USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 257 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 5 GLN :FLIP amide:sc= 0.994 F(o=0.91,f=2.5) USER MOD Set 1.2: A 14 TYR OH : rot -63:sc= 0.293 USER MOD Set 1.3: A 15 GLN :FLIP amide:sc= 0.404 F(o=1.8,f=2.5) USER MOD Set 1.4: A 19 TYR OH : rot -140:sc= 0.77 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 128:sc= 0.0731! USER MOD Single : A 18 ASN :FLIP amide:sc= -0.112 F(o=-0.86,f=-0.11) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -1.13! C(o=-1.1!,f=-1.3!) USER MOD Single : B 4 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : B 5 HIS : no HE2:sc= -2.14 K(o=-2.1,f=-2.7) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.825 2.316 2.997 1.00 0.00 N ATOM 11 CA ILE A 2 -5.390 2.443 2.628 1.00 0.00 C ATOM 12 C ILE A 2 -5.145 3.814 1.994 1.00 0.00 C ATOM 13 O ILE A 2 -4.290 4.563 2.421 1.00 0.00 O ATOM 14 CB ILE A 2 -5.028 1.345 1.628 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.734 0.045 2.019 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.517 1.126 1.642 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.419 -1.040 0.987 1.00 0.00 C ATOM 0 HA ILE A 2 -4.772 2.343 3.520 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.345 1.644 0.629 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.408 -0.274 3.009 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.811 0.206 2.075 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.256 0.343 0.930 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.013 2.052 1.365 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.202 0.826 2.642 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.922 -1.965 1.267 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.767 -0.720 0.005 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.343 -1.209 0.953 1.00 0.00 H new ATOM 29 N VAL A 3 -5.885 4.145 0.971 1.00 0.00 N ATOM 30 CA VAL A 3 -5.692 5.461 0.304 1.00 0.00 C ATOM 31 C VAL A 3 -5.534 6.558 1.361 1.00 0.00 C ATOM 32 O VAL A 3 -4.811 7.516 1.169 1.00 0.00 O ATOM 33 CB VAL A 3 -6.904 5.770 -0.574 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.005 4.728 -1.689 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.170 5.728 0.279 1.00 0.00 C ATOM 0 H VAL A 3 -6.616 3.558 0.569 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.795 5.424 -0.313 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.793 6.761 -1.014 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.869 4.948 -2.315 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.100 4.756 -2.296 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.117 3.736 -1.251 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.036 5.948 -0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.281 4.736 0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.098 6.470 1.074 1.00 0.00 H new ATOM 45 N GLU A 4 -6.208 6.427 2.473 1.00 0.00 N ATOM 46 CA GLU A 4 -6.101 7.461 3.541 1.00 0.00 C ATOM 47 C GLU A 4 -4.642 7.894 3.696 1.00 0.00 C ATOM 48 O GLU A 4 -4.320 9.061 3.609 1.00 0.00 O ATOM 49 CB GLU A 4 -6.602 6.879 4.864 1.00 0.00 C ATOM 50 CG GLU A 4 -7.661 7.808 5.462 1.00 0.00 C ATOM 51 CD GLU A 4 -6.975 8.912 6.269 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.933 9.376 5.835 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.504 9.277 7.305 1.00 0.00 O ATOM 0 H GLU A 4 -6.829 5.647 2.687 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.707 8.325 3.268 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.023 5.887 4.701 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.771 6.762 5.560 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.266 8.246 4.668 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.337 7.241 6.102 1.00 0.00 H new ATOM 60 N GLN A 5 -3.755 6.966 3.924 1.00 0.00 N ATOM 61 CA GLN A 5 -2.322 7.339 4.079 1.00 0.00 C ATOM 62 C GLN A 5 -1.557 6.941 2.818 1.00 0.00 C ATOM 63 O GLN A 5 -0.502 7.466 2.528 1.00 0.00 O ATOM 64 CB GLN A 5 -1.726 6.622 5.293 1.00 0.00 C ATOM 65 CG GLN A 5 -2.815 6.396 6.344 1.00 0.00 C ATOM 66 CD GLN A 5 -2.172 5.985 7.669 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.096 6.852 8.642 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -1.733 4.862 7.820 1.00 0.00 N flip ATOM 0 H GLN A 5 -3.959 5.970 4.009 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.242 8.416 4.229 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.297 5.667 4.989 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.916 7.216 5.717 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.399 7.306 6.479 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.504 5.622 6.007 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.792 4.185 7.060 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.305 4.597 8.707 1.00 0.00 H new ATOM 77 N CYS A 6 -2.090 6.024 2.060 1.00 0.00 N ATOM 78 CA CYS A 6 -1.400 5.599 0.811 1.00 0.00 C ATOM 79 C CYS A 6 -1.856 6.489 -0.344 1.00 0.00 C ATOM 80 O CYS A 6 -1.790 6.110 -1.489 1.00 0.00 O ATOM 81 CB CYS A 6 -1.751 4.141 0.500 1.00 0.00 C ATOM 82 SG CYS A 6 -0.408 3.027 1.005 1.00 0.00 S ATOM 0 H CYS A 6 -2.973 5.551 2.251 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.322 5.690 0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.670 3.866 1.017 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.940 4.028 -0.568 1.00 0.00 H new ATOM 87 N CYS A 7 -2.313 7.672 -0.050 1.00 0.00 N ATOM 88 CA CYS A 7 -2.764 8.589 -1.134 1.00 0.00 C ATOM 89 C CYS A 7 -2.964 9.989 -0.553 1.00 0.00 C ATOM 90 O CYS A 7 -2.684 10.983 -1.192 1.00 0.00 O ATOM 91 CB CYS A 7 -4.081 8.081 -1.725 1.00 0.00 C ATOM 92 SG CYS A 7 -4.413 8.949 -3.282 1.00 0.00 S ATOM 0 H CYS A 7 -2.394 8.045 0.896 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.012 8.624 -1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.024 7.007 -1.899 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.897 8.247 -1.021 1.00 0.00 H new ATOM 97 N THR A 8 -3.432 10.072 0.664 1.00 0.00 N ATOM 98 CA THR A 8 -3.633 11.404 1.296 1.00 0.00 C ATOM 99 C THR A 8 -2.426 11.692 2.199 1.00 0.00 C ATOM 100 O THR A 8 -2.193 12.811 2.608 1.00 0.00 O ATOM 101 CB THR A 8 -4.951 11.385 2.100 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.963 12.038 1.347 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.793 12.098 3.448 1.00 0.00 C ATOM 0 H THR A 8 -3.683 9.273 1.246 1.00 0.00 H new ATOM 0 HA THR A 8 -3.707 12.192 0.547 1.00 0.00 H new ATOM 0 HB THR A 8 -5.222 10.346 2.290 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.803 12.028 1.851 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.739 12.067 3.989 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.022 11.599 4.035 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.506 13.136 3.279 1.00 0.00 H new ATOM 111 N SER A 9 -1.658 10.679 2.501 1.00 0.00 N ATOM 112 CA SER A 9 -0.462 10.871 3.364 1.00 0.00 C ATOM 113 C SER A 9 0.762 10.275 2.662 1.00 0.00 C ATOM 114 O SER A 9 0.850 10.270 1.450 1.00 0.00 O ATOM 115 CB SER A 9 -0.688 10.156 4.695 1.00 0.00 C ATOM 116 OG SER A 9 -0.104 10.918 5.744 1.00 0.00 O ATOM 0 H SER A 9 -1.811 9.722 2.184 1.00 0.00 H new ATOM 0 HA SER A 9 -0.297 11.933 3.544 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.755 10.027 4.875 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.247 9.160 4.665 1.00 0.00 H new ATOM 0 HG SER A 9 -0.249 10.462 6.599 1.00 0.00 H new ATOM 122 N ILE A 10 1.703 9.766 3.409 1.00 0.00 N ATOM 123 CA ILE A 10 2.911 9.167 2.777 1.00 0.00 C ATOM 124 C ILE A 10 2.987 7.685 3.142 1.00 0.00 C ATOM 125 O ILE A 10 3.056 7.326 4.302 1.00 0.00 O ATOM 126 CB ILE A 10 4.162 9.883 3.290 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.088 11.366 2.919 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.403 9.256 2.654 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.955 11.507 1.401 1.00 0.00 C ATOM 0 H ILE A 10 1.687 9.739 4.429 1.00 0.00 H new ATOM 0 HA ILE A 10 2.850 9.275 1.694 1.00 0.00 H new ATOM 0 HB ILE A 10 4.221 9.784 4.374 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.237 11.834 3.414 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.982 11.884 3.266 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.295 9.765 3.018 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.454 8.200 2.919 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.346 9.355 1.570 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.902 12.563 1.137 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.820 11.055 0.916 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.048 11.004 1.067 1.00 0.00 H new ATOM 141 N CYS A 11 2.968 6.814 2.168 1.00 0.00 N ATOM 142 CA CYS A 11 3.032 5.358 2.482 1.00 0.00 C ATOM 143 C CYS A 11 4.473 4.860 2.339 1.00 0.00 C ATOM 144 O CYS A 11 5.196 5.266 1.452 1.00 0.00 O ATOM 145 CB CYS A 11 2.124 4.587 1.523 1.00 0.00 C ATOM 146 SG CYS A 11 0.645 4.031 2.407 1.00 0.00 S ATOM 0 H CYS A 11 2.911 7.046 1.176 1.00 0.00 H new ATOM 0 HA CYS A 11 2.697 5.196 3.507 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.841 5.222 0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.657 3.731 1.110 1.00 0.00 H new ATOM 151 N SER A 12 4.895 3.984 3.212 1.00 0.00 N ATOM 152 CA SER A 12 6.286 3.463 3.135 1.00 0.00 C ATOM 153 C SER A 12 6.263 1.943 2.938 1.00 0.00 C ATOM 154 O SER A 12 5.215 1.330 2.871 1.00 0.00 O ATOM 155 CB SER A 12 7.014 3.796 4.434 1.00 0.00 C ATOM 156 OG SER A 12 6.059 4.075 5.450 1.00 0.00 O ATOM 0 H SER A 12 4.333 3.608 3.976 1.00 0.00 H new ATOM 0 HA SER A 12 6.801 3.924 2.292 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.647 2.961 4.734 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.668 4.656 4.288 1.00 0.00 H new ATOM 0 HG SER A 12 6.248 3.523 6.237 1.00 0.00 H new ATOM 162 N LEU A 13 7.415 1.333 2.847 1.00 0.00 N ATOM 163 CA LEU A 13 7.470 -0.145 2.652 1.00 0.00 C ATOM 164 C LEU A 13 7.012 -0.854 3.929 1.00 0.00 C ATOM 165 O LEU A 13 6.592 -1.994 3.898 1.00 0.00 O ATOM 166 CB LEU A 13 8.904 -0.560 2.329 1.00 0.00 C ATOM 167 CG LEU A 13 8.900 -1.533 1.149 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.235 -2.845 1.567 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.127 -0.919 -0.021 1.00 0.00 C ATOM 0 H LEU A 13 8.322 1.796 2.899 1.00 0.00 H new ATOM 0 HA LEU A 13 6.812 -0.424 1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.502 0.318 2.088 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.363 -1.029 3.199 1.00 0.00 H new ATOM 0 HG LEU A 13 9.927 -1.729 0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.233 -3.537 0.725 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.788 -3.285 2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.209 -2.650 1.878 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.125 -1.614 -0.861 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.101 -0.719 0.286 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.604 0.014 -0.323 1.00 0.00 H new ATOM 181 N TYR A 14 7.089 -0.195 5.051 1.00 0.00 N ATOM 182 CA TYR A 14 6.653 -0.845 6.318 1.00 0.00 C ATOM 183 C TYR A 14 5.147 -0.635 6.503 1.00 0.00 C ATOM 184 O TYR A 14 4.463 -1.452 7.085 1.00 0.00 O ATOM 185 CB TYR A 14 7.422 -0.238 7.499 1.00 0.00 C ATOM 186 CG TYR A 14 6.827 1.101 7.874 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.644 1.155 8.623 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.459 2.287 7.477 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.093 2.395 8.975 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.907 3.527 7.828 1.00 0.00 C ATOM 191 CZ TYR A 14 5.725 3.580 8.576 1.00 0.00 C ATOM 192 OH TYR A 14 5.182 4.801 8.922 1.00 0.00 O ATOM 0 H TYR A 14 7.433 0.761 5.146 1.00 0.00 H new ATOM 0 HA TYR A 14 6.862 -1.914 6.274 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.384 -0.914 8.353 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.473 -0.117 7.235 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.157 0.241 8.929 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.371 2.246 6.901 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.182 2.437 9.553 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.394 4.441 7.521 1.00 0.00 H new ATOM 0 HH TYR A 14 4.299 4.895 8.508 1.00 0.00 H new ATOM 202 N GLN A 15 4.629 0.457 6.010 1.00 0.00 N ATOM 203 CA GLN A 15 3.170 0.721 6.158 1.00 0.00 C ATOM 204 C GLN A 15 2.383 -0.250 5.284 1.00 0.00 C ATOM 205 O GLN A 15 1.394 -0.813 5.710 1.00 0.00 O ATOM 206 CB GLN A 15 2.864 2.158 5.731 1.00 0.00 C ATOM 207 CG GLN A 15 1.742 2.722 6.606 1.00 0.00 C ATOM 208 CD GLN A 15 1.796 4.250 6.585 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.436 4.882 7.530 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 1.250 4.876 5.697 1.00 0.00 N flip ATOM 0 H GLN A 15 5.153 1.177 5.512 1.00 0.00 H new ATOM 0 HA GLN A 15 2.882 0.584 7.200 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.758 2.775 5.825 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.569 2.182 4.682 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.774 2.377 6.242 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.846 2.358 7.628 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.750 4.382 4.958 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.292 5.895 5.691 1.00 0.00 H new ATOM 219 N LEU A 16 2.803 -0.460 4.068 1.00 0.00 N ATOM 220 CA LEU A 16 2.066 -1.397 3.199 1.00 0.00 C ATOM 221 C LEU A 16 2.374 -2.826 3.648 1.00 0.00 C ATOM 222 O LEU A 16 1.620 -3.743 3.392 1.00 0.00 O ATOM 223 CB LEU A 16 2.459 -1.135 1.732 1.00 0.00 C ATOM 224 CG LEU A 16 3.513 -2.129 1.221 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.698 -2.158 2.180 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.903 -3.531 1.105 1.00 0.00 C ATOM 0 H LEU A 16 3.622 -0.022 3.646 1.00 0.00 H new ATOM 0 HA LEU A 16 0.989 -1.251 3.277 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.570 -1.197 1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.845 -0.120 1.638 1.00 0.00 H new ATOM 0 HG LEU A 16 3.854 -1.811 0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.444 -2.864 1.815 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.140 -1.163 2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.359 -2.467 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.659 -4.228 0.742 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.550 -3.856 2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.066 -3.507 0.407 1.00 0.00 H new ATOM 238 N GLU A 17 3.465 -3.021 4.339 1.00 0.00 N ATOM 239 CA GLU A 17 3.793 -4.385 4.820 1.00 0.00 C ATOM 240 C GLU A 17 2.741 -4.755 5.852 1.00 0.00 C ATOM 241 O GLU A 17 2.266 -5.872 5.922 1.00 0.00 O ATOM 242 CB GLU A 17 5.183 -4.386 5.460 1.00 0.00 C ATOM 243 CG GLU A 17 6.205 -4.940 4.464 1.00 0.00 C ATOM 244 CD GLU A 17 6.056 -6.460 4.371 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.938 -6.934 4.495 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.061 -7.123 4.177 1.00 0.00 O ATOM 0 H GLU A 17 4.138 -2.296 4.588 1.00 0.00 H new ATOM 0 HA GLU A 17 3.799 -5.102 3.999 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.459 -3.374 5.755 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.177 -4.992 6.366 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.054 -4.489 3.483 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.215 -4.682 4.782 1.00 0.00 H new ATOM 253 N ASN A 18 2.355 -3.790 6.627 1.00 0.00 N ATOM 254 CA ASN A 18 1.305 -4.011 7.649 1.00 0.00 C ATOM 255 C ASN A 18 -0.051 -4.026 6.946 1.00 0.00 C ATOM 256 O ASN A 18 -1.009 -4.605 7.420 1.00 0.00 O ATOM 257 CB ASN A 18 1.347 -2.862 8.656 1.00 0.00 C ATOM 258 CG ASN A 18 2.065 -3.320 9.927 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.961 -4.265 9.850 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 1.807 -2.812 11.000 1.00 0.00 N flip ATOM 0 H ASN A 18 2.729 -2.841 6.595 1.00 0.00 H new ATOM 0 HA ASN A 18 1.466 -4.955 8.169 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.863 -2.005 8.224 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.334 -2.537 8.895 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.106 -2.073 11.059 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.291 -3.124 11.842 1.00 0.00 H new ATOM 267 N TYR A 19 -0.128 -3.391 5.809 1.00 0.00 N ATOM 268 CA TYR A 19 -1.404 -3.355 5.050 1.00 0.00 C ATOM 269 C TYR A 19 -1.729 -4.758 4.536 1.00 0.00 C ATOM 270 O TYR A 19 -2.803 -5.010 4.025 1.00 0.00 O ATOM 271 CB TYR A 19 -1.249 -2.393 3.867 1.00 0.00 C ATOM 272 CG TYR A 19 -1.319 -0.959 4.353 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.336 -0.673 5.728 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.365 0.089 3.423 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.398 0.656 6.168 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.425 1.418 3.865 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.443 1.701 5.237 1.00 0.00 C ATOM 278 OH TYR A 19 -1.502 3.010 5.670 1.00 0.00 O ATOM 0 H TYR A 19 0.647 -2.892 5.372 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.213 -3.015 5.696 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.297 -2.570 3.366 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.034 -2.576 3.133 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.301 -1.478 6.447 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.354 -0.128 2.365 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.411 0.874 7.226 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.457 2.224 3.147 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.117 3.516 5.099 1.00 0.00 H new ATOM 288 N CYS A 20 -0.809 -5.676 4.666 1.00 0.00 N ATOM 289 CA CYS A 20 -1.069 -7.063 4.185 1.00 0.00 C ATOM 290 C CYS A 20 -1.461 -7.947 5.371 1.00 0.00 C ATOM 291 O CYS A 20 -0.690 -8.771 5.825 1.00 0.00 O ATOM 292 CB CYS A 20 0.193 -7.621 3.524 1.00 0.00 C ATOM 293 SG CYS A 20 -0.221 -8.264 1.884 1.00 0.00 S ATOM 0 H CYS A 20 0.109 -5.526 5.084 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.881 -7.050 3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.949 -6.840 3.440 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.620 -8.413 4.140 1.00 0.00 H new ATOM 0 HG CYS A 20 0.851 -8.736 1.320 1.00 0.00 H new ATOM 352 N ASN B 3 8.428 7.543 -0.680 1.00 0.00 N ATOM 353 CA ASN B 3 7.488 7.918 0.414 1.00 0.00 C ATOM 354 C ASN B 3 6.526 8.993 -0.093 1.00 0.00 C ATOM 355 O ASN B 3 6.564 10.129 0.339 1.00 0.00 O ATOM 356 CB ASN B 3 8.282 8.461 1.604 1.00 0.00 C ATOM 357 CG ASN B 3 9.526 7.599 1.823 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.685 6.570 1.196 1.00 0.00 O ATOM 359 ND2 ASN B 3 10.422 7.977 2.693 1.00 0.00 N ATOM 0 HA ASN B 3 6.922 7.041 0.727 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.571 9.496 1.420 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.662 8.458 2.500 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.255 7.409 2.847 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.289 8.840 3.220 1.00 0.00 H new ATOM 366 N GLN B 4 5.668 8.646 -1.012 1.00 0.00 N ATOM 367 CA GLN B 4 4.711 9.642 -1.556 1.00 0.00 C ATOM 368 C GLN B 4 3.301 9.045 -1.585 1.00 0.00 C ATOM 369 O GLN B 4 3.043 7.997 -1.021 1.00 0.00 O ATOM 370 CB GLN B 4 5.141 10.000 -2.977 1.00 0.00 C ATOM 371 CG GLN B 4 5.869 11.345 -2.973 1.00 0.00 C ATOM 372 CD GLN B 4 6.298 11.698 -4.398 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.190 10.885 -5.296 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.782 12.883 -4.648 1.00 0.00 N ATOM 0 H GLN B 4 5.590 7.710 -1.410 1.00 0.00 H new ATOM 0 HA GLN B 4 4.705 10.533 -0.928 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.794 9.224 -3.376 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.269 10.050 -3.629 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.217 12.122 -2.575 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.741 11.296 -2.321 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.873 13.566 -3.896 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.069 13.127 -5.596 1.00 0.00 H new ATOM 383 N HIS B 5 2.389 9.713 -2.241 1.00 0.00 N ATOM 384 CA HIS B 5 1.000 9.208 -2.328 1.00 0.00 C ATOM 385 C HIS B 5 0.894 8.232 -3.503 1.00 0.00 C ATOM 386 O HIS B 5 0.940 8.623 -4.653 1.00 0.00 O ATOM 387 CB HIS B 5 0.045 10.385 -2.548 1.00 0.00 C ATOM 388 CG HIS B 5 0.502 11.561 -1.728 1.00 0.00 C ATOM 389 ND1 HIS B 5 -0.113 11.889 -0.537 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.504 12.470 -1.934 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.522 12.970 -0.062 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.518 13.361 -0.883 1.00 0.00 N ATOM 0 H HIS B 5 2.556 10.596 -2.723 1.00 0.00 H new ATOM 0 HA HIS B 5 0.734 8.696 -1.403 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.018 10.653 -3.604 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.969 10.102 -2.265 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -0.898 11.404 -0.103 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.174 12.486 -2.781 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.268 13.466 0.863 1.00 0.00 H new ATOM 400 N LEU B 6 0.772 6.964 -3.227 1.00 0.00 N ATOM 401 CA LEU B 6 0.687 5.963 -4.337 1.00 0.00 C ATOM 402 C LEU B 6 -0.775 5.617 -4.672 1.00 0.00 C ATOM 403 O LEU B 6 -1.050 4.988 -5.670 1.00 0.00 O ATOM 404 CB LEU B 6 1.443 4.678 -3.957 1.00 0.00 C ATOM 405 CG LEU B 6 1.655 4.592 -2.440 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.305 4.486 -1.730 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.496 3.356 -2.116 1.00 0.00 C ATOM 0 H LEU B 6 0.727 6.574 -2.285 1.00 0.00 H new ATOM 0 HA LEU B 6 1.146 6.411 -5.218 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.883 3.808 -4.299 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.408 4.656 -4.464 1.00 0.00 H new ATOM 0 HG LEU B 6 2.170 5.490 -2.098 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.464 4.425 -0.653 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.297 5.366 -1.959 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -0.216 3.591 -2.071 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.649 3.292 -1.039 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.978 2.462 -2.463 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.462 3.432 -2.615 1.00 0.00 H new ATOM 419 N CYS B 7 -1.714 6.026 -3.864 1.00 0.00 N ATOM 420 CA CYS B 7 -3.147 5.718 -4.150 1.00 0.00 C ATOM 421 C CYS B 7 -3.304 4.278 -4.659 1.00 0.00 C ATOM 422 O CYS B 7 -2.393 3.486 -4.602 1.00 0.00 O ATOM 423 CB CYS B 7 -3.677 6.709 -5.187 1.00 0.00 C ATOM 424 SG CYS B 7 -5.148 7.529 -4.520 1.00 0.00 S ATOM 0 H CYS B 7 -1.551 6.564 -3.013 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.722 5.812 -3.229 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.912 7.447 -5.429 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.923 6.190 -6.113 1.00 0.00 H new ATOM 429 N GLY B 8 -4.474 3.928 -5.122 1.00 0.00 N ATOM 430 CA GLY B 8 -4.722 2.535 -5.603 1.00 0.00 C ATOM 431 C GLY B 8 -3.593 2.032 -6.513 1.00 0.00 C ATOM 432 O GLY B 8 -2.528 1.675 -6.058 1.00 0.00 O ATOM 0 H GLY B 8 -5.277 4.553 -5.189 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.822 1.868 -4.747 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.667 2.501 -6.145 1.00 0.00 H new ATOM 436 N SER B 9 -3.862 1.974 -7.793 1.00 0.00 N ATOM 437 CA SER B 9 -2.877 1.465 -8.805 1.00 0.00 C ATOM 438 C SER B 9 -1.430 1.460 -8.291 1.00 0.00 C ATOM 439 O SER B 9 -0.749 0.456 -8.359 1.00 0.00 O ATOM 440 CB SER B 9 -2.955 2.342 -10.055 1.00 0.00 C ATOM 441 OG SER B 9 -3.977 1.848 -10.912 1.00 0.00 O ATOM 0 H SER B 9 -4.753 2.268 -8.194 1.00 0.00 H new ATOM 0 HA SER B 9 -3.144 0.431 -9.023 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.166 3.375 -9.776 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.997 2.341 -10.574 1.00 0.00 H new ATOM 0 HG SER B 9 -4.031 2.409 -11.714 1.00 0.00 H new ATOM 447 N ASP B 10 -0.939 2.567 -7.810 1.00 0.00 N ATOM 448 CA ASP B 10 0.480 2.600 -7.339 1.00 0.00 C ATOM 449 C ASP B 10 0.626 1.962 -5.952 1.00 0.00 C ATOM 450 O ASP B 10 1.630 1.343 -5.656 1.00 0.00 O ATOM 451 CB ASP B 10 0.971 4.048 -7.304 1.00 0.00 C ATOM 452 CG ASP B 10 1.838 4.324 -8.535 1.00 0.00 C ATOM 453 OD1 ASP B 10 2.624 3.459 -8.887 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.701 5.394 -9.104 1.00 0.00 O ATOM 0 H ASP B 10 -1.450 3.445 -7.721 1.00 0.00 H new ATOM 0 HA ASP B 10 1.086 2.021 -8.036 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.121 4.731 -7.284 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.545 4.227 -6.395 1.00 0.00 H new ATOM 459 N LEU B 11 -0.349 2.092 -5.096 1.00 0.00 N ATOM 460 CA LEU B 11 -0.222 1.471 -3.743 1.00 0.00 C ATOM 461 C LEU B 11 -0.501 -0.027 -3.855 1.00 0.00 C ATOM 462 O LEU B 11 0.135 -0.835 -3.209 1.00 0.00 O ATOM 463 CB LEU B 11 -1.201 2.124 -2.757 1.00 0.00 C ATOM 464 CG LEU B 11 -2.613 1.565 -2.941 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.766 0.281 -2.127 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.629 2.595 -2.443 1.00 0.00 C ATOM 0 H LEU B 11 -1.220 2.595 -5.269 1.00 0.00 H new ATOM 0 HA LEU B 11 0.789 1.627 -3.367 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.866 1.948 -1.735 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.210 3.203 -2.908 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.784 1.351 -3.996 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.773 -0.116 -2.259 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.038 -0.455 -2.468 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.597 0.497 -1.072 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.638 2.203 -2.571 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.451 2.800 -1.387 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.523 3.517 -3.015 1.00 0.00 H new ATOM 478 N VAL B 12 -1.428 -0.409 -4.689 1.00 0.00 N ATOM 479 CA VAL B 12 -1.713 -1.857 -4.854 1.00 0.00 C ATOM 480 C VAL B 12 -0.538 -2.488 -5.599 1.00 0.00 C ATOM 481 O VAL B 12 -0.256 -3.662 -5.466 1.00 0.00 O ATOM 482 CB VAL B 12 -3.012 -2.046 -5.642 1.00 0.00 C ATOM 483 CG1 VAL B 12 -4.041 -1.011 -5.184 1.00 0.00 C ATOM 484 CG2 VAL B 12 -2.748 -1.863 -7.139 1.00 0.00 C ATOM 0 H VAL B 12 -1.996 0.217 -5.260 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.836 -2.335 -3.882 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.393 -3.052 -5.463 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.966 -1.145 -5.745 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.239 -1.141 -4.120 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.652 -0.008 -5.360 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.678 -1.999 -7.692 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.362 -0.860 -7.320 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.017 -2.599 -7.472 1.00 0.00 H new ATOM 494 N GLU B 13 0.165 -1.700 -6.368 1.00 0.00 N ATOM 495 CA GLU B 13 1.341 -2.230 -7.100 1.00 0.00 C ATOM 496 C GLU B 13 2.389 -2.616 -6.064 1.00 0.00 C ATOM 497 O GLU B 13 2.907 -3.716 -6.059 1.00 0.00 O ATOM 498 CB GLU B 13 1.892 -1.146 -8.025 1.00 0.00 C ATOM 499 CG GLU B 13 1.319 -1.335 -9.430 1.00 0.00 C ATOM 500 CD GLU B 13 2.274 -2.193 -10.261 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.430 -1.819 -10.374 1.00 0.00 O ATOM 502 OE2 GLU B 13 1.835 -3.211 -10.769 1.00 0.00 O ATOM 0 H GLU B 13 -0.029 -0.710 -6.518 1.00 0.00 H new ATOM 0 HA GLU B 13 1.069 -3.095 -7.704 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.629 -0.159 -7.643 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.980 -1.197 -8.055 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.341 -1.812 -9.374 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.174 -0.366 -9.908 1.00 0.00 H new ATOM 509 N ALA B 14 2.680 -1.722 -5.158 1.00 0.00 N ATOM 510 CA ALA B 14 3.661 -2.044 -4.093 1.00 0.00 C ATOM 511 C ALA B 14 3.135 -3.266 -3.346 1.00 0.00 C ATOM 512 O ALA B 14 3.871 -4.166 -2.993 1.00 0.00 O ATOM 513 CB ALA B 14 3.774 -0.858 -3.131 1.00 0.00 C ATOM 0 H ALA B 14 2.279 -0.785 -5.113 1.00 0.00 H new ATOM 0 HA ALA B 14 4.646 -2.245 -4.515 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.494 -1.092 -2.347 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.107 0.024 -3.678 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.801 -0.660 -2.682 1.00 0.00 H new ATOM 519 N LEU B 15 1.848 -3.306 -3.130 1.00 0.00 N ATOM 520 CA LEU B 15 1.230 -4.459 -2.438 1.00 0.00 C ATOM 521 C LEU B 15 1.624 -5.742 -3.170 1.00 0.00 C ATOM 522 O LEU B 15 1.690 -6.808 -2.590 1.00 0.00 O ATOM 523 CB LEU B 15 -0.291 -4.282 -2.487 1.00 0.00 C ATOM 524 CG LEU B 15 -0.804 -3.452 -1.296 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.291 -4.391 -0.197 1.00 0.00 C ATOM 526 CD2 LEU B 15 0.302 -2.545 -0.736 1.00 0.00 C ATOM 0 H LEU B 15 1.194 -2.575 -3.410 1.00 0.00 H new ATOM 0 HA LEU B 15 1.566 -4.518 -1.403 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.571 -3.792 -3.420 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.772 -5.260 -2.484 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.623 -2.822 -1.644 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.655 -3.805 0.647 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.099 -5.013 -0.582 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.468 -5.026 0.130 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.089 -1.971 0.104 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.139 -3.157 -0.399 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.642 -1.863 -1.515 1.00 0.00 H new ATOM 538 N TYR B 16 1.891 -5.643 -4.444 1.00 0.00 N ATOM 539 CA TYR B 16 2.286 -6.848 -5.223 1.00 0.00 C ATOM 540 C TYR B 16 3.742 -7.194 -4.908 1.00 0.00 C ATOM 541 O TYR B 16 4.026 -8.111 -4.163 1.00 0.00 O ATOM 542 CB TYR B 16 2.137 -6.553 -6.719 1.00 0.00 C ATOM 543 CG TYR B 16 2.852 -7.613 -7.525 1.00 0.00 C ATOM 544 CD1 TYR B 16 2.393 -8.936 -7.508 1.00 0.00 C ATOM 545 CD2 TYR B 16 3.975 -7.271 -8.291 1.00 0.00 C ATOM 546 CE1 TYR B 16 3.055 -9.918 -8.258 1.00 0.00 C ATOM 547 CE2 TYR B 16 4.637 -8.252 -9.040 1.00 0.00 C ATOM 548 CZ TYR B 16 4.177 -9.575 -9.024 1.00 0.00 C ATOM 549 OH TYR B 16 4.829 -10.541 -9.763 1.00 0.00 O ATOM 0 H TYR B 16 1.852 -4.776 -4.979 1.00 0.00 H new ATOM 0 HA TYR B 16 1.647 -7.689 -4.955 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.082 -6.527 -6.990 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.549 -5.570 -6.948 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.529 -9.200 -6.917 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.330 -6.251 -8.304 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.701 -10.938 -8.245 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.502 -7.988 -9.630 1.00 0.00 H new ATOM 0 HH TYR B 16 5.585 -10.136 -10.237 1.00 0.00 H new ATOM 559 N LEU B 17 4.667 -6.469 -5.474 1.00 0.00 N ATOM 560 CA LEU B 17 6.095 -6.754 -5.215 1.00 0.00 C ATOM 561 C LEU B 17 6.343 -6.841 -3.704 1.00 0.00 C ATOM 562 O LEU B 17 7.276 -7.478 -3.257 1.00 0.00 O ATOM 563 CB LEU B 17 6.944 -5.641 -5.837 1.00 0.00 C ATOM 564 CG LEU B 17 7.005 -4.441 -4.892 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.375 -4.393 -4.212 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.785 -3.154 -5.688 1.00 0.00 C ATOM 0 H LEU B 17 4.488 -5.689 -6.107 1.00 0.00 H new ATOM 0 HA LEU B 17 6.371 -7.709 -5.662 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.950 -6.009 -6.037 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.519 -5.339 -6.794 1.00 0.00 H new ATOM 0 HG LEU B 17 6.228 -4.537 -4.134 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.417 -3.537 -3.539 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.531 -5.310 -3.644 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.154 -4.298 -4.969 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.828 -2.298 -5.015 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.561 -3.058 -6.447 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.808 -3.187 -6.170 1.00 0.00 H new ATOM 578 N VAL B 18 5.516 -6.209 -2.915 1.00 0.00 N ATOM 579 CA VAL B 18 5.713 -6.264 -1.441 1.00 0.00 C ATOM 580 C VAL B 18 5.113 -7.561 -0.896 1.00 0.00 C ATOM 581 O VAL B 18 5.820 -8.452 -0.469 1.00 0.00 O ATOM 582 CB VAL B 18 5.020 -5.071 -0.783 1.00 0.00 C ATOM 583 CG1 VAL B 18 5.130 -5.195 0.735 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.693 -3.770 -1.231 1.00 0.00 C ATOM 0 H VAL B 18 4.716 -5.659 -3.228 1.00 0.00 H new ATOM 0 HA VAL B 18 6.780 -6.231 -1.219 1.00 0.00 H new ATOM 0 HB VAL B 18 3.971 -5.058 -1.078 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.636 -4.345 1.206 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.651 -6.119 1.060 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.181 -5.210 1.024 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.196 -2.922 -0.760 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.743 -3.784 -0.938 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.620 -3.677 -2.315 1.00 0.00 H new