USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=16 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 91:sc= 0.941 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 1.13 USER MOD Set 2.1: A 3 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 45 TYR OH : rot -135:sc= 1.6 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 169:sc= -3.86! (180deg=-4.42!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -4.15! C(o=-4.1!,f=-6.1!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc=-0.00321 X(o=-0.0032,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.0851 X(o=-0.085,f=-0.0028) USER MOD Single : A 14 TYR OH : rot 30:sc= -0.378 USER MOD Single : A 16 THR OG1 : rot 14:sc= -0.651 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 -170:sc= -0.683 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 32 GLN : amide:sc= -1.17 X(o=-1.2,f=-1.2) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -120:sc= -0.0449 (180deg=-1.99!) USER MOD Single : A 40 GLN :FLIP amide:sc= 0 F(o=-1.7,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -174:sc= 0.0282 (180deg=0.0183) USER MOD Single : A 53 THR OG1 : rot 180:sc= -2.27! USER MOD Single : A 55 GLN : amide:sc= -5.15! C(o=-5.2!,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.350 2.194 4.325 1.00 0.00 N ATOM 2 CA MET A 1 12.044 3.234 3.526 1.00 0.00 C ATOM 3 C MET A 1 11.054 4.014 2.670 1.00 0.00 C ATOM 4 O MET A 1 9.841 3.919 2.865 1.00 0.00 O ATOM 5 CB MET A 1 13.091 2.550 2.643 1.00 0.00 C ATOM 6 CG MET A 1 14.524 2.852 3.052 1.00 0.00 C ATOM 7 SD MET A 1 15.298 4.082 1.999 1.00 0.00 S ATOM 8 CE MET A 1 16.114 5.114 3.221 1.00 0.00 C ATOM 0 H1 MET A 1 12.053 1.559 4.753 1.00 0.00 H new ATOM 0 H2 MET A 1 10.791 2.648 5.075 1.00 0.00 H new ATOM 0 H3 MET A 1 10.719 1.645 3.707 1.00 0.00 H new ATOM 0 HA MET A 1 12.528 3.944 4.196 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.933 1.472 2.675 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.943 2.864 1.610 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.537 3.203 4.084 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.108 1.932 3.020 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.640 5.926 2.719 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.371 5.529 3.901 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.827 4.514 3.786 1.00 0.00 H new ATOM 20 N TYR A 2 11.578 4.783 1.724 1.00 0.00 N ATOM 21 CA TYR A 2 10.741 5.578 0.835 1.00 0.00 C ATOM 22 C TYR A 2 10.175 4.701 -0.272 1.00 0.00 C ATOM 23 O TYR A 2 10.678 4.696 -1.397 1.00 0.00 O ATOM 24 CB TYR A 2 11.544 6.736 0.244 1.00 0.00 C ATOM 25 CG TYR A 2 12.526 7.352 1.220 1.00 0.00 C ATOM 26 CD1 TYR A 2 12.312 7.273 2.592 1.00 0.00 C ATOM 27 CD2 TYR A 2 13.669 8.012 0.769 1.00 0.00 C ATOM 28 CE1 TYR A 2 13.203 7.828 3.486 1.00 0.00 C ATOM 29 CE2 TYR A 2 14.562 8.563 1.661 1.00 0.00 C ATOM 30 CZ TYR A 2 14.332 8.476 3.016 1.00 0.00 C ATOM 31 OH TYR A 2 15.222 9.029 3.905 1.00 0.00 O ATOM 0 H TYR A 2 12.579 4.873 1.553 1.00 0.00 H new ATOM 0 HA TYR A 2 9.912 5.993 1.409 1.00 0.00 H new ATOM 0 HB2 TYR A 2 12.088 6.381 -0.631 1.00 0.00 H new ATOM 0 HB3 TYR A 2 10.855 7.507 -0.101 1.00 0.00 H new ATOM 0 HD1 TYR A 2 11.433 6.768 2.964 1.00 0.00 H new ATOM 0 HD2 TYR A 2 13.856 8.092 -0.292 1.00 0.00 H new ATOM 0 HE1 TYR A 2 13.021 7.757 4.548 1.00 0.00 H new ATOM 0 HE2 TYR A 2 15.446 9.065 1.297 1.00 0.00 H new ATOM 0 HH TYR A 2 15.960 9.445 3.413 1.00 0.00 H new ATOM 41 N TYR A 3 9.136 3.946 0.063 1.00 0.00 N ATOM 42 CA TYR A 3 8.504 3.042 -0.888 1.00 0.00 C ATOM 43 C TYR A 3 7.142 3.572 -1.319 1.00 0.00 C ATOM 44 O TYR A 3 6.480 4.293 -0.574 1.00 0.00 O ATOM 45 CB TYR A 3 8.368 1.644 -0.281 1.00 0.00 C ATOM 46 CG TYR A 3 9.693 0.944 -0.034 1.00 0.00 C ATOM 47 CD1 TYR A 3 10.901 1.516 -0.423 1.00 0.00 C ATOM 48 CD2 TYR A 3 9.733 -0.294 0.595 1.00 0.00 C ATOM 49 CE1 TYR A 3 12.103 0.876 -0.192 1.00 0.00 C ATOM 50 CE2 TYR A 3 10.932 -0.941 0.829 1.00 0.00 C ATOM 51 CZ TYR A 3 12.113 -0.352 0.435 1.00 0.00 C ATOM 52 OH TYR A 3 13.309 -0.992 0.669 1.00 0.00 O ATOM 0 H TYR A 3 8.712 3.943 0.991 1.00 0.00 H new ATOM 0 HA TYR A 3 9.137 2.979 -1.773 1.00 0.00 H new ATOM 0 HB2 TYR A 3 7.828 1.720 0.663 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.762 1.028 -0.946 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.898 2.478 -0.914 1.00 0.00 H new ATOM 0 HD2 TYR A 3 8.810 -0.760 0.907 1.00 0.00 H new ATOM 0 HE1 TYR A 3 13.030 1.335 -0.501 1.00 0.00 H new ATOM 0 HE2 TYR A 3 10.943 -1.904 1.318 1.00 0.00 H new ATOM 0 HH TYR A 3 13.140 -1.846 1.120 1.00 0.00 H new ATOM 62 N LEU A 4 6.733 3.212 -2.530 1.00 0.00 N ATOM 63 CA LEU A 4 5.455 3.652 -3.067 1.00 0.00 C ATOM 64 C LEU A 4 4.511 2.467 -3.185 1.00 0.00 C ATOM 65 O LEU A 4 4.913 1.392 -3.630 1.00 0.00 O ATOM 66 CB LEU A 4 5.668 4.323 -4.434 1.00 0.00 C ATOM 67 CG LEU A 4 4.410 4.613 -5.265 1.00 0.00 C ATOM 68 CD1 LEU A 4 4.053 3.417 -6.134 1.00 0.00 C ATOM 69 CD2 LEU A 4 3.235 5.000 -4.376 1.00 0.00 C ATOM 0 H LEU A 4 7.271 2.615 -3.158 1.00 0.00 H new ATOM 0 HA LEU A 4 5.008 4.382 -2.392 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.193 5.264 -4.272 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.327 3.688 -5.026 1.00 0.00 H new ATOM 0 HG LEU A 4 4.629 5.460 -5.915 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.159 3.643 -6.715 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.879 3.199 -6.810 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.865 2.550 -5.500 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.360 5.199 -4.995 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.015 4.184 -3.688 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.488 5.895 -3.808 1.00 0.00 H new ATOM 81 N VAL A 5 3.258 2.650 -2.780 1.00 0.00 N ATOM 82 CA VAL A 5 2.298 1.565 -2.850 1.00 0.00 C ATOM 83 C VAL A 5 1.158 1.875 -3.809 1.00 0.00 C ATOM 84 O VAL A 5 0.745 3.022 -3.947 1.00 0.00 O ATOM 85 CB VAL A 5 1.711 1.203 -1.466 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.589 2.128 -1.052 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.203 -0.209 -1.493 1.00 0.00 C ATOM 0 H VAL A 5 2.892 3.526 -2.406 1.00 0.00 H new ATOM 0 HA VAL A 5 2.856 0.707 -3.224 1.00 0.00 H new ATOM 0 HB VAL A 5 2.512 1.311 -0.735 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.213 1.829 -0.073 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.961 3.151 -1.001 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.218 2.072 -1.783 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.789 -0.465 -0.518 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.427 -0.302 -2.253 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.024 -0.887 -1.728 1.00 0.00 H new ATOM 97 N VAL A 6 0.650 0.836 -4.460 1.00 0.00 N ATOM 98 CA VAL A 6 -0.449 0.980 -5.390 1.00 0.00 C ATOM 99 C VAL A 6 -1.465 -0.140 -5.200 1.00 0.00 C ATOM 100 O VAL A 6 -1.181 -1.313 -5.434 1.00 0.00 O ATOM 101 CB VAL A 6 0.058 1.003 -6.849 1.00 0.00 C ATOM 102 CG1 VAL A 6 1.260 1.929 -6.985 1.00 0.00 C ATOM 103 CG2 VAL A 6 0.424 -0.395 -7.314 1.00 0.00 C ATOM 0 H VAL A 6 0.989 -0.120 -4.356 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.938 1.932 -5.184 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.748 1.379 -7.479 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.602 1.931 -8.020 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.975 2.940 -6.695 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.064 1.579 -6.338 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.778 -0.355 -8.344 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.210 -0.797 -6.675 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.454 -1.039 -7.257 1.00 0.00 H new ATOM 113 N ASN A 7 -2.651 0.237 -4.766 1.00 0.00 N ATOM 114 CA ASN A 7 -3.721 -0.724 -4.523 1.00 0.00 C ATOM 115 C ASN A 7 -4.541 -0.976 -5.786 1.00 0.00 C ATOM 116 O ASN A 7 -5.018 -0.033 -6.419 1.00 0.00 O ATOM 117 CB ASN A 7 -4.620 -0.217 -3.380 1.00 0.00 C ATOM 118 CG ASN A 7 -6.062 -0.700 -3.467 1.00 0.00 C ATOM 119 OD1 ASN A 7 -6.346 -1.776 -3.994 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.983 0.102 -2.946 1.00 0.00 N ATOM 0 H ASN A 7 -2.904 1.206 -4.572 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.274 -1.675 -4.232 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.197 -0.538 -2.428 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.612 0.873 -3.381 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.967 -0.166 -2.974 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.707 0.986 -2.518 1.00 0.00 H new ATOM 127 N LYS A 8 -4.719 -2.251 -6.148 1.00 0.00 N ATOM 128 CA LYS A 8 -5.503 -2.582 -7.335 1.00 0.00 C ATOM 129 C LYS A 8 -6.429 -3.770 -7.067 1.00 0.00 C ATOM 130 O LYS A 8 -5.976 -4.886 -6.829 1.00 0.00 O ATOM 131 CB LYS A 8 -4.571 -2.877 -8.520 1.00 0.00 C ATOM 132 CG LYS A 8 -5.250 -3.548 -9.711 1.00 0.00 C ATOM 133 CD LYS A 8 -5.029 -2.762 -10.994 1.00 0.00 C ATOM 134 CE LYS A 8 -4.664 -3.677 -12.155 1.00 0.00 C ATOM 135 NZ LYS A 8 -5.637 -3.561 -13.277 1.00 0.00 N ATOM 0 H LYS A 8 -4.338 -3.053 -5.646 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.126 -1.723 -7.586 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.122 -1.941 -8.854 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.758 -3.515 -8.175 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.861 -4.559 -9.831 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.319 -3.639 -9.518 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.932 -2.204 -11.240 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.234 -2.031 -10.842 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.665 -3.429 -12.513 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.631 -4.710 -11.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.355 -4.199 -14.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.586 -3.822 -12.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.650 -2.581 -13.625 1.00 0.00 H new ATOM 149 N GLY A 9 -7.729 -3.519 -7.114 1.00 0.00 N ATOM 150 CA GLY A 9 -8.697 -4.573 -6.878 1.00 0.00 C ATOM 151 C GLY A 9 -9.764 -4.626 -7.957 1.00 0.00 C ATOM 152 O GLY A 9 -9.454 -4.783 -9.139 1.00 0.00 O ATOM 0 H GLY A 9 -8.132 -2.603 -7.312 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.182 -5.533 -6.831 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.171 -4.418 -5.909 1.00 0.00 H new ATOM 156 N GLN A 10 -11.026 -4.497 -7.553 1.00 0.00 N ATOM 157 CA GLN A 10 -12.137 -4.539 -8.495 1.00 0.00 C ATOM 158 C GLN A 10 -12.943 -3.240 -8.461 1.00 0.00 C ATOM 159 O GLN A 10 -13.521 -2.840 -9.465 1.00 0.00 O ATOM 160 CB GLN A 10 -13.046 -5.729 -8.184 1.00 0.00 C ATOM 161 CG GLN A 10 -13.004 -6.818 -9.246 1.00 0.00 C ATOM 162 CD GLN A 10 -14.344 -7.028 -9.919 1.00 0.00 C ATOM 163 OE1 GLN A 10 -14.912 -8.120 -9.882 1.00 0.00 O ATOM 164 NE2 GLN A 10 -14.862 -5.976 -10.548 1.00 0.00 N ATOM 0 H GLN A 10 -11.302 -4.363 -6.580 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.724 -4.654 -9.497 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.756 -6.157 -7.224 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -14.071 -5.375 -8.078 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.260 -6.557 -9.999 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.681 -7.753 -8.789 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -14.360 -5.088 -10.556 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -15.761 -6.057 -11.023 1.00 0.00 H new ATOM 173 N ASN A 11 -12.982 -2.592 -7.301 1.00 0.00 N ATOM 174 CA ASN A 11 -13.722 -1.351 -7.146 1.00 0.00 C ATOM 175 C ASN A 11 -13.028 -0.409 -6.168 1.00 0.00 C ATOM 176 O ASN A 11 -13.675 0.217 -5.327 1.00 0.00 O ATOM 177 CB ASN A 11 -15.140 -1.649 -6.661 1.00 0.00 C ATOM 178 CG ASN A 11 -16.121 -0.563 -7.033 1.00 0.00 C ATOM 179 OD1 ASN A 11 -16.766 0.040 -6.174 1.00 0.00 O ATOM 180 ND2 ASN A 11 -16.252 -0.302 -8.330 1.00 0.00 N ATOM 0 H ASN A 11 -12.508 -2.909 -6.455 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.763 -0.859 -8.118 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.474 -2.596 -7.085 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.132 -1.770 -5.578 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -16.903 0.418 -8.642 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -15.701 -0.822 -9.013 1.00 0.00 H new ATOM 187 N ALA A 12 -11.702 -0.315 -6.273 1.00 0.00 N ATOM 188 CA ALA A 12 -10.930 0.552 -5.392 1.00 0.00 C ATOM 189 C ALA A 12 -9.456 0.548 -5.771 1.00 0.00 C ATOM 190 O ALA A 12 -8.811 -0.503 -5.780 1.00 0.00 O ATOM 191 CB ALA A 12 -11.110 0.119 -3.945 1.00 0.00 C ATOM 0 H ALA A 12 -11.145 -0.827 -6.957 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.300 1.571 -5.505 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.529 0.773 -3.295 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.164 0.182 -3.675 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -10.766 -0.909 -3.827 1.00 0.00 H new ATOM 197 N PHE A 13 -8.919 1.727 -6.070 1.00 0.00 N ATOM 198 CA PHE A 13 -7.510 1.852 -6.437 1.00 0.00 C ATOM 199 C PHE A 13 -6.882 3.076 -5.776 1.00 0.00 C ATOM 200 O PHE A 13 -7.261 4.212 -6.053 1.00 0.00 O ATOM 201 CB PHE A 13 -7.370 1.950 -7.958 1.00 0.00 C ATOM 202 CG PHE A 13 -8.116 0.879 -8.696 1.00 0.00 C ATOM 203 CD1 PHE A 13 -9.480 1.001 -8.925 1.00 0.00 C ATOM 204 CD2 PHE A 13 -7.461 -0.248 -9.164 1.00 0.00 C ATOM 205 CE1 PHE A 13 -10.170 0.017 -9.604 1.00 0.00 C ATOM 206 CE2 PHE A 13 -8.149 -1.234 -9.845 1.00 0.00 C ATOM 207 CZ PHE A 13 -9.505 -1.101 -10.065 1.00 0.00 C ATOM 0 H PHE A 13 -9.435 2.607 -6.066 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.985 0.964 -6.085 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.730 2.925 -8.286 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.314 1.895 -8.222 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -10.006 1.874 -8.568 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.400 -0.357 -8.995 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.231 0.122 -9.775 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.626 -2.108 -10.205 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.045 -1.870 -10.597 1.00 0.00 H new ATOM 217 N TYR A 14 -5.918 2.828 -4.899 1.00 0.00 N ATOM 218 CA TYR A 14 -5.224 3.899 -4.192 1.00 0.00 C ATOM 219 C TYR A 14 -3.725 3.612 -4.130 1.00 0.00 C ATOM 220 O TYR A 14 -3.314 2.500 -3.807 1.00 0.00 O ATOM 221 CB TYR A 14 -5.809 4.057 -2.779 1.00 0.00 C ATOM 222 CG TYR A 14 -4.774 4.251 -1.688 1.00 0.00 C ATOM 223 CD1 TYR A 14 -4.168 5.486 -1.489 1.00 0.00 C ATOM 224 CD2 TYR A 14 -4.401 3.199 -0.860 1.00 0.00 C ATOM 225 CE1 TYR A 14 -3.226 5.665 -0.498 1.00 0.00 C ATOM 226 CE2 TYR A 14 -3.460 3.376 0.129 1.00 0.00 C ATOM 227 CZ TYR A 14 -2.875 4.608 0.308 1.00 0.00 C ATOM 228 OH TYR A 14 -1.935 4.784 1.298 1.00 0.00 O ATOM 0 H TYR A 14 -5.597 1.890 -4.659 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.367 4.834 -4.734 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.488 4.910 -2.774 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.404 3.174 -2.545 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.439 6.319 -2.121 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.856 2.229 -0.994 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.766 6.632 -0.356 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.181 2.548 0.764 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.967 5.709 1.619 1.00 0.00 H new ATOM 238 N GLU A 15 -2.907 4.615 -4.429 1.00 0.00 N ATOM 239 CA GLU A 15 -1.464 4.441 -4.390 1.00 0.00 C ATOM 240 C GLU A 15 -0.788 5.632 -3.717 1.00 0.00 C ATOM 241 O GLU A 15 -0.875 6.764 -4.191 1.00 0.00 O ATOM 242 CB GLU A 15 -0.912 4.204 -5.807 1.00 0.00 C ATOM 243 CG GLU A 15 0.156 5.185 -6.260 1.00 0.00 C ATOM 244 CD GLU A 15 0.349 5.189 -7.764 1.00 0.00 C ATOM 245 OE1 GLU A 15 -0.664 5.247 -8.492 1.00 0.00 O ATOM 246 OE2 GLU A 15 1.514 5.134 -8.214 1.00 0.00 O ATOM 0 H GLU A 15 -3.217 5.549 -4.699 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.238 3.559 -3.791 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.500 3.196 -5.855 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.741 4.243 -6.513 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.115 6.188 -5.930 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.101 4.935 -5.778 1.00 0.00 H new ATOM 253 N THR A 16 -0.122 5.363 -2.605 1.00 0.00 N ATOM 254 CA THR A 16 0.567 6.400 -1.863 1.00 0.00 C ATOM 255 C THR A 16 1.912 5.894 -1.343 1.00 0.00 C ATOM 256 O THR A 16 2.032 4.754 -0.899 1.00 0.00 O ATOM 257 CB THR A 16 -0.321 6.909 -0.724 1.00 0.00 C ATOM 258 OG1 THR A 16 -1.272 7.837 -1.219 1.00 0.00 O ATOM 259 CG2 THR A 16 0.444 7.592 0.383 1.00 0.00 C ATOM 0 H THR A 16 -0.046 4.431 -2.198 1.00 0.00 H new ATOM 0 HA THR A 16 0.772 7.236 -2.532 1.00 0.00 H new ATOM 0 HB THR A 16 -0.799 6.020 -0.312 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.303 7.783 -2.197 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.251 7.925 1.154 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.158 6.892 0.817 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.978 8.452 -0.021 1.00 0.00 H new ATOM 267 N LEU A 17 2.905 6.768 -1.395 1.00 0.00 N ATOM 268 CA LEU A 17 4.251 6.454 -0.920 1.00 0.00 C ATOM 269 C LEU A 17 4.500 7.083 0.454 1.00 0.00 C ATOM 270 O LEU A 17 4.165 8.243 0.685 1.00 0.00 O ATOM 271 CB LEU A 17 5.323 6.924 -1.921 1.00 0.00 C ATOM 272 CG LEU A 17 5.075 8.267 -2.627 1.00 0.00 C ATOM 273 CD1 LEU A 17 4.029 8.127 -3.721 1.00 0.00 C ATOM 274 CD2 LEU A 17 4.671 9.340 -1.630 1.00 0.00 C ATOM 0 H LEU A 17 2.805 7.713 -1.766 1.00 0.00 H new ATOM 0 HA LEU A 17 4.324 5.370 -0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.275 6.989 -1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.434 6.155 -2.685 1.00 0.00 H new ATOM 0 HG LEU A 17 6.011 8.573 -3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.875 9.093 -4.203 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.371 7.403 -4.461 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.090 7.785 -3.285 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.502 10.280 -2.156 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.755 9.038 -1.122 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.466 9.473 -0.896 1.00 0.00 H new ATOM 286 N THR A 18 5.075 6.309 1.372 1.00 0.00 N ATOM 287 CA THR A 18 5.344 6.811 2.719 1.00 0.00 C ATOM 288 C THR A 18 6.711 6.358 3.238 1.00 0.00 C ATOM 289 O THR A 18 7.220 5.303 2.852 1.00 0.00 O ATOM 290 CB THR A 18 4.232 6.372 3.683 1.00 0.00 C ATOM 291 OG1 THR A 18 3.899 7.423 4.571 1.00 0.00 O ATOM 292 CG2 THR A 18 4.582 5.160 4.524 1.00 0.00 C ATOM 0 H THR A 18 5.361 5.343 1.212 1.00 0.00 H new ATOM 0 HA THR A 18 5.362 7.900 2.665 1.00 0.00 H new ATOM 0 HB THR A 18 3.395 6.106 3.038 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.188 7.127 5.177 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.744 4.916 5.177 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.792 4.313 3.871 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.462 5.379 5.129 1.00 0.00 H new ATOM 300 N LYS A 19 7.287 7.161 4.132 1.00 0.00 N ATOM 301 CA LYS A 19 8.580 6.850 4.735 1.00 0.00 C ATOM 302 C LYS A 19 8.413 5.764 5.794 1.00 0.00 C ATOM 303 O LYS A 19 7.655 5.937 6.749 1.00 0.00 O ATOM 304 CB LYS A 19 9.181 8.107 5.372 1.00 0.00 C ATOM 305 CG LYS A 19 9.983 8.962 4.412 1.00 0.00 C ATOM 306 CD LYS A 19 9.219 9.238 3.125 1.00 0.00 C ATOM 307 CE LYS A 19 10.121 9.841 2.062 1.00 0.00 C ATOM 308 NZ LYS A 19 10.128 11.329 2.117 1.00 0.00 N ATOM 0 H LYS A 19 6.875 8.036 4.455 1.00 0.00 H new ATOM 0 HA LYS A 19 9.253 6.491 3.957 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.376 8.709 5.793 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.823 7.810 6.201 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.238 9.906 4.893 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.922 8.461 4.177 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.785 8.310 2.752 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.392 9.917 3.330 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.137 9.468 2.194 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.788 9.516 1.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.755 11.701 1.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.163 11.687 1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.470 11.640 3.048 1.00 0.00 H new ATOM 322 N ALA A 20 9.102 4.641 5.617 1.00 0.00 N ATOM 323 CA ALA A 20 8.994 3.534 6.564 1.00 0.00 C ATOM 324 C ALA A 20 10.329 3.170 7.207 1.00 0.00 C ATOM 325 O ALA A 20 10.419 2.198 7.955 1.00 0.00 O ATOM 326 CB ALA A 20 8.400 2.328 5.871 1.00 0.00 C ATOM 0 H ALA A 20 9.735 4.473 4.835 1.00 0.00 H new ATOM 0 HA ALA A 20 8.339 3.862 7.371 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.321 1.504 6.580 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.409 2.578 5.492 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.042 2.032 5.041 1.00 0.00 H new ATOM 332 N VAL A 21 11.353 3.953 6.924 1.00 0.00 N ATOM 333 CA VAL A 21 12.679 3.718 7.491 1.00 0.00 C ATOM 334 C VAL A 21 13.337 2.448 6.945 1.00 0.00 C ATOM 335 O VAL A 21 14.373 2.520 6.284 1.00 0.00 O ATOM 336 CB VAL A 21 12.622 3.622 9.029 1.00 0.00 C ATOM 337 CG1 VAL A 21 14.023 3.611 9.617 1.00 0.00 C ATOM 338 CG2 VAL A 21 11.803 4.765 9.607 1.00 0.00 C ATOM 0 H VAL A 21 11.297 4.761 6.304 1.00 0.00 H new ATOM 0 HA VAL A 21 13.283 4.576 7.195 1.00 0.00 H new ATOM 0 HB VAL A 21 12.134 2.685 9.296 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.961 3.543 10.703 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.573 2.753 9.230 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.541 4.529 9.340 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.775 4.679 10.693 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.259 5.716 9.330 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.788 4.721 9.213 1.00 0.00 H new ATOM 348 N ASP A 22 12.753 1.283 7.241 1.00 0.00 N ATOM 349 CA ASP A 22 13.315 0.017 6.791 1.00 0.00 C ATOM 350 C ASP A 22 12.374 -0.715 5.838 1.00 0.00 C ATOM 351 O ASP A 22 11.440 -0.132 5.291 1.00 0.00 O ATOM 352 CB ASP A 22 13.636 -0.868 7.999 1.00 0.00 C ATOM 353 CG ASP A 22 15.000 -1.521 7.891 1.00 0.00 C ATOM 354 OD1 ASP A 22 15.100 -2.585 7.243 1.00 0.00 O ATOM 355 OD2 ASP A 22 15.968 -0.971 8.456 1.00 0.00 O ATOM 0 H ASP A 22 11.896 1.196 7.787 1.00 0.00 H new ATOM 0 HA ASP A 22 14.232 0.235 6.243 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.595 -0.267 8.907 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.873 -1.641 8.093 1.00 0.00 H new ATOM 360 N ALA A 23 12.642 -2.000 5.643 1.00 0.00 N ATOM 361 CA ALA A 23 11.843 -2.835 4.750 1.00 0.00 C ATOM 362 C ALA A 23 10.643 -3.443 5.467 1.00 0.00 C ATOM 363 O ALA A 23 9.508 -3.028 5.248 1.00 0.00 O ATOM 364 CB ALA A 23 12.707 -3.930 4.145 1.00 0.00 C ATOM 0 H ALA A 23 13.413 -2.492 6.095 1.00 0.00 H new ATOM 0 HA ALA A 23 11.461 -2.197 3.953 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.101 -4.546 3.481 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.522 -3.479 3.579 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.118 -4.550 4.941 1.00 0.00 H new ATOM 370 N GLU A 24 10.899 -4.428 6.326 1.00 0.00 N ATOM 371 CA GLU A 24 9.824 -5.084 7.070 1.00 0.00 C ATOM 372 C GLU A 24 9.029 -4.063 7.873 1.00 0.00 C ATOM 373 O GLU A 24 7.861 -4.278 8.198 1.00 0.00 O ATOM 374 CB GLU A 24 10.378 -6.159 7.999 1.00 0.00 C ATOM 375 CG GLU A 24 11.466 -7.011 7.368 1.00 0.00 C ATOM 376 CD GLU A 24 11.729 -8.289 8.141 1.00 0.00 C ATOM 377 OE1 GLU A 24 10.786 -9.094 8.295 1.00 0.00 O ATOM 378 OE2 GLU A 24 12.876 -8.484 8.593 1.00 0.00 O ATOM 0 H GLU A 24 11.833 -4.787 6.523 1.00 0.00 H new ATOM 0 HA GLU A 24 9.161 -5.560 6.348 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.776 -5.682 8.895 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.561 -6.806 8.318 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.180 -7.261 6.347 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.387 -6.431 7.308 1.00 0.00 H new ATOM 385 N THR A 25 9.665 -2.934 8.145 1.00 0.00 N ATOM 386 CA THR A 25 9.031 -1.844 8.858 1.00 0.00 C ATOM 387 C THR A 25 8.059 -1.192 7.905 1.00 0.00 C ATOM 388 O THR A 25 6.948 -0.830 8.271 1.00 0.00 O ATOM 389 CB THR A 25 10.070 -0.832 9.344 1.00 0.00 C ATOM 390 OG1 THR A 25 11.266 -1.485 9.732 1.00 0.00 O ATOM 391 CG2 THR A 25 9.596 -0.006 10.521 1.00 0.00 C ATOM 0 H THR A 25 10.632 -2.751 7.877 1.00 0.00 H new ATOM 0 HA THR A 25 8.513 -2.218 9.741 1.00 0.00 H new ATOM 0 HB THR A 25 10.241 -0.167 8.498 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.856 -0.846 10.184 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.380 0.691 10.816 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.703 0.551 10.238 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.363 -0.665 11.358 1.00 0.00 H new ATOM 399 N ALA A 26 8.475 -1.120 6.645 1.00 0.00 N ATOM 400 CA ALA A 26 7.629 -0.594 5.602 1.00 0.00 C ATOM 401 C ALA A 26 6.618 -1.667 5.245 1.00 0.00 C ATOM 402 O ALA A 26 5.549 -1.391 4.717 1.00 0.00 O ATOM 403 CB ALA A 26 8.457 -0.200 4.389 1.00 0.00 C ATOM 0 H ALA A 26 9.397 -1.422 6.330 1.00 0.00 H new ATOM 0 HA ALA A 26 7.116 0.304 5.945 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.801 0.194 3.613 1.00 0.00 H new ATOM 0 HB2 ALA A 26 9.181 0.563 4.675 1.00 0.00 H new ATOM 0 HB3 ALA A 26 8.984 -1.075 4.008 1.00 0.00 H new ATOM 409 N ARG A 27 6.972 -2.905 5.570 1.00 0.00 N ATOM 410 CA ARG A 27 6.100 -4.033 5.320 1.00 0.00 C ATOM 411 C ARG A 27 4.983 -4.054 6.344 1.00 0.00 C ATOM 412 O ARG A 27 3.833 -4.281 6.001 1.00 0.00 O ATOM 413 CB ARG A 27 6.891 -5.342 5.377 1.00 0.00 C ATOM 414 CG ARG A 27 6.058 -6.575 5.065 1.00 0.00 C ATOM 415 CD ARG A 27 5.424 -6.490 3.685 1.00 0.00 C ATOM 416 NE ARG A 27 5.813 -7.614 2.834 1.00 0.00 N ATOM 417 CZ ARG A 27 6.951 -7.662 2.144 1.00 0.00 C ATOM 418 NH1 ARG A 27 7.816 -6.657 2.200 1.00 0.00 N ATOM 419 NH2 ARG A 27 7.225 -8.722 1.395 1.00 0.00 N ATOM 0 H ARG A 27 7.861 -3.147 6.008 1.00 0.00 H new ATOM 0 HA ARG A 27 5.670 -3.932 4.324 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.720 -5.286 4.671 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.326 -5.450 6.371 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.687 -7.463 5.123 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.278 -6.687 5.818 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.339 -6.469 3.785 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.718 -5.555 3.208 1.00 0.00 H new ATOM 0 HE ARG A 27 5.176 -8.407 2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.612 -5.840 2.775 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.685 -6.702 1.668 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.565 -9.498 1.348 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.096 -8.761 0.866 1.00 0.00 H new ATOM 433 N ASN A 28 5.338 -3.813 7.606 1.00 0.00 N ATOM 434 CA ASN A 28 4.358 -3.814 8.691 1.00 0.00 C ATOM 435 C ASN A 28 3.798 -2.417 8.977 1.00 0.00 C ATOM 436 O ASN A 28 2.588 -2.244 9.112 1.00 0.00 O ATOM 437 CB ASN A 28 4.985 -4.386 9.963 1.00 0.00 C ATOM 438 CG ASN A 28 3.951 -4.703 11.026 1.00 0.00 C ATOM 439 OD1 ASN A 28 3.584 -3.842 11.827 1.00 0.00 O ATOM 440 ND2 ASN A 28 3.477 -5.943 11.040 1.00 0.00 N ATOM 0 H ASN A 28 6.294 -3.615 7.901 1.00 0.00 H new ATOM 0 HA ASN A 28 3.526 -4.441 8.369 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.538 -5.292 9.716 1.00 0.00 H new ATOM 0 HB3 ASN A 28 5.705 -3.672 10.362 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.780 -6.215 11.734 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.810 -6.624 10.357 1.00 0.00 H new ATOM 447 N ALA A 29 4.684 -1.432 9.099 1.00 0.00 N ATOM 448 CA ALA A 29 4.280 -0.056 9.402 1.00 0.00 C ATOM 449 C ALA A 29 3.542 0.607 8.244 1.00 0.00 C ATOM 450 O ALA A 29 2.588 1.355 8.456 1.00 0.00 O ATOM 451 CB ALA A 29 5.494 0.775 9.773 1.00 0.00 C ATOM 0 H ALA A 29 5.690 -1.559 8.993 1.00 0.00 H new ATOM 0 HA ALA A 29 3.590 -0.107 10.244 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.182 1.795 9.996 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.976 0.343 10.650 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.197 0.784 8.940 1.00 0.00 H new ATOM 457 N PHE A 30 3.990 0.358 7.026 1.00 0.00 N ATOM 458 CA PHE A 30 3.357 0.962 5.861 1.00 0.00 C ATOM 459 C PHE A 30 2.057 0.246 5.515 1.00 0.00 C ATOM 460 O PHE A 30 1.030 0.887 5.305 1.00 0.00 O ATOM 461 CB PHE A 30 4.305 0.950 4.661 1.00 0.00 C ATOM 462 CG PHE A 30 3.991 1.963 3.593 1.00 0.00 C ATOM 463 CD1 PHE A 30 2.928 2.849 3.717 1.00 0.00 C ATOM 464 CD2 PHE A 30 4.770 2.020 2.452 1.00 0.00 C ATOM 465 CE1 PHE A 30 2.660 3.770 2.721 1.00 0.00 C ATOM 466 CE2 PHE A 30 4.508 2.935 1.456 1.00 0.00 C ATOM 467 CZ PHE A 30 3.452 3.812 1.590 1.00 0.00 C ATOM 0 H PHE A 30 4.781 -0.251 6.816 1.00 0.00 H new ATOM 0 HA PHE A 30 3.123 1.998 6.107 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.320 1.123 5.017 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.289 -0.044 4.214 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.306 2.818 4.599 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.598 1.336 2.340 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.832 4.456 2.827 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.128 2.966 0.572 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.244 4.531 0.811 1.00 0.00 H new ATOM 477 N ILE A 31 2.102 -1.082 5.452 1.00 0.00 N ATOM 478 CA ILE A 31 0.933 -1.867 5.126 1.00 0.00 C ATOM 479 C ILE A 31 -0.273 -1.511 5.993 1.00 0.00 C ATOM 480 O ILE A 31 -1.407 -1.553 5.526 1.00 0.00 O ATOM 481 CB ILE A 31 1.251 -3.355 5.262 1.00 0.00 C ATOM 482 CG1 ILE A 31 0.207 -4.192 4.560 1.00 0.00 C ATOM 483 CG2 ILE A 31 1.386 -3.765 6.710 1.00 0.00 C ATOM 484 CD1 ILE A 31 0.825 -5.304 3.757 1.00 0.00 C ATOM 0 H ILE A 31 2.944 -1.632 5.625 1.00 0.00 H new ATOM 0 HA ILE A 31 0.667 -1.636 4.095 1.00 0.00 H new ATOM 0 HB ILE A 31 2.213 -3.532 4.781 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.476 -4.613 5.297 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.386 -3.556 3.903 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.612 -4.830 6.767 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.192 -3.197 7.175 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.451 -3.564 7.234 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.039 -5.881 3.269 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.488 -4.882 3.002 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.396 -5.956 4.418 1.00 0.00 H new ATOM 496 N GLN A 32 -0.028 -1.164 7.250 1.00 0.00 N ATOM 497 CA GLN A 32 -1.115 -0.812 8.157 1.00 0.00 C ATOM 498 C GLN A 32 -1.787 0.475 7.717 1.00 0.00 C ATOM 499 O GLN A 32 -3.008 0.544 7.580 1.00 0.00 O ATOM 500 CB GLN A 32 -0.602 -0.645 9.588 1.00 0.00 C ATOM 501 CG GLN A 32 0.721 0.087 9.711 1.00 0.00 C ATOM 502 CD GLN A 32 1.238 0.113 11.136 1.00 0.00 C ATOM 503 OE1 GLN A 32 1.158 1.134 11.820 1.00 0.00 O ATOM 504 NE2 GLN A 32 1.776 -1.012 11.590 1.00 0.00 N ATOM 0 H GLN A 32 0.904 -1.119 7.663 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.840 -1.626 8.130 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.353 -0.108 10.167 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.498 -1.632 10.039 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.459 -0.393 9.068 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.602 1.109 9.352 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.822 -1.835 10.989 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.144 -1.054 12.540 1.00 0.00 H new ATOM 513 N SER A 33 -0.972 1.487 7.494 1.00 0.00 N ATOM 514 CA SER A 33 -1.459 2.786 7.059 1.00 0.00 C ATOM 515 C SER A 33 -1.965 2.712 5.628 1.00 0.00 C ATOM 516 O SER A 33 -3.021 3.255 5.305 1.00 0.00 O ATOM 517 CB SER A 33 -0.356 3.840 7.178 1.00 0.00 C ATOM 518 OG SER A 33 -0.761 5.070 6.602 1.00 0.00 O ATOM 0 H SER A 33 0.040 1.436 7.608 1.00 0.00 H new ATOM 0 HA SER A 33 -2.287 3.076 7.706 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.105 3.992 8.228 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.547 3.483 6.683 1.00 0.00 H new ATOM 0 HG SER A 33 -0.039 5.727 6.692 1.00 0.00 H new ATOM 524 N LEU A 34 -1.219 2.021 4.774 1.00 0.00 N ATOM 525 CA LEU A 34 -1.623 1.868 3.385 1.00 0.00 C ATOM 526 C LEU A 34 -2.944 1.124 3.342 1.00 0.00 C ATOM 527 O LEU A 34 -3.830 1.450 2.552 1.00 0.00 O ATOM 528 CB LEU A 34 -0.519 1.159 2.579 1.00 0.00 C ATOM 529 CG LEU A 34 -0.933 0.040 1.608 1.00 0.00 C ATOM 530 CD1 LEU A 34 -1.390 -1.201 2.351 1.00 0.00 C ATOM 531 CD2 LEU A 34 -2.011 0.502 0.668 1.00 0.00 C ATOM 0 H LEU A 34 -0.341 1.563 5.017 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.766 2.843 2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.014 1.917 2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.193 0.738 3.289 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.049 -0.216 1.023 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.675 -1.970 1.633 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.577 -1.571 2.976 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.247 -0.955 2.978 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.281 -0.312 -0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.888 0.805 1.241 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.648 1.349 0.085 1.00 0.00 H new ATOM 543 N LYS A 35 -3.090 0.161 4.237 1.00 0.00 N ATOM 544 CA LYS A 35 -4.327 -0.588 4.331 1.00 0.00 C ATOM 545 C LYS A 35 -5.359 0.273 5.027 1.00 0.00 C ATOM 546 O LYS A 35 -6.553 0.187 4.748 1.00 0.00 O ATOM 547 CB LYS A 35 -4.119 -1.891 5.088 1.00 0.00 C ATOM 548 CG LYS A 35 -3.546 -2.996 4.215 1.00 0.00 C ATOM 549 CD LYS A 35 -4.223 -4.331 4.484 1.00 0.00 C ATOM 550 CE LYS A 35 -4.032 -4.774 5.927 1.00 0.00 C ATOM 551 NZ LYS A 35 -2.814 -5.611 6.094 1.00 0.00 N ATOM 0 H LYS A 35 -2.371 -0.118 4.904 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.673 -0.845 3.330 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.448 -1.714 5.929 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.071 -2.220 5.504 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.668 -2.731 3.165 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.475 -3.087 4.398 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.288 -4.250 4.265 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.816 -5.088 3.813 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.960 -3.896 6.570 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.907 -5.337 6.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.083 -6.547 6.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.339 -5.720 5.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.166 -5.151 6.766 1.00 0.00 H new ATOM 565 N ASP A 36 -4.883 1.140 5.913 1.00 0.00 N ATOM 566 CA ASP A 36 -5.774 2.052 6.610 1.00 0.00 C ATOM 567 C ASP A 36 -6.628 2.801 5.591 1.00 0.00 C ATOM 568 O ASP A 36 -7.751 3.212 5.881 1.00 0.00 O ATOM 569 CB ASP A 36 -4.975 3.042 7.461 1.00 0.00 C ATOM 570 CG ASP A 36 -5.827 3.711 8.520 1.00 0.00 C ATOM 571 OD1 ASP A 36 -7.047 3.862 8.295 1.00 0.00 O ATOM 572 OD2 ASP A 36 -5.275 4.087 9.575 1.00 0.00 O ATOM 0 H ASP A 36 -3.898 1.229 6.162 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.421 1.479 7.275 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.147 2.519 7.941 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.539 3.804 6.815 1.00 0.00 H new ATOM 577 N ASP A 37 -6.082 2.959 4.380 1.00 0.00 N ATOM 578 CA ASP A 37 -6.788 3.637 3.301 1.00 0.00 C ATOM 579 C ASP A 37 -7.545 2.633 2.431 1.00 0.00 C ATOM 580 O ASP A 37 -8.730 2.811 2.149 1.00 0.00 O ATOM 581 CB ASP A 37 -5.805 4.434 2.441 1.00 0.00 C ATOM 582 CG ASP A 37 -5.684 5.878 2.889 1.00 0.00 C ATOM 583 OD1 ASP A 37 -6.721 6.572 2.942 1.00 0.00 O ATOM 584 OD2 ASP A 37 -4.553 6.314 3.189 1.00 0.00 O ATOM 0 H ASP A 37 -5.152 2.624 4.128 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.509 4.323 3.746 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.824 3.960 2.482 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.130 4.405 1.401 1.00 0.00 H new ATOM 589 N GLY A 38 -6.850 1.578 2.012 1.00 0.00 N ATOM 590 CA GLY A 38 -7.466 0.558 1.178 1.00 0.00 C ATOM 591 C GLY A 38 -7.144 -0.850 1.650 1.00 0.00 C ATOM 592 O GLY A 38 -6.655 -1.676 0.881 1.00 0.00 O ATOM 0 H GLY A 38 -5.869 1.411 2.236 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.547 0.699 1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.126 0.680 0.149 1.00 0.00 H new ATOM 596 N VAL A 39 -7.414 -1.112 2.923 1.00 0.00 N ATOM 597 CA VAL A 39 -7.150 -2.418 3.526 1.00 0.00 C ATOM 598 C VAL A 39 -7.742 -3.558 2.701 1.00 0.00 C ATOM 599 O VAL A 39 -7.113 -4.604 2.536 1.00 0.00 O ATOM 600 CB VAL A 39 -7.709 -2.500 4.969 1.00 0.00 C ATOM 601 CG1 VAL A 39 -9.018 -1.734 5.098 1.00 0.00 C ATOM 602 CG2 VAL A 39 -7.898 -3.951 5.387 1.00 0.00 C ATOM 0 H VAL A 39 -7.820 -0.431 3.565 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.066 -2.527 3.551 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.982 -2.037 5.636 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.385 -1.810 6.122 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.852 -0.686 4.849 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.756 -2.157 4.416 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.291 -3.989 6.403 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.599 -4.437 4.708 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.939 -4.468 5.350 1.00 0.00 H new ATOM 612 N GLN A 40 -8.966 -3.354 2.222 1.00 0.00 N ATOM 613 CA GLN A 40 -9.698 -4.360 1.432 1.00 0.00 C ATOM 614 C GLN A 40 -8.769 -5.228 0.589 1.00 0.00 C ATOM 615 O GLN A 40 -9.064 -6.391 0.318 1.00 0.00 O ATOM 616 CB GLN A 40 -10.710 -3.687 0.495 1.00 0.00 C ATOM 617 CG GLN A 40 -11.407 -2.471 1.081 1.00 0.00 C ATOM 618 CD GLN A 40 -12.400 -2.829 2.172 1.00 0.00 C ATOM 619 OE1 GLN A 40 -11.893 -3.201 3.341 1.00 0.00 O flip ATOM 620 NE2 GLN A 40 -13.612 -2.773 1.964 1.00 0.00 N flip ATOM 0 H GLN A 40 -9.485 -2.488 2.367 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.211 -4.995 2.154 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.196 -3.389 -0.419 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.465 -4.420 0.211 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -10.659 -1.790 1.487 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -11.926 -1.937 0.285 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -13.960 -2.482 1.050 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -14.269 -3.018 2.705 1.00 0.00 H new ATOM 629 N GLY A 41 -7.652 -4.651 0.172 1.00 0.00 N ATOM 630 CA GLY A 41 -6.703 -5.383 -0.647 1.00 0.00 C ATOM 631 C GLY A 41 -5.419 -5.724 0.083 1.00 0.00 C ATOM 632 O GLY A 41 -5.090 -5.119 1.103 1.00 0.00 O ATOM 0 H GLY A 41 -7.384 -3.690 0.385 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.170 -6.304 -0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.464 -4.791 -1.531 1.00 0.00 H new ATOM 636 N VAL A 42 -4.683 -6.683 -0.467 1.00 0.00 N ATOM 637 CA VAL A 42 -3.406 -7.105 0.098 1.00 0.00 C ATOM 638 C VAL A 42 -2.301 -6.796 -0.897 1.00 0.00 C ATOM 639 O VAL A 42 -2.483 -6.997 -2.099 1.00 0.00 O ATOM 640 CB VAL A 42 -3.396 -8.611 0.431 1.00 0.00 C ATOM 641 CG1 VAL A 42 -3.533 -9.443 -0.834 1.00 0.00 C ATOM 642 CG2 VAL A 42 -2.130 -8.983 1.187 1.00 0.00 C ATOM 0 H VAL A 42 -4.952 -7.187 -1.312 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.247 -6.560 1.029 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.252 -8.826 1.071 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.524 -10.502 -0.576 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.472 -9.199 -1.330 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.701 -9.226 -1.504 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.141 -10.049 1.413 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.259 -8.751 0.574 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.081 -8.416 2.116 1.00 0.00 H new ATOM 652 N TRP A 43 -1.179 -6.260 -0.431 1.00 0.00 N ATOM 653 CA TRP A 43 -0.121 -5.897 -1.360 1.00 0.00 C ATOM 654 C TRP A 43 0.981 -6.927 -1.519 1.00 0.00 C ATOM 655 O TRP A 43 1.226 -7.769 -0.655 1.00 0.00 O ATOM 656 CB TRP A 43 0.484 -4.533 -1.008 1.00 0.00 C ATOM 657 CG TRP A 43 1.465 -4.506 0.140 1.00 0.00 C ATOM 658 CD1 TRP A 43 2.248 -5.517 0.635 1.00 0.00 C ATOM 659 CD2 TRP A 43 1.779 -3.356 0.920 1.00 0.00 C ATOM 660 NE1 TRP A 43 3.021 -5.050 1.670 1.00 0.00 N ATOM 661 CE2 TRP A 43 2.749 -3.724 1.861 1.00 0.00 C ATOM 662 CE3 TRP A 43 1.324 -2.047 0.903 1.00 0.00 C ATOM 663 CZ2 TRP A 43 3.272 -2.819 2.777 1.00 0.00 C ATOM 664 CZ3 TRP A 43 1.840 -1.147 1.812 1.00 0.00 C ATOM 665 CH2 TRP A 43 2.803 -1.531 2.734 1.00 0.00 C ATOM 0 H TRP A 43 -0.983 -6.072 0.552 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.620 -5.848 -2.328 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.985 -4.143 -1.894 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.331 -3.848 -0.776 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.256 -6.532 0.265 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.689 -5.602 2.208 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.576 -1.736 0.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.020 -3.119 3.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.488 -0.126 1.806 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.190 -0.802 3.431 1.00 0.00 H new ATOM 676 N THR A 44 1.661 -6.794 -2.650 1.00 0.00 N ATOM 677 CA THR A 44 2.794 -7.621 -3.011 1.00 0.00 C ATOM 678 C THR A 44 3.922 -6.697 -3.448 1.00 0.00 C ATOM 679 O THR A 44 3.928 -6.205 -4.576 1.00 0.00 O ATOM 680 CB THR A 44 2.427 -8.595 -4.127 1.00 0.00 C ATOM 681 OG1 THR A 44 1.286 -8.146 -4.835 1.00 0.00 O ATOM 682 CG2 THR A 44 2.137 -9.979 -3.605 1.00 0.00 C ATOM 0 H THR A 44 1.432 -6.092 -3.354 1.00 0.00 H new ATOM 0 HA THR A 44 3.107 -8.221 -2.156 1.00 0.00 H new ATOM 0 HB THR A 44 3.293 -8.638 -4.787 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.070 -8.785 -5.546 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.881 -10.635 -4.437 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.018 -10.367 -3.094 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.302 -9.937 -2.906 1.00 0.00 H new ATOM 690 N TYR A 45 4.843 -6.416 -2.538 1.00 0.00 N ATOM 691 CA TYR A 45 5.936 -5.497 -2.833 1.00 0.00 C ATOM 692 C TYR A 45 7.189 -6.213 -3.310 1.00 0.00 C ATOM 693 O TYR A 45 7.526 -7.300 -2.841 1.00 0.00 O ATOM 694 CB TYR A 45 6.230 -4.618 -1.609 1.00 0.00 C ATOM 695 CG TYR A 45 7.690 -4.309 -1.354 1.00 0.00 C ATOM 696 CD1 TYR A 45 8.596 -5.297 -0.977 1.00 0.00 C ATOM 697 CD2 TYR A 45 8.153 -3.007 -1.478 1.00 0.00 C ATOM 698 CE1 TYR A 45 9.919 -4.992 -0.736 1.00 0.00 C ATOM 699 CE2 TYR A 45 9.477 -2.697 -1.240 1.00 0.00 C ATOM 700 CZ TYR A 45 10.357 -3.692 -0.870 1.00 0.00 C ATOM 701 OH TYR A 45 11.676 -3.385 -0.630 1.00 0.00 O ATOM 0 H TYR A 45 4.857 -6.807 -1.596 1.00 0.00 H new ATOM 0 HA TYR A 45 5.616 -4.861 -3.658 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.694 -3.676 -1.725 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.823 -5.110 -0.726 1.00 0.00 H new ATOM 0 HD1 TYR A 45 8.257 -6.317 -0.872 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.467 -2.224 -1.765 1.00 0.00 H new ATOM 0 HE1 TYR A 45 10.610 -5.769 -0.443 1.00 0.00 H new ATOM 0 HE2 TYR A 45 9.822 -1.679 -1.343 1.00 0.00 H new ATOM 0 HH TYR A 45 11.729 -2.576 -0.079 1.00 0.00 H new ATOM 711 N ASP A 46 7.880 -5.566 -4.239 1.00 0.00 N ATOM 712 CA ASP A 46 9.113 -6.091 -4.794 1.00 0.00 C ATOM 713 C ASP A 46 10.305 -5.337 -4.224 1.00 0.00 C ATOM 714 O ASP A 46 10.162 -4.218 -3.724 1.00 0.00 O ATOM 715 CB ASP A 46 9.097 -5.968 -6.315 1.00 0.00 C ATOM 716 CG ASP A 46 9.499 -7.251 -7.001 1.00 0.00 C ATOM 717 OD1 ASP A 46 10.562 -7.808 -6.652 1.00 0.00 O ATOM 718 OD2 ASP A 46 8.753 -7.703 -7.894 1.00 0.00 O ATOM 0 H ASP A 46 7.600 -4.665 -4.626 1.00 0.00 H new ATOM 0 HA ASP A 46 9.199 -7.144 -4.525 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.098 -5.682 -6.643 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.773 -5.169 -6.619 1.00 0.00 H new ATOM 723 N ASP A 47 11.476 -5.942 -4.328 1.00 0.00 N ATOM 724 CA ASP A 47 12.703 -5.330 -3.850 1.00 0.00 C ATOM 725 C ASP A 47 13.368 -4.606 -5.004 1.00 0.00 C ATOM 726 O ASP A 47 13.963 -3.540 -4.845 1.00 0.00 O ATOM 727 CB ASP A 47 13.633 -6.404 -3.299 1.00 0.00 C ATOM 728 CG ASP A 47 14.001 -6.166 -1.848 1.00 0.00 C ATOM 729 OD1 ASP A 47 13.093 -6.200 -0.992 1.00 0.00 O ATOM 730 OD2 ASP A 47 15.199 -5.948 -1.567 1.00 0.00 O ATOM 0 H ASP A 47 11.602 -6.865 -4.743 1.00 0.00 H new ATOM 0 HA ASP A 47 12.480 -4.621 -3.053 1.00 0.00 H new ATOM 0 HB2 ASP A 47 13.154 -7.378 -3.394 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.542 -6.436 -3.900 1.00 0.00 H new ATOM 735 N ALA A 48 13.225 -5.202 -6.167 1.00 0.00 N ATOM 736 CA ALA A 48 13.768 -4.661 -7.398 1.00 0.00 C ATOM 737 C ALA A 48 13.183 -3.280 -7.661 1.00 0.00 C ATOM 738 O ALA A 48 13.863 -2.385 -8.165 1.00 0.00 O ATOM 739 CB ALA A 48 13.426 -5.602 -8.533 1.00 0.00 C ATOM 0 H ALA A 48 12.725 -6.083 -6.288 1.00 0.00 H new ATOM 0 HA ALA A 48 14.851 -4.564 -7.317 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.828 -5.208 -9.466 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.860 -6.582 -8.336 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.343 -5.695 -8.615 1.00 0.00 H new ATOM 745 N THR A 49 11.912 -3.140 -7.329 1.00 0.00 N ATOM 746 CA THR A 49 11.201 -1.886 -7.526 1.00 0.00 C ATOM 747 C THR A 49 11.078 -1.120 -6.214 1.00 0.00 C ATOM 748 O THR A 49 11.205 0.104 -6.184 1.00 0.00 O ATOM 749 CB THR A 49 9.812 -2.161 -8.104 1.00 0.00 C ATOM 750 OG1 THR A 49 8.932 -2.620 -7.094 1.00 0.00 O ATOM 751 CG2 THR A 49 9.821 -3.196 -9.208 1.00 0.00 C ATOM 0 H THR A 49 11.347 -3.883 -6.919 1.00 0.00 H new ATOM 0 HA THR A 49 11.768 -1.274 -8.227 1.00 0.00 H new ATOM 0 HB THR A 49 9.476 -1.211 -8.519 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.466 -1.856 -6.694 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.806 -3.345 -9.575 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.455 -2.851 -10.025 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.209 -4.138 -8.820 1.00 0.00 H new ATOM 759 N LYS A 50 10.820 -1.854 -5.131 1.00 0.00 N ATOM 760 CA LYS A 50 10.666 -1.259 -3.806 1.00 0.00 C ATOM 761 C LYS A 50 9.292 -0.628 -3.684 1.00 0.00 C ATOM 762 O LYS A 50 9.124 0.451 -3.108 1.00 0.00 O ATOM 763 CB LYS A 50 11.742 -0.210 -3.549 1.00 0.00 C ATOM 764 CG LYS A 50 13.135 -0.650 -3.973 1.00 0.00 C ATOM 765 CD LYS A 50 13.921 0.499 -4.581 1.00 0.00 C ATOM 766 CE LYS A 50 15.415 0.275 -4.446 1.00 0.00 C ATOM 767 NZ LYS A 50 15.895 -0.846 -5.301 1.00 0.00 N ATOM 0 H LYS A 50 10.713 -2.868 -5.148 1.00 0.00 H new ATOM 0 HA LYS A 50 10.773 -2.048 -3.061 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.481 0.704 -4.082 1.00 0.00 H new ATOM 0 HB3 LYS A 50 11.754 0.033 -2.486 1.00 0.00 H new ATOM 0 HG2 LYS A 50 13.672 -1.043 -3.110 1.00 0.00 H new ATOM 0 HG3 LYS A 50 13.057 -1.462 -4.696 1.00 0.00 H new ATOM 0 HD2 LYS A 50 13.660 0.604 -5.634 1.00 0.00 H new ATOM 0 HD3 LYS A 50 13.645 1.432 -4.090 1.00 0.00 H new ATOM 0 HE2 LYS A 50 15.944 1.189 -4.717 1.00 0.00 H new ATOM 0 HE3 LYS A 50 15.656 0.064 -3.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 16.899 -1.029 -5.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 15.340 -1.701 -5.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 15.782 -0.591 -6.303 1.00 0.00 H new ATOM 781 N THR A 51 8.316 -1.304 -4.261 1.00 0.00 N ATOM 782 CA THR A 51 6.946 -0.821 -4.256 1.00 0.00 C ATOM 783 C THR A 51 5.963 -1.951 -3.980 1.00 0.00 C ATOM 784 O THR A 51 6.093 -3.040 -4.539 1.00 0.00 O ATOM 785 CB THR A 51 6.634 -0.176 -5.606 1.00 0.00 C ATOM 786 OG1 THR A 51 7.464 -0.710 -6.620 1.00 0.00 O ATOM 787 CG2 THR A 51 6.822 1.325 -5.610 1.00 0.00 C ATOM 0 H THR A 51 8.447 -2.194 -4.742 1.00 0.00 H new ATOM 0 HA THR A 51 6.840 -0.084 -3.460 1.00 0.00 H new ATOM 0 HB THR A 51 5.583 -0.397 -5.794 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.248 -0.286 -7.477 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.584 1.719 -6.598 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.161 1.776 -4.870 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.857 1.563 -5.365 1.00 0.00 H new ATOM 795 N PHE A 52 4.959 -1.685 -3.147 1.00 0.00 N ATOM 796 CA PHE A 52 3.947 -2.689 -2.843 1.00 0.00 C ATOM 797 C PHE A 52 2.647 -2.350 -3.557 1.00 0.00 C ATOM 798 O PHE A 52 2.370 -1.187 -3.835 1.00 0.00 O ATOM 799 CB PHE A 52 3.697 -2.839 -1.329 1.00 0.00 C ATOM 800 CG PHE A 52 4.641 -2.079 -0.427 1.00 0.00 C ATOM 801 CD1 PHE A 52 4.734 -0.699 -0.485 1.00 0.00 C ATOM 802 CD2 PHE A 52 5.437 -2.759 0.487 1.00 0.00 C ATOM 803 CE1 PHE A 52 5.600 -0.016 0.344 1.00 0.00 C ATOM 804 CE2 PHE A 52 6.301 -2.081 1.315 1.00 0.00 C ATOM 805 CZ PHE A 52 6.385 -0.711 1.244 1.00 0.00 C ATOM 0 H PHE A 52 4.827 -0.790 -2.675 1.00 0.00 H new ATOM 0 HA PHE A 52 4.326 -3.646 -3.201 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.679 -2.514 -1.114 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.754 -3.897 -1.074 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.122 -0.151 -1.187 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.376 -3.836 0.548 1.00 0.00 H new ATOM 0 HE1 PHE A 52 5.664 1.061 0.290 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.913 -2.624 2.020 1.00 0.00 H new ATOM 0 HZ PHE A 52 7.065 -0.178 1.892 1.00 0.00 H new ATOM 815 N THR A 53 1.857 -3.367 -3.871 1.00 0.00 N ATOM 816 CA THR A 53 0.601 -3.159 -4.563 1.00 0.00 C ATOM 817 C THR A 53 -0.547 -3.828 -3.804 1.00 0.00 C ATOM 818 O THR A 53 -0.715 -5.042 -3.889 1.00 0.00 O ATOM 819 CB THR A 53 0.709 -3.723 -5.984 1.00 0.00 C ATOM 820 OG1 THR A 53 1.515 -2.894 -6.801 1.00 0.00 O ATOM 821 CG2 THR A 53 -0.625 -3.888 -6.666 1.00 0.00 C ATOM 0 H THR A 53 2.067 -4.342 -3.656 1.00 0.00 H new ATOM 0 HA THR A 53 0.390 -2.091 -4.615 1.00 0.00 H new ATOM 0 HB THR A 53 1.160 -4.708 -5.864 1.00 0.00 H new ATOM 0 HG1 THR A 53 1.570 -3.276 -7.702 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.474 -4.291 -7.667 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.246 -4.573 -6.089 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.120 -2.920 -6.736 1.00 0.00 H new ATOM 829 N VAL A 54 -1.344 -3.039 -3.077 1.00 0.00 N ATOM 830 CA VAL A 54 -2.466 -3.593 -2.318 1.00 0.00 C ATOM 831 C VAL A 54 -3.616 -3.951 -3.247 1.00 0.00 C ATOM 832 O VAL A 54 -4.436 -3.114 -3.606 1.00 0.00 O ATOM 833 CB VAL A 54 -2.954 -2.617 -1.213 1.00 0.00 C ATOM 834 CG1 VAL A 54 -4.463 -2.697 -0.993 1.00 0.00 C ATOM 835 CG2 VAL A 54 -2.231 -2.905 0.090 1.00 0.00 C ATOM 0 H VAL A 54 -1.235 -2.028 -2.999 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.110 -4.499 -1.828 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.725 -1.606 -1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.754 -1.996 -0.211 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.980 -2.443 -1.919 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.734 -3.709 -0.692 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.579 -2.216 0.859 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.436 -3.930 0.401 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.158 -2.777 -0.053 1.00 0.00 H new ATOM 845 N GLN A 55 -3.660 -5.207 -3.636 1.00 0.00 N ATOM 846 CA GLN A 55 -4.701 -5.683 -4.531 1.00 0.00 C ATOM 847 C GLN A 55 -5.711 -6.552 -3.791 1.00 0.00 C ATOM 848 O GLN A 55 -5.350 -7.540 -3.152 1.00 0.00 O ATOM 849 CB GLN A 55 -4.082 -6.468 -5.684 1.00 0.00 C ATOM 850 CG GLN A 55 -3.388 -5.605 -6.722 1.00 0.00 C ATOM 851 CD GLN A 55 -3.778 -5.977 -8.140 1.00 0.00 C ATOM 852 OE1 GLN A 55 -4.874 -6.485 -8.382 1.00 0.00 O ATOM 853 NE2 GLN A 55 -2.879 -5.727 -9.085 1.00 0.00 N ATOM 0 H GLN A 55 -2.989 -5.919 -3.349 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.228 -4.815 -4.928 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -3.362 -7.180 -5.279 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -4.863 -7.049 -6.174 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -3.634 -4.558 -6.543 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.308 -5.702 -6.608 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.984 -5.305 -8.838 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.084 -5.957 -10.057 1.00 0.00 H new ATOM 862 N ALA A 56 -6.980 -6.176 -3.890 1.00 0.00 N ATOM 863 CA ALA A 56 -8.053 -6.916 -3.240 1.00 0.00 C ATOM 864 C ALA A 56 -8.728 -7.873 -4.217 1.00 0.00 C ATOM 865 O ALA A 56 -9.105 -8.984 -3.791 1.00 0.00 O ATOM 866 CB ALA A 56 -9.075 -5.957 -2.649 1.00 0.00 C ATOM 867 OXT ALA A 56 -8.873 -7.503 -5.402 1.00 0.00 O ATOM 0 H ALA A 56 -7.291 -5.360 -4.416 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.617 -7.506 -2.434 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -9.871 -6.525 -2.167 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.589 -5.316 -1.913 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.498 -5.342 -3.443 1.00 0.00 H new TER 873 ALA A 56