USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 279 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 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 6 LYS NZ :NH3+ 139:sc= -0.0767 (180deg=-0.599) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.313 X(o=-0.31,f=0) USER MOD Single : A 18 THR OG1 : rot -69:sc= 1.1 USER MOD Single : A 19 LYS NZ :NH3+ 133:sc= -2.58! (180deg=-5.26!) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 26 HIS : no HD1:sc= -0.0273 X(o=-0.027,f=-0.39) USER MOD Single : A 28 ASN : amide:sc= -4.16 K(o=-4.2,f=-10!) USER MOD Single : A 35 ASN : amide:sc= -3.95! C(o=-3.9!,f=-18!) USER MOD Single : A 36 GLN : amide:sc= -2.64! C(o=-2.6!,f=-2.4!) USER MOD Single : A 41 ASN : amide:sc= -10.6! C(o=-11!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.318 2.608 -16.919 1.00 0.00 N ATOM 2 CA GLY A 1 -4.676 2.613 -15.532 1.00 0.00 C ATOM 3 C GLY A 1 -4.806 1.409 -14.662 1.00 0.00 C ATOM 4 O GLY A 1 -5.619 0.540 -14.906 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.134 3.517 -17.390 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.913 1.836 -17.486 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.344 2.468 -16.826 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.612 2.808 -15.665 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.089 3.459 -14.983 1.00 0.00 H new ATOM 10 N SER A 2 -4.015 1.325 -13.628 1.00 0.00 N ATOM 11 CA SER A 2 -4.098 0.147 -12.720 1.00 0.00 C ATOM 12 C SER A 2 -5.513 0.040 -12.149 1.00 0.00 C ATOM 13 O SER A 2 -6.030 -1.040 -11.942 1.00 0.00 O ATOM 14 CB SER A 2 -3.096 0.312 -11.576 1.00 0.00 C ATOM 15 OG SER A 2 -1.798 0.526 -12.115 1.00 0.00 O ATOM 0 H SER A 2 -3.315 2.021 -13.373 1.00 0.00 H new ATOM 0 HA SER A 2 -3.864 -0.759 -13.279 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.383 1.153 -10.944 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.098 -0.576 -10.945 1.00 0.00 H new ATOM 0 HG SER A 2 -1.154 0.634 -11.384 1.00 0.00 H new ATOM 21 N GLN A 3 -6.144 1.154 -11.892 1.00 0.00 N ATOM 22 CA GLN A 3 -7.523 1.116 -11.332 1.00 0.00 C ATOM 23 C GLN A 3 -7.585 0.096 -10.193 1.00 0.00 C ATOM 24 O GLN A 3 -6.934 0.245 -9.179 1.00 0.00 O ATOM 25 CB GLN A 3 -8.509 0.712 -12.431 1.00 0.00 C ATOM 26 CG GLN A 3 -8.526 1.785 -13.523 1.00 0.00 C ATOM 27 CD GLN A 3 -9.469 1.356 -14.647 1.00 0.00 C ATOM 28 OE1 GLN A 3 -9.814 0.196 -14.757 1.00 0.00 O ATOM 29 NE2 GLN A 3 -9.905 2.249 -15.493 1.00 0.00 N ATOM 0 H GLN A 3 -5.763 2.088 -12.046 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.786 2.103 -10.951 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -8.222 -0.250 -12.856 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.507 0.590 -12.011 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -8.851 2.738 -13.106 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.520 1.935 -13.915 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -9.616 3.223 -15.401 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -10.535 1.973 -16.246 1.00 0.00 H new ATOM 38 N ASP A 4 -8.362 -0.940 -10.354 1.00 0.00 N ATOM 39 CA ASP A 4 -8.462 -1.969 -9.281 1.00 0.00 C ATOM 40 C ASP A 4 -8.694 -1.281 -7.933 1.00 0.00 C ATOM 41 O ASP A 4 -8.037 -1.573 -6.955 1.00 0.00 O ATOM 42 CB ASP A 4 -7.163 -2.775 -9.224 1.00 0.00 C ATOM 43 CG ASP A 4 -7.332 -3.948 -8.257 1.00 0.00 C ATOM 44 OD1 ASP A 4 -8.437 -4.141 -7.778 1.00 0.00 O ATOM 45 OD2 ASP A 4 -6.353 -4.634 -8.012 1.00 0.00 O ATOM 0 H ASP A 4 -8.931 -1.118 -11.181 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.296 -2.637 -9.496 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -6.907 -3.143 -10.218 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.341 -2.137 -8.899 1.00 0.00 H new ATOM 50 N VAL A 5 -9.627 -0.369 -7.875 1.00 0.00 N ATOM 51 CA VAL A 5 -9.899 0.337 -6.593 1.00 0.00 C ATOM 52 C VAL A 5 -10.926 -0.455 -5.782 1.00 0.00 C ATOM 53 O VAL A 5 -11.947 -0.872 -6.292 1.00 0.00 O ATOM 54 CB VAL A 5 -10.450 1.735 -6.886 1.00 0.00 C ATOM 55 CG1 VAL A 5 -10.640 2.496 -5.574 1.00 0.00 C ATOM 56 CG2 VAL A 5 -9.461 2.494 -7.776 1.00 0.00 C ATOM 0 H VAL A 5 -10.212 -0.083 -8.661 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.974 0.423 -6.023 1.00 0.00 H new ATOM 0 HB VAL A 5 -11.409 1.648 -7.396 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.032 3.491 -5.784 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.342 1.956 -4.938 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -9.682 2.584 -5.063 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.851 3.490 -7.986 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.503 2.580 -7.264 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.325 1.953 -8.712 1.00 0.00 H new ATOM 66 N LYS A 6 -10.665 -0.666 -4.520 1.00 0.00 N ATOM 67 CA LYS A 6 -11.628 -1.429 -3.677 1.00 0.00 C ATOM 68 C LYS A 6 -11.275 -1.240 -2.201 1.00 0.00 C ATOM 69 O LYS A 6 -11.249 -2.182 -1.434 1.00 0.00 O ATOM 70 CB LYS A 6 -11.552 -2.916 -4.034 1.00 0.00 C ATOM 71 CG LYS A 6 -12.770 -3.641 -3.460 1.00 0.00 C ATOM 72 CD LYS A 6 -13.934 -3.545 -4.448 1.00 0.00 C ATOM 73 CE LYS A 6 -15.129 -4.332 -3.907 1.00 0.00 C ATOM 74 NZ LYS A 6 -15.541 -3.768 -2.590 1.00 0.00 N ATOM 0 H LYS A 6 -9.827 -0.343 -4.037 1.00 0.00 H new ATOM 0 HA LYS A 6 -12.639 -1.063 -3.858 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.518 -3.040 -5.116 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.635 -3.350 -3.635 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.527 -4.686 -3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -13.053 -3.199 -2.505 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -14.211 -2.502 -4.600 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.634 -3.940 -5.419 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -15.959 -4.283 -4.611 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.866 -5.384 -3.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -16.579 -3.735 -2.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -15.173 -4.369 -1.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -15.159 -2.806 -2.489 1.00 0.00 H new ATOM 88 N CYS A 7 -11.003 -0.029 -1.797 1.00 0.00 N ATOM 89 CA CYS A 7 -10.650 0.218 -0.370 1.00 0.00 C ATOM 90 C CYS A 7 -11.374 1.475 0.117 1.00 0.00 C ATOM 91 O CYS A 7 -11.776 2.315 -0.664 1.00 0.00 O ATOM 92 CB CYS A 7 -9.136 0.390 -0.241 1.00 0.00 C ATOM 93 SG CYS A 7 -8.313 -1.164 -0.668 1.00 0.00 S ATOM 0 H CYS A 7 -11.010 0.799 -2.393 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.959 -0.629 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.793 1.188 -0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.878 0.683 0.777 1.00 0.00 H new ATOM 98 N SER A 8 -11.549 1.607 1.403 1.00 0.00 N ATOM 99 CA SER A 8 -12.254 2.806 1.940 1.00 0.00 C ATOM 100 C SER A 8 -11.505 4.072 1.514 1.00 0.00 C ATOM 101 O SER A 8 -10.369 4.019 1.090 1.00 0.00 O ATOM 102 CB SER A 8 -12.299 2.730 3.467 1.00 0.00 C ATOM 103 OG SER A 8 -12.986 1.549 3.857 1.00 0.00 O ATOM 0 H SER A 8 -11.235 0.937 2.105 1.00 0.00 H new ATOM 0 HA SER A 8 -13.270 2.836 1.548 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.287 2.727 3.873 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.802 3.608 3.872 1.00 0.00 H new ATOM 0 HG SER A 8 -13.016 1.496 4.835 1.00 0.00 H new ATOM 109 N LEU A 9 -12.135 5.209 1.625 1.00 0.00 N ATOM 110 CA LEU A 9 -11.459 6.476 1.225 1.00 0.00 C ATOM 111 C LEU A 9 -10.331 6.785 2.212 1.00 0.00 C ATOM 112 O LEU A 9 -10.436 6.517 3.393 1.00 0.00 O ATOM 113 CB LEU A 9 -12.475 7.620 1.237 1.00 0.00 C ATOM 114 CG LEU A 9 -13.723 7.204 0.456 1.00 0.00 C ATOM 115 CD1 LEU A 9 -14.706 8.374 0.401 1.00 0.00 C ATOM 116 CD2 LEU A 9 -13.323 6.809 -0.968 1.00 0.00 C ATOM 0 H LEU A 9 -13.087 5.316 1.975 1.00 0.00 H new ATOM 0 HA LEU A 9 -11.045 6.368 0.223 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.743 7.872 2.263 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -12.037 8.514 0.793 1.00 0.00 H new ATOM 0 HG LEU A 9 -14.196 6.356 0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.595 8.077 -0.156 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -14.991 8.658 1.414 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -14.234 9.222 -0.095 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -14.211 6.512 -1.526 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.851 7.658 -1.462 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.622 5.975 -0.931 1.00 0.00 H new ATOM 128 N GLY A 10 -9.254 7.347 1.738 1.00 0.00 N ATOM 129 CA GLY A 10 -8.118 7.668 2.649 1.00 0.00 C ATOM 130 C GLY A 10 -7.160 6.478 2.710 1.00 0.00 C ATOM 131 O GLY A 10 -6.145 6.520 3.376 1.00 0.00 O ATOM 0 H GLY A 10 -9.111 7.598 0.760 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.592 8.554 2.293 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.492 7.899 3.646 1.00 0.00 H new ATOM 135 N TYR A 11 -7.473 5.415 2.021 1.00 0.00 N ATOM 136 CA TYR A 11 -6.581 4.223 2.042 1.00 0.00 C ATOM 137 C TYR A 11 -6.126 3.900 0.617 1.00 0.00 C ATOM 138 O TYR A 11 -6.842 4.126 -0.339 1.00 0.00 O ATOM 139 CB TYR A 11 -7.341 3.026 2.618 1.00 0.00 C ATOM 140 CG TYR A 11 -7.824 3.358 4.009 1.00 0.00 C ATOM 141 CD1 TYR A 11 -9.048 4.014 4.188 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.048 3.009 5.121 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.496 4.322 5.477 1.00 0.00 C ATOM 144 CE2 TYR A 11 -7.497 3.317 6.412 1.00 0.00 C ATOM 145 CZ TYR A 11 -8.720 3.973 6.589 1.00 0.00 C ATOM 146 OH TYR A 11 -9.162 4.277 7.861 1.00 0.00 O ATOM 0 H TYR A 11 -8.309 5.321 1.444 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.710 4.433 2.663 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.187 2.777 1.978 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.693 2.150 2.646 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.647 4.282 3.330 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.104 2.503 4.984 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.440 4.829 5.614 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.899 3.048 7.270 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.506 3.965 8.519 1.00 0.00 H new ATOM 156 N PHE A 12 -4.942 3.373 0.467 1.00 0.00 N ATOM 157 CA PHE A 12 -4.443 3.037 -0.896 1.00 0.00 C ATOM 158 C PHE A 12 -3.806 1.646 -0.876 1.00 0.00 C ATOM 159 O PHE A 12 -3.217 1.237 0.105 1.00 0.00 O ATOM 160 CB PHE A 12 -3.400 4.070 -1.326 1.00 0.00 C ATOM 161 CG PHE A 12 -2.199 3.983 -0.416 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.266 4.500 0.884 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.017 3.384 -0.871 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.153 4.419 1.728 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.096 3.304 -0.026 1.00 0.00 C ATOM 166 CZ PHE A 12 0.029 3.821 1.273 1.00 0.00 C ATOM 0 H PHE A 12 -4.299 3.161 1.229 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.275 3.046 -1.601 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.101 3.892 -2.359 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.827 5.072 -1.287 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.177 4.961 1.235 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.965 2.984 -1.873 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.205 4.818 2.730 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.007 2.843 -0.377 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.888 3.759 1.924 1.00 0.00 H new ATOM 176 N PRO A 13 -3.925 0.928 -1.959 1.00 0.00 N ATOM 177 CA PRO A 13 -3.350 -0.442 -2.088 1.00 0.00 C ATOM 178 C PRO A 13 -1.819 -0.423 -2.161 1.00 0.00 C ATOM 179 O PRO A 13 -1.227 0.471 -2.732 1.00 0.00 O ATOM 180 CB PRO A 13 -3.951 -0.974 -3.413 1.00 0.00 C ATOM 181 CG PRO A 13 -4.295 0.249 -4.197 1.00 0.00 C ATOM 182 CD PRO A 13 -4.624 1.347 -3.183 1.00 0.00 C ATOM 0 HA PRO A 13 -3.588 -1.063 -1.225 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.236 -1.598 -3.949 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.834 -1.586 -3.229 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.462 0.547 -4.833 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.145 0.061 -4.853 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.278 2.322 -3.525 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.699 1.429 -3.020 1.00 0.00 H new ATOM 190 N CYS A 14 -1.177 -1.404 -1.588 1.00 0.00 N ATOM 191 CA CYS A 14 0.312 -1.444 -1.630 1.00 0.00 C ATOM 192 C CYS A 14 0.775 -1.690 -3.069 1.00 0.00 C ATOM 193 O CYS A 14 1.897 -1.393 -3.428 1.00 0.00 O ATOM 194 CB CYS A 14 0.816 -2.576 -0.733 1.00 0.00 C ATOM 195 SG CYS A 14 0.421 -2.199 0.993 1.00 0.00 S ATOM 0 H CYS A 14 -1.619 -2.179 -1.093 1.00 0.00 H new ATOM 0 HA CYS A 14 0.712 -0.494 -1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.354 -3.519 -1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.893 -2.698 -0.853 1.00 0.00 H new ATOM 200 N GLY A 15 -0.080 -2.230 -3.893 1.00 0.00 N ATOM 201 CA GLY A 15 0.314 -2.497 -5.306 1.00 0.00 C ATOM 202 C GLY A 15 -0.392 -3.759 -5.804 1.00 0.00 C ATOM 203 O GLY A 15 -1.596 -3.788 -5.959 1.00 0.00 O ATOM 0 H GLY A 15 -1.034 -2.498 -3.650 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.049 -1.647 -5.935 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.395 -2.621 -5.376 1.00 0.00 H new ATOM 207 N ASN A 16 0.349 -4.804 -6.055 1.00 0.00 N ATOM 208 CA ASN A 16 -0.282 -6.065 -6.536 1.00 0.00 C ATOM 209 C ASN A 16 -0.715 -6.907 -5.333 1.00 0.00 C ATOM 210 O ASN A 16 -1.089 -8.054 -5.469 1.00 0.00 O ATOM 211 CB ASN A 16 0.728 -6.854 -7.372 1.00 0.00 C ATOM 212 CG ASN A 16 1.208 -5.991 -8.541 1.00 0.00 C ATOM 213 OD1 ASN A 16 2.386 -5.946 -8.835 1.00 0.00 O ATOM 214 ND2 ASN A 16 0.338 -5.299 -9.225 1.00 0.00 N ATOM 0 H ASN A 16 1.363 -4.839 -5.948 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.152 -5.827 -7.147 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.575 -7.151 -6.753 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.270 -7.770 -7.746 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.647 -4.721 -10.006 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.651 -5.337 -8.978 1.00 0.00 H new ATOM 221 N ILE A 17 -0.669 -6.344 -4.156 1.00 0.00 N ATOM 222 CA ILE A 17 -1.071 -7.114 -2.946 1.00 0.00 C ATOM 223 C ILE A 17 -2.479 -6.694 -2.519 1.00 0.00 C ATOM 224 O ILE A 17 -2.817 -5.527 -2.523 1.00 0.00 O ATOM 225 CB ILE A 17 -0.087 -6.828 -1.811 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.345 -6.974 -2.330 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.318 -7.823 -0.671 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.330 -6.771 -1.177 1.00 0.00 C ATOM 0 H ILE A 17 -0.370 -5.385 -3.981 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.064 -8.180 -3.174 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.241 -5.813 -1.445 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.484 -7.961 -2.771 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.534 -6.243 -3.117 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.384 -7.619 0.138 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.338 -7.722 -0.301 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.164 -8.838 -1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.350 -6.875 -1.547 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.197 -5.775 -0.756 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.146 -7.519 -0.405 1.00 0.00 H new ATOM 240 N THR A 18 -3.303 -7.636 -2.151 1.00 0.00 N ATOM 241 CA THR A 18 -4.686 -7.290 -1.717 1.00 0.00 C ATOM 242 C THR A 18 -4.644 -6.692 -0.310 1.00 0.00 C ATOM 243 O THR A 18 -5.242 -7.208 0.614 1.00 0.00 O ATOM 244 CB THR A 18 -5.550 -8.553 -1.709 1.00 0.00 C ATOM 245 OG1 THR A 18 -6.767 -8.288 -1.024 1.00 0.00 O ATOM 246 CG2 THR A 18 -4.799 -9.682 -1.001 1.00 0.00 C ATOM 0 H THR A 18 -3.078 -8.631 -2.132 1.00 0.00 H new ATOM 0 HA THR A 18 -5.112 -6.563 -2.408 1.00 0.00 H new ATOM 0 HB THR A 18 -5.768 -8.852 -2.734 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.585 -8.164 -0.069 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.415 -10.581 -0.996 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.866 -9.884 -1.527 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.580 -9.386 0.025 1.00 0.00 H new ATOM 254 N LYS A 19 -3.941 -5.605 -0.138 1.00 0.00 N ATOM 255 CA LYS A 19 -3.857 -4.979 1.212 1.00 0.00 C ATOM 256 C LYS A 19 -3.939 -3.457 1.072 1.00 0.00 C ATOM 257 O LYS A 19 -3.354 -2.873 0.182 1.00 0.00 O ATOM 258 CB LYS A 19 -2.529 -5.359 1.869 1.00 0.00 C ATOM 259 CG LYS A 19 -2.526 -4.887 3.325 1.00 0.00 C ATOM 260 CD LYS A 19 -1.089 -4.856 3.849 1.00 0.00 C ATOM 261 CE LYS A 19 -0.545 -6.282 3.936 1.00 0.00 C ATOM 262 NZ LYS A 19 -0.152 -6.747 2.576 1.00 0.00 N ATOM 0 H LYS A 19 -3.422 -5.124 -0.873 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.682 -5.334 1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.385 -6.439 1.825 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.700 -4.905 1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.972 -3.895 3.398 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.133 -5.555 3.936 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.463 -4.257 3.188 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.059 -4.384 4.831 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.314 -6.315 4.606 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.301 -6.946 4.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.790 -7.185 2.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.843 -7.445 2.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.129 -5.936 1.925 1.00 0.00 H new ATOM 276 N CYS A 20 -4.662 -2.810 1.946 1.00 0.00 N ATOM 277 CA CYS A 20 -4.777 -1.328 1.865 1.00 0.00 C ATOM 278 C CYS A 20 -4.382 -0.729 3.218 1.00 0.00 C ATOM 279 O CYS A 20 -4.659 -1.282 4.262 1.00 0.00 O ATOM 280 CB CYS A 20 -6.212 -0.946 1.498 1.00 0.00 C ATOM 281 SG CYS A 20 -6.358 -0.806 -0.301 1.00 0.00 S ATOM 0 H CYS A 20 -5.177 -3.245 2.712 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.112 -0.937 1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.907 -1.698 1.873 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.480 -0.001 1.970 1.00 0.00 H new ATOM 286 N LEU A 21 -3.730 0.402 3.203 1.00 0.00 N ATOM 287 CA LEU A 21 -3.310 1.038 4.483 1.00 0.00 C ATOM 288 C LEU A 21 -3.552 2.546 4.404 1.00 0.00 C ATOM 289 O LEU A 21 -3.486 3.139 3.346 1.00 0.00 O ATOM 290 CB LEU A 21 -1.823 0.769 4.723 1.00 0.00 C ATOM 291 CG LEU A 21 -1.609 -0.721 4.992 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.110 -1.022 5.043 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.248 -1.093 6.332 1.00 0.00 C ATOM 0 H LEU A 21 -3.470 0.913 2.359 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.890 0.620 5.306 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.242 1.079 3.855 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.469 1.357 5.570 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.069 -1.303 4.194 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.041 -2.084 5.235 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.347 -0.757 4.090 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.351 -0.440 5.841 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.096 -2.155 6.525 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.787 -0.510 7.129 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.316 -0.880 6.297 1.00 0.00 H new ATOM 305 N PRO A 22 -3.830 3.158 5.523 1.00 0.00 N ATOM 306 CA PRO A 22 -4.091 4.625 5.597 1.00 0.00 C ATOM 307 C PRO A 22 -2.873 5.452 5.171 1.00 0.00 C ATOM 308 O PRO A 22 -1.747 5.007 5.259 1.00 0.00 O ATOM 309 CB PRO A 22 -4.441 4.871 7.084 1.00 0.00 C ATOM 310 CG PRO A 22 -3.913 3.685 7.821 1.00 0.00 C ATOM 311 CD PRO A 22 -3.926 2.514 6.840 1.00 0.00 C ATOM 0 HA PRO A 22 -4.888 4.930 4.918 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.986 5.793 7.447 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.518 4.971 7.222 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.903 3.874 8.184 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.529 3.466 8.693 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.091 1.836 7.015 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.839 1.926 6.932 1.00 0.00 H new ATOM 319 N GLN A 23 -3.094 6.652 4.708 1.00 0.00 N ATOM 320 CA GLN A 23 -1.951 7.503 4.270 1.00 0.00 C ATOM 321 C GLN A 23 -0.958 7.658 5.423 1.00 0.00 C ATOM 322 O GLN A 23 0.214 7.902 5.216 1.00 0.00 O ATOM 323 CB GLN A 23 -2.472 8.881 3.855 1.00 0.00 C ATOM 324 CG GLN A 23 -3.374 8.738 2.627 1.00 0.00 C ATOM 325 CD GLN A 23 -3.936 10.108 2.244 1.00 0.00 C ATOM 326 OE1 GLN A 23 -3.854 11.047 3.011 1.00 0.00 O ATOM 327 NE2 GLN A 23 -4.507 10.264 1.080 1.00 0.00 N ATOM 0 H GLN A 23 -4.015 7.080 4.614 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.451 7.033 3.423 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.027 9.334 4.676 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.637 9.545 3.631 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.809 8.319 1.794 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.189 8.046 2.840 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.576 9.476 0.436 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.884 11.174 0.815 1.00 0.00 H new ATOM 336 N LEU A 24 -1.416 7.521 6.636 1.00 0.00 N ATOM 337 CA LEU A 24 -0.499 7.672 7.801 1.00 0.00 C ATOM 338 C LEU A 24 0.711 6.753 7.621 1.00 0.00 C ATOM 339 O LEU A 24 1.825 7.104 7.956 1.00 0.00 O ATOM 340 CB LEU A 24 -1.239 7.294 9.086 1.00 0.00 C ATOM 341 CG LEU A 24 -0.335 7.554 10.292 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.088 9.057 10.431 1.00 0.00 C ATOM 343 CD2 LEU A 24 -1.015 7.031 11.559 1.00 0.00 C ATOM 0 H LEU A 24 -2.386 7.311 6.872 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.163 8.707 7.866 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.157 7.876 9.174 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.529 6.244 9.055 1.00 0.00 H new ATOM 0 HG LEU A 24 0.616 7.041 10.150 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.556 9.242 11.291 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.395 9.431 9.528 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.039 9.570 10.573 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.372 7.215 12.420 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.966 7.544 11.700 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.192 5.960 11.461 1.00 0.00 H new ATOM 355 N LEU A 25 0.501 5.577 7.095 1.00 0.00 N ATOM 356 CA LEU A 25 1.637 4.632 6.908 1.00 0.00 C ATOM 357 C LEU A 25 2.237 4.822 5.514 1.00 0.00 C ATOM 358 O LEU A 25 2.919 3.959 4.997 1.00 0.00 O ATOM 359 CB LEU A 25 1.133 3.194 7.054 1.00 0.00 C ATOM 360 CG LEU A 25 0.308 3.069 8.336 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.078 1.605 8.555 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.139 3.559 9.524 1.00 0.00 C ATOM 0 H LEU A 25 -0.408 5.231 6.787 1.00 0.00 H new ATOM 0 HA LEU A 25 2.400 4.829 7.661 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.526 2.921 6.191 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.976 2.503 7.083 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.595 3.673 8.248 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.666 1.516 9.469 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.668 1.254 7.708 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.824 1.000 8.644 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.553 3.471 10.439 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.041 2.954 9.611 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.415 4.602 9.369 1.00 0.00 H new ATOM 374 N HIS A 26 1.990 5.947 4.899 1.00 0.00 N ATOM 375 CA HIS A 26 2.553 6.193 3.541 1.00 0.00 C ATOM 376 C HIS A 26 3.992 6.695 3.668 1.00 0.00 C ATOM 377 O HIS A 26 4.242 7.768 4.181 1.00 0.00 O ATOM 378 CB HIS A 26 1.707 7.245 2.821 1.00 0.00 C ATOM 379 CG HIS A 26 2.318 7.547 1.479 1.00 0.00 C ATOM 380 ND1 HIS A 26 3.192 8.608 1.286 1.00 0.00 N ATOM 381 CD2 HIS A 26 2.192 6.936 0.255 1.00 0.00 C ATOM 382 CE1 HIS A 26 3.554 8.603 -0.011 1.00 0.00 C ATOM 383 NE2 HIS A 26 2.974 7.606 -0.679 1.00 0.00 N ATOM 0 H HIS A 26 1.423 6.706 5.278 1.00 0.00 H new ATOM 0 HA HIS A 26 2.542 5.265 2.970 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.687 6.883 2.695 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.651 8.154 3.420 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.580 6.070 0.050 1.00 0.00 H new ATOM 0 HE1 HIS A 26 4.231 9.318 -0.455 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.081 7.382 -1.668 1.00 0.00 H new ATOM 392 N CYS A 27 4.941 5.928 3.205 1.00 0.00 N ATOM 393 CA CYS A 27 6.363 6.364 3.299 1.00 0.00 C ATOM 394 C CYS A 27 6.646 6.880 4.711 1.00 0.00 C ATOM 395 O CYS A 27 7.389 7.822 4.902 1.00 0.00 O ATOM 396 CB CYS A 27 6.621 7.482 2.287 1.00 0.00 C ATOM 397 SG CYS A 27 6.497 6.816 0.608 1.00 0.00 S ATOM 0 H CYS A 27 4.793 5.019 2.766 1.00 0.00 H new ATOM 0 HA CYS A 27 7.017 5.519 3.083 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.898 8.286 2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.610 7.911 2.447 1.00 0.00 H new ATOM 402 N ASN A 28 6.060 6.268 5.704 1.00 0.00 N ATOM 403 CA ASN A 28 6.294 6.724 7.103 1.00 0.00 C ATOM 404 C ASN A 28 7.560 6.059 7.649 1.00 0.00 C ATOM 405 O ASN A 28 7.872 6.163 8.819 1.00 0.00 O ATOM 406 CB ASN A 28 5.098 6.337 7.973 1.00 0.00 C ATOM 407 CG ASN A 28 5.002 4.813 8.061 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.578 4.108 7.257 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.292 4.269 9.012 1.00 0.00 N ATOM 0 H ASN A 28 5.430 5.472 5.607 1.00 0.00 H new ATOM 0 HA ASN A 28 6.416 7.807 7.117 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.207 6.763 8.970 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.180 6.746 7.551 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.222 3.254 9.079 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.808 4.859 9.688 1.00 0.00 H new ATOM 416 N GLY A 29 8.293 5.378 6.811 1.00 0.00 N ATOM 417 CA GLY A 29 9.543 4.716 7.280 1.00 0.00 C ATOM 418 C GLY A 29 9.188 3.484 8.115 1.00 0.00 C ATOM 419 O GLY A 29 9.917 3.094 9.005 1.00 0.00 O ATOM 0 H GLY A 29 8.080 5.251 5.822 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.155 4.425 6.426 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.135 5.412 7.874 1.00 0.00 H new ATOM 423 N VAL A 30 8.073 2.868 7.836 1.00 0.00 N ATOM 424 CA VAL A 30 7.675 1.660 8.613 1.00 0.00 C ATOM 425 C VAL A 30 7.316 0.528 7.649 1.00 0.00 C ATOM 426 O VAL A 30 6.687 0.742 6.632 1.00 0.00 O ATOM 427 CB VAL A 30 6.462 1.993 9.484 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.147 0.807 10.396 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.772 3.223 10.339 1.00 0.00 C ATOM 0 H VAL A 30 7.420 3.148 7.104 1.00 0.00 H new ATOM 0 HA VAL A 30 8.504 1.346 9.248 1.00 0.00 H new ATOM 0 HB VAL A 30 5.603 2.199 8.846 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.283 1.045 11.016 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.927 -0.071 9.788 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.006 0.601 11.034 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.909 3.461 10.960 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.631 3.016 10.977 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.997 4.070 9.690 1.00 0.00 H new ATOM 439 N ASP A 31 7.711 -0.676 7.961 1.00 0.00 N ATOM 440 CA ASP A 31 7.388 -1.822 7.066 1.00 0.00 C ATOM 441 C ASP A 31 5.987 -2.344 7.390 1.00 0.00 C ATOM 442 O ASP A 31 5.702 -2.733 8.504 1.00 0.00 O ATOM 443 CB ASP A 31 8.410 -2.940 7.278 1.00 0.00 C ATOM 444 CG ASP A 31 9.793 -2.460 6.831 1.00 0.00 C ATOM 445 OD1 ASP A 31 9.862 -1.417 6.204 1.00 0.00 O ATOM 446 OD2 ASP A 31 10.759 -3.147 7.123 1.00 0.00 O ATOM 0 H ASP A 31 8.244 -0.915 8.797 1.00 0.00 H new ATOM 0 HA ASP A 31 7.422 -1.492 6.028 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.436 -3.229 8.329 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.120 -3.825 6.711 1.00 0.00 H new ATOM 451 N ASP A 32 5.110 -2.355 6.423 1.00 0.00 N ATOM 452 CA ASP A 32 3.729 -2.855 6.676 1.00 0.00 C ATOM 453 C ASP A 32 3.222 -3.600 5.439 1.00 0.00 C ATOM 454 O ASP A 32 2.698 -4.692 5.532 1.00 0.00 O ATOM 455 CB ASP A 32 2.805 -1.672 6.973 1.00 0.00 C ATOM 456 CG ASP A 32 3.151 -0.508 6.042 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.055 -0.689 4.839 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.505 0.544 6.548 1.00 0.00 O ATOM 0 H ASP A 32 5.290 -2.040 5.470 1.00 0.00 H new ATOM 0 HA ASP A 32 3.738 -3.532 7.530 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.765 -1.966 6.834 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.913 -1.364 8.013 1.00 0.00 H new ATOM 463 N CYS A 33 3.375 -3.017 4.281 1.00 0.00 N ATOM 464 CA CYS A 33 2.906 -3.695 3.040 1.00 0.00 C ATOM 465 C CYS A 33 3.593 -5.058 2.904 1.00 0.00 C ATOM 466 O CYS A 33 3.043 -5.988 2.346 1.00 0.00 O ATOM 467 CB CYS A 33 3.260 -2.834 1.824 1.00 0.00 C ATOM 468 SG CYS A 33 2.132 -1.423 1.735 1.00 0.00 S ATOM 0 H CYS A 33 3.804 -2.102 4.141 1.00 0.00 H new ATOM 0 HA CYS A 33 1.826 -3.834 3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.290 -2.486 1.899 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.190 -3.427 0.912 1.00 0.00 H new ATOM 473 N GLY A 34 4.791 -5.182 3.406 1.00 0.00 N ATOM 474 CA GLY A 34 5.512 -6.483 3.300 1.00 0.00 C ATOM 475 C GLY A 34 6.381 -6.485 2.040 1.00 0.00 C ATOM 476 O GLY A 34 7.054 -7.451 1.741 1.00 0.00 O ATOM 0 H GLY A 34 5.302 -4.440 3.885 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.132 -6.640 4.182 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.797 -7.305 3.263 1.00 0.00 H new ATOM 480 N ASN A 35 6.372 -5.409 1.300 1.00 0.00 N ATOM 481 CA ASN A 35 7.200 -5.351 0.063 1.00 0.00 C ATOM 482 C ASN A 35 7.817 -3.957 -0.072 1.00 0.00 C ATOM 483 O ASN A 35 8.334 -3.594 -1.109 1.00 0.00 O ATOM 484 CB ASN A 35 6.319 -5.638 -1.155 1.00 0.00 C ATOM 485 CG ASN A 35 5.246 -4.555 -1.276 1.00 0.00 C ATOM 486 OD1 ASN A 35 5.206 -3.632 -0.488 1.00 0.00 O ATOM 487 ND2 ASN A 35 4.365 -4.631 -2.236 1.00 0.00 N ATOM 0 H ASN A 35 5.828 -4.570 1.499 1.00 0.00 H new ATOM 0 HA ASN A 35 7.993 -6.096 0.121 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.927 -5.664 -2.059 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.852 -6.618 -1.056 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.644 -3.915 -2.324 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.398 -5.406 -2.898 1.00 0.00 H new ATOM 494 N GLN A 36 7.766 -3.173 0.971 1.00 0.00 N ATOM 495 CA GLN A 36 8.354 -1.806 0.905 1.00 0.00 C ATOM 496 C GLN A 36 7.801 -1.073 -0.319 1.00 0.00 C ATOM 497 O GLN A 36 8.403 -0.144 -0.821 1.00 0.00 O ATOM 498 CB GLN A 36 9.876 -1.910 0.794 1.00 0.00 C ATOM 499 CG GLN A 36 10.438 -2.558 2.061 1.00 0.00 C ATOM 500 CD GLN A 36 10.156 -4.061 2.033 1.00 0.00 C ATOM 501 OE1 GLN A 36 10.714 -4.782 1.231 1.00 0.00 O ATOM 502 NE2 GLN A 36 9.306 -4.569 2.884 1.00 0.00 N ATOM 0 H GLN A 36 7.343 -3.421 1.865 1.00 0.00 H new ATOM 0 HA GLN A 36 8.094 -1.254 1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.148 -2.501 -0.081 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.310 -0.919 0.657 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.511 -2.380 2.128 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.984 -2.108 2.944 1.00 0.00 H new ATOM 0 HE21 GLN A 36 8.837 -3.965 3.558 1.00 0.00 H new ATOM 0 HE22 GLN A 36 9.112 -5.570 2.875 1.00 0.00 H new ATOM 511 N ALA A 37 6.661 -1.483 -0.803 1.00 0.00 N ATOM 512 CA ALA A 37 6.068 -0.805 -1.990 1.00 0.00 C ATOM 513 C ALA A 37 5.576 0.587 -1.590 1.00 0.00 C ATOM 514 O ALA A 37 5.684 1.534 -2.342 1.00 0.00 O ATOM 515 CB ALA A 37 4.892 -1.631 -2.515 1.00 0.00 C ATOM 0 H ALA A 37 6.114 -2.258 -0.428 1.00 0.00 H new ATOM 0 HA ALA A 37 6.823 -0.712 -2.770 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.458 -1.135 -3.383 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.243 -2.623 -2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.136 -1.724 -1.735 1.00 0.00 H new ATOM 521 N ASP A 38 5.035 0.718 -0.409 1.00 0.00 N ATOM 522 CA ASP A 38 4.536 2.050 0.038 1.00 0.00 C ATOM 523 C ASP A 38 5.715 3.014 0.182 1.00 0.00 C ATOM 524 O ASP A 38 5.580 4.207 -0.006 1.00 0.00 O ATOM 525 CB ASP A 38 3.829 1.902 1.387 1.00 0.00 C ATOM 526 CG ASP A 38 4.723 1.118 2.349 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.878 0.910 2.017 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.237 0.739 3.402 1.00 0.00 O ATOM 0 H ASP A 38 4.917 -0.039 0.265 1.00 0.00 H new ATOM 0 HA ASP A 38 3.835 2.442 -0.699 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.605 2.885 1.802 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.878 1.386 1.256 1.00 0.00 H new ATOM 533 N GLU A 39 6.871 2.507 0.515 1.00 0.00 N ATOM 534 CA GLU A 39 8.056 3.396 0.670 1.00 0.00 C ATOM 535 C GLU A 39 8.617 3.743 -0.711 1.00 0.00 C ATOM 536 O GLU A 39 9.691 4.298 -0.834 1.00 0.00 O ATOM 537 CB GLU A 39 9.129 2.678 1.490 1.00 0.00 C ATOM 538 CG GLU A 39 8.920 2.973 2.976 1.00 0.00 C ATOM 539 CD GLU A 39 7.551 2.448 3.413 1.00 0.00 C ATOM 540 OE1 GLU A 39 7.459 1.269 3.711 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.619 3.235 3.443 1.00 0.00 O ATOM 0 H GLU A 39 7.045 1.517 0.686 1.00 0.00 H new ATOM 0 HA GLU A 39 7.759 4.311 1.183 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.080 1.604 1.311 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.120 3.008 1.179 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.707 2.502 3.565 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.985 4.046 3.157 1.00 0.00 H new ATOM 548 N ASP A 40 7.899 3.420 -1.751 1.00 0.00 N ATOM 549 CA ASP A 40 8.392 3.733 -3.122 1.00 0.00 C ATOM 550 C ASP A 40 8.314 5.243 -3.359 1.00 0.00 C ATOM 551 O ASP A 40 7.751 5.976 -2.572 1.00 0.00 O ATOM 552 CB ASP A 40 7.523 3.009 -4.154 1.00 0.00 C ATOM 553 CG ASP A 40 6.076 3.488 -4.028 1.00 0.00 C ATOM 554 OD1 ASP A 40 5.846 4.434 -3.293 1.00 0.00 O ATOM 555 OD2 ASP A 40 5.220 2.899 -4.671 1.00 0.00 O ATOM 0 H ASP A 40 6.993 2.953 -1.711 1.00 0.00 H new ATOM 0 HA ASP A 40 9.426 3.402 -3.221 1.00 0.00 H new ATOM 0 HB2 ASP A 40 7.896 3.204 -5.160 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.576 1.932 -3.998 1.00 0.00 H new ATOM 560 N ASN A 41 8.874 5.712 -4.441 1.00 0.00 N ATOM 561 CA ASN A 41 8.829 7.174 -4.728 1.00 0.00 C ATOM 562 C ASN A 41 9.058 7.955 -3.433 1.00 0.00 C ATOM 563 O ASN A 41 8.456 8.984 -3.202 1.00 0.00 O ATOM 564 CB ASN A 41 7.460 7.537 -5.308 1.00 0.00 C ATOM 565 CG ASN A 41 6.377 7.280 -4.259 1.00 0.00 C ATOM 566 OD1 ASN A 41 6.422 7.827 -3.175 1.00 0.00 O ATOM 567 ND2 ASN A 41 5.398 6.464 -4.537 1.00 0.00 N ATOM 0 H ASN A 41 9.360 5.147 -5.137 1.00 0.00 H new ATOM 0 HA ASN A 41 9.608 7.428 -5.447 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.447 8.584 -5.610 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.263 6.945 -6.202 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.671 6.285 -3.845 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.360 6.005 -5.447 1.00 0.00 H new ATOM 574 N CYS A 42 9.926 7.474 -2.584 1.00 0.00 N ATOM 575 CA CYS A 42 10.193 8.190 -1.305 1.00 0.00 C ATOM 576 C CYS A 42 11.661 8.006 -0.915 1.00 0.00 C ATOM 577 O CYS A 42 12.123 8.544 0.072 1.00 0.00 O ATOM 578 CB CYS A 42 9.297 7.619 -0.204 1.00 0.00 C ATOM 579 SG CYS A 42 7.579 8.099 -0.515 1.00 0.00 S ATOM 0 H CYS A 42 10.461 6.617 -2.721 1.00 0.00 H new ATOM 0 HA CYS A 42 9.981 9.252 -1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.383 6.533 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.619 7.989 0.770 1.00 0.00 H new ATOM 584 N GLY A 43 12.398 7.248 -1.681 1.00 0.00 N ATOM 585 CA GLY A 43 13.835 7.032 -1.353 1.00 0.00 C ATOM 586 C GLY A 43 14.547 6.409 -2.555 1.00 0.00 C ATOM 587 O GLY A 43 13.877 6.134 -3.537 1.00 0.00 O ATOM 588 OXT GLY A 43 15.748 6.217 -2.473 1.00 0.00 O ATOM 0 H GLY A 43 12.067 6.770 -2.519 1.00 0.00 H new ATOM 0 HA2 GLY A 43 14.305 7.980 -1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 43 13.926 6.379 -0.485 1.00 0.00 H new TER 592 GLY A 43 HETATM 593 CA CA A 44 5.017 2.365 5.352 1.00 0.00 CA