USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 461 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 Single : A 8 TYR OH : rot -16:sc= 0.115 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0369 USER MOD Single : A 11 TYR OH : rot -14:sc= 1.28 USER MOD Single : A 12 GLN : amide:sc= 1.03 K(o=1,f=-0.91) USER MOD Single : A 13 THR OG1 : rot 82:sc= 1.09 USER MOD Single : A 18 LYS NZ :NH3+ -116:sc= -0.0843 (180deg=-1.97!) USER MOD Single : A 21 HIS : no HE2:sc= 0.336 K(o=0.34,f=-3.3!) USER MOD Single : A 23 ASN : amide:sc= 1.32 K(o=1.3,f=-1.7!) USER MOD Single : A 25 TYR OH : rot 30:sc= 1.5 USER MOD Single : A 27 THR OG1 : rot 110:sc= 0.428 USER MOD Single : A 36 HIS : no HD1:sc= -0.532 X(o=-0.53,f=-0.036) USER MOD Single : A 39 SER OG : rot -19:sc= 1.16 USER MOD Single : A 41 THR OG1 : rot -44:sc= 0.283 USER MOD Single : A 44 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.052) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.469 X(o=-0.47,f=-0.68) USER MOD Single : A 54 MET CE :methyl -175:sc= 0 (180deg=-0.0418) USER MOD Single : A 55 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00362) USER MOD ----------------------------------------------------------------- ATOM 32 N TYR A 8 -0.666 5.967 9.130 1.00 0.88 N ATOM 33 CA TYR A 8 -1.750 5.418 8.329 1.00 0.68 C ATOM 34 C TYR A 8 -3.029 5.561 9.149 1.00 0.67 C ATOM 35 O TYR A 8 -2.980 5.414 10.370 1.00 0.96 O ATOM 36 CB TYR A 8 -1.487 3.936 8.028 1.00 0.72 C ATOM 37 CG TYR A 8 -0.056 3.629 7.634 1.00 0.85 C ATOM 38 CD1 TYR A 8 0.362 3.819 6.305 1.00 1.39 C ATOM 39 CD2 TYR A 8 0.888 3.283 8.620 1.00 1.19 C ATOM 40 CE1 TYR A 8 1.723 3.718 5.975 1.00 1.57 C ATOM 41 CE2 TYR A 8 2.250 3.183 8.290 1.00 1.33 C ATOM 42 CZ TYR A 8 2.669 3.416 6.969 1.00 1.26 C ATOM 43 OH TYR A 8 3.988 3.323 6.643 1.00 1.56 O ATOM 0 HA TYR A 8 -1.833 5.945 7.379 1.00 0.68 H new ATOM 0 HB2 TYR A 8 -1.745 3.346 8.908 1.00 0.72 H new ATOM 0 HB3 TYR A 8 -2.150 3.616 7.224 1.00 0.72 H new ATOM 0 HD1 TYR A 8 -0.364 4.043 5.538 1.00 1.39 H new ATOM 0 HD2 TYR A 8 0.564 3.094 9.633 1.00 1.19 H new ATOM 0 HE1 TYR A 8 2.043 3.873 4.955 1.00 1.57 H new ATOM 0 HE2 TYR A 8 2.974 2.928 9.050 1.00 1.33 H new ATOM 0 HH TYR A 8 4.079 3.237 5.671 1.00 1.56 H new ATOM 53 N THR A 9 -4.161 5.818 8.494 1.00 0.56 N ATOM 54 CA THR A 9 -5.468 5.716 9.136 1.00 0.63 C ATOM 55 C THR A 9 -6.096 4.356 8.818 1.00 0.45 C ATOM 56 O THR A 9 -5.528 3.544 8.081 1.00 0.36 O ATOM 57 CB THR A 9 -6.360 6.923 8.796 1.00 0.89 C ATOM 58 OG1 THR A 9 -7.592 6.817 9.485 1.00 2.23 O ATOM 59 CG2 THR A 9 -6.639 7.072 7.300 1.00 1.07 C ATOM 0 H THR A 9 -4.197 6.100 7.514 1.00 0.56 H new ATOM 0 HA THR A 9 -5.350 5.758 10.219 1.00 0.63 H new ATOM 0 HB THR A 9 -5.809 7.809 9.111 1.00 0.89 H new ATOM 0 HG1 THR A 9 -8.156 7.588 9.267 1.00 2.23 H new ATOM 0 HG21 THR A 9 -7.273 7.943 7.133 1.00 1.07 H new ATOM 0 HG22 THR A 9 -5.698 7.201 6.765 1.00 1.07 H new ATOM 0 HG23 THR A 9 -7.145 6.179 6.934 1.00 1.07 H new ATOM 67 N ARG A 10 -7.270 4.103 9.397 1.00 0.48 N ATOM 68 CA ARG A 10 -7.947 2.816 9.343 1.00 0.50 C ATOM 69 C ARG A 10 -8.224 2.441 7.893 1.00 0.44 C ATOM 70 O ARG A 10 -7.811 1.380 7.432 1.00 0.42 O ATOM 71 CB ARG A 10 -9.246 2.884 10.160 1.00 0.65 C ATOM 72 CG ARG A 10 -9.916 1.517 10.373 1.00 0.78 C ATOM 73 CD ARG A 10 -9.107 0.597 11.299 1.00 2.18 C ATOM 74 NE ARG A 10 -9.844 -0.645 11.587 1.00 2.79 N ATOM 75 CZ ARG A 10 -9.434 -1.604 12.434 1.00 4.28 C ATOM 76 NH1 ARG A 10 -8.276 -1.462 13.090 1.00 5.42 N ATOM 77 NH2 ARG A 10 -10.180 -2.699 12.620 1.00 5.08 N ATOM 0 H ARG A 10 -7.785 4.806 9.927 1.00 0.48 H new ATOM 0 HA ARG A 10 -7.311 2.044 9.776 1.00 0.50 H new ATOM 0 HB2 ARG A 10 -9.030 3.328 11.132 1.00 0.65 H new ATOM 0 HB3 ARG A 10 -9.948 3.548 9.655 1.00 0.65 H new ATOM 0 HG2 ARG A 10 -10.910 1.666 10.794 1.00 0.78 H new ATOM 0 HG3 ARG A 10 -10.049 1.028 9.408 1.00 0.78 H new ATOM 0 HD2 ARG A 10 -8.151 0.357 10.834 1.00 2.18 H new ATOM 0 HD3 ARG A 10 -8.886 1.117 12.231 1.00 2.18 H new ATOM 0 HE ARG A 10 -10.733 -0.788 11.107 1.00 2.79 H new ATOM 0 HH11 ARG A 10 -7.707 -0.627 12.946 1.00 5.42 H new ATOM 0 HH12 ARG A 10 -7.962 -2.188 13.734 1.00 5.42 H new ATOM 0 HH21 ARG A 10 -11.062 -2.807 12.118 1.00 5.08 H new ATOM 0 HH22 ARG A 10 -9.867 -3.426 13.263 1.00 5.08 H new ATOM 91 N TYR A 11 -8.914 3.335 7.180 1.00 0.44 N ATOM 92 CA TYR A 11 -9.236 3.144 5.773 1.00 0.42 C ATOM 93 C TYR A 11 -7.980 2.806 4.976 1.00 0.36 C ATOM 94 O TYR A 11 -7.947 1.829 4.236 1.00 0.39 O ATOM 95 CB TYR A 11 -9.890 4.397 5.181 1.00 0.46 C ATOM 96 CG TYR A 11 -10.025 4.309 3.670 1.00 0.52 C ATOM 97 CD1 TYR A 11 -10.720 3.225 3.099 1.00 0.60 C ATOM 98 CD2 TYR A 11 -9.248 5.146 2.843 1.00 0.64 C ATOM 99 CE1 TYR A 11 -10.565 2.927 1.736 1.00 0.77 C ATOM 100 CE2 TYR A 11 -9.123 4.866 1.470 1.00 0.81 C ATOM 101 CZ TYR A 11 -9.747 3.732 0.925 1.00 0.86 C ATOM 102 OH TYR A 11 -9.575 3.412 -0.386 1.00 1.10 O ATOM 0 H TYR A 11 -9.263 4.211 7.567 1.00 0.44 H new ATOM 0 HA TYR A 11 -9.940 2.315 5.707 1.00 0.42 H new ATOM 0 HB2 TYR A 11 -10.875 4.536 5.626 1.00 0.46 H new ATOM 0 HB3 TYR A 11 -9.296 5.273 5.442 1.00 0.46 H new ATOM 0 HD1 TYR A 11 -11.374 2.622 3.711 1.00 0.60 H new ATOM 0 HD2 TYR A 11 -8.747 6.005 3.265 1.00 0.64 H new ATOM 0 HE1 TYR A 11 -11.076 2.077 1.309 1.00 0.77 H new ATOM 0 HE2 TYR A 11 -8.547 5.523 0.835 1.00 0.81 H new ATOM 0 HH TYR A 11 -9.892 2.498 -0.544 1.00 1.10 H new ATOM 112 N GLN A 12 -6.948 3.636 5.119 1.00 0.31 N ATOM 113 CA GLN A 12 -5.720 3.487 4.378 1.00 0.27 C ATOM 114 C GLN A 12 -5.129 2.100 4.651 1.00 0.29 C ATOM 115 O GLN A 12 -4.817 1.365 3.718 1.00 0.33 O ATOM 116 CB GLN A 12 -4.789 4.635 4.775 1.00 0.25 C ATOM 117 CG GLN A 12 -5.257 5.963 4.154 1.00 0.27 C ATOM 118 CD GLN A 12 -4.240 7.089 4.346 1.00 0.35 C ATOM 119 OE1 GLN A 12 -3.427 7.043 5.266 1.00 0.59 O ATOM 120 NE2 GLN A 12 -4.283 8.099 3.479 1.00 0.39 N ATOM 0 H GLN A 12 -6.951 4.431 5.758 1.00 0.31 H new ATOM 0 HA GLN A 12 -5.881 3.546 3.302 1.00 0.27 H new ATOM 0 HB2 GLN A 12 -4.761 4.727 5.861 1.00 0.25 H new ATOM 0 HB3 GLN A 12 -3.773 4.414 4.448 1.00 0.25 H new ATOM 0 HG2 GLN A 12 -5.438 5.819 3.089 1.00 0.27 H new ATOM 0 HG3 GLN A 12 -6.207 6.255 4.602 1.00 0.27 H new ATOM 0 HE21 GLN A 12 -4.974 8.098 2.729 1.00 0.39 H new ATOM 0 HE22 GLN A 12 -3.625 8.873 3.565 1.00 0.39 H new ATOM 129 N THR A 13 -5.038 1.717 5.927 1.00 0.29 N ATOM 130 CA THR A 13 -4.592 0.387 6.329 1.00 0.33 C ATOM 131 C THR A 13 -5.438 -0.709 5.664 1.00 0.36 C ATOM 132 O THR A 13 -4.897 -1.673 5.125 1.00 0.38 O ATOM 133 CB THR A 13 -4.598 0.282 7.862 1.00 0.36 C ATOM 134 OG1 THR A 13 -3.856 1.352 8.415 1.00 0.38 O ATOM 135 CG2 THR A 13 -3.958 -1.025 8.340 1.00 0.42 C ATOM 0 H THR A 13 -5.273 2.325 6.711 1.00 0.29 H new ATOM 0 HA THR A 13 -3.569 0.233 5.985 1.00 0.33 H new ATOM 0 HB THR A 13 -5.638 0.313 8.186 1.00 0.36 H new ATOM 0 HG1 THR A 13 -4.419 2.153 8.457 1.00 0.38 H new ATOM 0 HG21 THR A 13 -3.980 -1.064 9.429 1.00 0.42 H new ATOM 0 HG22 THR A 13 -4.513 -1.871 7.935 1.00 0.42 H new ATOM 0 HG23 THR A 13 -2.925 -1.071 7.996 1.00 0.42 H new ATOM 143 N LEU A 14 -6.766 -0.567 5.687 1.00 0.40 N ATOM 144 CA LEU A 14 -7.693 -1.513 5.095 1.00 0.47 C ATOM 145 C LEU A 14 -7.417 -1.649 3.595 1.00 0.45 C ATOM 146 O LEU A 14 -7.354 -2.752 3.054 1.00 0.46 O ATOM 147 CB LEU A 14 -9.120 -0.989 5.336 1.00 0.55 C ATOM 148 CG LEU A 14 -9.887 -1.716 6.445 1.00 0.94 C ATOM 149 CD1 LEU A 14 -11.199 -0.972 6.721 1.00 1.05 C ATOM 150 CD2 LEU A 14 -10.206 -3.171 6.075 1.00 1.30 C ATOM 0 H LEU A 14 -7.228 0.228 6.129 1.00 0.40 H new ATOM 0 HA LEU A 14 -7.575 -2.498 5.547 1.00 0.47 H new ATOM 0 HB2 LEU A 14 -9.067 0.071 5.584 1.00 0.55 H new ATOM 0 HB3 LEU A 14 -9.685 -1.071 4.407 1.00 0.55 H new ATOM 0 HG LEU A 14 -9.252 -1.729 7.331 1.00 0.94 H new ATOM 0 HD11 LEU A 14 -11.749 -1.485 7.510 1.00 1.05 H new ATOM 0 HD12 LEU A 14 -10.979 0.048 7.036 1.00 1.05 H new ATOM 0 HD13 LEU A 14 -11.802 -0.949 5.813 1.00 1.05 H new ATOM 0 HD21 LEU A 14 -10.750 -3.643 6.893 1.00 1.30 H new ATOM 0 HD22 LEU A 14 -10.817 -3.191 5.173 1.00 1.30 H new ATOM 0 HD23 LEU A 14 -9.277 -3.713 5.896 1.00 1.30 H new ATOM 162 N GLU A 15 -7.268 -0.517 2.909 1.00 0.45 N ATOM 163 CA GLU A 15 -7.093 -0.484 1.472 1.00 0.46 C ATOM 164 C GLU A 15 -5.726 -1.062 1.109 1.00 0.38 C ATOM 165 O GLU A 15 -5.594 -1.776 0.123 1.00 0.40 O ATOM 166 CB GLU A 15 -7.272 0.958 0.994 1.00 0.55 C ATOM 167 CG GLU A 15 -7.353 1.065 -0.537 1.00 0.74 C ATOM 168 CD GLU A 15 -8.595 0.379 -1.063 1.00 1.44 C ATOM 169 OE1 GLU A 15 -9.708 0.784 -0.662 1.00 2.63 O ATOM 170 OE2 GLU A 15 -8.464 -0.654 -1.751 1.00 2.38 O ATOM 0 H GLU A 15 -7.266 0.405 3.345 1.00 0.45 H new ATOM 0 HA GLU A 15 -7.839 -1.099 0.969 1.00 0.46 H new ATOM 0 HB2 GLU A 15 -8.180 1.373 1.432 1.00 0.55 H new ATOM 0 HB3 GLU A 15 -6.439 1.563 1.354 1.00 0.55 H new ATOM 0 HG2 GLU A 15 -7.360 2.114 -0.832 1.00 0.74 H new ATOM 0 HG3 GLU A 15 -6.467 0.614 -0.984 1.00 0.74 H new ATOM 177 N LEU A 16 -4.708 -0.796 1.924 1.00 0.34 N ATOM 178 CA LEU A 16 -3.401 -1.395 1.795 1.00 0.29 C ATOM 179 C LEU A 16 -3.497 -2.907 1.901 1.00 0.28 C ATOM 180 O LEU A 16 -2.974 -3.608 1.035 1.00 0.25 O ATOM 181 CB LEU A 16 -2.486 -0.833 2.879 1.00 0.27 C ATOM 182 CG LEU A 16 -1.966 0.548 2.502 1.00 0.31 C ATOM 183 CD1 LEU A 16 -1.459 1.280 3.737 1.00 0.32 C ATOM 184 CD2 LEU A 16 -0.802 0.380 1.529 1.00 0.37 C ATOM 0 H LEU A 16 -4.780 -0.144 2.705 1.00 0.34 H new ATOM 0 HA LEU A 16 -2.986 -1.156 0.816 1.00 0.29 H new ATOM 0 HB2 LEU A 16 -3.029 -0.775 3.822 1.00 0.27 H new ATOM 0 HB3 LEU A 16 -1.646 -1.510 3.036 1.00 0.27 H new ATOM 0 HG LEU A 16 -2.775 1.123 2.050 1.00 0.31 H new ATOM 0 HD11 LEU A 16 -1.091 2.265 3.451 1.00 0.32 H new ATOM 0 HD12 LEU A 16 -2.273 1.391 4.454 1.00 0.32 H new ATOM 0 HD13 LEU A 16 -0.650 0.709 4.192 1.00 0.32 H new ATOM 0 HD21 LEU A 16 -0.418 1.361 1.249 1.00 0.37 H new ATOM 0 HD22 LEU A 16 -0.010 -0.198 2.006 1.00 0.37 H new ATOM 0 HD23 LEU A 16 -1.146 -0.143 0.637 1.00 0.37 H new ATOM 196 N GLU A 17 -4.173 -3.415 2.937 1.00 0.33 N ATOM 197 CA GLU A 17 -4.513 -4.813 3.025 1.00 0.31 C ATOM 198 C GLU A 17 -5.146 -5.290 1.721 1.00 0.40 C ATOM 199 O GLU A 17 -4.674 -6.267 1.144 1.00 0.49 O ATOM 200 CB GLU A 17 -5.453 -4.993 4.219 1.00 0.57 C ATOM 201 CG GLU A 17 -4.959 -6.100 5.137 1.00 0.94 C ATOM 202 CD GLU A 17 -5.298 -7.484 4.592 1.00 1.85 C ATOM 203 OE1 GLU A 17 -6.477 -7.702 4.258 1.00 3.26 O ATOM 204 OE2 GLU A 17 -4.345 -8.292 4.491 1.00 2.41 O ATOM 0 H GLU A 17 -4.493 -2.858 3.730 1.00 0.33 H new ATOM 0 HA GLU A 17 -3.621 -5.420 3.177 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.524 -4.058 4.775 1.00 0.57 H new ATOM 0 HB3 GLU A 17 -6.456 -5.230 3.865 1.00 0.57 H new ATOM 0 HG2 GLU A 17 -3.880 -6.013 5.262 1.00 0.94 H new ATOM 0 HG3 GLU A 17 -5.405 -5.979 6.124 1.00 0.94 H new ATOM 211 N LYS A 18 -6.169 -4.579 1.234 1.00 0.45 N ATOM 212 CA LYS A 18 -6.868 -4.979 0.026 1.00 0.48 C ATOM 213 C LYS A 18 -5.896 -5.054 -1.147 1.00 0.50 C ATOM 214 O LYS A 18 -5.895 -6.066 -1.849 1.00 0.58 O ATOM 215 CB LYS A 18 -8.066 -4.064 -0.285 1.00 0.54 C ATOM 216 CG LYS A 18 -8.999 -4.755 -1.299 1.00 0.63 C ATOM 217 CD LYS A 18 -9.941 -3.821 -2.075 1.00 1.66 C ATOM 218 CE LYS A 18 -10.984 -3.082 -1.223 1.00 2.62 C ATOM 219 NZ LYS A 18 -10.398 -1.920 -0.535 1.00 3.49 N ATOM 0 H LYS A 18 -6.525 -3.725 1.664 1.00 0.45 H new ATOM 0 HA LYS A 18 -7.281 -5.974 0.195 1.00 0.48 H new ATOM 0 HB2 LYS A 18 -8.612 -3.839 0.631 1.00 0.54 H new ATOM 0 HB3 LYS A 18 -7.715 -3.114 -0.688 1.00 0.54 H new ATOM 0 HG2 LYS A 18 -8.386 -5.302 -2.016 1.00 0.63 H new ATOM 0 HG3 LYS A 18 -9.602 -5.491 -0.768 1.00 0.63 H new ATOM 0 HD2 LYS A 18 -9.339 -3.082 -2.603 1.00 1.66 H new ATOM 0 HD3 LYS A 18 -10.463 -4.406 -2.832 1.00 1.66 H new ATOM 0 HE2 LYS A 18 -11.806 -2.753 -1.858 1.00 2.62 H new ATOM 0 HE3 LYS A 18 -11.405 -3.767 -0.487 1.00 2.62 H new ATOM 0 HZ1 LYS A 18 -10.440 -2.068 0.494 1.00 3.49 H new ATOM 0 HZ2 LYS A 18 -9.407 -1.806 -0.829 1.00 3.49 H new ATOM 0 HZ3 LYS A 18 -10.933 -1.063 -0.783 1.00 3.49 H new ATOM 233 N GLU A 19 -5.078 -4.015 -1.370 1.00 0.52 N ATOM 234 CA GLU A 19 -4.183 -4.038 -2.520 1.00 0.66 C ATOM 235 C GLU A 19 -3.235 -5.207 -2.334 1.00 0.69 C ATOM 236 O GLU A 19 -3.246 -6.123 -3.138 1.00 0.76 O ATOM 237 CB GLU A 19 -3.456 -2.701 -2.718 1.00 0.81 C ATOM 238 CG GLU A 19 -2.330 -2.760 -3.773 1.00 1.60 C ATOM 239 CD GLU A 19 -2.712 -3.359 -5.125 1.00 1.87 C ATOM 240 OE1 GLU A 19 -3.817 -3.010 -5.603 1.00 2.17 O ATOM 241 OE2 GLU A 19 -1.863 -4.062 -5.717 1.00 3.28 O ATOM 0 H GLU A 19 -5.022 -3.179 -0.788 1.00 0.52 H new ATOM 0 HA GLU A 19 -4.752 -4.174 -3.439 1.00 0.66 H new ATOM 0 HB2 GLU A 19 -4.181 -1.943 -3.015 1.00 0.81 H new ATOM 0 HB3 GLU A 19 -3.033 -2.382 -1.765 1.00 0.81 H new ATOM 0 HG2 GLU A 19 -1.960 -1.748 -3.938 1.00 1.60 H new ATOM 0 HG3 GLU A 19 -1.503 -3.339 -3.362 1.00 1.60 H new ATOM 248 N PHE A 20 -2.484 -5.207 -1.236 1.00 0.81 N ATOM 249 CA PHE A 20 -1.471 -6.208 -0.933 1.00 0.96 C ATOM 250 C PHE A 20 -2.007 -7.635 -1.102 1.00 0.90 C ATOM 251 O PHE A 20 -1.339 -8.500 -1.667 1.00 0.98 O ATOM 252 CB PHE A 20 -1.003 -5.955 0.499 1.00 1.12 C ATOM 253 CG PHE A 20 0.193 -6.765 0.963 1.00 1.20 C ATOM 254 CD1 PHE A 20 0.058 -8.129 1.294 1.00 1.26 C ATOM 255 CD2 PHE A 20 1.400 -6.101 1.249 1.00 1.35 C ATOM 256 CE1 PHE A 20 1.024 -8.752 2.099 1.00 1.31 C ATOM 257 CE2 PHE A 20 2.364 -6.723 2.055 1.00 1.57 C ATOM 258 CZ PHE A 20 2.132 -8.018 2.548 1.00 1.53 C ATOM 0 H PHE A 20 -2.567 -4.491 -0.515 1.00 0.81 H new ATOM 0 HA PHE A 20 -0.638 -6.121 -1.631 1.00 0.96 H new ATOM 0 HB2 PHE A 20 -0.760 -4.897 0.599 1.00 1.12 H new ATOM 0 HB3 PHE A 20 -1.836 -6.156 1.173 1.00 1.12 H new ATOM 0 HD1 PHE A 20 -0.787 -8.693 0.929 1.00 1.26 H new ATOM 0 HD2 PHE A 20 1.583 -5.115 0.849 1.00 1.35 H new ATOM 0 HE1 PHE A 20 0.915 -9.791 2.372 1.00 1.31 H new ATOM 0 HE2 PHE A 20 3.282 -6.208 2.296 1.00 1.57 H new ATOM 0 HZ PHE A 20 2.807 -8.449 3.273 1.00 1.53 H new ATOM 268 N HIS A 21 -3.189 -7.901 -0.543 1.00 0.83 N ATOM 269 CA HIS A 21 -3.812 -9.211 -0.570 1.00 0.87 C ATOM 270 C HIS A 21 -4.260 -9.559 -1.990 1.00 0.74 C ATOM 271 O HIS A 21 -4.104 -10.704 -2.412 1.00 0.98 O ATOM 272 CB HIS A 21 -4.985 -9.246 0.420 1.00 1.04 C ATOM 273 CG HIS A 21 -5.595 -10.611 0.631 1.00 1.59 C ATOM 274 ND1 HIS A 21 -5.539 -11.684 -0.234 1.00 2.85 N ATOM 275 CD2 HIS A 21 -6.328 -10.999 1.721 1.00 2.68 C ATOM 276 CE1 HIS A 21 -6.226 -12.693 0.327 1.00 3.84 C ATOM 277 NE2 HIS A 21 -6.722 -12.326 1.519 1.00 3.79 N ATOM 0 H HIS A 21 -3.742 -7.198 -0.054 1.00 0.83 H new ATOM 0 HA HIS A 21 -3.087 -9.965 -0.264 1.00 0.87 H new ATOM 0 HB2 HIS A 21 -4.642 -8.864 1.382 1.00 1.04 H new ATOM 0 HB3 HIS A 21 -5.761 -8.567 0.066 1.00 1.04 H new ATOM 0 HD1 HIS A 21 -5.063 -11.707 -1.136 1.00 2.85 H new ATOM 0 HD2 HIS A 21 -6.560 -10.390 2.582 1.00 2.68 H new ATOM 0 HE1 HIS A 21 -6.361 -13.667 -0.120 1.00 3.84 H new ATOM 285 N PHE A 22 -4.853 -8.597 -2.703 1.00 0.61 N ATOM 286 CA PHE A 22 -5.280 -8.776 -4.083 1.00 0.63 C ATOM 287 C PHE A 22 -4.067 -9.081 -4.966 1.00 0.59 C ATOM 288 O PHE A 22 -4.018 -10.102 -5.648 1.00 0.83 O ATOM 289 CB PHE A 22 -6.020 -7.510 -4.536 1.00 0.68 C ATOM 290 CG PHE A 22 -6.348 -7.455 -6.012 1.00 0.87 C ATOM 291 CD1 PHE A 22 -7.309 -8.328 -6.552 1.00 1.28 C ATOM 292 CD2 PHE A 22 -5.684 -6.535 -6.847 1.00 1.14 C ATOM 293 CE1 PHE A 22 -7.612 -8.278 -7.924 1.00 1.56 C ATOM 294 CE2 PHE A 22 -5.986 -6.489 -8.218 1.00 1.42 C ATOM 295 CZ PHE A 22 -6.950 -7.359 -8.757 1.00 1.51 C ATOM 0 H PHE A 22 -5.049 -7.668 -2.331 1.00 0.61 H new ATOM 0 HA PHE A 22 -5.962 -9.622 -4.169 1.00 0.63 H new ATOM 0 HB2 PHE A 22 -6.948 -7.427 -3.970 1.00 0.68 H new ATOM 0 HB3 PHE A 22 -5.413 -6.641 -4.281 1.00 0.68 H new ATOM 0 HD1 PHE A 22 -7.814 -9.037 -5.913 1.00 1.28 H new ATOM 0 HD2 PHE A 22 -4.944 -5.866 -6.434 1.00 1.14 H new ATOM 0 HE1 PHE A 22 -8.353 -8.945 -8.338 1.00 1.56 H new ATOM 0 HE2 PHE A 22 -5.477 -5.784 -8.859 1.00 1.42 H new ATOM 0 HZ PHE A 22 -7.182 -7.321 -9.811 1.00 1.51 H new ATOM 305 N ASN A 23 -3.079 -8.188 -4.933 1.00 0.54 N ATOM 306 CA ASN A 23 -1.805 -8.290 -5.602 1.00 0.62 C ATOM 307 C ASN A 23 -0.711 -7.784 -4.650 1.00 0.69 C ATOM 308 O ASN A 23 -0.792 -6.704 -4.076 1.00 1.14 O ATOM 309 CB ASN A 23 -1.830 -7.463 -6.891 1.00 0.90 C ATOM 310 CG ASN A 23 -0.407 -7.034 -7.193 1.00 1.20 C ATOM 311 OD1 ASN A 23 0.417 -7.829 -7.640 1.00 1.85 O ATOM 312 ND2 ASN A 23 -0.044 -5.841 -6.758 1.00 1.19 N ATOM 0 H ASN A 23 -3.164 -7.322 -4.401 1.00 0.54 H new ATOM 0 HA ASN A 23 -1.599 -9.326 -5.869 1.00 0.62 H new ATOM 0 HB2 ASN A 23 -2.235 -8.051 -7.715 1.00 0.90 H new ATOM 0 HB3 ASN A 23 -2.475 -6.592 -6.774 1.00 0.90 H new ATOM 0 HD21 ASN A 23 0.937 -5.564 -6.789 1.00 1.19 H new ATOM 0 HD22 ASN A 23 -0.745 -5.197 -6.391 1.00 1.19 H new ATOM 319 N ARG A 24 0.371 -8.545 -4.539 1.00 0.61 N ATOM 320 CA ARG A 24 1.462 -8.259 -3.643 1.00 0.67 C ATOM 321 C ARG A 24 2.489 -7.274 -4.219 1.00 0.64 C ATOM 322 O ARG A 24 3.236 -6.666 -3.447 1.00 0.79 O ATOM 323 CB ARG A 24 2.125 -9.610 -3.401 1.00 0.83 C ATOM 324 CG ARG A 24 2.908 -9.648 -2.093 1.00 1.53 C ATOM 325 CD ARG A 24 3.073 -11.070 -1.547 1.00 1.88 C ATOM 326 NE ARG A 24 3.749 -11.957 -2.511 1.00 2.74 N ATOM 327 CZ ARG A 24 3.369 -13.187 -2.896 1.00 3.38 C ATOM 328 NH1 ARG A 24 2.249 -13.756 -2.435 1.00 3.08 N ATOM 329 NH2 ARG A 24 4.143 -13.844 -3.762 1.00 4.98 N ATOM 0 H ARG A 24 0.508 -9.395 -5.086 1.00 0.61 H new ATOM 0 HA ARG A 24 1.088 -7.781 -2.738 1.00 0.67 H new ATOM 0 HB2 ARG A 24 1.362 -10.389 -3.387 1.00 0.83 H new ATOM 0 HB3 ARG A 24 2.796 -9.836 -4.230 1.00 0.83 H new ATOM 0 HG2 ARG A 24 3.892 -9.206 -2.250 1.00 1.53 H new ATOM 0 HG3 ARG A 24 2.398 -9.034 -1.350 1.00 1.53 H new ATOM 0 HD2 ARG A 24 3.646 -11.038 -0.620 1.00 1.88 H new ATOM 0 HD3 ARG A 24 2.093 -11.480 -1.302 1.00 1.88 H new ATOM 0 HE ARG A 24 4.604 -11.595 -2.935 1.00 2.74 H new ATOM 0 HH11 ARG A 24 1.657 -13.254 -1.773 1.00 3.08 H new ATOM 0 HH12 ARG A 24 1.987 -14.691 -2.746 1.00 3.08 H new ATOM 0 HH21 ARG A 24 4.997 -13.411 -4.113 1.00 4.98 H new ATOM 0 HH22 ARG A 24 3.881 -14.779 -4.073 1.00 4.98 H new ATOM 343 N TYR A 25 2.639 -7.203 -5.549 1.00 0.66 N ATOM 344 CA TYR A 25 3.754 -6.531 -6.214 1.00 0.79 C ATOM 345 C TYR A 25 3.251 -5.293 -6.945 1.00 0.74 C ATOM 346 O TYR A 25 2.455 -5.412 -7.869 1.00 1.09 O ATOM 347 CB TYR A 25 4.409 -7.500 -7.204 1.00 1.15 C ATOM 348 CG TYR A 25 4.952 -8.757 -6.558 1.00 1.45 C ATOM 349 CD1 TYR A 25 6.166 -8.717 -5.848 1.00 1.68 C ATOM 350 CD2 TYR A 25 4.190 -9.938 -6.575 1.00 1.88 C ATOM 351 CE1 TYR A 25 6.569 -9.824 -5.081 1.00 1.98 C ATOM 352 CE2 TYR A 25 4.595 -11.046 -5.813 1.00 2.16 C ATOM 353 CZ TYR A 25 5.777 -10.984 -5.058 1.00 2.08 C ATOM 354 OH TYR A 25 6.060 -11.992 -4.179 1.00 2.40 O ATOM 0 H TYR A 25 1.974 -7.620 -6.201 1.00 0.66 H new ATOM 0 HA TYR A 25 4.490 -6.222 -5.472 1.00 0.79 H new ATOM 0 HB2 TYR A 25 3.678 -7.779 -7.963 1.00 1.15 H new ATOM 0 HB3 TYR A 25 5.222 -6.986 -7.718 1.00 1.15 H new ATOM 0 HD1 TYR A 25 6.788 -7.836 -5.892 1.00 1.68 H new ATOM 0 HD2 TYR A 25 3.293 -9.993 -7.174 1.00 1.88 H new ATOM 0 HE1 TYR A 25 7.485 -9.783 -4.511 1.00 1.98 H new ATOM 0 HE2 TYR A 25 3.997 -11.946 -5.808 1.00 2.16 H new ATOM 0 HH TYR A 25 6.470 -11.617 -3.372 1.00 2.40 H new ATOM 364 N LEU A 26 3.666 -4.100 -6.523 1.00 0.69 N ATOM 365 CA LEU A 26 3.128 -2.872 -7.068 1.00 0.72 C ATOM 366 C LEU A 26 3.877 -2.527 -8.353 1.00 0.84 C ATOM 367 O LEU A 26 5.101 -2.404 -8.339 1.00 1.07 O ATOM 368 CB LEU A 26 3.297 -1.740 -6.054 1.00 0.82 C ATOM 369 CG LEU A 26 2.330 -1.847 -4.866 1.00 1.07 C ATOM 370 CD1 LEU A 26 2.665 -0.743 -3.865 1.00 1.48 C ATOM 371 CD2 LEU A 26 0.858 -1.705 -5.257 1.00 1.17 C ATOM 0 H LEU A 26 4.376 -3.966 -5.803 1.00 0.69 H new ATOM 0 HA LEU A 26 2.067 -3.000 -7.284 1.00 0.72 H new ATOM 0 HB2 LEU A 26 4.322 -1.743 -5.682 1.00 0.82 H new ATOM 0 HB3 LEU A 26 3.143 -0.785 -6.556 1.00 0.82 H new ATOM 0 HG LEU A 26 2.458 -2.844 -4.445 1.00 1.07 H new ATOM 0 HD11 LEU A 26 1.986 -0.805 -3.014 1.00 1.48 H new ATOM 0 HD12 LEU A 26 3.692 -0.864 -3.520 1.00 1.48 H new ATOM 0 HD13 LEU A 26 2.556 0.229 -4.346 1.00 1.48 H new ATOM 0 HD21 LEU A 26 0.235 -1.791 -4.367 1.00 1.17 H new ATOM 0 HD22 LEU A 26 0.697 -0.731 -5.720 1.00 1.17 H new ATOM 0 HD23 LEU A 26 0.592 -2.491 -5.964 1.00 1.17 H new ATOM 383 N THR A 27 3.148 -2.335 -9.452 1.00 0.95 N ATOM 384 CA THR A 27 3.724 -1.776 -10.669 1.00 1.16 C ATOM 385 C THR A 27 3.948 -0.283 -10.437 1.00 1.00 C ATOM 386 O THR A 27 3.242 0.312 -9.625 1.00 1.73 O ATOM 387 CB THR A 27 2.817 -2.017 -11.890 1.00 1.56 C ATOM 388 OG1 THR A 27 1.717 -1.126 -11.904 1.00 3.12 O ATOM 389 CG2 THR A 27 2.309 -3.462 -11.947 1.00 1.62 C ATOM 0 H THR A 27 2.156 -2.560 -9.522 1.00 0.95 H new ATOM 0 HA THR A 27 4.670 -2.270 -10.888 1.00 1.16 H new ATOM 0 HB THR A 27 3.431 -1.832 -12.771 1.00 1.56 H new ATOM 0 HG1 THR A 27 1.828 -0.481 -12.634 1.00 3.12 H new ATOM 0 HG21 THR A 27 1.673 -3.590 -12.823 1.00 1.62 H new ATOM 0 HG22 THR A 27 3.157 -4.144 -12.012 1.00 1.62 H new ATOM 0 HG23 THR A 27 1.735 -3.682 -11.047 1.00 1.62 H new ATOM 397 N ARG A 28 4.897 0.335 -11.149 1.00 0.98 N ATOM 398 CA ARG A 28 5.200 1.753 -11.001 1.00 1.00 C ATOM 399 C ARG A 28 3.937 2.622 -11.069 1.00 0.82 C ATOM 400 O ARG A 28 3.751 3.519 -10.249 1.00 0.90 O ATOM 401 CB ARG A 28 6.267 2.172 -12.027 1.00 1.30 C ATOM 402 CG ARG A 28 5.853 1.994 -13.498 1.00 3.00 C ATOM 403 CD ARG A 28 7.020 2.304 -14.448 1.00 3.75 C ATOM 404 NE ARG A 28 7.457 3.710 -14.366 1.00 3.65 N ATOM 405 CZ ARG A 28 6.883 4.751 -14.995 1.00 4.49 C ATOM 406 NH1 ARG A 28 5.781 4.565 -15.729 1.00 5.47 N ATOM 407 NH2 ARG A 28 7.415 5.974 -14.888 1.00 5.18 N ATOM 0 H ARG A 28 5.474 -0.139 -11.843 1.00 0.98 H new ATOM 0 HA ARG A 28 5.613 1.917 -10.006 1.00 1.00 H new ATOM 0 HB2 ARG A 28 6.520 3.219 -11.860 1.00 1.30 H new ATOM 0 HB3 ARG A 28 7.172 1.592 -11.846 1.00 1.30 H new ATOM 0 HG2 ARG A 28 5.511 0.972 -13.661 1.00 3.00 H new ATOM 0 HG3 ARG A 28 5.013 2.651 -13.724 1.00 3.00 H new ATOM 0 HD2 ARG A 28 7.860 1.651 -14.211 1.00 3.75 H new ATOM 0 HD3 ARG A 28 6.720 2.079 -15.472 1.00 3.75 H new ATOM 0 HE ARG A 28 8.267 3.911 -13.780 1.00 3.65 H new ATOM 0 HH11 ARG A 28 5.375 3.633 -15.812 1.00 5.47 H new ATOM 0 HH12 ARG A 28 5.346 5.355 -16.206 1.00 5.47 H new ATOM 0 HH21 ARG A 28 8.256 6.117 -14.329 1.00 5.18 H new ATOM 0 HH22 ARG A 28 6.979 6.763 -15.365 1.00 5.18 H new ATOM 421 N ARG A 29 3.061 2.343 -12.038 1.00 0.74 N ATOM 422 CA ARG A 29 1.825 3.087 -12.196 1.00 0.68 C ATOM 423 C ARG A 29 0.865 2.731 -11.058 1.00 0.61 C ATOM 424 O ARG A 29 0.326 3.619 -10.402 1.00 0.62 O ATOM 425 CB ARG A 29 1.213 2.815 -13.581 1.00 0.83 C ATOM 426 CG ARG A 29 1.050 4.118 -14.383 1.00 1.49 C ATOM 427 CD ARG A 29 -0.028 3.978 -15.463 1.00 2.13 C ATOM 428 NE ARG A 29 -1.336 3.850 -14.811 1.00 2.01 N ATOM 429 CZ ARG A 29 -2.539 3.702 -15.375 1.00 2.76 C ATOM 430 NH1 ARG A 29 -2.675 3.703 -16.705 1.00 3.83 N ATOM 431 NH2 ARG A 29 -3.589 3.549 -14.568 1.00 3.55 N ATOM 0 H ARG A 29 3.193 1.601 -12.725 1.00 0.74 H new ATOM 0 HA ARG A 29 2.026 4.157 -12.140 1.00 0.68 H new ATOM 0 HB2 ARG A 29 1.849 2.122 -14.133 1.00 0.83 H new ATOM 0 HB3 ARG A 29 0.242 2.333 -13.464 1.00 0.83 H new ATOM 0 HG2 ARG A 29 0.787 4.932 -13.708 1.00 1.49 H new ATOM 0 HG3 ARG A 29 2.000 4.383 -14.847 1.00 1.49 H new ATOM 0 HD2 ARG A 29 -0.018 4.847 -16.121 1.00 2.13 H new ATOM 0 HD3 ARG A 29 0.171 3.105 -16.084 1.00 2.13 H new ATOM 0 HE ARG A 29 -1.326 3.878 -13.791 1.00 2.01 H new ATOM 0 HH11 ARG A 29 -1.855 3.818 -17.301 1.00 3.83 H new ATOM 0 HH12 ARG A 29 -3.598 3.589 -17.123 1.00 3.83 H new ATOM 0 HH21 ARG A 29 -3.459 3.548 -13.556 1.00 3.55 H new ATOM 0 HH22 ARG A 29 -4.523 3.433 -14.962 1.00 3.55 H new ATOM 445 N ARG A 30 0.685 1.434 -10.777 1.00 0.63 N ATOM 446 CA ARG A 30 -0.231 0.994 -9.741 1.00 0.65 C ATOM 447 C ARG A 30 0.097 1.690 -8.420 1.00 0.55 C ATOM 448 O ARG A 30 -0.838 2.083 -7.729 1.00 0.67 O ATOM 449 CB ARG A 30 -0.147 -0.531 -9.612 1.00 0.75 C ATOM 450 CG ARG A 30 -0.961 -1.095 -8.449 1.00 1.21 C ATOM 451 CD ARG A 30 -2.468 -1.056 -8.707 1.00 1.47 C ATOM 452 NE ARG A 30 -3.206 -1.202 -7.446 1.00 1.30 N ATOM 453 CZ ARG A 30 -3.652 -0.198 -6.680 1.00 1.53 C ATOM 454 NH1 ARG A 30 -3.295 1.066 -6.934 1.00 2.57 N ATOM 455 NH2 ARG A 30 -4.446 -0.490 -5.649 1.00 1.94 N ATOM 0 H ARG A 30 1.168 0.676 -11.260 1.00 0.63 H new ATOM 0 HA ARG A 30 -1.253 1.262 -10.007 1.00 0.65 H new ATOM 0 HB2 ARG A 30 -0.494 -0.985 -10.540 1.00 0.75 H new ATOM 0 HB3 ARG A 30 0.897 -0.819 -9.487 1.00 0.75 H new ATOM 0 HG2 ARG A 30 -0.655 -2.125 -8.263 1.00 1.21 H new ATOM 0 HG3 ARG A 30 -0.737 -0.528 -7.546 1.00 1.21 H new ATOM 0 HD2 ARG A 30 -2.737 -0.115 -9.187 1.00 1.47 H new ATOM 0 HD3 ARG A 30 -2.747 -1.855 -9.394 1.00 1.47 H new ATOM 0 HE ARG A 30 -3.396 -2.151 -7.125 1.00 1.30 H new ATOM 0 HH11 ARG A 30 -2.677 1.274 -7.718 1.00 2.57 H new ATOM 0 HH12 ARG A 30 -3.641 1.822 -6.343 1.00 2.57 H new ATOM 0 HH21 ARG A 30 -4.700 -1.460 -5.459 1.00 1.94 H new ATOM 0 HH22 ARG A 30 -4.799 0.256 -5.050 1.00 1.94 H new ATOM 469 N ARG A 31 1.387 1.819 -8.083 1.00 0.52 N ATOM 470 CA ARG A 31 1.962 2.493 -6.934 1.00 0.60 C ATOM 471 C ARG A 31 1.399 3.912 -6.854 1.00 0.59 C ATOM 472 O ARG A 31 0.839 4.313 -5.835 1.00 0.69 O ATOM 473 CB ARG A 31 3.483 2.542 -7.204 1.00 0.90 C ATOM 474 CG ARG A 31 4.322 2.113 -6.022 1.00 1.35 C ATOM 475 CD ARG A 31 4.146 2.937 -4.763 1.00 1.21 C ATOM 476 NE ARG A 31 5.273 3.868 -4.640 1.00 1.98 N ATOM 477 CZ ARG A 31 6.055 4.002 -3.571 1.00 2.65 C ATOM 478 NH1 ARG A 31 5.699 3.440 -2.428 1.00 3.26 N ATOM 479 NH2 ARG A 31 7.169 4.730 -3.640 1.00 3.62 N ATOM 0 H ARG A 31 2.115 1.412 -8.670 1.00 0.52 H new ATOM 0 HA ARG A 31 1.737 1.985 -5.996 1.00 0.60 H new ATOM 0 HB2 ARG A 31 3.713 1.900 -8.054 1.00 0.90 H new ATOM 0 HB3 ARG A 31 3.761 3.557 -7.487 1.00 0.90 H new ATOM 0 HG2 ARG A 31 4.088 1.074 -5.791 1.00 1.35 H new ATOM 0 HG3 ARG A 31 5.372 2.146 -6.313 1.00 1.35 H new ATOM 0 HD2 ARG A 31 3.206 3.487 -4.801 1.00 1.21 H new ATOM 0 HD3 ARG A 31 4.099 2.286 -3.890 1.00 1.21 H new ATOM 0 HE ARG A 31 5.475 4.464 -5.443 1.00 1.98 H new ATOM 0 HH11 ARG A 31 4.830 2.908 -2.370 1.00 3.26 H new ATOM 0 HH12 ARG A 31 6.293 3.538 -1.605 1.00 3.26 H new ATOM 0 HH21 ARG A 31 7.426 5.188 -4.515 1.00 3.62 H new ATOM 0 HH22 ARG A 31 7.765 4.830 -2.818 1.00 3.62 H new ATOM 493 N ILE A 32 1.535 4.674 -7.940 1.00 0.56 N ATOM 494 CA ILE A 32 0.980 6.013 -7.989 1.00 0.61 C ATOM 495 C ILE A 32 -0.522 5.935 -7.743 1.00 0.60 C ATOM 496 O ILE A 32 -1.045 6.676 -6.913 1.00 0.63 O ATOM 497 CB ILE A 32 1.359 6.703 -9.309 1.00 0.69 C ATOM 498 CG1 ILE A 32 2.838 7.130 -9.308 1.00 0.83 C ATOM 499 CG2 ILE A 32 0.444 7.900 -9.577 1.00 0.74 C ATOM 500 CD1 ILE A 32 3.201 8.179 -8.246 1.00 0.89 C ATOM 0 H ILE A 32 2.022 4.383 -8.788 1.00 0.56 H new ATOM 0 HA ILE A 32 1.403 6.637 -7.201 1.00 0.61 H new ATOM 0 HB ILE A 32 1.222 5.983 -10.116 1.00 0.69 H new ATOM 0 HG12 ILE A 32 3.457 6.246 -9.153 1.00 0.83 H new ATOM 0 HG13 ILE A 32 3.089 7.527 -10.292 1.00 0.83 H new ATOM 0 HG21 ILE A 32 0.730 8.374 -10.516 1.00 0.74 H new ATOM 0 HG22 ILE A 32 -0.590 7.560 -9.642 1.00 0.74 H new ATOM 0 HG23 ILE A 32 0.539 8.620 -8.764 1.00 0.74 H new ATOM 0 HD11 ILE A 32 4.262 8.419 -8.319 1.00 0.89 H new ATOM 0 HD12 ILE A 32 2.612 9.082 -8.410 1.00 0.89 H new ATOM 0 HD13 ILE A 32 2.987 7.782 -7.254 1.00 0.89 H new ATOM 512 N GLU A 33 -1.222 5.009 -8.397 1.00 0.58 N ATOM 513 CA GLU A 33 -2.630 4.861 -8.207 1.00 0.60 C ATOM 514 C GLU A 33 -2.979 4.508 -6.758 1.00 0.58 C ATOM 515 O GLU A 33 -4.010 4.970 -6.276 1.00 0.71 O ATOM 516 CB GLU A 33 -3.051 3.757 -9.174 1.00 0.66 C ATOM 517 CG GLU A 33 -3.507 4.370 -10.485 1.00 0.81 C ATOM 518 CD GLU A 33 -2.382 4.629 -11.469 1.00 2.63 C ATOM 519 OE1 GLU A 33 -1.757 5.704 -11.388 1.00 4.07 O ATOM 520 OE2 GLU A 33 -2.215 3.751 -12.347 1.00 3.54 O ATOM 0 H GLU A 33 -0.816 4.354 -9.065 1.00 0.58 H new ATOM 0 HA GLU A 33 -3.159 5.793 -8.404 1.00 0.60 H new ATOM 0 HB2 GLU A 33 -2.217 3.077 -9.350 1.00 0.66 H new ATOM 0 HB3 GLU A 33 -3.857 3.167 -8.738 1.00 0.66 H new ATOM 0 HG2 GLU A 33 -4.237 3.707 -10.950 1.00 0.81 H new ATOM 0 HG3 GLU A 33 -4.017 5.310 -10.277 1.00 0.81 H new ATOM 527 N ILE A 34 -2.193 3.687 -6.041 1.00 0.54 N ATOM 528 CA ILE A 34 -2.536 3.396 -4.664 1.00 0.56 C ATOM 529 C ILE A 34 -2.328 4.698 -3.885 1.00 0.46 C ATOM 530 O ILE A 34 -3.212 5.099 -3.134 1.00 0.50 O ATOM 531 CB ILE A 34 -1.838 2.129 -4.106 1.00 0.66 C ATOM 532 CG1 ILE A 34 -1.737 2.130 -2.584 1.00 0.71 C ATOM 533 CG2 ILE A 34 -0.405 1.831 -4.527 1.00 0.73 C ATOM 534 CD1 ILE A 34 -1.988 0.733 -2.012 1.00 1.04 C ATOM 0 H ILE A 34 -1.348 3.234 -6.388 1.00 0.54 H new ATOM 0 HA ILE A 34 -3.580 3.099 -4.560 1.00 0.56 H new ATOM 0 HB ILE A 34 -2.505 1.384 -4.539 1.00 0.66 H new ATOM 0 HG12 ILE A 34 -0.749 2.477 -2.283 1.00 0.71 H new ATOM 0 HG13 ILE A 34 -2.461 2.831 -2.169 1.00 0.71 H new ATOM 0 HG21 ILE A 34 -0.069 0.911 -4.048 1.00 0.73 H new ATOM 0 HG22 ILE A 34 -0.361 1.713 -5.610 1.00 0.73 H new ATOM 0 HG23 ILE A 34 0.242 2.655 -4.225 1.00 0.73 H new ATOM 0 HD11 ILE A 34 -1.909 0.765 -0.925 1.00 1.04 H new ATOM 0 HD12 ILE A 34 -2.986 0.398 -2.294 1.00 1.04 H new ATOM 0 HD13 ILE A 34 -1.247 0.039 -2.409 1.00 1.04 H new ATOM 546 N ALA A 35 -1.224 5.418 -4.109 1.00 0.44 N ATOM 547 CA ALA A 35 -1.050 6.705 -3.448 1.00 0.50 C ATOM 548 C ALA A 35 -2.228 7.639 -3.691 1.00 0.56 C ATOM 549 O ALA A 35 -2.726 8.216 -2.732 1.00 0.66 O ATOM 550 CB ALA A 35 0.282 7.366 -3.822 1.00 0.63 C ATOM 0 H ALA A 35 -0.461 5.138 -4.725 1.00 0.44 H new ATOM 0 HA ALA A 35 -1.020 6.504 -2.377 1.00 0.50 H new ATOM 0 HB1 ALA A 35 0.371 8.323 -3.307 1.00 0.63 H new ATOM 0 HB2 ALA A 35 1.106 6.717 -3.526 1.00 0.63 H new ATOM 0 HB3 ALA A 35 0.318 7.529 -4.899 1.00 0.63 H new ATOM 556 N HIS A 36 -2.708 7.752 -4.930 1.00 0.59 N ATOM 557 CA HIS A 36 -3.932 8.487 -5.233 1.00 0.73 C ATOM 558 C HIS A 36 -5.111 7.969 -4.411 1.00 0.72 C ATOM 559 O HIS A 36 -5.760 8.741 -3.709 1.00 0.79 O ATOM 560 CB HIS A 36 -4.238 8.426 -6.736 1.00 0.84 C ATOM 561 CG HIS A 36 -3.197 9.092 -7.598 1.00 0.86 C ATOM 562 ND1 HIS A 36 -3.103 9.015 -8.969 1.00 1.02 N ATOM 563 CD2 HIS A 36 -2.240 9.967 -7.165 1.00 0.88 C ATOM 564 CE1 HIS A 36 -2.115 9.844 -9.349 1.00 1.02 C ATOM 565 NE2 HIS A 36 -1.558 10.447 -8.286 1.00 0.96 N ATOM 0 H HIS A 36 -2.260 7.338 -5.747 1.00 0.59 H new ATOM 0 HA HIS A 36 -3.775 9.530 -4.957 1.00 0.73 H new ATOM 0 HB2 HIS A 36 -4.330 7.382 -7.036 1.00 0.84 H new ATOM 0 HB3 HIS A 36 -5.204 8.897 -6.920 1.00 0.84 H new ATOM 0 HD2 HIS A 36 -2.046 10.239 -6.138 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -1.810 10.004 -10.373 1.00 1.02 H new ATOM 0 HE2 HIS A 36 -0.791 11.120 -8.295 1.00 0.96 H new ATOM 573 N ALA A 37 -5.386 6.666 -4.493 1.00 0.68 N ATOM 574 CA ALA A 37 -6.515 6.043 -3.818 1.00 0.73 C ATOM 575 C ALA A 37 -6.501 6.322 -2.315 1.00 0.66 C ATOM 576 O ALA A 37 -7.551 6.561 -1.725 1.00 0.74 O ATOM 577 CB ALA A 37 -6.523 4.537 -4.088 1.00 0.76 C ATOM 0 H ALA A 37 -4.823 6.011 -5.036 1.00 0.68 H new ATOM 0 HA ALA A 37 -7.429 6.481 -4.220 1.00 0.73 H new ATOM 0 HB1 ALA A 37 -7.372 4.081 -3.578 1.00 0.76 H new ATOM 0 HB2 ALA A 37 -6.606 4.360 -5.160 1.00 0.76 H new ATOM 0 HB3 ALA A 37 -5.597 4.096 -3.718 1.00 0.76 H new ATOM 583 N LEU A 38 -5.325 6.278 -1.680 1.00 0.55 N ATOM 584 CA LEU A 38 -5.254 6.479 -0.240 1.00 0.52 C ATOM 585 C LEU A 38 -5.174 7.959 0.098 1.00 0.53 C ATOM 586 O LEU A 38 -5.674 8.398 1.131 1.00 0.55 O ATOM 587 CB LEU A 38 -4.056 5.753 0.341 1.00 0.48 C ATOM 588 CG LEU A 38 -3.963 4.272 -0.028 1.00 0.78 C ATOM 589 CD1 LEU A 38 -2.874 3.579 0.785 1.00 1.33 C ATOM 590 CD2 LEU A 38 -5.280 3.529 0.133 1.00 1.44 C ATOM 0 H LEU A 38 -4.428 6.108 -2.135 1.00 0.55 H new ATOM 0 HA LEU A 38 -6.164 6.070 0.200 1.00 0.52 H new ATOM 0 HB2 LEU A 38 -3.148 6.254 0.006 1.00 0.48 H new ATOM 0 HB3 LEU A 38 -4.087 5.841 1.427 1.00 0.48 H new ATOM 0 HG LEU A 38 -3.707 4.241 -1.087 1.00 0.78 H new ATOM 0 HD11 LEU A 38 -2.826 2.526 0.506 1.00 1.33 H new ATOM 0 HD12 LEU A 38 -1.913 4.052 0.584 1.00 1.33 H new ATOM 0 HD13 LEU A 38 -3.104 3.663 1.847 1.00 1.33 H new ATOM 0 HD21 LEU A 38 -5.144 2.484 -0.145 1.00 1.44 H new ATOM 0 HD22 LEU A 38 -5.607 3.589 1.171 1.00 1.44 H new ATOM 0 HD23 LEU A 38 -6.034 3.981 -0.511 1.00 1.44 H new ATOM 602 N SER A 39 -4.484 8.699 -0.763 1.00 0.59 N ATOM 603 CA SER A 39 -3.882 9.988 -0.511 1.00 0.65 C ATOM 604 C SER A 39 -2.840 9.854 0.602 1.00 0.64 C ATOM 605 O SER A 39 -2.965 10.396 1.698 1.00 0.77 O ATOM 606 CB SER A 39 -4.892 11.138 -0.460 1.00 0.75 C ATOM 607 OG SER A 39 -5.752 11.090 0.662 1.00 1.63 O ATOM 0 H SER A 39 -4.324 8.385 -1.720 1.00 0.59 H new ATOM 0 HA SER A 39 -3.302 10.324 -1.371 1.00 0.65 H new ATOM 0 HB2 SER A 39 -4.351 12.084 -0.452 1.00 0.75 H new ATOM 0 HB3 SER A 39 -5.494 11.122 -1.369 1.00 0.75 H new ATOM 0 HG SER A 39 -5.751 10.184 1.036 1.00 1.63 H new ATOM 613 N LEU A 40 -1.796 9.082 0.279 1.00 0.66 N ATOM 614 CA LEU A 40 -0.574 8.941 1.055 1.00 0.70 C ATOM 615 C LEU A 40 0.622 9.478 0.278 1.00 0.62 C ATOM 616 O LEU A 40 0.504 9.865 -0.881 1.00 0.89 O ATOM 617 CB LEU A 40 -0.363 7.473 1.452 1.00 0.73 C ATOM 618 CG LEU A 40 -0.784 7.278 2.908 1.00 0.83 C ATOM 619 CD1 LEU A 40 -0.910 5.787 3.211 1.00 1.06 C ATOM 620 CD2 LEU A 40 0.229 7.901 3.880 1.00 1.02 C ATOM 0 H LEU A 40 -1.787 8.516 -0.570 1.00 0.66 H new ATOM 0 HA LEU A 40 -0.669 9.530 1.967 1.00 0.70 H new ATOM 0 HB2 LEU A 40 -0.947 6.821 0.802 1.00 0.73 H new ATOM 0 HB3 LEU A 40 0.684 7.196 1.324 1.00 0.73 H new ATOM 0 HG LEU A 40 -1.743 7.777 3.045 1.00 0.83 H new ATOM 0 HD11 LEU A 40 -1.210 5.651 4.250 1.00 1.06 H new ATOM 0 HD12 LEU A 40 -1.660 5.345 2.556 1.00 1.06 H new ATOM 0 HD13 LEU A 40 0.050 5.299 3.044 1.00 1.06 H new ATOM 0 HD21 LEU A 40 -0.105 7.742 4.905 1.00 1.02 H new ATOM 0 HD22 LEU A 40 1.203 7.433 3.739 1.00 1.02 H new ATOM 0 HD23 LEU A 40 0.309 8.971 3.686 1.00 1.02 H new ATOM 632 N THR A 41 1.779 9.503 0.945 1.00 0.59 N ATOM 633 CA THR A 41 2.942 10.274 0.529 1.00 0.67 C ATOM 634 C THR A 41 4.086 9.340 0.116 1.00 0.80 C ATOM 635 O THR A 41 5.248 9.591 0.425 1.00 1.22 O ATOM 636 CB THR A 41 3.279 11.296 1.637 1.00 1.15 C ATOM 637 OG1 THR A 41 4.314 12.167 1.234 1.00 1.97 O ATOM 638 CG2 THR A 41 3.653 10.647 2.976 1.00 1.18 C ATOM 0 H THR A 41 1.931 8.976 1.805 1.00 0.59 H new ATOM 0 HA THR A 41 2.740 10.858 -0.369 1.00 0.67 H new ATOM 0 HB THR A 41 2.361 11.862 1.794 1.00 1.15 H new ATOM 0 HG1 THR A 41 5.022 11.652 0.794 1.00 1.97 H new ATOM 0 HG21 THR A 41 3.877 11.424 3.707 1.00 1.18 H new ATOM 0 HG22 THR A 41 2.819 10.043 3.333 1.00 1.18 H new ATOM 0 HG23 THR A 41 4.529 10.013 2.841 1.00 1.18 H new ATOM 646 N GLU A 42 3.749 8.254 -0.596 1.00 0.66 N ATOM 647 CA GLU A 42 4.629 7.462 -1.454 1.00 0.85 C ATOM 648 C GLU A 42 5.598 6.593 -0.647 1.00 0.85 C ATOM 649 O GLU A 42 5.540 5.361 -0.684 1.00 0.80 O ATOM 650 CB GLU A 42 5.284 8.421 -2.477 1.00 1.25 C ATOM 651 CG GLU A 42 6.159 7.807 -3.577 1.00 1.78 C ATOM 652 CD GLU A 42 5.409 6.931 -4.574 1.00 1.94 C ATOM 653 OE1 GLU A 42 4.186 6.757 -4.424 1.00 3.38 O ATOM 654 OE2 GLU A 42 6.122 6.295 -5.387 1.00 2.56 O ATOM 0 H GLU A 42 2.797 7.887 -0.584 1.00 0.66 H new ATOM 0 HA GLU A 42 4.063 6.721 -2.019 1.00 0.85 H new ATOM 0 HB2 GLU A 42 4.489 8.989 -2.960 1.00 1.25 H new ATOM 0 HB3 GLU A 42 5.894 9.135 -1.923 1.00 1.25 H new ATOM 0 HG2 GLU A 42 6.653 8.612 -4.121 1.00 1.78 H new ATOM 0 HG3 GLU A 42 6.943 7.211 -3.109 1.00 1.78 H new ATOM 661 N ARG A 43 6.471 7.227 0.124 1.00 0.98 N ATOM 662 CA ARG A 43 7.408 6.566 1.024 1.00 1.04 C ATOM 663 C ARG A 43 6.615 5.612 1.924 1.00 0.84 C ATOM 664 O ARG A 43 6.926 4.425 2.004 1.00 0.74 O ATOM 665 CB ARG A 43 8.206 7.621 1.803 1.00 1.25 C ATOM 666 CG ARG A 43 8.788 7.123 3.136 1.00 2.72 C ATOM 667 CD ARG A 43 9.652 8.195 3.815 1.00 3.30 C ATOM 668 NE ARG A 43 10.866 8.500 3.036 1.00 3.65 N ATOM 669 CZ ARG A 43 11.813 9.382 3.399 1.00 4.50 C ATOM 670 NH1 ARG A 43 11.690 10.055 4.549 1.00 5.14 N ATOM 671 NH2 ARG A 43 12.876 9.588 2.614 1.00 5.49 N ATOM 0 H ARG A 43 6.550 8.244 0.142 1.00 0.98 H new ATOM 0 HA ARG A 43 8.141 5.973 0.478 1.00 1.04 H new ATOM 0 HB2 ARG A 43 9.022 7.978 1.175 1.00 1.25 H new ATOM 0 HB3 ARG A 43 7.559 8.476 2.000 1.00 1.25 H new ATOM 0 HG2 ARG A 43 7.975 6.835 3.803 1.00 2.72 H new ATOM 0 HG3 ARG A 43 9.388 6.230 2.960 1.00 2.72 H new ATOM 0 HD2 ARG A 43 9.066 9.105 3.944 1.00 3.30 H new ATOM 0 HD3 ARG A 43 9.936 7.855 4.811 1.00 3.30 H new ATOM 0 HE ARG A 43 10.997 8.004 2.154 1.00 3.65 H new ATOM 0 HH11 ARG A 43 10.879 9.898 5.148 1.00 5.14 H new ATOM 0 HH12 ARG A 43 12.407 10.725 4.827 1.00 5.14 H new ATOM 0 HH21 ARG A 43 12.970 9.075 1.737 1.00 5.49 H new ATOM 0 HH22 ARG A 43 13.593 10.258 2.892 1.00 5.49 H new ATOM 685 N GLN A 44 5.559 6.135 2.556 1.00 0.82 N ATOM 686 CA GLN A 44 4.669 5.384 3.428 1.00 0.71 C ATOM 687 C GLN A 44 4.222 4.063 2.796 1.00 0.54 C ATOM 688 O GLN A 44 4.224 3.038 3.464 1.00 0.46 O ATOM 689 CB GLN A 44 3.452 6.254 3.787 1.00 0.70 C ATOM 690 CG GLN A 44 3.419 6.689 5.261 1.00 1.09 C ATOM 691 CD GLN A 44 4.378 7.834 5.541 1.00 1.11 C ATOM 692 OE1 GLN A 44 3.974 8.989 5.676 1.00 2.44 O ATOM 693 NE2 GLN A 44 5.667 7.535 5.630 1.00 2.01 N ATOM 0 H GLN A 44 5.299 7.117 2.469 1.00 0.82 H new ATOM 0 HA GLN A 44 5.218 5.129 4.335 1.00 0.71 H new ATOM 0 HB2 GLN A 44 3.452 7.142 3.155 1.00 0.70 H new ATOM 0 HB3 GLN A 44 2.541 5.701 3.560 1.00 0.70 H new ATOM 0 HG2 GLN A 44 2.406 6.992 5.526 1.00 1.09 H new ATOM 0 HG3 GLN A 44 3.674 5.840 5.895 1.00 1.09 H new ATOM 0 HE21 GLN A 44 5.976 6.570 5.514 1.00 2.01 H new ATOM 0 HE22 GLN A 44 6.350 8.270 5.814 1.00 2.01 H new ATOM 702 N ILE A 45 3.822 4.075 1.525 1.00 0.55 N ATOM 703 CA ILE A 45 3.226 2.907 0.883 1.00 0.48 C ATOM 704 C ILE A 45 4.286 1.808 0.773 1.00 0.50 C ATOM 705 O ILE A 45 4.068 0.680 1.209 1.00 0.50 O ATOM 706 CB ILE A 45 2.619 3.325 -0.469 1.00 0.54 C ATOM 707 CG1 ILE A 45 1.527 4.379 -0.216 1.00 0.69 C ATOM 708 CG2 ILE A 45 2.029 2.138 -1.253 1.00 0.52 C ATOM 709 CD1 ILE A 45 1.178 5.134 -1.491 1.00 1.76 C ATOM 0 H ILE A 45 3.902 4.889 0.916 1.00 0.55 H new ATOM 0 HA ILE A 45 2.407 2.497 1.474 1.00 0.48 H new ATOM 0 HB ILE A 45 3.422 3.735 -1.082 1.00 0.54 H new ATOM 0 HG12 ILE A 45 0.634 3.893 0.177 1.00 0.69 H new ATOM 0 HG13 ILE A 45 1.867 5.083 0.544 1.00 0.69 H new ATOM 0 HG21 ILE A 45 1.616 2.494 -2.197 1.00 0.52 H new ATOM 0 HG22 ILE A 45 2.813 1.408 -1.453 1.00 0.52 H new ATOM 0 HG23 ILE A 45 1.239 1.670 -0.665 1.00 0.52 H new ATOM 0 HD11 ILE A 45 0.404 5.871 -1.277 1.00 1.76 H new ATOM 0 HD12 ILE A 45 2.066 5.640 -1.869 1.00 1.76 H new ATOM 0 HD13 ILE A 45 0.814 4.432 -2.241 1.00 1.76 H new ATOM 721 N LYS A 46 5.451 2.152 0.216 1.00 0.57 N ATOM 722 CA LYS A 46 6.603 1.246 0.181 1.00 0.65 C ATOM 723 C LYS A 46 6.925 0.711 1.582 1.00 0.60 C ATOM 724 O LYS A 46 7.039 -0.501 1.768 1.00 0.63 O ATOM 725 CB LYS A 46 7.837 1.919 -0.453 1.00 0.82 C ATOM 726 CG LYS A 46 9.068 0.994 -0.436 1.00 1.15 C ATOM 727 CD LYS A 46 10.290 1.593 -1.151 1.00 1.68 C ATOM 728 CE LYS A 46 10.126 1.629 -2.681 1.00 2.82 C ATOM 729 NZ LYS A 46 11.377 2.018 -3.369 1.00 4.11 N ATOM 0 H LYS A 46 5.622 3.058 -0.220 1.00 0.57 H new ATOM 0 HA LYS A 46 6.334 0.399 -0.450 1.00 0.65 H new ATOM 0 HB2 LYS A 46 7.609 2.201 -1.481 1.00 0.82 H new ATOM 0 HB3 LYS A 46 8.066 2.838 0.086 1.00 0.82 H new ATOM 0 HG2 LYS A 46 9.333 0.773 0.598 1.00 1.15 H new ATOM 0 HG3 LYS A 46 8.808 0.046 -0.908 1.00 1.15 H new ATOM 0 HD2 LYS A 46 10.460 2.605 -0.784 1.00 1.68 H new ATOM 0 HD3 LYS A 46 11.175 1.010 -0.898 1.00 1.68 H new ATOM 0 HE2 LYS A 46 9.810 0.647 -3.034 1.00 2.82 H new ATOM 0 HE3 LYS A 46 9.335 2.332 -2.943 1.00 2.82 H new ATOM 0 HZ1 LYS A 46 11.219 2.029 -4.397 1.00 4.11 H new ATOM 0 HZ2 LYS A 46 11.667 2.966 -3.053 1.00 4.11 H new ATOM 0 HZ3 LYS A 46 12.126 1.333 -3.141 1.00 4.11 H new ATOM 743 N ILE A 47 7.114 1.610 2.550 1.00 0.58 N ATOM 744 CA ILE A 47 7.483 1.238 3.913 1.00 0.56 C ATOM 745 C ILE A 47 6.449 0.261 4.483 1.00 0.55 C ATOM 746 O ILE A 47 6.811 -0.835 4.904 1.00 0.52 O ATOM 747 CB ILE A 47 7.740 2.507 4.753 1.00 0.60 C ATOM 748 CG1 ILE A 47 9.223 2.926 4.695 1.00 0.60 C ATOM 749 CG2 ILE A 47 7.374 2.362 6.236 1.00 0.69 C ATOM 750 CD1 ILE A 47 9.798 3.085 3.284 1.00 1.08 C ATOM 0 H ILE A 47 7.015 2.615 2.409 1.00 0.58 H new ATOM 0 HA ILE A 47 8.427 0.693 3.934 1.00 0.56 H new ATOM 0 HB ILE A 47 7.091 3.259 4.304 1.00 0.60 H new ATOM 0 HG12 ILE A 47 9.339 3.871 5.226 1.00 0.60 H new ATOM 0 HG13 ILE A 47 9.815 2.184 5.231 1.00 0.60 H new ATOM 0 HG21 ILE A 47 7.584 3.297 6.756 1.00 0.69 H new ATOM 0 HG22 ILE A 47 6.314 2.127 6.328 1.00 0.69 H new ATOM 0 HG23 ILE A 47 7.964 1.560 6.679 1.00 0.69 H new ATOM 0 HD11 ILE A 47 10.845 3.381 3.349 1.00 1.08 H new ATOM 0 HD12 ILE A 47 9.721 2.137 2.751 1.00 1.08 H new ATOM 0 HD13 ILE A 47 9.237 3.850 2.747 1.00 1.08 H new ATOM 762 N TRP A 48 5.164 0.612 4.433 1.00 0.60 N ATOM 763 CA TRP A 48 4.077 -0.265 4.837 1.00 0.53 C ATOM 764 C TRP A 48 4.206 -1.618 4.144 1.00 0.50 C ATOM 765 O TRP A 48 4.170 -2.646 4.807 1.00 0.49 O ATOM 766 CB TRP A 48 2.731 0.380 4.514 1.00 0.48 C ATOM 767 CG TRP A 48 1.553 -0.273 5.164 1.00 0.47 C ATOM 768 CD1 TRP A 48 0.954 0.168 6.290 1.00 0.48 C ATOM 769 CD2 TRP A 48 0.805 -1.464 4.763 1.00 0.49 C ATOM 770 NE1 TRP A 48 -0.138 -0.617 6.570 1.00 0.57 N ATOM 771 CE2 TRP A 48 -0.277 -1.652 5.675 1.00 0.55 C ATOM 772 CE3 TRP A 48 0.923 -2.404 3.722 1.00 0.56 C ATOM 773 CZ2 TRP A 48 -1.204 -2.699 5.546 1.00 0.66 C ATOM 774 CZ3 TRP A 48 0.052 -3.504 3.651 1.00 0.63 C ATOM 775 CH2 TRP A 48 -1.070 -3.597 4.484 1.00 0.57 C ATOM 0 H TRP A 48 4.850 1.526 4.106 1.00 0.60 H new ATOM 0 HA TRP A 48 4.133 -0.423 5.914 1.00 0.53 H new ATOM 0 HB2 TRP A 48 2.763 1.426 4.818 1.00 0.48 H new ATOM 0 HB3 TRP A 48 2.587 0.366 3.434 1.00 0.48 H new ATOM 0 HD1 TRP A 48 1.283 1.010 6.881 1.00 0.48 H new ATOM 0 HE1 TRP A 48 -0.772 -0.451 7.351 1.00 0.57 H new ATOM 0 HE3 TRP A 48 1.690 -2.279 2.972 1.00 0.56 H new ATOM 0 HZ2 TRP A 48 -2.009 -2.809 6.258 1.00 0.66 H new ATOM 0 HZ3 TRP A 48 0.251 -4.293 2.941 1.00 0.63 H new ATOM 0 HH2 TRP A 48 -1.821 -4.353 4.308 1.00 0.57 H new ATOM 786 N PHE A 49 4.370 -1.629 2.818 1.00 0.51 N ATOM 787 CA PHE A 49 4.540 -2.864 2.062 1.00 0.54 C ATOM 788 C PHE A 49 5.682 -3.706 2.632 1.00 0.64 C ATOM 789 O PHE A 49 5.503 -4.907 2.828 1.00 0.83 O ATOM 790 CB PHE A 49 4.707 -2.584 0.557 1.00 0.63 C ATOM 791 CG PHE A 49 3.414 -2.703 -0.233 1.00 0.63 C ATOM 792 CD1 PHE A 49 2.250 -2.060 0.225 1.00 0.82 C ATOM 793 CD2 PHE A 49 3.333 -3.575 -1.336 1.00 1.02 C ATOM 794 CE1 PHE A 49 0.995 -2.422 -0.294 1.00 0.86 C ATOM 795 CE2 PHE A 49 2.079 -3.914 -1.875 1.00 1.02 C ATOM 796 CZ PHE A 49 0.909 -3.359 -1.334 1.00 0.70 C ATOM 0 H PHE A 49 4.388 -0.785 2.245 1.00 0.51 H new ATOM 0 HA PHE A 49 3.629 -3.454 2.168 1.00 0.54 H new ATOM 0 HB2 PHE A 49 5.112 -1.580 0.426 1.00 0.63 H new ATOM 0 HB3 PHE A 49 5.439 -3.279 0.146 1.00 0.63 H new ATOM 0 HD1 PHE A 49 2.321 -1.287 0.976 1.00 0.82 H new ATOM 0 HD2 PHE A 49 4.234 -3.984 -1.768 1.00 1.02 H new ATOM 0 HE1 PHE A 49 0.096 -1.978 0.108 1.00 0.86 H new ATOM 0 HE2 PHE A 49 2.016 -4.602 -2.705 1.00 1.02 H new ATOM 0 HZ PHE A 49 -0.057 -3.653 -1.718 1.00 0.70 H new ATOM 806 N GLN A 50 6.842 -3.105 2.907 1.00 0.60 N ATOM 807 CA GLN A 50 7.953 -3.812 3.537 1.00 0.70 C ATOM 808 C GLN A 50 7.515 -4.396 4.884 1.00 0.68 C ATOM 809 O GLN A 50 7.636 -5.599 5.120 1.00 0.80 O ATOM 810 CB GLN A 50 9.146 -2.863 3.717 1.00 0.81 C ATOM 811 CG GLN A 50 10.401 -3.602 4.197 1.00 1.19 C ATOM 812 CD GLN A 50 11.528 -2.618 4.489 1.00 2.32 C ATOM 813 OE1 GLN A 50 11.718 -2.209 5.629 1.00 3.82 O ATOM 814 NE2 GLN A 50 12.278 -2.221 3.466 1.00 2.98 N ATOM 0 H GLN A 50 7.034 -2.125 2.701 1.00 0.60 H new ATOM 0 HA GLN A 50 8.261 -4.635 2.892 1.00 0.70 H new ATOM 0 HB2 GLN A 50 9.358 -2.364 2.771 1.00 0.81 H new ATOM 0 HB3 GLN A 50 8.886 -2.086 4.436 1.00 0.81 H new ATOM 0 HG2 GLN A 50 10.170 -4.175 5.095 1.00 1.19 H new ATOM 0 HG3 GLN A 50 10.722 -4.315 3.438 1.00 1.19 H new ATOM 0 HE21 GLN A 50 12.094 -2.580 2.529 1.00 2.98 H new ATOM 0 HE22 GLN A 50 13.037 -1.557 3.618 1.00 2.98 H new ATOM 823 N ASN A 51 7.021 -3.528 5.771 1.00 0.61 N ATOM 824 CA ASN A 51 6.645 -3.901 7.130 1.00 0.65 C ATOM 825 C ASN A 51 5.671 -5.078 7.098 1.00 0.61 C ATOM 826 O ASN A 51 5.830 -6.074 7.803 1.00 0.68 O ATOM 827 CB ASN A 51 6.017 -2.724 7.906 1.00 0.71 C ATOM 828 CG ASN A 51 6.742 -1.381 7.812 1.00 0.84 C ATOM 829 OD1 ASN A 51 6.115 -0.329 7.895 1.00 2.01 O ATOM 830 ND2 ASN A 51 8.062 -1.387 7.649 1.00 0.93 N ATOM 0 H ASN A 51 6.871 -2.541 5.561 1.00 0.61 H new ATOM 0 HA ASN A 51 7.558 -4.189 7.652 1.00 0.65 H new ATOM 0 HB2 ASN A 51 4.996 -2.586 7.550 1.00 0.71 H new ATOM 0 HB3 ASN A 51 5.953 -3.004 8.957 1.00 0.71 H new ATOM 0 HD21 ASN A 51 8.573 -0.506 7.591 1.00 0.93 H new ATOM 0 HD22 ASN A 51 8.564 -2.273 7.582 1.00 0.93 H new ATOM 837 N ARG A 52 4.646 -4.952 6.258 1.00 0.54 N ATOM 838 CA ARG A 52 3.589 -5.929 6.147 1.00 0.60 C ATOM 839 C ARG A 52 4.111 -7.191 5.472 1.00 0.63 C ATOM 840 O ARG A 52 3.729 -8.272 5.889 1.00 1.44 O ATOM 841 CB ARG A 52 2.353 -5.323 5.464 1.00 0.87 C ATOM 842 CG ARG A 52 1.076 -5.689 6.221 1.00 1.75 C ATOM 843 CD ARG A 52 0.576 -7.124 6.081 1.00 0.83 C ATOM 844 NE ARG A 52 -0.153 -7.271 4.816 1.00 1.43 N ATOM 845 CZ ARG A 52 -1.395 -7.765 4.677 1.00 2.11 C ATOM 846 NH1 ARG A 52 -2.043 -8.347 5.687 1.00 2.20 N ATOM 847 NH2 ARG A 52 -2.030 -7.665 3.514 1.00 3.56 N ATOM 0 H ARG A 52 4.534 -4.155 5.632 1.00 0.54 H new ATOM 0 HA ARG A 52 3.257 -6.227 7.142 1.00 0.60 H new ATOM 0 HB2 ARG A 52 2.454 -4.239 5.416 1.00 0.87 H new ATOM 0 HB3 ARG A 52 2.287 -5.682 4.437 1.00 0.87 H new ATOM 0 HG2 ARG A 52 1.241 -5.489 7.280 1.00 1.75 H new ATOM 0 HG3 ARG A 52 0.282 -5.020 5.890 1.00 1.75 H new ATOM 0 HD2 ARG A 52 1.417 -7.817 6.110 1.00 0.83 H new ATOM 0 HD3 ARG A 52 -0.074 -7.376 6.918 1.00 0.83 H new ATOM 0 HE ARG A 52 0.326 -6.972 3.966 1.00 1.43 H new ATOM 0 HH11 ARG A 52 -1.596 -8.428 6.600 1.00 2.20 H new ATOM 0 HH12 ARG A 52 -2.985 -8.711 5.546 1.00 2.20 H new ATOM 0 HH21 ARG A 52 -1.575 -7.212 2.722 1.00 3.56 H new ATOM 0 HH22 ARG A 52 -2.973 -8.042 3.414 1.00 3.56 H new ATOM 861 N ARG A 53 4.993 -7.107 4.470 1.00 0.58 N ATOM 862 CA ARG A 53 5.637 -8.306 3.935 1.00 0.67 C ATOM 863 C ARG A 53 6.331 -9.079 5.058 1.00 0.66 C ATOM 864 O ARG A 53 6.190 -10.300 5.154 1.00 0.81 O ATOM 865 CB ARG A 53 6.650 -7.957 2.836 1.00 0.91 C ATOM 866 CG ARG A 53 5.986 -7.770 1.473 1.00 1.23 C ATOM 867 CD ARG A 53 6.905 -6.910 0.598 1.00 1.80 C ATOM 868 NE ARG A 53 6.786 -7.224 -0.828 1.00 1.77 N ATOM 869 CZ ARG A 53 5.717 -7.007 -1.610 1.00 2.27 C ATOM 870 NH1 ARG A 53 4.568 -6.552 -1.105 1.00 2.49 N ATOM 871 NH2 ARG A 53 5.784 -7.252 -2.919 1.00 3.43 N ATOM 0 H ARG A 53 5.272 -6.235 4.021 1.00 0.58 H new ATOM 0 HA ARG A 53 4.861 -8.931 3.493 1.00 0.67 H new ATOM 0 HB2 ARG A 53 7.178 -7.043 3.109 1.00 0.91 H new ATOM 0 HB3 ARG A 53 7.396 -8.748 2.768 1.00 0.91 H new ATOM 0 HG2 ARG A 53 5.810 -8.737 1.002 1.00 1.23 H new ATOM 0 HG3 ARG A 53 5.014 -7.290 1.588 1.00 1.23 H new ATOM 0 HD2 ARG A 53 6.668 -5.858 0.755 1.00 1.80 H new ATOM 0 HD3 ARG A 53 7.939 -7.055 0.912 1.00 1.80 H new ATOM 0 HE ARG A 53 7.599 -7.651 -1.272 1.00 1.77 H new ATOM 0 HH11 ARG A 53 4.490 -6.362 -0.106 1.00 2.49 H new ATOM 0 HH12 ARG A 53 3.768 -6.394 -1.718 1.00 2.49 H new ATOM 0 HH21 ARG A 53 6.649 -7.605 -3.328 1.00 3.43 H new ATOM 0 HH22 ARG A 53 4.970 -7.086 -3.511 1.00 3.43 H new ATOM 885 N MET A 54 7.070 -8.370 5.915 1.00 0.61 N ATOM 886 CA MET A 54 7.713 -8.996 7.059 1.00 0.68 C ATOM 887 C MET A 54 6.659 -9.682 7.931 1.00 0.77 C ATOM 888 O MET A 54 6.717 -10.891 8.155 1.00 1.14 O ATOM 889 CB MET A 54 8.511 -7.949 7.850 1.00 0.72 C ATOM 890 CG MET A 54 9.601 -8.604 8.705 1.00 1.10 C ATOM 891 SD MET A 54 10.451 -7.500 9.865 1.00 2.37 S ATOM 892 CE MET A 54 11.168 -6.278 8.743 1.00 2.48 C ATOM 0 H MET A 54 7.234 -7.367 5.834 1.00 0.61 H new ATOM 0 HA MET A 54 8.414 -9.757 6.717 1.00 0.68 H new ATOM 0 HB2 MET A 54 8.966 -7.239 7.160 1.00 0.72 H new ATOM 0 HB3 MET A 54 7.835 -7.383 8.491 1.00 0.72 H new ATOM 0 HG2 MET A 54 9.153 -9.421 9.270 1.00 1.10 H new ATOM 0 HG3 MET A 54 10.344 -9.046 8.040 1.00 1.10 H new ATOM 0 HE1 MET A 54 11.793 -5.587 9.309 1.00 2.48 H new ATOM 0 HE2 MET A 54 11.774 -6.785 7.992 1.00 2.48 H new ATOM 0 HE3 MET A 54 10.369 -5.724 8.250 1.00 2.48 H new ATOM 902 N LYS A 55 5.685 -8.904 8.415 1.00 0.64 N ATOM 903 CA LYS A 55 4.691 -9.435 9.343 1.00 0.81 C ATOM 904 C LYS A 55 3.837 -10.537 8.698 1.00 0.89 C ATOM 905 O LYS A 55 3.397 -11.460 9.373 1.00 1.21 O ATOM 906 CB LYS A 55 3.815 -8.286 9.868 1.00 0.90 C ATOM 907 CG LYS A 55 2.865 -8.773 10.972 1.00 1.84 C ATOM 908 CD LYS A 55 2.028 -7.626 11.561 1.00 2.25 C ATOM 909 CE LYS A 55 0.768 -8.155 12.266 1.00 3.39 C ATOM 910 NZ LYS A 55 1.066 -9.067 13.390 1.00 4.21 N ATOM 0 H LYS A 55 5.567 -7.918 8.181 1.00 0.64 H new ATOM 0 HA LYS A 55 5.213 -9.897 10.181 1.00 0.81 H new ATOM 0 HB2 LYS A 55 4.450 -7.489 10.256 1.00 0.90 H new ATOM 0 HB3 LYS A 55 3.236 -7.862 9.047 1.00 0.90 H new ATOM 0 HG2 LYS A 55 2.200 -9.536 10.567 1.00 1.84 H new ATOM 0 HG3 LYS A 55 3.444 -9.244 11.766 1.00 1.84 H new ATOM 0 HD2 LYS A 55 2.632 -7.059 12.269 1.00 2.25 H new ATOM 0 HD3 LYS A 55 1.740 -6.938 10.766 1.00 2.25 H new ATOM 0 HE2 LYS A 55 0.186 -7.311 12.637 1.00 3.39 H new ATOM 0 HE3 LYS A 55 0.145 -8.677 11.539 1.00 3.39 H new ATOM 0 HZ1 LYS A 55 0.177 -9.361 13.843 1.00 4.21 H new ATOM 0 HZ2 LYS A 55 1.567 -9.906 13.033 1.00 4.21 H new ATOM 0 HZ3 LYS A 55 1.664 -8.577 14.086 1.00 4.21 H new ATOM 924 N TRP A 56 3.689 -10.498 7.378 1.00 0.74 N ATOM 925 CA TRP A 56 2.986 -11.494 6.589 1.00 0.86 C ATOM 926 C TRP A 56 3.759 -12.791 6.675 1.00 1.08 C ATOM 927 O TRP A 56 3.233 -13.807 7.127 1.00 1.28 O ATOM 928 CB TRP A 56 2.861 -10.989 5.148 1.00 0.75 C ATOM 929 CG TRP A 56 2.483 -11.941 4.067 1.00 0.94 C ATOM 930 CD1 TRP A 56 1.260 -12.480 3.912 1.00 1.08 C ATOM 931 CD2 TRP A 56 3.282 -12.423 2.947 1.00 1.14 C ATOM 932 NE1 TRP A 56 1.226 -13.233 2.755 1.00 1.31 N ATOM 933 CE2 TRP A 56 2.454 -13.240 2.122 1.00 1.37 C ATOM 934 CE3 TRP A 56 4.629 -12.271 2.557 1.00 1.24 C ATOM 935 CZ2 TRP A 56 2.938 -13.878 0.970 1.00 1.64 C ATOM 936 CZ3 TRP A 56 5.132 -12.925 1.417 1.00 1.55 C ATOM 937 CH2 TRP A 56 4.289 -13.721 0.620 1.00 1.72 C ATOM 0 H TRP A 56 4.071 -9.742 6.810 1.00 0.74 H new ATOM 0 HA TRP A 56 1.978 -11.668 6.965 1.00 0.86 H new ATOM 0 HB2 TRP A 56 2.125 -10.185 5.147 1.00 0.75 H new ATOM 0 HB3 TRP A 56 3.818 -10.546 4.873 1.00 0.75 H new ATOM 0 HD1 TRP A 56 0.430 -12.344 4.590 1.00 1.08 H new ATOM 0 HE1 TRP A 56 0.399 -13.722 2.411 1.00 1.31 H new ATOM 0 HE3 TRP A 56 5.284 -11.643 3.142 1.00 1.24 H new ATOM 0 HZ2 TRP A 56 2.281 -14.481 0.361 1.00 1.64 H new ATOM 0 HZ3 TRP A 56 6.173 -12.815 1.152 1.00 1.55 H new ATOM 0 HH2 TRP A 56 4.680 -14.211 -0.260 1.00 1.72 H new