USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 372 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 84 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 ASN : amide:sc= 1.63 K(o=1.6,f=-8.9!) USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0821 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.266 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= -0.158 K(o=-0.16,f=-1.5) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 95:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -1.020 6.186 9.619 1.00 1.00 N ATOM 2 CA ALA A 79 0.163 5.688 8.860 1.00 1.00 C ATOM 3 C ALA A 79 0.441 6.558 7.632 1.00 1.00 C ATOM 4 O ALA A 79 -0.457 7.225 7.135 1.00 1.00 O ATOM 5 CB ALA A 79 -0.077 4.221 8.455 1.00 1.00 C ATOM 0 HA ALA A 79 1.044 5.745 9.499 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.785 3.851 7.900 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.219 3.615 9.350 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -0.967 4.157 7.829 1.00 1.00 H new ATOM 11 N ARG A 80 1.676 6.535 7.114 1.00 1.00 N ATOM 12 CA ARG A 80 2.127 7.191 5.859 1.00 1.00 C ATOM 13 C ARG A 80 1.459 6.596 4.592 1.00 1.00 C ATOM 14 O ARG A 80 2.117 6.001 3.742 1.00 1.00 O ATOM 15 CB ARG A 80 3.673 7.178 5.798 1.00 1.00 C ATOM 16 CG ARG A 80 4.293 8.040 6.911 1.00 1.00 C ATOM 17 CD ARG A 80 4.330 9.534 6.568 1.00 1.00 C ATOM 18 NE ARG A 80 4.482 10.358 7.786 1.00 1.00 N ATOM 19 CZ ARG A 80 3.514 10.934 8.481 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.259 10.815 8.182 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.758 11.707 9.488 1.00 1.00 N ATOM 0 H ARG A 80 2.435 6.034 7.576 1.00 1.00 H new ATOM 0 HA ARG A 80 1.797 8.230 5.874 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.032 6.153 5.889 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.002 7.546 4.826 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.725 7.899 7.830 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.308 7.694 7.107 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.156 9.733 5.886 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.413 9.813 6.049 1.00 1.00 H new ATOM 0 HE ARG A 80 5.433 10.497 8.127 1.00 1.00 H new ATOM 0 HH11 ARG A 80 1.977 10.256 7.377 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.553 11.281 8.752 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.721 11.889 9.769 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.987 12.135 10.001 1.00 1.00 H new ATOM 35 N LYS A 81 0.130 6.713 4.508 1.00 1.00 N ATOM 36 CA LYS A 81 -0.758 6.290 3.424 1.00 1.00 C ATOM 37 C LYS A 81 -0.320 6.894 2.095 1.00 1.00 C ATOM 38 O LYS A 81 -0.037 8.085 1.964 1.00 1.00 O ATOM 39 CB LYS A 81 -2.196 6.737 3.752 1.00 1.00 C ATOM 40 CG LYS A 81 -2.872 5.909 4.860 1.00 1.00 C ATOM 41 CD LYS A 81 -3.827 6.757 5.715 1.00 1.00 C ATOM 42 CE LYS A 81 -4.642 5.856 6.656 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.348 6.649 7.701 1.00 1.00 N ATOM 0 H LYS A 81 -0.398 7.145 5.266 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.715 5.205 3.333 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.180 7.784 4.054 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.800 6.675 2.847 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.425 5.085 4.410 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -2.108 5.468 5.500 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.258 7.482 6.297 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.499 7.323 5.070 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.370 5.288 6.077 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.980 5.133 7.133 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.888 6.008 8.318 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.652 7.172 8.270 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -5.998 7.321 7.246 1.00 1.00 H new ATOM 57 N VAL A 82 -0.294 6.020 1.103 1.00 1.00 N ATOM 58 CA VAL A 82 -0.080 6.352 -0.308 1.00 1.00 C ATOM 59 C VAL A 82 -1.330 6.983 -0.918 1.00 1.00 C ATOM 60 O VAL A 82 -2.444 6.481 -0.749 1.00 1.00 O ATOM 61 CB VAL A 82 0.248 5.079 -1.115 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.385 5.346 -2.623 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.526 4.419 -0.595 1.00 1.00 C ATOM 0 H VAL A 82 -0.426 5.020 1.257 1.00 1.00 H new ATOM 0 HA VAL A 82 0.750 7.057 -0.353 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.597 4.405 -0.975 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.616 4.414 -3.138 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.551 5.751 -3.007 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.188 6.063 -2.794 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.737 3.523 -1.180 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.359 5.116 -0.686 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.394 4.146 0.452 1.00 1.00 H new ATOM 73 N LYS A 83 -1.143 8.051 -1.686 1.00 1.00 N ATOM 74 CA LYS A 83 -2.148 8.634 -2.555 1.00 1.00 C ATOM 75 C LYS A 83 -1.694 8.373 -3.985 1.00 1.00 C ATOM 76 O LYS A 83 -0.561 8.677 -4.365 1.00 1.00 O ATOM 77 CB LYS A 83 -2.324 10.142 -2.333 1.00 1.00 C ATOM 78 CG LYS A 83 -3.513 10.438 -1.412 1.00 1.00 C ATOM 79 CD LYS A 83 -3.623 11.953 -1.196 1.00 1.00 C ATOM 80 CE LYS A 83 -5.011 12.382 -0.702 1.00 1.00 C ATOM 81 NZ LYS A 83 -5.266 11.999 0.717 1.00 1.00 N ATOM 0 H LYS A 83 -0.254 8.549 -1.719 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.116 8.182 -2.339 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.414 10.556 -1.899 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.473 10.637 -3.292 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.433 10.054 -1.853 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.382 9.931 -0.456 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.871 12.268 -0.473 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.400 12.466 -2.131 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.110 13.463 -0.805 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.773 11.931 -1.337 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -6.217 12.314 0.996 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -5.201 10.966 0.815 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.558 12.450 1.331 1.00 1.00 H new ATOM 95 N GLN A 84 -2.559 7.740 -4.763 1.00 1.00 N ATOM 96 CA GLN A 84 -2.381 7.647 -6.194 1.00 1.00 C ATOM 97 C GLN A 84 -2.959 8.950 -6.739 1.00 1.00 C ATOM 98 O GLN A 84 -3.960 9.461 -6.239 1.00 1.00 O ATOM 99 CB GLN A 84 -3.074 6.393 -6.762 1.00 1.00 C ATOM 100 CG GLN A 84 -3.783 6.569 -8.108 1.00 1.00 C ATOM 101 CD GLN A 84 -4.405 5.264 -8.600 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.610 5.063 -8.528 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.626 4.326 -9.096 1.00 1.00 N ATOM 0 H GLN A 84 -3.400 7.279 -4.416 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.337 7.532 -6.484 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.327 5.606 -6.867 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.804 6.044 -6.032 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.560 7.328 -8.013 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.071 6.933 -8.848 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.620 4.481 -9.162 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -4.028 3.445 -9.415 1.00 1.00 H new ATOM 112 N TYR A 85 -2.356 9.446 -7.804 1.00 1.00 N ATOM 113 CA TYR A 85 -2.837 10.600 -8.552 1.00 1.00 C ATOM 114 C TYR A 85 -2.891 10.208 -10.029 1.00 1.00 C ATOM 115 O TYR A 85 -2.000 9.509 -10.507 1.00 1.00 O ATOM 116 CB TYR A 85 -1.906 11.802 -8.313 1.00 1.00 C ATOM 117 CG TYR A 85 -1.681 12.194 -6.862 1.00 1.00 C ATOM 118 CD1 TYR A 85 -0.610 11.646 -6.132 1.00 1.00 C ATOM 119 CD2 TYR A 85 -2.523 13.148 -6.259 1.00 1.00 C ATOM 120 CE1 TYR A 85 -0.376 12.063 -4.807 1.00 1.00 C ATOM 121 CE2 TYR A 85 -2.299 13.578 -4.935 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.208 13.036 -4.210 1.00 1.00 C ATOM 123 OH TYR A 85 -0.951 13.436 -2.936 1.00 1.00 O ATOM 0 H TYR A 85 -1.497 9.050 -8.185 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.833 10.896 -8.223 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.938 11.581 -8.763 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.315 12.663 -8.842 1.00 1.00 H new ATOM 0 HD1 TYR A 85 0.032 10.906 -6.587 1.00 1.00 H new ATOM 0 HD2 TYR A 85 -3.352 13.556 -6.818 1.00 1.00 H new ATOM 0 HE1 TYR A 85 0.442 11.637 -4.246 1.00 1.00 H new ATOM 0 HE2 TYR A 85 -2.949 14.310 -4.480 1.00 1.00 H new ATOM 0 HH TYR A 85 -1.609 14.110 -2.666 1.00 1.00 H new ATOM 133 N LYS A 86 -3.910 10.655 -10.762 1.00 1.00 N ATOM 134 CA LYS A 86 -4.095 10.389 -12.199 1.00 1.00 C ATOM 135 C LYS A 86 -4.435 11.693 -12.909 1.00 1.00 C ATOM 136 O LYS A 86 -5.199 12.486 -12.373 1.00 1.00 O ATOM 137 CB LYS A 86 -5.196 9.325 -12.362 1.00 1.00 C ATOM 138 CG LYS A 86 -5.584 9.072 -13.828 1.00 1.00 C ATOM 139 CD LYS A 86 -6.440 7.806 -13.961 1.00 1.00 C ATOM 140 CE LYS A 86 -6.746 7.514 -15.437 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.616 6.313 -15.595 1.00 1.00 N ATOM 0 H LYS A 86 -4.654 11.229 -10.367 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.183 10.001 -12.652 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.857 8.390 -11.916 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.081 9.640 -11.808 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.134 9.929 -14.215 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.683 8.971 -14.434 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.917 6.959 -13.518 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.371 7.930 -13.408 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.235 8.379 -15.885 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.812 7.360 -15.978 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.800 6.148 -16.605 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.138 5.483 -15.190 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.517 6.469 -15.100 1.00 1.00 H new ATOM 155 N ASN A 87 -3.884 11.918 -14.097 1.00 1.00 N ATOM 156 CA ASN A 87 -4.034 13.183 -14.819 1.00 1.00 C ATOM 157 C ASN A 87 -4.988 13.058 -16.027 1.00 1.00 C ATOM 158 O ASN A 87 -4.612 12.461 -17.040 1.00 1.00 O ATOM 159 CB ASN A 87 -2.631 13.653 -15.212 1.00 1.00 C ATOM 160 CG ASN A 87 -2.615 15.034 -15.831 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.571 15.505 -16.426 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.529 15.749 -15.686 1.00 1.00 N ATOM 0 H ASN A 87 -3.318 11.228 -14.591 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.504 13.930 -14.180 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -1.994 13.651 -14.328 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.201 12.941 -15.917 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.485 16.693 -16.069 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.726 15.362 -15.190 1.00 1.00 H new ATOM 169 N PRO A 88 -6.198 13.660 -15.974 1.00 1.00 N ATOM 170 CA PRO A 88 -7.158 13.692 -17.088 1.00 1.00 C ATOM 171 C PRO A 88 -6.607 14.201 -18.434 1.00 1.00 C ATOM 172 O PRO A 88 -7.108 13.812 -19.493 1.00 1.00 O ATOM 173 CB PRO A 88 -8.300 14.600 -16.608 1.00 1.00 C ATOM 174 CG PRO A 88 -8.251 14.481 -15.090 1.00 1.00 C ATOM 175 CD PRO A 88 -6.761 14.338 -14.814 1.00 1.00 C ATOM 0 HA PRO A 88 -7.461 12.669 -17.311 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.154 15.630 -16.933 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.262 14.274 -17.003 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.671 15.360 -14.601 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.814 13.618 -14.733 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.296 15.313 -14.669 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.587 13.764 -13.904 1.00 1.00 H new ATOM 183 N HIS A 89 -5.585 15.070 -18.410 1.00 1.00 N ATOM 184 CA HIS A 89 -5.025 15.733 -19.600 1.00 1.00 C ATOM 185 C HIS A 89 -3.943 14.917 -20.326 1.00 1.00 C ATOM 186 O HIS A 89 -3.650 15.207 -21.489 1.00 1.00 O ATOM 187 CB HIS A 89 -4.484 17.114 -19.190 1.00 1.00 C ATOM 188 CG HIS A 89 -5.513 17.967 -18.491 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.540 18.663 -19.104 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.612 18.175 -17.144 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.248 19.294 -18.143 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.697 19.013 -16.944 1.00 1.00 N ATOM 0 H HIS A 89 -5.114 15.338 -17.546 1.00 1.00 H new ATOM 0 HA HIS A 89 -5.835 15.833 -20.322 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.624 16.981 -18.534 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.129 17.637 -20.078 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -4.967 17.764 -16.381 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.113 19.920 -18.307 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.024 19.359 -16.042 1.00 1.00 H new ATOM 201 N THR A 90 -3.360 13.904 -19.673 1.00 1.00 N ATOM 202 CA THR A 90 -2.224 13.115 -20.204 1.00 1.00 C ATOM 203 C THR A 90 -2.430 11.598 -20.133 1.00 1.00 C ATOM 204 O THR A 90 -1.793 10.859 -20.887 1.00 1.00 O ATOM 205 CB THR A 90 -0.933 13.445 -19.443 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.059 12.991 -18.116 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.646 14.939 -19.353 1.00 1.00 C ATOM 0 H THR A 90 -3.663 13.599 -18.748 1.00 1.00 H new ATOM 0 HA THR A 90 -2.154 13.398 -21.254 1.00 1.00 H new ATOM 0 HB THR A 90 -0.125 12.963 -19.993 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.238 13.195 -17.621 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.281 15.099 -18.802 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.547 15.352 -20.357 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.466 15.436 -18.835 1.00 1.00 H new ATOM 215 N GLY A 91 -3.310 11.120 -19.242 1.00 1.00 N ATOM 216 CA GLY A 91 -3.501 9.697 -18.952 1.00 1.00 C ATOM 217 C GLY A 91 -2.389 9.072 -18.092 1.00 1.00 C ATOM 218 O GLY A 91 -2.377 7.853 -17.914 1.00 1.00 O ATOM 0 H GLY A 91 -3.920 11.726 -18.693 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.455 9.567 -18.442 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.566 9.152 -19.894 1.00 1.00 H new ATOM 222 N GLU A 92 -1.454 9.869 -17.557 1.00 1.00 N ATOM 223 CA GLU A 92 -0.441 9.417 -16.620 1.00 1.00 C ATOM 224 C GLU A 92 -1.030 9.265 -15.221 1.00 1.00 C ATOM 225 O GLU A 92 -2.009 9.902 -14.831 1.00 1.00 O ATOM 226 CB GLU A 92 0.751 10.385 -16.561 1.00 1.00 C ATOM 227 CG GLU A 92 1.712 10.198 -17.735 1.00 1.00 C ATOM 228 CD GLU A 92 2.700 9.038 -17.497 1.00 1.00 C ATOM 229 OE1 GLU A 92 2.283 7.853 -17.530 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.908 9.301 -17.282 1.00 1.00 O ATOM 0 H GLU A 92 -1.388 10.863 -17.774 1.00 1.00 H new ATOM 0 HA GLU A 92 -0.087 8.450 -16.976 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.383 11.411 -16.556 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.291 10.236 -15.626 1.00 1.00 H new ATOM 0 HG2 GLU A 92 1.141 10.007 -18.643 1.00 1.00 H new ATOM 0 HG3 GLU A 92 2.269 11.121 -17.897 1.00 1.00 H new ATOM 237 N VAL A 93 -0.350 8.429 -14.454 1.00 1.00 N ATOM 238 CA VAL A 93 -0.645 8.072 -13.069 1.00 1.00 C ATOM 239 C VAL A 93 0.657 8.052 -12.255 1.00 1.00 C ATOM 240 O VAL A 93 1.751 7.838 -12.780 1.00 1.00 O ATOM 241 CB VAL A 93 -1.335 6.697 -13.016 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.875 6.309 -11.626 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.515 6.622 -13.999 1.00 1.00 C ATOM 0 H VAL A 93 0.479 7.948 -14.802 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.319 8.813 -12.639 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.544 5.997 -13.286 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.345 5.327 -11.679 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -1.052 6.279 -10.911 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.610 7.046 -11.303 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.979 5.638 -13.936 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.249 7.387 -13.745 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.154 6.788 -15.014 1.00 1.00 H new ATOM 253 N ILE A 94 0.508 8.258 -10.954 1.00 1.00 N ATOM 254 CA ILE A 94 1.549 8.255 -9.923 1.00 1.00 C ATOM 255 C ILE A 94 0.981 7.662 -8.633 1.00 1.00 C ATOM 256 O ILE A 94 -0.230 7.565 -8.456 1.00 1.00 O ATOM 257 CB ILE A 94 2.100 9.672 -9.592 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.527 10.830 -10.434 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.638 9.663 -9.649 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.923 12.197 -9.878 1.00 1.00 C ATOM 0 H ILE A 94 -0.412 8.446 -10.556 1.00 1.00 H new ATOM 0 HA ILE A 94 2.372 7.662 -10.322 1.00 1.00 H new ATOM 0 HB ILE A 94 1.752 9.883 -8.581 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.881 10.741 -11.461 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.440 10.752 -10.464 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.017 10.658 -9.416 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.025 8.949 -8.922 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.963 9.376 -10.649 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.497 12.981 -10.503 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.546 12.299 -8.860 1.00 1.00 H new ATOM 0 HD13 ILE A 94 3.009 12.287 -9.873 1.00 1.00 H new ATOM 272 N GLU A 95 1.881 7.379 -7.696 1.00 1.00 N ATOM 273 CA GLU A 95 1.635 6.932 -6.324 1.00 1.00 C ATOM 274 C GLU A 95 2.740 7.479 -5.411 1.00 1.00 C ATOM 275 O GLU A 95 3.923 7.210 -5.635 1.00 1.00 O ATOM 276 CB GLU A 95 1.681 5.404 -6.263 1.00 1.00 C ATOM 277 CG GLU A 95 0.358 4.768 -6.679 1.00 1.00 C ATOM 278 CD GLU A 95 0.469 3.231 -6.740 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.738 2.589 -5.696 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.282 2.650 -7.836 1.00 1.00 O ATOM 0 H GLU A 95 2.879 7.462 -7.889 1.00 1.00 H new ATOM 0 HA GLU A 95 0.657 7.291 -6.002 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.477 5.040 -6.913 1.00 1.00 H new ATOM 0 HB3 GLU A 95 1.929 5.090 -5.249 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.422 5.050 -5.972 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.058 5.152 -7.654 1.00 1.00 H new ATOM 287 N THR A 96 2.365 8.249 -4.391 1.00 1.00 N ATOM 288 CA THR A 96 3.308 8.868 -3.438 1.00 1.00 C ATOM 289 C THR A 96 2.667 8.954 -2.048 1.00 1.00 C ATOM 290 O THR A 96 1.443 9.036 -1.929 1.00 1.00 O ATOM 291 CB THR A 96 3.812 10.259 -3.912 1.00 1.00 C ATOM 292 OG1 THR A 96 3.210 11.312 -3.186 1.00 1.00 O ATOM 293 CG2 THR A 96 3.570 10.589 -5.396 1.00 1.00 C ATOM 0 H THR A 96 1.389 8.468 -4.194 1.00 1.00 H new ATOM 0 HA THR A 96 4.189 8.228 -3.385 1.00 1.00 H new ATOM 0 HB THR A 96 4.886 10.183 -3.740 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.552 12.171 -3.511 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.961 11.582 -5.616 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.077 9.853 -6.020 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.500 10.566 -5.604 1.00 1.00 H new ATOM 301 N LYS A 97 3.462 8.922 -0.973 1.00 1.00 N ATOM 302 CA LYS A 97 2.987 9.120 0.411 1.00 1.00 C ATOM 303 C LYS A 97 3.029 10.601 0.842 1.00 1.00 C ATOM 304 O LYS A 97 2.846 10.911 2.024 1.00 1.00 O ATOM 305 CB LYS A 97 3.816 8.252 1.368 1.00 1.00 C ATOM 306 CG LYS A 97 3.845 6.752 1.027 1.00 1.00 C ATOM 307 CD LYS A 97 4.891 6.018 1.875 1.00 1.00 C ATOM 308 CE LYS A 97 4.880 4.510 1.592 1.00 1.00 C ATOM 309 NZ LYS A 97 5.980 3.808 2.316 1.00 1.00 N ATOM 0 H LYS A 97 4.467 8.756 -1.035 1.00 1.00 H new ATOM 0 HA LYS A 97 1.942 8.814 0.452 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.840 8.626 1.379 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.422 8.372 2.377 1.00 1.00 H new ATOM 0 HG2 LYS A 97 2.861 6.317 1.200 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.071 6.620 -0.031 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.881 6.422 1.665 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.693 6.193 2.932 1.00 1.00 H new ATOM 0 HE2 LYS A 97 3.920 4.090 1.892 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.982 4.339 0.520 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 5.943 2.791 2.102 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 6.897 4.193 2.011 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 5.868 3.951 3.340 1.00 1.00 H new ATOM 323 N GLY A 98 3.320 11.500 -0.101 1.00 1.00 N ATOM 324 CA GLY A 98 3.555 12.927 0.098 1.00 1.00 C ATOM 325 C GLY A 98 4.860 13.425 -0.539 1.00 1.00 C ATOM 326 O GLY A 98 5.487 12.743 -1.359 1.00 1.00 O ATOM 0 H GLY A 98 3.402 11.232 -1.082 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.719 13.487 -0.320 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.578 13.138 1.167 1.00 1.00 H new ATOM 330 N GLY A 99 5.265 14.627 -0.131 1.00 1.00 N ATOM 331 CA GLY A 99 6.567 15.218 -0.429 1.00 1.00 C ATOM 332 C GLY A 99 6.780 15.760 -1.851 1.00 1.00 C ATOM 333 O GLY A 99 5.996 15.553 -2.780 1.00 1.00 O ATOM 0 H GLY A 99 4.675 15.236 0.435 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.737 16.034 0.273 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.332 14.466 -0.235 1.00 1.00 H new ATOM 337 N ASN A 100 7.904 16.465 -2.000 1.00 1.00 N ATOM 338 CA ASN A 100 8.503 16.925 -3.250 1.00 1.00 C ATOM 339 C ASN A 100 8.778 15.695 -4.150 1.00 1.00 C ATOM 340 O ASN A 100 9.713 14.930 -3.905 1.00 1.00 O ATOM 341 CB ASN A 100 9.762 17.730 -2.852 1.00 1.00 C ATOM 342 CG ASN A 100 10.809 17.969 -3.931 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.603 17.774 -5.122 1.00 1.00 O ATOM 344 ND2 ASN A 100 11.973 18.420 -3.512 1.00 1.00 N ATOM 0 H ASN A 100 8.457 16.748 -1.191 1.00 1.00 H new ATOM 0 HA ASN A 100 7.859 17.577 -3.840 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.437 18.700 -2.477 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.245 17.213 -2.023 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.717 18.612 -4.183 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.130 18.578 -2.517 1.00 1.00 H new ATOM 351 N HIS A 101 7.916 15.479 -5.157 1.00 1.00 N ATOM 352 CA HIS A 101 8.021 14.391 -6.143 1.00 1.00 C ATOM 353 C HIS A 101 7.879 14.962 -7.564 1.00 1.00 C ATOM 354 O HIS A 101 6.952 15.727 -7.819 1.00 1.00 O ATOM 355 CB HIS A 101 6.999 13.291 -5.788 1.00 1.00 C ATOM 356 CG HIS A 101 7.214 12.002 -6.549 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.203 11.060 -6.315 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.466 11.555 -7.606 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.059 10.065 -7.212 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.014 10.349 -8.015 1.00 1.00 N ATOM 0 H HIS A 101 7.103 16.074 -5.312 1.00 1.00 H new ATOM 0 HA HIS A 101 9.003 13.919 -6.114 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.054 13.086 -4.719 1.00 1.00 H new ATOM 0 HB3 HIS A 101 5.994 13.660 -5.991 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.609 12.050 -8.040 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.680 9.184 -7.277 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.683 9.775 -8.791 1.00 1.00 H new ATOM 369 N LYS A 102 8.764 14.574 -8.493 1.00 1.00 N ATOM 370 CA LYS A 102 8.921 15.193 -9.828 1.00 1.00 C ATOM 371 C LYS A 102 7.630 15.362 -10.638 1.00 1.00 C ATOM 372 O LYS A 102 7.182 16.490 -10.810 1.00 1.00 O ATOM 373 CB LYS A 102 10.049 14.471 -10.588 1.00 1.00 C ATOM 374 CG LYS A 102 10.541 15.317 -11.765 1.00 1.00 C ATOM 375 CD LYS A 102 11.893 14.805 -12.277 1.00 1.00 C ATOM 376 CE LYS A 102 12.641 15.995 -12.876 1.00 1.00 C ATOM 377 NZ LYS A 102 14.061 15.664 -13.163 1.00 1.00 N ATOM 0 H LYS A 102 9.411 13.800 -8.338 1.00 1.00 H new ATOM 0 HA LYS A 102 9.209 16.232 -9.668 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.878 14.267 -9.910 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.690 13.508 -10.952 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.808 15.288 -12.571 1.00 1.00 H new ATOM 0 HG3 LYS A 102 10.635 16.358 -11.456 1.00 1.00 H new ATOM 0 HD2 LYS A 102 12.467 14.362 -11.464 1.00 1.00 H new ATOM 0 HD3 LYS A 102 11.749 14.027 -13.026 1.00 1.00 H new ATOM 0 HE2 LYS A 102 12.148 16.309 -13.796 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.596 16.838 -12.186 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.536 16.496 -13.568 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 14.538 15.388 -12.281 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.104 14.876 -13.841 1.00 1.00 H new ATOM 391 N THR A 103 6.979 14.276 -11.065 1.00 1.00 N ATOM 392 CA THR A 103 5.759 14.354 -11.909 1.00 1.00 C ATOM 393 C THR A 103 4.624 15.103 -11.209 1.00 1.00 C ATOM 394 O THR A 103 3.971 15.956 -11.807 1.00 1.00 O ATOM 395 CB THR A 103 5.276 12.961 -12.342 1.00 1.00 C ATOM 396 OG1 THR A 103 6.335 12.273 -12.973 1.00 1.00 O ATOM 397 CG2 THR A 103 4.108 13.074 -13.325 1.00 1.00 C ATOM 0 H THR A 103 7.270 13.323 -10.845 1.00 1.00 H new ATOM 0 HA THR A 103 6.041 14.916 -12.800 1.00 1.00 H new ATOM 0 HB THR A 103 4.945 12.420 -11.456 1.00 1.00 H new ATOM 0 HG1 THR A 103 6.029 11.384 -13.248 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.782 12.076 -13.619 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.281 13.601 -12.849 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.428 13.626 -14.209 1.00 1.00 H new ATOM 405 N LEU A 104 4.444 14.838 -9.909 1.00 1.00 N ATOM 406 CA LEU A 104 3.441 15.496 -9.066 1.00 1.00 C ATOM 407 C LEU A 104 3.638 17.025 -9.037 1.00 1.00 C ATOM 408 O LEU A 104 2.662 17.770 -9.114 1.00 1.00 O ATOM 409 CB LEU A 104 3.512 14.854 -7.660 1.00 1.00 C ATOM 410 CG LEU A 104 2.449 15.326 -6.648 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.029 15.017 -7.122 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.663 14.622 -5.309 1.00 1.00 C ATOM 0 H LEU A 104 5.002 14.148 -9.406 1.00 1.00 H new ATOM 0 HA LEU A 104 2.442 15.347 -9.476 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.425 13.773 -7.771 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.498 15.053 -7.241 1.00 1.00 H new ATOM 0 HG LEU A 104 2.560 16.406 -6.548 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.313 15.367 -6.378 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.844 15.522 -8.070 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.916 13.941 -7.256 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.910 14.958 -4.597 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.577 13.544 -5.447 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.656 14.860 -4.927 1.00 1.00 H new ATOM 424 N LYS A 105 4.893 17.503 -9.013 1.00 1.00 N ATOM 425 CA LYS A 105 5.229 18.933 -9.080 1.00 1.00 C ATOM 426 C LYS A 105 4.924 19.538 -10.449 1.00 1.00 C ATOM 427 O LYS A 105 4.445 20.668 -10.505 1.00 1.00 O ATOM 428 CB LYS A 105 6.701 19.137 -8.661 1.00 1.00 C ATOM 429 CG LYS A 105 7.195 20.596 -8.723 1.00 1.00 C ATOM 430 CD LYS A 105 6.437 21.590 -7.828 1.00 1.00 C ATOM 431 CE LYS A 105 6.746 21.384 -6.338 1.00 1.00 C ATOM 432 NZ LYS A 105 5.986 22.341 -5.483 1.00 1.00 N ATOM 0 H LYS A 105 5.712 16.899 -8.946 1.00 1.00 H new ATOM 0 HA LYS A 105 4.592 19.471 -8.378 1.00 1.00 H new ATOM 0 HB2 LYS A 105 6.829 18.768 -7.643 1.00 1.00 H new ATOM 0 HB3 LYS A 105 7.335 18.526 -9.304 1.00 1.00 H new ATOM 0 HG2 LYS A 105 8.249 20.616 -8.447 1.00 1.00 H new ATOM 0 HG3 LYS A 105 7.129 20.940 -9.755 1.00 1.00 H new ATOM 0 HD2 LYS A 105 6.701 22.608 -8.114 1.00 1.00 H new ATOM 0 HD3 LYS A 105 5.365 21.480 -7.993 1.00 1.00 H new ATOM 0 HE2 LYS A 105 6.497 20.362 -6.052 1.00 1.00 H new ATOM 0 HE3 LYS A 105 7.815 21.511 -6.166 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.219 22.174 -4.483 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 6.243 23.315 -5.740 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 4.966 22.202 -5.629 1.00 1.00 H new ATOM 446 N GLU A 106 5.115 18.805 -11.548 1.00 1.00 N ATOM 447 CA GLU A 106 4.809 19.329 -12.883 1.00 1.00 C ATOM 448 C GLU A 106 3.317 19.547 -13.037 1.00 1.00 C ATOM 449 O GLU A 106 2.876 20.568 -13.546 1.00 1.00 O ATOM 450 CB GLU A 106 5.255 18.393 -14.008 1.00 1.00 C ATOM 451 CG GLU A 106 6.674 17.886 -13.832 1.00 1.00 C ATOM 452 CD GLU A 106 7.213 17.267 -15.132 1.00 1.00 C ATOM 453 OE1 GLU A 106 7.014 16.051 -15.364 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.845 17.998 -15.938 1.00 1.00 O ATOM 0 H GLU A 106 5.478 17.852 -11.542 1.00 1.00 H new ATOM 0 HA GLU A 106 5.359 20.266 -12.966 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.575 17.543 -14.056 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.178 18.917 -14.961 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.320 18.708 -13.523 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.700 17.143 -13.035 1.00 1.00 H new ATOM 461 N TRP A 107 2.527 18.598 -12.545 1.00 1.00 N ATOM 462 CA TRP A 107 1.065 18.706 -12.576 1.00 1.00 C ATOM 463 C TRP A 107 0.548 19.909 -11.771 1.00 1.00 C ATOM 464 O TRP A 107 -0.367 20.610 -12.211 1.00 1.00 O ATOM 465 CB TRP A 107 0.426 17.405 -12.094 1.00 1.00 C ATOM 466 CG TRP A 107 0.671 16.158 -12.887 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.495 15.996 -13.950 1.00 1.00 C ATOM 468 CD2 TRP A 107 0.079 14.848 -12.646 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.452 14.683 -14.374 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.642 13.924 -13.570 1.00 1.00 C ATOM 471 CE3 TRP A 107 -0.876 14.349 -11.735 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.334 12.561 -13.551 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.244 12.990 -11.753 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.627 12.095 -12.644 1.00 1.00 C ATOM 0 H TRP A 107 2.873 17.739 -12.117 1.00 1.00 H new ATOM 0 HA TRP A 107 0.773 18.878 -13.612 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.768 17.224 -11.075 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.652 17.562 -12.045 1.00 1.00 H new ATOM 0 HD1 TRP A 107 2.094 16.775 -14.397 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.959 14.323 -15.183 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.329 15.016 -11.017 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.829 11.877 -14.225 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.006 12.632 -11.077 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -0.894 11.049 -12.630 1.00 1.00 H new ATOM 485 N LYS A 108 1.172 20.211 -10.622 1.00 1.00 N ATOM 486 CA LYS A 108 0.869 21.429 -9.850 1.00 1.00 C ATOM 487 C LYS A 108 1.252 22.703 -10.607 1.00 1.00 C ATOM 488 O LYS A 108 0.544 23.703 -10.497 1.00 1.00 O ATOM 489 CB LYS A 108 1.592 21.422 -8.497 1.00 1.00 C ATOM 490 CG LYS A 108 1.011 20.375 -7.549 1.00 1.00 C ATOM 491 CD LYS A 108 1.621 20.568 -6.160 1.00 1.00 C ATOM 492 CE LYS A 108 1.157 19.440 -5.233 1.00 1.00 C ATOM 493 NZ LYS A 108 1.584 19.689 -3.839 1.00 1.00 N ATOM 0 H LYS A 108 1.894 19.625 -10.204 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.209 21.428 -9.691 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.652 21.223 -8.653 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.517 22.408 -8.039 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.074 20.472 -7.501 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.226 19.372 -7.918 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.709 20.573 -6.227 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.323 21.534 -5.752 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.071 19.354 -5.274 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.565 18.490 -5.578 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.257 18.911 -3.232 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.622 19.747 -3.799 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.174 20.584 -3.505 1.00 1.00 H new ATOM 507 N ALA A 109 2.334 22.677 -11.387 1.00 1.00 N ATOM 508 CA ALA A 109 2.743 23.805 -12.211 1.00 1.00 C ATOM 509 C ALA A 109 1.752 24.044 -13.364 1.00 1.00 C ATOM 510 O ALA A 109 1.303 25.168 -13.607 1.00 1.00 O ATOM 511 CB ALA A 109 4.135 23.515 -12.795 1.00 1.00 C ATOM 0 H ALA A 109 2.950 21.868 -11.462 1.00 1.00 H new ATOM 0 HA ALA A 109 2.764 24.699 -11.588 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.452 24.354 -13.415 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.848 23.374 -11.983 1.00 1.00 H new ATOM 0 HB3 ALA A 109 4.094 22.611 -13.402 1.00 1.00 H new ATOM 517 N LYS A 110 1.434 22.952 -14.069 1.00 1.00 N ATOM 518 CA LYS A 110 0.701 22.931 -15.322 1.00 1.00 C ATOM 519 C LYS A 110 -0.809 23.186 -15.184 1.00 1.00 C ATOM 520 O LYS A 110 -1.392 23.815 -16.071 1.00 1.00 O ATOM 521 CB LYS A 110 0.969 21.598 -16.036 1.00 1.00 C ATOM 522 CG LYS A 110 2.366 21.559 -16.682 1.00 1.00 C ATOM 523 CD LYS A 110 2.693 20.208 -17.336 1.00 1.00 C ATOM 524 CE LYS A 110 1.923 19.972 -18.647 1.00 1.00 C ATOM 525 NZ LYS A 110 2.494 20.735 -19.796 1.00 1.00 N ATOM 0 H LYS A 110 1.698 22.017 -13.758 1.00 1.00 H new ATOM 0 HA LYS A 110 1.069 23.768 -15.916 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.877 20.780 -15.322 1.00 1.00 H new ATOM 0 HB3 LYS A 110 0.211 21.439 -16.803 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.433 22.345 -17.434 1.00 1.00 H new ATOM 0 HG3 LYS A 110 3.117 21.779 -15.923 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.763 20.157 -17.536 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.461 19.406 -16.635 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.932 18.908 -18.882 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.881 20.259 -18.508 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.938 20.540 -20.653 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.462 21.753 -19.587 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.481 20.444 -19.950 1.00 1.00 H new ATOM 539 N TRP A 111 -1.427 22.736 -14.083 1.00 1.00 N ATOM 540 CA TRP A 111 -2.884 22.837 -13.851 1.00 1.00 C ATOM 541 C TRP A 111 -3.253 23.353 -12.448 1.00 1.00 C ATOM 542 O TRP A 111 -4.047 24.289 -12.343 1.00 1.00 O ATOM 543 CB TRP A 111 -3.562 21.488 -14.146 1.00 1.00 C ATOM 544 CG TRP A 111 -3.353 20.961 -15.535 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.030 21.345 -16.642 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.358 20.001 -16.004 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.524 20.690 -17.751 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.479 19.856 -17.416 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.343 19.257 -15.371 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.642 19.011 -18.161 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.462 18.449 -16.114 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.626 18.298 -17.502 1.00 1.00 C ATOM 0 H TRP A 111 -0.928 22.285 -13.316 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.260 23.589 -14.545 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.192 20.750 -13.435 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.633 21.591 -13.970 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -4.843 22.056 -16.658 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -3.880 20.810 -18.699 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.239 19.307 -14.297 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -1.777 18.910 -19.228 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.348 17.940 -15.613 1.00 1.00 H new ATOM 0 HH2 TRP A 111 0.024 17.639 -18.058 1.00 1.00 H new ATOM 563 N GLY A 112 -2.656 22.809 -11.381 1.00 1.00 N ATOM 564 CA GLY A 112 -2.760 23.360 -10.014 1.00 1.00 C ATOM 565 C GLY A 112 -2.895 22.314 -8.901 1.00 1.00 C ATOM 566 O GLY A 112 -3.428 21.231 -9.142 1.00 1.00 O ATOM 0 H GLY A 112 -2.082 21.968 -11.437 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.877 23.968 -9.815 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.622 24.026 -9.972 1.00 1.00 H new ATOM 570 N PRO A 113 -2.482 22.619 -7.654 1.00 1.00 N ATOM 571 CA PRO A 113 -2.589 21.686 -6.521 1.00 1.00 C ATOM 572 C PRO A 113 -4.027 21.272 -6.186 1.00 1.00 C ATOM 573 O PRO A 113 -4.265 20.114 -5.861 1.00 1.00 O ATOM 574 CB PRO A 113 -1.896 22.373 -5.337 1.00 1.00 C ATOM 575 CG PRO A 113 -1.873 23.850 -5.713 1.00 1.00 C ATOM 576 CD PRO A 113 -1.826 23.850 -7.239 1.00 1.00 C ATOM 0 HA PRO A 113 -2.108 20.742 -6.777 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.442 22.208 -4.408 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.888 21.986 -5.188 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.757 24.369 -5.342 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.006 24.355 -5.288 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.337 24.722 -7.646 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.798 23.886 -7.599 1.00 1.00 H new ATOM 584 N GLU A 114 -5.005 22.172 -6.338 1.00 1.00 N ATOM 585 CA GLU A 114 -6.422 21.879 -6.077 1.00 1.00 C ATOM 586 C GLU A 114 -6.941 20.773 -6.992 1.00 1.00 C ATOM 587 O GLU A 114 -7.588 19.820 -6.554 1.00 1.00 O ATOM 588 CB GLU A 114 -7.274 23.126 -6.330 1.00 1.00 C ATOM 589 CG GLU A 114 -6.716 24.403 -5.707 1.00 1.00 C ATOM 590 CD GLU A 114 -7.728 25.561 -5.802 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.732 26.288 -6.827 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.528 25.758 -4.854 1.00 1.00 O ATOM 0 H GLU A 114 -4.837 23.129 -6.647 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.496 21.560 -5.037 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.372 23.273 -7.406 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.277 22.953 -5.939 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.466 24.221 -4.662 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.792 24.683 -6.212 1.00 1.00 H new ATOM 599 N ALA A 115 -6.591 20.914 -8.270 1.00 1.00 N ATOM 600 CA ALA A 115 -6.887 19.956 -9.322 1.00 1.00 C ATOM 601 C ALA A 115 -6.251 18.601 -8.986 1.00 1.00 C ATOM 602 O ALA A 115 -6.926 17.581 -8.877 1.00 1.00 O ATOM 603 CB ALA A 115 -6.329 20.500 -10.644 1.00 1.00 C ATOM 0 H ALA A 115 -6.076 21.727 -8.608 1.00 1.00 H new ATOM 0 HA ALA A 115 -7.964 19.813 -9.411 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.542 19.794 -11.447 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.797 21.458 -10.870 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.251 20.635 -10.556 1.00 1.00 H new ATOM 609 N VAL A 116 -4.940 18.645 -8.751 1.00 1.00 N ATOM 610 CA VAL A 116 -4.085 17.497 -8.514 1.00 1.00 C ATOM 611 C VAL A 116 -4.557 16.666 -7.320 1.00 1.00 C ATOM 612 O VAL A 116 -4.724 15.453 -7.443 1.00 1.00 O ATOM 613 CB VAL A 116 -2.639 17.994 -8.360 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.658 16.989 -7.760 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.128 18.406 -9.748 1.00 1.00 C ATOM 0 H VAL A 116 -4.427 19.526 -8.721 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.136 16.819 -9.366 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.679 18.821 -7.651 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.668 17.441 -7.696 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -1.993 16.705 -6.762 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.612 16.103 -8.393 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.101 18.763 -9.666 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.161 17.547 -10.418 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.758 19.201 -10.147 1.00 1.00 H new ATOM 625 N GLU A 117 -4.844 17.303 -6.186 1.00 1.00 N ATOM 626 CA GLU A 117 -5.394 16.629 -5.006 1.00 1.00 C ATOM 627 C GLU A 117 -6.817 16.095 -5.260 1.00 1.00 C ATOM 628 O GLU A 117 -7.165 15.021 -4.767 1.00 1.00 O ATOM 629 CB GLU A 117 -5.441 17.602 -3.818 1.00 1.00 C ATOM 630 CG GLU A 117 -4.062 17.980 -3.262 1.00 1.00 C ATOM 631 CD GLU A 117 -4.235 18.924 -2.053 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.625 18.445 -0.958 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.021 20.154 -2.186 1.00 1.00 O ATOM 0 H GLU A 117 -4.702 18.305 -6.057 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.740 15.786 -4.784 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -5.958 18.511 -4.127 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.033 17.155 -3.019 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.521 17.083 -2.962 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -3.468 18.467 -4.035 1.00 1.00 H new ATOM 640 N SER A 118 -7.636 16.806 -6.048 1.00 1.00 N ATOM 641 CA SER A 118 -9.006 16.373 -6.377 1.00 1.00 C ATOM 642 C SER A 118 -9.032 15.121 -7.261 1.00 1.00 C ATOM 643 O SER A 118 -9.948 14.306 -7.153 1.00 1.00 O ATOM 644 CB SER A 118 -9.819 17.481 -7.065 1.00 1.00 C ATOM 645 OG SER A 118 -9.961 18.606 -6.218 1.00 1.00 O ATOM 0 H SER A 118 -7.371 17.694 -6.475 1.00 1.00 H new ATOM 0 HA SER A 118 -9.465 16.136 -5.417 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.325 17.778 -7.990 1.00 1.00 H new ATOM 0 HB3 SER A 118 -10.803 17.099 -7.337 1.00 1.00 H new ATOM 0 HG SER A 118 -9.261 19.261 -6.424 1.00 1.00 H new ATOM 651 N TRP A 119 -8.012 14.935 -8.103 1.00 1.00 N ATOM 652 CA TRP A 119 -7.823 13.725 -8.905 1.00 1.00 C ATOM 653 C TRP A 119 -7.334 12.508 -8.090 1.00 1.00 C ATOM 654 O TRP A 119 -7.267 11.405 -8.640 1.00 1.00 O ATOM 655 CB TRP A 119 -6.809 13.985 -10.029 1.00 1.00 C ATOM 656 CG TRP A 119 -6.978 15.171 -10.934 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.136 15.801 -11.244 1.00 1.00 C ATOM 658 CD2 TRP A 119 -5.934 15.872 -11.687 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.877 16.864 -12.090 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.535 16.958 -12.393 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.540 15.692 -11.856 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.792 17.834 -13.198 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.789 16.556 -12.676 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.409 17.628 -13.340 1.00 1.00 C ATOM 0 H TRP A 119 -7.283 15.633 -8.248 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.808 13.484 -9.305 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.826 14.069 -9.566 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.790 13.096 -10.660 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.114 15.516 -10.885 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.591 17.500 -12.446 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.044 14.878 -11.347 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.277 18.657 -13.703 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.728 16.393 -12.796 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.824 18.292 -13.958 1.00 1.00 H new ATOM 675 N ALA A 120 -6.930 12.676 -6.821 1.00 1.00 N ATOM 676 CA ALA A 120 -6.312 11.614 -6.047 1.00 1.00 C ATOM 677 C ALA A 120 -7.266 10.479 -5.636 1.00 1.00 C ATOM 678 O ALA A 120 -8.499 10.565 -5.669 1.00 1.00 O ATOM 679 CB ALA A 120 -5.595 12.179 -4.814 1.00 1.00 C ATOM 0 H ALA A 120 -7.027 13.555 -6.313 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.586 11.160 -6.722 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.141 11.363 -4.252 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.820 12.876 -5.132 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.314 12.699 -4.181 1.00 1.00 H new ATOM 685 N THR A 121 -6.603 9.440 -5.155 1.00 1.00 N ATOM 686 CA THR A 121 -7.102 8.126 -4.732 1.00 1.00 C ATOM 687 C THR A 121 -6.279 7.677 -3.533 1.00 1.00 C ATOM 688 O THR A 121 -5.064 7.829 -3.535 1.00 1.00 O ATOM 689 CB THR A 121 -6.897 7.124 -5.872 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.575 7.543 -7.043 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.447 5.755 -5.488 1.00 1.00 C ATOM 0 H THR A 121 -5.592 9.495 -5.035 1.00 1.00 H new ATOM 0 HA THR A 121 -8.160 8.182 -4.477 1.00 1.00 H new ATOM 0 HB THR A 121 -5.825 7.067 -6.059 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.428 6.889 -7.758 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.292 5.057 -6.311 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.929 5.391 -4.601 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.513 5.837 -5.278 1.00 1.00 H new ATOM 699 N LEU A 122 -6.910 7.093 -2.523 1.00 1.00 N ATOM 700 CA LEU A 122 -6.265 6.675 -1.275 1.00 1.00 C ATOM 701 C LEU A 122 -5.964 5.171 -1.328 1.00 1.00 C ATOM 702 O LEU A 122 -6.856 4.362 -1.573 1.00 1.00 O ATOM 703 CB LEU A 122 -7.202 7.053 -0.114 1.00 1.00 C ATOM 704 CG LEU A 122 -6.801 6.474 1.260 1.00 1.00 C ATOM 705 CD1 LEU A 122 -5.410 6.894 1.737 1.00 1.00 C ATOM 706 CD2 LEU A 122 -7.815 6.899 2.319 1.00 1.00 C ATOM 0 H LEU A 122 -7.909 6.890 -2.545 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.309 7.178 -1.127 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.241 8.140 -0.037 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -8.210 6.714 -0.355 1.00 1.00 H new ATOM 0 HG LEU A 122 -6.784 5.393 1.125 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -5.207 6.444 2.709 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -4.662 6.558 1.019 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -5.368 7.980 1.824 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -7.526 6.487 3.286 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -7.842 7.987 2.381 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -8.803 6.527 2.047 1.00 1.00 H new ATOM 718 N LEU A 123 -4.704 4.814 -1.068 1.00 1.00 N ATOM 719 CA LEU A 123 -4.159 3.463 -1.155 1.00 1.00 C ATOM 720 C LEU A 123 -3.495 3.041 0.167 1.00 1.00 C ATOM 721 O LEU A 123 -2.517 3.629 0.627 1.00 1.00 O ATOM 722 CB LEU A 123 -3.179 3.399 -2.340 1.00 1.00 C ATOM 723 CG LEU A 123 -3.820 3.719 -3.700 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.744 3.615 -4.772 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.939 2.745 -4.077 1.00 1.00 C ATOM 0 H LEU A 123 -4.004 5.496 -0.777 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.968 2.753 -1.328 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.363 4.099 -2.161 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.741 2.402 -2.382 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.250 4.718 -3.628 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.178 3.839 -5.746 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.947 4.327 -4.558 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.335 2.605 -4.780 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.352 3.023 -5.047 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.538 1.733 -4.130 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.725 2.785 -3.323 1.00 1.00 H new