USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 373 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 26 CYS SG : rot -157:sc= -1.09! USER MOD Set 1.2: A 29 CYS SG : rot 135:sc= 1.27 USER MOD Set 1.3: A 55 CYS SG : rot -36:sc= 0.102 USER MOD Set 1.4: A 57 GLN : amide:sc=-0.000117 K(o=-1.2,f=-1.9) USER MOD Set 1.5: A 58 CYS SG : rot 152:sc= -1.51 USER MOD Set 2.1: A 9 CYS SG : rot 143:sc= 0.951 USER MOD Set 2.2: A 12 CYS SG : rot -40:sc= -1.01 USER MOD Set 2.3: A 23 MET CE :methyl 162:sc= -0.917 (180deg=-1.55) USER MOD Set 2.4: A 34 HIS : no HE2:sc= -0.503 K(o=-3.2,f=-7.9) USER MOD Set 2.5: A 37 CYS SG : rot -90:sc= -1.68 USER MOD Set 3.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 21 ASN : amide:sc= -4.36! C(o=-4.4!,f=-8.8!) USER MOD Set 4.1: A 10 THR OG1 : rot 146:sc= -0.843 USER MOD Set 4.2: A 31 GLN : amide:sc= 0 X(o=-0.84,f=-0.84) USER MOD Set 4.3: A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.116 K(o=-0.12,f=-2.9!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 160:sc= -0.0506 (180deg=-0.34) USER MOD Single : A 35 GLN : amide:sc= -3.81 K(o=-3.8,f=-8.9!) USER MOD Single : A 38 HIS : no HE2:sc= -2.8 K(o=-2.8,f=-15!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.0655 X(o=-0.066,f=-0.066) USER MOD Single : A 44 SER OG : rot 180:sc= -0.0481 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 80:sc= 0.027 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.904 -0.345 -4.185 1.00 0.00 N ATOM 60 CA GLY A 7 -11.722 -1.141 -3.911 1.00 0.00 C ATOM 61 C GLY A 7 -11.265 -1.935 -5.119 1.00 0.00 C ATOM 62 O GLY A 7 -11.172 -3.161 -5.065 1.00 0.00 O ATOM 0 HA2 GLY A 7 -10.914 -0.486 -3.584 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.931 -1.825 -3.088 1.00 0.00 H new ATOM 66 N VAL A 8 -10.982 -1.235 -6.212 1.00 0.00 N ATOM 67 CA VAL A 8 -10.533 -1.882 -7.439 1.00 0.00 C ATOM 68 C VAL A 8 -9.229 -1.270 -7.938 1.00 0.00 C ATOM 69 O VAL A 8 -8.826 -0.194 -7.496 1.00 0.00 O ATOM 70 CB VAL A 8 -11.595 -1.776 -8.550 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.431 -2.907 -9.555 1.00 0.00 C ATOM 72 CG2 VAL A 8 -12.993 -1.782 -7.952 1.00 0.00 C ATOM 0 H VAL A 8 -11.056 -0.220 -6.273 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.370 -2.933 -7.201 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.453 -0.832 -9.076 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.190 -2.816 -10.332 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.440 -2.852 -10.006 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.545 -3.865 -9.047 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.731 -1.706 -8.751 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.149 -2.709 -7.401 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -13.103 -0.935 -7.275 1.00 0.00 H new ATOM 82 N CYS A 9 -8.572 -1.963 -8.862 1.00 0.00 N ATOM 83 CA CYS A 9 -7.313 -1.489 -9.423 1.00 0.00 C ATOM 84 C CYS A 9 -7.481 -0.107 -10.048 1.00 0.00 C ATOM 85 O CYS A 9 -8.598 0.392 -10.187 1.00 0.00 O ATOM 86 CB CYS A 9 -6.794 -2.475 -10.471 1.00 0.00 C ATOM 87 SG CYS A 9 -5.008 -2.334 -10.805 1.00 0.00 S ATOM 0 H CYS A 9 -8.891 -2.856 -9.238 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.588 -1.416 -8.612 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.012 -3.490 -10.139 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.340 -2.320 -11.402 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.510 -3.517 -11.010 1.00 0.00 H new ATOM 92 N THR A 10 -6.363 0.507 -10.423 1.00 0.00 N ATOM 93 CA THR A 10 -6.386 1.831 -11.032 1.00 0.00 C ATOM 94 C THR A 10 -5.825 1.794 -12.449 1.00 0.00 C ATOM 95 O THR A 10 -5.986 2.745 -13.215 1.00 0.00 O ATOM 96 CB THR A 10 -5.580 2.846 -10.199 1.00 0.00 C ATOM 97 OG1 THR A 10 -5.968 2.769 -8.823 1.00 0.00 O ATOM 98 CG2 THR A 10 -5.797 4.261 -10.713 1.00 0.00 C ATOM 0 H THR A 10 -5.430 0.108 -10.316 1.00 0.00 H new ATOM 0 HA THR A 10 -7.429 2.146 -11.065 1.00 0.00 H new ATOM 0 HB THR A 10 -4.522 2.600 -10.292 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.190 2.946 -8.253 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.218 4.960 -10.110 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.474 4.324 -11.752 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.855 4.514 -10.646 1.00 0.00 H new ATOM 106 N ILE A 11 -5.168 0.692 -12.791 1.00 0.00 N ATOM 107 CA ILE A 11 -4.585 0.531 -14.118 1.00 0.00 C ATOM 108 C ILE A 11 -5.529 -0.227 -15.045 1.00 0.00 C ATOM 109 O ILE A 11 -5.737 0.166 -16.193 1.00 0.00 O ATOM 110 CB ILE A 11 -3.238 -0.212 -14.055 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.258 0.538 -13.150 1.00 0.00 C ATOM 112 CG2 ILE A 11 -2.658 -0.377 -15.451 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.391 0.179 -11.686 1.00 0.00 C ATOM 0 H ILE A 11 -5.026 -0.103 -12.168 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.419 1.533 -14.513 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.406 -1.203 -13.633 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.240 0.326 -13.477 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.414 1.610 -13.268 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.706 -0.904 -15.389 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.351 -0.950 -16.067 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.501 0.605 -15.898 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.666 0.748 -11.104 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.398 0.417 -11.343 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.205 -0.887 -11.554 1.00 0.00 H new ATOM 125 N CYS A 12 -6.099 -1.315 -14.538 1.00 0.00 N ATOM 126 CA CYS A 12 -7.023 -2.128 -15.319 1.00 0.00 C ATOM 127 C CYS A 12 -8.425 -2.090 -14.717 1.00 0.00 C ATOM 128 O CYS A 12 -9.398 -2.478 -15.362 1.00 0.00 O ATOM 129 CB CYS A 12 -6.527 -3.574 -15.391 1.00 0.00 C ATOM 130 SG CYS A 12 -6.403 -4.399 -13.771 1.00 0.00 S ATOM 0 H CYS A 12 -5.937 -1.654 -13.590 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.068 -1.715 -16.327 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.201 -4.147 -16.028 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.548 -3.588 -15.870 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.937 -3.562 -12.892 1.00 0.00 H new ATOM 135 N GLN A 13 -8.518 -1.618 -13.478 1.00 0.00 N ATOM 136 CA GLN A 13 -9.800 -1.530 -12.789 1.00 0.00 C ATOM 137 C GLN A 13 -10.402 -2.915 -12.579 1.00 0.00 C ATOM 138 O GLN A 13 -11.554 -3.161 -12.935 1.00 0.00 O ATOM 139 CB GLN A 13 -10.770 -0.654 -13.584 1.00 0.00 C ATOM 140 CG GLN A 13 -10.708 0.818 -13.208 1.00 0.00 C ATOM 141 CD GLN A 13 -9.693 1.588 -14.029 1.00 0.00 C ATOM 142 OE1 GLN A 13 -9.108 1.055 -14.973 1.00 0.00 O ATOM 143 NE2 GLN A 13 -9.478 2.849 -13.674 1.00 0.00 N ATOM 0 H GLN A 13 -7.722 -1.291 -12.931 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.629 -1.077 -11.812 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.553 -0.758 -14.647 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.786 -1.018 -13.429 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -11.693 1.265 -13.343 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.459 0.909 -12.151 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -9.985 3.250 -12.885 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -8.806 3.417 -14.190 1.00 0.00 H new ATOM 152 N GLU A 14 -9.615 -3.815 -11.998 1.00 0.00 N ATOM 153 CA GLU A 14 -10.072 -5.176 -11.742 1.00 0.00 C ATOM 154 C GLU A 14 -9.906 -5.537 -10.269 1.00 0.00 C ATOM 155 O GLU A 14 -8.880 -5.241 -9.658 1.00 0.00 O ATOM 156 CB GLU A 14 -9.298 -6.169 -12.612 1.00 0.00 C ATOM 157 CG GLU A 14 -9.842 -6.292 -14.026 1.00 0.00 C ATOM 158 CD GLU A 14 -11.109 -7.123 -14.093 1.00 0.00 C ATOM 159 OE1 GLU A 14 -11.840 -7.172 -13.082 1.00 0.00 O ATOM 160 OE2 GLU A 14 -11.369 -7.724 -15.157 1.00 0.00 O ATOM 0 H GLU A 14 -8.659 -3.627 -11.696 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.131 -5.231 -11.995 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.254 -5.861 -12.659 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.320 -7.150 -12.137 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.043 -5.297 -14.422 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -9.083 -6.742 -14.666 1.00 0.00 H new ATOM 167 N GLU A 15 -10.925 -6.179 -9.705 1.00 0.00 N ATOM 168 CA GLU A 15 -10.893 -6.580 -8.303 1.00 0.00 C ATOM 169 C GLU A 15 -10.153 -7.904 -8.132 1.00 0.00 C ATOM 170 O GLU A 15 -9.507 -8.139 -7.111 1.00 0.00 O ATOM 171 CB GLU A 15 -12.315 -6.702 -7.752 1.00 0.00 C ATOM 172 CG GLU A 15 -13.088 -5.394 -7.767 1.00 0.00 C ATOM 173 CD GLU A 15 -13.823 -5.166 -9.073 1.00 0.00 C ATOM 174 OE1 GLU A 15 -14.015 -6.145 -9.824 1.00 0.00 O ATOM 175 OE2 GLU A 15 -14.206 -4.009 -9.345 1.00 0.00 O ATOM 0 H GLU A 15 -11.782 -6.432 -10.197 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.359 -5.811 -7.744 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.860 -7.443 -8.337 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.268 -7.075 -6.729 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -13.805 -5.390 -6.946 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -12.399 -4.567 -7.593 1.00 0.00 H new ATOM 182 N TYR A 16 -10.253 -8.764 -9.139 1.00 0.00 N ATOM 183 CA TYR A 16 -9.597 -10.066 -9.100 1.00 0.00 C ATOM 184 C TYR A 16 -8.160 -9.937 -8.606 1.00 0.00 C ATOM 185 O TYR A 16 -7.384 -9.133 -9.122 1.00 0.00 O ATOM 186 CB TYR A 16 -9.616 -10.712 -10.487 1.00 0.00 C ATOM 187 CG TYR A 16 -8.405 -10.375 -11.327 1.00 0.00 C ATOM 188 CD1 TYR A 16 -7.147 -10.866 -10.996 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.517 -9.567 -12.451 1.00 0.00 C ATOM 190 CE1 TYR A 16 -6.038 -10.561 -11.761 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.413 -9.258 -13.222 1.00 0.00 C ATOM 192 CZ TYR A 16 -6.176 -9.757 -12.873 1.00 0.00 C ATOM 193 OH TYR A 16 -5.074 -9.451 -13.638 1.00 0.00 O ATOM 0 H TYR A 16 -10.782 -8.583 -9.992 1.00 0.00 H new ATOM 0 HA TYR A 16 -10.146 -10.700 -8.404 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.680 -11.794 -10.374 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.515 -10.393 -11.015 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.035 -11.496 -10.126 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.484 -9.173 -12.727 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.068 -10.950 -11.490 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.518 -8.629 -14.093 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.343 -8.876 -14.385 1.00 0.00 H new ATOM 203 N SER A 17 -7.812 -10.736 -7.602 1.00 0.00 N ATOM 204 CA SER A 17 -6.469 -10.710 -7.035 1.00 0.00 C ATOM 205 C SER A 17 -5.938 -12.126 -6.830 1.00 0.00 C ATOM 206 O SER A 17 -6.659 -13.009 -6.366 1.00 0.00 O ATOM 207 CB SER A 17 -6.469 -9.957 -5.703 1.00 0.00 C ATOM 208 OG SER A 17 -7.263 -10.626 -4.739 1.00 0.00 O ATOM 0 H SER A 17 -8.441 -11.409 -7.165 1.00 0.00 H new ATOM 0 HA SER A 17 -5.815 -10.193 -7.737 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.447 -9.863 -5.335 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.848 -8.946 -5.853 1.00 0.00 H new ATOM 0 HG SER A 17 -7.245 -10.126 -3.896 1.00 0.00 H new ATOM 214 N GLU A 18 -4.673 -12.333 -7.181 1.00 0.00 N ATOM 215 CA GLU A 18 -4.045 -13.642 -7.037 1.00 0.00 C ATOM 216 C GLU A 18 -2.564 -13.578 -7.400 1.00 0.00 C ATOM 217 O GLU A 18 -2.205 -13.267 -8.535 1.00 0.00 O ATOM 218 CB GLU A 18 -4.754 -14.671 -7.920 1.00 0.00 C ATOM 219 CG GLU A 18 -4.026 -16.002 -8.006 1.00 0.00 C ATOM 220 CD GLU A 18 -4.265 -16.877 -6.791 1.00 0.00 C ATOM 221 OE1 GLU A 18 -4.484 -16.323 -5.694 1.00 0.00 O ATOM 222 OE2 GLU A 18 -4.232 -18.117 -6.938 1.00 0.00 O ATOM 0 H GLU A 18 -4.063 -11.612 -7.567 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.132 -13.946 -5.994 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.758 -14.840 -7.532 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.865 -14.261 -8.924 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.351 -16.533 -8.901 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.957 -15.821 -8.114 1.00 0.00 H new ATOM 229 N ALA A 19 -1.710 -13.873 -6.426 1.00 0.00 N ATOM 230 CA ALA A 19 -0.268 -13.851 -6.642 1.00 0.00 C ATOM 231 C ALA A 19 0.132 -14.794 -7.771 1.00 0.00 C ATOM 232 O ALA A 19 -0.598 -15.719 -8.129 1.00 0.00 O ATOM 233 CB ALA A 19 0.463 -14.219 -5.360 1.00 0.00 C ATOM 0 H ALA A 19 -1.991 -14.130 -5.480 1.00 0.00 H new ATOM 0 HA ALA A 19 0.016 -12.839 -6.931 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.539 -14.199 -5.536 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.209 -13.503 -4.578 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.166 -15.220 -5.046 1.00 0.00 H new ATOM 239 N PRO A 20 1.320 -14.557 -8.348 1.00 0.00 N ATOM 240 CA PRO A 20 2.197 -13.459 -7.932 1.00 0.00 C ATOM 241 C PRO A 20 1.632 -12.093 -8.305 1.00 0.00 C ATOM 242 O PRO A 20 2.230 -11.061 -8.004 1.00 0.00 O ATOM 243 CB PRO A 20 3.493 -13.730 -8.700 1.00 0.00 C ATOM 244 CG PRO A 20 3.069 -14.511 -9.895 1.00 0.00 C ATOM 245 CD PRO A 20 1.897 -15.342 -9.452 1.00 0.00 C ATOM 0 HA PRO A 20 2.325 -13.427 -6.850 1.00 0.00 H new ATOM 0 HB2 PRO A 20 3.984 -12.801 -8.988 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.203 -14.291 -8.092 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.790 -13.849 -10.715 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.881 -15.142 -10.257 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.179 -15.487 -10.260 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.209 -16.332 -9.121 1.00 0.00 H new ATOM 253 N ASN A 21 0.477 -12.094 -8.961 1.00 0.00 N ATOM 254 CA ASN A 21 -0.168 -10.853 -9.375 1.00 0.00 C ATOM 255 C ASN A 21 -1.182 -10.393 -8.332 1.00 0.00 C ATOM 256 O ASN A 21 -2.316 -10.049 -8.665 1.00 0.00 O ATOM 257 CB ASN A 21 -0.860 -11.040 -10.727 1.00 0.00 C ATOM 258 CG ASN A 21 -1.322 -9.726 -11.327 1.00 0.00 C ATOM 259 OD1 ASN A 21 -0.928 -8.652 -10.874 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.162 -9.807 -12.353 1.00 0.00 N ATOM 0 H ASN A 21 -0.032 -12.940 -9.218 1.00 0.00 H new ATOM 0 HA ASN A 21 0.602 -10.087 -9.471 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.175 -11.531 -11.418 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.717 -11.702 -10.605 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.507 -8.957 -12.798 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.462 -10.720 -12.696 1.00 0.00 H new ATOM 267 N GLU A 22 -0.764 -10.390 -7.070 1.00 0.00 N ATOM 268 CA GLU A 22 -1.637 -9.972 -5.979 1.00 0.00 C ATOM 269 C GLU A 22 -1.962 -8.484 -6.082 1.00 0.00 C ATOM 270 O GLU A 22 -1.411 -7.774 -6.923 1.00 0.00 O ATOM 271 CB GLU A 22 -0.980 -10.269 -4.629 1.00 0.00 C ATOM 272 CG GLU A 22 -1.336 -11.636 -4.068 1.00 0.00 C ATOM 273 CD GLU A 22 -0.577 -11.959 -2.795 1.00 0.00 C ATOM 274 OE1 GLU A 22 0.642 -12.215 -2.880 1.00 0.00 O ATOM 275 OE2 GLU A 22 -1.204 -11.956 -1.715 1.00 0.00 O ATOM 0 H GLU A 22 0.172 -10.672 -6.778 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.567 -10.536 -6.055 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.102 -10.201 -4.738 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.277 -9.503 -3.913 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.407 -11.675 -3.868 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.123 -12.399 -4.817 1.00 0.00 H new ATOM 282 N MET A 23 -2.861 -8.020 -5.220 1.00 0.00 N ATOM 283 CA MET A 23 -3.259 -6.617 -5.213 1.00 0.00 C ATOM 284 C MET A 23 -2.596 -5.870 -4.060 1.00 0.00 C ATOM 285 O MET A 23 -2.282 -6.457 -3.025 1.00 0.00 O ATOM 286 CB MET A 23 -4.781 -6.498 -5.105 1.00 0.00 C ATOM 287 CG MET A 23 -5.286 -5.068 -5.202 1.00 0.00 C ATOM 288 SD MET A 23 -5.386 -4.479 -6.903 1.00 0.00 S ATOM 289 CE MET A 23 -7.116 -4.775 -7.263 1.00 0.00 C ATOM 0 H MET A 23 -3.327 -8.595 -4.518 1.00 0.00 H new ATOM 0 HA MET A 23 -2.932 -6.167 -6.150 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.241 -7.092 -5.895 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.104 -6.925 -4.156 1.00 0.00 H new ATOM 0 HG2 MET A 23 -6.272 -5.003 -4.741 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.624 -4.414 -4.634 1.00 0.00 H new ATOM 0 HE1 MET A 23 -7.412 -4.188 -8.132 1.00 0.00 H new ATOM 0 HE2 MET A 23 -7.268 -5.834 -7.471 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.721 -4.483 -6.405 1.00 0.00 H new ATOM 299 N VAL A 24 -2.386 -4.570 -4.247 1.00 0.00 N ATOM 300 CA VAL A 24 -1.761 -3.742 -3.222 1.00 0.00 C ATOM 301 C VAL A 24 -2.440 -2.381 -3.126 1.00 0.00 C ATOM 302 O VAL A 24 -2.474 -1.623 -4.096 1.00 0.00 O ATOM 303 CB VAL A 24 -0.261 -3.537 -3.505 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.368 -2.655 -2.437 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.453 -4.878 -3.589 1.00 0.00 C ATOM 0 H VAL A 24 -2.639 -4.068 -5.098 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.876 -4.269 -2.275 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.155 -3.034 -4.466 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.428 -2.521 -2.653 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.126 -1.684 -2.430 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.254 -3.127 -1.461 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.512 -4.714 -3.789 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.340 -5.410 -2.644 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.019 -5.472 -4.394 1.00 0.00 H new ATOM 315 N ILE A 25 -2.980 -2.076 -1.951 1.00 0.00 N ATOM 316 CA ILE A 25 -3.657 -0.805 -1.728 1.00 0.00 C ATOM 317 C ILE A 25 -2.687 0.250 -1.207 1.00 0.00 C ATOM 318 O ILE A 25 -1.884 -0.015 -0.312 1.00 0.00 O ATOM 319 CB ILE A 25 -4.820 -0.954 -0.730 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.734 -2.107 -1.147 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.606 0.345 -0.635 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.344 -1.929 -2.520 1.00 0.00 C ATOM 0 H ILE A 25 -2.962 -2.692 -1.138 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.055 -0.486 -2.691 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.409 -1.179 0.254 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.164 -3.036 -1.129 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.534 -2.209 -0.414 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.425 0.224 0.074 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.948 1.145 -0.296 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -6.010 0.599 -1.615 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.980 -2.784 -2.749 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.941 -1.017 -2.537 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.551 -1.857 -3.264 1.00 0.00 H new ATOM 334 N CYS A 26 -2.767 1.450 -1.773 1.00 0.00 N ATOM 335 CA CYS A 26 -1.897 2.548 -1.366 1.00 0.00 C ATOM 336 C CYS A 26 -2.394 3.183 -0.071 1.00 0.00 C ATOM 337 O CYS A 26 -3.532 3.648 0.008 1.00 0.00 O ATOM 338 CB CYS A 26 -1.824 3.604 -2.471 1.00 0.00 C ATOM 339 SG CYS A 26 -0.778 5.037 -2.060 1.00 0.00 S ATOM 0 H CYS A 26 -3.426 1.687 -2.515 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.899 2.145 -1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.443 3.138 -3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.832 3.955 -2.691 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.144 6.060 -2.774 1.00 0.00 H new ATOM 344 N ASP A 27 -1.534 3.201 0.941 1.00 0.00 N ATOM 345 CA ASP A 27 -1.884 3.781 2.232 1.00 0.00 C ATOM 346 C ASP A 27 -2.368 5.218 2.069 1.00 0.00 C ATOM 347 O ASP A 27 -3.356 5.625 2.680 1.00 0.00 O ATOM 348 CB ASP A 27 -0.681 3.738 3.177 1.00 0.00 C ATOM 349 CG ASP A 27 -1.070 3.994 4.620 1.00 0.00 C ATOM 350 OD1 ASP A 27 -1.294 5.170 4.974 1.00 0.00 O ATOM 351 OD2 ASP A 27 -1.149 3.017 5.395 1.00 0.00 O ATOM 0 H ASP A 27 -0.589 2.820 0.892 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.694 3.191 2.660 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.198 2.764 3.101 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.051 4.482 2.863 1.00 0.00 H new ATOM 356 N LYS A 28 -1.664 5.984 1.242 1.00 0.00 N ATOM 357 CA LYS A 28 -2.021 7.376 0.997 1.00 0.00 C ATOM 358 C LYS A 28 -3.266 7.473 0.121 1.00 0.00 C ATOM 359 O LYS A 28 -4.360 7.757 0.609 1.00 0.00 O ATOM 360 CB LYS A 28 -0.857 8.113 0.331 1.00 0.00 C ATOM 361 CG LYS A 28 -1.143 9.579 0.056 1.00 0.00 C ATOM 362 CD LYS A 28 0.137 10.397 0.006 1.00 0.00 C ATOM 363 CE LYS A 28 -0.147 11.885 0.133 1.00 0.00 C ATOM 364 NZ LYS A 28 -0.643 12.241 1.491 1.00 0.00 N ATOM 0 H LYS A 28 -0.842 5.664 0.730 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.237 7.844 1.958 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.023 8.037 0.969 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.613 7.617 -0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.675 9.676 -0.891 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.799 9.975 0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.802 10.083 0.810 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.657 10.204 -0.932 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.762 12.448 -0.081 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.886 12.179 -0.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.506 13.259 1.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.655 12.012 1.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.115 11.701 2.206 1.00 0.00 H new ATOM 378 N CYS A 29 -3.093 7.234 -1.174 1.00 0.00 N ATOM 379 CA CYS A 29 -4.202 7.293 -2.118 1.00 0.00 C ATOM 380 C CYS A 29 -5.381 6.460 -1.625 1.00 0.00 C ATOM 381 O CYS A 29 -6.433 6.997 -1.281 1.00 0.00 O ATOM 382 CB CYS A 29 -3.754 6.798 -3.495 1.00 0.00 C ATOM 383 SG CYS A 29 -2.325 7.698 -4.180 1.00 0.00 S ATOM 0 H CYS A 29 -2.194 6.997 -1.594 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.522 8.332 -2.199 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.504 5.739 -3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.590 6.883 -4.189 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.475 6.849 -4.677 1.00 0.00 H new ATOM 388 N GLY A 30 -5.197 5.144 -1.593 1.00 0.00 N ATOM 389 CA GLY A 30 -6.253 4.257 -1.141 1.00 0.00 C ATOM 390 C GLY A 30 -6.656 3.249 -2.198 1.00 0.00 C ATOM 391 O GLY A 30 -7.333 2.266 -1.900 1.00 0.00 O ATOM 0 H GLY A 30 -4.335 4.676 -1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.921 3.729 -0.247 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.123 4.849 -0.857 1.00 0.00 H new ATOM 395 N GLN A 31 -6.241 3.495 -3.437 1.00 0.00 N ATOM 396 CA GLN A 31 -6.566 2.601 -4.542 1.00 0.00 C ATOM 397 C GLN A 31 -5.604 1.418 -4.587 1.00 0.00 C ATOM 398 O GLN A 31 -4.547 1.441 -3.959 1.00 0.00 O ATOM 399 CB GLN A 31 -6.522 3.360 -5.869 1.00 0.00 C ATOM 400 CG GLN A 31 -7.610 4.414 -6.004 1.00 0.00 C ATOM 401 CD GLN A 31 -7.396 5.324 -7.198 1.00 0.00 C ATOM 402 OE1 GLN A 31 -8.074 5.199 -8.218 1.00 0.00 O ATOM 403 NE2 GLN A 31 -6.449 6.247 -7.076 1.00 0.00 N ATOM 0 H GLN A 31 -5.680 4.305 -3.700 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.574 2.219 -4.383 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.549 3.840 -5.972 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.614 2.648 -6.689 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.578 3.922 -6.096 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.643 5.015 -5.095 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -5.911 6.315 -6.212 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.260 6.888 -7.846 1.00 0.00 H new ATOM 412 N GLY A 32 -5.980 0.384 -5.334 1.00 0.00 N ATOM 413 CA GLY A 32 -5.140 -0.794 -5.446 1.00 0.00 C ATOM 414 C GLY A 32 -4.364 -0.831 -6.748 1.00 0.00 C ATOM 415 O GLY A 32 -4.806 -0.280 -7.758 1.00 0.00 O ATOM 0 H GLY A 32 -6.851 0.341 -5.863 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.442 -0.819 -4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.760 -1.687 -5.371 1.00 0.00 H new ATOM 419 N TYR A 33 -3.206 -1.479 -6.727 1.00 0.00 N ATOM 420 CA TYR A 33 -2.365 -1.583 -7.914 1.00 0.00 C ATOM 421 C TYR A 33 -1.738 -2.970 -8.018 1.00 0.00 C ATOM 422 O TYR A 33 -0.874 -3.335 -7.221 1.00 0.00 O ATOM 423 CB TYR A 33 -1.269 -0.516 -7.882 1.00 0.00 C ATOM 424 CG TYR A 33 -1.800 0.896 -7.780 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.500 1.315 -6.655 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.603 1.809 -8.807 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.988 2.604 -6.557 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.086 3.101 -8.717 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.778 3.493 -7.591 1.00 0.00 C ATOM 430 OH TYR A 33 -3.262 4.778 -7.498 1.00 0.00 O ATOM 0 H TYR A 33 -2.827 -1.941 -5.900 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.994 -1.423 -8.790 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.610 -0.709 -7.035 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.663 -0.603 -8.784 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.665 0.622 -5.844 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.063 1.505 -9.691 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.531 2.914 -5.676 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.922 3.799 -9.524 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.028 5.275 -8.309 1.00 0.00 H new ATOM 440 N HIS A 34 -2.180 -3.738 -9.009 1.00 0.00 N ATOM 441 CA HIS A 34 -1.662 -5.085 -9.221 1.00 0.00 C ATOM 442 C HIS A 34 -0.149 -5.061 -9.416 1.00 0.00 C ATOM 443 O HIS A 34 0.401 -4.101 -9.954 1.00 0.00 O ATOM 444 CB HIS A 34 -2.335 -5.728 -10.434 1.00 0.00 C ATOM 445 CG HIS A 34 -3.797 -5.989 -10.240 1.00 0.00 C ATOM 446 ND1 HIS A 34 -4.755 -5.623 -11.161 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.462 -6.587 -9.224 1.00 0.00 C ATOM 448 CE1 HIS A 34 -5.947 -5.982 -10.719 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.797 -6.570 -9.546 1.00 0.00 N ATOM 0 H HIS A 34 -2.895 -3.451 -9.677 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.886 -5.678 -8.334 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.202 -5.079 -11.299 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.833 -6.669 -10.661 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -4.572 -5.149 -12.046 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.024 -7.000 -8.327 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -6.885 -5.822 -11.230 1.00 0.00 H new ATOM 457 N GLN A 35 0.516 -6.124 -8.974 1.00 0.00 N ATOM 458 CA GLN A 35 1.966 -6.223 -9.099 1.00 0.00 C ATOM 459 C GLN A 35 2.396 -6.101 -10.557 1.00 0.00 C ATOM 460 O GLN A 35 3.452 -5.544 -10.859 1.00 0.00 O ATOM 461 CB GLN A 35 2.459 -7.549 -8.518 1.00 0.00 C ATOM 462 CG GLN A 35 2.260 -7.667 -7.016 1.00 0.00 C ATOM 463 CD GLN A 35 2.862 -8.937 -6.446 1.00 0.00 C ATOM 464 OE1 GLN A 35 2.146 -9.813 -5.960 1.00 0.00 O ATOM 465 NE2 GLN A 35 4.185 -9.042 -6.502 1.00 0.00 N ATOM 0 H GLN A 35 0.075 -6.928 -8.527 1.00 0.00 H new ATOM 0 HA GLN A 35 2.411 -5.401 -8.538 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.936 -8.369 -9.011 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.519 -7.664 -8.746 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.709 -6.804 -6.525 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.194 -7.642 -6.791 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.739 -8.291 -6.914 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.647 -9.873 -6.133 1.00 0.00 H new ATOM 474 N LEU A 36 1.571 -6.624 -11.457 1.00 0.00 N ATOM 475 CA LEU A 36 1.866 -6.574 -12.885 1.00 0.00 C ATOM 476 C LEU A 36 1.431 -5.241 -13.485 1.00 0.00 C ATOM 477 O LEU A 36 1.836 -4.883 -14.591 1.00 0.00 O ATOM 478 CB LEU A 36 1.167 -7.725 -13.611 1.00 0.00 C ATOM 479 CG LEU A 36 1.637 -9.133 -13.244 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.732 -10.179 -13.876 1.00 0.00 C ATOM 481 CD2 LEU A 36 3.081 -9.343 -13.678 1.00 0.00 C ATOM 0 H LEU A 36 0.693 -7.087 -11.224 1.00 0.00 H new ATOM 0 HA LEU A 36 2.944 -6.674 -13.011 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.097 -7.657 -13.412 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.301 -7.587 -14.684 1.00 0.00 H new ATOM 0 HG LEU A 36 1.584 -9.242 -12.161 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.082 -11.175 -13.604 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.288 -10.042 -13.517 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.753 -10.071 -14.960 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.399 -10.350 -13.409 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.159 -9.214 -14.758 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.721 -8.615 -13.179 1.00 0.00 H new ATOM 493 N CYS A 37 0.604 -4.507 -12.746 1.00 0.00 N ATOM 494 CA CYS A 37 0.115 -3.212 -13.203 1.00 0.00 C ATOM 495 C CYS A 37 1.049 -2.090 -12.761 1.00 0.00 C ATOM 496 O CYS A 37 1.579 -1.346 -13.587 1.00 0.00 O ATOM 497 CB CYS A 37 -1.295 -2.958 -12.666 1.00 0.00 C ATOM 498 SG CYS A 37 -2.603 -3.864 -13.553 1.00 0.00 S ATOM 0 H CYS A 37 0.259 -4.788 -11.828 1.00 0.00 H new ATOM 0 HA CYS A 37 0.085 -3.227 -14.292 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.326 -3.235 -11.612 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.506 -1.890 -12.721 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.042 -3.138 -14.538 1.00 0.00 H new ATOM 503 N HIS A 38 1.248 -1.975 -11.451 1.00 0.00 N ATOM 504 CA HIS A 38 2.119 -0.944 -10.898 1.00 0.00 C ATOM 505 C HIS A 38 3.513 -1.023 -11.514 1.00 0.00 C ATOM 506 O HIS A 38 4.116 -2.095 -11.578 1.00 0.00 O ATOM 507 CB HIS A 38 2.212 -1.087 -9.379 1.00 0.00 C ATOM 508 CG HIS A 38 2.881 0.073 -8.708 1.00 0.00 C ATOM 509 ND1 HIS A 38 4.249 0.250 -8.697 1.00 0.00 N ATOM 510 CD2 HIS A 38 2.362 1.121 -8.025 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.542 1.354 -8.034 1.00 0.00 C ATOM 512 NE2 HIS A 38 3.415 1.902 -7.616 1.00 0.00 N ATOM 0 H HIS A 38 0.818 -2.583 -10.754 1.00 0.00 H new ATOM 0 HA HIS A 38 1.689 0.028 -11.139 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.208 -1.202 -8.971 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.759 -1.999 -9.141 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.928 -0.374 -9.133 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.315 1.308 -7.837 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.535 1.743 -7.863 1.00 0.00 H new ATOM 520 N THR A 39 4.020 0.119 -11.968 1.00 0.00 N ATOM 521 CA THR A 39 5.341 0.179 -12.580 1.00 0.00 C ATOM 522 C THR A 39 6.282 1.064 -11.772 1.00 0.00 C ATOM 523 O THR A 39 6.013 2.242 -11.532 1.00 0.00 O ATOM 524 CB THR A 39 5.267 0.712 -14.024 1.00 0.00 C ATOM 525 OG1 THR A 39 4.323 -0.054 -14.781 1.00 0.00 O ATOM 526 CG2 THR A 39 6.631 0.650 -14.694 1.00 0.00 C ATOM 0 H THR A 39 3.535 1.015 -11.923 1.00 0.00 H new ATOM 0 HA THR A 39 5.729 -0.840 -12.595 1.00 0.00 H new ATOM 0 HB THR A 39 4.944 1.753 -13.988 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.280 0.292 -15.697 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.554 1.031 -15.712 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.340 1.257 -14.132 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.978 -0.383 -14.719 1.00 0.00 H new ATOM 534 N PRO A 40 7.414 0.487 -11.340 1.00 0.00 N ATOM 535 CA PRO A 40 7.744 -0.913 -11.619 1.00 0.00 C ATOM 536 C PRO A 40 6.845 -1.883 -10.861 1.00 0.00 C ATOM 537 O PRO A 40 6.087 -1.481 -9.977 1.00 0.00 O ATOM 538 CB PRO A 40 9.192 -1.039 -11.138 1.00 0.00 C ATOM 539 CG PRO A 40 9.342 0.024 -10.106 1.00 0.00 C ATOM 540 CD PRO A 40 8.458 1.158 -10.547 1.00 0.00 C ATOM 0 HA PRO A 40 7.607 -1.162 -12.671 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.386 -2.027 -10.720 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.895 -0.896 -11.958 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.046 -0.342 -9.123 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.380 0.347 -10.026 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.035 1.693 -9.696 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.007 1.888 -11.141 1.00 0.00 H new ATOM 548 N HIS A 41 6.934 -3.163 -11.210 1.00 0.00 N ATOM 549 CA HIS A 41 6.129 -4.191 -10.560 1.00 0.00 C ATOM 550 C HIS A 41 6.457 -4.278 -9.073 1.00 0.00 C ATOM 551 O HIS A 41 7.583 -4.602 -8.694 1.00 0.00 O ATOM 552 CB HIS A 41 6.361 -5.547 -11.226 1.00 0.00 C ATOM 553 CG HIS A 41 6.236 -5.511 -12.718 1.00 0.00 C ATOM 554 ND1 HIS A 41 7.171 -6.066 -13.566 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.276 -4.983 -13.514 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.793 -5.880 -14.818 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.646 -5.225 -14.814 1.00 0.00 N ATOM 0 H HIS A 41 7.556 -3.513 -11.939 1.00 0.00 H new ATOM 0 HA HIS A 41 5.079 -3.917 -10.667 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.355 -5.907 -10.962 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.645 -6.266 -10.827 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.385 -4.467 -13.187 1.00 0.00 H new ATOM 0 HE1 HIS A 41 7.330 -6.208 -15.696 1.00 0.00 H new ATOM 0 HE2 HIS A 41 5.121 -4.945 -15.642 1.00 0.00 H new ATOM 565 N ILE A 42 5.467 -3.988 -8.235 1.00 0.00 N ATOM 566 CA ILE A 42 5.651 -4.034 -6.790 1.00 0.00 C ATOM 567 C ILE A 42 6.326 -5.333 -6.364 1.00 0.00 C ATOM 568 O ILE A 42 6.113 -6.384 -6.969 1.00 0.00 O ATOM 569 CB ILE A 42 4.308 -3.898 -6.047 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.618 -2.589 -6.433 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.527 -3.966 -4.543 1.00 0.00 C ATOM 572 CD1 ILE A 42 2.120 -2.612 -6.224 1.00 0.00 C ATOM 0 H ILE A 42 4.529 -3.719 -8.532 1.00 0.00 H new ATOM 0 HA ILE A 42 6.290 -3.191 -6.525 1.00 0.00 H new ATOM 0 HB ILE A 42 3.662 -4.726 -6.338 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.046 -1.775 -5.847 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.827 -2.372 -7.481 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.570 -3.869 -4.031 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.981 -4.923 -4.284 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.187 -3.156 -4.234 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.697 -1.652 -6.518 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.680 -3.404 -6.831 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.902 -2.797 -5.172 1.00 0.00 H new ATOM 584 N ASP A 43 7.140 -5.254 -5.316 1.00 0.00 N ATOM 585 CA ASP A 43 7.845 -6.424 -4.806 1.00 0.00 C ATOM 586 C ASP A 43 6.940 -7.250 -3.897 1.00 0.00 C ATOM 587 O ASP A 43 6.356 -6.730 -2.946 1.00 0.00 O ATOM 588 CB ASP A 43 9.100 -5.997 -4.044 1.00 0.00 C ATOM 589 CG ASP A 43 10.258 -5.678 -4.969 1.00 0.00 C ATOM 590 OD1 ASP A 43 10.089 -4.814 -5.854 1.00 0.00 O ATOM 591 OD2 ASP A 43 11.333 -6.293 -4.808 1.00 0.00 O ATOM 0 H ASP A 43 7.327 -4.392 -4.804 1.00 0.00 H new ATOM 0 HA ASP A 43 8.137 -7.041 -5.656 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.872 -5.121 -3.436 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.394 -6.792 -3.359 1.00 0.00 H new ATOM 596 N SER A 44 6.826 -8.540 -4.198 1.00 0.00 N ATOM 597 CA SER A 44 5.988 -9.437 -3.411 1.00 0.00 C ATOM 598 C SER A 44 6.265 -9.271 -1.920 1.00 0.00 C ATOM 599 O SER A 44 5.341 -9.210 -1.109 1.00 0.00 O ATOM 600 CB SER A 44 6.229 -10.890 -3.827 1.00 0.00 C ATOM 601 OG SER A 44 7.564 -11.282 -3.561 1.00 0.00 O ATOM 0 H SER A 44 7.303 -8.987 -4.981 1.00 0.00 H new ATOM 0 HA SER A 44 4.946 -9.180 -3.600 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.541 -11.544 -3.291 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.017 -11.007 -4.890 1.00 0.00 H new ATOM 0 HG SER A 44 7.692 -12.214 -3.834 1.00 0.00 H new ATOM 607 N SER A 45 7.544 -9.199 -1.566 1.00 0.00 N ATOM 608 CA SER A 45 7.944 -9.043 -0.173 1.00 0.00 C ATOM 609 C SER A 45 6.998 -8.098 0.562 1.00 0.00 C ATOM 610 O SER A 45 6.379 -8.472 1.558 1.00 0.00 O ATOM 611 CB SER A 45 9.378 -8.516 -0.087 1.00 0.00 C ATOM 612 OG SER A 45 9.950 -8.798 1.179 1.00 0.00 O ATOM 0 H SER A 45 8.321 -9.246 -2.225 1.00 0.00 H new ATOM 0 HA SER A 45 7.895 -10.022 0.304 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.983 -8.969 -0.872 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.384 -7.440 -0.261 1.00 0.00 H new ATOM 0 HG SER A 45 10.867 -8.453 1.208 1.00 0.00 H new ATOM 618 N VAL A 46 6.892 -6.871 0.063 1.00 0.00 N ATOM 619 CA VAL A 46 6.022 -5.871 0.670 1.00 0.00 C ATOM 620 C VAL A 46 4.673 -6.473 1.047 1.00 0.00 C ATOM 621 O VAL A 46 4.207 -6.320 2.177 1.00 0.00 O ATOM 622 CB VAL A 46 5.792 -4.678 -0.277 1.00 0.00 C ATOM 623 CG1 VAL A 46 4.842 -3.671 0.354 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.116 -4.021 -0.636 1.00 0.00 C ATOM 0 H VAL A 46 7.398 -6.545 -0.761 1.00 0.00 H new ATOM 0 HA VAL A 46 6.525 -5.519 1.571 1.00 0.00 H new ATOM 0 HB VAL A 46 5.335 -5.047 -1.195 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.691 -2.835 -0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.885 -4.151 0.556 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.268 -3.304 1.288 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.935 -3.180 -1.306 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.603 -3.664 0.272 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.760 -4.747 -1.132 1.00 0.00 H new ATOM 634 N ILE A 47 4.050 -7.159 0.094 1.00 0.00 N ATOM 635 CA ILE A 47 2.755 -7.786 0.328 1.00 0.00 C ATOM 636 C ILE A 47 2.799 -8.703 1.545 1.00 0.00 C ATOM 637 O ILE A 47 2.108 -8.470 2.536 1.00 0.00 O ATOM 638 CB ILE A 47 2.294 -8.599 -0.897 1.00 0.00 C ATOM 639 CG1 ILE A 47 2.183 -7.693 -2.125 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.963 -9.278 -0.612 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.966 -8.450 -3.417 1.00 0.00 C ATOM 0 H ILE A 47 4.421 -7.294 -0.846 1.00 0.00 H new ATOM 0 HA ILE A 47 2.043 -6.981 0.509 1.00 0.00 H new ATOM 0 HB ILE A 47 3.036 -9.370 -1.103 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.358 -6.996 -1.979 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.092 -7.098 -2.210 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.651 -9.848 -1.487 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.072 -9.950 0.239 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.211 -8.523 -0.384 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.897 -7.744 -4.245 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.803 -9.127 -3.587 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.042 -9.024 -3.351 1.00 0.00 H new ATOM 653 N ASP A 48 3.618 -9.746 1.463 1.00 0.00 N ATOM 654 CA ASP A 48 3.756 -10.698 2.559 1.00 0.00 C ATOM 655 C ASP A 48 3.998 -9.974 3.880 1.00 0.00 C ATOM 656 O ASP A 48 3.439 -10.343 4.913 1.00 0.00 O ATOM 657 CB ASP A 48 4.903 -11.670 2.278 1.00 0.00 C ATOM 658 CG ASP A 48 4.444 -12.907 1.532 1.00 0.00 C ATOM 659 OD1 ASP A 48 3.645 -12.765 0.581 1.00 0.00 O ATOM 660 OD2 ASP A 48 4.883 -14.017 1.897 1.00 0.00 O ATOM 0 H ASP A 48 4.196 -9.954 0.649 1.00 0.00 H new ATOM 0 HA ASP A 48 2.826 -11.260 2.638 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.671 -11.162 1.695 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.363 -11.967 3.221 1.00 0.00 H new ATOM 665 N SER A 49 4.836 -8.943 3.839 1.00 0.00 N ATOM 666 CA SER A 49 5.156 -8.170 5.034 1.00 0.00 C ATOM 667 C SER A 49 3.951 -7.356 5.494 1.00 0.00 C ATOM 668 O SER A 49 2.920 -7.320 4.822 1.00 0.00 O ATOM 669 CB SER A 49 6.341 -7.241 4.763 1.00 0.00 C ATOM 670 OG SER A 49 7.519 -7.981 4.494 1.00 0.00 O ATOM 0 H SER A 49 5.306 -8.624 2.992 1.00 0.00 H new ATOM 0 HA SER A 49 5.424 -8.868 5.827 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.113 -6.594 3.916 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.504 -6.593 5.624 1.00 0.00 H new ATOM 0 HG SER A 49 7.507 -8.289 3.564 1.00 0.00 H new ATOM 676 N ASP A 50 4.089 -6.705 6.643 1.00 0.00 N ATOM 677 CA ASP A 50 3.012 -5.890 7.194 1.00 0.00 C ATOM 678 C ASP A 50 3.228 -4.414 6.871 1.00 0.00 C ATOM 679 O ASP A 50 2.279 -3.633 6.830 1.00 0.00 O ATOM 680 CB ASP A 50 2.919 -6.085 8.708 1.00 0.00 C ATOM 681 CG ASP A 50 4.282 -6.206 9.361 1.00 0.00 C ATOM 682 OD1 ASP A 50 4.915 -7.272 9.219 1.00 0.00 O ATOM 683 OD2 ASP A 50 4.715 -5.233 10.015 1.00 0.00 O ATOM 0 H ASP A 50 4.936 -6.725 7.211 1.00 0.00 H new ATOM 0 HA ASP A 50 2.076 -6.211 6.736 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.382 -5.244 9.147 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.336 -6.981 8.921 1.00 0.00 H new ATOM 688 N GLU A 51 4.484 -4.041 6.645 1.00 0.00 N ATOM 689 CA GLU A 51 4.824 -2.659 6.328 1.00 0.00 C ATOM 690 C GLU A 51 3.882 -2.096 5.267 1.00 0.00 C ATOM 691 O GLU A 51 3.516 -2.787 4.316 1.00 0.00 O ATOM 692 CB GLU A 51 6.272 -2.565 5.842 1.00 0.00 C ATOM 693 CG GLU A 51 7.275 -2.330 6.959 1.00 0.00 C ATOM 694 CD GLU A 51 8.664 -2.829 6.610 1.00 0.00 C ATOM 695 OE1 GLU A 51 9.035 -2.767 5.420 1.00 0.00 O ATOM 696 OE2 GLU A 51 9.379 -3.280 7.529 1.00 0.00 O ATOM 0 H GLU A 51 5.282 -4.676 6.676 1.00 0.00 H new ATOM 0 HA GLU A 51 4.714 -2.067 7.237 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.532 -3.486 5.320 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.351 -1.755 5.117 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.321 -1.264 7.182 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.930 -2.831 7.864 1.00 0.00 H new ATOM 703 N LYS A 52 3.493 -0.837 5.438 1.00 0.00 N ATOM 704 CA LYS A 52 2.595 -0.179 4.497 1.00 0.00 C ATOM 705 C LYS A 52 3.238 -0.068 3.118 1.00 0.00 C ATOM 706 O LYS A 52 4.435 -0.305 2.961 1.00 0.00 O ATOM 707 CB LYS A 52 2.217 1.213 5.008 1.00 0.00 C ATOM 708 CG LYS A 52 3.319 2.244 4.837 1.00 0.00 C ATOM 709 CD LYS A 52 4.369 2.125 5.929 1.00 0.00 C ATOM 710 CE LYS A 52 5.300 3.328 5.940 1.00 0.00 C ATOM 711 NZ LYS A 52 6.585 3.028 6.630 1.00 0.00 N ATOM 0 H LYS A 52 3.786 -0.252 6.220 1.00 0.00 H new ATOM 0 HA LYS A 52 1.693 -0.785 4.411 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.326 1.555 4.481 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.956 1.145 6.064 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.790 2.116 3.863 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.888 3.245 4.853 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.879 2.034 6.898 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.950 1.215 5.779 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.502 3.640 4.915 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.807 4.164 6.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.192 3.873 6.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.394 2.754 7.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.068 2.247 6.141 1.00 0.00 H new ATOM 725 N TRP A 53 2.435 0.294 2.124 1.00 0.00 N ATOM 726 CA TRP A 53 2.927 0.438 0.758 1.00 0.00 C ATOM 727 C TRP A 53 2.408 1.724 0.125 1.00 0.00 C ATOM 728 O TRP A 53 1.449 2.325 0.613 1.00 0.00 O ATOM 729 CB TRP A 53 2.508 -0.767 -0.086 1.00 0.00 C ATOM 730 CG TRP A 53 2.887 -0.640 -1.531 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.060 -1.036 -2.108 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.091 -0.077 -2.579 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.040 -0.753 -3.453 1.00 0.00 N ATOM 734 CE2 TRP A 53 2.843 -0.166 -3.767 1.00 0.00 C ATOM 735 CE3 TRP A 53 0.815 0.491 -2.631 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.361 0.294 -4.989 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.338 0.946 -3.845 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.109 0.845 -5.011 1.00 0.00 C ATOM 0 H TRP A 53 1.441 0.493 2.238 1.00 0.00 H new ATOM 0 HA TRP A 53 4.015 0.487 0.793 1.00 0.00 H new ATOM 0 HB2 TRP A 53 2.966 -1.667 0.325 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.428 -0.897 -0.011 1.00 0.00 H new ATOM 0 HD1 TRP A 53 4.882 -1.502 -1.585 1.00 0.00 H new ATOM 0 HE1 TRP A 53 4.795 -0.949 -4.111 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.213 0.573 -1.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.954 0.219 -5.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.646 1.387 -3.896 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.707 1.209 -5.945 1.00 0.00 H new ATOM 749 N LEU A 54 3.044 2.141 -0.964 1.00 0.00 N ATOM 750 CA LEU A 54 2.645 3.357 -1.665 1.00 0.00 C ATOM 751 C LEU A 54 2.883 3.223 -3.165 1.00 0.00 C ATOM 752 O LEU A 54 3.838 2.578 -3.598 1.00 0.00 O ATOM 753 CB LEU A 54 3.416 4.560 -1.119 1.00 0.00 C ATOM 754 CG LEU A 54 2.963 5.086 0.243 1.00 0.00 C ATOM 755 CD1 LEU A 54 4.135 5.699 0.995 1.00 0.00 C ATOM 756 CD2 LEU A 54 1.843 6.103 0.076 1.00 0.00 C ATOM 0 H LEU A 54 3.838 1.655 -1.381 1.00 0.00 H new ATOM 0 HA LEU A 54 1.579 3.511 -1.498 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.470 4.290 -1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.342 5.372 -1.842 1.00 0.00 H new ATOM 0 HG LEU A 54 2.582 4.248 0.827 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.794 6.068 1.962 1.00 0.00 H new ATOM 0 HD12 LEU A 54 4.906 4.943 1.146 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.547 6.526 0.416 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.533 6.467 1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.198 6.939 -0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 54 0.995 5.632 -0.421 1.00 0.00 H new ATOM 768 N CYS A 55 2.010 3.840 -3.955 1.00 0.00 N ATOM 769 CA CYS A 55 2.125 3.792 -5.407 1.00 0.00 C ATOM 770 C CYS A 55 3.312 4.623 -5.886 1.00 0.00 C ATOM 771 O CYS A 55 3.988 5.275 -5.090 1.00 0.00 O ATOM 772 CB CYS A 55 0.838 4.300 -6.059 1.00 0.00 C ATOM 773 SG CYS A 55 0.445 6.037 -5.676 1.00 0.00 S ATOM 0 H CYS A 55 1.215 4.379 -3.613 1.00 0.00 H new ATOM 0 HA CYS A 55 2.288 2.755 -5.699 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.922 4.188 -7.140 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.008 3.671 -5.737 1.00 0.00 H new ATOM 0 HG CYS A 55 0.797 6.302 -4.453 1.00 0.00 H new ATOM 778 N ARG A 56 3.559 4.594 -7.192 1.00 0.00 N ATOM 779 CA ARG A 56 4.665 5.343 -7.777 1.00 0.00 C ATOM 780 C ARG A 56 4.496 6.840 -7.534 1.00 0.00 C ATOM 781 O ARG A 56 5.452 7.534 -7.191 1.00 0.00 O ATOM 782 CB ARG A 56 4.758 5.066 -9.279 1.00 0.00 C ATOM 783 CG ARG A 56 5.743 5.968 -10.004 1.00 0.00 C ATOM 784 CD ARG A 56 5.881 5.579 -11.468 1.00 0.00 C ATOM 785 NE ARG A 56 6.442 6.661 -12.272 1.00 0.00 N ATOM 786 CZ ARG A 56 6.229 6.795 -13.576 1.00 0.00 C ATOM 787 NH1 ARG A 56 5.470 5.919 -14.220 1.00 0.00 N ATOM 788 NH2 ARG A 56 6.774 7.807 -14.239 1.00 0.00 N ATOM 0 H ARG A 56 3.008 4.060 -7.865 1.00 0.00 H new ATOM 0 HA ARG A 56 5.587 5.016 -7.297 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.050 4.027 -9.431 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.771 5.188 -9.724 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.411 7.004 -9.931 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.717 5.910 -9.518 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.518 4.698 -11.550 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.903 5.303 -11.863 1.00 0.00 H new ATOM 0 HE ARG A 56 7.030 7.352 -11.806 1.00 0.00 H new ATOM 0 HH11 ARG A 56 5.048 5.140 -13.714 1.00 0.00 H new ATOM 0 HH12 ARG A 56 5.308 6.024 -15.222 1.00 0.00 H new ATOM 0 HH21 ARG A 56 7.358 8.484 -13.747 1.00 0.00 H new ATOM 0 HH22 ARG A 56 6.609 7.908 -15.241 1.00 0.00 H new ATOM 802 N GLN A 57 3.274 7.329 -7.717 1.00 0.00 N ATOM 803 CA GLN A 57 2.980 8.744 -7.518 1.00 0.00 C ATOM 804 C GLN A 57 3.450 9.210 -6.144 1.00 0.00 C ATOM 805 O GLN A 57 4.118 10.237 -6.020 1.00 0.00 O ATOM 806 CB GLN A 57 1.481 9.002 -7.673 1.00 0.00 C ATOM 807 CG GLN A 57 1.032 9.138 -9.119 1.00 0.00 C ATOM 808 CD GLN A 57 -0.477 9.183 -9.260 1.00 0.00 C ATOM 809 OE1 GLN A 57 -1.198 8.462 -8.570 1.00 0.00 O ATOM 810 NE2 GLN A 57 -0.962 10.033 -10.157 1.00 0.00 N ATOM 0 H GLN A 57 2.472 6.767 -8.002 1.00 0.00 H new ATOM 0 HA GLN A 57 3.519 9.311 -8.277 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.930 8.186 -7.206 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.220 9.912 -7.133 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.460 10.046 -9.544 1.00 0.00 H new ATOM 0 HG3 GLN A 57 1.422 8.300 -9.697 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -0.327 10.611 -10.707 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -1.970 10.108 -10.296 1.00 0.00 H new ATOM 819 N CYS A 58 3.096 8.449 -5.114 1.00 0.00 N ATOM 820 CA CYS A 58 3.480 8.784 -3.748 1.00 0.00 C ATOM 821 C CYS A 58 4.970 8.538 -3.526 1.00 0.00 C ATOM 822 O CYS A 58 5.698 9.427 -3.083 1.00 0.00 O ATOM 823 CB CYS A 58 2.663 7.961 -2.750 1.00 0.00 C ATOM 824 SG CYS A 58 0.880 8.333 -2.764 1.00 0.00 S ATOM 0 H CYS A 58 2.544 7.596 -5.199 1.00 0.00 H new ATOM 0 HA CYS A 58 3.276 9.843 -3.589 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.804 6.902 -2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.052 8.136 -1.747 1.00 0.00 H new ATOM 0 HG CYS A 58 0.215 7.282 -2.385 1.00 0.00 H new ATOM 829 N VAL A 59 5.417 7.326 -3.838 1.00 0.00 N ATOM 830 CA VAL A 59 6.820 6.963 -3.675 1.00 0.00 C ATOM 831 C VAL A 59 7.732 7.962 -4.378 1.00 0.00 C ATOM 832 O VAL A 59 8.554 8.623 -3.743 1.00 0.00 O ATOM 833 CB VAL A 59 7.103 5.552 -4.224 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.577 5.208 -4.080 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.235 4.522 -3.516 1.00 0.00 C ATOM 0 H VAL A 59 4.828 6.579 -4.205 1.00 0.00 H new ATOM 0 HA VAL A 59 7.027 6.977 -2.605 1.00 0.00 H new ATOM 0 HB VAL A 59 6.854 5.537 -5.285 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.757 4.208 -4.473 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.175 5.930 -4.636 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.857 5.240 -3.027 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.447 3.531 -3.916 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.451 4.536 -2.448 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.184 4.760 -3.677 1.00 0.00 H new