USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 464 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 5 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 61 HIS : no HE2:sc= -4.33! C(o=-4.3!,f=-16!) USER MOD Set 2.1: A 41 THR OG1 : rot 180:sc= 0.0801 USER MOD Set 2.2: A 46 THR OG1 : rot -74:sc= 0.0791 USER MOD Set 3.1: A 12 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 16 HIS : no HE2:sc= -4.06! C(o=-4.1!,f=-4.8!) USER MOD Single : A 6 LYS NZ :NH3+ -159:sc= -0.0751 (180deg=-0.561) USER MOD Single : A 8 GLN : amide:sc= -0.206 K(o=-0.21,f=-1) USER MOD Single : A 10 GLN : amide:sc= -0.0139 X(o=-0.014,f=0) USER MOD Single : A 15 GLN : amide:sc=-0.00478 K(o=-0.0048,f=-1.6!) USER MOD Single : A 17 ASN : amide:sc= -0.0315 K(o=-0.032,f=-1.1!) USER MOD Single : A 23 TYR OH : rot 150:sc= -1.23 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 38 CYS SG : rot 36:sc= -0.235 USER MOD Single : A 39 ASN : amide:sc= -0.0586 K(o=-0.059,f=-2.2!) USER MOD Single : A 43 CYS SG : rot 71:sc= -0.141 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 49 SER OG : rot 128:sc= 0.831 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -169:sc= -1.96 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot 159:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 4 7.512 -0.754 0.621 1.00 0.00 N ATOM 50 CA VAL A 4 6.412 -1.341 1.372 1.00 0.00 C ATOM 51 C VAL A 4 5.873 -0.361 2.406 1.00 0.00 C ATOM 52 O VAL A 4 4.780 -0.548 2.940 1.00 0.00 O ATOM 53 CB VAL A 4 6.893 -2.606 2.076 1.00 0.00 C ATOM 54 CG1 VAL A 4 7.146 -3.705 1.041 1.00 0.00 C ATOM 55 CG2 VAL A 4 8.190 -2.308 2.841 1.00 0.00 C ATOM 0 HA VAL A 4 5.611 -1.584 0.674 1.00 0.00 H new ATOM 0 HB VAL A 4 6.130 -2.941 2.778 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.490 -4.608 1.546 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.222 -3.919 0.504 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.907 -3.372 0.335 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.532 -3.213 3.343 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.955 -1.969 2.142 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.005 -1.530 3.581 1.00 0.00 H new ATOM 65 N TYR A 5 6.652 0.673 2.697 1.00 0.00 N ATOM 66 CA TYR A 5 6.251 1.669 3.684 1.00 0.00 C ATOM 67 C TYR A 5 4.964 2.367 3.255 1.00 0.00 C ATOM 68 O TYR A 5 4.071 2.597 4.070 1.00 0.00 O ATOM 69 CB TYR A 5 7.360 2.711 3.850 1.00 0.00 C ATOM 70 CG TYR A 5 8.705 2.025 3.868 1.00 0.00 C ATOM 71 CD1 TYR A 5 9.325 1.655 2.668 1.00 0.00 C ATOM 72 CD2 TYR A 5 9.329 1.762 5.085 1.00 0.00 C ATOM 73 CE1 TYR A 5 10.571 1.018 2.694 1.00 0.00 C ATOM 74 CE2 TYR A 5 10.574 1.128 5.113 1.00 0.00 C ATOM 75 CZ TYR A 5 11.197 0.756 3.918 1.00 0.00 C ATOM 76 OH TYR A 5 12.427 0.129 3.945 1.00 0.00 O ATOM 0 H TYR A 5 7.561 0.844 2.266 1.00 0.00 H new ATOM 0 HA TYR A 5 6.077 1.161 4.632 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.320 3.432 3.034 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.213 3.268 4.775 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.842 1.861 1.724 1.00 0.00 H new ATOM 0 HD2 TYR A 5 8.850 2.049 6.009 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.049 0.729 1.770 1.00 0.00 H new ATOM 0 HE2 TYR A 5 11.055 0.925 6.058 1.00 0.00 H new ATOM 0 HH TYR A 5 12.720 0.024 4.874 1.00 0.00 H new ATOM 86 N LYS A 6 4.876 2.706 1.974 1.00 0.00 N ATOM 87 CA LYS A 6 3.695 3.384 1.454 1.00 0.00 C ATOM 88 C LYS A 6 2.452 2.530 1.676 1.00 0.00 C ATOM 89 O LYS A 6 1.400 3.038 2.067 1.00 0.00 O ATOM 90 CB LYS A 6 3.869 3.657 -0.040 1.00 0.00 C ATOM 91 CG LYS A 6 2.678 4.468 -0.555 1.00 0.00 C ATOM 92 CD LYS A 6 2.899 4.823 -2.027 1.00 0.00 C ATOM 93 CE LYS A 6 1.721 5.659 -2.532 1.00 0.00 C ATOM 94 NZ LYS A 6 0.468 4.856 -2.439 1.00 0.00 N1+ ATOM 0 H LYS A 6 5.602 2.524 1.281 1.00 0.00 H new ATOM 0 HA LYS A 6 3.574 4.329 1.984 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.796 4.203 -0.215 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.945 2.716 -0.586 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.758 3.894 -0.443 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.561 5.377 0.035 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.829 5.379 -2.142 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.995 3.914 -2.621 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.627 6.570 -1.941 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.894 5.965 -3.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.246 5.251 -3.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.667 3.871 -2.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.109 4.885 -1.464 1.00 0.00 H new ATOM 108 N GLY A 7 2.580 1.235 1.425 1.00 0.00 N ATOM 109 CA GLY A 7 1.461 0.320 1.602 1.00 0.00 C ATOM 110 C GLY A 7 1.259 -0.028 3.075 1.00 0.00 C ATOM 111 O GLY A 7 0.160 -0.399 3.486 1.00 0.00 O ATOM 0 H GLY A 7 3.442 0.796 1.100 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.552 0.772 1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.640 -0.591 1.032 1.00 0.00 H new ATOM 115 N GLN A 8 2.320 0.090 3.866 1.00 0.00 N ATOM 116 CA GLN A 8 2.234 -0.220 5.289 1.00 0.00 C ATOM 117 C GLN A 8 1.546 0.906 6.051 1.00 0.00 C ATOM 118 O GLN A 8 0.642 0.669 6.854 1.00 0.00 O ATOM 119 CB GLN A 8 3.643 -0.437 5.856 1.00 0.00 C ATOM 120 CG GLN A 8 3.560 -0.924 7.307 1.00 0.00 C ATOM 121 CD GLN A 8 2.914 -2.304 7.356 1.00 0.00 C ATOM 122 OE1 GLN A 8 3.163 -3.136 6.483 1.00 0.00 O ATOM 123 NE2 GLN A 8 2.096 -2.598 8.328 1.00 0.00 N ATOM 0 H GLN A 8 3.241 0.395 3.551 1.00 0.00 H new ATOM 0 HA GLN A 8 1.644 -1.129 5.408 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.179 -1.167 5.250 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.209 0.493 5.809 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.558 -0.965 7.744 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.980 -0.220 7.903 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.892 -1.907 9.050 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.660 -3.519 8.367 1.00 0.00 H new ATOM 132 N LEU A 9 1.991 2.129 5.801 1.00 0.00 N ATOM 133 CA LEU A 9 1.429 3.291 6.476 1.00 0.00 C ATOM 134 C LEU A 9 -0.027 3.443 6.119 1.00 0.00 C ATOM 135 O LEU A 9 -0.857 3.759 6.968 1.00 0.00 O ATOM 136 CB LEU A 9 2.204 4.558 6.094 1.00 0.00 C ATOM 137 CG LEU A 9 1.737 5.747 6.955 1.00 0.00 C ATOM 138 CD1 LEU A 9 2.094 5.517 8.441 1.00 0.00 C ATOM 139 CD2 LEU A 9 2.411 7.032 6.446 1.00 0.00 C ATOM 0 H LEU A 9 2.737 2.343 5.138 1.00 0.00 H new ATOM 0 HA LEU A 9 1.514 3.144 7.553 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.273 4.396 6.234 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.051 4.782 5.038 1.00 0.00 H new ATOM 0 HG LEU A 9 0.654 5.842 6.875 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.756 6.368 9.032 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.604 4.610 8.797 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.174 5.410 8.543 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.085 7.878 7.051 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.494 6.929 6.520 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.133 7.201 5.406 1.00 0.00 H new ATOM 151 N GLN A 10 -0.335 3.232 4.860 1.00 0.00 N ATOM 152 CA GLN A 10 -1.702 3.373 4.426 1.00 0.00 C ATOM 153 C GLN A 10 -2.599 2.370 5.143 1.00 0.00 C ATOM 154 O GLN A 10 -3.709 2.704 5.562 1.00 0.00 O ATOM 155 CB GLN A 10 -1.793 3.170 2.915 1.00 0.00 C ATOM 156 CG GLN A 10 -3.233 3.377 2.439 1.00 0.00 C ATOM 157 CD GLN A 10 -3.287 3.317 0.914 1.00 0.00 C ATOM 158 OE1 GLN A 10 -3.979 2.470 0.349 1.00 0.00 O ATOM 159 NE2 GLN A 10 -2.589 4.166 0.211 1.00 0.00 N ATOM 0 H GLN A 10 0.329 2.967 4.132 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.042 4.379 4.673 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.130 3.870 2.406 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.457 2.166 2.655 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.880 2.611 2.865 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.606 4.340 2.788 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.016 4.867 0.680 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.616 4.128 -0.808 1.00 0.00 H new ATOM 168 N ALA A 11 -2.110 1.146 5.283 1.00 0.00 N ATOM 169 CA ALA A 11 -2.870 0.102 5.953 1.00 0.00 C ATOM 170 C ALA A 11 -3.018 0.414 7.437 1.00 0.00 C ATOM 171 O ALA A 11 -4.050 0.123 8.041 1.00 0.00 O ATOM 172 CB ALA A 11 -2.173 -1.247 5.777 1.00 0.00 C ATOM 0 H ALA A 11 -1.194 0.853 4.943 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.862 0.057 5.504 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.749 -2.023 6.282 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.099 -1.483 4.715 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.173 -1.199 6.208 1.00 0.00 H new ATOM 178 N TYR A 12 -1.973 0.994 8.022 1.00 0.00 N ATOM 179 CA TYR A 12 -1.994 1.327 9.443 1.00 0.00 C ATOM 180 C TYR A 12 -3.112 2.322 9.745 1.00 0.00 C ATOM 181 O TYR A 12 -3.918 2.105 10.649 1.00 0.00 O ATOM 182 CB TYR A 12 -0.652 1.939 9.852 1.00 0.00 C ATOM 183 CG TYR A 12 -0.712 2.362 11.300 1.00 0.00 C ATOM 184 CD1 TYR A 12 -0.420 1.437 12.308 1.00 0.00 C ATOM 185 CD2 TYR A 12 -1.064 3.675 11.634 1.00 0.00 C ATOM 186 CE1 TYR A 12 -0.478 1.824 13.652 1.00 0.00 C ATOM 187 CE2 TYR A 12 -1.122 4.062 12.979 1.00 0.00 C ATOM 188 CZ TYR A 12 -0.829 3.136 13.987 1.00 0.00 C ATOM 189 OH TYR A 12 -0.888 3.518 15.311 1.00 0.00 O ATOM 0 H TYR A 12 -1.109 1.241 7.539 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.171 0.412 10.008 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.149 1.215 9.707 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.424 2.798 9.220 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.150 0.424 12.049 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.291 4.389 10.856 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.252 1.110 14.430 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.393 5.075 13.238 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.146 4.462 15.368 1.00 0.00 H new ATOM 199 N ALA A 13 -3.154 3.412 8.984 1.00 0.00 N ATOM 200 CA ALA A 13 -4.177 4.429 9.183 1.00 0.00 C ATOM 201 C ALA A 13 -5.564 3.810 9.070 1.00 0.00 C ATOM 202 O ALA A 13 -6.427 4.023 9.923 1.00 0.00 O ATOM 203 CB ALA A 13 -4.020 5.535 8.126 1.00 0.00 C ATOM 0 H ALA A 13 -2.496 3.611 8.230 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.059 4.857 10.179 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.787 6.295 8.277 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.034 5.991 8.220 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.127 5.105 7.130 1.00 0.00 H new ATOM 209 N LEU A 14 -5.769 3.044 8.007 1.00 0.00 N ATOM 210 CA LEU A 14 -7.056 2.405 7.785 1.00 0.00 C ATOM 211 C LEU A 14 -7.366 1.426 8.911 1.00 0.00 C ATOM 212 O LEU A 14 -8.491 1.370 9.406 1.00 0.00 O ATOM 213 CB LEU A 14 -7.043 1.654 6.449 1.00 0.00 C ATOM 214 CG LEU A 14 -8.416 1.009 6.178 1.00 0.00 C ATOM 215 CD1 LEU A 14 -9.484 2.094 5.951 1.00 0.00 C ATOM 216 CD2 LEU A 14 -8.311 0.112 4.941 1.00 0.00 C ATOM 0 H LEU A 14 -5.067 2.852 7.292 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.825 3.177 7.763 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.792 2.341 5.641 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.270 0.885 6.465 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.711 0.413 7.042 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.448 1.622 5.761 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.557 2.724 6.838 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.204 2.706 5.093 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.279 -0.348 4.742 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.011 0.711 4.081 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.568 -0.666 5.118 1.00 0.00 H new ATOM 228 N GLN A 15 -6.366 0.646 9.297 1.00 0.00 N ATOM 229 CA GLN A 15 -6.551 -0.342 10.350 1.00 0.00 C ATOM 230 C GLN A 15 -6.876 0.339 11.674 1.00 0.00 C ATOM 231 O GLN A 15 -7.720 -0.133 12.437 1.00 0.00 O ATOM 232 CB GLN A 15 -5.283 -1.180 10.504 1.00 0.00 C ATOM 233 CG GLN A 15 -5.501 -2.244 11.583 1.00 0.00 C ATOM 234 CD GLN A 15 -4.303 -3.185 11.638 1.00 0.00 C ATOM 235 OE1 GLN A 15 -3.512 -3.242 10.696 1.00 0.00 O ATOM 236 NE2 GLN A 15 -4.121 -3.929 12.693 1.00 0.00 N ATOM 0 H GLN A 15 -5.427 0.677 8.901 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.384 -0.988 10.074 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.031 -1.655 9.556 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.442 -0.541 10.774 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.643 -1.767 12.552 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.408 -2.809 11.370 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.778 -3.879 13.472 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.322 -4.561 12.740 1.00 0.00 H new ATOM 245 N HIS A 16 -6.195 1.450 11.940 1.00 0.00 N ATOM 246 CA HIS A 16 -6.405 2.202 13.177 1.00 0.00 C ATOM 247 C HIS A 16 -7.484 3.261 12.985 1.00 0.00 C ATOM 248 O HIS A 16 -7.875 3.937 13.935 1.00 0.00 O ATOM 249 CB HIS A 16 -5.093 2.866 13.608 1.00 0.00 C ATOM 250 CG HIS A 16 -4.146 1.814 14.122 1.00 0.00 C ATOM 251 ND1 HIS A 16 -3.516 0.911 13.279 1.00 0.00 N ATOM 252 CD2 HIS A 16 -3.712 1.509 15.389 1.00 0.00 C ATOM 253 CE1 HIS A 16 -2.747 0.112 14.044 1.00 0.00 C ATOM 254 NE2 HIS A 16 -2.830 0.436 15.337 1.00 0.00 N ATOM 0 H HIS A 16 -5.493 1.851 11.317 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.733 1.511 13.954 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.646 3.394 12.766 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.285 3.608 14.383 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -3.616 0.861 12.265 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.011 2.025 16.289 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.138 -0.692 13.659 1.00 0.00 H new ATOM 262 N ASN A 17 -7.965 3.397 11.751 1.00 0.00 N ATOM 263 CA ASN A 17 -9.009 4.374 11.452 1.00 0.00 C ATOM 264 C ASN A 17 -8.508 5.794 11.714 1.00 0.00 C ATOM 265 O ASN A 17 -8.985 6.473 12.621 1.00 0.00 O ATOM 266 CB ASN A 17 -10.246 4.101 12.310 1.00 0.00 C ATOM 267 CG ASN A 17 -11.451 4.836 11.732 1.00 0.00 C ATOM 268 OD1 ASN A 17 -11.608 4.910 10.514 1.00 0.00 O ATOM 269 ND2 ASN A 17 -12.312 5.391 12.541 1.00 0.00 N ATOM 0 H ASN A 17 -7.652 2.849 10.950 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.272 4.282 10.398 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.445 3.030 12.346 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -10.068 4.427 13.335 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -13.119 5.888 12.164 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -12.178 5.327 13.550 1.00 0.00 H new ATOM 276 N LEU A 18 -7.536 6.233 10.913 1.00 0.00 N ATOM 277 CA LEU A 18 -6.964 7.573 11.063 1.00 0.00 C ATOM 278 C LEU A 18 -6.993 8.317 9.732 1.00 0.00 C ATOM 279 O LEU A 18 -6.882 7.710 8.665 1.00 0.00 O ATOM 280 CB LEU A 18 -5.521 7.458 11.558 1.00 0.00 C ATOM 281 CG LEU A 18 -5.493 6.715 12.902 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.046 6.366 13.256 1.00 0.00 C ATOM 283 CD2 LEU A 18 -6.094 7.588 14.019 1.00 0.00 C ATOM 0 H LEU A 18 -7.129 5.683 10.156 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.557 8.131 11.787 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.916 6.925 10.824 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.085 8.450 11.671 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.087 5.806 12.812 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.022 5.838 14.210 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.625 5.729 12.478 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.459 7.281 13.333 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.065 7.043 14.962 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.516 8.507 14.113 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.127 7.833 13.773 1.00 0.00 H new ATOM 295 N GLU A 19 -7.142 9.638 9.807 1.00 0.00 N ATOM 296 CA GLU A 19 -7.188 10.465 8.612 1.00 0.00 C ATOM 297 C GLU A 19 -6.079 10.061 7.661 1.00 0.00 C ATOM 298 O GLU A 19 -4.949 9.812 8.076 1.00 0.00 O ATOM 299 CB GLU A 19 -7.037 11.939 8.989 1.00 0.00 C ATOM 300 CG GLU A 19 -8.225 12.374 9.854 1.00 0.00 C ATOM 301 CD GLU A 19 -9.518 12.303 9.046 1.00 0.00 C ATOM 302 OE1 GLU A 19 -9.433 12.287 7.829 1.00 0.00 O ATOM 303 OE2 GLU A 19 -10.572 12.261 9.658 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.232 10.154 10.682 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.150 10.321 8.120 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.104 12.092 9.532 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.986 12.551 8.089 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.300 11.732 10.731 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.069 13.390 10.215 1.00 0.00 H new ATOM 310 N LEU A 20 -6.418 9.982 6.389 1.00 0.00 N ATOM 311 CA LEU A 20 -5.451 9.581 5.381 1.00 0.00 C ATOM 312 C LEU A 20 -4.131 10.343 5.552 1.00 0.00 C ATOM 313 O LEU A 20 -4.137 11.522 5.912 1.00 0.00 O ATOM 314 CB LEU A 20 -6.013 9.833 3.981 1.00 0.00 C ATOM 315 CG LEU A 20 -7.458 9.324 3.899 1.00 0.00 C ATOM 316 CD1 LEU A 20 -7.950 9.421 2.452 1.00 0.00 C ATOM 317 CD2 LEU A 20 -7.523 7.864 4.367 1.00 0.00 C ATOM 0 H LEU A 20 -7.350 10.188 6.029 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.255 8.516 5.506 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.980 10.898 3.753 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.398 9.328 3.236 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.092 9.934 4.542 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.977 9.060 2.392 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.911 10.460 2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.313 8.813 1.810 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.551 7.508 4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.888 7.249 3.729 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.176 7.797 5.398 1.00 0.00 H new ATOM 329 N PRO A 21 -3.006 9.702 5.300 1.00 0.00 N ATOM 330 CA PRO A 21 -1.667 10.351 5.430 1.00 0.00 C ATOM 331 C PRO A 21 -1.405 11.352 4.308 1.00 0.00 C ATOM 332 O PRO A 21 -1.979 11.251 3.223 1.00 0.00 O ATOM 333 CB PRO A 21 -0.686 9.169 5.353 1.00 0.00 C ATOM 334 CG PRO A 21 -1.393 8.140 4.532 1.00 0.00 C ATOM 335 CD PRO A 21 -2.883 8.296 4.857 1.00 0.00 C ATOM 0 HA PRO A 21 -1.575 10.928 6.350 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.255 9.466 4.891 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.447 8.788 6.346 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.207 8.293 3.469 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.043 7.137 4.776 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.505 8.096 3.985 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.196 7.603 5.637 1.00 0.00 H new ATOM 343 N VAL A 22 -0.522 12.310 4.581 1.00 0.00 N ATOM 344 CA VAL A 22 -0.162 13.325 3.591 1.00 0.00 C ATOM 345 C VAL A 22 1.359 13.430 3.462 1.00 0.00 C ATOM 346 O VAL A 22 2.073 13.548 4.453 1.00 0.00 O ATOM 347 CB VAL A 22 -0.741 14.689 4.000 1.00 0.00 C ATOM 348 CG1 VAL A 22 -0.206 15.789 3.076 1.00 0.00 C ATOM 349 CG2 VAL A 22 -2.269 14.653 3.915 1.00 0.00 C ATOM 0 H VAL A 22 -0.043 12.406 5.477 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.579 13.031 2.628 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.439 14.903 5.025 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.623 16.750 3.375 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.881 15.827 3.147 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.495 15.573 2.048 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.673 15.623 4.206 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.571 14.426 2.893 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.653 13.884 4.586 1.00 0.00 H new ATOM 359 N TYR A 23 1.831 13.388 2.219 1.00 0.00 N ATOM 360 CA TYR A 23 3.252 13.485 1.920 1.00 0.00 C ATOM 361 C TYR A 23 3.575 14.846 1.327 1.00 0.00 C ATOM 362 O TYR A 23 2.742 15.466 0.665 1.00 0.00 O ATOM 363 CB TYR A 23 3.650 12.398 0.945 1.00 0.00 C ATOM 364 CG TYR A 23 3.545 11.061 1.636 1.00 0.00 C ATOM 365 CD1 TYR A 23 2.293 10.531 1.959 1.00 0.00 C ATOM 366 CD2 TYR A 23 4.704 10.357 1.955 1.00 0.00 C ATOM 367 CE1 TYR A 23 2.205 9.292 2.600 1.00 0.00 C ATOM 368 CE2 TYR A 23 4.623 9.118 2.593 1.00 0.00 C ATOM 369 CZ TYR A 23 3.371 8.581 2.917 1.00 0.00 C ATOM 370 OH TYR A 23 3.285 7.354 3.549 1.00 0.00 O ATOM 0 H TYR A 23 1.239 13.286 1.395 1.00 0.00 H new ATOM 0 HA TYR A 23 3.812 13.361 2.847 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.002 12.422 0.069 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.668 12.562 0.593 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.395 11.078 1.714 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.670 10.772 1.707 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.238 8.882 2.851 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.524 8.575 2.836 1.00 0.00 H new ATOM 0 HH TYR A 23 4.046 6.796 3.285 1.00 0.00 H new ATOM 380 N ALA A 24 4.813 15.280 1.535 1.00 0.00 N ATOM 381 CA ALA A 24 5.294 16.559 0.993 1.00 0.00 C ATOM 382 C ALA A 24 6.375 16.293 -0.047 1.00 0.00 C ATOM 383 O ALA A 24 7.140 15.342 0.083 1.00 0.00 O ATOM 384 CB ALA A 24 5.863 17.440 2.120 1.00 0.00 C ATOM 0 H ALA A 24 5.509 14.767 2.076 1.00 0.00 H new ATOM 0 HA ALA A 24 4.459 17.084 0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.215 18.383 1.702 1.00 0.00 H new ATOM 0 HB2 ALA A 24 5.084 17.638 2.856 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.694 16.924 2.601 1.00 0.00 H new ATOM 390 N ASN A 25 6.430 17.131 -1.083 1.00 0.00 N ATOM 391 CA ASN A 25 7.422 16.969 -2.149 1.00 0.00 C ATOM 392 C ASN A 25 8.239 18.247 -2.341 1.00 0.00 C ATOM 393 O ASN A 25 7.689 19.306 -2.646 1.00 0.00 O ATOM 394 CB ASN A 25 6.706 16.653 -3.463 1.00 0.00 C ATOM 395 CG ASN A 25 5.927 15.346 -3.344 1.00 0.00 C ATOM 396 OD1 ASN A 25 6.485 14.325 -2.947 1.00 0.00 O ATOM 397 ND2 ASN A 25 4.663 15.318 -3.671 1.00 0.00 N ATOM 0 H ASN A 25 5.803 17.926 -1.207 1.00 0.00 H new ATOM 0 HA ASN A 25 8.092 16.157 -1.867 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.027 17.466 -3.719 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.433 16.578 -4.272 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.136 14.448 -3.597 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.202 16.167 -4.000 1.00 0.00 H new ATOM 404 N GLU A 26 9.559 18.134 -2.199 1.00 0.00 N ATOM 405 CA GLU A 26 10.456 19.260 -2.397 1.00 0.00 C ATOM 406 C GLU A 26 11.608 18.822 -3.307 1.00 0.00 C ATOM 407 O GLU A 26 12.258 17.808 -3.058 1.00 0.00 O ATOM 408 CB GLU A 26 10.966 19.757 -1.031 1.00 0.00 C ATOM 409 CG GLU A 26 12.328 20.419 -1.194 1.00 0.00 C ATOM 410 CD GLU A 26 12.677 21.245 0.036 1.00 0.00 C ATOM 411 OE1 GLU A 26 12.055 21.040 1.064 1.00 0.00 O ATOM 412 OE2 GLU A 26 13.564 22.079 -0.068 1.00 0.00 O1- ATOM 0 H GLU A 26 10.029 17.265 -1.946 1.00 0.00 H new ATOM 0 HA GLU A 26 9.934 20.087 -2.878 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.256 20.466 -0.604 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.039 18.922 -0.335 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.091 19.657 -1.355 1.00 0.00 H new ATOM 0 HG3 GLU A 26 12.324 21.057 -2.077 1.00 0.00 H new ATOM 419 N ARG A 27 11.865 19.604 -4.352 1.00 0.00 N ATOM 420 CA ARG A 27 12.945 19.299 -5.286 1.00 0.00 C ATOM 421 C ARG A 27 13.797 20.533 -5.507 1.00 0.00 C ATOM 422 O ARG A 27 13.310 21.552 -5.998 1.00 0.00 O ATOM 423 CB ARG A 27 12.364 18.853 -6.626 1.00 0.00 C ATOM 424 CG ARG A 27 13.498 18.431 -7.565 1.00 0.00 C ATOM 425 CD ARG A 27 12.920 18.069 -8.929 1.00 0.00 C ATOM 426 NE ARG A 27 13.955 17.469 -9.760 1.00 0.00 N ATOM 427 CZ ARG A 27 14.902 18.212 -10.325 1.00 0.00 C ATOM 428 NH1 ARG A 27 14.919 19.504 -10.136 1.00 0.00 N ATOM 429 NH2 ARG A 27 15.818 17.650 -11.064 1.00 0.00 N1+ ATOM 0 H ARG A 27 11.342 20.451 -4.573 1.00 0.00 H new ATOM 0 HA ARG A 27 13.555 18.499 -4.866 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.675 18.022 -6.476 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.791 19.665 -7.074 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.220 19.241 -7.667 1.00 0.00 H new ATOM 0 HG3 ARG A 27 14.033 17.578 -7.147 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.089 17.374 -8.809 1.00 0.00 H new ATOM 0 HD3 ARG A 27 12.523 18.961 -9.414 1.00 0.00 H new ATOM 0 HE ARG A 27 13.953 16.460 -9.911 1.00 0.00 H new ATOM 0 HH11 ARG A 27 14.206 19.944 -9.555 1.00 0.00 H new ATOM 0 HH12 ARG A 27 15.646 20.073 -10.570 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.808 16.640 -11.209 1.00 0.00 H new ATOM 0 HH22 ARG A 27 16.544 18.220 -11.497 1.00 0.00 H new ATOM 534 N ARG A 35 18.279 17.061 -5.248 1.00 0.00 N ATOM 535 CA ARG A 35 17.940 16.595 -3.904 1.00 0.00 C ATOM 536 C ARG A 35 16.433 16.528 -3.751 1.00 0.00 C ATOM 537 O ARG A 35 15.737 17.497 -4.044 1.00 0.00 O ATOM 538 CB ARG A 35 18.522 17.543 -2.860 1.00 0.00 C ATOM 539 CG ARG A 35 20.047 17.532 -2.967 1.00 0.00 C ATOM 540 CD ARG A 35 20.636 18.497 -1.941 1.00 0.00 C ATOM 541 NE ARG A 35 20.315 19.874 -2.299 1.00 0.00 N ATOM 542 CZ ARG A 35 20.689 20.888 -1.527 1.00 0.00 C ATOM 543 NH1 ARG A 35 21.354 20.659 -0.427 1.00 0.00 N ATOM 544 NH2 ARG A 35 20.392 22.113 -1.866 1.00 0.00 N1+ ATOM 0 HA ARG A 35 18.362 15.601 -3.756 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.142 18.553 -3.016 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.213 17.237 -1.861 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.427 16.525 -2.795 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.354 17.821 -3.972 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.242 18.270 -0.950 1.00 0.00 H new ATOM 0 HD3 ARG A 35 21.717 18.370 -1.891 1.00 0.00 H new ATOM 0 HE ARG A 35 19.795 20.061 -3.156 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.586 19.702 -0.161 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.642 21.437 0.166 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.872 22.293 -2.725 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.680 22.891 -1.272 1.00 0.00 H new ATOM 558 N PHE A 36 15.922 15.386 -3.279 1.00 0.00 N ATOM 559 CA PHE A 36 14.480 15.243 -3.091 1.00 0.00 C ATOM 560 C PHE A 36 14.134 15.080 -1.632 1.00 0.00 C ATOM 561 O PHE A 36 14.333 14.019 -1.065 1.00 0.00 O ATOM 562 CB PHE A 36 14.009 13.996 -3.815 1.00 0.00 C ATOM 563 CG PHE A 36 14.371 14.113 -5.256 1.00 0.00 C ATOM 564 CD1 PHE A 36 13.529 14.809 -6.106 1.00 0.00 C ATOM 565 CD2 PHE A 36 15.541 13.529 -5.734 1.00 0.00 C ATOM 566 CE1 PHE A 36 13.844 14.922 -7.459 1.00 0.00 C ATOM 567 CE2 PHE A 36 15.864 13.637 -7.081 1.00 0.00 C ATOM 568 CZ PHE A 36 15.013 14.332 -7.953 1.00 0.00 C ATOM 0 H PHE A 36 16.473 14.566 -3.026 1.00 0.00 H new ATOM 0 HA PHE A 36 13.998 16.140 -3.480 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.471 13.110 -3.380 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.931 13.880 -3.705 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.628 15.264 -5.721 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.195 12.994 -5.061 1.00 0.00 H new ATOM 0 HE1 PHE A 36 13.188 15.463 -8.124 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.770 13.186 -7.457 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.259 14.412 -9.002 1.00 0.00 H new ATOM 578 N ARG A 37 13.618 16.134 -1.020 1.00 0.00 N ATOM 579 CA ARG A 37 13.257 16.072 0.395 1.00 0.00 C ATOM 580 C ARG A 37 11.757 15.868 0.538 1.00 0.00 C ATOM 581 O ARG A 37 10.973 16.780 0.305 1.00 0.00 O ATOM 582 CB ARG A 37 13.660 17.377 1.096 1.00 0.00 C ATOM 583 CG ARG A 37 15.185 17.537 1.081 1.00 0.00 C ATOM 584 CD ARG A 37 15.571 18.889 1.697 1.00 0.00 C ATOM 585 NE ARG A 37 15.270 18.904 3.125 1.00 0.00 N ATOM 586 CZ ARG A 37 15.433 20.007 3.852 1.00 0.00 C ATOM 587 NH1 ARG A 37 15.856 21.105 3.287 1.00 0.00 N ATOM 588 NH2 ARG A 37 15.172 19.991 5.131 1.00 0.00 N1+ ATOM 0 H ARG A 37 13.440 17.032 -1.469 1.00 0.00 H new ATOM 0 HA ARG A 37 13.783 15.236 0.855 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.193 18.226 0.597 1.00 0.00 H new ATOM 0 HB3 ARG A 37 13.298 17.373 2.124 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.651 16.726 1.640 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.557 17.473 0.058 1.00 0.00 H new ATOM 0 HD2 ARG A 37 16.633 19.076 1.541 1.00 0.00 H new ATOM 0 HD3 ARG A 37 15.029 19.691 1.197 1.00 0.00 H new ATOM 0 HE ARG A 37 14.929 18.054 3.574 1.00 0.00 H new ATOM 0 HH11 ARG A 37 16.062 21.118 2.288 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.981 21.950 3.844 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.843 19.133 5.574 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.297 20.837 5.688 1.00 0.00 H new ATOM 602 N CYS A 38 11.359 14.657 0.908 1.00 0.00 N ATOM 603 CA CYS A 38 9.941 14.341 1.068 1.00 0.00 C ATOM 604 C CYS A 38 9.610 14.128 2.531 1.00 0.00 C ATOM 605 O CYS A 38 10.223 13.300 3.205 1.00 0.00 O ATOM 606 CB CYS A 38 9.591 13.083 0.284 1.00 0.00 C ATOM 607 SG CYS A 38 7.817 12.760 0.417 1.00 0.00 S ATOM 0 H CYS A 38 11.992 13.881 1.102 1.00 0.00 H new ATOM 0 HA CYS A 38 9.358 15.179 0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 38 9.871 13.205 -0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 38 10.155 12.234 0.669 1.00 0.00 H new ATOM 0 HG CYS A 38 7.170 13.887 0.420 1.00 0.00 H new ATOM 613 N ASN A 39 8.624 14.874 3.016 1.00 0.00 N ATOM 614 CA ASN A 39 8.195 14.759 4.413 1.00 0.00 C ATOM 615 C ASN A 39 6.841 14.075 4.490 1.00 0.00 C ATOM 616 O ASN A 39 6.071 14.096 3.531 1.00 0.00 O ATOM 617 CB ASN A 39 8.105 16.137 5.065 1.00 0.00 C ATOM 618 CG ASN A 39 9.498 16.727 5.225 1.00 0.00 C ATOM 619 OD1 ASN A 39 10.489 15.995 5.199 1.00 0.00 O ATOM 620 ND2 ASN A 39 9.637 18.012 5.390 1.00 0.00 N ATOM 0 H ASN A 39 8.106 15.562 2.470 1.00 0.00 H new ATOM 0 HA ASN A 39 8.934 14.163 4.947 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.489 16.798 4.455 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.620 16.057 6.038 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.568 18.415 5.498 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.815 18.615 5.411 1.00 0.00 H new ATOM 627 N VAL A 40 6.555 13.460 5.636 1.00 0.00 N ATOM 628 CA VAL A 40 5.281 12.763 5.827 1.00 0.00 C ATOM 629 C VAL A 40 4.551 13.319 7.038 1.00 0.00 C ATOM 630 O VAL A 40 5.048 13.262 8.159 1.00 0.00 O ATOM 631 CB VAL A 40 5.528 11.263 6.026 1.00 0.00 C ATOM 632 CG1 VAL A 40 6.539 11.040 7.156 1.00 0.00 C ATOM 633 CG2 VAL A 40 4.213 10.558 6.379 1.00 0.00 C ATOM 0 H VAL A 40 7.181 13.429 6.441 1.00 0.00 H new ATOM 0 HA VAL A 40 4.667 12.915 4.939 1.00 0.00 H new ATOM 0 HB VAL A 40 5.925 10.850 5.099 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.707 9.971 7.288 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.481 11.526 6.903 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.149 11.464 8.082 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.397 9.493 6.519 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.809 10.980 7.299 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.496 10.699 5.570 1.00 0.00 H new ATOM 643 N THR A 41 3.354 13.841 6.799 1.00 0.00 N ATOM 644 CA THR A 41 2.537 14.393 7.882 1.00 0.00 C ATOM 645 C THR A 41 1.509 13.368 8.341 1.00 0.00 C ATOM 646 O THR A 41 0.664 12.933 7.559 1.00 0.00 O ATOM 647 CB THR A 41 1.816 15.656 7.411 1.00 0.00 C ATOM 648 OG1 THR A 41 2.777 16.638 7.052 1.00 0.00 O ATOM 649 CG2 THR A 41 0.931 16.194 8.541 1.00 0.00 C ATOM 0 H THR A 41 2.927 13.895 5.874 1.00 0.00 H new ATOM 0 HA THR A 41 3.194 14.643 8.715 1.00 0.00 H new ATOM 0 HB THR A 41 1.194 15.420 6.548 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.318 17.449 6.748 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.418 17.094 8.204 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.195 15.439 8.818 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.550 16.432 9.406 1.00 0.00 H new ATOM 657 N PHE A 42 1.585 12.980 9.615 1.00 0.00 N ATOM 658 CA PHE A 42 0.654 11.995 10.169 1.00 0.00 C ATOM 659 C PHE A 42 0.242 12.392 11.587 1.00 0.00 C ATOM 660 O PHE A 42 1.067 12.845 12.379 1.00 0.00 O ATOM 661 CB PHE A 42 1.328 10.604 10.188 1.00 0.00 C ATOM 662 CG PHE A 42 0.279 9.517 10.096 1.00 0.00 C ATOM 663 CD1 PHE A 42 -0.512 9.449 8.954 1.00 0.00 C ATOM 664 CD2 PHE A 42 0.091 8.595 11.135 1.00 0.00 C ATOM 665 CE1 PHE A 42 -1.496 8.471 8.836 1.00 0.00 C ATOM 666 CE2 PHE A 42 -0.896 7.605 11.015 1.00 0.00 C ATOM 667 CZ PHE A 42 -1.688 7.546 9.867 1.00 0.00 C ATOM 0 H PHE A 42 2.276 13.330 10.279 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.239 11.959 9.545 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.026 10.518 9.355 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.908 10.484 11.103 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.362 10.159 8.154 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.703 8.646 12.023 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.110 8.427 7.949 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.043 6.889 11.810 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.449 6.786 9.775 1.00 0.00 H new ATOM 677 N CYS A 43 -1.037 12.211 11.900 1.00 0.00 N ATOM 678 CA CYS A 43 -1.548 12.545 13.224 1.00 0.00 C ATOM 679 C CYS A 43 -1.011 13.895 13.692 1.00 0.00 C ATOM 680 O CYS A 43 -0.802 14.113 14.885 1.00 0.00 O ATOM 681 CB CYS A 43 -1.149 11.455 14.223 1.00 0.00 C ATOM 682 SG CYS A 43 -1.389 9.829 13.465 1.00 0.00 S ATOM 0 H CYS A 43 -1.736 11.837 11.258 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.635 12.609 13.167 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.107 11.581 14.519 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.750 11.539 15.129 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.492 9.644 12.542 1.00 0.00 H new ATOM 688 N GLY A 44 -0.790 14.799 12.741 1.00 0.00 N ATOM 689 CA GLY A 44 -0.280 16.127 13.066 1.00 0.00 C ATOM 690 C GLY A 44 1.209 16.089 13.394 1.00 0.00 C ATOM 691 O GLY A 44 1.695 16.867 14.215 1.00 0.00 O ATOM 0 H GLY A 44 -0.955 14.638 11.747 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.451 16.799 12.225 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.831 16.532 13.915 1.00 0.00 H new ATOM 695 N GLN A 45 1.935 15.175 12.750 1.00 0.00 N ATOM 696 CA GLN A 45 3.375 15.040 12.979 1.00 0.00 C ATOM 697 C GLN A 45 4.110 14.906 11.651 1.00 0.00 C ATOM 698 O GLN A 45 3.852 13.981 10.878 1.00 0.00 O ATOM 699 CB GLN A 45 3.647 13.810 13.841 1.00 0.00 C ATOM 700 CG GLN A 45 3.045 14.022 15.229 1.00 0.00 C ATOM 701 CD GLN A 45 3.224 12.765 16.070 1.00 0.00 C ATOM 702 OE1 GLN A 45 2.689 11.709 15.732 1.00 0.00 O ATOM 703 NE2 GLN A 45 3.951 12.814 17.152 1.00 0.00 N ATOM 0 H GLN A 45 1.553 14.520 12.069 1.00 0.00 H new ATOM 0 HA GLN A 45 3.734 15.931 13.494 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.215 12.924 13.376 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.720 13.638 13.920 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.527 14.869 15.718 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.986 14.264 15.142 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.393 13.690 17.430 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.077 11.976 17.720 1.00 0.00 H new ATOM 712 N THR A 46 5.030 15.837 11.388 1.00 0.00 N ATOM 713 CA THR A 46 5.798 15.820 10.145 1.00 0.00 C ATOM 714 C THR A 46 7.204 15.287 10.383 1.00 0.00 C ATOM 715 O THR A 46 8.046 15.961 10.977 1.00 0.00 O ATOM 716 CB THR A 46 5.885 17.237 9.573 1.00 0.00 C ATOM 717 OG1 THR A 46 4.577 17.779 9.465 1.00 0.00 O ATOM 718 CG2 THR A 46 6.532 17.190 8.190 1.00 0.00 C ATOM 0 H THR A 46 5.259 16.607 12.016 1.00 0.00 H new ATOM 0 HA THR A 46 5.290 15.164 9.438 1.00 0.00 H new ATOM 0 HB THR A 46 6.487 17.861 10.233 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.110 17.358 8.713 1.00 0.00 H new ATOM 0 HG21 THR A 46 6.594 18.199 7.783 1.00 0.00 H new ATOM 0 HG22 THR A 46 7.534 16.769 8.271 1.00 0.00 H new ATOM 0 HG23 THR A 46 5.930 16.568 7.528 1.00 0.00 H new ATOM 726 N PHE A 47 7.451 14.067 9.909 1.00 0.00 N ATOM 727 CA PHE A 47 8.758 13.436 10.067 1.00 0.00 C ATOM 728 C PHE A 47 9.643 13.754 8.868 1.00 0.00 C ATOM 729 O PHE A 47 9.172 13.783 7.728 1.00 0.00 O ATOM 730 CB PHE A 47 8.603 11.920 10.193 1.00 0.00 C ATOM 731 CG PHE A 47 8.024 11.588 11.546 1.00 0.00 C ATOM 732 CD1 PHE A 47 6.656 11.736 11.758 1.00 0.00 C ATOM 733 CD2 PHE A 47 8.851 11.126 12.577 1.00 0.00 C ATOM 734 CE1 PHE A 47 6.101 11.421 13.004 1.00 0.00 C ATOM 735 CE2 PHE A 47 8.300 10.813 13.825 1.00 0.00 C ATOM 736 CZ PHE A 47 6.924 10.961 14.039 1.00 0.00 C ATOM 0 H PHE A 47 6.765 13.498 9.414 1.00 0.00 H new ATOM 0 HA PHE A 47 9.222 13.827 10.973 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.952 11.543 9.404 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.570 11.433 10.069 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.022 12.094 10.960 1.00 0.00 H new ATOM 0 HD2 PHE A 47 9.912 11.011 12.410 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.039 11.533 13.167 1.00 0.00 H new ATOM 0 HE2 PHE A 47 8.936 10.458 14.622 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.498 10.720 15.002 1.00 0.00 H new ATOM 746 N GLN A 48 10.927 13.990 9.134 1.00 0.00 N ATOM 747 CA GLN A 48 11.884 14.307 8.075 1.00 0.00 C ATOM 748 C GLN A 48 13.237 13.665 8.367 1.00 0.00 C ATOM 749 O GLN A 48 13.698 13.654 9.509 1.00 0.00 O ATOM 750 CB GLN A 48 12.050 15.826 7.963 1.00 0.00 C ATOM 751 CG GLN A 48 12.518 16.393 9.306 1.00 0.00 C ATOM 752 CD GLN A 48 12.603 17.914 9.226 1.00 0.00 C ATOM 753 OE1 GLN A 48 12.071 18.519 8.296 1.00 0.00 O ATOM 754 NE2 GLN A 48 13.247 18.571 10.153 1.00 0.00 N ATOM 0 H GLN A 48 11.328 13.968 10.072 1.00 0.00 H new ATOM 0 HA GLN A 48 11.503 13.912 7.133 1.00 0.00 H new ATOM 0 HB2 GLN A 48 12.773 16.066 7.184 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.105 16.285 7.673 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.826 16.100 10.095 1.00 0.00 H new ATOM 0 HG3 GLN A 48 13.492 15.979 9.566 1.00 0.00 H new ATOM 0 HE21 GLN A 48 13.687 18.067 10.923 1.00 0.00 H new ATOM 0 HE22 GLN A 48 13.310 19.588 10.107 1.00 0.00 H new ATOM 763 N SER A 49 13.866 13.130 7.325 1.00 0.00 N ATOM 764 CA SER A 49 15.167 12.490 7.474 1.00 0.00 C ATOM 765 C SER A 49 16.278 13.536 7.478 1.00 0.00 C ATOM 766 O SER A 49 16.073 14.674 7.056 1.00 0.00 O ATOM 767 CB SER A 49 15.397 11.501 6.329 1.00 0.00 C ATOM 768 OG SER A 49 15.888 12.204 5.195 1.00 0.00 O ATOM 0 H SER A 49 13.498 13.127 6.374 1.00 0.00 H new ATOM 0 HA SER A 49 15.183 11.954 8.423 1.00 0.00 H new ATOM 0 HB2 SER A 49 16.109 10.734 6.633 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.466 10.991 6.081 1.00 0.00 H new ATOM 0 HG SER A 49 16.706 11.772 4.871 1.00 0.00 H new ATOM 774 N SER A 50 17.456 13.141 7.956 1.00 0.00 N ATOM 775 CA SER A 50 18.601 14.050 8.009 1.00 0.00 C ATOM 776 C SER A 50 19.423 13.958 6.728 1.00 0.00 C ATOM 777 O SER A 50 20.333 14.758 6.503 1.00 0.00 O ATOM 778 CB SER A 50 19.485 13.703 9.205 1.00 0.00 C ATOM 779 OG SER A 50 18.746 13.891 10.405 1.00 0.00 O ATOM 0 H SER A 50 17.643 12.203 8.311 1.00 0.00 H new ATOM 0 HA SER A 50 18.226 15.068 8.113 1.00 0.00 H new ATOM 0 HB2 SER A 50 19.826 12.670 9.132 1.00 0.00 H new ATOM 0 HB3 SER A 50 20.374 14.333 9.209 1.00 0.00 H new ATOM 0 HG SER A 50 19.310 13.668 11.175 1.00 0.00 H new ATOM 785 N GLU A 51 19.100 12.970 5.888 1.00 0.00 N ATOM 786 CA GLU A 51 19.812 12.768 4.628 1.00 0.00 C ATOM 787 C GLU A 51 18.853 12.858 3.451 1.00 0.00 C ATOM 788 O GLU A 51 17.703 12.418 3.527 1.00 0.00 O ATOM 789 CB GLU A 51 20.503 11.402 4.622 1.00 0.00 C ATOM 790 CG GLU A 51 21.335 11.255 3.345 1.00 0.00 C ATOM 791 CD GLU A 51 22.105 9.940 3.374 1.00 0.00 C ATOM 792 OE1 GLU A 51 21.804 9.120 4.226 1.00 0.00 O ATOM 793 OE2 GLU A 51 22.986 9.773 2.547 1.00 0.00 O1- ATOM 0 H GLU A 51 18.351 12.300 6.060 1.00 0.00 H new ATOM 0 HA GLU A 51 20.564 13.552 4.533 1.00 0.00 H new ATOM 0 HB2 GLU A 51 21.143 11.303 5.499 1.00 0.00 H new ATOM 0 HB3 GLU A 51 19.760 10.607 4.678 1.00 0.00 H new ATOM 0 HG2 GLU A 51 20.684 11.286 2.471 1.00 0.00 H new ATOM 0 HG3 GLU A 51 22.029 12.091 3.255 1.00 0.00 H new ATOM 800 N PHE A 52 19.344 13.452 2.369 1.00 0.00 N ATOM 801 CA PHE A 52 18.537 13.626 1.161 1.00 0.00 C ATOM 802 C PHE A 52 18.744 12.454 0.229 1.00 0.00 C ATOM 803 O PHE A 52 19.854 11.945 0.073 1.00 0.00 O ATOM 804 CB PHE A 52 18.901 14.931 0.423 1.00 0.00 C ATOM 805 CG PHE A 52 19.609 15.837 1.367 1.00 0.00 C ATOM 806 CD1 PHE A 52 20.918 15.545 1.675 1.00 0.00 C ATOM 807 CD2 PHE A 52 18.972 16.943 1.911 1.00 0.00 C ATOM 808 CE1 PHE A 52 21.634 16.366 2.547 1.00 0.00 C ATOM 809 CE2 PHE A 52 19.670 17.776 2.790 1.00 0.00 C ATOM 810 CZ PHE A 52 21.008 17.490 3.109 1.00 0.00 C ATOM 0 H PHE A 52 20.293 13.821 2.301 1.00 0.00 H new ATOM 0 HA PHE A 52 17.492 13.681 1.465 1.00 0.00 H new ATOM 0 HB2 PHE A 52 19.534 14.714 -0.437 1.00 0.00 H new ATOM 0 HB3 PHE A 52 18.000 15.413 0.042 1.00 0.00 H new ATOM 0 HD1 PHE A 52 21.393 14.678 1.240 1.00 0.00 H new ATOM 0 HD2 PHE A 52 17.945 17.159 1.657 1.00 0.00 H new ATOM 0 HE1 PHE A 52 22.662 16.139 2.788 1.00 0.00 H new ATOM 0 HE2 PHE A 52 19.182 18.637 3.223 1.00 0.00 H new ATOM 0 HZ PHE A 52 21.553 18.133 3.784 1.00 0.00 H new ATOM 820 N PHE A 53 17.656 12.034 -0.375 1.00 0.00 N ATOM 821 CA PHE A 53 17.684 10.899 -1.309 1.00 0.00 C ATOM 822 C PHE A 53 17.893 11.378 -2.759 1.00 0.00 C ATOM 823 O PHE A 53 17.437 12.464 -3.123 1.00 0.00 O ATOM 824 CB PHE A 53 16.377 10.088 -1.217 1.00 0.00 C ATOM 825 CG PHE A 53 15.824 10.208 0.169 1.00 0.00 C ATOM 826 CD1 PHE A 53 15.017 11.295 0.501 1.00 0.00 C ATOM 827 CD2 PHE A 53 16.118 9.241 1.120 1.00 0.00 C ATOM 828 CE1 PHE A 53 14.501 11.415 1.789 1.00 0.00 C ATOM 829 CE2 PHE A 53 15.608 9.360 2.406 1.00 0.00 C ATOM 830 CZ PHE A 53 14.797 10.447 2.745 1.00 0.00 C ATOM 0 H PHE A 53 16.734 12.452 -0.246 1.00 0.00 H new ATOM 0 HA PHE A 53 18.522 10.262 -1.027 1.00 0.00 H new ATOM 0 HB2 PHE A 53 15.653 10.457 -1.944 1.00 0.00 H new ATOM 0 HB3 PHE A 53 16.566 9.042 -1.458 1.00 0.00 H new ATOM 0 HD1 PHE A 53 14.791 12.046 -0.242 1.00 0.00 H new ATOM 0 HD2 PHE A 53 16.742 8.398 0.861 1.00 0.00 H new ATOM 0 HE1 PHE A 53 13.874 12.256 2.045 1.00 0.00 H new ATOM 0 HE2 PHE A 53 15.839 8.610 3.148 1.00 0.00 H new ATOM 0 HZ PHE A 53 14.401 10.536 3.746 1.00 0.00 H new ATOM 840 N PRO A 54 18.557 10.596 -3.589 1.00 0.00 N ATOM 841 CA PRO A 54 18.808 10.959 -5.021 1.00 0.00 C ATOM 842 C PRO A 54 17.572 10.759 -5.904 1.00 0.00 C ATOM 843 O PRO A 54 17.595 11.072 -7.094 1.00 0.00 O ATOM 844 CB PRO A 54 19.947 10.016 -5.430 1.00 0.00 C ATOM 845 CG PRO A 54 19.755 8.795 -4.586 1.00 0.00 C ATOM 846 CD PRO A 54 19.149 9.278 -3.260 1.00 0.00 C ATOM 0 HA PRO A 54 19.056 12.014 -5.141 1.00 0.00 H new ATOM 0 HB2 PRO A 54 19.898 9.774 -6.492 1.00 0.00 H new ATOM 0 HB3 PRO A 54 20.921 10.471 -5.251 1.00 0.00 H new ATOM 0 HG2 PRO A 54 19.094 8.082 -5.079 1.00 0.00 H new ATOM 0 HG3 PRO A 54 20.704 8.286 -4.417 1.00 0.00 H new ATOM 0 HD2 PRO A 54 18.394 8.584 -2.891 1.00 0.00 H new ATOM 0 HD3 PRO A 54 19.909 9.365 -2.483 1.00 0.00 H new ATOM 854 N THR A 55 16.502 10.215 -5.324 1.00 0.00 N ATOM 855 CA THR A 55 15.268 9.960 -6.075 1.00 0.00 C ATOM 856 C THR A 55 14.041 10.430 -5.295 1.00 0.00 C ATOM 857 O THR A 55 14.064 10.530 -4.067 1.00 0.00 O ATOM 858 CB THR A 55 15.160 8.452 -6.374 1.00 0.00 C ATOM 859 OG1 THR A 55 15.796 7.734 -5.330 1.00 0.00 O ATOM 860 CG2 THR A 55 15.839 8.111 -7.703 1.00 0.00 C ATOM 0 H THR A 55 16.462 9.943 -4.342 1.00 0.00 H new ATOM 0 HA THR A 55 15.304 10.521 -7.009 1.00 0.00 H new ATOM 0 HB THR A 55 14.107 8.179 -6.442 1.00 0.00 H new ATOM 0 HG1 THR A 55 15.888 6.793 -5.589 1.00 0.00 H new ATOM 0 HG21 THR A 55 15.750 7.041 -7.893 1.00 0.00 H new ATOM 0 HG22 THR A 55 15.358 8.664 -8.510 1.00 0.00 H new ATOM 0 HG23 THR A 55 16.893 8.384 -7.654 1.00 0.00 H new ATOM 868 N LEU A 56 12.980 10.745 -6.036 1.00 0.00 N ATOM 869 CA LEU A 56 11.756 11.234 -5.419 1.00 0.00 C ATOM 870 C LEU A 56 11.058 10.141 -4.607 1.00 0.00 C ATOM 871 O LEU A 56 10.901 10.269 -3.390 1.00 0.00 O ATOM 872 CB LEU A 56 10.807 11.764 -6.506 1.00 0.00 C ATOM 873 CG LEU A 56 10.148 13.058 -6.022 1.00 0.00 C ATOM 874 CD1 LEU A 56 9.253 13.586 -7.121 1.00 0.00 C ATOM 875 CD2 LEU A 56 9.313 12.782 -4.765 1.00 0.00 C ATOM 0 H LEU A 56 12.946 10.670 -7.053 1.00 0.00 H new ATOM 0 HA LEU A 56 12.021 12.039 -4.734 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.359 11.947 -7.428 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.045 11.018 -6.734 1.00 0.00 H new ATOM 0 HG LEU A 56 10.915 13.793 -5.779 1.00 0.00 H new ATOM 0 HD11 LEU A 56 8.776 14.509 -6.790 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.849 13.785 -8.012 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.488 12.846 -7.354 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.847 13.708 -4.427 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.539 12.050 -4.996 1.00 0.00 H new ATOM 0 HD23 LEU A 56 9.958 12.392 -3.978 1.00 0.00 H new ATOM 887 N LYS A 57 10.592 9.093 -5.283 1.00 0.00 N ATOM 888 CA LYS A 57 9.866 8.025 -4.610 1.00 0.00 C ATOM 889 C LYS A 57 10.700 7.440 -3.485 1.00 0.00 C ATOM 890 O LYS A 57 10.172 7.071 -2.438 1.00 0.00 O ATOM 891 CB LYS A 57 9.537 6.935 -5.629 1.00 0.00 C ATOM 892 CG LYS A 57 8.606 5.903 -4.998 1.00 0.00 C ATOM 893 CD LYS A 57 8.215 4.856 -6.044 1.00 0.00 C ATOM 894 CE LYS A 57 7.259 3.843 -5.413 1.00 0.00 C ATOM 895 NZ LYS A 57 6.863 2.828 -6.430 1.00 0.00 N1+ ATOM 0 H LYS A 57 10.704 8.963 -6.288 1.00 0.00 H new ATOM 0 HA LYS A 57 8.948 8.428 -4.182 1.00 0.00 H new ATOM 0 HB2 LYS A 57 9.065 7.376 -6.507 1.00 0.00 H new ATOM 0 HB3 LYS A 57 10.454 6.452 -5.968 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.099 5.422 -4.154 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.714 6.393 -4.609 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.740 5.338 -6.898 1.00 0.00 H new ATOM 0 HD3 LYS A 57 9.105 4.349 -6.418 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.739 3.355 -4.565 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.375 4.352 -5.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.213 2.140 -5.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.389 3.301 -7.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.710 2.334 -6.776 1.00 0.00 H new ATOM 909 N SER A 58 12.002 7.373 -3.695 1.00 0.00 N ATOM 910 CA SER A 58 12.885 6.842 -2.674 1.00 0.00 C ATOM 911 C SER A 58 12.710 7.623 -1.376 1.00 0.00 C ATOM 912 O SER A 58 12.816 7.064 -0.285 1.00 0.00 O ATOM 913 CB SER A 58 14.329 6.928 -3.148 1.00 0.00 C ATOM 914 OG SER A 58 15.186 6.376 -2.158 1.00 0.00 O ATOM 0 H SER A 58 12.466 7.675 -4.551 1.00 0.00 H new ATOM 0 HA SER A 58 12.633 5.797 -2.491 1.00 0.00 H new ATOM 0 HB2 SER A 58 14.447 6.389 -4.088 1.00 0.00 H new ATOM 0 HB3 SER A 58 14.599 7.967 -3.340 1.00 0.00 H new ATOM 0 HG SER A 58 16.116 6.430 -2.463 1.00 0.00 H new ATOM 920 N ALA A 59 12.442 8.918 -1.502 1.00 0.00 N ATOM 921 CA ALA A 59 12.251 9.766 -0.333 1.00 0.00 C ATOM 922 C ALA A 59 10.958 9.414 0.402 1.00 0.00 C ATOM 923 O ALA A 59 10.914 9.413 1.633 1.00 0.00 O ATOM 924 CB ALA A 59 12.219 11.229 -0.763 1.00 0.00 C ATOM 0 H ALA A 59 12.353 9.400 -2.396 1.00 0.00 H new ATOM 0 HA ALA A 59 13.084 9.600 0.350 1.00 0.00 H new ATOM 0 HB1 ALA A 59 12.076 11.862 0.112 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.161 11.487 -1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.397 11.385 -1.462 1.00 0.00 H new ATOM 930 N GLU A 60 9.910 9.122 -0.361 1.00 0.00 N ATOM 931 CA GLU A 60 8.617 8.776 0.228 1.00 0.00 C ATOM 932 C GLU A 60 8.730 7.502 1.061 1.00 0.00 C ATOM 933 O GLU A 60 8.165 7.411 2.150 1.00 0.00 O ATOM 934 CB GLU A 60 7.589 8.567 -0.882 1.00 0.00 C ATOM 935 CG GLU A 60 7.328 9.900 -1.584 1.00 0.00 C ATOM 936 CD GLU A 60 6.381 9.689 -2.761 1.00 0.00 C ATOM 937 OE1 GLU A 60 5.940 8.568 -2.945 1.00 0.00 O ATOM 938 OE2 GLU A 60 6.115 10.653 -3.460 1.00 0.00 O1- ATOM 0 H GLU A 60 9.927 9.117 -1.381 1.00 0.00 H new ATOM 0 HA GLU A 60 8.300 9.593 0.877 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.954 7.831 -1.598 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.661 8.174 -0.466 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.896 10.613 -0.881 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.268 10.327 -1.934 1.00 0.00 H new ATOM 945 N HIS A 61 9.464 6.521 0.541 1.00 0.00 N ATOM 946 CA HIS A 61 9.640 5.259 1.251 1.00 0.00 C ATOM 947 C HIS A 61 10.350 5.492 2.589 1.00 0.00 C ATOM 948 O HIS A 61 9.893 5.041 3.640 1.00 0.00 O ATOM 949 CB HIS A 61 10.454 4.277 0.356 1.00 0.00 C ATOM 950 CG HIS A 61 11.785 3.936 0.993 1.00 0.00 C ATOM 951 ND1 HIS A 61 11.867 3.264 2.200 1.00 0.00 N ATOM 952 CD2 HIS A 61 13.080 4.227 0.640 1.00 0.00 C ATOM 953 CE1 HIS A 61 13.166 3.179 2.535 1.00 0.00 C ATOM 954 NE2 HIS A 61 13.951 3.749 1.619 1.00 0.00 N ATOM 0 H HIS A 61 9.941 6.575 -0.359 1.00 0.00 H new ATOM 0 HA HIS A 61 8.664 4.822 1.463 1.00 0.00 H new ATOM 0 HB2 HIS A 61 9.879 3.365 0.196 1.00 0.00 H new ATOM 0 HB3 HIS A 61 10.620 4.725 -0.624 1.00 0.00 H new ATOM 0 HD1 HIS A 61 11.082 2.899 2.739 1.00 0.00 H new ATOM 0 HD2 HIS A 61 13.378 4.747 -0.259 1.00 0.00 H new ATOM 0 HE1 HIS A 61 13.530 2.707 3.436 1.00 0.00 H new ATOM 962 N ALA A 62 11.484 6.177 2.524 1.00 0.00 N ATOM 963 CA ALA A 62 12.273 6.444 3.717 1.00 0.00 C ATOM 964 C ALA A 62 11.511 7.341 4.676 1.00 0.00 C ATOM 965 O ALA A 62 11.593 7.170 5.890 1.00 0.00 O ATOM 966 CB ALA A 62 13.599 7.102 3.333 1.00 0.00 C ATOM 0 H ALA A 62 11.876 6.556 1.662 1.00 0.00 H new ATOM 0 HA ALA A 62 12.474 5.495 4.215 1.00 0.00 H new ATOM 0 HB1 ALA A 62 14.182 7.298 4.233 1.00 0.00 H new ATOM 0 HB2 ALA A 62 14.159 6.436 2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 62 13.403 8.041 2.816 1.00 0.00 H new ATOM 972 N ALA A 63 10.772 8.293 4.123 1.00 0.00 N ATOM 973 CA ALA A 63 9.995 9.217 4.941 1.00 0.00 C ATOM 974 C ALA A 63 8.988 8.454 5.796 1.00 0.00 C ATOM 975 O ALA A 63 8.838 8.718 6.985 1.00 0.00 O ATOM 976 CB ALA A 63 9.260 10.210 4.041 1.00 0.00 C ATOM 0 H ALA A 63 10.693 8.446 3.118 1.00 0.00 H new ATOM 0 HA ALA A 63 10.675 9.758 5.599 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.681 10.899 4.656 1.00 0.00 H new ATOM 0 HB2 ALA A 63 9.984 10.772 3.451 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.590 9.669 3.373 1.00 0.00 H new ATOM 982 N ALA A 64 8.293 7.506 5.186 1.00 0.00 N ATOM 983 CA ALA A 64 7.309 6.720 5.915 1.00 0.00 C ATOM 984 C ALA A 64 7.988 5.811 6.941 1.00 0.00 C ATOM 985 O ALA A 64 7.440 5.560 8.004 1.00 0.00 O ATOM 986 CB ALA A 64 6.479 5.888 4.941 1.00 0.00 C ATOM 0 H ALA A 64 8.390 7.264 4.200 1.00 0.00 H new ATOM 0 HA ALA A 64 6.651 7.404 6.450 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.745 5.303 5.496 1.00 0.00 H new ATOM 0 HB2 ALA A 64 5.964 6.550 4.244 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.134 5.216 4.386 1.00 0.00 H new ATOM 992 N LYS A 65 9.181 5.314 6.617 1.00 0.00 N ATOM 993 CA LYS A 65 9.906 4.433 7.532 1.00 0.00 C ATOM 994 C LYS A 65 10.184 5.122 8.867 1.00 0.00 C ATOM 995 O LYS A 65 9.866 4.581 9.927 1.00 0.00 O ATOM 996 CB LYS A 65 11.237 4.047 6.886 1.00 0.00 C ATOM 997 CG LYS A 65 11.986 3.068 7.789 1.00 0.00 C ATOM 998 CD LYS A 65 13.280 2.627 7.105 1.00 0.00 C ATOM 999 CE LYS A 65 14.011 1.634 8.010 1.00 0.00 C ATOM 1000 NZ LYS A 65 15.256 1.172 7.339 1.00 0.00 N1+ ATOM 0 H LYS A 65 9.662 5.503 5.738 1.00 0.00 H new ATOM 0 HA LYS A 65 9.294 3.552 7.724 1.00 0.00 H new ATOM 0 HB2 LYS A 65 11.060 3.594 5.910 1.00 0.00 H new ATOM 0 HB3 LYS A 65 11.842 4.938 6.719 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.211 3.539 8.746 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.360 2.201 8.000 1.00 0.00 H new ATOM 0 HD2 LYS A 65 13.058 2.166 6.143 1.00 0.00 H new ATOM 0 HD3 LYS A 65 13.914 3.491 6.906 1.00 0.00 H new ATOM 0 HE2 LYS A 65 14.252 2.104 8.963 1.00 0.00 H new ATOM 0 HE3 LYS A 65 13.366 0.783 8.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 15.752 0.497 7.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 15.014 0.708 6.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 15.873 1.988 7.152 1.00 0.00 H new ATOM 1014 N ILE A 66 10.784 6.310 8.822 1.00 0.00 N ATOM 1015 CA ILE A 66 11.095 7.029 10.047 1.00 0.00 C ATOM 1016 C ILE A 66 9.821 7.266 10.855 1.00 0.00 C ATOM 1017 O ILE A 66 9.797 7.057 12.068 1.00 0.00 O ATOM 1018 CB ILE A 66 11.780 8.362 9.701 1.00 0.00 C ATOM 1019 CG1 ILE A 66 10.991 9.082 8.603 1.00 0.00 C ATOM 1020 CG2 ILE A 66 13.205 8.096 9.206 1.00 0.00 C ATOM 1021 CD1 ILE A 66 11.640 10.429 8.283 1.00 0.00 C ATOM 0 H ILE A 66 11.059 6.786 7.963 1.00 0.00 H new ATOM 0 HA ILE A 66 11.776 6.433 10.655 1.00 0.00 H new ATOM 0 HB ILE A 66 11.813 8.987 10.594 1.00 0.00 H new ATOM 0 HG12 ILE A 66 10.956 8.464 7.705 1.00 0.00 H new ATOM 0 HG13 ILE A 66 9.961 9.234 8.925 1.00 0.00 H new ATOM 0 HG21 ILE A 66 13.688 9.042 8.962 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.773 7.590 9.987 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.170 7.466 8.317 1.00 0.00 H new ATOM 0 HD11 ILE A 66 11.070 10.931 7.501 1.00 0.00 H new ATOM 0 HD12 ILE A 66 11.651 11.049 9.179 1.00 0.00 H new ATOM 0 HD13 ILE A 66 12.662 10.268 7.940 1.00 0.00 H new ATOM 1033 N ALA A 67 8.764 7.705 10.179 1.00 0.00 N ATOM 1034 CA ALA A 67 7.497 7.965 10.853 1.00 0.00 C ATOM 1035 C ALA A 67 6.885 6.667 11.367 1.00 0.00 C ATOM 1036 O ALA A 67 6.386 6.601 12.489 1.00 0.00 O ATOM 1037 CB ALA A 67 6.529 8.652 9.891 1.00 0.00 C ATOM 0 H ALA A 67 8.759 7.887 9.175 1.00 0.00 H new ATOM 0 HA ALA A 67 7.685 8.619 11.704 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.585 8.844 10.400 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.958 9.596 9.555 1.00 0.00 H new ATOM 0 HB3 ALA A 67 6.353 8.007 9.030 1.00 0.00 H new ATOM 1043 N VAL A 68 6.930 5.638 10.534 1.00 0.00 N ATOM 1044 CA VAL A 68 6.383 4.334 10.889 1.00 0.00 C ATOM 1045 C VAL A 68 7.098 3.784 12.115 1.00 0.00 C ATOM 1046 O VAL A 68 6.464 3.241 13.019 1.00 0.00 O ATOM 1047 CB VAL A 68 6.536 3.362 9.696 1.00 0.00 C ATOM 1048 CG1 VAL A 68 6.384 1.910 10.167 1.00 0.00 C ATOM 1049 CG2 VAL A 68 5.463 3.656 8.634 1.00 0.00 C ATOM 0 H VAL A 68 7.342 5.680 9.602 1.00 0.00 H new ATOM 0 HA VAL A 68 5.324 4.441 11.124 1.00 0.00 H new ATOM 0 HB VAL A 68 7.528 3.502 9.266 1.00 0.00 H new ATOM 0 HG11 VAL A 68 6.494 1.238 9.316 1.00 0.00 H new ATOM 0 HG12 VAL A 68 7.151 1.686 10.908 1.00 0.00 H new ATOM 0 HG13 VAL A 68 5.398 1.773 10.612 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.580 2.966 7.798 1.00 0.00 H new ATOM 0 HG22 VAL A 68 4.473 3.531 9.073 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.575 4.680 8.277 1.00 0.00 H new ATOM 1059 N ALA A 69 8.413 3.925 12.152 1.00 0.00 N ATOM 1060 CA ALA A 69 9.180 3.430 13.280 1.00 0.00 C ATOM 1061 C ALA A 69 8.794 4.168 14.561 1.00 0.00 C ATOM 1062 O ALA A 69 8.907 3.624 15.658 1.00 0.00 O ATOM 1063 CB ALA A 69 10.671 3.617 13.003 1.00 0.00 C ATOM 0 H ALA A 69 8.966 4.374 11.421 1.00 0.00 H new ATOM 0 HA ALA A 69 8.962 2.371 13.415 1.00 0.00 H new ATOM 0 HB1 ALA A 69 11.248 3.245 13.850 1.00 0.00 H new ATOM 0 HB2 ALA A 69 10.947 3.063 12.105 1.00 0.00 H new ATOM 0 HB3 ALA A 69 10.884 4.676 12.856 1.00 0.00 H new ATOM 1069 N SER A 70 8.340 5.410 14.412 1.00 0.00 N ATOM 1070 CA SER A 70 7.942 6.212 15.566 1.00 0.00 C ATOM 1071 C SER A 70 6.690 5.634 16.223 1.00 0.00 C ATOM 1072 O SER A 70 6.583 5.587 17.449 1.00 0.00 O ATOM 1073 CB SER A 70 7.681 7.653 15.130 1.00 0.00 C ATOM 1074 OG SER A 70 8.800 8.127 14.394 1.00 0.00 O ATOM 0 H SER A 70 8.239 5.880 13.512 1.00 0.00 H new ATOM 0 HA SER A 70 8.753 6.194 16.295 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.780 7.703 14.518 1.00 0.00 H new ATOM 0 HB3 SER A 70 7.510 8.284 16.002 1.00 0.00 H new ATOM 0 HG SER A 70 8.529 8.890 13.841 1.00 0.00 H new