0.00 N ATOM 445 CA CYS A 33 5.061 3.563 12.527 1.00 0.00 C ATOM 446 C CYS A 33 5.601 4.442 11.402 1.00 0.00 C ATOM 447 O CYS A 33 6.753 4.875 11.438 1.00 0.00 O ATOM 448 CB CYS A 33 4.884 2.128 12.027 1.00 0.00 C ATOM 449 SG CYS A 33 5.079 0.861 13.321 1.00 0.00 S ATOM 0 H CYS A 33 3.012 3.433 12.954 1.00 0.00 H new ATOM 0 HA CYS A 33 5.779 3.569 13.347 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.894 2.029 11.583 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.609 1.938 11.235 1.00 0.00 H new ATOM 0 HG CYS A 33 4.909 -0.319 12.802 1.00 0.00 H new ATOM 454 N ALA A 34 4.761 4.701 10.406 1.00 0.00 N ATOM 455 CA ALA A 34 5.153 5.530 9.272 1.00 0.00 C ATOM 456 C ALA A 34 6.099 6.643 9.708 1.00 0.00 C ATOM 457 O ALA A 34 7.150 6.851 9.100 1.00 0.00 O ATOM 458 CB ALA A 34 3.922 6.115 8.596 1.00 0.00 C ATOM 0 H ALA A 34 3.805 4.349 10.361 1.00 0.00 H new ATOM 0 HA ALA A 34 5.681 4.899 8.557 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.229 6.732 7.751 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.283 5.306 8.242 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.371 6.727 9.310 1.00 0.00 H new ATOM 464 N ILE A 35 5.720 7.357 10.762 1.00 0.00 N ATOM 465 CA ILE A 35 6.536 8.450 11.278 1.00 0.00 C ATOM 466 C ILE A 35 8.017 8.091 11.248 1.00 0.00 C ATOM 467 O ILE A 35 8.822 8.784 10.624 1.00 0.00 O ATOM 468 CB ILE A 35 6.137 8.817 12.720 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.696 9.328 12.759 1.00 0.00 C ATOM 470 CG2 ILE A 35 7.091 9.861 13.283 1.00 0.00 C ATOM 471 CD1 ILE A 35 4.112 9.380 14.154 1.00 0.00 C ATOM 0 H ILE A 35 4.853 7.199 11.276 1.00 0.00 H new ATOM 0 HA ILE A 35 6.360 9.309 10.631 1.00 0.00 H new ATOM 0 HB ILE A 35 6.202 7.922 13.339 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.661 10.326 12.321 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.074 8.685 12.137 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.797 10.111 14.302 1.00 0.00 H new ATOM 0 HG22 ILE A 35 8.106 9.463 13.285 1.00 0.00 H new ATOM 0 HG23 ILE A 35 7.055 10.758 12.665 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.088 9.752 14.106 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.115 8.380 14.587 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.711 10.046 14.775 1.00 0.00 H new ATOM 483 N SER A 36 8.371 7.003 11.924 1.00 0.00 N ATOM 484 CA SER A 36 9.757 6.553 11.976 1.00 0.00 C ATOM 485 C SER A 36 10.303 6.310 10.572 1.00 0.00 C ATOM 486 O SER A 36 11.307 6.902 10.173 1.00 0.00 O ATOM 487 CB SER A 36 9.869 5.273 12.807 1.00 0.00 C ATOM 488 OG SER A 36 11.222 4.976 13.107 1.00 0.00 O ATOM 0 H SER A 36 7.717 6.417 12.443 1.00 0.00 H new ATOM 0 HA SER A 36 10.350 7.337 12.447 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.304 5.386 13.733 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.423 4.441 12.261 1.00 0.00 H new ATOM 0 HG SER A 36 11.266 4.155 13.640 1.00 0.00 H new ATOM 494 N HIS A 37 9.635 5.436 9.827 1.00 0.00 N ATOM 495 CA HIS A 37 10.052 5.114 8.467 1.00 0.00 C ATOM 496 C HIS A 37 10.246 6.384 7.644 1.00 0.00 C ATOM 497 O HIS A 37 11.370 6.737 7.282 1.00 0.00 O ATOM 498 CB HIS A 37 9.018 4.210 7.794 1.00 0.00 C ATOM 499 CG HIS A 37 8.920 2.850 8.412 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.227 1.690 7.732 1.00 0.00 N ATOM 501 CD2 HIS A 37 8.548 2.467 9.656 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.046 0.653 8.530 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.634 1.098 9.704 1.00 0.00 N ATOM 0 H HIS A 37 8.802 4.938 10.142 1.00 0.00 H new ATOM 0 HA HIS A 37 11.004 4.587 8.521 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.041 4.692 7.840 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.272 4.104 6.739 1.00 0.00 H new ATOM 0 HD1 HIS A 37 9.544 1.641 6.764 1.00 0.00 H new ATOM 0 HD2 HIS A 37 8.241 3.118 10.461 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.207 -0.382 8.268 1.00 0.00 H new ATOM 511 N THR A 38 9.145 7.068 7.350 1.00 0.00 N ATOM 512 CA THR A 38 9.194 8.297 6.569 1.00 0.00 C ATOM 513 C THR A 38 10.361 9.178 7.001 1.00 0.00 C ATOM 514 O THR A 38 10.957 9.881 6.185 1.00 0.00 O ATOM 515 CB THR A 38 7.885 9.099 6.699 1.00 0.00 C ATOM 516 OG1 THR A 38 7.607 9.362 8.079 1.00 0.00 O ATOM 517 CG2 THR A 38 6.722 8.340 6.078 1.00 0.00 C ATOM 0 H THR A 38 8.208 6.791 7.642 1.00 0.00 H new ATOM 0 HA THR A 38 9.330 8.003 5.528 1.00 0.00 H new ATOM 0 HB THR A 38 8.008 10.043 6.167 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.410 8.520 8.539 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.809 8.926 6.182 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.924 8.166 5.021 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.599 7.383 6.586 1.00 0.00 H new ATOM 525 N HIS A 39 10.683 9.134 8.290 1.00 0.00 N ATOM 526 CA HIS A 39 11.780 9.928 8.831 1.00 0.00 C ATOM 527 C HIS A 39 13.128 9.316 8.459 1.00 0.00 C ATOM 528 O HIS A 39 14.085 10.032 8.165 1.00 0.00 O ATOM 529 CB HIS A 39 11.658 10.036 10.351 1.00 0.00 C ATOM 530 CG HIS A 39 12.745 10.851 10.983 1.00 0.00 C ATOM 531 ND1 HIS A 39 13.924 10.304 11.445 1.00 0.00 N ATOM 532 CD2 HIS A 39 12.828 12.180 11.226 1.00 0.00 C ATOM 533 CE1 HIS A 39 14.684 11.261 11.947 1.00 0.00 C ATOM 534 NE2 HIS A 39 14.042 12.409 11.826 1.00 0.00 N ATOM 0 H HIS A 39 10.200 8.557 8.979 1.00 0.00 H new ATOM 0 HA HIS A 39 11.722 10.926 8.398 1.00 0.00 H new ATOM 0 HB2 HIS A 39 10.693 10.478 10.599 1.00 0.00 H new ATOM 0 HB3 HIS A 39 11.670 9.034 10.780 1.00 0.00 H new ATOM 0 HD2 HIS A 39 12.079 12.922 10.992 1.00 0.00 H new ATOM 0 HE1 HIS A 39 15.663 11.127 12.382 1.00 0.00 H new ATOM 0 HE2 HIS A 39 14.391 13.318 12.129 1.00 0.00 H new ATOM 542 N ARG A 40 13.194 7.989 8.476 1.00 0.00 N ATOM 543 CA ARG A 40 14.425 7.282 8.143 1.00 0.00 C ATOM 544 C ARG A 40 14.606 7.188 6.630 1.00 0.00 C ATOM 545 O ARG A 40 15.442 6.429 6.141 1.00 0.00 O ATOM 546 CB ARG A 40 14.413 5.879 8.753 1.00 0.00 C ATOM 547 CG ARG A 40 14.425 5.877 10.273 1.00 0.00 C ATOM 548 CD ARG A 40 14.458 4.461 10.828 1.00 0.00 C ATOM 549 NE ARG A 40 15.741 3.807 10.584 1.00 0.00 N ATOM 550 CZ ARG A 40 16.029 3.147 9.468 1.00 0.00 C ATOM 551 NH1 ARG A 40 15.130 3.055 8.497 1.00 0.00 N ATOM 552 NH2 ARG A 40 17.219 2.579 9.320 1.00 0.00 N ATOM 0 H ARG A 40 12.410 7.382 8.717 1.00 0.00 H new ATOM 0 HA ARG A 40 15.261 7.845 8.558 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.528 5.348 8.404 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.280 5.327 8.390 1.00 0.00 H new ATOM 0 HG2 ARG A 40 15.293 6.430 10.632 1.00 0.00 H new ATOM 0 HG3 ARG A 40 13.541 6.395 10.646 1.00 0.00 H new ATOM 0 HD2 ARG A 40 14.263 4.487 11.900 1.00 0.00 H new ATOM 0 HD3 ARG A 40 13.660 3.875 10.373 1.00 0.00 H new ATOM 0 HE ARG A 40 16.455 3.860 11.311 1.00 0.00 H new ATOM 0 HH11 ARG A 40 14.215 3.492 8.606 1.00 0.00 H new ATOM 0 HH12 ARG A 40 15.354 2.548 7.641 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.914 2.649 10.064 1.00 0.00 H new ATOM 0 HH22 ARG A 40 17.439 2.072 8.463 1.00 0.00 H new ATOM 566 N ALA A 41 13.815 7.964 5.896 1.00 0.00 N ATOM 567 CA ALA A 41 13.889 7.970 4.440 1.00 0.00 C ATOM 568 C ALA A 41 13.363 6.662 3.859 1.00 0.00 C ATOM 569 O ALA A 41 13.949 6.104 2.931 1.00 0.00 O ATOM 570 CB ALA A 41 15.320 8.214 3.985 1.00 0.00 C ATOM 0 H ALA A 41 13.116 8.596 6.286 1.00 0.00 H new ATOM 0 HA ALA A 41 13.260 8.780 4.072 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.360 8.216 2.896 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.663 9.178 4.362 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.964 7.424 4.370 1.00 0.00 H new ATOM 576 N HIS A 42 12.255 6.178 4.410 1.00 0.00 N ATOM 577 CA HIS A 42 11.650 4.935 3.946 1.00 0.00 C ATOM 578 C HIS A 42 10.372 5.213 3.159 1.00 0.00 C ATOM 579 O HIS A 42 9.580 6.081 3.527 1.00 0.00 O ATOM 580 CB HIS A 42 11.343 4.018 5.131 1.00 0.00 C ATOM 581 CG HIS A 42 12.467 3.092 5.478 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.290 1.930 6.200 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.790 3.160 5.197 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.455 1.325 6.349 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.381 2.051 5.749 1.00 0.00 N ATOM 0 H HIS A 42 11.758 6.628 5.179 1.00 0.00 H new ATOM 0 HA HIS A 42 12.362 4.438 3.287 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.105 4.630 6.001 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.455 3.429 4.903 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.288 3.941 4.642 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.622 0.395 6.872 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.374 1.824 5.703 1.00 0.00 H new ATOM 593 N THR A 43 10.179 4.472 2.072 1.00 0.00 N ATOM 594 CA THR A 43 9.000 4.640 1.232 1.00 0.00 C ATOM 595 C THR A 43 7.780 3.975 1.858 1.00 0.00 C ATOM 596 O THR A 43 7.861 2.854 2.362 1.00 0.00 O ATOM 597 CB THR A 43 9.224 4.055 -0.175 1.00 0.00 C ATOM 598 OG1 THR A 43 10.446 4.559 -0.726 1.00 0.00 O ATOM 599 CG2 THR A 43 8.065 4.401 -1.096 1.00 0.00 C ATOM 0 H THR A 43 10.825 3.750 1.753 1.00 0.00 H new ATOM 0 HA THR A 43 8.823 5.712 1.147 1.00 0.00 H new ATOM 0 HB THR A 43 9.286 2.970 -0.088 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.582 4.181 -1.620 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.246 3.977 -2.084 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.141 3.990 -0.689 1.00 0.00 H new ATOM 0 HG23 THR A 43 7.976 5.484 -1.177 1.00 0.00 H new ATOM 607 N VAL A 44 6.648 4.672 1.823 1.00 0.00 N ATOM 608 CA VAL A 44 5.410 4.147 2.386 1.00 0.00 C ATOM 609 C VAL A 44 4.194 4.714 1.661 1.00 0.00 C ATOM 610 O VAL A 44 4.110 5.916 1.413 1.00 0.00 O ATOM 611 CB VAL A 44 5.294 4.470 3.888 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.021 3.871 4.467 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.519 3.965 4.636 1.00 0.00 C ATOM 0 H VAL A 44 6.563 5.601 1.411 1.00 0.00 H new ATOM 0 HA VAL A 44 5.437 3.065 2.256 1.00 0.00 H new ATOM 0 HB VAL A 44 5.244 5.552 4.007 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.957 4.110 5.529 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.156 4.285 3.949 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.037 2.789 4.339 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.421 4.201 5.696 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.602 2.885 4.511 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.412 4.446 4.238 1.00 0.00 H new ATOM 623 N VAL A 45 3.252 3.838 1.324 1.00 0.00 N ATOM 624 CA VAL A 45 2.039 4.251 0.629 1.00 0.00 C ATOM 625 C VAL A 45 0.808 3.574 1.222 1.00 0.00 C ATOM 626 O VAL A 45 0.869 2.453 1.728 1.00 0.00 O ATOM 627 CB VAL A 45 2.115 3.925 -0.875 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.359 4.545 -1.493 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.094 2.420 -1.096 1.00 0.00 C ATOM 0 H VAL A 45 3.306 2.839 1.521 1.00 0.00 H new ATOM 0 HA VAL A 45 1.954 5.330 0.756 1.00 0.00 H new ATOM 0 HB VAL A 45 1.241 4.353 -1.366 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.396 4.304 -2.555 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.327 5.627 -1.367 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.247 4.148 -1.000 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.148 2.208 -2.164 1.00 0.00 H new ATOM 0 HG22 VAL A 45 2.947 1.966 -0.592 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.171 2.006 -0.691 1.00 0.00 H new ATOM 639 N PRO A 46 -0.338 4.268 1.159 1.00 0.00 N ATOM 640 CA PRO A 46 -1.606 3.754 1.684 1.00 0.00 C ATOM 641 C PRO A 46 -2.148 2.595 0.855 1.00 0.00 C ATOM 642 O PRO A 46 -2.126 2.634 -0.376 1.00 0.00 O ATOM 643 CB PRO A 46 -2.543 4.960 1.595 1.00 0.00 C ATOM 644 CG PRO A 46 -1.973 5.802 0.505 1.00 0.00 C ATOM 645 CD PRO A 46 -0.483 5.610 0.570 1.00 0.00 C ATOM 0 HA PRO A 46 -1.498 3.356 2.693 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.563 4.653 1.366 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.579 5.504 2.539 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.363 5.499 -0.467 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.238 6.850 0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -0.027 5.667 -0.418 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.006 6.373 1.185 1.00 0.00 H new ATOM 653 N LEU A 47 -2.637 1.564 1.537 1.00 0.00 N ATOM 654 CA LEU A 47 -3.187 0.393 0.863 1.00 0.00 C ATOM 655 C LEU A 47 -4.580 0.684 0.314 1.00 0.00 C ATOM 656 O LEU A 47 -5.507 0.975 1.069 1.00 0.00 O ATOM 657 CB LEU A 47 -3.244 -0.794 1.826 1.00 0.00 C ATOM 658 CG LEU A 47 -2.015 -1.704 1.844 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.794 -0.942 2.337 1.00 0.00 C ATOM 660 CD2 LEU A 47 -2.269 -2.927 2.712 1.00 0.00 C ATOM 0 H LEU A 47 -2.664 1.516 2.556 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.532 0.145 0.028 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.402 -0.411 2.834 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -4.115 -1.399 1.574 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.821 -2.041 0.826 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.071 -1.605 2.343 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.600 -0.098 1.675 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.977 -0.575 3.347 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.384 -3.563 2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.489 -2.610 3.731 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.116 -3.486 2.315 1.00 0.00 H new