USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 1 GLY N :NH3+ 149:sc= 0.0128 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0.793 K(o=0.79,f=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 180:sc= -0.025 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.56 K(o=0.56,f=-4.4!) USER MOD Single : A 18 ASN : amide:sc= 0.662 K(o=0.66,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.765 K(o=0.77,f=-0.0071) USER MOD Single : B 1 PHE N :NH3+ -111:sc= 0.0695 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc=0.000785 K(o=0.00078,f=-0.77) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.343 5.128 -2.007 1.00 0.00 N ATOM 2 CA GLY A 1 -4.138 4.615 -3.382 1.00 0.00 C ATOM 3 C GLY A 1 -2.744 4.027 -3.552 1.00 0.00 C ATOM 4 O GLY A 1 -1.775 4.555 -3.007 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.998 5.935 -2.032 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.743 4.375 -1.412 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.431 5.434 -1.611 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.886 3.853 -3.603 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.284 5.423 -4.099 1.00 0.00 H new ATOM 10 N ILE A 2 -2.621 2.943 -4.323 1.00 0.00 N ATOM 11 CA ILE A 2 -1.395 2.129 -4.413 1.00 0.00 C ATOM 12 C ILE A 2 -0.193 2.844 -5.052 1.00 0.00 C ATOM 13 O ILE A 2 0.941 2.649 -4.621 1.00 0.00 O ATOM 14 CB ILE A 2 -1.717 0.787 -5.108 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.581 -0.223 -4.852 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.058 0.939 -6.603 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.861 -1.606 -5.428 1.00 0.00 C ATOM 0 H ILE A 2 -3.378 2.597 -4.912 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.067 1.940 -3.391 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.630 0.394 -4.661 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.342 0.163 -5.284 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.418 -0.311 -3.778 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.273 -0.041 -7.029 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.931 1.582 -6.714 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.211 1.383 -7.126 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.022 -2.267 -5.212 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.767 -2.011 -4.977 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.995 -1.530 -6.507 1.00 0.00 H new ATOM 29 N VAL A 3 -0.421 3.724 -6.030 1.00 0.00 N ATOM 30 CA VAL A 3 0.652 4.473 -6.715 1.00 0.00 C ATOM 31 C VAL A 3 1.443 5.364 -5.739 1.00 0.00 C ATOM 32 O VAL A 3 2.669 5.438 -5.814 1.00 0.00 O ATOM 33 CB VAL A 3 0.065 5.254 -7.911 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.776 6.471 -7.502 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.158 5.707 -8.883 1.00 0.00 C ATOM 0 H VAL A 3 -1.356 3.943 -6.375 1.00 0.00 H new ATOM 0 HA VAL A 3 1.380 3.765 -7.111 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.599 4.545 -8.405 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.154 6.969 -8.395 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.614 6.144 -6.886 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.158 7.166 -6.934 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.705 6.253 -9.711 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.862 6.356 -8.362 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.686 4.835 -9.269 1.00 0.00 H new ATOM 45 N GLU A 4 0.764 5.920 -4.733 1.00 0.00 N ATOM 46 CA GLU A 4 1.357 6.754 -3.676 1.00 0.00 C ATOM 47 C GLU A 4 2.235 5.953 -2.689 1.00 0.00 C ATOM 48 O GLU A 4 2.911 6.535 -1.840 1.00 0.00 O ATOM 49 CB GLU A 4 0.208 7.504 -2.974 1.00 0.00 C ATOM 50 CG GLU A 4 0.658 8.652 -2.060 1.00 0.00 C ATOM 51 CD GLU A 4 -0.549 9.477 -1.576 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.276 9.023 -0.659 1.00 0.00 O ATOM 53 OE2 GLU A 4 -0.782 10.592 -2.107 1.00 0.00 O ATOM 0 H GLU A 4 -0.243 5.801 -4.625 1.00 0.00 H new ATOM 0 HA GLU A 4 2.049 7.468 -4.124 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.464 7.904 -3.733 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.366 6.791 -2.383 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.195 8.249 -1.202 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.353 9.298 -2.597 1.00 0.00 H new ATOM 60 N GLN A 5 2.257 4.617 -2.788 1.00 0.00 N ATOM 61 CA GLN A 5 3.016 3.731 -1.891 1.00 0.00 C ATOM 62 C GLN A 5 3.971 2.762 -2.610 1.00 0.00 C ATOM 63 O GLN A 5 4.962 2.346 -2.010 1.00 0.00 O ATOM 64 CB GLN A 5 2.019 2.956 -1.006 1.00 0.00 C ATOM 65 CG GLN A 5 1.210 3.835 -0.037 1.00 0.00 C ATOM 66 CD GLN A 5 2.053 4.439 1.087 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.117 3.922 2.196 1.00 0.00 O ATOM 68 NE2 GLN A 5 2.736 5.545 0.863 1.00 0.00 N ATOM 0 H GLN A 5 1.739 4.111 -3.506 1.00 0.00 H new ATOM 0 HA GLN A 5 3.665 4.366 -1.288 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.326 2.414 -1.650 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.567 2.211 -0.429 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.737 4.640 -0.599 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.410 3.238 0.400 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.697 5.992 -0.053 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.303 5.953 1.606 1.00 0.00 H new ATOM 77 N CYS A 6 3.709 2.436 -3.879 1.00 0.00 N ATOM 78 CA CYS A 6 4.523 1.517 -4.689 1.00 0.00 C ATOM 79 C CYS A 6 5.264 2.188 -5.863 1.00 0.00 C ATOM 80 O CYS A 6 6.188 1.583 -6.406 1.00 0.00 O ATOM 81 CB CYS A 6 3.608 0.406 -5.200 1.00 0.00 C ATOM 82 SG CYS A 6 2.953 -0.715 -3.933 1.00 0.00 S ATOM 0 H CYS A 6 2.907 2.811 -4.386 1.00 0.00 H new ATOM 0 HA CYS A 6 5.313 1.126 -4.048 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.769 0.863 -5.724 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.158 -0.185 -5.933 1.00 0.00 H new ATOM 87 N CYS A 7 4.901 3.424 -6.226 1.00 0.00 N ATOM 88 CA CYS A 7 5.620 4.255 -7.201 1.00 0.00 C ATOM 89 C CYS A 7 6.270 5.489 -6.534 1.00 0.00 C ATOM 90 O CYS A 7 7.439 5.776 -6.801 1.00 0.00 O ATOM 91 CB CYS A 7 4.665 4.641 -8.338 1.00 0.00 C ATOM 92 SG CYS A 7 5.375 5.740 -9.594 1.00 0.00 S ATOM 0 H CYS A 7 4.078 3.886 -5.840 1.00 0.00 H new ATOM 0 HA CYS A 7 6.443 3.679 -7.623 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.319 3.730 -8.827 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.788 5.124 -7.908 1.00 0.00 H new ATOM 97 N THR A 8 5.565 6.188 -5.633 1.00 0.00 N ATOM 98 CA THR A 8 6.125 7.328 -4.869 1.00 0.00 C ATOM 99 C THR A 8 7.070 6.852 -3.751 1.00 0.00 C ATOM 100 O THR A 8 7.988 7.573 -3.355 1.00 0.00 O ATOM 101 CB THR A 8 4.989 8.202 -4.304 1.00 0.00 C ATOM 102 OG1 THR A 8 4.122 8.588 -5.352 1.00 0.00 O ATOM 103 CG2 THR A 8 5.474 9.495 -3.649 1.00 0.00 C ATOM 0 H THR A 8 4.591 5.985 -5.409 1.00 0.00 H new ATOM 0 HA THR A 8 6.719 7.934 -5.553 1.00 0.00 H new ATOM 0 HB THR A 8 4.498 7.589 -3.548 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.399 9.142 -4.991 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.618 10.057 -3.275 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.140 9.255 -2.820 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.010 10.096 -4.384 1.00 0.00 H new ATOM 111 N SER A 9 6.890 5.606 -3.303 1.00 0.00 N ATOM 112 CA SER A 9 7.743 4.877 -2.347 1.00 0.00 C ATOM 113 C SER A 9 7.946 3.426 -2.820 1.00 0.00 C ATOM 114 O SER A 9 7.349 3.008 -3.815 1.00 0.00 O ATOM 115 CB SER A 9 7.105 4.906 -0.949 1.00 0.00 C ATOM 116 OG SER A 9 6.933 6.236 -0.477 1.00 0.00 O ATOM 0 H SER A 9 6.099 5.042 -3.614 1.00 0.00 H new ATOM 0 HA SER A 9 8.718 5.362 -2.295 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.139 4.403 -0.980 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.732 4.350 -0.251 1.00 0.00 H new ATOM 0 HG SER A 9 6.524 6.217 0.413 1.00 0.00 H new ATOM 122 N ILE A 10 8.785 2.649 -2.128 1.00 0.00 N ATOM 123 CA ILE A 10 8.957 1.204 -2.369 1.00 0.00 C ATOM 124 C ILE A 10 7.983 0.404 -1.484 1.00 0.00 C ATOM 125 O ILE A 10 7.761 0.767 -0.325 1.00 0.00 O ATOM 126 CB ILE A 10 10.429 0.771 -2.158 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.460 1.664 -2.886 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.627 -0.699 -2.571 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.285 1.764 -4.406 1.00 0.00 C ATOM 0 H ILE A 10 9.373 3.005 -1.375 1.00 0.00 H new ATOM 0 HA ILE A 10 8.717 0.989 -3.410 1.00 0.00 H new ATOM 0 HB ILE A 10 10.618 0.890 -1.091 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.408 2.668 -2.464 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.459 1.282 -2.677 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.668 -0.984 -2.415 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.982 -1.337 -1.967 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.372 -0.819 -3.624 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.057 2.413 -4.819 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.370 0.771 -4.848 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.303 2.179 -4.633 1.00 0.00 H new ATOM 141 N CYS A 11 7.424 -0.688 -2.016 1.00 0.00 N ATOM 142 CA CYS A 11 6.470 -1.554 -1.313 1.00 0.00 C ATOM 143 C CYS A 11 6.769 -3.059 -1.491 1.00 0.00 C ATOM 144 O CYS A 11 7.475 -3.462 -2.422 1.00 0.00 O ATOM 145 CB CYS A 11 5.049 -1.190 -1.769 1.00 0.00 C ATOM 146 SG CYS A 11 4.578 -1.822 -3.401 1.00 0.00 S ATOM 0 H CYS A 11 7.626 -1.001 -2.966 1.00 0.00 H new ATOM 0 HA CYS A 11 6.568 -1.377 -0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.340 -1.568 -1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.954 -0.104 -1.776 1.00 0.00 H new ATOM 151 N SER A 12 6.218 -3.894 -0.605 1.00 0.00 N ATOM 152 CA SER A 12 6.329 -5.362 -0.643 1.00 0.00 C ATOM 153 C SER A 12 5.154 -6.052 -1.349 1.00 0.00 C ATOM 154 O SER A 12 4.065 -5.496 -1.499 1.00 0.00 O ATOM 155 CB SER A 12 6.527 -5.916 0.774 1.00 0.00 C ATOM 156 OG SER A 12 5.290 -6.174 1.418 1.00 0.00 O ATOM 0 H SER A 12 5.665 -3.560 0.184 1.00 0.00 H new ATOM 0 HA SER A 12 7.207 -5.592 -1.247 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.110 -6.836 0.726 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.103 -5.204 1.365 1.00 0.00 H new ATOM 0 HG SER A 12 5.457 -6.527 2.317 1.00 0.00 H new ATOM 162 N LEU A 13 5.357 -7.317 -1.718 1.00 0.00 N ATOM 163 CA LEU A 13 4.325 -8.203 -2.257 1.00 0.00 C ATOM 164 C LEU A 13 3.119 -8.394 -1.320 1.00 0.00 C ATOM 165 O LEU A 13 1.999 -8.579 -1.792 1.00 0.00 O ATOM 166 CB LEU A 13 4.989 -9.540 -2.644 1.00 0.00 C ATOM 167 CG LEU A 13 5.382 -10.521 -1.513 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.939 -11.794 -2.153 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.464 -9.988 -0.567 1.00 0.00 C ATOM 0 H LEU A 13 6.270 -7.766 -1.648 1.00 0.00 H new ATOM 0 HA LEU A 13 3.896 -7.733 -3.142 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.311 -10.064 -3.318 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.890 -9.311 -3.213 1.00 0.00 H new ATOM 0 HG LEU A 13 4.479 -10.686 -0.925 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.222 -12.500 -1.372 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.178 -12.244 -2.790 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.814 -11.546 -2.753 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.681 -10.736 0.196 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.370 -9.775 -1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.111 -9.074 -0.089 1.00 0.00 H new ATOM 181 N TYR A 14 3.303 -8.272 -0.001 1.00 0.00 N ATOM 182 CA TYR A 14 2.207 -8.338 0.971 1.00 0.00 C ATOM 183 C TYR A 14 1.349 -7.060 0.962 1.00 0.00 C ATOM 184 O TYR A 14 0.144 -7.115 1.220 1.00 0.00 O ATOM 185 CB TYR A 14 2.783 -8.610 2.369 1.00 0.00 C ATOM 186 CG TYR A 14 3.694 -9.828 2.453 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.213 -11.096 2.069 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.024 -9.689 2.895 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.063 -12.218 2.116 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.875 -10.810 2.953 1.00 0.00 C ATOM 191 CZ TYR A 14 5.395 -12.078 2.559 1.00 0.00 C ATOM 192 OH TYR A 14 6.208 -13.169 2.610 1.00 0.00 O ATOM 0 H TYR A 14 4.219 -8.124 0.423 1.00 0.00 H new ATOM 0 HA TYR A 14 1.545 -9.156 0.688 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.341 -7.732 2.695 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.958 -8.741 3.069 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.191 -11.207 1.738 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.393 -8.718 3.191 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.695 -13.187 1.813 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.892 -10.700 3.298 1.00 0.00 H new ATOM 0 HH TYR A 14 7.093 -12.902 2.936 1.00 0.00 H new ATOM 202 N GLN A 15 1.944 -5.920 0.592 1.00 0.00 N ATOM 203 CA GLN A 15 1.236 -4.662 0.325 1.00 0.00 C ATOM 204 C GLN A 15 0.511 -4.695 -1.031 1.00 0.00 C ATOM 205 O GLN A 15 -0.512 -4.025 -1.180 1.00 0.00 O ATOM 206 CB GLN A 15 2.206 -3.470 0.408 1.00 0.00 C ATOM 207 CG GLN A 15 2.991 -3.448 1.731 1.00 0.00 C ATOM 208 CD GLN A 15 3.901 -2.236 1.844 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.089 -2.299 1.560 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.397 -1.088 2.244 1.00 0.00 N ATOM 0 H GLN A 15 2.953 -5.845 0.467 1.00 0.00 H new ATOM 0 HA GLN A 15 0.473 -4.538 1.094 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.906 -3.515 -0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.646 -2.541 0.305 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.291 -3.452 2.566 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.588 -4.356 1.811 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.408 -1.021 2.484 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.995 -0.265 2.314 1.00 0.00 H new ATOM 219 N LEU A 16 0.963 -5.515 -1.991 1.00 0.00 N ATOM 220 CA LEU A 16 0.219 -5.788 -3.225 1.00 0.00 C ATOM 221 C LEU A 16 -0.964 -6.747 -2.983 1.00 0.00 C ATOM 222 O LEU A 16 -2.028 -6.552 -3.566 1.00 0.00 O ATOM 223 CB LEU A 16 1.146 -6.342 -4.326 1.00 0.00 C ATOM 224 CG LEU A 16 2.370 -5.492 -4.716 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.934 -5.982 -6.049 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.082 -4.007 -4.886 1.00 0.00 C ATOM 0 H LEU A 16 1.855 -6.007 -1.932 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.189 -4.836 -3.565 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.504 -7.320 -4.004 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.547 -6.501 -5.223 1.00 0.00 H new ATOM 0 HG LEU A 16 3.068 -5.609 -3.887 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.800 -5.378 -6.322 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.234 -7.026 -5.955 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.171 -5.892 -6.822 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.000 -3.487 -5.160 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.338 -3.868 -5.671 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.701 -3.601 -3.949 1.00 0.00 H new ATOM 238 N GLU A 17 -0.837 -7.730 -2.084 1.00 0.00 N ATOM 239 CA GLU A 17 -1.934 -8.655 -1.738 1.00 0.00 C ATOM 240 C GLU A 17 -3.162 -7.974 -1.109 1.00 0.00 C ATOM 241 O GLU A 17 -4.274 -8.497 -1.218 1.00 0.00 O ATOM 242 CB GLU A 17 -1.456 -9.810 -0.845 1.00 0.00 C ATOM 243 CG GLU A 17 -0.729 -10.892 -1.648 1.00 0.00 C ATOM 244 CD GLU A 17 -0.632 -12.223 -0.887 1.00 0.00 C ATOM 245 OE1 GLU A 17 -0.014 -12.274 0.203 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.178 -13.233 -1.397 1.00 0.00 O ATOM 0 H GLU A 17 0.027 -7.911 -1.573 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.259 -9.058 -2.697 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.790 -9.421 -0.075 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.312 -10.251 -0.334 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.252 -11.053 -2.591 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.274 -10.544 -1.895 1.00 0.00 H new ATOM 253 N ASN A 18 -3.003 -6.773 -0.539 1.00 0.00 N ATOM 254 CA ASN A 18 -4.114 -5.923 -0.097 1.00 0.00 C ATOM 255 C ASN A 18 -5.084 -5.563 -1.251 1.00 0.00 C ATOM 256 O ASN A 18 -6.252 -5.252 -1.007 1.00 0.00 O ATOM 257 CB ASN A 18 -3.489 -4.666 0.538 1.00 0.00 C ATOM 258 CG ASN A 18 -4.531 -3.687 1.052 1.00 0.00 C ATOM 259 OD1 ASN A 18 -5.117 -3.867 2.111 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.794 -2.624 0.325 1.00 0.00 N ATOM 0 H ASN A 18 -2.086 -6.359 -0.370 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.728 -6.459 0.627 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.840 -4.965 1.361 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.860 -4.167 -0.199 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.488 -1.947 0.643 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.304 -2.476 -0.557 1.00 0.00 H new ATOM 267 N TYR A 19 -4.614 -5.630 -2.504 1.00 0.00 N ATOM 268 CA TYR A 19 -5.350 -5.275 -3.720 1.00 0.00 C ATOM 269 C TYR A 19 -5.783 -6.495 -4.567 1.00 0.00 C ATOM 270 O TYR A 19 -6.426 -6.315 -5.603 1.00 0.00 O ATOM 271 CB TYR A 19 -4.515 -4.262 -4.522 1.00 0.00 C ATOM 272 CG TYR A 19 -4.230 -2.966 -3.788 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.135 -2.884 -2.908 1.00 0.00 C ATOM 274 CD2 TYR A 19 -5.051 -1.841 -3.988 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.870 -1.693 -2.212 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.794 -0.643 -3.295 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.704 -0.566 -2.395 1.00 0.00 C ATOM 278 OH TYR A 19 -3.455 0.599 -1.736 1.00 0.00 O ATOM 0 H TYR A 19 -3.666 -5.948 -2.704 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.294 -4.816 -3.426 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.568 -4.726 -4.796 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.038 -4.032 -5.450 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.494 -3.742 -2.767 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.882 -1.897 -4.676 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.029 -1.638 -1.537 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.428 0.217 -3.450 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.129 1.266 -1.984 1.00 0.00 H new ATOM 288 N CYS A 20 -5.483 -7.733 -4.140 1.00 0.00 N ATOM 289 CA CYS A 20 -6.004 -8.945 -4.788 1.00 0.00 C ATOM 290 C CYS A 20 -7.525 -9.120 -4.566 1.00 0.00 C ATOM 291 O CYS A 20 -8.093 -8.601 -3.597 1.00 0.00 O ATOM 292 CB CYS A 20 -5.250 -10.205 -4.320 1.00 0.00 C ATOM 293 SG CYS A 20 -3.474 -10.310 -4.666 1.00 0.00 S ATOM 0 H CYS A 20 -4.877 -7.920 -3.341 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.836 -8.817 -5.857 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.386 -10.295 -3.242 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.731 -11.071 -4.775 1.00 0.00 H new ATOM 298 N ASN A 21 -8.157 -9.900 -5.452 1.00 0.00 N ATOM 299 CA ASN A 21 -9.599 -10.195 -5.516 1.00 0.00 C ATOM 300 C ASN A 21 -10.470 -8.918 -5.564 1.00 0.00 C ATOM 301 O ASN A 21 -10.394 -8.203 -6.591 1.00 0.00 O ATOM 302 CB ASN A 21 -9.949 -11.238 -4.426 1.00 0.00 C ATOM 303 CG ASN A 21 -11.296 -11.923 -4.622 1.00 0.00 C ATOM 304 OD1 ASN A 21 -11.390 -13.123 -4.850 1.00 0.00 O ATOM 305 ND2 ASN A 21 -12.377 -11.190 -4.524 1.00 0.00 N ATOM 306 OXT ASN A 21 -11.252 -8.656 -4.618 1.00 0.00 O ATOM 0 H ASN A 21 -7.643 -10.375 -6.194 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.851 -10.663 -6.468 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.168 -11.998 -4.403 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.943 -10.746 -3.454 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.296 -11.618 -4.637 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.300 -10.191 -4.334 1.00 0.00 H new ATOM 314 N PHE B 1 10.546 -11.537 -6.923 1.00 0.00 N ATOM 315 CA PHE B 1 9.715 -10.317 -6.764 1.00 0.00 C ATOM 316 C PHE B 1 10.527 -9.050 -7.083 1.00 0.00 C ATOM 317 O PHE B 1 11.759 -9.094 -7.097 1.00 0.00 O ATOM 318 CB PHE B 1 9.081 -10.263 -5.356 1.00 0.00 C ATOM 319 CG PHE B 1 8.114 -9.111 -5.152 1.00 0.00 C ATOM 320 CD1 PHE B 1 6.938 -9.039 -5.926 1.00 0.00 C ATOM 321 CD2 PHE B 1 8.419 -8.076 -4.247 1.00 0.00 C ATOM 322 CE1 PHE B 1 6.084 -7.929 -5.813 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.555 -6.971 -4.126 1.00 0.00 C ATOM 324 CZ PHE B 1 6.392 -6.894 -4.915 1.00 0.00 C ATOM 0 H1 PHE B 1 10.212 -12.080 -7.745 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.539 -11.264 -7.068 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.470 -12.123 -6.067 1.00 0.00 H new ATOM 0 HA PHE B 1 8.898 -10.361 -7.484 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.556 -11.200 -5.170 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.876 -10.190 -4.614 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.693 -9.840 -6.608 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.315 -8.130 -3.646 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.190 -7.872 -6.417 1.00 0.00 H new ATOM 0 HE2 PHE B 1 7.785 -6.181 -3.426 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.737 -6.040 -4.830 1.00 0.00 H new ATOM 336 N VAL B 2 9.855 -7.922 -7.361 1.00 0.00 N ATOM 337 CA VAL B 2 10.470 -6.631 -7.745 1.00 0.00 C ATOM 338 C VAL B 2 10.067 -5.492 -6.806 1.00 0.00 C ATOM 339 O VAL B 2 8.916 -5.376 -6.395 1.00 0.00 O ATOM 340 CB VAL B 2 10.166 -6.249 -9.211 1.00 0.00 C ATOM 341 CG1 VAL B 2 10.999 -7.106 -10.169 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.683 -6.372 -9.602 1.00 0.00 C ATOM 0 H VAL B 2 8.837 -7.876 -7.325 1.00 0.00 H new ATOM 0 HA VAL B 2 11.546 -6.778 -7.652 1.00 0.00 H new ATOM 0 HB VAL B 2 10.431 -5.195 -9.293 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.774 -6.825 -11.198 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.059 -6.945 -9.973 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.758 -8.158 -10.019 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.557 -6.085 -10.646 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.355 -7.403 -9.467 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.085 -5.715 -8.971 1.00 0.00 H new ATOM 352 N ASN B 3 11.036 -4.633 -6.481 1.00 0.00 N ATOM 353 CA ASN B 3 10.955 -3.602 -5.440 1.00 0.00 C ATOM 354 C ASN B 3 11.654 -2.293 -5.877 1.00 0.00 C ATOM 355 O ASN B 3 12.455 -1.709 -5.148 1.00 0.00 O ATOM 356 CB ASN B 3 11.494 -4.211 -4.127 1.00 0.00 C ATOM 357 CG ASN B 3 12.871 -4.862 -4.243 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.678 -4.581 -5.121 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.168 -5.804 -3.381 1.00 0.00 N ATOM 0 H ASN B 3 11.939 -4.636 -6.956 1.00 0.00 H new ATOM 0 HA ASN B 3 9.922 -3.299 -5.269 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.540 -3.427 -3.371 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.784 -4.957 -3.770 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.061 -6.292 -3.447 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.506 -6.049 -2.645 1.00 0.00 H new ATOM 366 N GLN B 4 11.363 -1.851 -7.105 1.00 0.00 N ATOM 367 CA GLN B 4 12.046 -0.756 -7.809 1.00 0.00 C ATOM 368 C GLN B 4 11.051 0.257 -8.410 1.00 0.00 C ATOM 369 O GLN B 4 10.990 0.449 -9.625 1.00 0.00 O ATOM 370 CB GLN B 4 13.065 -1.335 -8.813 1.00 0.00 C ATOM 371 CG GLN B 4 12.496 -2.388 -9.781 1.00 0.00 C ATOM 372 CD GLN B 4 13.528 -2.815 -10.822 1.00 0.00 C ATOM 373 OE1 GLN B 4 13.507 -2.398 -11.973 1.00 0.00 O ATOM 374 NE2 GLN B 4 14.485 -3.650 -10.460 1.00 0.00 N ATOM 0 H GLN B 4 10.613 -2.263 -7.661 1.00 0.00 H new ATOM 0 HA GLN B 4 12.619 -0.166 -7.094 1.00 0.00 H new ATOM 0 HB2 GLN B 4 13.484 -0.515 -9.397 1.00 0.00 H new ATOM 0 HB3 GLN B 4 13.888 -1.782 -8.256 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.166 -3.260 -9.217 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.618 -1.983 -10.284 1.00 0.00 H new ATOM 0 HE21 GLN B 4 14.516 -4.006 -9.505 1.00 0.00 H new ATOM 0 HE22 GLN B 4 15.193 -3.938 -11.136 1.00 0.00 H new ATOM 383 N HIS B 5 10.238 0.874 -7.540 1.00 0.00 N ATOM 384 CA HIS B 5 9.289 1.960 -7.840 1.00 0.00 C ATOM 385 C HIS B 5 8.414 1.716 -9.091 1.00 0.00 C ATOM 386 O HIS B 5 8.345 2.537 -10.010 1.00 0.00 O ATOM 387 CB HIS B 5 9.992 3.330 -7.778 1.00 0.00 C ATOM 388 CG HIS B 5 11.145 3.528 -8.736 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.057 3.600 -10.108 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.466 3.670 -8.407 1.00 0.00 C ATOM 391 CE1 HIS B 5 12.294 3.769 -10.604 1.00 0.00 C ATOM 392 NE2 HIS B 5 13.192 3.827 -9.599 1.00 0.00 N ATOM 0 H HIS B 5 10.223 0.616 -6.553 1.00 0.00 H new ATOM 0 HA HIS B 5 8.540 1.969 -7.048 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.250 4.106 -7.968 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.359 3.482 -6.763 1.00 0.00 H new ATOM 0 HD1 HIS B 5 10.198 3.536 -10.655 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.877 3.663 -7.408 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.534 3.847 -11.654 1.00 0.00 H new ATOM 400 N LEU B 6 7.754 0.553 -9.131 1.00 0.00 N ATOM 401 CA LEU B 6 6.884 0.127 -10.229 1.00 0.00 C ATOM 402 C LEU B 6 5.703 1.105 -10.354 1.00 0.00 C ATOM 403 O LEU B 6 5.049 1.422 -9.360 1.00 0.00 O ATOM 404 CB LEU B 6 6.370 -1.313 -9.996 1.00 0.00 C ATOM 405 CG LEU B 6 7.392 -2.463 -9.866 1.00 0.00 C ATOM 406 CD1 LEU B 6 8.525 -2.397 -10.889 1.00 0.00 C ATOM 407 CD2 LEU B 6 8.004 -2.570 -8.468 1.00 0.00 C ATOM 0 H LEU B 6 7.813 -0.135 -8.380 1.00 0.00 H new ATOM 0 HA LEU B 6 7.457 0.132 -11.156 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.768 -1.304 -9.087 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.700 -1.560 -10.820 1.00 0.00 H new ATOM 0 HG LEU B 6 6.797 -3.354 -10.065 1.00 0.00 H new ATOM 0 HD11 LEU B 6 9.203 -3.237 -10.736 1.00 0.00 H new ATOM 0 HD12 LEU B 6 8.110 -2.445 -11.896 1.00 0.00 H new ATOM 0 HD13 LEU B 6 9.072 -1.462 -10.766 1.00 0.00 H new ATOM 0 HD21 LEU B 6 8.713 -3.397 -8.444 1.00 0.00 H new ATOM 0 HD22 LEU B 6 8.521 -1.642 -8.225 1.00 0.00 H new ATOM 0 HD23 LEU B 6 7.214 -2.748 -7.738 1.00 0.00 H new ATOM 419 N CYS B 7 5.422 1.576 -11.573 1.00 0.00 N ATOM 420 CA CYS B 7 4.416 2.609 -11.848 1.00 0.00 C ATOM 421 C CYS B 7 3.597 2.281 -13.107 1.00 0.00 C ATOM 422 O CYS B 7 4.125 1.703 -14.063 1.00 0.00 O ATOM 423 CB CYS B 7 5.132 3.960 -11.994 1.00 0.00 C ATOM 424 SG CYS B 7 4.267 5.377 -11.268 1.00 0.00 S ATOM 0 H CYS B 7 5.896 1.244 -12.413 1.00 0.00 H new ATOM 0 HA CYS B 7 3.710 2.652 -11.019 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.117 3.882 -11.534 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.290 4.156 -13.055 1.00 0.00 H new ATOM 429 N GLY B 8 2.315 2.658 -13.119 1.00 0.00 N ATOM 430 CA GLY B 8 1.410 2.418 -14.249 1.00 0.00 C ATOM 431 C GLY B 8 1.323 0.933 -14.617 1.00 0.00 C ATOM 432 O GLY B 8 1.103 0.079 -13.751 1.00 0.00 O ATOM 0 H GLY B 8 1.872 3.142 -12.339 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.415 2.788 -14.000 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.754 2.985 -15.114 1.00 0.00 H new ATOM 436 N SER B 9 1.563 0.615 -15.891 1.00 0.00 N ATOM 437 CA SER B 9 1.592 -0.759 -16.419 1.00 0.00 C ATOM 438 C SER B 9 2.515 -1.702 -15.636 1.00 0.00 C ATOM 439 O SER B 9 2.200 -2.880 -15.502 1.00 0.00 O ATOM 440 CB SER B 9 2.064 -0.740 -17.878 1.00 0.00 C ATOM 441 OG SER B 9 1.275 0.150 -18.656 1.00 0.00 O ATOM 0 H SER B 9 1.748 1.320 -16.605 1.00 0.00 H new ATOM 0 HA SER B 9 0.574 -1.138 -16.325 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.110 -0.437 -17.922 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.005 -1.745 -18.296 1.00 0.00 H new ATOM 0 HG SER B 9 1.595 0.147 -19.582 1.00 0.00 H new ATOM 447 N HIS B 10 3.618 -1.200 -15.067 1.00 0.00 N ATOM 448 CA HIS B 10 4.552 -2.002 -14.266 1.00 0.00 C ATOM 449 C HIS B 10 3.992 -2.361 -12.883 1.00 0.00 C ATOM 450 O HIS B 10 4.283 -3.439 -12.362 1.00 0.00 O ATOM 451 CB HIS B 10 5.872 -1.242 -14.112 1.00 0.00 C ATOM 452 CG HIS B 10 6.474 -0.828 -15.426 1.00 0.00 C ATOM 453 ND1 HIS B 10 6.415 0.421 -16.001 1.00 0.00 N ATOM 454 CD2 HIS B 10 7.145 -1.642 -16.295 1.00 0.00 C ATOM 455 CE1 HIS B 10 7.036 0.362 -17.190 1.00 0.00 C ATOM 456 NE2 HIS B 10 7.499 -0.882 -17.417 1.00 0.00 N ATOM 0 H HIS B 10 3.889 -0.220 -15.150 1.00 0.00 H new ATOM 0 HA HIS B 10 4.713 -2.941 -14.796 1.00 0.00 H new ATOM 0 HB2 HIS B 10 5.704 -0.355 -13.501 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.584 -1.869 -13.575 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.364 -2.689 -16.143 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.148 1.195 -17.869 1.00 0.00 H new ATOM 0 HE2 HIS B 10 8.006 -1.206 -18.241 1.00 0.00 H new ATOM 464 N LEU B 11 3.169 -1.486 -12.293 1.00 0.00 N ATOM 465 CA LEU B 11 2.504 -1.746 -11.014 1.00 0.00 C ATOM 466 C LEU B 11 1.309 -2.689 -11.199 1.00 0.00 C ATOM 467 O LEU B 11 1.098 -3.576 -10.373 1.00 0.00 O ATOM 468 CB LEU B 11 2.129 -0.398 -10.373 1.00 0.00 C ATOM 469 CG LEU B 11 1.607 -0.467 -8.927 1.00 0.00 C ATOM 470 CD1 LEU B 11 2.476 -1.303 -7.988 1.00 0.00 C ATOM 471 CD2 LEU B 11 1.538 0.958 -8.366 1.00 0.00 C ATOM 0 H LEU B 11 2.946 -0.574 -12.692 1.00 0.00 H new ATOM 0 HA LEU B 11 3.177 -2.265 -10.331 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.006 0.249 -10.392 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.368 0.078 -10.992 1.00 0.00 H new ATOM 0 HG LEU B 11 0.631 -0.950 -8.973 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.039 -1.301 -6.989 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.530 -2.327 -8.358 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.479 -0.879 -7.946 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.170 0.928 -7.341 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.533 1.404 -8.381 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.863 1.557 -8.977 1.00 0.00 H new ATOM 483 N VAL B 12 0.597 -2.575 -12.327 1.00 0.00 N ATOM 484 CA VAL B 12 -0.438 -3.534 -12.766 1.00 0.00 C ATOM 485 C VAL B 12 0.177 -4.911 -13.047 1.00 0.00 C ATOM 486 O VAL B 12 -0.360 -5.929 -12.617 1.00 0.00 O ATOM 487 CB VAL B 12 -1.172 -2.972 -14.001 1.00 0.00 C ATOM 488 CG1 VAL B 12 -2.175 -3.955 -14.613 1.00 0.00 C ATOM 489 CG2 VAL B 12 -1.950 -1.704 -13.617 1.00 0.00 C ATOM 0 H VAL B 12 0.723 -1.799 -12.977 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.166 -3.669 -11.966 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.396 -2.767 -14.738 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.655 -3.495 -15.477 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.653 -4.859 -14.926 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.932 -4.211 -13.872 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.465 -1.314 -14.495 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.680 -1.945 -12.845 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.257 -0.952 -13.239 1.00 0.00 H new ATOM 499 N GLU B 13 1.343 -4.959 -13.699 1.00 0.00 N ATOM 500 CA GLU B 13 2.116 -6.188 -13.927 1.00 0.00 C ATOM 501 C GLU B 13 2.603 -6.823 -12.613 1.00 0.00 C ATOM 502 O GLU B 13 2.499 -8.040 -12.445 1.00 0.00 O ATOM 503 CB GLU B 13 3.277 -5.857 -14.881 1.00 0.00 C ATOM 504 CG GLU B 13 4.221 -7.032 -15.155 1.00 0.00 C ATOM 505 CD GLU B 13 5.183 -6.703 -16.313 1.00 0.00 C ATOM 506 OE1 GLU B 13 6.194 -5.993 -16.081 1.00 0.00 O ATOM 507 OE2 GLU B 13 4.942 -7.156 -17.460 1.00 0.00 O ATOM 0 H GLU B 13 1.786 -4.129 -14.092 1.00 0.00 H new ATOM 0 HA GLU B 13 1.474 -6.940 -14.385 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.866 -5.508 -15.828 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.854 -5.033 -14.461 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.793 -7.262 -14.256 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.640 -7.921 -15.400 1.00 0.00 H new ATOM 514 N ALA B 14 3.061 -6.023 -11.645 1.00 0.00 N ATOM 515 CA ALA B 14 3.437 -6.518 -10.318 1.00 0.00 C ATOM 516 C ALA B 14 2.220 -7.055 -9.537 1.00 0.00 C ATOM 517 O ALA B 14 2.322 -8.078 -8.856 1.00 0.00 O ATOM 518 CB ALA B 14 4.138 -5.387 -9.561 1.00 0.00 C ATOM 0 H ALA B 14 3.181 -5.017 -11.759 1.00 0.00 H new ATOM 0 HA ALA B 14 4.118 -7.362 -10.428 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.426 -5.737 -8.570 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.028 -5.079 -10.110 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.460 -4.539 -9.464 1.00 0.00 H new ATOM 524 N LEU B 15 1.057 -6.412 -9.683 1.00 0.00 N ATOM 525 CA LEU B 15 -0.205 -6.884 -9.115 1.00 0.00 C ATOM 526 C LEU B 15 -0.597 -8.253 -9.684 1.00 0.00 C ATOM 527 O LEU B 15 -0.888 -9.179 -8.929 1.00 0.00 O ATOM 528 CB LEU B 15 -1.328 -5.841 -9.359 1.00 0.00 C ATOM 529 CG LEU B 15 -2.023 -5.316 -8.095 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.550 -6.453 -7.227 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.084 -4.455 -7.259 1.00 0.00 C ATOM 0 H LEU B 15 0.967 -5.540 -10.205 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.069 -7.004 -8.040 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.903 -4.994 -9.898 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.081 -6.288 -10.009 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.862 -4.710 -8.437 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.035 -6.041 -6.342 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.271 -7.041 -7.795 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.721 -7.092 -6.922 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.609 -4.100 -6.372 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.220 -5.047 -6.957 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.751 -3.601 -7.849 1.00 0.00 H new ATOM 543 N TYR B 16 -0.529 -8.415 -11.008 1.00 0.00 N ATOM 544 CA TYR B 16 -0.798 -9.686 -11.679 1.00 0.00 C ATOM 545 C TYR B 16 0.192 -10.791 -11.260 1.00 0.00 C ATOM 546 O TYR B 16 -0.218 -11.933 -11.046 1.00 0.00 O ATOM 547 CB TYR B 16 -0.758 -9.466 -13.198 1.00 0.00 C ATOM 548 CG TYR B 16 -1.012 -10.732 -14.004 1.00 0.00 C ATOM 549 CD1 TYR B 16 -2.238 -11.418 -13.881 1.00 0.00 C ATOM 550 CD2 TYR B 16 -0.007 -11.248 -14.848 1.00 0.00 C ATOM 551 CE1 TYR B 16 -2.460 -12.610 -14.596 1.00 0.00 C ATOM 552 CE2 TYR B 16 -0.229 -12.438 -15.570 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.456 -13.127 -15.443 1.00 0.00 C ATOM 554 OH TYR B 16 -1.676 -14.281 -16.131 1.00 0.00 O ATOM 0 H TYR B 16 -0.283 -7.660 -11.648 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.788 -10.030 -11.379 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.503 -8.718 -13.468 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.216 -9.060 -13.472 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.010 -11.027 -13.235 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.936 -10.730 -14.941 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.401 -13.130 -14.496 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.541 -12.824 -16.222 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.885 -14.497 -16.668 1.00 0.00 H new ATOM 564 N LEU B 17 1.472 -10.449 -11.077 1.00 0.00 N ATOM 565 CA LEU B 17 2.527 -11.381 -10.659 1.00 0.00 C ATOM 566 C LEU B 17 2.281 -11.942 -9.243 1.00 0.00 C ATOM 567 O LEU B 17 2.603 -13.102 -8.970 1.00 0.00 O ATOM 568 CB LEU B 17 3.877 -10.645 -10.772 1.00 0.00 C ATOM 569 CG LEU B 17 5.126 -11.470 -10.402 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.332 -12.658 -11.345 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.367 -10.576 -10.468 1.00 0.00 C ATOM 0 H LEU B 17 1.811 -9.497 -11.218 1.00 0.00 H new ATOM 0 HA LEU B 17 2.530 -12.254 -11.312 1.00 0.00 H new ATOM 0 HB2 LEU B 17 3.990 -10.289 -11.796 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.844 -9.764 -10.131 1.00 0.00 H new ATOM 0 HG LEU B 17 4.974 -11.855 -9.393 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.223 -13.210 -11.046 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.464 -13.316 -11.296 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.455 -12.295 -12.365 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.250 -11.159 -10.206 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.478 -10.182 -11.478 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.257 -9.749 -9.766 1.00 0.00 H new ATOM 583 N VAL B 18 1.682 -11.143 -8.355 1.00 0.00 N ATOM 584 CA VAL B 18 1.349 -11.531 -6.974 1.00 0.00 C ATOM 585 C VAL B 18 -0.013 -12.234 -6.883 1.00 0.00 C ATOM 586 O VAL B 18 -0.120 -13.277 -6.233 1.00 0.00 O ATOM 587 CB VAL B 18 1.434 -10.297 -6.054 1.00 0.00 C ATOM 588 CG1 VAL B 18 0.829 -10.535 -4.668 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.908 -9.921 -5.857 1.00 0.00 C ATOM 0 H VAL B 18 1.407 -10.186 -8.578 1.00 0.00 H new ATOM 0 HA VAL B 18 2.081 -12.263 -6.634 1.00 0.00 H new ATOM 0 HB VAL B 18 0.865 -9.505 -6.541 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.921 -9.628 -4.070 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.224 -10.797 -4.771 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.359 -11.350 -4.175 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.977 -9.049 -5.207 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.439 -10.757 -5.401 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.357 -9.690 -6.823 1.00 0.00 H new ATOM 599 N CYS B 19 -1.056 -11.706 -7.527 1.00 0.00 N ATOM 600 CA CYS B 19 -2.413 -12.242 -7.383 1.00 0.00 C ATOM 601 C CYS B 19 -2.680 -13.471 -8.268 1.00 0.00 C ATOM 602 O CYS B 19 -3.387 -14.385 -7.835 1.00 0.00 O ATOM 603 CB CYS B 19 -3.432 -11.132 -7.639 1.00 0.00 C ATOM 604 SG CYS B 19 -3.235 -9.675 -6.578 1.00 0.00 S ATOM 0 H CYS B 19 -0.987 -10.905 -8.155 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.517 -12.599 -6.358 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.358 -10.820 -8.681 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.434 -11.536 -7.498 1.00 0.00 H new ATOM 609 N GLY B 20 -2.112 -13.525 -9.477 1.00 0.00 N ATOM 610 CA GLY B 20 -2.363 -14.593 -10.448 1.00 0.00 C ATOM 611 C GLY B 20 -3.849 -14.720 -10.810 1.00 0.00 C ATOM 612 O GLY B 20 -4.531 -13.725 -11.064 1.00 0.00 O ATOM 0 H GLY B 20 -1.457 -12.819 -9.812 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.787 -14.400 -11.353 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.009 -15.540 -10.041 1.00 0.00 H new ATOM 616 N GLU B 21 -4.370 -15.948 -10.783 1.00 0.00 N ATOM 617 CA GLU B 21 -5.772 -16.265 -11.105 1.00 0.00 C ATOM 618 C GLU B 21 -6.796 -15.755 -10.068 1.00 0.00 C ATOM 619 O GLU B 21 -8.004 -15.840 -10.309 1.00 0.00 O ATOM 620 CB GLU B 21 -5.923 -17.782 -11.315 1.00 0.00 C ATOM 621 CG GLU B 21 -5.101 -18.300 -12.507 1.00 0.00 C ATOM 622 CD GLU B 21 -5.363 -19.797 -12.749 1.00 0.00 C ATOM 623 OE1 GLU B 21 -6.312 -20.143 -13.496 1.00 0.00 O ATOM 624 OE2 GLU B 21 -4.610 -20.644 -12.205 1.00 0.00 O ATOM 0 H GLU B 21 -3.822 -16.771 -10.532 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.004 -15.728 -12.025 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.611 -18.303 -10.410 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -6.975 -18.020 -11.473 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -5.356 -17.733 -13.403 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -4.040 -18.139 -12.319 1.00 0.00 H new ATOM 631 N ARG B 22 -6.348 -15.190 -8.933 1.00 0.00 N ATOM 632 CA ARG B 22 -7.223 -14.556 -7.921 1.00 0.00 C ATOM 633 C ARG B 22 -7.857 -13.242 -8.402 1.00 0.00 C ATOM 634 O ARG B 22 -8.863 -12.808 -7.836 1.00 0.00 O ATOM 635 CB ARG B 22 -6.442 -14.311 -6.615 1.00 0.00 C ATOM 636 CG ARG B 22 -5.923 -15.609 -5.976 1.00 0.00 C ATOM 637 CD ARG B 22 -5.196 -15.346 -4.651 1.00 0.00 C ATOM 638 NE ARG B 22 -3.853 -14.759 -4.838 1.00 0.00 N ATOM 639 CZ ARG B 22 -3.067 -14.333 -3.858 1.00 0.00 C ATOM 640 NH1 ARG B 22 -3.446 -14.307 -2.614 1.00 0.00 N ATOM 641 NH2 ARG B 22 -1.854 -13.922 -4.053 1.00 0.00 N ATOM 0 H ARG B 22 -5.359 -15.158 -8.686 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.040 -15.255 -7.743 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.599 -13.651 -6.820 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -7.086 -13.794 -5.904 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -6.759 -16.287 -5.803 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.245 -16.108 -6.669 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -5.798 -14.675 -4.039 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -5.104 -16.282 -4.101 1.00 0.00 H new ATOM 0 HE ARG B 22 -3.504 -14.675 -5.793 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -4.382 -14.623 -2.359 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.807 -13.971 -1.893 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -1.463 -13.916 -4.995 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.290 -13.604 -3.265 1.00 0.00 H new ATOM 655 N GLY B 23 -7.287 -12.609 -9.434 1.00 0.00 N ATOM 656 CA GLY B 23 -7.666 -11.267 -9.895 1.00 0.00 C ATOM 657 C GLY B 23 -7.264 -10.156 -8.913 1.00 0.00 C ATOM 658 O GLY B 23 -6.710 -10.421 -7.842 1.00 0.00 O ATOM 0 H GLY B 23 -6.534 -13.023 -9.984 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.199 -11.076 -10.861 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -8.744 -11.234 -10.050 1.00 0.00 H new ATOM 662 N PHE B 24 -7.488 -8.896 -9.295 1.00 0.00 N ATOM 663 CA PHE B 24 -7.143 -7.715 -8.492 1.00 0.00 C ATOM 664 C PHE B 24 -7.900 -6.444 -8.924 1.00 0.00 C ATOM 665 O PHE B 24 -8.527 -6.405 -9.989 1.00 0.00 O ATOM 666 CB PHE B 24 -5.627 -7.467 -8.581 1.00 0.00 C ATOM 667 CG PHE B 24 -5.070 -7.187 -9.966 1.00 0.00 C ATOM 668 CD1 PHE B 24 -4.630 -8.249 -10.781 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.962 -5.864 -10.431 1.00 0.00 C ATOM 670 CE1 PHE B 24 -4.111 -7.985 -12.060 1.00 0.00 C ATOM 671 CE2 PHE B 24 -4.436 -5.601 -11.707 1.00 0.00 C ATOM 672 CZ PHE B 24 -4.015 -6.665 -12.522 1.00 0.00 C ATOM 0 H PHE B 24 -7.922 -8.661 -10.188 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.444 -7.926 -7.466 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.380 -6.624 -7.936 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.114 -8.339 -8.176 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.692 -9.266 -10.423 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.285 -5.046 -9.804 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.785 -8.801 -12.688 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.356 -4.584 -12.060 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.617 -6.466 -13.506 1.00 0.00 H new ATOM 682 N PHE B 25 -7.785 -5.395 -8.107 1.00 0.00 N ATOM 683 CA PHE B 25 -8.225 -4.026 -8.408 1.00 0.00 C ATOM 684 C PHE B 25 -7.047 -3.037 -8.321 1.00 0.00 C ATOM 685 O PHE B 25 -6.041 -3.312 -7.662 1.00 0.00 O ATOM 686 CB PHE B 25 -9.412 -3.637 -7.512 1.00 0.00 C ATOM 687 CG PHE B 25 -9.132 -3.580 -6.019 1.00 0.00 C ATOM 688 CD1 PHE B 25 -9.239 -4.744 -5.232 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.786 -2.356 -5.409 1.00 0.00 C ATOM 690 CE1 PHE B 25 -8.996 -4.689 -3.847 1.00 0.00 C ATOM 691 CE2 PHE B 25 -8.550 -2.299 -4.023 1.00 0.00 C ATOM 692 CZ PHE B 25 -8.650 -3.465 -3.243 1.00 0.00 C ATOM 0 H PHE B 25 -7.367 -5.476 -7.180 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.581 -3.981 -9.437 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.777 -2.660 -7.830 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.219 -4.350 -7.683 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.509 -5.682 -5.694 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.702 -1.461 -6.007 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.075 -5.584 -3.248 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.292 -1.359 -3.558 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.461 -3.422 -2.180 1.00 0.00 H new ATOM 702 N TYR B 26 -7.141 -1.902 -9.012 1.00 0.00 N ATOM 703 CA TYR B 26 -6.056 -0.922 -9.151 1.00 0.00 C ATOM 704 C TYR B 26 -6.594 0.516 -9.249 1.00 0.00 C ATOM 705 O TYR B 26 -7.715 0.743 -9.714 1.00 0.00 O ATOM 706 CB TYR B 26 -5.238 -1.305 -10.394 1.00 0.00 C ATOM 707 CG TYR B 26 -4.121 -0.345 -10.728 1.00 0.00 C ATOM 708 CD1 TYR B 26 -2.918 -0.398 -10.004 1.00 0.00 C ATOM 709 CD2 TYR B 26 -4.300 0.620 -11.736 1.00 0.00 C ATOM 710 CE1 TYR B 26 -1.895 0.525 -10.285 1.00 0.00 C ATOM 711 CE2 TYR B 26 -3.274 1.541 -12.025 1.00 0.00 C ATOM 712 CZ TYR B 26 -2.065 1.495 -11.295 1.00 0.00 C ATOM 713 OH TYR B 26 -1.062 2.377 -11.561 1.00 0.00 O ATOM 0 H TYR B 26 -7.992 -1.629 -9.504 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.422 -0.943 -8.264 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.814 -2.298 -10.243 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.910 -1.372 -11.249 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -2.780 -1.144 -9.235 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.227 0.655 -12.290 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -0.973 0.491 -9.724 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.411 2.279 -12.801 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.338 2.978 -12.284 1.00 0.00 H new