USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 451 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 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0404) USER MOD Single : A 13 GLN : amide:sc= -5.04! C(o=-5!,f=-16!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 114:sc= 0.181 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 173:sc= 0.16 (180deg=0.0328) USER MOD Single : A 43 LYS NZ :NH3+ -123:sc= -1.89! (180deg=-5.97!) USER MOD Single : A 48 ASN : amide:sc= -0.237 K(o=-0.24,f=-1.3!) USER MOD Single : A 53 GLN : amide:sc= -0.601 X(o=-0.6,f=-0.94) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -2.33 X(o=-2.3,f=-2.4) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 CYS SG : rot 160:sc= -0.762 USER MOD ----------------------------------------------------------------- ATOM 17 N GLU A 2 -13.426 -4.239 10.209 1.00 0.00 N ATOM 18 CA GLU A 2 -12.688 -5.475 9.881 1.00 0.00 C ATOM 19 C GLU A 2 -11.534 -5.231 8.888 1.00 0.00 C ATOM 20 O GLU A 2 -10.585 -6.005 8.810 1.00 0.00 O ATOM 21 CB GLU A 2 -13.635 -6.535 9.279 1.00 0.00 C ATOM 22 CG GLU A 2 -15.099 -6.521 9.761 1.00 0.00 C ATOM 23 CD GLU A 2 -15.321 -7.065 11.170 1.00 0.00 C ATOM 24 OE1 GLU A 2 -14.330 -7.100 11.932 1.00 0.00 O ATOM 25 OE2 GLU A 2 -16.493 -7.338 11.500 1.00 0.00 O ATOM 0 HA GLU A 2 -12.266 -5.832 10.820 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.634 -6.414 8.196 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.218 -7.520 9.490 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.469 -5.496 9.721 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -15.701 -7.104 9.064 1.00 0.00 H new ATOM 32 N CYS A 3 -11.573 -4.111 8.155 1.00 0.00 N ATOM 33 CA CYS A 3 -10.505 -3.687 7.240 1.00 0.00 C ATOM 34 C CYS A 3 -9.150 -3.621 7.965 1.00 0.00 C ATOM 35 O CYS A 3 -8.235 -4.395 7.685 1.00 0.00 O ATOM 36 CB CYS A 3 -10.856 -2.323 6.632 1.00 0.00 C ATOM 37 SG CYS A 3 -12.232 -2.403 5.480 1.00 0.00 S ATOM 0 H CYS A 3 -12.360 -3.463 8.181 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.419 -4.424 6.441 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -11.100 -1.626 7.434 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.981 -1.924 6.118 1.00 0.00 H new ATOM 42 N VAL A 4 -9.051 -2.720 8.949 1.00 0.00 N ATOM 43 CA VAL A 4 -7.847 -2.555 9.780 1.00 0.00 C ATOM 44 C VAL A 4 -7.431 -3.846 10.476 1.00 0.00 C ATOM 45 O VAL A 4 -6.244 -4.118 10.563 1.00 0.00 O ATOM 46 CB VAL A 4 -8.030 -1.436 10.816 1.00 0.00 C ATOM 47 CG1 VAL A 4 -8.907 -1.856 12.004 1.00 0.00 C ATOM 48 CG2 VAL A 4 -6.670 -0.948 11.328 1.00 0.00 C ATOM 0 H VAL A 4 -9.806 -2.080 9.195 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.045 -2.277 9.096 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.546 -0.625 10.302 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.999 -1.023 12.701 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.896 -2.139 11.644 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -8.450 -2.705 12.512 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.820 -0.155 12.061 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.138 -1.777 11.794 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.083 -0.564 10.493 1.00 0.00 H new ATOM 58 N SER A 5 -8.400 -4.671 10.888 1.00 0.00 N ATOM 59 CA SER A 5 -8.172 -5.956 11.561 1.00 0.00 C ATOM 60 C SER A 5 -7.381 -6.922 10.692 1.00 0.00 C ATOM 61 O SER A 5 -6.631 -7.751 11.201 1.00 0.00 O ATOM 62 CB SER A 5 -9.508 -6.588 11.954 1.00 0.00 C ATOM 63 OG SER A 5 -10.103 -5.746 12.925 1.00 0.00 O ATOM 0 H SER A 5 -9.389 -4.459 10.760 1.00 0.00 H new ATOM 0 HA SER A 5 -7.583 -5.755 12.456 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.156 -6.689 11.084 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.356 -7.590 12.356 1.00 0.00 H new ATOM 0 HG SER A 5 -10.966 -6.122 13.199 1.00 0.00 H new ATOM 69 N LYS A 6 -7.525 -6.797 9.368 1.00 0.00 N ATOM 70 CA LYS A 6 -6.723 -7.535 8.396 1.00 0.00 C ATOM 71 C LYS A 6 -5.537 -6.751 7.850 1.00 0.00 C ATOM 72 O LYS A 6 -4.747 -7.334 7.116 1.00 0.00 O ATOM 73 CB LYS A 6 -7.643 -7.991 7.259 1.00 0.00 C ATOM 74 CG LYS A 6 -8.308 -9.331 7.570 1.00 0.00 C ATOM 75 CD LYS A 6 -7.314 -10.502 7.508 1.00 0.00 C ATOM 76 CE LYS A 6 -7.086 -11.012 6.079 1.00 0.00 C ATOM 77 NZ LYS A 6 -8.256 -11.784 5.586 1.00 0.00 N ATOM 0 H LYS A 6 -8.210 -6.173 8.941 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.284 -8.390 8.911 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.410 -7.236 7.087 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.067 -8.076 6.337 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.757 -9.290 8.562 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.117 -9.506 6.861 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.361 -10.187 7.933 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.684 -11.320 8.126 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.899 -10.168 5.415 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.196 -11.641 6.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.026 -12.214 4.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.491 -12.532 6.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.071 -11.147 5.476 1.00 0.00 H new ATOM 91 N GLY A 7 -5.443 -5.459 8.146 1.00 0.00 N ATOM 92 CA GLY A 7 -4.409 -4.569 7.627 1.00 0.00 C ATOM 93 C GLY A 7 -4.713 -4.047 6.219 1.00 0.00 C ATOM 94 O GLY A 7 -3.783 -3.846 5.451 1.00 0.00 O ATOM 0 H GLY A 7 -6.100 -4.989 8.769 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.294 -3.723 8.304 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.456 -5.098 7.613 1.00 0.00 H new ATOM 98 N PHE A 8 -5.988 -3.842 5.855 1.00 0.00 N ATOM 99 CA PHE A 8 -6.385 -3.229 4.580 1.00 0.00 C ATOM 100 C PHE A 8 -6.242 -1.698 4.592 1.00 0.00 C ATOM 101 O PHE A 8 -6.075 -1.079 5.641 1.00 0.00 O ATOM 102 CB PHE A 8 -7.831 -3.619 4.242 1.00 0.00 C ATOM 103 CG PHE A 8 -7.947 -5.028 3.716 1.00 0.00 C ATOM 104 CD1 PHE A 8 -7.570 -5.300 2.394 1.00 0.00 C ATOM 105 CD2 PHE A 8 -8.398 -6.071 4.535 1.00 0.00 C ATOM 106 CE1 PHE A 8 -7.677 -6.601 1.873 1.00 0.00 C ATOM 107 CE2 PHE A 8 -8.430 -7.383 4.041 1.00 0.00 C ATOM 108 CZ PHE A 8 -8.094 -7.648 2.706 1.00 0.00 C ATOM 0 H PHE A 8 -6.780 -4.100 6.444 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.709 -3.608 3.814 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.448 -3.517 5.134 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.226 -2.925 3.500 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.194 -4.503 1.770 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -8.720 -5.865 5.545 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.439 -6.793 0.837 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.715 -8.195 4.693 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.156 -8.655 2.321 1.00 0.00 H new ATOM 118 N GLY A 9 -6.385 -1.078 3.417 1.00 0.00 N ATOM 119 CA GLY A 9 -6.280 0.366 3.204 1.00 0.00 C ATOM 120 C GLY A 9 -7.619 0.958 2.812 1.00 0.00 C ATOM 121 O GLY A 9 -8.181 0.626 1.777 1.00 0.00 O ATOM 0 H GLY A 9 -6.585 -1.588 2.557 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.919 0.846 4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.546 0.569 2.424 1.00 0.00 H new ATOM 125 N CYS A 10 -8.159 1.830 3.647 1.00 0.00 N ATOM 126 CA CYS A 10 -9.390 2.541 3.335 1.00 0.00 C ATOM 127 C CYS A 10 -9.156 3.655 2.320 1.00 0.00 C ATOM 128 O CYS A 10 -8.293 4.498 2.552 1.00 0.00 O ATOM 129 CB CYS A 10 -9.889 3.176 4.619 1.00 0.00 C ATOM 130 SG CYS A 10 -10.197 1.978 5.930 1.00 0.00 S ATOM 0 H CYS A 10 -7.760 2.065 4.556 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.106 1.836 2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.156 3.904 4.966 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.809 3.724 4.413 1.00 0.00 H new ATOM 135 N LEU A 11 -9.954 3.714 1.256 1.00 0.00 N ATOM 136 CA LEU A 11 -9.839 4.752 0.232 1.00 0.00 C ATOM 137 C LEU A 11 -11.230 5.149 -0.265 1.00 0.00 C ATOM 138 O LEU A 11 -12.162 4.385 -0.073 1.00 0.00 O ATOM 139 CB LEU A 11 -8.953 4.223 -0.911 1.00 0.00 C ATOM 140 CG LEU A 11 -7.453 4.150 -0.560 1.00 0.00 C ATOM 141 CD1 LEU A 11 -6.673 3.531 -1.718 1.00 0.00 C ATOM 142 CD2 LEU A 11 -6.902 5.539 -0.241 1.00 0.00 C ATOM 0 H LEU A 11 -10.701 3.042 1.079 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.374 5.647 0.646 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.298 3.229 -1.194 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.081 4.865 -1.783 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.338 3.523 0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.615 3.484 -1.460 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.045 2.525 -1.910 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.802 4.142 -2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.843 5.463 0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.029 6.188 -1.107 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.441 5.958 0.609 1.00 0.00 H new ATOM 154 N PRO A 12 -11.427 6.329 -0.871 1.00 0.00 N ATOM 155 CA PRO A 12 -12.694 6.714 -1.491 1.00 0.00 C ATOM 156 C PRO A 12 -13.006 5.896 -2.743 1.00 0.00 C ATOM 157 O PRO A 12 -12.116 5.616 -3.524 1.00 0.00 O ATOM 158 CB PRO A 12 -12.563 8.216 -1.768 1.00 0.00 C ATOM 159 CG PRO A 12 -11.058 8.424 -1.921 1.00 0.00 C ATOM 160 CD PRO A 12 -10.441 7.390 -0.985 1.00 0.00 C ATOM 0 HA PRO A 12 -13.542 6.509 -0.838 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.101 8.506 -2.670 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.969 8.811 -0.950 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.737 8.270 -2.951 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.766 9.437 -1.644 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.501 7.010 -1.385 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.220 7.826 -0.011 1.00 0.00 H new ATOM 168 N GLN A 13 -14.281 5.588 -3.001 1.00 0.00 N ATOM 169 CA GLN A 13 -14.731 4.856 -4.206 1.00 0.00 C ATOM 170 C GLN A 13 -14.264 5.446 -5.552 1.00 0.00 C ATOM 171 O GLN A 13 -14.408 4.785 -6.582 1.00 0.00 O ATOM 172 CB GLN A 13 -16.272 4.877 -4.277 1.00 0.00 C ATOM 173 CG GLN A 13 -17.094 4.315 -3.107 1.00 0.00 C ATOM 174 CD GLN A 13 -17.117 2.801 -3.113 1.00 0.00 C ATOM 175 OE1 GLN A 13 -16.206 2.175 -3.586 1.00 0.00 O ATOM 176 NE2 GLN A 13 -18.118 2.128 -2.599 1.00 0.00 N ATOM 0 H GLN A 13 -15.046 5.840 -2.375 1.00 0.00 H new ATOM 0 HA GLN A 13 -14.295 3.864 -4.089 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -16.578 5.913 -4.422 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -16.565 4.330 -5.173 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -16.675 4.669 -2.165 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -18.114 4.694 -3.164 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -18.909 2.624 -2.189 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -18.106 1.108 -2.610 1.00 0.00 H new ATOM 185 N SER A 14 -13.859 6.722 -5.537 1.00 0.00 N ATOM 186 CA SER A 14 -13.186 7.460 -6.607 1.00 0.00 C ATOM 187 C SER A 14 -11.726 7.009 -6.780 1.00 0.00 C ATOM 188 O SER A 14 -11.327 6.723 -7.899 1.00 0.00 O ATOM 189 CB SER A 14 -13.294 8.964 -6.299 1.00 0.00 C ATOM 190 OG SER A 14 -12.753 9.782 -7.309 1.00 0.00 O ATOM 0 H SER A 14 -14.005 7.307 -4.714 1.00 0.00 H new ATOM 0 HA SER A 14 -13.674 7.251 -7.559 1.00 0.00 H new ATOM 0 HB2 SER A 14 -14.343 9.223 -6.155 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.782 9.173 -5.360 1.00 0.00 H new ATOM 0 HG SER A 14 -12.853 10.723 -7.056 1.00 0.00 H new ATOM 196 N ASP A 15 -10.938 6.926 -5.700 1.00 0.00 N ATOM 197 CA ASP A 15 -9.540 6.440 -5.721 1.00 0.00 C ATOM 198 C ASP A 15 -9.502 4.899 -5.825 1.00 0.00 C ATOM 199 O ASP A 15 -8.665 4.330 -6.510 1.00 0.00 O ATOM 200 CB ASP A 15 -8.830 6.979 -4.454 1.00 0.00 C ATOM 201 CG ASP A 15 -7.294 7.012 -4.454 1.00 0.00 C ATOM 202 OD1 ASP A 15 -6.673 6.156 -5.109 1.00 0.00 O ATOM 203 OD2 ASP A 15 -6.768 7.895 -3.738 1.00 0.00 O ATOM 0 H ASP A 15 -11.253 7.198 -4.769 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.010 6.809 -6.599 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.187 7.993 -4.276 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.152 6.374 -3.606 1.00 0.00 H new ATOM 208 N CYS A 16 -10.470 4.204 -5.214 1.00 0.00 N ATOM 209 CA CYS A 16 -10.524 2.753 -5.127 1.00 0.00 C ATOM 210 C CYS A 16 -11.392 2.150 -6.244 1.00 0.00 C ATOM 211 O CYS A 16 -12.609 2.398 -6.252 1.00 0.00 O ATOM 212 CB CYS A 16 -11.053 2.338 -3.756 1.00 0.00 C ATOM 213 SG CYS A 16 -10.929 0.560 -3.506 1.00 0.00 S ATOM 0 H CYS A 16 -11.259 4.658 -4.754 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.513 2.367 -5.256 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -10.492 2.855 -2.978 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.093 2.648 -3.658 1.00 0.00 H new ATOM 218 N PRO A 17 -10.809 1.357 -7.175 1.00 0.00 N ATOM 219 CA PRO A 17 -11.539 0.788 -8.302 1.00 0.00 C ATOM 220 C PRO A 17 -12.639 -0.161 -7.813 1.00 0.00 C ATOM 221 O PRO A 17 -12.514 -0.796 -6.770 1.00 0.00 O ATOM 222 CB PRO A 17 -10.497 0.041 -9.147 1.00 0.00 C ATOM 223 CG PRO A 17 -9.383 -0.303 -8.165 1.00 0.00 C ATOM 224 CD PRO A 17 -9.438 0.850 -7.156 1.00 0.00 C ATOM 0 HA PRO A 17 -12.038 1.561 -8.887 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -10.921 -0.857 -9.597 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -10.129 0.663 -9.963 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.553 -1.267 -7.685 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.413 -0.360 -8.660 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.166 0.505 -6.158 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.731 1.635 -7.425 1.00 0.00 H new ATOM 232 N GLN A 18 -13.705 -0.340 -8.600 1.00 0.00 N ATOM 233 CA GLN A 18 -14.793 -1.275 -8.260 1.00 0.00 C ATOM 234 C GLN A 18 -14.329 -2.703 -7.952 1.00 0.00 C ATOM 235 O GLN A 18 -14.951 -3.368 -7.135 1.00 0.00 O ATOM 236 CB GLN A 18 -15.877 -1.294 -9.340 1.00 0.00 C ATOM 237 CG GLN A 18 -15.350 -1.860 -10.665 1.00 0.00 C ATOM 238 CD GLN A 18 -16.447 -2.011 -11.698 1.00 0.00 C ATOM 239 OE1 GLN A 18 -17.470 -2.636 -11.488 1.00 0.00 O ATOM 240 NE2 GLN A 18 -16.272 -1.451 -12.872 1.00 0.00 N ATOM 0 H GLN A 18 -13.842 0.152 -9.483 1.00 0.00 H new ATOM 0 HA GLN A 18 -15.212 -0.884 -7.333 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -16.720 -1.894 -8.998 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -16.249 -0.282 -9.499 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -14.573 -1.203 -11.056 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -14.886 -2.830 -10.485 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -15.420 -0.924 -13.064 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -16.988 -1.543 -13.593 1.00 0.00 H new ATOM 249 N GLU A 19 -13.249 -3.145 -8.600 1.00 0.00 N ATOM 250 CA GLU A 19 -12.639 -4.463 -8.408 1.00 0.00 C ATOM 251 C GLU A 19 -11.879 -4.589 -7.089 1.00 0.00 C ATOM 252 O GLU A 19 -11.605 -5.707 -6.663 1.00 0.00 O ATOM 253 CB GLU A 19 -11.688 -4.765 -9.579 1.00 0.00 C ATOM 254 CG GLU A 19 -10.378 -3.956 -9.577 1.00 0.00 C ATOM 255 CD GLU A 19 -9.381 -4.577 -10.553 1.00 0.00 C ATOM 256 OE1 GLU A 19 -9.659 -4.496 -11.769 1.00 0.00 O ATOM 257 OE2 GLU A 19 -8.389 -5.172 -10.076 1.00 0.00 O ATOM 0 H GLU A 19 -12.760 -2.579 -9.294 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.454 -5.186 -8.375 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.442 -5.827 -9.563 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -12.215 -4.574 -10.514 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.579 -2.922 -9.858 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.954 -3.937 -8.573 1.00 0.00 H new ATOM 264 N ALA A 20 -11.546 -3.445 -6.485 1.00 0.00 N ATOM 265 CA ALA A 20 -10.847 -3.338 -5.220 1.00 0.00 C ATOM 266 C ALA A 20 -11.769 -3.066 -4.033 1.00 0.00 C ATOM 267 O ALA A 20 -11.403 -3.289 -2.881 1.00 0.00 O ATOM 268 CB ALA A 20 -9.878 -2.164 -5.291 1.00 0.00 C ATOM 0 H ALA A 20 -11.770 -2.535 -6.888 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.353 -4.297 -5.064 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.346 -2.074 -4.344 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.162 -2.332 -6.095 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.432 -1.246 -5.485 1.00 0.00 H new ATOM 274 N ARG A 21 -12.954 -2.493 -4.289 1.00 0.00 N ATOM 275 CA ARG A 21 -13.984 -2.263 -3.267 1.00 0.00 C ATOM 276 C ARG A 21 -14.300 -3.550 -2.521 1.00 0.00 C ATOM 277 O ARG A 21 -14.829 -4.496 -3.098 1.00 0.00 O ATOM 278 CB ARG A 21 -15.280 -1.733 -3.874 1.00 0.00 C ATOM 279 CG ARG A 21 -15.069 -0.452 -4.662 1.00 0.00 C ATOM 280 CD ARG A 21 -16.382 -0.016 -5.304 1.00 0.00 C ATOM 281 NE ARG A 21 -16.172 1.201 -6.116 1.00 0.00 N ATOM 282 CZ ARG A 21 -17.077 1.832 -6.828 1.00 0.00 C ATOM 283 NH1 ARG A 21 -18.271 1.326 -6.977 1.00 0.00 N ATOM 284 NH2 ARG A 21 -16.814 2.979 -7.388 1.00 0.00 N ATOM 0 H ARG A 21 -13.226 -2.174 -5.219 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.580 -1.518 -2.582 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -15.709 -2.492 -4.528 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -16.003 -1.552 -3.079 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -14.697 0.333 -4.004 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -14.312 -0.608 -5.431 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -16.773 -0.818 -5.931 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -17.127 0.177 -4.532 1.00 0.00 H new ATOM 0 HE ARG A 21 -15.229 1.590 -6.124 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -18.506 0.435 -6.539 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.969 1.821 -7.531 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.892 3.401 -7.277 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -17.530 3.454 -7.938 1.00 0.00 H new ATOM 298 N LEU A 22 -14.044 -3.554 -1.218 1.00 0.00 N ATOM 299 CA LEU A 22 -14.298 -4.710 -0.374 1.00 0.00 C ATOM 300 C LEU A 22 -15.571 -4.516 0.466 1.00 0.00 C ATOM 301 O LEU A 22 -16.105 -3.415 0.610 1.00 0.00 O ATOM 302 CB LEU A 22 -13.082 -4.994 0.522 1.00 0.00 C ATOM 303 CG LEU A 22 -11.671 -4.823 -0.068 1.00 0.00 C ATOM 304 CD1 LEU A 22 -10.645 -4.524 1.026 1.00 0.00 C ATOM 305 CD2 LEU A 22 -11.307 -6.064 -0.891 1.00 0.00 C ATOM 0 H LEU A 22 -13.654 -2.754 -0.719 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.460 -5.574 -1.018 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -13.156 -4.345 1.394 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.168 -6.020 0.880 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.661 -3.961 -0.736 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.658 -4.409 0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -10.920 -3.603 1.541 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.625 -5.347 1.741 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.308 -5.943 -1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.328 -6.945 -0.249 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -12.026 -6.188 -1.701 1.00 0.00 H new ATOM 317 N SER A 23 -15.974 -5.584 1.148 1.00 0.00 N ATOM 318 CA SER A 23 -17.137 -5.624 2.049 1.00 0.00 C ATOM 319 C SER A 23 -16.745 -5.938 3.486 1.00 0.00 C ATOM 320 O SER A 23 -17.559 -6.414 4.265 1.00 0.00 O ATOM 321 CB SER A 23 -18.188 -6.596 1.515 1.00 0.00 C ATOM 322 OG SER A 23 -18.775 -6.023 0.367 1.00 0.00 O ATOM 0 H SER A 23 -15.488 -6.479 1.091 1.00 0.00 H new ATOM 0 HA SER A 23 -17.577 -4.627 2.071 1.00 0.00 H new ATOM 0 HB2 SER A 23 -17.730 -7.554 1.270 1.00 0.00 H new ATOM 0 HB3 SER A 23 -18.947 -6.790 2.273 1.00 0.00 H new ATOM 0 HG SER A 23 -19.452 -6.633 0.007 1.00 0.00 H new ATOM 328 N TYR A 24 -15.502 -5.623 3.862 1.00 0.00 N ATOM 329 CA TYR A 24 -14.999 -5.808 5.220 1.00 0.00 C ATOM 330 C TYR A 24 -15.629 -4.818 6.204 1.00 0.00 C ATOM 331 O TYR A 24 -15.465 -4.985 7.392 1.00 0.00 O ATOM 332 CB TYR A 24 -13.474 -5.653 5.246 1.00 0.00 C ATOM 333 CG TYR A 24 -12.718 -6.812 4.644 1.00 0.00 C ATOM 334 CD1 TYR A 24 -12.866 -7.099 3.282 1.00 0.00 C ATOM 335 CD2 TYR A 24 -11.880 -7.613 5.433 1.00 0.00 C ATOM 336 CE1 TYR A 24 -12.158 -8.142 2.673 1.00 0.00 C ATOM 337 CE2 TYR A 24 -11.211 -8.697 4.844 1.00 0.00 C ATOM 338 CZ TYR A 24 -11.305 -8.937 3.459 1.00 0.00 C ATOM 339 OH TYR A 24 -10.510 -9.872 2.879 1.00 0.00 O ATOM 0 H TYR A 24 -14.812 -5.228 3.223 1.00 0.00 H new ATOM 0 HA TYR A 24 -15.274 -6.816 5.532 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -13.205 -4.742 4.711 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -13.152 -5.523 6.279 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -13.542 -6.502 2.687 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -11.751 -7.398 6.483 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.265 -8.333 1.615 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.617 -9.355 5.460 1.00 0.00 H new ATOM 0 HH TYR A 24 -9.570 -9.615 2.987 1.00 0.00 H new ATOM 349 N GLY A 25 -16.291 -3.749 5.751 1.00 0.00 N ATOM 350 CA GLY A 25 -17.002 -2.815 6.634 1.00 0.00 C ATOM 351 C GLY A 25 -16.136 -2.260 7.762 1.00 0.00 C ATOM 352 O GLY A 25 -16.103 -2.749 8.889 1.00 0.00 O ATOM 0 H GLY A 25 -16.350 -3.505 4.762 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -17.384 -1.985 6.039 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -17.865 -3.322 7.066 1.00 0.00 H new ATOM 356 N GLY A 26 -15.402 -1.197 7.466 1.00 0.00 N ATOM 357 CA GLY A 26 -14.469 -0.623 8.434 1.00 0.00 C ATOM 358 C GLY A 26 -13.583 0.464 7.871 1.00 0.00 C ATOM 359 O GLY A 26 -12.455 0.610 8.325 1.00 0.00 O ATOM 0 H GLY A 26 -15.432 -0.714 6.568 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.036 -0.217 9.271 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -13.840 -1.419 8.832 1.00 0.00 H new ATOM 363 N CYS A 27 -14.090 1.180 6.872 1.00 0.00 N ATOM 364 CA CYS A 27 -13.415 2.295 6.236 1.00 0.00 C ATOM 365 C CYS A 27 -14.320 3.515 6.162 1.00 0.00 C ATOM 366 O CYS A 27 -15.537 3.364 6.167 1.00 0.00 O ATOM 367 CB CYS A 27 -12.965 1.848 4.846 1.00 0.00 C ATOM 368 SG CYS A 27 -11.513 0.788 4.966 1.00 0.00 S ATOM 0 H CYS A 27 -15.010 0.991 6.474 1.00 0.00 H new ATOM 0 HA CYS A 27 -12.547 2.589 6.825 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -13.774 1.312 4.350 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -12.737 2.720 4.233 1.00 0.00 H new ATOM 373 N SER A 28 -13.708 4.693 6.017 1.00 0.00 N ATOM 374 CA SER A 28 -14.404 5.984 5.920 1.00 0.00 C ATOM 375 C SER A 28 -15.566 5.957 4.927 1.00 0.00 C ATOM 376 O SER A 28 -16.674 6.372 5.233 1.00 0.00 O ATOM 377 CB SER A 28 -13.414 7.084 5.523 1.00 0.00 C ATOM 378 OG SER A 28 -12.633 7.441 6.646 1.00 0.00 O ATOM 0 H SER A 28 -12.693 4.781 5.962 1.00 0.00 H new ATOM 0 HA SER A 28 -14.824 6.192 6.904 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.771 6.735 4.715 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.952 7.955 5.149 1.00 0.00 H new ATOM 0 HG SER A 28 -11.998 8.143 6.393 1.00 0.00 H new ATOM 384 N THR A 29 -15.303 5.437 3.728 1.00 0.00 N ATOM 385 CA THR A 29 -16.263 5.303 2.629 1.00 0.00 C ATOM 386 C THR A 29 -16.284 3.875 2.094 1.00 0.00 C ATOM 387 O THR A 29 -17.325 3.229 2.084 1.00 0.00 O ATOM 388 CB THR A 29 -15.972 6.344 1.533 1.00 0.00 C ATOM 389 OG1 THR A 29 -16.368 5.871 0.262 1.00 0.00 O ATOM 390 CG2 THR A 29 -14.503 6.750 1.410 1.00 0.00 C ATOM 0 H THR A 29 -14.378 5.083 3.485 1.00 0.00 H new ATOM 0 HA THR A 29 -17.265 5.507 3.007 1.00 0.00 H new ATOM 0 HB THR A 29 -16.547 7.216 1.846 1.00 0.00 H new ATOM 0 HG1 THR A 29 -16.174 6.552 -0.416 1.00 0.00 H new ATOM 0 HG21 THR A 29 -14.394 7.486 0.613 1.00 0.00 H new ATOM 0 HG22 THR A 29 -14.165 7.182 2.352 1.00 0.00 H new ATOM 0 HG23 THR A 29 -13.901 5.872 1.177 1.00 0.00 H new ATOM 398 N VAL A 30 -15.142 3.385 1.623 1.00 0.00 N ATOM 399 CA VAL A 30 -14.973 2.047 1.063 1.00 0.00 C ATOM 400 C VAL A 30 -13.591 1.512 1.420 1.00 0.00 C ATOM 401 O VAL A 30 -12.614 2.245 1.598 1.00 0.00 O ATOM 402 CB VAL A 30 -15.265 2.059 -0.441 1.00 0.00 C ATOM 403 CG1 VAL A 30 -14.387 3.055 -1.176 1.00 0.00 C ATOM 404 CG2 VAL A 30 -15.169 0.700 -1.142 1.00 0.00 C ATOM 0 H VAL A 30 -14.278 3.927 1.620 1.00 0.00 H new ATOM 0 HA VAL A 30 -15.695 1.358 1.501 1.00 0.00 H new ATOM 0 HB VAL A 30 -16.312 2.359 -0.491 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -14.624 3.034 -2.240 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -14.566 4.056 -0.784 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.339 2.791 -1.033 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -15.394 0.821 -2.202 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.161 0.302 -1.028 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.884 0.009 -0.696 1.00 0.00 H new ATOM 414 N CYS A 31 -13.535 0.210 1.643 1.00 0.00 N ATOM 415 CA CYS A 31 -12.275 -0.482 1.822 1.00 0.00 C ATOM 416 C CYS A 31 -11.670 -0.804 0.457 1.00 0.00 C ATOM 417 O CYS A 31 -12.403 -1.235 -0.435 1.00 0.00 O ATOM 418 CB CYS A 31 -12.583 -1.749 2.603 1.00 0.00 C ATOM 419 SG CYS A 31 -11.286 -2.383 3.682 1.00 0.00 S ATOM 0 H CYS A 31 -14.357 -0.391 1.704 1.00 0.00 H new ATOM 0 HA CYS A 31 -11.549 0.126 2.362 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -13.469 -1.565 3.211 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -12.843 -2.531 1.890 1.00 0.00 H new ATOM 424 N CYS A 32 -10.358 -0.636 0.335 1.00 0.00 N ATOM 425 CA CYS A 32 -9.559 -0.979 -0.828 1.00 0.00 C ATOM 426 C CYS A 32 -8.516 -2.053 -0.476 1.00 0.00 C ATOM 427 O CYS A 32 -7.831 -2.003 0.556 1.00 0.00 O ATOM 428 CB CYS A 32 -8.926 0.310 -1.357 1.00 0.00 C ATOM 429 SG CYS A 32 -8.940 0.382 -3.151 1.00 0.00 S ATOM 0 H CYS A 32 -9.797 -0.235 1.087 1.00 0.00 H new ATOM 0 HA CYS A 32 -10.179 -1.414 -1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.464 1.169 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.899 0.382 -1.000 1.00 0.00 H new ATOM 434 N ASP A 33 -8.422 -3.074 -1.312 1.00 0.00 N ATOM 435 CA ASP A 33 -7.451 -4.159 -1.211 1.00 0.00 C ATOM 436 C ASP A 33 -6.058 -3.724 -1.617 1.00 0.00 C ATOM 437 O ASP A 33 -5.680 -3.679 -2.783 1.00 0.00 O ATOM 438 CB ASP A 33 -7.842 -5.411 -1.984 1.00 0.00 C ATOM 439 CG ASP A 33 -8.628 -5.142 -3.239 1.00 0.00 C ATOM 440 OD1 ASP A 33 -8.381 -4.087 -3.847 1.00 0.00 O ATOM 441 OD2 ASP A 33 -9.427 -6.034 -3.582 1.00 0.00 O ATOM 0 H ASP A 33 -9.044 -3.177 -2.114 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.448 -4.420 -0.153 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.937 -5.960 -2.246 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.430 -6.058 -1.332 1.00 0.00 H new ATOM 446 N LEU A 34 -5.218 -3.515 -0.611 1.00 0.00 N ATOM 447 CA LEU A 34 -3.844 -3.096 -0.853 1.00 0.00 C ATOM 448 C LEU A 34 -3.116 -4.059 -1.796 1.00 0.00 C ATOM 449 O LEU A 34 -2.428 -3.607 -2.694 1.00 0.00 O ATOM 450 CB LEU A 34 -3.089 -3.001 0.464 1.00 0.00 C ATOM 451 CG LEU A 34 -3.770 -2.123 1.517 1.00 0.00 C ATOM 452 CD1 LEU A 34 -3.156 -2.508 2.846 1.00 0.00 C ATOM 453 CD2 LEU A 34 -3.652 -0.629 1.217 1.00 0.00 C ATOM 0 H LEU A 34 -5.462 -3.628 0.373 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.877 -2.117 -1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.963 -4.004 0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.091 -2.608 0.270 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.846 -2.297 1.524 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.605 -1.912 3.640 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.339 -3.565 3.039 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.082 -2.325 2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.154 -0.060 1.999 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.600 -0.347 1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.118 -0.413 0.255 1.00 0.00 H new ATOM 465 N SER A 35 -3.311 -5.370 -1.602 1.00 0.00 N ATOM 466 CA SER A 35 -2.710 -6.451 -2.399 1.00 0.00 C ATOM 467 C SER A 35 -3.071 -6.377 -3.886 1.00 0.00 C ATOM 468 O SER A 35 -2.224 -6.654 -4.729 1.00 0.00 O ATOM 469 CB SER A 35 -3.155 -7.815 -1.848 1.00 0.00 C ATOM 470 OG SER A 35 -2.252 -8.843 -2.190 1.00 0.00 O ATOM 0 H SER A 35 -3.914 -5.721 -0.858 1.00 0.00 H new ATOM 0 HA SER A 35 -1.630 -6.330 -2.317 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.244 -7.756 -0.763 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.144 -8.058 -2.236 1.00 0.00 H new ATOM 0 HG SER A 35 -2.569 -9.693 -1.820 1.00 0.00 H new ATOM 548 N LYS A 41 2.102 -1.365 -0.413 1.00 0.00 N ATOM 549 CA LYS A 41 1.108 -1.355 0.659 1.00 0.00 C ATOM 550 C LYS A 41 0.680 -2.743 1.125 1.00 0.00 C ATOM 551 O LYS A 41 0.562 -2.952 2.325 1.00 0.00 O ATOM 552 CB LYS A 41 -0.119 -0.565 0.217 1.00 0.00 C ATOM 553 CG LYS A 41 0.173 0.809 -0.397 1.00 0.00 C ATOM 554 CD LYS A 41 1.120 1.698 0.424 1.00 0.00 C ATOM 555 CE LYS A 41 0.511 2.144 1.762 1.00 0.00 C ATOM 556 NZ LYS A 41 0.757 1.199 2.889 1.00 0.00 N ATOM 0 HA LYS A 41 1.591 -0.880 1.513 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.671 -1.160 -0.511 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.772 -0.428 1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.603 0.664 -1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.771 1.337 -0.533 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.046 1.155 0.615 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.382 2.579 -0.162 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.917 3.121 2.026 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.564 2.269 1.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.421 1.623 3.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.246 0.310 2.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.776 1.004 2.963 1.00 0.00 H new ATOM 570 N GLY A 42 0.473 -3.669 0.189 1.00 0.00 N ATOM 571 CA GLY A 42 0.121 -5.054 0.500 1.00 0.00 C ATOM 572 C GLY A 42 1.143 -5.749 1.407 1.00 0.00 C ATOM 573 O GLY A 42 0.759 -6.514 2.281 1.00 0.00 O ATOM 0 H GLY A 42 0.545 -3.479 -0.810 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.856 -5.074 0.983 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.029 -5.616 -0.429 1.00 0.00 H new ATOM 577 N LYS A 43 2.438 -5.452 1.223 1.00 0.00 N ATOM 578 CA LYS A 43 3.572 -5.931 2.037 1.00 0.00 C ATOM 579 C LYS A 43 3.864 -5.069 3.279 1.00 0.00 C ATOM 580 O LYS A 43 4.977 -5.129 3.794 1.00 0.00 O ATOM 581 CB LYS A 43 4.834 -6.048 1.160 1.00 0.00 C ATOM 582 CG LYS A 43 4.655 -6.984 -0.046 1.00 0.00 C ATOM 583 CD LYS A 43 6.007 -7.316 -0.695 1.00 0.00 C ATOM 584 CE LYS A 43 6.445 -6.274 -1.722 1.00 0.00 C ATOM 585 NZ LYS A 43 5.709 -6.437 -2.995 1.00 0.00 N ATOM 0 H LYS A 43 2.741 -4.841 0.465 1.00 0.00 H new ATOM 0 HA LYS A 43 3.281 -6.910 2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.112 -5.057 0.803 1.00 0.00 H new ATOM 0 HB3 LYS A 43 5.660 -6.410 1.772 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.166 -7.904 0.274 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.001 -6.514 -0.781 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.768 -7.395 0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.943 -8.291 -1.179 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.274 -5.273 -1.325 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.516 -6.366 -1.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.386 -6.574 -3.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.083 -7.265 -2.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.140 -5.586 -3.178 1.00 0.00 H new ATOM 599 N GLY A 44 2.918 -4.220 3.690 1.00 0.00 N ATOM 600 CA GLY A 44 3.052 -3.323 4.842 1.00 0.00 C ATOM 601 C GLY A 44 4.274 -2.402 4.745 1.00 0.00 C ATOM 602 O GLY A 44 5.045 -2.252 5.687 1.00 0.00 O ATOM 0 H GLY A 44 2.017 -4.135 3.220 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.152 -2.715 4.929 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.124 -3.918 5.752 1.00 0.00 H new ATOM 606 N GLY A 45 4.442 -1.772 3.581 1.00 0.00 N ATOM 607 CA GLY A 45 5.498 -0.810 3.302 1.00 0.00 C ATOM 608 C GLY A 45 5.044 0.638 3.360 1.00 0.00 C ATOM 609 O GLY A 45 3.843 0.946 3.263 1.00 0.00 O ATOM 0 H GLY A 45 3.824 -1.926 2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.307 -0.956 4.018 1.00 0.00 H new ATOM 0 HA3 GLY A 45 5.908 -1.012 2.313 1.00 0.00 H new ATOM 613 N GLU A 46 6.057 1.501 3.434 1.00 0.00 N ATOM 614 CA GLU A 46 5.940 2.942 3.592 1.00 0.00 C ATOM 615 C GLU A 46 6.860 3.672 2.600 1.00 0.00 C ATOM 616 O GLU A 46 7.966 3.232 2.273 1.00 0.00 O ATOM 617 CB GLU A 46 6.273 3.308 5.053 1.00 0.00 C ATOM 618 CG GLU A 46 6.081 4.800 5.362 1.00 0.00 C ATOM 619 CD GLU A 46 4.622 5.266 5.208 1.00 0.00 C ATOM 620 OE1 GLU A 46 3.697 4.453 5.440 1.00 0.00 O ATOM 621 OE2 GLU A 46 4.452 6.413 4.747 1.00 0.00 O ATOM 0 H GLU A 46 7.028 1.194 3.382 1.00 0.00 H new ATOM 0 HA GLU A 46 4.921 3.259 3.372 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.642 2.721 5.721 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.306 3.030 5.264 1.00 0.00 H new ATOM 0 HG2 GLU A 46 6.414 5.000 6.380 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.716 5.387 4.698 1.00 0.00 H new ATOM 628 N CYS A 47 6.414 4.830 2.124 1.00 0.00 N ATOM 629 CA CYS A 47 7.202 5.686 1.245 1.00 0.00 C ATOM 630 C CYS A 47 8.319 6.383 2.014 1.00 0.00 C ATOM 631 O CYS A 47 8.073 7.108 2.971 1.00 0.00 O ATOM 632 CB CYS A 47 6.278 6.688 0.558 1.00 0.00 C ATOM 633 SG CYS A 47 5.280 5.917 -0.751 1.00 0.00 S ATOM 0 H CYS A 47 5.489 5.203 2.339 1.00 0.00 H new ATOM 0 HA CYS A 47 7.682 5.074 0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.617 7.137 1.299 1.00 0.00 H new ATOM 0 HB3 CYS A 47 6.873 7.495 0.131 1.00 0.00 H new ATOM 638 N ASN A 48 9.565 6.158 1.605 1.00 0.00 N ATOM 639 CA ASN A 48 10.741 6.781 2.196 1.00 0.00 C ATOM 640 C ASN A 48 11.520 7.604 1.151 1.00 0.00 C ATOM 641 O ASN A 48 11.502 7.299 -0.048 1.00 0.00 O ATOM 642 CB ASN A 48 11.593 5.707 2.897 1.00 0.00 C ATOM 643 CG ASN A 48 11.122 5.467 4.319 1.00 0.00 C ATOM 644 OD1 ASN A 48 11.833 5.742 5.273 1.00 0.00 O ATOM 645 ND2 ASN A 48 9.908 5.012 4.513 1.00 0.00 N ATOM 0 H ASN A 48 9.787 5.524 0.838 1.00 0.00 H new ATOM 0 HA ASN A 48 10.437 7.498 2.958 1.00 0.00 H new ATOM 0 HB2 ASN A 48 11.542 4.775 2.333 1.00 0.00 H new ATOM 0 HB3 ASN A 48 12.638 6.018 2.906 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.556 4.887 5.462 1.00 0.00 H new ATOM 0 HD22 ASN A 48 9.316 4.783 3.715 1.00 0.00 H new ATOM 652 N PRO A 49 12.202 8.677 1.590 1.00 0.00 N ATOM 653 CA PRO A 49 13.038 9.484 0.712 1.00 0.00 C ATOM 654 C PRO A 49 14.277 8.693 0.271 1.00 0.00 C ATOM 655 O PRO A 49 14.766 7.835 1.001 1.00 0.00 O ATOM 656 CB PRO A 49 13.410 10.721 1.540 1.00 0.00 C ATOM 657 CG PRO A 49 13.313 10.256 2.993 1.00 0.00 C ATOM 658 CD PRO A 49 12.215 9.195 2.952 1.00 0.00 C ATOM 0 HA PRO A 49 12.526 9.767 -0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 49 14.415 11.070 1.302 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.730 11.549 1.343 1.00 0.00 H new ATOM 0 HG2 PRO A 49 14.258 9.843 3.347 1.00 0.00 H new ATOM 0 HG3 PRO A 49 13.054 11.077 3.661 1.00 0.00 H new ATOM 0 HD2 PRO A 49 12.415 8.399 3.669 1.00 0.00 H new ATOM 0 HD3 PRO A 49 11.248 9.625 3.214 1.00 0.00 H new ATOM 666 N LEU A 50 14.845 9.034 -0.887 1.00 0.00 N ATOM 667 CA LEU A 50 16.103 8.441 -1.382 1.00 0.00 C ATOM 668 C LEU A 50 17.308 8.663 -0.456 1.00 0.00 C ATOM 669 O LEU A 50 18.262 7.898 -0.536 1.00 0.00 O ATOM 670 CB LEU A 50 16.451 8.993 -2.774 1.00 0.00 C ATOM 671 CG LEU A 50 15.402 8.718 -3.858 1.00 0.00 C ATOM 672 CD1 LEU A 50 15.756 9.458 -5.141 1.00 0.00 C ATOM 673 CD2 LEU A 50 15.258 7.248 -4.196 1.00 0.00 C ATOM 0 H LEU A 50 14.449 9.732 -1.516 1.00 0.00 H new ATOM 0 HA LEU A 50 15.915 7.368 -1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 50 16.597 10.070 -2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 50 17.402 8.564 -3.092 1.00 0.00 H new ATOM 0 HG LEU A 50 14.456 9.069 -3.445 1.00 0.00 H new ATOM 0 HD11 LEU A 50 15.001 9.252 -5.900 1.00 0.00 H new ATOM 0 HD12 LEU A 50 15.791 10.530 -4.945 1.00 0.00 H new ATOM 0 HD13 LEU A 50 16.730 9.123 -5.497 1.00 0.00 H new ATOM 0 HD21 LEU A 50 14.500 7.125 -4.969 1.00 0.00 H new ATOM 0 HD22 LEU A 50 16.211 6.863 -4.558 1.00 0.00 H new ATOM 0 HD23 LEU A 50 14.959 6.697 -3.304 1.00 0.00 H new ATOM 685 N ASP A 51 17.229 9.670 0.415 1.00 0.00 N ATOM 686 CA ASP A 51 18.190 9.976 1.481 1.00 0.00 C ATOM 687 C ASP A 51 18.142 8.938 2.613 1.00 0.00 C ATOM 688 O ASP A 51 19.083 8.832 3.382 1.00 0.00 O ATOM 689 CB ASP A 51 17.875 11.391 2.005 1.00 0.00 C ATOM 690 CG ASP A 51 18.512 11.702 3.363 1.00 0.00 C ATOM 691 OD1 ASP A 51 19.687 12.128 3.369 1.00 0.00 O ATOM 692 OD2 ASP A 51 17.764 11.557 4.360 1.00 0.00 O ATOM 0 H ASP A 51 16.452 10.331 0.397 1.00 0.00 H new ATOM 0 HA ASP A 51 19.204 9.937 1.082 1.00 0.00 H new ATOM 0 HB2 ASP A 51 18.220 12.124 1.276 1.00 0.00 H new ATOM 0 HB3 ASP A 51 16.794 11.506 2.086 1.00 0.00 H new ATOM 697 N ARG A 52 17.077 8.127 2.718 1.00 0.00 N ATOM 698 CA ARG A 52 16.973 7.074 3.728 1.00 0.00 C ATOM 699 C ARG A 52 17.485 5.745 3.169 1.00 0.00 C ATOM 700 O ARG A 52 17.095 5.299 2.084 1.00 0.00 O ATOM 701 CB ARG A 52 15.526 6.991 4.230 1.00 0.00 C ATOM 702 CG ARG A 52 15.416 6.303 5.602 1.00 0.00 C ATOM 703 CD ARG A 52 15.751 7.236 6.779 1.00 0.00 C ATOM 704 NE ARG A 52 14.811 8.373 6.869 1.00 0.00 N ATOM 705 CZ ARG A 52 14.724 9.261 7.842 1.00 0.00 C ATOM 706 NH1 ARG A 52 15.482 9.183 8.897 1.00 0.00 N ATOM 707 NH2 ARG A 52 13.869 10.242 7.781 1.00 0.00 N ATOM 0 H ARG A 52 16.266 8.187 2.102 1.00 0.00 H new ATOM 0 HA ARG A 52 17.605 7.312 4.584 1.00 0.00 H new ATOM 0 HB2 ARG A 52 15.110 7.996 4.297 1.00 0.00 H new ATOM 0 HB3 ARG A 52 14.924 6.445 3.504 1.00 0.00 H new ATOM 0 HG2 ARG A 52 14.404 5.919 5.728 1.00 0.00 H new ATOM 0 HG3 ARG A 52 16.087 5.445 5.625 1.00 0.00 H new ATOM 0 HD2 ARG A 52 15.725 6.669 7.710 1.00 0.00 H new ATOM 0 HD3 ARG A 52 16.767 7.614 6.664 1.00 0.00 H new ATOM 0 HE ARG A 52 14.157 8.484 6.094 1.00 0.00 H new ATOM 0 HH11 ARG A 52 16.159 8.425 8.983 1.00 0.00 H new ATOM 0 HH12 ARG A 52 15.399 9.880 9.637 1.00 0.00 H new ATOM 0 HH21 ARG A 52 13.254 10.333 6.973 1.00 0.00 H new ATOM 0 HH22 ARG A 52 13.815 10.919 8.542 1.00 0.00 H new ATOM 721 N GLN A 53 18.333 5.073 3.945 1.00 0.00 N ATOM 722 CA GLN A 53 18.839 3.737 3.626 1.00 0.00 C ATOM 723 C GLN A 53 17.921 2.668 4.210 1.00 0.00 C ATOM 724 O GLN A 53 17.729 2.600 5.423 1.00 0.00 O ATOM 725 CB GLN A 53 20.266 3.524 4.144 1.00 0.00 C ATOM 726 CG GLN A 53 21.257 4.573 3.627 1.00 0.00 C ATOM 727 CD GLN A 53 21.225 5.842 4.457 1.00 0.00 C ATOM 728 OE1 GLN A 53 20.947 6.902 3.965 1.00 0.00 O ATOM 729 NE2 GLN A 53 21.473 5.800 5.745 1.00 0.00 N ATOM 0 H GLN A 53 18.693 5.444 4.824 1.00 0.00 H new ATOM 0 HA GLN A 53 18.858 3.653 2.539 1.00 0.00 H new ATOM 0 HB2 GLN A 53 20.258 3.547 5.234 1.00 0.00 H new ATOM 0 HB3 GLN A 53 20.609 2.532 3.849 1.00 0.00 H new ATOM 0 HG2 GLN A 53 22.264 4.157 3.639 1.00 0.00 H new ATOM 0 HG3 GLN A 53 21.023 4.812 2.590 1.00 0.00 H new ATOM 0 HE21 GLN A 53 21.712 4.914 6.190 1.00 0.00 H new ATOM 0 HE22 GLN A 53 21.427 6.654 6.301 1.00 0.00 H new ATOM 738 N CYS A 54 17.352 1.835 3.346 1.00 0.00 N ATOM 739 CA CYS A 54 16.467 0.739 3.710 1.00 0.00 C ATOM 740 C CYS A 54 16.255 -0.192 2.511 1.00 0.00 C ATOM 741 O CYS A 54 16.617 0.140 1.378 1.00 0.00 O ATOM 742 CB CYS A 54 15.154 1.300 4.287 1.00 0.00 C ATOM 743 SG CYS A 54 14.521 2.859 3.600 1.00 0.00 S ATOM 0 H CYS A 54 17.500 1.908 2.339 1.00 0.00 H new ATOM 0 HA CYS A 54 16.922 0.132 4.493 1.00 0.00 H new ATOM 0 HB2 CYS A 54 14.382 0.541 4.161 1.00 0.00 H new ATOM 0 HB3 CYS A 54 15.292 1.439 5.359 1.00 0.00 H new ATOM 748 N LYS A 55 15.696 -1.378 2.777 1.00 0.00 N ATOM 749 CA LYS A 55 15.333 -2.370 1.762 1.00 0.00 C ATOM 750 C LYS A 55 14.124 -1.864 0.987 1.00 0.00 C ATOM 751 O LYS A 55 13.027 -1.806 1.538 1.00 0.00 O ATOM 752 CB LYS A 55 15.020 -3.718 2.426 1.00 0.00 C ATOM 753 CG LYS A 55 14.897 -4.837 1.380 1.00 0.00 C ATOM 754 CD LYS A 55 14.165 -6.041 1.977 1.00 0.00 C ATOM 755 CE LYS A 55 14.473 -7.305 1.171 1.00 0.00 C ATOM 756 NZ LYS A 55 13.707 -8.464 1.689 1.00 0.00 N ATOM 0 H LYS A 55 15.479 -1.680 3.727 1.00 0.00 H new ATOM 0 HA LYS A 55 16.168 -2.516 1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 55 15.807 -3.967 3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 55 14.091 -3.641 2.991 1.00 0.00 H new ATOM 0 HG2 LYS A 55 14.357 -4.471 0.507 1.00 0.00 H new ATOM 0 HG3 LYS A 55 15.888 -5.137 1.040 1.00 0.00 H new ATOM 0 HD2 LYS A 55 14.468 -6.181 3.015 1.00 0.00 H new ATOM 0 HD3 LYS A 55 13.091 -5.857 1.980 1.00 0.00 H new ATOM 0 HE2 LYS A 55 14.227 -7.141 0.122 1.00 0.00 H new ATOM 0 HE3 LYS A 55 15.541 -7.520 1.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 13.933 -9.309 1.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 13.962 -8.632 2.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 12.688 -8.265 1.621 1.00 0.00 H new ATOM 770 N GLU A 56 14.330 -1.547 -0.280 1.00 0.00 N ATOM 771 CA GLU A 56 13.278 -1.133 -1.197 1.00 0.00 C ATOM 772 C GLU A 56 13.213 -2.106 -2.378 1.00 0.00 C ATOM 773 O GLU A 56 14.231 -2.666 -2.791 1.00 0.00 O ATOM 774 CB GLU A 56 13.521 0.333 -1.580 1.00 0.00 C ATOM 775 CG GLU A 56 14.583 0.501 -2.679 1.00 0.00 C ATOM 776 CD GLU A 56 14.026 0.471 -4.103 1.00 0.00 C ATOM 777 OE1 GLU A 56 12.803 0.669 -4.231 1.00 0.00 O ATOM 778 OE2 GLU A 56 14.834 0.323 -5.041 1.00 0.00 O ATOM 0 H GLU A 56 15.254 -1.570 -0.711 1.00 0.00 H new ATOM 0 HA GLU A 56 12.291 -1.175 -0.737 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.583 0.774 -1.919 1.00 0.00 H new ATOM 0 HB3 GLU A 56 13.832 0.887 -0.694 1.00 0.00 H new ATOM 0 HG2 GLU A 56 15.102 1.447 -2.524 1.00 0.00 H new ATOM 0 HG3 GLU A 56 15.325 -0.291 -2.575 1.00 0.00 H new ATOM 785 N LEU A 57 12.001 -2.386 -2.849 1.00 0.00 N ATOM 786 CA LEU A 57 11.762 -3.242 -4.009 1.00 0.00 C ATOM 787 C LEU A 57 11.539 -2.415 -5.266 1.00 0.00 C ATOM 788 O LEU A 57 10.732 -1.491 -5.269 1.00 0.00 O ATOM 789 CB LEU A 57 10.502 -4.083 -3.783 1.00 0.00 C ATOM 790 CG LEU A 57 10.712 -5.444 -3.129 1.00 0.00 C ATOM 791 CD1 LEU A 57 11.365 -6.428 -4.106 1.00 0.00 C ATOM 792 CD2 LEU A 57 11.463 -5.355 -1.795 1.00 0.00 C ATOM 0 H LEU A 57 11.146 -2.020 -2.431 1.00 0.00 H new ATOM 0 HA LEU A 57 12.641 -3.875 -4.134 1.00 0.00 H new ATOM 0 HB2 LEU A 57 9.812 -3.508 -3.165 1.00 0.00 H new ATOM 0 HB3 LEU A 57 10.015 -4.237 -4.746 1.00 0.00 H new ATOM 0 HG LEU A 57 9.726 -5.835 -2.880 1.00 0.00 H new ATOM 0 HD11 LEU A 57 11.504 -7.391 -3.614 1.00 0.00 H new ATOM 0 HD12 LEU A 57 10.723 -6.555 -4.978 1.00 0.00 H new ATOM 0 HD13 LEU A 57 12.333 -6.039 -4.421 1.00 0.00 H new ATOM 0 HD21 LEU A 57 11.582 -6.355 -1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 57 12.445 -4.911 -1.959 1.00 0.00 H new ATOM 0 HD23 LEU A 57 10.896 -4.736 -1.099 1.00 0.00 H new ATOM 804 N GLN A 58 12.081 -2.899 -6.380 1.00 0.00 N ATOM 805 CA GLN A 58 12.002 -2.218 -7.676 1.00 0.00 C ATOM 806 C GLN A 58 10.551 -2.069 -8.163 1.00 0.00 C ATOM 807 O GLN A 58 10.174 -1.033 -8.704 1.00 0.00 O ATOM 808 CB GLN A 58 12.825 -2.992 -8.714 1.00 0.00 C ATOM 809 CG GLN A 58 14.335 -2.960 -8.430 1.00 0.00 C ATOM 810 CD GLN A 58 15.098 -3.863 -9.395 1.00 0.00 C ATOM 811 OE1 GLN A 58 15.746 -3.437 -10.333 1.00 0.00 O ATOM 812 NE2 GLN A 58 15.037 -5.166 -9.222 1.00 0.00 N ATOM 0 H GLN A 58 12.592 -3.781 -6.413 1.00 0.00 H new ATOM 0 HA GLN A 58 12.408 -1.214 -7.550 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.487 -4.028 -8.738 1.00 0.00 H new ATOM 0 HB3 GLN A 58 12.638 -2.573 -9.703 1.00 0.00 H new ATOM 0 HG2 GLN A 58 14.702 -1.938 -8.517 1.00 0.00 H new ATOM 0 HG3 GLN A 58 14.522 -3.279 -7.405 1.00 0.00 H new ATOM 0 HE21 GLN A 58 14.502 -5.553 -8.445 1.00 0.00 H new ATOM 0 HE22 GLN A 58 15.525 -5.789 -9.865 1.00 0.00 H new ATOM 821 N ALA A 59 9.723 -3.101 -7.956 1.00 0.00 N ATOM 822 CA ALA A 59 8.309 -3.087 -8.339 1.00 0.00 C ATOM 823 C ALA A 59 7.461 -2.255 -7.361 1.00 0.00 C ATOM 824 O ALA A 59 6.496 -1.599 -7.741 1.00 0.00 O ATOM 825 CB ALA A 59 7.790 -4.532 -8.390 1.00 0.00 C ATOM 0 H ALA A 59 10.019 -3.972 -7.516 1.00 0.00 H new ATOM 0 HA ALA A 59 8.222 -2.622 -9.321 1.00 0.00 H new ATOM 0 HB1 ALA A 59 6.738 -4.531 -8.674 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.364 -5.099 -9.123 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.900 -4.993 -7.408 1.00 0.00 H new ATOM 831 N GLU A 60 7.859 -2.248 -6.090 1.00 0.00 N ATOM 832 CA GLU A 60 7.167 -1.496 -5.047 1.00 0.00 C ATOM 833 C GLU A 60 7.468 0.005 -5.083 1.00 0.00 C ATOM 834 O GLU A 60 6.580 0.805 -4.801 1.00 0.00 O ATOM 835 CB GLU A 60 7.573 -2.013 -3.673 1.00 0.00 C ATOM 836 CG GLU A 60 7.140 -3.436 -3.315 1.00 0.00 C ATOM 837 CD GLU A 60 6.948 -4.440 -4.449 1.00 0.00 C ATOM 838 OE1 GLU A 60 5.801 -4.520 -4.937 1.00 0.00 O ATOM 839 OE2 GLU A 60 7.715 -5.428 -4.472 1.00 0.00 O ATOM 0 H GLU A 60 8.672 -2.765 -5.755 1.00 0.00 H new ATOM 0 HA GLU A 60 6.103 -1.639 -5.234 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.659 -1.959 -3.597 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.167 -1.335 -2.922 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.881 -3.847 -2.629 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.200 -3.370 -2.767 1.00 0.00 H new ATOM 846 N SER A 61 8.691 0.409 -5.428 1.00 0.00 N ATOM 847 CA SER A 61 9.091 1.804 -5.622 1.00 0.00 C ATOM 848 C SER A 61 8.163 2.547 -6.585 1.00 0.00 C ATOM 849 O SER A 61 7.830 3.715 -6.375 1.00 0.00 O ATOM 850 CB SER A 61 10.515 1.855 -6.168 1.00 0.00 C ATOM 851 OG SER A 61 10.981 3.155 -5.889 1.00 0.00 O ATOM 0 H SER A 61 9.456 -0.247 -5.585 1.00 0.00 H new ATOM 0 HA SER A 61 9.030 2.296 -4.651 1.00 0.00 H new ATOM 0 HB2 SER A 61 11.144 1.103 -5.693 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.532 1.654 -7.239 1.00 0.00 H new ATOM 0 HG SER A 61 11.900 3.251 -6.217 1.00 0.00 H new ATOM 857 N ALA A 62 7.660 1.832 -7.602 1.00 0.00 N ATOM 858 CA ALA A 62 6.700 2.349 -8.575 1.00 0.00 C ATOM 859 C ALA A 62 5.426 2.919 -7.912 1.00 0.00 C ATOM 860 O ALA A 62 4.866 3.888 -8.417 1.00 0.00 O ATOM 861 CB ALA A 62 6.345 1.241 -9.583 1.00 0.00 C ATOM 0 H ALA A 62 7.917 0.859 -7.770 1.00 0.00 H new ATOM 0 HA ALA A 62 7.171 3.183 -9.096 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.629 1.626 -10.309 1.00 0.00 H new ATOM 0 HB2 ALA A 62 7.248 0.917 -10.100 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.906 0.395 -9.054 1.00 0.00 H new ATOM 867 N SER A 63 4.997 2.338 -6.778 1.00 0.00 N ATOM 868 CA SER A 63 3.864 2.788 -5.947 1.00 0.00 C ATOM 869 C SER A 63 4.088 4.208 -5.431 1.00 0.00 C ATOM 870 O SER A 63 3.245 5.070 -5.657 1.00 0.00 O ATOM 871 CB SER A 63 3.640 1.810 -4.780 1.00 0.00 C ATOM 872 OG SER A 63 2.620 2.176 -3.869 1.00 0.00 O ATOM 0 H SER A 63 5.449 1.506 -6.398 1.00 0.00 H new ATOM 0 HA SER A 63 2.968 2.801 -6.568 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.402 0.829 -5.191 1.00 0.00 H new ATOM 0 HB3 SER A 63 4.575 1.707 -4.230 1.00 0.00 H new ATOM 0 HG SER A 63 2.550 1.497 -3.166 1.00 0.00 H new ATOM 878 N CYS A 64 5.210 4.460 -4.754 1.00 0.00 N ATOM 879 CA CYS A 64 5.546 5.795 -4.258 1.00 0.00 C ATOM 880 C CYS A 64 5.735 6.811 -5.390 1.00 0.00 C ATOM 881 O CYS A 64 5.281 7.948 -5.282 1.00 0.00 O ATOM 882 CB CYS A 64 6.814 5.718 -3.409 1.00 0.00 C ATOM 883 SG CYS A 64 6.585 4.794 -1.872 1.00 0.00 S ATOM 0 H CYS A 64 5.907 3.749 -4.535 1.00 0.00 H new ATOM 0 HA CYS A 64 4.708 6.142 -3.654 1.00 0.00 H new ATOM 0 HB2 CYS A 64 7.607 5.250 -3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 64 7.147 6.728 -3.172 1.00 0.00 H new ATOM 888 N GLY A 65 6.429 6.411 -6.457 1.00 0.00 N ATOM 889 CA GLY A 65 6.684 7.242 -7.628 1.00 0.00 C ATOM 890 C GLY A 65 8.170 7.508 -7.862 1.00 0.00 C ATOM 891 O GLY A 65 9.045 7.128 -7.083 1.00 0.00 O ATOM 0 H GLY A 65 6.837 5.479 -6.530 1.00 0.00 H new ATOM 0 HA2 GLY A 65 6.265 6.756 -8.509 1.00 0.00 H new ATOM 0 HA3 GLY A 65 6.165 8.193 -7.511 1.00 0.00 H new ATOM 895 N LYS A 66 8.462 8.210 -8.960 1.00 0.00 N ATOM 896 CA LYS A 66 9.832 8.596 -9.328 1.00 0.00 C ATOM 897 C LYS A 66 10.457 9.512 -8.282 1.00 0.00 C ATOM 898 O LYS A 66 9.874 10.526 -7.924 1.00 0.00 O ATOM 899 CB LYS A 66 9.875 9.253 -10.714 1.00 0.00 C ATOM 900 CG LYS A 66 9.131 10.599 -10.789 1.00 0.00 C ATOM 901 CD LYS A 66 9.273 11.249 -12.161 1.00 0.00 C ATOM 902 CE LYS A 66 8.129 12.245 -12.388 1.00 0.00 C ATOM 903 NZ LYS A 66 8.203 13.431 -11.490 1.00 0.00 N ATOM 0 H LYS A 66 7.755 8.529 -9.622 1.00 0.00 H new ATOM 0 HA LYS A 66 10.422 7.680 -9.368 1.00 0.00 H new ATOM 0 HB2 LYS A 66 10.915 9.408 -11.000 1.00 0.00 H new ATOM 0 HB3 LYS A 66 9.442 8.568 -11.444 1.00 0.00 H new ATOM 0 HG2 LYS A 66 8.075 10.443 -10.568 1.00 0.00 H new ATOM 0 HG3 LYS A 66 9.520 11.273 -10.026 1.00 0.00 H new ATOM 0 HD2 LYS A 66 10.232 11.761 -12.233 1.00 0.00 H new ATOM 0 HD3 LYS A 66 9.261 10.485 -12.938 1.00 0.00 H new ATOM 0 HE2 LYS A 66 8.147 12.580 -13.425 1.00 0.00 H new ATOM 0 HE3 LYS A 66 7.177 11.738 -12.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 7.405 14.068 -11.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 8.158 13.119 -10.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 9.098 13.935 -11.654 1.00 0.00 H new ATOM 917 N GLY A 67 11.678 9.201 -7.869 1.00 0.00 N ATOM 918 CA GLY A 67 12.386 10.004 -6.874 1.00 0.00 C ATOM 919 C GLY A 67 12.138 9.563 -5.429 1.00 0.00 C ATOM 920 O GLY A 67 12.723 10.158 -4.530 1.00 0.00 O ATOM 0 H GLY A 67 12.203 8.395 -8.208 1.00 0.00 H new ATOM 0 HA2 GLY A 67 13.456 9.958 -7.079 1.00 0.00 H new ATOM 0 HA3 GLY A 67 12.085 11.046 -6.982 1.00 0.00 H new ATOM 924 N GLN A 68 11.287 8.563 -5.183 1.00 0.00 N ATOM 925 CA GLN A 68 10.975 7.993 -3.876 1.00 0.00 C ATOM 926 C GLN A 68 11.334 6.494 -3.865 1.00 0.00 C ATOM 927 O GLN A 68 11.541 5.900 -4.918 1.00 0.00 O ATOM 928 CB GLN A 68 9.472 8.209 -3.630 1.00 0.00 C ATOM 929 CG GLN A 68 8.964 9.640 -3.355 1.00 0.00 C ATOM 930 CD GLN A 68 9.699 10.785 -4.049 1.00 0.00 C ATOM 931 OE1 GLN A 68 9.528 11.097 -5.209 1.00 0.00 O ATOM 932 NE2 GLN A 68 10.604 11.452 -3.375 1.00 0.00 N ATOM 0 H GLN A 68 10.770 8.106 -5.935 1.00 0.00 H new ATOM 0 HA GLN A 68 11.551 8.473 -3.085 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.937 7.830 -4.501 1.00 0.00 H new ATOM 0 HB3 GLN A 68 9.183 7.587 -2.783 1.00 0.00 H new ATOM 0 HG2 GLN A 68 7.914 9.688 -3.644 1.00 0.00 H new ATOM 0 HG3 GLN A 68 9.007 9.813 -2.280 1.00 0.00 H new ATOM 0 HE21 GLN A 68 10.782 11.224 -2.397 1.00 0.00 H new ATOM 0 HE22 GLN A 68 11.130 12.199 -3.829 1.00 0.00 H new ATOM 941 N LYS A 69 11.424 5.885 -2.673 1.00 0.00 N ATOM 942 CA LYS A 69 11.752 4.469 -2.442 1.00 0.00 C ATOM 943 C LYS A 69 10.777 3.873 -1.433 1.00 0.00 C ATOM 944 O LYS A 69 10.604 4.402 -0.336 1.00 0.00 O ATOM 945 CB LYS A 69 13.205 4.350 -1.951 1.00 0.00 C ATOM 946 CG LYS A 69 14.181 4.193 -3.128 1.00 0.00 C ATOM 947 CD LYS A 69 15.627 4.501 -2.698 1.00 0.00 C ATOM 948 CE LYS A 69 16.270 3.425 -1.832 1.00 0.00 C ATOM 949 NZ LYS A 69 17.390 3.957 -1.020 1.00 0.00 N ATOM 0 H LYS A 69 11.262 6.390 -1.802 1.00 0.00 H new ATOM 0 HA LYS A 69 11.659 3.911 -3.374 1.00 0.00 H new ATOM 0 HB2 LYS A 69 13.469 5.235 -1.372 1.00 0.00 H new ATOM 0 HB3 LYS A 69 13.296 3.493 -1.283 1.00 0.00 H new ATOM 0 HG2 LYS A 69 14.124 3.177 -3.518 1.00 0.00 H new ATOM 0 HG3 LYS A 69 13.889 4.862 -3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 69 16.236 4.643 -3.591 1.00 0.00 H new ATOM 0 HD3 LYS A 69 15.637 5.444 -2.151 1.00 0.00 H new ATOM 0 HE2 LYS A 69 15.517 2.994 -1.172 1.00 0.00 H new ATOM 0 HE3 LYS A 69 16.635 2.619 -2.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 17.798 3.191 -0.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 18.121 4.345 -1.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 17.038 4.709 -0.393 1.00 0.00 H new ATOM 963 N CYS A 70 10.121 2.784 -1.811 1.00 0.00 N ATOM 964 CA CYS A 70 9.216 2.051 -0.920 1.00 0.00 C ATOM 965 C CYS A 70 10.004 1.162 0.058 1.00 0.00 C ATOM 966 O CYS A 70 10.430 0.066 -0.310 1.00 0.00 O ATOM 967 CB CYS A 70 8.236 1.205 -1.733 1.00 0.00 C ATOM 968 SG CYS A 70 7.238 0.124 -0.662 1.00 0.00 S ATOM 0 H CYS A 70 10.198 2.379 -2.744 1.00 0.00 H new ATOM 0 HA CYS A 70 8.652 2.780 -0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 70 7.578 1.859 -2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.787 0.598 -2.452 1.00 0.00 H new ATOM 0 HG CYS A 70 6.166 -0.246 -1.297 1.00 0.00 H new ATOM 973 N CYS A 71 10.182 1.608 1.300 1.00 0.00 N ATOM 974 CA CYS A 71 10.852 0.836 2.343 1.00 0.00 C ATOM 975 C CYS A 71 9.834 0.140 3.252 1.00 0.00 C ATOM 976 O CYS A 71 8.835 0.723 3.666 1.00 0.00 O ATOM 977 CB CYS A 71 11.789 1.745 3.130 1.00 0.00 C ATOM 978 SG CYS A 71 13.238 2.246 2.162 1.00 0.00 S ATOM 0 H CYS A 71 9.862 2.524 1.613 1.00 0.00 H new ATOM 0 HA CYS A 71 11.448 0.050 1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 71 11.245 2.633 3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 71 12.118 1.230 4.032 1.00 0.00 H new ATOM 983 N VAL A 72 10.104 -1.122 3.574 1.00 0.00 N ATOM 984 CA VAL A 72 9.285 -1.934 4.481 1.00 0.00 C ATOM 985 C VAL A 72 9.941 -2.063 5.849 1.00 0.00 C ATOM 986 O VAL A 72 11.162 -2.189 5.941 1.00 0.00 O ATOM 987 CB VAL A 72 9.004 -3.330 3.895 1.00 0.00 C ATOM 988 CG1 VAL A 72 8.127 -3.240 2.644 1.00 0.00 C ATOM 989 CG2 VAL A 72 10.277 -4.113 3.526 1.00 0.00 C ATOM 0 H VAL A 72 10.913 -1.622 3.207 1.00 0.00 H new ATOM 0 HA VAL A 72 8.333 -1.417 4.599 1.00 0.00 H new ATOM 0 HB VAL A 72 8.490 -3.868 4.692 1.00 0.00 H new ATOM 0 HG11 VAL A 72 7.946 -4.241 2.254 1.00 0.00 H new ATOM 0 HG12 VAL A 72 7.176 -2.773 2.899 1.00 0.00 H new ATOM 0 HG13 VAL A 72 8.633 -2.641 1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 72 10.001 -5.086 3.120 1.00 0.00 H new ATOM 0 HG22 VAL A 72 10.843 -3.556 2.780 1.00 0.00 H new ATOM 0 HG23 VAL A 72 10.890 -4.252 4.417 1.00 0.00 H new ATOM 999 N TRP A 73 9.117 -2.086 6.897 1.00 0.00 N ATOM 1000 CA TRP A 73 9.576 -2.225 8.278 1.00 0.00 C ATOM 1001 C TRP A 73 9.307 -3.633 8.815 1.00 0.00 C ATOM 1002 O TRP A 73 10.202 -4.476 8.841 1.00 0.00 O ATOM 1003 CB TRP A 73 8.946 -1.125 9.140 1.00 0.00 C ATOM 1004 CG TRP A 73 9.270 0.268 8.732 1.00 0.00 C ATOM 1005 CD1 TRP A 73 8.389 1.200 8.308 1.00 0.00 C ATOM 1006 CD2 TRP A 73 10.575 0.904 8.724 1.00 0.00 C ATOM 1007 NE1 TRP A 73 9.066 2.375 8.036 1.00 0.00 N ATOM 1008 CE2 TRP A 73 10.422 2.244 8.268 1.00 0.00 C ATOM 1009 CE3 TRP A 73 11.874 0.470 9.061 1.00 0.00 C ATOM 1010 CZ2 TRP A 73 11.518 3.108 8.138 1.00 0.00 C ATOM 1011 CZ3 TRP A 73 12.980 1.328 8.935 1.00 0.00 C ATOM 1012 CH2 TRP A 73 12.804 2.643 8.471 1.00 0.00 C ATOM 0 H TRP A 73 8.104 -2.008 6.810 1.00 0.00 H new ATOM 0 HA TRP A 73 10.658 -2.096 8.316 1.00 0.00 H new ATOM 0 HB2 TRP A 73 7.863 -1.248 9.122 1.00 0.00 H new ATOM 0 HB3 TRP A 73 9.266 -1.267 10.172 1.00 0.00 H new ATOM 0 HD1 TRP A 73 7.325 1.051 8.199 1.00 0.00 H new ATOM 0 HE1 TRP A 73 8.620 3.231 7.706 1.00 0.00 H new ATOM 0 HE3 TRP A 73 12.021 -0.537 9.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 11.377 4.119 7.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 13.967 0.976 9.195 1.00 0.00 H new ATOM 0 HH2 TRP A 73 13.657 3.298 8.370 1.00 0.00 H new