USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 287 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 5 GLN :FLIP amide:sc= -0.111 F(o=-1.6,f=-0.11) USER MOD Single : A 8 THR OG1 : rot 83:sc= -0.525! USER MOD Single : A 9 SER OG : rot -93:sc= -0.523! USER MOD Single : A 12 SER OG : rot -170:sc= -0.923 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.349 K(o=-0.35,f=-2.8!) USER MOD Single : A 18 ASN : amide:sc= -0.115 K(o=-0.11,f=-2.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -7.41! C(o=-9.2!,f=-7.4!) USER MOD Single : B 5 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 100:sc= -0.484 USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 0.501 6.846 3.979 1.00 0.00 N ATOM 30 CA GLY A 3 1.559 7.128 2.966 1.00 0.00 C ATOM 31 C GLY A 3 2.565 5.977 2.951 1.00 0.00 C ATOM 32 O GLY A 3 2.395 5.001 2.247 1.00 0.00 O ATOM 0 HA2 GLY A 3 1.111 7.247 1.979 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.064 8.065 3.202 1.00 0.00 H new ATOM 36 N GLU A 4 3.609 6.079 3.723 1.00 0.00 N ATOM 37 CA GLU A 4 4.618 4.985 3.753 1.00 0.00 C ATOM 38 C GLU A 4 4.984 4.664 5.201 1.00 0.00 C ATOM 39 O GLU A 4 6.093 4.262 5.492 1.00 0.00 O ATOM 40 CB GLU A 4 5.873 5.420 3.001 1.00 0.00 C ATOM 41 CG GLU A 4 5.486 5.931 1.614 1.00 0.00 C ATOM 42 CD GLU A 4 5.986 7.367 1.443 1.00 0.00 C ATOM 43 OE1 GLU A 4 6.925 7.733 2.130 1.00 0.00 O ATOM 44 OE2 GLU A 4 5.422 8.077 0.626 1.00 0.00 O ATOM 0 H GLU A 4 3.808 6.871 4.334 1.00 0.00 H new ATOM 0 HA GLU A 4 4.198 4.099 3.277 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.390 6.202 3.557 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.565 4.582 2.911 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.917 5.290 0.845 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.404 5.894 1.490 1.00 0.00 H new ATOM 51 N GLN A 5 4.062 4.831 6.109 1.00 0.00 N ATOM 52 CA GLN A 5 4.365 4.525 7.535 1.00 0.00 C ATOM 53 C GLN A 5 5.115 3.195 7.605 1.00 0.00 C ATOM 54 O GLN A 5 5.880 2.946 8.515 1.00 0.00 O ATOM 55 CB GLN A 5 3.058 4.417 8.325 1.00 0.00 C ATOM 56 CG GLN A 5 3.369 4.395 9.822 1.00 0.00 C ATOM 57 CD GLN A 5 2.897 3.071 10.425 1.00 0.00 C ATOM 58 OE1 GLN A 5 3.102 1.960 9.771 1.00 0.00 O flip ATOM 59 NE2 GLN A 5 2.335 3.046 11.502 1.00 0.00 N flip ATOM 0 H GLN A 5 3.116 5.165 5.926 1.00 0.00 H new ATOM 0 HA GLN A 5 4.977 5.319 7.962 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.408 5.260 8.090 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.522 3.512 8.040 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.440 4.518 9.983 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.874 5.229 10.319 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.174 3.914 12.014 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.024 2.157 11.894 1.00 0.00 H new ATOM 68 N CYS A 6 4.898 2.341 6.643 1.00 0.00 N ATOM 69 CA CYS A 6 5.593 1.025 6.640 1.00 0.00 C ATOM 70 C CYS A 6 6.920 1.142 5.886 1.00 0.00 C ATOM 71 O CYS A 6 7.107 0.542 4.847 1.00 0.00 O ATOM 72 CB CYS A 6 4.711 -0.012 5.946 1.00 0.00 C ATOM 73 SG CYS A 6 5.527 -1.622 6.020 1.00 0.00 S ATOM 0 H CYS A 6 4.267 2.499 5.857 1.00 0.00 H new ATOM 0 HA CYS A 6 5.786 0.718 7.668 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.736 -0.062 6.430 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.538 0.275 4.909 1.00 0.00 H new ATOM 78 N CYS A 7 7.845 1.906 6.400 1.00 0.00 N ATOM 79 CA CYS A 7 9.156 2.051 5.704 1.00 0.00 C ATOM 80 C CYS A 7 10.231 1.281 6.474 1.00 0.00 C ATOM 81 O CYS A 7 10.074 0.971 7.638 1.00 0.00 O ATOM 82 CB CYS A 7 9.540 3.530 5.634 1.00 0.00 C ATOM 83 SG CYS A 7 10.806 3.765 4.360 1.00 0.00 S ATOM 0 H CYS A 7 7.751 2.434 7.268 1.00 0.00 H new ATOM 0 HA CYS A 7 9.075 1.650 4.694 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.662 4.134 5.405 1.00 0.00 H new ATOM 0 HB3 CYS A 7 9.915 3.866 6.601 1.00 0.00 H new ATOM 88 N THR A 8 11.326 0.972 5.833 1.00 0.00 N ATOM 89 CA THR A 8 12.415 0.224 6.524 1.00 0.00 C ATOM 90 C THR A 8 11.912 -1.167 6.921 1.00 0.00 C ATOM 91 O THR A 8 12.255 -1.683 7.966 1.00 0.00 O ATOM 92 CB THR A 8 12.846 0.987 7.781 1.00 0.00 C ATOM 93 OG1 THR A 8 12.189 2.247 7.821 1.00 0.00 O ATOM 94 CG2 THR A 8 14.361 1.201 7.753 1.00 0.00 C ATOM 0 H THR A 8 11.513 1.206 4.858 1.00 0.00 H new ATOM 0 HA THR A 8 13.266 0.124 5.850 1.00 0.00 H new ATOM 0 HB THR A 8 12.577 0.410 8.666 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.293 2.137 8.202 1.00 0.00 H new ATOM 0 HG21 THR A 8 14.668 1.744 8.647 1.00 0.00 H new ATOM 0 HG22 THR A 8 14.864 0.235 7.724 1.00 0.00 H new ATOM 0 HG23 THR A 8 14.631 1.777 6.868 1.00 0.00 H new ATOM 102 N SER A 9 11.104 -1.778 6.098 1.00 0.00 N ATOM 103 CA SER A 9 10.589 -3.135 6.436 1.00 0.00 C ATOM 104 C SER A 9 9.435 -3.498 5.497 1.00 0.00 C ATOM 105 O SER A 9 8.949 -2.674 4.747 1.00 0.00 O ATOM 106 CB SER A 9 10.090 -3.145 7.881 1.00 0.00 C ATOM 107 OG SER A 9 9.831 -1.811 8.298 1.00 0.00 O ATOM 0 H SER A 9 10.779 -1.398 5.209 1.00 0.00 H new ATOM 0 HA SER A 9 11.391 -3.864 6.321 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.184 -3.745 7.961 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.835 -3.604 8.532 1.00 0.00 H new ATOM 0 HG SER A 9 10.627 -1.445 8.737 1.00 0.00 H new ATOM 113 N ILE A 10 8.991 -4.726 5.536 1.00 0.00 N ATOM 114 CA ILE A 10 7.869 -5.144 4.649 1.00 0.00 C ATOM 115 C ILE A 10 6.661 -5.530 5.506 1.00 0.00 C ATOM 116 O ILE A 10 6.699 -6.490 6.252 1.00 0.00 O ATOM 117 CB ILE A 10 8.304 -6.345 3.807 1.00 0.00 C ATOM 118 CG1 ILE A 10 9.739 -6.132 3.319 1.00 0.00 C ATOM 119 CG2 ILE A 10 7.373 -6.489 2.602 1.00 0.00 C ATOM 120 CD1 ILE A 10 10.137 -7.278 2.387 1.00 0.00 C ATOM 0 H ILE A 10 9.358 -5.458 6.145 1.00 0.00 H new ATOM 0 HA ILE A 10 7.599 -4.319 3.990 1.00 0.00 H new ATOM 0 HB ILE A 10 8.255 -7.250 4.413 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.819 -5.179 2.796 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.420 -6.087 4.169 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.683 -7.345 2.003 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.351 -6.640 2.948 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.421 -5.585 1.995 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.159 -7.126 2.040 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.073 -8.224 2.925 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.463 -7.302 1.531 1.00 0.00 H new ATOM 132 N CYS A 11 5.593 -4.787 5.413 1.00 0.00 N ATOM 133 CA CYS A 11 4.387 -5.107 6.227 1.00 0.00 C ATOM 134 C CYS A 11 3.559 -6.190 5.532 1.00 0.00 C ATOM 135 O CYS A 11 3.592 -6.334 4.326 1.00 0.00 O ATOM 136 CB CYS A 11 3.539 -3.845 6.389 1.00 0.00 C ATOM 137 SG CYS A 11 4.450 -2.645 7.384 1.00 0.00 S ATOM 0 H CYS A 11 5.503 -3.971 4.808 1.00 0.00 H new ATOM 0 HA CYS A 11 4.700 -5.471 7.206 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.304 -3.422 5.412 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.591 -4.088 6.868 1.00 0.00 H new ATOM 142 N SER A 12 2.813 -6.951 6.286 1.00 0.00 N ATOM 143 CA SER A 12 1.979 -8.021 5.674 1.00 0.00 C ATOM 144 C SER A 12 0.646 -7.422 5.221 1.00 0.00 C ATOM 145 O SER A 12 -0.060 -6.801 5.991 1.00 0.00 O ATOM 146 CB SER A 12 1.719 -9.120 6.704 1.00 0.00 C ATOM 147 OG SER A 12 0.464 -8.889 7.330 1.00 0.00 O ATOM 0 H SER A 12 2.746 -6.877 7.301 1.00 0.00 H new ATOM 0 HA SER A 12 2.501 -8.446 4.817 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.723 -10.097 6.220 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.514 -9.131 7.450 1.00 0.00 H new ATOM 0 HG SER A 12 0.364 -9.493 8.095 1.00 0.00 H new ATOM 153 N LEU A 13 0.297 -7.600 3.978 1.00 0.00 N ATOM 154 CA LEU A 13 -0.988 -7.037 3.478 1.00 0.00 C ATOM 155 C LEU A 13 -2.124 -7.426 4.424 1.00 0.00 C ATOM 156 O LEU A 13 -3.068 -6.686 4.611 1.00 0.00 O ATOM 157 CB LEU A 13 -1.274 -7.583 2.079 1.00 0.00 C ATOM 158 CG LEU A 13 -0.868 -6.541 1.037 1.00 0.00 C ATOM 159 CD1 LEU A 13 -1.857 -5.374 1.073 1.00 0.00 C ATOM 160 CD2 LEU A 13 0.538 -6.026 1.355 1.00 0.00 C ATOM 0 H LEU A 13 0.846 -8.111 3.286 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.914 -5.950 3.435 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.722 -8.509 1.918 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.333 -7.821 1.979 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.875 -6.994 0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.569 -4.630 0.330 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.859 -5.740 0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.848 -4.920 2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.830 -5.283 0.613 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.544 -5.571 2.346 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.243 -6.857 1.333 1.00 0.00 H new ATOM 172 N TYR A 14 -2.038 -8.584 5.019 1.00 0.00 N ATOM 173 CA TYR A 14 -3.109 -9.030 5.956 1.00 0.00 C ATOM 174 C TYR A 14 -3.565 -7.855 6.825 1.00 0.00 C ATOM 175 O TYR A 14 -4.738 -7.555 6.914 1.00 0.00 O ATOM 176 CB TYR A 14 -2.570 -10.144 6.852 1.00 0.00 C ATOM 177 CG TYR A 14 -2.803 -11.480 6.189 1.00 0.00 C ATOM 178 CD1 TYR A 14 -1.858 -11.991 5.291 1.00 0.00 C ATOM 179 CD2 TYR A 14 -3.964 -12.208 6.471 1.00 0.00 C ATOM 180 CE1 TYR A 14 -2.076 -13.228 4.676 1.00 0.00 C ATOM 181 CE2 TYR A 14 -4.183 -13.444 5.856 1.00 0.00 C ATOM 182 CZ TYR A 14 -3.239 -13.955 4.959 1.00 0.00 C ATOM 183 OH TYR A 14 -3.454 -15.176 4.351 1.00 0.00 O ATOM 0 H TYR A 14 -1.269 -9.243 4.896 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.957 -9.400 5.379 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.505 -9.997 7.033 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.065 -10.116 7.823 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.961 -11.430 5.073 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.692 -11.814 7.165 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.348 -13.622 3.983 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.080 -14.004 6.073 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.307 -15.548 4.658 1.00 0.00 H new ATOM 193 N GLN A 15 -2.647 -7.186 7.469 1.00 0.00 N ATOM 194 CA GLN A 15 -3.026 -6.037 8.328 1.00 0.00 C ATOM 195 C GLN A 15 -3.533 -4.886 7.457 1.00 0.00 C ATOM 196 O GLN A 15 -4.493 -4.219 7.789 1.00 0.00 O ATOM 197 CB GLN A 15 -1.790 -5.588 9.101 1.00 0.00 C ATOM 198 CG GLN A 15 -1.788 -6.241 10.482 1.00 0.00 C ATOM 199 CD GLN A 15 -1.499 -5.184 11.548 1.00 0.00 C ATOM 200 OE1 GLN A 15 -1.687 -4.006 11.320 1.00 0.00 O ATOM 201 NE2 GLN A 15 -1.045 -5.559 12.712 1.00 0.00 N ATOM 0 H GLN A 15 -1.648 -7.390 7.434 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.817 -6.330 9.019 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.887 -5.863 8.556 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.784 -4.503 9.200 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.752 -6.712 10.674 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.035 -7.028 10.522 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.887 -6.548 12.903 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.848 -4.863 13.431 1.00 0.00 H new ATOM 210 N LEU A 16 -2.893 -4.644 6.346 1.00 0.00 N ATOM 211 CA LEU A 16 -3.334 -3.534 5.454 1.00 0.00 C ATOM 212 C LEU A 16 -4.753 -3.808 4.945 1.00 0.00 C ATOM 213 O LEU A 16 -5.407 -2.936 4.410 1.00 0.00 O ATOM 214 CB LEU A 16 -2.377 -3.431 4.261 1.00 0.00 C ATOM 215 CG LEU A 16 -1.345 -2.328 4.510 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.823 -2.418 5.947 1.00 0.00 C ATOM 217 CD2 LEU A 16 -0.177 -2.500 3.537 1.00 0.00 C ATOM 0 H LEU A 16 -2.082 -5.168 6.017 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.327 -2.599 6.013 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.872 -4.384 4.106 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.938 -3.216 3.352 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.814 -1.356 4.358 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.089 -1.630 6.117 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.653 -2.298 6.644 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.355 -3.390 6.104 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.560 -1.716 3.711 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.286 -3.475 3.693 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.544 -2.432 2.513 1.00 0.00 H new ATOM 229 N GLU A 17 -5.233 -5.014 5.101 1.00 0.00 N ATOM 230 CA GLU A 17 -6.606 -5.341 4.617 1.00 0.00 C ATOM 231 C GLU A 17 -7.641 -4.509 5.378 1.00 0.00 C ATOM 232 O GLU A 17 -8.687 -4.176 4.857 1.00 0.00 O ATOM 233 CB GLU A 17 -6.891 -6.824 4.846 1.00 0.00 C ATOM 234 CG GLU A 17 -6.300 -7.644 3.698 1.00 0.00 C ATOM 235 CD GLU A 17 -7.068 -8.960 3.564 1.00 0.00 C ATOM 236 OE1 GLU A 17 -8.139 -9.059 4.139 1.00 0.00 O ATOM 237 OE2 GLU A 17 -6.571 -9.847 2.889 1.00 0.00 O ATOM 0 H GLU A 17 -4.734 -5.786 5.542 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.669 -5.113 3.553 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.461 -7.145 5.795 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.966 -6.992 4.911 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.358 -7.080 2.767 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.245 -7.844 3.885 1.00 0.00 H new ATOM 244 N ASN A 18 -7.363 -4.174 6.606 1.00 0.00 N ATOM 245 CA ASN A 18 -8.335 -3.370 7.399 1.00 0.00 C ATOM 246 C ASN A 18 -8.665 -2.079 6.650 1.00 0.00 C ATOM 247 O ASN A 18 -9.666 -1.439 6.905 1.00 0.00 O ATOM 248 CB ASN A 18 -7.717 -3.025 8.751 1.00 0.00 C ATOM 249 CG ASN A 18 -8.820 -2.612 9.727 1.00 0.00 C ATOM 250 OD1 ASN A 18 -9.985 -2.863 9.487 1.00 0.00 O ATOM 251 ND2 ASN A 18 -8.502 -1.986 10.828 1.00 0.00 N ATOM 0 H ASN A 18 -6.504 -4.422 7.096 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.248 -3.946 7.547 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.173 -3.884 9.143 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.996 -2.216 8.637 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.231 -1.708 11.485 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.525 -1.775 11.031 1.00 0.00 H new ATOM 258 N TYR A 19 -7.824 -1.685 5.736 1.00 0.00 N ATOM 259 CA TYR A 19 -8.081 -0.427 4.978 1.00 0.00 C ATOM 260 C TYR A 19 -9.059 -0.687 3.828 1.00 0.00 C ATOM 261 O TYR A 19 -9.827 0.177 3.453 1.00 0.00 O ATOM 262 CB TYR A 19 -6.764 0.103 4.409 1.00 0.00 C ATOM 263 CG TYR A 19 -5.883 0.578 5.538 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.146 1.800 6.166 1.00 0.00 C ATOM 265 CD2 TYR A 19 -4.799 -0.204 5.956 1.00 0.00 C ATOM 266 CE1 TYR A 19 -5.328 2.241 7.211 1.00 0.00 C ATOM 267 CE2 TYR A 19 -3.982 0.235 7.001 1.00 0.00 C ATOM 268 CZ TYR A 19 -4.244 1.459 7.630 1.00 0.00 C ATOM 269 OH TYR A 19 -3.437 1.893 8.661 1.00 0.00 O ATOM 0 H TYR A 19 -6.969 -2.179 5.480 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.516 0.308 5.655 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.258 -0.680 3.844 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.958 0.922 3.716 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.982 2.403 5.843 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.594 -1.147 5.470 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.532 3.185 7.695 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.148 -0.370 7.324 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.733 1.231 8.826 1.00 0.00 H new ATOM 279 N CYS A 20 -9.039 -1.861 3.259 1.00 0.00 N ATOM 280 CA CYS A 20 -9.970 -2.148 2.131 1.00 0.00 C ATOM 281 C CYS A 20 -11.381 -1.702 2.519 1.00 0.00 C ATOM 282 O CYS A 20 -11.685 -1.486 3.676 1.00 0.00 O ATOM 283 CB CYS A 20 -9.925 -3.657 1.798 1.00 0.00 C ATOM 284 SG CYS A 20 -11.570 -4.320 1.390 1.00 0.00 S ATOM 0 H CYS A 20 -8.423 -2.629 3.524 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.669 -1.597 1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.250 -3.822 0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.516 -4.203 2.648 1.00 0.00 H new ATOM 289 N ASN A 21 -12.240 -1.563 1.551 1.00 0.00 N ATOM 290 CA ASN A 21 -13.635 -1.130 1.840 1.00 0.00 C ATOM 291 C ASN A 21 -14.376 -2.249 2.575 1.00 0.00 C ATOM 292 O ASN A 21 -13.904 -3.373 2.533 1.00 0.00 O ATOM 293 CB ASN A 21 -14.347 -0.826 0.523 1.00 0.00 C ATOM 294 CG ASN A 21 -14.586 -2.129 -0.236 1.00 0.00 C ATOM 295 OD1 ASN A 21 -13.961 -2.328 -1.363 1.00 0.00 O flip ATOM 296 ND2 ASN A 21 -15.343 -2.972 0.198 1.00 0.00 N flip ATOM 0 H ASN A 21 -12.036 -1.731 0.566 1.00 0.00 H new ATOM 0 HA ASN A 21 -13.620 -0.237 2.465 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -15.296 -0.326 0.717 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.745 -0.146 -0.080 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -15.831 -2.814 1.080 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.492 -3.839 -0.319 1.00 0.00 H new ATOM 368 N HIS B 5 10.580 -2.411 0.224 1.00 0.00 N ATOM 369 CA HIS B 5 9.740 -2.022 1.393 1.00 0.00 C ATOM 370 C HIS B 5 8.678 -1.016 0.949 1.00 0.00 C ATOM 371 O HIS B 5 8.691 -0.533 -0.164 1.00 0.00 O ATOM 372 CB HIS B 5 10.620 -1.382 2.472 1.00 0.00 C ATOM 373 CG HIS B 5 12.002 -1.977 2.421 1.00 0.00 C ATOM 374 ND1 HIS B 5 13.065 -1.322 1.820 1.00 0.00 N ATOM 375 CD2 HIS B 5 12.508 -3.162 2.894 1.00 0.00 C ATOM 376 CE1 HIS B 5 14.148 -2.110 1.946 1.00 0.00 C ATOM 377 NE2 HIS B 5 13.865 -3.244 2.593 1.00 0.00 N ATOM 0 HA HIS B 5 9.257 -2.911 1.797 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.672 -0.304 2.320 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.180 -1.544 3.456 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.940 -3.916 3.419 1.00 0.00 H new ATOM 0 HE1 HIS B 5 15.128 -1.856 1.570 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.505 -4.006 2.818 1.00 0.00 H new ATOM 385 N LEU B 6 7.758 -0.695 1.817 1.00 0.00 N ATOM 386 CA LEU B 6 6.692 0.281 1.457 1.00 0.00 C ATOM 387 C LEU B 6 7.196 1.705 1.706 1.00 0.00 C ATOM 388 O LEU B 6 7.011 2.264 2.767 1.00 0.00 O ATOM 389 CB LEU B 6 5.455 0.003 2.316 1.00 0.00 C ATOM 390 CG LEU B 6 5.170 -1.500 2.310 1.00 0.00 C ATOM 391 CD1 LEU B 6 3.849 -1.775 3.029 1.00 0.00 C ATOM 392 CD2 LEU B 6 5.078 -1.995 0.865 1.00 0.00 C ATOM 0 H LEU B 6 7.699 -1.069 2.764 1.00 0.00 H new ATOM 0 HA LEU B 6 6.433 0.179 0.403 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.619 0.351 3.336 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.596 0.550 1.927 1.00 0.00 H new ATOM 0 HG LEU B 6 5.976 -2.024 2.824 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.648 -2.846 3.024 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.915 -1.423 4.059 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.041 -1.252 2.518 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.875 -3.066 0.859 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.273 -1.470 0.351 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.021 -1.802 0.354 1.00 0.00 H new ATOM 404 N CYS B 7 7.839 2.292 0.729 1.00 0.00 N ATOM 405 CA CYS B 7 8.361 3.675 0.905 1.00 0.00 C ATOM 406 C CYS B 7 8.439 4.367 -0.459 1.00 0.00 C ATOM 407 O CYS B 7 8.338 3.737 -1.492 1.00 0.00 O ATOM 408 CB CYS B 7 9.755 3.612 1.527 1.00 0.00 C ATOM 409 SG CYS B 7 9.860 4.789 2.898 1.00 0.00 S ATOM 0 H CYS B 7 8.024 1.871 -0.182 1.00 0.00 H new ATOM 0 HA CYS B 7 7.695 4.238 1.559 1.00 0.00 H new ATOM 0 HB2 CYS B 7 9.960 2.603 1.884 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.510 3.844 0.776 1.00 0.00 H new ATOM 414 N GLY B 8 8.617 5.661 -0.469 1.00 0.00 N ATOM 415 CA GLY B 8 8.700 6.392 -1.765 1.00 0.00 C ATOM 416 C GLY B 8 7.321 6.419 -2.427 1.00 0.00 C ATOM 417 O GLY B 8 7.200 6.398 -3.635 1.00 0.00 O ATOM 0 H GLY B 8 8.708 6.242 0.364 1.00 0.00 H new ATOM 0 HA2 GLY B 8 9.055 7.409 -1.599 1.00 0.00 H new ATOM 0 HA3 GLY B 8 9.421 5.906 -2.423 1.00 0.00 H new ATOM 421 N SER B 9 6.278 6.460 -1.642 1.00 0.00 N ATOM 422 CA SER B 9 4.907 6.485 -2.223 1.00 0.00 C ATOM 423 C SER B 9 4.645 5.165 -2.950 1.00 0.00 C ATOM 424 O SER B 9 4.094 5.138 -4.032 1.00 0.00 O ATOM 425 CB SER B 9 4.790 7.645 -3.212 1.00 0.00 C ATOM 426 OG SER B 9 3.947 8.648 -2.661 1.00 0.00 O ATOM 0 H SER B 9 6.317 6.477 -0.623 1.00 0.00 H new ATOM 0 HA SER B 9 4.175 6.617 -1.426 1.00 0.00 H new ATOM 0 HB2 SER B 9 5.776 8.058 -3.424 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.383 7.291 -4.159 1.00 0.00 H new ATOM 0 HG SER B 9 3.871 9.394 -3.292 1.00 0.00 H new ATOM 432 N GLU B 10 5.041 4.069 -2.364 1.00 0.00 N ATOM 433 CA GLU B 10 4.823 2.752 -3.017 1.00 0.00 C ATOM 434 C GLU B 10 3.802 1.941 -2.203 1.00 0.00 C ATOM 435 O GLU B 10 3.420 0.852 -2.583 1.00 0.00 O ATOM 436 CB GLU B 10 6.178 2.024 -3.117 1.00 0.00 C ATOM 437 CG GLU B 10 6.204 0.800 -2.208 1.00 0.00 C ATOM 438 CD GLU B 10 7.536 0.066 -2.372 1.00 0.00 C ATOM 439 OE1 GLU B 10 8.527 0.729 -2.630 1.00 0.00 O ATOM 440 OE2 GLU B 10 7.543 -1.146 -2.236 1.00 0.00 O ATOM 0 H GLU B 10 5.508 4.031 -1.458 1.00 0.00 H new ATOM 0 HA GLU B 10 4.421 2.878 -4.022 1.00 0.00 H new ATOM 0 HB2 GLU B 10 6.357 1.720 -4.148 1.00 0.00 H new ATOM 0 HB3 GLU B 10 6.983 2.705 -2.841 1.00 0.00 H new ATOM 0 HG2 GLU B 10 6.070 1.103 -1.170 1.00 0.00 H new ATOM 0 HG3 GLU B 10 5.377 0.134 -2.455 1.00 0.00 H new ATOM 447 N LEU B 11 3.362 2.461 -1.089 1.00 0.00 N ATOM 448 CA LEU B 11 2.374 1.712 -0.260 1.00 0.00 C ATOM 449 C LEU B 11 1.040 1.620 -1.003 1.00 0.00 C ATOM 450 O LEU B 11 0.162 0.871 -0.624 1.00 0.00 O ATOM 451 CB LEU B 11 2.165 2.434 1.072 1.00 0.00 C ATOM 452 CG LEU B 11 1.257 1.591 1.973 1.00 0.00 C ATOM 453 CD1 LEU B 11 1.875 0.206 2.178 1.00 0.00 C ATOM 454 CD2 LEU B 11 1.105 2.284 3.329 1.00 0.00 C ATOM 0 H LEU B 11 3.643 3.369 -0.718 1.00 0.00 H new ATOM 0 HA LEU B 11 2.754 0.708 -0.073 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.125 2.603 1.561 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.718 3.413 0.901 1.00 0.00 H new ATOM 0 HG LEU B 11 0.280 1.484 1.503 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.226 -0.391 2.819 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.986 -0.289 1.213 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.853 0.310 2.648 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.459 1.687 3.973 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.084 2.390 3.795 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.663 3.270 3.186 1.00 0.00 H new ATOM 466 N VAL B 12 0.878 2.370 -2.058 1.00 0.00 N ATOM 467 CA VAL B 12 -0.403 2.311 -2.814 1.00 0.00 C ATOM 468 C VAL B 12 -0.490 0.953 -3.524 1.00 0.00 C ATOM 469 O VAL B 12 -1.544 0.356 -3.619 1.00 0.00 O ATOM 470 CB VAL B 12 -0.450 3.485 -3.818 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.513 2.984 -5.267 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.687 4.339 -3.530 1.00 0.00 C ATOM 0 H VAL B 12 1.574 3.018 -2.427 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.259 2.406 -2.145 1.00 0.00 H new ATOM 0 HB VAL B 12 0.461 4.072 -3.700 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.545 3.836 -5.946 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.369 2.382 -5.482 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.408 2.378 -5.404 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.728 5.170 -4.234 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.584 3.728 -3.637 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.632 4.728 -2.513 1.00 0.00 H new ATOM 482 N GLU B 13 0.617 0.462 -4.013 1.00 0.00 N ATOM 483 CA GLU B 13 0.609 -0.855 -4.706 1.00 0.00 C ATOM 484 C GLU B 13 0.343 -1.958 -3.682 1.00 0.00 C ATOM 485 O GLU B 13 -0.437 -2.859 -3.909 1.00 0.00 O ATOM 486 CB GLU B 13 1.969 -1.092 -5.359 1.00 0.00 C ATOM 487 CG GLU B 13 1.818 -2.083 -6.514 1.00 0.00 C ATOM 488 CD GLU B 13 2.668 -1.622 -7.699 1.00 0.00 C ATOM 489 OE1 GLU B 13 3.840 -1.351 -7.492 1.00 0.00 O ATOM 490 OE2 GLU B 13 2.133 -1.546 -8.793 1.00 0.00 O ATOM 0 H GLU B 13 1.528 0.919 -3.961 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.169 -0.864 -5.469 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.377 -0.150 -5.726 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.674 -1.480 -4.624 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.129 -3.078 -6.196 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.772 -2.155 -6.810 1.00 0.00 H new ATOM 497 N ALA B 14 0.982 -1.887 -2.550 1.00 0.00 N ATOM 498 CA ALA B 14 0.762 -2.922 -1.505 1.00 0.00 C ATOM 499 C ALA B 14 -0.719 -2.935 -1.134 1.00 0.00 C ATOM 500 O ALA B 14 -1.332 -3.976 -1.009 1.00 0.00 O ATOM 501 CB ALA B 14 1.596 -2.585 -0.268 1.00 0.00 C ATOM 0 H ALA B 14 1.648 -1.155 -2.303 1.00 0.00 H new ATOM 0 HA ALA B 14 1.060 -3.901 -1.881 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.434 -3.344 0.498 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.652 -2.560 -0.537 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.297 -1.611 0.118 1.00 0.00 H new ATOM 507 N LEU B 15 -1.296 -1.780 -0.956 1.00 0.00 N ATOM 508 CA LEU B 15 -2.736 -1.706 -0.592 1.00 0.00 C ATOM 509 C LEU B 15 -3.595 -2.300 -1.712 1.00 0.00 C ATOM 510 O LEU B 15 -4.723 -2.693 -1.496 1.00 0.00 O ATOM 511 CB LEU B 15 -3.123 -0.245 -0.376 1.00 0.00 C ATOM 512 CG LEU B 15 -2.717 0.186 1.029 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.210 1.630 0.995 1.00 0.00 C ATOM 514 CD2 LEU B 15 -3.936 0.092 1.947 1.00 0.00 C ATOM 0 H LEU B 15 -0.828 -0.879 -1.048 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.905 -2.275 0.322 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.632 0.386 -1.117 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.197 -0.119 -0.511 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.924 -0.463 1.401 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.920 1.938 2.000 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.348 1.697 0.332 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.001 2.285 0.629 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.657 0.398 2.955 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.724 0.747 1.574 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.298 -0.936 1.967 1.00 0.00 H new ATOM 526 N GLU B 16 -3.079 -2.368 -2.910 1.00 0.00 N ATOM 527 CA GLU B 16 -3.882 -2.941 -4.028 1.00 0.00 C ATOM 528 C GLU B 16 -4.267 -4.382 -3.682 1.00 0.00 C ATOM 529 O GLU B 16 -5.258 -4.903 -4.154 1.00 0.00 O ATOM 530 CB GLU B 16 -3.056 -2.924 -5.314 1.00 0.00 C ATOM 531 CG GLU B 16 -2.949 -1.489 -5.833 1.00 0.00 C ATOM 532 CD GLU B 16 -3.891 -1.304 -7.024 1.00 0.00 C ATOM 533 OE1 GLU B 16 -3.596 -1.847 -8.077 1.00 0.00 O ATOM 534 OE2 GLU B 16 -4.891 -0.625 -6.864 1.00 0.00 O ATOM 0 H GLU B 16 -2.142 -2.054 -3.162 1.00 0.00 H new ATOM 0 HA GLU B 16 -4.784 -2.346 -4.175 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -2.062 -3.329 -5.125 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -3.522 -3.560 -6.066 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -3.205 -0.785 -5.041 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -1.923 -1.275 -6.131 1.00 0.00 H new ATOM 541 N LEU B 17 -3.493 -5.024 -2.852 1.00 0.00 N ATOM 542 CA LEU B 17 -3.805 -6.428 -2.457 1.00 0.00 C ATOM 543 C LEU B 17 -4.851 -6.408 -1.340 1.00 0.00 C ATOM 544 O LEU B 17 -5.595 -7.348 -1.147 1.00 0.00 O ATOM 545 CB LEU B 17 -2.532 -7.094 -1.942 1.00 0.00 C ATOM 546 CG LEU B 17 -2.562 -8.597 -2.233 1.00 0.00 C ATOM 547 CD1 LEU B 17 -1.486 -9.297 -1.400 1.00 0.00 C ATOM 548 CD2 LEU B 17 -3.936 -9.165 -1.869 1.00 0.00 C ATOM 0 H LEU B 17 -2.652 -4.634 -2.427 1.00 0.00 H new ATOM 0 HA LEU B 17 -4.189 -6.981 -3.314 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.660 -6.643 -2.416 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -2.434 -6.926 -0.869 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.371 -8.764 -3.293 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.506 -10.367 -1.606 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.506 -8.896 -1.660 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.678 -9.128 -0.341 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -3.954 -10.235 -2.077 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -4.130 -8.998 -0.809 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -4.704 -8.667 -2.461 1.00 0.00 H new ATOM 560 N VAL B 18 -4.902 -5.335 -0.602 1.00 0.00 N ATOM 561 CA VAL B 18 -5.881 -5.226 0.510 1.00 0.00 C ATOM 562 C VAL B 18 -7.270 -5.616 0.016 1.00 0.00 C ATOM 563 O VAL B 18 -7.719 -6.730 0.200 1.00 0.00 O ATOM 564 CB VAL B 18 -5.899 -3.780 1.010 1.00 0.00 C ATOM 565 CG1 VAL B 18 -7.119 -3.552 1.903 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.625 -3.511 1.808 1.00 0.00 C ATOM 0 H VAL B 18 -4.300 -4.521 -0.725 1.00 0.00 H new ATOM 0 HA VAL B 18 -5.594 -5.896 1.321 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.952 -3.103 0.158 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -7.125 -2.520 2.255 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -8.028 -3.746 1.334 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -7.075 -4.227 2.758 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.631 -2.482 2.167 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.577 -4.192 2.658 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.756 -3.667 1.169 1.00 0.00 H new ATOM 576 N CYS B 19 -7.955 -4.705 -0.611 1.00 0.00 N ATOM 577 CA CYS B 19 -9.318 -5.017 -1.118 1.00 0.00 C ATOM 578 C CYS B 19 -9.200 -5.672 -2.496 1.00 0.00 C ATOM 579 O CYS B 19 -9.658 -6.777 -2.711 1.00 0.00 O ATOM 580 CB CYS B 19 -10.126 -3.722 -1.229 1.00 0.00 C ATOM 581 SG CYS B 19 -11.800 -3.993 -0.594 1.00 0.00 S ATOM 0 H CYS B 19 -7.630 -3.756 -0.795 1.00 0.00 H new ATOM 0 HA CYS B 19 -9.823 -5.698 -0.433 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.637 -2.927 -0.666 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -10.169 -3.396 -2.268 1.00 0.00 H new ATOM 586 N GLY B 20 -8.574 -5.005 -3.423 1.00 0.00 N ATOM 587 CA GLY B 20 -8.406 -5.585 -4.786 1.00 0.00 C ATOM 588 C GLY B 20 -9.766 -5.947 -5.380 1.00 0.00 C ATOM 589 O GLY B 20 -9.857 -6.688 -6.338 1.00 0.00 O ATOM 0 H GLY B 20 -8.169 -4.078 -3.296 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.898 -4.870 -5.433 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.776 -6.473 -4.736 1.00 0.00 H new ATOM 593 N GLU B 21 -10.820 -5.423 -4.831 1.00 0.00 N ATOM 594 CA GLU B 21 -12.169 -5.730 -5.376 1.00 0.00 C ATOM 595 C GLU B 21 -12.875 -4.415 -5.694 1.00 0.00 C ATOM 596 O GLU B 21 -13.095 -4.073 -6.839 1.00 0.00 O ATOM 597 CB GLU B 21 -12.977 -6.511 -4.337 1.00 0.00 C ATOM 598 CG GLU B 21 -13.547 -7.778 -4.979 1.00 0.00 C ATOM 599 CD GLU B 21 -14.777 -8.241 -4.196 1.00 0.00 C ATOM 600 OE1 GLU B 21 -15.794 -7.571 -4.278 1.00 0.00 O ATOM 601 OE2 GLU B 21 -14.682 -9.258 -3.528 1.00 0.00 O ATOM 0 H GLU B 21 -10.808 -4.795 -4.028 1.00 0.00 H new ATOM 0 HA GLU B 21 -12.079 -6.332 -6.280 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -12.343 -6.774 -3.490 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -13.786 -5.892 -3.949 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -13.817 -7.582 -6.017 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -12.792 -8.564 -4.988 1.00 0.00 H new ATOM 608 N ARG B 22 -13.213 -3.669 -4.685 1.00 0.00 N ATOM 609 CA ARG B 22 -13.887 -2.361 -4.912 1.00 0.00 C ATOM 610 C ARG B 22 -12.859 -1.242 -4.744 1.00 0.00 C ATOM 611 O ARG B 22 -12.977 -0.179 -5.321 1.00 0.00 O ATOM 612 CB ARG B 22 -15.017 -2.180 -3.896 1.00 0.00 C ATOM 613 CG ARG B 22 -16.303 -1.782 -4.622 1.00 0.00 C ATOM 614 CD ARG B 22 -17.503 -2.345 -3.861 1.00 0.00 C ATOM 615 NE ARG B 22 -17.786 -3.730 -4.330 1.00 0.00 N ATOM 616 CZ ARG B 22 -18.554 -4.517 -3.625 1.00 0.00 C ATOM 617 NH1 ARG B 22 -19.072 -4.097 -2.502 1.00 0.00 N ATOM 618 NH2 ARG B 22 -18.802 -5.728 -4.043 1.00 0.00 N ATOM 0 H ARG B 22 -13.052 -3.908 -3.707 1.00 0.00 H new ATOM 0 HA ARG B 22 -14.307 -2.330 -5.917 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -15.172 -3.105 -3.341 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -14.746 -1.414 -3.169 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -16.376 -0.697 -4.689 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -16.292 -2.164 -5.643 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -17.299 -2.347 -2.790 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -18.376 -1.711 -4.018 1.00 0.00 H new ATOM 0 HE ARG B 22 -17.379 -4.065 -5.203 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -18.877 -3.151 -2.173 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -19.671 -4.715 -1.954 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -18.396 -6.058 -4.919 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -19.401 -6.344 -3.494 1.00 0.00 H new ATOM 632 N GLY B 23 -11.852 -1.480 -3.950 1.00 0.00 N ATOM 633 CA GLY B 23 -10.806 -0.443 -3.726 1.00 0.00 C ATOM 634 C GLY B 23 -10.674 -0.175 -2.227 1.00 0.00 C ATOM 635 O GLY B 23 -11.480 -0.619 -1.433 1.00 0.00 O ATOM 0 H GLY B 23 -11.708 -2.354 -3.444 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.852 -0.778 -4.133 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.070 0.476 -4.250 1.00 0.00 H new ATOM 639 N PHE B 24 -9.665 0.548 -1.834 1.00 0.00 N ATOM 640 CA PHE B 24 -9.481 0.847 -0.385 1.00 0.00 C ATOM 641 C PHE B 24 -9.796 2.320 -0.125 1.00 0.00 C ATOM 642 O PHE B 24 -10.254 3.031 -0.998 1.00 0.00 O ATOM 643 CB PHE B 24 -8.031 0.565 0.022 1.00 0.00 C ATOM 644 CG PHE B 24 -7.114 0.856 -1.141 1.00 0.00 C ATOM 645 CD1 PHE B 24 -7.166 2.098 -1.784 1.00 0.00 C ATOM 646 CD2 PHE B 24 -6.212 -0.119 -1.579 1.00 0.00 C ATOM 647 CE1 PHE B 24 -6.317 2.364 -2.862 1.00 0.00 C ATOM 648 CE2 PHE B 24 -5.363 0.146 -2.657 1.00 0.00 C ATOM 649 CZ PHE B 24 -5.415 1.387 -3.300 1.00 0.00 C ATOM 0 H PHE B 24 -8.958 0.946 -2.453 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.152 0.217 0.198 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.756 1.181 0.878 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.925 -0.475 0.331 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.863 2.851 -1.447 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.172 -1.078 -1.084 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.357 3.323 -3.357 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.667 -0.608 -2.994 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.760 1.591 -4.134 1.00 0.00 H new ATOM 659 N PHE B 25 -9.546 2.785 1.066 1.00 0.00 N ATOM 660 CA PHE B 25 -9.820 4.213 1.383 1.00 0.00 C ATOM 661 C PHE B 25 -8.495 4.969 1.469 1.00 0.00 C ATOM 662 O PHE B 25 -8.117 5.463 2.513 1.00 0.00 O ATOM 663 CB PHE B 25 -10.552 4.307 2.721 1.00 0.00 C ATOM 664 CG PHE B 25 -12.019 4.032 2.513 1.00 0.00 C ATOM 665 CD1 PHE B 25 -12.427 2.895 1.808 1.00 0.00 C ATOM 666 CD2 PHE B 25 -12.973 4.918 3.023 1.00 0.00 C ATOM 667 CE1 PHE B 25 -13.791 2.642 1.614 1.00 0.00 C ATOM 668 CE2 PHE B 25 -14.337 4.667 2.831 1.00 0.00 C ATOM 669 CZ PHE B 25 -14.746 3.529 2.125 1.00 0.00 C ATOM 0 H PHE B 25 -9.163 2.236 1.836 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.442 4.651 0.602 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.134 3.590 3.427 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.415 5.298 3.154 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.690 2.212 1.413 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -12.657 5.797 3.566 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -14.106 1.763 1.071 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -15.073 5.351 3.227 1.00 0.00 H new ATOM 0 HZ PHE B 25 -15.798 3.336 1.975 1.00 0.00 H new ATOM 679 N TYR B 26 -7.783 5.057 0.378 1.00 0.00 N ATOM 680 CA TYR B 26 -6.476 5.773 0.396 1.00 0.00 C ATOM 681 C TYR B 26 -6.714 7.282 0.317 1.00 0.00 C ATOM 682 O TYR B 26 -6.508 7.900 -0.709 1.00 0.00 O ATOM 683 CB TYR B 26 -5.630 5.331 -0.801 1.00 0.00 C ATOM 684 CG TYR B 26 -4.172 5.504 -0.469 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.716 6.707 0.080 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.275 4.457 -0.706 1.00 0.00 C ATOM 687 CE1 TYR B 26 -2.365 6.865 0.393 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.920 4.613 -0.393 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.464 5.818 0.157 1.00 0.00 C ATOM 690 OH TYR B 26 -0.128 5.974 0.467 1.00 0.00 O ATOM 0 H TYR B 26 -8.050 4.664 -0.525 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.951 5.535 1.321 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.839 4.289 -1.044 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.887 5.921 -1.681 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.410 7.514 0.262 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.628 3.529 -1.130 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.014 7.794 0.817 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.227 3.805 -0.575 1.00 0.00 H new ATOM 0 HH TYR B 26 0.062 5.540 1.325 1.00 0.00 H new