USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 343 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 6 THR OG1 : rot -24:sc= 0.77 USER MOD Single : A 10 HIS : no HD1:sc= -0.421 K(o=-0.42,f=-1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0.491 K(o=0.49,f=-8.2!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -39:sc= 0.577 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 42:sc= 0.361 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc=-0.00086 (180deg=-0.00086) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -9.539 -2.342 -9.737 1.00 0.00 N ATOM 2 CA THR A 6 -9.878 -2.107 -8.309 1.00 0.00 C ATOM 3 C THR A 6 -8.667 -1.608 -7.529 1.00 0.00 C ATOM 4 O THR A 6 -7.524 -1.853 -7.915 1.00 0.00 O ATOM 5 CB THR A 6 -10.391 -3.418 -7.710 1.00 0.00 C ATOM 6 OG1 THR A 6 -9.820 -4.530 -8.375 1.00 0.00 O ATOM 7 CG2 THR A 6 -11.895 -3.561 -7.784 1.00 0.00 C ATOM 0 HA THR A 6 -10.647 -1.337 -8.245 1.00 0.00 H new ATOM 0 HB THR A 6 -10.096 -3.391 -6.661 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.546 -4.266 -9.278 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.192 -4.512 -7.342 1.00 0.00 H new ATOM 0 HG22 THR A 6 -12.366 -2.744 -7.237 1.00 0.00 H new ATOM 0 HG23 THR A 6 -12.213 -3.530 -8.826 1.00 0.00 H new ATOM 15 N CYS A 7 -8.923 -0.907 -6.429 1.00 0.00 N ATOM 16 CA CYS A 7 -7.853 -0.372 -5.595 1.00 0.00 C ATOM 17 C CYS A 7 -7.902 -0.967 -4.196 1.00 0.00 C ATOM 18 O CYS A 7 -8.950 -0.995 -3.551 1.00 0.00 O ATOM 19 CB CYS A 7 -7.943 1.154 -5.520 1.00 0.00 C ATOM 20 SG CYS A 7 -6.932 2.019 -6.765 1.00 0.00 S ATOM 0 H CYS A 7 -9.863 -0.696 -6.094 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.903 -0.647 -6.052 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.984 1.453 -5.642 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.633 1.477 -4.526 1.00 0.00 H new ATOM 25 N ILE A 8 -6.753 -1.447 -3.744 1.00 0.00 N ATOM 26 CA ILE A 8 -6.632 -2.054 -2.435 1.00 0.00 C ATOM 27 C ILE A 8 -6.525 -0.993 -1.340 1.00 0.00 C ATOM 28 O ILE A 8 -6.306 0.186 -1.623 1.00 0.00 O ATOM 29 CB ILE A 8 -5.402 -2.992 -2.407 1.00 0.00 C ATOM 30 CG1 ILE A 8 -5.820 -4.402 -2.001 1.00 0.00 C ATOM 31 CG2 ILE A 8 -4.310 -2.459 -1.490 1.00 0.00 C ATOM 32 CD1 ILE A 8 -5.444 -5.452 -3.023 1.00 0.00 C ATOM 0 H ILE A 8 -5.883 -1.425 -4.276 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.532 -2.638 -2.240 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.986 -3.030 -3.414 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.356 -4.651 -1.046 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.899 -4.424 -1.847 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.463 -3.145 -1.496 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.986 -1.479 -1.841 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.698 -2.371 -0.475 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.769 -6.432 -2.674 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.929 -5.226 -3.973 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.363 -5.456 -3.160 1.00 0.00 H new ATOM 44 N GLY A 9 -6.678 -1.420 -0.091 1.00 0.00 N ATOM 45 CA GLY A 9 -6.595 -0.498 1.025 1.00 0.00 C ATOM 46 C GLY A 9 -5.264 -0.581 1.747 1.00 0.00 C ATOM 47 O GLY A 9 -4.337 0.168 1.441 1.00 0.00 O ATOM 0 H GLY A 9 -6.858 -2.390 0.168 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.746 0.519 0.664 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.400 -0.710 1.728 1.00 0.00 H new ATOM 51 N HIS A 10 -5.171 -1.494 2.709 1.00 0.00 N ATOM 52 CA HIS A 10 -3.942 -1.672 3.476 1.00 0.00 C ATOM 53 C HIS A 10 -3.887 -3.060 4.104 1.00 0.00 C ATOM 54 O HIS A 10 -4.854 -3.516 4.713 1.00 0.00 O ATOM 55 CB HIS A 10 -3.839 -0.602 4.564 1.00 0.00 C ATOM 56 CG HIS A 10 -4.934 -0.676 5.582 1.00 0.00 C ATOM 57 ND1 HIS A 10 -6.272 -0.620 5.254 1.00 0.00 N ATOM 58 CD2 HIS A 10 -4.885 -0.804 6.930 1.00 0.00 C ATOM 59 CE1 HIS A 10 -6.998 -0.708 6.354 1.00 0.00 C ATOM 60 NE2 HIS A 10 -6.180 -0.822 7.384 1.00 0.00 N ATOM 0 H HIS A 10 -5.930 -2.121 2.976 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.098 -1.570 2.793 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.878 -0.700 5.069 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.855 0.383 4.096 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.993 -0.878 7.535 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -8.077 -0.690 6.403 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.465 -0.909 8.360 1.00 0.00 H new ATOM 69 N TYR A 11 -2.747 -3.728 3.952 1.00 0.00 N ATOM 70 CA TYR A 11 -2.564 -5.064 4.503 1.00 0.00 C ATOM 71 C TYR A 11 -3.595 -6.031 3.931 1.00 0.00 C ATOM 72 O TYR A 11 -4.339 -6.675 4.672 1.00 0.00 O ATOM 73 CB TYR A 11 -2.663 -5.026 6.028 1.00 0.00 C ATOM 74 CG TYR A 11 -1.551 -4.241 6.683 1.00 0.00 C ATOM 75 CD1 TYR A 11 -1.589 -2.854 6.731 1.00 0.00 C ATOM 76 CD2 TYR A 11 -0.460 -4.888 7.250 1.00 0.00 C ATOM 77 CE1 TYR A 11 -0.572 -2.132 7.327 1.00 0.00 C ATOM 78 CE2 TYR A 11 0.561 -4.174 7.847 1.00 0.00 C ATOM 79 CZ TYR A 11 0.500 -2.797 7.883 1.00 0.00 C ATOM 80 OH TYR A 11 1.515 -2.082 8.477 1.00 0.00 O ATOM 0 H TYR A 11 -1.936 -3.364 3.451 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.571 -5.417 4.223 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.621 -4.590 6.312 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.651 -6.047 6.411 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.427 -2.330 6.295 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.409 -5.966 7.224 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.617 -1.053 7.357 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.403 -4.692 8.283 1.00 0.00 H new ATOM 0 HH TYR A 11 2.193 -2.700 8.820 1.00 0.00 H new ATOM 90 N GLN A 12 -3.633 -6.125 2.608 1.00 0.00 N ATOM 91 CA GLN A 12 -4.574 -7.012 1.933 1.00 0.00 C ATOM 92 C GLN A 12 -3.845 -8.190 1.294 1.00 0.00 C ATOM 93 O GLN A 12 -2.621 -8.182 1.176 1.00 0.00 O ATOM 94 CB GLN A 12 -5.357 -6.239 0.870 1.00 0.00 C ATOM 95 CG GLN A 12 -6.769 -5.875 1.300 1.00 0.00 C ATOM 96 CD GLN A 12 -7.693 -7.076 1.343 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.241 -8.222 1.348 1.00 0.00 O ATOM 98 NE2 GLN A 12 -8.995 -6.820 1.375 1.00 0.00 N ATOM 0 H GLN A 12 -3.024 -5.599 1.981 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.271 -7.401 2.675 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.815 -5.326 0.623 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.406 -6.837 -0.040 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.736 -5.411 2.286 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.175 -5.134 0.612 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.325 -5.855 1.369 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.665 -7.588 1.405 1.00 0.00 H new ATOM 107 N LYS A 13 -4.606 -9.201 0.887 1.00 0.00 N ATOM 108 CA LYS A 13 -4.030 -10.386 0.263 1.00 0.00 C ATOM 109 C LYS A 13 -3.713 -10.129 -1.207 1.00 0.00 C ATOM 110 O LYS A 13 -4.563 -9.660 -1.962 1.00 0.00 O ATOM 111 CB LYS A 13 -4.990 -11.571 0.388 1.00 0.00 C ATOM 112 CG LYS A 13 -4.804 -12.373 1.667 1.00 0.00 C ATOM 113 CD LYS A 13 -6.074 -13.113 2.049 1.00 0.00 C ATOM 114 CE LYS A 13 -6.263 -13.154 3.556 1.00 0.00 C ATOM 115 NZ LYS A 13 -5.506 -14.274 4.181 1.00 0.00 N ATOM 0 H LYS A 13 -5.622 -9.223 0.978 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.100 -10.622 0.781 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.015 -11.203 0.345 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.852 -12.231 -0.468 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.991 -13.087 1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.513 -11.705 2.478 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.933 -12.626 1.587 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.035 -14.130 1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.936 -12.209 3.989 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.323 -13.260 3.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.662 -14.267 5.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.836 -15.178 3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.491 -14.160 3.984 1.00 0.00 H new ATOM 129 N CYS A 14 -2.482 -10.438 -1.605 1.00 0.00 N ATOM 130 CA CYS A 14 -2.054 -10.239 -2.984 1.00 0.00 C ATOM 131 C CYS A 14 -1.845 -11.575 -3.690 1.00 0.00 C ATOM 132 O CYS A 14 -2.037 -11.685 -4.901 1.00 0.00 O ATOM 133 CB CYS A 14 -0.763 -9.420 -3.028 1.00 0.00 C ATOM 134 SG CYS A 14 -0.392 -8.701 -4.660 1.00 0.00 S ATOM 0 H CYS A 14 -1.765 -10.827 -0.992 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.841 -9.693 -3.504 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.831 -8.616 -2.296 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.069 -10.057 -2.726 1.00 0.00 H new ATOM 139 N VAL A 15 -1.449 -12.588 -2.926 1.00 0.00 N ATOM 140 CA VAL A 15 -1.215 -13.916 -3.480 1.00 0.00 C ATOM 141 C VAL A 15 -2.502 -14.514 -4.040 1.00 0.00 C ATOM 142 O VAL A 15 -2.590 -14.820 -5.228 1.00 0.00 O ATOM 143 CB VAL A 15 -0.638 -14.873 -2.421 1.00 0.00 C ATOM 144 CG1 VAL A 15 -0.215 -16.187 -3.060 1.00 0.00 C ATOM 145 CG2 VAL A 15 0.532 -14.224 -1.695 1.00 0.00 C ATOM 0 H VAL A 15 -1.284 -12.514 -1.922 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.491 -13.798 -4.286 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.417 -15.087 -1.689 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.190 -16.850 -2.295 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.079 -16.659 -3.528 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.547 -15.996 -3.815 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.927 -14.915 -0.950 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.315 -13.978 -2.413 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.194 -13.313 -1.201 1.00 0.00 H new ATOM 155 N ASN A 16 -3.496 -14.678 -3.174 1.00 0.00 N ATOM 156 CA ASN A 16 -4.779 -15.239 -3.581 1.00 0.00 C ATOM 157 C ASN A 16 -5.570 -14.239 -4.418 1.00 0.00 C ATOM 158 O ASN A 16 -6.231 -14.611 -5.388 1.00 0.00 O ATOM 159 CB ASN A 16 -5.594 -15.649 -2.353 1.00 0.00 C ATOM 160 CG ASN A 16 -6.696 -16.632 -2.692 1.00 0.00 C ATOM 161 OD1 ASN A 16 -7.754 -16.248 -3.191 1.00 0.00 O ATOM 162 ND2 ASN A 16 -6.455 -17.910 -2.421 1.00 0.00 N ATOM 0 H ASN A 16 -3.438 -14.431 -2.186 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.583 -16.121 -4.190 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.930 -16.094 -1.612 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.031 -14.760 -1.897 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.161 -18.617 -2.627 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.564 -18.184 -2.007 1.00 0.00 H new ATOM 169 N ALA A 17 -5.498 -12.968 -4.036 1.00 0.00 N ATOM 170 CA ALA A 17 -6.206 -11.914 -4.751 1.00 0.00 C ATOM 171 C ALA A 17 -5.239 -11.046 -5.549 1.00 0.00 C ATOM 172 O ALA A 17 -4.249 -10.548 -5.012 1.00 0.00 O ATOM 173 CB ALA A 17 -7.003 -11.060 -3.776 1.00 0.00 C ATOM 0 H ALA A 17 -4.956 -12.644 -3.235 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.894 -12.384 -5.453 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.527 -10.276 -4.323 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.728 -11.685 -3.253 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.326 -10.606 -3.052 1.00 0.00 H new ATOM 179 N ASP A 18 -5.532 -10.871 -6.832 1.00 0.00 N ATOM 180 CA ASP A 18 -4.688 -10.063 -7.705 1.00 0.00 C ATOM 181 C ASP A 18 -5.248 -8.651 -7.849 1.00 0.00 C ATOM 182 O ASP A 18 -5.206 -8.063 -8.929 1.00 0.00 O ATOM 183 CB ASP A 18 -4.565 -10.721 -9.081 1.00 0.00 C ATOM 184 CG ASP A 18 -3.156 -10.643 -9.635 1.00 0.00 C ATOM 185 OD1 ASP A 18 -2.437 -9.680 -9.296 1.00 0.00 O ATOM 186 OD2 ASP A 18 -2.773 -11.544 -10.410 1.00 0.00 O ATOM 0 H ASP A 18 -6.347 -11.277 -7.291 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.698 -9.996 -7.253 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.867 -11.766 -9.009 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.253 -10.237 -9.775 1.00 0.00 H new ATOM 191 N LYS A 19 -5.773 -8.114 -6.752 1.00 0.00 N ATOM 192 CA LYS A 19 -6.342 -6.771 -6.756 1.00 0.00 C ATOM 193 C LYS A 19 -5.241 -5.712 -6.702 1.00 0.00 C ATOM 194 O LYS A 19 -4.377 -5.753 -5.827 1.00 0.00 O ATOM 195 CB LYS A 19 -7.289 -6.595 -5.568 1.00 0.00 C ATOM 196 CG LYS A 19 -8.733 -6.950 -5.883 1.00 0.00 C ATOM 197 CD LYS A 19 -9.685 -6.387 -4.838 1.00 0.00 C ATOM 198 CE LYS A 19 -11.123 -6.804 -5.110 1.00 0.00 C ATOM 199 NZ LYS A 19 -11.658 -7.684 -4.035 1.00 0.00 N ATOM 0 H LYS A 19 -5.816 -8.588 -5.850 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.901 -6.643 -7.683 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.942 -7.217 -4.743 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.244 -5.560 -5.228 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.998 -6.561 -6.866 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.841 -8.034 -5.929 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.386 -6.733 -3.848 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.616 -5.299 -4.830 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.748 -5.916 -5.197 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.175 -7.325 -6.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.640 -7.946 -4.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.077 -8.544 -3.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.632 -7.178 -3.127 1.00 0.00 H new ATOM 213 N PRO A 20 -5.255 -4.744 -7.638 1.00 0.00 N ATOM 214 CA PRO A 20 -4.249 -3.677 -7.681 1.00 0.00 C ATOM 215 C PRO A 20 -4.148 -2.929 -6.357 1.00 0.00 C ATOM 216 O PRO A 20 -5.133 -2.793 -5.632 1.00 0.00 O ATOM 217 CB PRO A 20 -4.758 -2.745 -8.783 1.00 0.00 C ATOM 218 CG PRO A 20 -5.618 -3.604 -9.643 1.00 0.00 C ATOM 219 CD PRO A 20 -6.246 -4.612 -8.723 1.00 0.00 C ATOM 0 HA PRO A 20 -3.249 -4.068 -7.868 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.323 -1.912 -8.366 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.932 -2.317 -9.352 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.379 -3.011 -10.150 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.029 -4.096 -10.417 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.210 -4.269 -8.348 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.420 -5.563 -9.227 1.00 0.00 H new ATOM 227 N CYS A 21 -2.950 -2.445 -6.047 1.00 0.00 N ATOM 228 CA CYS A 21 -2.720 -1.709 -4.808 1.00 0.00 C ATOM 229 C CYS A 21 -2.628 -0.211 -5.076 1.00 0.00 C ATOM 230 O CYS A 21 -1.624 0.277 -5.595 1.00 0.00 O ATOM 231 CB CYS A 21 -1.440 -2.200 -4.130 1.00 0.00 C ATOM 232 SG CYS A 21 -1.548 -3.900 -3.482 1.00 0.00 S ATOM 0 H CYS A 21 -2.124 -2.549 -6.636 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.565 -1.889 -4.144 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.619 -2.146 -4.845 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.193 -1.525 -3.310 1.00 0.00 H new ATOM 237 N CYS A 22 -3.682 0.514 -4.716 1.00 0.00 N ATOM 238 CA CYS A 22 -3.722 1.958 -4.916 1.00 0.00 C ATOM 239 C CYS A 22 -2.570 2.642 -4.187 1.00 0.00 C ATOM 240 O CYS A 22 -1.741 1.984 -3.559 1.00 0.00 O ATOM 241 CB CYS A 22 -5.059 2.522 -4.431 1.00 0.00 C ATOM 242 SG CYS A 22 -5.976 3.457 -5.697 1.00 0.00 S ATOM 0 H CYS A 22 -4.520 0.125 -4.284 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.618 2.156 -5.983 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.682 1.699 -4.080 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.878 3.172 -3.575 1.00 0.00 H new ATOM 247 N SER A 23 -2.527 3.968 -4.275 1.00 0.00 N ATOM 248 CA SER A 23 -1.478 4.744 -3.624 1.00 0.00 C ATOM 249 C SER A 23 -2.033 6.063 -3.093 1.00 0.00 C ATOM 250 O SER A 23 -2.816 6.733 -3.767 1.00 0.00 O ATOM 251 CB SER A 23 -0.333 5.013 -4.601 1.00 0.00 C ATOM 252 OG SER A 23 0.924 4.908 -3.954 1.00 0.00 O ATOM 0 H SER A 23 -3.207 4.527 -4.791 1.00 0.00 H new ATOM 0 HA SER A 23 -1.097 4.165 -2.783 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.381 4.303 -5.427 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.443 6.009 -5.030 1.00 0.00 H new ATOM 0 HG SER A 23 0.865 5.302 -3.058 1.00 0.00 H new ATOM 258 N LYS A 24 -1.623 6.428 -1.883 1.00 0.00 N ATOM 259 CA LYS A 24 -2.081 7.667 -1.262 1.00 0.00 C ATOM 260 C LYS A 24 -0.916 8.619 -1.014 1.00 0.00 C ATOM 261 O LYS A 24 0.230 8.314 -1.345 1.00 0.00 O ATOM 262 CB LYS A 24 -2.797 7.365 0.055 1.00 0.00 C ATOM 263 CG LYS A 24 -3.938 6.371 -0.086 1.00 0.00 C ATOM 264 CD LYS A 24 -5.215 7.050 -0.554 1.00 0.00 C ATOM 265 CE LYS A 24 -6.429 6.538 0.203 1.00 0.00 C ATOM 266 NZ LYS A 24 -6.864 7.488 1.265 1.00 0.00 N ATOM 0 H LYS A 24 -0.975 5.885 -1.313 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.778 8.150 -1.947 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.073 6.975 0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.186 8.295 0.469 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.658 5.592 -0.796 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.115 5.881 0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.127 8.128 -0.416 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.351 6.876 -1.621 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.250 6.374 -0.495 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.196 5.573 0.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.694 7.102 1.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.090 7.625 1.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.111 8.401 0.834 1.00 0.00 H new ATOM 280 N THR A 25 -1.218 9.772 -0.429 1.00 0.00 N ATOM 281 CA THR A 25 -0.198 10.772 -0.134 1.00 0.00 C ATOM 282 C THR A 25 -0.510 11.497 1.172 1.00 0.00 C ATOM 283 O THR A 25 -1.108 12.573 1.168 1.00 0.00 O ATOM 284 CB THR A 25 -0.098 11.781 -1.278 1.00 0.00 C ATOM 285 OG1 THR A 25 0.735 12.869 -0.916 1.00 0.00 O ATOM 286 CG2 THR A 25 -1.437 12.347 -1.697 1.00 0.00 C ATOM 0 H THR A 25 -2.162 10.038 -0.149 1.00 0.00 H new ATOM 0 HA THR A 25 0.758 10.259 -0.026 1.00 0.00 H new ATOM 0 HB THR A 25 0.321 11.225 -2.117 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.526 12.533 -0.444 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.293 13.056 -2.512 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.086 11.537 -2.030 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.898 12.856 -0.851 1.00 0.00 H new ATOM 294 N VAL A 26 -0.102 10.898 2.286 1.00 0.00 N ATOM 295 CA VAL A 26 -0.338 11.487 3.598 1.00 0.00 C ATOM 296 C VAL A 26 0.481 12.759 3.787 1.00 0.00 C ATOM 297 O VAL A 26 1.474 12.979 3.093 1.00 0.00 O ATOM 298 CB VAL A 26 0.005 10.498 4.728 1.00 0.00 C ATOM 299 CG1 VAL A 26 -1.010 9.367 4.774 1.00 0.00 C ATOM 300 CG2 VAL A 26 1.414 9.954 4.551 1.00 0.00 C ATOM 0 H VAL A 26 0.393 10.006 2.306 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.399 11.731 3.647 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.037 11.031 5.678 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.751 8.678 5.578 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.004 9.777 4.953 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.004 8.833 3.824 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.639 9.257 5.358 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.487 9.437 3.594 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.128 10.778 4.573 1.00 0.00 H new ATOM 310 N ARG A 27 0.058 13.596 4.730 1.00 0.00 N ATOM 311 CA ARG A 27 0.753 14.847 5.010 1.00 0.00 C ATOM 312 C ARG A 27 0.760 15.752 3.782 1.00 0.00 C ATOM 313 O ARG A 27 0.641 15.282 2.651 1.00 0.00 O ATOM 314 CB ARG A 27 2.188 14.567 5.460 1.00 0.00 C ATOM 315 CG ARG A 27 2.740 15.611 6.417 1.00 0.00 C ATOM 316 CD ARG A 27 4.243 15.465 6.592 1.00 0.00 C ATOM 317 NE ARG A 27 4.582 14.439 7.576 1.00 0.00 N ATOM 318 CZ ARG A 27 5.783 13.873 7.672 1.00 0.00 C ATOM 319 NH1 ARG A 27 6.761 14.229 6.848 1.00 0.00 N ATOM 320 NH2 ARG A 27 6.006 12.948 8.596 1.00 0.00 N ATOM 0 H ARG A 27 -0.763 13.430 5.313 1.00 0.00 H new ATOM 0 HA ARG A 27 0.221 15.358 5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.225 13.590 5.941 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.832 14.515 4.582 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.511 16.608 6.041 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.249 15.515 7.385 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.697 15.212 5.634 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.666 16.420 6.903 1.00 0.00 H new ATOM 0 HE ARG A 27 3.856 14.139 8.227 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.594 14.940 6.136 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.679 13.791 6.927 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.258 12.671 9.232 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.926 12.513 8.671 1.00 0.00 H new ATOM 334 N TYR A 28 0.901 17.053 4.014 1.00 0.00 N ATOM 335 CA TYR A 28 0.924 18.026 2.927 1.00 0.00 C ATOM 336 C TYR A 28 1.170 19.433 3.462 1.00 0.00 C ATOM 337 O TYR A 28 0.261 20.074 3.990 1.00 0.00 O ATOM 338 CB TYR A 28 -0.392 17.985 2.150 1.00 0.00 C ATOM 339 CG TYR A 28 -0.257 18.427 0.709 1.00 0.00 C ATOM 340 CD1 TYR A 28 0.748 17.917 -0.102 1.00 0.00 C ATOM 341 CD2 TYR A 28 -1.136 19.353 0.161 1.00 0.00 C ATOM 342 CE1 TYR A 28 0.875 18.318 -1.419 1.00 0.00 C ATOM 343 CE2 TYR A 28 -1.016 19.759 -1.154 1.00 0.00 C ATOM 344 CZ TYR A 28 -0.009 19.239 -1.939 1.00 0.00 C ATOM 345 OH TYR A 28 0.114 19.640 -3.250 1.00 0.00 O ATOM 0 H TYR A 28 1.001 17.458 4.945 1.00 0.00 H new ATOM 0 HA TYR A 28 1.742 17.764 2.255 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.788 16.970 2.175 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.120 18.623 2.651 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.442 17.195 0.303 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.926 19.762 0.773 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.662 17.912 -2.037 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.707 20.480 -1.565 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.587 20.292 -3.460 1.00 0.00 H new ATOM 355 N GLY A 29 2.403 19.906 3.320 1.00 0.00 N ATOM 356 CA GLY A 29 2.745 21.234 3.794 1.00 0.00 C ATOM 357 C GLY A 29 4.094 21.700 3.284 1.00 0.00 C ATOM 358 O GLY A 29 4.196 22.243 2.184 1.00 0.00 O ATOM 0 H GLY A 29 3.171 19.394 2.886 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.977 21.939 3.477 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.751 21.237 4.884 1.00 0.00 H new ATOM 362 N ASP A 30 5.134 21.488 4.084 1.00 0.00 N ATOM 363 CA ASP A 30 6.484 21.889 3.707 1.00 0.00 C ATOM 364 C ASP A 30 7.260 20.711 3.128 1.00 0.00 C ATOM 365 O ASP A 30 8.092 20.880 2.237 1.00 0.00 O ATOM 366 CB ASP A 30 7.226 22.459 4.918 1.00 0.00 C ATOM 367 CG ASP A 30 6.963 23.940 5.113 1.00 0.00 C ATOM 368 OD1 ASP A 30 6.849 24.660 4.098 1.00 0.00 O ATOM 369 OD2 ASP A 30 6.872 24.378 6.278 1.00 0.00 O ATOM 0 H ASP A 30 5.067 21.040 4.998 1.00 0.00 H new ATOM 0 HA ASP A 30 6.407 22.661 2.941 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.923 21.918 5.814 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.297 22.296 4.794 1.00 0.00 H new ATOM 374 N SER A 31 6.983 19.517 3.642 1.00 0.00 N ATOM 375 CA SER A 31 7.655 18.310 3.176 1.00 0.00 C ATOM 376 C SER A 31 6.756 17.516 2.234 1.00 0.00 C ATOM 377 O SER A 31 5.578 17.836 2.066 1.00 0.00 O ATOM 378 CB SER A 31 8.063 17.437 4.364 1.00 0.00 C ATOM 379 OG SER A 31 9.245 17.927 4.976 1.00 0.00 O ATOM 0 H SER A 31 6.298 19.360 4.381 1.00 0.00 H new ATOM 0 HA SER A 31 8.549 18.611 2.630 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.255 17.412 5.095 1.00 0.00 H new ATOM 0 HB3 SER A 31 8.222 16.412 4.029 1.00 0.00 H new ATOM 0 HG SER A 31 9.484 17.353 5.733 1.00 0.00 H new ATOM 385 N LYS A 32 7.319 16.480 1.622 1.00 0.00 N ATOM 386 CA LYS A 32 6.569 15.639 0.696 1.00 0.00 C ATOM 387 C LYS A 32 6.622 14.177 1.128 1.00 0.00 C ATOM 388 O LYS A 32 7.696 13.630 1.372 1.00 0.00 O ATOM 389 CB LYS A 32 7.124 15.784 -0.722 1.00 0.00 C ATOM 390 CG LYS A 32 8.621 15.534 -0.817 1.00 0.00 C ATOM 391 CD LYS A 32 8.987 14.829 -2.113 1.00 0.00 C ATOM 392 CE LYS A 32 9.155 15.814 -3.259 1.00 0.00 C ATOM 393 NZ LYS A 32 8.499 15.333 -4.506 1.00 0.00 N ATOM 0 H LYS A 32 8.292 16.202 1.750 1.00 0.00 H new ATOM 0 HA LYS A 32 5.529 15.966 0.706 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.605 15.087 -1.380 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.908 16.788 -1.087 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.154 16.483 -0.755 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.945 14.930 0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.912 14.270 -1.975 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.212 14.105 -2.365 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.732 16.777 -2.975 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.217 15.975 -3.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.637 16.033 -5.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.920 14.426 -4.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.481 15.203 -4.335 1.00 0.00 H new ATOM 407 N ASN A 33 5.453 13.550 1.221 1.00 0.00 N ATOM 408 CA ASN A 33 5.367 12.151 1.625 1.00 0.00 C ATOM 409 C ASN A 33 4.326 11.408 0.794 1.00 0.00 C ATOM 410 O ASN A 33 3.230 11.913 0.557 1.00 0.00 O ATOM 411 CB ASN A 33 5.019 12.049 3.111 1.00 0.00 C ATOM 412 CG ASN A 33 5.557 10.781 3.745 1.00 0.00 C ATOM 413 OD1 ASN A 33 4.994 9.699 3.571 1.00 0.00 O ATOM 414 ND2 ASN A 33 6.652 10.907 4.483 1.00 0.00 N ATOM 0 H ASN A 33 4.554 13.988 1.022 1.00 0.00 H new ATOM 0 HA ASN A 33 6.339 11.688 1.454 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.423 12.914 3.636 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.936 12.081 3.231 1.00 0.00 H new ATOM 0 HD21 ASN A 33 7.061 10.088 4.933 1.00 0.00 H new ATOM 0 HD22 ASN A 33 7.085 11.823 4.600 1.00 0.00 H new ATOM 421 N VAL A 34 4.679 10.203 0.355 1.00 0.00 N ATOM 422 CA VAL A 34 3.776 9.389 -0.450 1.00 0.00 C ATOM 423 C VAL A 34 3.528 8.033 0.205 1.00 0.00 C ATOM 424 O VAL A 34 4.352 7.546 0.979 1.00 0.00 O ATOM 425 CB VAL A 34 4.332 9.172 -1.872 1.00 0.00 C ATOM 426 CG1 VAL A 34 5.660 8.429 -1.823 1.00 0.00 C ATOM 427 CG2 VAL A 34 3.325 8.423 -2.733 1.00 0.00 C ATOM 0 H VAL A 34 5.583 9.770 0.543 1.00 0.00 H new ATOM 0 HA VAL A 34 2.833 9.932 -0.518 1.00 0.00 H new ATOM 0 HB VAL A 34 4.506 10.148 -2.324 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.035 8.286 -2.837 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.381 9.010 -1.248 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.516 7.458 -1.349 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.736 8.280 -3.732 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.114 7.452 -2.285 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.403 9.000 -2.799 1.00 0.00 H new ATOM 437 N ARG A 35 2.388 7.428 -0.112 1.00 0.00 N ATOM 438 CA ARG A 35 2.031 6.128 0.443 1.00 0.00 C ATOM 439 C ARG A 35 1.772 5.115 -0.667 1.00 0.00 C ATOM 440 O ARG A 35 0.742 5.166 -1.339 1.00 0.00 O ATOM 441 CB ARG A 35 0.795 6.253 1.335 1.00 0.00 C ATOM 442 CG ARG A 35 0.729 5.206 2.436 1.00 0.00 C ATOM 443 CD ARG A 35 1.497 5.647 3.671 1.00 0.00 C ATOM 444 NE ARG A 35 1.194 4.812 4.831 1.00 0.00 N ATOM 445 CZ ARG A 35 1.737 4.987 6.033 1.00 0.00 C ATOM 446 NH1 ARG A 35 2.610 5.966 6.237 1.00 0.00 N ATOM 447 NH2 ARG A 35 1.406 4.182 7.033 1.00 0.00 N ATOM 0 H ARG A 35 1.695 7.818 -0.751 1.00 0.00 H new ATOM 0 HA ARG A 35 2.869 5.775 1.044 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.783 7.245 1.787 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.099 6.174 0.716 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.312 5.020 2.701 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.138 4.264 2.069 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.567 5.608 3.466 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.254 6.685 3.898 1.00 0.00 H new ATOM 0 HE ARG A 35 0.527 4.050 4.712 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.867 6.588 5.471 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.024 6.096 7.160 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.735 3.429 6.881 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.822 4.316 7.955 1.00 0.00 H new ATOM 461 N LYS A 36 2.712 4.195 -0.854 1.00 0.00 N ATOM 462 CA LYS A 36 2.585 3.169 -1.883 1.00 0.00 C ATOM 463 C LYS A 36 2.536 1.777 -1.262 1.00 0.00 C ATOM 464 O LYS A 36 3.471 1.358 -0.580 1.00 0.00 O ATOM 465 CB LYS A 36 3.751 3.257 -2.871 1.00 0.00 C ATOM 466 CG LYS A 36 5.093 3.527 -2.212 1.00 0.00 C ATOM 467 CD LYS A 36 6.183 3.761 -3.245 1.00 0.00 C ATOM 468 CE LYS A 36 6.017 5.104 -3.941 1.00 0.00 C ATOM 469 NZ LYS A 36 7.185 5.998 -3.710 1.00 0.00 N ATOM 0 H LYS A 36 3.571 4.139 -0.306 1.00 0.00 H new ATOM 0 HA LYS A 36 1.651 3.343 -2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 36 3.813 2.323 -3.430 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.545 4.048 -3.592 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.012 4.399 -1.563 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.365 2.682 -1.579 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.159 3.720 -2.761 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.161 2.962 -3.986 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.888 4.944 -5.012 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.111 5.590 -3.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.033 6.902 -4.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.293 6.171 -2.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.046 5.546 -4.077 1.00 0.00 H new ATOM 483 N PHE A 37 1.440 1.066 -1.501 1.00 0.00 N ATOM 484 CA PHE A 37 1.270 -0.280 -0.964 1.00 0.00 C ATOM 485 C PHE A 37 1.841 -1.323 -1.919 1.00 0.00 C ATOM 486 O PHE A 37 1.350 -1.494 -3.035 1.00 0.00 O ATOM 487 CB PHE A 37 -0.211 -0.564 -0.704 1.00 0.00 C ATOM 488 CG PHE A 37 -0.757 0.157 0.495 1.00 0.00 C ATOM 489 CD1 PHE A 37 -1.175 1.473 0.397 1.00 0.00 C ATOM 490 CD2 PHE A 37 -0.850 -0.484 1.721 1.00 0.00 C ATOM 491 CE1 PHE A 37 -1.678 2.140 1.498 1.00 0.00 C ATOM 492 CE2 PHE A 37 -1.352 0.178 2.826 1.00 0.00 C ATOM 493 CZ PHE A 37 -1.767 1.490 2.715 1.00 0.00 C ATOM 0 H PHE A 37 0.656 1.398 -2.063 1.00 0.00 H new ATOM 0 HA PHE A 37 1.815 -0.341 -0.022 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.788 -0.278 -1.584 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.349 -1.637 -0.567 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.107 1.985 -0.552 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.527 -1.510 1.814 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.001 3.167 1.408 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.420 -0.331 3.776 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.160 2.008 3.577 1.00 0.00 H new ATOM 503 N ILE A 38 2.886 -2.015 -1.474 1.00 0.00 N ATOM 504 CA ILE A 38 3.528 -3.040 -2.286 1.00 0.00 C ATOM 505 C ILE A 38 3.135 -4.437 -1.819 1.00 0.00 C ATOM 506 O ILE A 38 2.899 -4.662 -0.633 1.00 0.00 O ATOM 507 CB ILE A 38 5.060 -2.909 -2.226 1.00 0.00 C ATOM 508 CG1 ILE A 38 5.532 -2.931 -0.772 1.00 0.00 C ATOM 509 CG2 ILE A 38 5.513 -1.631 -2.917 1.00 0.00 C ATOM 510 CD1 ILE A 38 6.772 -3.763 -0.550 1.00 0.00 C ATOM 0 H ILE A 38 3.306 -1.883 -0.554 1.00 0.00 H new ATOM 0 HA ILE A 38 3.190 -2.895 -3.312 1.00 0.00 H new ATOM 0 HB ILE A 38 5.505 -3.755 -2.750 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.728 -1.909 -0.447 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.729 -3.317 -0.144 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.599 -1.555 -2.865 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.200 -1.651 -3.961 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.065 -0.770 -2.421 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.047 -3.732 0.504 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.575 -4.794 -0.843 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.590 -3.365 -1.151 1.00 0.00 H new ATOM 522 N CYS A 39 3.073 -5.374 -2.759 1.00 0.00 N ATOM 523 CA CYS A 39 2.715 -6.751 -2.440 1.00 0.00 C ATOM 524 C CYS A 39 3.912 -7.496 -1.857 1.00 0.00 C ATOM 525 O CYS A 39 4.728 -8.052 -2.592 1.00 0.00 O ATOM 526 CB CYS A 39 2.206 -7.473 -3.689 1.00 0.00 C ATOM 527 SG CYS A 39 0.543 -6.954 -4.221 1.00 0.00 S ATOM 0 H CYS A 39 3.266 -5.205 -3.746 1.00 0.00 H new ATOM 0 HA CYS A 39 1.920 -6.733 -1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.907 -7.302 -4.506 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.196 -8.546 -3.497 1.00 0.00 H new ATOM 532 N ASP A 40 4.012 -7.501 -0.532 1.00 0.00 N ATOM 533 CA ASP A 40 5.111 -8.175 0.149 1.00 0.00 C ATOM 534 C ASP A 40 4.859 -9.677 0.238 1.00 0.00 C ATOM 535 O ASP A 40 3.953 -10.124 0.940 1.00 0.00 O ATOM 536 CB ASP A 40 5.304 -7.590 1.551 1.00 0.00 C ATOM 537 CG ASP A 40 6.743 -7.193 1.819 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.650 -7.824 1.236 1.00 0.00 O ATOM 539 OD2 ASP A 40 6.962 -6.253 2.610 1.00 0.00 O ATOM 0 H ASP A 40 3.345 -7.046 0.091 1.00 0.00 H new ATOM 0 HA ASP A 40 6.019 -8.014 -0.432 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.661 -6.718 1.669 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.988 -8.322 2.294 1.00 0.00 H new ATOM 544 N ARG A 41 5.669 -10.449 -0.479 1.00 0.00 N ATOM 545 CA ARG A 41 5.535 -11.901 -0.482 1.00 0.00 C ATOM 546 C ARG A 41 6.411 -12.529 0.596 1.00 0.00 C ATOM 547 O ARG A 41 6.070 -13.570 1.158 1.00 0.00 O ATOM 548 CB ARG A 41 5.906 -12.467 -1.854 1.00 0.00 C ATOM 549 CG ARG A 41 5.053 -13.654 -2.272 1.00 0.00 C ATOM 550 CD ARG A 41 5.778 -14.538 -3.275 1.00 0.00 C ATOM 551 NE ARG A 41 5.233 -14.394 -4.625 1.00 0.00 N ATOM 552 CZ ARG A 41 4.861 -15.415 -5.396 1.00 0.00 C ATOM 553 NH1 ARG A 41 4.973 -16.667 -4.967 1.00 0.00 N ATOM 554 NH2 ARG A 41 4.375 -15.182 -6.608 1.00 0.00 N ATOM 0 H ARG A 41 6.424 -10.094 -1.065 1.00 0.00 H new ATOM 0 HA ARG A 41 4.495 -12.146 -0.267 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.809 -11.679 -2.601 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.953 -12.769 -1.843 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.789 -14.241 -1.392 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.120 -13.297 -2.708 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.838 -14.284 -3.283 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.702 -15.579 -2.962 1.00 0.00 H new ATOM 0 HE ARG A 41 5.131 -13.451 -5.000 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.347 -16.856 -4.037 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.685 -17.440 -5.567 1.00 0.00 H new ATOM 0 HH21 ARG A 41 4.287 -14.224 -6.947 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.089 -15.961 -7.201 1.00 0.00 H new ATOM 568 N ASP A 42 7.541 -11.890 0.880 1.00 0.00 N ATOM 569 CA ASP A 42 8.466 -12.387 1.891 1.00 0.00 C ATOM 570 C ASP A 42 7.852 -12.284 3.285 1.00 0.00 C ATOM 571 O ASP A 42 8.149 -13.090 4.166 1.00 0.00 O ATOM 572 CB ASP A 42 9.780 -11.606 1.840 1.00 0.00 C ATOM 573 CG ASP A 42 10.990 -12.497 2.036 1.00 0.00 C ATOM 574 OD1 ASP A 42 11.116 -13.097 3.124 1.00 0.00 O ATOM 575 OD2 ASP A 42 11.812 -12.596 1.102 1.00 0.00 O ATOM 0 H ASP A 42 7.838 -11.027 0.424 1.00 0.00 H new ATOM 0 HA ASP A 42 8.669 -13.437 1.678 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.859 -11.096 0.880 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.771 -10.835 2.610 1.00 0.00 H new ATOM 580 N GLY A 43 6.994 -11.286 3.475 1.00 0.00 N ATOM 581 CA GLY A 43 6.352 -11.096 4.762 1.00 0.00 C ATOM 582 C GLY A 43 5.230 -12.088 5.004 1.00 0.00 C ATOM 583 O GLY A 43 5.412 -13.081 5.707 1.00 0.00 O ATOM 0 H GLY A 43 6.732 -10.606 2.761 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.096 -11.193 5.553 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.955 -10.082 4.820 1.00 0.00 H new ATOM 587 N GLU A 44 4.067 -11.817 4.421 1.00 0.00 N ATOM 588 CA GLU A 44 2.913 -12.694 4.577 1.00 0.00 C ATOM 589 C GLU A 44 2.035 -12.675 3.329 1.00 0.00 C ATOM 590 O GLU A 44 0.829 -12.912 3.403 1.00 0.00 O ATOM 591 CB GLU A 44 2.092 -12.276 5.800 1.00 0.00 C ATOM 592 CG GLU A 44 2.455 -13.038 7.064 1.00 0.00 C ATOM 593 CD GLU A 44 2.018 -12.318 8.325 1.00 0.00 C ATOM 594 OE1 GLU A 44 2.487 -11.183 8.552 1.00 0.00 O ATOM 595 OE2 GLU A 44 1.208 -12.889 9.085 1.00 0.00 O ATOM 0 H GLU A 44 3.899 -10.998 3.837 1.00 0.00 H new ATOM 0 HA GLU A 44 3.280 -13.710 4.721 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.233 -11.209 5.975 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.034 -12.426 5.586 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.992 -14.025 7.035 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.534 -13.192 7.094 1.00 0.00 H new ATOM 602 N GLY A 45 2.647 -12.392 2.182 1.00 0.00 N ATOM 603 CA GLY A 45 1.904 -12.351 0.935 1.00 0.00 C ATOM 604 C GLY A 45 0.742 -11.378 0.979 1.00 0.00 C ATOM 605 O GLY A 45 -0.372 -11.712 0.574 1.00 0.00 O ATOM 0 H GLY A 45 3.643 -12.191 2.094 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.577 -12.071 0.125 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.529 -13.349 0.707 1.00 0.00 H new ATOM 609 N VAL A 46 1.000 -10.171 1.471 1.00 0.00 N ATOM 610 CA VAL A 46 -0.035 -9.150 1.564 1.00 0.00 C ATOM 611 C VAL A 46 0.497 -7.787 1.136 1.00 0.00 C ATOM 612 O VAL A 46 1.706 -7.551 1.142 1.00 0.00 O ATOM 613 CB VAL A 46 -0.592 -9.040 2.996 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.389 -10.282 3.358 1.00 0.00 C ATOM 615 CG2 VAL A 46 0.536 -8.811 3.991 1.00 0.00 C ATOM 0 H VAL A 46 1.916 -9.877 1.811 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.837 -9.454 0.892 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.264 -8.183 3.039 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.774 -10.184 4.373 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.222 -10.395 2.664 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.744 -11.159 3.297 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.124 -8.736 4.997 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.235 -9.646 3.947 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.058 -7.887 3.743 1.00 0.00 H new ATOM 625 N CYS A 47 -0.414 -6.891 0.771 1.00 0.00 N ATOM 626 CA CYS A 47 -0.035 -5.550 0.346 1.00 0.00 C ATOM 627 C CYS A 47 -0.014 -4.597 1.534 1.00 0.00 C ATOM 628 O CYS A 47 -1.052 -4.323 2.139 1.00 0.00 O ATOM 629 CB CYS A 47 -1.002 -5.035 -0.722 1.00 0.00 C ATOM 630 SG CYS A 47 -0.236 -3.910 -1.934 1.00 0.00 S ATOM 0 H CYS A 47 -1.418 -7.070 0.761 1.00 0.00 H new ATOM 0 HA CYS A 47 0.967 -5.598 -0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.430 -5.886 -1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.827 -4.518 -0.232 1.00 0.00 H new ATOM 635 N VAL A 48 1.174 -4.101 1.865 1.00 0.00 N ATOM 636 CA VAL A 48 1.340 -3.182 2.984 1.00 0.00 C ATOM 637 C VAL A 48 1.960 -1.865 2.525 1.00 0.00 C ATOM 638 O VAL A 48 2.555 -1.791 1.450 1.00 0.00 O ATOM 639 CB VAL A 48 2.223 -3.796 4.086 1.00 0.00 C ATOM 640 CG1 VAL A 48 1.449 -4.846 4.869 1.00 0.00 C ATOM 641 CG2 VAL A 48 3.487 -4.392 3.487 1.00 0.00 C ATOM 0 H VAL A 48 2.039 -4.322 1.371 1.00 0.00 H new ATOM 0 HA VAL A 48 0.346 -2.991 3.389 1.00 0.00 H new ATOM 0 HB VAL A 48 2.514 -3.004 4.776 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.090 -5.268 5.643 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.577 -4.385 5.332 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.125 -5.638 4.194 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.098 -4.821 4.281 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.219 -5.171 2.774 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.051 -3.611 2.977 1.00 0.00 H new ATOM 651 N PRO A 49 1.832 -0.802 3.341 1.00 0.00 N ATOM 652 CA PRO A 49 2.384 0.518 3.012 1.00 0.00 C ATOM 653 C PRO A 49 3.861 0.458 2.643 1.00 0.00 C ATOM 654 O PRO A 49 4.578 -0.453 3.056 1.00 0.00 O ATOM 655 CB PRO A 49 2.193 1.315 4.304 1.00 0.00 C ATOM 656 CG PRO A 49 1.044 0.658 4.987 1.00 0.00 C ATOM 657 CD PRO A 49 1.139 -0.802 4.644 1.00 0.00 C ATOM 0 HA PRO A 49 1.892 0.957 2.144 1.00 0.00 H new ATOM 0 HB2 PRO A 49 3.090 1.287 4.923 1.00 0.00 H new ATOM 0 HB3 PRO A 49 1.982 2.364 4.095 1.00 0.00 H new ATOM 0 HG2 PRO A 49 1.092 0.810 6.065 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.097 1.078 4.648 1.00 0.00 H new ATOM 0 HD2 PRO A 49 1.699 -1.356 5.397 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.154 -1.264 4.575 1.00 0.00 H new ATOM 665 N PHE A 50 4.313 1.439 1.867 1.00 0.00 N ATOM 666 CA PHE A 50 5.707 1.500 1.447 1.00 0.00 C ATOM 667 C PHE A 50 6.087 2.907 1.002 1.00 0.00 C ATOM 668 O PHE A 50 5.298 3.844 1.124 1.00 0.00 O ATOM 669 CB PHE A 50 5.967 0.509 0.315 1.00 0.00 C ATOM 670 CG PHE A 50 7.270 -0.223 0.454 1.00 0.00 C ATOM 671 CD1 PHE A 50 7.575 -0.899 1.625 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.188 -0.235 -0.583 1.00 0.00 C ATOM 673 CE1 PHE A 50 8.774 -1.574 1.759 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.388 -0.909 -0.455 1.00 0.00 C ATOM 675 CZ PHE A 50 9.681 -1.579 0.717 1.00 0.00 C ATOM 0 H PHE A 50 3.733 2.202 1.517 1.00 0.00 H new ATOM 0 HA PHE A 50 6.325 1.233 2.304 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.153 -0.215 0.282 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.958 1.043 -0.635 1.00 0.00 H new ATOM 0 HD1 PHE A 50 6.868 -0.898 2.442 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.964 0.288 -1.501 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.001 -2.096 2.677 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.096 -0.912 -1.271 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.618 -2.106 0.819 1.00 0.00 H new ATOM 685 N ASP A 51 7.303 3.047 0.484 1.00 0.00 N ATOM 686 CA ASP A 51 7.793 4.338 0.020 1.00 0.00 C ATOM 687 C ASP A 51 8.997 4.166 -0.902 1.00 0.00 C ATOM 688 O ASP A 51 9.865 5.035 -0.973 1.00 0.00 O ATOM 689 CB ASP A 51 8.170 5.218 1.212 1.00 0.00 C ATOM 690 CG ASP A 51 7.750 6.662 1.021 1.00 0.00 C ATOM 691 OD1 ASP A 51 8.241 7.302 0.066 1.00 0.00 O ATOM 692 OD2 ASP A 51 6.930 7.154 1.825 1.00 0.00 O ATOM 0 H ASP A 51 7.967 2.281 0.375 1.00 0.00 H new ATOM 0 HA ASP A 51 6.995 4.821 -0.544 1.00 0.00 H new ATOM 0 HB2 ASP A 51 7.702 4.823 2.114 1.00 0.00 H new ATOM 0 HB3 ASP A 51 9.248 5.174 1.366 1.00 0.00 H new ATOM 697 N GLY A 52 9.041 3.040 -1.608 1.00 0.00 N ATOM 698 CA GLY A 52 10.143 2.776 -2.515 1.00 0.00 C ATOM 699 C GLY A 52 10.108 1.369 -3.076 1.00 0.00 C ATOM 700 O GLY A 52 9.146 0.981 -3.739 1.00 0.00 O ATOM 0 H GLY A 52 8.334 2.306 -1.568 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.113 3.492 -3.336 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.086 2.931 -1.991 1.00 0.00 H new