USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 479 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 4 LYS NZ :NH3+ -160:sc= 0.974 (180deg=-0.851) USER MOD Set 1.2: A 46 THR OG1 : rot 2:sc= 0.917 USER MOD Single : A 5 THR OG1 : rot 2:sc= 0.353 USER MOD Single : A 7 TYR OH : rot 180:sc= 0.335 USER MOD Single : A 13 SER OG : rot 53:sc= 0.449 USER MOD Single : A 14 CYS SG : rot 180:sc= -0.384 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 17 CYS SG : rot 160:sc=-0.00138 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -1.09 X(o=-1.1,f=-1.5!) USER MOD Single : A 26 LYS NZ :NH3+ -177:sc= 1.22 (180deg=1.14) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.006 USER MOD Single : A 37 ASN : amide:sc= -0.0376 X(o=-0.038,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -167:sc= 1.18 (180deg=0.949) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 53 GLN : amide:sc= -0.608 K(o=-0.61,f=-2.9!) USER MOD Single : A 56 GLN : amide:sc= -0.078 X(o=-0.078,f=-0.078) USER MOD Single : A 62 HIS : no HE2:sc= 0.405 K(o=0.41,f=-3.2!) USER MOD Single : A 64 LYS NZ :NH3+ -120:sc= 0.858 (180deg=-2.51!) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 -10.352 -6.539 -6.502 1.00 1.30 N ATOM 46 CA LYS A 4 -9.756 -5.230 -6.261 1.00 1.15 C ATOM 47 C LYS A 4 -10.282 -4.625 -4.959 1.00 1.05 C ATOM 48 O LYS A 4 -11.408 -4.910 -4.555 1.00 1.24 O ATOM 49 CB LYS A 4 -10.024 -4.290 -7.444 1.00 1.22 C ATOM 50 CG LYS A 4 -11.500 -4.219 -7.862 1.00 1.49 C ATOM 51 CD LYS A 4 -11.862 -2.892 -8.548 1.00 1.61 C ATOM 52 CE LYS A 4 -11.087 -2.603 -9.847 1.00 2.76 C ATOM 53 NZ LYS A 4 -9.732 -2.049 -9.623 1.00 4.27 N ATOM 0 HA LYS A 4 -8.678 -5.359 -6.163 1.00 1.15 H new ATOM 0 HB2 LYS A 4 -9.682 -3.288 -7.184 1.00 1.22 H new ATOM 0 HB3 LYS A 4 -9.430 -4.618 -8.297 1.00 1.22 H new ATOM 0 HG2 LYS A 4 -11.721 -5.045 -8.538 1.00 1.49 H new ATOM 0 HG3 LYS A 4 -12.129 -4.351 -6.982 1.00 1.49 H new ATOM 0 HD2 LYS A 4 -12.929 -2.894 -8.771 1.00 1.61 H new ATOM 0 HD3 LYS A 4 -11.684 -2.077 -7.847 1.00 1.61 H new ATOM 0 HE2 LYS A 4 -11.002 -3.525 -10.421 1.00 2.76 H new ATOM 0 HE3 LYS A 4 -11.661 -1.902 -10.453 1.00 2.76 H new ATOM 0 HZ1 LYS A 4 -9.405 -1.571 -10.487 1.00 4.27 H new ATOM 0 HZ2 LYS A 4 -9.761 -1.366 -8.840 1.00 4.27 H new ATOM 0 HZ3 LYS A 4 -9.077 -2.821 -9.385 1.00 4.27 H new ATOM 67 N THR A 5 -9.503 -3.754 -4.311 1.00 0.75 N ATOM 68 CA THR A 5 -9.945 -3.017 -3.126 1.00 0.60 C ATOM 69 C THR A 5 -9.120 -1.756 -3.039 1.00 0.42 C ATOM 70 O THR A 5 -8.052 -1.682 -3.644 1.00 0.38 O ATOM 71 CB THR A 5 -9.782 -3.857 -1.842 1.00 0.67 C ATOM 72 OG1 THR A 5 -10.611 -4.970 -1.967 1.00 0.95 O ATOM 73 CG2 THR A 5 -10.246 -3.156 -0.558 1.00 0.64 C ATOM 0 H THR A 5 -8.547 -3.541 -4.595 1.00 0.75 H new ATOM 0 HA THR A 5 -11.005 -2.781 -3.215 1.00 0.60 H new ATOM 0 HB THR A 5 -8.717 -4.072 -1.752 1.00 0.67 H new ATOM 0 HG1 THR A 5 -11.062 -4.946 -2.837 1.00 0.95 H new ATOM 0 HG21 THR A 5 -10.095 -3.819 0.294 1.00 0.64 H new ATOM 0 HG22 THR A 5 -9.669 -2.242 -0.413 1.00 0.64 H new ATOM 0 HG23 THR A 5 -11.304 -2.908 -0.641 1.00 0.64 H new ATOM 81 N VAL A 6 -9.595 -0.781 -2.266 1.00 0.45 N ATOM 82 CA VAL A 6 -8.773 0.312 -1.830 1.00 0.37 C ATOM 83 C VAL A 6 -8.928 0.567 -0.335 1.00 0.34 C ATOM 84 O VAL A 6 -9.972 0.267 0.242 1.00 0.53 O ATOM 85 CB VAL A 6 -9.042 1.525 -2.728 1.00 0.42 C ATOM 86 CG1 VAL A 6 -10.523 1.855 -2.916 1.00 0.54 C ATOM 87 CG2 VAL A 6 -8.323 2.796 -2.265 1.00 0.37 C ATOM 0 H VAL A 6 -10.558 -0.739 -1.933 1.00 0.45 H new ATOM 0 HA VAL A 6 -7.717 0.067 -1.943 1.00 0.37 H new ATOM 0 HB VAL A 6 -8.636 1.206 -3.688 1.00 0.42 H new ATOM 0 HG11 VAL A 6 -10.622 2.726 -3.564 1.00 0.54 H new ATOM 0 HG12 VAL A 6 -11.030 1.004 -3.371 1.00 0.54 H new ATOM 0 HG13 VAL A 6 -10.974 2.071 -1.947 1.00 0.54 H new ATOM 0 HG21 VAL A 6 -8.557 3.615 -2.945 1.00 0.37 H new ATOM 0 HG22 VAL A 6 -8.653 3.054 -1.259 1.00 0.37 H new ATOM 0 HG23 VAL A 6 -7.247 2.624 -2.261 1.00 0.37 H new ATOM 97 N TYR A 7 -7.845 1.044 0.283 1.00 0.20 N ATOM 98 CA TYR A 7 -7.698 1.183 1.723 1.00 0.24 C ATOM 99 C TYR A 7 -7.079 2.555 2.004 1.00 0.26 C ATOM 100 O TYR A 7 -6.236 3.005 1.224 1.00 0.31 O ATOM 101 CB TYR A 7 -6.780 0.065 2.239 1.00 0.27 C ATOM 102 CG TYR A 7 -7.092 -1.343 1.766 1.00 0.30 C ATOM 103 CD1 TYR A 7 -6.666 -1.776 0.494 1.00 1.82 C ATOM 104 CD2 TYR A 7 -7.632 -2.276 2.668 1.00 1.91 C ATOM 105 CE1 TYR A 7 -6.842 -3.115 0.110 1.00 1.80 C ATOM 106 CE2 TYR A 7 -7.864 -3.601 2.264 1.00 1.95 C ATOM 107 CZ TYR A 7 -7.463 -4.020 0.987 1.00 0.44 C ATOM 108 OH TYR A 7 -7.456 -5.348 0.693 1.00 0.57 O ATOM 0 H TYR A 7 -7.019 1.354 -0.230 1.00 0.20 H new ATOM 0 HA TYR A 7 -8.662 1.105 2.227 1.00 0.24 H new ATOM 0 HB2 TYR A 7 -5.757 0.303 1.948 1.00 0.27 H new ATOM 0 HB3 TYR A 7 -6.812 0.073 3.328 1.00 0.27 H new ATOM 0 HD1 TYR A 7 -6.203 -1.076 -0.186 1.00 1.82 H new ATOM 0 HD2 TYR A 7 -7.870 -1.972 3.677 1.00 1.91 H new ATOM 0 HE1 TYR A 7 -6.500 -3.449 -0.859 1.00 1.80 H new ATOM 0 HE2 TYR A 7 -8.349 -4.295 2.934 1.00 1.95 H new ATOM 0 HH TYR A 7 -7.925 -5.842 1.398 1.00 0.57 H new ATOM 118 N ARG A 8 -7.483 3.230 3.087 1.00 0.29 N ATOM 119 CA ARG A 8 -6.922 4.535 3.444 1.00 0.34 C ATOM 120 C ARG A 8 -5.738 4.357 4.381 1.00 0.30 C ATOM 121 O ARG A 8 -5.890 3.723 5.420 1.00 0.47 O ATOM 122 CB ARG A 8 -7.952 5.416 4.151 1.00 0.54 C ATOM 123 CG ARG A 8 -9.167 5.686 3.271 1.00 0.95 C ATOM 124 CD ARG A 8 -10.004 6.799 3.904 1.00 1.18 C ATOM 125 NE ARG A 8 -11.351 6.776 3.331 1.00 2.35 N ATOM 126 CZ ARG A 8 -12.444 7.379 3.805 1.00 3.13 C ATOM 127 NH1 ARG A 8 -12.346 8.311 4.762 1.00 3.15 N ATOM 128 NH2 ARG A 8 -13.619 7.012 3.293 1.00 4.59 N ATOM 0 H ARG A 8 -8.198 2.892 3.731 1.00 0.29 H new ATOM 0 HA ARG A 8 -6.613 5.015 2.516 1.00 0.34 H new ATOM 0 HB2 ARG A 8 -8.272 4.932 5.074 1.00 0.54 H new ATOM 0 HB3 ARG A 8 -7.489 6.362 4.432 1.00 0.54 H new ATOM 0 HG2 ARG A 8 -8.849 5.977 2.270 1.00 0.95 H new ATOM 0 HG3 ARG A 8 -9.764 4.780 3.165 1.00 0.95 H new ATOM 0 HD2 ARG A 8 -10.053 6.663 4.984 1.00 1.18 H new ATOM 0 HD3 ARG A 8 -9.537 7.768 3.726 1.00 1.18 H new ATOM 0 HE ARG A 8 -11.468 6.238 2.472 1.00 2.35 H new ATOM 0 HH11 ARG A 8 -11.431 8.565 5.135 1.00 3.15 H new ATOM 0 HH12 ARG A 8 -13.186 8.767 5.118 1.00 3.15 H new ATOM 0 HH21 ARG A 8 -13.658 6.296 2.568 1.00 4.59 H new ATOM 0 HH22 ARG A 8 -14.479 7.447 3.627 1.00 4.59 H new ATOM 142 N VAL A 9 -4.586 4.940 4.048 1.00 0.31 N ATOM 143 CA VAL A 9 -3.401 4.943 4.896 1.00 0.33 C ATOM 144 C VAL A 9 -3.301 6.282 5.612 1.00 0.39 C ATOM 145 O VAL A 9 -3.787 7.289 5.099 1.00 0.60 O ATOM 146 CB VAL A 9 -2.141 4.645 4.066 1.00 0.53 C ATOM 147 CG1 VAL A 9 -2.160 5.311 2.687 1.00 0.48 C ATOM 148 CG2 VAL A 9 -0.870 5.034 4.825 1.00 0.76 C ATOM 0 H VAL A 9 -4.451 5.431 3.164 1.00 0.31 H new ATOM 0 HA VAL A 9 -3.484 4.156 5.645 1.00 0.33 H new ATOM 0 HB VAL A 9 -2.139 3.568 3.901 1.00 0.53 H new ATOM 0 HG11 VAL A 9 -1.244 5.063 2.150 1.00 0.48 H new ATOM 0 HG12 VAL A 9 -3.020 4.953 2.122 1.00 0.48 H new ATOM 0 HG13 VAL A 9 -2.229 6.392 2.806 1.00 0.48 H new ATOM 0 HG21 VAL A 9 0.003 4.811 4.211 1.00 0.76 H new ATOM 0 HG22 VAL A 9 -0.892 6.100 5.050 1.00 0.76 H new ATOM 0 HG23 VAL A 9 -0.814 4.468 5.755 1.00 0.76 H new ATOM 158 N ASP A 10 -2.637 6.292 6.772 1.00 0.38 N ATOM 159 CA ASP A 10 -2.301 7.515 7.473 1.00 0.41 C ATOM 160 C ASP A 10 -0.969 7.317 8.198 1.00 0.42 C ATOM 161 O ASP A 10 -0.600 6.180 8.495 1.00 0.48 O ATOM 162 CB ASP A 10 -3.414 7.763 8.480 1.00 0.49 C ATOM 163 CG ASP A 10 -3.315 9.071 9.226 1.00 1.60 C ATOM 164 OD1 ASP A 10 -2.560 9.961 8.785 1.00 2.37 O ATOM 165 OD2 ASP A 10 -3.992 9.083 10.279 1.00 2.71 O ATOM 0 H ASP A 10 -2.321 5.445 7.245 1.00 0.38 H new ATOM 0 HA ASP A 10 -2.204 8.361 6.792 1.00 0.41 H new ATOM 0 HB2 ASP A 10 -4.370 7.730 7.958 1.00 0.49 H new ATOM 0 HB3 ASP A 10 -3.418 6.948 9.204 1.00 0.49 H new ATOM 170 N GLY A 11 -0.286 8.417 8.513 1.00 0.52 N ATOM 171 CA GLY A 11 0.815 8.477 9.465 1.00 0.61 C ATOM 172 C GLY A 11 2.063 9.068 8.822 1.00 0.86 C ATOM 173 O GLY A 11 2.626 10.043 9.314 1.00 1.60 O ATOM 0 H GLY A 11 -0.495 9.323 8.094 1.00 0.52 H new ATOM 0 HA2 GLY A 11 0.524 9.081 10.325 1.00 0.61 H new ATOM 0 HA3 GLY A 11 1.033 7.476 9.837 1.00 0.61 H new ATOM 177 N LEU A 12 2.504 8.443 7.733 1.00 0.68 N ATOM 178 CA LEU A 12 3.708 8.825 7.009 1.00 0.80 C ATOM 179 C LEU A 12 3.567 10.180 6.313 1.00 1.00 C ATOM 180 O LEU A 12 2.482 10.757 6.265 1.00 1.27 O ATOM 181 CB LEU A 12 4.083 7.699 6.038 1.00 0.88 C ATOM 182 CG LEU A 12 3.250 7.549 4.742 1.00 1.12 C ATOM 183 CD1 LEU A 12 1.753 7.901 4.788 1.00 1.87 C ATOM 184 CD2 LEU A 12 3.919 8.275 3.567 1.00 2.40 C ATOM 0 H LEU A 12 2.023 7.642 7.323 1.00 0.68 H new ATOM 0 HA LEU A 12 4.522 8.959 7.722 1.00 0.80 H new ATOM 0 HB2 LEU A 12 5.125 7.839 5.751 1.00 0.88 H new ATOM 0 HB3 LEU A 12 4.026 6.756 6.582 1.00 0.88 H new ATOM 0 HG LEU A 12 3.249 6.468 4.605 1.00 1.12 H new ATOM 0 HD11 LEU A 12 1.312 7.744 3.804 1.00 1.87 H new ATOM 0 HD12 LEU A 12 1.252 7.264 5.516 1.00 1.87 H new ATOM 0 HD13 LEU A 12 1.633 8.945 5.076 1.00 1.87 H new ATOM 0 HD21 LEU A 12 3.312 8.152 2.670 1.00 2.40 H new ATOM 0 HD22 LEU A 12 4.012 9.336 3.800 1.00 2.40 H new ATOM 0 HD23 LEU A 12 4.909 7.853 3.395 1.00 2.40 H new ATOM 196 N SER A 13 4.659 10.681 5.729 1.00 1.13 N ATOM 197 CA SER A 13 4.631 11.911 4.951 1.00 1.45 C ATOM 198 C SER A 13 5.881 12.009 4.072 1.00 1.07 C ATOM 199 O SER A 13 6.689 12.918 4.262 1.00 1.39 O ATOM 200 CB SER A 13 4.501 13.118 5.896 1.00 2.17 C ATOM 201 OG SER A 13 5.615 13.181 6.765 1.00 3.04 O ATOM 0 H SER A 13 5.579 10.245 5.785 1.00 1.13 H new ATOM 0 HA SER A 13 3.765 11.907 4.289 1.00 1.45 H new ATOM 0 HB2 SER A 13 4.431 14.038 5.315 1.00 2.17 H new ATOM 0 HB3 SER A 13 3.582 13.037 6.477 1.00 2.17 H new ATOM 0 HG SER A 13 6.442 13.161 6.239 1.00 3.04 H new ATOM 207 N CYS A 14 6.065 11.079 3.126 1.00 0.76 N ATOM 208 CA CYS A 14 7.216 11.113 2.231 1.00 0.69 C ATOM 209 C CYS A 14 6.934 10.379 0.918 1.00 0.64 C ATOM 210 O CYS A 14 6.682 9.174 0.909 1.00 0.60 O ATOM 211 CB CYS A 14 8.443 10.516 2.923 1.00 0.96 C ATOM 212 SG CYS A 14 9.844 10.748 1.811 1.00 1.87 S ATOM 0 H CYS A 14 5.430 10.297 2.965 1.00 0.76 H new ATOM 0 HA CYS A 14 7.416 12.156 1.988 1.00 0.69 H new ATOM 0 HB2 CYS A 14 8.624 11.008 3.879 1.00 0.96 H new ATOM 0 HB3 CYS A 14 8.290 9.458 3.134 1.00 0.96 H new ATOM 0 HG CYS A 14 10.917 10.257 2.357 1.00 1.87 H new ATOM 218 N THR A 15 6.992 11.100 -0.207 1.00 0.77 N ATOM 219 CA THR A 15 6.819 10.527 -1.537 1.00 0.84 C ATOM 220 C THR A 15 7.763 9.336 -1.760 1.00 0.75 C ATOM 221 O THR A 15 7.361 8.321 -2.324 1.00 0.72 O ATOM 222 CB THR A 15 6.958 11.627 -2.607 1.00 1.07 C ATOM 223 OG1 THR A 15 6.766 11.092 -3.900 1.00 2.24 O ATOM 224 CG2 THR A 15 8.314 12.341 -2.584 1.00 2.24 C ATOM 0 H THR A 15 7.162 12.106 -0.215 1.00 0.77 H new ATOM 0 HA THR A 15 5.811 10.121 -1.626 1.00 0.84 H new ATOM 0 HB THR A 15 6.188 12.360 -2.366 1.00 1.07 H new ATOM 0 HG1 THR A 15 6.856 11.805 -4.566 1.00 2.24 H new ATOM 0 HG21 THR A 15 8.338 13.101 -3.365 1.00 2.24 H new ATOM 0 HG22 THR A 15 8.460 12.813 -1.613 1.00 2.24 H new ATOM 0 HG23 THR A 15 9.110 11.617 -2.758 1.00 2.24 H new ATOM 232 N ASN A 16 9.004 9.421 -1.269 1.00 0.74 N ATOM 233 CA ASN A 16 9.961 8.331 -1.371 1.00 0.71 C ATOM 234 C ASN A 16 9.393 7.052 -0.750 1.00 0.58 C ATOM 235 O ASN A 16 9.566 5.959 -1.282 1.00 0.53 O ATOM 236 CB ASN A 16 11.287 8.720 -0.705 1.00 0.79 C ATOM 237 CG ASN A 16 12.416 7.738 -1.012 1.00 1.86 C ATOM 238 OD1 ASN A 16 12.348 6.950 -1.947 1.00 2.91 O ATOM 239 ND2 ASN A 16 13.490 7.792 -0.229 1.00 2.64 N ATOM 0 H ASN A 16 9.366 10.247 -0.793 1.00 0.74 H new ATOM 0 HA ASN A 16 10.152 8.136 -2.426 1.00 0.71 H new ATOM 0 HB2 ASN A 16 11.577 9.716 -1.039 1.00 0.79 H new ATOM 0 HB3 ASN A 16 11.143 8.775 0.374 1.00 0.79 H new ATOM 0 HD21 ASN A 16 14.279 7.169 -0.402 1.00 2.64 H new ATOM 0 HD22 ASN A 16 13.525 8.456 0.544 1.00 2.64 H new ATOM 246 N CYS A 17 8.683 7.183 0.372 1.00 0.56 N ATOM 247 CA CYS A 17 8.055 6.043 1.024 1.00 0.46 C ATOM 248 C CYS A 17 6.883 5.538 0.195 1.00 0.46 C ATOM 249 O CYS A 17 6.723 4.330 0.060 1.00 0.42 O ATOM 250 CB CYS A 17 7.638 6.381 2.455 1.00 0.46 C ATOM 251 SG CYS A 17 9.113 6.328 3.502 1.00 0.79 S ATOM 0 H CYS A 17 8.531 8.073 0.846 1.00 0.56 H new ATOM 0 HA CYS A 17 8.787 5.238 1.091 1.00 0.46 H new ATOM 0 HB2 CYS A 17 7.180 7.369 2.494 1.00 0.46 H new ATOM 0 HB3 CYS A 17 6.893 5.670 2.812 1.00 0.46 H new ATOM 0 HG CYS A 17 8.896 7.003 4.592 1.00 0.79 H new ATOM 257 N ALA A 18 6.083 6.429 -0.398 1.00 0.53 N ATOM 258 CA ALA A 18 5.053 6.015 -1.353 1.00 0.54 C ATOM 259 C ALA A 18 5.667 5.183 -2.490 1.00 0.50 C ATOM 260 O ALA A 18 5.131 4.140 -2.866 1.00 0.49 O ATOM 261 CB ALA A 18 4.303 7.233 -1.901 1.00 0.66 C ATOM 0 H ALA A 18 6.128 7.435 -0.235 1.00 0.53 H new ATOM 0 HA ALA A 18 4.333 5.385 -0.830 1.00 0.54 H new ATOM 0 HB1 ALA A 18 3.542 6.904 -2.609 1.00 0.66 H new ATOM 0 HB2 ALA A 18 3.827 7.767 -1.079 1.00 0.66 H new ATOM 0 HB3 ALA A 18 5.006 7.896 -2.406 1.00 0.66 H new ATOM 267 N ALA A 19 6.813 5.630 -3.012 1.00 0.51 N ATOM 268 CA ALA A 19 7.535 4.914 -4.059 1.00 0.51 C ATOM 269 C ALA A 19 7.992 3.543 -3.549 1.00 0.43 C ATOM 270 O ALA A 19 7.756 2.518 -4.190 1.00 0.41 O ATOM 271 CB ALA A 19 8.714 5.754 -4.563 1.00 0.62 C ATOM 0 H ALA A 19 7.263 6.497 -2.719 1.00 0.51 H new ATOM 0 HA ALA A 19 6.865 4.746 -4.902 1.00 0.51 H new ATOM 0 HB1 ALA A 19 9.243 5.207 -5.343 1.00 0.62 H new ATOM 0 HB2 ALA A 19 8.343 6.696 -4.967 1.00 0.62 H new ATOM 0 HB3 ALA A 19 9.395 5.957 -3.737 1.00 0.62 H new ATOM 277 N LYS A 20 8.629 3.523 -2.373 1.00 0.44 N ATOM 278 CA LYS A 20 9.022 2.292 -1.701 1.00 0.42 C ATOM 279 C LYS A 20 7.829 1.337 -1.637 1.00 0.34 C ATOM 280 O LYS A 20 7.947 0.161 -1.978 1.00 0.37 O ATOM 281 CB LYS A 20 9.542 2.608 -0.286 1.00 0.53 C ATOM 282 CG LYS A 20 10.567 1.579 0.208 1.00 0.64 C ATOM 283 CD LYS A 20 11.981 2.072 -0.124 1.00 1.57 C ATOM 284 CE LYS A 20 13.034 1.008 0.212 1.00 1.99 C ATOM 285 NZ LYS A 20 14.409 1.530 0.067 1.00 3.10 N ATOM 0 H LYS A 20 8.885 4.368 -1.863 1.00 0.44 H new ATOM 0 HA LYS A 20 9.824 1.813 -2.263 1.00 0.42 H new ATOM 0 HB2 LYS A 20 9.996 3.599 -0.283 1.00 0.53 H new ATOM 0 HB3 LYS A 20 8.702 2.640 0.407 1.00 0.53 H new ATOM 0 HG2 LYS A 20 10.464 1.433 1.283 1.00 0.64 H new ATOM 0 HG3 LYS A 20 10.386 0.613 -0.264 1.00 0.64 H new ATOM 0 HD2 LYS A 20 12.041 2.325 -1.182 1.00 1.57 H new ATOM 0 HD3 LYS A 20 12.191 2.984 0.434 1.00 1.57 H new ATOM 0 HE2 LYS A 20 12.884 0.658 1.233 1.00 1.99 H new ATOM 0 HE3 LYS A 20 12.902 0.146 -0.442 1.00 1.99 H new ATOM 0 HZ1 LYS A 20 15.091 0.781 0.303 1.00 3.10 H new ATOM 0 HZ2 LYS A 20 14.561 1.840 -0.914 1.00 3.10 H new ATOM 0 HZ3 LYS A 20 14.544 2.336 0.710 1.00 3.10 H new ATOM 299 N PHE A 21 6.683 1.867 -1.208 1.00 0.32 N ATOM 300 CA PHE A 21 5.432 1.145 -1.113 1.00 0.34 C ATOM 301 C PHE A 21 5.047 0.535 -2.453 1.00 0.35 C ATOM 302 O PHE A 21 4.970 -0.686 -2.528 1.00 0.37 O ATOM 303 CB PHE A 21 4.316 2.032 -0.543 1.00 0.38 C ATOM 304 CG PHE A 21 4.101 1.834 0.936 1.00 0.74 C ATOM 305 CD1 PHE A 21 3.602 0.603 1.399 1.00 1.67 C ATOM 306 CD2 PHE A 21 4.390 2.867 1.846 1.00 2.35 C ATOM 307 CE1 PHE A 21 3.382 0.410 2.771 1.00 1.86 C ATOM 308 CE2 PHE A 21 4.247 2.645 3.222 1.00 2.72 C ATOM 309 CZ PHE A 21 3.718 1.426 3.681 1.00 1.76 C ATOM 0 H PHE A 21 6.607 2.840 -0.910 1.00 0.32 H new ATOM 0 HA PHE A 21 5.573 0.322 -0.413 1.00 0.34 H new ATOM 0 HB2 PHE A 21 4.559 3.078 -0.732 1.00 0.38 H new ATOM 0 HB3 PHE A 21 3.386 1.820 -1.071 1.00 0.38 H new ATOM 0 HD1 PHE A 21 3.389 -0.192 0.700 1.00 1.67 H new ATOM 0 HD2 PHE A 21 4.721 3.829 1.485 1.00 2.35 H new ATOM 0 HE1 PHE A 21 2.956 -0.517 3.126 1.00 1.86 H new ATOM 0 HE2 PHE A 21 4.542 3.408 3.928 1.00 2.72 H new ATOM 0 HZ PHE A 21 3.569 1.270 4.739 1.00 1.76 H new ATOM 319 N GLU A 22 4.777 1.327 -3.500 1.00 0.37 N ATOM 320 CA GLU A 22 4.247 0.735 -4.731 1.00 0.40 C ATOM 321 C GLU A 22 5.162 -0.359 -5.275 1.00 0.36 C ATOM 322 O GLU A 22 4.688 -1.392 -5.740 1.00 0.38 O ATOM 323 CB GLU A 22 3.878 1.778 -5.789 1.00 0.50 C ATOM 324 CG GLU A 22 5.017 2.554 -6.455 1.00 0.53 C ATOM 325 CD GLU A 22 5.586 1.817 -7.657 1.00 1.45 C ATOM 326 OE1 GLU A 22 4.749 1.394 -8.486 1.00 2.63 O ATOM 327 OE2 GLU A 22 6.823 1.666 -7.726 1.00 2.64 O ATOM 0 H GLU A 22 4.910 2.338 -3.521 1.00 0.37 H new ATOM 0 HA GLU A 22 3.307 0.254 -4.460 1.00 0.40 H new ATOM 0 HB2 GLU A 22 3.313 1.274 -6.573 1.00 0.50 H new ATOM 0 HB3 GLU A 22 3.206 2.501 -5.326 1.00 0.50 H new ATOM 0 HG2 GLU A 22 4.653 3.532 -6.769 1.00 0.53 H new ATOM 0 HG3 GLU A 22 5.810 2.727 -5.728 1.00 0.53 H new ATOM 334 N ARG A 23 6.470 -0.144 -5.171 1.00 0.31 N ATOM 335 CA ARG A 23 7.475 -1.123 -5.558 1.00 0.31 C ATOM 336 C ARG A 23 7.387 -2.389 -4.691 1.00 0.32 C ATOM 337 O ARG A 23 7.301 -3.496 -5.220 1.00 0.39 O ATOM 338 CB ARG A 23 8.842 -0.439 -5.483 1.00 0.37 C ATOM 339 CG ARG A 23 9.941 -1.212 -6.223 1.00 0.61 C ATOM 340 CD ARG A 23 10.908 -0.186 -6.825 1.00 1.27 C ATOM 341 NE ARG A 23 12.068 -0.825 -7.460 1.00 1.55 N ATOM 342 CZ ARG A 23 13.010 -0.152 -8.140 1.00 2.19 C ATOM 343 NH1 ARG A 23 12.886 1.171 -8.306 1.00 2.82 N ATOM 344 NH2 ARG A 23 14.067 -0.798 -8.644 1.00 2.77 N ATOM 0 H ARG A 23 6.864 0.725 -4.811 1.00 0.31 H new ATOM 0 HA ARG A 23 7.306 -1.467 -6.579 1.00 0.31 H new ATOM 0 HB2 ARG A 23 8.764 0.563 -5.904 1.00 0.37 H new ATOM 0 HB3 ARG A 23 9.128 -0.324 -4.437 1.00 0.37 H new ATOM 0 HG2 ARG A 23 10.467 -1.878 -5.539 1.00 0.61 H new ATOM 0 HG3 ARG A 23 9.509 -1.836 -7.006 1.00 0.61 H new ATOM 0 HD2 ARG A 23 10.380 0.420 -7.562 1.00 1.27 H new ATOM 0 HD3 ARG A 23 11.251 0.491 -6.042 1.00 1.27 H new ATOM 0 HE ARG A 23 12.163 -1.837 -7.380 1.00 1.55 H new ATOM 0 HH11 ARG A 23 12.080 1.660 -7.917 1.00 2.82 H new ATOM 0 HH12 ARG A 23 13.597 1.689 -8.821 1.00 2.82 H new ATOM 0 HH21 ARG A 23 14.159 -1.805 -8.512 1.00 2.77 H new ATOM 0 HH22 ARG A 23 14.781 -0.283 -9.160 1.00 2.77 H new ATOM 358 N ASN A 24 7.374 -2.244 -3.361 1.00 0.31 N ATOM 359 CA ASN A 24 7.185 -3.374 -2.451 1.00 0.34 C ATOM 360 C ASN A 24 5.908 -4.138 -2.812 1.00 0.34 C ATOM 361 O ASN A 24 5.894 -5.364 -2.840 1.00 0.39 O ATOM 362 CB ASN A 24 7.111 -2.904 -0.983 1.00 0.41 C ATOM 363 CG ASN A 24 8.371 -3.177 -0.160 1.00 0.59 C ATOM 364 OD1 ASN A 24 9.414 -3.567 -0.671 1.00 1.40 O ATOM 365 ND2 ASN A 24 8.274 -2.995 1.155 1.00 0.90 N ATOM 0 H ASN A 24 7.493 -1.347 -2.890 1.00 0.31 H new ATOM 0 HA ASN A 24 8.045 -4.035 -2.558 1.00 0.34 H new ATOM 0 HB2 ASN A 24 6.909 -1.833 -0.968 1.00 0.41 H new ATOM 0 HB3 ASN A 24 6.265 -3.394 -0.501 1.00 0.41 H new ATOM 0 HD21 ASN A 24 9.077 -3.181 1.756 1.00 0.90 H new ATOM 0 HD22 ASN A 24 7.397 -2.670 1.562 1.00 0.90 H new ATOM 372 N VAL A 25 4.824 -3.413 -3.079 1.00 0.34 N ATOM 373 CA VAL A 25 3.565 -4.005 -3.492 1.00 0.34 C ATOM 374 C VAL A 25 3.741 -4.758 -4.814 1.00 0.34 C ATOM 375 O VAL A 25 3.335 -5.908 -4.917 1.00 0.35 O ATOM 376 CB VAL A 25 2.460 -2.935 -3.520 1.00 0.38 C ATOM 377 CG1 VAL A 25 1.134 -3.512 -4.020 1.00 0.41 C ATOM 378 CG2 VAL A 25 2.226 -2.392 -2.105 1.00 0.39 C ATOM 0 H VAL A 25 4.800 -2.395 -3.013 1.00 0.34 H new ATOM 0 HA VAL A 25 3.243 -4.750 -2.765 1.00 0.34 H new ATOM 0 HB VAL A 25 2.791 -2.145 -4.195 1.00 0.38 H new ATOM 0 HG11 VAL A 25 0.376 -2.729 -4.027 1.00 0.41 H new ATOM 0 HG12 VAL A 25 1.264 -3.900 -5.030 1.00 0.41 H new ATOM 0 HG13 VAL A 25 0.816 -4.319 -3.360 1.00 0.41 H new ATOM 0 HG21 VAL A 25 1.443 -1.635 -2.131 1.00 0.39 H new ATOM 0 HG22 VAL A 25 1.921 -3.207 -1.448 1.00 0.39 H new ATOM 0 HG23 VAL A 25 3.148 -1.948 -1.729 1.00 0.39 H new ATOM 388 N LYS A 26 4.373 -4.145 -5.815 1.00 0.38 N ATOM 389 CA LYS A 26 4.693 -4.784 -7.082 1.00 0.41 C ATOM 390 C LYS A 26 5.478 -6.091 -6.908 1.00 0.41 C ATOM 391 O LYS A 26 5.266 -7.023 -7.679 1.00 0.45 O ATOM 392 CB LYS A 26 5.446 -3.767 -7.942 1.00 0.47 C ATOM 393 CG LYS A 26 4.456 -2.876 -8.698 1.00 0.56 C ATOM 394 CD LYS A 26 5.217 -1.638 -9.171 1.00 0.86 C ATOM 395 CE LYS A 26 4.507 -0.899 -10.314 1.00 1.00 C ATOM 396 NZ LYS A 26 3.272 -0.241 -9.853 1.00 1.58 N ATOM 0 H LYS A 26 4.680 -3.174 -5.763 1.00 0.38 H new ATOM 0 HA LYS A 26 3.770 -5.081 -7.579 1.00 0.41 H new ATOM 0 HB2 LYS A 26 6.090 -3.154 -7.312 1.00 0.47 H new ATOM 0 HB3 LYS A 26 6.093 -4.286 -8.649 1.00 0.47 H new ATOM 0 HG2 LYS A 26 4.030 -3.411 -9.547 1.00 0.56 H new ATOM 0 HG3 LYS A 26 3.626 -2.591 -8.051 1.00 0.56 H new ATOM 0 HD2 LYS A 26 5.349 -0.956 -8.331 1.00 0.86 H new ATOM 0 HD3 LYS A 26 6.213 -1.934 -9.500 1.00 0.86 H new ATOM 0 HE2 LYS A 26 5.180 -0.154 -10.739 1.00 1.00 H new ATOM 0 HE3 LYS A 26 4.268 -1.604 -11.110 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 2.793 0.205 -10.662 1.00 1.58 H new ATOM 0 HZ2 LYS A 26 2.641 -0.948 -9.424 1.00 1.58 H new ATOM 0 HZ3 LYS A 26 3.508 0.485 -9.147 1.00 1.58 H new ATOM 410 N GLU A 27 6.361 -6.183 -5.908 1.00 0.39 N ATOM 411 CA GLU A 27 7.056 -7.436 -5.612 1.00 0.42 C ATOM 412 C GLU A 27 6.086 -8.562 -5.203 1.00 0.38 C ATOM 413 O GLU A 27 6.427 -9.736 -5.329 1.00 0.50 O ATOM 414 CB GLU A 27 8.130 -7.213 -4.539 1.00 0.55 C ATOM 415 CG GLU A 27 9.239 -6.253 -5.010 1.00 0.71 C ATOM 416 CD GLU A 27 10.513 -6.971 -5.446 1.00 1.52 C ATOM 417 OE1 GLU A 27 10.386 -8.039 -6.080 1.00 3.04 O ATOM 418 OE2 GLU A 27 11.597 -6.426 -5.142 1.00 1.88 O ATOM 0 H GLU A 27 6.609 -5.408 -5.294 1.00 0.39 H new ATOM 0 HA GLU A 27 7.543 -7.763 -6.531 1.00 0.42 H new ATOM 0 HB2 GLU A 27 7.663 -6.812 -3.639 1.00 0.55 H new ATOM 0 HB3 GLU A 27 8.573 -8.171 -4.268 1.00 0.55 H new ATOM 0 HG2 GLU A 27 8.864 -5.656 -5.841 1.00 0.71 H new ATOM 0 HG3 GLU A 27 9.478 -5.561 -4.203 1.00 0.71 H new ATOM 425 N ILE A 28 4.890 -8.243 -4.692 1.00 0.35 N ATOM 426 CA ILE A 28 3.903 -9.258 -4.342 1.00 0.33 C ATOM 427 C ILE A 28 3.348 -9.872 -5.632 1.00 0.31 C ATOM 428 O ILE A 28 2.912 -9.163 -6.533 1.00 0.52 O ATOM 429 CB ILE A 28 2.758 -8.661 -3.503 1.00 0.35 C ATOM 430 CG1 ILE A 28 3.244 -7.939 -2.232 1.00 0.37 C ATOM 431 CG2 ILE A 28 1.715 -9.730 -3.152 1.00 0.51 C ATOM 432 CD1 ILE A 28 2.171 -6.991 -1.683 1.00 1.33 C ATOM 0 H ILE A 28 4.587 -7.286 -4.513 1.00 0.35 H new ATOM 0 HA ILE A 28 4.386 -10.026 -3.738 1.00 0.33 H new ATOM 0 HB ILE A 28 2.291 -7.902 -4.130 1.00 0.35 H new ATOM 0 HG12 ILE A 28 3.506 -8.675 -1.471 1.00 0.37 H new ATOM 0 HG13 ILE A 28 4.150 -7.375 -2.456 1.00 0.37 H new ATOM 0 HG21 ILE A 28 0.918 -9.280 -2.559 1.00 0.51 H new ATOM 0 HG22 ILE A 28 1.296 -10.144 -4.069 1.00 0.51 H new ATOM 0 HG23 ILE A 28 2.189 -10.526 -2.578 1.00 0.51 H new ATOM 0 HD11 ILE A 28 2.546 -6.498 -0.786 1.00 1.33 H new ATOM 0 HD12 ILE A 28 1.929 -6.241 -2.436 1.00 1.33 H new ATOM 0 HD13 ILE A 28 1.275 -7.560 -1.436 1.00 1.33 H new ATOM 444 N GLU A 29 3.300 -11.199 -5.698 1.00 0.43 N ATOM 445 CA GLU A 29 2.805 -11.942 -6.843 1.00 0.50 C ATOM 446 C GLU A 29 1.280 -11.927 -6.942 1.00 0.80 C ATOM 447 O GLU A 29 0.706 -12.062 -8.018 1.00 2.04 O ATOM 448 CB GLU A 29 3.338 -13.373 -6.729 1.00 0.69 C ATOM 449 CG GLU A 29 4.769 -13.500 -7.262 1.00 0.73 C ATOM 450 CD GLU A 29 5.237 -14.949 -7.209 1.00 1.53 C ATOM 451 OE1 GLU A 29 5.309 -15.475 -6.078 1.00 3.01 O ATOM 452 OE2 GLU A 29 5.486 -15.510 -8.298 1.00 2.42 O ATOM 0 H GLU A 29 3.613 -11.799 -4.935 1.00 0.43 H new ATOM 0 HA GLU A 29 3.159 -11.468 -7.759 1.00 0.50 H new ATOM 0 HB2 GLU A 29 3.311 -13.687 -5.686 1.00 0.69 H new ATOM 0 HB3 GLU A 29 2.685 -14.048 -7.282 1.00 0.69 H new ATOM 0 HG2 GLU A 29 4.814 -13.136 -8.288 1.00 0.73 H new ATOM 0 HG3 GLU A 29 5.439 -12.874 -6.672 1.00 0.73 H new ATOM 459 N GLY A 30 0.628 -11.801 -5.793 1.00 0.71 N ATOM 460 CA GLY A 30 -0.820 -11.840 -5.676 1.00 0.77 C ATOM 461 C GLY A 30 -1.505 -10.621 -6.304 1.00 0.69 C ATOM 462 O GLY A 30 -2.657 -10.710 -6.726 1.00 0.86 O ATOM 0 H GLY A 30 1.102 -11.666 -4.900 1.00 0.71 H new ATOM 0 HA2 GLY A 30 -1.193 -12.746 -6.154 1.00 0.77 H new ATOM 0 HA3 GLY A 30 -1.092 -11.900 -4.622 1.00 0.77 H new ATOM 466 N VAL A 31 -0.846 -9.460 -6.331 1.00 0.53 N ATOM 467 CA VAL A 31 -1.407 -8.258 -6.914 1.00 0.48 C ATOM 468 C VAL A 31 -1.041 -8.196 -8.400 1.00 0.42 C ATOM 469 O VAL A 31 -0.183 -8.940 -8.866 1.00 0.53 O ATOM 470 CB VAL A 31 -0.914 -7.053 -6.098 1.00 0.54 C ATOM 471 CG1 VAL A 31 0.541 -6.697 -6.381 1.00 0.57 C ATOM 472 CG2 VAL A 31 -1.757 -5.813 -6.354 1.00 0.63 C ATOM 0 H VAL A 31 0.091 -9.336 -5.947 1.00 0.53 H new ATOM 0 HA VAL A 31 -2.496 -8.252 -6.872 1.00 0.48 H new ATOM 0 HB VAL A 31 -1.007 -7.364 -5.057 1.00 0.54 H new ATOM 0 HG11 VAL A 31 0.830 -5.838 -5.775 1.00 0.57 H new ATOM 0 HG12 VAL A 31 1.178 -7.546 -6.134 1.00 0.57 H new ATOM 0 HG13 VAL A 31 0.657 -6.451 -7.437 1.00 0.57 H new ATOM 0 HG21 VAL A 31 -1.375 -4.984 -5.758 1.00 0.63 H new ATOM 0 HG22 VAL A 31 -1.709 -5.552 -7.411 1.00 0.63 H new ATOM 0 HG23 VAL A 31 -2.792 -6.013 -6.076 1.00 0.63 H new ATOM 482 N THR A 32 -1.693 -7.305 -9.144 1.00 0.46 N ATOM 483 CA THR A 32 -1.387 -7.024 -10.534 1.00 0.48 C ATOM 484 C THR A 32 -1.111 -5.532 -10.658 1.00 0.46 C ATOM 485 O THR A 32 0.004 -5.151 -11.006 1.00 0.53 O ATOM 486 CB THR A 32 -2.532 -7.505 -11.437 1.00 0.49 C ATOM 487 OG1 THR A 32 -2.822 -8.854 -11.130 1.00 0.56 O ATOM 488 CG2 THR A 32 -2.169 -7.401 -12.920 1.00 0.57 C ATOM 0 H THR A 32 -2.467 -6.748 -8.782 1.00 0.46 H new ATOM 0 HA THR A 32 -0.500 -7.565 -10.864 1.00 0.48 H new ATOM 0 HB THR A 32 -3.397 -6.867 -11.255 1.00 0.49 H new ATOM 0 HG1 THR A 32 -3.554 -9.169 -11.701 1.00 0.56 H new ATOM 0 HG21 THR A 32 -3.006 -7.751 -13.525 1.00 0.57 H new ATOM 0 HG22 THR A 32 -1.950 -6.363 -13.169 1.00 0.57 H new ATOM 0 HG23 THR A 32 -1.292 -8.015 -13.124 1.00 0.57 H new ATOM 496 N GLU A 33 -2.105 -4.695 -10.335 1.00 0.43 N ATOM 497 CA GLU A 33 -1.945 -3.248 -10.396 1.00 0.54 C ATOM 498 C GLU A 33 -2.397 -2.639 -9.078 1.00 0.69 C ATOM 499 O GLU A 33 -3.585 -2.645 -8.774 1.00 1.43 O ATOM 500 CB GLU A 33 -2.757 -2.689 -11.567 1.00 0.62 C ATOM 501 CG GLU A 33 -2.057 -2.971 -12.903 1.00 0.66 C ATOM 502 CD GLU A 33 -1.412 -1.707 -13.460 1.00 1.27 C ATOM 503 OE1 GLU A 33 -0.468 -1.218 -12.801 1.00 2.68 O ATOM 504 OE2 GLU A 33 -1.901 -1.237 -14.508 1.00 1.73 O ATOM 0 H GLU A 33 -3.028 -5.002 -10.029 1.00 0.43 H new ATOM 0 HA GLU A 33 -0.897 -2.994 -10.556 1.00 0.54 H new ATOM 0 HB2 GLU A 33 -3.751 -3.136 -11.571 1.00 0.62 H new ATOM 0 HB3 GLU A 33 -2.891 -1.615 -11.442 1.00 0.62 H new ATOM 0 HG2 GLU A 33 -1.297 -3.740 -12.764 1.00 0.66 H new ATOM 0 HG3 GLU A 33 -2.779 -3.362 -13.620 1.00 0.66 H new ATOM 511 N ALA A 34 -1.465 -2.100 -8.294 1.00 0.42 N ATOM 512 CA ALA A 34 -1.789 -1.308 -7.121 1.00 0.43 C ATOM 513 C ALA A 34 -1.582 0.160 -7.468 1.00 0.50 C ATOM 514 O ALA A 34 -0.536 0.497 -8.024 1.00 0.48 O ATOM 515 CB ALA A 34 -0.897 -1.726 -5.955 1.00 0.49 C ATOM 0 H ALA A 34 -0.464 -2.204 -8.459 1.00 0.42 H new ATOM 0 HA ALA A 34 -2.825 -1.467 -6.822 1.00 0.43 H new ATOM 0 HB1 ALA A 34 -1.143 -1.129 -5.077 1.00 0.49 H new ATOM 0 HB2 ALA A 34 -1.058 -2.781 -5.734 1.00 0.49 H new ATOM 0 HB3 ALA A 34 0.148 -1.566 -6.221 1.00 0.49 H new ATOM 521 N ILE A 35 -2.554 1.023 -7.147 1.00 0.65 N ATOM 522 CA ILE A 35 -2.409 2.458 -7.380 1.00 0.71 C ATOM 523 C ILE A 35 -2.267 3.094 -6.007 1.00 0.61 C ATOM 524 O ILE A 35 -3.259 3.281 -5.297 1.00 0.56 O ATOM 525 CB ILE A 35 -3.570 3.040 -8.208 1.00 0.75 C ATOM 526 CG1 ILE A 35 -3.769 2.307 -9.548 1.00 0.88 C ATOM 527 CG2 ILE A 35 -3.356 4.545 -8.437 1.00 0.81 C ATOM 528 CD1 ILE A 35 -2.565 2.361 -10.496 1.00 1.72 C ATOM 0 H ILE A 35 -3.443 0.751 -6.728 1.00 0.65 H new ATOM 0 HA ILE A 35 -1.530 2.673 -7.988 1.00 0.71 H new ATOM 0 HB ILE A 35 -4.483 2.890 -7.632 1.00 0.75 H new ATOM 0 HG12 ILE A 35 -4.006 1.263 -9.343 1.00 0.88 H new ATOM 0 HG13 ILE A 35 -4.633 2.736 -10.056 1.00 0.88 H new ATOM 0 HG21 ILE A 35 -4.183 4.945 -9.023 1.00 0.81 H new ATOM 0 HG22 ILE A 35 -3.312 5.057 -7.476 1.00 0.81 H new ATOM 0 HG23 ILE A 35 -2.421 4.702 -8.975 1.00 0.81 H new ATOM 0 HD11 ILE A 35 -2.799 1.818 -11.412 1.00 1.72 H new ATOM 0 HD12 ILE A 35 -2.338 3.399 -10.737 1.00 1.72 H new ATOM 0 HD13 ILE A 35 -1.701 1.904 -10.014 1.00 1.72 H new ATOM 540 N VAL A 36 -1.023 3.361 -5.605 1.00 0.67 N ATOM 541 CA VAL A 36 -0.733 3.877 -4.286 1.00 0.65 C ATOM 542 C VAL A 36 -0.566 5.388 -4.364 1.00 0.68 C ATOM 543 O VAL A 36 0.089 5.884 -5.277 1.00 0.92 O ATOM 544 CB VAL A 36 0.470 3.150 -3.662 1.00 0.79 C ATOM 545 CG1 VAL A 36 0.621 1.706 -4.167 1.00 2.21 C ATOM 546 CG2 VAL A 36 1.790 3.921 -3.771 1.00 1.74 C ATOM 0 H VAL A 36 -0.198 3.223 -6.189 1.00 0.67 H new ATOM 0 HA VAL A 36 -1.567 3.680 -3.613 1.00 0.65 H new ATOM 0 HB VAL A 36 0.236 3.102 -2.599 1.00 0.79 H new ATOM 0 HG11 VAL A 36 1.486 1.243 -3.692 1.00 2.21 H new ATOM 0 HG12 VAL A 36 -0.276 1.138 -3.919 1.00 2.21 H new ATOM 0 HG13 VAL A 36 0.760 1.711 -5.248 1.00 2.21 H new ATOM 0 HG21 VAL A 36 2.589 3.342 -3.308 1.00 1.74 H new ATOM 0 HG22 VAL A 36 2.027 4.090 -4.821 1.00 1.74 H new ATOM 0 HG23 VAL A 36 1.695 4.880 -3.261 1.00 1.74 H new ATOM 556 N ASN A 37 -1.153 6.115 -3.411 1.00 0.60 N ATOM 557 CA ASN A 37 -0.917 7.545 -3.270 1.00 0.73 C ATOM 558 C ASN A 37 -0.135 7.788 -1.983 1.00 1.09 C ATOM 559 O ASN A 37 0.909 8.435 -2.014 1.00 2.66 O ATOM 560 CB ASN A 37 -2.239 8.317 -3.308 1.00 0.75 C ATOM 561 CG ASN A 37 -2.898 8.272 -4.685 1.00 0.87 C ATOM 562 OD1 ASN A 37 -2.892 9.255 -5.415 1.00 1.55 O ATOM 563 ND2 ASN A 37 -3.493 7.139 -5.049 1.00 1.70 N ATOM 0 H ASN A 37 -1.799 5.729 -2.723 1.00 0.60 H new ATOM 0 HA ASN A 37 -0.323 7.914 -4.106 1.00 0.73 H new ATOM 0 HB2 ASN A 37 -2.922 7.900 -2.567 1.00 0.75 H new ATOM 0 HB3 ASN A 37 -2.059 9.355 -3.028 1.00 0.75 H new ATOM 0 HD21 ASN A 37 -3.958 7.075 -5.955 1.00 1.70 H new ATOM 0 HD22 ASN A 37 -3.484 6.334 -4.423 1.00 1.70 H new ATOM 607 N SER A 41 -3.625 10.254 1.549 1.00 0.75 N ATOM 608 CA SER A 41 -4.558 9.713 0.572 1.00 1.26 C ATOM 609 C SER A 41 -4.826 8.234 0.871 1.00 0.80 C ATOM 610 O SER A 41 -5.349 7.910 1.935 1.00 0.80 O ATOM 611 CB SER A 41 -4.029 9.985 -0.846 1.00 2.36 C ATOM 612 OG SER A 41 -4.154 11.348 -1.197 1.00 2.85 O ATOM 0 HA SER A 41 -5.526 10.210 0.638 1.00 1.26 H new ATOM 0 HB2 SER A 41 -2.982 9.688 -0.907 1.00 2.36 H new ATOM 0 HB3 SER A 41 -4.577 9.373 -1.563 1.00 2.36 H new ATOM 0 HG SER A 41 -3.807 11.486 -2.103 1.00 2.85 H new ATOM 618 N LYS A 42 -4.534 7.329 -0.068 1.00 0.63 N ATOM 619 CA LYS A 42 -4.981 5.948 -0.003 1.00 0.41 C ATOM 620 C LYS A 42 -4.094 5.047 -0.858 1.00 0.37 C ATOM 621 O LYS A 42 -3.156 5.527 -1.504 1.00 0.55 O ATOM 622 CB LYS A 42 -6.480 5.877 -0.352 1.00 0.65 C ATOM 623 CG LYS A 42 -6.864 6.460 -1.722 1.00 1.01 C ATOM 624 CD LYS A 42 -8.279 7.062 -1.680 1.00 1.64 C ATOM 625 CE LYS A 42 -9.352 6.007 -1.351 1.00 2.90 C ATOM 626 NZ LYS A 42 -10.674 6.578 -1.035 1.00 3.83 N ATOM 0 H LYS A 42 -3.978 7.542 -0.896 1.00 0.63 H new ATOM 0 HA LYS A 42 -4.878 5.565 1.012 1.00 0.41 H new ATOM 0 HB2 LYS A 42 -6.795 4.834 -0.318 1.00 0.65 H new ATOM 0 HB3 LYS A 42 -7.041 6.405 0.419 1.00 0.65 H new ATOM 0 HG2 LYS A 42 -6.146 7.227 -2.010 1.00 1.01 H new ATOM 0 HG3 LYS A 42 -6.818 5.679 -2.481 1.00 1.01 H new ATOM 0 HD2 LYS A 42 -8.312 7.856 -0.934 1.00 1.64 H new ATOM 0 HD3 LYS A 42 -8.506 7.520 -2.643 1.00 1.64 H new ATOM 0 HE2 LYS A 42 -9.453 5.329 -2.199 1.00 2.90 H new ATOM 0 HE3 LYS A 42 -9.013 5.410 -0.504 1.00 2.90 H new ATOM 0 HZ1 LYS A 42 -11.278 5.843 -0.615 1.00 3.83 H new ATOM 0 HZ2 LYS A 42 -10.562 7.361 -0.360 1.00 3.83 H new ATOM 0 HZ3 LYS A 42 -11.116 6.933 -1.907 1.00 3.83 H new ATOM 640 N ILE A 43 -4.401 3.748 -0.833 1.00 0.26 N ATOM 641 CA ILE A 43 -3.696 2.701 -1.553 1.00 0.24 C ATOM 642 C ILE A 43 -4.734 1.751 -2.160 1.00 0.19 C ATOM 643 O ILE A 43 -5.463 1.077 -1.432 1.00 0.18 O ATOM 644 CB ILE A 43 -2.654 2.053 -0.610 1.00 0.27 C ATOM 645 CG1 ILE A 43 -1.767 0.952 -1.226 1.00 0.32 C ATOM 646 CG2 ILE A 43 -3.235 1.583 0.727 1.00 0.28 C ATOM 647 CD1 ILE A 43 -2.445 -0.386 -1.515 1.00 0.75 C ATOM 0 H ILE A 43 -5.182 3.388 -0.285 1.00 0.26 H new ATOM 0 HA ILE A 43 -3.115 3.079 -2.394 1.00 0.24 H new ATOM 0 HB ILE A 43 -1.987 2.894 -0.420 1.00 0.27 H new ATOM 0 HG12 ILE A 43 -1.350 1.332 -2.159 1.00 0.32 H new ATOM 0 HG13 ILE A 43 -0.929 0.772 -0.552 1.00 0.32 H new ATOM 0 HG21 ILE A 43 -2.444 1.140 1.332 1.00 0.28 H new ATOM 0 HG22 ILE A 43 -3.664 2.434 1.256 1.00 0.28 H new ATOM 0 HG23 ILE A 43 -4.011 0.840 0.545 1.00 0.28 H new ATOM 0 HD11 ILE A 43 -1.719 -1.076 -1.946 1.00 0.75 H new ATOM 0 HD12 ILE A 43 -2.837 -0.803 -0.587 1.00 0.75 H new ATOM 0 HD13 ILE A 43 -3.264 -0.235 -2.219 1.00 0.75 H new ATOM 659 N THR A 44 -4.845 1.741 -3.495 1.00 0.25 N ATOM 660 CA THR A 44 -5.646 0.770 -4.233 1.00 0.30 C ATOM 661 C THR A 44 -4.784 -0.428 -4.576 1.00 0.29 C ATOM 662 O THR A 44 -3.618 -0.267 -4.928 1.00 0.32 O ATOM 663 CB THR A 44 -6.224 1.390 -5.513 1.00 0.44 C ATOM 664 OG1 THR A 44 -6.939 2.532 -5.141 1.00 0.48 O ATOM 665 CG2 THR A 44 -7.152 0.453 -6.292 1.00 0.55 C ATOM 0 H THR A 44 -4.373 2.417 -4.095 1.00 0.25 H new ATOM 0 HA THR A 44 -6.482 0.456 -3.608 1.00 0.30 H new ATOM 0 HB THR A 44 -5.390 1.614 -6.178 1.00 0.44 H new ATOM 0 HG1 THR A 44 -7.321 2.953 -5.939 1.00 0.48 H new ATOM 0 HG21 THR A 44 -7.520 0.963 -7.182 1.00 0.55 H new ATOM 0 HG22 THR A 44 -6.602 -0.441 -6.587 1.00 0.55 H new ATOM 0 HG23 THR A 44 -7.995 0.170 -5.662 1.00 0.55 H new ATOM 673 N VAL A 45 -5.386 -1.607 -4.498 1.00 0.30 N ATOM 674 CA VAL A 45 -4.844 -2.888 -4.880 1.00 0.30 C ATOM 675 C VAL A 45 -5.796 -3.425 -5.947 1.00 0.31 C ATOM 676 O VAL A 45 -7.016 -3.407 -5.767 1.00 0.38 O ATOM 677 CB VAL A 45 -4.839 -3.781 -3.631 1.00 0.40 C ATOM 678 CG1 VAL A 45 -4.434 -5.229 -3.917 1.00 0.44 C ATOM 679 CG2 VAL A 45 -3.908 -3.224 -2.548 1.00 0.81 C ATOM 0 H VAL A 45 -6.337 -1.690 -4.138 1.00 0.30 H new ATOM 0 HA VAL A 45 -3.826 -2.842 -5.268 1.00 0.30 H new ATOM 0 HB VAL A 45 -5.872 -3.780 -3.282 1.00 0.40 H new ATOM 0 HG11 VAL A 45 -4.452 -5.802 -2.990 1.00 0.44 H new ATOM 0 HG12 VAL A 45 -5.133 -5.668 -4.629 1.00 0.44 H new ATOM 0 HG13 VAL A 45 -3.428 -5.249 -4.336 1.00 0.44 H new ATOM 0 HG21 VAL A 45 -3.928 -3.880 -1.678 1.00 0.81 H new ATOM 0 HG22 VAL A 45 -2.891 -3.168 -2.936 1.00 0.81 H new ATOM 0 HG23 VAL A 45 -4.242 -2.227 -2.259 1.00 0.81 H new ATOM 689 N THR A 46 -5.281 -3.873 -7.087 1.00 0.42 N ATOM 690 CA THR A 46 -6.019 -4.701 -8.018 1.00 0.39 C ATOM 691 C THR A 46 -5.108 -5.830 -8.411 1.00 0.40 C ATOM 692 O THR A 46 -3.902 -5.664 -8.553 1.00 0.71 O ATOM 693 CB THR A 46 -6.508 -3.896 -9.232 1.00 0.60 C ATOM 694 OG1 THR A 46 -7.461 -3.031 -8.683 1.00 0.78 O ATOM 695 CG2 THR A 46 -7.169 -4.745 -10.325 1.00 0.72 C ATOM 0 H THR A 46 -4.329 -3.666 -7.389 1.00 0.42 H new ATOM 0 HA THR A 46 -6.924 -5.092 -7.554 1.00 0.39 H new ATOM 0 HB THR A 46 -5.668 -3.410 -9.729 1.00 0.60 H new ATOM 0 HG1 THR A 46 -7.512 -3.173 -7.715 1.00 0.78 H new ATOM 0 HG21 THR A 46 -7.485 -4.100 -11.145 1.00 0.72 H new ATOM 0 HG22 THR A 46 -6.455 -5.480 -10.696 1.00 0.72 H new ATOM 0 HG23 THR A 46 -8.037 -5.258 -9.912 1.00 0.72 H new ATOM 703 N GLY A 47 -5.707 -6.991 -8.557 1.00 0.44 N ATOM 704 CA GLY A 47 -5.043 -8.175 -9.013 1.00 0.44 C ATOM 705 C GLY A 47 -5.808 -9.306 -8.356 1.00 0.43 C ATOM 706 O GLY A 47 -6.944 -9.574 -8.737 1.00 0.53 O ATOM 0 H GLY A 47 -6.696 -7.133 -8.354 1.00 0.44 H new ATOM 0 HA2 GLY A 47 -5.071 -8.254 -10.100 1.00 0.44 H new ATOM 0 HA3 GLY A 47 -3.993 -8.181 -8.720 1.00 0.44 H new ATOM 710 N GLU A 48 -5.231 -9.870 -7.295 1.00 0.39 N ATOM 711 CA GLU A 48 -5.839 -10.940 -6.524 1.00 0.43 C ATOM 712 C GLU A 48 -5.205 -11.040 -5.124 1.00 0.43 C ATOM 713 O GLU A 48 -4.906 -12.133 -4.642 1.00 0.56 O ATOM 714 CB GLU A 48 -5.739 -12.244 -7.339 1.00 0.54 C ATOM 715 CG GLU A 48 -7.041 -13.038 -7.254 1.00 0.92 C ATOM 716 CD GLU A 48 -6.945 -14.336 -8.039 1.00 1.67 C ATOM 717 OE1 GLU A 48 -6.734 -14.267 -9.265 1.00 3.10 O ATOM 718 OE2 GLU A 48 -7.075 -15.382 -7.367 1.00 2.03 O ATOM 0 H GLU A 48 -4.315 -9.588 -6.947 1.00 0.39 H new ATOM 0 HA GLU A 48 -6.895 -10.734 -6.346 1.00 0.43 H new ATOM 0 HB2 GLU A 48 -5.517 -12.011 -8.380 1.00 0.54 H new ATOM 0 HB3 GLU A 48 -4.913 -12.850 -6.965 1.00 0.54 H new ATOM 0 HG2 GLU A 48 -7.269 -13.257 -6.211 1.00 0.92 H new ATOM 0 HG3 GLU A 48 -7.863 -12.436 -7.641 1.00 0.92 H new ATOM 725 N ALA A 49 -5.027 -9.898 -4.447 1.00 0.41 N ATOM 726 CA ALA A 49 -4.493 -9.828 -3.087 1.00 0.42 C ATOM 727 C ALA A 49 -5.168 -8.711 -2.286 1.00 0.37 C ATOM 728 O ALA A 49 -5.978 -7.965 -2.833 1.00 0.39 O ATOM 729 CB ALA A 49 -2.976 -9.622 -3.143 1.00 0.51 C ATOM 0 H ALA A 49 -5.255 -8.984 -4.838 1.00 0.41 H new ATOM 0 HA ALA A 49 -4.705 -10.768 -2.577 1.00 0.42 H new ATOM 0 HB1 ALA A 49 -2.578 -9.570 -2.130 1.00 0.51 H new ATOM 0 HB2 ALA A 49 -2.515 -10.456 -3.671 1.00 0.51 H new ATOM 0 HB3 ALA A 49 -2.754 -8.693 -3.668 1.00 0.51 H new ATOM 735 N SER A 50 -4.812 -8.606 -1.000 1.00 0.40 N ATOM 736 CA SER A 50 -5.377 -7.675 -0.028 1.00 0.41 C ATOM 737 C SER A 50 -4.273 -6.852 0.640 1.00 0.38 C ATOM 738 O SER A 50 -3.101 -7.229 0.570 1.00 0.39 O ATOM 739 CB SER A 50 -6.110 -8.481 1.050 1.00 0.44 C ATOM 740 OG SER A 50 -7.270 -9.078 0.504 1.00 0.58 O ATOM 0 H SER A 50 -4.087 -9.198 -0.594 1.00 0.40 H new ATOM 0 HA SER A 50 -6.059 -6.997 -0.541 1.00 0.41 H new ATOM 0 HB2 SER A 50 -5.450 -9.250 1.452 1.00 0.44 H new ATOM 0 HB3 SER A 50 -6.383 -7.829 1.880 1.00 0.44 H new ATOM 0 HG SER A 50 -7.731 -9.592 1.199 1.00 0.58 H new ATOM 746 N ILE A 51 -4.653 -5.773 1.347 1.00 0.38 N ATOM 747 CA ILE A 51 -3.705 -4.918 2.064 1.00 0.32 C ATOM 748 C ILE A 51 -2.763 -5.738 2.928 1.00 0.31 C ATOM 749 O ILE A 51 -1.599 -5.403 2.944 1.00 0.36 O ATOM 750 CB ILE A 51 -4.368 -3.773 2.865 1.00 0.34 C ATOM 751 CG1 ILE A 51 -3.435 -2.577 3.136 1.00 0.39 C ATOM 752 CG2 ILE A 51 -5.024 -4.243 4.170 1.00 0.41 C ATOM 753 CD1 ILE A 51 -2.572 -2.705 4.396 1.00 2.52 C ATOM 0 H ILE A 51 -5.624 -5.474 1.434 1.00 0.38 H new ATOM 0 HA ILE A 51 -3.116 -4.422 1.292 1.00 0.32 H new ATOM 0 HB ILE A 51 -5.158 -3.421 2.202 1.00 0.34 H new ATOM 0 HG12 ILE A 51 -2.779 -2.444 2.276 1.00 0.39 H new ATOM 0 HG13 ILE A 51 -4.040 -1.674 3.218 1.00 0.39 H new ATOM 0 HG21 ILE A 51 -5.469 -3.390 4.681 1.00 0.41 H new ATOM 0 HG22 ILE A 51 -5.799 -4.976 3.944 1.00 0.41 H new ATOM 0 HG23 ILE A 51 -4.270 -4.698 4.813 1.00 0.41 H new ATOM 0 HD11 ILE A 51 -1.950 -1.817 4.503 1.00 2.52 H new ATOM 0 HD12 ILE A 51 -3.216 -2.804 5.270 1.00 2.52 H new ATOM 0 HD13 ILE A 51 -1.936 -3.586 4.313 1.00 2.52 H new ATOM 765 N GLN A 52 -3.223 -6.793 3.610 1.00 0.32 N ATOM 766 CA GLN A 52 -2.433 -7.625 4.522 1.00 0.32 C ATOM 767 C GLN A 52 -0.945 -7.694 4.143 1.00 0.26 C ATOM 768 O GLN A 52 -0.061 -7.385 4.942 1.00 0.33 O ATOM 769 CB GLN A 52 -3.040 -9.037 4.541 1.00 0.40 C ATOM 770 CG GLN A 52 -4.407 -9.108 5.243 1.00 0.57 C ATOM 771 CD GLN A 52 -4.309 -8.977 6.761 1.00 1.45 C ATOM 772 OE1 GLN A 52 -3.223 -8.938 7.327 1.00 2.47 O ATOM 773 NE2 GLN A 52 -5.449 -8.925 7.443 1.00 2.23 N ATOM 0 H GLN A 52 -4.193 -7.102 3.538 1.00 0.32 H new ATOM 0 HA GLN A 52 -2.472 -7.168 5.511 1.00 0.32 H new ATOM 0 HB2 GLN A 52 -3.148 -9.391 3.516 1.00 0.40 H new ATOM 0 HB3 GLN A 52 -2.348 -9.715 5.041 1.00 0.40 H new ATOM 0 HG2 GLN A 52 -5.049 -8.316 4.857 1.00 0.57 H new ATOM 0 HG3 GLN A 52 -4.887 -10.055 4.996 1.00 0.57 H new ATOM 0 HE21 GLN A 52 -6.341 -8.959 6.949 1.00 2.23 H new ATOM 0 HE22 GLN A 52 -5.432 -8.851 8.460 1.00 2.23 H new ATOM 782 N GLN A 53 -0.670 -8.064 2.891 1.00 0.24 N ATOM 783 CA GLN A 53 0.702 -8.159 2.399 1.00 0.33 C ATOM 784 C GLN A 53 1.398 -6.787 2.342 1.00 0.28 C ATOM 785 O GLN A 53 2.545 -6.633 2.760 1.00 0.34 O ATOM 786 CB GLN A 53 0.712 -8.858 1.044 1.00 0.49 C ATOM 787 CG GLN A 53 0.178 -10.288 1.207 1.00 0.69 C ATOM 788 CD GLN A 53 0.732 -11.253 0.168 1.00 1.04 C ATOM 789 OE1 GLN A 53 1.829 -11.090 -0.349 1.00 2.21 O ATOM 790 NE2 GLN A 53 -0.029 -12.298 -0.123 1.00 1.15 N ATOM 0 H GLN A 53 -1.381 -8.303 2.200 1.00 0.24 H new ATOM 0 HA GLN A 53 1.279 -8.756 3.105 1.00 0.33 H new ATOM 0 HB2 GLN A 53 0.097 -8.307 0.333 1.00 0.49 H new ATOM 0 HB3 GLN A 53 1.724 -8.879 0.640 1.00 0.49 H new ATOM 0 HG2 GLN A 53 0.429 -10.652 2.203 1.00 0.69 H new ATOM 0 HG3 GLN A 53 -0.910 -10.274 1.138 1.00 0.69 H new ATOM 0 HE21 GLN A 53 -0.939 -12.407 0.325 1.00 1.15 H new ATOM 0 HE22 GLN A 53 0.295 -12.994 -0.795 1.00 1.15 H new ATOM 799 N VAL A 54 0.692 -5.778 1.835 1.00 0.25 N ATOM 800 CA VAL A 54 1.109 -4.383 1.863 1.00 0.24 C ATOM 801 C VAL A 54 1.335 -3.908 3.305 1.00 0.29 C ATOM 802 O VAL A 54 2.247 -3.124 3.547 1.00 0.34 O ATOM 803 CB VAL A 54 0.079 -3.486 1.144 1.00 0.24 C ATOM 804 CG1 VAL A 54 0.644 -2.073 0.945 1.00 0.27 C ATOM 805 CG2 VAL A 54 -0.386 -4.110 -0.182 1.00 0.27 C ATOM 0 H VAL A 54 -0.211 -5.915 1.381 1.00 0.25 H new ATOM 0 HA VAL A 54 2.056 -4.304 1.329 1.00 0.24 H new ATOM 0 HB VAL A 54 -0.804 -3.406 1.778 1.00 0.24 H new ATOM 0 HG11 VAL A 54 -0.095 -1.454 0.437 1.00 0.27 H new ATOM 0 HG12 VAL A 54 0.879 -1.635 1.915 1.00 0.27 H new ATOM 0 HG13 VAL A 54 1.550 -2.125 0.342 1.00 0.27 H new ATOM 0 HG21 VAL A 54 -1.110 -3.451 -0.660 1.00 0.27 H new ATOM 0 HG22 VAL A 54 0.472 -4.245 -0.841 1.00 0.27 H new ATOM 0 HG23 VAL A 54 -0.849 -5.077 0.014 1.00 0.27 H new ATOM 815 N GLU A 55 0.522 -4.366 4.265 1.00 0.35 N ATOM 816 CA GLU A 55 0.714 -4.060 5.676 1.00 0.39 C ATOM 817 C GLU A 55 2.084 -4.598 6.094 1.00 0.28 C ATOM 818 O GLU A 55 2.945 -3.864 6.580 1.00 0.24 O ATOM 819 CB GLU A 55 -0.387 -4.666 6.564 1.00 0.56 C ATOM 820 CG GLU A 55 -0.636 -3.739 7.760 1.00 0.57 C ATOM 821 CD GLU A 55 -1.495 -4.419 8.814 1.00 1.61 C ATOM 822 OE1 GLU A 55 -0.904 -5.174 9.615 1.00 2.43 O ATOM 823 OE2 GLU A 55 -2.721 -4.183 8.784 1.00 2.77 O ATOM 0 H GLU A 55 -0.286 -4.959 4.078 1.00 0.35 H new ATOM 0 HA GLU A 55 0.660 -2.980 5.810 1.00 0.39 H new ATOM 0 HB2 GLU A 55 -1.305 -4.794 5.990 1.00 0.56 H new ATOM 0 HB3 GLU A 55 -0.088 -5.655 6.911 1.00 0.56 H new ATOM 0 HG2 GLU A 55 0.317 -3.444 8.199 1.00 0.57 H new ATOM 0 HG3 GLU A 55 -1.127 -2.827 7.420 1.00 0.57 H new ATOM 830 N GLN A 56 2.281 -5.900 5.857 1.00 0.32 N ATOM 831 CA GLN A 56 3.498 -6.617 6.179 1.00 0.36 C ATOM 832 C GLN A 56 4.717 -5.895 5.595 1.00 0.36 C ATOM 833 O GLN A 56 5.716 -5.715 6.283 1.00 0.47 O ATOM 834 CB GLN A 56 3.363 -8.056 5.661 1.00 0.42 C ATOM 835 CG GLN A 56 4.348 -9.014 6.327 1.00 0.60 C ATOM 836 CD GLN A 56 3.959 -9.332 7.769 1.00 2.49 C ATOM 837 OE1 GLN A 56 3.024 -10.088 8.010 1.00 3.98 O ATOM 838 NE2 GLN A 56 4.671 -8.771 8.742 1.00 3.27 N ATOM 0 H GLN A 56 1.572 -6.491 5.423 1.00 0.32 H new ATOM 0 HA GLN A 56 3.650 -6.650 7.258 1.00 0.36 H new ATOM 0 HB2 GLN A 56 2.346 -8.407 5.835 1.00 0.42 H new ATOM 0 HB3 GLN A 56 3.524 -8.067 4.583 1.00 0.42 H new ATOM 0 HG2 GLN A 56 4.396 -9.939 5.753 1.00 0.60 H new ATOM 0 HG3 GLN A 56 5.346 -8.576 6.310 1.00 0.60 H new ATOM 0 HE21 GLN A 56 5.444 -8.146 8.513 1.00 3.27 H new ATOM 0 HE22 GLN A 56 4.444 -8.966 9.717 1.00 3.27 H new ATOM 847 N ALA A 57 4.629 -5.456 4.336 1.00 0.33 N ATOM 848 CA ALA A 57 5.623 -4.601 3.711 1.00 0.36 C ATOM 849 C ALA A 57 5.796 -3.290 4.496 1.00 0.32 C ATOM 850 O ALA A 57 6.901 -2.942 4.912 1.00 0.39 O ATOM 851 CB ALA A 57 5.186 -4.354 2.263 1.00 0.44 C ATOM 0 H ALA A 57 3.851 -5.692 3.720 1.00 0.33 H new ATOM 0 HA ALA A 57 6.599 -5.085 3.716 1.00 0.36 H new ATOM 0 HB1 ALA A 57 5.915 -3.713 1.767 1.00 0.44 H new ATOM 0 HB2 ALA A 57 5.121 -5.306 1.735 1.00 0.44 H new ATOM 0 HB3 ALA A 57 4.211 -3.867 2.255 1.00 0.44 H new ATOM 857 N GLY A 58 4.697 -2.561 4.705 1.00 0.23 N ATOM 858 CA GLY A 58 4.655 -1.257 5.345 1.00 0.24 C ATOM 859 C GLY A 58 5.177 -1.268 6.775 1.00 0.25 C ATOM 860 O GLY A 58 5.509 -0.212 7.318 1.00 0.27 O ATOM 0 H GLY A 58 3.773 -2.884 4.417 1.00 0.23 H new ATOM 0 HA2 GLY A 58 5.243 -0.553 4.757 1.00 0.24 H new ATOM 0 HA3 GLY A 58 3.628 -0.893 5.344 1.00 0.24 H new ATOM 864 N ALA A 59 5.294 -2.456 7.376 1.00 0.36 N ATOM 865 CA ALA A 59 6.052 -2.675 8.597 1.00 0.40 C ATOM 866 C ALA A 59 7.411 -1.968 8.584 1.00 0.38 C ATOM 867 O ALA A 59 7.908 -1.649 9.659 1.00 0.44 O ATOM 868 CB ALA A 59 6.234 -4.171 8.856 1.00 0.54 C ATOM 0 H ALA A 59 4.854 -3.303 7.016 1.00 0.36 H new ATOM 0 HA ALA A 59 5.472 -2.237 9.409 1.00 0.40 H new ATOM 0 HB1 ALA A 59 6.804 -4.315 9.774 1.00 0.54 H new ATOM 0 HB2 ALA A 59 5.257 -4.644 8.957 1.00 0.54 H new ATOM 0 HB3 ALA A 59 6.771 -4.622 8.022 1.00 0.54 H new ATOM 874 N PHE A 60 8.009 -1.687 7.414 1.00 0.36 N ATOM 875 CA PHE A 60 9.223 -0.874 7.357 1.00 0.41 C ATOM 876 C PHE A 60 9.089 0.457 8.119 1.00 0.41 C ATOM 877 O PHE A 60 10.036 0.860 8.788 1.00 0.56 O ATOM 878 CB PHE A 60 9.739 -0.694 5.917 1.00 0.44 C ATOM 879 CG PHE A 60 8.863 0.067 4.930 1.00 0.43 C ATOM 880 CD1 PHE A 60 8.711 1.462 5.048 1.00 1.59 C ATOM 881 CD2 PHE A 60 8.374 -0.576 3.775 1.00 1.85 C ATOM 882 CE1 PHE A 60 7.952 2.180 4.107 1.00 1.60 C ATOM 883 CE2 PHE A 60 7.663 0.149 2.803 1.00 1.88 C ATOM 884 CZ PHE A 60 7.449 1.527 2.971 1.00 0.55 C ATOM 0 H PHE A 60 7.672 -2.009 6.507 1.00 0.36 H new ATOM 0 HA PHE A 60 9.992 -1.436 7.887 1.00 0.41 H new ATOM 0 HB2 PHE A 60 10.702 -0.185 5.969 1.00 0.44 H new ATOM 0 HB3 PHE A 60 9.924 -1.685 5.503 1.00 0.44 H new ATOM 0 HD1 PHE A 60 9.181 1.985 5.868 1.00 1.59 H new ATOM 0 HD2 PHE A 60 8.547 -1.633 3.636 1.00 1.85 H new ATOM 0 HE1 PHE A 60 7.757 3.231 4.258 1.00 1.60 H new ATOM 0 HE2 PHE A 60 7.281 -0.354 1.927 1.00 1.88 H new ATOM 0 HZ PHE A 60 6.898 2.083 2.227 1.00 0.55 H new ATOM 894 N GLU A 61 7.933 1.129 8.024 1.00 0.31 N ATOM 895 CA GLU A 61 7.631 2.363 8.758 1.00 0.36 C ATOM 896 C GLU A 61 6.550 2.141 9.828 1.00 0.43 C ATOM 897 O GLU A 61 6.348 3.010 10.670 1.00 0.67 O ATOM 898 CB GLU A 61 7.191 3.474 7.791 1.00 0.44 C ATOM 899 CG GLU A 61 8.295 4.465 7.396 1.00 0.91 C ATOM 900 CD GLU A 61 7.701 5.641 6.624 1.00 1.42 C ATOM 901 OE1 GLU A 61 6.825 5.372 5.771 1.00 2.92 O ATOM 902 OE2 GLU A 61 8.111 6.784 6.921 1.00 1.99 O ATOM 0 H GLU A 61 7.168 0.823 7.423 1.00 0.31 H new ATOM 0 HA GLU A 61 8.546 2.670 9.264 1.00 0.36 H new ATOM 0 HB2 GLU A 61 6.797 3.012 6.886 1.00 0.44 H new ATOM 0 HB3 GLU A 61 6.372 4.029 8.248 1.00 0.44 H new ATOM 0 HG2 GLU A 61 8.804 4.828 8.289 1.00 0.91 H new ATOM 0 HG3 GLU A 61 9.044 3.961 6.785 1.00 0.91 H new ATOM 909 N HIS A 62 5.848 1.002 9.790 1.00 0.30 N ATOM 910 CA HIS A 62 4.762 0.647 10.701 1.00 0.31 C ATOM 911 C HIS A 62 3.486 1.414 10.325 1.00 0.31 C ATOM 912 O HIS A 62 2.846 2.024 11.180 1.00 0.41 O ATOM 913 CB HIS A 62 5.140 0.850 12.186 1.00 0.38 C ATOM 914 CG HIS A 62 6.555 0.498 12.585 1.00 0.40 C ATOM 915 ND1 HIS A 62 7.366 -0.460 12.021 1.00 0.47 N ATOM 916 CD2 HIS A 62 7.299 1.150 13.533 1.00 0.66 C ATOM 917 CE1 HIS A 62 8.565 -0.387 12.621 1.00 0.73 C ATOM 918 NE2 HIS A 62 8.572 0.573 13.558 1.00 0.88 N ATOM 0 H HIS A 62 6.031 0.277 9.096 1.00 0.30 H new ATOM 0 HA HIS A 62 4.571 -0.420 10.588 1.00 0.31 H new ATOM 0 HB2 HIS A 62 4.966 1.895 12.441 1.00 0.38 H new ATOM 0 HB3 HIS A 62 4.458 0.256 12.794 1.00 0.38 H new ATOM 0 HD1 HIS A 62 7.103 -1.109 11.280 1.00 0.47 H new ATOM 0 HD2 HIS A 62 6.961 1.967 14.153 1.00 0.66 H new ATOM 0 HE1 HIS A 62 9.410 -1.016 12.382 1.00 0.73 H new ATOM 926 N LEU A 63 3.108 1.401 9.041 1.00 0.32 N ATOM 927 CA LEU A 63 1.921 2.135 8.606 1.00 0.35 C ATOM 928 C LEU A 63 0.640 1.532 9.178 1.00 0.36 C ATOM 929 O LEU A 63 0.623 0.361 9.552 1.00 0.55 O ATOM 930 CB LEU A 63 1.847 2.170 7.075 1.00 0.41 C ATOM 931 CG LEU A 63 2.586 3.369 6.473 1.00 0.40 C ATOM 932 CD1 LEU A 63 1.982 4.693 6.947 1.00 1.35 C ATOM 933 CD2 LEU A 63 4.085 3.349 6.767 1.00 1.20 C ATOM 0 H LEU A 63 3.598 0.900 8.300 1.00 0.32 H new ATOM 0 HA LEU A 63 2.009 3.153 8.986 1.00 0.35 H new ATOM 0 HB2 LEU A 63 2.271 1.249 6.674 1.00 0.41 H new ATOM 0 HB3 LEU A 63 0.802 2.201 6.767 1.00 0.41 H new ATOM 0 HG LEU A 63 2.460 3.286 5.393 1.00 0.40 H new ATOM 0 HD11 LEU A 63 2.530 5.523 6.501 1.00 1.35 H new ATOM 0 HD12 LEU A 63 0.936 4.745 6.645 1.00 1.35 H new ATOM 0 HD13 LEU A 63 2.049 4.755 8.033 1.00 1.35 H new ATOM 0 HD21 LEU A 63 4.556 4.222 6.316 1.00 1.20 H new ATOM 0 HD22 LEU A 63 4.245 3.367 7.845 1.00 1.20 H new ATOM 0 HD23 LEU A 63 4.525 2.443 6.350 1.00 1.20 H new ATOM 945 N LYS A 64 -0.445 2.321 9.208 1.00 0.35 N ATOM 946 CA LYS A 64 -1.755 1.852 9.607 1.00 0.37 C ATOM 947 C LYS A 64 -2.699 2.167 8.449 1.00 0.52 C ATOM 948 O LYS A 64 -2.891 3.337 8.118 1.00 1.07 O ATOM 949 CB LYS A 64 -2.135 2.455 10.973 1.00 0.38 C ATOM 950 CG LYS A 64 -1.928 3.963 11.204 1.00 0.43 C ATOM 951 CD LYS A 64 -3.128 4.797 10.740 1.00 1.73 C ATOM 952 CE LYS A 64 -3.393 5.967 11.721 1.00 2.52 C ATOM 953 NZ LYS A 64 -4.572 6.812 11.405 1.00 4.43 N ATOM 0 H LYS A 64 -0.424 3.308 8.952 1.00 0.35 H new ATOM 0 HA LYS A 64 -1.802 0.777 9.779 1.00 0.37 H new ATOM 0 HB2 LYS A 64 -3.188 2.236 11.148 1.00 0.38 H new ATOM 0 HB3 LYS A 64 -1.568 1.924 11.737 1.00 0.38 H new ATOM 0 HG2 LYS A 64 -1.752 4.144 12.264 1.00 0.43 H new ATOM 0 HG3 LYS A 64 -1.035 4.290 10.672 1.00 0.43 H new ATOM 0 HD2 LYS A 64 -2.940 5.189 9.741 1.00 1.73 H new ATOM 0 HD3 LYS A 64 -4.013 4.164 10.673 1.00 1.73 H new ATOM 0 HE2 LYS A 64 -3.520 5.556 12.723 1.00 2.52 H new ATOM 0 HE3 LYS A 64 -2.508 6.603 11.747 1.00 2.52 H new ATOM 0 HZ1 LYS A 64 -4.265 7.794 11.252 1.00 4.43 H new ATOM 0 HZ2 LYS A 64 -5.034 6.456 10.544 1.00 4.43 H new ATOM 0 HZ3 LYS A 64 -5.245 6.779 12.197 1.00 4.43 H new ATOM 967 N ILE A 65 -3.209 1.125 7.779 1.00 0.28 N ATOM 968 CA ILE A 65 -4.093 1.259 6.629 1.00 0.32 C ATOM 969 C ILE A 65 -5.443 0.631 6.978 1.00 0.37 C ATOM 970 O ILE A 65 -5.490 -0.481 7.495 1.00 0.52 O ATOM 971 CB ILE A 65 -3.483 0.654 5.347 1.00 0.43 C ATOM 972 CG1 ILE A 65 -1.948 0.787 5.283 1.00 0.40 C ATOM 973 CG2 ILE A 65 -4.164 1.276 4.126 1.00 0.55 C ATOM 974 CD1 ILE A 65 -1.319 0.687 3.886 1.00 0.67 C ATOM 0 H ILE A 65 -3.013 0.156 8.029 1.00 0.28 H new ATOM 0 HA ILE A 65 -4.234 2.317 6.408 1.00 0.32 H new ATOM 0 HB ILE A 65 -3.671 -0.420 5.358 1.00 0.43 H new ATOM 0 HG12 ILE A 65 -1.668 1.747 5.717 1.00 0.40 H new ATOM 0 HG13 ILE A 65 -1.510 0.013 5.913 1.00 0.40 H new ATOM 0 HG21 ILE A 65 -3.738 0.853 3.217 1.00 0.55 H new ATOM 0 HG22 ILE A 65 -5.233 1.064 4.158 1.00 0.55 H new ATOM 0 HG23 ILE A 65 -4.007 2.355 4.132 1.00 0.55 H new ATOM 0 HD11 ILE A 65 -0.237 0.795 3.965 1.00 0.67 H new ATOM 0 HD12 ILE A 65 -1.556 -0.283 3.449 1.00 0.67 H new ATOM 0 HD13 ILE A 65 -1.717 1.478 3.250 1.00 0.67 H new ATOM 986 N ILE A 66 -6.533 1.356 6.723 1.00 0.38 N ATOM 987 CA ILE A 66 -7.887 0.986 7.095 1.00 0.45 C ATOM 988 C ILE A 66 -8.653 0.595 5.826 1.00 0.34 C ATOM 989 O ILE A 66 -8.687 1.385 4.877 1.00 0.32 O ATOM 990 CB ILE A 66 -8.558 2.180 7.804 1.00 0.65 C ATOM 991 CG1 ILE A 66 -7.768 2.670 9.033 1.00 0.90 C ATOM 992 CG2 ILE A 66 -10.011 1.857 8.187 1.00 0.77 C ATOM 993 CD1 ILE A 66 -7.576 1.621 10.136 1.00 1.56 C ATOM 0 H ILE A 66 -6.488 2.249 6.233 1.00 0.38 H new ATOM 0 HA ILE A 66 -7.884 0.138 7.779 1.00 0.45 H new ATOM 0 HB ILE A 66 -8.561 2.998 7.083 1.00 0.65 H new ATOM 0 HG12 ILE A 66 -6.787 3.014 8.703 1.00 0.90 H new ATOM 0 HG13 ILE A 66 -8.282 3.533 9.457 1.00 0.90 H new ATOM 0 HG21 ILE A 66 -10.456 2.718 8.685 1.00 0.77 H new ATOM 0 HG22 ILE A 66 -10.581 1.623 7.288 1.00 0.77 H new ATOM 0 HG23 ILE A 66 -10.028 1.000 8.860 1.00 0.77 H new ATOM 0 HD11 ILE A 66 -7.010 2.057 10.959 1.00 1.56 H new ATOM 0 HD12 ILE A 66 -8.550 1.293 10.500 1.00 1.56 H new ATOM 0 HD13 ILE A 66 -7.032 0.766 9.734 1.00 1.56 H new ATOM 1005 N PRO A 67 -9.282 -0.594 5.781 1.00 0.36 N ATOM 1006 CA PRO A 67 -10.169 -0.971 4.693 1.00 0.40 C ATOM 1007 C PRO A 67 -11.449 -0.147 4.785 1.00 0.46 C ATOM 1008 O PRO A 67 -12.347 -0.494 5.550 1.00 0.64 O ATOM 1009 CB PRO A 67 -10.441 -2.469 4.894 1.00 0.53 C ATOM 1010 CG PRO A 67 -10.294 -2.670 6.402 1.00 0.54 C ATOM 1011 CD PRO A 67 -9.242 -1.636 6.800 1.00 0.48 C ATOM 0 HA PRO A 67 -9.743 -0.787 3.707 1.00 0.40 H new ATOM 0 HB2 PRO A 67 -11.438 -2.744 4.550 1.00 0.53 H new ATOM 0 HB3 PRO A 67 -9.732 -3.082 4.338 1.00 0.53 H new ATOM 0 HG2 PRO A 67 -11.237 -2.504 6.923 1.00 0.54 H new ATOM 0 HG3 PRO A 67 -9.972 -3.683 6.642 1.00 0.54 H new ATOM 0 HD2 PRO A 67 -9.457 -1.223 7.786 1.00 0.48 H new ATOM 0 HD3 PRO A 67 -8.252 -2.090 6.853 1.00 0.48 H new ATOM 1019 N GLU A 68 -11.550 0.943 4.016 1.00 0.49 N ATOM 1020 CA GLU A 68 -12.800 1.677 3.952 1.00 0.62 C ATOM 1021 C GLU A 68 -13.918 0.770 3.413 1.00 1.06 C ATOM 1022 O GLU A 68 -13.668 -0.129 2.608 1.00 2.32 O ATOM 1023 CB GLU A 68 -12.644 3.005 3.195 1.00 0.89 C ATOM 1024 CG GLU A 68 -12.122 2.899 1.753 1.00 2.49 C ATOM 1025 CD GLU A 68 -12.109 4.250 1.047 1.00 2.80 C ATOM 1026 OE1 GLU A 68 -12.620 5.236 1.625 1.00 2.85 O ATOM 1027 OE2 GLU A 68 -11.529 4.331 -0.056 1.00 3.66 O ATOM 0 H GLU A 68 -10.795 1.323 3.445 1.00 0.49 H new ATOM 0 HA GLU A 68 -13.097 1.969 4.959 1.00 0.62 H new ATOM 0 HB2 GLU A 68 -13.612 3.505 3.174 1.00 0.89 H new ATOM 0 HB3 GLU A 68 -11.967 3.645 3.760 1.00 0.89 H new ATOM 0 HG2 GLU A 68 -11.113 2.486 1.763 1.00 2.49 H new ATOM 0 HG3 GLU A 68 -12.746 2.203 1.192 1.00 2.49 H new