USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 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 7 THR OG1 : rot 142:sc= 1.78 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 1.02 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 167:sc= 1.21 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 130:sc= 1.01 USER MOD Single : A 1 MET CE :methyl -150:sc= -0.0903 (180deg=-0.673) USER MOD Single : A 1 MET N :NH3+ 180:sc= 2.21 (180deg=2.21) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 11 LYS NZ :NH3+ -144:sc= 1.21 (180deg=0.166!) USER MOD Single : A 14 THR OG1 : rot -74:sc= 0.36 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0552 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.191 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 27 LYS NZ :NH3+ -158:sc= 2 (180deg=0.805) USER MOD Single : A 29 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.265) USER MOD Single : A 31 GLN : amide:sc= -0.0255 X(o=-0.025,f=-0.025) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0161 K(o=-0.016,f=-0.87) USER MOD Single : A 41 GLN : amide:sc= 0.691 K(o=0.69,f=-1.2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.109 K(o=-0.11,f=-1.3) USER MOD Single : A 55 THR OG1 : rot -32:sc= 1.29 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.308 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0049 X(o=-0.0049,f=-0.085) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 154:sc= -0.25 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.901 -7.728 -5.242 1.00 9.67 N ATOM 2 CA MET A 1 11.099 -7.994 -3.767 1.00 10.38 C ATOM 3 C MET A 1 9.746 -8.145 -3.005 1.00 9.62 C ATOM 4 O MET A 1 8.716 -7.601 -3.444 1.00 9.62 O ATOM 5 CB MET A 1 11.949 -6.854 -3.152 1.00 13.77 C ATOM 6 CG MET A 1 11.235 -5.437 -3.059 1.00 16.29 C ATOM 7 SD MET A 1 12.329 -4.266 -2.059 1.00 17.17 S ATOM 8 CE MET A 1 10.981 -3.059 -1.939 1.00 16.11 C ATOM 0 H1 MET A 1 11.827 -7.635 -5.705 1.00 9.67 H new ATOM 0 H2 MET A 1 10.377 -8.518 -5.670 1.00 9.67 H new ATOM 0 H3 MET A 1 10.362 -6.847 -5.367 1.00 9.67 H new ATOM 0 HA MET A 1 11.623 -8.944 -3.662 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.254 -7.153 -2.149 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.859 -6.744 -3.743 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.065 -5.034 -4.057 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.258 -5.537 -2.585 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.397 -2.053 -1.880 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.344 -3.137 -2.820 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.391 -3.261 -1.045 1.00 16.11 H new ATOM 20 N GLN A 2 9.696 -8.870 -1.902 1.00 9.27 N ATOM 21 CA GLN A 2 8.464 -9.047 -1.104 1.00 9.07 C ATOM 22 C GLN A 2 8.139 -7.739 -0.364 1.00 8.72 C ATOM 23 O GLN A 2 9.075 -7.101 0.066 1.00 8.22 O ATOM 24 CB GLN A 2 8.642 -10.169 -0.095 1.00 14.46 C ATOM 25 CG GLN A 2 8.460 -11.553 -0.668 1.00 17.01 C ATOM 26 CD GLN A 2 8.555 -12.641 0.424 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.424 -12.591 1.283 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.751 -13.685 0.314 1.00 19.49 N ATOM 0 H GLN A 2 10.505 -9.361 -1.520 1.00 9.27 H new ATOM 0 HA GLN A 2 7.645 -9.304 -1.775 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.639 -10.096 0.340 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.929 -10.028 0.717 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.491 -11.617 -1.162 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.219 -11.734 -1.429 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.034 -13.702 -0.411 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.848 -14.473 0.954 1.00 19.49 H new ATOM 37 N ILE A 3 6.859 -7.362 -0.322 1.00 5.87 N ATOM 38 CA ILE A 3 6.293 -6.573 0.765 1.00 5.07 C ATOM 39 C ILE A 3 5.016 -7.331 1.165 1.00 4.01 C ATOM 40 O ILE A 3 4.376 -8.075 0.415 1.00 4.61 O ATOM 41 CB ILE A 3 5.979 -5.105 0.368 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.085 -4.950 -0.859 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.382 -4.327 0.219 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.560 -3.512 -0.994 1.00 10.83 C ATOM 0 H ILE A 3 6.184 -7.600 -1.049 1.00 5.87 H new ATOM 0 HA ILE A 3 7.005 -6.475 1.584 1.00 5.07 H new ATOM 0 HB ILE A 3 5.377 -4.659 1.160 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.644 -5.220 -1.755 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.244 -5.640 -0.788 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.195 -3.290 -0.060 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.917 -4.357 1.168 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.984 -4.807 -0.552 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.927 -3.437 -1.878 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.979 -3.252 -0.109 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.401 -2.825 -1.091 1.00 10.83 H new ATOM 56 N PHE A 4 4.553 -7.022 2.441 1.00 4.55 N ATOM 57 CA PHE A 4 3.377 -7.683 2.993 1.00 4.68 C ATOM 58 C PHE A 4 2.428 -6.616 3.337 1.00 5.30 C ATOM 59 O PHE A 4 2.825 -5.566 3.878 1.00 5.58 O ATOM 60 CB PHE A 4 3.737 -8.432 4.269 1.00 4.83 C ATOM 61 CG PHE A 4 4.658 -9.606 3.985 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.183 -10.888 3.589 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.023 -9.455 4.253 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.106 -11.900 3.344 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.967 -10.412 3.939 1.00 10.61 C ATOM 66 CZ PHE A 4 6.478 -11.657 3.420 1.00 8.90 C ATOM 0 H PHE A 4 4.987 -6.336 3.059 1.00 4.55 H new ATOM 0 HA PHE A 4 2.967 -8.394 2.276 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.221 -7.750 4.968 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.827 -8.790 4.751 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.124 -11.072 3.481 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.355 -8.544 4.729 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.755 -12.889 3.091 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.023 -10.232 4.077 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.176 -12.411 3.086 1.00 8.90 H new ATOM 76 N VAL A 5 1.150 -6.820 2.895 1.00 4.44 N ATOM 77 CA VAL A 5 0.089 -5.877 3.193 1.00 3.87 C ATOM 78 C VAL A 5 -0.790 -6.605 4.155 1.00 4.93 C ATOM 79 O VAL A 5 -1.243 -7.749 3.912 1.00 6.84 O ATOM 80 CB VAL A 5 -0.651 -5.366 1.964 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.430 -4.189 2.386 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.354 -4.933 0.915 1.00 9.13 C ATOM 0 H VAL A 5 0.858 -7.625 2.341 1.00 4.44 H new ATOM 0 HA VAL A 5 0.484 -4.954 3.617 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.293 -6.142 1.548 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.978 -3.790 1.532 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.134 -4.479 3.165 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.755 -3.426 2.773 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.174 -4.567 0.034 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.981 -4.138 1.318 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.978 -5.782 0.637 1.00 9.13 H new ATOM 92 N LYS A 6 -1.077 -5.920 5.308 1.00 6.04 N ATOM 93 CA LYS A 6 -2.069 -6.374 6.287 1.00 6.12 C ATOM 94 C LYS A 6 -3.392 -5.569 6.211 1.00 6.57 C ATOM 95 O LYS A 6 -3.405 -4.318 6.055 1.00 5.76 O ATOM 96 CB LYS A 6 -1.553 -6.129 7.692 1.00 7.45 C ATOM 97 CG LYS A 6 -0.265 -6.918 7.981 1.00 11.12 C ATOM 98 CD LYS A 6 -0.512 -8.401 8.307 1.00 14.54 C ATOM 99 CE LYS A 6 0.777 -9.223 8.409 1.00 18.84 C ATOM 100 NZ LYS A 6 0.349 -10.606 8.691 1.00 20.55 N ATOM 0 H LYS A 6 -0.619 -5.045 5.565 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.243 -7.427 6.064 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.363 -5.064 7.828 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.320 -6.411 8.414 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.395 -6.850 7.116 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.256 -6.453 8.817 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.056 -8.473 9.249 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.150 -8.834 7.537 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.348 -9.172 7.482 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.421 -8.843 9.202 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.152 -11.252 8.555 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.013 -10.672 9.673 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.421 -10.870 8.044 1.00 20.55 H new ATOM 114 N THR A 7 -4.522 -6.255 6.248 1.00 7.41 N ATOM 115 CA THR A 7 -5.845 -5.701 5.917 1.00 7.48 C ATOM 116 C THR A 7 -6.777 -5.696 7.109 1.00 8.75 C ATOM 117 O THR A 7 -6.574 -6.344 8.102 1.00 8.58 O ATOM 118 CB THR A 7 -6.564 -6.361 4.753 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.310 -7.497 5.139 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.548 -6.706 3.630 1.00 9.17 C ATOM 0 H THR A 7 -4.557 -7.239 6.515 1.00 7.41 H new ATOM 0 HA THR A 7 -5.605 -4.684 5.607 1.00 7.48 H new ATOM 0 HB THR A 7 -7.290 -5.644 4.370 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.148 -7.526 4.631 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.071 -7.179 2.799 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.066 -5.792 3.282 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.793 -7.389 4.020 1.00 9.17 H new ATOM 128 N LEU A 8 -7.865 -4.895 7.102 1.00 9.84 N ATOM 129 CA LEU A 8 -8.902 -4.895 8.100 1.00 14.15 C ATOM 130 C LEU A 8 -10.082 -5.749 7.750 1.00 17.37 C ATOM 131 O LEU A 8 -11.099 -5.782 8.473 1.00 17.01 O ATOM 132 CB LEU A 8 -9.449 -3.503 8.389 1.00 16.63 C ATOM 133 CG LEU A 8 -8.443 -2.548 9.001 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.083 -1.216 9.177 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.703 -3.095 10.314 1.00 18.59 C ATOM 0 H LEU A 8 -8.030 -4.212 6.363 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.396 -5.303 8.975 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.821 -3.072 7.460 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.301 -3.594 9.062 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.614 -2.448 8.301 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.366 -0.523 9.617 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.406 -0.837 8.208 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.946 -1.311 9.836 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.004 -2.342 10.678 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.442 -3.307 11.086 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.159 -4.008 10.071 1.00 18.59 H new ATOM 147 N THR A 9 -9.911 -6.638 6.729 1.00 18.33 N ATOM 148 CA THR A 9 -10.773 -7.726 6.394 1.00 19.24 C ATOM 149 C THR A 9 -10.084 -9.069 6.781 1.00 19.48 C ATOM 150 O THR A 9 -10.605 -10.124 6.427 1.00 23.14 O ATOM 151 CB THR A 9 -11.013 -7.832 4.885 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.804 -7.697 4.174 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.924 -6.719 4.401 1.00 19.70 C ATOM 0 H THR A 9 -9.108 -6.579 6.102 1.00 18.33 H new ATOM 0 HA THR A 9 -11.709 -7.548 6.923 1.00 19.24 H new ATOM 0 HB THR A 9 -11.464 -8.809 4.709 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.980 -7.769 3.213 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.079 -6.817 3.326 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.884 -6.786 4.913 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.465 -5.754 4.615 1.00 19.70 H new ATOM 161 N GLY A 10 -9.019 -9.054 7.534 1.00 19.43 N ATOM 162 CA GLY A 10 -8.341 -10.261 7.981 1.00 18.74 C ATOM 163 C GLY A 10 -7.397 -10.985 7.122 1.00 17.62 C ATOM 164 O GLY A 10 -6.982 -12.100 7.499 1.00 19.74 O ATOM 0 H GLY A 10 -8.583 -8.193 7.865 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.801 -10.000 8.891 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -9.118 -10.972 8.264 1.00 18.74 H new ATOM 168 N LYS A 11 -6.988 -10.364 6.042 1.00 13.56 N ATOM 169 CA LYS A 11 -6.037 -10.963 5.135 1.00 11.91 C ATOM 170 C LYS A 11 -4.621 -10.413 5.412 1.00 10.18 C ATOM 171 O LYS A 11 -4.385 -9.381 6.028 1.00 9.10 O ATOM 172 CB LYS A 11 -6.521 -10.602 3.723 1.00 13.43 C ATOM 173 CG LYS A 11 -7.974 -11.124 3.391 1.00 16.69 C ATOM 174 CD LYS A 11 -8.100 -11.432 1.878 1.00 17.92 C ATOM 175 CE LYS A 11 -9.475 -11.693 1.422 1.00 20.81 C ATOM 176 NZ LYS A 11 -9.519 -12.186 0.044 1.00 21.93 N ATOM 0 H LYS A 11 -7.303 -9.434 5.767 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.976 -12.045 5.255 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -6.500 -9.518 3.609 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -5.823 -11.013 2.994 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -8.187 -12.022 3.971 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -8.712 -10.375 3.680 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.697 -10.591 1.314 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.482 -12.299 1.644 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -9.942 -12.424 2.082 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -10.060 -10.777 1.497 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -10.359 -11.804 -0.435 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.663 -11.880 -0.462 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.566 -13.225 0.048 1.00 21.93 H new ATOM 190 N THR A 12 -3.636 -11.183 4.902 1.00 9.63 N ATOM 191 CA THR A 12 -2.304 -10.728 4.621 1.00 9.85 C ATOM 192 C THR A 12 -2.051 -11.062 3.168 1.00 11.66 C ATOM 193 O THR A 12 -2.354 -12.170 2.738 1.00 12.33 O ATOM 194 CB THR A 12 -1.217 -11.494 5.365 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.521 -11.262 6.692 1.00 10.91 O ATOM 196 CG2 THR A 12 0.152 -10.847 5.164 1.00 9.63 C ATOM 0 H THR A 12 -3.775 -12.168 4.675 1.00 9.63 H new ATOM 0 HA THR A 12 -2.256 -9.676 4.901 1.00 9.85 H new ATOM 0 HB THR A 12 -1.182 -12.534 5.041 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.540 -12.113 7.177 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.907 -11.416 5.707 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.398 -10.839 4.102 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.130 -9.824 5.539 1.00 9.63 H new ATOM 204 N ILE A 13 -1.483 -10.074 2.420 1.00 10.42 N ATOM 205 CA ILE A 13 -1.357 -10.183 1.023 1.00 11.84 C ATOM 206 C ILE A 13 0.135 -10.088 0.808 1.00 10.55 C ATOM 207 O ILE A 13 0.809 -9.313 1.455 1.00 11.92 O ATOM 208 CB ILE A 13 -2.010 -9.018 0.231 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.353 -8.614 0.908 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.935 -9.264 -1.276 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.179 -7.549 0.186 1.00 16.46 C ATOM 0 H ILE A 13 -1.117 -9.205 2.809 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.845 -11.093 0.675 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.448 -8.086 0.290 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.966 -9.509 1.015 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.135 -8.255 1.914 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.400 -8.432 -1.804 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.891 -9.349 -1.579 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.460 -10.188 -1.520 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.090 -7.351 0.751 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.597 -6.631 0.103 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.440 -7.905 -0.811 1.00 16.46 H new ATOM 223 N THR A 14 0.735 -11.047 0.034 1.00 9.39 N ATOM 224 CA THR A 14 2.175 -10.928 -0.300 1.00 9.63 C ATOM 225 C THR A 14 2.321 -10.314 -1.699 1.00 11.20 C ATOM 226 O THR A 14 1.812 -10.849 -2.698 1.00 11.63 O ATOM 227 CB THR A 14 2.859 -12.297 -0.295 1.00 10.38 C ATOM 228 OG1 THR A 14 2.869 -12.843 0.977 1.00 16.30 O ATOM 229 CG2 THR A 14 4.379 -12.118 -0.622 1.00 11.66 C ATOM 0 H THR A 14 0.265 -11.867 -0.349 1.00 9.39 H new ATOM 0 HA THR A 14 2.647 -10.295 0.452 1.00 9.63 H new ATOM 0 HB THR A 14 2.321 -12.919 -1.010 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.537 -12.381 1.526 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.869 -13.092 -0.619 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.488 -11.660 -1.605 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.840 -11.478 0.130 1.00 11.66 H new ATOM 237 N LEU A 15 3.133 -9.216 -1.881 1.00 8.29 N ATOM 238 CA LEU A 15 3.260 -8.579 -3.193 1.00 9.03 C ATOM 239 C LEU A 15 4.616 -8.688 -3.748 1.00 8.59 C ATOM 240 O LEU A 15 5.589 -8.998 -3.063 1.00 7.79 O ATOM 241 CB LEU A 15 2.942 -7.065 -3.205 1.00 11.08 C ATOM 242 CG LEU A 15 1.572 -6.635 -2.601 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.518 -5.088 -2.469 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.279 -7.130 -3.366 1.00 15.27 C ATOM 0 H LEU A 15 3.685 -8.782 -1.142 1.00 8.29 H new ATOM 0 HA LEU A 15 2.527 -9.125 -3.787 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.732 -6.547 -2.661 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.984 -6.716 -4.237 1.00 11.08 H new ATOM 0 HG LEU A 15 1.538 -7.136 -1.633 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.558 -4.792 -2.046 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.322 -4.750 -1.815 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.636 -4.635 -3.453 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.610 -6.767 -2.850 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.290 -6.745 -4.386 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.265 -8.220 -3.390 1.00 15.27 H new ATOM 256 N GLU A 16 4.754 -8.398 -5.001 1.00 11.04 N ATOM 257 CA GLU A 16 5.947 -8.428 -5.671 1.00 11.50 C ATOM 258 C GLU A 16 6.139 -7.057 -6.316 1.00 10.13 C ATOM 259 O GLU A 16 5.436 -6.660 -7.226 1.00 9.83 O ATOM 260 CB GLU A 16 6.003 -9.631 -6.671 1.00 17.22 C ATOM 261 CG GLU A 16 7.268 -9.767 -7.591 1.00 23.33 C ATOM 262 CD GLU A 16 8.548 -9.822 -6.724 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.460 -10.573 -5.703 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.499 -9.041 -7.065 1.00 28.86 O ATOM 0 H GLU A 16 3.969 -8.121 -5.591 1.00 11.04 H new ATOM 0 HA GLU A 16 6.785 -8.606 -4.997 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.910 -10.550 -6.093 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.126 -9.570 -7.316 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.191 -10.669 -8.198 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.320 -8.923 -8.279 1.00 23.33 H new ATOM 271 N VAL A 17 7.176 -6.332 -5.778 1.00 8.99 N ATOM 272 CA VAL A 17 7.348 -4.924 -6.180 1.00 8.85 C ATOM 273 C VAL A 17 8.782 -4.599 -6.446 1.00 8.04 C ATOM 274 O VAL A 17 9.684 -5.263 -5.972 1.00 8.99 O ATOM 275 CB VAL A 17 6.837 -3.988 -5.008 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.302 -4.116 -4.773 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.582 -4.319 -3.717 1.00 10.54 C ATOM 0 H VAL A 17 7.858 -6.687 -5.107 1.00 8.99 H new ATOM 0 HA VAL A 17 6.777 -4.763 -7.095 1.00 8.85 H new ATOM 0 HB VAL A 17 7.039 -2.959 -5.305 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.002 -3.455 -3.960 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.770 -3.837 -5.683 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.059 -5.146 -4.512 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.226 -3.672 -2.915 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.402 -5.360 -3.450 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.651 -4.161 -3.863 1.00 10.54 H new ATOM 287 N GLU A 18 8.971 -3.594 -7.202 1.00 7.29 N ATOM 288 CA GLU A 18 10.320 -2.962 -7.341 1.00 7.08 C ATOM 289 C GLU A 18 10.286 -1.629 -6.645 1.00 6.45 C ATOM 290 O GLU A 18 9.226 -1.032 -6.587 1.00 5.28 O ATOM 291 CB GLU A 18 10.567 -2.792 -8.834 1.00 10.28 C ATOM 292 CG GLU A 18 10.662 -4.080 -9.624 1.00 12.65 C ATOM 293 CD GLU A 18 11.021 -3.834 -11.064 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.201 -3.201 -11.734 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.133 -4.276 -11.553 1.00 14.33 O ATOM 0 H GLU A 18 8.238 -3.152 -7.757 1.00 7.29 H new ATOM 0 HA GLU A 18 11.115 -3.562 -6.898 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.763 -2.187 -9.252 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.492 -2.232 -8.971 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.411 -4.729 -9.170 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.709 -4.607 -9.573 1.00 12.65 H new ATOM 302 N PRO A 19 11.439 -1.144 -6.042 1.00 7.24 N ATOM 303 CA PRO A 19 11.457 0.034 -5.207 1.00 7.07 C ATOM 304 C PRO A 19 11.246 1.304 -5.969 1.00 6.65 C ATOM 305 O PRO A 19 10.913 2.332 -5.369 1.00 6.37 O ATOM 306 CB PRO A 19 12.850 -0.085 -4.588 1.00 7.61 C ATOM 307 CG PRO A 19 13.717 -0.851 -5.601 1.00 8.16 C ATOM 308 CD PRO A 19 12.709 -1.865 -6.124 1.00 7.49 C ATOM 0 HA PRO A 19 10.648 0.082 -4.478 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.270 0.900 -4.386 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.807 -0.614 -3.636 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.101 -0.204 -6.390 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.578 -1.327 -5.132 1.00 8.16 H new ATOM 0 HD2 PRO A 19 12.935 -2.168 -7.146 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.698 -2.771 -5.518 1.00 7.49 H new ATOM 316 N SER A 20 11.391 1.407 -7.323 1.00 6.80 N ATOM 317 CA SER A 20 11.053 2.583 -8.127 1.00 6.28 C ATOM 318 C SER A 20 9.610 2.713 -8.518 1.00 8.45 C ATOM 319 O SER A 20 9.194 3.723 -9.104 1.00 7.26 O ATOM 320 CB SER A 20 11.891 2.587 -9.458 1.00 8.57 C ATOM 321 OG SER A 20 11.933 1.226 -9.995 1.00 11.13 O ATOM 0 H SER A 20 11.759 0.640 -7.886 1.00 6.80 H new ATOM 0 HA SER A 20 11.286 3.422 -7.472 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.442 3.265 -10.184 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.901 2.948 -9.266 1.00 8.57 H new ATOM 0 HG SER A 20 12.452 1.218 -10.826 1.00 11.13 H new ATOM 327 N ASP A 21 8.695 1.752 -8.143 1.00 7.50 N ATOM 328 CA ASP A 21 7.250 1.830 -8.324 1.00 7.70 C ATOM 329 C ASP A 21 6.587 2.898 -7.532 1.00 7.08 C ATOM 330 O ASP A 21 6.948 3.032 -6.375 1.00 8.11 O ATOM 331 CB ASP A 21 6.760 0.447 -7.838 1.00 11.00 C ATOM 332 CG ASP A 21 7.072 -0.823 -8.699 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.648 -0.697 -9.845 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.776 -1.954 -8.205 1.00 14.36 O ATOM 0 H ASP A 21 8.983 0.883 -7.693 1.00 7.50 H new ATOM 0 HA ASP A 21 7.008 2.074 -9.358 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.179 0.281 -6.846 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.678 0.506 -7.721 1.00 11.00 H new ATOM 339 N THR A 22 5.550 3.670 -8.056 1.00 5.37 N ATOM 340 CA THR A 22 4.802 4.526 -7.202 1.00 6.01 C ATOM 341 C THR A 22 3.934 3.844 -6.103 1.00 8.01 C ATOM 342 O THR A 22 3.616 2.650 -6.236 1.00 8.11 O ATOM 343 CB THR A 22 3.923 5.562 -7.952 1.00 8.92 C ATOM 344 OG1 THR A 22 2.721 5.012 -8.434 1.00 10.22 O ATOM 345 CG2 THR A 22 4.648 6.128 -9.158 1.00 9.65 C ATOM 0 H THR A 22 5.267 3.678 -9.036 1.00 5.37 H new ATOM 0 HA THR A 22 5.617 5.034 -6.686 1.00 6.01 H new ATOM 0 HB THR A 22 3.709 6.335 -7.214 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.206 5.706 -8.896 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.006 6.851 -9.662 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.564 6.621 -8.833 1.00 9.65 H new ATOM 0 HG23 THR A 22 4.895 5.320 -9.846 1.00 9.65 H new ATOM 353 N ILE A 23 3.566 4.626 -5.045 1.00 8.32 N ATOM 354 CA ILE A 23 2.691 4.180 -3.981 1.00 9.92 C ATOM 355 C ILE A 23 1.309 3.758 -4.541 1.00 10.01 C ATOM 356 O ILE A 23 0.890 2.645 -4.172 1.00 8.71 O ATOM 357 CB ILE A 23 2.553 5.130 -2.784 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.888 5.327 -1.981 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.480 4.627 -1.786 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.676 4.149 -1.503 1.00 12.30 C ATOM 0 H ILE A 23 3.885 5.588 -4.930 1.00 8.32 H new ATOM 0 HA ILE A 23 3.193 3.309 -3.560 1.00 9.92 H new ATOM 0 HB ILE A 23 2.264 6.085 -3.222 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.552 5.924 -2.606 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.648 5.929 -1.104 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.407 5.322 -0.950 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.516 4.563 -2.290 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.762 3.641 -1.415 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.562 4.496 -0.971 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.062 3.548 -0.832 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.980 3.544 -2.357 1.00 12.30 H new ATOM 372 N GLU A 24 0.746 4.554 -5.483 1.00 9.54 N ATOM 373 CA GLU A 24 -0.447 4.144 -6.263 1.00 11.81 C ATOM 374 C GLU A 24 -0.230 2.911 -7.157 1.00 11.14 C ATOM 375 O GLU A 24 -1.140 2.078 -7.349 1.00 10.62 O ATOM 376 CB GLU A 24 -0.878 5.376 -7.186 1.00 19.24 C ATOM 377 CG GLU A 24 -2.174 5.094 -7.951 1.00 27.76 C ATOM 378 CD GLU A 24 -2.579 6.333 -8.630 1.00 32.92 C ATOM 379 OE1 GLU A 24 -2.039 6.642 -9.742 1.00 36.51 O ATOM 380 OE2 GLU A 24 -3.578 7.003 -8.161 1.00 34.80 O ATOM 0 H GLU A 24 1.098 5.481 -5.720 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.216 3.864 -5.543 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -1.008 6.264 -6.568 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.079 5.595 -7.895 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -2.022 4.294 -8.676 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.955 4.761 -7.268 1.00 27.76 H new ATOM 387 N ASN A 25 0.942 2.661 -7.730 1.00 9.43 N ATOM 388 CA ASN A 25 1.254 1.499 -8.603 1.00 10.96 C ATOM 389 C ASN A 25 1.195 0.171 -7.820 1.00 9.68 C ATOM 390 O ASN A 25 0.653 -0.860 -8.221 1.00 9.33 O ATOM 391 CB ASN A 25 2.735 1.712 -9.185 1.00 16.78 C ATOM 392 CG ASN A 25 3.164 0.580 -10.129 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.960 -0.301 -9.824 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.582 0.594 -11.391 1.00 24.70 N ATOM 0 H ASN A 25 1.744 3.278 -7.604 1.00 9.43 H new ATOM 0 HA ASN A 25 0.517 1.440 -9.404 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.779 2.662 -9.718 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.441 1.778 -8.357 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.817 -0.131 -12.069 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.920 1.329 -11.639 1.00 24.70 H new ATOM 401 N VAL A 26 1.551 0.203 -6.513 1.00 6.52 N ATOM 402 CA VAL A 26 1.546 -0.926 -5.535 1.00 5.53 C ATOM 403 C VAL A 26 0.091 -1.084 -5.154 1.00 4.42 C ATOM 404 O VAL A 26 -0.457 -2.196 -5.040 1.00 3.40 O ATOM 405 CB VAL A 26 2.416 -0.642 -4.303 1.00 3.86 C ATOM 406 CG1 VAL A 26 2.274 -1.669 -3.257 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.874 -0.596 -4.727 1.00 8.12 C ATOM 0 H VAL A 26 1.870 1.070 -6.081 1.00 6.52 H new ATOM 0 HA VAL A 26 1.970 -1.832 -5.968 1.00 5.53 H new ATOM 0 HB VAL A 26 2.085 0.310 -3.888 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.912 -1.416 -2.410 1.00 7.25 H new ATOM 0 HG12 VAL A 26 1.236 -1.713 -2.929 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.569 -2.639 -3.657 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.500 -0.395 -3.857 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.156 -1.554 -5.163 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.014 0.194 -5.465 1.00 8.12 H new ATOM 417 N LYS A 27 -0.616 -0.032 -4.875 1.00 2.64 N ATOM 418 CA LYS A 27 -2.074 -0.156 -4.615 1.00 4.14 C ATOM 419 C LYS A 27 -2.827 -0.673 -5.855 1.00 5.58 C ATOM 420 O LYS A 27 -3.789 -1.376 -5.764 1.00 4.11 O ATOM 421 CB LYS A 27 -2.776 1.164 -4.149 1.00 3.97 C ATOM 422 CG LYS A 27 -2.309 1.716 -2.747 1.00 7.45 C ATOM 423 CD LYS A 27 -3.020 3.074 -2.474 1.00 9.02 C ATOM 424 CE LYS A 27 -2.708 4.238 -3.465 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.754 5.291 -3.317 1.00 15.47 N ATOM 0 H LYS A 27 -0.246 0.916 -4.815 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.127 -0.868 -3.792 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.602 1.934 -4.901 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.852 0.991 -4.113 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.550 1.000 -1.961 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.227 1.849 -2.736 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.096 2.902 -2.479 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.754 3.402 -1.469 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.722 4.654 -3.259 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.689 3.866 -4.489 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.790 5.868 -4.181 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.679 4.842 -3.161 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.523 5.898 -2.505 1.00 15.47 H new ATOM 439 N ALA A 28 -2.396 -0.418 -7.106 1.00 6.61 N ATOM 440 CA ALA A 28 -2.846 -1.068 -8.376 1.00 7.74 C ATOM 441 C ALA A 28 -2.606 -2.522 -8.383 1.00 9.17 C ATOM 442 O ALA A 28 -3.461 -3.311 -8.753 1.00 11.45 O ATOM 443 CB ALA A 28 -2.201 -0.417 -9.625 1.00 7.68 C ATOM 0 H ALA A 28 -1.681 0.288 -7.279 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.923 -0.907 -8.422 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.557 -0.922 -10.523 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.475 0.637 -9.668 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.117 -0.508 -9.564 1.00 7.68 H new ATOM 449 N LYS A 29 -1.496 -2.946 -7.790 1.00 8.96 N ATOM 450 CA LYS A 29 -1.276 -4.318 -7.468 1.00 7.90 C ATOM 451 C LYS A 29 -2.260 -4.926 -6.433 1.00 6.92 C ATOM 452 O LYS A 29 -2.709 -6.047 -6.644 1.00 6.87 O ATOM 453 CB LYS A 29 0.243 -4.679 -7.185 1.00 10.28 C ATOM 454 CG LYS A 29 1.191 -4.152 -8.293 1.00 14.94 C ATOM 455 CD LYS A 29 2.497 -4.970 -8.494 1.00 19.69 C ATOM 456 CE LYS A 29 3.121 -4.744 -9.858 1.00 22.63 C ATOM 457 NZ LYS A 29 3.259 -3.313 -10.081 1.00 24.98 N ATOM 0 H LYS A 29 -0.728 -2.329 -7.524 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.529 -4.831 -8.396 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.541 -4.258 -6.225 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.348 -5.761 -7.105 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.645 -4.133 -9.236 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.459 -3.122 -8.059 1.00 14.94 H new ATOM 0 HD2 LYS A 29 3.215 -4.698 -7.720 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.280 -6.031 -8.369 1.00 19.69 H new ATOM 0 HE2 LYS A 29 4.095 -5.230 -9.912 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.500 -5.189 -10.635 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.955 -3.145 -10.835 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 2.340 -2.915 -10.363 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.580 -2.854 -9.204 1.00 24.98 H new ATOM 471 N ILE A 30 -2.560 -4.255 -5.275 1.00 4.57 N ATOM 472 CA ILE A 30 -3.590 -4.629 -4.382 1.00 5.58 C ATOM 473 C ILE A 30 -5.000 -4.563 -5.052 1.00 7.26 C ATOM 474 O ILE A 30 -5.943 -5.271 -4.697 1.00 9.46 O ATOM 475 CB ILE A 30 -3.578 -3.824 -3.056 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.102 -3.704 -2.513 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.547 -4.465 -1.988 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.864 -2.773 -1.327 1.00 2.00 C ATOM 0 H ILE A 30 -2.050 -3.424 -4.974 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.381 -5.667 -4.123 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.950 -2.819 -3.253 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.764 -4.701 -2.231 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.467 -3.373 -3.334 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.516 -3.878 -1.070 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.564 -4.474 -2.379 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.231 -5.486 -1.776 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.807 -2.788 -1.059 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.156 -1.758 -1.597 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.458 -3.108 -0.477 1.00 2.00 H new ATOM 490 N GLN A 31 -5.233 -3.774 -6.129 1.00 7.06 N ATOM 491 CA GLN A 31 -6.405 -3.894 -6.971 1.00 8.67 C ATOM 492 C GLN A 31 -6.411 -5.195 -7.763 1.00 10.90 C ATOM 493 O GLN A 31 -7.501 -5.788 -7.976 1.00 9.63 O ATOM 494 CB GLN A 31 -6.475 -2.708 -7.907 1.00 9.12 C ATOM 495 CG GLN A 31 -7.938 -2.675 -8.653 1.00 10.76 C ATOM 496 CD GLN A 31 -8.067 -1.550 -9.743 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.173 -1.150 -10.441 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.340 -1.103 -9.914 1.00 14.76 N ATOM 0 H GLN A 31 -4.595 -3.035 -6.424 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.284 -3.909 -6.326 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.319 -1.784 -7.350 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.679 -2.771 -8.649 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.120 -3.643 -9.120 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.715 -2.532 -7.902 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.088 -1.452 -9.314 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.547 -0.419 -10.642 1.00 14.76 H new ATOM 507 N ASP A 32 -5.278 -5.586 -8.345 1.00 10.93 N ATOM 508 CA ASP A 32 -5.188 -6.872 -9.024 1.00 14.01 C ATOM 509 C ASP A 32 -5.462 -8.067 -8.093 1.00 14.04 C ATOM 510 O ASP A 32 -6.335 -8.881 -8.381 1.00 13.39 O ATOM 511 CB ASP A 32 -3.743 -7.120 -9.630 1.00 18.01 C ATOM 512 CG ASP A 32 -3.388 -6.292 -10.798 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.200 -5.705 -11.511 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.183 -6.250 -11.122 1.00 25.17 O ATOM 0 H ASP A 32 -4.420 -5.035 -8.359 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.948 -6.815 -9.804 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.006 -6.945 -8.846 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.664 -8.169 -9.914 1.00 18.01 H new ATOM 519 N LYS A 33 -4.781 -8.143 -6.887 1.00 14.22 N ATOM 520 CA LYS A 33 -5.089 -9.191 -5.879 1.00 14.00 C ATOM 521 C LYS A 33 -6.459 -9.167 -5.395 1.00 12.37 C ATOM 522 O LYS A 33 -7.209 -10.173 -5.383 1.00 12.17 O ATOM 523 CB LYS A 33 -4.143 -9.069 -4.689 1.00 18.62 C ATOM 524 CG LYS A 33 -2.637 -9.136 -5.060 1.00 24.00 C ATOM 525 CD LYS A 33 -2.100 -10.523 -5.513 1.00 27.61 C ATOM 526 CE LYS A 33 -0.546 -10.627 -5.402 1.00 27.64 C ATOM 527 NZ LYS A 33 0.006 -11.928 -5.762 1.00 30.06 N ATOM 0 H LYS A 33 -4.038 -7.501 -6.612 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.952 -10.141 -6.395 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.338 -8.125 -4.180 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.366 -9.866 -3.979 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.449 -8.419 -5.859 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.057 -8.810 -4.197 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.558 -11.303 -4.904 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.401 -10.706 -6.545 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.098 -9.868 -6.043 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.252 -10.394 -4.379 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.041 -11.907 -5.659 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.389 -12.658 -5.135 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.240 -12.148 -6.748 1.00 30.06 H new ATOM 541 N GLU A 34 -6.984 -7.998 -4.884 1.00 10.11 N ATOM 542 CA GLU A 34 -8.217 -7.942 -4.079 1.00 10.07 C ATOM 543 C GLU A 34 -9.367 -7.121 -4.657 1.00 9.32 C ATOM 544 O GLU A 34 -10.463 -7.029 -4.099 1.00 11.61 O ATOM 545 CB GLU A 34 -7.878 -7.410 -2.652 1.00 14.77 C ATOM 546 CG GLU A 34 -7.218 -8.465 -1.679 1.00 18.75 C ATOM 547 CD GLU A 34 -8.211 -9.520 -1.287 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.212 -9.148 -0.608 1.00 21.95 O ATOM 549 OE2 GLU A 34 -8.075 -10.719 -1.611 1.00 25.19 O ATOM 0 H GLU A 34 -6.552 -7.086 -5.029 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.584 -8.968 -4.066 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.204 -6.559 -2.750 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.795 -7.040 -2.193 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.360 -8.929 -2.166 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.845 -7.961 -0.788 1.00 18.75 H new ATOM 556 N GLY A 35 -9.157 -6.660 -5.850 1.00 7.22 N ATOM 557 CA GLY A 35 -10.232 -5.941 -6.522 1.00 6.29 C ATOM 558 C GLY A 35 -10.665 -4.570 -6.016 1.00 6.93 C ATOM 559 O GLY A 35 -11.795 -4.173 -6.315 1.00 7.41 O ATOM 0 H GLY A 35 -8.289 -6.755 -6.377 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.941 -5.824 -7.566 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.111 -6.585 -6.507 1.00 6.29 H new ATOM 563 N ILE A 36 -9.820 -3.859 -5.219 1.00 5.86 N ATOM 564 CA ILE A 36 -10.215 -2.608 -4.582 1.00 6.07 C ATOM 565 C ILE A 36 -9.586 -1.491 -5.324 1.00 6.36 C ATOM 566 O ILE A 36 -8.382 -1.553 -5.555 1.00 6.18 O ATOM 567 CB ILE A 36 -9.859 -2.561 -3.059 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.430 -3.695 -2.136 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.227 -1.195 -2.508 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.728 -3.756 -0.736 1.00 9.49 C ATOM 0 H ILE A 36 -8.863 -4.146 -5.013 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.301 -2.521 -4.624 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.786 -2.751 -3.030 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.499 -3.536 -1.994 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.314 -4.656 -2.637 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.982 -1.153 -1.447 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.668 -0.425 -3.040 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.295 -1.025 -2.641 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.166 -4.559 -0.144 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.663 -3.944 -0.871 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.866 -2.807 -0.218 1.00 9.49 H new ATOM 582 N PRO A 37 -10.226 -0.437 -5.752 1.00 8.65 N ATOM 583 CA PRO A 37 -9.556 0.766 -6.344 1.00 9.18 C ATOM 584 C PRO A 37 -8.367 1.284 -5.682 1.00 9.85 C ATOM 585 O PRO A 37 -8.499 1.521 -4.461 1.00 8.51 O ATOM 586 CB PRO A 37 -10.747 1.724 -6.448 1.00 11.42 C ATOM 587 CG PRO A 37 -11.920 0.815 -6.677 1.00 9.27 C ATOM 588 CD PRO A 37 -11.684 -0.373 -5.823 1.00 8.33 C ATOM 0 HA PRO A 37 -9.062 0.550 -7.291 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.868 2.312 -5.538 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.622 2.430 -7.269 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.855 1.308 -6.411 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -11.997 0.533 -7.727 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.132 -0.257 -4.836 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.108 -1.277 -6.261 1.00 8.33 H new ATOM 596 N PRO A 38 -7.235 1.614 -6.369 1.00 8.71 N ATOM 597 CA PRO A 38 -6.141 2.303 -5.705 1.00 9.08 C ATOM 598 C PRO A 38 -6.557 3.561 -4.926 1.00 9.28 C ATOM 599 O PRO A 38 -6.000 3.851 -3.884 1.00 6.50 O ATOM 600 CB PRO A 38 -5.155 2.647 -6.785 1.00 10.31 C ATOM 601 CG PRO A 38 -5.631 1.999 -8.135 1.00 10.81 C ATOM 602 CD PRO A 38 -6.976 1.427 -7.730 1.00 12.00 C ATOM 0 HA PRO A 38 -5.722 1.648 -4.941 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.077 3.729 -6.893 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.163 2.281 -6.520 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.721 2.734 -8.935 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.945 1.228 -8.486 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.763 1.900 -8.317 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.002 0.362 -7.961 1.00 12.00 H new ATOM 610 N ASP A 39 -7.547 4.359 -5.452 1.00 11.20 N ATOM 611 CA ASP A 39 -8.003 5.617 -4.871 1.00 14.96 C ATOM 612 C ASP A 39 -8.873 5.452 -3.625 1.00 13.99 C ATOM 613 O ASP A 39 -8.846 6.344 -2.757 1.00 13.75 O ATOM 614 CB ASP A 39 -8.725 6.429 -5.940 1.00 24.16 C ATOM 615 CG ASP A 39 -7.803 6.640 -7.143 1.00 31.06 C ATOM 616 OD1 ASP A 39 -6.763 7.306 -6.898 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.171 6.355 -8.322 1.00 35.55 O ATOM 0 H ASP A 39 -8.043 4.116 -6.310 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.116 6.148 -4.526 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.632 5.911 -6.252 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.032 7.392 -5.532 1.00 24.16 H new ATOM 622 N GLN A 40 -9.618 4.331 -3.485 1.00 11.60 N ATOM 623 CA GLN A 40 -10.338 4.087 -2.243 1.00 10.76 C ATOM 624 C GLN A 40 -9.368 3.712 -1.091 1.00 8.01 C ATOM 625 O GLN A 40 -9.539 4.092 0.105 1.00 8.96 O ATOM 626 CB GLN A 40 -11.319 2.920 -2.521 1.00 11.14 C ATOM 627 CG GLN A 40 -12.299 2.591 -1.343 1.00 14.85 C ATOM 628 CD GLN A 40 -13.254 1.413 -1.553 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.172 0.669 -2.526 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.317 1.398 -0.710 1.00 18.16 N ATOM 0 H GLN A 40 -9.727 3.611 -4.199 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.867 4.986 -1.928 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.906 3.161 -3.407 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.741 2.026 -2.755 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.705 2.393 -0.451 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.895 3.480 -1.138 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.345 2.034 0.087 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.088 0.751 -0.873 1.00 18.16 H new ATOM 639 N GLN A 41 -8.416 2.892 -1.444 1.00 6.52 N ATOM 640 CA GLN A 41 -7.417 2.425 -0.553 1.00 3.87 C ATOM 641 C GLN A 41 -6.456 3.501 0.059 1.00 4.79 C ATOM 642 O GLN A 41 -6.084 4.505 -0.611 1.00 6.34 O ATOM 643 CB GLN A 41 -6.474 1.482 -1.260 1.00 4.20 C ATOM 644 CG GLN A 41 -7.113 0.256 -1.885 1.00 3.20 C ATOM 645 CD GLN A 41 -5.950 -0.603 -2.507 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.936 -0.781 -1.843 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.075 -0.942 -3.819 1.00 7.13 N ATOM 0 H GLN A 41 -8.321 2.526 -2.391 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.018 1.984 0.243 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.954 2.036 -2.042 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.718 1.151 -0.547 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.659 -0.318 -1.136 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.832 0.544 -2.652 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.951 -0.764 -4.310 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.293 -1.374 -4.311 1.00 7.13 H new ATOM 656 N ARG A 42 -6.094 3.298 1.314 1.00 5.73 N ATOM 657 CA ARG A 42 -5.106 4.138 1.998 1.00 6.97 C ATOM 658 C ARG A 42 -4.122 3.270 2.750 1.00 7.15 C ATOM 659 O ARG A 42 -4.418 2.341 3.531 1.00 7.33 O ATOM 660 CB ARG A 42 -5.676 5.088 3.055 1.00 13.23 C ATOM 661 CG ARG A 42 -6.500 6.226 2.352 1.00 21.27 C ATOM 662 CD ARG A 42 -6.941 7.150 3.445 1.00 26.14 C ATOM 663 NE ARG A 42 -7.184 8.524 2.825 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.256 9.675 3.483 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.195 9.696 4.792 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.166 10.790 2.727 1.00 36.39 N ATOM 0 H ARG A 42 -6.472 2.549 1.894 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.665 4.726 1.193 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.314 4.538 3.747 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.867 5.521 3.643 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.890 6.753 1.618 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.357 5.815 1.819 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.850 6.777 3.916 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.181 7.211 4.223 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.302 8.561 1.813 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.092 8.824 5.312 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.251 10.584 5.291 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.050 10.713 1.716 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.214 11.709 3.166 1.00 36.39 H new ATOM 680 N LEU A 43 -2.827 3.536 2.531 1.00 4.65 N ATOM 681 CA LEU A 43 -1.722 2.793 3.087 1.00 3.51 C ATOM 682 C LEU A 43 -1.175 3.447 4.314 1.00 5.56 C ATOM 683 O LEU A 43 -1.055 4.695 4.444 1.00 4.19 O ATOM 684 CB LEU A 43 -0.606 2.436 2.057 1.00 3.74 C ATOM 685 CG LEU A 43 -1.084 1.446 0.947 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.003 1.122 -0.126 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.613 0.051 1.428 1.00 6.41 C ATOM 0 H LEU A 43 -2.524 4.308 1.937 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.141 1.832 3.385 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.248 3.352 1.587 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.240 1.997 2.586 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.911 2.026 0.537 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.415 0.429 -0.859 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.300 2.042 -0.626 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.863 0.669 0.356 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.913 -0.542 0.564 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.824 -0.471 1.969 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.470 0.194 2.086 1.00 6.41 H new ATOM 699 N ILE A 44 -0.943 2.598 5.288 1.00 4.58 N ATOM 700 CA ILE A 44 -0.624 3.089 6.651 1.00 5.55 C ATOM 701 C ILE A 44 0.687 2.384 6.938 1.00 5.46 C ATOM 702 O ILE A 44 0.804 1.161 6.854 1.00 6.04 O ATOM 703 CB ILE A 44 -1.749 2.698 7.637 1.00 6.80 C ATOM 704 CG1 ILE A 44 -3.121 3.259 7.278 1.00 10.31 C ATOM 705 CG2 ILE A 44 -1.389 3.009 9.111 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.159 4.762 7.260 1.00 13.90 C ATOM 0 H ILE A 44 -0.963 1.583 5.189 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.544 4.172 6.746 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.829 1.616 7.533 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.416 2.883 6.298 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.856 2.892 7.995 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -2.215 2.714 9.757 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.493 2.455 9.391 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -1.205 4.077 9.223 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.162 5.097 6.998 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.895 5.144 8.246 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.448 5.135 6.523 1.00 13.90 H new ATOM 718 N PHE A 45 1.758 3.095 7.255 1.00 6.75 N ATOM 719 CA PHE A 45 2.941 2.377 7.684 1.00 4.70 C ATOM 720 C PHE A 45 3.690 3.289 8.635 1.00 6.34 C ATOM 721 O PHE A 45 3.650 4.523 8.464 1.00 5.45 O ATOM 722 CB PHE A 45 3.828 2.093 6.376 1.00 5.51 C ATOM 723 CG PHE A 45 5.194 1.538 6.607 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.336 0.564 7.598 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.277 1.858 5.747 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.504 -0.113 7.715 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.542 1.239 5.989 1.00 6.64 C ATOM 728 CZ PHE A 45 7.610 0.224 6.946 1.00 6.84 C ATOM 0 H PHE A 45 1.832 4.112 7.226 1.00 6.75 H new ATOM 0 HA PHE A 45 2.705 1.435 8.179 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.281 1.400 5.737 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.928 3.026 5.822 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.517 0.351 8.269 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.148 2.552 4.930 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.576 -0.929 8.419 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.423 1.548 5.446 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.539 -0.308 7.090 1.00 6.84 H new ATOM 738 N ALA A 46 4.385 2.765 9.674 1.00 6.53 N ATOM 739 CA ALA A 46 5.267 3.567 10.587 1.00 7.15 C ATOM 740 C ALA A 46 4.680 4.923 11.076 1.00 9.00 C ATOM 741 O ALA A 46 5.234 6.011 10.925 1.00 11.15 O ATOM 742 CB ALA A 46 6.717 3.665 10.107 1.00 8.99 C ATOM 0 H ALA A 46 4.356 1.773 9.911 1.00 6.53 H new ATOM 0 HA ALA A 46 5.293 2.967 11.496 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.295 4.258 10.815 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.145 2.665 10.036 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.744 4.141 9.127 1.00 8.99 H new ATOM 748 N GLY A 47 3.470 4.855 11.681 1.00 9.35 N ATOM 749 CA GLY A 47 2.724 5.952 12.369 1.00 11.68 C ATOM 750 C GLY A 47 2.042 6.907 11.417 1.00 11.14 C ATOM 751 O GLY A 47 1.408 7.820 11.913 1.00 13.93 O ATOM 0 H GLY A 47 2.950 3.978 11.707 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.976 5.513 13.029 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.416 6.511 12.999 1.00 11.68 H new ATOM 755 N LYS A 48 1.979 6.653 10.089 1.00 10.47 N ATOM 756 CA LYS A 48 1.620 7.665 9.099 1.00 8.82 C ATOM 757 C LYS A 48 1.108 7.060 7.864 1.00 7.68 C ATOM 758 O LYS A 48 1.279 5.891 7.531 1.00 6.47 O ATOM 759 CB LYS A 48 2.781 8.530 8.836 1.00 9.74 C ATOM 760 CG LYS A 48 3.950 7.668 8.311 1.00 14.14 C ATOM 761 CD LYS A 48 5.176 8.441 7.904 1.00 16.32 C ATOM 762 CE LYS A 48 6.295 7.689 7.235 1.00 20.04 C ATOM 763 NZ LYS A 48 7.498 8.524 7.151 1.00 23.92 N ATOM 0 H LYS A 48 2.178 5.737 9.686 1.00 10.47 H new ATOM 0 HA LYS A 48 0.812 8.275 9.503 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.521 9.295 8.105 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.077 9.048 9.748 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.230 6.952 9.084 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.601 7.092 7.454 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.860 9.238 7.231 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.581 8.919 8.796 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.515 6.780 7.794 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.988 7.382 6.235 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.260 7.989 6.687 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.289 9.380 6.598 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.800 8.796 8.109 1.00 23.92 H new ATOM 777 N GLN A 49 0.402 7.880 7.064 1.00 8.89 N ATOM 778 CA GLN A 49 -0.182 7.482 5.832 1.00 7.18 C ATOM 779 C GLN A 49 0.764 7.742 4.699 1.00 8.23 C ATOM 780 O GLN A 49 1.251 8.855 4.542 1.00 9.70 O ATOM 781 CB GLN A 49 -1.475 8.270 5.692 1.00 11.67 C ATOM 782 CG GLN A 49 -2.311 7.709 4.534 1.00 15.82 C ATOM 783 CD GLN A 49 -3.541 8.508 4.342 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.201 8.775 5.369 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.889 8.991 3.111 1.00 20.67 N ATOM 0 H GLN A 49 0.234 8.860 7.291 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.393 6.413 5.811 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.044 8.218 6.620 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.252 9.322 5.513 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.721 7.714 3.617 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.574 6.671 4.738 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.328 8.754 2.293 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.709 9.589 3.011 1.00 20.67 H new ATOM 794 N LEU A 50 1.066 6.670 3.859 1.00 6.51 N ATOM 795 CA LEU A 50 1.943 6.687 2.724 1.00 7.41 C ATOM 796 C LEU A 50 1.319 7.470 1.579 1.00 8.27 C ATOM 797 O LEU A 50 0.261 7.157 1.067 1.00 8.34 O ATOM 798 CB LEU A 50 2.395 5.315 2.185 1.00 7.13 C ATOM 799 CG LEU A 50 3.144 4.393 3.143 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.359 2.998 2.505 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.455 5.031 3.585 1.00 9.11 C ATOM 0 H LEU A 50 0.656 5.748 4.009 1.00 6.51 H new ATOM 0 HA LEU A 50 2.844 7.165 3.109 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.511 4.785 1.831 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.032 5.488 1.318 1.00 7.13 H new ATOM 0 HG LEU A 50 2.538 4.247 4.037 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.895 2.357 3.205 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.392 2.552 2.271 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.941 3.102 1.590 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.975 4.359 4.268 1.00 9.11 H new ATOM 0 HD22 LEU A 50 5.081 5.218 2.713 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.248 5.974 4.092 1.00 9.11 H new ATOM 813 N GLU A 51 1.954 8.540 0.992 1.00 9.43 N ATOM 814 CA GLU A 51 1.508 9.457 -0.079 1.00 11.90 C ATOM 815 C GLU A 51 1.593 8.807 -1.528 1.00 11.49 C ATOM 816 O GLU A 51 2.627 8.349 -2.035 1.00 9.88 O ATOM 817 CB GLU A 51 2.280 10.776 -0.079 1.00 16.56 C ATOM 818 CG GLU A 51 1.646 11.871 -0.985 1.00 26.06 C ATOM 819 CD GLU A 51 2.517 13.144 -0.862 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.296 13.839 0.173 1.00 32.13 O ATOM 821 OE2 GLU A 51 3.382 13.423 -1.699 1.00 33.44 O ATOM 0 H GLU A 51 2.891 8.795 1.303 1.00 9.43 H new ATOM 0 HA GLU A 51 0.461 9.659 0.148 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.340 11.152 0.942 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.301 10.589 -0.410 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.605 11.534 -2.021 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.621 12.077 -0.676 1.00 26.06 H new ATOM 828 N ASP A 52 0.437 8.702 -2.171 1.00 12.71 N ATOM 829 CA ASP A 52 0.193 7.905 -3.395 1.00 16.56 C ATOM 830 C ASP A 52 1.084 8.221 -4.552 1.00 15.83 C ATOM 831 O ASP A 52 1.600 7.290 -5.193 1.00 17.21 O ATOM 832 CB ASP A 52 -1.294 8.047 -3.706 1.00 21.05 C ATOM 833 CG ASP A 52 -2.093 7.849 -2.407 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.061 6.723 -1.861 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.669 8.831 -1.871 1.00 25.82 O ATOM 0 H ASP A 52 -0.401 9.186 -1.850 1.00 12.71 H new ATOM 0 HA ASP A 52 0.457 6.864 -3.208 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.499 9.030 -4.129 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.596 7.311 -4.451 1.00 21.05 H new ATOM 840 N GLY A 53 1.366 9.473 -4.864 1.00 15.00 N ATOM 841 CA GLY A 53 2.152 9.804 -6.012 1.00 11.77 C ATOM 842 C GLY A 53 3.634 9.756 -5.768 1.00 11.10 C ATOM 843 O GLY A 53 4.413 10.123 -6.673 1.00 11.25 O ATOM 0 H GLY A 53 1.052 10.279 -4.323 1.00 15.00 H new ATOM 0 HA2 GLY A 53 1.904 9.117 -6.821 1.00 11.77 H new ATOM 0 HA3 GLY A 53 1.881 10.804 -6.350 1.00 11.77 H new ATOM 847 N ARG A 54 4.077 9.310 -4.603 1.00 8.53 N ATOM 848 CA ARG A 54 5.529 9.141 -4.337 1.00 9.05 C ATOM 849 C ARG A 54 5.868 7.765 -4.724 1.00 8.96 C ATOM 850 O ARG A 54 5.029 7.031 -5.165 1.00 11.60 O ATOM 851 CB ARG A 54 6.001 9.580 -2.914 1.00 7.97 C ATOM 852 CG ARG A 54 5.466 10.955 -2.330 1.00 9.62 C ATOM 853 CD ARG A 54 6.101 11.202 -0.949 1.00 12.20 C ATOM 854 NE ARG A 54 5.358 12.304 -0.277 1.00 18.23 N ATOM 855 CZ ARG A 54 5.602 12.547 1.011 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.640 12.117 1.686 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.837 13.433 1.656 1.00 23.38 N ATOM 0 H ARG A 54 3.472 9.056 -3.822 1.00 8.53 H new ATOM 0 HA ARG A 54 6.104 9.842 -4.943 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.722 8.792 -2.214 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.090 9.626 -2.925 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.713 11.772 -3.008 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.380 10.929 -2.244 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.060 10.295 -0.346 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.153 11.466 -1.058 1.00 12.20 H new ATOM 0 HE ARG A 54 4.676 12.861 -0.792 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.346 11.544 1.225 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.741 12.356 2.673 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.082 13.910 1.163 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.008 13.632 2.642 1.00 23.38 H new ATOM 871 N THR A 55 7.144 7.422 -4.673 1.00 9.05 N ATOM 872 CA THR A 55 7.636 6.072 -4.914 1.00 9.03 C ATOM 873 C THR A 55 7.884 5.262 -3.713 1.00 8.15 C ATOM 874 O THR A 55 8.172 5.890 -2.693 1.00 5.91 O ATOM 875 CB THR A 55 8.776 5.881 -5.998 1.00 11.15 C ATOM 876 OG1 THR A 55 10.024 6.395 -5.378 1.00 11.95 O ATOM 877 CG2 THR A 55 8.373 6.616 -7.196 1.00 11.71 C ATOM 0 H THR A 55 7.886 8.089 -4.458 1.00 9.05 H new ATOM 0 HA THR A 55 6.749 5.661 -5.395 1.00 9.03 H new ATOM 0 HB THR A 55 8.941 4.847 -6.299 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.808 7.133 -4.770 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.138 6.506 -7.965 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.427 6.219 -7.565 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.253 7.672 -6.952 1.00 11.71 H new ATOM 885 N LEU A 56 7.981 3.897 -3.714 1.00 6.91 N ATOM 886 CA LEU A 56 8.463 3.114 -2.555 1.00 8.29 C ATOM 887 C LEU A 56 9.863 3.593 -2.049 1.00 8.05 C ATOM 888 O LEU A 56 10.126 3.660 -0.860 1.00 10.17 O ATOM 889 CB LEU A 56 8.656 1.649 -3.038 1.00 6.60 C ATOM 890 CG LEU A 56 7.348 0.841 -3.216 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.691 -0.584 -3.449 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.497 0.977 -1.959 1.00 8.64 C ATOM 0 H LEU A 56 7.727 3.322 -4.517 1.00 6.91 H new ATOM 0 HA LEU A 56 7.738 3.226 -1.749 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.189 1.663 -3.989 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.293 1.128 -2.323 1.00 6.60 H new ATOM 0 HG LEU A 56 6.784 1.221 -4.068 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.776 -1.162 -3.576 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.301 -0.669 -4.348 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.248 -0.969 -2.595 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.575 0.409 -2.081 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.050 0.592 -1.102 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.257 2.027 -1.794 1.00 8.64 H new ATOM 904 N SER A 57 10.788 3.992 -2.930 1.00 8.92 N ATOM 905 CA SER A 57 12.175 4.510 -2.642 1.00 9.00 C ATOM 906 C SER A 57 12.176 5.706 -1.735 1.00 9.44 C ATOM 907 O SER A 57 12.945 5.815 -0.756 1.00 10.91 O ATOM 908 CB SER A 57 12.979 4.823 -3.910 1.00 10.32 C ATOM 909 OG SER A 57 14.351 4.906 -3.672 1.00 13.59 O ATOM 0 H SER A 57 10.598 3.969 -3.932 1.00 8.92 H new ATOM 0 HA SER A 57 12.669 3.687 -2.125 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.790 4.050 -4.655 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.630 5.765 -4.333 1.00 10.32 H new ATOM 0 HG SER A 57 14.817 5.105 -4.511 1.00 13.59 H new ATOM 915 N ASP A 58 11.219 6.611 -1.989 1.00 9.11 N ATOM 916 CA ASP A 58 11.188 7.907 -1.286 1.00 7.91 C ATOM 917 C ASP A 58 10.762 7.772 0.197 1.00 9.12 C ATOM 918 O ASP A 58 11.024 8.636 1.013 1.00 8.61 O ATOM 919 CB ASP A 58 10.071 8.779 -1.921 1.00 8.41 C ATOM 920 CG ASP A 58 10.375 9.123 -3.331 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.373 9.800 -3.553 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.598 8.760 -4.244 1.00 11.70 O ATOM 0 H ASP A 58 10.467 6.475 -2.664 1.00 9.11 H new ATOM 0 HA ASP A 58 12.192 8.324 -1.360 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.122 8.245 -1.874 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.951 9.694 -1.341 1.00 8.41 H new ATOM 927 N TYR A 59 10.084 6.659 0.540 1.00 7.97 N ATOM 928 CA TYR A 59 9.714 6.339 1.917 1.00 8.45 C ATOM 929 C TYR A 59 10.569 5.245 2.470 1.00 10.98 C ATOM 930 O TYR A 59 10.266 4.610 3.496 1.00 12.95 O ATOM 931 CB TYR A 59 8.288 5.739 1.905 1.00 7.94 C ATOM 932 CG TYR A 59 7.258 6.820 2.003 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.154 7.540 3.197 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.302 7.133 0.962 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.194 8.522 3.294 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.343 8.086 1.070 1.00 6.52 C ATOM 937 CZ TYR A 59 5.291 8.799 2.272 1.00 6.76 C ATOM 938 OH TYR A 59 4.295 9.777 2.481 1.00 7.63 O ATOM 0 H TYR A 59 9.781 5.960 -0.138 1.00 7.97 H new ATOM 0 HA TYR A 59 9.812 7.252 2.505 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.136 5.167 0.989 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.173 5.044 2.737 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.813 7.330 4.026 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.356 6.572 0.041 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.139 9.103 4.203 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.651 8.285 0.265 1.00 6.52 H new ATOM 0 HH TYR A 59 4.628 10.455 3.106 1.00 7.63 H new ATOM 948 N ASN A 60 11.645 4.837 1.781 1.00 12.38 N ATOM 949 CA ASN A 60 12.559 3.710 2.123 1.00 13.94 C ATOM 950 C ASN A 60 11.876 2.406 2.319 1.00 14.16 C ATOM 951 O ASN A 60 12.314 1.562 3.128 1.00 14.26 O ATOM 952 CB ASN A 60 13.544 4.088 3.316 1.00 19.23 C ATOM 953 CG ASN A 60 14.113 5.518 3.174 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.706 6.467 3.798 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.103 5.701 2.244 1.00 24.09 N ATOM 0 H ASN A 60 11.927 5.304 0.919 1.00 12.38 H new ATOM 0 HA ASN A 60 13.176 3.554 1.238 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.013 4.003 4.264 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.366 3.373 3.346 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.488 6.632 2.085 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.455 4.906 1.711 1.00 24.09 H new ATOM 962 N ILE A 61 10.789 2.111 1.595 1.00 11.08 N ATOM 963 CA ILE A 61 10.102 0.846 1.727 1.00 11.78 C ATOM 964 C ILE A 61 10.994 -0.304 1.169 1.00 13.74 C ATOM 965 O ILE A 61 11.361 -0.359 0.012 1.00 14.60 O ATOM 966 CB ILE A 61 8.643 0.774 1.234 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.845 1.847 2.001 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.022 -0.608 1.420 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.483 2.203 1.352 1.00 11.42 C ATOM 0 H ILE A 61 10.374 2.744 0.911 1.00 11.08 H new ATOM 0 HA ILE A 61 9.961 0.720 2.800 1.00 11.78 H new ATOM 0 HB ILE A 61 8.618 0.960 0.160 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.671 1.497 3.019 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.449 2.752 2.074 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.995 -0.597 1.055 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.599 -1.344 0.860 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.028 -0.870 2.478 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.983 2.964 1.951 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.649 2.584 0.344 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.859 1.311 1.304 1.00 11.42 H new ATOM 981 N GLN A 62 11.382 -1.247 2.048 1.00 13.97 N ATOM 982 CA GLN A 62 12.374 -2.333 1.709 1.00 15.52 C ATOM 983 C GLN A 62 11.679 -3.707 1.680 1.00 13.94 C ATOM 984 O GLN A 62 10.531 -3.891 2.036 1.00 12.15 O ATOM 985 CB GLN A 62 13.522 -2.336 2.696 1.00 19.53 C ATOM 986 CG GLN A 62 14.339 -1.024 2.898 1.00 26.38 C ATOM 987 CD GLN A 62 14.972 -0.559 1.579 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.653 0.504 0.981 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.920 -1.345 1.052 1.00 32.71 N ATOM 0 H GLN A 62 11.033 -1.295 3.005 1.00 13.97 H new ATOM 0 HA GLN A 62 12.779 -2.131 0.717 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.122 -2.629 3.667 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.219 -3.116 2.390 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.687 -0.242 3.288 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.119 -1.188 3.641 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.188 -2.208 1.525 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.374 -1.081 0.178 1.00 32.71 H new ATOM 998 N LYS A 63 12.420 -4.753 1.208 1.00 11.73 N ATOM 999 CA LYS A 63 11.926 -6.110 1.177 1.00 11.97 C ATOM 1000 C LYS A 63 11.488 -6.595 2.506 1.00 10.41 C ATOM 1001 O LYS A 63 11.984 -6.256 3.585 1.00 9.59 O ATOM 1002 CB LYS A 63 13.040 -6.990 0.609 1.00 13.73 C ATOM 1003 CG LYS A 63 14.328 -7.203 1.469 1.00 16.98 C ATOM 1004 CD LYS A 63 15.066 -8.448 1.010 1.00 20.19 C ATOM 1005 CE LYS A 63 16.268 -8.813 1.954 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.415 -7.816 1.849 1.00 25.97 N ATOM 0 H LYS A 63 13.368 -4.651 0.846 1.00 11.73 H new ATOM 0 HA LYS A 63 11.036 -6.152 0.549 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.614 -7.971 0.399 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.345 -6.564 -0.347 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.979 -6.333 1.383 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.060 -7.298 2.521 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.370 -9.286 0.971 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.437 -8.295 -0.003 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.917 -8.851 2.985 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.633 -9.809 1.704 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.182 -8.101 2.490 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.770 -7.797 0.872 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.077 -6.869 2.113 1.00 25.97 H new ATOM 1020 N GLU A 64 10.329 -7.335 2.487 1.00 10.04 N ATOM 1021 CA GLU A 64 9.668 -7.965 3.671 1.00 10.94 C ATOM 1022 C GLU A 64 9.002 -6.960 4.557 1.00 9.74 C ATOM 1023 O GLU A 64 8.501 -7.390 5.624 1.00 9.42 O ATOM 1024 CB GLU A 64 10.629 -8.998 4.328 1.00 18.31 C ATOM 1025 CG GLU A 64 11.000 -10.199 3.374 1.00 24.16 C ATOM 1026 CD GLU A 64 11.942 -11.264 3.972 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.647 -11.673 5.099 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.891 -11.737 3.258 1.00 31.72 O ATOM 0 H GLU A 64 9.820 -7.511 1.621 1.00 10.04 H new ATOM 0 HA GLU A 64 8.811 -8.564 3.361 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.544 -8.490 4.634 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.165 -9.391 5.233 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.078 -10.690 3.063 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.464 -9.794 2.475 1.00 24.16 H new ATOM 1035 N SER A 65 9.013 -5.665 4.196 1.00 6.85 N ATOM 1036 CA SER A 65 8.320 -4.648 4.911 1.00 6.90 C ATOM 1037 C SER A 65 6.833 -4.911 5.001 1.00 4.72 C ATOM 1038 O SER A 65 6.244 -5.421 4.064 1.00 3.91 O ATOM 1039 CB SER A 65 8.531 -3.227 4.360 1.00 7.28 C ATOM 1040 OG SER A 65 8.136 -2.207 5.283 1.00 10.56 O ATOM 0 H SER A 65 9.520 -5.318 3.382 1.00 6.85 H new ATOM 0 HA SER A 65 8.765 -4.692 5.905 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.583 -3.093 4.107 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.964 -3.113 3.436 1.00 7.28 H new ATOM 0 HG SER A 65 8.641 -1.387 5.100 1.00 10.56 H new ATOM 1046 N THR A 66 6.264 -4.618 6.151 1.00 4.48 N ATOM 1047 CA THR A 66 4.914 -4.852 6.442 1.00 3.80 C ATOM 1048 C THR A 66 4.258 -3.496 6.418 1.00 4.60 C ATOM 1049 O THR A 66 4.442 -2.655 7.303 1.00 5.33 O ATOM 1050 CB THR A 66 4.611 -5.579 7.776 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.997 -6.918 7.733 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.087 -5.676 7.884 1.00 3.40 C ATOM 0 H THR A 66 6.774 -4.193 6.925 1.00 4.48 H new ATOM 0 HA THR A 66 4.526 -5.549 5.699 1.00 3.80 H new ATOM 0 HB THR A 66 5.120 -5.040 8.575 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.793 -7.345 8.591 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.819 -6.183 8.811 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.658 -4.674 7.881 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.697 -6.240 7.037 1.00 3.40 H new ATOM 1060 N LEU A 67 3.317 -3.314 5.404 1.00 4.17 N ATOM 1061 CA LEU A 67 2.484 -2.176 5.248 1.00 3.85 C ATOM 1062 C LEU A 67 1.041 -2.527 5.761 1.00 3.80 C ATOM 1063 O LEU A 67 0.619 -3.685 5.790 1.00 5.54 O ATOM 1064 CB LEU A 67 2.352 -1.722 3.834 1.00 7.18 C ATOM 1065 CG LEU A 67 3.661 -1.482 3.011 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.355 -0.829 1.683 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.644 -0.569 3.775 1.00 11.66 C ATOM 0 H LEU A 67 3.161 -4.016 4.680 1.00 4.17 H new ATOM 0 HA LEU A 67 2.952 -1.373 5.818 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.754 -2.461 3.301 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.783 -0.792 3.834 1.00 7.18 H new ATOM 0 HG LEU A 67 4.114 -2.461 2.851 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.282 -0.674 1.132 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.693 -1.473 1.105 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.869 0.132 1.853 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.543 -0.421 3.177 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.172 0.395 3.965 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.911 -1.035 4.723 1.00 11.66 H new ATOM 1079 N HIS A 68 0.275 -1.484 6.153 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.110 -1.599 6.652 1.00 4.17 C ATOM 1081 C HIS A 68 -2.029 -0.953 5.653 1.00 5.32 C ATOM 1082 O HIS A 68 -1.691 0.008 4.976 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.300 -1.136 8.116 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.847 -2.126 9.184 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.412 -2.642 9.369 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.628 -2.842 9.991 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.260 -3.678 10.224 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.922 -3.819 10.681 1.00 16.30 N ATOM 0 H HIS A 68 0.611 -0.521 6.130 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.376 -2.653 6.725 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.755 -0.203 8.257 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.356 -0.916 8.275 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.691 -2.681 10.097 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.074 -4.333 10.498 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.263 -4.482 11.377 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.219 -1.561 5.439 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.259 -1.110 4.491 1.00 3.97 C ATOM 1098 C LEU A 69 -5.565 -0.832 5.137 1.00 5.07 C ATOM 1099 O LEU A 69 -6.118 -1.706 5.807 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.560 -2.165 3.451 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.686 -1.927 2.458 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.425 -0.554 1.722 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.633 -3.166 1.476 1.00 9.96 C ATOM 0 H LEU A 69 -3.489 -2.408 5.940 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.840 -0.202 4.058 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.647 -2.331 2.879 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.779 -3.093 3.979 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.673 -1.853 2.914 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.225 -0.368 1.005 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.399 0.253 2.455 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.471 -0.598 1.198 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.418 -3.069 0.726 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.661 -3.198 0.983 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.783 -4.085 2.042 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.023 0.412 4.974 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.365 0.855 5.344 1.00 6.26 C ATOM 1117 C VAL A 70 -8.041 1.472 4.151 1.00 9.22 C ATOM 1118 O VAL A 70 -7.407 1.704 3.107 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.377 1.733 6.594 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.691 1.032 7.728 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.697 3.063 6.250 1.00 8.54 C ATOM 0 H VAL A 70 -5.454 1.156 4.570 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.953 -0.015 5.635 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.400 1.929 6.916 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.707 1.669 8.612 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.209 0.098 7.945 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.658 0.819 7.453 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.694 3.708 7.129 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.671 2.876 5.933 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.242 3.552 5.443 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.342 1.786 4.278 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.178 2.123 3.155 1.00 16.06 C ATOM 1133 C LEU A 71 -10.854 3.503 3.445 1.00 18.09 C ATOM 1134 O LEU A 71 -11.578 3.691 4.441 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.277 1.085 2.851 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.747 -0.289 2.421 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.886 -1.299 2.220 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.743 -0.159 1.261 1.00 19.57 C ATOM 0 H LEU A 71 -9.828 1.808 5.175 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.533 2.151 2.277 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.898 0.960 3.738 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.921 1.476 2.063 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.162 -0.722 3.233 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.471 -2.260 1.916 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.434 -1.420 3.154 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.563 -0.935 1.447 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.384 -1.149 0.978 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.233 0.308 0.406 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.900 0.456 1.577 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.660 4.479 2.530 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.155 5.777 2.716 1.00 25.83 C ATOM 1152 C ARG A 72 -12.676 5.891 2.798 1.00 27.74 C ATOM 1153 O ARG A 72 -13.410 5.234 2.078 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.576 6.708 1.566 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.749 8.242 1.783 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.171 9.129 0.653 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.386 10.598 1.002 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.712 11.564 0.276 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.095 11.254 -0.826 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.780 12.802 0.721 1.00 35.02 N ATOM 0 H ARG A 72 -10.150 4.345 1.657 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.814 6.102 3.699 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.513 6.494 1.452 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.059 6.436 0.627 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.811 8.462 1.890 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.270 8.518 2.723 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.108 8.926 0.524 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.657 8.894 -0.294 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.016 10.864 1.758 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.105 10.291 -1.163 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.601 11.974 -1.354 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.312 13.012 1.565 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.300 13.551 0.221 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.125 6.741 3.686 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.492 7.153 3.820 1.00 30.76 C ATOM 1176 C LEU A 73 -14.827 8.604 3.466 1.00 32.18 C ATOM 1177 O LEU A 73 -14.005 9.492 3.675 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.007 6.957 5.231 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.120 5.484 5.760 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.786 5.645 7.130 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.915 4.523 4.849 1.00 29.11 C ATOM 0 H LEU A 73 -12.512 7.185 4.369 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.971 6.508 3.083 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.354 7.509 5.908 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.994 7.415 5.296 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.138 5.012 5.796 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.913 4.665 7.590 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.159 6.268 7.768 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -16.761 6.117 7.007 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.937 3.530 5.299 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.934 4.892 4.732 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.435 4.468 3.872 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.969 8.924 2.876 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.435 10.285 2.694 1.00 35.33 C ATOM 1195 C ARG A 74 -17.072 10.813 3.947 1.00 36.22 C ATOM 1196 O ARG A 74 -17.253 12.039 4.070 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.440 10.401 1.523 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.837 9.932 0.197 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.687 10.791 -0.208 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.252 10.315 -1.556 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.057 10.474 -2.132 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.166 11.271 -1.595 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.756 9.893 -3.339 1.00 41.93 N ATOM 0 H ARG A 74 -16.611 8.225 2.502 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.556 10.884 2.456 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.327 9.808 1.747 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.765 11.437 1.426 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.506 8.898 0.291 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.601 9.953 -0.580 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.981 11.840 -0.244 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.872 10.713 0.512 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.950 9.809 -2.101 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.384 11.773 -0.734 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.255 11.390 -2.038 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.453 9.323 -3.819 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.835 10.031 -3.756 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.368 9.933 4.887 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.773 10.339 6.168 1.00 36.07 C ATOM 1219 C GLY A 75 -16.673 10.452 7.208 1.00 36.16 C ATOM 1220 O GLY A 75 -16.925 10.706 8.363 1.00 36.26 O ATOM 0 H GLY A 75 -17.326 8.922 4.757 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.265 11.308 6.082 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.519 9.633 6.532 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.422 10.200 6.788 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.241 10.532 7.625 1.00 36.19 C ATOM 1226 C GLY A 76 -13.012 10.506 6.729 1.00 36.20 C ATOM 1227 O GLY A 76 -12.813 11.467 5.913 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.232 9.506 6.833 1.00 0.00 O ATOM 0 H GLY A 76 -15.197 9.774 5.889 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.360 11.515 8.081 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.136 9.814 8.438 1.00 36.19 H new TER 1232 GLY A 76