USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 321 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= 0.0368 USER MOD Set 1.2: A 15 GLN :FLIP amide:sc=-0.00763 F(o=-0.75,f=0.029) USER MOD Set 2.1: A 5 GLN : amide:sc= -4.79! C(o=-4.8!,f=-4.7!) USER MOD Set 2.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 174:sc= -0.522 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.0432 F(o=-0.6,f=-0.043) USER MOD Single : A 21 ASN : amide:sc= -1.7! C(o=-1.7!,f=-3.4!) USER MOD Single : B 24 ASN :FLIP amide:sc= -0.0803 F(o=-0.99,f=-0.08) USER MOD Single : B 25 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : B 26 HIS : no HE2:sc= 0.983 K(o=0.98,f=-3.4!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.984 18.407 -11.305 1.00 0.00 N ATOM 11 CA ILE A 2 2.952 17.388 -10.810 1.00 0.00 C ATOM 12 C ILE A 2 2.671 16.042 -11.489 1.00 0.00 C ATOM 13 O ILE A 2 3.559 15.247 -11.701 1.00 0.00 O ATOM 14 CB ILE A 2 2.815 17.258 -9.280 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.739 16.131 -8.765 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.351 16.971 -8.901 1.00 0.00 C ATOM 17 CD1 ILE A 2 3.636 16.010 -7.250 1.00 0.00 C ATOM 0 HA ILE A 2 3.970 17.695 -11.050 1.00 0.00 H new ATOM 0 HB ILE A 2 3.114 18.197 -8.814 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.464 15.185 -9.231 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.770 16.339 -9.050 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.266 16.881 -7.818 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.718 17.788 -9.248 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.030 16.040 -9.368 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.293 15.212 -6.903 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.934 16.952 -6.789 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.607 15.780 -6.972 1.00 0.00 H new ATOM 29 N VAL A 3 1.444 15.775 -11.822 1.00 0.00 N ATOM 30 CA VAL A 3 1.111 14.477 -12.466 1.00 0.00 C ATOM 31 C VAL A 3 1.880 14.311 -13.783 1.00 0.00 C ATOM 32 O VAL A 3 2.517 13.308 -14.012 1.00 0.00 O ATOM 33 CB VAL A 3 -0.395 14.438 -12.722 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.775 13.118 -13.387 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.128 14.560 -11.384 1.00 0.00 C ATOM 0 H VAL A 3 0.653 16.402 -11.676 1.00 0.00 H new ATOM 0 HA VAL A 3 1.400 13.657 -11.808 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.674 15.262 -13.379 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.850 13.097 -13.566 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.247 13.023 -14.336 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.500 12.289 -12.734 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.204 14.533 -11.555 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.843 13.731 -10.736 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.860 15.503 -10.907 1.00 0.00 H new ATOM 45 N GLU A 4 1.822 15.271 -14.656 1.00 0.00 N ATOM 46 CA GLU A 4 2.548 15.133 -15.955 1.00 0.00 C ATOM 47 C GLU A 4 4.009 14.735 -15.725 1.00 0.00 C ATOM 48 O GLU A 4 4.463 13.707 -16.180 1.00 0.00 O ATOM 49 CB GLU A 4 2.516 16.476 -16.696 1.00 0.00 C ATOM 50 CG GLU A 4 3.460 16.438 -17.914 1.00 0.00 C ATOM 51 CD GLU A 4 3.003 17.456 -18.963 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.234 18.636 -18.756 1.00 0.00 O ATOM 53 OE2 GLU A 4 2.429 17.038 -19.955 1.00 0.00 O ATOM 0 H GLU A 4 1.308 16.143 -14.533 1.00 0.00 H new ATOM 0 HA GLU A 4 2.058 14.357 -16.543 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.499 16.695 -17.022 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.814 17.278 -16.021 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.480 16.659 -17.601 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.469 15.437 -18.346 1.00 0.00 H new ATOM 60 N GLN A 5 4.758 15.562 -15.064 1.00 0.00 N ATOM 61 CA GLN A 5 6.199 15.254 -14.862 1.00 0.00 C ATOM 62 C GLN A 5 6.404 13.932 -14.105 1.00 0.00 C ATOM 63 O GLN A 5 7.301 13.176 -14.410 1.00 0.00 O ATOM 64 CB GLN A 5 6.855 16.390 -14.072 1.00 0.00 C ATOM 65 CG GLN A 5 6.722 17.705 -14.849 1.00 0.00 C ATOM 66 CD GLN A 5 5.308 18.262 -14.681 0.50 0.00 C ATOM 67 OE1 GLN A 5 4.688 18.679 -15.639 0.50 0.00 O ATOM 68 NE2 GLN A 5 4.772 18.284 -13.495 0.50 0.00 N ATOM 0 H GLN A 5 4.438 16.439 -14.653 1.00 0.00 H new ATOM 0 HA GLN A 5 6.658 15.154 -15.846 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.383 16.485 -13.094 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.907 16.164 -13.898 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.453 18.428 -14.487 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.934 17.538 -15.905 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.295 17.933 -12.692 0.50 0.00 H new ATOM 0 HE22 GLN A 5 3.829 18.652 -13.368 0.50 0.00 H new ATOM 77 N CYS A 6 5.618 13.672 -13.096 1.00 0.00 N ATOM 78 CA CYS A 6 5.802 12.421 -12.288 1.00 0.00 C ATOM 79 C CYS A 6 5.059 11.224 -12.901 1.00 0.00 C ATOM 80 O CYS A 6 5.582 10.130 -12.972 1.00 0.00 O ATOM 81 CB CYS A 6 5.271 12.694 -10.881 1.00 0.00 C ATOM 82 SG CYS A 6 5.713 14.381 -10.431 1.00 0.00 S ATOM 0 H CYS A 6 4.851 14.272 -12.791 1.00 0.00 H new ATOM 0 HA CYS A 6 6.861 12.162 -12.269 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.189 12.563 -10.851 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.697 11.987 -10.170 1.00 0.00 H new ATOM 87 N CYS A 7 3.833 11.405 -13.301 1.00 0.00 N ATOM 88 CA CYS A 7 3.057 10.260 -13.866 1.00 0.00 C ATOM 89 C CYS A 7 3.386 10.050 -15.350 1.00 0.00 C ATOM 90 O CYS A 7 3.736 8.962 -15.761 1.00 0.00 O ATOM 91 CB CYS A 7 1.565 10.544 -13.700 1.00 0.00 C ATOM 92 SG CYS A 7 0.612 9.075 -14.161 1.00 0.00 S ATOM 0 H CYS A 7 3.333 12.293 -13.263 1.00 0.00 H new ATOM 0 HA CYS A 7 3.328 9.350 -13.330 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.350 10.820 -12.668 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.274 11.389 -14.324 1.00 0.00 H new ATOM 97 N THR A 8 3.280 11.068 -16.160 1.00 0.00 N ATOM 98 CA THR A 8 3.593 10.890 -17.609 1.00 0.00 C ATOM 99 C THR A 8 5.104 10.716 -17.773 1.00 0.00 C ATOM 100 O THR A 8 5.576 10.081 -18.694 1.00 0.00 O ATOM 101 CB THR A 8 3.121 12.118 -18.394 1.00 0.00 C ATOM 102 OG1 THR A 8 1.835 12.504 -17.934 1.00 0.00 O ATOM 103 CG2 THR A 8 3.047 11.780 -19.880 1.00 0.00 C ATOM 0 H THR A 8 2.993 12.008 -15.886 1.00 0.00 H new ATOM 0 HA THR A 8 3.080 10.008 -17.992 1.00 0.00 H new ATOM 0 HB THR A 8 3.825 12.936 -18.244 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.572 13.344 -18.364 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.711 12.655 -20.436 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.033 11.481 -20.235 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.344 10.961 -20.032 1.00 0.00 H new ATOM 111 N SER A 9 5.858 11.274 -16.868 1.00 0.00 N ATOM 112 CA SER A 9 7.346 11.159 -16.921 1.00 0.00 C ATOM 113 C SER A 9 7.838 10.858 -15.509 1.00 0.00 C ATOM 114 O SER A 9 7.070 10.866 -14.575 1.00 0.00 O ATOM 115 CB SER A 9 7.942 12.482 -17.395 1.00 0.00 C ATOM 116 OG SER A 9 7.571 12.708 -18.748 1.00 0.00 O ATOM 0 H SER A 9 5.502 11.814 -16.080 1.00 0.00 H new ATOM 0 HA SER A 9 7.646 10.369 -17.610 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.587 13.299 -16.767 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.028 12.458 -17.303 1.00 0.00 H new ATOM 0 HG SER A 9 7.951 13.558 -19.054 1.00 0.00 H new ATOM 122 N ILE A 10 9.101 10.596 -15.327 1.00 0.00 N ATOM 123 CA ILE A 10 9.594 10.309 -13.945 1.00 0.00 C ATOM 124 C ILE A 10 9.955 11.630 -13.265 1.00 0.00 C ATOM 125 O ILE A 10 10.662 12.453 -13.813 1.00 0.00 O ATOM 126 CB ILE A 10 10.817 9.384 -13.994 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.450 8.112 -14.792 1.00 0.00 C ATOM 128 CG2 ILE A 10 11.228 9.008 -12.559 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.425 6.968 -14.480 1.00 0.00 C ATOM 0 H ILE A 10 9.808 10.567 -16.062 1.00 0.00 H new ATOM 0 HA ILE A 10 8.812 9.806 -13.376 1.00 0.00 H new ATOM 0 HB ILE A 10 11.651 9.889 -14.481 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.433 7.805 -14.547 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.469 8.330 -15.860 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.097 8.351 -12.590 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.476 9.912 -12.003 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.402 8.495 -12.067 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.145 6.085 -15.054 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.437 7.269 -14.749 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.386 6.737 -13.416 1.00 0.00 H new ATOM 141 N CYS A 11 9.464 11.838 -12.073 1.00 0.00 N ATOM 142 CA CYS A 11 9.757 13.105 -11.339 1.00 0.00 C ATOM 143 C CYS A 11 10.973 12.914 -10.436 1.00 0.00 C ATOM 144 O CYS A 11 11.630 11.892 -10.442 1.00 0.00 O ATOM 145 CB CYS A 11 8.547 13.478 -10.464 1.00 0.00 C ATOM 146 SG CYS A 11 7.490 14.651 -11.335 1.00 0.00 S ATOM 0 H CYS A 11 8.868 11.180 -11.572 1.00 0.00 H new ATOM 0 HA CYS A 11 9.958 13.896 -12.062 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.979 12.582 -10.214 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.888 13.912 -9.524 1.00 0.00 H new ATOM 151 N SER A 12 11.241 13.907 -9.640 1.00 0.00 N ATOM 152 CA SER A 12 12.373 13.851 -8.686 1.00 0.00 C ATOM 153 C SER A 12 11.887 14.444 -7.362 1.00 0.00 C ATOM 154 O SER A 12 11.010 15.279 -7.327 1.00 0.00 O ATOM 155 CB SER A 12 13.555 14.667 -9.253 1.00 0.00 C ATOM 156 OG SER A 12 13.148 15.295 -10.461 1.00 0.00 O ATOM 0 H SER A 12 10.708 14.776 -9.612 1.00 0.00 H new ATOM 0 HA SER A 12 12.713 12.827 -8.530 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.877 15.416 -8.529 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.409 14.015 -9.437 1.00 0.00 H new ATOM 0 HG SER A 12 13.930 15.682 -10.908 1.00 0.00 H new ATOM 162 N LEU A 13 12.453 14.016 -6.281 1.00 0.00 N ATOM 163 CA LEU A 13 12.056 14.539 -4.946 1.00 0.00 C ATOM 164 C LEU A 13 11.869 16.047 -5.023 1.00 0.00 C ATOM 165 O LEU A 13 10.811 16.581 -4.775 1.00 0.00 O ATOM 166 CB LEU A 13 13.203 14.237 -3.985 1.00 0.00 C ATOM 167 CG LEU A 13 13.020 14.985 -2.664 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.598 14.774 -2.148 1.00 0.00 C ATOM 169 CD2 LEU A 13 14.010 14.441 -1.644 1.00 0.00 C ATOM 0 H LEU A 13 13.190 13.311 -6.260 1.00 0.00 H new ATOM 0 HA LEU A 13 11.125 14.080 -4.615 1.00 0.00 H new ATOM 0 HB2 LEU A 13 13.252 13.165 -3.796 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.150 14.524 -4.442 1.00 0.00 H new ATOM 0 HG LEU A 13 13.194 16.050 -2.820 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.470 15.308 -1.206 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.885 15.153 -2.880 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.423 13.710 -1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 13 13.886 14.969 -0.699 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.828 13.377 -1.492 1.00 0.00 H new ATOM 0 HD23 LEU A 13 15.026 14.586 -2.010 1.00 0.00 H new ATOM 181 N TYR A 14 12.915 16.714 -5.369 1.00 0.00 N ATOM 182 CA TYR A 14 12.883 18.200 -5.484 1.00 0.00 C ATOM 183 C TYR A 14 11.644 18.605 -6.263 1.00 0.00 C ATOM 184 O TYR A 14 10.912 19.494 -5.877 1.00 0.00 O ATOM 185 CB TYR A 14 14.145 18.661 -6.206 1.00 0.00 C ATOM 186 CG TYR A 14 15.289 17.786 -5.755 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.775 17.873 -4.445 1.00 0.00 C ATOM 188 CD2 TYR A 14 15.849 16.882 -6.646 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.830 17.047 -4.037 1.00 0.00 C ATOM 190 CE2 TYR A 14 16.899 16.056 -6.247 1.00 0.00 C ATOM 191 CZ TYR A 14 17.393 16.137 -4.940 1.00 0.00 C ATOM 192 OH TYR A 14 18.433 15.321 -4.542 1.00 0.00 O ATOM 0 H TYR A 14 13.818 16.291 -5.584 1.00 0.00 H new ATOM 0 HA TYR A 14 12.847 18.664 -4.498 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.014 18.589 -7.286 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.353 19.707 -5.979 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.338 18.575 -3.751 1.00 0.00 H new ATOM 0 HD2 TYR A 14 15.469 16.818 -7.655 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.209 17.112 -3.028 1.00 0.00 H new ATOM 0 HE2 TYR A 14 17.331 15.355 -6.946 1.00 0.00 H new ATOM 0 HH TYR A 14 18.705 14.749 -5.290 1.00 0.00 H new ATOM 202 N GLN A 15 11.384 17.931 -7.341 1.00 0.00 N ATOM 203 CA GLN A 15 10.164 18.258 -8.116 1.00 0.00 C ATOM 204 C GLN A 15 8.969 17.940 -7.232 1.00 0.00 C ATOM 205 O GLN A 15 7.964 18.611 -7.274 1.00 0.00 O ATOM 206 CB GLN A 15 10.109 17.435 -9.406 1.00 0.00 C ATOM 207 CG GLN A 15 11.141 17.966 -10.400 1.00 0.00 C ATOM 208 CD GLN A 15 10.884 17.348 -11.762 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.691 17.426 -12.258 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 11.771 16.792 -12.377 1.00 0.00 N flip ATOM 0 H GLN A 15 11.957 17.175 -7.716 1.00 0.00 H new ATOM 0 HA GLN A 15 10.163 19.310 -8.401 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.306 16.385 -9.188 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.111 17.488 -9.840 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.078 19.052 -10.462 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.148 17.724 -10.061 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.709 16.735 -11.980 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.579 16.382 -13.291 1.00 0.00 H new ATOM 219 N LEU A 16 9.079 16.944 -6.394 1.00 0.00 N ATOM 220 CA LEU A 16 7.933 16.634 -5.491 1.00 0.00 C ATOM 221 C LEU A 16 7.875 17.707 -4.412 1.00 0.00 C ATOM 222 O LEU A 16 6.820 18.090 -3.948 1.00 0.00 O ATOM 223 CB LEU A 16 8.114 15.252 -4.825 1.00 0.00 C ATOM 224 CG LEU A 16 7.196 14.209 -5.470 1.00 0.00 C ATOM 225 CD1 LEU A 16 7.636 13.962 -6.904 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.270 12.903 -4.674 1.00 0.00 C ATOM 0 H LEU A 16 9.896 16.342 -6.296 1.00 0.00 H new ATOM 0 HA LEU A 16 7.011 16.615 -6.072 1.00 0.00 H new ATOM 0 HB2 LEU A 16 9.153 14.934 -4.916 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.895 15.326 -3.760 1.00 0.00 H new ATOM 0 HG LEU A 16 6.169 14.575 -5.467 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.982 13.220 -7.362 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.579 14.893 -7.468 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.663 13.596 -6.912 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.617 12.160 -5.132 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.296 12.534 -4.675 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.950 13.084 -3.648 1.00 0.00 H new ATOM 238 N GLU A 17 9.011 18.172 -4.000 1.00 0.00 N ATOM 239 CA GLU A 17 9.052 19.192 -2.943 1.00 0.00 C ATOM 240 C GLU A 17 8.403 20.478 -3.424 1.00 0.00 C ATOM 241 O GLU A 17 7.741 21.182 -2.688 1.00 0.00 O ATOM 242 CB GLU A 17 10.500 19.491 -2.603 1.00 0.00 C ATOM 243 CG GLU A 17 11.202 18.237 -2.049 1.00 0.00 C ATOM 244 CD GLU A 17 12.348 18.646 -1.118 1.00 0.00 C ATOM 245 OE1 GLU A 17 13.048 19.589 -1.450 1.00 0.00 O ATOM 246 OE2 GLU A 17 12.505 18.010 -0.089 1.00 0.00 O ATOM 0 H GLU A 17 9.921 17.882 -4.358 1.00 0.00 H new ATOM 0 HA GLU A 17 8.516 18.817 -2.071 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.022 19.842 -3.493 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.547 20.294 -1.868 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.486 17.619 -1.508 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.588 17.633 -2.870 1.00 0.00 H new ATOM 253 N ASN A 18 8.616 20.785 -4.654 1.00 0.00 N ATOM 254 CA ASN A 18 8.055 22.032 -5.237 1.00 0.00 C ATOM 255 C ASN A 18 6.570 22.144 -4.899 1.00 0.00 C ATOM 256 O ASN A 18 6.034 23.216 -4.703 1.00 0.00 O ATOM 257 CB ASN A 18 8.216 21.951 -6.768 1.00 0.00 C ATOM 258 CG ASN A 18 9.431 22.766 -7.231 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.382 22.170 -7.898 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 9.513 23.952 -6.983 1.00 0.00 N flip ATOM 0 H ASN A 18 9.165 20.220 -5.302 1.00 0.00 H new ATOM 0 HA ASN A 18 8.576 22.901 -4.834 1.00 0.00 H new ATOM 0 HB2 ASN A 18 8.333 20.911 -7.072 1.00 0.00 H new ATOM 0 HB3 ASN A 18 7.315 22.325 -7.253 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.769 24.417 -6.462 1.00 0.00 H new ATOM 0 HD22 ASN A 18 10.325 24.483 -7.296 1.00 0.00 H new ATOM 267 N TYR A 19 5.907 21.040 -4.895 1.00 0.00 N ATOM 268 CA TYR A 19 4.441 21.031 -4.648 1.00 0.00 C ATOM 269 C TYR A 19 4.091 20.928 -3.164 1.00 0.00 C ATOM 270 O TYR A 19 2.937 20.830 -2.822 1.00 0.00 O ATOM 271 CB TYR A 19 3.865 19.839 -5.392 1.00 0.00 C ATOM 272 CG TYR A 19 4.415 19.845 -6.801 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.118 20.903 -7.656 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.226 18.803 -7.242 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.632 20.926 -8.957 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.746 18.818 -8.545 1.00 0.00 C ATOM 277 CZ TYR A 19 5.449 19.882 -9.402 1.00 0.00 C ATOM 278 OH TYR A 19 5.959 19.901 -10.685 1.00 0.00 O ATOM 0 H TYR A 19 6.319 20.121 -5.055 1.00 0.00 H new ATOM 0 HA TYR A 19 4.020 21.973 -4.999 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.130 18.911 -4.885 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.776 19.893 -5.409 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.488 21.710 -7.313 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.455 17.981 -6.580 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.398 21.749 -9.617 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.375 18.009 -8.886 1.00 0.00 H new ATOM 0 HH TYR A 19 6.507 19.102 -10.831 1.00 0.00 H new ATOM 288 N CYS A 20 5.032 20.944 -2.266 1.00 0.00 N ATOM 289 CA CYS A 20 4.630 20.856 -0.834 1.00 0.00 C ATOM 290 C CYS A 20 4.087 22.201 -0.366 1.00 0.00 C ATOM 291 O CYS A 20 4.732 22.925 0.367 1.00 0.00 O ATOM 292 CB CYS A 20 5.808 20.492 0.030 1.00 0.00 C ATOM 293 SG CYS A 20 6.524 18.948 -0.551 1.00 0.00 S ATOM 0 H CYS A 20 6.033 21.012 -2.450 1.00 0.00 H new ATOM 0 HA CYS A 20 3.864 20.086 -0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.554 21.286 -0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.493 20.391 1.069 1.00 0.00 H new ATOM 298 N ASN A 21 2.905 22.529 -0.778 1.00 0.00 N ATOM 299 CA ASN A 21 2.291 23.819 -0.362 1.00 0.00 C ATOM 300 C ASN A 21 3.261 24.968 -0.659 1.00 0.00 C ATOM 301 O ASN A 21 4.343 24.692 -1.150 1.00 0.00 O ATOM 302 CB ASN A 21 1.979 23.767 1.137 1.00 0.00 C ATOM 303 CG ASN A 21 1.550 25.151 1.631 1.00 0.00 C ATOM 304 OD1 ASN A 21 0.932 25.903 0.905 1.00 0.00 O ATOM 305 ND2 ASN A 21 1.853 25.519 2.846 1.00 0.00 N ATOM 306 OXT ASN A 21 2.904 26.104 -0.394 1.00 0.00 O ATOM 0 H ASN A 21 2.327 21.956 -1.392 1.00 0.00 H new ATOM 0 HA ASN A 21 1.367 23.985 -0.916 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.187 23.042 1.327 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.857 23.431 1.688 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.571 26.438 3.186 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.372 24.887 3.456 1.00 0.00 H new ATOM 314 N PHE B 22 16.017 9.317 -3.218 1.00 0.00 N ATOM 315 CA PHE B 22 14.562 9.113 -3.469 1.00 0.00 C ATOM 316 C PHE B 22 14.379 7.942 -4.442 1.00 0.00 C ATOM 317 O PHE B 22 14.979 6.897 -4.284 1.00 0.00 O ATOM 318 CB PHE B 22 13.968 10.402 -4.064 1.00 0.00 C ATOM 319 CG PHE B 22 12.480 10.476 -3.773 1.00 0.00 C ATOM 320 CD1 PHE B 22 12.038 10.653 -2.457 1.00 0.00 C ATOM 321 CD2 PHE B 22 11.546 10.365 -4.814 1.00 0.00 C ATOM 322 CE1 PHE B 22 10.668 10.717 -2.179 1.00 0.00 C ATOM 323 CE2 PHE B 22 10.173 10.430 -4.535 1.00 0.00 C ATOM 324 CZ PHE B 22 9.734 10.605 -3.216 1.00 0.00 C ATOM 0 HA PHE B 22 14.047 8.882 -2.536 1.00 0.00 H new ATOM 0 HB2 PHE B 22 14.472 11.272 -3.643 1.00 0.00 H new ATOM 0 HB3 PHE B 22 14.137 10.426 -5.141 1.00 0.00 H new ATOM 0 HD1 PHE B 22 12.756 10.740 -1.655 1.00 0.00 H new ATOM 0 HD2 PHE B 22 11.884 10.229 -5.831 1.00 0.00 H new ATOM 0 HE1 PHE B 22 10.330 10.853 -1.162 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.454 10.345 -5.337 1.00 0.00 H new ATOM 0 HZ PHE B 22 8.677 10.653 -3.000 1.00 0.00 H new ATOM 336 N VAL B 23 13.554 8.100 -5.443 1.00 0.00 N ATOM 337 CA VAL B 23 13.334 6.990 -6.418 1.00 0.00 C ATOM 338 C VAL B 23 13.047 7.567 -7.807 1.00 0.00 C ATOM 339 O VAL B 23 12.755 8.736 -7.961 1.00 0.00 O ATOM 340 CB VAL B 23 12.145 6.154 -5.957 1.00 0.00 C ATOM 341 CG1 VAL B 23 10.965 7.080 -5.704 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.774 5.127 -7.034 1.00 0.00 C ATOM 0 H VAL B 23 13.022 8.950 -5.628 1.00 0.00 H new ATOM 0 HA VAL B 23 14.227 6.367 -6.470 1.00 0.00 H new ATOM 0 HB VAL B 23 12.405 5.622 -5.042 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.107 6.494 -5.373 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.229 7.804 -4.933 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.712 7.607 -6.624 1.00 0.00 H new ATOM 0 HG21 VAL B 23 10.924 4.535 -6.695 1.00 0.00 H new ATOM 0 HG22 VAL B 23 11.511 5.646 -7.956 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.624 4.469 -7.218 1.00 0.00 H new ATOM 352 N ASN B 24 13.121 6.737 -8.814 1.00 0.00 N ATOM 353 CA ASN B 24 12.850 7.182 -10.214 1.00 0.00 C ATOM 354 C ASN B 24 11.720 6.320 -10.779 1.00 0.00 C ATOM 355 O ASN B 24 11.939 5.466 -11.616 1.00 0.00 O ATOM 356 CB ASN B 24 14.117 6.985 -11.054 1.00 0.00 C ATOM 357 CG ASN B 24 15.093 8.134 -10.792 1.00 0.00 C ATOM 358 OD1 ASN B 24 14.638 9.355 -10.715 1.00 0.00 O flip ATOM 359 ND2 ASN B 24 16.281 7.919 -10.657 1.00 0.00 N flip ATOM 0 H ASN B 24 13.363 5.750 -8.724 1.00 0.00 H new ATOM 0 HA ASN B 24 12.564 8.234 -10.235 1.00 0.00 H new ATOM 0 HB2 ASN B 24 14.586 6.033 -10.805 1.00 0.00 H new ATOM 0 HB3 ASN B 24 13.861 6.947 -12.113 1.00 0.00 H new ATOM 0 HD21 ASN B 24 16.637 6.965 -10.717 1.00 0.00 H new ATOM 0 HD22 ASN B 24 16.923 8.693 -10.483 1.00 0.00 H new ATOM 366 N GLN B 25 10.515 6.522 -10.302 1.00 0.00 N ATOM 367 CA GLN B 25 9.351 5.708 -10.774 1.00 0.00 C ATOM 368 C GLN B 25 8.285 6.619 -11.391 1.00 0.00 C ATOM 369 O GLN B 25 8.324 7.826 -11.265 1.00 0.00 O ATOM 370 CB GLN B 25 8.747 4.979 -9.554 1.00 0.00 C ATOM 371 CG GLN B 25 9.411 3.608 -9.374 1.00 0.00 C ATOM 372 CD GLN B 25 8.757 2.873 -8.202 1.00 0.00 C ATOM 373 OE1 GLN B 25 7.742 3.419 -7.590 1.00 0.00 O flip ATOM 374 NE2 GLN B 25 9.173 1.791 -7.840 1.00 0.00 N flip ATOM 0 H GLN B 25 10.286 7.224 -9.598 1.00 0.00 H new ATOM 0 HA GLN B 25 9.683 4.993 -11.527 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.888 5.580 -8.656 1.00 0.00 H new ATOM 0 HB3 GLN B 25 7.673 4.856 -9.690 1.00 0.00 H new ATOM 0 HG2 GLN B 25 9.310 3.021 -10.287 1.00 0.00 H new ATOM 0 HG3 GLN B 25 10.478 3.731 -9.190 1.00 0.00 H new ATOM 0 HE21 GLN B 25 9.966 1.364 -8.318 1.00 0.00 H new ATOM 0 HE22 GLN B 25 8.729 1.310 -7.058 1.00 0.00 H new ATOM 383 N HIS B 26 7.314 6.024 -12.031 1.00 0.00 N ATOM 384 CA HIS B 26 6.205 6.811 -12.639 1.00 0.00 C ATOM 385 C HIS B 26 5.107 6.934 -11.584 1.00 0.00 C ATOM 386 O HIS B 26 4.268 6.067 -11.443 1.00 0.00 O ATOM 387 CB HIS B 26 5.666 6.068 -13.872 1.00 0.00 C ATOM 388 CG HIS B 26 6.487 6.420 -15.084 1.00 0.00 C ATOM 389 ND1 HIS B 26 6.087 7.395 -15.987 1.00 0.00 N ATOM 390 CD2 HIS B 26 7.682 5.936 -15.557 1.00 0.00 C ATOM 391 CE1 HIS B 26 7.025 7.468 -16.949 1.00 0.00 C ATOM 392 NE2 HIS B 26 8.015 6.601 -16.731 1.00 0.00 N ATOM 0 H HIS B 26 7.242 5.015 -12.159 1.00 0.00 H new ATOM 0 HA HIS B 26 6.549 7.797 -12.953 1.00 0.00 H new ATOM 0 HB2 HIS B 26 5.697 4.992 -13.701 1.00 0.00 H new ATOM 0 HB3 HIS B 26 4.622 6.334 -14.040 1.00 0.00 H new ATOM 0 HD1 HIS B 26 5.236 7.955 -15.932 1.00 0.00 H new ATOM 0 HD2 HIS B 26 8.271 5.160 -15.090 1.00 0.00 H new ATOM 0 HE1 HIS B 26 6.982 8.143 -17.791 1.00 0.00 H new ATOM 400 N LEU B 27 5.128 7.986 -10.820 1.00 0.00 N ATOM 401 CA LEU B 27 4.111 8.148 -9.746 1.00 0.00 C ATOM 402 C LEU B 27 2.828 8.756 -10.306 1.00 0.00 C ATOM 403 O LEU B 27 2.861 9.677 -11.093 1.00 0.00 O ATOM 404 CB LEU B 27 4.646 9.075 -8.656 1.00 0.00 C ATOM 405 CG LEU B 27 6.091 8.718 -8.277 1.00 0.00 C ATOM 406 CD1 LEU B 27 6.692 9.861 -7.457 1.00 0.00 C ATOM 407 CD2 LEU B 27 6.098 7.443 -7.432 1.00 0.00 C ATOM 0 H LEU B 27 5.807 8.744 -10.892 1.00 0.00 H new ATOM 0 HA LEU B 27 3.899 7.162 -9.333 1.00 0.00 H new ATOM 0 HB2 LEU B 27 4.603 10.108 -9.001 1.00 0.00 H new ATOM 0 HB3 LEU B 27 4.009 9.007 -7.774 1.00 0.00 H new ATOM 0 HG LEU B 27 6.676 8.561 -9.183 1.00 0.00 H new ATOM 0 HD11 LEU B 27 7.718 9.613 -7.185 1.00 0.00 H new ATOM 0 HD12 LEU B 27 6.684 10.776 -8.049 1.00 0.00 H new ATOM 0 HD13 LEU B 27 6.102 10.009 -6.552 1.00 0.00 H new ATOM 0 HD21 LEU B 27 7.124 7.190 -7.163 1.00 0.00 H new ATOM 0 HD22 LEU B 27 5.515 7.604 -6.525 1.00 0.00 H new ATOM 0 HD23 LEU B 27 5.661 6.625 -8.004 1.00 0.00 H new ATOM 419 N CYS B 28 1.692 8.265 -9.879 1.00 0.00 N ATOM 420 CA CYS B 28 0.399 8.830 -10.368 1.00 0.00 C ATOM 421 C CYS B 28 -0.598 8.907 -9.215 1.00 0.00 C ATOM 422 O CYS B 28 -0.903 7.924 -8.571 1.00 0.00 O ATOM 423 CB CYS B 28 -0.163 7.932 -11.471 1.00 0.00 C ATOM 424 SG CYS B 28 1.092 7.706 -12.756 1.00 0.00 S ATOM 0 H CYS B 28 1.605 7.497 -9.213 1.00 0.00 H new ATOM 0 HA CYS B 28 0.569 9.831 -10.764 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -0.454 6.967 -11.057 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -1.061 8.379 -11.898 1.00 0.00 H new ATOM 429 N GLY B 29 -1.115 10.082 -8.972 1.00 0.00 N ATOM 430 CA GLY B 29 -2.112 10.278 -7.881 1.00 0.00 C ATOM 431 C GLY B 29 -1.764 9.436 -6.650 1.00 0.00 C ATOM 432 O GLY B 29 -0.832 9.722 -5.937 1.00 0.00 O ATOM 0 H GLY B 29 -0.884 10.928 -9.493 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -2.149 11.332 -7.605 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -3.105 10.008 -8.240 1.00 0.00 H new ATOM 436 N SER B 30 -2.531 8.412 -6.390 1.00 0.00 N ATOM 437 CA SER B 30 -2.282 7.553 -5.191 1.00 0.00 C ATOM 438 C SER B 30 -0.782 7.336 -4.960 1.00 0.00 C ATOM 439 O SER B 30 -0.266 7.618 -3.897 1.00 0.00 O ATOM 440 CB SER B 30 -2.963 6.198 -5.389 1.00 0.00 C ATOM 441 OG SER B 30 -2.436 5.267 -4.452 1.00 0.00 O ATOM 0 H SER B 30 -3.328 8.129 -6.961 1.00 0.00 H new ATOM 0 HA SER B 30 -2.692 8.060 -4.318 1.00 0.00 H new ATOM 0 HB2 SER B 30 -4.040 6.296 -5.255 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.799 5.841 -6.406 1.00 0.00 H new ATOM 0 HG SER B 30 -2.871 4.398 -4.575 1.00 0.00 H new ATOM 447 N ASP B 31 -0.079 6.828 -5.931 1.00 0.00 N ATOM 448 CA ASP B 31 1.380 6.586 -5.741 1.00 0.00 C ATOM 449 C ASP B 31 2.127 7.920 -5.665 1.00 0.00 C ATOM 450 O ASP B 31 3.166 8.018 -5.053 1.00 0.00 O ATOM 451 CB ASP B 31 1.915 5.754 -6.912 1.00 0.00 C ATOM 452 CG ASP B 31 0.852 4.742 -7.344 1.00 0.00 C ATOM 453 OD1 ASP B 31 0.815 3.668 -6.766 1.00 0.00 O ATOM 454 OD2 ASP B 31 0.094 5.058 -8.246 1.00 0.00 O ATOM 0 H ASP B 31 -0.448 6.570 -6.846 1.00 0.00 H new ATOM 0 HA ASP B 31 1.537 6.043 -4.809 1.00 0.00 H new ATOM 0 HB2 ASP B 31 2.174 6.405 -7.747 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.828 5.236 -6.617 1.00 0.00 H new ATOM 459 N LEU B 32 1.605 8.938 -6.283 1.00 0.00 N ATOM 460 CA LEU B 32 2.273 10.275 -6.252 1.00 0.00 C ATOM 461 C LEU B 32 1.871 11.006 -4.986 1.00 0.00 C ATOM 462 O LEU B 32 2.692 11.318 -4.153 1.00 0.00 O ATOM 463 CB LEU B 32 1.830 11.041 -7.495 1.00 0.00 C ATOM 464 CG LEU B 32 2.199 12.527 -7.421 1.00 0.00 C ATOM 465 CD1 LEU B 32 3.722 12.696 -7.178 1.00 0.00 C ATOM 466 CD2 LEU B 32 1.771 13.180 -8.754 1.00 0.00 C ATOM 0 H LEU B 32 0.735 8.906 -6.815 1.00 0.00 H new ATOM 0 HA LEU B 32 3.359 10.178 -6.252 1.00 0.00 H new ATOM 0 HB2 LEU B 32 2.292 10.597 -8.377 1.00 0.00 H new ATOM 0 HB3 LEU B 32 0.751 10.942 -7.616 1.00 0.00 H new ATOM 0 HG LEU B 32 1.687 13.010 -6.589 1.00 0.00 H new ATOM 0 HD11 LEU B 32 3.967 13.757 -7.128 1.00 0.00 H new ATOM 0 HD12 LEU B 32 3.996 12.216 -6.239 1.00 0.00 H new ATOM 0 HD13 LEU B 32 4.274 12.234 -7.996 1.00 0.00 H new ATOM 0 HD21 LEU B 32 2.020 14.241 -8.736 1.00 0.00 H new ATOM 0 HD22 LEU B 32 2.295 12.699 -9.580 1.00 0.00 H new ATOM 0 HD23 LEU B 32 0.696 13.062 -8.888 1.00 0.00 H new ATOM 478 N VAL B 33 0.611 11.269 -4.833 1.00 0.00 N ATOM 479 CA VAL B 33 0.118 11.958 -3.614 1.00 0.00 C ATOM 480 C VAL B 33 0.846 11.398 -2.398 1.00 0.00 C ATOM 481 O VAL B 33 1.501 12.107 -1.661 1.00 0.00 O ATOM 482 CB VAL B 33 -1.376 11.670 -3.461 1.00 0.00 C ATOM 483 CG1 VAL B 33 -1.850 12.098 -2.065 1.00 0.00 C ATOM 484 CG2 VAL B 33 -2.143 12.426 -4.540 1.00 0.00 C ATOM 0 H VAL B 33 -0.112 11.032 -5.512 1.00 0.00 H new ATOM 0 HA VAL B 33 0.294 13.031 -3.695 1.00 0.00 H new ATOM 0 HB VAL B 33 -1.559 10.601 -3.574 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.915 11.890 -1.963 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.297 11.543 -1.307 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -1.674 13.166 -1.933 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -3.209 12.225 -4.437 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -1.963 13.496 -4.432 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -1.806 12.098 -5.523 1.00 0.00 H new ATOM 494 N GLU B 34 0.744 10.116 -2.202 1.00 0.00 N ATOM 495 CA GLU B 34 1.445 9.498 -1.049 1.00 0.00 C ATOM 496 C GLU B 34 2.920 9.895 -1.141 1.00 0.00 C ATOM 497 O GLU B 34 3.566 10.175 -0.151 1.00 0.00 O ATOM 498 CB GLU B 34 1.269 7.969 -1.072 1.00 0.00 C ATOM 499 CG GLU B 34 2.146 7.342 -2.150 1.00 0.00 C ATOM 500 CD GLU B 34 1.841 5.846 -2.246 1.00 0.00 C ATOM 501 OE1 GLU B 34 0.784 5.447 -1.787 1.00 0.00 O ATOM 502 OE2 GLU B 34 2.670 5.126 -2.776 1.00 0.00 O ATOM 0 H GLU B 34 0.209 9.474 -2.786 1.00 0.00 H new ATOM 0 HA GLU B 34 1.027 9.850 -0.106 1.00 0.00 H new ATOM 0 HB2 GLU B 34 1.528 7.553 -0.098 1.00 0.00 H new ATOM 0 HB3 GLU B 34 0.224 7.721 -1.257 1.00 0.00 H new ATOM 0 HG2 GLU B 34 1.962 7.824 -3.110 1.00 0.00 H new ATOM 0 HG3 GLU B 34 3.199 7.495 -1.913 1.00 0.00 H new ATOM 509 N ALA B 35 3.441 9.965 -2.341 1.00 0.00 N ATOM 510 CA ALA B 35 4.854 10.393 -2.512 1.00 0.00 C ATOM 511 C ALA B 35 4.966 11.808 -1.965 1.00 0.00 C ATOM 512 O ALA B 35 5.947 12.170 -1.364 1.00 0.00 O ATOM 513 CB ALA B 35 5.253 10.370 -4.003 1.00 0.00 C ATOM 0 H ALA B 35 2.946 9.744 -3.205 1.00 0.00 H new ATOM 0 HA ALA B 35 5.522 9.715 -1.981 1.00 0.00 H new ATOM 0 HB1 ALA B 35 6.291 10.687 -4.107 1.00 0.00 H new ATOM 0 HB2 ALA B 35 5.141 9.359 -4.394 1.00 0.00 H new ATOM 0 HB3 ALA B 35 4.609 11.049 -4.562 1.00 0.00 H new ATOM 519 N LEU B 36 3.960 12.620 -2.144 1.00 0.00 N ATOM 520 CA LEU B 36 4.052 13.990 -1.601 1.00 0.00 C ATOM 521 C LEU B 36 3.856 13.930 -0.091 1.00 0.00 C ATOM 522 O LEU B 36 4.705 14.349 0.667 1.00 0.00 O ATOM 523 CB LEU B 36 2.989 14.860 -2.231 1.00 0.00 C ATOM 524 CG LEU B 36 3.363 15.142 -3.697 1.00 0.00 C ATOM 525 CD1 LEU B 36 2.114 15.653 -4.439 1.00 0.00 C ATOM 526 CD2 LEU B 36 4.525 16.178 -3.770 1.00 0.00 C ATOM 0 H LEU B 36 3.095 12.393 -2.635 1.00 0.00 H new ATOM 0 HA LEU B 36 5.029 14.418 -1.826 1.00 0.00 H new ATOM 0 HB2 LEU B 36 2.020 14.364 -2.180 1.00 0.00 H new ATOM 0 HB3 LEU B 36 2.897 15.796 -1.681 1.00 0.00 H new ATOM 0 HG LEU B 36 3.710 14.226 -4.175 1.00 0.00 H new ATOM 0 HD11 LEU B 36 2.367 15.856 -5.480 1.00 0.00 H new ATOM 0 HD12 LEU B 36 1.331 14.896 -4.397 1.00 0.00 H new ATOM 0 HD13 LEU B 36 1.759 16.569 -3.966 1.00 0.00 H new ATOM 0 HD21 LEU B 36 4.779 16.367 -4.813 1.00 0.00 H new ATOM 0 HD22 LEU B 36 4.212 17.109 -3.298 1.00 0.00 H new ATOM 0 HD23 LEU B 36 5.398 15.783 -3.250 1.00 0.00 H new ATOM 538 N TYR B 37 2.754 13.382 0.356 1.00 0.00 N ATOM 539 CA TYR B 37 2.523 13.261 1.823 1.00 0.00 C ATOM 540 C TYR B 37 3.796 12.711 2.464 1.00 0.00 C ATOM 541 O TYR B 37 4.134 13.015 3.588 1.00 0.00 O ATOM 542 CB TYR B 37 1.373 12.295 2.076 1.00 0.00 C ATOM 543 CG TYR B 37 1.143 12.208 3.556 1.00 0.00 C ATOM 544 CD1 TYR B 37 1.929 11.356 4.335 1.00 0.00 C ATOM 545 CD2 TYR B 37 0.155 12.992 4.150 1.00 0.00 C ATOM 546 CE1 TYR B 37 1.723 11.283 5.716 1.00 0.00 C ATOM 547 CE2 TYR B 37 -0.054 12.924 5.530 1.00 0.00 C ATOM 548 CZ TYR B 37 0.730 12.069 6.316 1.00 0.00 C ATOM 549 OH TYR B 37 0.525 12.001 7.678 1.00 0.00 O ATOM 0 H TYR B 37 2.007 13.014 -0.233 1.00 0.00 H new ATOM 0 HA TYR B 37 2.275 14.234 2.248 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.470 12.640 1.572 1.00 0.00 H new ATOM 0 HB3 TYR B 37 1.608 11.311 1.670 1.00 0.00 H new ATOM 0 HD1 TYR B 37 2.696 10.754 3.871 1.00 0.00 H new ATOM 0 HD2 TYR B 37 -0.448 13.651 3.544 1.00 0.00 H new ATOM 0 HE1 TYR B 37 2.328 10.622 6.319 1.00 0.00 H new ATOM 0 HE2 TYR B 37 -0.820 13.530 5.991 1.00 0.00 H new ATOM 0 HH TYR B 37 -0.200 12.611 7.931 1.00 0.00 H new ATOM 559 N LEU B 38 4.509 11.917 1.725 1.00 0.00 N ATOM 560 CA LEU B 38 5.776 11.344 2.222 1.00 0.00 C ATOM 561 C LEU B 38 6.841 12.440 2.179 1.00 0.00 C ATOM 562 O LEU B 38 7.567 12.666 3.127 1.00 0.00 O ATOM 563 CB LEU B 38 6.155 10.192 1.284 1.00 0.00 C ATOM 564 CG LEU B 38 7.463 9.514 1.743 1.00 0.00 C ATOM 565 CD1 LEU B 38 7.467 8.048 1.288 1.00 0.00 C ATOM 566 CD2 LEU B 38 8.693 10.228 1.145 1.00 0.00 C ATOM 0 H LEU B 38 4.258 11.637 0.777 1.00 0.00 H new ATOM 0 HA LEU B 38 5.686 10.974 3.243 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.350 9.458 1.260 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.273 10.569 0.268 1.00 0.00 H new ATOM 0 HG LEU B 38 7.516 9.573 2.830 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.391 7.569 1.612 1.00 0.00 H new ATOM 0 HD12 LEU B 38 6.615 7.528 1.727 1.00 0.00 H new ATOM 0 HD13 LEU B 38 7.398 8.004 0.201 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.602 9.731 1.483 1.00 0.00 H new ATOM 0 HD22 LEU B 38 8.642 10.190 0.057 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.705 11.268 1.472 1.00 0.00 H new ATOM 578 N VAL B 39 6.924 13.120 1.072 1.00 0.00 N ATOM 579 CA VAL B 39 7.921 14.217 0.912 1.00 0.00 C ATOM 580 C VAL B 39 7.476 15.447 1.718 1.00 0.00 C ATOM 581 O VAL B 39 8.176 15.929 2.586 1.00 0.00 O ATOM 582 CB VAL B 39 7.990 14.581 -0.585 1.00 0.00 C ATOM 583 CG1 VAL B 39 8.683 15.925 -0.791 1.00 0.00 C ATOM 584 CG2 VAL B 39 8.751 13.496 -1.347 1.00 0.00 C ATOM 0 H VAL B 39 6.333 12.960 0.256 1.00 0.00 H new ATOM 0 HA VAL B 39 8.898 13.895 1.274 1.00 0.00 H new ATOM 0 HB VAL B 39 6.971 14.654 -0.964 1.00 0.00 H new ATOM 0 HG11 VAL B 39 8.718 16.157 -1.855 1.00 0.00 H new ATOM 0 HG12 VAL B 39 8.129 16.704 -0.268 1.00 0.00 H new ATOM 0 HG13 VAL B 39 9.698 15.875 -0.397 1.00 0.00 H new ATOM 0 HG21 VAL B 39 8.797 13.758 -2.404 1.00 0.00 H new ATOM 0 HG22 VAL B 39 9.763 13.414 -0.949 1.00 0.00 H new ATOM 0 HG23 VAL B 39 8.237 12.542 -1.232 1.00 0.00 H new ATOM 594 N CYS B 40 6.332 15.973 1.392 1.00 0.00 N ATOM 595 CA CYS B 40 5.819 17.197 2.070 1.00 0.00 C ATOM 596 C CYS B 40 5.424 16.927 3.525 1.00 0.00 C ATOM 597 O CYS B 40 5.778 17.669 4.418 1.00 0.00 O ATOM 598 CB CYS B 40 4.583 17.632 1.304 1.00 0.00 C ATOM 599 SG CYS B 40 4.988 17.652 -0.455 1.00 0.00 S ATOM 0 H CYS B 40 5.717 15.600 0.669 1.00 0.00 H new ATOM 0 HA CYS B 40 6.599 17.959 2.080 1.00 0.00 H new ATOM 0 HB2 CYS B 40 3.756 16.948 1.496 1.00 0.00 H new ATOM 0 HB3 CYS B 40 4.261 18.621 1.631 1.00 0.00 H new ATOM 604 N GLY B 41 4.691 15.882 3.772 1.00 0.00 N ATOM 605 CA GLY B 41 4.274 15.585 5.171 1.00 0.00 C ATOM 606 C GLY B 41 3.342 16.679 5.698 1.00 0.00 C ATOM 607 O GLY B 41 2.257 16.885 5.191 1.00 0.00 O ATOM 0 H GLY B 41 4.362 15.220 3.069 1.00 0.00 H new ATOM 0 HA2 GLY B 41 3.769 14.620 5.209 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.154 15.510 5.810 1.00 0.00 H new ATOM 611 N GLU B 42 3.748 17.362 6.733 1.00 0.00 N ATOM 612 CA GLU B 42 2.882 18.424 7.326 1.00 0.00 C ATOM 613 C GLU B 42 2.650 19.563 6.334 1.00 0.00 C ATOM 614 O GLU B 42 1.555 20.077 6.220 1.00 0.00 O ATOM 615 CB GLU B 42 3.571 18.987 8.576 1.00 0.00 C ATOM 616 CG GLU B 42 2.662 20.012 9.277 1.00 0.00 C ATOM 617 CD GLU B 42 1.597 19.281 10.099 1.00 0.00 C ATOM 618 OE1 GLU B 42 0.713 18.693 9.499 1.00 0.00 O ATOM 619 OE2 GLU B 42 1.685 19.322 11.316 1.00 0.00 O ATOM 0 H GLU B 42 4.647 17.230 7.197 1.00 0.00 H new ATOM 0 HA GLU B 42 1.918 17.983 7.581 1.00 0.00 H new ATOM 0 HB2 GLU B 42 3.811 18.175 9.263 1.00 0.00 H new ATOM 0 HB3 GLU B 42 4.514 19.458 8.298 1.00 0.00 H new ATOM 0 HG2 GLU B 42 3.256 20.656 9.925 1.00 0.00 H new ATOM 0 HG3 GLU B 42 2.186 20.656 8.537 1.00 0.00 H new ATOM 626 N ARG B 43 3.664 19.999 5.652 1.00 0.00 N ATOM 627 CA ARG B 43 3.473 21.140 4.721 1.00 0.00 C ATOM 628 C ARG B 43 2.259 20.903 3.819 1.00 0.00 C ATOM 629 O ARG B 43 1.792 21.809 3.164 1.00 0.00 O ATOM 630 CB ARG B 43 4.721 21.336 3.848 1.00 0.00 C ATOM 631 CG ARG B 43 5.978 21.026 4.649 1.00 0.00 C ATOM 632 CD ARG B 43 7.227 21.467 3.856 1.00 0.00 C ATOM 633 NE ARG B 43 7.941 20.251 3.374 1.00 0.00 N ATOM 634 CZ ARG B 43 8.925 20.362 2.524 1.00 0.00 C ATOM 635 NH1 ARG B 43 9.308 21.542 2.119 1.00 0.00 N ATOM 636 NH2 ARG B 43 9.527 19.292 2.081 1.00 0.00 N ATOM 0 H ARG B 43 4.610 19.620 5.696 1.00 0.00 H new ATOM 0 HA ARG B 43 3.306 22.036 5.319 1.00 0.00 H new ATOM 0 HB2 ARG B 43 4.668 20.686 2.975 1.00 0.00 H new ATOM 0 HB3 ARG B 43 4.759 22.361 3.480 1.00 0.00 H new ATOM 0 HG2 ARG B 43 5.945 21.542 5.609 1.00 0.00 H new ATOM 0 HG3 ARG B 43 6.030 19.958 4.862 1.00 0.00 H new ATOM 0 HD2 ARG B 43 6.937 22.094 3.013 1.00 0.00 H new ATOM 0 HD3 ARG B 43 7.884 22.065 4.487 1.00 0.00 H new ATOM 0 HE ARG B 43 7.660 19.330 3.709 1.00 0.00 H new ATOM 0 HH11 ARG B 43 8.838 22.378 2.467 1.00 0.00 H new ATOM 0 HH12 ARG B 43 10.077 21.628 1.455 1.00 0.00 H new ATOM 0 HH21 ARG B 43 9.228 18.370 2.399 1.00 0.00 H new ATOM 0 HH22 ARG B 43 10.296 19.378 1.417 1.00 0.00 H new ATOM 650 N GLY B 44 1.752 19.702 3.749 1.00 0.00 N ATOM 651 CA GLY B 44 0.589 19.467 2.844 1.00 0.00 C ATOM 652 C GLY B 44 1.104 19.568 1.411 1.00 0.00 C ATOM 653 O GLY B 44 2.291 19.676 1.197 1.00 0.00 O ATOM 0 H GLY B 44 2.083 18.888 4.267 1.00 0.00 H new ATOM 0 HA2 GLY B 44 0.151 18.486 3.027 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -0.194 20.204 3.024 1.00 0.00 H new ATOM 657 N PHE B 45 0.262 19.535 0.416 1.00 0.00 N ATOM 658 CA PHE B 45 0.813 19.626 -0.965 1.00 0.00 C ATOM 659 C PHE B 45 -0.305 19.840 -2.006 1.00 0.00 C ATOM 660 O PHE B 45 -1.476 19.719 -1.689 1.00 0.00 O ATOM 661 CB PHE B 45 1.538 18.322 -1.266 1.00 0.00 C ATOM 662 CG PHE B 45 0.667 17.158 -0.873 1.00 0.00 C ATOM 663 CD1 PHE B 45 -0.280 16.662 -1.765 1.00 0.00 C ATOM 664 CD2 PHE B 45 0.820 16.573 0.385 1.00 0.00 C ATOM 665 CE1 PHE B 45 -1.080 15.571 -1.400 1.00 0.00 C ATOM 666 CE2 PHE B 45 0.025 15.488 0.756 1.00 0.00 C ATOM 667 CZ PHE B 45 -0.923 14.984 -0.135 1.00 0.00 C ATOM 0 H PHE B 45 -0.752 19.452 0.492 1.00 0.00 H new ATOM 0 HA PHE B 45 1.490 20.479 -1.025 1.00 0.00 H new ATOM 0 HB2 PHE B 45 1.781 18.266 -2.327 1.00 0.00 H new ATOM 0 HB3 PHE B 45 2.481 18.284 -0.721 1.00 0.00 H new ATOM 0 HD1 PHE B 45 -0.398 17.118 -2.737 1.00 0.00 H new ATOM 0 HD2 PHE B 45 1.556 16.961 1.073 1.00 0.00 H new ATOM 0 HE1 PHE B 45 -1.815 15.183 -2.090 1.00 0.00 H new ATOM 0 HE2 PHE B 45 0.143 15.039 1.731 1.00 0.00 H new ATOM 0 HZ PHE B 45 -1.536 14.142 0.149 1.00 0.00 H new