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 5 GLN : amide:sc= 0 K(o=-1.2,f=-2.5!) USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 15 GLN : amide:sc= -1.16 K(o=-1.2,f=-3.6!) USER MOD Set 1.4: A 19 TYR OH : rot 180:sc= 0 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 149:sc= 0.535 USER MOD Single : A 18 ASN : amide:sc= -0.407 K(o=-0.41,f=-3.6!) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.0399 X(o=-0.04,f=-0.28) USER MOD Single : B 4 GLN : amide:sc= -0.0682 K(o=-0.068,f=-0.86) USER MOD Single : B 5 HIS : no HD1:sc= -4.65! C(o=-4.7!,f=-9!) USER MOD Single : B 9 SER OG : rot 180:sc=0.000553 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.916 2.594 3.050 1.00 0.00 N ATOM 11 CA ILE A 2 -5.472 2.644 2.692 1.00 0.00 C ATOM 12 C ILE A 2 -5.157 3.997 2.050 1.00 0.00 C ATOM 13 O ILE A 2 -4.315 4.738 2.516 1.00 0.00 O ATOM 14 CB ILE A 2 -5.155 1.529 1.695 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.548 0.176 2.291 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.660 1.530 1.389 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.294 -0.923 1.257 1.00 0.00 C ATOM 0 HA ILE A 2 -4.870 2.513 3.591 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.718 1.698 0.777 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.970 -0.018 3.195 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.599 0.184 2.580 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.434 0.735 0.678 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.377 2.491 0.961 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.100 1.364 2.309 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.573 -1.889 1.677 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.891 -0.729 0.366 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.237 -0.934 0.990 1.00 0.00 H new ATOM 29 N VAL A 3 -5.826 4.320 0.976 1.00 0.00 N ATOM 30 CA VAL A 3 -5.571 5.617 0.293 1.00 0.00 C ATOM 31 C VAL A 3 -5.432 6.732 1.335 1.00 0.00 C ATOM 32 O VAL A 3 -4.695 7.679 1.146 1.00 0.00 O ATOM 33 CB VAL A 3 -6.734 5.933 -0.647 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.517 5.221 -1.984 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.041 5.446 -0.018 1.00 0.00 C ATOM 0 H VAL A 3 -6.541 3.737 0.542 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.648 5.548 -0.282 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.787 7.009 -0.813 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.346 5.446 -2.655 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.584 5.564 -2.432 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.466 4.145 -1.819 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.872 5.670 -0.687 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.987 4.370 0.146 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.196 5.951 0.936 1.00 0.00 H new ATOM 45 N GLU A 4 -6.137 6.628 2.430 1.00 0.00 N ATOM 46 CA GLU A 4 -6.047 7.681 3.480 1.00 0.00 C ATOM 47 C GLU A 4 -4.586 8.091 3.674 1.00 0.00 C ATOM 48 O GLU A 4 -4.238 9.249 3.563 1.00 0.00 O ATOM 49 CB GLU A 4 -6.603 7.137 4.797 1.00 0.00 C ATOM 50 CG GLU A 4 -7.842 7.942 5.199 1.00 0.00 C ATOM 51 CD GLU A 4 -7.946 7.994 6.723 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.430 7.032 7.298 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.541 8.995 7.292 1.00 0.00 O ATOM 0 H GLU A 4 -6.772 5.858 2.642 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.628 8.550 3.170 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.860 6.083 4.688 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.845 7.201 5.578 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.779 8.952 4.794 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.738 7.485 4.778 1.00 0.00 H new ATOM 60 N GLN A 5 -3.723 7.153 3.956 1.00 0.00 N ATOM 61 CA GLN A 5 -2.288 7.504 4.147 1.00 0.00 C ATOM 62 C GLN A 5 -1.495 7.063 2.918 1.00 0.00 C ATOM 63 O GLN A 5 -0.411 7.548 2.658 1.00 0.00 O ATOM 64 CB GLN A 5 -1.738 6.799 5.387 1.00 0.00 C ATOM 65 CG GLN A 5 -2.799 6.789 6.490 1.00 0.00 C ATOM 66 CD GLN A 5 -2.189 6.218 7.771 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.069 5.747 7.768 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.884 6.237 8.876 1.00 0.00 N ATOM 0 H GLN A 5 -3.948 6.164 4.062 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.196 8.582 4.280 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.449 5.778 5.138 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.840 7.308 5.738 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.166 7.800 6.667 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.655 6.189 6.182 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.824 6.632 8.880 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.487 5.857 9.735 1.00 0.00 H new ATOM 77 N CYS A 6 -2.033 6.154 2.156 1.00 0.00 N ATOM 78 CA CYS A 6 -1.320 5.687 0.936 1.00 0.00 C ATOM 79 C CYS A 6 -1.708 6.578 -0.243 1.00 0.00 C ATOM 80 O CYS A 6 -1.603 6.189 -1.387 1.00 0.00 O ATOM 81 CB CYS A 6 -1.720 4.239 0.633 1.00 0.00 C ATOM 82 SG CYS A 6 -0.439 3.077 1.189 1.00 0.00 S ATOM 0 H CYS A 6 -2.937 5.713 2.326 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.243 5.739 1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.664 4.008 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.883 4.120 -0.438 1.00 0.00 H new ATOM 87 N CYS A 7 -2.151 7.774 0.027 1.00 0.00 N ATOM 88 CA CYS A 7 -2.541 8.694 -1.076 1.00 0.00 C ATOM 89 C CYS A 7 -2.711 10.105 -0.515 1.00 0.00 C ATOM 90 O CYS A 7 -2.365 11.082 -1.149 1.00 0.00 O ATOM 91 CB CYS A 7 -3.862 8.228 -1.686 1.00 0.00 C ATOM 92 SG CYS A 7 -4.131 9.089 -3.258 1.00 0.00 S ATOM 0 H CYS A 7 -2.260 8.155 0.967 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.768 8.694 -1.844 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.841 7.150 -1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.685 8.432 -1.001 1.00 0.00 H new ATOM 97 N THR A 8 -3.235 10.215 0.675 1.00 0.00 N ATOM 98 CA THR A 8 -3.423 11.557 1.288 1.00 0.00 C ATOM 99 C THR A 8 -2.247 11.824 2.235 1.00 0.00 C ATOM 100 O THR A 8 -1.999 12.943 2.638 1.00 0.00 O ATOM 101 CB THR A 8 -4.772 11.579 2.040 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.730 12.272 1.252 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.641 12.278 3.400 1.00 0.00 C ATOM 0 H THR A 8 -3.541 9.430 1.250 1.00 0.00 H new ATOM 0 HA THR A 8 -3.445 12.339 0.529 1.00 0.00 H new ATOM 0 HB THR A 8 -5.087 10.550 2.212 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.590 12.289 1.722 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.607 12.277 3.904 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.911 11.748 4.013 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.311 13.306 3.250 1.00 0.00 H new ATOM 111 N SER A 9 -1.523 10.797 2.585 1.00 0.00 N ATOM 112 CA SER A 9 -0.360 10.970 3.498 1.00 0.00 C ATOM 113 C SER A 9 0.882 10.353 2.853 1.00 0.00 C ATOM 114 O SER A 9 1.027 10.343 1.647 1.00 0.00 O ATOM 115 CB SER A 9 -0.653 10.264 4.820 1.00 0.00 C ATOM 116 OG SER A 9 -0.087 11.013 5.889 1.00 0.00 O ATOM 0 H SER A 9 -1.689 9.839 2.275 1.00 0.00 H new ATOM 0 HA SER A 9 -0.186 12.030 3.681 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.729 10.164 4.961 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.238 9.256 4.807 1.00 0.00 H new ATOM 0 HG SER A 9 -0.275 10.563 6.739 1.00 0.00 H new ATOM 122 N ILE A 10 1.778 9.834 3.645 1.00 0.00 N ATOM 123 CA ILE A 10 3.006 9.215 3.076 1.00 0.00 C ATOM 124 C ILE A 10 2.995 7.715 3.370 1.00 0.00 C ATOM 125 O ILE A 10 2.954 7.297 4.510 1.00 0.00 O ATOM 126 CB ILE A 10 4.236 9.854 3.719 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.306 11.330 3.324 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.500 9.139 3.238 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.188 11.458 1.803 1.00 0.00 C ATOM 0 H ILE A 10 1.712 9.812 4.663 1.00 0.00 H new ATOM 0 HA ILE A 10 3.036 9.374 1.998 1.00 0.00 H new ATOM 0 HB ILE A 10 4.163 9.767 4.803 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.504 11.886 3.810 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.246 11.764 3.664 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.375 9.598 3.699 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.452 8.087 3.518 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.575 9.223 2.154 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.238 12.510 1.521 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.006 10.916 1.328 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.236 11.039 1.475 1.00 0.00 H new ATOM 141 N CYS A 11 3.028 6.900 2.352 1.00 0.00 N ATOM 142 CA CYS A 11 3.015 5.427 2.581 1.00 0.00 C ATOM 143 C CYS A 11 4.409 4.855 2.322 1.00 0.00 C ATOM 144 O CYS A 11 5.027 5.134 1.313 1.00 0.00 O ATOM 145 CB CYS A 11 2.011 4.774 1.630 1.00 0.00 C ATOM 146 SG CYS A 11 0.643 4.065 2.581 1.00 0.00 S ATOM 0 H CYS A 11 3.063 7.189 1.374 1.00 0.00 H new ATOM 0 HA CYS A 11 2.727 5.223 3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.631 5.512 0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.502 3.996 1.045 1.00 0.00 H new ATOM 151 N SER A 12 4.913 4.060 3.226 1.00 0.00 N ATOM 152 CA SER A 12 6.265 3.478 3.030 1.00 0.00 C ATOM 153 C SER A 12 6.162 1.954 2.928 1.00 0.00 C ATOM 154 O SER A 12 5.085 1.389 2.920 1.00 0.00 O ATOM 155 CB SER A 12 7.148 3.851 4.216 1.00 0.00 C ATOM 156 OG SER A 12 6.326 4.219 5.317 1.00 0.00 O ATOM 0 H SER A 12 4.445 3.790 4.091 1.00 0.00 H new ATOM 0 HA SER A 12 6.700 3.870 2.110 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.785 3.010 4.488 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.807 4.676 3.948 1.00 0.00 H new ATOM 0 HG SER A 12 6.778 3.986 6.155 1.00 0.00 H new ATOM 162 N LEU A 13 7.281 1.287 2.845 1.00 0.00 N ATOM 163 CA LEU A 13 7.268 -0.199 2.736 1.00 0.00 C ATOM 164 C LEU A 13 6.756 -0.816 4.039 1.00 0.00 C ATOM 165 O LEU A 13 6.266 -1.928 4.057 1.00 0.00 O ATOM 166 CB LEU A 13 8.687 -0.692 2.463 1.00 0.00 C ATOM 167 CG LEU A 13 8.655 -1.726 1.337 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.897 -2.969 1.804 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.953 -1.131 0.113 1.00 0.00 C ATOM 0 H LEU A 13 8.209 1.711 2.848 1.00 0.00 H new ATOM 0 HA LEU A 13 6.608 -0.495 1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.328 0.145 2.186 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.111 -1.133 3.365 1.00 0.00 H new ATOM 0 HG LEU A 13 9.676 -2.001 1.072 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.875 -3.705 1.000 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.398 -3.395 2.673 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.877 -2.694 2.072 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.931 -1.869 -0.689 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.933 -0.853 0.378 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.495 -0.247 -0.223 1.00 0.00 H new ATOM 181 N TYR A 14 6.867 -0.114 5.132 1.00 0.00 N ATOM 182 CA TYR A 14 6.385 -0.679 6.423 1.00 0.00 C ATOM 183 C TYR A 14 4.865 -0.490 6.529 1.00 0.00 C ATOM 184 O TYR A 14 4.171 -1.289 7.127 1.00 0.00 O ATOM 185 CB TYR A 14 7.101 0.023 7.590 1.00 0.00 C ATOM 186 CG TYR A 14 6.365 1.285 7.983 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.207 1.200 8.768 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.840 2.536 7.567 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.523 2.365 9.135 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.155 3.703 7.936 1.00 0.00 C ATOM 191 CZ TYR A 14 4.996 3.617 8.720 1.00 0.00 C ATOM 192 OH TYR A 14 4.321 4.764 9.081 1.00 0.00 O ATOM 0 H TYR A 14 7.269 0.822 5.188 1.00 0.00 H new ATOM 0 HA TYR A 14 6.608 -1.745 6.467 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.162 -0.651 8.445 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.124 0.266 7.303 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.842 0.236 9.090 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.733 2.602 6.963 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.630 2.299 9.739 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.520 4.668 7.616 1.00 0.00 H new ATOM 0 HH TYR A 14 4.783 5.545 8.712 1.00 0.00 H new ATOM 202 N GLN A 15 4.345 0.558 5.950 1.00 0.00 N ATOM 203 CA GLN A 15 2.876 0.796 6.017 1.00 0.00 C ATOM 204 C GLN A 15 2.150 -0.264 5.194 1.00 0.00 C ATOM 205 O GLN A 15 1.196 -0.864 5.647 1.00 0.00 O ATOM 206 CB GLN A 15 2.556 2.188 5.467 1.00 0.00 C ATOM 207 CG GLN A 15 2.354 3.164 6.630 1.00 0.00 C ATOM 208 CD GLN A 15 1.901 4.522 6.091 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.904 4.614 5.402 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.595 5.589 6.379 1.00 0.00 N ATOM 0 H GLN A 15 4.875 1.260 5.433 1.00 0.00 H new ATOM 0 HA GLN A 15 2.545 0.736 7.054 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.368 2.533 4.826 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.658 2.149 4.851 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.610 2.770 7.323 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.283 3.275 7.189 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.432 5.512 6.957 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.301 6.500 6.026 1.00 0.00 H new ATOM 219 N LEU A 16 2.588 -0.514 3.990 1.00 0.00 N ATOM 220 CA LEU A 16 1.908 -1.542 3.176 1.00 0.00 C ATOM 221 C LEU A 16 2.323 -2.920 3.694 1.00 0.00 C ATOM 222 O LEU A 16 1.645 -3.906 3.480 1.00 0.00 O ATOM 223 CB LEU A 16 2.268 -1.327 1.692 1.00 0.00 C ATOM 224 CG LEU A 16 3.368 -2.286 1.210 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.558 -2.218 2.160 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.828 -3.719 1.154 1.00 0.00 C ATOM 0 H LEU A 16 3.381 -0.052 3.544 1.00 0.00 H new ATOM 0 HA LEU A 16 0.824 -1.468 3.258 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.376 -1.465 1.081 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.598 -0.298 1.546 1.00 0.00 H new ATOM 0 HG LEU A 16 3.687 -1.990 0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.337 -2.899 1.817 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.949 -1.201 2.182 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.240 -2.506 3.162 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.615 -4.391 0.811 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.498 -4.023 2.148 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.986 -3.764 0.463 1.00 0.00 H new ATOM 238 N GLU A 17 3.419 -2.991 4.403 1.00 0.00 N ATOM 239 CA GLU A 17 3.852 -4.296 4.961 1.00 0.00 C ATOM 240 C GLU A 17 2.833 -4.678 6.021 1.00 0.00 C ATOM 241 O GLU A 17 2.493 -5.830 6.206 1.00 0.00 O ATOM 242 CB GLU A 17 5.241 -4.157 5.585 1.00 0.00 C ATOM 243 CG GLU A 17 6.296 -4.690 4.612 1.00 0.00 C ATOM 244 CD GLU A 17 6.532 -6.179 4.876 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.336 -6.600 6.004 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.906 -6.874 3.946 1.00 0.00 O ATOM 0 H GLU A 17 4.028 -2.201 4.617 1.00 0.00 H new ATOM 0 HA GLU A 17 3.910 -5.060 4.186 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.443 -3.112 5.819 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.286 -4.709 6.524 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.966 -4.540 3.584 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.228 -4.137 4.731 1.00 0.00 H new ATOM 253 N ASN A 18 2.313 -3.688 6.684 1.00 0.00 N ATOM 254 CA ASN A 18 1.270 -3.924 7.708 1.00 0.00 C ATOM 255 C ASN A 18 -0.039 -4.197 6.975 1.00 0.00 C ATOM 256 O ASN A 18 -0.928 -4.863 7.471 1.00 0.00 O ATOM 257 CB ASN A 18 1.132 -2.672 8.574 1.00 0.00 C ATOM 258 CG ASN A 18 1.857 -2.887 9.903 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.383 -3.953 10.157 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.908 -1.913 10.770 1.00 0.00 N ATOM 0 H ASN A 18 2.573 -2.710 6.556 1.00 0.00 H new ATOM 0 HA ASN A 18 1.528 -4.768 8.348 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.551 -1.810 8.055 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.079 -2.455 8.753 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.389 -2.047 11.660 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.467 -1.018 10.558 1.00 0.00 H new ATOM 267 N TYR A 19 -0.145 -3.691 5.777 1.00 0.00 N ATOM 268 CA TYR A 19 -1.367 -3.909 4.963 1.00 0.00 C ATOM 269 C TYR A 19 -1.348 -5.339 4.420 1.00 0.00 C ATOM 270 O TYR A 19 -2.375 -5.926 4.143 1.00 0.00 O ATOM 271 CB TYR A 19 -1.366 -2.917 3.795 1.00 0.00 C ATOM 272 CG TYR A 19 -1.573 -1.504 4.303 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.921 -1.270 5.644 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.414 -0.422 3.425 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.108 0.042 6.101 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.602 0.888 3.883 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.949 1.119 5.221 1.00 0.00 C ATOM 278 OH TYR A 19 -2.132 2.411 5.671 1.00 0.00 O ATOM 0 H TYR A 19 0.575 -3.128 5.324 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.260 -3.759 5.570 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.421 -2.982 3.255 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.155 -3.176 3.089 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.044 -2.101 6.323 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.146 -0.599 2.394 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.375 0.222 7.132 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.480 1.720 3.205 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.982 3.039 4.933 1.00 0.00 H new ATOM 288 N CYS A 20 -0.179 -5.901 4.266 1.00 0.00 N ATOM 289 CA CYS A 20 -0.075 -7.291 3.742 1.00 0.00 C ATOM 290 C CYS A 20 0.159 -8.261 4.902 1.00 0.00 C ATOM 291 O CYS A 20 0.604 -7.876 5.966 1.00 0.00 O ATOM 292 CB CYS A 20 1.102 -7.374 2.769 1.00 0.00 C ATOM 293 SG CYS A 20 0.927 -8.839 1.724 1.00 0.00 S ATOM 0 H CYS A 20 0.712 -5.454 4.482 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.999 -7.557 3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.139 -6.477 2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.040 -7.420 3.321 1.00 0.00 H new ATOM 0 HG CYS A 20 1.928 -8.904 0.897 1.00 0.00 H new ATOM 352 N ASN B 3 8.139 7.012 -0.053 1.00 0.00 N ATOM 353 CA ASN B 3 7.388 7.777 0.982 1.00 0.00 C ATOM 354 C ASN B 3 6.520 8.837 0.300 1.00 0.00 C ATOM 355 O ASN B 3 6.526 9.993 0.674 1.00 0.00 O ATOM 356 CB ASN B 3 8.376 8.460 1.929 1.00 0.00 C ATOM 357 CG ASN B 3 9.210 7.400 2.652 1.00 0.00 C ATOM 358 OD1 ASN B 3 10.051 6.760 2.054 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.013 7.186 3.924 1.00 0.00 N ATOM 0 HA ASN B 3 6.754 7.096 1.549 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.028 9.131 1.369 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.838 9.071 2.654 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.565 6.482 4.414 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.307 7.723 4.428 1.00 0.00 H new ATOM 366 N GLN B 4 5.778 8.454 -0.702 1.00 0.00 N ATOM 367 CA GLN B 4 4.918 9.433 -1.412 1.00 0.00 C ATOM 368 C GLN B 4 3.479 8.911 -1.470 1.00 0.00 C ATOM 369 O GLN B 4 3.143 7.912 -0.860 1.00 0.00 O ATOM 370 CB GLN B 4 5.450 9.617 -2.832 1.00 0.00 C ATOM 371 CG GLN B 4 6.263 10.911 -2.919 1.00 0.00 C ATOM 372 CD GLN B 4 7.645 10.689 -2.302 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.267 9.671 -2.528 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.154 11.606 -1.524 1.00 0.00 N ATOM 0 H GLN B 4 5.732 7.500 -1.059 1.00 0.00 H new ATOM 0 HA GLN B 4 4.931 10.386 -0.883 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.073 8.766 -3.110 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.621 9.650 -3.539 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.363 11.221 -3.959 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.744 11.714 -2.396 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.632 12.461 -1.334 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.074 11.467 -1.106 1.00 0.00 H new ATOM 383 N HIS B 5 2.630 9.586 -2.197 1.00 0.00 N ATOM 384 CA HIS B 5 1.217 9.150 -2.309 1.00 0.00 C ATOM 385 C HIS B 5 1.072 8.173 -3.480 1.00 0.00 C ATOM 386 O HIS B 5 1.108 8.562 -4.630 1.00 0.00 O ATOM 387 CB HIS B 5 0.329 10.372 -2.546 1.00 0.00 C ATOM 388 CG HIS B 5 0.675 11.443 -1.550 1.00 0.00 C ATOM 389 ND1 HIS B 5 -0.016 11.572 -0.363 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.633 12.419 -1.573 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.534 12.604 0.291 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.546 13.155 -0.409 1.00 0.00 N ATOM 0 H HIS B 5 2.862 10.429 -2.722 1.00 0.00 H new ATOM 0 HA HIS B 5 0.914 8.653 -1.388 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.469 10.745 -3.561 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.721 10.096 -2.449 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.341 12.586 -2.371 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.207 12.952 1.260 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.125 13.949 -0.136 1.00 0.00 H new ATOM 400 N LEU B 6 0.920 6.907 -3.199 1.00 0.00 N ATOM 401 CA LEU B 6 0.785 5.907 -4.305 1.00 0.00 C ATOM 402 C LEU B 6 -0.693 5.618 -4.620 1.00 0.00 C ATOM 403 O LEU B 6 -1.005 5.006 -5.619 1.00 0.00 O ATOM 404 CB LEU B 6 1.488 4.591 -3.927 1.00 0.00 C ATOM 405 CG LEU B 6 1.701 4.495 -2.412 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.347 4.429 -1.700 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.503 3.232 -2.092 1.00 0.00 C ATOM 0 H LEU B 6 0.883 6.520 -2.256 1.00 0.00 H new ATOM 0 HA LEU B 6 1.255 6.333 -5.191 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.891 3.745 -4.268 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.449 4.529 -4.437 1.00 0.00 H new ATOM 0 HG LEU B 6 2.246 5.375 -2.069 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.505 4.361 -0.624 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.227 5.327 -1.926 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -0.202 3.552 -2.042 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.656 3.161 -1.015 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.956 2.356 -2.439 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.470 3.278 -2.594 1.00 0.00 H new ATOM 419 N CYS B 7 -1.604 6.052 -3.793 1.00 0.00 N ATOM 420 CA CYS B 7 -3.049 5.795 -4.065 1.00 0.00 C ATOM 421 C CYS B 7 -3.264 4.353 -4.540 1.00 0.00 C ATOM 422 O CYS B 7 -2.370 3.539 -4.517 1.00 0.00 O ATOM 423 CB CYS B 7 -3.550 6.777 -5.124 1.00 0.00 C ATOM 424 SG CYS B 7 -4.964 7.697 -4.463 1.00 0.00 S ATOM 0 H CYS B 7 -1.411 6.575 -2.939 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.612 5.937 -3.142 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.753 7.465 -5.405 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.840 6.240 -6.027 1.00 0.00 H new ATOM 429 N GLY B 8 -4.463 4.030 -4.940 1.00 0.00 N ATOM 430 CA GLY B 8 -4.769 2.641 -5.389 1.00 0.00 C ATOM 431 C GLY B 8 -3.714 2.119 -6.371 1.00 0.00 C ATOM 432 O GLY B 8 -2.699 1.585 -5.977 1.00 0.00 O ATOM 0 H GLY B 8 -5.252 4.675 -4.975 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.819 1.981 -4.523 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.750 2.619 -5.863 1.00 0.00 H new ATOM 436 N SER B 9 -3.985 2.240 -7.644 1.00 0.00 N ATOM 437 CA SER B 9 -3.061 1.731 -8.709 1.00 0.00 C ATOM 438 C SER B 9 -1.609 1.597 -8.226 1.00 0.00 C ATOM 439 O SER B 9 -1.010 0.547 -8.344 1.00 0.00 O ATOM 440 CB SER B 9 -3.102 2.685 -9.900 1.00 0.00 C ATOM 441 OG SER B 9 -4.441 2.803 -10.362 1.00 0.00 O ATOM 0 H SER B 9 -4.831 2.682 -8.002 1.00 0.00 H new ATOM 0 HA SER B 9 -3.404 0.734 -8.987 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.718 3.663 -9.610 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.461 2.314 -10.700 1.00 0.00 H new ATOM 0 HG SER B 9 -4.471 3.416 -11.126 1.00 0.00 H new ATOM 447 N ASP B 10 -1.023 2.647 -7.723 1.00 0.00 N ATOM 448 CA ASP B 10 0.402 2.553 -7.286 1.00 0.00 C ATOM 449 C ASP B 10 0.525 1.899 -5.903 1.00 0.00 C ATOM 450 O ASP B 10 1.542 1.312 -5.586 1.00 0.00 O ATOM 451 CB ASP B 10 1.015 3.954 -7.253 1.00 0.00 C ATOM 452 CG ASP B 10 1.864 4.167 -8.508 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.340 3.978 -9.593 1.00 0.00 O ATOM 454 OD2 ASP B 10 3.024 4.517 -8.362 1.00 0.00 O ATOM 0 H ASP B 10 -1.462 3.559 -7.595 1.00 0.00 H new ATOM 0 HA ASP B 10 0.938 1.927 -8.000 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.228 4.706 -7.201 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.629 4.073 -6.360 1.00 0.00 H new ATOM 459 N LEU B 11 -0.479 1.986 -5.072 1.00 0.00 N ATOM 460 CA LEU B 11 -0.359 1.353 -3.724 1.00 0.00 C ATOM 461 C LEU B 11 -0.721 -0.130 -3.817 1.00 0.00 C ATOM 462 O LEU B 11 -0.277 -0.933 -3.021 1.00 0.00 O ATOM 463 CB LEU B 11 -1.263 2.068 -2.707 1.00 0.00 C ATOM 464 CG LEU B 11 -2.719 1.622 -2.864 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.939 0.321 -2.099 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.640 2.704 -2.291 1.00 0.00 C ATOM 0 H LEU B 11 -1.363 2.459 -5.262 1.00 0.00 H new ATOM 0 HA LEU B 11 0.671 1.445 -3.381 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.920 1.854 -1.695 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.192 3.147 -2.846 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.941 1.466 -3.920 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.976 0.004 -2.211 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.279 -0.450 -2.495 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.720 0.478 -1.043 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.679 2.392 -2.400 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.414 2.852 -1.235 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.483 3.638 -2.830 1.00 0.00 H new ATOM 478 N VAL B 12 -1.488 -0.512 -4.801 1.00 0.00 N ATOM 479 CA VAL B 12 -1.823 -1.959 -4.945 1.00 0.00 C ATOM 480 C VAL B 12 -0.673 -2.625 -5.699 1.00 0.00 C ATOM 481 O VAL B 12 -0.398 -3.796 -5.532 1.00 0.00 O ATOM 482 CB VAL B 12 -3.156 -2.144 -5.700 1.00 0.00 C ATOM 483 CG1 VAL B 12 -3.381 -0.985 -6.668 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.147 -3.460 -6.491 1.00 0.00 C ATOM 0 H VAL B 12 -1.893 0.106 -5.504 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.948 -2.417 -3.964 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.961 -2.168 -4.965 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.325 -1.128 -7.194 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.414 -0.048 -6.112 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.565 -0.950 -7.390 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.095 -3.575 -7.017 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.330 -3.445 -7.213 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.010 -4.296 -5.805 1.00 0.00 H new ATOM 494 N GLU B 13 0.023 -1.871 -6.508 1.00 0.00 N ATOM 495 CA GLU B 13 1.176 -2.443 -7.246 1.00 0.00 C ATOM 496 C GLU B 13 2.268 -2.764 -6.230 1.00 0.00 C ATOM 497 O GLU B 13 2.807 -3.855 -6.199 1.00 0.00 O ATOM 498 CB GLU B 13 1.692 -1.420 -8.259 1.00 0.00 C ATOM 499 CG GLU B 13 1.165 -1.770 -9.652 1.00 0.00 C ATOM 500 CD GLU B 13 1.829 -0.866 -10.692 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.037 -0.955 -10.840 1.00 0.00 O ATOM 502 OE2 GLU B 13 1.118 -0.100 -11.322 1.00 0.00 O ATOM 0 H GLU B 13 -0.161 -0.884 -6.687 1.00 0.00 H new ATOM 0 HA GLU B 13 0.881 -3.345 -7.782 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.368 -0.418 -7.977 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.782 -1.413 -8.262 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.372 -2.816 -9.879 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.083 -1.645 -9.685 1.00 0.00 H new ATOM 509 N ALA B 14 2.576 -1.827 -5.371 1.00 0.00 N ATOM 510 CA ALA B 14 3.606 -2.086 -4.332 1.00 0.00 C ATOM 511 C ALA B 14 3.118 -3.255 -3.481 1.00 0.00 C ATOM 512 O ALA B 14 3.884 -4.091 -3.043 1.00 0.00 O ATOM 513 CB ALA B 14 3.771 -0.844 -3.456 1.00 0.00 C ATOM 0 H ALA B 14 2.158 -0.897 -5.347 1.00 0.00 H new ATOM 0 HA ALA B 14 4.567 -2.320 -4.790 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.527 -1.034 -2.694 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.083 -0.002 -4.074 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.821 -0.609 -2.975 1.00 0.00 H new ATOM 519 N LEU B 15 1.833 -3.322 -3.265 1.00 0.00 N ATOM 520 CA LEU B 15 1.253 -4.428 -2.470 1.00 0.00 C ATOM 521 C LEU B 15 1.670 -5.760 -3.096 1.00 0.00 C ATOM 522 O LEU B 15 1.799 -6.761 -2.424 1.00 0.00 O ATOM 523 CB LEU B 15 -0.274 -4.292 -2.511 1.00 0.00 C ATOM 524 CG LEU B 15 -0.802 -3.442 -1.340 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.349 -4.362 -0.251 1.00 0.00 C ATOM 526 CD2 LEU B 15 0.312 -2.566 -0.747 1.00 0.00 C ATOM 0 H LEU B 15 1.155 -2.644 -3.613 1.00 0.00 H new ATOM 0 HA LEU B 15 1.604 -4.391 -1.439 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.574 -3.837 -3.455 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.729 -5.282 -2.476 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.592 -2.792 -1.717 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.723 -3.762 0.578 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.161 -4.965 -0.658 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.554 -5.017 0.105 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.089 -1.977 0.078 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.118 -3.201 -0.381 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.698 -1.898 -1.517 1.00 0.00 H new ATOM 538 N TYR B 16 1.886 -5.773 -4.382 1.00 0.00 N ATOM 539 CA TYR B 16 2.299 -7.033 -5.057 1.00 0.00 C ATOM 540 C TYR B 16 3.789 -7.274 -4.800 1.00 0.00 C ATOM 541 O TYR B 16 4.166 -8.116 -4.011 1.00 0.00 O ATOM 542 CB TYR B 16 2.045 -6.908 -6.565 1.00 0.00 C ATOM 543 CG TYR B 16 2.824 -7.969 -7.310 1.00 0.00 C ATOM 544 CD1 TYR B 16 2.342 -9.284 -7.365 1.00 0.00 C ATOM 545 CD2 TYR B 16 4.029 -7.638 -7.945 1.00 0.00 C ATOM 546 CE1 TYR B 16 3.066 -10.267 -8.051 1.00 0.00 C ATOM 547 CE2 TYR B 16 4.752 -8.621 -8.633 1.00 0.00 C ATOM 548 CZ TYR B 16 4.270 -9.936 -8.687 1.00 0.00 C ATOM 549 OH TYR B 16 4.984 -10.903 -9.361 1.00 0.00 O ATOM 0 H TYR B 16 1.794 -4.963 -4.995 1.00 0.00 H new ATOM 0 HA TYR B 16 1.723 -7.871 -4.664 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.980 -7.014 -6.773 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.341 -5.918 -6.911 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.412 -9.539 -6.878 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.400 -6.625 -7.904 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.696 -11.281 -8.090 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.681 -8.366 -9.122 1.00 0.00 H new ATOM 0 HH TYR B 16 5.793 -10.504 -9.745 1.00 0.00 H new ATOM 559 N LEU B 17 4.637 -6.542 -5.468 1.00 0.00 N ATOM 560 CA LEU B 17 6.093 -6.727 -5.276 1.00 0.00 C ATOM 561 C LEU B 17 6.426 -6.762 -3.779 1.00 0.00 C ATOM 562 O LEU B 17 7.436 -7.303 -3.373 1.00 0.00 O ATOM 563 CB LEU B 17 6.833 -5.575 -5.962 1.00 0.00 C ATOM 564 CG LEU B 17 6.889 -4.361 -5.036 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.295 -4.233 -4.444 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.549 -3.095 -5.826 1.00 0.00 C ATOM 0 H LEU B 17 4.377 -5.821 -6.141 1.00 0.00 H new ATOM 0 HA LEU B 17 6.407 -7.673 -5.717 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.843 -5.888 -6.226 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.328 -5.310 -6.891 1.00 0.00 H new ATOM 0 HG LEU B 17 6.166 -4.488 -4.230 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.334 -3.367 -3.784 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.534 -5.133 -3.877 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.019 -4.108 -5.249 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.590 -2.231 -5.163 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.269 -2.966 -6.635 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.546 -3.185 -6.244 1.00 0.00 H new ATOM 578 N VAL B 18 5.594 -6.182 -2.957 1.00 0.00 N ATOM 579 CA VAL B 18 5.877 -6.178 -1.494 1.00 0.00 C ATOM 580 C VAL B 18 5.477 -7.524 -0.885 1.00 0.00 C ATOM 581 O VAL B 18 6.253 -8.158 -0.197 1.00 0.00 O ATOM 582 CB VAL B 18 5.085 -5.053 -0.831 1.00 0.00 C ATOM 583 CG1 VAL B 18 5.166 -5.192 0.689 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.677 -3.704 -1.246 1.00 0.00 C ATOM 0 H VAL B 18 4.733 -5.712 -3.235 1.00 0.00 H new ATOM 0 HA VAL B 18 6.943 -6.018 -1.329 1.00 0.00 H new ATOM 0 HB VAL B 18 4.043 -5.112 -1.145 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.600 -4.388 1.159 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.748 -6.153 0.989 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.208 -5.135 1.005 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.114 -2.899 -0.774 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.719 -3.651 -0.930 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.621 -3.600 -2.330 1.00 0.00 H new