USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 346 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 12 SER OG : rot -170:sc= -0.46 USER MOD Set 1.2: A 15 GLN : amide:sc= 0 X(o=-0.46,f=-0.46) USER MOD Single : A 5 GLN : amide:sc= -0.118 K(o=-0.12,f=-1.6!) USER MOD Single : A 8 THR OG1 : rot -170:sc= -0.147 USER MOD Single : A 9 SER OG : rot 46:sc= 0.996 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 173:sc= 1.06 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : B 1 PHE N :NH3+ -170:sc= -2.19! (180deg=-2.37!) USER MOD Single : B 3 ASN : amide:sc= -0.641 X(o=-0.64,f=-0.66) USER MOD Single : B 4 GLN : amide:sc= -0.912 K(o=-0.91,f=-1.5!) USER MOD Single : B 5 HIS : no HD1:sc= -1.86 K(o=-1.9,f=-1.1) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -151:sc= -2.68! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.386 4.700 2.800 1.00 0.00 N ATOM 11 CA ILE A 2 -6.744 4.082 1.606 1.00 0.00 C ATOM 12 C ILE A 2 -6.479 5.159 0.551 1.00 0.00 C ATOM 13 O ILE A 2 -5.415 5.742 0.493 1.00 0.00 O ATOM 14 CB ILE A 2 -7.675 3.017 1.026 1.00 0.00 C ATOM 15 CG1 ILE A 2 -7.942 1.933 2.076 1.00 0.00 C ATOM 16 CG2 ILE A 2 -7.033 2.390 -0.208 1.00 0.00 C ATOM 17 CD1 ILE A 2 -6.629 1.527 2.746 1.00 0.00 C ATOM 0 HA ILE A 2 -5.799 3.622 1.897 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.619 3.482 0.744 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.643 2.303 2.824 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.405 1.065 1.607 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.699 1.631 -0.619 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.855 3.161 -0.957 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.085 1.929 0.070 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.824 0.756 3.492 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.942 1.139 1.994 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.184 2.396 3.230 1.00 0.00 H new ATOM 29 N VAL A 3 -7.446 5.431 -0.276 1.00 0.00 N ATOM 30 CA VAL A 3 -7.274 6.471 -1.326 1.00 0.00 C ATOM 31 C VAL A 3 -6.867 7.778 -0.654 1.00 0.00 C ATOM 32 O VAL A 3 -5.967 8.469 -1.086 1.00 0.00 O ATOM 33 CB VAL A 3 -8.611 6.641 -2.074 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.907 8.119 -2.363 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.550 5.878 -3.398 1.00 0.00 C ATOM 0 H VAL A 3 -8.357 4.973 -0.270 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.502 6.182 -2.039 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.406 6.247 -1.441 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.857 8.203 -2.891 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.964 8.669 -1.424 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.111 8.536 -2.980 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.494 5.996 -3.930 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.738 6.273 -4.008 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.374 4.820 -3.201 1.00 0.00 H new ATOM 45 N GLU A 4 -7.546 8.117 0.394 1.00 0.00 N ATOM 46 CA GLU A 4 -7.234 9.384 1.107 1.00 0.00 C ATOM 47 C GLU A 4 -5.764 9.396 1.526 1.00 0.00 C ATOM 48 O GLU A 4 -5.171 10.440 1.718 1.00 0.00 O ATOM 49 CB GLU A 4 -8.121 9.502 2.348 1.00 0.00 C ATOM 50 CG GLU A 4 -7.753 8.401 3.345 1.00 0.00 C ATOM 51 CD GLU A 4 -8.376 8.712 4.707 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.478 9.235 4.728 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.740 8.422 5.707 1.00 0.00 O ATOM 0 H GLU A 4 -8.309 7.571 0.794 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.423 10.226 0.442 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.992 10.482 2.808 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.171 9.417 2.067 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.108 7.436 2.984 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.669 8.328 3.438 1.00 0.00 H new ATOM 60 N GLN A 5 -5.172 8.247 1.678 1.00 0.00 N ATOM 61 CA GLN A 5 -3.742 8.197 2.094 1.00 0.00 C ATOM 62 C GLN A 5 -2.854 7.804 0.913 1.00 0.00 C ATOM 63 O GLN A 5 -1.698 8.167 0.850 1.00 0.00 O ATOM 64 CB GLN A 5 -3.573 7.171 3.214 1.00 0.00 C ATOM 65 CG GLN A 5 -3.144 7.883 4.499 1.00 0.00 C ATOM 66 CD GLN A 5 -2.486 6.875 5.443 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.827 5.953 5.005 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.637 7.014 6.732 1.00 0.00 N ATOM 0 H GLN A 5 -5.615 7.340 1.533 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.446 9.185 2.446 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.509 6.637 3.377 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.827 6.428 2.931 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.447 8.688 4.266 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.009 8.339 4.981 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.190 7.788 7.100 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.202 6.349 7.371 1.00 0.00 H new ATOM 77 N CYS A 6 -3.371 7.049 -0.010 1.00 0.00 N ATOM 78 CA CYS A 6 -2.533 6.616 -1.168 1.00 0.00 C ATOM 79 C CYS A 6 -2.821 7.481 -2.396 1.00 0.00 C ATOM 80 O CYS A 6 -1.932 7.790 -3.164 1.00 0.00 O ATOM 81 CB CYS A 6 -2.852 5.160 -1.509 1.00 0.00 C ATOM 82 SG CYS A 6 -2.210 4.071 -0.214 1.00 0.00 S ATOM 0 H CYS A 6 -4.333 6.711 -0.017 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.483 6.722 -0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.930 5.028 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.410 4.897 -2.470 1.00 0.00 H new ATOM 87 N CYS A 7 -4.048 7.856 -2.605 1.00 0.00 N ATOM 88 CA CYS A 7 -4.365 8.675 -3.807 1.00 0.00 C ATOM 89 C CYS A 7 -3.988 10.138 -3.563 1.00 0.00 C ATOM 90 O CYS A 7 -3.176 10.703 -4.268 1.00 0.00 O ATOM 91 CB CYS A 7 -5.861 8.584 -4.110 1.00 0.00 C ATOM 92 SG CYS A 7 -6.210 9.297 -5.741 1.00 0.00 S ATOM 0 H CYS A 7 -4.841 7.634 -2.003 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.794 8.294 -4.653 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.183 7.543 -4.083 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.428 9.113 -3.344 1.00 0.00 H new ATOM 97 N THR A 8 -4.581 10.758 -2.582 1.00 0.00 N ATOM 98 CA THR A 8 -4.264 12.188 -2.307 1.00 0.00 C ATOM 99 C THR A 8 -2.780 12.335 -1.970 1.00 0.00 C ATOM 100 O THR A 8 -2.237 13.423 -1.983 1.00 0.00 O ATOM 101 CB THR A 8 -5.108 12.682 -1.128 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.188 11.783 -0.911 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.659 14.075 -1.440 1.00 0.00 C ATOM 0 H THR A 8 -5.271 10.338 -1.959 1.00 0.00 H new ATOM 0 HA THR A 8 -4.491 12.782 -3.192 1.00 0.00 H new ATOM 0 HB THR A 8 -4.488 12.730 -0.233 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.815 12.174 -0.267 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.259 14.425 -0.600 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.832 14.765 -1.607 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.279 14.029 -2.335 1.00 0.00 H new ATOM 111 N SER A 9 -2.116 11.255 -1.667 1.00 0.00 N ATOM 112 CA SER A 9 -0.668 11.350 -1.332 1.00 0.00 C ATOM 113 C SER A 9 -0.069 9.951 -1.206 1.00 0.00 C ATOM 114 O SER A 9 -0.656 8.969 -1.616 1.00 0.00 O ATOM 115 CB SER A 9 -0.503 12.095 -0.006 1.00 0.00 C ATOM 116 OG SER A 9 -0.159 13.449 -0.268 1.00 0.00 O ATOM 0 H SER A 9 -2.511 10.315 -1.637 1.00 0.00 H new ATOM 0 HA SER A 9 -0.151 11.890 -2.125 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.428 12.047 0.569 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.272 11.621 0.597 1.00 0.00 H new ATOM 0 HG SER A 9 -0.745 13.806 -0.967 1.00 0.00 H new ATOM 122 N ILE A 10 1.108 9.859 -0.652 1.00 0.00 N ATOM 123 CA ILE A 10 1.770 8.532 -0.506 1.00 0.00 C ATOM 124 C ILE A 10 1.229 7.806 0.724 1.00 0.00 C ATOM 125 O ILE A 10 0.496 8.358 1.519 1.00 0.00 O ATOM 126 CB ILE A 10 3.284 8.702 -0.333 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.744 10.096 -0.793 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.001 7.631 -1.151 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.175 10.419 -2.179 1.00 0.00 C ATOM 0 H ILE A 10 1.643 10.650 -0.292 1.00 0.00 H new ATOM 0 HA ILE A 10 1.563 7.954 -1.407 1.00 0.00 H new ATOM 0 HB ILE A 10 3.528 8.597 0.724 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.418 10.848 -0.075 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.833 10.135 -0.822 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.079 7.744 -1.034 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.700 6.644 -0.801 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.737 7.739 -2.203 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.511 11.409 -2.488 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.523 9.677 -2.897 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.086 10.402 -2.138 1.00 0.00 H new ATOM 141 N CYS A 11 1.608 6.568 0.890 1.00 0.00 N ATOM 142 CA CYS A 11 1.146 5.784 2.068 1.00 0.00 C ATOM 143 C CYS A 11 2.183 4.704 2.373 1.00 0.00 C ATOM 144 O CYS A 11 3.280 4.724 1.853 1.00 0.00 O ATOM 145 CB CYS A 11 -0.209 5.134 1.771 1.00 0.00 C ATOM 146 SG CYS A 11 -0.294 4.660 0.028 1.00 0.00 S ATOM 0 H CYS A 11 2.224 6.063 0.253 1.00 0.00 H new ATOM 0 HA CYS A 11 1.032 6.445 2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.348 4.257 2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.015 5.828 2.008 1.00 0.00 H new ATOM 151 N SER A 12 1.854 3.766 3.213 1.00 0.00 N ATOM 152 CA SER A 12 2.838 2.700 3.543 1.00 0.00 C ATOM 153 C SER A 12 2.831 1.620 2.459 1.00 0.00 C ATOM 154 O SER A 12 1.817 1.015 2.174 1.00 0.00 O ATOM 155 CB SER A 12 2.484 2.076 4.893 1.00 0.00 C ATOM 156 OG SER A 12 1.225 2.575 5.329 1.00 0.00 O ATOM 0 H SER A 12 0.952 3.691 3.683 1.00 0.00 H new ATOM 0 HA SER A 12 3.833 3.141 3.595 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.447 0.990 4.805 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.255 2.310 5.628 1.00 0.00 H new ATOM 0 HG SER A 12 1.069 2.303 6.257 1.00 0.00 H new ATOM 162 N LEU A 13 3.963 1.369 1.861 1.00 0.00 N ATOM 163 CA LEU A 13 4.035 0.320 0.807 1.00 0.00 C ATOM 164 C LEU A 13 3.687 -1.024 1.442 1.00 0.00 C ATOM 165 O LEU A 13 2.742 -1.678 1.051 1.00 0.00 O ATOM 166 CB LEU A 13 5.456 0.283 0.229 1.00 0.00 C ATOM 167 CG LEU A 13 5.635 -0.912 -0.723 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.063 -2.143 0.073 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.325 -1.217 -1.456 1.00 0.00 C ATOM 0 H LEU A 13 4.843 1.847 2.058 1.00 0.00 H new ATOM 0 HA LEU A 13 3.334 0.536 0.001 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.659 1.211 -0.305 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.181 0.217 1.041 1.00 0.00 H new ATOM 0 HG LEU A 13 6.401 -0.659 -1.456 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.189 -2.988 -0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.007 -1.939 0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.299 -2.382 0.813 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.471 -2.065 -2.125 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.549 -1.457 -0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.021 -0.346 -2.036 1.00 0.00 H new ATOM 181 N TYR A 14 4.421 -1.436 2.441 1.00 0.00 N ATOM 182 CA TYR A 14 4.085 -2.726 3.099 1.00 0.00 C ATOM 183 C TYR A 14 2.595 -2.713 3.409 1.00 0.00 C ATOM 184 O TYR A 14 1.919 -3.722 3.355 1.00 0.00 O ATOM 185 CB TYR A 14 4.878 -2.879 4.399 1.00 0.00 C ATOM 186 CG TYR A 14 5.123 -1.524 5.015 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.097 -0.877 5.715 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.379 -0.916 4.891 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.326 0.378 6.293 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.608 0.340 5.468 1.00 0.00 C ATOM 191 CZ TYR A 14 5.582 0.988 6.168 1.00 0.00 C ATOM 192 OH TYR A 14 5.809 2.224 6.737 1.00 0.00 O ATOM 0 H TYR A 14 5.227 -0.942 2.824 1.00 0.00 H new ATOM 0 HA TYR A 14 4.337 -3.560 2.443 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.330 -3.511 5.097 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.828 -3.374 4.199 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.129 -1.346 5.809 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.170 -1.415 4.351 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.535 0.876 6.835 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.576 0.809 5.373 1.00 0.00 H new ATOM 0 HH TYR A 14 6.731 2.502 6.557 1.00 0.00 H new ATOM 202 N GLN A 15 2.080 -1.559 3.721 1.00 0.00 N ATOM 203 CA GLN A 15 0.631 -1.440 4.024 1.00 0.00 C ATOM 204 C GLN A 15 -0.164 -1.695 2.749 1.00 0.00 C ATOM 205 O GLN A 15 -1.189 -2.349 2.766 1.00 0.00 O ATOM 206 CB GLN A 15 0.327 -0.037 4.554 1.00 0.00 C ATOM 207 CG GLN A 15 -1.154 0.073 4.921 1.00 0.00 C ATOM 208 CD GLN A 15 -1.346 -0.321 6.387 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.744 -1.430 6.684 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.079 0.549 7.323 1.00 0.00 N ATOM 0 H GLN A 15 2.606 -0.687 3.779 1.00 0.00 H new ATOM 0 HA GLN A 15 0.352 -2.171 4.783 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.943 0.172 5.428 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.580 0.708 3.800 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.505 1.092 4.758 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.748 -0.576 4.278 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.745 1.480 7.074 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.204 0.298 8.304 1.00 0.00 H new ATOM 219 N LEU A 16 0.300 -1.198 1.636 1.00 0.00 N ATOM 220 CA LEU A 16 -0.445 -1.442 0.369 1.00 0.00 C ATOM 221 C LEU A 16 -0.241 -2.892 -0.044 1.00 0.00 C ATOM 222 O LEU A 16 -1.010 -3.447 -0.803 1.00 0.00 O ATOM 223 CB LEU A 16 -0.007 -0.454 -0.747 1.00 0.00 C ATOM 224 CG LEU A 16 1.297 -0.865 -1.473 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.169 -2.224 -2.159 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.585 0.163 -2.569 1.00 0.00 C ATOM 0 H LEU A 16 1.150 -0.641 1.548 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.508 -1.264 0.531 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.809 -0.371 -1.481 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.128 0.535 -0.310 1.00 0.00 H new ATOM 0 HG LEU A 16 2.089 -0.916 -0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.108 -2.471 -2.655 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.940 -2.987 -1.415 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.368 -2.185 -2.897 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.501 -0.110 -3.092 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.756 0.183 -3.276 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.703 1.149 -2.121 1.00 0.00 H new ATOM 238 N GLU A 17 0.790 -3.517 0.449 1.00 0.00 N ATOM 239 CA GLU A 17 1.035 -4.936 0.081 1.00 0.00 C ATOM 240 C GLU A 17 -0.038 -5.805 0.729 1.00 0.00 C ATOM 241 O GLU A 17 -0.475 -6.794 0.174 1.00 0.00 O ATOM 242 CB GLU A 17 2.420 -5.363 0.568 1.00 0.00 C ATOM 243 CG GLU A 17 3.471 -4.396 0.025 1.00 0.00 C ATOM 244 CD GLU A 17 4.808 -5.126 -0.118 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.968 -6.156 0.515 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.648 -4.643 -0.859 1.00 0.00 O ATOM 0 H GLU A 17 1.471 -3.108 1.089 1.00 0.00 H new ATOM 0 HA GLU A 17 0.994 -5.052 -1.002 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.447 -5.372 1.658 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.637 -6.378 0.235 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.154 -4.002 -0.941 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.579 -3.544 0.697 1.00 0.00 H new ATOM 253 N ASN A 18 -0.478 -5.425 1.892 1.00 0.00 N ATOM 254 CA ASN A 18 -1.542 -6.206 2.579 1.00 0.00 C ATOM 255 C ASN A 18 -2.839 -6.046 1.790 1.00 0.00 C ATOM 256 O ASN A 18 -3.732 -6.869 1.853 1.00 0.00 O ATOM 257 CB ASN A 18 -1.736 -5.663 3.995 1.00 0.00 C ATOM 258 CG ASN A 18 -1.150 -6.647 5.009 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.095 -6.408 5.563 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.793 -7.749 5.279 1.00 0.00 N ATOM 0 H ASN A 18 -0.146 -4.605 2.399 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.263 -7.258 2.635 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.250 -4.692 4.093 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.797 -5.509 4.194 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.410 -8.410 5.955 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.678 -7.950 4.814 1.00 0.00 H new ATOM 267 N TYR A 19 -2.937 -4.983 1.045 1.00 0.00 N ATOM 268 CA TYR A 19 -4.161 -4.733 0.234 1.00 0.00 C ATOM 269 C TYR A 19 -4.621 -6.033 -0.423 1.00 0.00 C ATOM 270 O TYR A 19 -5.790 -6.225 -0.688 1.00 0.00 O ATOM 271 CB TYR A 19 -3.841 -3.700 -0.855 1.00 0.00 C ATOM 272 CG TYR A 19 -3.629 -2.330 -0.238 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.667 -2.164 1.155 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.399 -1.223 -1.067 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.477 -0.893 1.716 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.207 0.047 -0.506 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.247 0.213 0.884 1.00 0.00 C ATOM 278 OH TYR A 19 -3.059 1.464 1.434 1.00 0.00 O ATOM 0 H TYR A 19 -2.214 -4.268 0.962 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.954 -4.357 0.881 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.947 -4.002 -1.401 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.657 -3.659 -1.577 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.843 -3.016 1.795 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.370 -1.349 -2.139 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.508 -0.766 2.788 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.028 0.898 -1.146 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.802 2.096 0.730 1.00 0.00 H new ATOM 288 N CYS A 20 -3.712 -6.923 -0.693 1.00 0.00 N ATOM 289 CA CYS A 20 -4.099 -8.208 -1.343 1.00 0.00 C ATOM 290 C CYS A 20 -5.201 -8.891 -0.542 1.00 0.00 C ATOM 291 O CYS A 20 -5.813 -8.309 0.332 1.00 0.00 O ATOM 292 CB CYS A 20 -2.893 -9.144 -1.408 1.00 0.00 C ATOM 293 SG CYS A 20 -2.933 -10.080 -2.957 1.00 0.00 S ATOM 0 H CYS A 20 -2.717 -6.819 -0.493 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.456 -7.990 -2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.970 -8.569 -1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.904 -9.827 -0.558 1.00 0.00 H new ATOM 298 N ASN A 21 -5.448 -10.130 -0.840 1.00 0.00 N ATOM 299 CA ASN A 21 -6.507 -10.881 -0.108 1.00 0.00 C ATOM 300 C ASN A 21 -6.057 -11.122 1.334 1.00 0.00 C ATOM 301 O ASN A 21 -6.917 -11.268 2.187 1.00 0.00 O ATOM 302 CB ASN A 21 -6.749 -12.226 -0.799 1.00 0.00 C ATOM 303 CG ASN A 21 -8.004 -12.135 -1.669 1.00 0.00 C ATOM 304 OD1 ASN A 21 -8.198 -11.167 -2.379 1.00 0.00 O ATOM 305 ND2 ASN A 21 -8.873 -13.109 -1.644 1.00 0.00 N ATOM 306 OXT ASN A 21 -4.859 -11.154 1.563 1.00 0.00 O ATOM 0 H ASN A 21 -4.962 -10.661 -1.562 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.430 -10.301 -0.108 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.888 -12.492 -1.412 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.866 -13.013 -0.054 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.713 -13.057 -2.220 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.711 -13.921 -1.049 1.00 0.00 H new ATOM 314 N PHE B 1 4.917 2.119 -2.489 1.00 0.00 N ATOM 315 CA PHE B 1 5.915 1.627 -3.479 1.00 0.00 C ATOM 316 C PHE B 1 6.633 2.825 -4.112 1.00 0.00 C ATOM 317 O PHE B 1 7.645 2.682 -4.768 1.00 0.00 O ATOM 318 CB PHE B 1 5.196 0.811 -4.559 1.00 0.00 C ATOM 319 CG PHE B 1 6.123 -0.261 -5.080 1.00 0.00 C ATOM 320 CD1 PHE B 1 6.587 -1.262 -4.217 1.00 0.00 C ATOM 321 CD2 PHE B 1 6.522 -0.255 -6.423 1.00 0.00 C ATOM 322 CE1 PHE B 1 7.449 -2.257 -4.694 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.385 -1.251 -6.902 1.00 0.00 C ATOM 324 CZ PHE B 1 7.848 -2.252 -6.037 1.00 0.00 C ATOM 0 H1 PHE B 1 4.550 1.317 -1.938 1.00 0.00 H new ATOM 0 H2 PHE B 1 5.371 2.801 -1.848 1.00 0.00 H new ATOM 0 H3 PHE B 1 4.132 2.584 -2.989 1.00 0.00 H new ATOM 0 HA PHE B 1 6.650 0.993 -2.983 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.294 0.358 -4.148 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.882 1.463 -5.374 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.279 -1.266 -3.182 1.00 0.00 H new ATOM 0 HD2 PHE B 1 6.165 0.517 -7.089 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.806 -3.028 -4.027 1.00 0.00 H new ATOM 0 HE2 PHE B 1 7.693 -1.247 -7.937 1.00 0.00 H new ATOM 0 HZ PHE B 1 8.512 -3.019 -6.406 1.00 0.00 H new ATOM 336 N VAL B 2 6.117 4.009 -3.908 1.00 0.00 N ATOM 337 CA VAL B 2 6.766 5.225 -4.482 1.00 0.00 C ATOM 338 C VAL B 2 6.272 6.459 -3.713 1.00 0.00 C ATOM 339 O VAL B 2 5.546 6.342 -2.747 1.00 0.00 O ATOM 340 CB VAL B 2 6.407 5.338 -5.970 1.00 0.00 C ATOM 341 CG1 VAL B 2 5.007 5.933 -6.131 1.00 0.00 C ATOM 342 CG2 VAL B 2 7.425 6.236 -6.675 1.00 0.00 C ATOM 0 H VAL B 2 5.271 4.187 -3.367 1.00 0.00 H new ATOM 0 HA VAL B 2 7.850 5.156 -4.390 1.00 0.00 H new ATOM 0 HB VAL B 2 6.424 4.343 -6.415 1.00 0.00 H new ATOM 0 HG11 VAL B 2 4.763 6.008 -7.191 1.00 0.00 H new ATOM 0 HG12 VAL B 2 4.279 5.290 -5.636 1.00 0.00 H new ATOM 0 HG13 VAL B 2 4.979 6.925 -5.681 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.170 6.316 -7.732 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.411 7.227 -6.222 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.421 5.806 -6.574 1.00 0.00 H new ATOM 352 N ASN B 3 6.655 7.642 -4.122 1.00 0.00 N ATOM 353 CA ASN B 3 6.188 8.855 -3.387 1.00 0.00 C ATOM 354 C ASN B 3 5.692 9.912 -4.374 1.00 0.00 C ATOM 355 O ASN B 3 6.297 10.952 -4.549 1.00 0.00 O ATOM 356 CB ASN B 3 7.333 9.427 -2.552 1.00 0.00 C ATOM 357 CG ASN B 3 8.589 9.545 -3.415 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.285 8.574 -3.631 1.00 0.00 O ATOM 359 ND2 ASN B 3 8.910 10.704 -3.924 1.00 0.00 N ATOM 0 H ASN B 3 7.263 7.819 -4.922 1.00 0.00 H new ATOM 0 HA ASN B 3 5.367 8.573 -2.728 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.056 10.405 -2.159 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.528 8.783 -1.695 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.745 10.793 -4.503 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.326 11.520 -3.743 1.00 0.00 H new ATOM 366 N GLN B 4 4.584 9.655 -5.011 1.00 0.00 N ATOM 367 CA GLN B 4 4.024 10.639 -5.982 1.00 0.00 C ATOM 368 C GLN B 4 2.543 10.329 -6.196 1.00 0.00 C ATOM 369 O GLN B 4 2.100 10.120 -7.308 1.00 0.00 O ATOM 370 CB GLN B 4 4.766 10.549 -7.325 1.00 0.00 C ATOM 371 CG GLN B 4 5.653 9.298 -7.368 1.00 0.00 C ATOM 372 CD GLN B 4 6.428 9.261 -8.688 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.644 8.205 -9.248 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.860 10.377 -9.210 1.00 0.00 N ATOM 0 H GLN B 4 4.038 8.800 -4.901 1.00 0.00 H new ATOM 0 HA GLN B 4 4.145 11.647 -5.585 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.046 10.520 -8.143 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.377 11.440 -7.470 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.347 9.303 -6.528 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.040 8.402 -7.270 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.679 11.264 -8.740 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.379 10.362 -10.088 1.00 0.00 H new ATOM 383 N HIS B 5 1.776 10.290 -5.137 1.00 0.00 N ATOM 384 CA HIS B 5 0.326 9.979 -5.270 1.00 0.00 C ATOM 385 C HIS B 5 0.170 8.588 -5.883 1.00 0.00 C ATOM 386 O HIS B 5 0.860 8.228 -6.815 1.00 0.00 O ATOM 387 CB HIS B 5 -0.343 11.030 -6.156 1.00 0.00 C ATOM 388 CG HIS B 5 -0.265 12.354 -5.454 1.00 0.00 C ATOM 389 ND1 HIS B 5 0.849 13.157 -5.565 1.00 0.00 N ATOM 390 CD2 HIS B 5 -1.135 12.974 -4.604 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.631 14.224 -4.786 1.00 0.00 C ATOM 392 NE2 HIS B 5 -0.570 14.156 -4.176 1.00 0.00 N ATOM 0 H HIS B 5 2.095 10.461 -4.183 1.00 0.00 H new ATOM 0 HA HIS B 5 -0.151 9.994 -4.290 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.155 11.083 -7.124 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.382 10.761 -6.346 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -2.106 12.600 -4.315 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.330 15.038 -4.662 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.975 14.836 -3.533 1.00 0.00 H new ATOM 400 N LEU B 6 -0.714 7.791 -5.354 1.00 0.00 N ATOM 401 CA LEU B 6 -0.880 6.417 -5.900 1.00 0.00 C ATOM 402 C LEU B 6 -2.282 6.233 -6.474 1.00 0.00 C ATOM 403 O LEU B 6 -2.462 5.993 -7.652 1.00 0.00 O ATOM 404 CB LEU B 6 -0.659 5.403 -4.777 1.00 0.00 C ATOM 405 CG LEU B 6 0.781 5.502 -4.277 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.808 6.254 -2.946 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.343 4.093 -4.078 1.00 0.00 C ATOM 0 H LEU B 6 -1.325 8.029 -4.573 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.152 6.263 -6.697 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.353 5.594 -3.959 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.861 4.395 -5.138 1.00 0.00 H new ATOM 0 HG LEU B 6 1.386 6.038 -5.008 1.00 0.00 H new ATOM 0 HD11 LEU B 6 1.835 6.325 -2.589 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.403 7.256 -3.086 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.205 5.718 -2.213 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.371 4.158 -3.721 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.738 3.560 -3.345 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.322 3.555 -5.026 1.00 0.00 H new ATOM 419 N CYS B 7 -3.268 6.323 -5.639 1.00 0.00 N ATOM 420 CA CYS B 7 -4.674 6.138 -6.100 1.00 0.00 C ATOM 421 C CYS B 7 -4.892 4.670 -6.477 1.00 0.00 C ATOM 422 O CYS B 7 -4.166 3.796 -6.052 1.00 0.00 O ATOM 423 CB CYS B 7 -4.964 7.029 -7.315 1.00 0.00 C ATOM 424 SG CYS B 7 -4.641 8.760 -6.898 1.00 0.00 S ATOM 0 H CYS B 7 -3.165 6.519 -4.643 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.351 6.419 -5.293 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.341 6.726 -8.157 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -6.001 6.908 -7.627 1.00 0.00 H new ATOM 429 N GLY B 8 -5.895 4.392 -7.262 1.00 0.00 N ATOM 430 CA GLY B 8 -6.169 2.981 -7.651 1.00 0.00 C ATOM 431 C GLY B 8 -5.041 2.437 -8.532 1.00 0.00 C ATOM 432 O GLY B 8 -4.264 1.603 -8.112 1.00 0.00 O ATOM 0 H GLY B 8 -6.538 5.082 -7.651 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.270 2.365 -6.758 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.117 2.923 -8.187 1.00 0.00 H new ATOM 436 N SER B 9 -4.958 2.887 -9.756 1.00 0.00 N ATOM 437 CA SER B 9 -3.895 2.379 -10.675 1.00 0.00 C ATOM 438 C SER B 9 -2.569 2.196 -9.928 1.00 0.00 C ATOM 439 O SER B 9 -2.064 1.097 -9.817 1.00 0.00 O ATOM 440 CB SER B 9 -3.698 3.356 -11.835 1.00 0.00 C ATOM 441 OG SER B 9 -3.850 4.697 -11.376 1.00 0.00 O ATOM 0 H SER B 9 -5.581 3.586 -10.161 1.00 0.00 H new ATOM 0 HA SER B 9 -4.213 1.411 -11.062 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.707 3.222 -12.269 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.422 3.148 -12.623 1.00 0.00 H new ATOM 0 HG SER B 9 -3.721 5.316 -12.125 1.00 0.00 H new ATOM 447 N ASP B 10 -1.990 3.249 -9.419 1.00 0.00 N ATOM 448 CA ASP B 10 -0.700 3.085 -8.696 1.00 0.00 C ATOM 449 C ASP B 10 -0.826 1.929 -7.718 1.00 0.00 C ATOM 450 O ASP B 10 -0.030 1.011 -7.712 1.00 0.00 O ATOM 451 CB ASP B 10 -0.360 4.365 -7.944 1.00 0.00 C ATOM 452 CG ASP B 10 1.157 4.466 -7.764 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.810 3.436 -7.811 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.639 5.572 -7.583 1.00 0.00 O ATOM 0 H ASP B 10 -2.349 4.202 -9.472 1.00 0.00 H new ATOM 0 HA ASP B 10 0.097 2.877 -9.410 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.730 5.231 -8.493 1.00 0.00 H new ATOM 0 HB3 ASP B 10 -0.853 4.370 -6.972 1.00 0.00 H new ATOM 459 N LEU B 11 -1.835 1.944 -6.908 1.00 0.00 N ATOM 460 CA LEU B 11 -2.018 0.817 -5.962 1.00 0.00 C ATOM 461 C LEU B 11 -1.925 -0.462 -6.776 1.00 0.00 C ATOM 462 O LEU B 11 -0.888 -1.086 -6.848 1.00 0.00 O ATOM 463 CB LEU B 11 -3.396 0.921 -5.292 1.00 0.00 C ATOM 464 CG LEU B 11 -3.268 1.510 -3.876 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.075 2.466 -3.799 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.542 2.287 -3.536 1.00 0.00 C ATOM 0 H LEU B 11 -2.538 2.681 -6.857 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.261 0.832 -5.178 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.053 1.549 -5.895 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.857 -0.066 -5.241 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.120 0.693 -3.170 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.000 2.873 -2.791 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.160 1.926 -4.042 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.215 3.281 -4.510 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.456 2.706 -2.534 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.679 3.094 -4.256 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.399 1.615 -3.576 1.00 0.00 H new ATOM 478 N VAL B 12 -3.008 -0.842 -7.391 1.00 0.00 N ATOM 479 CA VAL B 12 -3.023 -2.079 -8.237 1.00 0.00 C ATOM 480 C VAL B 12 -1.671 -2.221 -8.942 1.00 0.00 C ATOM 481 O VAL B 12 -1.192 -3.315 -9.167 1.00 0.00 O ATOM 482 CB VAL B 12 -4.185 -2.011 -9.266 1.00 0.00 C ATOM 483 CG1 VAL B 12 -4.686 -0.577 -9.411 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.734 -2.501 -10.646 1.00 0.00 C ATOM 0 H VAL B 12 -3.898 -0.345 -7.346 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.186 -2.954 -7.608 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.982 -2.654 -8.894 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.500 -0.547 -10.136 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.045 -0.218 -8.447 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.871 0.060 -9.755 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.569 -2.441 -11.344 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.916 -1.876 -11.005 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.396 -3.535 -10.572 1.00 0.00 H new ATOM 494 N GLU B 13 -1.034 -1.127 -9.263 1.00 0.00 N ATOM 495 CA GLU B 13 0.299 -1.227 -9.916 1.00 0.00 C ATOM 496 C GLU B 13 1.267 -1.758 -8.868 1.00 0.00 C ATOM 497 O GLU B 13 1.901 -2.779 -9.053 1.00 0.00 O ATOM 498 CB GLU B 13 0.757 0.145 -10.419 1.00 0.00 C ATOM 499 CG GLU B 13 -0.187 0.623 -11.521 1.00 0.00 C ATOM 500 CD GLU B 13 0.462 0.382 -12.885 1.00 0.00 C ATOM 501 OE1 GLU B 13 1.303 -0.497 -12.971 1.00 0.00 O ATOM 502 OE2 GLU B 13 0.107 1.081 -13.820 1.00 0.00 O ATOM 0 H GLU B 13 -1.376 -0.179 -9.103 1.00 0.00 H new ATOM 0 HA GLU B 13 0.257 -1.891 -10.779 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.767 0.861 -9.597 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.776 0.083 -10.800 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.136 0.091 -11.458 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.407 1.683 -11.393 1.00 0.00 H new ATOM 509 N ALA B 14 1.346 -1.105 -7.741 1.00 0.00 N ATOM 510 CA ALA B 14 2.225 -1.619 -6.666 1.00 0.00 C ATOM 511 C ALA B 14 1.651 -2.968 -6.249 1.00 0.00 C ATOM 512 O ALA B 14 2.344 -3.964 -6.177 1.00 0.00 O ATOM 513 CB ALA B 14 2.226 -0.652 -5.479 1.00 0.00 C ATOM 0 H ALA B 14 0.842 -0.245 -7.524 1.00 0.00 H new ATOM 0 HA ALA B 14 3.255 -1.718 -7.009 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.876 -1.040 -4.694 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.591 0.322 -5.804 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.212 -0.549 -5.093 1.00 0.00 H new ATOM 519 N LEU B 15 0.369 -3.008 -6.013 1.00 0.00 N ATOM 520 CA LEU B 15 -0.281 -4.298 -5.642 1.00 0.00 C ATOM 521 C LEU B 15 0.227 -5.382 -6.593 1.00 0.00 C ATOM 522 O LEU B 15 0.572 -6.476 -6.193 1.00 0.00 O ATOM 523 CB LEU B 15 -1.814 -4.233 -5.810 1.00 0.00 C ATOM 524 CG LEU B 15 -2.465 -3.004 -5.140 1.00 0.00 C ATOM 525 CD1 LEU B 15 -3.689 -3.448 -4.347 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.512 -2.272 -4.199 1.00 0.00 C ATOM 0 H LEU B 15 -0.257 -2.204 -6.061 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.042 -4.509 -4.600 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.053 -4.224 -6.873 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.254 -5.138 -5.392 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.741 -2.314 -5.938 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.150 -2.581 -3.873 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.407 -3.919 -5.019 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.387 -4.162 -3.581 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.023 -1.417 -3.756 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.188 -2.950 -3.409 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.643 -1.926 -4.758 1.00 0.00 H new ATOM 538 N TYR B 16 0.246 -5.077 -7.862 1.00 0.00 N ATOM 539 CA TYR B 16 0.697 -6.067 -8.885 1.00 0.00 C ATOM 540 C TYR B 16 2.142 -6.485 -8.625 1.00 0.00 C ATOM 541 O TYR B 16 2.543 -7.590 -8.934 1.00 0.00 O ATOM 542 CB TYR B 16 0.596 -5.435 -10.275 1.00 0.00 C ATOM 543 CG TYR B 16 -0.715 -5.828 -10.916 1.00 0.00 C ATOM 544 CD1 TYR B 16 -1.069 -7.180 -11.010 1.00 0.00 C ATOM 545 CD2 TYR B 16 -1.576 -4.842 -11.421 1.00 0.00 C ATOM 546 CE1 TYR B 16 -2.282 -7.548 -11.607 1.00 0.00 C ATOM 547 CE2 TYR B 16 -2.790 -5.211 -12.017 1.00 0.00 C ATOM 548 CZ TYR B 16 -3.143 -6.564 -12.111 1.00 0.00 C ATOM 549 OH TYR B 16 -4.339 -6.927 -12.697 1.00 0.00 O ATOM 0 H TYR B 16 -0.035 -4.172 -8.239 1.00 0.00 H new ATOM 0 HA TYR B 16 0.060 -6.950 -8.827 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.664 -4.350 -10.198 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.429 -5.763 -10.896 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.406 -7.939 -10.622 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.304 -3.799 -11.351 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.554 -8.591 -11.679 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.454 -4.452 -12.404 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.816 -6.123 -12.992 1.00 0.00 H new ATOM 559 N LEU B 17 2.927 -5.616 -8.067 1.00 0.00 N ATOM 560 CA LEU B 17 4.350 -5.969 -7.794 1.00 0.00 C ATOM 561 C LEU B 17 4.499 -6.410 -6.345 1.00 0.00 C ATOM 562 O LEU B 17 5.484 -7.010 -5.966 1.00 0.00 O ATOM 563 CB LEU B 17 5.239 -4.750 -8.025 1.00 0.00 C ATOM 564 CG LEU B 17 4.997 -4.199 -9.423 1.00 0.00 C ATOM 565 CD1 LEU B 17 5.488 -2.755 -9.481 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.769 -5.044 -10.437 1.00 0.00 C ATOM 0 H LEU B 17 2.650 -4.675 -7.786 1.00 0.00 H new ATOM 0 HA LEU B 17 4.647 -6.777 -8.463 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.025 -3.984 -7.279 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.287 -5.024 -7.908 1.00 0.00 H new ATOM 0 HG LEU B 17 3.933 -4.233 -9.658 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.318 -2.353 -10.480 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.943 -2.156 -8.751 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.554 -2.724 -9.254 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.599 -4.654 -11.440 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.834 -5.005 -10.208 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.425 -6.077 -10.387 1.00 0.00 H new ATOM 578 N VAL B 18 3.539 -6.101 -5.526 1.00 0.00 N ATOM 579 CA VAL B 18 3.647 -6.488 -4.100 1.00 0.00 C ATOM 580 C VAL B 18 2.935 -7.822 -3.863 1.00 0.00 C ATOM 581 O VAL B 18 3.318 -8.602 -3.012 1.00 0.00 O ATOM 582 CB VAL B 18 3.021 -5.394 -3.227 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.358 -4.021 -3.811 1.00 0.00 C ATOM 584 CG2 VAL B 18 1.499 -5.558 -3.194 1.00 0.00 C ATOM 0 H VAL B 18 2.688 -5.600 -5.782 1.00 0.00 H new ATOM 0 HA VAL B 18 4.698 -6.603 -3.835 1.00 0.00 H new ATOM 0 HB VAL B 18 3.419 -5.478 -2.216 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.913 -3.243 -3.191 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.440 -3.892 -3.835 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.961 -3.949 -4.824 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.062 -4.777 -2.572 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.103 -5.480 -4.206 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.247 -6.535 -2.780 1.00 0.00 H new ATOM 594 N CYS B 19 1.896 -8.083 -4.600 1.00 0.00 N ATOM 595 CA CYS B 19 1.150 -9.360 -4.405 1.00 0.00 C ATOM 596 C CYS B 19 0.975 -10.086 -5.742 1.00 0.00 C ATOM 597 O CYS B 19 0.654 -11.257 -5.781 1.00 0.00 O ATOM 598 CB CYS B 19 -0.225 -9.054 -3.811 1.00 0.00 C ATOM 599 SG CYS B 19 -1.006 -10.594 -3.273 1.00 0.00 S ATOM 0 H CYS B 19 1.529 -7.471 -5.329 1.00 0.00 H new ATOM 0 HA CYS B 19 1.715 -10.001 -3.728 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.125 -8.371 -2.968 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.850 -8.556 -4.552 1.00 0.00 H new ATOM 604 N GLY B 20 1.178 -9.409 -6.837 1.00 0.00 N ATOM 605 CA GLY B 20 1.018 -10.075 -8.160 1.00 0.00 C ATOM 606 C GLY B 20 -0.469 -10.302 -8.447 1.00 0.00 C ATOM 607 O GLY B 20 -1.240 -9.368 -8.548 1.00 0.00 O ATOM 0 H GLY B 20 1.447 -8.426 -6.874 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.460 -9.459 -8.944 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.549 -11.027 -8.165 1.00 0.00 H new ATOM 611 N GLU B 21 -0.879 -11.534 -8.580 1.00 0.00 N ATOM 612 CA GLU B 21 -2.316 -11.815 -8.863 1.00 0.00 C ATOM 613 C GLU B 21 -3.050 -12.104 -7.548 1.00 0.00 C ATOM 614 O GLU B 21 -3.424 -11.199 -6.828 1.00 0.00 O ATOM 615 CB GLU B 21 -2.429 -13.023 -9.796 1.00 0.00 C ATOM 616 CG GLU B 21 -2.133 -12.590 -11.234 1.00 0.00 C ATOM 617 CD GLU B 21 -3.385 -12.780 -12.094 1.00 0.00 C ATOM 618 OE1 GLU B 21 -4.425 -12.266 -11.714 1.00 0.00 O ATOM 619 OE2 GLU B 21 -3.283 -13.436 -13.117 1.00 0.00 O ATOM 0 H GLU B 21 -0.282 -12.358 -8.505 1.00 0.00 H new ATOM 0 HA GLU B 21 -2.768 -10.948 -9.344 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -1.729 -13.800 -9.488 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -3.429 -13.452 -9.733 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -1.821 -11.546 -11.253 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -1.308 -13.177 -11.639 1.00 0.00 H new ATOM 626 N ARG B 22 -3.267 -13.354 -7.226 1.00 0.00 N ATOM 627 CA ARG B 22 -3.981 -13.679 -5.960 1.00 0.00 C ATOM 628 C ARG B 22 -5.251 -12.836 -5.879 1.00 0.00 C ATOM 629 O ARG B 22 -5.767 -12.567 -4.813 1.00 0.00 O ATOM 630 CB ARG B 22 -3.079 -13.364 -4.766 1.00 0.00 C ATOM 631 CG ARG B 22 -1.666 -13.879 -5.045 1.00 0.00 C ATOM 632 CD ARG B 22 -1.224 -14.799 -3.905 1.00 0.00 C ATOM 633 NE ARG B 22 -1.474 -16.216 -4.289 1.00 0.00 N ATOM 634 CZ ARG B 22 -2.110 -17.012 -3.473 1.00 0.00 C ATOM 635 NH1 ARG B 22 -2.075 -16.794 -2.187 1.00 0.00 N ATOM 636 NH2 ARG B 22 -2.781 -18.028 -3.945 1.00 0.00 N ATOM 0 H ARG B 22 -2.981 -14.159 -7.784 1.00 0.00 H new ATOM 0 HA ARG B 22 -4.238 -14.738 -5.942 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -3.057 -12.289 -4.587 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -3.476 -13.830 -3.864 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.645 -14.419 -5.992 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.974 -13.042 -5.140 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.166 -14.650 -3.692 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -1.770 -14.556 -2.994 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.148 -16.565 -5.190 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.550 -16.001 -1.818 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.572 -17.417 -1.550 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -2.808 -18.199 -4.950 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -3.278 -18.651 -3.308 1.00 0.00 H new ATOM 650 N GLY B 23 -5.752 -12.410 -7.005 1.00 0.00 N ATOM 651 CA GLY B 23 -6.986 -11.576 -7.002 1.00 0.00 C ATOM 652 C GLY B 23 -6.801 -10.410 -6.029 1.00 0.00 C ATOM 653 O GLY B 23 -7.747 -9.918 -5.445 1.00 0.00 O ATOM 0 H GLY B 23 -5.360 -12.603 -7.927 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.188 -11.200 -8.005 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -7.846 -12.178 -6.708 1.00 0.00 H new ATOM 657 N PHE B 24 -5.586 -9.964 -5.851 1.00 0.00 N ATOM 658 CA PHE B 24 -5.333 -8.832 -4.916 1.00 0.00 C ATOM 659 C PHE B 24 -6.395 -7.746 -5.135 1.00 0.00 C ATOM 660 O PHE B 24 -7.003 -7.665 -6.183 1.00 0.00 O ATOM 661 CB PHE B 24 -3.928 -8.264 -5.179 1.00 0.00 C ATOM 662 CG PHE B 24 -3.970 -7.249 -6.303 1.00 0.00 C ATOM 663 CD1 PHE B 24 -4.374 -5.935 -6.036 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.610 -7.620 -7.605 1.00 0.00 C ATOM 665 CE1 PHE B 24 -4.418 -4.989 -7.070 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.653 -6.674 -8.640 1.00 0.00 C ATOM 667 CZ PHE B 24 -4.057 -5.358 -8.372 1.00 0.00 C ATOM 0 H PHE B 24 -4.757 -10.336 -6.314 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.390 -9.180 -3.884 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.542 -7.797 -4.273 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.244 -9.073 -5.436 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.652 -5.650 -5.032 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.300 -8.634 -7.812 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.730 -3.976 -6.863 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.375 -6.959 -9.644 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.090 -4.630 -9.169 1.00 0.00 H new ATOM 677 N PHE B 25 -6.618 -6.909 -4.159 1.00 0.00 N ATOM 678 CA PHE B 25 -7.636 -5.832 -4.327 1.00 0.00 C ATOM 679 C PHE B 25 -7.401 -4.729 -3.287 1.00 0.00 C ATOM 680 O PHE B 25 -6.618 -4.878 -2.372 1.00 0.00 O ATOM 681 CB PHE B 25 -9.044 -6.428 -4.168 1.00 0.00 C ATOM 682 CG PHE B 25 -9.423 -6.518 -2.704 1.00 0.00 C ATOM 683 CD1 PHE B 25 -8.453 -6.833 -1.742 1.00 0.00 C ATOM 684 CD2 PHE B 25 -10.747 -6.283 -2.312 1.00 0.00 C ATOM 685 CE1 PHE B 25 -8.808 -6.912 -0.390 1.00 0.00 C ATOM 686 CE2 PHE B 25 -11.102 -6.361 -0.958 1.00 0.00 C ATOM 687 CZ PHE B 25 -10.133 -6.677 0.003 1.00 0.00 C ATOM 0 H PHE B 25 -6.142 -6.923 -3.257 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.547 -5.397 -5.322 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.768 -5.811 -4.699 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.078 -7.419 -4.620 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.432 -7.015 -2.044 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.495 -6.042 -3.053 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.060 -7.154 0.351 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.122 -6.177 -0.656 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.407 -6.740 1.046 1.00 0.00 H new ATOM 697 N TYR B 26 -8.085 -3.626 -3.418 1.00 0.00 N ATOM 698 CA TYR B 26 -7.920 -2.514 -2.437 1.00 0.00 C ATOM 699 C TYR B 26 -9.199 -1.677 -2.441 1.00 0.00 C ATOM 700 O TYR B 26 -9.951 -1.693 -3.395 1.00 0.00 O ATOM 701 CB TYR B 26 -6.732 -1.640 -2.843 1.00 0.00 C ATOM 702 CG TYR B 26 -6.828 -1.332 -4.314 1.00 0.00 C ATOM 703 CD1 TYR B 26 -6.525 -2.322 -5.255 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.230 -0.059 -4.739 1.00 0.00 C ATOM 705 CE1 TYR B 26 -6.630 -2.045 -6.622 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.332 0.220 -6.106 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.035 -0.772 -7.050 1.00 0.00 C ATOM 708 OH TYR B 26 -7.151 -0.499 -8.398 1.00 0.00 O ATOM 0 H TYR B 26 -8.755 -3.445 -4.166 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.736 -2.916 -1.441 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.730 -0.716 -2.265 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.795 -2.154 -2.627 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.210 -3.301 -4.926 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.461 0.706 -4.012 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.399 -2.811 -7.348 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.640 1.202 -6.434 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.982 0.454 -8.555 1.00 0.00 H new ATOM 718 N THR B 27 -9.468 -0.955 -1.390 1.00 0.00 N ATOM 719 CA THR B 27 -10.717 -0.143 -1.367 1.00 0.00 C ATOM 720 C THR B 27 -10.495 1.163 -0.610 1.00 0.00 C ATOM 721 O THR B 27 -9.406 1.459 -0.167 1.00 0.00 O ATOM 722 CB THR B 27 -11.821 -0.941 -0.680 1.00 0.00 C ATOM 723 OG1 THR B 27 -11.247 -1.799 0.295 1.00 0.00 O ATOM 724 CG2 THR B 27 -12.569 -1.770 -1.724 1.00 0.00 C ATOM 0 H THR B 27 -8.886 -0.891 -0.555 1.00 0.00 H new ATOM 0 HA THR B 27 -11.004 0.091 -2.392 1.00 0.00 H new ATOM 0 HB THR B 27 -12.518 -0.260 -0.192 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.956 -2.311 0.738 1.00 0.00 H new ATOM 0 HG21 THR B 27 -13.359 -2.342 -1.237 1.00 0.00 H new ATOM 0 HG22 THR B 27 -13.008 -1.106 -2.469 1.00 0.00 H new ATOM 0 HG23 THR B 27 -11.874 -2.454 -2.212 1.00 0.00 H new