USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 331 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=-0.00214 X(o=-0.0021,f=0) USER MOD Single : A 8 THR OG1 : rot -24:sc= 0.285 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0168 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.857 K(o=0.86,f=-4.3!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.311 K(o=0.31,f=-0.34) USER MOD Single : B 1 PHE N :NH3+ 144:sc= 0.673 (180deg=0.0497) USER MOD Single : B 3 ASN : amide:sc= -0.0372 X(o=-0.037,f=0) USER MOD Single : B 4 GLN : amide:sc= -0.43 K(o=-0.43,f=-1.1) USER MOD Single : B 5 HIS : no HE2:sc= 0.491 K(o=0.49,f=-1.6!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.114 X(o=-0.11,f=-0.11) USER MOD Single : B 16 TYR OH : rot 180:sc= -0.0215 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.343 2.063 -0.372 1.00 25.00 N ATOM 2 CA GLY A 1 3.000 1.147 -1.436 1.00 25.00 C ATOM 3 C GLY A 1 2.271 0.969 -2.806 1.00 25.00 C ATOM 4 O GLY A 1 1.256 1.551 -3.066 1.00 25.00 O ATOM 0 H1 GLY A 1 2.937 2.085 0.481 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.249 3.026 -0.753 1.00 25.00 H new ATOM 0 H3 GLY A 1 1.402 1.693 -0.129 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.999 1.534 -1.638 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.124 0.159 -0.994 1.00 25.00 H new ATOM 9 N ILE A 2 2.836 0.094 -3.637 1.00 25.00 N ATOM 10 CA ILE A 2 2.351 -0.253 -4.985 1.00 25.00 C ATOM 11 C ILE A 2 0.876 -0.691 -4.973 1.00 25.00 C ATOM 12 O ILE A 2 0.018 -0.124 -5.620 1.00 25.00 O ATOM 13 CB ILE A 2 3.205 -1.411 -5.678 1.00 25.00 C ATOM 14 CG1 ILE A 2 4.723 -1.128 -5.592 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.755 -1.629 -7.194 1.00 25.00 C ATOM 16 CD1 ILE A 2 5.582 -2.295 -6.157 1.00 25.00 C ATOM 0 H ILE A 2 3.681 -0.418 -3.384 1.00 25.00 H new ATOM 0 HA ILE A 2 2.463 0.664 -5.563 1.00 25.00 H new ATOM 0 HB ILE A 2 3.008 -2.332 -5.129 1.00 25.00 H new ATOM 0 HG12 ILE A 2 4.950 -0.215 -6.142 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.997 -0.950 -4.552 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.353 -2.423 -7.641 1.00 25.00 H new ATOM 0 HG22 ILE A 2 1.702 -1.908 -7.224 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.902 -0.705 -7.754 1.00 25.00 H new ATOM 0 HD11 ILE A 2 6.639 -2.043 -6.072 1.00 25.00 H new ATOM 0 HD12 ILE A 2 5.379 -3.204 -5.591 1.00 25.00 H new ATOM 0 HD13 ILE A 2 5.331 -2.457 -7.205 1.00 25.00 H new ATOM 28 N VAL A 3 0.530 -1.723 -4.201 1.00 25.00 N ATOM 29 CA VAL A 3 -0.872 -2.201 -4.193 1.00 25.00 C ATOM 30 C VAL A 3 -1.801 -1.128 -3.638 1.00 25.00 C ATOM 31 O VAL A 3 -2.789 -0.815 -4.271 1.00 25.00 O ATOM 32 CB VAL A 3 -0.991 -3.557 -3.424 1.00 25.00 C ATOM 33 CG1 VAL A 3 -2.496 -4.070 -3.508 1.00 25.00 C ATOM 34 CG2 VAL A 3 -0.078 -4.611 -4.057 1.00 25.00 C ATOM 0 H VAL A 3 1.168 -2.234 -3.591 1.00 25.00 H new ATOM 0 HA VAL A 3 -1.186 -2.393 -5.219 1.00 25.00 H new ATOM 0 HB VAL A 3 -0.695 -3.402 -2.386 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -2.588 -5.016 -2.974 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -3.158 -3.332 -3.055 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -2.773 -4.214 -4.552 1.00 25.00 H new ATOM 0 HG21 VAL A 3 -0.172 -5.549 -3.510 1.00 25.00 H new ATOM 0 HG22 VAL A 3 -0.367 -4.766 -5.096 1.00 25.00 H new ATOM 0 HG23 VAL A 3 0.956 -4.269 -4.015 1.00 25.00 H new ATOM 44 N GLU A 4 -1.454 -0.525 -2.520 1.00 25.00 N ATOM 45 CA GLU A 4 -2.298 0.506 -1.891 1.00 25.00 C ATOM 46 C GLU A 4 -2.533 1.740 -2.826 1.00 25.00 C ATOM 47 O GLU A 4 -3.656 2.226 -2.894 1.00 25.00 O ATOM 48 CB GLU A 4 -1.596 0.881 -0.571 1.00 25.00 C ATOM 49 CG GLU A 4 -2.534 1.546 0.441 1.00 25.00 C ATOM 50 CD GLU A 4 -3.619 0.648 0.906 1.00 25.00 C ATOM 51 OE1 GLU A 4 -3.434 -0.379 1.510 1.00 25.00 O ATOM 52 OE2 GLU A 4 -4.782 1.091 0.661 1.00 25.00 O ATOM 0 H GLU A 4 -0.590 -0.723 -2.015 1.00 25.00 H new ATOM 0 HA GLU A 4 -3.302 0.127 -1.699 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -1.169 -0.018 -0.126 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.767 1.555 -0.786 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.953 1.880 1.301 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -2.975 2.435 -0.011 1.00 25.00 H new ATOM 60 N GLN A 5 -1.519 2.181 -3.544 1.00 25.00 N ATOM 61 CA GLN A 5 -1.670 3.334 -4.440 1.00 25.00 C ATOM 62 C GLN A 5 -2.520 2.999 -5.690 1.00 25.00 C ATOM 63 O GLN A 5 -3.295 3.815 -6.180 1.00 25.00 O ATOM 64 CB GLN A 5 -0.297 3.771 -4.936 1.00 25.00 C ATOM 65 CG GLN A 5 -0.214 5.001 -5.810 1.00 25.00 C ATOM 66 CD GLN A 5 -0.592 6.259 -5.043 1.00 25.00 C ATOM 67 OE1 GLN A 5 0.066 6.676 -4.104 1.00 25.00 O ATOM 68 NE2 GLN A 5 -1.647 6.909 -5.501 1.00 25.00 N ATOM 0 H GLN A 5 -0.586 1.770 -3.532 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.168 4.117 -3.868 1.00 25.00 H new ATOM 0 HB2 GLN A 5 0.335 3.939 -4.064 1.00 25.00 H new ATOM 0 HB3 GLN A 5 0.138 2.939 -5.489 1.00 25.00 H new ATOM 0 HG2 GLN A 5 0.798 5.103 -6.201 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -0.876 4.884 -6.668 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.176 6.533 -6.288 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -1.933 7.787 -5.068 1.00 25.00 H new ATOM 77 N CYS A 6 -2.318 1.810 -6.220 1.00 25.00 N ATOM 78 CA CYS A 6 -2.918 1.396 -7.491 1.00 25.00 C ATOM 79 C CYS A 6 -4.382 0.935 -7.332 1.00 25.00 C ATOM 80 O CYS A 6 -5.257 1.382 -8.059 1.00 25.00 O ATOM 81 CB CYS A 6 -2.021 0.269 -8.006 1.00 25.00 C ATOM 82 SG CYS A 6 -2.386 -0.374 -9.665 1.00 25.00 S ATOM 0 H CYS A 6 -1.733 1.095 -5.787 1.00 25.00 H new ATOM 0 HA CYS A 6 -2.970 2.229 -8.192 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -0.991 0.624 -7.998 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.078 -0.560 -7.300 1.00 25.00 H new ATOM 87 N CYS A 7 -4.624 0.006 -6.419 1.00 25.00 N ATOM 88 CA CYS A 7 -5.925 -0.633 -6.274 1.00 25.00 C ATOM 89 C CYS A 7 -6.993 0.284 -5.664 1.00 25.00 C ATOM 90 O CYS A 7 -8.165 -0.019 -5.700 1.00 25.00 O ATOM 91 CB CYS A 7 -5.760 -1.894 -5.393 1.00 25.00 C ATOM 92 SG CYS A 7 -7.168 -3.052 -5.393 1.00 25.00 S ATOM 0 H CYS A 7 -3.923 -0.327 -5.757 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.275 -0.888 -7.274 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.872 -2.432 -5.724 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.576 -1.576 -4.367 1.00 25.00 H new ATOM 97 N THR A 8 -6.590 1.379 -4.985 1.00 25.00 N ATOM 98 CA THR A 8 -7.566 2.195 -4.288 1.00 25.00 C ATOM 99 C THR A 8 -8.412 3.055 -5.224 1.00 25.00 C ATOM 100 O THR A 8 -9.452 3.586 -4.790 1.00 25.00 O ATOM 101 CB THR A 8 -6.887 3.121 -3.273 1.00 25.00 C ATOM 102 OG1 THR A 8 -7.864 3.769 -2.433 1.00 25.00 O ATOM 103 CG2 THR A 8 -6.073 4.222 -3.955 1.00 25.00 C ATOM 0 H THR A 8 -5.624 1.699 -4.914 1.00 25.00 H new ATOM 0 HA THR A 8 -8.223 1.487 -3.783 1.00 25.00 H new ATOM 0 HB THR A 8 -6.226 2.486 -2.682 1.00 25.00 H new ATOM 0 HG1 THR A 8 -8.727 3.798 -2.897 1.00 25.00 H new ATOM 0 HG21 THR A 8 -5.610 4.854 -3.198 1.00 25.00 H new ATOM 0 HG22 THR A 8 -5.298 3.771 -4.575 1.00 25.00 H new ATOM 0 HG23 THR A 8 -6.730 4.827 -4.580 1.00 25.00 H new ATOM 111 N SER A 9 -8.029 3.119 -6.494 1.00 25.00 N ATOM 112 CA SER A 9 -8.756 3.900 -7.473 1.00 25.00 C ATOM 113 C SER A 9 -8.572 3.201 -8.779 1.00 25.00 C ATOM 114 O SER A 9 -7.989 2.105 -8.776 1.00 25.00 O ATOM 115 CB SER A 9 -8.199 5.322 -7.550 1.00 25.00 C ATOM 116 OG SER A 9 -9.088 6.193 -8.250 1.00 25.00 O ATOM 0 H SER A 9 -7.213 2.634 -6.866 1.00 25.00 H new ATOM 0 HA SER A 9 -9.810 3.983 -7.208 1.00 25.00 H new ATOM 0 HB2 SER A 9 -8.031 5.704 -6.543 1.00 25.00 H new ATOM 0 HB3 SER A 9 -7.231 5.309 -8.051 1.00 25.00 H new ATOM 0 HG SER A 9 -8.705 7.095 -8.281 1.00 25.00 H new ATOM 122 N ILE A 10 -8.947 3.820 -9.872 1.00 25.00 N ATOM 123 CA ILE A 10 -8.554 3.365 -11.202 1.00 25.00 C ATOM 124 C ILE A 10 -7.042 3.664 -11.300 1.00 25.00 C ATOM 125 O ILE A 10 -6.604 4.756 -11.020 1.00 25.00 O ATOM 126 CB ILE A 10 -9.340 4.125 -12.349 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.872 3.856 -12.272 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.854 3.684 -13.744 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.342 2.367 -12.346 1.00 25.00 C ATOM 0 H ILE A 10 -9.533 4.655 -9.875 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.783 2.308 -11.335 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.145 5.187 -12.200 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -11.243 4.281 -11.339 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.352 4.402 -13.084 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.411 4.222 -14.510 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.791 3.905 -13.846 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.015 2.613 -13.863 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.429 2.325 -12.281 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -11.018 1.930 -13.290 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.907 1.807 -11.518 1.00 25.00 H new ATOM 141 N CYS A 11 -6.274 2.642 -11.706 1.00 25.00 N ATOM 142 CA CYS A 11 -4.805 2.683 -11.747 1.00 25.00 C ATOM 143 C CYS A 11 -4.348 2.900 -13.195 1.00 25.00 C ATOM 144 O CYS A 11 -4.914 2.267 -14.087 1.00 25.00 O ATOM 145 CB CYS A 11 -4.303 1.347 -11.240 1.00 25.00 C ATOM 146 SG CYS A 11 -2.524 1.273 -10.818 1.00 25.00 S ATOM 0 H CYS A 11 -6.661 1.752 -12.019 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.414 3.495 -11.133 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.879 1.076 -10.355 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -4.509 0.591 -11.998 1.00 25.00 H new ATOM 151 N SER A 12 -3.362 3.750 -13.450 1.00 25.00 N ATOM 152 CA SER A 12 -2.930 4.020 -14.844 1.00 25.00 C ATOM 153 C SER A 12 -1.483 3.521 -15.158 1.00 25.00 C ATOM 154 O SER A 12 -0.630 3.509 -14.296 1.00 25.00 O ATOM 155 CB SER A 12 -3.008 5.524 -15.155 1.00 25.00 C ATOM 156 OG SER A 12 -4.280 6.072 -14.845 1.00 25.00 O ATOM 0 H SER A 12 -2.845 4.263 -12.736 1.00 25.00 H new ATOM 0 HA SER A 12 -3.618 3.458 -15.476 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.240 6.050 -14.588 1.00 25.00 H new ATOM 0 HB3 SER A 12 -2.792 5.686 -16.211 1.00 25.00 H new ATOM 0 HG SER A 12 -4.284 7.029 -15.056 1.00 25.00 H new ATOM 162 N LEU A 13 -1.181 3.254 -16.468 1.00 25.00 N ATOM 163 CA LEU A 13 0.141 2.741 -16.888 1.00 25.00 C ATOM 164 C LEU A 13 1.271 3.739 -16.612 1.00 25.00 C ATOM 165 O LEU A 13 2.504 3.358 -16.342 1.00 25.00 O ATOM 166 CB LEU A 13 0.149 2.291 -18.356 1.00 25.00 C ATOM 167 CG LEU A 13 -0.910 1.192 -18.624 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.068 0.984 -20.076 1.00 25.00 C ATOM 169 CD2 LEU A 13 -0.531 -0.115 -17.872 1.00 25.00 C ATOM 0 H LEU A 13 -1.838 3.388 -17.237 1.00 25.00 H new ATOM 0 HA LEU A 13 0.330 1.861 -16.274 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -0.045 3.148 -19.001 1.00 25.00 H new ATOM 0 HB3 LEU A 13 1.138 1.914 -18.616 1.00 25.00 H new ATOM 0 HG LEU A 13 -1.877 1.513 -18.238 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -1.814 0.210 -20.254 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.391 1.914 -20.544 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -0.115 0.674 -20.505 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.283 -0.879 -18.069 1.00 25.00 H new ATOM 0 HD22 LEU A 13 0.441 -0.465 -18.218 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.485 0.082 -16.801 1.00 25.00 H new ATOM 181 N TYR A 14 0.969 5.077 -16.644 1.00 25.00 N ATOM 182 CA TYR A 14 1.933 6.095 -16.313 1.00 25.00 C ATOM 183 C TYR A 14 2.410 5.923 -14.907 1.00 25.00 C ATOM 184 O TYR A 14 3.583 5.988 -14.594 1.00 25.00 O ATOM 185 CB TYR A 14 1.280 7.483 -16.510 1.00 25.00 C ATOM 186 CG TYR A 14 2.353 8.578 -16.532 1.00 25.00 C ATOM 187 CD1 TYR A 14 2.847 9.097 -15.360 1.00 25.00 C ATOM 188 CD2 TYR A 14 2.817 9.009 -17.740 1.00 25.00 C ATOM 189 CE1 TYR A 14 3.828 10.062 -15.336 1.00 25.00 C ATOM 190 CE2 TYR A 14 3.954 10.052 -17.849 1.00 25.00 C ATOM 191 CZ TYR A 14 4.389 10.542 -16.465 1.00 25.00 C ATOM 192 OH TYR A 14 5.300 11.515 -16.449 1.00 25.00 O ATOM 0 H TYR A 14 0.052 5.442 -16.901 1.00 25.00 H new ATOM 0 HA TYR A 14 2.800 6.010 -16.968 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.716 7.498 -17.443 1.00 25.00 H new ATOM 0 HB3 TYR A 14 0.570 7.676 -15.706 1.00 25.00 H new ATOM 0 HD1 TYR A 14 2.451 8.734 -14.423 1.00 25.00 H new ATOM 0 HD2 TYR A 14 2.379 8.612 -18.644 1.00 25.00 H new ATOM 0 HE1 TYR A 14 4.159 10.447 -14.383 1.00 25.00 H new ATOM 0 HE2 TYR A 14 4.385 10.390 -18.780 1.00 25.00 H new ATOM 0 HH TYR A 14 5.580 11.716 -17.366 1.00 25.00 H new ATOM 202 N GLN A 15 1.486 5.607 -13.976 1.00 25.00 N ATOM 203 CA GLN A 15 1.827 5.321 -12.586 1.00 25.00 C ATOM 204 C GLN A 15 2.561 3.992 -12.425 1.00 25.00 C ATOM 205 O GLN A 15 3.527 3.885 -11.731 1.00 25.00 O ATOM 206 CB GLN A 15 0.557 5.265 -11.736 1.00 25.00 C ATOM 207 CG GLN A 15 -0.312 6.541 -11.774 1.00 25.00 C ATOM 208 CD GLN A 15 -1.599 6.349 -11.062 1.00 25.00 C ATOM 209 OE1 GLN A 15 -2.323 5.390 -11.366 1.00 25.00 O ATOM 210 NE2 GLN A 15 -1.895 7.162 -10.088 1.00 25.00 N ATOM 0 H GLN A 15 0.488 5.546 -14.176 1.00 25.00 H new ATOM 0 HA GLN A 15 2.486 6.124 -12.257 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.048 4.422 -12.069 1.00 25.00 H new ATOM 0 HB3 GLN A 15 0.839 5.066 -10.702 1.00 25.00 H new ATOM 0 HG2 GLN A 15 0.235 7.368 -11.321 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -0.507 6.818 -12.810 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -1.274 7.941 -9.867 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -2.748 7.020 -9.546 1.00 25.00 H new ATOM 219 N LEU A 16 2.131 2.964 -13.127 1.00 25.00 N ATOM 220 CA LEU A 16 2.770 1.622 -13.055 1.00 25.00 C ATOM 221 C LEU A 16 4.257 1.617 -13.514 1.00 25.00 C ATOM 222 O LEU A 16 5.052 0.821 -12.982 1.00 25.00 O ATOM 223 CB LEU A 16 1.949 0.635 -13.915 1.00 25.00 C ATOM 224 CG LEU A 16 0.904 -0.108 -13.062 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.458 -0.106 -13.787 1.00 25.00 C ATOM 226 CD2 LEU A 16 1.346 -1.496 -12.823 1.00 25.00 C ATOM 0 H LEU A 16 1.337 3.011 -13.765 1.00 25.00 H new ATOM 0 HA LEU A 16 2.776 1.320 -12.008 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.449 1.177 -14.718 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.618 -0.086 -14.385 1.00 25.00 H new ATOM 0 HG LEU A 16 0.798 0.400 -12.103 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.194 -0.633 -13.180 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.785 0.922 -13.944 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.358 -0.606 -14.751 1.00 25.00 H new ATOM 0 HD21 LEU A 16 0.602 -2.016 -12.219 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.462 -2.010 -13.777 1.00 25.00 H new ATOM 0 HD23 LEU A 16 2.300 -1.488 -12.296 1.00 25.00 H new ATOM 238 N GLU A 17 4.614 2.486 -14.427 1.00 25.00 N ATOM 239 CA GLU A 17 5.993 2.583 -14.865 1.00 25.00 C ATOM 240 C GLU A 17 6.910 2.975 -13.682 1.00 25.00 C ATOM 241 O GLU A 17 8.094 2.727 -13.761 1.00 25.00 O ATOM 242 CB GLU A 17 6.172 3.635 -15.995 1.00 25.00 C ATOM 243 CG GLU A 17 5.866 3.133 -17.414 1.00 25.00 C ATOM 244 CD GLU A 17 6.259 4.128 -18.484 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.835 5.246 -18.525 1.00 25.00 O ATOM 246 OE2 GLU A 17 7.095 3.675 -19.360 1.00 25.00 O ATOM 0 H GLU A 17 3.974 3.137 -14.883 1.00 25.00 H new ATOM 0 HA GLU A 17 6.269 1.602 -15.251 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.526 4.487 -15.782 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.199 4.000 -15.970 1.00 25.00 H new ATOM 0 HG2 GLU A 17 6.394 2.195 -17.585 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.801 2.919 -17.497 1.00 25.00 H new ATOM 254 N ASN A 18 6.401 3.587 -12.622 1.00 25.00 N ATOM 255 CA ASN A 18 7.269 3.961 -11.478 1.00 25.00 C ATOM 256 C ASN A 18 7.871 2.711 -10.844 1.00 25.00 C ATOM 257 O ASN A 18 8.821 2.818 -10.110 1.00 25.00 O ATOM 258 CB ASN A 18 6.497 4.665 -10.350 1.00 25.00 C ATOM 259 CG ASN A 18 6.083 6.096 -10.703 1.00 25.00 C ATOM 260 OD1 ASN A 18 6.171 6.530 -11.846 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.539 6.803 -9.761 1.00 25.00 N ATOM 0 H ASN A 18 5.418 3.837 -12.516 1.00 25.00 H new ATOM 0 HA ASN A 18 8.024 4.630 -11.891 1.00 25.00 H new ATOM 0 HB2 ASN A 18 5.606 4.084 -10.111 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.115 4.684 -9.452 1.00 25.00 H new ATOM 0 HD21 ASN A 18 5.177 7.734 -9.967 1.00 25.00 H new ATOM 0 HD22 ASN A 18 5.473 6.428 -8.815 1.00 25.00 H new ATOM 268 N TYR A 19 7.243 1.581 -11.063 1.00 25.00 N ATOM 269 CA TYR A 19 7.668 0.302 -10.482 1.00 25.00 C ATOM 270 C TYR A 19 8.260 -0.622 -11.535 1.00 25.00 C ATOM 271 O TYR A 19 8.496 -1.831 -11.269 1.00 25.00 O ATOM 272 CB TYR A 19 6.428 -0.367 -9.851 1.00 25.00 C ATOM 273 CG TYR A 19 5.608 0.640 -9.064 1.00 25.00 C ATOM 274 CD1 TYR A 19 6.150 1.323 -7.975 1.00 25.00 C ATOM 275 CD2 TYR A 19 4.305 0.933 -9.485 1.00 25.00 C ATOM 276 CE1 TYR A 19 5.378 2.340 -7.310 1.00 25.00 C ATOM 277 CE2 TYR A 19 3.541 1.954 -8.824 1.00 25.00 C ATOM 278 CZ TYR A 19 4.082 2.639 -7.760 1.00 25.00 C ATOM 279 OH TYR A 19 3.299 3.598 -7.182 1.00 25.00 O ATOM 0 H TYR A 19 6.414 1.508 -11.653 1.00 25.00 H new ATOM 0 HA TYR A 19 8.441 0.488 -9.736 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.812 -0.811 -10.633 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.743 -1.178 -9.194 1.00 25.00 H new ATOM 0 HD1 TYR A 19 7.147 1.089 -7.631 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.872 0.388 -10.311 1.00 25.00 H new ATOM 0 HE1 TYR A 19 5.795 2.872 -6.467 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.541 2.184 -9.162 1.00 25.00 H new ATOM 0 HH TYR A 19 2.439 3.643 -7.649 1.00 25.00 H new ATOM 289 N CYS A 20 8.564 -0.037 -12.690 1.00 25.00 N ATOM 290 CA CYS A 20 9.151 -0.805 -13.770 1.00 25.00 C ATOM 291 C CYS A 20 10.495 -0.205 -14.187 1.00 25.00 C ATOM 292 O CYS A 20 10.686 0.994 -14.076 1.00 25.00 O ATOM 293 CB CYS A 20 8.202 -0.870 -14.974 1.00 25.00 C ATOM 294 SG CYS A 20 7.554 -2.568 -15.222 1.00 25.00 S ATOM 0 H CYS A 20 8.415 0.951 -12.895 1.00 25.00 H new ATOM 0 HA CYS A 20 9.318 -1.820 -13.410 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.372 -0.180 -14.823 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.727 -0.544 -15.872 1.00 25.00 H new ATOM 299 N ASN A 21 11.375 -1.089 -14.675 1.00 25.00 N ATOM 300 CA ASN A 21 12.683 -0.639 -15.159 1.00 25.00 C ATOM 301 C ASN A 21 12.599 0.093 -16.491 1.00 25.00 C ATOM 302 O ASN A 21 13.360 0.984 -16.766 1.00 25.00 O ATOM 303 CB ASN A 21 13.692 -1.791 -15.226 1.00 25.00 C ATOM 304 CG ASN A 21 13.307 -2.843 -16.230 1.00 25.00 C ATOM 305 OD1 ASN A 21 13.445 -2.689 -17.419 1.00 25.00 O ATOM 306 ND2 ASN A 21 12.776 -3.914 -15.711 1.00 25.00 N ATOM 307 OXT ASN A 21 11.737 -0.336 -17.350 1.00 25.00 O ATOM 0 H ASN A 21 11.211 -2.093 -14.744 1.00 25.00 H new ATOM 0 HA ASN A 21 13.044 0.081 -14.425 1.00 25.00 H new ATOM 0 HB2 ASN A 21 14.674 -1.394 -15.481 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.780 -2.250 -14.241 1.00 25.00 H new ATOM 0 HD21 ASN A 21 12.455 -4.669 -16.317 1.00 25.00 H new ATOM 0 HD22 ASN A 21 12.681 -3.997 -14.699 1.00 25.00 H new ATOM 316 N PHE B 1 -6.910 0.266 -23.461 1.00 25.00 N ATOM 317 CA PHE B 1 -7.061 -0.625 -22.305 1.00 25.00 C ATOM 318 C PHE B 1 -8.324 -0.298 -21.500 1.00 25.00 C ATOM 319 O PHE B 1 -8.651 0.846 -21.295 1.00 25.00 O ATOM 320 CB PHE B 1 -5.854 -0.484 -21.351 1.00 25.00 C ATOM 321 CG PHE B 1 -4.500 -0.810 -22.003 1.00 25.00 C ATOM 322 CD1 PHE B 1 -3.786 0.188 -22.665 1.00 25.00 C ATOM 323 CD2 PHE B 1 -3.944 -2.105 -21.932 1.00 25.00 C ATOM 324 CE1 PHE B 1 -2.542 -0.103 -23.228 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.736 -2.386 -22.522 1.00 25.00 C ATOM 326 CZ PHE B 1 -2.030 -1.352 -23.166 1.00 25.00 C ATOM 0 H1 PHE B 1 -5.902 0.473 -23.611 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.298 -0.196 -24.308 1.00 25.00 H new ATOM 0 H3 PHE B 1 -7.423 1.154 -23.285 1.00 25.00 H new ATOM 0 HA PHE B 1 -7.128 -1.639 -22.699 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -5.825 0.536 -20.967 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -6.002 -1.143 -20.495 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -4.195 1.185 -22.742 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -4.475 -2.885 -21.407 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -1.982 0.679 -23.719 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -2.333 -3.387 -22.492 1.00 25.00 H new ATOM 0 HZ PHE B 1 -1.070 -1.559 -23.615 1.00 25.00 H new ATOM 337 N VAL B 2 -9.061 -1.323 -21.071 1.00 25.00 N ATOM 338 CA VAL B 2 -10.219 -1.061 -20.202 1.00 25.00 C ATOM 339 C VAL B 2 -9.686 -0.515 -18.887 1.00 25.00 C ATOM 340 O VAL B 2 -8.739 -1.031 -18.335 1.00 25.00 O ATOM 341 CB VAL B 2 -11.099 -2.315 -19.966 1.00 25.00 C ATOM 342 CG1 VAL B 2 -10.397 -3.384 -19.054 1.00 25.00 C ATOM 343 CG2 VAL B 2 -12.455 -1.905 -19.338 1.00 25.00 C ATOM 0 H VAL B 2 -8.892 -2.303 -21.296 1.00 25.00 H new ATOM 0 HA VAL B 2 -10.873 -0.340 -20.692 1.00 25.00 H new ATOM 0 HB VAL B 2 -11.262 -2.775 -20.941 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -11.058 -4.240 -18.922 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -9.469 -3.711 -19.524 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.176 -2.944 -18.082 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -13.065 -2.794 -19.177 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -12.279 -1.408 -18.384 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -12.977 -1.224 -20.011 1.00 25.00 H new ATOM 353 N ASN B 3 -10.282 0.555 -18.381 1.00 25.00 N ATOM 354 CA ASN B 3 -9.841 1.128 -17.103 1.00 25.00 C ATOM 355 C ASN B 3 -10.333 0.308 -15.900 1.00 25.00 C ATOM 356 O ASN B 3 -11.528 -0.007 -15.741 1.00 25.00 O ATOM 357 CB ASN B 3 -10.393 2.535 -16.986 1.00 25.00 C ATOM 358 CG ASN B 3 -9.548 3.560 -17.691 1.00 25.00 C ATOM 359 OD1 ASN B 3 -9.990 4.197 -18.632 1.00 25.00 O ATOM 360 ND2 ASN B 3 -8.291 3.702 -17.266 1.00 25.00 N ATOM 0 H ASN B 3 -11.061 1.043 -18.823 1.00 25.00 H new ATOM 0 HA ASN B 3 -8.751 1.123 -17.092 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -11.402 2.559 -17.398 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -10.473 2.801 -15.932 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -7.666 4.360 -17.732 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -7.955 3.152 -16.475 1.00 25.00 H new ATOM 367 N GLN B 4 -9.421 -0.032 -15.017 1.00 25.00 N ATOM 368 CA GLN B 4 -9.743 -0.866 -13.871 1.00 25.00 C ATOM 369 C GLN B 4 -8.798 -0.486 -12.733 1.00 25.00 C ATOM 370 O GLN B 4 -7.874 0.296 -12.883 1.00 25.00 O ATOM 371 CB GLN B 4 -9.536 -2.356 -14.254 1.00 25.00 C ATOM 372 CG GLN B 4 -10.745 -3.279 -13.979 1.00 25.00 C ATOM 373 CD GLN B 4 -10.948 -3.618 -12.517 1.00 25.00 C ATOM 374 OE1 GLN B 4 -10.010 -3.959 -11.811 1.00 25.00 O ATOM 375 NE2 GLN B 4 -12.179 -3.448 -12.061 1.00 25.00 N ATOM 0 H GLN B 4 -8.444 0.256 -15.068 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.778 -0.720 -13.563 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -9.290 -2.411 -15.315 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -8.675 -2.739 -13.707 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -11.647 -2.799 -14.358 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -10.616 -4.204 -14.540 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -12.923 -3.162 -12.697 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -12.383 -3.603 -11.074 1.00 25.00 H new ATOM 384 N HIS B 5 -9.058 -1.077 -11.560 1.00 25.00 N ATOM 385 CA HIS B 5 -8.211 -0.883 -10.380 1.00 25.00 C ATOM 386 C HIS B 5 -6.917 -1.709 -10.492 1.00 25.00 C ATOM 387 O HIS B 5 -5.980 -1.457 -9.797 1.00 25.00 O ATOM 388 CB HIS B 5 -9.011 -1.359 -9.166 1.00 25.00 C ATOM 389 CG HIS B 5 -10.208 -0.555 -8.854 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.298 0.311 -7.745 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.440 -0.464 -9.456 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.483 0.854 -7.708 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.183 0.430 -8.744 1.00 25.00 N ATOM 0 H HIS B 5 -9.853 -1.697 -11.404 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.932 0.167 -10.290 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -9.319 -2.391 -9.334 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.355 -1.360 -8.295 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.550 0.486 -7.074 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -11.762 -1.003 -10.335 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.835 1.540 -6.952 1.00 25.00 H new ATOM 402 N LEU B 6 -6.904 -2.682 -11.381 1.00 25.00 N ATOM 403 CA LEU B 6 -5.738 -3.531 -11.652 1.00 25.00 C ATOM 404 C LEU B 6 -5.096 -4.091 -10.358 1.00 25.00 C ATOM 405 O LEU B 6 -3.921 -3.856 -10.127 1.00 25.00 O ATOM 406 CB LEU B 6 -4.680 -2.732 -12.482 1.00 25.00 C ATOM 407 CG LEU B 6 -5.149 -2.178 -13.829 1.00 25.00 C ATOM 408 CD1 LEU B 6 -4.139 -1.231 -14.456 1.00 25.00 C ATOM 409 CD2 LEU B 6 -5.436 -3.326 -14.842 1.00 25.00 C ATOM 0 H LEU B 6 -7.715 -2.918 -11.952 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.087 -4.388 -12.228 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -4.327 -1.899 -11.874 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.823 -3.382 -12.660 1.00 25.00 H new ATOM 0 HG LEU B 6 -6.064 -1.625 -13.617 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -4.523 -0.868 -15.409 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.969 -0.386 -13.788 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -3.199 -1.758 -14.621 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.767 -2.901 -15.789 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.527 -3.905 -15.003 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -6.215 -3.976 -14.444 1.00 25.00 H new ATOM 421 N CYS B 7 -5.835 -4.826 -9.568 1.00 25.00 N ATOM 422 CA CYS B 7 -5.301 -5.369 -8.311 1.00 25.00 C ATOM 423 C CYS B 7 -4.845 -6.838 -8.420 1.00 25.00 C ATOM 424 O CYS B 7 -5.169 -7.525 -9.406 1.00 25.00 O ATOM 425 CB CYS B 7 -6.406 -5.304 -7.248 1.00 25.00 C ATOM 426 SG CYS B 7 -7.328 -3.720 -7.300 1.00 25.00 S ATOM 0 H CYS B 7 -6.807 -5.071 -9.757 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.428 -4.770 -8.052 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -7.100 -6.131 -7.397 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.965 -5.433 -6.260 1.00 25.00 H new ATOM 444 N SER B 9 -3.468 -10.460 -9.090 1.00 25.00 N ATOM 445 CA SER B 9 -2.978 -11.086 -10.350 1.00 25.00 C ATOM 446 C SER B 9 -3.049 -10.130 -11.557 1.00 25.00 C ATOM 447 O SER B 9 -2.171 -10.121 -12.445 1.00 25.00 O ATOM 448 CB SER B 9 -3.779 -12.361 -10.702 1.00 25.00 C ATOM 449 OG SER B 9 -3.197 -13.060 -11.795 1.00 25.00 O ATOM 0 HA SER B 9 -1.935 -11.338 -10.157 1.00 25.00 H new ATOM 0 HB2 SER B 9 -3.822 -13.016 -9.832 1.00 25.00 H new ATOM 0 HB3 SER B 9 -4.806 -12.090 -10.948 1.00 25.00 H new ATOM 0 HG SER B 9 -3.727 -13.861 -11.990 1.00 25.00 H new ATOM 455 N HIS B 10 -4.040 -9.236 -11.550 1.00 25.00 N ATOM 456 CA HIS B 10 -4.178 -8.277 -12.644 1.00 25.00 C ATOM 457 C HIS B 10 -3.100 -7.192 -12.517 1.00 25.00 C ATOM 458 O HIS B 10 -2.620 -6.703 -13.477 1.00 25.00 O ATOM 459 CB HIS B 10 -5.570 -7.677 -12.648 1.00 25.00 C ATOM 460 CG HIS B 10 -6.651 -8.655 -12.278 1.00 25.00 C ATOM 461 ND1 HIS B 10 -6.971 -9.764 -13.076 1.00 25.00 N ATOM 462 CD2 HIS B 10 -7.458 -8.774 -11.189 1.00 25.00 C ATOM 463 CE1 HIS B 10 -7.880 -10.473 -12.449 1.00 25.00 C ATOM 464 NE2 HIS B 10 -8.182 -9.904 -11.309 1.00 25.00 N ATOM 0 H HIS B 10 -4.744 -9.157 -10.816 1.00 25.00 H new ATOM 0 HA HIS B 10 -4.038 -8.790 -13.596 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -5.597 -6.839 -11.952 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.780 -7.275 -13.639 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -7.510 -8.078 -10.365 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -8.315 -11.390 -12.819 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -8.853 -10.257 -10.626 1.00 25.00 H new ATOM 473 N LEU B 11 -2.659 -6.897 -11.308 1.00 25.00 N ATOM 474 CA LEU B 11 -1.538 -5.965 -11.085 1.00 25.00 C ATOM 475 C LEU B 11 -0.246 -6.619 -11.603 1.00 25.00 C ATOM 476 O LEU B 11 0.583 -5.997 -12.196 1.00 25.00 O ATOM 477 CB LEU B 11 -1.381 -5.654 -9.572 1.00 25.00 C ATOM 478 CG LEU B 11 -0.417 -4.527 -9.206 1.00 25.00 C ATOM 479 CD1 LEU B 11 -1.026 -3.740 -8.045 1.00 25.00 C ATOM 480 CD2 LEU B 11 0.924 -5.133 -8.789 1.00 25.00 C ATOM 0 H LEU B 11 -3.055 -7.286 -10.452 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.735 -5.033 -11.614 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -2.364 -5.407 -9.170 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -1.051 -6.563 -9.069 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.253 -3.863 -10.055 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -0.355 -2.928 -7.764 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -1.988 -3.327 -8.350 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -1.170 -4.403 -7.192 1.00 25.00 H new ATOM 0 HD21 LEU B 11 1.618 -4.335 -8.526 1.00 25.00 H new ATOM 0 HD22 LEU B 11 0.777 -5.784 -7.927 1.00 25.00 H new ATOM 0 HD23 LEU B 11 1.334 -5.713 -9.616 1.00 25.00 H new ATOM 492 N VAL B 12 -0.104 -7.924 -11.426 1.00 25.00 N ATOM 493 CA VAL B 12 1.118 -8.618 -11.941 1.00 25.00 C ATOM 494 C VAL B 12 1.056 -8.574 -13.468 1.00 25.00 C ATOM 495 O VAL B 12 2.001 -8.215 -14.124 1.00 25.00 O ATOM 496 CB VAL B 12 1.212 -10.073 -11.390 1.00 25.00 C ATOM 497 CG1 VAL B 12 2.449 -10.741 -11.948 1.00 25.00 C ATOM 498 CG2 VAL B 12 1.299 -10.010 -9.846 1.00 25.00 C ATOM 0 H VAL B 12 -0.778 -8.525 -10.952 1.00 25.00 H new ATOM 0 HA VAL B 12 2.023 -8.117 -11.599 1.00 25.00 H new ATOM 0 HB VAL B 12 0.334 -10.647 -11.687 1.00 25.00 H new ATOM 0 HG11 VAL B 12 2.517 -11.759 -11.564 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.389 -10.767 -13.036 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.333 -10.179 -11.646 1.00 25.00 H new ATOM 0 HG21 VAL B 12 1.365 -11.021 -9.444 1.00 25.00 H new ATOM 0 HG22 VAL B 12 2.184 -9.444 -9.554 1.00 25.00 H new ATOM 0 HG23 VAL B 12 0.409 -9.520 -9.451 1.00 25.00 H new ATOM 508 N GLU B 13 -0.104 -8.839 -14.034 1.00 25.00 N ATOM 509 CA GLU B 13 -0.291 -8.725 -15.494 1.00 25.00 C ATOM 510 C GLU B 13 -0.008 -7.294 -15.998 1.00 25.00 C ATOM 511 O GLU B 13 0.653 -7.141 -17.017 1.00 25.00 O ATOM 512 CB GLU B 13 -1.746 -9.036 -15.872 1.00 25.00 C ATOM 513 CG GLU B 13 -1.904 -9.543 -17.280 1.00 25.00 C ATOM 514 CD GLU B 13 -1.891 -11.045 -17.352 1.00 25.00 C ATOM 515 OE1 GLU B 13 -2.515 -11.742 -16.602 1.00 25.00 O ATOM 516 OE2 GLU B 13 -1.139 -11.521 -18.260 1.00 25.00 O ATOM 0 H GLU B 13 -0.936 -9.134 -13.522 1.00 25.00 H new ATOM 0 HA GLU B 13 0.404 -9.431 -15.948 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -2.142 -9.779 -15.180 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.346 -8.134 -15.749 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -2.840 -9.170 -17.695 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -1.100 -9.145 -17.899 1.00 25.00 H new ATOM 524 N ALA B 14 -0.474 -6.269 -15.266 1.00 25.00 N ATOM 525 CA ALA B 14 -0.316 -4.845 -15.662 1.00 25.00 C ATOM 526 C ALA B 14 1.158 -4.465 -15.664 1.00 25.00 C ATOM 527 O ALA B 14 1.653 -3.882 -16.596 1.00 25.00 O ATOM 528 CB ALA B 14 -1.114 -3.966 -14.711 1.00 25.00 C ATOM 0 H ALA B 14 -0.971 -6.395 -14.384 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.699 -4.697 -16.672 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.000 -2.921 -14.999 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.167 -4.242 -14.758 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.747 -4.104 -13.694 1.00 25.00 H new ATOM 534 N LEU B 15 1.875 -4.878 -14.638 1.00 25.00 N ATOM 535 CA LEU B 15 3.330 -4.677 -14.578 1.00 25.00 C ATOM 536 C LEU B 15 4.015 -5.370 -15.727 1.00 25.00 C ATOM 537 O LEU B 15 4.906 -4.824 -16.346 1.00 25.00 O ATOM 538 CB LEU B 15 3.908 -5.204 -13.258 1.00 25.00 C ATOM 539 CG LEU B 15 3.858 -4.266 -12.039 1.00 25.00 C ATOM 540 CD1 LEU B 15 4.180 -5.005 -10.784 1.00 25.00 C ATOM 541 CD2 LEU B 15 4.897 -3.081 -12.165 1.00 25.00 C ATOM 0 H LEU B 15 1.483 -5.357 -13.827 1.00 25.00 H new ATOM 0 HA LEU B 15 3.511 -3.604 -14.643 1.00 25.00 H new ATOM 0 HB2 LEU B 15 3.377 -6.120 -13.000 1.00 25.00 H new ATOM 0 HB3 LEU B 15 4.949 -5.476 -13.431 1.00 25.00 H new ATOM 0 HG LEU B 15 2.844 -3.868 -12.005 1.00 25.00 H new ATOM 0 HD11 LEU B 15 4.138 -4.320 -9.937 1.00 25.00 H new ATOM 0 HD12 LEU B 15 3.456 -5.807 -10.638 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.181 -5.429 -10.858 1.00 25.00 H new ATOM 0 HD21 LEU B 15 4.829 -2.442 -11.284 1.00 25.00 H new ATOM 0 HD22 LEU B 15 5.905 -3.488 -12.242 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.674 -2.495 -13.056 1.00 25.00 H new ATOM 553 N TYR B 16 3.598 -6.583 -16.046 1.00 25.00 N ATOM 554 CA TYR B 16 4.184 -7.298 -17.159 1.00 25.00 C ATOM 555 C TYR B 16 3.947 -6.564 -18.464 1.00 25.00 C ATOM 556 O TYR B 16 4.843 -6.479 -19.313 1.00 25.00 O ATOM 557 CB TYR B 16 3.579 -8.717 -17.273 1.00 25.00 C ATOM 558 CG TYR B 16 4.249 -9.524 -18.346 1.00 25.00 C ATOM 559 CD1 TYR B 16 5.624 -9.861 -18.290 1.00 25.00 C ATOM 560 CD2 TYR B 16 3.489 -10.051 -19.422 1.00 25.00 C ATOM 561 CE1 TYR B 16 6.219 -10.682 -19.301 1.00 25.00 C ATOM 562 CE2 TYR B 16 4.069 -10.856 -20.416 1.00 25.00 C ATOM 563 CZ TYR B 16 5.411 -11.161 -20.357 1.00 25.00 C ATOM 564 OH TYR B 16 5.905 -11.941 -21.354 1.00 25.00 O ATOM 0 H TYR B 16 2.862 -7.088 -15.553 1.00 25.00 H new ATOM 0 HA TYR B 16 5.256 -7.367 -16.973 1.00 25.00 H new ATOM 0 HB2 TYR B 16 3.676 -9.231 -16.317 1.00 25.00 H new ATOM 0 HB3 TYR B 16 2.513 -8.641 -17.487 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.231 -9.494 -17.475 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.434 -9.827 -19.478 1.00 25.00 H new ATOM 0 HE1 TYR B 16 7.269 -10.931 -19.257 1.00 25.00 H new ATOM 0 HE2 TYR B 16 3.463 -11.235 -21.226 1.00 25.00 H new ATOM 0 HH TYR B 16 5.186 -12.165 -21.981 1.00 25.00 H new ATOM 574 N LEU B 17 2.762 -6.067 -18.626 1.00 25.00 N ATOM 575 CA LEU B 17 2.429 -5.401 -19.870 1.00 25.00 C ATOM 576 C LEU B 17 3.215 -4.135 -20.003 1.00 25.00 C ATOM 577 O LEU B 17 3.695 -3.844 -21.074 1.00 25.00 O ATOM 578 CB LEU B 17 0.961 -5.106 -19.933 1.00 25.00 C ATOM 579 CG LEU B 17 0.058 -6.322 -20.170 1.00 25.00 C ATOM 580 CD1 LEU B 17 -1.369 -5.940 -19.855 1.00 25.00 C ATOM 581 CD2 LEU B 17 0.230 -6.836 -21.667 1.00 25.00 C ATOM 0 H LEU B 17 2.013 -6.102 -17.934 1.00 25.00 H new ATOM 0 HA LEU B 17 2.684 -6.064 -20.696 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.663 -4.629 -18.999 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.786 -4.383 -20.730 1.00 25.00 H new ATOM 0 HG LEU B 17 0.340 -7.145 -19.513 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -2.020 -6.798 -20.020 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.440 -5.626 -18.814 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.678 -5.120 -20.503 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -0.414 -7.700 -21.831 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -0.047 -6.041 -22.359 1.00 25.00 H new ATOM 0 HD23 LEU B 17 1.269 -7.119 -21.837 1.00 25.00 H new ATOM 593 N VAL B 18 3.338 -3.362 -18.936 1.00 25.00 N ATOM 594 CA VAL B 18 3.996 -2.035 -19.062 1.00 25.00 C ATOM 595 C VAL B 18 5.517 -2.152 -19.167 1.00 25.00 C ATOM 596 O VAL B 18 6.117 -1.301 -19.813 1.00 25.00 O ATOM 597 CB VAL B 18 3.571 -1.110 -17.890 1.00 25.00 C ATOM 598 CG1 VAL B 18 4.319 -1.423 -16.577 1.00 25.00 C ATOM 599 CG2 VAL B 18 3.783 0.324 -18.296 1.00 25.00 C ATOM 0 H VAL B 18 3.011 -3.601 -18.000 1.00 25.00 H new ATOM 0 HA VAL B 18 3.659 -1.583 -19.995 1.00 25.00 H new ATOM 0 HB VAL B 18 2.516 -1.291 -17.686 1.00 25.00 H new ATOM 0 HG11 VAL B 18 3.980 -0.744 -15.794 1.00 25.00 H new ATOM 0 HG12 VAL B 18 4.116 -2.451 -16.279 1.00 25.00 H new ATOM 0 HG13 VAL B 18 5.391 -1.295 -16.729 1.00 25.00 H new ATOM 0 HG21 VAL B 18 3.487 0.981 -17.478 1.00 25.00 H new ATOM 0 HG22 VAL B 18 4.836 0.485 -18.528 1.00 25.00 H new ATOM 0 HG23 VAL B 18 3.180 0.546 -19.176 1.00 25.00 H new ATOM 609 N CYS B 19 6.123 -3.173 -18.575 1.00 25.00 N ATOM 610 CA CYS B 19 7.565 -3.387 -18.725 1.00 25.00 C ATOM 611 C CYS B 19 7.829 -4.079 -20.062 1.00 25.00 C ATOM 612 O CYS B 19 8.891 -3.976 -20.660 1.00 25.00 O ATOM 613 CB CYS B 19 8.068 -4.306 -17.626 1.00 25.00 C ATOM 614 SG CYS B 19 8.985 -3.478 -16.334 1.00 25.00 S ATOM 0 H CYS B 19 5.649 -3.862 -17.991 1.00 25.00 H new ATOM 0 HA CYS B 19 8.072 -2.423 -18.674 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.216 -4.818 -17.179 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.703 -5.072 -18.072 1.00 25.00 H new ATOM 619 N GLY B 20 6.830 -4.848 -20.510 1.00 25.00 N ATOM 620 CA GLY B 20 6.963 -5.661 -21.690 1.00 25.00 C ATOM 621 C GLY B 20 7.659 -6.968 -21.314 1.00 25.00 C ATOM 622 O GLY B 20 7.916 -7.236 -20.136 1.00 25.00 O ATOM 0 H GLY B 20 5.918 -4.913 -20.057 1.00 25.00 H new ATOM 0 HA2 GLY B 20 5.982 -5.866 -22.119 1.00 25.00 H new ATOM 0 HA3 GLY B 20 7.539 -5.132 -22.449 1.00 25.00 H new ATOM 626 N GLU B 21 8.065 -7.746 -22.309 1.00 25.00 N ATOM 627 CA GLU B 21 8.700 -9.017 -22.090 1.00 25.00 C ATOM 628 C GLU B 21 10.056 -8.901 -21.402 1.00 25.00 C ATOM 629 O GLU B 21 10.608 -9.922 -20.914 1.00 25.00 O ATOM 630 CB GLU B 21 8.827 -9.829 -23.396 1.00 25.00 C ATOM 631 CG GLU B 21 7.491 -10.141 -24.031 1.00 25.00 C ATOM 632 CD GLU B 21 7.635 -10.882 -25.298 1.00 25.00 C ATOM 633 OE1 GLU B 21 7.560 -10.392 -26.368 1.00 25.00 O ATOM 634 OE2 GLU B 21 7.734 -12.160 -25.139 1.00 25.00 O ATOM 0 H GLU B 21 7.957 -7.501 -23.293 1.00 25.00 H new ATOM 0 HA GLU B 21 8.041 -9.556 -21.409 1.00 25.00 H new ATOM 0 HB2 GLU B 21 9.439 -9.272 -24.105 1.00 25.00 H new ATOM 0 HB3 GLU B 21 9.351 -10.762 -23.188 1.00 25.00 H new ATOM 0 HG2 GLU B 21 6.889 -10.726 -23.336 1.00 25.00 H new ATOM 0 HG3 GLU B 21 6.952 -9.211 -24.215 1.00 25.00 H new ATOM 642 N ARG B 22 10.510 -7.662 -21.269 1.00 25.00 N ATOM 643 CA ARG B 22 11.697 -7.307 -20.520 1.00 25.00 C ATOM 644 C ARG B 22 11.529 -7.823 -19.088 1.00 25.00 C ATOM 645 O ARG B 22 12.496 -8.224 -18.451 1.00 25.00 O ATOM 646 CB ARG B 22 11.855 -5.767 -20.507 1.00 25.00 C ATOM 647 CG ARG B 22 11.824 -5.076 -21.902 1.00 25.00 C ATOM 648 CD ARG B 22 12.872 -5.632 -22.901 1.00 25.00 C ATOM 649 NE ARG B 22 14.260 -5.267 -22.539 1.00 25.00 N ATOM 650 CZ ARG B 22 15.359 -5.539 -23.253 1.00 25.00 C ATOM 651 NH1 ARG B 22 15.325 -6.168 -24.404 1.00 25.00 N ATOM 652 NH2 ARG B 22 16.502 -5.184 -22.774 1.00 25.00 N ATOM 0 H ARG B 22 10.047 -6.858 -21.692 1.00 25.00 H new ATOM 0 HA ARG B 22 12.583 -7.749 -20.976 1.00 25.00 H new ATOM 0 HB2 ARG B 22 11.060 -5.343 -19.894 1.00 25.00 H new ATOM 0 HB3 ARG B 22 12.799 -5.521 -20.020 1.00 25.00 H new ATOM 0 HG2 ARG B 22 10.829 -5.192 -22.332 1.00 25.00 H new ATOM 0 HG3 ARG B 22 11.992 -4.007 -21.771 1.00 25.00 H new ATOM 0 HD2 ARG B 22 12.786 -6.718 -22.944 1.00 25.00 H new ATOM 0 HD3 ARG B 22 12.651 -5.255 -23.900 1.00 25.00 H new ATOM 0 HE ARG B 22 14.391 -4.761 -21.663 1.00 25.00 H new ATOM 0 HH11 ARG B 22 14.433 -6.473 -24.792 1.00 25.00 H new ATOM 0 HH12 ARG B 22 16.191 -6.352 -24.911 1.00 25.00 H new ATOM 0 HH21 ARG B 22 16.552 -4.709 -21.873 1.00 25.00 H new ATOM 0 HH22 ARG B 22 17.356 -5.378 -23.296 1.00 25.00 H new ATOM 666 N GLY B 23 10.293 -7.758 -18.589 1.00 25.00 N ATOM 667 CA GLY B 23 9.974 -8.216 -17.249 1.00 25.00 C ATOM 668 C GLY B 23 10.363 -7.228 -16.171 1.00 25.00 C ATOM 669 O GLY B 23 11.084 -6.252 -16.374 1.00 25.00 O ATOM 0 H GLY B 23 9.494 -7.388 -19.104 1.00 25.00 H new ATOM 0 HA2 GLY B 23 8.904 -8.411 -17.184 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.482 -9.163 -17.065 1.00 25.00 H new ATOM 673 N PHE B 24 9.873 -7.488 -14.958 1.00 25.00 N ATOM 674 CA PHE B 24 10.127 -6.598 -13.802 1.00 25.00 C ATOM 675 C PHE B 24 10.642 -7.500 -12.682 1.00 25.00 C ATOM 676 O PHE B 24 10.788 -7.066 -11.530 1.00 25.00 O ATOM 677 CB PHE B 24 8.810 -5.887 -13.427 1.00 25.00 C ATOM 678 CG PHE B 24 7.704 -6.808 -13.031 1.00 25.00 C ATOM 679 CD1 PHE B 24 6.844 -7.361 -13.980 1.00 25.00 C ATOM 680 CD2 PHE B 24 7.485 -7.084 -11.689 1.00 25.00 C ATOM 681 CE1 PHE B 24 5.779 -8.210 -13.568 1.00 25.00 C ATOM 682 CE2 PHE B 24 6.438 -7.959 -11.277 1.00 25.00 C ATOM 683 CZ PHE B 24 5.590 -8.504 -12.205 1.00 25.00 C ATOM 0 H PHE B 24 9.299 -8.303 -14.741 1.00 25.00 H new ATOM 0 HA PHE B 24 10.860 -5.819 -14.011 1.00 25.00 H new ATOM 0 HB2 PHE B 24 9.004 -5.198 -12.605 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.481 -5.287 -14.275 1.00 25.00 H new ATOM 0 HD1 PHE B 24 6.987 -7.145 -15.028 1.00 25.00 H new ATOM 0 HD2 PHE B 24 8.119 -6.628 -10.943 1.00 25.00 H new ATOM 0 HE1 PHE B 24 5.112 -8.631 -14.306 1.00 25.00 H new ATOM 0 HE2 PHE B 24 6.313 -8.193 -10.230 1.00 25.00 H new ATOM 0 HZ PHE B 24 4.785 -9.153 -11.893 1.00 25.00 H new