USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=8 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 15 GLN : amide:sc= -0.505 X(o=-0.51,f=-0.13) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.232 K(o=-0.23,f=-2!) 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 134:sc= -0.0408! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 CYS SG : rot 45:sc= -0.138 USER MOD Single : B 3 ASN : amide:sc= 0.81 K(o=0.81,f=-0.083) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : B 5 HIS : no HD1:sc= -6.89! C(o=-6.9!,f=-12!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0569 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.357 2.507 2.260 1.00 0.00 N ATOM 11 CA ILE A 2 -5.903 2.708 2.503 1.00 0.00 C ATOM 12 C ILE A 2 -5.468 4.048 1.907 1.00 0.00 C ATOM 13 O ILE A 2 -4.662 4.758 2.475 1.00 0.00 O ATOM 14 CB ILE A 2 -5.112 1.580 1.837 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.912 0.278 1.911 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.780 1.399 2.561 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.098 -0.853 1.278 1.00 0.00 C ATOM 0 HA ILE A 2 -5.712 2.704 3.576 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.929 1.833 0.793 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.143 0.038 2.949 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.863 0.392 1.391 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.215 0.596 2.088 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.208 2.325 2.508 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.965 1.146 3.605 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.665 -1.782 1.329 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.890 -0.612 0.236 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.158 -0.971 1.818 1.00 0.00 H new ATOM 29 N VAL A 3 -5.992 4.393 0.763 1.00 0.00 N ATOM 30 CA VAL A 3 -5.610 5.681 0.119 1.00 0.00 C ATOM 31 C VAL A 3 -5.532 6.788 1.175 1.00 0.00 C ATOM 32 O VAL A 3 -4.794 7.743 1.031 1.00 0.00 O ATOM 33 CB VAL A 3 -6.654 6.050 -0.934 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.487 5.147 -2.158 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.053 5.859 -0.349 1.00 0.00 C ATOM 0 H VAL A 3 -6.671 3.836 0.245 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.635 5.572 -0.356 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.520 7.091 -1.230 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.232 5.410 -2.909 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.489 5.280 -2.575 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.621 4.106 -1.863 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.800 6.122 -1.098 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.185 4.818 -0.054 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.173 6.501 0.524 1.00 0.00 H new ATOM 45 N GLU A 4 -6.288 6.668 2.234 1.00 0.00 N ATOM 46 CA GLU A 4 -6.256 7.712 3.297 1.00 0.00 C ATOM 47 C GLU A 4 -4.808 8.122 3.570 1.00 0.00 C ATOM 48 O GLU A 4 -4.449 9.276 3.457 1.00 0.00 O ATOM 49 CB GLU A 4 -6.881 7.155 4.578 1.00 0.00 C ATOM 50 CG GLU A 4 -7.754 8.229 5.231 1.00 0.00 C ATOM 51 CD GLU A 4 -7.243 8.508 6.646 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.055 8.741 6.790 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.051 8.484 7.560 1.00 0.00 O ATOM 0 H GLU A 4 -6.926 5.892 2.408 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.821 8.583 2.966 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.481 6.274 4.349 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.099 6.838 5.268 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.731 9.143 4.637 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.792 7.898 5.266 1.00 0.00 H new ATOM 60 N GLN A 5 -3.971 7.188 3.923 1.00 0.00 N ATOM 61 CA GLN A 5 -2.549 7.539 4.191 1.00 0.00 C ATOM 62 C GLN A 5 -1.697 7.113 2.998 1.00 0.00 C ATOM 63 O GLN A 5 -0.621 7.629 2.772 1.00 0.00 O ATOM 64 CB GLN A 5 -2.067 6.827 5.456 1.00 0.00 C ATOM 65 CG GLN A 5 -3.011 7.154 6.616 1.00 0.00 C ATOM 66 CD GLN A 5 -2.232 7.139 7.932 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.065 7.477 7.964 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.831 6.759 9.026 1.00 0.00 N ATOM 0 H GLN A 5 -4.208 6.202 4.037 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.459 8.615 4.339 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.036 5.750 5.291 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.052 7.142 5.699 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.466 8.132 6.463 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.822 6.427 6.654 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.810 6.475 8.999 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.320 6.745 9.909 1.00 0.00 H new ATOM 77 N CYS A 6 -2.181 6.185 2.220 1.00 0.00 N ATOM 78 CA CYS A 6 -1.414 5.734 1.027 1.00 0.00 C ATOM 79 C CYS A 6 -1.812 6.593 -0.173 1.00 0.00 C ATOM 80 O CYS A 6 -1.750 6.160 -1.302 1.00 0.00 O ATOM 81 CB CYS A 6 -1.737 4.268 0.728 1.00 0.00 C ATOM 82 SG CYS A 6 -0.419 3.169 1.329 1.00 0.00 S ATOM 0 H CYS A 6 -3.077 5.719 2.360 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.346 5.834 1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.682 3.998 1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.865 4.133 -0.346 1.00 0.00 H new ATOM 87 N CYS A 7 -2.212 7.810 0.065 1.00 0.00 N ATOM 88 CA CYS A 7 -2.607 8.703 -1.058 1.00 0.00 C ATOM 89 C CYS A 7 -2.791 10.121 -0.518 1.00 0.00 C ATOM 90 O CYS A 7 -2.443 11.093 -1.159 1.00 0.00 O ATOM 91 CB CYS A 7 -3.918 8.215 -1.675 1.00 0.00 C ATOM 92 SG CYS A 7 -4.200 9.079 -3.243 1.00 0.00 S ATOM 0 H CYS A 7 -2.283 8.226 0.994 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.832 8.694 -1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.876 7.139 -1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.746 8.400 -0.991 1.00 0.00 H new ATOM 97 N THR A 8 -3.322 10.243 0.668 1.00 0.00 N ATOM 98 CA THR A 8 -3.515 11.591 1.266 1.00 0.00 C ATOM 99 C THR A 8 -2.363 11.846 2.246 1.00 0.00 C ATOM 100 O THR A 8 -2.078 12.968 2.615 1.00 0.00 O ATOM 101 CB THR A 8 -4.887 11.635 1.975 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.798 12.375 1.174 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.783 12.295 3.355 1.00 0.00 C ATOM 0 H THR A 8 -3.631 9.464 1.249 1.00 0.00 H new ATOM 0 HA THR A 8 -3.507 12.370 0.504 1.00 0.00 H new ATOM 0 HB THR A 8 -5.236 10.611 2.111 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.672 12.406 1.616 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.766 12.310 3.826 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.090 11.729 3.978 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.419 13.316 3.243 1.00 0.00 H new ATOM 111 N SER A 9 -1.697 10.802 2.659 1.00 0.00 N ATOM 112 CA SER A 9 -0.558 10.956 3.603 1.00 0.00 C ATOM 113 C SER A 9 0.701 10.354 2.969 1.00 0.00 C ATOM 114 O SER A 9 0.902 10.439 1.774 1.00 0.00 O ATOM 115 CB SER A 9 -0.884 10.221 4.902 1.00 0.00 C ATOM 116 OG SER A 9 -0.247 10.879 5.990 1.00 0.00 O ATOM 0 H SER A 9 -1.897 9.842 2.379 1.00 0.00 H new ATOM 0 HA SER A 9 -0.388 12.011 3.817 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.962 10.197 5.058 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.548 9.186 4.841 1.00 0.00 H new ATOM 0 HG SER A 9 -0.457 10.410 6.824 1.00 0.00 H new ATOM 122 N ILE A 10 1.546 9.741 3.754 1.00 0.00 N ATOM 123 CA ILE A 10 2.783 9.134 3.184 1.00 0.00 C ATOM 124 C ILE A 10 2.827 7.648 3.544 1.00 0.00 C ATOM 125 O ILE A 10 2.664 7.274 4.689 1.00 0.00 O ATOM 126 CB ILE A 10 4.009 9.837 3.767 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.907 11.342 3.503 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.274 9.289 3.109 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.726 11.586 2.003 1.00 0.00 C ATOM 0 H ILE A 10 1.434 9.635 4.762 1.00 0.00 H new ATOM 0 HA ILE A 10 2.782 9.247 2.100 1.00 0.00 H new ATOM 0 HB ILE A 10 4.053 9.658 4.841 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.066 11.763 4.055 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.806 11.846 3.858 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.147 9.791 3.525 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.347 8.218 3.297 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.231 9.467 2.034 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.653 12.657 1.815 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.581 11.180 1.463 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.815 11.095 1.662 1.00 0.00 H new ATOM 141 N CYS A 11 3.044 6.793 2.580 1.00 0.00 N ATOM 142 CA CYS A 11 3.093 5.335 2.884 1.00 0.00 C ATOM 143 C CYS A 11 4.529 4.824 2.741 1.00 0.00 C ATOM 144 O CYS A 11 5.192 5.077 1.756 1.00 0.00 O ATOM 145 CB CYS A 11 2.181 4.582 1.915 1.00 0.00 C ATOM 146 SG CYS A 11 0.601 4.220 2.722 1.00 0.00 S ATOM 0 H CYS A 11 3.189 7.040 1.601 1.00 0.00 H new ATOM 0 HA CYS A 11 2.754 5.168 3.906 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.014 5.179 1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.659 3.655 1.596 1.00 0.00 H new ATOM 151 N SER A 12 5.015 4.108 3.720 1.00 0.00 N ATOM 152 CA SER A 12 6.407 3.583 3.644 1.00 0.00 C ATOM 153 C SER A 12 6.377 2.092 3.300 1.00 0.00 C ATOM 154 O SER A 12 5.330 1.481 3.235 1.00 0.00 O ATOM 155 CB SER A 12 7.091 3.778 4.995 1.00 0.00 C ATOM 156 OG SER A 12 6.101 3.952 5.999 1.00 0.00 O ATOM 0 H SER A 12 4.506 3.864 4.570 1.00 0.00 H new ATOM 0 HA SER A 12 6.957 4.120 2.871 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.715 2.915 5.228 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.748 4.647 4.961 1.00 0.00 H new ATOM 0 HG SER A 12 6.316 3.388 6.771 1.00 0.00 H new ATOM 162 N LEU A 13 7.521 1.500 3.080 1.00 0.00 N ATOM 163 CA LEU A 13 7.556 0.050 2.740 1.00 0.00 C ATOM 164 C LEU A 13 7.171 -0.776 3.969 1.00 0.00 C ATOM 165 O LEU A 13 6.776 -1.919 3.861 1.00 0.00 O ATOM 166 CB LEU A 13 8.964 -0.336 2.286 1.00 0.00 C ATOM 167 CG LEU A 13 8.873 -1.374 1.165 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.302 -2.681 1.716 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.968 -0.850 0.046 1.00 0.00 C ATOM 0 H LEU A 13 8.431 1.958 3.121 1.00 0.00 H new ATOM 0 HA LEU A 13 6.848 -0.148 1.935 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.499 0.547 1.936 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.530 -0.740 3.125 1.00 0.00 H new ATOM 0 HG LEU A 13 9.871 -1.557 0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.239 -3.417 0.914 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.953 -3.058 2.505 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.307 -2.501 2.122 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.906 -1.592 -0.750 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.971 -0.660 0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.382 0.076 -0.353 1.00 0.00 H new ATOM 181 N TYR A 14 7.282 -0.210 5.138 1.00 0.00 N ATOM 182 CA TYR A 14 6.918 -0.973 6.365 1.00 0.00 C ATOM 183 C TYR A 14 5.416 -0.821 6.629 1.00 0.00 C ATOM 184 O TYR A 14 4.769 -1.721 7.128 1.00 0.00 O ATOM 185 CB TYR A 14 7.727 -0.443 7.558 1.00 0.00 C ATOM 186 CG TYR A 14 7.077 0.800 8.122 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.990 0.682 8.999 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.561 2.067 7.773 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.385 1.831 9.524 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.956 3.217 8.298 1.00 0.00 C ATOM 191 CZ TYR A 14 5.868 3.099 9.175 1.00 0.00 C ATOM 192 OH TYR A 14 5.273 4.231 9.692 1.00 0.00 O ATOM 0 H TYR A 14 7.607 0.743 5.297 1.00 0.00 H new ATOM 0 HA TYR A 14 7.149 -2.029 6.226 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.793 -1.209 8.330 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.746 -0.218 7.244 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.619 -0.295 9.270 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.400 2.158 7.099 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.546 1.739 10.198 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.328 4.194 8.027 1.00 0.00 H new ATOM 0 HH TYR A 14 5.731 5.027 9.349 1.00 0.00 H new ATOM 202 N GLN A 15 4.858 0.311 6.295 1.00 0.00 N ATOM 203 CA GLN A 15 3.400 0.522 6.524 1.00 0.00 C ATOM 204 C GLN A 15 2.603 -0.298 5.515 1.00 0.00 C ATOM 205 O GLN A 15 1.603 -0.902 5.850 1.00 0.00 O ATOM 206 CB GLN A 15 3.067 2.006 6.361 1.00 0.00 C ATOM 207 CG GLN A 15 1.664 2.281 6.907 1.00 0.00 C ATOM 208 CD GLN A 15 1.356 3.775 6.790 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.818 4.567 7.587 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.589 4.197 5.822 1.00 0.00 N ATOM 0 H GLN A 15 5.349 1.099 5.873 1.00 0.00 H new ATOM 0 HA GLN A 15 3.140 0.203 7.533 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.800 2.614 6.891 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.120 2.288 5.309 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.926 1.702 6.352 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.599 1.966 7.948 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.201 3.533 5.152 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.378 5.191 5.735 1.00 0.00 H new ATOM 219 N LEU A 16 3.030 -0.339 4.283 1.00 0.00 N ATOM 220 CA LEU A 16 2.285 -1.131 3.284 1.00 0.00 C ATOM 221 C LEU A 16 2.590 -2.612 3.524 1.00 0.00 C ATOM 222 O LEU A 16 1.874 -3.487 3.083 1.00 0.00 O ATOM 223 CB LEU A 16 2.683 -0.654 1.871 1.00 0.00 C ATOM 224 CG LEU A 16 3.709 -1.576 1.204 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.863 -1.845 2.160 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.034 -2.889 0.816 1.00 0.00 C ATOM 0 H LEU A 16 3.859 0.141 3.933 1.00 0.00 H new ATOM 0 HA LEU A 16 1.208 -0.994 3.376 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.791 -0.597 1.246 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.093 0.354 1.934 1.00 0.00 H new ATOM 0 HG LEU A 16 4.101 -1.094 0.308 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.588 -2.501 1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.344 -0.903 2.424 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.484 -2.324 3.063 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.763 -3.546 0.341 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.637 -3.372 1.709 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.219 -2.688 0.120 1.00 0.00 H new ATOM 238 N GLU A 17 3.640 -2.895 4.252 1.00 0.00 N ATOM 239 CA GLU A 17 3.975 -4.311 4.551 1.00 0.00 C ATOM 240 C GLU A 17 2.948 -4.813 5.551 1.00 0.00 C ATOM 241 O GLU A 17 2.527 -5.953 5.529 1.00 0.00 O ATOM 242 CB GLU A 17 5.378 -4.393 5.153 1.00 0.00 C ATOM 243 CG GLU A 17 6.372 -4.821 4.072 1.00 0.00 C ATOM 244 CD GLU A 17 7.182 -6.020 4.568 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.619 -7.099 4.644 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.351 -5.838 4.865 1.00 0.00 O ATOM 0 H GLU A 17 4.276 -2.204 4.650 1.00 0.00 H new ATOM 0 HA GLU A 17 3.958 -4.917 3.645 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.666 -3.426 5.564 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.391 -5.106 5.977 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.840 -5.082 3.157 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.039 -3.994 3.829 1.00 0.00 H new ATOM 253 N ASN A 18 2.519 -3.934 6.405 1.00 0.00 N ATOM 254 CA ASN A 18 1.483 -4.291 7.403 1.00 0.00 C ATOM 255 C ASN A 18 0.172 -4.522 6.656 1.00 0.00 C ATOM 256 O ASN A 18 -0.709 -5.227 7.106 1.00 0.00 O ATOM 257 CB ASN A 18 1.326 -3.128 8.382 1.00 0.00 C ATOM 258 CG ASN A 18 2.065 -3.447 9.684 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.149 -2.948 9.918 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.521 -4.261 10.547 1.00 0.00 N ATOM 0 H ASN A 18 2.847 -2.970 6.454 1.00 0.00 H new ATOM 0 HA ASN A 18 1.760 -5.189 7.954 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.723 -2.213 7.942 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.270 -2.951 8.586 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.005 -4.479 11.418 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.612 -4.679 10.350 1.00 0.00 H new ATOM 267 N TYR A 19 0.055 -3.926 5.501 1.00 0.00 N ATOM 268 CA TYR A 19 -1.172 -4.085 4.677 1.00 0.00 C ATOM 269 C TYR A 19 -1.213 -5.500 4.092 1.00 0.00 C ATOM 270 O TYR A 19 -2.190 -5.906 3.496 1.00 0.00 O ATOM 271 CB TYR A 19 -1.134 -3.059 3.539 1.00 0.00 C ATOM 272 CG TYR A 19 -1.430 -1.668 4.066 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.062 -1.484 5.308 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.066 -0.552 3.300 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.326 -0.190 5.776 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.330 0.741 3.771 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.960 0.922 5.007 1.00 0.00 C ATOM 278 OH TYR A 19 -2.219 2.196 5.469 1.00 0.00 O ATOM 0 H TYR A 19 0.770 -3.327 5.089 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.059 -3.926 5.291 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.154 -3.072 3.062 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.864 -3.328 2.775 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.344 -2.341 5.902 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.581 -0.689 2.345 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.812 -0.050 6.730 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.047 1.599 3.179 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.900 2.852 4.815 1.00 0.00 H new ATOM 288 N CYS A 20 -0.161 -6.256 4.261 1.00 0.00 N ATOM 289 CA CYS A 20 -0.147 -7.643 3.715 1.00 0.00 C ATOM 290 C CYS A 20 -0.822 -8.587 4.712 1.00 0.00 C ATOM 291 O CYS A 20 -1.250 -9.670 4.365 1.00 0.00 O ATOM 292 CB CYS A 20 1.298 -8.093 3.489 1.00 0.00 C ATOM 293 SG CYS A 20 2.176 -6.847 2.512 1.00 0.00 S ATOM 0 H CYS A 20 0.687 -5.973 4.752 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.685 -7.664 2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.798 -8.238 4.446 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.314 -9.053 2.972 1.00 0.00 H new ATOM 0 HG CYS A 20 1.905 -5.663 2.974 1.00 0.00 H new ATOM 352 N ASN B 3 8.407 6.729 -0.143 1.00 0.00 N ATOM 353 CA ASN B 3 7.453 7.104 0.938 1.00 0.00 C ATOM 354 C ASN B 3 6.605 8.290 0.477 1.00 0.00 C ATOM 355 O ASN B 3 6.717 9.385 0.991 1.00 0.00 O ATOM 356 CB ASN B 3 8.231 7.492 2.198 1.00 0.00 C ATOM 357 CG ASN B 3 9.503 8.242 1.801 1.00 0.00 C ATOM 358 OD1 ASN B 3 10.595 7.725 1.937 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.409 9.449 1.314 1.00 0.00 N ATOM 0 HA ASN B 3 6.805 6.256 1.161 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.613 8.118 2.842 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.486 6.600 2.770 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.252 9.958 1.048 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.493 9.883 1.200 1.00 0.00 H new ATOM 366 N GLN B 4 5.763 8.082 -0.499 1.00 0.00 N ATOM 367 CA GLN B 4 4.914 9.189 -1.005 1.00 0.00 C ATOM 368 C GLN B 4 3.470 8.704 -1.159 1.00 0.00 C ATOM 369 O GLN B 4 3.109 7.636 -0.699 1.00 0.00 O ATOM 370 CB GLN B 4 5.452 9.633 -2.363 1.00 0.00 C ATOM 371 CG GLN B 4 6.270 10.916 -2.198 1.00 0.00 C ATOM 372 CD GLN B 4 6.263 11.697 -3.513 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.291 11.115 -4.579 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.227 13.002 -3.483 1.00 0.00 N ATOM 0 H GLN B 4 5.629 7.186 -0.968 1.00 0.00 H new ATOM 0 HA GLN B 4 4.934 10.023 -0.304 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.073 8.847 -2.794 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.627 9.803 -3.054 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.852 11.526 -1.398 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.293 10.673 -1.912 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.203 13.491 -2.588 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.222 13.532 -4.354 1.00 0.00 H new ATOM 383 N HIS B 5 2.642 9.487 -1.799 1.00 0.00 N ATOM 384 CA HIS B 5 1.226 9.089 -1.993 1.00 0.00 C ATOM 385 C HIS B 5 1.129 8.127 -3.182 1.00 0.00 C ATOM 386 O HIS B 5 1.262 8.522 -4.324 1.00 0.00 O ATOM 387 CB HIS B 5 0.382 10.336 -2.273 1.00 0.00 C ATOM 388 CG HIS B 5 0.671 11.383 -1.233 1.00 0.00 C ATOM 389 ND1 HIS B 5 -0.267 11.729 -0.282 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.783 12.148 -1.009 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.293 12.680 0.480 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.546 12.969 0.074 1.00 0.00 N ATOM 0 H HIS B 5 2.893 10.392 -2.197 1.00 0.00 H new ATOM 0 HA HIS B 5 0.857 8.595 -1.094 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.606 10.724 -3.267 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.678 10.081 -2.262 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.696 12.115 -1.585 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.199 13.156 1.316 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.185 13.652 0.482 1.00 0.00 H new ATOM 400 N LEU B 6 0.915 6.866 -2.924 1.00 0.00 N ATOM 401 CA LEU B 6 0.831 5.878 -4.047 1.00 0.00 C ATOM 402 C LEU B 6 -0.630 5.600 -4.449 1.00 0.00 C ATOM 403 O LEU B 6 -0.886 4.999 -5.469 1.00 0.00 O ATOM 404 CB LEU B 6 1.509 4.556 -3.644 1.00 0.00 C ATOM 405 CG LEU B 6 1.650 4.450 -2.121 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.263 4.375 -1.475 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.442 3.187 -1.772 1.00 0.00 C ATOM 0 H LEU B 6 0.795 6.474 -1.990 1.00 0.00 H new ATOM 0 HA LEU B 6 1.347 6.312 -4.904 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.924 3.715 -4.018 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.493 4.492 -4.109 1.00 0.00 H new ATOM 0 HG LEU B 6 2.174 5.329 -1.746 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.369 4.300 -0.393 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.303 5.273 -1.723 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -0.266 3.499 -1.849 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.544 3.109 -0.690 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.916 2.311 -2.151 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.431 3.241 -2.227 1.00 0.00 H new ATOM 419 N CYS B 7 -1.586 6.029 -3.673 1.00 0.00 N ATOM 420 CA CYS B 7 -3.016 5.781 -4.027 1.00 0.00 C ATOM 421 C CYS B 7 -3.210 4.349 -4.543 1.00 0.00 C ATOM 422 O CYS B 7 -2.323 3.530 -4.483 1.00 0.00 O ATOM 423 CB CYS B 7 -3.461 6.788 -5.086 1.00 0.00 C ATOM 424 SG CYS B 7 -4.930 7.663 -4.489 1.00 0.00 S ATOM 0 H CYS B 7 -1.440 6.543 -2.804 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.625 5.903 -3.132 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.659 7.497 -5.292 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.683 6.276 -6.022 1.00 0.00 H new ATOM 429 N GLY B 8 -4.385 4.038 -5.017 1.00 0.00 N ATOM 430 CA GLY B 8 -4.672 2.655 -5.504 1.00 0.00 C ATOM 431 C GLY B 8 -3.572 2.145 -6.444 1.00 0.00 C ATOM 432 O GLY B 8 -2.545 1.675 -6.008 1.00 0.00 O ATOM 0 H GLY B 8 -5.168 4.688 -5.089 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.764 1.981 -4.652 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.630 2.644 -6.025 1.00 0.00 H new ATOM 436 N SER B 9 -3.821 2.206 -7.727 1.00 0.00 N ATOM 437 CA SER B 9 -2.854 1.704 -8.760 1.00 0.00 C ATOM 438 C SER B 9 -1.414 1.602 -8.236 1.00 0.00 C ATOM 439 O SER B 9 -0.774 0.580 -8.380 1.00 0.00 O ATOM 440 CB SER B 9 -2.880 2.647 -9.962 1.00 0.00 C ATOM 441 OG SER B 9 -3.865 3.650 -9.751 1.00 0.00 O ATOM 0 H SER B 9 -4.680 2.594 -8.116 1.00 0.00 H new ATOM 0 HA SER B 9 -3.169 0.697 -9.036 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.901 3.106 -10.100 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.102 2.089 -10.872 1.00 0.00 H new ATOM 0 HG SER B 9 -3.883 4.258 -10.520 1.00 0.00 H new ATOM 447 N ASP B 10 -0.882 2.645 -7.664 1.00 0.00 N ATOM 448 CA ASP B 10 0.532 2.578 -7.185 1.00 0.00 C ATOM 449 C ASP B 10 0.625 1.895 -5.813 1.00 0.00 C ATOM 450 O ASP B 10 1.612 1.261 -5.502 1.00 0.00 O ATOM 451 CB ASP B 10 1.110 3.991 -7.102 1.00 0.00 C ATOM 452 CG ASP B 10 1.999 4.250 -8.320 1.00 0.00 C ATOM 453 OD1 ASP B 10 2.615 3.306 -8.790 1.00 0.00 O ATOM 454 OD2 ASP B 10 2.051 5.386 -8.760 1.00 0.00 O ATOM 0 H ASP B 10 -1.357 3.534 -7.507 1.00 0.00 H new ATOM 0 HA ASP B 10 1.107 1.984 -7.896 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.304 4.724 -7.064 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.688 4.106 -6.185 1.00 0.00 H new ATOM 459 N LEU B 11 -0.380 2.009 -4.989 1.00 0.00 N ATOM 460 CA LEU B 11 -0.308 1.350 -3.651 1.00 0.00 C ATOM 461 C LEU B 11 -0.690 -0.124 -3.791 1.00 0.00 C ATOM 462 O LEU B 11 -0.274 -0.959 -3.011 1.00 0.00 O ATOM 463 CB LEU B 11 -1.245 2.052 -2.657 1.00 0.00 C ATOM 464 CG LEU B 11 -2.692 1.597 -2.866 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.934 0.302 -2.097 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.642 2.676 -2.339 1.00 0.00 C ATOM 0 H LEU B 11 -1.240 2.524 -5.179 1.00 0.00 H new ATOM 0 HA LEU B 11 0.710 1.424 -3.269 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.933 1.831 -1.636 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.176 3.132 -2.785 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.871 1.432 -3.928 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.964 -0.022 -2.245 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.255 -0.469 -2.460 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.756 0.471 -1.035 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.674 2.356 -2.486 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.459 2.834 -1.276 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.471 3.607 -2.879 1.00 0.00 H new ATOM 478 N VAL B 12 -1.460 -0.458 -4.790 1.00 0.00 N ATOM 479 CA VAL B 12 -1.839 -1.882 -4.986 1.00 0.00 C ATOM 480 C VAL B 12 -0.705 -2.579 -5.736 1.00 0.00 C ATOM 481 O VAL B 12 -0.493 -3.770 -5.608 1.00 0.00 O ATOM 482 CB VAL B 12 -3.141 -1.971 -5.789 1.00 0.00 C ATOM 483 CG1 VAL B 12 -4.128 -0.920 -5.280 1.00 0.00 C ATOM 484 CG2 VAL B 12 -2.859 -1.722 -7.272 1.00 0.00 C ATOM 0 H VAL B 12 -1.841 0.193 -5.476 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.000 -2.366 -4.023 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.567 -2.967 -5.666 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.054 -0.984 -5.851 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.339 -1.099 -4.226 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.695 0.073 -5.399 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.790 -1.787 -7.835 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.427 -0.729 -7.399 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.159 -2.472 -7.640 1.00 0.00 H new ATOM 494 N GLU B 13 0.045 -1.832 -6.500 1.00 0.00 N ATOM 495 CA GLU B 13 1.185 -2.430 -7.237 1.00 0.00 C ATOM 496 C GLU B 13 2.256 -2.792 -6.215 1.00 0.00 C ATOM 497 O GLU B 13 2.829 -3.865 -6.247 1.00 0.00 O ATOM 498 CB GLU B 13 1.735 -1.411 -8.236 1.00 0.00 C ATOM 499 CG GLU B 13 1.147 -1.687 -9.621 1.00 0.00 C ATOM 500 CD GLU B 13 2.235 -2.249 -10.537 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.349 -1.757 -10.472 1.00 0.00 O ATOM 502 OE2 GLU B 13 1.937 -3.163 -11.288 1.00 0.00 O ATOM 0 H GLU B 13 -0.086 -0.831 -6.643 1.00 0.00 H new ATOM 0 HA GLU B 13 0.871 -3.318 -7.786 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.482 -0.400 -7.917 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.823 -1.472 -8.272 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.322 -2.395 -9.543 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.740 -0.769 -10.044 1.00 0.00 H new ATOM 509 N ALA B 14 2.505 -1.912 -5.282 1.00 0.00 N ATOM 510 CA ALA B 14 3.507 -2.216 -4.231 1.00 0.00 C ATOM 511 C ALA B 14 2.966 -3.380 -3.407 1.00 0.00 C ATOM 512 O ALA B 14 3.697 -4.241 -2.965 1.00 0.00 O ATOM 513 CB ALA B 14 3.704 -0.993 -3.333 1.00 0.00 C ATOM 0 H ALA B 14 2.057 -0.999 -5.206 1.00 0.00 H new ATOM 0 HA ALA B 14 4.468 -2.473 -4.677 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.441 -1.222 -2.563 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.055 -0.154 -3.933 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.757 -0.731 -2.862 1.00 0.00 H new ATOM 519 N LEU B 15 1.672 -3.418 -3.227 1.00 0.00 N ATOM 520 CA LEU B 15 1.046 -4.523 -2.463 1.00 0.00 C ATOM 521 C LEU B 15 1.493 -5.851 -3.072 1.00 0.00 C ATOM 522 O LEU B 15 1.587 -6.859 -2.399 1.00 0.00 O ATOM 523 CB LEU B 15 -0.477 -4.385 -2.590 1.00 0.00 C ATOM 524 CG LEU B 15 -1.074 -3.559 -1.436 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.667 -4.500 -0.388 1.00 0.00 C ATOM 526 CD2 LEU B 15 -0.009 -2.683 -0.771 1.00 0.00 C ATOM 0 H LEU B 15 1.019 -2.720 -3.583 1.00 0.00 H new ATOM 0 HA LEU B 15 1.338 -4.488 -1.413 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.721 -3.911 -3.541 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.932 -5.375 -2.602 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.849 -2.913 -1.849 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.090 -3.915 0.429 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.451 -5.105 -0.844 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.884 -5.152 -0.000 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.462 -2.112 0.040 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.784 -3.315 -0.371 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.410 -1.997 -1.508 1.00 0.00 H new ATOM 538 N TYR B 16 1.776 -5.852 -4.346 1.00 0.00 N ATOM 539 CA TYR B 16 2.225 -7.103 -5.013 1.00 0.00 C ATOM 540 C TYR B 16 3.710 -7.321 -4.715 1.00 0.00 C ATOM 541 O TYR B 16 4.076 -8.173 -3.930 1.00 0.00 O ATOM 542 CB TYR B 16 2.009 -6.972 -6.526 1.00 0.00 C ATOM 543 CG TYR B 16 2.843 -7.997 -7.259 1.00 0.00 C ATOM 544 CD1 TYR B 16 2.579 -9.363 -7.098 1.00 0.00 C ATOM 545 CD2 TYR B 16 3.883 -7.579 -8.102 1.00 0.00 C ATOM 546 CE1 TYR B 16 3.352 -10.311 -7.779 1.00 0.00 C ATOM 547 CE2 TYR B 16 4.657 -8.529 -8.782 1.00 0.00 C ATOM 548 CZ TYR B 16 4.392 -9.895 -8.621 1.00 0.00 C ATOM 549 OH TYR B 16 5.154 -10.830 -9.291 1.00 0.00 O ATOM 0 H TYR B 16 1.715 -5.036 -4.955 1.00 0.00 H new ATOM 0 HA TYR B 16 1.653 -7.953 -4.641 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.955 -7.112 -6.764 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.280 -5.969 -6.855 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.779 -9.685 -6.448 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.087 -6.526 -8.227 1.00 0.00 H new ATOM 0 HE1 TYR B 16 3.147 -11.364 -7.655 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.458 -8.208 -9.431 1.00 0.00 H new ATOM 0 HH TYR B 16 5.831 -10.373 -9.833 1.00 0.00 H new ATOM 559 N LEU B 17 4.566 -6.557 -5.335 1.00 0.00 N ATOM 560 CA LEU B 17 6.016 -6.718 -5.092 1.00 0.00 C ATOM 561 C LEU B 17 6.294 -6.699 -3.584 1.00 0.00 C ATOM 562 O LEU B 17 7.313 -7.177 -3.127 1.00 0.00 O ATOM 563 CB LEU B 17 6.767 -5.581 -5.793 1.00 0.00 C ATOM 564 CG LEU B 17 6.747 -4.327 -4.923 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.121 -4.123 -4.284 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.400 -3.113 -5.787 1.00 0.00 C ATOM 0 H LEU B 17 4.317 -5.826 -6.002 1.00 0.00 H new ATOM 0 HA LEU B 17 6.358 -7.673 -5.492 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.796 -5.881 -5.989 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.307 -5.371 -6.758 1.00 0.00 H new ATOM 0 HG LEU B 17 5.998 -4.442 -4.139 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.104 -3.227 -3.663 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.367 -4.987 -3.667 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.872 -4.009 -5.065 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.385 -2.217 -5.166 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.148 -2.999 -6.572 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.419 -3.257 -6.239 1.00 0.00 H new ATOM 578 N VAL B 18 5.395 -6.153 -2.808 1.00 0.00 N ATOM 579 CA VAL B 18 5.613 -6.112 -1.336 1.00 0.00 C ATOM 580 C VAL B 18 5.108 -7.412 -0.707 1.00 0.00 C ATOM 581 O VAL B 18 5.877 -8.243 -0.267 1.00 0.00 O ATOM 582 CB VAL B 18 4.843 -4.941 -0.725 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.933 -5.027 0.793 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.441 -3.609 -1.187 1.00 0.00 C ATOM 0 H VAL B 18 4.522 -5.735 -3.131 1.00 0.00 H new ATOM 0 HA VAL B 18 6.679 -5.991 -1.142 1.00 0.00 H new ATOM 0 HB VAL B 18 3.803 -4.993 -1.047 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.386 -4.195 1.238 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.499 -5.968 1.130 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.978 -4.979 1.099 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.881 -2.786 -0.743 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.483 -3.550 -0.874 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.384 -3.542 -2.273 1.00 0.00 H new