USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 277 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 Single : A 5 GLN : amide:sc= -0.0285 X(o=-0.029,f=-0.087) USER MOD Single : A 8 THR OG1 : rot 180:sc=-0.00771 USER MOD Single : A 9 SER OG : rot 81:sc= 0.768 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0213 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.115 K(o=-0.12,f=-4.2!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 19 TYR OH : rot 150:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.165 K(o=-0.16,f=-2.1!) USER MOD Single : B 4 GLN : amide:sc= 0.254 X(o=0.25,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.156 X(o=-0.16,f=-0.64) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00341 USER MOD Single : B 10 HIS : no HD1:sc= -0.316 X(o=-0.32,f=-0.17) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.562 -0.203 -2.465 1.00 25.00 N ATOM 10 CA ILE A 2 0.815 -0.689 -3.635 1.00 25.00 C ATOM 11 C ILE A 2 0.955 -2.205 -3.841 1.00 25.00 C ATOM 12 O ILE A 2 0.014 -2.877 -4.241 1.00 25.00 O ATOM 13 CB ILE A 2 1.272 0.095 -4.930 1.00 25.00 C ATOM 14 CG1 ILE A 2 0.409 -0.274 -6.152 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.777 -0.157 -5.259 1.00 25.00 C ATOM 16 CD1 ILE A 2 -0.961 0.342 -6.167 1.00 25.00 C ATOM 0 HA ILE A 2 -0.242 -0.498 -3.448 1.00 25.00 H new ATOM 0 HB ILE A 2 1.136 1.154 -4.712 1.00 25.00 H new ATOM 0 HG12 ILE A 2 0.937 0.028 -7.056 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.305 -1.358 -6.191 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.052 0.399 -6.155 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.393 0.175 -4.423 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.939 -1.221 -5.429 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -1.493 0.025 -7.064 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -1.514 0.021 -5.284 1.00 25.00 H new ATOM 0 HD13 ILE A 2 -0.872 1.428 -6.163 1.00 25.00 H new ATOM 28 N VAL A 3 2.123 -2.748 -3.542 1.00 25.00 N ATOM 29 CA VAL A 3 2.367 -4.176 -3.725 1.00 25.00 C ATOM 30 C VAL A 3 1.505 -4.998 -2.766 1.00 25.00 C ATOM 31 O VAL A 3 0.865 -5.957 -3.164 1.00 25.00 O ATOM 32 CB VAL A 3 3.871 -4.495 -3.507 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.134 -6.016 -3.608 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.731 -3.757 -4.542 1.00 25.00 C ATOM 0 H VAL A 3 2.918 -2.227 -3.172 1.00 25.00 H new ATOM 0 HA VAL A 3 2.095 -4.445 -4.746 1.00 25.00 H new ATOM 0 HB VAL A 3 4.142 -4.157 -2.507 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.195 -6.213 -3.452 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.552 -6.537 -2.848 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.841 -6.371 -4.596 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.782 -3.991 -4.375 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.444 -4.072 -5.545 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.579 -2.682 -4.442 1.00 25.00 H new ATOM 44 N GLU A 4 1.444 -4.599 -1.510 1.00 25.00 N ATOM 45 CA GLU A 4 0.649 -5.350 -0.540 1.00 25.00 C ATOM 46 C GLU A 4 -0.839 -5.088 -0.750 1.00 25.00 C ATOM 47 O GLU A 4 -1.677 -5.939 -0.513 1.00 25.00 O ATOM 48 CB GLU A 4 1.073 -4.979 0.878 1.00 25.00 C ATOM 49 CG GLU A 4 2.473 -5.474 1.223 1.00 25.00 C ATOM 50 CD GLU A 4 2.864 -5.146 2.628 1.00 25.00 C ATOM 51 OE1 GLU A 4 2.892 -4.034 3.059 1.00 25.00 O ATOM 52 OE2 GLU A 4 3.157 -6.174 3.339 1.00 25.00 O ATOM 0 H GLU A 4 1.921 -3.779 -1.137 1.00 25.00 H new ATOM 0 HA GLU A 4 0.825 -6.416 -0.687 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.037 -3.896 0.992 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.359 -5.398 1.587 1.00 25.00 H new ATOM 0 HG2 GLU A 4 2.519 -6.553 1.079 1.00 25.00 H new ATOM 0 HG3 GLU A 4 3.192 -5.029 0.535 1.00 25.00 H new ATOM 60 N GLN A 5 -1.167 -3.902 -1.220 1.00 25.00 N ATOM 61 CA GLN A 5 -2.558 -3.539 -1.452 1.00 25.00 C ATOM 62 C GLN A 5 -3.148 -4.243 -2.675 1.00 25.00 C ATOM 63 O GLN A 5 -4.301 -4.643 -2.645 1.00 25.00 O ATOM 64 CB GLN A 5 -2.687 -2.021 -1.609 1.00 25.00 C ATOM 65 CG GLN A 5 -4.137 -1.519 -1.640 1.00 25.00 C ATOM 66 CD GLN A 5 -4.882 -1.801 -0.347 1.00 25.00 C ATOM 67 OE1 GLN A 5 -4.652 -1.164 0.659 1.00 25.00 O ATOM 68 NE2 GLN A 5 -5.792 -2.748 -0.377 1.00 25.00 N ATOM 0 H GLN A 5 -0.494 -3.171 -1.450 1.00 25.00 H new ATOM 0 HA GLN A 5 -3.126 -3.869 -0.582 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.162 -1.535 -0.787 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.188 -1.717 -2.529 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -4.142 -0.446 -1.831 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -4.664 -1.992 -2.469 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -5.961 -3.265 -1.240 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -6.329 -2.966 0.462 1.00 25.00 H new ATOM 77 N CYS A 6 -2.377 -4.360 -3.752 1.00 25.00 N ATOM 78 CA CYS A 6 -2.887 -4.932 -4.995 1.00 25.00 C ATOM 79 C CYS A 6 -2.411 -6.337 -5.321 1.00 25.00 C ATOM 80 O CYS A 6 -3.160 -7.119 -5.882 1.00 25.00 O ATOM 81 CB CYS A 6 -2.487 -4.048 -6.171 1.00 25.00 C ATOM 82 SG CYS A 6 -3.311 -2.436 -6.192 1.00 25.00 S ATOM 0 H CYS A 6 -1.400 -4.068 -3.790 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.964 -4.986 -4.838 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.408 -3.893 -6.146 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.712 -4.572 -7.100 1.00 25.00 H new ATOM 87 N CYS A 7 -1.152 -6.655 -5.067 1.00 25.00 N ATOM 88 CA CYS A 7 -0.651 -7.976 -5.440 1.00 25.00 C ATOM 89 C CYS A 7 -1.093 -8.948 -4.362 1.00 25.00 C ATOM 90 O CYS A 7 -1.763 -9.935 -4.632 1.00 25.00 O ATOM 91 CB CYS A 7 0.874 -7.957 -5.606 1.00 25.00 C ATOM 92 SG CYS A 7 1.553 -9.406 -6.477 1.00 25.00 S ATOM 0 H CYS A 7 -0.473 -6.041 -4.618 1.00 25.00 H new ATOM 0 HA CYS A 7 -1.055 -8.286 -6.404 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.157 -7.056 -6.150 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.334 -7.892 -4.620 1.00 25.00 H new ATOM 97 N THR A 8 -0.766 -8.620 -3.122 1.00 25.00 N ATOM 98 CA THR A 8 -1.143 -9.436 -1.973 1.00 25.00 C ATOM 99 C THR A 8 -2.650 -9.382 -1.691 1.00 25.00 C ATOM 100 O THR A 8 -3.285 -10.409 -1.465 1.00 25.00 O ATOM 101 CB THR A 8 -0.358 -8.954 -0.735 1.00 25.00 C ATOM 102 OG1 THR A 8 1.041 -8.924 -1.058 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.562 -9.864 0.466 1.00 25.00 C ATOM 0 H THR A 8 -0.234 -7.784 -2.882 1.00 25.00 H new ATOM 0 HA THR A 8 -0.897 -10.473 -2.200 1.00 25.00 H new ATOM 0 HB THR A 8 -0.727 -7.963 -0.471 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.550 -8.617 -0.279 1.00 25.00 H new ATOM 0 HG21 THR A 8 0.010 -9.484 1.312 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.620 -9.891 0.726 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.223 -10.871 0.222 1.00 25.00 H new ATOM 111 N SER A 9 -3.227 -8.189 -1.713 1.00 25.00 N ATOM 112 CA SER A 9 -4.645 -8.016 -1.393 1.00 25.00 C ATOM 113 C SER A 9 -5.432 -7.496 -2.592 1.00 25.00 C ATOM 114 O SER A 9 -4.900 -7.383 -3.680 1.00 25.00 O ATOM 115 CB SER A 9 -4.802 -7.037 -0.231 1.00 25.00 C ATOM 116 OG SER A 9 -3.835 -7.299 0.771 1.00 25.00 O ATOM 0 H SER A 9 -2.739 -7.325 -1.948 1.00 25.00 H new ATOM 0 HA SER A 9 -5.041 -8.993 -1.117 1.00 25.00 H new ATOM 0 HB2 SER A 9 -4.693 -6.014 -0.592 1.00 25.00 H new ATOM 0 HB3 SER A 9 -5.804 -7.121 0.191 1.00 25.00 H new ATOM 0 HG SER A 9 -2.979 -6.899 0.512 1.00 25.00 H new ATOM 122 N ILE A 10 -6.707 -7.219 -2.386 1.00 25.00 N ATOM 123 CA ILE A 10 -7.570 -6.679 -3.432 1.00 25.00 C ATOM 124 C ILE A 10 -7.459 -5.153 -3.382 1.00 25.00 C ATOM 125 O ILE A 10 -7.492 -4.566 -2.300 1.00 25.00 O ATOM 126 CB ILE A 10 -9.063 -7.088 -3.187 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.242 -8.618 -3.251 1.00 25.00 C ATOM 128 CG2 ILE A 10 -10.005 -6.395 -4.191 1.00 25.00 C ATOM 129 CD1 ILE A 10 -9.015 -9.246 -4.639 1.00 25.00 C ATOM 0 H ILE A 10 -7.177 -7.360 -1.492 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.261 -7.071 -4.401 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.329 -6.755 -2.184 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.552 -9.079 -2.544 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.250 -8.864 -2.919 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -11.033 -6.699 -3.995 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -9.920 -5.314 -4.083 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.729 -6.681 -5.206 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -9.164 -10.324 -4.579 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.722 -8.821 -5.351 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -7.998 -9.038 -4.970 1.00 25.00 H new ATOM 141 N CYS A 11 -7.391 -4.513 -4.542 1.00 25.00 N ATOM 142 CA CYS A 11 -7.391 -3.056 -4.604 1.00 25.00 C ATOM 143 C CYS A 11 -8.312 -2.545 -5.700 1.00 25.00 C ATOM 144 O CYS A 11 -8.671 -3.275 -6.628 1.00 25.00 O ATOM 145 CB CYS A 11 -5.977 -2.537 -4.829 1.00 25.00 C ATOM 146 SG CYS A 11 -5.272 -2.899 -6.461 1.00 25.00 S ATOM 0 H CYS A 11 -7.335 -4.976 -5.449 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.764 -2.684 -3.650 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -5.976 -1.457 -4.682 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.325 -2.963 -4.067 1.00 25.00 H new ATOM 151 N SER A 12 -8.705 -1.290 -5.561 1.00 25.00 N ATOM 152 CA SER A 12 -9.632 -0.645 -6.498 1.00 25.00 C ATOM 153 C SER A 12 -8.975 0.607 -7.079 1.00 25.00 C ATOM 154 O SER A 12 -8.001 1.126 -6.519 1.00 25.00 O ATOM 155 CB SER A 12 -10.924 -0.259 -5.766 1.00 25.00 C ATOM 156 OG SER A 12 -11.894 0.256 -6.658 1.00 25.00 O ATOM 0 H SER A 12 -8.396 -0.684 -4.801 1.00 25.00 H new ATOM 0 HA SER A 12 -9.873 -1.337 -7.305 1.00 25.00 H new ATOM 0 HB2 SER A 12 -11.327 -1.132 -5.254 1.00 25.00 H new ATOM 0 HB3 SER A 12 -10.701 0.485 -5.001 1.00 25.00 H new ATOM 0 HG SER A 12 -12.705 0.490 -6.160 1.00 25.00 H new ATOM 162 N LEU A 13 -9.552 1.114 -8.163 1.00 25.00 N ATOM 163 CA LEU A 13 -9.054 2.310 -8.844 1.00 25.00 C ATOM 164 C LEU A 13 -9.018 3.519 -7.893 1.00 25.00 C ATOM 165 O LEU A 13 -8.137 4.383 -7.984 1.00 25.00 O ATOM 166 CB LEU A 13 -9.911 2.621 -10.093 1.00 25.00 C ATOM 167 CG LEU A 13 -11.377 3.079 -9.920 1.00 25.00 C ATOM 168 CD1 LEU A 13 -11.761 3.972 -11.093 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.354 1.903 -9.838 1.00 25.00 C ATOM 0 H LEU A 13 -10.381 0.708 -8.598 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.032 2.111 -9.167 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.393 3.395 -10.659 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -9.921 1.725 -10.713 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.443 3.623 -8.978 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -12.794 4.299 -10.978 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.105 4.842 -11.118 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -11.658 3.414 -12.024 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.369 2.281 -9.717 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.293 1.315 -10.754 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.097 1.275 -8.985 1.00 25.00 H new ATOM 181 N TYR A 14 -9.947 3.526 -6.944 1.00 25.00 N ATOM 182 CA TYR A 14 -10.054 4.583 -5.947 1.00 25.00 C ATOM 183 C TYR A 14 -8.777 4.671 -5.114 1.00 25.00 C ATOM 184 O TYR A 14 -8.264 5.756 -4.856 1.00 25.00 O ATOM 185 CB TYR A 14 -11.242 4.278 -5.034 1.00 25.00 C ATOM 186 CG TYR A 14 -11.506 5.355 -4.015 1.00 25.00 C ATOM 187 CD1 TYR A 14 -12.195 6.535 -4.375 1.00 25.00 C ATOM 188 CD2 TYR A 14 -11.077 5.205 -2.680 1.00 25.00 C ATOM 189 CE1 TYR A 14 -12.466 7.544 -3.401 1.00 25.00 C ATOM 190 CE2 TYR A 14 -11.337 6.218 -1.710 1.00 25.00 C ATOM 191 CZ TYR A 14 -12.034 7.373 -2.086 1.00 25.00 C ATOM 192 OH TYR A 14 -12.294 8.351 -1.165 1.00 25.00 O ATOM 0 H TYR A 14 -10.651 2.794 -6.845 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.200 5.538 -6.452 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -12.134 4.140 -5.645 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.061 3.336 -4.517 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.520 6.675 -5.396 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.545 4.312 -2.388 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.004 8.437 -3.682 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -10.998 6.095 -0.692 1.00 25.00 H new ATOM 0 HH TYR A 14 -11.931 8.085 -0.294 1.00 25.00 H new ATOM 202 N GLN A 15 -8.241 3.523 -4.724 1.00 25.00 N ATOM 203 CA GLN A 15 -6.997 3.507 -3.969 1.00 25.00 C ATOM 204 C GLN A 15 -5.835 3.782 -4.906 1.00 25.00 C ATOM 205 O GLN A 15 -4.907 4.486 -4.549 1.00 25.00 O ATOM 206 CB GLN A 15 -6.805 2.152 -3.303 1.00 25.00 C ATOM 207 CG GLN A 15 -7.874 1.840 -2.262 1.00 25.00 C ATOM 208 CD GLN A 15 -7.799 0.415 -1.814 1.00 25.00 C ATOM 209 OE1 GLN A 15 -7.885 -0.489 -2.629 1.00 25.00 O ATOM 210 NE2 GLN A 15 -7.637 0.198 -0.538 1.00 25.00 N ATOM 0 H GLN A 15 -8.641 2.604 -4.914 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.038 4.277 -3.199 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -6.812 1.374 -4.067 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.824 2.123 -2.828 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.752 2.500 -1.403 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -8.861 2.040 -2.680 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -7.570 0.984 0.109 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -7.577 -0.758 -0.187 1.00 25.00 H new ATOM 219 N LEU A 16 -5.900 3.234 -6.115 1.00 25.00 N ATOM 220 CA LEU A 16 -4.828 3.408 -7.103 1.00 25.00 C ATOM 221 C LEU A 16 -4.497 4.860 -7.378 1.00 25.00 C ATOM 222 O LEU A 16 -3.331 5.216 -7.484 1.00 25.00 O ATOM 223 CB LEU A 16 -5.180 2.707 -8.400 1.00 25.00 C ATOM 224 CG LEU A 16 -4.360 1.436 -8.607 1.00 25.00 C ATOM 225 CD1 LEU A 16 -4.766 0.346 -7.647 1.00 25.00 C ATOM 226 CD2 LEU A 16 -4.523 0.943 -10.015 1.00 25.00 C ATOM 0 H LEU A 16 -6.682 2.665 -6.439 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.937 2.956 -6.667 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.241 2.457 -8.400 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -5.012 3.386 -9.236 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.316 1.686 -8.417 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -4.159 -0.542 -7.827 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.615 0.688 -6.623 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -5.818 0.103 -7.797 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -3.934 0.036 -10.153 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -5.574 0.726 -10.205 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -4.179 1.708 -10.711 1.00 25.00 H new ATOM 238 N GLU A 17 -5.504 5.713 -7.438 1.00 25.00 N ATOM 239 CA GLU A 17 -5.244 7.140 -7.646 1.00 25.00 C ATOM 240 C GLU A 17 -4.349 7.727 -6.547 1.00 25.00 C ATOM 241 O GLU A 17 -3.541 8.605 -6.818 1.00 25.00 O ATOM 242 CB GLU A 17 -6.547 7.938 -7.721 1.00 25.00 C ATOM 243 CG GLU A 17 -7.312 7.689 -8.999 1.00 25.00 C ATOM 244 CD GLU A 17 -8.260 8.798 -9.325 1.00 25.00 C ATOM 245 OE1 GLU A 17 -8.985 9.304 -8.533 1.00 25.00 O ATOM 246 OE2 GLU A 17 -8.216 9.168 -10.558 1.00 25.00 O ATOM 0 H GLU A 17 -6.488 5.459 -7.349 1.00 25.00 H new ATOM 0 HA GLU A 17 -4.720 7.222 -8.598 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.176 7.679 -6.870 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.322 9.001 -7.639 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -6.608 7.564 -9.822 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -7.867 6.755 -8.910 1.00 25.00 H new ATOM 254 N ASN A 18 -4.427 7.216 -5.328 1.00 25.00 N ATOM 255 CA ASN A 18 -3.602 7.751 -4.245 1.00 25.00 C ATOM 256 C ASN A 18 -2.141 7.375 -4.435 1.00 25.00 C ATOM 257 O ASN A 18 -1.261 8.038 -3.912 1.00 25.00 O ATOM 258 CB ASN A 18 -4.096 7.247 -2.886 1.00 25.00 C ATOM 259 CG ASN A 18 -5.467 7.757 -2.554 1.00 25.00 C ATOM 260 OD1 ASN A 18 -5.764 8.921 -2.740 1.00 25.00 O ATOM 261 ND2 ASN A 18 -6.305 6.895 -2.057 1.00 25.00 N ATOM 0 H ASN A 18 -5.040 6.445 -5.062 1.00 25.00 H new ATOM 0 HA ASN A 18 -3.688 8.837 -4.271 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.107 6.157 -2.887 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -3.397 7.558 -2.110 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.250 7.187 -1.808 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.017 5.927 -1.916 1.00 25.00 H new ATOM 268 N TYR A 19 -1.885 6.347 -5.230 1.00 25.00 N ATOM 269 CA TYR A 19 -0.511 5.944 -5.536 1.00 25.00 C ATOM 270 C TYR A 19 -0.004 6.684 -6.772 1.00 25.00 C ATOM 271 O TYR A 19 1.150 6.535 -7.163 1.00 25.00 O ATOM 272 CB TYR A 19 -0.445 4.443 -5.783 1.00 25.00 C ATOM 273 CG TYR A 19 -0.862 3.621 -4.586 1.00 25.00 C ATOM 274 CD1 TYR A 19 -0.027 3.507 -3.459 1.00 25.00 C ATOM 275 CD2 TYR A 19 -2.095 2.947 -4.583 1.00 25.00 C ATOM 276 CE1 TYR A 19 -0.422 2.719 -2.349 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.496 2.156 -3.489 1.00 25.00 C ATOM 278 CZ TYR A 19 -1.646 2.050 -2.372 1.00 25.00 C ATOM 279 OH TYR A 19 -1.999 1.286 -1.295 1.00 25.00 O ATOM 0 H TYR A 19 -2.603 5.776 -5.675 1.00 25.00 H new ATOM 0 HA TYR A 19 0.119 6.197 -4.683 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.086 4.192 -6.628 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.573 4.173 -6.064 1.00 25.00 H new ATOM 0 HD1 TYR A 19 0.921 4.023 -3.440 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.749 3.037 -5.438 1.00 25.00 H new ATOM 0 HE1 TYR A 19 0.223 2.637 -1.487 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.443 1.638 -3.507 1.00 25.00 H new ATOM 0 HH TYR A 19 -2.975 1.274 -1.208 1.00 25.00 H new ATOM 337 N VAL B 2 -12.369 -3.362 -12.650 1.00 25.00 N ATOM 338 CA VAL B 2 -12.947 -4.144 -11.557 1.00 25.00 C ATOM 339 C VAL B 2 -11.846 -4.341 -10.529 1.00 25.00 C ATOM 340 O VAL B 2 -10.658 -4.418 -10.875 1.00 25.00 O ATOM 341 CB VAL B 2 -13.552 -5.496 -12.059 1.00 25.00 C ATOM 342 CG1 VAL B 2 -12.467 -6.450 -12.584 1.00 25.00 C ATOM 343 CG2 VAL B 2 -14.365 -6.181 -10.946 1.00 25.00 C ATOM 0 HA VAL B 2 -13.788 -3.616 -11.108 1.00 25.00 H new ATOM 0 HB VAL B 2 -14.218 -5.259 -12.888 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -12.930 -7.377 -12.923 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.942 -5.981 -13.417 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -11.758 -6.669 -11.786 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -14.775 -7.119 -11.320 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -13.717 -6.383 -10.093 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -15.180 -5.527 -10.635 1.00 25.00 H new ATOM 353 N ASN B 3 -12.228 -4.372 -9.260 1.00 25.00 N ATOM 354 CA ASN B 3 -11.279 -4.567 -8.171 1.00 25.00 C ATOM 355 C ASN B 3 -10.839 -6.032 -8.204 1.00 25.00 C ATOM 356 O ASN B 3 -11.645 -6.926 -8.403 1.00 25.00 O ATOM 357 CB ASN B 3 -11.911 -4.184 -6.824 1.00 25.00 C ATOM 358 CG ASN B 3 -13.060 -5.089 -6.430 1.00 25.00 C ATOM 359 OD1 ASN B 3 -12.879 -6.070 -5.748 1.00 25.00 O ATOM 360 ND2 ASN B 3 -14.255 -4.732 -6.837 1.00 25.00 N ATOM 0 H ASN B 3 -13.196 -4.264 -8.957 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.409 -3.922 -8.292 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -11.147 -4.218 -6.048 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -12.267 -3.155 -6.876 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -15.069 -5.289 -6.579 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -14.370 -3.897 -7.412 1.00 25.00 H new ATOM 367 N GLN B 4 -9.536 -6.258 -8.114 1.00 25.00 N ATOM 368 CA GLN B 4 -8.949 -7.590 -8.268 1.00 25.00 C ATOM 369 C GLN B 4 -7.517 -7.534 -7.760 1.00 25.00 C ATOM 370 O GLN B 4 -7.032 -6.471 -7.366 1.00 25.00 O ATOM 371 CB GLN B 4 -8.946 -7.998 -9.755 1.00 25.00 C ATOM 372 CG GLN B 4 -8.128 -7.052 -10.650 1.00 25.00 C ATOM 373 CD GLN B 4 -8.371 -7.262 -12.126 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.919 -8.228 -12.721 1.00 25.00 O ATOM 375 NE2 GLN B 4 -9.076 -6.343 -12.727 1.00 25.00 N ATOM 0 H GLN B 4 -8.851 -5.524 -7.932 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.530 -8.321 -7.706 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.545 -9.008 -9.846 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.974 -8.029 -10.117 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.370 -6.021 -10.393 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.068 -7.192 -10.440 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -9.437 -5.550 -12.197 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.266 -6.418 -13.726 1.00 25.00 H new ATOM 384 N HIS B 5 -6.815 -8.655 -7.838 1.00 25.00 N ATOM 385 CA HIS B 5 -5.381 -8.673 -7.555 1.00 25.00 C ATOM 386 C HIS B 5 -4.648 -8.223 -8.810 1.00 25.00 C ATOM 387 O HIS B 5 -4.953 -8.683 -9.910 1.00 25.00 O ATOM 388 CB HIS B 5 -4.911 -10.074 -7.169 1.00 25.00 C ATOM 389 CG HIS B 5 -5.409 -10.522 -5.833 1.00 25.00 C ATOM 390 ND1 HIS B 5 -4.827 -10.126 -4.633 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.444 -11.325 -5.469 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.509 -10.665 -3.628 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.472 -11.406 -4.109 1.00 25.00 N ATOM 0 H HIS B 5 -7.209 -9.561 -8.093 1.00 25.00 H new ATOM 0 HA HIS B 5 -5.172 -8.007 -6.718 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -5.243 -10.782 -7.928 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.821 -10.096 -7.168 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -4.011 -9.521 -4.540 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.129 -11.816 -6.144 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.300 -10.514 -2.579 1.00 25.00 H new ATOM 402 N LEU B 6 -3.690 -7.325 -8.647 1.00 25.00 N ATOM 403 CA LEU B 6 -2.913 -6.784 -9.754 1.00 25.00 C ATOM 404 C LEU B 6 -1.457 -6.745 -9.332 1.00 25.00 C ATOM 405 O LEU B 6 -1.140 -6.378 -8.214 1.00 25.00 O ATOM 406 CB LEU B 6 -3.384 -5.370 -10.085 1.00 25.00 C ATOM 407 CG LEU B 6 -4.774 -5.282 -10.715 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.377 -3.919 -10.446 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.718 -5.562 -12.214 1.00 25.00 C ATOM 0 H LEU B 6 -3.427 -6.947 -7.737 1.00 25.00 H new ATOM 0 HA LEU B 6 -3.040 -7.409 -10.638 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.378 -4.778 -9.170 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.664 -4.913 -10.764 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.408 -6.044 -10.261 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.367 -3.864 -10.898 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.460 -3.764 -9.370 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.738 -3.147 -10.876 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.721 -5.492 -12.635 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.070 -4.830 -12.697 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.323 -6.564 -12.383 1.00 25.00 H new ATOM 421 N CYS B 7 -0.576 -7.143 -10.229 1.00 25.00 N ATOM 422 CA CYS B 7 0.852 -7.210 -9.920 1.00 25.00 C ATOM 423 C CYS B 7 1.660 -6.898 -11.178 1.00 25.00 C ATOM 424 O CYS B 7 1.121 -6.955 -12.286 1.00 25.00 O ATOM 425 CB CYS B 7 1.193 -8.606 -9.381 1.00 25.00 C ATOM 426 SG CYS B 7 2.486 -8.607 -8.095 1.00 25.00 S ATOM 0 H CYS B 7 -0.817 -7.426 -11.179 1.00 25.00 H new ATOM 0 HA CYS B 7 1.103 -6.474 -9.157 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.289 -9.058 -8.973 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.518 -9.235 -10.210 1.00 25.00 H new ATOM 431 N GLY B 8 2.931 -6.561 -11.008 1.00 25.00 N ATOM 432 CA GLY B 8 3.823 -6.301 -12.135 1.00 25.00 C ATOM 433 C GLY B 8 3.288 -5.361 -13.205 1.00 25.00 C ATOM 434 O GLY B 8 2.674 -4.325 -12.916 1.00 25.00 O ATOM 0 H GLY B 8 3.372 -6.460 -10.094 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.754 -5.887 -11.748 1.00 25.00 H new ATOM 0 HA3 GLY B 8 4.069 -7.253 -12.606 1.00 25.00 H new ATOM 438 N SER B 9 3.503 -5.733 -14.455 1.00 25.00 N ATOM 439 CA SER B 9 3.038 -4.942 -15.594 1.00 25.00 C ATOM 440 C SER B 9 1.520 -4.789 -15.601 1.00 25.00 C ATOM 441 O SER B 9 1.011 -3.769 -16.037 1.00 25.00 O ATOM 442 CB SER B 9 3.493 -5.612 -16.885 1.00 25.00 C ATOM 443 OG SER B 9 3.158 -6.994 -16.852 1.00 25.00 O ATOM 0 H SER B 9 4.001 -6.585 -14.714 1.00 25.00 H new ATOM 0 HA SER B 9 3.467 -3.944 -15.511 1.00 25.00 H new ATOM 0 HB2 SER B 9 3.018 -5.133 -17.741 1.00 25.00 H new ATOM 0 HB3 SER B 9 4.569 -5.492 -17.009 1.00 25.00 H new ATOM 0 HG SER B 9 3.450 -7.421 -17.684 1.00 25.00 H new ATOM 449 N HIS B 10 0.793 -5.769 -15.077 1.00 25.00 N ATOM 450 CA HIS B 10 -0.652 -5.668 -14.982 1.00 25.00 C ATOM 451 C HIS B 10 -1.046 -4.573 -13.998 1.00 25.00 C ATOM 452 O HIS B 10 -2.008 -3.838 -14.222 1.00 25.00 O ATOM 453 CB HIS B 10 -1.274 -6.999 -14.584 1.00 25.00 C ATOM 454 CG HIS B 10 -2.604 -7.226 -15.226 1.00 25.00 C ATOM 455 ND1 HIS B 10 -3.351 -8.398 -15.104 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.341 -6.432 -16.035 1.00 25.00 C ATOM 457 CE1 HIS B 10 -4.468 -8.264 -15.814 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.472 -7.091 -16.383 1.00 25.00 N ATOM 0 H HIS B 10 1.182 -6.639 -14.713 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.036 -5.404 -15.967 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.598 -7.809 -14.860 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.387 -7.034 -13.500 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.072 -5.435 -16.352 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -5.246 -9.007 -15.904 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -5.207 -6.729 -16.991 1.00 25.00 H new ATOM 467 N LEU B 11 -0.268 -4.426 -12.931 1.00 25.00 N ATOM 468 CA LEU B 11 -0.493 -3.334 -11.981 1.00 25.00 C ATOM 469 C LEU B 11 -0.203 -1.999 -12.655 1.00 25.00 C ATOM 470 O LEU B 11 -0.973 -1.051 -12.512 1.00 25.00 O ATOM 471 CB LEU B 11 0.412 -3.477 -10.751 1.00 25.00 C ATOM 472 CG LEU B 11 -0.237 -3.222 -9.387 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.818 -3.415 -8.292 1.00 25.00 C ATOM 474 CD2 LEU B 11 -0.853 -1.836 -9.274 1.00 25.00 C ATOM 0 H LEU B 11 0.515 -5.038 -12.701 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.534 -3.376 -11.659 1.00 25.00 H new ATOM 0 HB2 LEU B 11 0.826 -4.486 -10.748 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.250 -2.789 -10.863 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.052 -3.936 -9.270 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.367 -3.236 -7.316 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.202 -4.434 -8.332 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.637 -2.712 -8.448 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.297 -1.715 -8.286 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.080 -1.081 -9.420 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.624 -1.717 -10.035 1.00 25.00 H new ATOM 486 N VAL B 12 0.895 -1.930 -13.398 1.00 25.00 N ATOM 487 CA VAL B 12 1.245 -0.688 -14.103 1.00 25.00 C ATOM 488 C VAL B 12 0.148 -0.339 -15.112 1.00 25.00 C ATOM 489 O VAL B 12 -0.254 0.809 -15.226 1.00 25.00 O ATOM 490 CB VAL B 12 2.621 -0.792 -14.829 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.952 0.505 -15.582 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.740 -1.089 -13.820 1.00 25.00 C ATOM 0 H VAL B 12 1.551 -2.699 -13.531 1.00 25.00 H new ATOM 0 HA VAL B 12 1.328 0.102 -13.357 1.00 25.00 H new ATOM 0 HB VAL B 12 2.551 -1.608 -15.548 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.917 0.402 -16.078 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.180 0.700 -16.327 1.00 25.00 H new ATOM 0 HG13 VAL B 12 2.994 1.335 -14.876 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.693 -1.158 -14.344 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.788 -0.287 -13.084 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.534 -2.033 -13.315 1.00 25.00 H new ATOM 502 N GLU B 13 -0.376 -1.340 -15.804 1.00 25.00 N ATOM 503 CA GLU B 13 -1.470 -1.131 -16.756 1.00 25.00 C ATOM 504 C GLU B 13 -2.696 -0.579 -16.050 1.00 25.00 C ATOM 505 O GLU B 13 -3.310 0.349 -16.536 1.00 25.00 O ATOM 506 CB GLU B 13 -1.849 -2.448 -17.435 1.00 25.00 C ATOM 507 CG GLU B 13 -0.915 -2.860 -18.557 1.00 25.00 C ATOM 508 CD GLU B 13 -0.929 -4.340 -18.799 1.00 25.00 C ATOM 509 OE1 GLU B 13 -1.719 -5.093 -18.289 1.00 25.00 O ATOM 510 OE2 GLU B 13 0.021 -4.734 -19.589 1.00 25.00 O ATOM 0 H GLU B 13 -0.064 -2.308 -15.728 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.126 -0.417 -17.504 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.868 -3.238 -16.685 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.860 -2.361 -17.832 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.201 -2.342 -19.473 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.100 -2.544 -18.316 1.00 25.00 H new ATOM 518 N ALA B 14 -3.040 -1.126 -14.896 1.00 25.00 N ATOM 519 CA ALA B 14 -4.200 -0.624 -14.160 1.00 25.00 C ATOM 520 C ALA B 14 -3.997 0.828 -13.744 1.00 25.00 C ATOM 521 O ALA B 14 -4.889 1.653 -13.915 1.00 25.00 O ATOM 522 CB ALA B 14 -4.445 -1.497 -12.952 1.00 25.00 C ATOM 0 H ALA B 14 -2.548 -1.901 -14.452 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.073 -0.660 -14.811 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.309 -1.124 -12.403 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.635 -2.521 -13.275 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.568 -1.478 -12.305 1.00 25.00 H new ATOM 528 N LEU B 15 -2.803 1.148 -13.260 1.00 25.00 N ATOM 529 CA LEU B 15 -2.465 2.518 -12.874 1.00 25.00 C ATOM 530 C LEU B 15 -2.499 3.452 -14.077 1.00 25.00 C ATOM 531 O LEU B 15 -2.986 4.570 -13.986 1.00 25.00 O ATOM 532 CB LEU B 15 -1.083 2.550 -12.225 1.00 25.00 C ATOM 533 CG LEU B 15 -1.071 2.661 -10.688 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.323 2.369 -10.161 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.524 4.054 -10.236 1.00 25.00 C ATOM 0 H LEU B 15 -2.048 0.476 -13.124 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.209 2.863 -12.156 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.547 1.645 -12.510 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.528 3.393 -12.637 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.770 1.928 -10.284 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.325 2.449 -9.074 1.00 25.00 H new ATOM 0 HD12 LEU B 15 0.618 1.361 -10.451 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.028 3.088 -10.579 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.507 4.107 -9.147 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -0.851 4.807 -10.646 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.537 4.241 -10.592 1.00 25.00 H new ATOM 547 N TYR B 16 -2.057 2.972 -15.227 1.00 25.00 N ATOM 548 CA TYR B 16 -2.136 3.753 -16.461 1.00 25.00 C ATOM 549 C TYR B 16 -3.593 3.991 -16.850 1.00 25.00 C ATOM 550 O TYR B 16 -3.958 5.085 -17.266 1.00 25.00 O ATOM 551 CB TYR B 16 -1.427 3.015 -17.598 1.00 25.00 C ATOM 552 CG TYR B 16 -1.844 3.526 -18.958 1.00 25.00 C ATOM 553 CD1 TYR B 16 -1.310 4.720 -19.482 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.802 2.826 -19.726 1.00 25.00 C ATOM 555 CE1 TYR B 16 -1.728 5.211 -20.751 1.00 25.00 C ATOM 556 CE2 TYR B 16 -3.214 3.308 -20.993 1.00 25.00 C ATOM 557 CZ TYR B 16 -2.674 4.493 -21.496 1.00 25.00 C ATOM 558 OH TYR B 16 -3.079 4.964 -22.714 1.00 25.00 O ATOM 0 H TYR B 16 -1.640 2.048 -15.337 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.649 4.713 -16.289 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.349 3.127 -17.485 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.646 1.949 -17.529 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.574 5.270 -18.914 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.226 1.910 -19.341 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -1.318 6.132 -21.138 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.945 2.759 -21.569 1.00 25.00 H new ATOM 0 HH TYR B 16 -3.737 4.349 -23.100 1.00 25.00 H new ATOM 568 N LEU B 17 -4.434 2.979 -16.716 1.00 25.00 N ATOM 569 CA LEU B 17 -5.816 3.102 -17.148 1.00 25.00 C ATOM 570 C LEU B 17 -6.552 4.113 -16.287 1.00 25.00 C ATOM 571 O LEU B 17 -7.307 4.933 -16.805 1.00 25.00 O ATOM 572 CB LEU B 17 -6.521 1.737 -17.120 1.00 25.00 C ATOM 573 CG LEU B 17 -6.038 0.751 -18.198 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.430 -0.680 -17.825 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.590 1.096 -19.573 1.00 25.00 C ATOM 0 H LEU B 17 -4.188 2.073 -16.316 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.825 3.460 -18.177 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.373 1.285 -16.139 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.593 1.893 -17.241 1.00 25.00 H new ATOM 0 HG LEU B 17 -4.952 0.830 -18.245 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.081 -1.366 -18.597 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -5.974 -0.945 -16.871 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.514 -0.750 -17.740 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.224 0.375 -20.304 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.679 1.064 -19.546 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -6.263 2.097 -19.856 1.00 25.00 H new ATOM 587 N VAL B 18 -6.315 4.082 -14.983 1.00 25.00 N ATOM 588 CA VAL B 18 -6.993 5.017 -14.087 1.00 25.00 C ATOM 589 C VAL B 18 -6.355 6.416 -14.086 1.00 25.00 C ATOM 590 O VAL B 18 -7.055 7.419 -13.965 1.00 25.00 O ATOM 591 CB VAL B 18 -7.104 4.451 -12.621 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.741 4.184 -12.009 1.00 25.00 C ATOM 593 CG2 VAL B 18 -7.872 5.386 -11.710 1.00 25.00 C ATOM 0 H VAL B 18 -5.673 3.435 -14.526 1.00 25.00 H new ATOM 0 HA VAL B 18 -8.002 5.128 -14.484 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.646 3.510 -12.708 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.866 3.795 -10.998 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.207 3.453 -12.616 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.170 5.112 -11.973 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -7.925 4.957 -10.709 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.364 6.349 -11.666 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -8.881 5.525 -12.099 1.00 25.00 H new ATOM 603 N CYS B 19 -5.032 6.492 -14.186 1.00 25.00 N ATOM 604 CA CYS B 19 -4.320 7.769 -14.035 1.00 25.00 C ATOM 605 C CYS B 19 -3.594 8.292 -15.275 1.00 25.00 C ATOM 606 O CYS B 19 -3.601 9.491 -15.538 1.00 25.00 O ATOM 607 CB CYS B 19 -3.311 7.642 -12.901 1.00 25.00 C ATOM 608 SG CYS B 19 -2.860 9.246 -12.182 1.00 25.00 S ATOM 0 H CYS B 19 -4.428 5.691 -14.370 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.102 8.500 -13.832 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.725 7.003 -12.121 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.412 7.150 -13.273 1.00 25.00 H new ATOM 0 HG CYS B 19 -2.001 9.066 -11.223 1.00 25.00 H new ATOM 613 N GLY B 20 -2.966 7.419 -16.044 1.00 25.00 N ATOM 614 CA GLY B 20 -2.247 7.860 -17.235 1.00 25.00 C ATOM 615 C GLY B 20 -3.208 8.410 -18.273 1.00 25.00 C ATOM 616 O GLY B 20 -2.972 9.470 -18.849 1.00 25.00 O ATOM 0 H GLY B 20 -2.937 6.414 -15.872 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.521 8.626 -16.964 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.687 7.025 -17.657 1.00 25.00 H new