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 11 CYS SG : rot 140:sc= -1.01 USER MOD Set 1.2: A 14 HIS : no HE2:sc= -1.3 X(o=-3.4,f=-3.1) USER MOD Set 1.3: A 30 CYS SG : rot -44:sc= -0.397 USER MOD Set 1.4: A 33 CYS SG : rot 180:sc= -0.677 USER MOD Set 2.1: A 22 CYS SG : rot -142:sc= -0.9 USER MOD Set 2.2: A 39 HIS : no HE2:sc= 0.0877 K(o=-3.5,f=-6.3) USER MOD Set 2.3: A 42 HIS : no HD1:sc= -2.65 K(o=-3.5,f=-4.7) USER MOD Single : A 9 SER OG : rot 33:sc= 0.0581 USER MOD Single : A 13 GLN : amide:sc= -0.566 K(o=-0.57,f=-2.9!) USER MOD Single : A 15 HIS : no HD1:sc= -0.16 X(o=-0.16,f=-0.045) 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= -0.0978 X(o=-0.098,f=-0.16) USER MOD Single : A 36 SER OG : rot -47:sc= 1.15 USER MOD Single : A 37 HIS : no HD1:sc= -0.113 X(o=-0.11,f=0.018) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -4.744 -6.826 -3.441 1.00 0.00 N ATOM 82 CA SER A 9 -3.357 -6.805 -2.989 1.00 0.00 C ATOM 83 C SER A 9 -3.060 -5.530 -2.205 1.00 0.00 C ATOM 84 O SER A 9 -3.691 -4.494 -2.420 1.00 0.00 O ATOM 85 CB SER A 9 -2.408 -6.914 -4.184 1.00 0.00 C ATOM 86 OG SER A 9 -2.626 -8.118 -4.900 1.00 0.00 O ATOM 0 HA SER A 9 -3.202 -7.660 -2.331 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.554 -6.061 -4.847 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.375 -6.875 -3.837 1.00 0.00 H new ATOM 0 HG SER A 9 -3.575 -8.359 -4.854 1.00 0.00 H new ATOM 92 N LEU A 10 -2.097 -5.615 -1.294 1.00 0.00 N ATOM 93 CA LEU A 10 -1.715 -4.469 -0.476 1.00 0.00 C ATOM 94 C LEU A 10 -0.218 -4.486 -0.181 1.00 0.00 C ATOM 95 O LEU A 10 0.412 -5.543 -0.172 1.00 0.00 O ATOM 96 CB LEU A 10 -2.505 -4.466 0.833 1.00 0.00 C ATOM 97 CG LEU A 10 -4.026 -4.538 0.700 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.642 -5.164 1.941 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.606 -3.153 0.455 1.00 0.00 C ATOM 0 H LEU A 10 -1.567 -6.465 -1.103 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.946 -3.562 -1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.173 -5.311 1.436 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.251 -3.561 1.385 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.267 -5.168 -0.156 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.725 -5.207 1.828 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.251 -6.173 2.072 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.392 -4.562 2.815 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.690 -3.223 0.363 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.355 -2.500 1.291 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.190 -2.742 -0.465 1.00 0.00 H new ATOM 111 N CYS A 11 0.345 -3.307 0.062 1.00 0.00 N ATOM 112 CA CYS A 11 1.766 -3.185 0.360 1.00 0.00 C ATOM 113 C CYS A 11 2.115 -3.910 1.657 1.00 0.00 C ATOM 114 O CYS A 11 1.433 -3.779 2.674 1.00 0.00 O ATOM 115 CB CYS A 11 2.162 -1.710 0.466 1.00 0.00 C ATOM 116 SG CYS A 11 3.914 -1.382 0.090 1.00 0.00 S ATOM 0 H CYS A 11 -0.162 -2.422 0.058 1.00 0.00 H new ATOM 0 HA CYS A 11 2.323 -3.647 -0.455 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.540 -1.128 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.946 -1.358 1.475 1.00 0.00 H new ATOM 0 HG CYS A 11 4.011 -0.286 -0.603 1.00 0.00 H new ATOM 121 N PRO A 12 3.202 -4.696 1.621 1.00 0.00 N ATOM 122 CA PRO A 12 3.666 -5.457 2.785 1.00 0.00 C ATOM 123 C PRO A 12 4.231 -4.558 3.879 1.00 0.00 C ATOM 124 O PRO A 12 4.643 -5.035 4.935 1.00 0.00 O ATOM 125 CB PRO A 12 4.766 -6.352 2.207 1.00 0.00 C ATOM 126 CG PRO A 12 5.256 -5.621 1.004 1.00 0.00 C ATOM 127 CD PRO A 12 4.061 -4.900 0.443 1.00 0.00 C ATOM 0 HA PRO A 12 2.855 -6.008 3.262 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.568 -6.510 2.928 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.378 -7.335 1.942 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.047 -4.919 1.269 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.675 -6.311 0.272 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.343 -3.953 -0.018 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.559 -5.490 -0.323 1.00 0.00 H new ATOM 135 N GLN A 13 4.247 -3.255 3.618 1.00 0.00 N ATOM 136 CA GLN A 13 4.762 -2.289 4.581 1.00 0.00 C ATOM 137 C GLN A 13 3.694 -1.264 4.948 1.00 0.00 C ATOM 138 O GLN A 13 3.606 -0.827 6.096 1.00 0.00 O ATOM 139 CB GLN A 13 5.994 -1.580 4.016 1.00 0.00 C ATOM 140 CG GLN A 13 7.106 -2.531 3.602 1.00 0.00 C ATOM 141 CD GLN A 13 7.800 -3.169 4.789 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.158 -3.781 5.643 1.00 0.00 O ATOM 143 NE2 GLN A 13 9.119 -3.030 4.848 1.00 0.00 N ATOM 0 H GLN A 13 3.909 -2.844 2.748 1.00 0.00 H new ATOM 0 HA GLN A 13 5.046 -2.830 5.484 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.696 -0.984 3.153 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.379 -0.887 4.764 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.692 -3.313 2.965 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.840 -1.989 3.006 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.611 -2.514 4.118 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.641 -3.439 5.623 1.00 0.00 H new ATOM 152 N HIS A 14 2.884 -0.883 3.965 1.00 0.00 N ATOM 153 CA HIS A 14 1.821 0.092 4.185 1.00 0.00 C ATOM 154 C HIS A 14 0.458 -0.591 4.226 1.00 0.00 C ATOM 155 O HIS A 14 -0.470 -0.111 4.879 1.00 0.00 O ATOM 156 CB HIS A 14 1.840 1.154 3.086 1.00 0.00 C ATOM 157 CG HIS A 14 3.144 1.883 2.978 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.142 1.514 2.101 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.611 2.965 3.644 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.166 2.337 2.232 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.870 3.227 3.162 1.00 0.00 N ATOM 0 H HIS A 14 2.943 -1.234 3.009 1.00 0.00 H new ATOM 0 HA HIS A 14 1.995 0.573 5.147 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.619 0.679 2.130 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.045 1.875 3.276 1.00 0.00 H new ATOM 0 HD1 HIS A 14 4.096 0.728 1.452 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.091 3.519 4.411 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.089 2.290 1.673 1.00 0.00 H new ATOM 169 N HIS A 15 0.342 -1.714 3.524 1.00 0.00 N ATOM 170 CA HIS A 15 -0.909 -2.463 3.480 1.00 0.00 C ATOM 171 C HIS A 15 -1.995 -1.665 2.766 1.00 0.00 C ATOM 172 O HIS A 15 -3.183 -1.836 3.038 1.00 0.00 O ATOM 173 CB HIS A 15 -1.366 -2.816 4.896 1.00 0.00 C ATOM 174 CG HIS A 15 -2.155 -4.087 4.972 1.00 0.00 C ATOM 175 ND1 HIS A 15 -3.451 -4.142 5.439 1.00 0.00 N ATOM 176 CD2 HIS A 15 -1.824 -5.355 4.634 1.00 0.00 C ATOM 177 CE1 HIS A 15 -3.883 -5.390 5.387 1.00 0.00 C ATOM 178 NE2 HIS A 15 -2.914 -6.146 4.902 1.00 0.00 N ATOM 0 H HIS A 15 1.099 -2.125 2.978 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.734 -3.383 2.923 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.491 -2.902 5.540 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.971 -1.998 5.288 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.878 -5.684 4.229 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.861 -5.733 5.689 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.967 -7.153 4.751 1.00 0.00 H new ATOM 186 N GLU A 16 -1.578 -0.794 1.852 1.00 0.00 N ATOM 187 CA GLU A 16 -2.517 0.030 1.100 1.00 0.00 C ATOM 188 C GLU A 16 -2.750 -0.544 -0.294 1.00 0.00 C ATOM 189 O GLU A 16 -1.952 -1.338 -0.791 1.00 0.00 O ATOM 190 CB GLU A 16 -1.996 1.465 0.992 1.00 0.00 C ATOM 191 CG GLU A 16 -2.450 2.364 2.131 1.00 0.00 C ATOM 192 CD GLU A 16 -2.170 1.764 3.495 1.00 0.00 C ATOM 193 OE1 GLU A 16 -2.915 0.850 3.906 1.00 0.00 O ATOM 194 OE2 GLU A 16 -1.205 2.209 4.151 1.00 0.00 O ATOM 0 H GLU A 16 -0.598 -0.641 1.615 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.467 0.034 1.635 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.906 1.446 0.967 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.329 1.894 0.047 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.946 3.327 2.052 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.519 2.555 2.035 1.00 0.00 H new ATOM 201 N ALA A 17 -3.849 -0.136 -0.920 1.00 0.00 N ATOM 202 CA ALA A 17 -4.187 -0.607 -2.257 1.00 0.00 C ATOM 203 C ALA A 17 -3.013 -0.432 -3.214 1.00 0.00 C ATOM 204 O ALA A 17 -2.549 0.685 -3.445 1.00 0.00 O ATOM 205 CB ALA A 17 -5.412 0.126 -2.782 1.00 0.00 C ATOM 0 H ALA A 17 -4.521 0.520 -0.522 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.414 -1.671 -2.193 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.652 -0.236 -3.781 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.257 -0.055 -2.117 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.206 1.196 -2.824 1.00 0.00 H new ATOM 211 N LEU A 18 -2.536 -1.542 -3.767 1.00 0.00 N ATOM 212 CA LEU A 18 -1.415 -1.511 -4.700 1.00 0.00 C ATOM 213 C LEU A 18 -1.895 -1.232 -6.120 1.00 0.00 C ATOM 214 O LEU A 18 -2.377 -2.130 -6.811 1.00 0.00 O ATOM 215 CB LEU A 18 -0.654 -2.837 -4.658 1.00 0.00 C ATOM 216 CG LEU A 18 0.068 -3.156 -3.348 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.553 -4.597 -3.343 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.231 -2.198 -3.133 1.00 0.00 C ATOM 0 H LEU A 18 -2.908 -2.474 -3.586 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.746 -0.705 -4.398 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.357 -3.643 -4.868 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.080 -2.837 -5.464 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.637 -3.029 -2.526 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.064 -4.806 -2.403 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.299 -5.268 -3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.242 -4.752 -4.173 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.733 -2.440 -2.196 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.937 -2.292 -3.958 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.857 -1.175 -3.091 1.00 0.00 H new ATOM 230 N SER A 19 -1.758 0.018 -6.551 1.00 0.00 N ATOM 231 CA SER A 19 -2.179 0.416 -7.889 1.00 0.00 C ATOM 232 C SER A 19 -1.027 1.063 -8.652 1.00 0.00 C ATOM 233 O SER A 19 -1.242 1.854 -9.571 1.00 0.00 O ATOM 234 CB SER A 19 -3.360 1.385 -7.808 1.00 0.00 C ATOM 235 OG SER A 19 -4.459 0.794 -7.137 1.00 0.00 O ATOM 0 H SER A 19 -1.359 0.773 -5.993 1.00 0.00 H new ATOM 0 HA SER A 19 -2.489 -0.480 -8.426 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.055 2.292 -7.285 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.660 1.682 -8.813 1.00 0.00 H new ATOM 0 HG SER A 19 -5.200 1.434 -7.097 1.00 0.00 H new ATOM 241 N LEU A 20 0.197 0.720 -8.265 1.00 0.00 N ATOM 242 CA LEU A 20 1.385 1.267 -8.911 1.00 0.00 C ATOM 243 C LEU A 20 2.478 0.209 -9.024 1.00 0.00 C ATOM 244 O LEU A 20 2.445 -0.810 -8.334 1.00 0.00 O ATOM 245 CB LEU A 20 1.906 2.474 -8.128 1.00 0.00 C ATOM 246 CG LEU A 20 0.951 3.663 -8.015 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.470 4.669 -7.000 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.760 4.323 -9.373 1.00 0.00 C ATOM 0 H LEU A 20 0.393 0.066 -7.507 1.00 0.00 H new ATOM 0 HA LEU A 20 1.108 1.586 -9.916 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.165 2.145 -7.122 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.827 2.817 -8.599 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.016 3.297 -7.671 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.778 5.508 -6.933 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.556 4.190 -6.024 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.449 5.031 -7.314 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.078 5.167 -9.274 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.722 4.676 -9.745 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.343 3.600 -10.074 1.00 0.00 H new ATOM 260 N PHE A 21 3.448 0.460 -9.897 1.00 0.00 N ATOM 261 CA PHE A 21 4.553 -0.470 -10.100 1.00 0.00 C ATOM 262 C PHE A 21 5.843 0.279 -10.418 1.00 0.00 C ATOM 263 O PHE A 21 5.951 0.945 -11.448 1.00 0.00 O ATOM 264 CB PHE A 21 4.225 -1.446 -11.232 1.00 0.00 C ATOM 265 CG PHE A 21 5.396 -2.285 -11.659 1.00 0.00 C ATOM 266 CD1 PHE A 21 5.818 -3.353 -10.884 1.00 0.00 C ATOM 267 CD2 PHE A 21 6.074 -2.004 -12.834 1.00 0.00 C ATOM 268 CE1 PHE A 21 6.895 -4.127 -11.274 1.00 0.00 C ATOM 269 CE2 PHE A 21 7.151 -2.775 -13.229 1.00 0.00 C ATOM 270 CZ PHE A 21 7.563 -3.836 -12.448 1.00 0.00 C ATOM 0 H PHE A 21 3.491 1.299 -10.475 1.00 0.00 H new ATOM 0 HA PHE A 21 4.697 -1.030 -9.176 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.416 -2.102 -10.912 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.859 -0.884 -12.091 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.300 -3.583 -9.965 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.758 -1.174 -13.448 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.214 -4.958 -10.662 1.00 0.00 H new ATOM 0 HE2 PHE A 21 7.670 -2.547 -14.148 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.406 -4.438 -12.754 1.00 0.00 H new ATOM 280 N CYS A 22 6.821 0.167 -9.524 1.00 0.00 N ATOM 281 CA CYS A 22 8.104 0.834 -9.707 1.00 0.00 C ATOM 282 C CYS A 22 8.959 0.098 -10.734 1.00 0.00 C ATOM 283 O CYS A 22 9.511 -0.965 -10.450 1.00 0.00 O ATOM 284 CB CYS A 22 8.851 0.922 -8.374 1.00 0.00 C ATOM 285 SG CYS A 22 10.197 2.149 -8.356 1.00 0.00 S ATOM 0 H CYS A 22 6.749 -0.380 -8.666 1.00 0.00 H new ATOM 0 HA CYS A 22 7.912 1.841 -10.076 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.139 1.168 -7.586 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.264 -0.058 -8.136 1.00 0.00 H new ATOM 0 HG CYS A 22 11.198 1.685 -7.668 1.00 0.00 H new ATOM 290 N TYR A 23 9.063 0.670 -11.928 1.00 0.00 N ATOM 291 CA TYR A 23 9.849 0.067 -12.998 1.00 0.00 C ATOM 292 C TYR A 23 11.322 -0.018 -12.612 1.00 0.00 C ATOM 293 O TYR A 23 11.991 -1.012 -12.892 1.00 0.00 O ATOM 294 CB TYR A 23 9.695 0.874 -14.289 1.00 0.00 C ATOM 295 CG TYR A 23 9.806 0.037 -15.543 1.00 0.00 C ATOM 296 CD1 TYR A 23 8.710 -0.662 -16.035 1.00 0.00 C ATOM 297 CD2 TYR A 23 11.006 -0.055 -16.237 1.00 0.00 C ATOM 298 CE1 TYR A 23 8.807 -1.428 -17.180 1.00 0.00 C ATOM 299 CE2 TYR A 23 11.112 -0.818 -17.383 1.00 0.00 C ATOM 300 CZ TYR A 23 10.009 -1.503 -17.851 1.00 0.00 C ATOM 301 OH TYR A 23 10.111 -2.265 -18.992 1.00 0.00 O ATOM 0 H TYR A 23 8.613 1.550 -12.180 1.00 0.00 H new ATOM 0 HA TYR A 23 9.476 -0.944 -13.162 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.727 1.375 -14.281 1.00 0.00 H new ATOM 0 HB3 TYR A 23 10.457 1.653 -14.314 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.766 -0.605 -15.513 1.00 0.00 H new ATOM 0 HD2 TYR A 23 11.871 0.480 -15.874 1.00 0.00 H new ATOM 0 HE1 TYR A 23 7.946 -1.966 -17.548 1.00 0.00 H new ATOM 0 HE2 TYR A 23 12.053 -0.878 -17.910 1.00 0.00 H new ATOM 0 HH TYR A 23 11.025 -2.209 -19.342 1.00 0.00 H new ATOM 311 N GLU A 24 11.819 1.031 -11.965 1.00 0.00 N ATOM 312 CA GLU A 24 13.213 1.075 -11.539 1.00 0.00 C ATOM 313 C GLU A 24 13.556 -0.133 -10.672 1.00 0.00 C ATOM 314 O GLU A 24 14.429 -0.930 -11.016 1.00 0.00 O ATOM 315 CB GLU A 24 13.493 2.366 -10.767 1.00 0.00 C ATOM 316 CG GLU A 24 14.963 2.752 -10.738 1.00 0.00 C ATOM 317 CD GLU A 24 15.765 1.921 -9.756 1.00 0.00 C ATOM 318 OE1 GLU A 24 15.471 1.989 -8.544 1.00 0.00 O ATOM 319 OE2 GLU A 24 16.686 1.203 -10.198 1.00 0.00 O ATOM 0 H GLU A 24 11.278 1.861 -11.724 1.00 0.00 H new ATOM 0 HA GLU A 24 13.839 1.050 -12.431 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.922 3.179 -11.215 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.136 2.252 -9.744 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.385 2.636 -11.736 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.053 3.806 -10.475 1.00 0.00 H new ATOM 326 N ASP A 25 12.862 -0.262 -9.547 1.00 0.00 N ATOM 327 CA ASP A 25 13.091 -1.372 -8.630 1.00 0.00 C ATOM 328 C ASP A 25 12.344 -2.620 -9.090 1.00 0.00 C ATOM 329 O ASP A 25 12.260 -3.608 -8.361 1.00 0.00 O ATOM 330 CB ASP A 25 12.652 -0.993 -7.215 1.00 0.00 C ATOM 331 CG ASP A 25 13.495 0.122 -6.627 1.00 0.00 C ATOM 332 OD1 ASP A 25 14.666 -0.139 -6.282 1.00 0.00 O ATOM 333 OD2 ASP A 25 12.982 1.255 -6.511 1.00 0.00 O ATOM 0 H ASP A 25 12.136 0.389 -9.248 1.00 0.00 H new ATOM 0 HA ASP A 25 14.159 -1.591 -8.624 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.607 -0.684 -7.232 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.714 -1.870 -6.571 1.00 0.00 H new ATOM 338 N GLN A 26 11.804 -2.566 -10.303 1.00 0.00 N ATOM 339 CA GLN A 26 11.062 -3.692 -10.860 1.00 0.00 C ATOM 340 C GLN A 26 10.236 -4.385 -9.781 1.00 0.00 C ATOM 341 O GLN A 26 10.277 -5.607 -9.645 1.00 0.00 O ATOM 342 CB GLN A 26 12.022 -4.693 -11.506 1.00 0.00 C ATOM 343 CG GLN A 26 12.380 -4.351 -12.943 1.00 0.00 C ATOM 344 CD GLN A 26 11.216 -4.543 -13.896 1.00 0.00 C ATOM 345 OE1 GLN A 26 10.593 -5.605 -13.928 1.00 0.00 O ATOM 346 NE2 GLN A 26 10.915 -3.514 -14.678 1.00 0.00 N ATOM 0 H GLN A 26 11.866 -1.755 -10.919 1.00 0.00 H new ATOM 0 HA GLN A 26 10.383 -3.308 -11.621 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.936 -4.741 -10.914 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.572 -5.685 -11.479 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.718 -3.316 -12.993 1.00 0.00 H new ATOM 0 HG3 GLN A 26 13.214 -4.975 -13.264 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.458 -2.652 -14.619 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.141 -3.585 -15.338 1.00 0.00 H new ATOM 355 N GLU A 27 9.486 -3.596 -9.018 1.00 0.00 N ATOM 356 CA GLU A 27 8.651 -4.135 -7.951 1.00 0.00 C ATOM 357 C GLU A 27 7.379 -3.309 -7.786 1.00 0.00 C ATOM 358 O GLU A 27 7.349 -2.123 -8.111 1.00 0.00 O ATOM 359 CB GLU A 27 9.427 -4.165 -6.632 1.00 0.00 C ATOM 360 CG GLU A 27 9.754 -2.785 -6.087 1.00 0.00 C ATOM 361 CD GLU A 27 10.676 -2.837 -4.884 1.00 0.00 C ATOM 362 OE1 GLU A 27 10.629 -3.841 -4.143 1.00 0.00 O ATOM 363 OE2 GLU A 27 11.445 -1.873 -4.685 1.00 0.00 O ATOM 0 H GLU A 27 9.440 -2.582 -9.119 1.00 0.00 H new ATOM 0 HA GLU A 27 8.370 -5.153 -8.223 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.845 -4.711 -5.890 1.00 0.00 H new ATOM 0 HB3 GLU A 27 10.355 -4.718 -6.779 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.220 -2.189 -6.872 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.829 -2.279 -5.810 1.00 0.00 H new ATOM 370 N ALA A 28 6.328 -3.947 -7.281 1.00 0.00 N ATOM 371 CA ALA A 28 5.053 -3.273 -7.072 1.00 0.00 C ATOM 372 C ALA A 28 5.096 -2.390 -5.829 1.00 0.00 C ATOM 373 O ALA A 28 5.740 -2.730 -4.836 1.00 0.00 O ATOM 374 CB ALA A 28 3.929 -4.292 -6.959 1.00 0.00 C ATOM 0 H ALA A 28 6.335 -4.930 -7.009 1.00 0.00 H new ATOM 0 HA ALA A 28 4.863 -2.633 -7.934 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.983 -3.774 -6.803 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.875 -4.878 -7.877 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.123 -4.955 -6.116 1.00 0.00 H new ATOM 380 N VAL A 29 4.407 -1.255 -5.890 1.00 0.00 N ATOM 381 CA VAL A 29 4.367 -0.324 -4.769 1.00 0.00 C ATOM 382 C VAL A 29 2.969 0.258 -4.589 1.00 0.00 C ATOM 383 O VAL A 29 2.074 0.016 -5.399 1.00 0.00 O ATOM 384 CB VAL A 29 5.370 0.829 -4.961 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.797 0.304 -4.938 1.00 0.00 C ATOM 386 CG2 VAL A 29 5.087 1.571 -6.258 1.00 0.00 C ATOM 0 H VAL A 29 3.869 -0.958 -6.704 1.00 0.00 H new ATOM 0 HA VAL A 29 4.641 -0.889 -3.878 1.00 0.00 H new ATOM 0 HB VAL A 29 5.253 1.531 -4.135 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.492 1.133 -5.075 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.992 -0.178 -3.980 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.932 -0.419 -5.742 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.805 2.382 -6.377 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.175 0.882 -7.098 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.078 1.981 -6.230 1.00 0.00 H new ATOM 396 N CYS A 30 2.788 1.028 -3.521 1.00 0.00 N ATOM 397 CA CYS A 30 1.499 1.646 -3.232 1.00 0.00 C ATOM 398 C CYS A 30 1.566 3.158 -3.424 1.00 0.00 C ATOM 399 O CYS A 30 2.639 3.720 -3.652 1.00 0.00 O ATOM 400 CB CYS A 30 1.064 1.321 -1.802 1.00 0.00 C ATOM 401 SG CYS A 30 2.156 2.010 -0.517 1.00 0.00 S ATOM 0 H CYS A 30 3.518 1.239 -2.841 1.00 0.00 H new ATOM 0 HA CYS A 30 0.765 1.241 -3.929 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.054 1.699 -1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.020 0.238 -1.684 1.00 0.00 H new ATOM 0 HG CYS A 30 3.397 1.825 -0.857 1.00 0.00 H new ATOM 406 N LEU A 31 0.414 3.812 -3.330 1.00 0.00 N ATOM 407 CA LEU A 31 0.340 5.260 -3.493 1.00 0.00 C ATOM 408 C LEU A 31 1.277 5.966 -2.518 1.00 0.00 C ATOM 409 O LEU A 31 1.875 6.990 -2.849 1.00 0.00 O ATOM 410 CB LEU A 31 -1.095 5.744 -3.280 1.00 0.00 C ATOM 411 CG LEU A 31 -1.534 5.925 -1.827 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.787 6.784 -1.750 1.00 0.00 C ATOM 413 CD2 LEU A 31 -1.771 4.574 -1.169 1.00 0.00 C ATOM 0 H LEU A 31 -0.482 3.363 -3.142 1.00 0.00 H new ATOM 0 HA LEU A 31 0.652 5.503 -4.509 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.216 6.696 -3.796 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.771 5.034 -3.757 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.735 6.435 -1.288 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.084 6.902 -0.708 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.584 7.764 -2.182 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.593 6.303 -2.305 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.083 4.723 -0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.551 4.038 -1.710 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.849 3.992 -1.190 1.00 0.00 H new ATOM 425 N ILE A 32 1.401 5.410 -1.318 1.00 0.00 N ATOM 426 CA ILE A 32 2.268 5.985 -0.297 1.00 0.00 C ATOM 427 C ILE A 32 3.736 5.870 -0.693 1.00 0.00 C ATOM 428 O ILE A 32 4.511 6.812 -0.527 1.00 0.00 O ATOM 429 CB ILE A 32 2.061 5.301 1.068 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.615 5.477 1.536 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.029 5.867 2.096 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.237 4.564 2.682 1.00 0.00 C ATOM 0 H ILE A 32 0.913 4.563 -1.029 1.00 0.00 H new ATOM 0 HA ILE A 32 1.999 7.038 -0.211 1.00 0.00 H new ATOM 0 HB ILE A 32 2.261 4.235 0.958 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.464 6.512 1.841 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.055 5.291 0.697 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.871 5.374 3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.053 5.695 1.765 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.858 6.938 2.206 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.801 4.743 2.962 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.356 3.525 2.374 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.883 4.766 3.536 1.00 0.00 H new ATOM 444 N CYS A 33 4.111 4.709 -1.219 1.00 0.00 N ATOM 445 CA CYS A 33 5.486 4.469 -1.642 1.00 0.00 C ATOM 446 C CYS A 33 5.909 5.470 -2.713 1.00 0.00 C ATOM 447 O CYS A 33 6.983 6.065 -2.632 1.00 0.00 O ATOM 448 CB CYS A 33 5.637 3.042 -2.174 1.00 0.00 C ATOM 449 SG CYS A 33 6.017 1.807 -0.891 1.00 0.00 S ATOM 0 H CYS A 33 3.482 3.919 -1.363 1.00 0.00 H new ATOM 0 HA CYS A 33 6.133 4.597 -0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.715 2.754 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.428 3.027 -2.924 1.00 0.00 H new ATOM 0 HG CYS A 33 6.124 0.632 -1.437 1.00 0.00 H new ATOM 454 N ALA A 34 5.055 5.651 -3.716 1.00 0.00 N ATOM 455 CA ALA A 34 5.338 6.581 -4.801 1.00 0.00 C ATOM 456 C ALA A 34 5.638 7.977 -4.264 1.00 0.00 C ATOM 457 O ALA A 34 6.703 8.537 -4.527 1.00 0.00 O ATOM 458 CB ALA A 34 4.170 6.628 -5.775 1.00 0.00 C ATOM 0 H ALA A 34 4.162 5.165 -3.799 1.00 0.00 H new ATOM 0 HA ALA A 34 6.223 6.225 -5.329 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.396 7.327 -6.580 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.004 5.635 -6.192 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.272 6.956 -5.251 1.00 0.00 H new ATOM 464 N ILE A 35 4.694 8.532 -3.513 1.00 0.00 N ATOM 465 CA ILE A 35 4.859 9.862 -2.939 1.00 0.00 C ATOM 466 C ILE A 35 6.070 9.916 -2.014 1.00 0.00 C ATOM 467 O ILE A 35 6.662 10.975 -1.811 1.00 0.00 O ATOM 468 CB ILE A 35 3.607 10.295 -2.153 1.00 0.00 C ATOM 469 CG1 ILE A 35 3.293 9.280 -1.052 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.420 10.450 -3.092 1.00 0.00 C ATOM 471 CD1 ILE A 35 2.234 9.751 -0.080 1.00 0.00 C ATOM 0 H ILE A 35 3.807 8.082 -3.287 1.00 0.00 H new ATOM 0 HA ILE A 35 5.011 10.548 -3.772 1.00 0.00 H new ATOM 0 HB ILE A 35 3.805 11.260 -1.686 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.964 8.348 -1.511 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.207 9.059 -0.501 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.543 10.756 -2.522 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.647 11.206 -3.843 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.219 9.499 -3.584 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.063 8.981 0.673 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.569 10.667 0.407 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.306 9.945 -0.618 1.00 0.00 H new ATOM 483 N SER A 36 6.433 8.765 -1.457 1.00 0.00 N ATOM 484 CA SER A 36 7.573 8.680 -0.551 1.00 0.00 C ATOM 485 C SER A 36 8.877 8.967 -1.290 1.00 0.00 C ATOM 486 O SER A 36 9.116 8.442 -2.378 1.00 0.00 O ATOM 487 CB SER A 36 7.635 7.296 0.097 1.00 0.00 C ATOM 488 OG SER A 36 8.431 6.409 -0.670 1.00 0.00 O ATOM 0 H SER A 36 5.954 7.879 -1.617 1.00 0.00 H new ATOM 0 HA SER A 36 7.443 9.432 0.227 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.045 7.380 1.103 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.628 6.892 0.196 1.00 0.00 H new ATOM 0 HG SER A 36 8.180 6.478 -1.615 1.00 0.00 H new ATOM 494 N HIS A 37 9.717 9.806 -0.692 1.00 0.00 N ATOM 495 CA HIS A 37 10.997 10.163 -1.292 1.00 0.00 C ATOM 496 C HIS A 37 11.769 8.915 -1.710 1.00 0.00 C ATOM 497 O HIS A 37 12.605 8.962 -2.613 1.00 0.00 O ATOM 498 CB HIS A 37 11.831 10.988 -0.311 1.00 0.00 C ATOM 499 CG HIS A 37 12.746 11.967 -0.980 1.00 0.00 C ATOM 500 ND1 HIS A 37 13.126 13.160 -0.401 1.00 0.00 N ATOM 501 CD2 HIS A 37 13.360 11.925 -2.186 1.00 0.00 C ATOM 502 CE1 HIS A 37 13.932 13.809 -1.222 1.00 0.00 C ATOM 503 NE2 HIS A 37 14.091 13.081 -2.312 1.00 0.00 N ATOM 0 H HIS A 37 9.534 10.251 0.207 1.00 0.00 H new ATOM 0 HA HIS A 37 10.799 10.761 -2.182 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.161 11.528 0.358 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.423 10.313 0.307 1.00 0.00 H new ATOM 0 HD2 HIS A 37 13.288 11.130 -2.914 1.00 0.00 H new ATOM 0 HE1 HIS A 37 14.384 14.772 -1.034 1.00 0.00 H new ATOM 0 HE2 HIS A 37 14.664 13.336 -3.117 1.00 0.00 H new ATOM 511 N THR A 38 11.483 7.799 -1.046 1.00 0.00 N ATOM 512 CA THR A 38 12.151 6.539 -1.347 1.00 0.00 C ATOM 513 C THR A 38 11.952 6.145 -2.806 1.00 0.00 C ATOM 514 O THR A 38 12.844 5.573 -3.433 1.00 0.00 O ATOM 515 CB THR A 38 11.637 5.401 -0.445 1.00 0.00 C ATOM 516 OG1 THR A 38 11.730 5.786 0.931 1.00 0.00 O ATOM 517 CG2 THR A 38 12.434 4.126 -0.675 1.00 0.00 C ATOM 0 H THR A 38 10.793 7.742 -0.297 1.00 0.00 H new ATOM 0 HA THR A 38 13.213 6.692 -1.157 1.00 0.00 H new ATOM 0 HB THR A 38 10.594 5.210 -0.698 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.400 5.058 1.497 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.053 3.337 -0.027 1.00 0.00 H new ATOM 0 HG22 THR A 38 12.337 3.819 -1.716 1.00 0.00 H new ATOM 0 HG23 THR A 38 13.484 4.307 -0.447 1.00 0.00 H new ATOM 525 N HIS A 39 10.776 6.456 -3.342 1.00 0.00 N ATOM 526 CA HIS A 39 10.459 6.136 -4.730 1.00 0.00 C ATOM 527 C HIS A 39 9.968 7.373 -5.475 1.00 0.00 C ATOM 528 O HIS A 39 8.792 7.472 -5.825 1.00 0.00 O ATOM 529 CB HIS A 39 9.401 5.034 -4.792 1.00 0.00 C ATOM 530 CG HIS A 39 9.841 3.745 -4.170 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.292 2.669 -4.906 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.900 3.362 -2.873 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.606 1.680 -4.089 1.00 0.00 C ATOM 534 NE2 HIS A 39 10.378 2.075 -2.849 1.00 0.00 N ATOM 0 H HIS A 39 10.027 6.929 -2.837 1.00 0.00 H new ATOM 0 HA HIS A 39 11.370 5.782 -5.213 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.498 5.380 -4.290 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.137 4.853 -5.834 1.00 0.00 H new ATOM 0 HD1 HIS A 39 10.371 2.641 -5.923 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.623 3.958 -2.016 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.985 0.713 -4.384 1.00 0.00 H new ATOM 542 N ARG A 40 10.875 8.315 -5.712 1.00 0.00 N ATOM 543 CA ARG A 40 10.533 9.546 -6.414 1.00 0.00 C ATOM 544 C ARG A 40 11.258 9.628 -7.754 1.00 0.00 C ATOM 545 O ARG A 40 10.649 9.916 -8.784 1.00 0.00 O ATOM 546 CB ARG A 40 10.886 10.762 -5.555 1.00 0.00 C ATOM 547 CG ARG A 40 9.734 11.255 -4.694 1.00 0.00 C ATOM 548 CD ARG A 40 8.769 12.115 -5.495 1.00 0.00 C ATOM 549 NE ARG A 40 9.445 13.230 -6.153 1.00 0.00 N ATOM 550 CZ ARG A 40 9.664 14.403 -5.570 1.00 0.00 C ATOM 551 NH1 ARG A 40 9.261 14.614 -4.325 1.00 0.00 N ATOM 552 NH2 ARG A 40 10.286 15.369 -6.234 1.00 0.00 N ATOM 0 H ARG A 40 11.852 8.249 -5.428 1.00 0.00 H new ATOM 0 HA ARG A 40 9.459 9.541 -6.602 1.00 0.00 H new ATOM 0 HB2 ARG A 40 11.728 10.509 -4.910 1.00 0.00 H new ATOM 0 HB3 ARG A 40 11.215 11.572 -6.205 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.201 10.402 -4.274 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.125 11.830 -3.855 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.272 11.499 -6.245 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.993 12.501 -4.834 1.00 0.00 H new ATOM 0 HE ARG A 40 9.766 13.101 -7.112 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.781 13.874 -3.812 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.431 15.516 -3.880 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.596 15.211 -7.193 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.454 16.270 -5.786 1.00 0.00 H new ATOM 566 N ALA A 41 12.562 9.374 -7.731 1.00 0.00 N ATOM 567 CA ALA A 41 13.370 9.417 -8.944 1.00 0.00 C ATOM 568 C ALA A 41 13.045 8.244 -9.862 1.00 0.00 C ATOM 569 O ALA A 41 13.171 8.345 -11.083 1.00 0.00 O ATOM 570 CB ALA A 41 14.850 9.421 -8.592 1.00 0.00 C ATOM 0 H ALA A 41 13.082 9.136 -6.886 1.00 0.00 H new ATOM 0 HA ALA A 41 13.132 10.338 -9.477 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.442 9.453 -9.507 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.077 10.296 -7.982 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.094 8.517 -8.034 1.00 0.00 H new ATOM 576 N HIS A 42 12.627 7.131 -9.268 1.00 0.00 N ATOM 577 CA HIS A 42 12.284 5.938 -10.034 1.00 0.00 C ATOM 578 C HIS A 42 11.118 6.215 -10.978 1.00 0.00 C ATOM 579 O HIS A 42 10.410 7.212 -10.832 1.00 0.00 O ATOM 580 CB HIS A 42 11.931 4.786 -9.092 1.00 0.00 C ATOM 581 CG HIS A 42 12.988 4.503 -8.070 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.718 3.915 -6.852 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.322 4.728 -8.089 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.840 3.793 -6.166 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.829 4.279 -6.895 1.00 0.00 N ATOM 0 H HIS A 42 12.518 7.030 -8.259 1.00 0.00 H new ATOM 0 HA HIS A 42 13.152 5.657 -10.630 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.996 5.018 -8.581 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.757 3.886 -9.681 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.884 5.178 -8.894 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.933 3.368 -5.177 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.809 4.315 -6.616 1.00 0.00 H new ATOM 593 N THR A 43 10.925 5.327 -11.948 1.00 0.00 N ATOM 594 CA THR A 43 9.847 5.477 -12.918 1.00 0.00 C ATOM 595 C THR A 43 8.646 4.617 -12.542 1.00 0.00 C ATOM 596 O THR A 43 8.469 3.516 -13.065 1.00 0.00 O ATOM 597 CB THR A 43 10.311 5.098 -14.337 1.00 0.00 C ATOM 598 OG1 THR A 43 11.494 5.830 -14.677 1.00 0.00 O ATOM 599 CG2 THR A 43 9.220 5.384 -15.357 1.00 0.00 C ATOM 0 H THR A 43 11.501 4.496 -12.083 1.00 0.00 H new ATOM 0 HA THR A 43 9.556 6.527 -12.907 1.00 0.00 H new ATOM 0 HB THR A 43 10.529 4.030 -14.352 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.784 5.582 -15.580 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.571 5.108 -16.352 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.331 4.803 -15.112 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.975 6.446 -15.340 1.00 0.00 H new ATOM 607 N VAL A 44 7.822 5.125 -11.631 1.00 0.00 N ATOM 608 CA VAL A 44 6.635 4.404 -11.186 1.00 0.00 C ATOM 609 C VAL A 44 5.508 4.518 -12.206 1.00 0.00 C ATOM 610 O VAL A 44 5.126 5.618 -12.606 1.00 0.00 O ATOM 611 CB VAL A 44 6.137 4.928 -9.826 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.920 4.141 -9.364 1.00 0.00 C ATOM 613 CG2 VAL A 44 7.249 4.864 -8.791 1.00 0.00 C ATOM 0 H VAL A 44 7.955 6.033 -11.187 1.00 0.00 H new ATOM 0 HA VAL A 44 6.921 3.358 -11.081 1.00 0.00 H new ATOM 0 HB VAL A 44 5.842 5.971 -9.944 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.582 4.525 -8.402 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.120 4.244 -10.097 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.185 3.089 -9.262 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.879 5.238 -7.836 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.578 3.831 -8.673 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.088 5.477 -9.120 1.00 0.00 H new ATOM 623 N VAL A 45 4.978 3.372 -12.625 1.00 0.00 N ATOM 624 CA VAL A 45 3.893 3.342 -13.598 1.00 0.00 C ATOM 625 C VAL A 45 2.608 2.811 -12.972 1.00 0.00 C ATOM 626 O VAL A 45 2.624 1.915 -12.128 1.00 0.00 O ATOM 627 CB VAL A 45 4.255 2.472 -14.816 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.605 2.884 -15.384 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.253 0.999 -14.437 1.00 0.00 C ATOM 0 H VAL A 45 5.283 2.453 -12.305 1.00 0.00 H new ATOM 0 HA VAL A 45 3.736 4.369 -13.928 1.00 0.00 H new ATOM 0 HB VAL A 45 3.501 2.626 -15.588 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.844 2.258 -16.244 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.566 3.928 -15.695 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.374 2.761 -14.621 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.511 0.398 -15.309 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.985 0.825 -13.648 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.262 0.716 -14.082 1.00 0.00 H new ATOM 639 N PRO A 46 1.467 3.376 -13.394 1.00 0.00 N ATOM 640 CA PRO A 46 0.151 2.974 -12.889 1.00 0.00 C ATOM 641 C PRO A 46 -0.250 1.580 -13.359 1.00 0.00 C ATOM 642 O PRO A 46 -0.125 1.253 -14.540 1.00 0.00 O ATOM 643 CB PRO A 46 -0.791 4.028 -13.476 1.00 0.00 C ATOM 644 CG PRO A 46 -0.098 4.516 -14.701 1.00 0.00 C ATOM 645 CD PRO A 46 1.374 4.449 -14.398 1.00 0.00 C ATOM 0 HA PRO A 46 0.131 2.923 -11.800 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.764 3.599 -13.716 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -0.966 4.840 -12.770 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.348 3.898 -15.563 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.401 5.535 -14.941 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.958 4.217 -15.289 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.748 5.396 -14.010 1.00 0.00 H new ATOM 653 N LEU A 47 -0.732 0.763 -12.429 1.00 0.00 N ATOM 654 CA LEU A 47 -1.152 -0.597 -12.749 1.00 0.00 C ATOM 655 C LEU A 47 -2.652 -0.654 -13.017 1.00 0.00 C ATOM 656 O LEU A 47 -3.120 -1.471 -13.810 1.00 0.00 O ATOM 657 CB LEU A 47 -0.790 -1.546 -11.605 1.00 0.00 C ATOM 658 CG LEU A 47 0.647 -2.068 -11.594 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.944 -2.788 -10.288 1.00 0.00 C ATOM 660 CD2 LEU A 47 0.888 -2.989 -12.781 1.00 0.00 C ATOM 0 H LEU A 47 -0.842 1.018 -11.448 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.628 -0.910 -13.652 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.976 -1.033 -10.662 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.465 -2.401 -11.641 1.00 0.00 H new ATOM 0 HG LEU A 47 1.323 -1.217 -11.677 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.971 -3.152 -10.299 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.812 -2.098 -9.454 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.262 -3.630 -10.173 1.00 0.00 H new ATOM 0 HD21 LEU A 47 1.916 -3.351 -12.758 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.203 -3.836 -12.729 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.718 -2.441 -13.707 1.00 0.00 H new