USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=13 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 130:sc= -0.765 USER MOD Set 1.2: A 14 HIS : no HE2:sc= 0.504 K(o=1.2,f=-4.3!) USER MOD Set 1.3: A 30 CYS SG : rot -46:sc= 0.755 USER MOD Set 1.4: A 33 CYS SG : rot 180:sc= 0.687 USER MOD Set 2.1: A 22 CYS SG : rot -146:sc= -0.604 USER MOD Set 2.2: A 39 HIS : no HE2:sc= -1.5 K(o=-2.2,f=-3.9) USER MOD Set 2.3: A 42 HIS : no HE2:sc= -0.0684 K(o=-2.2,f=-3.2) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -2.67 K(o=-2.7,f=-4!) USER MOD Single : A 15 HIS : no HD1:sc=-0.00414 X(o=-0.0041,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= -0.0553 X(o=-0.055,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) 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 -4.342 -6.265 -3.988 1.00 0.00 N ATOM 82 CA SER A 9 -2.951 -6.239 -3.552 1.00 0.00 C ATOM 83 C SER A 9 -2.748 -5.210 -2.444 1.00 0.00 C ATOM 84 O SER A 9 -3.501 -4.241 -2.335 1.00 0.00 O ATOM 85 CB SER A 9 -2.030 -5.921 -4.732 1.00 0.00 C ATOM 86 OG SER A 9 -1.927 -7.028 -5.610 1.00 0.00 O ATOM 0 HA SER A 9 -2.701 -7.225 -3.160 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.414 -5.057 -5.274 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.040 -5.652 -4.363 1.00 0.00 H new ATOM 0 HG SER A 9 -1.335 -6.799 -6.357 1.00 0.00 H new ATOM 92 N LEU A 10 -1.727 -5.428 -1.623 1.00 0.00 N ATOM 93 CA LEU A 10 -1.423 -4.521 -0.521 1.00 0.00 C ATOM 94 C LEU A 10 0.073 -4.505 -0.225 1.00 0.00 C ATOM 95 O LEU A 10 0.741 -5.538 -0.294 1.00 0.00 O ATOM 96 CB LEU A 10 -2.199 -4.931 0.731 1.00 0.00 C ATOM 97 CG LEU A 10 -3.718 -4.767 0.664 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.384 -5.475 1.833 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.095 -3.292 0.647 1.00 0.00 C ATOM 0 H LEU A 10 -1.095 -6.225 -1.699 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.726 -3.516 -0.816 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.976 -5.976 0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.827 -4.346 1.572 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.073 -5.223 -0.260 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.465 -5.347 1.768 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.142 -6.537 1.801 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.024 -5.049 2.769 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.180 -3.194 0.599 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.727 -2.812 1.554 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.649 -2.812 -0.224 1.00 0.00 H new ATOM 111 N CYS A 11 0.593 -3.329 0.108 1.00 0.00 N ATOM 112 CA CYS A 11 2.009 -3.178 0.417 1.00 0.00 C ATOM 113 C CYS A 11 2.363 -3.904 1.712 1.00 0.00 C ATOM 114 O CYS A 11 1.665 -3.802 2.721 1.00 0.00 O ATOM 115 CB CYS A 11 2.373 -1.697 0.534 1.00 0.00 C ATOM 116 SG CYS A 11 4.115 -1.326 0.151 1.00 0.00 S ATOM 0 H CYS A 11 0.054 -2.465 0.171 1.00 0.00 H new ATOM 0 HA CYS A 11 2.582 -3.622 -0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.734 -1.123 -0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.155 -1.359 1.547 1.00 0.00 H new ATOM 0 HG CYS A 11 4.173 -0.348 -0.704 1.00 0.00 H new ATOM 121 N PRO A 12 3.475 -4.655 1.685 1.00 0.00 N ATOM 122 CA PRO A 12 3.947 -5.411 2.848 1.00 0.00 C ATOM 123 C PRO A 12 4.470 -4.504 3.956 1.00 0.00 C ATOM 124 O PRO A 12 4.858 -4.976 5.025 1.00 0.00 O ATOM 125 CB PRO A 12 5.082 -6.266 2.277 1.00 0.00 C ATOM 126 CG PRO A 12 5.564 -5.511 1.087 1.00 0.00 C ATOM 127 CD PRO A 12 4.355 -4.822 0.517 1.00 0.00 C ATOM 0 HA PRO A 12 3.148 -5.991 3.309 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.879 -6.404 3.007 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.728 -7.259 1.999 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.330 -4.788 1.367 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.013 -6.182 0.354 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.613 -3.863 0.068 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.881 -5.420 -0.261 1.00 0.00 H new ATOM 135 N GLN A 13 4.476 -3.201 3.695 1.00 0.00 N ATOM 136 CA GLN A 13 4.951 -2.228 4.672 1.00 0.00 C ATOM 137 C GLN A 13 3.864 -1.210 4.999 1.00 0.00 C ATOM 138 O GLN A 13 3.721 -0.786 6.146 1.00 0.00 O ATOM 139 CB GLN A 13 6.196 -1.512 4.145 1.00 0.00 C ATOM 140 CG GLN A 13 7.498 -2.204 4.516 1.00 0.00 C ATOM 141 CD GLN A 13 7.592 -3.610 3.956 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.218 -4.580 4.616 1.00 0.00 O ATOM 143 NE2 GLN A 13 8.092 -3.728 2.731 1.00 0.00 N ATOM 0 H GLN A 13 4.157 -2.795 2.815 1.00 0.00 H new ATOM 0 HA GLN A 13 5.208 -2.763 5.586 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.130 -1.438 3.060 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.212 -0.494 4.534 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.337 -1.613 4.147 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.588 -2.243 5.602 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.390 -2.897 2.220 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.178 -4.649 2.302 1.00 0.00 H new ATOM 152 N HIS A 14 3.100 -0.820 3.983 1.00 0.00 N ATOM 153 CA HIS A 14 2.025 0.150 4.163 1.00 0.00 C ATOM 154 C HIS A 14 0.669 -0.546 4.215 1.00 0.00 C ATOM 155 O HIS A 14 -0.278 -0.039 4.817 1.00 0.00 O ATOM 156 CB HIS A 14 2.042 1.177 3.031 1.00 0.00 C ATOM 157 CG HIS A 14 3.356 1.880 2.879 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.296 1.522 1.936 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.883 2.927 3.556 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.346 2.317 2.041 1.00 0.00 C ATOM 161 NE2 HIS A 14 5.120 3.179 3.016 1.00 0.00 N ATOM 0 H HIS A 14 3.205 -1.160 3.027 1.00 0.00 H new ATOM 0 HA HIS A 14 2.186 0.663 5.111 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.796 0.677 2.094 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.262 1.917 3.211 1.00 0.00 H new ATOM 0 HD1 HIS A 14 4.196 0.762 1.263 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.417 3.464 4.369 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.237 2.270 1.433 1.00 0.00 H new ATOM 169 N HIS A 15 0.582 -1.711 3.579 1.00 0.00 N ATOM 170 CA HIS A 15 -0.659 -2.476 3.552 1.00 0.00 C ATOM 171 C HIS A 15 -1.764 -1.696 2.847 1.00 0.00 C ATOM 172 O HIS A 15 -2.944 -1.856 3.157 1.00 0.00 O ATOM 173 CB HIS A 15 -1.096 -2.829 4.975 1.00 0.00 C ATOM 174 CG HIS A 15 -0.179 -3.794 5.661 1.00 0.00 C ATOM 175 ND1 HIS A 15 -0.529 -5.099 5.936 1.00 0.00 N ATOM 176 CD2 HIS A 15 1.082 -3.638 6.126 1.00 0.00 C ATOM 177 CE1 HIS A 15 0.477 -5.704 6.543 1.00 0.00 C ATOM 178 NE2 HIS A 15 1.467 -4.839 6.670 1.00 0.00 N ATOM 0 H HIS A 15 1.356 -2.145 3.076 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.477 -3.396 2.996 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.155 -1.915 5.565 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.099 -3.254 4.943 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.675 -2.737 6.078 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.488 -6.731 6.878 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.371 -5.032 7.102 1.00 0.00 H new ATOM 186 N GLU A 16 -1.373 -0.850 1.899 1.00 0.00 N ATOM 187 CA GLU A 16 -2.331 -0.044 1.152 1.00 0.00 C ATOM 188 C GLU A 16 -2.531 -0.601 -0.255 1.00 0.00 C ATOM 189 O GLU A 16 -1.618 -1.185 -0.838 1.00 0.00 O ATOM 190 CB GLU A 16 -1.857 1.409 1.074 1.00 0.00 C ATOM 191 CG GLU A 16 -2.289 2.254 2.260 1.00 0.00 C ATOM 192 CD GLU A 16 -1.813 1.688 3.584 1.00 0.00 C ATOM 193 OE1 GLU A 16 -2.447 0.735 4.085 1.00 0.00 O ATOM 194 OE2 GLU A 16 -0.806 2.197 4.119 1.00 0.00 O ATOM 0 H GLU A 16 -0.400 -0.705 1.630 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.285 -0.080 1.678 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.769 1.424 1.005 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.241 1.859 0.159 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.901 3.266 2.141 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.376 2.329 2.271 1.00 0.00 H new ATOM 201 N ALA A 17 -3.732 -0.417 -0.792 1.00 0.00 N ATOM 202 CA ALA A 17 -4.053 -0.899 -2.130 1.00 0.00 C ATOM 203 C ALA A 17 -2.922 -0.597 -3.108 1.00 0.00 C ATOM 204 O ALA A 17 -2.572 0.563 -3.329 1.00 0.00 O ATOM 205 CB ALA A 17 -5.354 -0.280 -2.617 1.00 0.00 C ATOM 0 H ALA A 17 -4.499 0.063 -0.321 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.176 -1.981 -2.080 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.581 -0.649 -3.617 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.163 -0.551 -1.938 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.253 0.805 -2.645 1.00 0.00 H new ATOM 211 N LEU A 18 -2.355 -1.647 -3.691 1.00 0.00 N ATOM 212 CA LEU A 18 -1.262 -1.494 -4.646 1.00 0.00 C ATOM 213 C LEU A 18 -1.797 -1.182 -6.040 1.00 0.00 C ATOM 214 O LEU A 18 -2.329 -2.058 -6.722 1.00 0.00 O ATOM 215 CB LEU A 18 -0.412 -2.765 -4.686 1.00 0.00 C ATOM 216 CG LEU A 18 0.211 -3.198 -3.359 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.906 -4.542 -3.509 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.187 -2.144 -2.858 1.00 0.00 C ATOM 0 H LEU A 18 -2.633 -2.613 -3.520 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.641 -0.659 -4.320 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.032 -3.581 -5.057 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.389 -2.619 -5.410 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.586 -3.304 -2.623 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.343 -4.834 -2.554 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.181 -5.294 -3.821 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.693 -4.463 -4.260 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.620 -2.470 -1.912 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.981 -2.005 -3.592 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.660 -1.201 -2.710 1.00 0.00 H new ATOM 230 N SER A 19 -1.651 0.071 -6.458 1.00 0.00 N ATOM 231 CA SER A 19 -2.120 0.500 -7.770 1.00 0.00 C ATOM 232 C SER A 19 -1.008 1.202 -8.542 1.00 0.00 C ATOM 233 O SER A 19 -1.269 2.070 -9.377 1.00 0.00 O ATOM 234 CB SER A 19 -3.324 1.432 -7.625 1.00 0.00 C ATOM 235 OG SER A 19 -2.981 2.599 -6.897 1.00 0.00 O ATOM 0 H SER A 19 -1.211 0.808 -5.906 1.00 0.00 H new ATOM 0 HA SER A 19 -2.421 -0.386 -8.328 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.693 1.711 -8.612 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.134 0.908 -7.118 1.00 0.00 H new ATOM 0 HG SER A 19 -3.767 3.179 -6.820 1.00 0.00 H new ATOM 241 N LEU A 20 0.232 0.822 -8.258 1.00 0.00 N ATOM 242 CA LEU A 20 1.386 1.415 -8.925 1.00 0.00 C ATOM 243 C LEU A 20 2.516 0.400 -9.064 1.00 0.00 C ATOM 244 O LEU A 20 2.580 -0.579 -8.320 1.00 0.00 O ATOM 245 CB LEU A 20 1.877 2.638 -8.148 1.00 0.00 C ATOM 246 CG LEU A 20 0.913 3.824 -8.085 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.327 4.790 -6.986 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.855 4.535 -9.429 1.00 0.00 C ATOM 0 H LEU A 20 0.465 0.106 -7.570 1.00 0.00 H new ATOM 0 HA LEU A 20 1.077 1.726 -9.923 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.107 2.328 -7.129 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.811 2.978 -8.596 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.083 3.447 -7.853 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.630 5.627 -6.956 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.317 4.275 -6.026 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.332 5.161 -7.188 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.165 5.376 -9.366 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.848 4.900 -9.691 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.511 3.839 -10.194 1.00 0.00 H new ATOM 260 N PHE A 21 3.408 0.641 -10.020 1.00 0.00 N ATOM 261 CA PHE A 21 4.536 -0.252 -10.255 1.00 0.00 C ATOM 262 C PHE A 21 5.814 0.543 -10.511 1.00 0.00 C ATOM 263 O PHE A 21 5.851 1.420 -11.374 1.00 0.00 O ATOM 264 CB PHE A 21 4.248 -1.171 -11.443 1.00 0.00 C ATOM 265 CG PHE A 21 5.386 -2.093 -11.779 1.00 0.00 C ATOM 266 CD1 PHE A 21 5.495 -3.331 -11.167 1.00 0.00 C ATOM 267 CD2 PHE A 21 6.346 -1.720 -12.705 1.00 0.00 C ATOM 268 CE1 PHE A 21 6.540 -4.182 -11.473 1.00 0.00 C ATOM 269 CE2 PHE A 21 7.394 -2.567 -13.016 1.00 0.00 C ATOM 270 CZ PHE A 21 7.491 -3.799 -12.398 1.00 0.00 C ATOM 0 H PHE A 21 3.371 1.447 -10.644 1.00 0.00 H new ATOM 0 HA PHE A 21 4.679 -0.859 -9.361 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.361 -1.766 -11.225 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.016 -0.561 -12.316 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.754 -3.635 -10.442 1.00 0.00 H new ATOM 0 HD2 PHE A 21 6.275 -0.757 -13.189 1.00 0.00 H new ATOM 0 HE1 PHE A 21 6.613 -5.145 -10.989 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.136 -2.266 -13.741 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.309 -4.461 -12.638 1.00 0.00 H new ATOM 280 N CYS A 22 6.860 0.230 -9.753 1.00 0.00 N ATOM 281 CA CYS A 22 8.139 0.913 -9.895 1.00 0.00 C ATOM 282 C CYS A 22 9.075 0.133 -10.814 1.00 0.00 C ATOM 283 O CYS A 22 9.327 -1.053 -10.598 1.00 0.00 O ATOM 284 CB CYS A 22 8.794 1.104 -8.526 1.00 0.00 C ATOM 285 SG CYS A 22 10.164 2.305 -8.517 1.00 0.00 S ATOM 0 H CYS A 22 6.846 -0.493 -9.034 1.00 0.00 H new ATOM 0 HA CYS A 22 7.952 1.890 -10.341 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.035 1.430 -7.815 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.167 0.141 -8.176 1.00 0.00 H new ATOM 0 HG CYS A 22 11.069 1.925 -7.665 1.00 0.00 H new ATOM 290 N TYR A 23 9.585 0.805 -11.839 1.00 0.00 N ATOM 291 CA TYR A 23 10.490 0.175 -12.793 1.00 0.00 C ATOM 292 C TYR A 23 11.852 -0.090 -12.158 1.00 0.00 C ATOM 293 O TYR A 23 12.266 -1.239 -12.008 1.00 0.00 O ATOM 294 CB TYR A 23 10.655 1.057 -14.031 1.00 0.00 C ATOM 295 CG TYR A 23 9.646 0.768 -15.120 1.00 0.00 C ATOM 296 CD1 TYR A 23 8.286 0.730 -14.840 1.00 0.00 C ATOM 297 CD2 TYR A 23 10.053 0.532 -16.427 1.00 0.00 C ATOM 298 CE1 TYR A 23 7.360 0.466 -15.831 1.00 0.00 C ATOM 299 CE2 TYR A 23 9.134 0.268 -17.424 1.00 0.00 C ATOM 300 CZ TYR A 23 7.789 0.236 -17.121 1.00 0.00 C ATOM 301 OH TYR A 23 6.871 -0.028 -18.112 1.00 0.00 O ATOM 0 H TYR A 23 9.387 1.787 -12.031 1.00 0.00 H new ATOM 0 HA TYR A 23 10.056 -0.779 -13.091 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.569 2.103 -13.736 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.659 0.921 -14.432 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.947 0.910 -13.831 1.00 0.00 H new ATOM 0 HD2 TYR A 23 11.106 0.555 -16.668 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.306 0.440 -15.596 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.467 0.088 -18.435 1.00 0.00 H new ATOM 0 HH TYR A 23 7.338 -0.166 -18.962 1.00 0.00 H new ATOM 311 N GLU A 24 12.543 0.983 -11.787 1.00 0.00 N ATOM 312 CA GLU A 24 13.859 0.868 -11.168 1.00 0.00 C ATOM 313 C GLU A 24 13.928 -0.359 -10.263 1.00 0.00 C ATOM 314 O GLU A 24 14.749 -1.253 -10.473 1.00 0.00 O ATOM 315 CB GLU A 24 14.180 2.128 -10.362 1.00 0.00 C ATOM 316 CG GLU A 24 15.669 2.364 -10.171 1.00 0.00 C ATOM 317 CD GLU A 24 16.243 1.566 -9.016 1.00 0.00 C ATOM 318 OE1 GLU A 24 15.474 1.220 -8.095 1.00 0.00 O ATOM 319 OE2 GLU A 24 17.460 1.289 -9.033 1.00 0.00 O ATOM 0 H GLU A 24 12.214 1.941 -11.904 1.00 0.00 H new ATOM 0 HA GLU A 24 14.597 0.756 -11.962 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.745 2.992 -10.865 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.704 2.055 -9.384 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.196 2.099 -11.088 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.845 3.426 -9.997 1.00 0.00 H new ATOM 326 N ASP A 25 13.062 -0.394 -9.257 1.00 0.00 N ATOM 327 CA ASP A 25 13.024 -1.511 -8.319 1.00 0.00 C ATOM 328 C ASP A 25 12.473 -2.765 -8.991 1.00 0.00 C ATOM 329 O ASP A 25 12.870 -3.882 -8.660 1.00 0.00 O ATOM 330 CB ASP A 25 12.171 -1.153 -7.101 1.00 0.00 C ATOM 331 CG ASP A 25 12.810 -0.080 -6.242 1.00 0.00 C ATOM 332 OD1 ASP A 25 13.902 -0.334 -5.692 1.00 0.00 O ATOM 333 OD2 ASP A 25 12.218 1.013 -6.119 1.00 0.00 O ATOM 0 H ASP A 25 12.377 0.338 -9.069 1.00 0.00 H new ATOM 0 HA ASP A 25 14.044 -1.714 -7.991 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.191 -0.811 -7.435 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.009 -2.047 -6.499 1.00 0.00 H new ATOM 338 N GLN A 26 11.557 -2.572 -9.934 1.00 0.00 N ATOM 339 CA GLN A 26 10.951 -3.688 -10.650 1.00 0.00 C ATOM 340 C GLN A 26 10.018 -4.478 -9.738 1.00 0.00 C ATOM 341 O GLN A 26 10.100 -5.703 -9.663 1.00 0.00 O ATOM 342 CB GLN A 26 12.035 -4.610 -11.212 1.00 0.00 C ATOM 343 CG GLN A 26 11.625 -5.321 -12.492 1.00 0.00 C ATOM 344 CD GLN A 26 11.979 -4.531 -13.737 1.00 0.00 C ATOM 345 OE1 GLN A 26 13.015 -4.764 -14.360 1.00 0.00 O ATOM 346 NE2 GLN A 26 11.117 -3.591 -14.107 1.00 0.00 N ATOM 0 H GLN A 26 11.218 -1.653 -10.220 1.00 0.00 H new ATOM 0 HA GLN A 26 10.365 -3.282 -11.475 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.935 -4.025 -11.403 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.293 -5.355 -10.459 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.112 -6.295 -12.534 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.550 -5.502 -12.474 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.270 -3.432 -13.561 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.301 -3.028 -14.937 1.00 0.00 H new ATOM 355 N GLU A 27 9.133 -3.767 -9.046 1.00 0.00 N ATOM 356 CA GLU A 27 8.186 -4.403 -8.138 1.00 0.00 C ATOM 357 C GLU A 27 6.967 -3.513 -7.912 1.00 0.00 C ATOM 358 O GLU A 27 7.052 -2.290 -8.012 1.00 0.00 O ATOM 359 CB GLU A 27 8.859 -4.713 -6.799 1.00 0.00 C ATOM 360 CG GLU A 27 9.331 -3.476 -6.054 1.00 0.00 C ATOM 361 CD GLU A 27 10.145 -3.813 -4.820 1.00 0.00 C ATOM 362 OE1 GLU A 27 9.698 -4.669 -4.029 1.00 0.00 O ATOM 363 OE2 GLU A 27 11.231 -3.220 -4.646 1.00 0.00 O ATOM 0 H GLU A 27 9.052 -2.751 -9.097 1.00 0.00 H new ATOM 0 HA GLU A 27 7.854 -5.335 -8.595 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.159 -5.261 -6.169 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.712 -5.369 -6.974 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.931 -2.860 -6.724 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.466 -2.880 -5.763 1.00 0.00 H new ATOM 370 N ALA A 28 5.834 -4.138 -7.609 1.00 0.00 N ATOM 371 CA ALA A 28 4.598 -3.404 -7.368 1.00 0.00 C ATOM 372 C ALA A 28 4.673 -2.615 -6.066 1.00 0.00 C ATOM 373 O ALA A 28 5.191 -3.103 -5.061 1.00 0.00 O ATOM 374 CB ALA A 28 3.414 -4.359 -7.341 1.00 0.00 C ATOM 0 H ALA A 28 5.747 -5.151 -7.525 1.00 0.00 H new ATOM 0 HA ALA A 28 4.461 -2.695 -8.184 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.498 -3.797 -7.160 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.341 -4.875 -8.298 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.554 -5.090 -6.545 1.00 0.00 H new ATOM 380 N VAL A 29 4.153 -1.391 -6.090 1.00 0.00 N ATOM 381 CA VAL A 29 4.161 -0.534 -4.910 1.00 0.00 C ATOM 382 C VAL A 29 2.776 0.042 -4.640 1.00 0.00 C ATOM 383 O VAL A 29 1.812 -0.275 -5.339 1.00 0.00 O ATOM 384 CB VAL A 29 5.165 0.624 -5.065 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.582 0.088 -5.203 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.796 1.492 -6.258 1.00 0.00 C ATOM 0 H VAL A 29 3.721 -0.971 -6.913 1.00 0.00 H new ATOM 0 HA VAL A 29 4.463 -1.157 -4.068 1.00 0.00 H new ATOM 0 HB VAL A 29 5.122 1.242 -4.168 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.277 0.921 -5.311 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.841 -0.488 -4.315 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.644 -0.553 -6.082 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.516 2.305 -6.353 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.809 0.888 -7.165 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.798 1.906 -6.112 1.00 0.00 H new ATOM 396 N CYS A 30 2.682 0.890 -3.621 1.00 0.00 N ATOM 397 CA CYS A 30 1.414 1.511 -3.257 1.00 0.00 C ATOM 398 C CYS A 30 1.452 3.015 -3.515 1.00 0.00 C ATOM 399 O CYS A 30 2.516 3.590 -3.747 1.00 0.00 O ATOM 400 CB CYS A 30 1.094 1.242 -1.786 1.00 0.00 C ATOM 401 SG CYS A 30 2.238 2.046 -0.618 1.00 0.00 S ATOM 0 H CYS A 30 3.469 1.163 -3.033 1.00 0.00 H new ATOM 0 HA CYS A 30 0.632 1.073 -3.877 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.080 1.583 -1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.111 0.166 -1.612 1.00 0.00 H new ATOM 0 HG CYS A 30 3.463 1.851 -1.007 1.00 0.00 H new ATOM 406 N LEU A 31 0.284 3.646 -3.472 1.00 0.00 N ATOM 407 CA LEU A 31 0.182 5.083 -3.700 1.00 0.00 C ATOM 408 C LEU A 31 1.102 5.851 -2.756 1.00 0.00 C ATOM 409 O LEU A 31 1.703 6.855 -3.140 1.00 0.00 O ATOM 410 CB LEU A 31 -1.263 5.548 -3.511 1.00 0.00 C ATOM 411 CG LEU A 31 -1.764 5.615 -2.067 1.00 0.00 C ATOM 412 CD1 LEU A 31 -1.492 6.987 -1.471 1.00 0.00 C ATOM 413 CD2 LEU A 31 -3.249 5.288 -2.002 1.00 0.00 C ATOM 0 H LEU A 31 -0.606 3.185 -3.281 1.00 0.00 H new ATOM 0 HA LEU A 31 0.492 5.286 -4.725 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.366 6.537 -3.956 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.915 4.877 -4.070 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.223 4.873 -1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.855 7.016 -0.444 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.420 7.183 -1.483 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.006 7.747 -2.059 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.588 5.340 -0.967 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.806 6.006 -2.603 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.417 4.283 -2.389 1.00 0.00 H new ATOM 425 N ILE A 32 1.210 5.370 -1.522 1.00 0.00 N ATOM 426 CA ILE A 32 2.060 6.010 -0.526 1.00 0.00 C ATOM 427 C ILE A 32 3.535 5.859 -0.883 1.00 0.00 C ATOM 428 O ILE A 32 4.350 6.731 -0.583 1.00 0.00 O ATOM 429 CB ILE A 32 1.821 5.423 0.878 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.394 5.718 1.342 1.00 0.00 C ATOM 431 CG2 ILE A 32 2.832 5.985 1.866 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.063 5.126 2.694 1.00 0.00 C ATOM 0 H ILE A 32 0.720 4.540 -1.188 1.00 0.00 H new ATOM 0 HA ILE A 32 1.797 7.068 -0.519 1.00 0.00 H new ATOM 0 HB ILE A 32 1.951 4.342 0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.250 6.798 1.382 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.307 5.330 0.603 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.650 5.561 2.853 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.840 5.728 1.541 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.731 7.069 1.913 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.965 5.375 2.959 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.175 4.042 2.654 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.740 5.533 3.445 1.00 0.00 H new ATOM 444 N CYS A 33 3.871 4.747 -1.528 1.00 0.00 N ATOM 445 CA CYS A 33 5.247 4.481 -1.929 1.00 0.00 C ATOM 446 C CYS A 33 5.724 5.508 -2.952 1.00 0.00 C ATOM 447 O CYS A 33 6.746 6.166 -2.756 1.00 0.00 O ATOM 448 CB CYS A 33 5.368 3.071 -2.512 1.00 0.00 C ATOM 449 SG CYS A 33 5.730 1.784 -1.275 1.00 0.00 S ATOM 0 H CYS A 33 3.208 4.015 -1.784 1.00 0.00 H new ATOM 0 HA CYS A 33 5.877 4.556 -1.043 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.438 2.819 -3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.155 3.067 -3.266 1.00 0.00 H new ATOM 0 HG CYS A 33 5.811 0.627 -1.863 1.00 0.00 H new ATOM 454 N ALA A 34 4.977 5.640 -4.042 1.00 0.00 N ATOM 455 CA ALA A 34 5.321 6.588 -5.095 1.00 0.00 C ATOM 456 C ALA A 34 5.578 7.977 -4.519 1.00 0.00 C ATOM 457 O ALA A 34 6.563 8.630 -4.866 1.00 0.00 O ATOM 458 CB ALA A 34 4.216 6.643 -6.138 1.00 0.00 C ATOM 0 H ALA A 34 4.129 5.102 -4.220 1.00 0.00 H new ATOM 0 HA ALA A 34 6.239 6.245 -5.573 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.487 7.355 -6.918 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.082 5.655 -6.579 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.286 6.958 -5.666 1.00 0.00 H new ATOM 464 N ILE A 35 4.686 8.422 -3.641 1.00 0.00 N ATOM 465 CA ILE A 35 4.817 9.734 -3.018 1.00 0.00 C ATOM 466 C ILE A 35 5.625 9.651 -1.727 1.00 0.00 C ATOM 467 O ILE A 35 5.319 10.330 -0.747 1.00 0.00 O ATOM 468 CB ILE A 35 3.440 10.351 -2.710 1.00 0.00 C ATOM 469 CG1 ILE A 35 2.725 9.542 -1.626 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.595 10.417 -3.973 1.00 0.00 C ATOM 471 CD1 ILE A 35 1.725 10.350 -0.829 1.00 0.00 C ATOM 0 H ILE A 35 3.865 7.894 -3.345 1.00 0.00 H new ATOM 0 HA ILE A 35 5.340 10.371 -3.731 1.00 0.00 H new ATOM 0 HB ILE A 35 3.587 11.366 -2.341 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.212 8.701 -2.091 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.468 9.125 -0.946 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.625 10.855 -3.739 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.101 11.032 -4.718 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.453 9.411 -4.369 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.257 9.712 -0.079 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.236 11.176 -0.335 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.960 10.745 -1.498 1.00 0.00 H new ATOM 483 N SER A 36 6.659 8.816 -1.735 1.00 0.00 N ATOM 484 CA SER A 36 7.510 8.642 -0.564 1.00 0.00 C ATOM 485 C SER A 36 8.976 8.872 -0.919 1.00 0.00 C ATOM 486 O SER A 36 9.447 8.438 -1.971 1.00 0.00 O ATOM 487 CB SER A 36 7.329 7.241 0.022 1.00 0.00 C ATOM 488 OG SER A 36 8.191 7.034 1.127 1.00 0.00 O ATOM 0 H SER A 36 6.928 8.249 -2.539 1.00 0.00 H new ATOM 0 HA SER A 36 7.214 9.380 0.182 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.294 7.105 0.334 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.531 6.494 -0.745 1.00 0.00 H new ATOM 0 HG SER A 36 8.054 6.132 1.484 1.00 0.00 H new ATOM 494 N HIS A 37 9.693 9.557 -0.033 1.00 0.00 N ATOM 495 CA HIS A 37 11.106 9.844 -0.252 1.00 0.00 C ATOM 496 C HIS A 37 11.812 8.649 -0.885 1.00 0.00 C ATOM 497 O HIS A 37 12.637 8.806 -1.786 1.00 0.00 O ATOM 498 CB HIS A 37 11.784 10.211 1.068 1.00 0.00 C ATOM 499 CG HIS A 37 11.666 11.662 1.419 1.00 0.00 C ATOM 500 ND1 HIS A 37 12.571 12.614 1.000 1.00 0.00 N ATOM 501 CD2 HIS A 37 10.741 12.322 2.154 1.00 0.00 C ATOM 502 CE1 HIS A 37 12.209 13.797 1.462 1.00 0.00 C ATOM 503 NE2 HIS A 37 11.101 13.648 2.165 1.00 0.00 N ATOM 0 H HIS A 37 9.319 9.923 0.842 1.00 0.00 H new ATOM 0 HA HIS A 37 11.177 10.690 -0.936 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.347 9.615 1.869 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.839 9.944 1.011 1.00 0.00 H new ATOM 0 HD2 HIS A 37 9.880 11.888 2.641 1.00 0.00 H new ATOM 0 HE1 HIS A 37 12.730 14.728 1.294 1.00 0.00 H new ATOM 0 HE2 HIS A 37 10.595 14.396 2.639 1.00 0.00 H new ATOM 511 N THR A 38 11.483 7.452 -0.408 1.00 0.00 N ATOM 512 CA THR A 38 12.086 6.231 -0.925 1.00 0.00 C ATOM 513 C THR A 38 11.945 6.147 -2.441 1.00 0.00 C ATOM 514 O THR A 38 12.937 6.181 -3.170 1.00 0.00 O ATOM 515 CB THR A 38 11.451 4.978 -0.292 1.00 0.00 C ATOM 516 OG1 THR A 38 11.602 5.019 1.131 1.00 0.00 O ATOM 517 CG2 THR A 38 12.092 3.711 -0.839 1.00 0.00 C ATOM 0 H THR A 38 10.802 7.303 0.336 1.00 0.00 H new ATOM 0 HA THR A 38 13.143 6.266 -0.662 1.00 0.00 H new ATOM 0 HB THR A 38 10.391 4.968 -0.545 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.194 4.220 1.526 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.627 2.840 -0.377 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.950 3.669 -1.919 1.00 0.00 H new ATOM 0 HG23 THR A 38 13.158 3.716 -0.613 1.00 0.00 H new ATOM 525 N HIS A 39 10.706 6.037 -2.910 1.00 0.00 N ATOM 526 CA HIS A 39 10.435 5.950 -4.340 1.00 0.00 C ATOM 527 C HIS A 39 10.083 7.320 -4.911 1.00 0.00 C ATOM 528 O HIS A 39 9.155 7.452 -5.709 1.00 0.00 O ATOM 529 CB HIS A 39 9.295 4.966 -4.606 1.00 0.00 C ATOM 530 CG HIS A 39 9.596 3.567 -4.163 1.00 0.00 C ATOM 531 ND1 HIS A 39 9.952 2.561 -5.035 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.593 3.010 -2.929 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.154 1.445 -4.359 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.943 1.690 -3.078 1.00 0.00 N ATOM 0 H HIS A 39 9.874 6.006 -2.320 1.00 0.00 H new ATOM 0 HA HIS A 39 11.338 5.591 -4.834 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.398 5.315 -4.095 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.072 4.961 -5.673 1.00 0.00 H new ATOM 0 HD1 HIS A 39 10.045 2.663 -6.046 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.359 3.510 -2.001 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.443 0.494 -4.781 1.00 0.00 H new ATOM 542 N ARG A 40 10.831 8.338 -4.497 1.00 0.00 N ATOM 543 CA ARG A 40 10.596 9.699 -4.966 1.00 0.00 C ATOM 544 C ARG A 40 11.217 9.914 -6.343 1.00 0.00 C ATOM 545 O ARG A 40 10.522 10.244 -7.304 1.00 0.00 O ATOM 546 CB ARG A 40 11.172 10.710 -3.972 1.00 0.00 C ATOM 547 CG ARG A 40 10.576 12.102 -4.106 1.00 0.00 C ATOM 548 CD ARG A 40 9.249 12.213 -3.373 1.00 0.00 C ATOM 549 NE ARG A 40 8.119 11.862 -4.229 1.00 0.00 N ATOM 550 CZ ARG A 40 7.651 12.653 -5.188 1.00 0.00 C ATOM 551 NH1 ARG A 40 8.212 13.833 -5.412 1.00 0.00 N ATOM 552 NH2 ARG A 40 6.619 12.264 -5.926 1.00 0.00 N ATOM 0 H ARG A 40 11.604 8.246 -3.838 1.00 0.00 H new ATOM 0 HA ARG A 40 9.519 9.849 -5.044 1.00 0.00 H new ATOM 0 HB2 ARG A 40 11.002 10.347 -2.958 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.251 10.771 -4.113 1.00 0.00 H new ATOM 0 HG2 ARG A 40 11.275 12.838 -3.709 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.431 12.337 -5.160 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.261 11.558 -2.502 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.122 13.231 -3.005 1.00 0.00 H new ATOM 0 HE ARG A 40 7.665 10.961 -4.083 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.005 14.136 -4.847 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.850 14.438 -6.149 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.184 11.357 -5.757 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.260 12.872 -6.662 1.00 0.00 H new ATOM 566 N ALA A 41 12.530 9.725 -6.431 1.00 0.00 N ATOM 567 CA ALA A 41 13.244 9.897 -7.690 1.00 0.00 C ATOM 568 C ALA A 41 13.242 8.607 -8.503 1.00 0.00 C ATOM 569 O ALA A 41 14.246 8.246 -9.117 1.00 0.00 O ATOM 570 CB ALA A 41 14.671 10.356 -7.429 1.00 0.00 C ATOM 0 H ALA A 41 13.120 9.453 -5.645 1.00 0.00 H new ATOM 0 HA ALA A 41 12.728 10.662 -8.270 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.193 10.480 -8.378 1.00 0.00 H new ATOM 0 HB2 ALA A 41 14.656 11.307 -6.896 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.189 9.610 -6.826 1.00 0.00 H new ATOM 576 N HIS A 42 12.107 7.914 -8.502 1.00 0.00 N ATOM 577 CA HIS A 42 11.975 6.663 -9.240 1.00 0.00 C ATOM 578 C HIS A 42 10.915 6.785 -10.331 1.00 0.00 C ATOM 579 O HIS A 42 10.118 7.723 -10.335 1.00 0.00 O ATOM 580 CB HIS A 42 11.614 5.521 -8.289 1.00 0.00 C ATOM 581 CG HIS A 42 12.783 4.995 -7.514 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.665 4.034 -6.533 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.100 5.301 -7.582 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.858 3.772 -6.030 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.747 4.527 -6.650 1.00 0.00 N ATOM 0 H HIS A 42 11.266 8.198 -7.999 1.00 0.00 H new ATOM 0 HA HIS A 42 12.933 6.445 -9.711 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.852 5.868 -7.591 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.173 4.706 -8.863 1.00 0.00 H new ATOM 0 HD1 HIS A 42 11.792 3.594 -6.241 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.557 6.020 -8.246 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.070 3.061 -5.245 1.00 0.00 H new ATOM 593 N THR A 43 10.914 5.831 -11.257 1.00 0.00 N ATOM 594 CA THR A 43 9.954 5.833 -12.354 1.00 0.00 C ATOM 595 C THR A 43 8.807 4.866 -12.083 1.00 0.00 C ATOM 596 O THR A 43 8.886 3.684 -12.417 1.00 0.00 O ATOM 597 CB THR A 43 10.626 5.454 -13.688 1.00 0.00 C ATOM 598 OG1 THR A 43 11.805 6.243 -13.884 1.00 0.00 O ATOM 599 CG2 THR A 43 9.670 5.661 -14.853 1.00 0.00 C ATOM 0 H THR A 43 11.567 5.048 -11.269 1.00 0.00 H new ATOM 0 HA THR A 43 9.560 6.847 -12.428 1.00 0.00 H new ATOM 0 HB THR A 43 10.899 4.399 -13.646 1.00 0.00 H new ATOM 0 HG1 THR A 43 12.227 5.995 -14.733 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.166 5.387 -15.784 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.787 5.036 -14.715 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.370 6.708 -14.896 1.00 0.00 H new ATOM 607 N VAL A 44 7.740 5.377 -11.477 1.00 0.00 N ATOM 608 CA VAL A 44 6.575 4.559 -11.163 1.00 0.00 C ATOM 609 C VAL A 44 5.531 4.640 -12.271 1.00 0.00 C ATOM 610 O VAL A 44 5.475 5.620 -13.015 1.00 0.00 O ATOM 611 CB VAL A 44 5.929 4.989 -9.832 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.627 4.237 -9.602 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.894 4.767 -8.677 1.00 0.00 C ATOM 0 H VAL A 44 7.659 6.354 -11.194 1.00 0.00 H new ATOM 0 HA VAL A 44 6.926 3.531 -11.073 1.00 0.00 H new ATOM 0 HB VAL A 44 5.700 6.053 -9.886 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.186 4.554 -8.657 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.934 4.451 -10.416 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.827 3.166 -9.568 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.422 5.076 -7.744 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.155 3.710 -8.619 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.797 5.356 -8.839 1.00 0.00 H new ATOM 623 N VAL A 45 4.705 3.604 -12.376 1.00 0.00 N ATOM 624 CA VAL A 45 3.661 3.559 -13.393 1.00 0.00 C ATOM 625 C VAL A 45 2.345 3.058 -12.807 1.00 0.00 C ATOM 626 O VAL A 45 2.316 2.192 -11.932 1.00 0.00 O ATOM 627 CB VAL A 45 4.064 2.652 -14.571 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.398 3.094 -15.152 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.121 1.198 -14.129 1.00 0.00 C ATOM 0 H VAL A 45 4.738 2.785 -11.769 1.00 0.00 H new ATOM 0 HA VAL A 45 3.529 4.578 -13.757 1.00 0.00 H new ATOM 0 HB VAL A 45 3.308 2.741 -15.351 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.667 2.442 -15.983 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.317 4.121 -15.508 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.167 3.036 -14.382 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.407 0.572 -14.974 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.856 1.089 -13.331 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.141 0.890 -13.765 1.00 0.00 H new ATOM 639 N PRO A 46 1.229 3.614 -13.300 1.00 0.00 N ATOM 640 CA PRO A 46 -0.112 3.238 -12.841 1.00 0.00 C ATOM 641 C PRO A 46 -0.502 1.831 -13.280 1.00 0.00 C ATOM 642 O PRO A 46 -0.588 1.543 -14.475 1.00 0.00 O ATOM 643 CB PRO A 46 -1.019 4.276 -13.507 1.00 0.00 C ATOM 644 CG PRO A 46 -0.267 4.716 -14.716 1.00 0.00 C ATOM 645 CD PRO A 46 1.189 4.652 -14.344 1.00 0.00 C ATOM 0 HA PRO A 46 -0.182 3.226 -11.753 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.983 3.845 -13.776 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.219 5.114 -12.839 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.481 4.068 -15.566 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.552 5.727 -15.006 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.811 4.386 -15.199 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.551 5.610 -13.972 1.00 0.00 H new ATOM 653 N LEU A 47 -0.737 0.957 -12.308 1.00 0.00 N ATOM 654 CA LEU A 47 -1.118 -0.422 -12.594 1.00 0.00 C ATOM 655 C LEU A 47 -2.609 -0.522 -12.901 1.00 0.00 C ATOM 656 O LEU A 47 -3.009 -1.128 -13.895 1.00 0.00 O ATOM 657 CB LEU A 47 -0.768 -1.325 -11.410 1.00 0.00 C ATOM 658 CG LEU A 47 0.626 -1.952 -11.433 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.875 -2.747 -10.161 1.00 0.00 C ATOM 660 CD2 LEU A 47 0.792 -2.838 -12.659 1.00 0.00 C ATOM 0 H LEU A 47 -0.670 1.178 -11.315 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.562 -0.752 -13.471 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.868 -0.744 -10.493 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.504 -2.127 -11.360 1.00 0.00 H new ATOM 0 HG LEU A 47 1.363 -1.151 -11.486 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.872 -3.186 -10.196 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.799 -2.086 -9.298 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.132 -3.540 -10.076 1.00 0.00 H new ATOM 0 HD21 LEU A 47 1.790 -3.276 -12.659 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.047 -3.633 -12.637 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.658 -2.240 -13.561 1.00 0.00 H new