USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 427 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 49 THR OG1 : rot 98:sc= 1.03 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 0.99 USER MOD Set 2.1: A 28 ASN : amide:sc= -0.68 K(o=-0.7,f=-2.5!) USER MOD Set 2.2: A 32 GLN : amide:sc= -0.0241 X(o=-0.7,f=-0.86) USER MOD Set 3.1: A 14 TYR OH : rot -140:sc= 0.459 USER MOD Set 3.2: A 16 THR OG1 : rot -113:sc= 1.66 USER MOD Single : A 1 MET CE :methyl 164:sc=-0.00271 (180deg=-0.114) USER MOD Single : A 1 MET N :NH3+ 162:sc= -5.23 (180deg=-6.05!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -5.63! C(o=-5.6!,f=-9!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -108:sc= -2.44 (180deg=-5.2!) USER MOD Single : A 40 GLN : amide:sc= -1.65 K(o=-1.6,f=-2.4!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 0:sc= 1.28 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.43 USER MOD Single : A 55 GLN : amide:sc= -6.17! C(o=-6.2!,f=-7.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.146 2.529 4.598 1.00 0.00 N ATOM 2 CA MET A 1 12.612 3.688 3.790 1.00 0.00 C ATOM 3 C MET A 1 11.464 4.279 2.976 1.00 0.00 C ATOM 4 O MET A 1 10.296 4.122 3.333 1.00 0.00 O ATOM 5 CB MET A 1 13.746 3.222 2.871 1.00 0.00 C ATOM 6 CG MET A 1 14.957 4.128 2.899 1.00 0.00 C ATOM 7 SD MET A 1 16.422 3.326 3.584 1.00 0.00 S ATOM 8 CE MET A 1 16.762 2.107 2.318 1.00 0.00 C ATOM 0 H1 MET A 1 12.965 1.962 4.897 1.00 0.00 H new ATOM 0 H2 MET A 1 11.638 2.873 5.438 1.00 0.00 H new ATOM 0 H3 MET A 1 11.508 1.940 4.025 1.00 0.00 H new ATOM 0 HA MET A 1 12.978 4.471 4.454 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.048 2.216 3.162 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.372 3.160 1.849 1.00 0.00 H new ATOM 0 HG2 MET A 1 15.175 4.466 1.886 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.726 5.016 3.488 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.776 1.728 2.441 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.053 1.283 2.406 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.663 2.567 1.335 1.00 0.00 H new ATOM 20 N TYR A 2 11.796 4.961 1.883 1.00 0.00 N ATOM 21 CA TYR A 2 10.785 5.565 1.033 1.00 0.00 C ATOM 22 C TYR A 2 10.322 4.590 -0.034 1.00 0.00 C ATOM 23 O TYR A 2 11.032 4.313 -0.999 1.00 0.00 O ATOM 24 CB TYR A 2 11.311 6.852 0.391 1.00 0.00 C ATOM 25 CG TYR A 2 10.444 8.051 0.689 1.00 0.00 C ATOM 26 CD1 TYR A 2 9.871 8.204 1.945 1.00 0.00 C ATOM 27 CD2 TYR A 2 10.182 9.012 -0.279 1.00 0.00 C ATOM 28 CE1 TYR A 2 9.067 9.289 2.231 1.00 0.00 C ATOM 29 CE2 TYR A 2 9.373 10.099 0.001 1.00 0.00 C ATOM 30 CZ TYR A 2 8.813 10.227 1.260 1.00 0.00 C ATOM 31 OH TYR A 2 8.011 11.310 1.541 1.00 0.00 O ATOM 0 H TYR A 2 12.756 5.107 1.569 1.00 0.00 H new ATOM 0 HA TYR A 2 9.929 5.819 1.659 1.00 0.00 H new ATOM 0 HB2 TYR A 2 12.323 7.043 0.748 1.00 0.00 H new ATOM 0 HB3 TYR A 2 11.374 6.715 -0.688 1.00 0.00 H new ATOM 0 HD1 TYR A 2 10.057 7.463 2.709 1.00 0.00 H new ATOM 0 HD2 TYR A 2 10.615 8.909 -1.263 1.00 0.00 H new ATOM 0 HE1 TYR A 2 8.639 9.400 3.216 1.00 0.00 H new ATOM 0 HE2 TYR A 2 9.180 10.843 -0.758 1.00 0.00 H new ATOM 0 HH TYR A 2 7.935 11.876 0.745 1.00 0.00 H new ATOM 41 N TYR A 3 9.119 4.074 0.159 1.00 0.00 N ATOM 42 CA TYR A 3 8.531 3.125 -0.769 1.00 0.00 C ATOM 43 C TYR A 3 7.132 3.585 -1.157 1.00 0.00 C ATOM 44 O TYR A 3 6.468 4.274 -0.383 1.00 0.00 O ATOM 45 CB TYR A 3 8.483 1.737 -0.138 1.00 0.00 C ATOM 46 CG TYR A 3 9.846 1.173 0.201 1.00 0.00 C ATOM 47 CD1 TYR A 3 10.515 1.556 1.356 1.00 0.00 C ATOM 48 CD2 TYR A 3 10.458 0.249 -0.632 1.00 0.00 C ATOM 49 CE1 TYR A 3 11.758 1.034 1.665 1.00 0.00 C ATOM 50 CE2 TYR A 3 11.699 -0.278 -0.329 1.00 0.00 C ATOM 51 CZ TYR A 3 12.345 0.119 0.820 1.00 0.00 C ATOM 52 OH TYR A 3 13.580 -0.403 1.126 1.00 0.00 O ATOM 0 H TYR A 3 8.527 4.300 0.958 1.00 0.00 H new ATOM 0 HA TYR A 3 9.145 3.073 -1.668 1.00 0.00 H new ATOM 0 HB2 TYR A 3 7.882 1.782 0.770 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.977 1.055 -0.821 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.058 2.272 2.023 1.00 0.00 H new ATOM 0 HD2 TYR A 3 9.955 -0.065 -1.535 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.267 1.343 2.566 1.00 0.00 H new ATOM 0 HE2 TYR A 3 12.160 -0.997 -0.990 1.00 0.00 H new ATOM 0 HH TYR A 3 13.850 -1.035 0.427 1.00 0.00 H new ATOM 62 N LEU A 4 6.683 3.215 -2.350 1.00 0.00 N ATOM 63 CA LEU A 4 5.356 3.619 -2.800 1.00 0.00 C ATOM 64 C LEU A 4 4.464 2.409 -2.962 1.00 0.00 C ATOM 65 O LEU A 4 4.927 1.335 -3.346 1.00 0.00 O ATOM 66 CB LEU A 4 5.433 4.407 -4.113 1.00 0.00 C ATOM 67 CG LEU A 4 5.847 3.601 -5.339 1.00 0.00 C ATOM 68 CD1 LEU A 4 4.664 2.824 -5.896 1.00 0.00 C ATOM 69 CD2 LEU A 4 6.436 4.515 -6.403 1.00 0.00 C ATOM 0 H LEU A 4 7.208 2.645 -3.014 1.00 0.00 H new ATOM 0 HA LEU A 4 4.927 4.272 -2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.458 4.854 -4.306 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.139 5.227 -3.983 1.00 0.00 H new ATOM 0 HG LEU A 4 6.612 2.886 -5.037 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.981 2.256 -6.770 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.288 2.140 -5.136 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.874 3.519 -6.182 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.726 3.923 -7.271 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.692 5.254 -6.700 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.312 5.023 -6.001 1.00 0.00 H new ATOM 81 N VAL A 5 3.184 2.574 -2.661 1.00 0.00 N ATOM 82 CA VAL A 5 2.256 1.466 -2.778 1.00 0.00 C ATOM 83 C VAL A 5 1.077 1.808 -3.675 1.00 0.00 C ATOM 84 O VAL A 5 0.617 2.945 -3.694 1.00 0.00 O ATOM 85 CB VAL A 5 1.726 1.006 -1.403 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.631 1.909 -0.882 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.205 -0.399 -1.513 1.00 0.00 C ATOM 0 H VAL A 5 2.772 3.450 -2.339 1.00 0.00 H new ATOM 0 HA VAL A 5 2.821 0.650 -3.228 1.00 0.00 H new ATOM 0 HB VAL A 5 2.555 1.051 -0.697 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.290 1.545 0.087 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.016 2.923 -0.774 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.204 1.911 -1.583 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.830 -0.725 -0.543 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.397 -0.431 -2.244 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.009 -1.061 -1.833 1.00 0.00 H new ATOM 97 N VAL A 6 0.593 0.810 -4.405 1.00 0.00 N ATOM 98 CA VAL A 6 -0.541 0.980 -5.297 1.00 0.00 C ATOM 99 C VAL A 6 -1.536 -0.170 -5.126 1.00 0.00 C ATOM 100 O VAL A 6 -1.233 -1.325 -5.421 1.00 0.00 O ATOM 101 CB VAL A 6 -0.074 1.053 -6.768 1.00 0.00 C ATOM 102 CG1 VAL A 6 1.063 2.052 -6.917 1.00 0.00 C ATOM 103 CG2 VAL A 6 0.372 -0.316 -7.250 1.00 0.00 C ATOM 0 H VAL A 6 0.976 -0.135 -4.394 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.035 1.917 -5.039 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.914 1.385 -7.378 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.379 2.090 -7.959 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.723 3.039 -6.604 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.903 1.743 -6.294 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.698 -0.248 -8.288 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.198 -0.668 -6.632 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.460 -1.017 -7.176 1.00 0.00 H new ATOM 113 N ASN A 7 -2.723 0.156 -4.639 1.00 0.00 N ATOM 114 CA ASN A 7 -3.763 -0.840 -4.412 1.00 0.00 C ATOM 115 C ASN A 7 -4.620 -1.049 -5.658 1.00 0.00 C ATOM 116 O ASN A 7 -5.086 -0.085 -6.266 1.00 0.00 O ATOM 117 CB ASN A 7 -4.636 -0.408 -3.219 1.00 0.00 C ATOM 118 CG ASN A 7 -6.082 -0.885 -3.298 1.00 0.00 C ATOM 119 OD1 ASN A 7 -6.391 -1.896 -3.927 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.977 -0.150 -2.649 1.00 0.00 N ATOM 0 H ASN A 7 -2.993 1.108 -4.391 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.285 -1.793 -4.185 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.190 -0.788 -2.300 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.627 0.680 -3.152 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.961 -0.417 -2.661 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.680 0.682 -2.139 1.00 0.00 H new ATOM 127 N LYS A 8 -4.849 -2.313 -6.026 1.00 0.00 N ATOM 128 CA LYS A 8 -5.680 -2.610 -7.191 1.00 0.00 C ATOM 129 C LYS A 8 -6.642 -3.763 -6.907 1.00 0.00 C ATOM 130 O LYS A 8 -6.225 -4.900 -6.695 1.00 0.00 O ATOM 131 CB LYS A 8 -4.819 -2.940 -8.420 1.00 0.00 C ATOM 132 CG LYS A 8 -3.335 -2.666 -8.234 1.00 0.00 C ATOM 133 CD LYS A 8 -2.511 -3.293 -9.348 1.00 0.00 C ATOM 134 CE LYS A 8 -1.190 -2.567 -9.545 1.00 0.00 C ATOM 135 NZ LYS A 8 -0.340 -3.229 -10.572 1.00 0.00 N ATOM 0 H LYS A 8 -4.478 -3.131 -5.543 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.264 -1.715 -7.405 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.954 -3.992 -8.672 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.180 -2.360 -9.269 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.162 -1.590 -8.213 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.008 -3.060 -7.272 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.320 -4.340 -9.114 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.080 -3.273 -10.278 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.383 -1.537 -9.843 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.652 -2.529 -8.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.551 -2.703 -10.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.134 -4.204 -10.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.843 -3.242 -11.482 1.00 0.00 H new ATOM 149 N GLY A 9 -7.929 -3.463 -6.913 1.00 0.00 N ATOM 150 CA GLY A 9 -8.933 -4.480 -6.665 1.00 0.00 C ATOM 151 C GLY A 9 -9.869 -4.659 -7.850 1.00 0.00 C ATOM 152 O GLY A 9 -9.425 -4.983 -8.951 1.00 0.00 O ATOM 0 H GLY A 9 -8.301 -2.529 -7.086 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.442 -5.428 -6.445 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.513 -4.209 -5.783 1.00 0.00 H new ATOM 156 N GLN A 10 -11.156 -4.447 -7.619 1.00 0.00 N ATOM 157 CA GLN A 10 -12.150 -4.583 -8.681 1.00 0.00 C ATOM 158 C GLN A 10 -12.826 -3.245 -8.978 1.00 0.00 C ATOM 159 O GLN A 10 -13.239 -2.988 -10.104 1.00 0.00 O ATOM 160 CB GLN A 10 -13.202 -5.622 -8.288 1.00 0.00 C ATOM 161 CG GLN A 10 -12.837 -7.040 -8.691 1.00 0.00 C ATOM 162 CD GLN A 10 -14.042 -7.955 -8.772 1.00 0.00 C ATOM 163 OE1 GLN A 10 -15.050 -7.734 -8.101 1.00 0.00 O ATOM 164 NE2 GLN A 10 -13.948 -8.986 -9.605 1.00 0.00 N ATOM 0 H GLN A 10 -11.538 -4.181 -6.711 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.636 -4.914 -9.583 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -13.350 -5.587 -7.209 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -14.153 -5.356 -8.749 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.336 -7.020 -9.659 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.126 -7.446 -7.972 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -13.093 -9.131 -10.142 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -14.731 -9.632 -9.707 1.00 0.00 H new ATOM 173 N ASN A 11 -12.928 -2.401 -7.954 1.00 0.00 N ATOM 174 CA ASN A 11 -13.551 -1.097 -8.103 1.00 0.00 C ATOM 175 C ASN A 11 -12.970 -0.090 -7.119 1.00 0.00 C ATOM 176 O ASN A 11 -13.696 0.695 -6.511 1.00 0.00 O ATOM 177 CB ASN A 11 -15.062 -1.218 -7.890 1.00 0.00 C ATOM 178 CG ASN A 11 -15.836 -0.127 -8.588 1.00 0.00 C ATOM 179 OD1 ASN A 11 -15.631 0.139 -9.775 1.00 0.00 O ATOM 180 ND2 ASN A 11 -16.748 0.515 -7.864 1.00 0.00 N ATOM 0 H ASN A 11 -12.586 -2.601 -7.014 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.350 -0.738 -9.112 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.400 -2.188 -8.254 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.278 -1.186 -6.822 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -17.307 1.256 -8.288 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -16.889 0.267 -6.885 1.00 0.00 H new ATOM 187 N ALA A 12 -11.648 -0.119 -6.956 1.00 0.00 N ATOM 188 CA ALA A 12 -10.975 0.789 -6.034 1.00 0.00 C ATOM 189 C ALA A 12 -9.475 0.832 -6.290 1.00 0.00 C ATOM 190 O ALA A 12 -8.800 -0.198 -6.261 1.00 0.00 O ATOM 191 CB ALA A 12 -11.260 0.386 -4.595 1.00 0.00 C ATOM 0 H ALA A 12 -11.026 -0.759 -7.449 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.368 1.791 -6.204 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.752 1.072 -3.918 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.334 0.425 -4.412 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -10.899 -0.628 -4.423 1.00 0.00 H new ATOM 197 N PHE A 13 -8.954 2.032 -6.525 1.00 0.00 N ATOM 198 CA PHE A 13 -7.532 2.219 -6.778 1.00 0.00 C ATOM 199 C PHE A 13 -6.952 3.273 -5.837 1.00 0.00 C ATOM 200 O PHE A 13 -7.327 4.443 -5.891 1.00 0.00 O ATOM 201 CB PHE A 13 -7.299 2.635 -8.233 1.00 0.00 C ATOM 202 CG PHE A 13 -6.988 1.478 -9.140 1.00 0.00 C ATOM 203 CD1 PHE A 13 -5.687 1.027 -9.298 1.00 0.00 C ATOM 204 CD2 PHE A 13 -8.002 0.846 -9.843 1.00 0.00 C ATOM 205 CE1 PHE A 13 -5.405 -0.032 -10.139 1.00 0.00 C ATOM 206 CE2 PHE A 13 -7.723 -0.215 -10.682 1.00 0.00 C ATOM 207 CZ PHE A 13 -6.424 -0.654 -10.831 1.00 0.00 C ATOM 0 H PHE A 13 -9.500 2.893 -6.545 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.026 1.271 -6.595 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.186 3.149 -8.603 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.477 3.349 -8.272 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.885 1.509 -8.758 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.021 1.187 -9.733 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.387 -0.373 -10.255 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.522 -0.701 -11.222 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.205 -1.483 -11.488 1.00 0.00 H new ATOM 217 N TYR A 14 -6.033 2.848 -4.971 1.00 0.00 N ATOM 218 CA TYR A 14 -5.406 3.754 -4.019 1.00 0.00 C ATOM 219 C TYR A 14 -3.905 3.470 -3.927 1.00 0.00 C ATOM 220 O TYR A 14 -3.499 2.338 -3.687 1.00 0.00 O ATOM 221 CB TYR A 14 -6.065 3.603 -2.643 1.00 0.00 C ATOM 222 CG TYR A 14 -5.166 3.990 -1.494 1.00 0.00 C ATOM 223 CD1 TYR A 14 -4.289 3.068 -0.935 1.00 0.00 C ATOM 224 CD2 TYR A 14 -5.177 5.280 -0.984 1.00 0.00 C ATOM 225 CE1 TYR A 14 -3.454 3.424 0.099 1.00 0.00 C ATOM 226 CE2 TYR A 14 -4.343 5.640 0.055 1.00 0.00 C ATOM 227 CZ TYR A 14 -3.483 4.710 0.593 1.00 0.00 C ATOM 228 OH TYR A 14 -2.648 5.067 1.627 1.00 0.00 O ATOM 0 H TYR A 14 -5.709 1.883 -4.912 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.542 4.779 -4.363 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.965 4.217 -2.612 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.381 2.568 -2.513 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.263 2.058 -1.317 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.848 6.013 -1.406 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.777 2.697 0.523 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.365 6.647 0.444 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.129 5.653 2.248 1.00 0.00 H new ATOM 238 N GLU A 15 -3.083 4.496 -4.119 1.00 0.00 N ATOM 239 CA GLU A 15 -1.639 4.320 -4.057 1.00 0.00 C ATOM 240 C GLU A 15 -0.968 5.465 -3.310 1.00 0.00 C ATOM 241 O GLU A 15 -1.164 6.637 -3.638 1.00 0.00 O ATOM 242 CB GLU A 15 -1.054 4.190 -5.465 1.00 0.00 C ATOM 243 CG GLU A 15 -2.076 3.743 -6.498 1.00 0.00 C ATOM 244 CD GLU A 15 -1.533 3.772 -7.913 1.00 0.00 C ATOM 245 OE1 GLU A 15 -0.681 4.638 -8.205 1.00 0.00 O ATOM 246 OE2 GLU A 15 -1.959 2.928 -8.729 1.00 0.00 O ATOM 0 H GLU A 15 -3.389 5.449 -4.317 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.442 3.401 -3.506 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.636 5.150 -5.768 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.231 3.476 -5.445 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.406 2.732 -6.261 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.953 4.387 -6.437 1.00 0.00 H new ATOM 253 N THR A 16 -0.183 5.113 -2.302 1.00 0.00 N ATOM 254 CA THR A 16 0.518 6.091 -1.497 1.00 0.00 C ATOM 255 C THR A 16 1.943 5.647 -1.182 1.00 0.00 C ATOM 256 O THR A 16 2.243 4.455 -1.112 1.00 0.00 O ATOM 257 CB THR A 16 -0.246 6.345 -0.200 1.00 0.00 C ATOM 258 OG1 THR A 16 -0.327 5.164 0.579 1.00 0.00 O ATOM 259 CG2 THR A 16 -1.654 6.840 -0.436 1.00 0.00 C ATOM 0 H THR A 16 -0.017 4.146 -2.024 1.00 0.00 H new ATOM 0 HA THR A 16 0.576 7.014 -2.074 1.00 0.00 H new ATOM 0 HB THR A 16 0.316 7.118 0.324 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.258 4.862 0.619 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.148 7.003 0.522 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.622 7.777 -0.992 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.210 6.097 -1.009 1.00 0.00 H new ATOM 267 N LEU A 17 2.801 6.635 -0.995 1.00 0.00 N ATOM 268 CA LEU A 17 4.212 6.424 -0.670 1.00 0.00 C ATOM 269 C LEU A 17 4.582 7.163 0.617 1.00 0.00 C ATOM 270 O LEU A 17 4.398 8.375 0.721 1.00 0.00 O ATOM 271 CB LEU A 17 5.124 6.903 -1.812 1.00 0.00 C ATOM 272 CG LEU A 17 4.579 8.041 -2.686 1.00 0.00 C ATOM 273 CD1 LEU A 17 3.354 7.590 -3.467 1.00 0.00 C ATOM 274 CD2 LEU A 17 4.265 9.267 -1.841 1.00 0.00 C ATOM 0 H LEU A 17 2.541 7.619 -1.064 1.00 0.00 H new ATOM 0 HA LEU A 17 4.360 5.353 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.071 7.227 -1.381 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.342 6.051 -2.456 1.00 0.00 H new ATOM 0 HG LEU A 17 5.351 8.314 -3.405 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.988 8.415 -4.078 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.621 6.752 -4.111 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.574 7.279 -2.772 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.880 10.061 -2.481 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.517 9.010 -1.091 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.173 9.609 -1.345 1.00 0.00 H new ATOM 286 N THR A 18 5.101 6.430 1.601 1.00 0.00 N ATOM 287 CA THR A 18 5.485 7.031 2.878 1.00 0.00 C ATOM 288 C THR A 18 6.813 6.472 3.392 1.00 0.00 C ATOM 289 O THR A 18 7.175 5.331 3.098 1.00 0.00 O ATOM 290 CB THR A 18 4.387 6.809 3.923 1.00 0.00 C ATOM 291 OG1 THR A 18 4.548 7.699 5.013 1.00 0.00 O ATOM 292 CG2 THR A 18 4.354 5.401 4.483 1.00 0.00 C ATOM 0 H THR A 18 5.265 5.425 1.540 1.00 0.00 H new ATOM 0 HA THR A 18 5.614 8.100 2.710 1.00 0.00 H new ATOM 0 HB THR A 18 3.451 6.989 3.394 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.837 7.544 5.670 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.552 5.320 5.216 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.180 4.692 3.674 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.307 5.178 4.962 1.00 0.00 H new ATOM 300 N LYS A 19 7.526 7.280 4.178 1.00 0.00 N ATOM 301 CA LYS A 19 8.799 6.859 4.757 1.00 0.00 C ATOM 302 C LYS A 19 8.549 5.826 5.846 1.00 0.00 C ATOM 303 O LYS A 19 7.768 6.061 6.770 1.00 0.00 O ATOM 304 CB LYS A 19 9.560 8.059 5.331 1.00 0.00 C ATOM 305 CG LYS A 19 10.828 7.680 6.080 1.00 0.00 C ATOM 306 CD LYS A 19 11.920 8.709 5.882 1.00 0.00 C ATOM 307 CE LYS A 19 13.296 8.114 6.127 1.00 0.00 C ATOM 308 NZ LYS A 19 14.308 8.647 5.169 1.00 0.00 N ATOM 0 H LYS A 19 7.243 8.228 4.427 1.00 0.00 H new ATOM 0 HA LYS A 19 9.410 6.415 3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.819 8.736 4.517 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.901 8.607 6.005 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.608 7.582 7.143 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.178 6.707 5.736 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.869 9.105 4.868 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.759 9.547 6.560 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.610 8.333 7.147 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.245 7.029 6.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.234 8.218 5.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.021 8.416 4.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.375 9.679 5.274 1.00 0.00 H new ATOM 322 N ALA A 20 9.190 4.673 5.720 1.00 0.00 N ATOM 323 CA ALA A 20 9.007 3.597 6.683 1.00 0.00 C ATOM 324 C ALA A 20 10.309 3.198 7.369 1.00 0.00 C ATOM 325 O ALA A 20 10.406 2.123 7.956 1.00 0.00 O ATOM 326 CB ALA A 20 8.398 2.408 5.979 1.00 0.00 C ATOM 0 H ALA A 20 9.839 4.459 4.963 1.00 0.00 H new ATOM 0 HA ALA A 20 8.340 3.955 7.467 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.257 1.596 6.692 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.434 2.690 5.555 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.063 2.078 5.181 1.00 0.00 H new ATOM 332 N VAL A 21 11.303 4.067 7.293 1.00 0.00 N ATOM 333 CA VAL A 21 12.598 3.806 7.914 1.00 0.00 C ATOM 334 C VAL A 21 13.337 2.649 7.238 1.00 0.00 C ATOM 335 O VAL A 21 14.392 2.848 6.635 1.00 0.00 O ATOM 336 CB VAL A 21 12.451 3.494 9.414 1.00 0.00 C ATOM 337 CG1 VAL A 21 13.813 3.433 10.087 1.00 0.00 C ATOM 338 CG2 VAL A 21 11.559 4.526 10.090 1.00 0.00 C ATOM 0 H VAL A 21 11.241 4.962 6.807 1.00 0.00 H new ATOM 0 HA VAL A 21 13.182 4.718 7.788 1.00 0.00 H new ATOM 0 HB VAL A 21 11.980 2.517 9.516 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.686 3.211 11.147 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.414 2.651 9.622 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.317 4.393 9.975 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.467 4.289 11.150 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.999 5.517 9.977 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.572 4.512 9.628 1.00 0.00 H new ATOM 348 N ASP A 22 12.790 1.439 7.353 1.00 0.00 N ATOM 349 CA ASP A 22 13.415 0.261 6.764 1.00 0.00 C ATOM 350 C ASP A 22 12.466 -0.447 5.796 1.00 0.00 C ATOM 351 O ASP A 22 11.504 0.141 5.304 1.00 0.00 O ATOM 352 CB ASP A 22 13.858 -0.700 7.871 1.00 0.00 C ATOM 353 CG ASP A 22 15.223 -1.303 7.600 1.00 0.00 C ATOM 354 OD1 ASP A 22 16.234 -0.595 7.799 1.00 0.00 O ATOM 355 OD2 ASP A 22 15.282 -2.480 7.189 1.00 0.00 O ATOM 0 H ASP A 22 11.918 1.252 7.848 1.00 0.00 H new ATOM 0 HA ASP A 22 14.288 0.585 6.197 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.881 -0.168 8.822 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.124 -1.499 7.970 1.00 0.00 H new ATOM 360 N ALA A 23 12.757 -1.716 5.525 1.00 0.00 N ATOM 361 CA ALA A 23 11.951 -2.520 4.609 1.00 0.00 C ATOM 362 C ALA A 23 10.769 -3.170 5.323 1.00 0.00 C ATOM 363 O ALA A 23 9.620 -2.786 5.110 1.00 0.00 O ATOM 364 CB ALA A 23 12.813 -3.582 3.943 1.00 0.00 C ATOM 0 H ALA A 23 13.550 -2.213 5.929 1.00 0.00 H new ATOM 0 HA ALA A 23 11.551 -1.853 3.845 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.200 -4.174 3.263 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.615 -3.101 3.383 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.242 -4.233 4.705 1.00 0.00 H new ATOM 370 N GLU A 24 11.056 -4.157 6.172 1.00 0.00 N ATOM 371 CA GLU A 24 10.004 -4.850 6.914 1.00 0.00 C ATOM 372 C GLU A 24 9.180 -3.857 7.725 1.00 0.00 C ATOM 373 O GLU A 24 8.023 -4.111 8.056 1.00 0.00 O ATOM 374 CB GLU A 24 10.594 -5.911 7.837 1.00 0.00 C ATOM 375 CG GLU A 24 11.704 -6.729 7.196 1.00 0.00 C ATOM 376 CD GLU A 24 11.586 -8.210 7.496 1.00 0.00 C ATOM 377 OE1 GLU A 24 10.454 -8.735 7.455 1.00 0.00 O ATOM 378 OE2 GLU A 24 12.625 -8.845 7.775 1.00 0.00 O ATOM 0 H GLU A 24 12.000 -4.492 6.362 1.00 0.00 H new ATOM 0 HA GLU A 24 9.355 -5.343 6.191 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.983 -5.426 8.732 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.799 -6.583 8.159 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.684 -6.578 6.117 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.669 -6.366 7.551 1.00 0.00 H new ATOM 385 N THR A 25 9.782 -2.710 7.997 1.00 0.00 N ATOM 386 CA THR A 25 9.118 -1.643 8.717 1.00 0.00 C ATOM 387 C THR A 25 8.108 -1.026 7.776 1.00 0.00 C ATOM 388 O THR A 25 6.992 -0.698 8.163 1.00 0.00 O ATOM 389 CB THR A 25 10.126 -0.595 9.190 1.00 0.00 C ATOM 390 OG1 THR A 25 11.231 -1.214 9.824 1.00 0.00 O ATOM 391 CG2 THR A 25 9.538 0.403 10.164 1.00 0.00 C ATOM 0 H THR A 25 10.741 -2.496 7.725 1.00 0.00 H new ATOM 0 HA THR A 25 8.624 -2.035 9.606 1.00 0.00 H new ATOM 0 HB THR A 25 10.434 -0.062 8.290 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.866 -0.528 10.118 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.306 1.118 10.460 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.713 0.933 9.688 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.172 -0.122 11.046 1.00 0.00 H new ATOM 399 N ALA A 26 8.497 -0.943 6.509 1.00 0.00 N ATOM 400 CA ALA A 26 7.611 -0.450 5.481 1.00 0.00 C ATOM 401 C ALA A 26 6.642 -1.566 5.137 1.00 0.00 C ATOM 402 O ALA A 26 5.551 -1.337 4.630 1.00 0.00 O ATOM 403 CB ALA A 26 8.395 -0.008 4.255 1.00 0.00 C ATOM 0 H ALA A 26 9.423 -1.213 6.176 1.00 0.00 H new ATOM 0 HA ALA A 26 7.066 0.424 5.838 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.705 0.359 3.495 1.00 0.00 H new ATOM 0 HB2 ALA A 26 9.086 0.788 4.533 1.00 0.00 H new ATOM 0 HB3 ALA A 26 8.956 -0.854 3.858 1.00 0.00 H new ATOM 409 N ARG A 27 7.056 -2.788 5.452 1.00 0.00 N ATOM 410 CA ARG A 27 6.231 -3.954 5.216 1.00 0.00 C ATOM 411 C ARG A 27 5.146 -4.037 6.272 1.00 0.00 C ATOM 412 O ARG A 27 3.993 -4.308 5.958 1.00 0.00 O ATOM 413 CB ARG A 27 7.082 -5.226 5.240 1.00 0.00 C ATOM 414 CG ARG A 27 6.337 -6.463 4.771 1.00 0.00 C ATOM 415 CD ARG A 27 6.127 -6.447 3.266 1.00 0.00 C ATOM 416 NE ARG A 27 5.674 -7.741 2.762 1.00 0.00 N ATOM 417 CZ ARG A 27 5.852 -8.157 1.510 1.00 0.00 C ATOM 418 NH1 ARG A 27 6.469 -7.384 0.625 1.00 0.00 N ATOM 419 NH2 ARG A 27 5.410 -9.352 1.141 1.00 0.00 N ATOM 0 H ARG A 27 7.963 -2.991 5.873 1.00 0.00 H new ATOM 0 HA ARG A 27 5.770 -3.864 4.232 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.959 -5.079 4.609 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.444 -5.392 6.255 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.897 -7.355 5.052 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.372 -6.521 5.274 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.394 -5.682 3.011 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.059 -6.172 2.773 1.00 0.00 H new ATOM 0 HE ARG A 27 5.191 -8.364 3.409 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.811 -6.464 0.902 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.601 -7.710 -0.332 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.934 -9.951 1.816 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.546 -9.672 0.182 1.00 0.00 H new ATOM 433 N ASN A 28 5.526 -3.797 7.524 1.00 0.00 N ATOM 434 CA ASN A 28 4.582 -3.855 8.636 1.00 0.00 C ATOM 435 C ASN A 28 3.956 -2.493 8.938 1.00 0.00 C ATOM 436 O ASN A 28 2.744 -2.385 9.096 1.00 0.00 O ATOM 437 CB ASN A 28 5.278 -4.390 9.888 1.00 0.00 C ATOM 438 CG ASN A 28 4.304 -4.671 11.016 1.00 0.00 C ATOM 439 OD1 ASN A 28 3.165 -4.205 10.998 1.00 0.00 O ATOM 440 ND2 ASN A 28 4.749 -5.438 12.005 1.00 0.00 N ATOM 0 H ASN A 28 6.481 -3.561 7.794 1.00 0.00 H new ATOM 0 HA ASN A 28 3.778 -4.529 8.340 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.815 -5.305 9.639 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.021 -3.667 10.225 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.139 -5.662 12.791 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.701 -5.803 11.979 1.00 0.00 H new ATOM 447 N ALA A 29 4.786 -1.460 9.039 1.00 0.00 N ATOM 448 CA ALA A 29 4.296 -0.117 9.346 1.00 0.00 C ATOM 449 C ALA A 29 3.469 0.470 8.206 1.00 0.00 C ATOM 450 O ALA A 29 2.369 0.975 8.427 1.00 0.00 O ATOM 451 CB ALA A 29 5.459 0.807 9.672 1.00 0.00 C ATOM 0 H ALA A 29 5.796 -1.524 8.914 1.00 0.00 H new ATOM 0 HA ALA A 29 3.643 -0.203 10.215 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.080 1.803 9.899 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.000 0.420 10.535 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.132 0.861 8.816 1.00 0.00 H new ATOM 457 N PHE A 30 4.009 0.419 6.992 1.00 0.00 N ATOM 458 CA PHE A 30 3.315 0.969 5.832 1.00 0.00 C ATOM 459 C PHE A 30 2.039 0.194 5.520 1.00 0.00 C ATOM 460 O PHE A 30 0.981 0.791 5.334 1.00 0.00 O ATOM 461 CB PHE A 30 4.239 0.971 4.609 1.00 0.00 C ATOM 462 CG PHE A 30 3.891 1.979 3.545 1.00 0.00 C ATOM 463 CD1 PHE A 30 2.869 2.901 3.721 1.00 0.00 C ATOM 464 CD2 PHE A 30 4.603 1.995 2.357 1.00 0.00 C ATOM 465 CE1 PHE A 30 2.570 3.817 2.730 1.00 0.00 C ATOM 466 CE2 PHE A 30 4.308 2.906 1.365 1.00 0.00 C ATOM 467 CZ PHE A 30 3.291 3.819 1.551 1.00 0.00 C ATOM 0 H PHE A 30 4.919 0.006 6.786 1.00 0.00 H new ATOM 0 HA PHE A 30 3.035 1.994 6.073 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.259 1.158 4.944 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.227 -0.023 4.163 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.302 2.903 4.640 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.401 1.283 2.205 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.773 4.531 2.877 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.872 2.905 0.444 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.058 4.535 0.776 1.00 0.00 H new ATOM 477 N ILE A 31 2.137 -1.132 5.447 1.00 0.00 N ATOM 478 CA ILE A 31 0.991 -1.958 5.139 1.00 0.00 C ATOM 479 C ILE A 31 -0.235 -1.605 5.976 1.00 0.00 C ATOM 480 O ILE A 31 -1.362 -1.704 5.500 1.00 0.00 O ATOM 481 CB ILE A 31 1.341 -3.431 5.322 1.00 0.00 C ATOM 482 CG1 ILE A 31 0.292 -4.311 4.683 1.00 0.00 C ATOM 483 CG2 ILE A 31 1.528 -3.784 6.778 1.00 0.00 C ATOM 484 CD1 ILE A 31 0.909 -5.433 3.896 1.00 0.00 C ATOM 0 H ILE A 31 3.003 -1.650 5.598 1.00 0.00 H new ATOM 0 HA ILE A 31 0.733 -1.765 4.098 1.00 0.00 H new ATOM 0 HB ILE A 31 2.292 -3.609 4.821 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.357 -4.723 5.456 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.337 -3.709 4.027 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.776 -4.842 6.867 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.337 -3.185 7.197 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.606 -3.581 7.323 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.122 -6.042 3.453 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.537 -5.021 3.106 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.516 -6.050 4.558 1.00 0.00 H new ATOM 496 N GLN A 32 -0.018 -1.194 7.217 1.00 0.00 N ATOM 497 CA GLN A 32 -1.130 -0.833 8.094 1.00 0.00 C ATOM 498 C GLN A 32 -1.748 0.488 7.660 1.00 0.00 C ATOM 499 O GLN A 32 -2.968 0.619 7.575 1.00 0.00 O ATOM 500 CB GLN A 32 -0.667 -0.728 9.547 1.00 0.00 C ATOM 501 CG GLN A 32 0.285 -1.834 9.965 1.00 0.00 C ATOM 502 CD GLN A 32 -0.292 -2.725 11.048 1.00 0.00 C ATOM 503 OE1 GLN A 32 -1.469 -3.084 11.012 1.00 0.00 O ATOM 504 NE2 GLN A 32 0.537 -3.088 12.019 1.00 0.00 N ATOM 0 H GLN A 32 0.906 -1.102 7.639 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.880 -1.620 8.020 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.178 0.235 9.695 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.540 -0.746 10.200 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.534 -2.442 9.095 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.215 -1.392 10.322 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.505 -2.767 12.009 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.206 -3.688 12.775 1.00 0.00 H new ATOM 513 N SER A 33 -0.893 1.462 7.382 1.00 0.00 N ATOM 514 CA SER A 33 -1.346 2.777 6.954 1.00 0.00 C ATOM 515 C SER A 33 -1.871 2.718 5.530 1.00 0.00 C ATOM 516 O SER A 33 -2.915 3.289 5.219 1.00 0.00 O ATOM 517 CB SER A 33 -0.210 3.798 7.058 1.00 0.00 C ATOM 518 OG SER A 33 -0.302 4.542 8.261 1.00 0.00 O ATOM 0 H SER A 33 0.120 1.365 7.446 1.00 0.00 H new ATOM 0 HA SER A 33 -2.156 3.092 7.612 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.750 3.284 7.017 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.246 4.475 6.204 1.00 0.00 H new ATOM 0 HG SER A 33 0.435 5.186 8.305 1.00 0.00 H new ATOM 524 N LEU A 34 -1.154 2.005 4.670 1.00 0.00 N ATOM 525 CA LEU A 34 -1.573 1.860 3.289 1.00 0.00 C ATOM 526 C LEU A 34 -2.903 1.136 3.253 1.00 0.00 C ATOM 527 O LEU A 34 -3.787 1.464 2.462 1.00 0.00 O ATOM 528 CB LEU A 34 -0.488 1.134 2.475 1.00 0.00 C ATOM 529 CG LEU A 34 -0.917 -0.021 1.554 1.00 0.00 C ATOM 530 CD1 LEU A 34 -1.351 -1.239 2.348 1.00 0.00 C ATOM 531 CD2 LEU A 34 -2.020 0.401 0.623 1.00 0.00 C ATOM 0 H LEU A 34 -0.287 1.523 4.906 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.707 2.839 2.829 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.020 1.878 1.861 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.249 0.743 3.177 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.043 -0.291 0.961 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.647 -2.034 1.663 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.523 -1.583 2.967 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.196 -0.976 2.985 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.300 -0.438 -0.014 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.885 0.719 1.205 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.676 1.228 0.003 1.00 0.00 H new ATOM 543 N LYS A 35 -3.054 0.183 4.158 1.00 0.00 N ATOM 544 CA LYS A 35 -4.292 -0.556 4.268 1.00 0.00 C ATOM 545 C LYS A 35 -5.314 0.315 4.968 1.00 0.00 C ATOM 546 O LYS A 35 -6.511 0.228 4.707 1.00 0.00 O ATOM 547 CB LYS A 35 -4.079 -1.845 5.043 1.00 0.00 C ATOM 548 CG LYS A 35 -3.488 -2.958 4.197 1.00 0.00 C ATOM 549 CD LYS A 35 -3.587 -4.303 4.900 1.00 0.00 C ATOM 550 CE LYS A 35 -3.664 -5.451 3.906 1.00 0.00 C ATOM 551 NZ LYS A 35 -2.528 -5.432 2.944 1.00 0.00 N ATOM 0 H LYS A 35 -2.333 -0.094 4.825 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.649 -0.820 3.273 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.419 -1.649 5.888 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.033 -2.176 5.454 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.010 -3.006 3.241 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.443 -2.736 3.979 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.721 -4.440 5.548 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.469 -4.315 5.540 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.667 -6.398 4.445 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.604 -5.394 3.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.872 -5.141 2.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.806 -4.759 3.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.111 -6.383 2.880 1.00 0.00 H new ATOM 565 N ASP A 36 -4.825 1.190 5.841 1.00 0.00 N ATOM 566 CA ASP A 36 -5.702 2.108 6.545 1.00 0.00 C ATOM 567 C ASP A 36 -6.593 2.828 5.536 1.00 0.00 C ATOM 568 O ASP A 36 -7.710 3.234 5.852 1.00 0.00 O ATOM 569 CB ASP A 36 -4.890 3.122 7.353 1.00 0.00 C ATOM 570 CG ASP A 36 -5.718 3.805 8.423 1.00 0.00 C ATOM 571 OD1 ASP A 36 -6.773 3.254 8.798 1.00 0.00 O ATOM 572 OD2 ASP A 36 -5.308 4.890 8.887 1.00 0.00 O ATOM 0 H ASP A 36 -3.836 1.280 6.074 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.323 1.543 7.240 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.044 2.617 7.819 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.480 3.874 6.679 1.00 0.00 H new ATOM 577 N ASP A 37 -6.084 2.965 4.309 1.00 0.00 N ATOM 578 CA ASP A 37 -6.830 3.616 3.239 1.00 0.00 C ATOM 579 C ASP A 37 -7.602 2.586 2.414 1.00 0.00 C ATOM 580 O ASP A 37 -8.798 2.746 2.164 1.00 0.00 O ATOM 581 CB ASP A 37 -5.882 4.408 2.338 1.00 0.00 C ATOM 582 CG ASP A 37 -5.973 5.902 2.576 1.00 0.00 C ATOM 583 OD1 ASP A 37 -7.102 6.413 2.726 1.00 0.00 O ATOM 584 OD2 ASP A 37 -4.913 6.562 2.614 1.00 0.00 O ATOM 0 H ASP A 37 -5.159 2.633 4.036 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.546 4.304 3.690 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.858 4.077 2.512 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.113 4.194 1.295 1.00 0.00 H new ATOM 589 N GLY A 38 -6.909 1.529 1.995 1.00 0.00 N ATOM 590 CA GLY A 38 -7.542 0.487 1.202 1.00 0.00 C ATOM 591 C GLY A 38 -7.193 -0.907 1.692 1.00 0.00 C ATOM 592 O GLY A 38 -6.718 -1.745 0.926 1.00 0.00 O ATOM 0 H GLY A 38 -5.920 1.375 2.191 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.624 0.619 1.231 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.236 0.590 0.161 1.00 0.00 H new ATOM 596 N VAL A 39 -7.425 -1.147 2.978 1.00 0.00 N ATOM 597 CA VAL A 39 -7.131 -2.441 3.598 1.00 0.00 C ATOM 598 C VAL A 39 -7.722 -3.601 2.799 1.00 0.00 C ATOM 599 O VAL A 39 -7.081 -4.640 2.637 1.00 0.00 O ATOM 600 CB VAL A 39 -7.666 -2.509 5.051 1.00 0.00 C ATOM 601 CG1 VAL A 39 -8.984 -1.759 5.189 1.00 0.00 C ATOM 602 CG2 VAL A 39 -7.828 -3.955 5.493 1.00 0.00 C ATOM 0 H VAL A 39 -7.819 -0.458 3.619 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.045 -2.534 3.608 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.935 -2.026 5.699 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.334 -1.825 6.219 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.837 -0.713 4.922 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.726 -2.202 4.525 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.204 -3.983 6.516 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.533 -4.460 4.833 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.863 -4.460 5.448 1.00 0.00 H new ATOM 612 N GLN A 40 -8.956 -3.420 2.341 1.00 0.00 N ATOM 613 CA GLN A 40 -9.689 -4.444 1.576 1.00 0.00 C ATOM 614 C GLN A 40 -8.766 -5.314 0.725 1.00 0.00 C ATOM 615 O GLN A 40 -9.060 -6.483 0.472 1.00 0.00 O ATOM 616 CB GLN A 40 -10.726 -3.789 0.658 1.00 0.00 C ATOM 617 CG GLN A 40 -11.330 -2.509 1.210 1.00 0.00 C ATOM 618 CD GLN A 40 -11.894 -2.684 2.607 1.00 0.00 C ATOM 619 OE1 GLN A 40 -11.682 -1.846 3.484 1.00 0.00 O ATOM 620 NE2 GLN A 40 -12.617 -3.776 2.822 1.00 0.00 N ATOM 0 H GLN A 40 -9.485 -2.560 2.486 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.179 -5.082 2.311 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.258 -3.572 -0.302 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.528 -4.503 0.468 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -10.568 -1.729 1.225 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -12.122 -2.168 0.543 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -12.768 -4.445 2.067 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -13.022 -3.947 3.743 1.00 0.00 H new ATOM 629 N GLY A 41 -7.663 -4.736 0.280 1.00 0.00 N ATOM 630 CA GLY A 41 -6.724 -5.470 -0.547 1.00 0.00 C ATOM 631 C GLY A 41 -5.437 -5.820 0.170 1.00 0.00 C ATOM 632 O GLY A 41 -5.093 -5.218 1.188 1.00 0.00 O ATOM 0 H GLY A 41 -7.399 -3.770 0.476 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.198 -6.388 -0.895 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.489 -4.877 -1.431 1.00 0.00 H new ATOM 636 N VAL A 42 -4.712 -6.782 -0.390 1.00 0.00 N ATOM 637 CA VAL A 42 -3.433 -7.212 0.165 1.00 0.00 C ATOM 638 C VAL A 42 -2.332 -6.912 -0.841 1.00 0.00 C ATOM 639 O VAL A 42 -2.515 -7.143 -2.037 1.00 0.00 O ATOM 640 CB VAL A 42 -3.431 -8.716 0.507 1.00 0.00 C ATOM 641 CG1 VAL A 42 -3.571 -9.555 -0.753 1.00 0.00 C ATOM 642 CG2 VAL A 42 -2.167 -9.088 1.267 1.00 0.00 C ATOM 0 H VAL A 42 -4.991 -7.282 -1.234 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.262 -6.666 1.092 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.288 -8.924 1.147 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.567 -10.612 -0.488 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.509 -9.309 -1.252 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.738 -9.346 -1.424 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.183 -10.153 1.500 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.294 -8.864 0.654 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.117 -8.515 2.193 1.00 0.00 H new ATOM 652 N TRP A 43 -1.213 -6.358 -0.389 1.00 0.00 N ATOM 653 CA TRP A 43 -0.159 -6.006 -1.331 1.00 0.00 C ATOM 654 C TRP A 43 0.934 -7.046 -1.496 1.00 0.00 C ATOM 655 O TRP A 43 1.174 -7.890 -0.632 1.00 0.00 O ATOM 656 CB TRP A 43 0.469 -4.650 -0.989 1.00 0.00 C ATOM 657 CG TRP A 43 1.449 -4.633 0.159 1.00 0.00 C ATOM 658 CD1 TRP A 43 2.219 -5.655 0.653 1.00 0.00 C ATOM 659 CD2 TRP A 43 1.776 -3.489 0.942 1.00 0.00 C ATOM 660 NE1 TRP A 43 2.997 -5.202 1.689 1.00 0.00 N ATOM 661 CE2 TRP A 43 2.740 -3.873 1.884 1.00 0.00 C ATOM 662 CE3 TRP A 43 1.339 -2.174 0.928 1.00 0.00 C ATOM 663 CZ2 TRP A 43 3.277 -2.977 2.803 1.00 0.00 C ATOM 664 CZ3 TRP A 43 1.866 -1.283 1.838 1.00 0.00 C ATOM 665 CH2 TRP A 43 2.824 -1.682 2.762 1.00 0.00 C ATOM 0 H TRP A 43 -1.015 -6.149 0.590 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.672 -5.953 -2.291 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.977 -4.276 -1.877 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.334 -3.949 -0.762 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.214 -6.669 0.281 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.658 -5.764 2.225 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.596 -1.852 0.214 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.021 -3.288 3.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.529 -0.257 1.833 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.219 -0.960 3.461 1.00 0.00 H new ATOM 676 N THR A 44 1.611 -6.915 -2.627 1.00 0.00 N ATOM 677 CA THR A 44 2.739 -7.746 -2.991 1.00 0.00 C ATOM 678 C THR A 44 3.867 -6.827 -3.434 1.00 0.00 C ATOM 679 O THR A 44 3.872 -6.345 -4.567 1.00 0.00 O ATOM 680 CB THR A 44 2.364 -8.722 -4.103 1.00 0.00 C ATOM 681 OG1 THR A 44 1.216 -8.274 -4.802 1.00 0.00 O ATOM 682 CG2 THR A 44 2.077 -10.104 -3.575 1.00 0.00 C ATOM 0 H THR A 44 1.383 -6.212 -3.330 1.00 0.00 H new ATOM 0 HA THR A 44 3.054 -8.345 -2.137 1.00 0.00 H new ATOM 0 HB THR A 44 3.225 -8.766 -4.770 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.995 -8.913 -5.511 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.815 -10.763 -4.403 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.962 -10.491 -3.069 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.247 -10.059 -2.870 1.00 0.00 H new ATOM 690 N TYR A 45 4.789 -6.537 -2.527 1.00 0.00 N ATOM 691 CA TYR A 45 5.880 -5.621 -2.837 1.00 0.00 C ATOM 692 C TYR A 45 7.123 -6.343 -3.337 1.00 0.00 C ATOM 693 O TYR A 45 7.463 -7.431 -2.872 1.00 0.00 O ATOM 694 CB TYR A 45 6.211 -4.742 -1.619 1.00 0.00 C ATOM 695 CG TYR A 45 7.683 -4.474 -1.389 1.00 0.00 C ATOM 696 CD1 TYR A 45 8.571 -5.491 -1.050 1.00 0.00 C ATOM 697 CD2 TYR A 45 8.177 -3.184 -1.515 1.00 0.00 C ATOM 698 CE1 TYR A 45 9.911 -5.227 -0.842 1.00 0.00 C ATOM 699 CE2 TYR A 45 9.516 -2.915 -1.308 1.00 0.00 C ATOM 700 CZ TYR A 45 10.378 -3.937 -0.972 1.00 0.00 C ATOM 701 OH TYR A 45 11.712 -3.668 -0.766 1.00 0.00 O ATOM 0 H TYR A 45 4.805 -6.917 -1.581 1.00 0.00 H new ATOM 0 HA TYR A 45 5.539 -4.981 -3.651 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.699 -3.786 -1.733 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.803 -5.218 -0.728 1.00 0.00 H new ATOM 0 HD1 TYR A 45 8.207 -6.503 -0.948 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.506 -2.380 -1.778 1.00 0.00 H new ATOM 0 HE1 TYR A 45 10.588 -6.026 -0.579 1.00 0.00 H new ATOM 0 HE2 TYR A 45 9.887 -1.906 -1.409 1.00 0.00 H new ATOM 0 HH TYR A 45 12.181 -4.497 -0.536 1.00 0.00 H new ATOM 711 N ASP A 46 7.805 -5.698 -4.274 1.00 0.00 N ATOM 712 CA ASP A 46 9.028 -6.225 -4.843 1.00 0.00 C ATOM 713 C ASP A 46 10.224 -5.468 -4.286 1.00 0.00 C ATOM 714 O ASP A 46 10.083 -4.354 -3.777 1.00 0.00 O ATOM 715 CB ASP A 46 8.994 -6.100 -6.360 1.00 0.00 C ATOM 716 CG ASP A 46 9.356 -7.397 -7.051 1.00 0.00 C ATOM 717 OD1 ASP A 46 9.079 -8.474 -6.482 1.00 0.00 O ATOM 718 OD2 ASP A 46 9.918 -7.342 -8.168 1.00 0.00 O ATOM 0 H ASP A 46 7.522 -4.796 -4.658 1.00 0.00 H new ATOM 0 HA ASP A 46 9.118 -7.278 -4.578 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.998 -5.789 -6.675 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.686 -5.318 -6.674 1.00 0.00 H new ATOM 723 N ASP A 47 11.399 -6.066 -4.406 1.00 0.00 N ATOM 724 CA ASP A 47 12.625 -5.444 -3.938 1.00 0.00 C ATOM 725 C ASP A 47 13.285 -4.729 -5.098 1.00 0.00 C ATOM 726 O ASP A 47 13.883 -3.663 -4.950 1.00 0.00 O ATOM 727 CB ASP A 47 13.561 -6.511 -3.378 1.00 0.00 C ATOM 728 CG ASP A 47 13.935 -6.257 -1.931 1.00 0.00 C ATOM 729 OD1 ASP A 47 13.083 -5.736 -1.179 1.00 0.00 O ATOM 730 OD2 ASP A 47 15.079 -6.580 -1.548 1.00 0.00 O ATOM 0 H ASP A 47 11.528 -6.986 -4.826 1.00 0.00 H new ATOM 0 HA ASP A 47 12.401 -4.727 -3.149 1.00 0.00 H new ATOM 0 HB2 ASP A 47 13.083 -7.487 -3.460 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.467 -6.548 -3.983 1.00 0.00 H new ATOM 735 N ALA A 48 13.138 -5.336 -6.259 1.00 0.00 N ATOM 736 CA ALA A 48 13.674 -4.799 -7.488 1.00 0.00 C ATOM 737 C ALA A 48 13.088 -3.427 -7.773 1.00 0.00 C ATOM 738 O ALA A 48 13.764 -2.537 -8.289 1.00 0.00 O ATOM 739 CB ALA A 48 13.337 -5.757 -8.621 1.00 0.00 C ATOM 0 H ALA A 48 12.641 -6.219 -6.374 1.00 0.00 H new ATOM 0 HA ALA A 48 14.755 -4.691 -7.398 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.735 -5.367 -9.558 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.780 -6.732 -8.417 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.255 -5.860 -8.701 1.00 0.00 H new ATOM 745 N THR A 49 11.815 -3.276 -7.436 1.00 0.00 N ATOM 746 CA THR A 49 11.106 -2.030 -7.660 1.00 0.00 C ATOM 747 C THR A 49 11.021 -1.215 -6.374 1.00 0.00 C ATOM 748 O THR A 49 11.184 0.005 -6.394 1.00 0.00 O ATOM 749 CB THR A 49 9.700 -2.309 -8.192 1.00 0.00 C ATOM 750 OG1 THR A 49 8.837 -2.708 -7.142 1.00 0.00 O ATOM 751 CG2 THR A 49 9.665 -3.390 -9.251 1.00 0.00 C ATOM 0 H THR A 49 11.251 -4.008 -7.004 1.00 0.00 H new ATOM 0 HA THR A 49 11.660 -1.453 -8.400 1.00 0.00 H new ATOM 0 HB THR A 49 9.369 -1.372 -8.641 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.310 -1.939 -6.842 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.638 -3.538 -9.586 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.283 -3.090 -10.097 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.049 -4.321 -8.834 1.00 0.00 H new ATOM 759 N LYS A 50 10.741 -1.898 -5.262 1.00 0.00 N ATOM 760 CA LYS A 50 10.609 -1.250 -3.958 1.00 0.00 C ATOM 761 C LYS A 50 9.215 -0.668 -3.832 1.00 0.00 C ATOM 762 O LYS A 50 9.011 0.434 -3.309 1.00 0.00 O ATOM 763 CB LYS A 50 11.649 -0.149 -3.785 1.00 0.00 C ATOM 764 CG LYS A 50 13.031 -0.537 -4.289 1.00 0.00 C ATOM 765 CD LYS A 50 14.046 -0.603 -3.158 1.00 0.00 C ATOM 766 CE LYS A 50 15.369 0.030 -3.557 1.00 0.00 C ATOM 767 NZ LYS A 50 15.504 1.406 -3.019 1.00 0.00 N ATOM 0 H LYS A 50 10.601 -2.908 -5.241 1.00 0.00 H new ATOM 0 HA LYS A 50 10.774 -1.994 -3.178 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.314 0.743 -4.315 1.00 0.00 H new ATOM 0 HB3 LYS A 50 11.716 0.114 -2.729 1.00 0.00 H new ATOM 0 HG2 LYS A 50 12.978 -1.505 -4.787 1.00 0.00 H new ATOM 0 HG3 LYS A 50 13.363 0.187 -5.034 1.00 0.00 H new ATOM 0 HD2 LYS A 50 13.648 -0.093 -2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 50 14.210 -1.643 -2.875 1.00 0.00 H new ATOM 0 HE2 LYS A 50 16.191 -0.585 -3.192 1.00 0.00 H new ATOM 0 HE3 LYS A 50 15.447 0.055 -4.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 16.419 1.805 -3.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 14.733 2.000 -3.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 15.455 1.379 -1.981 1.00 0.00 H new ATOM 781 N THR A 51 8.260 -1.407 -4.360 1.00 0.00 N ATOM 782 CA THR A 51 6.880 -0.974 -4.353 1.00 0.00 C ATOM 783 C THR A 51 5.924 -2.105 -4.030 1.00 0.00 C ATOM 784 O THR A 51 6.077 -3.217 -4.532 1.00 0.00 O ATOM 785 CB THR A 51 6.552 -0.381 -5.713 1.00 0.00 C ATOM 786 OG1 THR A 51 6.847 -1.298 -6.750 1.00 0.00 O ATOM 787 CG2 THR A 51 7.320 0.887 -5.979 1.00 0.00 C ATOM 0 H THR A 51 8.417 -2.313 -4.801 1.00 0.00 H new ATOM 0 HA THR A 51 6.757 -0.226 -3.569 1.00 0.00 H new ATOM 0 HB THR A 51 5.485 -0.157 -5.697 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.627 -0.895 -7.616 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.053 1.275 -6.962 1.00 0.00 H new ATOM 0 HG22 THR A 51 7.074 1.628 -5.218 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.389 0.678 -5.950 1.00 0.00 H new ATOM 795 N PHE A 52 4.912 -1.805 -3.225 1.00 0.00 N ATOM 796 CA PHE A 52 3.906 -2.804 -2.882 1.00 0.00 C ATOM 797 C PHE A 52 2.592 -2.464 -3.570 1.00 0.00 C ATOM 798 O PHE A 52 2.316 -1.302 -3.852 1.00 0.00 O ATOM 799 CB PHE A 52 3.694 -2.941 -1.360 1.00 0.00 C ATOM 800 CG PHE A 52 4.637 -2.140 -0.496 1.00 0.00 C ATOM 801 CD1 PHE A 52 4.723 -0.762 -0.609 1.00 0.00 C ATOM 802 CD2 PHE A 52 5.445 -2.782 0.432 1.00 0.00 C ATOM 803 CE1 PHE A 52 5.597 -0.044 0.184 1.00 0.00 C ATOM 804 CE2 PHE A 52 6.318 -2.070 1.223 1.00 0.00 C ATOM 805 CZ PHE A 52 6.395 -0.702 1.099 1.00 0.00 C ATOM 0 H PHE A 52 4.766 -0.889 -2.801 1.00 0.00 H new ATOM 0 HA PHE A 52 4.272 -3.768 -3.234 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.672 -2.642 -1.125 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.788 -3.993 -1.091 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.101 -0.244 -1.324 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.388 -3.856 0.535 1.00 0.00 H new ATOM 0 HE1 PHE A 52 5.656 1.030 0.089 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.941 -2.584 1.940 1.00 0.00 H new ATOM 0 HZ PHE A 52 7.080 -0.142 1.718 1.00 0.00 H new ATOM 815 N THR A 53 1.795 -3.481 -3.866 1.00 0.00 N ATOM 816 CA THR A 53 0.527 -3.271 -4.542 1.00 0.00 C ATOM 817 C THR A 53 -0.611 -3.953 -3.780 1.00 0.00 C ATOM 818 O THR A 53 -0.782 -5.167 -3.880 1.00 0.00 O ATOM 819 CB THR A 53 0.627 -3.809 -5.972 1.00 0.00 C ATOM 820 OG1 THR A 53 1.351 -2.917 -6.799 1.00 0.00 O ATOM 821 CG2 THR A 53 -0.713 -4.049 -6.620 1.00 0.00 C ATOM 0 H THR A 53 2.005 -4.455 -3.649 1.00 0.00 H new ATOM 0 HA THR A 53 0.306 -2.204 -4.576 1.00 0.00 H new ATOM 0 HB THR A 53 1.142 -4.765 -5.879 1.00 0.00 H new ATOM 0 HG1 THR A 53 1.403 -3.282 -7.707 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.565 -4.429 -7.631 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.274 -4.778 -6.036 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.270 -3.113 -6.662 1.00 0.00 H new ATOM 829 N VAL A 54 -1.393 -3.171 -3.027 1.00 0.00 N ATOM 830 CA VAL A 54 -2.509 -3.725 -2.256 1.00 0.00 C ATOM 831 C VAL A 54 -3.682 -4.053 -3.168 1.00 0.00 C ATOM 832 O VAL A 54 -4.503 -3.200 -3.484 1.00 0.00 O ATOM 833 CB VAL A 54 -2.962 -2.765 -1.122 1.00 0.00 C ATOM 834 CG1 VAL A 54 -4.462 -2.857 -0.854 1.00 0.00 C ATOM 835 CG2 VAL A 54 -2.195 -3.065 0.153 1.00 0.00 C ATOM 0 H VAL A 54 -1.275 -2.162 -2.936 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.155 -4.644 -1.790 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.747 -1.749 -1.453 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.732 -2.168 -0.054 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -5.010 -2.594 -1.759 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.717 -3.875 -0.558 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.520 -2.386 0.941 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.385 -4.094 0.458 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.128 -2.930 -0.024 1.00 0.00 H new ATOM 845 N GLN A 55 -3.750 -5.300 -3.590 1.00 0.00 N ATOM 846 CA GLN A 55 -4.820 -5.740 -4.473 1.00 0.00 C ATOM 847 C GLN A 55 -5.826 -6.618 -3.737 1.00 0.00 C ATOM 848 O GLN A 55 -5.468 -7.641 -3.157 1.00 0.00 O ATOM 849 CB GLN A 55 -4.244 -6.502 -5.664 1.00 0.00 C ATOM 850 CG GLN A 55 -3.572 -5.624 -6.705 1.00 0.00 C ATOM 851 CD GLN A 55 -2.448 -6.343 -7.426 1.00 0.00 C ATOM 852 OE1 GLN A 55 -1.430 -6.689 -6.825 1.00 0.00 O ATOM 853 NE2 GLN A 55 -2.629 -6.579 -8.720 1.00 0.00 N ATOM 0 H GLN A 55 -3.081 -6.027 -3.338 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.341 -4.851 -4.829 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -3.520 -7.230 -5.298 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -5.046 -7.063 -6.143 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -4.314 -5.293 -7.432 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -3.178 -4.730 -6.223 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.488 -6.275 -9.179 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -1.909 -7.064 -9.255 1.00 0.00 H new ATOM 862 N ALA A 56 -7.090 -6.211 -3.777 1.00 0.00 N ATOM 863 CA ALA A 56 -8.158 -6.961 -3.127 1.00 0.00 C ATOM 864 C ALA A 56 -8.769 -7.981 -4.080 1.00 0.00 C ATOM 865 O ALA A 56 -8.484 -9.186 -3.918 1.00 0.00 O ATOM 866 CB ALA A 56 -9.232 -6.013 -2.613 1.00 0.00 C ATOM 867 OXT ALA A 56 -9.524 -7.567 -4.984 1.00 0.00 O ATOM 0 H ALA A 56 -7.400 -5.364 -4.254 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.727 -7.500 -2.283 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -10.023 -6.587 -2.130 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.793 -5.322 -1.893 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.650 -5.450 -3.447 1.00 0.00 H new TER 873 ALA A 56