USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 586 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 25 ASN : amide:sc= 0.266 K(o=1.9,f=-6.2!) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -121:sc= 1.63 (180deg=-0.276) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -173:sc= -0.108 (180deg=-0.134) USER MOD Single : A 1 MET N :NH3+ -169:sc= 2.44 (180deg=2.28) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= 1.28 (180deg=0.715) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0224 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.177 USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= 1.3 (180deg=1.21) USER MOD Single : A 31 GLN : amide:sc= -0.0814 K(o=-0.081,f=-0.9) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc=-0.000161 X(o=-0.00016,f=-0.096) USER MOD Single : A 41 GLN : amide:sc= 0.625 K(o=0.63,f=-3.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 55 THR OG1 : rot -61:sc= 1.24 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 130:sc= 0.254 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 80:sc= 1.25 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.706 X(o=-0.71,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.373 -7.023 -5.046 1.00 9.67 N ATOM 2 CA MET A 1 11.512 -7.148 -3.585 1.00 10.38 C ATOM 3 C MET A 1 10.116 -7.548 -2.995 1.00 9.62 C ATOM 4 O MET A 1 9.109 -6.881 -3.357 1.00 9.62 O ATOM 5 CB MET A 1 12.150 -5.923 -2.946 1.00 13.77 C ATOM 6 CG MET A 1 11.433 -4.576 -2.899 1.00 16.29 C ATOM 7 SD MET A 1 12.411 -3.290 -1.998 1.00 17.17 S ATOM 8 CE MET A 1 10.933 -2.299 -1.577 1.00 16.11 C ATOM 0 H1 MET A 1 12.315 -6.943 -5.479 1.00 9.67 H new ATOM 0 H2 MET A 1 10.890 -7.864 -5.422 1.00 9.67 H new ATOM 0 H3 MET A 1 10.816 -6.174 -5.270 1.00 9.67 H new ATOM 0 HA MET A 1 12.219 -7.941 -3.341 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.386 -6.191 -1.916 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.098 -5.758 -3.458 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.239 -4.235 -3.916 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.465 -4.699 -2.414 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.243 -1.361 -1.117 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.366 -2.088 -2.484 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.308 -2.856 -0.879 1.00 16.11 H new ATOM 20 N GLN A 2 10.088 -8.573 -2.143 1.00 9.27 N ATOM 21 CA GLN A 2 8.875 -9.078 -1.476 1.00 9.07 C ATOM 22 C GLN A 2 8.482 -8.066 -0.431 1.00 8.72 C ATOM 23 O GLN A 2 9.224 -7.475 0.332 1.00 8.22 O ATOM 24 CB GLN A 2 9.153 -10.386 -0.752 1.00 14.46 C ATOM 25 CG GLN A 2 8.069 -10.990 0.213 1.00 17.01 C ATOM 26 CD GLN A 2 8.250 -12.535 0.468 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.449 -13.014 1.583 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.122 -13.383 -0.583 1.00 19.49 N ATOM 0 H GLN A 2 10.928 -9.093 -1.887 1.00 9.27 H new ATOM 0 HA GLN A 2 8.098 -9.239 -2.223 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.368 -11.138 -1.511 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.065 -10.249 -0.171 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.109 -10.465 1.167 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.079 -10.812 -0.207 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.956 -13.014 -1.519 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.191 -14.390 -0.437 1.00 19.49 H new ATOM 37 N ILE A 3 7.148 -7.834 -0.262 1.00 5.87 N ATOM 38 CA ILE A 3 6.497 -7.178 0.881 1.00 5.07 C ATOM 39 C ILE A 3 5.178 -7.850 1.407 1.00 4.01 C ATOM 40 O ILE A 3 4.610 -8.618 0.664 1.00 4.61 O ATOM 41 CB ILE A 3 6.156 -5.680 0.653 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.032 -5.433 -0.378 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.516 -4.980 0.285 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.593 -3.995 -0.585 1.00 10.83 C ATOM 0 H ILE A 3 6.471 -8.122 -0.968 1.00 5.87 H new ATOM 0 HA ILE A 3 7.280 -7.293 1.630 1.00 5.07 H new ATOM 0 HB ILE A 3 5.728 -5.249 1.558 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.360 -5.829 -1.339 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.160 -6.013 -0.075 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.343 -3.918 0.111 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.222 -5.103 1.106 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.926 -5.433 -0.618 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.800 -3.961 -1.332 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.222 -3.589 0.356 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.441 -3.402 -0.927 1.00 10.83 H new ATOM 56 N PHE A 4 4.761 -7.609 2.683 1.00 4.55 N ATOM 57 CA PHE A 4 3.544 -8.003 3.250 1.00 4.68 C ATOM 58 C PHE A 4 2.650 -6.798 3.493 1.00 5.30 C ATOM 59 O PHE A 4 3.106 -5.736 3.889 1.00 5.58 O ATOM 60 CB PHE A 4 3.735 -8.692 4.638 1.00 4.83 C ATOM 61 CG PHE A 4 4.715 -9.838 4.491 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.562 -10.891 3.600 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.962 -9.719 5.160 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.590 -11.823 3.364 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.963 -10.679 4.938 1.00 10.61 C ATOM 66 CZ PHE A 4 6.771 -11.756 4.101 1.00 8.90 C ATOM 0 H PHE A 4 5.344 -7.096 3.345 1.00 4.55 H new ATOM 0 HA PHE A 4 3.099 -8.701 2.541 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.105 -7.972 5.368 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.779 -9.060 5.010 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.626 -10.999 3.072 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.140 -8.895 5.835 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.464 -12.589 2.613 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.913 -10.569 5.439 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.519 -12.531 4.018 1.00 8.90 H new ATOM 76 N VAL A 5 1.355 -6.913 3.136 1.00 4.44 N ATOM 77 CA VAL A 5 0.432 -5.866 3.323 1.00 3.87 C ATOM 78 C VAL A 5 -0.756 -6.438 4.087 1.00 4.93 C ATOM 79 O VAL A 5 -1.186 -7.528 3.780 1.00 6.84 O ATOM 80 CB VAL A 5 -0.112 -5.225 2.033 1.00 2.99 C ATOM 81 CG1 VAL A 5 -0.944 -3.954 2.329 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.981 -4.909 1.037 1.00 9.13 C ATOM 0 H VAL A 5 0.957 -7.751 2.712 1.00 4.44 H new ATOM 0 HA VAL A 5 0.968 -5.077 3.850 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.767 -5.971 1.583 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.310 -3.532 1.393 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.790 -4.213 2.965 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.319 -3.220 2.838 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.543 -4.459 0.146 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.690 -4.212 1.484 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.499 -5.828 0.762 1.00 9.13 H new ATOM 92 N LYS A 6 -1.251 -5.767 5.130 1.00 6.04 N ATOM 93 CA LYS A 6 -2.322 -6.288 5.937 1.00 6.12 C ATOM 94 C LYS A 6 -3.590 -5.512 5.652 1.00 6.57 C ATOM 95 O LYS A 6 -3.558 -4.301 5.662 1.00 5.76 O ATOM 96 CB LYS A 6 -2.031 -6.299 7.432 1.00 7.45 C ATOM 97 CG LYS A 6 -2.992 -7.173 8.239 1.00 11.12 C ATOM 98 CD LYS A 6 -2.247 -7.929 9.314 1.00 14.54 C ATOM 99 CE LYS A 6 -2.973 -9.163 9.808 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.157 -10.043 10.668 1.00 20.55 N ATOM 0 H LYS A 6 -0.912 -4.852 5.426 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.440 -7.335 5.657 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.012 -6.651 7.592 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.078 -5.278 7.810 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.764 -6.551 8.692 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.497 -7.876 7.576 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.271 -8.223 8.928 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.069 -7.262 10.157 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -3.859 -8.852 10.362 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.320 -9.735 8.948 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.725 -10.863 10.964 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.324 -10.371 10.138 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.846 -9.516 11.509 1.00 20.55 H new ATOM 114 N THR A 7 -4.707 -6.131 5.424 1.00 7.41 N ATOM 115 CA THR A 7 -5.884 -5.428 5.055 1.00 7.48 C ATOM 116 C THR A 7 -6.747 -5.116 6.257 1.00 8.75 C ATOM 117 O THR A 7 -6.675 -5.844 7.237 1.00 8.58 O ATOM 118 CB THR A 7 -6.712 -6.114 3.951 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.597 -7.047 4.479 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.809 -6.768 2.887 1.00 9.17 C ATOM 0 H THR A 7 -4.822 -7.142 5.490 1.00 7.41 H new ATOM 0 HA THR A 7 -5.528 -4.492 4.624 1.00 7.48 H new ATOM 0 HB THR A 7 -7.296 -5.333 3.464 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.107 -7.462 3.752 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.428 -7.242 2.125 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.183 -6.006 2.423 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.176 -7.520 3.359 1.00 9.17 H new ATOM 128 N LEU A 8 -7.624 -4.086 6.211 1.00 9.84 N ATOM 129 CA LEU A 8 -8.454 -3.714 7.341 1.00 14.15 C ATOM 130 C LEU A 8 -9.559 -4.707 7.627 1.00 17.37 C ATOM 131 O LEU A 8 -10.212 -4.681 8.644 1.00 17.01 O ATOM 132 CB LEU A 8 -9.109 -2.385 6.964 1.00 16.63 C ATOM 133 CG LEU A 8 -9.920 -1.683 8.123 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.872 -1.116 9.159 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.785 -0.551 7.573 1.00 18.59 C ATOM 0 H LEU A 8 -7.763 -3.503 5.386 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.829 -3.668 8.233 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.334 -1.701 6.619 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.781 -2.555 6.123 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.587 -2.400 8.602 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.398 -0.623 9.976 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.273 -1.935 9.556 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.220 -0.398 8.661 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.334 -0.083 8.390 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.149 0.191 7.091 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.490 -0.953 6.845 1.00 18.59 H new ATOM 147 N THR A 9 -9.822 -5.599 6.691 1.00 18.33 N ATOM 148 CA THR A 9 -10.716 -6.763 6.814 1.00 19.24 C ATOM 149 C THR A 9 -9.934 -8.010 7.226 1.00 19.48 C ATOM 150 O THR A 9 -10.418 -9.170 7.248 1.00 23.14 O ATOM 151 CB THR A 9 -11.656 -7.094 5.664 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.960 -7.211 4.425 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.474 -5.901 5.327 1.00 19.70 C ATOM 0 H THR A 9 -9.398 -5.538 5.765 1.00 18.33 H new ATOM 0 HA THR A 9 -11.401 -6.430 7.594 1.00 19.24 H new ATOM 0 HB THR A 9 -12.186 -7.990 5.989 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.596 -7.426 3.711 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.146 -6.141 4.503 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.059 -5.603 6.197 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.818 -5.081 5.033 1.00 19.70 H new ATOM 161 N GLY A 10 -8.643 -7.863 7.649 1.00 19.43 N ATOM 162 CA GLY A 10 -7.841 -8.930 8.275 1.00 18.74 C ATOM 163 C GLY A 10 -7.066 -9.892 7.379 1.00 17.62 C ATOM 164 O GLY A 10 -6.319 -10.740 7.877 1.00 19.74 O ATOM 0 H GLY A 10 -8.134 -6.983 7.558 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.125 -8.454 8.945 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.511 -9.525 8.896 1.00 18.74 H new ATOM 168 N LYS A 11 -7.253 -9.870 6.063 1.00 13.56 N ATOM 169 CA LYS A 11 -6.391 -10.640 5.111 1.00 11.91 C ATOM 170 C LYS A 11 -4.989 -10.060 5.066 1.00 10.18 C ATOM 171 O LYS A 11 -4.739 -8.853 5.162 1.00 9.10 O ATOM 172 CB LYS A 11 -7.133 -10.628 3.727 1.00 13.43 C ATOM 173 CG LYS A 11 -6.380 -11.186 2.484 1.00 16.69 C ATOM 174 CD LYS A 11 -6.385 -12.702 2.414 1.00 17.92 C ATOM 175 CE LYS A 11 -5.984 -13.225 1.013 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.060 -13.079 0.038 1.00 21.93 N ATOM 0 H LYS A 11 -7.991 -9.332 5.610 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.249 -11.674 5.426 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.057 -11.196 3.839 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.416 -9.598 3.510 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.838 -10.785 1.580 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.349 -10.833 2.503 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -5.697 -13.101 3.159 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.378 -13.072 2.667 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.105 -12.684 0.664 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.704 -14.276 1.087 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.885 -13.711 -0.769 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.967 -13.328 0.482 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.096 -12.094 -0.295 1.00 21.93 H new ATOM 190 N THR A 12 -4.016 -10.990 4.935 1.00 9.63 N ATOM 191 CA THR A 12 -2.642 -10.646 4.641 1.00 9.85 C ATOM 192 C THR A 12 -2.334 -11.003 3.157 1.00 11.66 C ATOM 193 O THR A 12 -2.663 -12.067 2.595 1.00 12.33 O ATOM 194 CB THR A 12 -1.645 -11.290 5.503 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.948 -10.964 6.843 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.206 -10.853 5.263 1.00 9.63 C ATOM 0 H THR A 12 -4.180 -11.992 5.033 1.00 9.63 H new ATOM 0 HA THR A 12 -2.557 -9.576 4.832 1.00 9.85 H new ATOM 0 HB THR A 12 -1.701 -12.355 5.276 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.294 -11.386 7.438 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.455 -11.384 5.948 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.077 -11.081 4.235 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.118 -9.780 5.434 1.00 9.63 H new ATOM 204 N ILE A 13 -1.722 -10.058 2.436 1.00 10.42 N ATOM 205 CA ILE A 13 -1.295 -10.229 1.039 1.00 11.84 C ATOM 206 C ILE A 13 0.189 -10.077 1.053 1.00 10.55 C ATOM 207 O ILE A 13 0.777 -9.208 1.658 1.00 11.92 O ATOM 208 CB ILE A 13 -2.061 -9.374 0.020 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.581 -8.080 0.731 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.291 -10.208 -0.441 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.221 -7.156 -0.245 1.00 16.46 C ATOM 0 H ILE A 13 -1.504 -9.135 2.812 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.557 -11.218 0.662 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.423 -9.101 -0.821 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.298 -8.350 1.506 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.752 -7.575 1.226 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -3.866 -9.636 -1.169 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -2.950 -11.137 -0.897 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.919 -10.436 0.420 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.574 -6.265 0.275 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.494 -6.869 -1.005 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.065 -7.656 -0.720 1.00 16.46 H new ATOM 223 N THR A 14 0.885 -10.975 0.306 1.00 9.39 N ATOM 224 CA THR A 14 2.291 -10.967 0.016 1.00 9.63 C ATOM 225 C THR A 14 2.310 -10.506 -1.375 1.00 11.20 C ATOM 226 O THR A 14 1.669 -11.032 -2.270 1.00 11.63 O ATOM 227 CB THR A 14 2.899 -12.308 -0.023 1.00 10.38 C ATOM 228 OG1 THR A 14 2.727 -12.981 1.250 1.00 16.30 O ATOM 229 CG2 THR A 14 4.447 -12.328 -0.232 1.00 11.66 C ATOM 0 H THR A 14 0.417 -11.770 -0.128 1.00 9.39 H new ATOM 0 HA THR A 14 2.827 -10.385 0.765 1.00 9.63 H new ATOM 0 HB THR A 14 2.396 -12.782 -0.866 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.135 -13.871 1.207 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.799 -13.360 -0.246 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.693 -11.848 -1.179 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.931 -11.791 0.583 1.00 11.66 H new ATOM 237 N LEU A 15 2.960 -9.358 -1.490 1.00 8.29 N ATOM 238 CA LEU A 15 3.182 -8.709 -2.822 1.00 9.03 C ATOM 239 C LEU A 15 4.649 -8.789 -3.238 1.00 8.59 C ATOM 240 O LEU A 15 5.487 -9.168 -2.450 1.00 7.79 O ATOM 241 CB LEU A 15 2.824 -7.234 -3.070 1.00 11.08 C ATOM 242 CG LEU A 15 1.328 -7.004 -2.820 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.014 -5.552 -2.517 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.472 -7.603 -3.898 1.00 15.27 C ATOM 0 H LEU A 15 3.349 -8.842 -0.700 1.00 8.29 H new ATOM 0 HA LEU A 15 2.461 -9.298 -3.388 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.413 -6.594 -2.413 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.076 -6.958 -4.094 1.00 11.08 H new ATOM 0 HG LEU A 15 1.065 -7.548 -1.913 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.057 -5.439 -2.347 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.558 -5.241 -1.625 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.315 -4.931 -3.361 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.578 -7.414 -3.676 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.727 -7.153 -4.857 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.645 -8.678 -3.945 1.00 15.27 H new ATOM 256 N GLU A 16 4.933 -8.403 -4.465 1.00 11.04 N ATOM 257 CA GLU A 16 6.224 -8.241 -5.035 1.00 11.50 C ATOM 258 C GLU A 16 6.270 -6.825 -5.645 1.00 10.13 C ATOM 259 O GLU A 16 5.449 -6.490 -6.500 1.00 9.83 O ATOM 260 CB GLU A 16 6.510 -9.324 -6.100 1.00 17.22 C ATOM 261 CG GLU A 16 7.971 -9.324 -6.705 1.00 23.33 C ATOM 262 CD GLU A 16 9.067 -9.829 -5.765 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.802 -10.760 -4.964 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.256 -9.323 -5.880 1.00 28.90 O ATOM 0 H GLU A 16 4.194 -8.180 -5.132 1.00 11.04 H new ATOM 0 HA GLU A 16 6.996 -8.356 -4.275 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.320 -10.302 -5.657 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.799 -9.201 -6.917 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.974 -9.940 -7.604 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.219 -8.308 -7.013 1.00 23.33 H new ATOM 271 N VAL A 17 7.135 -5.925 -5.202 1.00 8.99 N ATOM 272 CA VAL A 17 7.320 -4.580 -5.721 1.00 8.85 C ATOM 273 C VAL A 17 8.800 -4.327 -6.156 1.00 8.04 C ATOM 274 O VAL A 17 9.695 -5.152 -6.088 1.00 8.99 O ATOM 275 CB VAL A 17 7.008 -3.523 -4.643 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.513 -3.704 -4.331 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.846 -3.733 -3.354 1.00 10.54 C ATOM 0 H VAL A 17 7.763 -6.127 -4.424 1.00 8.99 H new ATOM 0 HA VAL A 17 6.645 -4.495 -6.572 1.00 8.85 H new ATOM 0 HB VAL A 17 7.253 -2.522 -4.999 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.211 -2.985 -3.569 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.930 -3.539 -5.237 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.338 -4.716 -3.965 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.591 -2.964 -2.625 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.630 -4.716 -2.936 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.907 -3.667 -3.595 1.00 10.54 H new ATOM 287 N GLU A 18 9.113 -3.110 -6.622 1.00 7.29 N ATOM 288 CA GLU A 18 10.447 -2.501 -6.663 1.00 7.08 C ATOM 289 C GLU A 18 10.448 -1.370 -5.722 1.00 6.45 C ATOM 290 O GLU A 18 9.324 -0.821 -5.518 1.00 5.28 O ATOM 291 CB GLU A 18 10.731 -1.965 -8.107 1.00 10.28 C ATOM 292 CG GLU A 18 11.138 -3.068 -9.103 1.00 12.65 C ATOM 293 CD GLU A 18 11.514 -2.342 -10.425 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.604 -1.751 -11.053 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.706 -2.416 -10.750 1.00 18.17 O ATOM 0 H GLU A 18 8.399 -2.489 -7.002 1.00 7.29 H new ATOM 0 HA GLU A 18 11.211 -3.232 -6.396 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.840 -1.460 -8.480 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.524 -1.219 -8.060 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.981 -3.644 -8.722 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.319 -3.769 -9.263 1.00 12.65 H new ATOM 302 N PRO A 19 11.434 -0.881 -5.047 1.00 7.24 N ATOM 303 CA PRO A 19 11.354 0.254 -4.194 1.00 7.07 C ATOM 304 C PRO A 19 11.093 1.645 -4.924 1.00 6.65 C ATOM 305 O PRO A 19 10.750 2.661 -4.286 1.00 6.37 O ATOM 306 CB PRO A 19 12.720 0.165 -3.566 1.00 7.61 C ATOM 307 CG PRO A 19 13.691 -0.361 -4.679 1.00 8.16 C ATOM 308 CD PRO A 19 12.821 -1.363 -5.330 1.00 7.49 C ATOM 0 HA PRO A 19 10.504 0.237 -3.512 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.042 1.140 -3.200 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.710 -0.510 -2.710 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.004 0.427 -5.364 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.598 -0.803 -4.266 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.012 -1.421 -6.402 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.987 -2.360 -4.922 1.00 7.49 H new ATOM 316 N SER A 20 11.224 1.596 -6.325 1.00 6.80 N ATOM 317 CA SER A 20 10.886 2.773 -7.121 1.00 6.28 C ATOM 318 C SER A 20 9.468 2.762 -7.651 1.00 8.45 C ATOM 319 O SER A 20 8.993 3.743 -8.251 1.00 7.26 O ATOM 320 CB SER A 20 11.823 2.817 -8.416 1.00 8.57 C ATOM 321 OG SER A 20 11.973 1.534 -8.949 1.00 11.13 O ATOM 0 H SER A 20 11.545 0.786 -6.855 1.00 6.80 H new ATOM 0 HA SER A 20 11.015 3.625 -6.454 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.390 3.481 -9.164 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.799 3.226 -8.154 1.00 8.57 H new ATOM 0 HG SER A 20 12.547 1.574 -9.742 1.00 11.13 H new ATOM 327 N ASP A 21 8.622 1.718 -7.372 1.00 7.50 N ATOM 328 CA ASP A 21 7.179 1.843 -7.539 1.00 7.70 C ATOM 329 C ASP A 21 6.632 2.928 -6.624 1.00 7.08 C ATOM 330 O ASP A 21 6.990 3.110 -5.468 1.00 8.11 O ATOM 331 CB ASP A 21 6.487 0.457 -7.321 1.00 11.00 C ATOM 332 CG ASP A 21 6.817 -0.559 -8.401 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.399 -0.197 -9.509 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.593 -1.746 -8.187 1.00 14.36 O ATOM 0 H ASP A 21 8.932 0.806 -7.037 1.00 7.50 H new ATOM 0 HA ASP A 21 6.955 2.151 -8.560 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.788 0.057 -6.353 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.407 0.600 -7.285 1.00 11.00 H new ATOM 339 N THR A 22 5.667 3.646 -7.160 1.00 5.37 N ATOM 340 CA THR A 22 4.857 4.662 -6.574 1.00 6.01 C ATOM 341 C THR A 22 3.801 4.035 -5.678 1.00 8.01 C ATOM 342 O THR A 22 3.461 2.851 -5.740 1.00 8.11 O ATOM 343 CB THR A 22 4.357 5.798 -7.486 1.00 8.92 C ATOM 344 OG1 THR A 22 3.370 5.317 -8.447 1.00 10.22 O ATOM 345 CG2 THR A 22 5.540 6.402 -8.245 1.00 9.65 C ATOM 0 H THR A 22 5.412 3.503 -8.137 1.00 5.37 H new ATOM 0 HA THR A 22 5.535 5.245 -5.951 1.00 6.01 H new ATOM 0 HB THR A 22 3.885 6.551 -6.856 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.071 6.062 -9.010 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.186 7.206 -8.890 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.264 6.800 -7.534 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.014 5.631 -8.853 1.00 9.65 H new ATOM 353 N ILE A 23 3.203 4.800 -4.744 1.00 8.32 N ATOM 354 CA ILE A 23 2.203 4.483 -3.782 1.00 9.92 C ATOM 355 C ILE A 23 0.875 4.295 -4.614 1.00 10.01 C ATOM 356 O ILE A 23 0.176 3.355 -4.252 1.00 8.71 O ATOM 357 CB ILE A 23 1.977 5.572 -2.739 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.277 5.695 -1.897 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.694 5.201 -1.856 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.753 4.469 -1.093 1.00 12.30 C ATOM 0 H ILE A 23 3.468 5.782 -4.661 1.00 8.32 H new ATOM 0 HA ILE A 23 2.513 3.601 -3.222 1.00 9.92 H new ATOM 0 HB ILE A 23 1.772 6.540 -3.196 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.083 5.981 -2.572 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.141 6.518 -1.196 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.529 5.978 -1.109 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.182 5.126 -2.500 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.860 4.246 -1.356 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.671 4.717 -0.561 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.984 4.183 -0.375 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.941 3.638 -1.773 1.00 12.30 H new ATOM 372 N GLU A 24 0.598 5.062 -5.681 1.00 9.54 N ATOM 373 CA GLU A 24 -0.379 4.787 -6.760 1.00 11.81 C ATOM 374 C GLU A 24 -0.100 3.473 -7.525 1.00 11.14 C ATOM 375 O GLU A 24 -1.081 2.757 -7.786 1.00 10.62 O ATOM 376 CB GLU A 24 -0.296 5.969 -7.732 1.00 19.24 C ATOM 377 CG GLU A 24 -1.266 5.870 -8.956 1.00 27.76 C ATOM 378 CD GLU A 24 -1.341 7.171 -9.727 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.619 8.191 -9.096 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.944 7.203 -10.930 1.00 36.51 O ATOM 0 H GLU A 24 1.079 5.950 -5.827 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.368 4.669 -6.317 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.512 6.888 -7.187 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.727 6.050 -8.100 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.931 5.074 -9.621 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.262 5.597 -8.608 1.00 27.76 H new ATOM 387 N ASN A 25 1.136 3.163 -7.909 1.00 9.43 N ATOM 388 CA ASN A 25 1.546 1.865 -8.433 1.00 10.96 C ATOM 389 C ASN A 25 1.285 0.686 -7.478 1.00 9.68 C ATOM 390 O ASN A 25 0.629 -0.309 -7.836 1.00 9.33 O ATOM 391 CB ASN A 25 2.989 1.876 -8.963 1.00 16.78 C ATOM 392 CG ASN A 25 3.150 0.744 -9.941 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.361 -0.415 -9.540 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.121 1.016 -11.240 1.00 24.70 N ATOM 0 H ASN A 25 1.905 3.832 -7.862 1.00 9.43 H new ATOM 0 HA ASN A 25 0.890 1.689 -9.286 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.207 2.828 -9.447 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.695 1.768 -8.140 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.273 0.271 -11.920 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.947 1.970 -11.558 1.00 24.70 H new ATOM 401 N VAL A 26 1.470 0.842 -6.169 1.00 6.52 N ATOM 402 CA VAL A 26 1.237 -0.207 -5.198 1.00 5.53 C ATOM 403 C VAL A 26 -0.303 -0.457 -5.021 1.00 4.42 C ATOM 404 O VAL A 26 -0.746 -1.595 -4.986 1.00 3.40 O ATOM 405 CB VAL A 26 1.904 0.044 -3.839 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.391 -0.884 -2.707 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.423 -0.055 -4.000 1.00 8.12 C ATOM 0 H VAL A 26 1.791 1.717 -5.754 1.00 6.52 H new ATOM 0 HA VAL A 26 1.710 -1.102 -5.601 1.00 5.53 H new ATOM 0 HB VAL A 26 1.628 1.050 -3.522 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.909 -0.646 -1.778 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.319 -0.736 -2.573 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.583 -1.923 -2.973 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.903 0.122 -3.038 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.687 -1.050 -4.359 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.762 0.692 -4.718 1.00 8.12 H new ATOM 417 N LYS A 27 -1.131 0.616 -5.129 1.00 2.64 N ATOM 418 CA LYS A 27 -2.578 0.454 -5.164 1.00 4.14 C ATOM 419 C LYS A 27 -3.043 -0.363 -6.341 1.00 5.58 C ATOM 420 O LYS A 27 -3.978 -1.129 -6.212 1.00 4.11 O ATOM 421 CB LYS A 27 -3.385 1.745 -5.244 1.00 3.97 C ATOM 422 CG LYS A 27 -3.203 2.703 -4.003 1.00 7.45 C ATOM 423 CD LYS A 27 -3.887 4.075 -4.150 1.00 9.02 C ATOM 424 CE LYS A 27 -4.134 4.910 -2.904 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.736 6.094 -3.357 1.00 15.47 N ATOM 0 H LYS A 27 -0.811 1.582 -5.191 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.762 -0.037 -4.208 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.099 2.283 -6.148 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.441 1.494 -5.343 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.598 2.207 -3.116 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -2.138 2.859 -3.833 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.283 4.673 -4.833 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.850 3.913 -4.634 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -4.782 4.385 -2.202 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.201 5.120 -2.381 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -5.204 6.572 -2.561 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.010 6.721 -3.759 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.441 5.868 -4.087 1.00 15.47 H new ATOM 439 N ALA A 28 -2.429 -0.199 -7.552 1.00 6.61 N ATOM 440 CA ALA A 28 -2.796 -1.000 -8.698 1.00 7.74 C ATOM 441 C ALA A 28 -2.455 -2.521 -8.528 1.00 9.17 C ATOM 442 O ALA A 28 -3.269 -3.398 -8.825 1.00 11.45 O ATOM 443 CB ALA A 28 -2.140 -0.494 -9.988 1.00 7.68 C ATOM 0 H ALA A 28 -1.689 0.480 -7.730 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.879 -0.897 -8.770 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.444 -1.126 -10.823 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.453 0.533 -10.177 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.056 -0.529 -9.883 1.00 7.68 H new ATOM 449 N LYS A 29 -1.382 -2.823 -7.810 1.00 8.96 N ATOM 450 CA LYS A 29 -1.003 -4.131 -7.331 1.00 7.90 C ATOM 451 C LYS A 29 -1.975 -4.825 -6.340 1.00 6.92 C ATOM 452 O LYS A 29 -2.398 -5.989 -6.387 1.00 6.87 O ATOM 453 CB LYS A 29 0.402 -4.108 -6.787 1.00 10.28 C ATOM 454 CG LYS A 29 1.430 -3.667 -7.799 1.00 14.94 C ATOM 455 CD LYS A 29 2.823 -3.761 -7.148 1.00 19.69 C ATOM 456 CE LYS A 29 3.997 -4.038 -8.116 1.00 22.63 C ATOM 457 NZ LYS A 29 4.255 -2.865 -8.944 1.00 24.98 N ATOM 0 H LYS A 29 -0.712 -2.106 -7.532 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.061 -4.761 -8.218 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.440 -3.439 -5.927 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.661 -5.104 -6.428 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.383 -4.297 -8.687 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.230 -2.645 -8.122 1.00 14.94 H new ATOM 0 HD2 LYS A 29 3.022 -2.827 -6.622 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.801 -4.551 -6.397 1.00 19.69 H new ATOM 0 HE2 LYS A 29 4.892 -4.296 -7.550 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.762 -4.894 -8.749 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.150 -3.118 -9.947 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.576 -2.114 -8.704 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 5.223 -2.525 -8.772 1.00 24.98 H new ATOM 471 N ILE A 30 -2.370 -4.091 -5.282 1.00 4.57 N ATOM 472 CA ILE A 30 -3.485 -4.475 -4.370 1.00 5.58 C ATOM 473 C ILE A 30 -4.822 -4.665 -5.112 1.00 7.26 C ATOM 474 O ILE A 30 -5.535 -5.627 -4.796 1.00 9.46 O ATOM 475 CB ILE A 30 -3.758 -3.607 -3.161 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.516 -3.675 -2.256 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.007 -4.025 -2.370 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.394 -2.576 -1.187 1.00 2.00 C ATOM 0 H ILE A 30 -1.927 -3.208 -5.027 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.088 -5.412 -3.980 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.957 -2.593 -3.508 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.510 -4.643 -1.755 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.629 -3.638 -2.888 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.139 -3.358 -1.518 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.883 -3.966 -3.016 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.887 -5.048 -2.014 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.481 -2.728 -0.612 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.360 -1.600 -1.671 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.255 -2.620 -0.520 1.00 2.00 H new ATOM 490 N GLN A 31 -5.211 -3.827 -6.136 1.00 7.06 N ATOM 491 CA GLN A 31 -6.462 -3.956 -6.840 1.00 8.67 C ATOM 492 C GLN A 31 -6.594 -5.319 -7.585 1.00 10.90 C ATOM 493 O GLN A 31 -7.650 -5.897 -7.493 1.00 9.63 O ATOM 494 CB GLN A 31 -6.481 -2.783 -7.943 1.00 9.12 C ATOM 495 CG GLN A 31 -7.964 -2.559 -8.404 1.00 10.76 C ATOM 496 CD GLN A 31 -8.025 -1.539 -9.537 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.320 -0.513 -9.555 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.007 -1.677 -10.494 1.00 14.76 N ATOM 0 H GLN A 31 -4.636 -3.053 -6.468 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.281 -3.896 -6.124 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.071 -1.863 -7.525 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.856 -3.053 -8.794 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.395 -3.504 -8.735 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.564 -2.212 -7.562 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.598 -2.508 -10.502 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.142 -0.948 -11.195 1.00 14.76 H new ATOM 507 N ASP A 32 -5.543 -5.765 -8.320 1.00 10.93 N ATOM 508 CA ASP A 32 -5.455 -7.122 -8.894 1.00 14.01 C ATOM 509 C ASP A 32 -5.511 -8.205 -7.819 1.00 14.04 C ATOM 510 O ASP A 32 -6.225 -9.198 -7.991 1.00 13.39 O ATOM 511 CB ASP A 32 -4.133 -7.081 -9.631 1.00 18.01 C ATOM 512 CG ASP A 32 -3.936 -8.232 -10.541 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.933 -8.722 -11.135 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.794 -8.670 -10.816 1.00 26.29 O ATOM 0 H ASP A 32 -4.730 -5.185 -8.529 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.290 -7.377 -9.546 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.074 -6.157 -10.206 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.320 -7.057 -8.905 1.00 18.01 H new ATOM 519 N LYS A 33 -4.892 -8.070 -6.667 1.00 14.22 N ATOM 520 CA LYS A 33 -4.969 -9.088 -5.643 1.00 14.00 C ATOM 521 C LYS A 33 -6.303 -9.204 -4.927 1.00 12.37 C ATOM 522 O LYS A 33 -6.910 -10.261 -4.884 1.00 12.17 O ATOM 523 CB LYS A 33 -3.779 -8.803 -4.606 1.00 18.62 C ATOM 524 CG LYS A 33 -2.372 -9.294 -5.009 1.00 24.00 C ATOM 525 CD LYS A 33 -2.266 -10.849 -4.753 1.00 27.61 C ATOM 526 CE LYS A 33 -0.863 -11.357 -4.995 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.853 -12.797 -4.723 1.00 30.06 N ATOM 0 H LYS A 33 -4.326 -7.260 -6.415 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.869 -10.055 -6.135 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.728 -7.728 -4.435 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.040 -9.265 -3.654 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.185 -9.074 -6.060 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.612 -8.767 -4.433 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.562 -11.071 -3.728 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.962 -11.375 -5.407 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.558 -11.161 -6.023 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.153 -10.841 -4.348 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.103 -13.174 -4.882 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.132 -12.966 -3.735 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.523 -13.275 -5.358 1.00 30.06 H new ATOM 541 N GLU A 34 -6.839 -8.029 -4.465 1.00 10.11 N ATOM 542 CA GLU A 34 -7.996 -7.928 -3.605 1.00 10.07 C ATOM 543 C GLU A 34 -9.165 -7.025 -4.027 1.00 9.32 C ATOM 544 O GLU A 34 -10.140 -6.927 -3.290 1.00 11.61 O ATOM 545 CB GLU A 34 -7.637 -7.373 -2.194 1.00 14.77 C ATOM 546 CG GLU A 34 -6.666 -8.297 -1.350 1.00 18.75 C ATOM 547 CD GLU A 34 -7.336 -9.580 -0.873 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.386 -9.420 -0.155 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.985 -10.735 -1.337 1.00 25.19 O ATOM 0 H GLU A 34 -6.444 -7.120 -4.705 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.318 -8.969 -3.648 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.175 -6.393 -2.310 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.558 -7.226 -1.631 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.796 -8.551 -1.956 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.302 -7.740 -0.487 1.00 18.75 H new ATOM 556 N GLY A 35 -9.155 -6.395 -5.194 1.00 7.22 N ATOM 557 CA GLY A 35 -10.385 -5.860 -5.719 1.00 6.29 C ATOM 558 C GLY A 35 -10.818 -4.546 -5.139 1.00 6.93 C ATOM 559 O GLY A 35 -11.862 -4.017 -5.454 1.00 7.41 O ATOM 0 H GLY A 35 -8.329 -6.249 -5.775 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.279 -5.744 -6.798 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.178 -6.589 -5.553 1.00 6.29 H new ATOM 563 N ILE A 36 -10.012 -3.949 -4.284 1.00 5.86 N ATOM 564 CA ILE A 36 -10.330 -2.669 -3.624 1.00 6.07 C ATOM 565 C ILE A 36 -10.096 -1.522 -4.679 1.00 6.36 C ATOM 566 O ILE A 36 -8.987 -1.524 -5.181 1.00 6.18 O ATOM 567 CB ILE A 36 -9.508 -2.395 -2.320 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.477 -3.724 -1.481 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.965 -1.124 -1.611 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.622 -3.574 -0.175 1.00 9.49 C ATOM 0 H ILE A 36 -9.105 -4.331 -4.016 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.368 -2.710 -3.292 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.467 -2.153 -2.534 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.495 -4.010 -1.217 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.068 -4.529 -2.092 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.367 -0.974 -0.712 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.839 -0.270 -2.277 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.016 -1.218 -1.336 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.628 -4.516 0.374 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.597 -3.314 -0.439 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.046 -2.787 0.449 1.00 9.49 H new ATOM 582 N PRO A 37 -10.928 -0.647 -5.133 1.00 8.65 N ATOM 583 CA PRO A 37 -10.554 0.430 -6.018 1.00 9.18 C ATOM 584 C PRO A 37 -9.587 1.493 -5.408 1.00 9.85 C ATOM 585 O PRO A 37 -9.803 1.698 -4.232 1.00 8.51 O ATOM 586 CB PRO A 37 -11.936 1.115 -6.272 1.00 11.42 C ATOM 587 CG PRO A 37 -13.002 0.029 -6.028 1.00 9.27 C ATOM 588 CD PRO A 37 -12.362 -0.632 -4.814 1.00 8.33 C ATOM 0 HA PRO A 37 -10.015 0.046 -6.884 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.081 1.961 -5.600 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.999 1.501 -7.289 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.988 0.442 -5.816 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.116 -0.652 -6.872 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.562 -0.070 -3.902 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.747 -1.640 -4.659 1.00 8.33 H new ATOM 596 N PRO A 38 -8.541 2.007 -6.063 1.00 8.71 N ATOM 597 CA PRO A 38 -7.525 2.973 -5.586 1.00 9.08 C ATOM 598 C PRO A 38 -8.065 4.171 -4.852 1.00 9.28 C ATOM 599 O PRO A 38 -7.492 4.622 -3.888 1.00 6.50 O ATOM 600 CB PRO A 38 -6.699 3.434 -6.801 1.00 10.31 C ATOM 601 CG PRO A 38 -6.776 2.121 -7.645 1.00 10.81 C ATOM 602 CD PRO A 38 -8.157 1.529 -7.388 1.00 12.00 C ATOM 0 HA PRO A 38 -6.922 2.447 -4.846 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -7.139 4.291 -7.311 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.677 3.709 -6.538 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.634 2.331 -8.705 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.992 1.423 -7.351 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.871 1.853 -8.145 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.130 0.440 -7.421 1.00 12.00 H new ATOM 610 N ASP A 39 -9.215 4.730 -5.240 1.00 11.20 N ATOM 611 CA ASP A 39 -9.851 5.858 -4.598 1.00 14.96 C ATOM 612 C ASP A 39 -10.342 5.430 -3.205 1.00 13.99 C ATOM 613 O ASP A 39 -10.343 6.207 -2.255 1.00 13.75 O ATOM 614 CB ASP A 39 -11.007 6.388 -5.497 1.00 24.16 C ATOM 615 CG ASP A 39 -11.246 7.861 -5.154 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.562 8.732 -5.784 1.00 35.55 O ATOM 617 OD2 ASP A 39 -12.028 8.225 -4.173 1.00 34.22 O ATOM 0 H ASP A 39 -9.741 4.387 -6.044 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.143 6.676 -4.466 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.749 6.281 -6.550 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.914 5.807 -5.331 1.00 24.16 H new ATOM 622 N GLN A 40 -10.676 4.141 -3.004 1.00 11.60 N ATOM 623 CA GLN A 40 -11.131 3.628 -1.729 1.00 10.76 C ATOM 624 C GLN A 40 -9.975 3.043 -0.961 1.00 8.01 C ATOM 625 O GLN A 40 -10.146 2.377 0.096 1.00 8.96 O ATOM 626 CB GLN A 40 -12.264 2.523 -1.853 1.00 11.14 C ATOM 627 CG GLN A 40 -13.592 2.944 -2.415 1.00 14.85 C ATOM 628 CD GLN A 40 -14.638 1.831 -2.359 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.882 1.175 -1.358 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.385 1.706 -3.499 1.00 18.16 N ATOM 0 H GLN A 40 -10.632 3.433 -3.737 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.561 4.481 -1.204 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.878 1.715 -2.475 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.437 2.107 -0.860 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.958 3.809 -1.861 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.460 3.261 -3.450 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.159 2.266 -4.321 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.168 1.052 -3.527 1.00 18.16 H new ATOM 639 N GLN A 41 -8.700 3.204 -1.410 1.00 6.52 N ATOM 640 CA GLN A 41 -7.535 2.607 -0.856 1.00 3.87 C ATOM 641 C GLN A 41 -6.839 3.724 -0.054 1.00 4.79 C ATOM 642 O GLN A 41 -6.498 4.752 -0.558 1.00 6.34 O ATOM 643 CB GLN A 41 -6.501 1.986 -1.795 1.00 4.20 C ATOM 644 CG GLN A 41 -6.952 0.572 -2.327 1.00 3.20 C ATOM 645 CD GLN A 41 -5.946 -0.138 -3.222 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.732 -0.117 -2.977 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.341 -0.847 -4.332 1.00 7.13 N ATOM 0 H GLN A 41 -8.487 3.794 -2.214 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.895 1.746 -0.292 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.333 2.654 -2.640 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.550 1.889 -1.272 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.167 -0.068 -1.471 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.884 0.690 -2.879 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.329 -0.897 -4.580 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.646 -1.323 -4.907 1.00 7.13 H new ATOM 656 N ARG A 42 -6.709 3.545 1.286 1.00 5.73 N ATOM 657 CA ARG A 42 -5.830 4.270 2.217 1.00 6.97 C ATOM 658 C ARG A 42 -4.689 3.393 2.569 1.00 7.15 C ATOM 659 O ARG A 42 -4.853 2.300 3.116 1.00 7.33 O ATOM 660 CB ARG A 42 -6.564 5.009 3.371 1.00 13.23 C ATOM 661 CG ARG A 42 -5.585 5.695 4.376 1.00 21.27 C ATOM 662 CD ARG A 42 -6.253 6.189 5.668 1.00 26.14 C ATOM 663 NE ARG A 42 -7.159 7.287 5.335 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.365 7.576 5.932 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.715 7.185 7.140 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.174 8.368 5.249 1.00 36.39 N ATOM 0 H ARG A 42 -7.260 2.837 1.771 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.402 5.141 1.721 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.229 5.762 2.948 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -7.190 4.298 3.910 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.795 4.990 4.635 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -5.107 6.541 3.881 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.802 5.377 6.144 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.498 6.524 6.380 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.866 7.906 4.579 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.072 6.627 7.702 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.629 7.440 7.514 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.888 8.725 4.337 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.084 8.622 5.634 1.00 36.39 H new ATOM 680 N LEU A 43 -3.465 3.988 2.366 1.00 4.65 N ATOM 681 CA LEU A 43 -2.224 3.221 2.535 1.00 3.51 C ATOM 682 C LEU A 43 -1.410 3.823 3.702 1.00 5.56 C ATOM 683 O LEU A 43 -1.424 5.023 3.993 1.00 4.19 O ATOM 684 CB LEU A 43 -1.333 3.072 1.245 1.00 3.74 C ATOM 685 CG LEU A 43 -2.155 2.335 0.194 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.247 2.057 -1.042 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.630 0.956 0.661 1.00 6.41 C ATOM 0 H LEU A 43 -3.334 4.963 2.095 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.533 2.200 2.758 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.030 4.051 0.875 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.421 2.520 1.472 1.00 3.74 H new ATOM 0 HG LEU A 43 -3.017 2.967 -0.020 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.821 1.530 -1.804 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.887 3.002 -1.449 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.398 1.445 -0.739 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.209 0.483 -0.132 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.766 0.335 0.899 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.253 1.067 1.549 1.00 6.41 H new ATOM 699 N ILE A 44 -0.726 2.977 4.457 1.00 4.58 N ATOM 700 CA ILE A 44 -0.153 3.156 5.769 1.00 5.55 C ATOM 701 C ILE A 44 1.113 2.297 5.809 1.00 5.46 C ATOM 702 O ILE A 44 1.155 1.120 5.470 1.00 6.04 O ATOM 703 CB ILE A 44 -1.067 2.666 6.984 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.483 3.237 6.917 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.330 2.984 8.334 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.578 4.759 6.971 1.00 13.90 C ATOM 0 H ILE A 44 -0.541 2.034 4.115 1.00 4.58 H new ATOM 0 HA ILE A 44 0.000 4.227 5.901 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.207 1.587 6.917 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.952 2.893 5.995 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.063 2.824 7.743 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.945 2.654 9.171 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.626 2.462 8.358 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.159 4.058 8.411 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.624 5.060 6.917 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.145 5.118 7.905 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.033 5.188 6.130 1.00 13.90 H new ATOM 718 N PHE A 45 2.218 2.850 6.334 1.00 6.75 N ATOM 719 CA PHE A 45 3.305 2.079 6.837 1.00 4.70 C ATOM 720 C PHE A 45 3.761 2.583 8.233 1.00 6.34 C ATOM 721 O PHE A 45 3.935 3.756 8.427 1.00 5.45 O ATOM 722 CB PHE A 45 4.595 2.293 5.924 1.00 5.51 C ATOM 723 CG PHE A 45 5.835 1.435 6.195 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.754 0.093 6.536 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.060 2.048 6.149 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.883 -0.671 6.775 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.255 1.305 6.458 1.00 6.64 C ATOM 728 CZ PHE A 45 8.139 -0.035 6.795 1.00 6.84 C ATOM 0 H PHE A 45 2.358 3.857 6.410 1.00 6.75 H new ATOM 0 HA PHE A 45 2.955 1.047 6.864 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.298 2.129 4.888 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.891 3.339 6.009 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.781 -0.369 6.617 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.130 3.092 5.880 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.802 -1.735 6.943 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.223 1.783 6.428 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.019 -0.595 7.075 1.00 6.84 H new ATOM 738 N ALA A 46 3.862 1.718 9.240 1.00 6.53 N ATOM 739 CA ALA A 46 4.279 1.947 10.625 1.00 7.15 C ATOM 740 C ALA A 46 3.503 3.039 11.303 1.00 9.00 C ATOM 741 O ALA A 46 4.167 3.896 11.875 1.00 11.15 O ATOM 742 CB ALA A 46 5.745 1.991 10.855 1.00 8.99 C ATOM 0 H ALA A 46 3.630 0.736 9.092 1.00 6.53 H new ATOM 0 HA ALA A 46 3.995 1.031 11.143 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.942 2.165 11.913 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.189 1.042 10.555 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.182 2.798 10.267 1.00 8.99 H new ATOM 748 N GLY A 47 2.174 3.032 11.125 1.00 9.35 N ATOM 749 CA GLY A 47 1.358 4.044 11.720 1.00 11.68 C ATOM 750 C GLY A 47 1.256 5.332 10.810 1.00 11.14 C ATOM 751 O GLY A 47 0.310 6.093 10.974 1.00 13.93 O ATOM 0 H GLY A 47 1.667 2.337 10.577 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.359 3.646 11.898 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.770 4.318 12.691 1.00 11.68 H new ATOM 755 N LYS A 48 2.264 5.547 9.956 1.00 10.47 N ATOM 756 CA LYS A 48 2.260 6.685 9.114 1.00 8.82 C ATOM 757 C LYS A 48 1.620 6.484 7.750 1.00 7.68 C ATOM 758 O LYS A 48 1.838 5.504 7.008 1.00 6.47 O ATOM 759 CB LYS A 48 3.716 7.109 8.928 1.00 9.74 C ATOM 760 CG LYS A 48 3.886 8.459 8.279 1.00 14.14 C ATOM 761 CD LYS A 48 5.304 8.936 8.390 1.00 16.32 C ATOM 762 CE LYS A 48 5.519 10.309 7.675 1.00 20.04 C ATOM 763 NZ LYS A 48 6.862 10.737 7.607 1.00 23.92 N ATOM 0 H LYS A 48 3.074 4.936 9.851 1.00 10.47 H new ATOM 0 HA LYS A 48 1.645 7.442 9.602 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.207 7.121 9.901 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.227 6.360 8.323 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.600 8.400 7.229 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.218 9.180 8.751 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.574 9.029 9.442 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.972 8.192 7.955 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.122 10.241 6.662 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.936 11.069 8.195 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.910 11.654 7.118 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.243 10.838 8.569 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.424 10.036 7.083 1.00 23.92 H new ATOM 777 N GLN A 49 0.697 7.399 7.340 1.00 8.89 N ATOM 778 CA GLN A 49 -0.048 7.419 6.058 1.00 7.18 C ATOM 779 C GLN A 49 0.907 7.696 4.900 1.00 8.23 C ATOM 780 O GLN A 49 1.946 8.289 5.062 1.00 9.70 O ATOM 781 CB GLN A 49 -1.170 8.461 6.052 1.00 11.67 C ATOM 782 CG GLN A 49 -2.115 8.390 4.828 1.00 15.82 C ATOM 783 CD GLN A 49 -3.329 9.268 5.079 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.414 8.886 5.437 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.071 10.619 4.906 1.00 20.67 N ATOM 0 H GLN A 49 0.441 8.187 7.935 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.506 6.437 5.940 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.763 8.341 6.959 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.724 9.455 6.092 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.592 8.721 3.931 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.427 7.360 4.654 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.147 10.927 4.602 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.805 11.305 5.082 1.00 20.67 H new ATOM 794 N LEU A 50 0.560 7.170 3.691 1.00 6.51 N ATOM 795 CA LEU A 50 1.309 7.289 2.580 1.00 7.41 C ATOM 796 C LEU A 50 0.523 7.999 1.464 1.00 8.27 C ATOM 797 O LEU A 50 -0.698 7.791 1.288 1.00 8.34 O ATOM 798 CB LEU A 50 1.855 5.909 2.031 1.00 7.13 C ATOM 799 CG LEU A 50 2.409 4.939 3.074 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.674 3.520 2.564 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.673 5.503 3.758 1.00 9.11 C ATOM 0 H LEU A 50 -0.301 6.644 3.544 1.00 6.51 H new ATOM 0 HA LEU A 50 2.173 7.885 2.874 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.048 5.410 1.494 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.641 6.116 1.304 1.00 7.13 H new ATOM 0 HG LEU A 50 1.606 4.846 3.805 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.065 2.908 3.377 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.744 3.085 2.198 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.402 3.555 1.754 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.039 4.787 4.493 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.444 5.680 3.008 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.429 6.441 4.256 1.00 9.11 H new ATOM 813 N GLU A 51 1.150 8.958 0.745 1.00 9.43 N ATOM 814 CA GLU A 51 0.566 9.722 -0.385 1.00 11.90 C ATOM 815 C GLU A 51 1.111 9.188 -1.673 1.00 11.49 C ATOM 816 O GLU A 51 2.277 8.918 -1.917 1.00 9.88 O ATOM 817 CB GLU A 51 0.864 11.227 -0.243 1.00 16.56 C ATOM 818 CG GLU A 51 0.320 11.951 1.007 1.00 26.06 C ATOM 819 CD GLU A 51 -1.188 12.094 1.088 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.808 12.553 0.096 1.00 33.44 O ATOM 821 OE2 GLU A 51 -1.769 11.725 2.170 1.00 32.13 O ATOM 0 H GLU A 51 2.112 9.232 0.942 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.517 9.602 -0.377 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.946 11.358 -0.262 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.466 11.732 -1.123 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.662 11.414 1.892 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.762 12.946 1.047 1.00 26.06 H new ATOM 828 N ASP A 52 0.184 9.205 -2.624 1.00 12.71 N ATOM 829 CA ASP A 52 0.253 8.622 -3.979 1.00 16.56 C ATOM 830 C ASP A 52 1.541 8.845 -4.836 1.00 15.83 C ATOM 831 O ASP A 52 2.095 7.815 -5.292 1.00 17.21 O ATOM 832 CB ASP A 52 -0.999 9.129 -4.802 1.00 21.05 C ATOM 833 CG ASP A 52 -2.202 8.794 -4.002 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.354 9.412 -2.879 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.049 7.980 -4.486 1.00 28.37 O ATOM 0 H ASP A 52 -0.714 9.662 -2.464 1.00 12.71 H new ATOM 0 HA ASP A 52 0.271 7.549 -3.790 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.938 10.203 -4.976 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.039 8.649 -5.780 1.00 21.05 H new ATOM 840 N GLY A 53 1.888 10.085 -5.066 1.00 15.00 N ATOM 841 CA GLY A 53 2.809 10.551 -6.032 1.00 11.77 C ATOM 842 C GLY A 53 4.247 10.631 -5.664 1.00 11.10 C ATOM 843 O GLY A 53 4.909 11.534 -6.146 1.00 11.25 O ATOM 0 H GLY A 53 1.488 10.852 -4.525 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.727 9.905 -6.906 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.490 11.547 -6.340 1.00 11.77 H new ATOM 847 N ARG A 54 4.721 9.658 -4.911 1.00 8.53 N ATOM 848 CA ARG A 54 6.098 9.503 -4.574 1.00 9.05 C ATOM 849 C ARG A 54 6.294 7.990 -4.395 1.00 8.96 C ATOM 850 O ARG A 54 5.314 7.229 -4.377 1.00 11.60 O ATOM 851 CB ARG A 54 6.487 10.268 -3.294 1.00 7.97 C ATOM 852 CG ARG A 54 5.946 9.761 -1.985 1.00 9.62 C ATOM 853 CD ARG A 54 6.548 10.620 -0.847 1.00 12.20 C ATOM 854 NE ARG A 54 5.800 11.931 -1.021 1.00 18.23 N ATOM 855 CZ ARG A 54 5.759 12.873 -0.087 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.400 12.749 1.088 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.967 13.911 -0.283 1.00 23.38 N ATOM 0 H ARG A 54 4.125 8.934 -4.509 1.00 8.53 H new ATOM 0 HA ARG A 54 6.739 9.919 -5.352 1.00 9.05 H new ATOM 0 HB2 ARG A 54 7.575 10.277 -3.226 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.166 11.303 -3.411 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.858 9.824 -1.974 1.00 9.62 H new ATOM 0 HG3 ARG A 54 6.206 8.711 -1.847 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.376 10.178 0.134 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.625 10.746 -0.955 1.00 12.20 H new ATOM 0 HE ARG A 54 5.306 12.095 -1.898 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.942 11.908 1.287 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.344 13.496 1.781 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.408 13.973 -1.134 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.914 14.651 0.417 1.00 23.38 H new ATOM 871 N THR A 55 7.508 7.474 -4.320 1.00 9.05 N ATOM 872 CA THR A 55 7.877 6.060 -4.396 1.00 9.03 C ATOM 873 C THR A 55 7.897 5.457 -2.986 1.00 8.15 C ATOM 874 O THR A 55 7.908 6.181 -1.974 1.00 5.91 O ATOM 875 CB THR A 55 9.161 5.724 -5.160 1.00 11.15 C ATOM 876 OG1 THR A 55 10.346 6.327 -4.495 1.00 11.95 O ATOM 877 CG2 THR A 55 9.054 6.351 -6.576 1.00 11.71 C ATOM 0 H THR A 55 8.326 8.071 -4.195 1.00 9.05 H new ATOM 0 HA THR A 55 7.100 5.602 -5.008 1.00 9.03 H new ATOM 0 HB THR A 55 9.277 4.641 -5.196 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.254 7.303 -4.484 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.958 6.126 -7.143 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.189 5.936 -7.093 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.940 7.431 -6.488 1.00 11.71 H new ATOM 885 N LEU A 56 7.932 4.123 -2.924 1.00 6.91 N ATOM 886 CA LEU A 56 8.187 3.325 -1.758 1.00 8.29 C ATOM 887 C LEU A 56 9.481 3.688 -1.090 1.00 8.05 C ATOM 888 O LEU A 56 9.427 3.919 0.079 1.00 10.17 O ATOM 889 CB LEU A 56 8.211 1.777 -2.147 1.00 6.60 C ATOM 890 CG LEU A 56 6.864 1.236 -2.518 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.131 -0.103 -3.298 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.089 0.966 -1.216 1.00 8.64 C ATOM 0 H LEU A 56 7.770 3.549 -3.752 1.00 6.91 H new ATOM 0 HA LEU A 56 7.380 3.524 -1.053 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.896 1.630 -2.982 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.605 1.205 -1.307 1.00 6.60 H new ATOM 0 HG LEU A 56 6.282 1.922 -3.133 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.181 -0.546 -3.596 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.728 0.106 -4.186 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.669 -0.798 -2.654 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.102 0.570 -1.455 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.634 0.240 -0.612 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.982 1.896 -0.657 1.00 8.64 H new ATOM 904 N SER A 57 10.584 3.918 -1.810 1.00 8.92 N ATOM 905 CA SER A 57 11.856 4.333 -1.259 1.00 9.00 C ATOM 906 C SER A 57 11.836 5.617 -0.451 1.00 9.44 C ATOM 907 O SER A 57 12.538 5.708 0.570 1.00 10.91 O ATOM 908 CB SER A 57 12.915 4.514 -2.341 1.00 10.32 C ATOM 909 OG SER A 57 14.238 4.654 -1.808 1.00 13.59 O ATOM 0 H SER A 57 10.605 3.814 -2.824 1.00 8.92 H new ATOM 0 HA SER A 57 12.095 3.512 -0.583 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.889 3.658 -3.015 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.673 5.395 -2.936 1.00 10.32 H new ATOM 0 HG SER A 57 14.877 4.765 -2.543 1.00 13.59 H new ATOM 915 N ASP A 58 11.031 6.604 -0.875 1.00 9.11 N ATOM 916 CA ASP A 58 10.830 7.905 -0.163 1.00 7.91 C ATOM 917 C ASP A 58 10.105 7.788 1.155 1.00 9.12 C ATOM 918 O ASP A 58 10.134 8.637 2.018 1.00 8.61 O ATOM 919 CB ASP A 58 10.053 8.862 -1.171 1.00 8.41 C ATOM 920 CG ASP A 58 10.635 8.982 -2.605 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.859 9.233 -2.660 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.946 8.821 -3.651 1.00 11.70 O ATOM 0 H ASP A 58 10.487 6.533 -1.735 1.00 9.11 H new ATOM 0 HA ASP A 58 11.804 8.309 0.112 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.024 8.511 -1.249 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.017 9.860 -0.734 1.00 8.41 H new ATOM 927 N TYR A 59 9.347 6.700 1.354 1.00 7.97 N ATOM 928 CA TYR A 59 8.782 6.386 2.632 1.00 8.45 C ATOM 929 C TYR A 59 9.558 5.254 3.346 1.00 10.98 C ATOM 930 O TYR A 59 9.071 4.669 4.316 1.00 12.95 O ATOM 931 CB TYR A 59 7.284 5.883 2.482 1.00 7.94 C ATOM 932 CG TYR A 59 6.458 7.127 2.248 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.312 8.126 3.245 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.627 7.232 1.148 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.449 9.260 3.044 1.00 5.39 C ATOM 936 CE2 TYR A 59 4.709 8.341 0.983 1.00 6.52 C ATOM 937 CZ TYR A 59 4.637 9.314 1.947 1.00 6.76 C ATOM 938 OH TYR A 59 3.758 10.369 1.636 1.00 7.63 O ATOM 0 H TYR A 59 9.121 6.027 0.622 1.00 7.97 H new ATOM 0 HA TYR A 59 8.835 7.306 3.215 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.186 5.186 1.650 1.00 7.94 H new ATOM 0 HB3 TYR A 59 6.955 5.357 3.379 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.859 8.034 4.172 1.00 4.59 H new ATOM 0 HD2 TYR A 59 5.663 6.465 0.389 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.443 10.068 3.760 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.084 8.401 0.104 1.00 6.52 H new ATOM 0 HH TYR A 59 3.899 10.649 0.708 1.00 7.63 H new ATOM 948 N ASN A 60 10.764 4.938 2.884 1.00 12.38 N ATOM 949 CA ASN A 60 11.667 4.062 3.607 1.00 13.94 C ATOM 950 C ASN A 60 11.192 2.638 3.768 1.00 14.16 C ATOM 951 O ASN A 60 11.453 2.017 4.790 1.00 14.26 O ATOM 952 CB ASN A 60 12.164 4.642 4.958 1.00 19.23 C ATOM 953 CG ASN A 60 12.837 5.993 4.911 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.234 7.025 5.182 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.189 6.023 4.823 1.00 24.09 N ATOM 0 H ASN A 60 11.138 5.283 2.000 1.00 12.38 H new ATOM 0 HA ASN A 60 12.527 4.014 2.939 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.311 4.710 5.633 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.862 3.930 5.398 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.691 6.897 4.982 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.704 5.172 4.598 1.00 24.09 H new ATOM 962 N ILE A 61 10.588 2.066 2.718 1.00 11.08 N ATOM 963 CA ILE A 61 10.153 0.682 2.752 1.00 11.78 C ATOM 964 C ILE A 61 11.150 -0.247 2.070 1.00 13.74 C ATOM 965 O ILE A 61 11.646 0.044 0.994 1.00 14.60 O ATOM 966 CB ILE A 61 8.806 0.678 2.081 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.810 1.401 3.032 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.260 -0.691 1.852 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.463 1.593 2.411 1.00 11.42 C ATOM 0 H ILE A 61 10.394 2.548 1.840 1.00 11.08 H new ATOM 0 HA ILE A 61 10.087 0.302 3.772 1.00 11.78 H new ATOM 0 HB ILE A 61 8.925 1.161 1.111 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.704 0.823 3.950 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.219 2.372 3.312 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.287 -0.618 1.365 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.943 -1.253 1.216 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.150 -1.203 2.808 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.806 2.102 3.117 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.561 2.195 1.508 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.038 0.622 2.156 1.00 11.42 H new ATOM 981 N GLN A 62 11.507 -1.391 2.622 1.00 13.97 N ATOM 982 CA GLN A 62 12.503 -2.348 2.157 1.00 15.52 C ATOM 983 C GLN A 62 11.890 -3.727 2.079 1.00 13.94 C ATOM 984 O GLN A 62 10.716 -3.904 2.436 1.00 12.15 O ATOM 985 CB GLN A 62 13.781 -2.276 3.013 1.00 19.53 C ATOM 986 CG GLN A 62 13.598 -2.645 4.510 1.00 26.38 C ATOM 987 CD GLN A 62 14.991 -2.684 5.120 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.473 -1.757 5.754 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.703 -3.877 4.998 1.00 32.71 N ATOM 0 H GLN A 62 11.069 -1.706 3.487 1.00 13.97 H new ATOM 0 HA GLN A 62 12.821 -2.091 1.147 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.527 -2.943 2.580 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.183 -1.265 2.952 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.973 -1.910 5.017 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.102 -3.610 4.614 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.308 -4.655 4.471 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.619 -3.971 5.436 1.00 32.71 H new ATOM 998 N LYS A 63 12.581 -4.713 1.528 1.00 11.73 N ATOM 999 CA LYS A 63 12.131 -6.078 1.411 1.00 11.97 C ATOM 1000 C LYS A 63 11.572 -6.740 2.714 1.00 10.41 C ATOM 1001 O LYS A 63 12.084 -6.403 3.781 1.00 9.59 O ATOM 1002 CB LYS A 63 13.423 -6.812 0.902 1.00 13.73 C ATOM 1003 CG LYS A 63 14.564 -6.950 1.951 1.00 16.98 C ATOM 1004 CD LYS A 63 15.820 -7.714 1.327 1.00 20.19 C ATOM 1005 CE LYS A 63 17.070 -7.629 2.266 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.144 -8.510 1.761 1.00 25.97 N ATOM 0 H LYS A 63 13.511 -4.570 1.135 1.00 11.73 H new ATOM 0 HA LYS A 63 11.264 -6.141 0.753 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.144 -7.808 0.559 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.810 -6.274 0.037 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.868 -5.962 2.296 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.199 -7.493 2.823 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.563 -8.759 1.156 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.063 -7.283 0.356 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.427 -6.600 2.318 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.794 -7.922 3.279 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.969 -8.447 2.391 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.803 -9.492 1.734 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.416 -8.211 0.803 1.00 25.97 H new ATOM 1020 N GLU A 64 10.541 -7.582 2.650 1.00 10.04 N ATOM 1021 CA GLU A 64 9.957 -8.215 3.835 1.00 10.94 C ATOM 1022 C GLU A 64 9.415 -7.281 4.915 1.00 9.74 C ATOM 1023 O GLU A 64 9.280 -7.621 6.090 1.00 9.42 O ATOM 1024 CB GLU A 64 10.686 -9.497 4.445 1.00 18.31 C ATOM 1025 CG GLU A 64 11.189 -10.469 3.380 1.00 24.16 C ATOM 1026 CD GLU A 64 11.932 -11.587 3.879 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.797 -11.955 5.092 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.613 -12.171 3.062 1.00 31.72 O ATOM 0 H GLU A 64 10.086 -7.845 1.776 1.00 10.04 H new ATOM 0 HA GLU A 64 9.080 -8.636 3.344 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.528 -9.171 5.056 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.995 -10.019 5.106 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.333 -10.843 2.819 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.816 -9.921 2.677 1.00 24.16 H new ATOM 1035 N SER A 65 9.030 -6.007 4.552 1.00 6.85 N ATOM 1036 CA SER A 65 8.383 -5.079 5.521 1.00 6.90 C ATOM 1037 C SER A 65 6.915 -5.448 5.633 1.00 4.72 C ATOM 1038 O SER A 65 6.409 -6.149 4.825 1.00 3.91 O ATOM 1039 CB SER A 65 8.419 -3.618 4.951 1.00 7.28 C ATOM 1040 OG SER A 65 9.762 -3.171 4.893 1.00 10.56 O ATOM 0 H SER A 65 9.157 -5.618 3.618 1.00 6.85 H new ATOM 0 HA SER A 65 8.902 -5.145 6.477 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.972 -3.592 3.957 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.830 -2.954 5.583 1.00 7.28 H new ATOM 0 HG SER A 65 10.194 -3.535 4.092 1.00 10.56 H new ATOM 1046 N THR A 66 6.196 -4.985 6.689 1.00 4.48 N ATOM 1047 CA THR A 66 4.758 -5.229 6.830 1.00 3.80 C ATOM 1048 C THR A 66 4.087 -3.880 6.711 1.00 4.60 C ATOM 1049 O THR A 66 4.324 -2.974 7.494 1.00 5.33 O ATOM 1050 CB THR A 66 4.373 -5.844 8.160 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.841 -7.203 8.220 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.922 -6.023 8.301 1.00 3.40 C ATOM 0 H THR A 66 6.601 -4.441 7.451 1.00 4.48 H new ATOM 0 HA THR A 66 4.449 -5.941 6.064 1.00 3.80 H new ATOM 0 HB THR A 66 4.788 -5.173 8.912 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.592 -7.597 9.082 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.703 -6.467 9.272 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.427 -5.055 8.225 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.558 -6.680 7.511 1.00 3.40 H new ATOM 1060 N LEU A 67 3.341 -3.611 5.588 1.00 4.17 N ATOM 1061 CA LEU A 67 2.597 -2.376 5.367 1.00 3.85 C ATOM 1062 C LEU A 67 1.220 -2.552 5.990 1.00 3.80 C ATOM 1063 O LEU A 67 0.705 -3.693 6.026 1.00 5.54 O ATOM 1064 CB LEU A 67 2.550 -2.006 3.879 1.00 7.18 C ATOM 1065 CG LEU A 67 3.794 -1.530 3.186 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.921 -2.552 3.085 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.372 -0.981 1.826 1.00 11.66 C ATOM 0 H LEU A 67 3.256 -4.272 4.816 1.00 4.17 H new ATOM 0 HA LEU A 67 3.095 -1.533 5.845 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.192 -2.882 3.338 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.795 -1.228 3.762 1.00 7.18 H new ATOM 0 HG LEU A 67 4.247 -0.752 3.800 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.771 -2.107 2.568 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.225 -2.858 4.086 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.574 -3.423 2.529 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.251 -0.624 1.289 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.890 -1.770 1.249 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.673 -0.157 1.967 1.00 11.66 H new ATOM 1079 N HIS A 68 0.459 -1.546 6.351 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.943 -1.779 6.626 1.00 4.17 C ATOM 1081 C HIS A 68 -1.860 -0.980 5.644 1.00 5.32 C ATOM 1082 O HIS A 68 -1.406 -0.078 4.968 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.303 -1.079 7.977 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.279 -2.132 9.008 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -2.304 -3.090 9.116 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.389 -2.483 9.974 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.895 -3.977 10.099 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.750 -3.601 10.615 1.00 16.30 N ATOM 0 H HIS A 68 0.773 -0.582 6.460 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.089 -2.858 6.582 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.587 -0.291 8.209 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.286 -0.611 7.922 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.507 -1.923 10.198 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -2.444 -4.857 10.399 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.235 -4.069 11.360 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.149 -1.401 5.486 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.030 -0.826 4.495 1.00 3.97 C ATOM 1098 C LEU A 69 -5.508 -0.679 4.963 1.00 5.07 C ATOM 1099 O LEU A 69 -6.019 -1.449 5.736 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.015 -1.841 3.334 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.270 -2.121 2.477 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.645 -1.012 1.501 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -4.891 -3.353 1.695 1.00 9.96 C ATOM 0 H LEU A 69 -3.576 -2.139 6.046 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.685 0.179 4.251 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.230 -1.523 2.648 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -3.702 -2.796 3.755 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.143 -2.219 3.122 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.537 -1.302 0.946 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.843 -0.093 2.053 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.823 -0.847 0.805 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -5.719 -3.642 1.047 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.011 -3.142 1.087 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -4.668 -4.167 2.384 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.116 0.476 4.631 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.386 0.938 5.190 1.00 6.26 C ATOM 1117 C VAL A 70 -8.391 1.172 4.096 1.00 9.22 C ATOM 1118 O VAL A 70 -8.087 1.822 3.104 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.147 2.230 6.055 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.457 2.761 6.598 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.358 1.771 7.375 1.00 8.54 C ATOM 0 H VAL A 70 -5.722 1.124 3.949 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.796 0.167 5.843 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.634 2.969 5.439 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.269 3.655 7.193 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.120 3.010 5.769 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.927 2.001 7.223 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.170 2.639 8.007 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.958 1.046 7.924 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.409 1.316 7.092 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.628 0.683 4.296 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.688 1.047 3.502 1.00 16.06 C ATOM 1133 C LEU A 71 -11.237 2.452 3.755 1.00 18.09 C ATOM 1134 O LEU A 71 -11.485 2.868 4.899 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.819 0.059 3.679 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.583 -1.363 3.242 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.628 -2.406 3.680 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.367 -1.502 1.739 1.00 19.57 C ATOM 0 H LEU A 71 -9.865 0.021 5.035 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.292 1.047 2.486 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.089 0.045 4.735 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.683 0.438 3.134 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.667 -1.595 3.785 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.343 -3.388 3.302 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.678 -2.437 4.768 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.604 -2.133 3.280 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -11.203 -2.550 1.490 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.247 -1.137 1.210 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.496 -0.918 1.441 1.00 19.57 H new