USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc=-0.00189 K(o=-0.0019,f=-1.6!) USER MOD Single : A 8 THR OG1 : rot -77:sc= 1.2 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0144 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : B 33 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : B 34 GLN : amide:sc=-0.00762 X(o=-0.0076,f=0) USER MOD Single : B 35 HIS : no HE2:sc= 0.424 K(o=0.42,f=-2.5!) USER MOD Single : B 39 SER OG : rot 180:sc= 0.0193 USER MOD Single : B 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc= -0.123 X(o=-0.12,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.480 1.067 -4.071 1.00 25.00 N ATOM 2 CA GLY A 1 2.967 0.117 -2.993 1.00 25.00 C ATOM 3 C GLY A 1 3.787 -1.135 -2.847 1.00 25.00 C ATOM 4 O GLY A 1 3.409 -2.227 -3.170 1.00 25.00 O ATOM 0 H1 GLY A 1 2.867 1.906 -4.115 1.00 25.00 H new ATOM 0 H2 GLY A 1 4.451 1.360 -3.842 1.00 25.00 H new ATOM 0 H3 GLY A 1 3.472 0.584 -4.992 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.949 0.642 -2.038 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.938 -0.159 -3.224 1.00 25.00 H new ATOM 9 N ILE A 2 4.940 -0.911 -2.191 1.00 25.00 N ATOM 10 CA ILE A 2 5.920 -1.938 -1.965 1.00 25.00 C ATOM 11 C ILE A 2 5.278 -3.192 -1.320 1.00 25.00 C ATOM 12 O ILE A 2 5.588 -4.331 -1.719 1.00 25.00 O ATOM 13 CB ILE A 2 7.079 -1.395 -1.100 1.00 25.00 C ATOM 14 CG1 ILE A 2 8.043 -2.516 -0.720 1.00 25.00 C ATOM 15 CG2 ILE A 2 6.512 -0.619 0.204 1.00 25.00 C ATOM 16 CD1 ILE A 2 9.291 -1.967 -0.019 1.00 25.00 C ATOM 0 H ILE A 2 5.200 -0.002 -1.809 1.00 25.00 H new ATOM 0 HA ILE A 2 6.327 -2.240 -2.930 1.00 25.00 H new ATOM 0 HB ILE A 2 7.639 -0.670 -1.690 1.00 25.00 H new ATOM 0 HG12 ILE A 2 7.538 -3.225 -0.064 1.00 25.00 H new ATOM 0 HG13 ILE A 2 8.338 -3.063 -1.615 1.00 25.00 H new ATOM 0 HG21 ILE A 2 7.347 -0.246 0.797 1.00 25.00 H new ATOM 0 HG22 ILE A 2 5.889 0.218 -0.113 1.00 25.00 H new ATOM 0 HG23 ILE A 2 5.917 -1.306 0.806 1.00 25.00 H new ATOM 0 HD11 ILE A 2 9.956 -2.791 0.238 1.00 25.00 H new ATOM 0 HD12 ILE A 2 9.809 -1.277 -0.685 1.00 25.00 H new ATOM 0 HD13 ILE A 2 8.997 -1.442 0.890 1.00 25.00 H new ATOM 28 N VAL A 3 4.384 -3.013 -0.378 1.00 25.00 N ATOM 29 CA VAL A 3 3.796 -4.164 0.351 1.00 25.00 C ATOM 30 C VAL A 3 2.942 -4.995 -0.609 1.00 25.00 C ATOM 31 O VAL A 3 3.222 -6.189 -0.765 1.00 25.00 O ATOM 32 CB VAL A 3 2.980 -3.722 1.570 1.00 25.00 C ATOM 33 CG1 VAL A 3 2.471 -4.926 2.355 1.00 25.00 C ATOM 34 CG2 VAL A 3 3.809 -2.833 2.501 1.00 25.00 C ATOM 0 H VAL A 3 4.036 -2.100 -0.084 1.00 25.00 H new ATOM 0 HA VAL A 3 4.613 -4.777 0.731 1.00 25.00 H new ATOM 0 HB VAL A 3 2.131 -3.151 1.195 1.00 25.00 H new ATOM 0 HG11 VAL A 3 1.895 -4.583 3.215 1.00 25.00 H new ATOM 0 HG12 VAL A 3 1.836 -5.537 1.713 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.317 -5.520 2.699 1.00 25.00 H new ATOM 0 HG21 VAL A 3 3.202 -2.536 3.356 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.682 -3.385 2.850 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.134 -1.944 1.961 1.00 25.00 H new ATOM 44 N GLU A 4 1.873 -4.418 -1.183 1.00 25.00 N ATOM 45 CA GLU A 4 0.985 -5.225 -2.034 1.00 25.00 C ATOM 46 C GLU A 4 1.740 -5.784 -3.206 1.00 25.00 C ATOM 47 O GLU A 4 1.373 -6.778 -3.768 1.00 25.00 O ATOM 48 CB GLU A 4 -0.268 -4.456 -2.535 1.00 25.00 C ATOM 49 CG GLU A 4 -0.010 -3.164 -3.414 1.00 25.00 C ATOM 50 CD GLU A 4 -1.306 -2.455 -3.717 1.00 25.00 C ATOM 51 OE1 GLU A 4 -2.370 -2.799 -3.210 1.00 25.00 O ATOM 52 OE2 GLU A 4 -1.182 -1.423 -4.480 1.00 25.00 O ATOM 0 H GLU A 4 1.610 -3.438 -1.080 1.00 25.00 H new ATOM 0 HA GLU A 4 0.623 -6.035 -1.401 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.880 -5.146 -3.117 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.857 -4.163 -1.666 1.00 25.00 H new ATOM 0 HG2 GLU A 4 0.664 -2.489 -2.887 1.00 25.00 H new ATOM 0 HG3 GLU A 4 0.483 -3.444 -4.345 1.00 25.00 H new ATOM 60 N GLN A 5 2.803 -5.117 -3.575 1.00 25.00 N ATOM 61 CA GLN A 5 3.612 -5.597 -4.698 1.00 25.00 C ATOM 62 C GLN A 5 4.338 -6.847 -4.292 1.00 25.00 C ATOM 63 O GLN A 5 4.153 -7.876 -4.949 1.00 25.00 O ATOM 64 CB GLN A 5 4.539 -4.479 -5.163 1.00 25.00 C ATOM 65 CG GLN A 5 5.263 -4.811 -6.417 1.00 25.00 C ATOM 66 CD GLN A 5 6.113 -3.639 -6.862 1.00 25.00 C ATOM 67 OE1 GLN A 5 5.966 -2.548 -6.350 1.00 25.00 O ATOM 68 NE2 GLN A 5 6.964 -3.830 -7.818 1.00 25.00 N ATOM 0 H GLN A 5 3.135 -4.258 -3.135 1.00 25.00 H new ATOM 0 HA GLN A 5 2.985 -5.862 -5.549 1.00 25.00 H new ATOM 0 HB2 GLN A 5 3.956 -3.571 -5.316 1.00 25.00 H new ATOM 0 HB3 GLN A 5 5.263 -4.264 -4.377 1.00 25.00 H new ATOM 0 HG2 GLN A 5 5.893 -5.686 -6.260 1.00 25.00 H new ATOM 0 HG3 GLN A 5 4.549 -5.068 -7.199 1.00 25.00 H new ATOM 0 HE21 GLN A 5 7.068 -4.757 -8.231 1.00 25.00 H new ATOM 0 HE22 GLN A 5 7.531 -3.054 -8.159 1.00 25.00 H new ATOM 77 N CYS A 6 5.110 -6.804 -3.208 1.00 25.00 N ATOM 78 CA CYS A 6 5.863 -7.988 -2.817 1.00 25.00 C ATOM 79 C CYS A 6 4.989 -9.144 -2.234 1.00 25.00 C ATOM 80 O CYS A 6 5.445 -10.291 -2.162 1.00 25.00 O ATOM 81 CB CYS A 6 6.946 -7.623 -1.834 1.00 25.00 C ATOM 82 SG CYS A 6 8.212 -6.524 -2.576 1.00 25.00 S ATOM 0 H CYS A 6 5.228 -5.990 -2.604 1.00 25.00 H new ATOM 0 HA CYS A 6 6.299 -8.372 -3.739 1.00 25.00 H new ATOM 0 HB2 CYS A 6 6.500 -7.129 -0.971 1.00 25.00 H new ATOM 0 HB3 CYS A 6 7.425 -8.532 -1.469 1.00 25.00 H new ATOM 87 N CYS A 7 3.767 -8.840 -1.833 1.00 25.00 N ATOM 88 CA CYS A 7 2.837 -9.851 -1.357 1.00 25.00 C ATOM 89 C CYS A 7 2.303 -10.682 -2.532 1.00 25.00 C ATOM 90 O CYS A 7 1.884 -11.822 -2.324 1.00 25.00 O ATOM 91 CB CYS A 7 1.630 -9.258 -0.597 1.00 25.00 C ATOM 92 SG CYS A 7 1.988 -8.289 0.910 1.00 25.00 S ATOM 0 H CYS A 7 3.392 -7.891 -1.828 1.00 25.00 H new ATOM 0 HA CYS A 7 3.403 -10.473 -0.663 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.077 -8.619 -1.286 1.00 25.00 H new ATOM 0 HB3 CYS A 7 0.967 -10.079 -0.322 1.00 25.00 H new ATOM 97 N THR A 8 2.294 -10.139 -3.738 1.00 25.00 N ATOM 98 CA THR A 8 1.678 -10.814 -4.846 1.00 25.00 C ATOM 99 C THR A 8 2.657 -11.222 -5.939 1.00 25.00 C ATOM 100 O THR A 8 2.541 -12.253 -6.556 1.00 25.00 O ATOM 101 CB THR A 8 0.612 -9.883 -5.414 1.00 25.00 C ATOM 102 OG1 THR A 8 1.204 -8.640 -5.773 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.504 -9.665 -4.372 1.00 25.00 C ATOM 0 H THR A 8 2.708 -9.235 -3.965 1.00 25.00 H new ATOM 0 HA THR A 8 1.250 -11.747 -4.480 1.00 25.00 H new ATOM 0 HB THR A 8 0.174 -10.335 -6.304 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.363 -8.108 -4.965 1.00 25.00 H new ATOM 0 HG21 THR A 8 -1.262 -8.999 -4.785 1.00 25.00 H new ATOM 0 HG22 THR A 8 -0.960 -10.623 -4.122 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.080 -9.219 -3.472 1.00 25.00 H new ATOM 111 N SER A 9 3.718 -10.462 -6.112 1.00 25.00 N ATOM 112 CA SER A 9 4.789 -10.788 -7.050 1.00 25.00 C ATOM 113 C SER A 9 6.039 -11.236 -6.294 1.00 25.00 C ATOM 114 O SER A 9 6.140 -11.085 -5.089 1.00 25.00 O ATOM 115 CB SER A 9 5.126 -9.549 -7.915 1.00 25.00 C ATOM 116 OG SER A 9 3.969 -9.103 -8.596 1.00 25.00 O ATOM 0 H SER A 9 3.869 -9.591 -5.604 1.00 25.00 H new ATOM 0 HA SER A 9 4.452 -11.601 -7.694 1.00 25.00 H new ATOM 0 HB2 SER A 9 5.517 -8.751 -7.284 1.00 25.00 H new ATOM 0 HB3 SER A 9 5.907 -9.799 -8.633 1.00 25.00 H new ATOM 0 HG SER A 9 4.191 -8.318 -9.139 1.00 25.00 H new ATOM 122 N ILE A 10 6.981 -11.836 -7.005 1.00 25.00 N ATOM 123 CA ILE A 10 8.250 -12.183 -6.409 1.00 25.00 C ATOM 124 C ILE A 10 9.123 -10.969 -6.612 1.00 25.00 C ATOM 125 O ILE A 10 9.568 -10.673 -7.707 1.00 25.00 O ATOM 126 CB ILE A 10 8.890 -13.431 -7.108 1.00 25.00 C ATOM 127 CG1 ILE A 10 7.930 -14.646 -7.087 1.00 25.00 C ATOM 128 CG2 ILE A 10 10.240 -13.790 -6.442 1.00 25.00 C ATOM 129 CD1 ILE A 10 7.791 -15.358 -5.719 1.00 25.00 C ATOM 0 H ILE A 10 6.887 -12.089 -7.989 1.00 25.00 H new ATOM 0 HA ILE A 10 8.135 -12.446 -5.357 1.00 25.00 H new ATOM 0 HB ILE A 10 9.073 -13.173 -8.151 1.00 25.00 H new ATOM 0 HG12 ILE A 10 6.942 -14.313 -7.406 1.00 25.00 H new ATOM 0 HG13 ILE A 10 8.275 -15.373 -7.823 1.00 25.00 H new ATOM 0 HG21 ILE A 10 10.671 -14.659 -6.939 1.00 25.00 H new ATOM 0 HG22 ILE A 10 10.924 -12.946 -6.528 1.00 25.00 H new ATOM 0 HG23 ILE A 10 10.077 -14.019 -5.389 1.00 25.00 H new ATOM 0 HD11 ILE A 10 7.097 -16.193 -5.812 1.00 25.00 H new ATOM 0 HD12 ILE A 10 8.765 -15.729 -5.401 1.00 25.00 H new ATOM 0 HD13 ILE A 10 7.412 -14.653 -4.979 1.00 25.00 H new ATOM 141 N CYS A 11 9.330 -10.221 -5.544 1.00 25.00 N ATOM 142 CA CYS A 11 10.186 -9.013 -5.611 1.00 25.00 C ATOM 143 C CYS A 11 11.605 -9.484 -5.689 1.00 25.00 C ATOM 144 O CYS A 11 12.099 -10.159 -4.773 1.00 25.00 O ATOM 145 CB CYS A 11 9.963 -8.132 -4.410 1.00 25.00 C ATOM 146 SG CYS A 11 8.440 -7.177 -4.475 1.00 25.00 S ATOM 0 H CYS A 11 8.931 -10.410 -4.624 1.00 25.00 H new ATOM 0 HA CYS A 11 9.940 -8.410 -6.485 1.00 25.00 H new ATOM 0 HB2 CYS A 11 9.952 -8.753 -3.514 1.00 25.00 H new ATOM 0 HB3 CYS A 11 10.805 -7.447 -4.313 1.00 25.00 H new ATOM 151 N SER A 12 12.244 -9.189 -6.805 1.00 25.00 N ATOM 152 CA SER A 12 13.677 -9.541 -6.996 1.00 25.00 C ATOM 153 C SER A 12 14.431 -8.692 -6.034 1.00 25.00 C ATOM 154 O SER A 12 13.951 -7.631 -5.655 1.00 25.00 O ATOM 155 CB SER A 12 14.108 -9.255 -8.440 1.00 25.00 C ATOM 156 OG SER A 12 15.534 -9.232 -8.535 1.00 25.00 O ATOM 0 H SER A 12 11.817 -8.711 -7.598 1.00 25.00 H new ATOM 0 HA SER A 12 13.864 -10.600 -6.818 1.00 25.00 H new ATOM 0 HB2 SER A 12 13.704 -10.018 -9.105 1.00 25.00 H new ATOM 0 HB3 SER A 12 13.699 -8.299 -8.766 1.00 25.00 H new ATOM 0 HG SER A 12 15.797 -9.050 -9.461 1.00 25.00 H new ATOM 162 N LEU A 13 15.609 -9.142 -5.621 1.00 25.00 N ATOM 163 CA LEU A 13 16.366 -8.391 -4.639 1.00 25.00 C ATOM 164 C LEU A 13 16.853 -7.092 -5.276 1.00 25.00 C ATOM 165 O LEU A 13 16.962 -6.092 -4.584 1.00 25.00 O ATOM 166 CB LEU A 13 17.544 -9.165 -4.140 1.00 25.00 C ATOM 167 CG LEU A 13 17.302 -10.358 -3.188 1.00 25.00 C ATOM 168 CD1 LEU A 13 18.637 -11.042 -2.915 1.00 25.00 C ATOM 169 CD2 LEU A 13 16.574 -9.922 -1.904 1.00 25.00 C ATOM 0 H LEU A 13 16.050 -10.003 -5.944 1.00 25.00 H new ATOM 0 HA LEU A 13 15.714 -8.185 -3.790 1.00 25.00 H new ATOM 0 HB2 LEU A 13 18.084 -9.541 -5.009 1.00 25.00 H new ATOM 0 HB3 LEU A 13 18.207 -8.465 -3.631 1.00 25.00 H new ATOM 0 HG LEU A 13 16.636 -11.080 -3.661 1.00 25.00 H new ATOM 0 HD11 LEU A 13 18.482 -11.887 -2.244 1.00 25.00 H new ATOM 0 HD12 LEU A 13 19.062 -11.397 -3.854 1.00 25.00 H new ATOM 0 HD13 LEU A 13 19.322 -10.332 -2.452 1.00 25.00 H new ATOM 0 HD21 LEU A 13 16.422 -10.788 -1.260 1.00 25.00 H new ATOM 0 HD22 LEU A 13 17.176 -9.180 -1.379 1.00 25.00 H new ATOM 0 HD23 LEU A 13 15.608 -9.488 -2.163 1.00 25.00 H new ATOM 181 N TYR A 14 17.049 -7.135 -6.595 1.00 25.00 N ATOM 182 CA TYR A 14 17.471 -5.960 -7.366 1.00 25.00 C ATOM 183 C TYR A 14 16.405 -4.846 -7.206 1.00 25.00 C ATOM 184 O TYR A 14 16.728 -3.715 -7.003 1.00 25.00 O ATOM 185 CB TYR A 14 17.602 -6.363 -8.855 1.00 25.00 C ATOM 186 CG TYR A 14 18.328 -5.339 -9.736 1.00 25.00 C ATOM 187 CD1 TYR A 14 19.720 -5.251 -9.729 1.00 25.00 C ATOM 188 CD2 TYR A 14 17.611 -4.421 -10.507 1.00 25.00 C ATOM 189 CE1 TYR A 14 20.402 -4.263 -10.491 1.00 25.00 C ATOM 190 CE2 TYR A 14 18.307 -3.429 -11.296 1.00 25.00 C ATOM 191 CZ TYR A 14 19.706 -3.354 -11.269 1.00 25.00 C ATOM 192 OH TYR A 14 20.361 -2.387 -12.000 1.00 25.00 O ATOM 0 H TYR A 14 16.922 -7.977 -7.157 1.00 25.00 H new ATOM 0 HA TYR A 14 18.432 -5.591 -7.007 1.00 25.00 H new ATOM 0 HB2 TYR A 14 18.132 -7.313 -8.914 1.00 25.00 H new ATOM 0 HB3 TYR A 14 16.604 -6.529 -9.261 1.00 25.00 H new ATOM 0 HD1 TYR A 14 20.291 -5.947 -9.133 1.00 25.00 H new ATOM 0 HD2 TYR A 14 16.531 -4.452 -10.514 1.00 25.00 H new ATOM 0 HE1 TYR A 14 21.481 -4.221 -10.462 1.00 25.00 H new ATOM 0 HE2 TYR A 14 17.745 -2.741 -11.910 1.00 25.00 H new ATOM 0 HH TYR A 14 19.705 -1.843 -12.484 1.00 25.00 H new ATOM 202 N GLN A 15 15.131 -5.193 -7.314 1.00 25.00 N ATOM 203 CA GLN A 15 14.084 -4.226 -7.137 1.00 25.00 C ATOM 204 C GLN A 15 13.942 -3.897 -5.647 1.00 25.00 C ATOM 205 O GLN A 15 13.675 -2.742 -5.308 1.00 25.00 O ATOM 206 CB GLN A 15 12.796 -4.737 -7.710 1.00 25.00 C ATOM 207 CG GLN A 15 11.628 -3.764 -7.659 1.00 25.00 C ATOM 208 CD GLN A 15 10.391 -4.344 -8.337 1.00 25.00 C ATOM 209 OE1 GLN A 15 9.980 -5.444 -8.019 1.00 25.00 O ATOM 210 NE2 GLN A 15 9.919 -3.715 -9.346 1.00 25.00 N ATOM 0 H GLN A 15 14.808 -6.138 -7.523 1.00 25.00 H new ATOM 0 HA GLN A 15 14.339 -3.311 -7.671 1.00 25.00 H new ATOM 0 HB2 GLN A 15 12.967 -5.019 -8.749 1.00 25.00 H new ATOM 0 HB3 GLN A 15 12.515 -5.644 -7.175 1.00 25.00 H new ATOM 0 HG2 GLN A 15 11.397 -3.524 -6.621 1.00 25.00 H new ATOM 0 HG3 GLN A 15 11.908 -2.831 -8.147 1.00 25.00 H new ATOM 0 HE21 GLN A 15 10.283 -2.794 -9.589 1.00 25.00 H new ATOM 0 HE22 GLN A 15 9.178 -4.135 -9.908 1.00 25.00 H new ATOM 219 N LEU A 16 14.154 -4.859 -4.770 1.00 25.00 N ATOM 220 CA LEU A 16 14.089 -4.600 -3.325 1.00 25.00 C ATOM 221 C LEU A 16 15.122 -3.539 -2.927 1.00 25.00 C ATOM 222 O LEU A 16 14.807 -2.628 -2.154 1.00 25.00 O ATOM 223 CB LEU A 16 14.263 -5.901 -2.560 1.00 25.00 C ATOM 224 CG LEU A 16 13.773 -5.921 -1.093 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.276 -5.786 -0.989 1.00 25.00 C ATOM 226 CD2 LEU A 16 14.193 -7.238 -0.427 1.00 25.00 C ATOM 0 H LEU A 16 14.372 -5.824 -5.019 1.00 25.00 H new ATOM 0 HA LEU A 16 13.109 -4.199 -3.066 1.00 25.00 H new ATOM 0 HB2 LEU A 16 13.739 -6.687 -3.104 1.00 25.00 H new ATOM 0 HB3 LEU A 16 15.322 -6.160 -2.568 1.00 25.00 H new ATOM 0 HG LEU A 16 14.228 -5.068 -0.590 1.00 25.00 H new ATOM 0 HD11 LEU A 16 11.981 -5.805 0.060 1.00 25.00 H new ATOM 0 HD12 LEU A 16 11.964 -4.842 -1.436 1.00 25.00 H new ATOM 0 HD13 LEU A 16 11.799 -6.612 -1.516 1.00 25.00 H new ATOM 0 HD21 LEU A 16 13.847 -7.250 0.606 1.00 25.00 H new ATOM 0 HD22 LEU A 16 13.752 -8.076 -0.967 1.00 25.00 H new ATOM 0 HD23 LEU A 16 15.279 -7.325 -0.447 1.00 25.00 H new ATOM 238 N GLU A 17 16.296 -3.581 -3.528 1.00 25.00 N ATOM 239 CA GLU A 17 17.298 -2.567 -3.319 1.00 25.00 C ATOM 240 C GLU A 17 16.853 -1.150 -3.701 1.00 25.00 C ATOM 241 O GLU A 17 17.458 -0.155 -3.231 1.00 25.00 O ATOM 242 CB GLU A 17 18.556 -2.873 -4.140 1.00 25.00 C ATOM 243 CG GLU A 17 19.499 -3.946 -3.474 1.00 25.00 C ATOM 244 CD GLU A 17 20.086 -3.480 -2.176 1.00 25.00 C ATOM 245 OE1 GLU A 17 19.736 -3.917 -1.161 1.00 25.00 O ATOM 246 OE2 GLU A 17 20.998 -2.555 -2.305 1.00 25.00 O ATOM 0 H GLU A 17 16.576 -4.320 -4.173 1.00 25.00 H new ATOM 0 HA GLU A 17 17.488 -2.591 -2.246 1.00 25.00 H new ATOM 0 HB2 GLU A 17 18.258 -3.226 -5.127 1.00 25.00 H new ATOM 0 HB3 GLU A 17 19.117 -1.950 -4.287 1.00 25.00 H new ATOM 0 HG2 GLU A 17 18.935 -4.863 -3.304 1.00 25.00 H new ATOM 0 HG3 GLU A 17 20.306 -4.192 -4.164 1.00 25.00 H new ATOM 254 N ASN A 18 15.865 -1.062 -4.605 1.00 25.00 N ATOM 255 CA ASN A 18 15.462 0.249 -5.088 1.00 25.00 C ATOM 256 C ASN A 18 14.663 1.014 -4.046 1.00 25.00 C ATOM 257 O ASN A 18 14.589 2.248 -3.992 1.00 25.00 O ATOM 258 CB ASN A 18 14.644 0.077 -6.359 1.00 25.00 C ATOM 259 CG ASN A 18 14.407 1.377 -7.061 1.00 25.00 C ATOM 260 OD1 ASN A 18 13.483 2.091 -6.767 1.00 25.00 O ATOM 261 ND2 ASN A 18 15.228 1.712 -8.006 1.00 25.00 N ATOM 0 H ASN A 18 15.354 -1.853 -4.998 1.00 25.00 H new ATOM 0 HA ASN A 18 16.359 0.832 -5.296 1.00 25.00 H new ATOM 0 HB2 ASN A 18 15.161 -0.608 -7.031 1.00 25.00 H new ATOM 0 HB3 ASN A 18 13.686 -0.381 -6.113 1.00 25.00 H new ATOM 0 HD21 ASN A 18 15.095 2.589 -8.510 1.00 25.00 H new ATOM 0 HD22 ASN A 18 16.007 1.099 -8.246 1.00 25.00 H new ATOM 268 N TYR A 19 14.100 0.236 -3.092 1.00 25.00 N ATOM 269 CA TYR A 19 13.442 0.809 -1.925 1.00 25.00 C ATOM 270 C TYR A 19 14.475 1.219 -0.876 1.00 25.00 C ATOM 271 O TYR A 19 14.111 1.798 0.146 1.00 25.00 O ATOM 272 CB TYR A 19 12.533 -0.259 -1.319 1.00 25.00 C ATOM 273 CG TYR A 19 11.527 -0.793 -2.329 1.00 25.00 C ATOM 274 CD1 TYR A 19 10.628 0.036 -2.966 1.00 25.00 C ATOM 275 CD2 TYR A 19 11.464 -2.180 -2.578 1.00 25.00 C ATOM 276 CE1 TYR A 19 9.672 -0.529 -3.908 1.00 25.00 C ATOM 277 CE2 TYR A 19 10.572 -2.737 -3.598 1.00 25.00 C ATOM 278 CZ TYR A 19 9.689 -1.887 -4.206 1.00 25.00 C ATOM 279 OH TYR A 19 8.817 -2.386 -5.130 1.00 25.00 O ATOM 0 H TYR A 19 14.095 -0.784 -3.119 1.00 25.00 H new ATOM 0 HA TYR A 19 12.873 1.689 -2.226 1.00 25.00 H new ATOM 0 HB2 TYR A 19 13.141 -1.082 -0.944 1.00 25.00 H new ATOM 0 HB3 TYR A 19 12.001 0.160 -0.465 1.00 25.00 H new ATOM 0 HD1 TYR A 19 10.633 1.098 -2.768 1.00 25.00 H new ATOM 0 HD2 TYR A 19 12.088 -2.848 -2.003 1.00 25.00 H new ATOM 0 HE1 TYR A 19 8.943 0.113 -4.380 1.00 25.00 H new ATOM 0 HE2 TYR A 19 10.610 -3.784 -3.861 1.00 25.00 H new ATOM 0 HH TYR A 19 8.957 -3.351 -5.224 1.00 25.00 H new ATOM 289 N CYS A 20 15.746 0.933 -1.112 1.00 25.00 N ATOM 290 CA CYS A 20 16.813 1.255 -0.164 1.00 25.00 C ATOM 291 C CYS A 20 17.758 2.285 -0.737 1.00 25.00 C ATOM 292 O CYS A 20 18.970 2.190 -0.656 1.00 25.00 O ATOM 293 CB CYS A 20 17.607 -0.043 0.137 1.00 25.00 C ATOM 294 SG CYS A 20 18.614 0.142 1.643 1.00 25.00 S ATOM 0 H CYS A 20 16.071 0.473 -1.962 1.00 25.00 H new ATOM 0 HA CYS A 20 16.368 1.664 0.743 1.00 25.00 H new ATOM 0 HB2 CYS A 20 16.915 -0.877 0.258 1.00 25.00 H new ATOM 0 HB3 CYS A 20 18.252 -0.284 -0.708 1.00 25.00 H new ATOM 299 N ASN A 21 17.195 3.230 -1.484 1.00 25.00 N ATOM 300 CA ASN A 21 17.919 4.201 -2.270 1.00 25.00 C ATOM 301 C ASN A 21 17.689 5.653 -1.794 1.00 25.00 C ATOM 302 O ASN A 21 16.584 6.060 -1.518 1.00 25.00 O ATOM 303 CB ASN A 21 17.578 4.124 -3.754 1.00 25.00 C ATOM 304 CG ASN A 21 18.471 5.031 -4.571 1.00 25.00 C ATOM 305 OD1 ASN A 21 18.226 6.199 -4.768 1.00 25.00 O ATOM 306 ND2 ASN A 21 19.580 4.476 -5.007 1.00 25.00 N ATOM 307 OXT ASN A 21 18.756 6.360 -1.685 1.00 25.00 O ATOM 0 H ASN A 21 16.183 3.337 -1.555 1.00 25.00 H new ATOM 0 HA ASN A 21 18.968 3.941 -2.125 1.00 25.00 H new ATOM 0 HB2 ASN A 21 17.685 3.096 -4.101 1.00 25.00 H new ATOM 0 HB3 ASN A 21 16.536 4.405 -3.905 1.00 25.00 H new ATOM 0 HD21 ASN A 21 20.259 5.033 -5.526 1.00 25.00 H new ATOM 0 HD22 ASN A 21 19.761 3.489 -4.827 1.00 25.00 H new ATOM 316 N PHE B 31 19.990 -16.684 -0.442 1.00 25.00 N ATOM 317 CA PHE B 31 18.570 -16.209 -0.363 1.00 25.00 C ATOM 318 C PHE B 31 17.540 -16.993 -1.132 1.00 25.00 C ATOM 319 O PHE B 31 17.725 -17.483 -2.220 1.00 25.00 O ATOM 320 CB PHE B 31 18.597 -14.800 -0.903 1.00 25.00 C ATOM 321 CG PHE B 31 17.332 -14.024 -0.654 1.00 25.00 C ATOM 322 CD1 PHE B 31 17.154 -13.284 0.535 1.00 25.00 C ATOM 323 CD2 PHE B 31 16.358 -13.961 -1.645 1.00 25.00 C ATOM 324 CE1 PHE B 31 16.028 -12.503 0.721 1.00 25.00 C ATOM 325 CE2 PHE B 31 15.203 -13.205 -1.430 1.00 25.00 C ATOM 326 CZ PHE B 31 15.068 -12.484 -0.257 1.00 25.00 C ATOM 0 HA PHE B 31 18.254 -16.317 0.674 1.00 25.00 H new ATOM 0 HB2 PHE B 31 19.433 -14.265 -0.453 1.00 25.00 H new ATOM 0 HB3 PHE B 31 18.783 -14.837 -1.976 1.00 25.00 H new ATOM 0 HD1 PHE B 31 17.906 -13.328 1.309 1.00 25.00 H new ATOM 0 HD2 PHE B 31 16.494 -14.493 -2.575 1.00 25.00 H new ATOM 0 HE1 PHE B 31 15.907 -11.918 1.621 1.00 25.00 H new ATOM 0 HE2 PHE B 31 14.421 -13.184 -2.174 1.00 25.00 H new ATOM 0 HZ PHE B 31 14.180 -11.888 -0.107 1.00 25.00 H new ATOM 337 N VAL B 32 16.391 -17.227 -0.499 1.00 25.00 N ATOM 338 CA VAL B 32 15.331 -18.021 -1.148 1.00 25.00 C ATOM 339 C VAL B 32 14.308 -17.131 -1.883 1.00 25.00 C ATOM 340 O VAL B 32 13.910 -16.078 -1.383 1.00 25.00 O ATOM 341 CB VAL B 32 14.575 -18.961 -0.157 1.00 25.00 C ATOM 342 CG1 VAL B 32 15.596 -19.954 0.440 1.00 25.00 C ATOM 343 CG2 VAL B 32 13.880 -18.123 0.955 1.00 25.00 C ATOM 0 H VAL B 32 16.167 -16.891 0.438 1.00 25.00 H new ATOM 0 HA VAL B 32 15.852 -18.644 -1.875 1.00 25.00 H new ATOM 0 HB VAL B 32 13.795 -19.516 -0.678 1.00 25.00 H new ATOM 0 HG11 VAL B 32 15.089 -20.622 1.137 1.00 25.00 H new ATOM 0 HG12 VAL B 32 16.046 -20.539 -0.362 1.00 25.00 H new ATOM 0 HG13 VAL B 32 16.374 -19.402 0.967 1.00 25.00 H new ATOM 0 HG21 VAL B 32 13.356 -18.790 1.640 1.00 25.00 H new ATOM 0 HG22 VAL B 32 14.630 -17.555 1.505 1.00 25.00 H new ATOM 0 HG23 VAL B 32 13.166 -17.436 0.500 1.00 25.00 H new ATOM 353 N ASN B 33 13.833 -17.587 -3.027 1.00 25.00 N ATOM 354 CA ASN B 33 12.922 -16.748 -3.800 1.00 25.00 C ATOM 355 C ASN B 33 11.478 -17.027 -3.397 1.00 25.00 C ATOM 356 O ASN B 33 10.878 -17.995 -3.861 1.00 25.00 O ATOM 357 CB ASN B 33 13.166 -16.920 -5.292 1.00 25.00 C ATOM 358 CG ASN B 33 14.525 -16.454 -5.736 1.00 25.00 C ATOM 359 OD1 ASN B 33 15.130 -15.571 -5.157 1.00 25.00 O ATOM 360 ND2 ASN B 33 14.995 -17.028 -6.789 1.00 25.00 N ATOM 0 H ASN B 33 14.049 -18.497 -3.434 1.00 25.00 H new ATOM 0 HA ASN B 33 13.118 -15.700 -3.575 1.00 25.00 H new ATOM 0 HB2 ASN B 33 13.049 -17.972 -5.552 1.00 25.00 H new ATOM 0 HB3 ASN B 33 12.404 -16.368 -5.843 1.00 25.00 H new ATOM 0 HD21 ASN B 33 15.901 -16.746 -7.162 1.00 25.00 H new ATOM 0 HD22 ASN B 33 14.461 -17.765 -7.249 1.00 25.00 H new ATOM 367 N GLN B 34 10.871 -16.132 -2.619 1.00 25.00 N ATOM 368 CA GLN B 34 9.480 -16.292 -2.228 1.00 25.00 C ATOM 369 C GLN B 34 8.812 -14.940 -2.084 1.00 25.00 C ATOM 370 O GLN B 34 9.471 -13.923 -2.148 1.00 25.00 O ATOM 371 CB GLN B 34 9.390 -17.063 -0.898 1.00 25.00 C ATOM 372 CG GLN B 34 9.973 -16.284 0.313 1.00 25.00 C ATOM 373 CD GLN B 34 9.707 -16.894 1.655 1.00 25.00 C ATOM 374 OE1 GLN B 34 10.179 -18.007 1.977 1.00 25.00 O ATOM 375 NE2 GLN B 34 9.008 -16.141 2.502 1.00 25.00 N ATOM 0 H GLN B 34 11.322 -15.294 -2.251 1.00 25.00 H new ATOM 0 HA GLN B 34 8.965 -16.857 -3.005 1.00 25.00 H new ATOM 0 HB2 GLN B 34 8.346 -17.303 -0.697 1.00 25.00 H new ATOM 0 HB3 GLN B 34 9.921 -18.010 -1.000 1.00 25.00 H new ATOM 0 HG2 GLN B 34 11.051 -16.194 0.181 1.00 25.00 H new ATOM 0 HG3 GLN B 34 9.565 -15.273 0.304 1.00 25.00 H new ATOM 0 HE21 GLN B 34 8.641 -15.239 2.199 1.00 25.00 H new ATOM 0 HE22 GLN B 34 8.840 -16.466 3.454 1.00 25.00 H new ATOM 384 N HIS B 35 7.490 -14.945 -1.896 1.00 25.00 N ATOM 385 CA HIS B 35 6.766 -13.699 -1.699 1.00 25.00 C ATOM 386 C HIS B 35 7.135 -13.117 -0.328 1.00 25.00 C ATOM 387 O HIS B 35 7.363 -13.860 0.647 1.00 25.00 O ATOM 388 CB HIS B 35 5.238 -13.908 -1.804 1.00 25.00 C ATOM 389 CG HIS B 35 4.781 -14.327 -3.146 1.00 25.00 C ATOM 390 ND1 HIS B 35 4.844 -13.499 -4.255 1.00 25.00 N ATOM 391 CD2 HIS B 35 4.262 -15.478 -3.581 1.00 25.00 C ATOM 392 CE1 HIS B 35 4.375 -14.165 -5.285 1.00 25.00 C ATOM 393 NE2 HIS B 35 4.018 -15.358 -4.915 1.00 25.00 N ATOM 0 H HIS B 35 6.912 -15.785 -1.877 1.00 25.00 H new ATOM 0 HA HIS B 35 7.051 -13.001 -2.486 1.00 25.00 H new ATOM 0 HB2 HIS B 35 4.933 -14.660 -1.076 1.00 25.00 H new ATOM 0 HB3 HIS B 35 4.735 -12.980 -1.533 1.00 25.00 H new ATOM 0 HD1 HIS B 35 5.193 -12.541 -4.269 1.00 25.00 H new ATOM 0 HD2 HIS B 35 4.069 -16.353 -2.978 1.00 25.00 H new ATOM 0 HE1 HIS B 35 4.298 -13.778 -6.290 1.00 25.00 H new ATOM 402 N LEU B 36 7.117 -11.807 -0.234 1.00 25.00 N ATOM 403 CA LEU B 36 7.425 -11.083 1.010 1.00 25.00 C ATOM 404 C LEU B 36 6.251 -10.176 1.377 1.00 25.00 C ATOM 405 O LEU B 36 5.918 -9.302 0.635 1.00 25.00 O ATOM 406 CB LEU B 36 8.674 -10.161 0.796 1.00 25.00 C ATOM 407 CG LEU B 36 10.103 -10.729 0.999 1.00 25.00 C ATOM 408 CD1 LEU B 36 10.249 -12.215 0.755 1.00 25.00 C ATOM 409 CD2 LEU B 36 11.093 -9.970 0.064 1.00 25.00 C ATOM 0 H LEU B 36 6.888 -11.195 -1.017 1.00 25.00 H new ATOM 0 HA LEU B 36 7.616 -11.814 1.796 1.00 25.00 H new ATOM 0 HB2 LEU B 36 8.621 -9.775 -0.222 1.00 25.00 H new ATOM 0 HB3 LEU B 36 8.566 -9.309 1.467 1.00 25.00 H new ATOM 0 HG LEU B 36 10.328 -10.576 2.055 1.00 25.00 H new ATOM 0 HD11 LEU B 36 11.284 -12.511 0.923 1.00 25.00 H new ATOM 0 HD12 LEU B 36 9.599 -12.762 1.439 1.00 25.00 H new ATOM 0 HD13 LEU B 36 9.969 -12.444 -0.273 1.00 25.00 H new ATOM 0 HD21 LEU B 36 12.099 -10.365 0.202 1.00 25.00 H new ATOM 0 HD22 LEU B 36 10.789 -10.106 -0.974 1.00 25.00 H new ATOM 0 HD23 LEU B 36 11.083 -8.908 0.309 1.00 25.00 H new ATOM 421 N CYS B 37 5.593 -10.429 2.502 1.00 25.00 N ATOM 422 CA CYS B 37 4.426 -9.629 2.876 1.00 25.00 C ATOM 423 C CYS B 37 4.408 -9.084 4.325 1.00 25.00 C ATOM 424 O CYS B 37 4.228 -7.892 4.564 1.00 25.00 O ATOM 425 CB CYS B 37 3.163 -10.497 2.641 1.00 25.00 C ATOM 426 SG CYS B 37 1.642 -9.581 2.473 1.00 25.00 S ATOM 0 H CYS B 37 5.839 -11.167 3.162 1.00 25.00 H new ATOM 0 HA CYS B 37 4.460 -8.737 2.251 1.00 25.00 H new ATOM 0 HB2 CYS B 37 3.312 -11.093 1.741 1.00 25.00 H new ATOM 0 HB3 CYS B 37 3.060 -11.195 3.472 1.00 25.00 H new ATOM 431 N GLY B 38 4.550 -10.007 5.294 1.00 25.00 N ATOM 432 CA GLY B 38 4.562 -9.581 6.681 1.00 25.00 C ATOM 433 C GLY B 38 5.934 -9.096 7.119 1.00 25.00 C ATOM 434 O GLY B 38 6.675 -8.575 6.285 1.00 25.00 O ATOM 0 H GLY B 38 4.653 -11.010 5.140 1.00 25.00 H new ATOM 0 HA2 GLY B 38 3.834 -8.782 6.820 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.251 -10.410 7.317 1.00 25.00 H new ATOM 438 N SER B 39 6.334 -9.382 8.355 1.00 25.00 N ATOM 439 CA SER B 39 7.662 -9.069 8.833 1.00 25.00 C ATOM 440 C SER B 39 8.797 -9.612 7.911 1.00 25.00 C ATOM 441 O SER B 39 9.864 -8.981 7.829 1.00 25.00 O ATOM 442 CB SER B 39 7.833 -9.635 10.218 1.00 25.00 C ATOM 443 OG SER B 39 6.691 -9.373 11.006 1.00 25.00 O ATOM 0 H SER B 39 5.740 -9.838 9.048 1.00 25.00 H new ATOM 0 HA SER B 39 7.751 -7.983 8.835 1.00 25.00 H new ATOM 0 HB2 SER B 39 8.002 -10.710 10.159 1.00 25.00 H new ATOM 0 HB3 SER B 39 8.714 -9.199 10.689 1.00 25.00 H new ATOM 0 HG SER B 39 6.818 -9.749 11.902 1.00 25.00 H new ATOM 449 N HIS B 40 8.517 -10.658 7.136 1.00 25.00 N ATOM 450 CA HIS B 40 9.502 -11.173 6.171 1.00 25.00 C ATOM 451 C HIS B 40 9.975 -10.160 5.151 1.00 25.00 C ATOM 452 O HIS B 40 11.003 -10.333 4.530 1.00 25.00 O ATOM 453 CB HIS B 40 8.904 -12.354 5.394 1.00 25.00 C ATOM 454 CG HIS B 40 9.301 -13.692 5.955 1.00 25.00 C ATOM 455 ND1 HIS B 40 10.381 -14.438 5.483 1.00 25.00 N ATOM 456 CD2 HIS B 40 8.798 -14.425 6.993 1.00 25.00 C ATOM 457 CE1 HIS B 40 10.498 -15.535 6.225 1.00 25.00 C ATOM 458 NE2 HIS B 40 9.569 -15.536 7.126 1.00 25.00 N ATOM 0 H HIS B 40 7.631 -11.163 7.152 1.00 25.00 H new ATOM 0 HA HIS B 40 10.362 -11.461 6.776 1.00 25.00 H new ATOM 0 HB2 HIS B 40 7.817 -12.272 5.400 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.222 -12.294 4.353 1.00 25.00 H new ATOM 0 HD2 HIS B 40 7.942 -14.168 7.599 1.00 25.00 H new ATOM 0 HE1 HIS B 40 11.248 -16.302 6.097 1.00 25.00 H new ATOM 0 HE2 HIS B 40 9.436 -16.262 7.830 1.00 25.00 H new ATOM 467 N LEU B 41 9.137 -9.146 4.916 1.00 25.00 N ATOM 468 CA LEU B 41 9.418 -8.116 3.907 1.00 25.00 C ATOM 469 C LEU B 41 10.580 -7.258 4.424 1.00 25.00 C ATOM 470 O LEU B 41 11.606 -7.238 3.827 1.00 25.00 O ATOM 471 CB LEU B 41 8.142 -7.278 3.607 1.00 25.00 C ATOM 472 CG LEU B 41 8.105 -6.374 2.331 1.00 25.00 C ATOM 473 CD1 LEU B 41 6.753 -5.851 2.054 1.00 25.00 C ATOM 474 CD2 LEU B 41 9.056 -5.140 2.481 1.00 25.00 C ATOM 0 H LEU B 41 8.255 -9.015 5.412 1.00 25.00 H new ATOM 0 HA LEU B 41 9.708 -8.569 2.959 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.302 -7.970 3.543 1.00 25.00 H new ATOM 0 HB3 LEU B 41 7.961 -6.636 4.469 1.00 25.00 H new ATOM 0 HG LEU B 41 8.428 -7.014 1.510 1.00 25.00 H new ATOM 0 HD11 LEU B 41 6.780 -5.230 1.159 1.00 25.00 H new ATOM 0 HD12 LEU B 41 6.066 -6.683 1.898 1.00 25.00 H new ATOM 0 HD13 LEU B 41 6.413 -5.254 2.900 1.00 25.00 H new ATOM 0 HD21 LEU B 41 9.008 -4.532 1.578 1.00 25.00 H new ATOM 0 HD22 LEU B 41 8.745 -4.543 3.338 1.00 25.00 H new ATOM 0 HD23 LEU B 41 10.079 -5.485 2.632 1.00 25.00 H new ATOM 486 N VAL B 42 10.412 -6.646 5.594 1.00 25.00 N ATOM 487 CA VAL B 42 11.417 -5.802 6.182 1.00 25.00 C ATOM 488 C VAL B 42 12.673 -6.660 6.578 1.00 25.00 C ATOM 489 O VAL B 42 13.799 -6.207 6.481 1.00 25.00 O ATOM 490 CB VAL B 42 10.781 -4.979 7.342 1.00 25.00 C ATOM 491 CG1 VAL B 42 10.408 -5.835 8.539 1.00 25.00 C ATOM 492 CG2 VAL B 42 11.701 -3.793 7.795 1.00 25.00 C ATOM 0 H VAL B 42 9.564 -6.731 6.155 1.00 25.00 H new ATOM 0 HA VAL B 42 11.791 -5.068 5.468 1.00 25.00 H new ATOM 0 HB VAL B 42 9.859 -4.566 6.932 1.00 25.00 H new ATOM 0 HG11 VAL B 42 9.970 -5.206 9.314 1.00 25.00 H new ATOM 0 HG12 VAL B 42 9.685 -6.592 8.234 1.00 25.00 H new ATOM 0 HG13 VAL B 42 11.301 -6.323 8.930 1.00 25.00 H new ATOM 0 HG21 VAL B 42 11.218 -3.247 8.605 1.00 25.00 H new ATOM 0 HG22 VAL B 42 12.657 -4.186 8.141 1.00 25.00 H new ATOM 0 HG23 VAL B 42 11.869 -3.121 6.954 1.00 25.00 H new ATOM 502 N GLU B 43 12.440 -7.932 6.905 1.00 25.00 N ATOM 503 CA GLU B 43 13.542 -8.868 7.261 1.00 25.00 C ATOM 504 C GLU B 43 14.449 -9.123 6.058 1.00 25.00 C ATOM 505 O GLU B 43 15.662 -9.068 6.133 1.00 25.00 O ATOM 506 CB GLU B 43 13.031 -10.216 7.754 1.00 25.00 C ATOM 507 CG GLU B 43 14.029 -11.161 8.428 1.00 25.00 C ATOM 508 CD GLU B 43 13.432 -12.481 8.838 1.00 25.00 C ATOM 509 OE1 GLU B 43 12.342 -12.860 8.436 1.00 25.00 O ATOM 510 OE2 GLU B 43 14.123 -13.169 9.676 1.00 25.00 O ATOM 0 H GLU B 43 11.510 -8.349 6.935 1.00 25.00 H new ATOM 0 HA GLU B 43 14.094 -8.383 8.066 1.00 25.00 H new ATOM 0 HB2 GLU B 43 12.221 -10.028 8.459 1.00 25.00 H new ATOM 0 HB3 GLU B 43 12.598 -10.740 6.902 1.00 25.00 H new ATOM 0 HG2 GLU B 43 14.859 -11.344 7.746 1.00 25.00 H new ATOM 0 HG3 GLU B 43 14.442 -10.670 9.309 1.00 25.00 H new ATOM 518 N ALA B 44 13.845 -9.395 4.927 1.00 25.00 N ATOM 519 CA ALA B 44 14.556 -9.517 3.653 1.00 25.00 C ATOM 520 C ALA B 44 15.245 -8.213 3.344 1.00 25.00 C ATOM 521 O ALA B 44 16.418 -8.211 2.986 1.00 25.00 O ATOM 522 CB ALA B 44 13.601 -9.912 2.508 1.00 25.00 C ATOM 0 H ALA B 44 12.838 -9.541 4.852 1.00 25.00 H new ATOM 0 HA ALA B 44 15.298 -10.311 3.741 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.163 -9.993 1.577 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.136 -10.871 2.736 1.00 25.00 H new ATOM 0 HB3 ALA B 44 12.828 -9.151 2.400 1.00 25.00 H new ATOM 528 N LEU B 45 14.541 -7.080 3.480 1.00 25.00 N ATOM 529 CA LEU B 45 15.176 -5.798 3.200 1.00 25.00 C ATOM 530 C LEU B 45 16.387 -5.545 4.088 1.00 25.00 C ATOM 531 O LEU B 45 17.427 -5.059 3.646 1.00 25.00 O ATOM 532 CB LEU B 45 14.161 -4.681 3.359 1.00 25.00 C ATOM 533 CG LEU B 45 14.161 -3.626 2.243 1.00 25.00 C ATOM 534 CD1 LEU B 45 12.792 -2.937 2.231 1.00 25.00 C ATOM 535 CD2 LEU B 45 15.265 -2.588 2.335 1.00 25.00 C ATOM 0 H LEU B 45 13.565 -7.030 3.772 1.00 25.00 H new ATOM 0 HA LEU B 45 15.537 -5.825 2.172 1.00 25.00 H new ATOM 0 HB2 LEU B 45 13.166 -5.123 3.418 1.00 25.00 H new ATOM 0 HB3 LEU B 45 14.344 -4.180 4.309 1.00 25.00 H new ATOM 0 HG LEU B 45 14.359 -4.159 1.313 1.00 25.00 H new ATOM 0 HD11 LEU B 45 12.771 -2.183 1.444 1.00 25.00 H new ATOM 0 HD12 LEU B 45 12.014 -3.677 2.045 1.00 25.00 H new ATOM 0 HD13 LEU B 45 12.616 -2.460 3.195 1.00 25.00 H new ATOM 0 HD21 LEU B 45 15.178 -1.890 1.503 1.00 25.00 H new ATOM 0 HD22 LEU B 45 15.176 -2.044 3.276 1.00 25.00 H new ATOM 0 HD23 LEU B 45 16.235 -3.084 2.293 1.00 25.00 H new ATOM 547 N TYR B 46 16.286 -5.993 5.304 1.00 25.00 N ATOM 548 CA TYR B 46 17.407 -5.860 6.214 1.00 25.00 C ATOM 549 C TYR B 46 18.532 -6.801 5.753 1.00 25.00 C ATOM 550 O TYR B 46 19.672 -6.429 5.819 1.00 25.00 O ATOM 551 CB TYR B 46 17.023 -6.203 7.649 1.00 25.00 C ATOM 552 CG TYR B 46 18.256 -6.583 8.452 1.00 25.00 C ATOM 553 CD1 TYR B 46 19.169 -5.636 8.913 1.00 25.00 C ATOM 554 CD2 TYR B 46 18.513 -7.965 8.728 1.00 25.00 C ATOM 555 CE1 TYR B 46 20.322 -6.033 9.666 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.655 -8.354 9.506 1.00 25.00 C ATOM 557 CZ TYR B 46 20.539 -7.394 9.981 1.00 25.00 C ATOM 558 OH TYR B 46 21.619 -7.831 10.722 1.00 25.00 O ATOM 0 H TYR B 46 15.460 -6.447 5.693 1.00 25.00 H new ATOM 0 HA TYR B 46 17.735 -4.821 6.199 1.00 25.00 H new ATOM 0 HB2 TYR B 46 16.528 -5.350 8.113 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.310 -7.027 7.654 1.00 25.00 H new ATOM 0 HD1 TYR B 46 19.005 -4.590 8.700 1.00 25.00 H new ATOM 0 HD2 TYR B 46 17.842 -8.721 8.347 1.00 25.00 H new ATOM 0 HE1 TYR B 46 21.030 -5.287 9.995 1.00 25.00 H new ATOM 0 HE2 TYR B 46 19.827 -9.398 9.723 1.00 25.00 H new ATOM 0 HH TYR B 46 21.574 -8.805 10.822 1.00 25.00 H new ATOM 568 N LEU B 47 18.219 -8.014 5.326 1.00 25.00 N ATOM 569 CA LEU B 47 19.266 -8.975 4.949 1.00 25.00 C ATOM 570 C LEU B 47 20.012 -8.501 3.721 1.00 25.00 C ATOM 571 O LEU B 47 21.231 -8.652 3.712 1.00 25.00 O ATOM 572 CB LEU B 47 18.677 -10.378 4.678 1.00 25.00 C ATOM 573 CG LEU B 47 18.219 -11.189 5.917 1.00 25.00 C ATOM 574 CD1 LEU B 47 17.441 -12.504 5.494 1.00 25.00 C ATOM 575 CD2 LEU B 47 19.354 -11.579 6.832 1.00 25.00 C ATOM 0 H LEU B 47 17.265 -8.362 5.229 1.00 25.00 H new ATOM 0 HA LEU B 47 19.957 -9.043 5.790 1.00 25.00 H new ATOM 0 HB2 LEU B 47 17.823 -10.266 4.010 1.00 25.00 H new ATOM 0 HB3 LEU B 47 19.425 -10.964 4.144 1.00 25.00 H new ATOM 0 HG LEU B 47 17.557 -10.518 6.464 1.00 25.00 H new ATOM 0 HD11 LEU B 47 17.134 -13.049 6.387 1.00 25.00 H new ATOM 0 HD12 LEU B 47 16.559 -12.234 4.913 1.00 25.00 H new ATOM 0 HD13 LEU B 47 18.094 -13.135 4.891 1.00 25.00 H new ATOM 0 HD21 LEU B 47 18.962 -12.144 7.678 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.068 -12.194 6.284 1.00 25.00 H new ATOM 0 HD23 LEU B 47 19.853 -10.681 7.196 1.00 25.00 H new ATOM 587 N VAL B 48 19.354 -7.928 2.741 1.00 25.00 N ATOM 588 CA VAL B 48 20.063 -7.483 1.526 1.00 25.00 C ATOM 589 C VAL B 48 20.713 -6.066 1.667 1.00 25.00 C ATOM 590 O VAL B 48 21.754 -5.869 1.112 1.00 25.00 O ATOM 591 CB VAL B 48 19.026 -7.561 0.345 1.00 25.00 C ATOM 592 CG1 VAL B 48 17.908 -6.494 0.507 1.00 25.00 C ATOM 593 CG2 VAL B 48 19.714 -7.415 -1.032 1.00 25.00 C ATOM 0 H VAL B 48 18.349 -7.754 2.742 1.00 25.00 H new ATOM 0 HA VAL B 48 20.915 -8.135 1.334 1.00 25.00 H new ATOM 0 HB VAL B 48 18.568 -8.549 0.388 1.00 25.00 H new ATOM 0 HG11 VAL B 48 17.207 -6.573 -0.324 1.00 25.00 H new ATOM 0 HG12 VAL B 48 17.379 -6.661 1.445 1.00 25.00 H new ATOM 0 HG13 VAL B 48 18.353 -5.499 0.513 1.00 25.00 H new ATOM 0 HG21 VAL B 48 18.965 -7.474 -1.821 1.00 25.00 H new ATOM 0 HG22 VAL B 48 20.221 -6.452 -1.085 1.00 25.00 H new ATOM 0 HG23 VAL B 48 20.442 -8.216 -1.162 1.00 25.00 H new ATOM 603 N CYS B 49 20.111 -5.126 2.399 1.00 25.00 N ATOM 604 CA CYS B 49 20.617 -3.728 2.465 1.00 25.00 C ATOM 605 C CYS B 49 20.995 -3.249 3.856 1.00 25.00 C ATOM 606 O CYS B 49 21.638 -2.224 4.000 1.00 25.00 O ATOM 607 CB CYS B 49 19.501 -2.785 1.933 1.00 25.00 C ATOM 608 SG CYS B 49 20.148 -1.174 1.342 1.00 25.00 S ATOM 0 H CYS B 49 19.274 -5.294 2.957 1.00 25.00 H new ATOM 0 HA CYS B 49 21.529 -3.708 1.868 1.00 25.00 H new ATOM 0 HB2 CYS B 49 18.973 -3.280 1.118 1.00 25.00 H new ATOM 0 HB3 CYS B 49 18.773 -2.610 2.725 1.00 25.00 H new ATOM 613 N GLY B 50 20.534 -3.941 4.892 1.00 25.00 N ATOM 614 CA GLY B 50 20.685 -3.396 6.232 1.00 25.00 C ATOM 615 C GLY B 50 22.056 -3.539 6.843 1.00 25.00 C ATOM 616 O GLY B 50 22.187 -4.036 7.930 1.00 25.00 O ATOM 0 H GLY B 50 20.069 -4.847 4.835 1.00 25.00 H new ATOM 0 HA2 GLY B 50 20.427 -2.337 6.205 1.00 25.00 H new ATOM 0 HA3 GLY B 50 19.963 -3.883 6.887 1.00 25.00 H new ATOM 620 N GLU B 51 23.076 -3.017 6.164 1.00 25.00 N ATOM 621 CA GLU B 51 24.470 -3.041 6.675 1.00 25.00 C ATOM 622 C GLU B 51 24.547 -2.353 8.035 1.00 25.00 C ATOM 623 O GLU B 51 25.190 -2.866 8.966 1.00 25.00 O ATOM 624 CB GLU B 51 25.395 -2.319 5.649 1.00 25.00 C ATOM 625 CG GLU B 51 25.358 -3.057 4.304 1.00 25.00 C ATOM 626 CD GLU B 51 26.300 -2.468 3.271 1.00 25.00 C ATOM 627 OE1 GLU B 51 26.290 -1.337 2.914 1.00 25.00 O ATOM 628 OE2 GLU B 51 27.149 -3.334 2.787 1.00 25.00 O ATOM 0 H GLU B 51 22.975 -2.568 5.254 1.00 25.00 H new ATOM 0 HA GLU B 51 24.797 -4.073 6.798 1.00 25.00 H new ATOM 0 HB2 GLU B 51 25.070 -1.287 5.517 1.00 25.00 H new ATOM 0 HB3 GLU B 51 26.417 -2.286 6.028 1.00 25.00 H new ATOM 0 HG2 GLU B 51 25.615 -4.104 4.465 1.00 25.00 H new ATOM 0 HG3 GLU B 51 24.341 -3.035 3.913 1.00 25.00 H new ATOM 636 N GLN B 52 23.913 -1.210 8.159 1.00 25.00 N ATOM 637 CA GLN B 52 23.935 -0.430 9.408 1.00 25.00 C ATOM 638 C GLN B 52 22.812 -0.886 10.341 1.00 25.00 C ATOM 639 O GLN B 52 22.656 -0.431 11.484 1.00 25.00 O ATOM 640 CB GLN B 52 23.767 1.045 9.064 1.00 25.00 C ATOM 641 CG GLN B 52 25.012 1.639 8.372 1.00 25.00 C ATOM 642 CD GLN B 52 26.270 1.625 9.257 1.00 25.00 C ATOM 643 OE1 GLN B 52 27.137 0.790 9.093 1.00 25.00 O ATOM 644 NE2 GLN B 52 26.371 2.564 10.184 1.00 25.00 N ATOM 0 H GLN B 52 23.366 -0.783 7.411 1.00 25.00 H new ATOM 0 HA GLN B 52 24.884 -0.585 9.920 1.00 25.00 H new ATOM 0 HB2 GLN B 52 22.902 1.166 8.413 1.00 25.00 H new ATOM 0 HB3 GLN B 52 23.561 1.606 9.976 1.00 25.00 H new ATOM 0 HG2 GLN B 52 25.213 1.078 7.459 1.00 25.00 H new ATOM 0 HG3 GLN B 52 24.798 2.666 8.075 1.00 25.00 H new ATOM 0 HE21 GLN B 52 25.626 3.251 10.297 1.00 25.00 H new ATOM 0 HE22 GLN B 52 27.194 2.601 10.785 1.00 25.00 H new ATOM 653 N GLY B 53 21.995 -1.803 9.827 1.00 25.00 N ATOM 654 CA GLY B 53 20.839 -2.304 10.591 1.00 25.00 C ATOM 655 C GLY B 53 19.622 -1.454 10.346 1.00 25.00 C ATOM 656 O GLY B 53 19.748 -0.257 10.117 1.00 25.00 O ATOM 0 H GLY B 53 22.103 -2.213 8.899 1.00 25.00 H new ATOM 0 HA2 GLY B 53 20.630 -3.335 10.307 1.00 25.00 H new ATOM 0 HA3 GLY B 53 21.076 -2.308 11.655 1.00 25.00 H new ATOM 660 N PHE B 54 18.458 -2.064 10.403 1.00 25.00 N ATOM 661 CA PHE B 54 17.205 -1.335 10.207 1.00 25.00 C ATOM 662 C PHE B 54 16.765 -0.576 11.493 1.00 25.00 C ATOM 663 O PHE B 54 16.242 0.563 11.430 1.00 25.00 O ATOM 664 CB PHE B 54 16.129 -2.348 9.794 1.00 25.00 C ATOM 665 CG PHE B 54 15.441 -1.978 8.550 1.00 25.00 C ATOM 666 CD1 PHE B 54 14.331 -1.101 8.582 1.00 25.00 C ATOM 667 CD2 PHE B 54 15.856 -2.534 7.331 1.00 25.00 C ATOM 668 CE1 PHE B 54 13.688 -0.757 7.372 1.00 25.00 C ATOM 669 CE2 PHE B 54 15.224 -2.168 6.101 1.00 25.00 C ATOM 670 CZ PHE B 54 14.122 -1.274 6.126 1.00 25.00 C ATOM 0 H PHE B 54 18.344 -3.062 10.583 1.00 25.00 H new ATOM 0 HA PHE B 54 17.348 -0.582 9.432 1.00 25.00 H new ATOM 0 HB2 PHE B 54 16.589 -3.329 9.671 1.00 25.00 H new ATOM 0 HB3 PHE B 54 15.396 -2.438 10.595 1.00 25.00 H new ATOM 0 HD1 PHE B 54 13.979 -0.699 9.521 1.00 25.00 H new ATOM 0 HD2 PHE B 54 16.665 -3.249 7.321 1.00 25.00 H new ATOM 0 HE1 PHE B 54 12.844 -0.083 7.397 1.00 25.00 H new ATOM 0 HE2 PHE B 54 15.582 -2.568 5.164 1.00 25.00 H new ATOM 0 HZ PHE B 54 13.623 -0.992 5.211 1.00 25.00 H new