USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 420 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 Set 1.1: A 55 HIS : no HE2:sc= -6.9! C(o=-7!,f=-7.7!) USER MOD Set 1.2: A 60 THR OG1 : rot 92:sc= -0.104 USER MOD Single : A 47 TYR OH : rot 180:sc= -0.968 USER MOD Single : A 48 SER OG : rot 180:sc= -0.123 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0449) USER MOD Single : A 65 THR OG1 : rot -76:sc= 0.632 USER MOD Single : A 68 MET CE :methyl -129:sc= -1.11 (180deg=-2.62!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 CYS SG : rot 110:sc= -1.03 USER MOD Single : A 76 TYR OH : rot 155:sc= -0.113 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 SER OG : rot -60:sc= -2.42 USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 LYS NZ :NH3+ 140:sc= 0.84 (180deg=0.137) USER MOD Single : A 85 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 92 THR OG1 : rot 180:sc= 0 USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 HIS :FLIP no HE2:sc= -3.01 F(o=-3.8!,f=-3) USER MOD Single : A 96 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 54 N TYR A 47 -4.451 4.319 5.887 1.00 0.00 N ATOM 55 CA TYR A 47 -3.949 3.040 5.393 1.00 0.00 C ATOM 56 C TYR A 47 -3.760 2.050 6.537 1.00 0.00 C ATOM 57 O TYR A 47 -2.665 1.528 6.750 1.00 0.00 O ATOM 58 CB TYR A 47 -2.627 3.240 4.647 1.00 0.00 C ATOM 59 CG TYR A 47 -2.620 4.449 3.738 1.00 0.00 C ATOM 60 CD1 TYR A 47 -2.262 5.702 4.220 1.00 0.00 C ATOM 61 CD2 TYR A 47 -2.971 4.338 2.398 1.00 0.00 C ATOM 62 CE1 TYR A 47 -2.253 6.809 3.393 1.00 0.00 C ATOM 63 CE2 TYR A 47 -2.965 5.440 1.565 1.00 0.00 C ATOM 64 CZ TYR A 47 -2.605 6.673 2.067 1.00 0.00 C ATOM 65 OH TYR A 47 -2.598 7.773 1.240 1.00 0.00 O ATOM 0 HA TYR A 47 -4.687 2.630 4.703 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.821 3.338 5.374 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.416 2.350 4.055 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.986 5.813 5.258 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.253 3.374 2.001 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.972 7.776 3.783 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -3.241 5.336 0.526 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.870 7.505 0.337 1.00 0.00 H new ATOM 75 N SER A 48 -4.839 1.791 7.264 1.00 0.00 N ATOM 76 CA SER A 48 -4.802 0.856 8.381 1.00 0.00 C ATOM 77 C SER A 48 -4.709 -0.573 7.869 1.00 0.00 C ATOM 78 O SER A 48 -3.886 -1.360 8.331 1.00 0.00 O ATOM 79 CB SER A 48 -6.047 1.020 9.256 1.00 0.00 C ATOM 80 OG SER A 48 -7.226 0.737 8.523 1.00 0.00 O ATOM 0 H SER A 48 -5.752 2.216 7.100 1.00 0.00 H new ATOM 0 HA SER A 48 -3.920 1.072 8.984 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.981 0.354 10.116 1.00 0.00 H new ATOM 0 HB3 SER A 48 -6.091 2.038 9.644 1.00 0.00 H new ATOM 0 HG SER A 48 -8.007 0.847 9.105 1.00 0.00 H new ATOM 86 N GLU A 49 -5.566 -0.887 6.903 1.00 0.00 N ATOM 87 CA GLU A 49 -5.620 -2.204 6.289 1.00 0.00 C ATOM 88 C GLU A 49 -6.903 -2.347 5.481 1.00 0.00 C ATOM 89 O GLU A 49 -6.896 -2.885 4.376 1.00 0.00 O ATOM 90 CB GLU A 49 -5.561 -3.309 7.343 1.00 0.00 C ATOM 91 CG GLU A 49 -6.730 -3.293 8.313 1.00 0.00 C ATOM 92 CD GLU A 49 -6.385 -3.915 9.652 1.00 0.00 C ATOM 93 OE1 GLU A 49 -5.607 -3.299 10.410 1.00 0.00 O ATOM 94 OE2 GLU A 49 -6.893 -5.018 9.942 1.00 0.00 O ATOM 0 H GLU A 49 -6.246 -0.229 6.523 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.755 -2.304 5.633 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.531 -4.276 6.841 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -4.632 -3.213 7.906 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.055 -2.264 8.467 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.570 -3.830 7.873 1.00 0.00 H new ATOM 101 N GLU A 50 -8.002 -1.857 6.044 1.00 0.00 N ATOM 102 CA GLU A 50 -9.300 -1.920 5.381 1.00 0.00 C ATOM 103 C GLU A 50 -9.244 -1.262 4.010 1.00 0.00 C ATOM 104 O GLU A 50 -9.583 -1.881 3.002 1.00 0.00 O ATOM 105 CB GLU A 50 -10.370 -1.249 6.244 1.00 0.00 C ATOM 106 CG GLU A 50 -9.936 0.089 6.825 1.00 0.00 C ATOM 107 CD GLU A 50 -10.712 1.256 6.246 1.00 0.00 C ATOM 108 OE1 GLU A 50 -10.363 1.707 5.134 1.00 0.00 O ATOM 109 OE2 GLU A 50 -11.668 1.718 6.903 1.00 0.00 O ATOM 0 H GLU A 50 -8.020 -1.410 6.961 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.561 -2.970 5.246 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.268 -1.101 5.644 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.639 -1.919 7.060 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.068 0.071 7.907 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.873 0.235 6.636 1.00 0.00 H new ATOM 116 N GLU A 51 -8.804 -0.009 3.972 1.00 0.00 N ATOM 117 CA GLU A 51 -8.695 0.710 2.714 1.00 0.00 C ATOM 118 C GLU A 51 -7.746 -0.036 1.789 1.00 0.00 C ATOM 119 O GLU A 51 -8.021 -0.210 0.605 1.00 0.00 O ATOM 120 CB GLU A 51 -8.198 2.138 2.951 1.00 0.00 C ATOM 121 CG GLU A 51 -9.091 3.205 2.338 1.00 0.00 C ATOM 122 CD GLU A 51 -10.541 3.066 2.761 1.00 0.00 C ATOM 123 OE1 GLU A 51 -11.280 2.303 2.104 1.00 0.00 O ATOM 124 OE2 GLU A 51 -10.936 3.719 3.749 1.00 0.00 O ATOM 0 H GLU A 51 -8.519 0.524 4.793 1.00 0.00 H new ATOM 0 HA GLU A 51 -9.679 0.769 2.249 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -8.121 2.313 4.024 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -7.194 2.237 2.539 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.725 4.190 2.627 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -9.026 3.147 1.251 1.00 0.00 H new ATOM 131 N LEU A 52 -6.637 -0.497 2.356 1.00 0.00 N ATOM 132 CA LEU A 52 -5.649 -1.252 1.600 1.00 0.00 C ATOM 133 C LEU A 52 -6.285 -2.504 1.006 1.00 0.00 C ATOM 134 O LEU A 52 -6.183 -2.757 -0.194 1.00 0.00 O ATOM 135 CB LEU A 52 -4.473 -1.635 2.496 1.00 0.00 C ATOM 136 CG LEU A 52 -3.885 -0.480 3.305 1.00 0.00 C ATOM 137 CD1 LEU A 52 -3.000 -1.005 4.427 1.00 0.00 C ATOM 138 CD2 LEU A 52 -3.104 0.463 2.398 1.00 0.00 C ATOM 0 H LEU A 52 -6.401 -0.360 3.339 1.00 0.00 H new ATOM 0 HA LEU A 52 -5.280 -0.625 0.788 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.797 -2.415 3.185 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.686 -2.064 1.876 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.706 0.078 3.754 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.591 -0.166 4.991 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.591 -1.636 5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.183 -1.590 4.003 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.692 1.280 2.991 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.292 -0.083 1.919 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.769 0.868 1.635 1.00 0.00 H new ATOM 150 N LYS A 53 -6.957 -3.279 1.859 1.00 0.00 N ATOM 151 CA LYS A 53 -7.628 -4.498 1.423 1.00 0.00 C ATOM 152 C LYS A 53 -8.579 -4.193 0.272 1.00 0.00 C ATOM 153 O LYS A 53 -8.610 -4.899 -0.735 1.00 0.00 O ATOM 154 CB LYS A 53 -8.393 -5.132 2.588 1.00 0.00 C ATOM 155 CG LYS A 53 -7.647 -6.278 3.249 1.00 0.00 C ATOM 156 CD LYS A 53 -7.941 -7.602 2.564 1.00 0.00 C ATOM 157 CE LYS A 53 -7.745 -8.777 3.508 1.00 0.00 C ATOM 158 NZ LYS A 53 -8.772 -9.835 3.300 1.00 0.00 N ATOM 0 H LYS A 53 -7.049 -3.081 2.855 1.00 0.00 H new ATOM 0 HA LYS A 53 -6.874 -5.205 1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -8.602 -4.366 3.335 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -9.355 -5.495 2.226 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -6.575 -6.081 3.219 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -7.930 -6.340 4.300 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -8.966 -7.600 2.192 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -7.288 -7.717 1.699 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -6.752 -9.201 3.358 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -7.790 -8.426 4.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -8.603 -10.618 3.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -9.718 -9.438 3.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -8.713 -10.189 2.324 1.00 0.00 H new ATOM 172 N THR A 54 -9.343 -3.121 0.423 1.00 0.00 N ATOM 173 CA THR A 54 -10.277 -2.705 -0.613 1.00 0.00 C ATOM 174 C THR A 54 -9.505 -2.386 -1.886 1.00 0.00 C ATOM 175 O THR A 54 -9.916 -2.745 -2.990 1.00 0.00 O ATOM 176 CB THR A 54 -11.107 -1.499 -0.141 1.00 0.00 C ATOM 177 OG1 THR A 54 -12.489 -1.741 -0.334 1.00 0.00 O ATOM 178 CG2 THR A 54 -10.773 -0.195 -0.843 1.00 0.00 C ATOM 0 H THR A 54 -9.335 -2.525 1.251 1.00 0.00 H new ATOM 0 HA THR A 54 -10.975 -3.516 -0.822 1.00 0.00 H new ATOM 0 HB THR A 54 -10.855 -1.387 0.914 1.00 0.00 H new ATOM 0 HG1 THR A 54 -13.003 -0.965 -0.027 1.00 0.00 H new ATOM 0 HG21 THR A 54 -11.404 0.602 -0.450 1.00 0.00 H new ATOM 0 HG22 THR A 54 -9.726 0.053 -0.671 1.00 0.00 H new ATOM 0 HG23 THR A 54 -10.949 -0.303 -1.913 1.00 0.00 H new ATOM 186 N HIS A 55 -8.370 -1.718 -1.710 1.00 0.00 N ATOM 187 CA HIS A 55 -7.513 -1.354 -2.825 1.00 0.00 C ATOM 188 C HIS A 55 -7.031 -2.601 -3.553 1.00 0.00 C ATOM 189 O HIS A 55 -7.147 -2.700 -4.775 1.00 0.00 O ATOM 190 CB HIS A 55 -6.316 -0.538 -2.335 1.00 0.00 C ATOM 191 CG HIS A 55 -6.699 0.660 -1.524 1.00 0.00 C ATOM 192 ND1 HIS A 55 -7.908 1.309 -1.667 1.00 0.00 N ATOM 193 CD2 HIS A 55 -6.027 1.330 -0.559 1.00 0.00 C ATOM 194 CE1 HIS A 55 -7.962 2.326 -0.825 1.00 0.00 C ATOM 195 NE2 HIS A 55 -6.833 2.360 -0.141 1.00 0.00 N ATOM 0 H HIS A 55 -8.023 -1.418 -0.799 1.00 0.00 H new ATOM 0 HA HIS A 55 -8.092 -0.744 -3.518 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -5.670 -1.180 -1.736 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -5.732 -0.212 -3.196 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -8.645 1.045 -2.321 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -5.040 1.098 -0.187 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -8.789 3.012 -0.715 1.00 0.00 H new ATOM 204 N ILE A 56 -6.494 -3.557 -2.796 1.00 0.00 N ATOM 205 CA ILE A 56 -6.005 -4.798 -3.390 1.00 0.00 C ATOM 206 C ILE A 56 -7.122 -5.510 -4.145 1.00 0.00 C ATOM 207 O ILE A 56 -6.918 -6.024 -5.245 1.00 0.00 O ATOM 208 CB ILE A 56 -5.376 -5.748 -2.338 1.00 0.00 C ATOM 209 CG1 ILE A 56 -4.481 -6.778 -3.029 1.00 0.00 C ATOM 210 CG2 ILE A 56 -6.431 -6.446 -1.489 1.00 0.00 C ATOM 211 CD1 ILE A 56 -3.396 -7.334 -2.133 1.00 0.00 C ATOM 0 H ILE A 56 -6.388 -3.497 -1.783 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.217 -4.525 -4.092 1.00 0.00 H new ATOM 0 HB ILE A 56 -4.773 -5.138 -1.665 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -5.099 -7.600 -3.391 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -4.019 -6.318 -3.903 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -5.942 -7.100 -0.767 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -7.024 -5.700 -0.960 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -7.083 -7.038 -2.132 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -2.800 -8.058 -2.689 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -2.754 -6.522 -1.792 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.851 -7.823 -1.272 1.00 0.00 H new ATOM 223 N SER A 57 -8.305 -5.531 -3.539 1.00 0.00 N ATOM 224 CA SER A 57 -9.469 -6.172 -4.142 1.00 0.00 C ATOM 225 C SER A 57 -9.732 -5.630 -5.545 1.00 0.00 C ATOM 226 O SER A 57 -9.429 -6.286 -6.542 1.00 0.00 O ATOM 227 CB SER A 57 -10.704 -5.964 -3.263 1.00 0.00 C ATOM 228 OG SER A 57 -11.875 -6.433 -3.908 1.00 0.00 O ATOM 0 H SER A 57 -8.483 -5.110 -2.627 1.00 0.00 H new ATOM 0 HA SER A 57 -9.261 -7.239 -4.221 1.00 0.00 H new ATOM 0 HB2 SER A 57 -10.572 -6.488 -2.316 1.00 0.00 H new ATOM 0 HB3 SER A 57 -10.813 -4.905 -3.029 1.00 0.00 H new ATOM 0 HG SER A 57 -12.649 -6.290 -3.325 1.00 0.00 H new ATOM 234 N LYS A 58 -10.301 -4.430 -5.613 1.00 0.00 N ATOM 235 CA LYS A 58 -10.609 -3.798 -6.891 1.00 0.00 C ATOM 236 C LYS A 58 -9.338 -3.543 -7.696 1.00 0.00 C ATOM 237 O LYS A 58 -9.109 -4.174 -8.728 1.00 0.00 O ATOM 238 CB LYS A 58 -11.358 -2.482 -6.666 1.00 0.00 C ATOM 239 CG LYS A 58 -12.545 -2.611 -5.724 1.00 0.00 C ATOM 240 CD LYS A 58 -13.325 -1.309 -5.630 1.00 0.00 C ATOM 241 CE LYS A 58 -14.781 -1.554 -5.264 1.00 0.00 C ATOM 242 NZ LYS A 58 -15.161 -0.858 -4.003 1.00 0.00 N ATOM 0 H LYS A 58 -10.558 -3.875 -4.797 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.244 -4.478 -7.459 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.665 -1.743 -6.264 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.707 -2.103 -7.627 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -13.203 -3.406 -6.073 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -12.195 -2.899 -4.733 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -12.865 -0.662 -4.883 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -13.272 -0.783 -6.583 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -15.422 -1.210 -6.076 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -14.952 -2.625 -5.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -16.160 -1.050 -3.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -14.567 -1.204 -3.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -15.022 0.166 -4.116 1.00 0.00 H new ATOM 256 N GLY A 59 -8.516 -2.615 -7.218 1.00 0.00 N ATOM 257 CA GLY A 59 -7.278 -2.295 -7.906 1.00 0.00 C ATOM 258 C GLY A 59 -6.966 -0.811 -7.891 1.00 0.00 C ATOM 259 O GLY A 59 -6.490 -0.261 -8.885 1.00 0.00 O ATOM 0 H GLY A 59 -8.684 -2.079 -6.367 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.457 -2.839 -7.440 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.342 -2.638 -8.939 1.00 0.00 H new ATOM 263 N THR A 60 -7.229 -0.161 -6.762 1.00 0.00 N ATOM 264 CA THR A 60 -6.968 1.267 -6.620 1.00 0.00 C ATOM 265 C THR A 60 -5.676 1.517 -5.845 1.00 0.00 C ATOM 266 O THR A 60 -5.186 2.645 -5.788 1.00 0.00 O ATOM 267 CB THR A 60 -8.139 1.953 -5.915 1.00 0.00 C ATOM 268 OG1 THR A 60 -8.388 1.352 -4.656 1.00 0.00 O ATOM 269 CG2 THR A 60 -9.427 1.905 -6.710 1.00 0.00 C ATOM 0 H THR A 60 -7.623 -0.601 -5.931 1.00 0.00 H new ATOM 0 HA THR A 60 -6.855 1.688 -7.619 1.00 0.00 H new ATOM 0 HB THR A 60 -7.839 2.995 -5.803 1.00 0.00 H new ATOM 0 HG1 THR A 60 -7.881 1.824 -3.962 1.00 0.00 H new ATOM 0 HG21 THR A 60 -10.217 2.409 -6.153 1.00 0.00 H new ATOM 0 HG22 THR A 60 -9.282 2.405 -7.668 1.00 0.00 H new ATOM 0 HG23 THR A 60 -9.710 0.867 -6.882 1.00 0.00 H new ATOM 277 N LEU A 61 -5.125 0.461 -5.250 1.00 0.00 N ATOM 278 CA LEU A 61 -3.890 0.577 -4.483 1.00 0.00 C ATOM 279 C LEU A 61 -2.760 1.107 -5.362 1.00 0.00 C ATOM 280 O LEU A 61 -1.796 1.691 -4.866 1.00 0.00 O ATOM 281 CB LEU A 61 -3.509 -0.779 -3.882 1.00 0.00 C ATOM 282 CG LEU A 61 -3.159 -0.749 -2.393 1.00 0.00 C ATOM 283 CD1 LEU A 61 -3.199 -2.152 -1.808 1.00 0.00 C ATOM 284 CD2 LEU A 61 -1.791 -0.120 -2.180 1.00 0.00 C ATOM 0 H LEU A 61 -5.514 -0.481 -5.285 1.00 0.00 H new ATOM 0 HA LEU A 61 -4.053 1.285 -3.670 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -4.337 -1.472 -4.032 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -2.657 -1.177 -4.433 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.901 -0.140 -1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.947 -2.112 -0.748 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.199 -2.568 -1.928 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.479 -2.784 -2.328 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.558 -0.107 -1.115 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.037 -0.702 -2.709 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.796 0.901 -2.563 1.00 0.00 H new ATOM 296 N GLY A 62 -2.892 0.908 -6.671 1.00 0.00 N ATOM 297 CA GLY A 62 -1.883 1.381 -7.599 1.00 0.00 C ATOM 298 C GLY A 62 -2.168 2.785 -8.097 1.00 0.00 C ATOM 299 O GLY A 62 -1.539 3.254 -9.046 1.00 0.00 O ATOM 0 H GLY A 62 -3.681 0.427 -7.104 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.908 1.362 -7.112 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.828 0.701 -8.449 1.00 0.00 H new ATOM 303 N LYS A 63 -3.117 3.461 -7.454 1.00 0.00 N ATOM 304 CA LYS A 63 -3.480 4.818 -7.835 1.00 0.00 C ATOM 305 C LYS A 63 -2.672 5.831 -7.033 1.00 0.00 C ATOM 306 O LYS A 63 -2.009 6.702 -7.598 1.00 0.00 O ATOM 307 CB LYS A 63 -4.976 5.050 -7.613 1.00 0.00 C ATOM 308 CG LYS A 63 -5.862 4.151 -8.460 1.00 0.00 C ATOM 309 CD LYS A 63 -6.270 4.833 -9.756 1.00 0.00 C ATOM 310 CE LYS A 63 -6.816 3.833 -10.763 1.00 0.00 C ATOM 311 NZ LYS A 63 -8.009 3.112 -10.239 1.00 0.00 N ATOM 0 H LYS A 63 -3.647 3.088 -6.666 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.255 4.950 -8.893 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.208 4.888 -6.560 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -5.211 6.091 -7.835 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.333 3.225 -8.686 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -6.753 3.879 -7.894 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -7.025 5.591 -9.548 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -5.410 5.349 -10.183 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -7.081 4.353 -11.683 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -6.039 3.112 -11.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -8.411 2.515 -10.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -7.728 2.515 -9.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -8.722 3.802 -9.926 1.00 0.00 H new ATOM 325 N PHE A 64 -2.730 5.706 -5.710 1.00 0.00 N ATOM 326 CA PHE A 64 -2.004 6.603 -4.817 1.00 0.00 C ATOM 327 C PHE A 64 -0.551 6.765 -5.256 1.00 0.00 C ATOM 328 O PHE A 64 0.027 5.867 -5.869 1.00 0.00 O ATOM 329 CB PHE A 64 -2.055 6.080 -3.380 1.00 0.00 C ATOM 330 CG PHE A 64 -3.434 5.682 -2.935 1.00 0.00 C ATOM 331 CD1 PHE A 64 -4.361 6.642 -2.566 1.00 0.00 C ATOM 332 CD2 PHE A 64 -3.801 4.346 -2.886 1.00 0.00 C ATOM 333 CE1 PHE A 64 -5.630 6.279 -2.156 1.00 0.00 C ATOM 334 CE2 PHE A 64 -5.069 3.977 -2.477 1.00 0.00 C ATOM 335 CZ PHE A 64 -5.984 4.945 -2.111 1.00 0.00 C ATOM 0 H PHE A 64 -3.275 4.989 -5.231 1.00 0.00 H new ATOM 0 HA PHE A 64 -2.487 7.579 -4.862 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -1.391 5.220 -3.291 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -1.673 6.849 -2.708 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -4.089 7.687 -2.599 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -3.089 3.585 -3.170 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -6.344 7.038 -1.871 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -5.344 2.933 -2.444 1.00 0.00 H new ATOM 0 HZ PHE A 64 -6.975 4.659 -1.790 1.00 0.00 H new ATOM 345 N THR A 65 0.034 7.913 -4.932 1.00 0.00 N ATOM 346 CA THR A 65 1.420 8.193 -5.287 1.00 0.00 C ATOM 347 C THR A 65 2.377 7.391 -4.412 1.00 0.00 C ATOM 348 O THR A 65 1.971 6.456 -3.721 1.00 0.00 O ATOM 349 CB THR A 65 1.709 9.688 -5.149 1.00 0.00 C ATOM 350 OG1 THR A 65 1.763 10.065 -3.784 1.00 0.00 O ATOM 351 CG2 THR A 65 0.677 10.562 -5.827 1.00 0.00 C ATOM 0 H THR A 65 -0.431 8.665 -4.424 1.00 0.00 H new ATOM 0 HA THR A 65 1.573 7.896 -6.325 1.00 0.00 H new ATOM 0 HB THR A 65 2.670 9.843 -5.639 1.00 0.00 H new ATOM 0 HG1 THR A 65 0.853 10.117 -3.423 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.942 11.610 -5.691 1.00 0.00 H new ATOM 0 HG22 THR A 65 0.647 10.331 -6.892 1.00 0.00 H new ATOM 0 HG23 THR A 65 -0.303 10.376 -5.388 1.00 0.00 H new ATOM 359 N VAL A 66 3.649 7.763 -4.453 1.00 0.00 N ATOM 360 CA VAL A 66 4.675 7.084 -3.674 1.00 0.00 C ATOM 361 C VAL A 66 4.625 7.499 -2.199 1.00 0.00 C ATOM 362 O VAL A 66 4.464 6.649 -1.323 1.00 0.00 O ATOM 363 CB VAL A 66 6.077 7.370 -4.250 1.00 0.00 C ATOM 364 CG1 VAL A 66 7.171 6.866 -3.318 1.00 0.00 C ATOM 365 CG2 VAL A 66 6.217 6.744 -5.629 1.00 0.00 C ATOM 0 H VAL A 66 3.996 8.536 -5.021 1.00 0.00 H new ATOM 0 HA VAL A 66 4.476 6.014 -3.736 1.00 0.00 H new ATOM 0 HB VAL A 66 6.192 8.450 -4.342 1.00 0.00 H new ATOM 0 HG11 VAL A 66 8.147 7.083 -3.752 1.00 0.00 H new ATOM 0 HG12 VAL A 66 7.085 7.364 -2.353 1.00 0.00 H new ATOM 0 HG13 VAL A 66 7.065 5.790 -3.181 1.00 0.00 H new ATOM 0 HG21 VAL A 66 7.211 6.953 -6.024 1.00 0.00 H new ATOM 0 HG22 VAL A 66 6.075 5.666 -5.555 1.00 0.00 H new ATOM 0 HG23 VAL A 66 5.465 7.164 -6.297 1.00 0.00 H new ATOM 375 N PRO A 67 4.758 8.806 -1.894 1.00 0.00 N ATOM 376 CA PRO A 67 4.721 9.295 -0.513 1.00 0.00 C ATOM 377 C PRO A 67 3.536 8.731 0.264 1.00 0.00 C ATOM 378 O PRO A 67 3.608 8.545 1.478 1.00 0.00 O ATOM 379 CB PRO A 67 4.600 10.822 -0.657 1.00 0.00 C ATOM 380 CG PRO A 67 4.372 11.080 -2.111 1.00 0.00 C ATOM 381 CD PRO A 67 4.952 9.906 -2.846 1.00 0.00 C ATOM 0 HA PRO A 67 5.604 8.988 0.047 1.00 0.00 H new ATOM 0 HB2 PRO A 67 3.774 11.206 -0.058 1.00 0.00 H new ATOM 0 HB3 PRO A 67 5.505 11.320 -0.309 1.00 0.00 H new ATOM 0 HG2 PRO A 67 3.308 11.185 -2.325 1.00 0.00 H new ATOM 0 HG3 PRO A 67 4.852 12.008 -2.421 1.00 0.00 H new ATOM 0 HD2 PRO A 67 4.436 9.722 -3.788 1.00 0.00 H new ATOM 0 HD3 PRO A 67 6.005 10.056 -3.083 1.00 0.00 H new ATOM 389 N MET A 68 2.450 8.450 -0.449 1.00 0.00 N ATOM 390 CA MET A 68 1.253 7.893 0.170 1.00 0.00 C ATOM 391 C MET A 68 1.417 6.392 0.380 1.00 0.00 C ATOM 392 O MET A 68 1.042 5.852 1.421 1.00 0.00 O ATOM 393 CB MET A 68 0.025 8.171 -0.699 1.00 0.00 C ATOM 394 CG MET A 68 -0.612 9.526 -0.434 1.00 0.00 C ATOM 395 SD MET A 68 -0.882 10.478 -1.943 1.00 0.00 S ATOM 396 CE MET A 68 -2.303 9.631 -2.628 1.00 0.00 C ATOM 0 H MET A 68 2.374 8.599 -1.455 1.00 0.00 H new ATOM 0 HA MET A 68 1.110 8.370 1.139 1.00 0.00 H new ATOM 0 HB2 MET A 68 0.312 8.113 -1.749 1.00 0.00 H new ATOM 0 HB3 MET A 68 -0.716 7.390 -0.527 1.00 0.00 H new ATOM 0 HG2 MET A 68 -1.565 9.381 0.074 1.00 0.00 H new ATOM 0 HG3 MET A 68 0.026 10.097 0.241 1.00 0.00 H new ATOM 0 HE1 MET A 68 -2.106 9.372 -3.668 1.00 0.00 H new ATOM 0 HE2 MET A 68 -2.495 8.722 -2.058 1.00 0.00 H new ATOM 0 HE3 MET A 68 -3.175 10.283 -2.576 1.00 0.00 H new ATOM 406 N LEU A 69 1.991 5.727 -0.617 1.00 0.00 N ATOM 407 CA LEU A 69 2.225 4.289 -0.552 1.00 0.00 C ATOM 408 C LEU A 69 3.151 3.950 0.608 1.00 0.00 C ATOM 409 O LEU A 69 2.850 3.074 1.419 1.00 0.00 O ATOM 410 CB LEU A 69 2.821 3.798 -1.870 1.00 0.00 C ATOM 411 CG LEU A 69 1.796 3.410 -2.938 1.00 0.00 C ATOM 412 CD1 LEU A 69 2.451 3.345 -4.309 1.00 0.00 C ATOM 413 CD2 LEU A 69 1.144 2.080 -2.592 1.00 0.00 C ATOM 0 H LEU A 69 2.304 6.164 -1.484 1.00 0.00 H new ATOM 0 HA LEU A 69 1.272 3.786 -0.387 1.00 0.00 H new ATOM 0 HB2 LEU A 69 3.466 4.579 -2.273 1.00 0.00 H new ATOM 0 HB3 LEU A 69 3.455 2.935 -1.666 1.00 0.00 H new ATOM 0 HG LEU A 69 1.021 4.176 -2.966 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.706 3.068 -5.055 1.00 0.00 H new ATOM 0 HD12 LEU A 69 2.869 4.320 -4.559 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.247 2.601 -4.297 1.00 0.00 H new ATOM 0 HD21 LEU A 69 0.418 1.819 -3.362 1.00 0.00 H new ATOM 0 HD22 LEU A 69 1.908 1.304 -2.536 1.00 0.00 H new ATOM 0 HD23 LEU A 69 0.639 2.162 -1.630 1.00 0.00 H new ATOM 425 N LYS A 70 4.275 4.657 0.691 1.00 0.00 N ATOM 426 CA LYS A 70 5.238 4.438 1.764 1.00 0.00 C ATOM 427 C LYS A 70 4.544 4.478 3.123 1.00 0.00 C ATOM 428 O LYS A 70 4.954 3.797 4.064 1.00 0.00 O ATOM 429 CB LYS A 70 6.347 5.491 1.708 1.00 0.00 C ATOM 430 CG LYS A 70 7.663 4.959 1.167 1.00 0.00 C ATOM 431 CD LYS A 70 8.442 6.039 0.435 1.00 0.00 C ATOM 432 CE LYS A 70 9.230 5.466 -0.733 1.00 0.00 C ATOM 433 NZ LYS A 70 10.629 5.976 -0.762 1.00 0.00 N ATOM 0 H LYS A 70 4.540 5.386 0.028 1.00 0.00 H new ATOM 0 HA LYS A 70 5.683 3.452 1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 70 6.017 6.322 1.085 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.510 5.889 2.710 1.00 0.00 H new ATOM 0 HG2 LYS A 70 8.264 4.569 1.988 1.00 0.00 H new ATOM 0 HG3 LYS A 70 7.469 4.127 0.490 1.00 0.00 H new ATOM 0 HD2 LYS A 70 7.754 6.802 0.071 1.00 0.00 H new ATOM 0 HD3 LYS A 70 9.124 6.530 1.129 1.00 0.00 H new ATOM 0 HE2 LYS A 70 9.241 4.378 -0.665 1.00 0.00 H new ATOM 0 HE3 LYS A 70 8.731 5.721 -1.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 11.133 5.562 -1.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 10.619 7.012 -0.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 11.114 5.711 0.119 1.00 0.00 H new ATOM 447 N GLU A 71 3.486 5.280 3.214 1.00 0.00 N ATOM 448 CA GLU A 71 2.726 5.410 4.452 1.00 0.00 C ATOM 449 C GLU A 71 2.218 4.052 4.920 1.00 0.00 C ATOM 450 O GLU A 71 2.457 3.648 6.058 1.00 0.00 O ATOM 451 CB GLU A 71 1.551 6.369 4.257 1.00 0.00 C ATOM 452 CG GLU A 71 1.214 7.179 5.498 1.00 0.00 C ATOM 453 CD GLU A 71 0.857 8.617 5.176 1.00 0.00 C ATOM 454 OE1 GLU A 71 1.774 9.395 4.838 1.00 0.00 O ATOM 455 OE2 GLU A 71 -0.339 8.966 5.262 1.00 0.00 O ATOM 0 H GLU A 71 3.136 5.850 2.444 1.00 0.00 H new ATOM 0 HA GLU A 71 3.390 5.814 5.217 1.00 0.00 H new ATOM 0 HB2 GLU A 71 1.782 7.052 3.439 1.00 0.00 H new ATOM 0 HB3 GLU A 71 0.673 5.798 3.957 1.00 0.00 H new ATOM 0 HG2 GLU A 71 0.380 6.709 6.019 1.00 0.00 H new ATOM 0 HG3 GLU A 71 2.064 7.163 6.180 1.00 0.00 H new ATOM 462 N ALA A 72 1.522 3.346 4.033 1.00 0.00 N ATOM 463 CA ALA A 72 0.992 2.028 4.360 1.00 0.00 C ATOM 464 C ALA A 72 2.116 1.089 4.781 1.00 0.00 C ATOM 465 O ALA A 72 2.011 0.387 5.787 1.00 0.00 O ATOM 466 CB ALA A 72 0.235 1.453 3.173 1.00 0.00 C ATOM 0 H ALA A 72 1.313 3.664 3.087 1.00 0.00 H new ATOM 0 HA ALA A 72 0.300 2.131 5.196 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -0.155 0.469 3.432 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -0.592 2.114 2.914 1.00 0.00 H new ATOM 0 HB3 ALA A 72 0.909 1.363 2.321 1.00 0.00 H new ATOM 472 N CYS A 73 3.196 1.091 4.006 1.00 0.00 N ATOM 473 CA CYS A 73 4.349 0.250 4.301 1.00 0.00 C ATOM 474 C CYS A 73 4.930 0.598 5.666 1.00 0.00 C ATOM 475 O CYS A 73 5.313 -0.285 6.434 1.00 0.00 O ATOM 476 CB CYS A 73 5.418 0.415 3.219 1.00 0.00 C ATOM 477 SG CYS A 73 5.053 -0.468 1.683 1.00 0.00 S ATOM 0 H CYS A 73 3.296 1.666 3.169 1.00 0.00 H new ATOM 0 HA CYS A 73 4.020 -0.789 4.317 1.00 0.00 H new ATOM 0 HB2 CYS A 73 5.535 1.476 2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 73 6.373 0.064 3.610 1.00 0.00 H new ATOM 0 HG CYS A 73 4.771 0.388 0.747 1.00 0.00 H new ATOM 483 N ARG A 74 4.985 1.893 5.965 1.00 0.00 N ATOM 484 CA ARG A 74 5.512 2.360 7.241 1.00 0.00 C ATOM 485 C ARG A 74 4.678 1.815 8.395 1.00 0.00 C ATOM 486 O ARG A 74 5.207 1.483 9.456 1.00 0.00 O ATOM 487 CB ARG A 74 5.529 3.889 7.283 1.00 0.00 C ATOM 488 CG ARG A 74 6.735 4.464 8.008 1.00 0.00 C ATOM 489 CD ARG A 74 6.435 5.838 8.584 1.00 0.00 C ATOM 490 NE ARG A 74 7.655 6.590 8.871 1.00 0.00 N ATOM 491 CZ ARG A 74 8.486 6.301 9.870 1.00 0.00 C ATOM 492 NH1 ARG A 74 8.233 5.279 10.679 1.00 0.00 N ATOM 493 NH2 ARG A 74 9.574 7.035 10.060 1.00 0.00 N ATOM 0 H ARG A 74 4.671 2.636 5.341 1.00 0.00 H new ATOM 0 HA ARG A 74 6.533 1.994 7.345 1.00 0.00 H new ATOM 0 HB2 ARG A 74 5.512 4.272 6.263 1.00 0.00 H new ATOM 0 HB3 ARG A 74 4.620 4.241 7.771 1.00 0.00 H new ATOM 0 HG2 ARG A 74 7.034 3.789 8.810 1.00 0.00 H new ATOM 0 HG3 ARG A 74 7.577 4.533 7.319 1.00 0.00 H new ATOM 0 HD2 ARG A 74 5.820 6.400 7.881 1.00 0.00 H new ATOM 0 HD3 ARG A 74 5.853 5.728 9.499 1.00 0.00 H new ATOM 0 HE ARG A 74 7.883 7.383 8.271 1.00 0.00 H new ATOM 0 HH11 ARG A 74 7.398 4.710 10.537 1.00 0.00 H new ATOM 0 HH12 ARG A 74 8.873 5.062 11.443 1.00 0.00 H new ATOM 0 HH21 ARG A 74 9.774 7.821 9.441 1.00 0.00 H new ATOM 0 HH22 ARG A 74 10.211 6.814 10.825 1.00 0.00 H new ATOM 507 N ALA A 75 3.370 1.721 8.176 1.00 0.00 N ATOM 508 CA ALA A 75 2.460 1.210 9.193 1.00 0.00 C ATOM 509 C ALA A 75 2.576 -0.305 9.307 1.00 0.00 C ATOM 510 O ALA A 75 2.483 -0.866 10.399 1.00 0.00 O ATOM 511 CB ALA A 75 1.028 1.611 8.871 1.00 0.00 C ATOM 0 H ALA A 75 2.917 1.992 7.303 1.00 0.00 H new ATOM 0 HA ALA A 75 2.737 1.647 10.153 1.00 0.00 H new ATOM 0 HB1 ALA A 75 0.360 1.222 9.639 1.00 0.00 H new ATOM 0 HB2 ALA A 75 0.953 2.698 8.841 1.00 0.00 H new ATOM 0 HB3 ALA A 75 0.744 1.200 7.902 1.00 0.00 H new ATOM 517 N TYR A 76 2.785 -0.962 8.170 1.00 0.00 N ATOM 518 CA TYR A 76 2.921 -2.415 8.139 1.00 0.00 C ATOM 519 C TYR A 76 4.360 -2.849 8.422 1.00 0.00 C ATOM 520 O TYR A 76 4.686 -4.032 8.330 1.00 0.00 O ATOM 521 CB TYR A 76 2.472 -2.960 6.781 1.00 0.00 C ATOM 522 CG TYR A 76 1.001 -3.313 6.720 1.00 0.00 C ATOM 523 CD1 TYR A 76 0.065 -2.619 7.477 1.00 0.00 C ATOM 524 CD2 TYR A 76 0.550 -4.344 5.905 1.00 0.00 C ATOM 525 CE1 TYR A 76 -1.277 -2.942 7.423 1.00 0.00 C ATOM 526 CE2 TYR A 76 -0.791 -4.673 5.846 1.00 0.00 C ATOM 527 CZ TYR A 76 -1.700 -3.969 6.607 1.00 0.00 C ATOM 528 OH TYR A 76 -3.036 -4.293 6.552 1.00 0.00 O ATOM 0 H TYR A 76 2.864 -0.512 7.258 1.00 0.00 H new ATOM 0 HA TYR A 76 2.283 -2.824 8.922 1.00 0.00 H new ATOM 0 HB2 TYR A 76 2.690 -2.219 6.012 1.00 0.00 H new ATOM 0 HB3 TYR A 76 3.059 -3.847 6.544 1.00 0.00 H new ATOM 0 HD1 TYR A 76 0.392 -1.814 8.118 1.00 0.00 H new ATOM 0 HD2 TYR A 76 1.259 -4.898 5.308 1.00 0.00 H new ATOM 0 HE1 TYR A 76 -1.992 -2.392 8.018 1.00 0.00 H new ATOM 0 HE2 TYR A 76 -1.125 -5.477 5.207 1.00 0.00 H new ATOM 0 HH TYR A 76 -3.233 -4.726 5.695 1.00 0.00 H new ATOM 538 N GLY A 77 5.218 -1.891 8.767 1.00 0.00 N ATOM 539 CA GLY A 77 6.605 -2.207 9.056 1.00 0.00 C ATOM 540 C GLY A 77 7.294 -2.909 7.902 1.00 0.00 C ATOM 541 O GLY A 77 8.161 -3.757 8.111 1.00 0.00 O ATOM 0 H GLY A 77 4.977 -0.904 8.851 1.00 0.00 H new ATOM 0 HA2 GLY A 77 7.142 -1.288 9.291 1.00 0.00 H new ATOM 0 HA3 GLY A 77 6.653 -2.840 9.942 1.00 0.00 H new ATOM 545 N LEU A 78 6.906 -2.555 6.681 1.00 0.00 N ATOM 546 CA LEU A 78 7.491 -3.156 5.489 1.00 0.00 C ATOM 547 C LEU A 78 8.831 -2.508 5.155 1.00 0.00 C ATOM 548 O LEU A 78 9.371 -1.734 5.945 1.00 0.00 O ATOM 549 CB LEU A 78 6.529 -3.022 4.304 1.00 0.00 C ATOM 550 CG LEU A 78 5.833 -4.319 3.888 1.00 0.00 C ATOM 551 CD1 LEU A 78 6.844 -5.317 3.347 1.00 0.00 C ATOM 552 CD2 LEU A 78 5.067 -4.913 5.061 1.00 0.00 C ATOM 0 H LEU A 78 6.189 -1.855 6.492 1.00 0.00 H new ATOM 0 HA LEU A 78 7.664 -4.214 5.689 1.00 0.00 H new ATOM 0 HB2 LEU A 78 5.768 -2.283 4.555 1.00 0.00 H new ATOM 0 HB3 LEU A 78 7.082 -2.633 3.449 1.00 0.00 H new ATOM 0 HG LEU A 78 5.121 -4.089 3.095 1.00 0.00 H new ATOM 0 HD11 LEU A 78 6.331 -6.234 3.056 1.00 0.00 H new ATOM 0 HD12 LEU A 78 7.347 -4.891 2.479 1.00 0.00 H new ATOM 0 HD13 LEU A 78 7.581 -5.543 4.118 1.00 0.00 H new ATOM 0 HD21 LEU A 78 4.578 -5.835 4.747 1.00 0.00 H new ATOM 0 HD22 LEU A 78 5.759 -5.128 5.876 1.00 0.00 H new ATOM 0 HD23 LEU A 78 4.315 -4.202 5.402 1.00 0.00 H new ATOM 564 N LYS A 79 9.363 -2.830 3.980 1.00 0.00 N ATOM 565 CA LYS A 79 10.640 -2.279 3.543 1.00 0.00 C ATOM 566 C LYS A 79 10.616 -1.971 2.049 1.00 0.00 C ATOM 567 O LYS A 79 11.620 -2.130 1.355 1.00 0.00 O ATOM 568 CB LYS A 79 11.776 -3.256 3.856 1.00 0.00 C ATOM 569 CG LYS A 79 13.049 -2.575 4.331 1.00 0.00 C ATOM 570 CD LYS A 79 13.619 -1.653 3.265 1.00 0.00 C ATOM 571 CE LYS A 79 14.727 -0.772 3.821 1.00 0.00 C ATOM 572 NZ LYS A 79 14.361 0.671 3.784 1.00 0.00 N ATOM 0 H LYS A 79 8.929 -3.469 3.314 1.00 0.00 H new ATOM 0 HA LYS A 79 10.811 -1.349 4.085 1.00 0.00 H new ATOM 0 HB2 LYS A 79 11.441 -3.957 4.621 1.00 0.00 H new ATOM 0 HB3 LYS A 79 11.998 -3.841 2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 79 12.841 -2.003 5.235 1.00 0.00 H new ATOM 0 HG3 LYS A 79 13.790 -3.330 4.595 1.00 0.00 H new ATOM 0 HD2 LYS A 79 14.007 -2.248 2.438 1.00 0.00 H new ATOM 0 HD3 LYS A 79 12.823 -1.027 2.861 1.00 0.00 H new ATOM 0 HE2 LYS A 79 14.943 -1.065 4.848 1.00 0.00 H new ATOM 0 HE3 LYS A 79 15.639 -0.930 3.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 15.142 1.237 4.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 14.180 0.958 2.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 13.505 0.827 4.354 1.00 0.00 H new ATOM 586 N SER A 80 9.462 -1.528 1.561 1.00 0.00 N ATOM 587 CA SER A 80 9.306 -1.195 0.151 1.00 0.00 C ATOM 588 C SER A 80 9.940 0.159 -0.158 1.00 0.00 C ATOM 589 O SER A 80 10.751 0.664 0.617 1.00 0.00 O ATOM 590 CB SER A 80 7.822 -1.187 -0.229 1.00 0.00 C ATOM 591 OG SER A 80 7.582 -2.009 -1.359 1.00 0.00 O ATOM 0 H SER A 80 8.621 -1.391 2.122 1.00 0.00 H new ATOM 0 HA SER A 80 9.817 -1.954 -0.441 1.00 0.00 H new ATOM 0 HB2 SER A 80 7.225 -1.537 0.613 1.00 0.00 H new ATOM 0 HB3 SER A 80 7.503 -0.167 -0.443 1.00 0.00 H new ATOM 0 HG SER A 80 8.102 -1.678 -2.121 1.00 0.00 H new ATOM 597 N GLY A 81 9.567 0.744 -1.294 1.00 0.00 N ATOM 598 CA GLY A 81 10.115 2.032 -1.676 1.00 0.00 C ATOM 599 C GLY A 81 11.214 1.910 -2.714 1.00 0.00 C ATOM 600 O GLY A 81 12.335 1.511 -2.397 1.00 0.00 O ATOM 0 H GLY A 81 8.897 0.349 -1.954 1.00 0.00 H new ATOM 0 HA2 GLY A 81 9.316 2.661 -2.069 1.00 0.00 H new ATOM 0 HA3 GLY A 81 10.509 2.533 -0.791 1.00 0.00 H new ATOM 604 N LEU A 82 10.891 2.253 -3.956 1.00 0.00 N ATOM 605 CA LEU A 82 11.858 2.181 -5.046 1.00 0.00 C ATOM 606 C LEU A 82 11.424 3.055 -6.220 1.00 0.00 C ATOM 607 O LEU A 82 12.248 3.709 -6.859 1.00 0.00 O ATOM 608 CB LEU A 82 12.033 0.732 -5.506 1.00 0.00 C ATOM 609 CG LEU A 82 13.304 0.044 -5.004 1.00 0.00 C ATOM 610 CD1 LEU A 82 13.094 -1.459 -4.903 1.00 0.00 C ATOM 611 CD2 LEU A 82 14.477 0.359 -5.921 1.00 0.00 C ATOM 0 H LEU A 82 9.967 2.584 -4.234 1.00 0.00 H new ATOM 0 HA LEU A 82 12.813 2.554 -4.676 1.00 0.00 H new ATOM 0 HB2 LEU A 82 11.170 0.155 -5.175 1.00 0.00 H new ATOM 0 HB3 LEU A 82 12.032 0.710 -6.596 1.00 0.00 H new ATOM 0 HG LEU A 82 13.532 0.426 -4.009 1.00 0.00 H new ATOM 0 HD11 LEU A 82 14.009 -1.931 -4.544 1.00 0.00 H new ATOM 0 HD12 LEU A 82 12.281 -1.667 -4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 82 12.841 -1.858 -5.885 1.00 0.00 H new ATOM 0 HD21 LEU A 82 15.373 -0.138 -5.549 1.00 0.00 H new ATOM 0 HD22 LEU A 82 14.257 0.005 -6.928 1.00 0.00 H new ATOM 0 HD23 LEU A 82 14.642 1.436 -5.943 1.00 0.00 H new ATOM 623 N LYS A 83 10.125 3.059 -6.497 1.00 0.00 N ATOM 624 CA LYS A 83 9.579 3.849 -7.593 1.00 0.00 C ATOM 625 C LYS A 83 8.094 4.123 -7.375 1.00 0.00 C ATOM 626 O LYS A 83 7.654 5.271 -7.411 1.00 0.00 O ATOM 627 CB LYS A 83 9.787 3.122 -8.923 1.00 0.00 C ATOM 628 CG LYS A 83 10.246 4.034 -10.050 1.00 0.00 C ATOM 629 CD LYS A 83 11.325 3.378 -10.896 1.00 0.00 C ATOM 630 CE LYS A 83 12.657 3.335 -10.164 1.00 0.00 C ATOM 631 NZ LYS A 83 13.594 2.351 -10.773 1.00 0.00 N ATOM 0 H LYS A 83 9.430 2.523 -5.977 1.00 0.00 H new ATOM 0 HA LYS A 83 10.106 4.803 -7.622 1.00 0.00 H new ATOM 0 HB2 LYS A 83 10.524 2.331 -8.784 1.00 0.00 H new ATOM 0 HB3 LYS A 83 8.854 2.640 -9.214 1.00 0.00 H new ATOM 0 HG2 LYS A 83 9.395 4.291 -10.680 1.00 0.00 H new ATOM 0 HG3 LYS A 83 10.627 4.966 -9.632 1.00 0.00 H new ATOM 0 HD2 LYS A 83 11.019 2.365 -11.157 1.00 0.00 H new ATOM 0 HD3 LYS A 83 11.440 3.927 -11.831 1.00 0.00 H new ATOM 0 HE2 LYS A 83 13.111 4.326 -10.178 1.00 0.00 H new ATOM 0 HE3 LYS A 83 12.488 3.077 -9.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 14.490 2.352 -10.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 13.172 1.401 -10.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 13.775 2.611 -11.763 1.00 0.00 H new ATOM 645 N LYS A 84 7.331 3.058 -7.143 1.00 0.00 N ATOM 646 CA LYS A 84 5.893 3.170 -6.912 1.00 0.00 C ATOM 647 C LYS A 84 5.262 1.785 -6.792 1.00 0.00 C ATOM 648 O LYS A 84 4.948 1.327 -5.694 1.00 0.00 O ATOM 649 CB LYS A 84 5.220 3.958 -8.043 1.00 0.00 C ATOM 650 CG LYS A 84 3.707 4.052 -7.909 1.00 0.00 C ATOM 651 CD LYS A 84 3.049 4.413 -9.233 1.00 0.00 C ATOM 652 CE LYS A 84 2.290 3.234 -9.822 1.00 0.00 C ATOM 653 NZ LYS A 84 0.982 3.649 -10.401 1.00 0.00 N ATOM 0 H LYS A 84 7.687 2.103 -7.110 1.00 0.00 H new ATOM 0 HA LYS A 84 5.741 3.708 -5.976 1.00 0.00 H new ATOM 0 HB2 LYS A 84 5.636 4.965 -8.070 1.00 0.00 H new ATOM 0 HB3 LYS A 84 5.463 3.487 -8.996 1.00 0.00 H new ATOM 0 HG2 LYS A 84 3.313 3.100 -7.554 1.00 0.00 H new ATOM 0 HG3 LYS A 84 3.453 4.802 -7.160 1.00 0.00 H new ATOM 0 HD2 LYS A 84 2.365 5.249 -9.084 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.810 4.746 -9.939 1.00 0.00 H new ATOM 0 HE2 LYS A 84 2.896 2.762 -10.595 1.00 0.00 H new ATOM 0 HE3 LYS A 84 2.123 2.486 -9.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 0.816 3.133 -11.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 0.220 3.433 -9.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 0.995 4.671 -10.592 1.00 0.00 H new ATOM 667 N GLN A 85 5.081 1.122 -7.932 1.00 0.00 N ATOM 668 CA GLN A 85 4.490 -0.213 -7.963 1.00 0.00 C ATOM 669 C GLN A 85 5.137 -1.130 -6.928 1.00 0.00 C ATOM 670 O GLN A 85 4.497 -2.043 -6.407 1.00 0.00 O ATOM 671 CB GLN A 85 4.632 -0.821 -9.360 1.00 0.00 C ATOM 672 CG GLN A 85 3.405 -1.594 -9.815 1.00 0.00 C ATOM 673 CD GLN A 85 3.294 -1.675 -11.325 1.00 0.00 C ATOM 674 OE1 GLN A 85 4.057 -2.387 -11.978 1.00 0.00 O ATOM 675 NE2 GLN A 85 2.340 -0.943 -11.888 1.00 0.00 N ATOM 0 H GLN A 85 5.336 1.489 -8.849 1.00 0.00 H new ATOM 0 HA GLN A 85 3.432 -0.117 -7.718 1.00 0.00 H new ATOM 0 HB2 GLN A 85 4.835 -0.024 -10.075 1.00 0.00 H new ATOM 0 HB3 GLN A 85 5.495 -1.486 -9.371 1.00 0.00 H new ATOM 0 HG2 GLN A 85 3.442 -2.602 -9.402 1.00 0.00 H new ATOM 0 HG3 GLN A 85 2.511 -1.118 -9.414 1.00 0.00 H new ATOM 0 HE21 GLN A 85 1.730 -0.367 -11.308 1.00 0.00 H new ATOM 0 HE22 GLN A 85 2.217 -0.957 -12.900 1.00 0.00 H new ATOM 684 N GLU A 86 6.411 -0.881 -6.635 1.00 0.00 N ATOM 685 CA GLU A 86 7.143 -1.686 -5.663 1.00 0.00 C ATOM 686 C GLU A 86 6.444 -1.668 -4.309 1.00 0.00 C ATOM 687 O GLU A 86 6.380 -2.686 -3.619 1.00 0.00 O ATOM 688 CB GLU A 86 8.578 -1.175 -5.521 1.00 0.00 C ATOM 689 CG GLU A 86 9.609 -2.284 -5.392 1.00 0.00 C ATOM 690 CD GLU A 86 9.796 -3.059 -6.682 1.00 0.00 C ATOM 691 OE1 GLU A 86 10.009 -2.419 -7.733 1.00 0.00 O ATOM 692 OE2 GLU A 86 9.729 -4.305 -6.641 1.00 0.00 O ATOM 0 H GLU A 86 6.956 -0.129 -7.056 1.00 0.00 H new ATOM 0 HA GLU A 86 7.169 -2.714 -6.024 1.00 0.00 H new ATOM 0 HB2 GLU A 86 8.824 -0.561 -6.388 1.00 0.00 H new ATOM 0 HB3 GLU A 86 8.640 -0.529 -4.645 1.00 0.00 H new ATOM 0 HG2 GLU A 86 10.564 -1.854 -5.089 1.00 0.00 H new ATOM 0 HG3 GLU A 86 9.303 -2.969 -4.602 1.00 0.00 H new ATOM 699 N LEU A 87 5.910 -0.510 -3.939 1.00 0.00 N ATOM 700 CA LEU A 87 5.205 -0.369 -2.672 1.00 0.00 C ATOM 701 C LEU A 87 3.989 -1.282 -2.654 1.00 0.00 C ATOM 702 O LEU A 87 3.751 -1.998 -1.681 1.00 0.00 O ATOM 703 CB LEU A 87 4.787 1.089 -2.460 1.00 0.00 C ATOM 704 CG LEU A 87 5.946 2.059 -2.216 1.00 0.00 C ATOM 705 CD1 LEU A 87 5.620 3.437 -2.771 1.00 0.00 C ATOM 706 CD2 LEU A 87 6.268 2.142 -0.731 1.00 0.00 C ATOM 0 H LEU A 87 5.952 0.343 -4.497 1.00 0.00 H new ATOM 0 HA LEU A 87 5.871 -0.657 -1.858 1.00 0.00 H new ATOM 0 HB2 LEU A 87 4.230 1.424 -3.335 1.00 0.00 H new ATOM 0 HB3 LEU A 87 4.106 1.137 -1.610 1.00 0.00 H new ATOM 0 HG LEU A 87 6.825 1.681 -2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 87 6.457 4.111 -2.587 1.00 0.00 H new ATOM 0 HD12 LEU A 87 5.442 3.364 -3.844 1.00 0.00 H new ATOM 0 HD13 LEU A 87 4.727 3.825 -2.280 1.00 0.00 H new ATOM 0 HD21 LEU A 87 7.094 2.836 -0.576 1.00 0.00 H new ATOM 0 HD22 LEU A 87 5.391 2.495 -0.188 1.00 0.00 H new ATOM 0 HD23 LEU A 87 6.550 1.155 -0.364 1.00 0.00 H new ATOM 718 N LEU A 88 3.233 -1.270 -3.747 1.00 0.00 N ATOM 719 CA LEU A 88 2.055 -2.118 -3.867 1.00 0.00 C ATOM 720 C LEU A 88 2.406 -3.560 -3.520 1.00 0.00 C ATOM 721 O LEU A 88 1.744 -4.192 -2.699 1.00 0.00 O ATOM 722 CB LEU A 88 1.486 -2.046 -5.284 1.00 0.00 C ATOM 723 CG LEU A 88 0.459 -0.937 -5.512 1.00 0.00 C ATOM 724 CD1 LEU A 88 1.151 0.353 -5.923 1.00 0.00 C ATOM 725 CD2 LEU A 88 -0.554 -1.362 -6.564 1.00 0.00 C ATOM 0 H LEU A 88 3.416 -0.683 -4.561 1.00 0.00 H new ATOM 0 HA LEU A 88 1.299 -1.759 -3.168 1.00 0.00 H new ATOM 0 HB2 LEU A 88 2.310 -1.907 -5.984 1.00 0.00 H new ATOM 0 HB3 LEU A 88 1.023 -3.004 -5.523 1.00 0.00 H new ATOM 0 HG LEU A 88 -0.071 -0.757 -4.577 1.00 0.00 H new ATOM 0 HD11 LEU A 88 0.405 1.132 -6.081 1.00 0.00 H new ATOM 0 HD12 LEU A 88 1.839 0.664 -5.136 1.00 0.00 H new ATOM 0 HD13 LEU A 88 1.706 0.190 -6.847 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -1.279 -0.562 -6.715 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -0.039 -1.568 -7.503 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -1.071 -2.261 -6.229 1.00 0.00 H new ATOM 737 N GLU A 89 3.463 -4.071 -4.151 1.00 0.00 N ATOM 738 CA GLU A 89 3.913 -5.436 -3.907 1.00 0.00 C ATOM 739 C GLU A 89 4.083 -5.692 -2.414 1.00 0.00 C ATOM 740 O GLU A 89 3.491 -6.621 -1.864 1.00 0.00 O ATOM 741 CB GLU A 89 5.226 -5.707 -4.645 1.00 0.00 C ATOM 742 CG GLU A 89 5.087 -6.698 -5.789 1.00 0.00 C ATOM 743 CD GLU A 89 4.748 -8.096 -5.310 1.00 0.00 C ATOM 744 OE1 GLU A 89 5.421 -8.584 -4.378 1.00 0.00 O ATOM 745 OE2 GLU A 89 3.809 -8.703 -5.867 1.00 0.00 O ATOM 0 H GLU A 89 4.021 -3.559 -4.834 1.00 0.00 H new ATOM 0 HA GLU A 89 3.152 -6.117 -4.287 1.00 0.00 H new ATOM 0 HB2 GLU A 89 5.615 -4.766 -5.035 1.00 0.00 H new ATOM 0 HB3 GLU A 89 5.961 -6.085 -3.935 1.00 0.00 H new ATOM 0 HG2 GLU A 89 4.310 -6.353 -6.471 1.00 0.00 H new ATOM 0 HG3 GLU A 89 6.018 -6.727 -6.355 1.00 0.00 H new ATOM 752 N ALA A 90 4.884 -4.855 -1.756 1.00 0.00 N ATOM 753 CA ALA A 90 5.108 -4.995 -0.322 1.00 0.00 C ATOM 754 C ALA A 90 3.774 -5.071 0.409 1.00 0.00 C ATOM 755 O ALA A 90 3.590 -5.884 1.315 1.00 0.00 O ATOM 756 CB ALA A 90 5.941 -3.835 0.201 1.00 0.00 C ATOM 0 H ALA A 90 5.384 -4.079 -2.191 1.00 0.00 H new ATOM 0 HA ALA A 90 5.658 -5.918 -0.140 1.00 0.00 H new ATOM 0 HB1 ALA A 90 6.099 -3.955 1.273 1.00 0.00 H new ATOM 0 HB2 ALA A 90 6.905 -3.820 -0.308 1.00 0.00 H new ATOM 0 HB3 ALA A 90 5.417 -2.898 0.014 1.00 0.00 H new ATOM 762 N LEU A 91 2.843 -4.223 -0.012 1.00 0.00 N ATOM 763 CA LEU A 91 1.511 -4.188 0.575 1.00 0.00 C ATOM 764 C LEU A 91 0.764 -5.478 0.285 1.00 0.00 C ATOM 765 O LEU A 91 0.354 -6.196 1.197 1.00 0.00 O ATOM 766 CB LEU A 91 0.719 -3.014 0.006 1.00 0.00 C ATOM 767 CG LEU A 91 0.921 -1.681 0.731 1.00 0.00 C ATOM 768 CD1 LEU A 91 1.059 -0.541 -0.268 1.00 0.00 C ATOM 769 CD2 LEU A 91 -0.230 -1.417 1.693 1.00 0.00 C ATOM 0 H LEU A 91 2.988 -3.547 -0.762 1.00 0.00 H new ATOM 0 HA LEU A 91 1.618 -4.072 1.653 1.00 0.00 H new ATOM 0 HB2 LEU A 91 0.992 -2.885 -1.041 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -0.341 -3.266 0.030 1.00 0.00 H new ATOM 0 HG LEU A 91 1.844 -1.741 1.308 1.00 0.00 H new ATOM 0 HD11 LEU A 91 1.202 0.397 0.268 1.00 0.00 H new ATOM 0 HD12 LEU A 91 1.918 -0.725 -0.913 1.00 0.00 H new ATOM 0 HD13 LEU A 91 0.156 -0.478 -0.875 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -0.070 -0.465 2.200 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -1.167 -1.379 1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -0.278 -2.217 2.431 1.00 0.00 H new ATOM 781 N THR A 92 0.590 -5.763 -1.000 1.00 0.00 N ATOM 782 CA THR A 92 -0.107 -6.963 -1.433 1.00 0.00 C ATOM 783 C THR A 92 0.427 -8.185 -0.692 1.00 0.00 C ATOM 784 O THR A 92 -0.331 -8.917 -0.059 1.00 0.00 O ATOM 785 CB THR A 92 0.049 -7.125 -2.947 1.00 0.00 C ATOM 786 OG1 THR A 92 -0.853 -6.276 -3.634 1.00 0.00 O ATOM 787 CG2 THR A 92 -0.189 -8.534 -3.440 1.00 0.00 C ATOM 0 H THR A 92 0.925 -5.174 -1.763 1.00 0.00 H new ATOM 0 HA THR A 92 -1.168 -6.870 -1.199 1.00 0.00 H new ATOM 0 HB THR A 92 1.087 -6.862 -3.153 1.00 0.00 H new ATOM 0 HG1 THR A 92 -0.739 -6.391 -4.601 1.00 0.00 H new ATOM 0 HG21 THR A 92 -0.060 -8.568 -4.522 1.00 0.00 H new ATOM 0 HG22 THR A 92 0.524 -9.210 -2.968 1.00 0.00 H new ATOM 0 HG23 THR A 92 -1.203 -8.842 -3.186 1.00 0.00 H new ATOM 795 N LYS A 93 1.737 -8.392 -0.768 1.00 0.00 N ATOM 796 CA LYS A 93 2.377 -9.516 -0.092 1.00 0.00 C ATOM 797 C LYS A 93 1.930 -9.610 1.365 1.00 0.00 C ATOM 798 O LYS A 93 1.780 -10.704 1.908 1.00 0.00 O ATOM 799 CB LYS A 93 3.899 -9.384 -0.165 1.00 0.00 C ATOM 800 CG LYS A 93 4.616 -10.712 -0.350 1.00 0.00 C ATOM 801 CD LYS A 93 5.814 -10.835 0.579 1.00 0.00 C ATOM 802 CE LYS A 93 6.015 -12.269 1.041 1.00 0.00 C ATOM 803 NZ LYS A 93 5.322 -12.539 2.331 1.00 0.00 N ATOM 0 H LYS A 93 2.378 -7.796 -1.292 1.00 0.00 H new ATOM 0 HA LYS A 93 2.074 -10.430 -0.602 1.00 0.00 H new ATOM 0 HB2 LYS A 93 4.159 -8.722 -0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 93 4.259 -8.910 0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 93 3.922 -11.531 -0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 93 4.946 -10.807 -1.385 1.00 0.00 H new ATOM 0 HD2 LYS A 93 6.711 -10.488 0.066 1.00 0.00 H new ATOM 0 HD3 LYS A 93 5.672 -10.189 1.445 1.00 0.00 H new ATOM 0 HE2 LYS A 93 5.641 -12.952 0.278 1.00 0.00 H new ATOM 0 HE3 LYS A 93 7.081 -12.468 1.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 5.483 -13.527 2.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 5.696 -11.905 3.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 4.301 -12.374 2.218 1.00 0.00 H new ATOM 817 N HIS A 94 1.724 -8.454 1.997 1.00 0.00 N ATOM 818 CA HIS A 94 1.301 -8.416 3.394 1.00 0.00 C ATOM 819 C HIS A 94 -0.217 -8.545 3.526 1.00 0.00 C ATOM 820 O HIS A 94 -0.761 -8.429 4.624 1.00 0.00 O ATOM 821 CB HIS A 94 1.771 -7.119 4.054 1.00 0.00 C ATOM 822 CG HIS A 94 2.039 -7.260 5.520 1.00 0.00 C ATOM 823 ND1 HIS A 94 1.206 -7.182 6.586 1.00 0.00 N flip ATOM 824 CD2 HIS A 94 3.293 -7.514 6.036 1.00 0.00 C flip ATOM 825 CE1 HIS A 94 1.965 -7.389 7.711 1.00 0.00 C flip ATOM 826 NE2 HIS A 94 3.220 -7.587 7.353 1.00 0.00 N flip ATOM 0 H HIS A 94 1.843 -7.537 1.565 1.00 0.00 H new ATOM 0 HA HIS A 94 1.757 -9.267 3.900 1.00 0.00 H new ATOM 0 HB2 HIS A 94 2.679 -6.776 3.558 1.00 0.00 H new ATOM 0 HB3 HIS A 94 1.015 -6.349 3.903 1.00 0.00 H new ATOM 0 HD1 HIS A 94 0.202 -7.003 6.558 1.00 0.00 H new ATOM 0 HD2 HIS A 94 4.194 -7.634 5.454 1.00 0.00 H new ATOM 0 HE1 HIS A 94 1.595 -7.390 8.726 1.00 0.00 H new ATOM 835 N PHE A 95 -0.897 -8.785 2.408 1.00 0.00 N ATOM 836 CA PHE A 95 -2.349 -8.928 2.417 1.00 0.00 C ATOM 837 C PHE A 95 -2.813 -9.919 1.348 1.00 0.00 C ATOM 838 O PHE A 95 -3.989 -9.943 0.985 1.00 0.00 O ATOM 839 CB PHE A 95 -3.015 -7.565 2.195 1.00 0.00 C ATOM 840 CG PHE A 95 -3.902 -7.135 3.331 1.00 0.00 C ATOM 841 CD1 PHE A 95 -4.663 -8.060 4.028 1.00 0.00 C ATOM 842 CD2 PHE A 95 -3.971 -5.801 3.702 1.00 0.00 C ATOM 843 CE1 PHE A 95 -5.475 -7.663 5.074 1.00 0.00 C ATOM 844 CE2 PHE A 95 -4.781 -5.399 4.746 1.00 0.00 C ATOM 845 CZ PHE A 95 -5.535 -6.331 5.433 1.00 0.00 C ATOM 0 H PHE A 95 -0.468 -8.884 1.488 1.00 0.00 H new ATOM 0 HA PHE A 95 -2.644 -9.317 3.391 1.00 0.00 H new ATOM 0 HB2 PHE A 95 -2.241 -6.812 2.045 1.00 0.00 H new ATOM 0 HB3 PHE A 95 -3.605 -7.603 1.279 1.00 0.00 H new ATOM 0 HD1 PHE A 95 -4.621 -9.103 3.751 1.00 0.00 H new ATOM 0 HD2 PHE A 95 -3.385 -5.068 3.168 1.00 0.00 H new ATOM 0 HE1 PHE A 95 -6.062 -8.394 5.610 1.00 0.00 H new ATOM 0 HE2 PHE A 95 -4.825 -4.357 5.025 1.00 0.00 H new ATOM 0 HZ PHE A 95 -6.170 -6.018 6.249 1.00 0.00 H new ATOM 855 N GLN A 96 -1.887 -10.737 0.848 1.00 0.00 N ATOM 856 CA GLN A 96 -2.215 -11.724 -0.174 1.00 0.00 C ATOM 857 C GLN A 96 -3.023 -12.873 0.420 1.00 0.00 C ATOM 858 O GLN A 96 -3.209 -12.951 1.634 1.00 0.00 O ATOM 859 CB GLN A 96 -0.938 -12.264 -0.820 1.00 0.00 C ATOM 860 CG GLN A 96 -1.125 -12.701 -2.264 1.00 0.00 C ATOM 861 CD GLN A 96 -1.108 -14.209 -2.424 1.00 0.00 C ATOM 862 OE1 GLN A 96 -2.156 -14.854 -2.447 1.00 0.00 O ATOM 863 NE2 GLN A 96 0.086 -14.779 -2.536 1.00 0.00 N ATOM 0 H GLN A 96 -0.908 -10.734 1.134 1.00 0.00 H new ATOM 0 HA GLN A 96 -2.820 -11.234 -0.937 1.00 0.00 H new ATOM 0 HB2 GLN A 96 -0.167 -11.495 -0.779 1.00 0.00 H new ATOM 0 HB3 GLN A 96 -0.576 -13.111 -0.237 1.00 0.00 H new ATOM 0 HG2 GLN A 96 -2.071 -12.310 -2.638 1.00 0.00 H new ATOM 0 HG3 GLN A 96 -0.336 -12.265 -2.877 1.00 0.00 H new ATOM 0 HE21 GLN A 96 0.929 -14.206 -2.512 1.00 0.00 H new ATOM 0 HE22 GLN A 96 0.160 -15.790 -2.646 1.00 0.00 H new