USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 458 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 34 TYR OH : rot 180:sc= 0.254 USER MOD Set 1.2: A 72 MET CE :methyl -173:sc= -1.08 (180deg=-1.13) USER MOD Set 2.1: A 49 ASN : amide:sc= -0.577 K(o=-2,f=-4!) USER MOD Set 2.2: A 56 GLN : amide:sc= -1.38 K(o=-2,f=-0.33) USER MOD Single : A 14 TYR OH : rot 4:sc= -0.688 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 20 GLN : amide:sc= 0.453 K(o=0.45,f=-0.31) USER MOD Single : A 21 THR OG1 : rot -31:sc= 0.437 USER MOD Single : A 23 GLN : amide:sc= -0.0386 X(o=-0.039,f=-0.055) USER MOD Single : A 26 MET CE :methyl -165:sc= -1.12 (180deg=-1.28) USER MOD Single : A 30 MET CE :methyl -145:sc= -0.521 (180deg=-2.56!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -5.66! K(o=-5.7!,f=-2.7) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.0104 X(o=-0.01,f=-0.31) USER MOD Single : A 61 SER OG : rot -179:sc= 0.00843 USER MOD Single : A 62 THR OG1 : rot -167:sc= 0.935 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 66 TYR OH : rot -129:sc= -0.33 USER MOD Single : A 69 HIS : no HD1:sc= -0.587 K(o=-0.59,f=-0.041) USER MOD Single : A 71 HIS : no HD1:sc= -0.88 K(o=-0.88,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 14 -12.283 4.844 -5.818 1.00 0.00 N ATOM 2 CA TYR A 14 -11.252 5.215 -4.818 1.00 0.00 C ATOM 3 C TYR A 14 -9.874 4.600 -5.162 1.00 0.00 C ATOM 4 O TYR A 14 -8.833 5.215 -4.908 1.00 0.00 O ATOM 5 CB TYR A 14 -11.721 4.776 -3.401 1.00 0.00 C ATOM 6 CG TYR A 14 -10.699 4.982 -2.268 1.00 0.00 C ATOM 7 CD1 TYR A 14 -10.299 6.264 -1.875 1.00 0.00 C ATOM 8 CD2 TYR A 14 -10.131 3.893 -1.596 1.00 0.00 C ATOM 9 CE1 TYR A 14 -9.379 6.444 -0.859 1.00 0.00 C ATOM 10 CE2 TYR A 14 -9.215 4.073 -0.581 1.00 0.00 C ATOM 11 CZ TYR A 14 -8.842 5.348 -0.217 1.00 0.00 C ATOM 12 OH TYR A 14 -7.929 5.531 0.793 1.00 0.00 O ATOM 0 HA TYR A 14 -11.128 6.298 -4.835 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -12.628 5.326 -3.152 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -11.988 3.720 -3.437 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -10.716 7.127 -2.373 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.416 2.890 -1.879 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.081 7.441 -0.569 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.792 3.218 -0.074 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.829 6.489 0.974 1.00 0.00 H new ATOM 22 N GLY A 15 -9.899 3.402 -5.762 1.00 0.00 N ATOM 23 CA GLY A 15 -8.687 2.708 -6.195 1.00 0.00 C ATOM 24 C GLY A 15 -8.000 3.386 -7.369 1.00 0.00 C ATOM 25 O GLY A 15 -6.765 3.415 -7.458 1.00 0.00 O ATOM 0 H GLY A 15 -10.760 2.891 -5.959 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.991 2.649 -5.359 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.940 1.685 -6.471 1.00 0.00 H new ATOM 29 N GLU A 16 -8.816 3.906 -8.288 1.00 0.00 N ATOM 30 CA GLU A 16 -8.346 4.684 -9.438 1.00 0.00 C ATOM 31 C GLU A 16 -7.816 6.050 -8.970 1.00 0.00 C ATOM 32 O GLU A 16 -6.846 6.562 -9.527 1.00 0.00 O ATOM 33 CB GLU A 16 -9.494 4.850 -10.473 1.00 0.00 C ATOM 34 CG GLU A 16 -9.847 3.574 -11.276 1.00 0.00 C ATOM 35 CD GLU A 16 -10.384 2.413 -10.415 1.00 0.00 C ATOM 36 OE1 GLU A 16 -11.533 2.499 -9.946 1.00 0.00 O ATOM 37 OE2 GLU A 16 -9.655 1.421 -10.188 1.00 0.00 O ATOM 0 H GLU A 16 -9.830 3.799 -8.256 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.527 4.152 -9.923 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.388 5.189 -9.949 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.218 5.637 -11.175 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.593 3.827 -12.030 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.958 3.236 -11.808 1.00 0.00 H new ATOM 44 N TYR A 17 -8.446 6.608 -7.915 1.00 0.00 N ATOM 45 CA TYR A 17 -8.095 7.933 -7.374 1.00 0.00 C ATOM 46 C TYR A 17 -6.720 7.912 -6.673 1.00 0.00 C ATOM 47 O TYR A 17 -5.871 8.778 -6.946 1.00 0.00 O ATOM 48 CB TYR A 17 -9.193 8.418 -6.380 1.00 0.00 C ATOM 49 CG TYR A 17 -8.780 9.644 -5.539 1.00 0.00 C ATOM 50 CD1 TYR A 17 -8.728 10.921 -6.101 1.00 0.00 C ATOM 51 CD2 TYR A 17 -8.405 9.511 -4.193 1.00 0.00 C ATOM 52 CE1 TYR A 17 -8.321 12.014 -5.357 1.00 0.00 C ATOM 53 CE2 TYR A 17 -8.003 10.604 -3.449 1.00 0.00 C ATOM 54 CZ TYR A 17 -7.963 11.852 -4.034 1.00 0.00 C ATOM 55 OH TYR A 17 -7.551 12.945 -3.297 1.00 0.00 O ATOM 0 H TYR A 17 -9.210 6.152 -7.417 1.00 0.00 H new ATOM 0 HA TYR A 17 -8.035 8.628 -8.211 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.095 8.662 -6.941 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.448 7.598 -5.708 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -9.010 11.058 -7.134 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.431 8.536 -3.730 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.283 12.993 -5.811 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.721 10.481 -2.414 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.336 12.662 -2.384 1.00 0.00 H new ATOM 65 N VAL A 18 -6.517 6.925 -5.769 1.00 0.00 N ATOM 66 CA VAL A 18 -5.263 6.792 -4.993 1.00 0.00 C ATOM 67 C VAL A 18 -4.059 6.626 -5.929 1.00 0.00 C ATOM 68 O VAL A 18 -3.018 7.237 -5.709 1.00 0.00 O ATOM 69 CB VAL A 18 -5.301 5.629 -3.921 1.00 0.00 C ATOM 70 CG1 VAL A 18 -6.313 5.942 -2.798 1.00 0.00 C ATOM 71 CG2 VAL A 18 -5.594 4.259 -4.567 1.00 0.00 C ATOM 0 H VAL A 18 -7.210 6.206 -5.559 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.157 7.720 -4.431 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.308 5.569 -3.475 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.318 5.126 -2.075 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.027 6.868 -2.298 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.309 6.054 -3.227 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.611 3.489 -3.796 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.562 4.292 -5.068 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.817 4.026 -5.295 1.00 0.00 H new ATOM 81 N GLN A 19 -4.271 5.876 -7.026 1.00 0.00 N ATOM 82 CA GLN A 19 -3.245 5.600 -8.049 1.00 0.00 C ATOM 83 C GLN A 19 -2.625 6.900 -8.606 1.00 0.00 C ATOM 84 O GLN A 19 -1.425 6.954 -8.887 1.00 0.00 O ATOM 85 CB GLN A 19 -3.886 4.771 -9.197 1.00 0.00 C ATOM 86 CG GLN A 19 -2.937 4.416 -10.363 1.00 0.00 C ATOM 87 CD GLN A 19 -3.618 3.638 -11.496 1.00 0.00 C ATOM 88 OE1 GLN A 19 -4.544 2.856 -11.272 1.00 0.00 O ATOM 89 NE2 GLN A 19 -3.181 3.865 -12.726 1.00 0.00 N ATOM 0 H GLN A 19 -5.170 5.439 -7.229 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.437 5.033 -7.585 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.282 3.846 -8.778 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.733 5.328 -9.596 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.514 5.335 -10.768 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.106 3.826 -9.977 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.413 4.518 -12.882 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.613 3.387 -13.517 1.00 0.00 H new ATOM 98 N GLN A 20 -3.462 7.945 -8.712 1.00 0.00 N ATOM 99 CA GLN A 20 -3.074 9.236 -9.312 1.00 0.00 C ATOM 100 C GLN A 20 -2.317 10.108 -8.296 1.00 0.00 C ATOM 101 O GLN A 20 -1.313 10.744 -8.631 1.00 0.00 O ATOM 102 CB GLN A 20 -4.334 9.992 -9.836 1.00 0.00 C ATOM 103 CG GLN A 20 -5.327 9.100 -10.609 1.00 0.00 C ATOM 104 CD GLN A 20 -4.669 8.236 -11.695 1.00 0.00 C ATOM 105 OE1 GLN A 20 -3.704 8.646 -12.344 1.00 0.00 O ATOM 106 NE2 GLN A 20 -5.185 7.028 -11.907 1.00 0.00 N ATOM 0 H GLN A 20 -4.428 7.920 -8.384 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.410 9.033 -10.152 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.851 10.444 -8.990 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.012 10.806 -10.485 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.842 8.449 -9.903 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.085 9.732 -11.071 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.984 6.711 -11.357 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.782 6.419 -12.619 1.00 0.00 H new ATOM 115 N THR A 21 -2.821 10.121 -7.046 1.00 0.00 N ATOM 116 CA THR A 21 -2.297 10.985 -5.965 1.00 0.00 C ATOM 117 C THR A 21 -1.199 10.267 -5.116 1.00 0.00 C ATOM 118 O THR A 21 -0.692 10.842 -4.148 1.00 0.00 O ATOM 119 CB THR A 21 -3.489 11.503 -5.070 1.00 0.00 C ATOM 120 OG1 THR A 21 -3.041 12.430 -4.061 1.00 0.00 O ATOM 121 CG2 THR A 21 -4.261 10.352 -4.410 1.00 0.00 C ATOM 0 H THR A 21 -3.603 9.534 -6.756 1.00 0.00 H new ATOM 0 HA THR A 21 -1.808 11.845 -6.422 1.00 0.00 H new ATOM 0 HB THR A 21 -4.166 12.026 -5.746 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.127 12.202 -3.790 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.071 10.758 -3.804 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.675 9.702 -5.181 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.586 9.778 -3.775 1.00 0.00 H new ATOM 129 N LEU A 22 -0.821 9.023 -5.495 1.00 0.00 N ATOM 130 CA LEU A 22 0.253 8.254 -4.802 1.00 0.00 C ATOM 131 C LEU A 22 1.654 8.828 -5.177 1.00 0.00 C ATOM 132 O LEU A 22 2.009 8.877 -6.357 1.00 0.00 O ATOM 133 CB LEU A 22 0.176 6.708 -5.148 1.00 0.00 C ATOM 134 CG LEU A 22 -0.061 5.702 -3.952 1.00 0.00 C ATOM 135 CD1 LEU A 22 0.677 6.134 -2.673 1.00 0.00 C ATOM 136 CD2 LEU A 22 -1.552 5.455 -3.677 1.00 0.00 C ATOM 0 H LEU A 22 -1.243 8.525 -6.279 1.00 0.00 H new ATOM 0 HA LEU A 22 0.102 8.360 -3.728 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.627 6.565 -5.871 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.105 6.428 -5.644 1.00 0.00 H new ATOM 0 HG LEU A 22 0.367 4.752 -4.271 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.484 5.412 -1.880 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.748 6.180 -2.869 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.323 7.117 -2.363 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.658 4.757 -2.847 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.036 6.398 -3.423 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.021 5.035 -4.566 1.00 0.00 H new ATOM 148 N GLN A 23 2.435 9.256 -4.163 1.00 0.00 N ATOM 149 CA GLN A 23 3.796 9.828 -4.350 1.00 0.00 C ATOM 150 C GLN A 23 4.878 8.797 -3.953 1.00 0.00 C ATOM 151 O GLN A 23 4.753 8.170 -2.892 1.00 0.00 O ATOM 152 CB GLN A 23 3.964 11.120 -3.495 1.00 0.00 C ATOM 153 CG GLN A 23 3.137 12.326 -3.975 1.00 0.00 C ATOM 154 CD GLN A 23 3.595 12.836 -5.338 1.00 0.00 C ATOM 155 OE1 GLN A 23 3.081 12.432 -6.376 1.00 0.00 O ATOM 156 NE2 GLN A 23 4.597 13.708 -5.341 1.00 0.00 N ATOM 0 H GLN A 23 2.143 9.217 -3.186 1.00 0.00 H new ATOM 0 HA GLN A 23 3.917 10.079 -5.404 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.688 10.895 -2.465 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.017 11.400 -3.489 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.085 12.044 -4.030 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.214 13.131 -3.244 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.001 14.023 -4.459 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.962 14.062 -6.225 1.00 0.00 H new ATOM 165 N PRO A 24 5.943 8.578 -4.800 1.00 0.00 N ATOM 166 CA PRO A 24 7.073 7.673 -4.462 1.00 0.00 C ATOM 167 C PRO A 24 7.899 8.227 -3.289 1.00 0.00 C ATOM 168 O PRO A 24 8.823 9.028 -3.485 1.00 0.00 O ATOM 169 CB PRO A 24 7.893 7.567 -5.788 1.00 0.00 C ATOM 170 CG PRO A 24 6.985 8.125 -6.848 1.00 0.00 C ATOM 171 CD PRO A 24 6.131 9.162 -6.150 1.00 0.00 C ATOM 0 HA PRO A 24 6.744 6.691 -4.121 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.822 8.134 -5.725 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.164 6.534 -6.004 1.00 0.00 H new ATOM 0 HG2 PRO A 24 7.559 8.572 -7.660 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.368 7.341 -7.288 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.627 10.131 -6.106 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.180 9.314 -6.661 1.00 0.00 H new ATOM 179 N GLY A 25 7.502 7.843 -2.064 1.00 0.00 N ATOM 180 CA GLY A 25 8.171 8.280 -0.839 1.00 0.00 C ATOM 181 C GLY A 25 7.200 8.739 0.234 1.00 0.00 C ATOM 182 O GLY A 25 7.615 9.029 1.366 1.00 0.00 O ATOM 0 H GLY A 25 6.709 7.222 -1.901 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.775 7.461 -0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.855 9.095 -1.076 1.00 0.00 H new ATOM 186 N MET A 26 5.898 8.806 -0.111 1.00 0.00 N ATOM 187 CA MET A 26 4.840 9.100 0.867 1.00 0.00 C ATOM 188 C MET A 26 4.518 7.817 1.617 1.00 0.00 C ATOM 189 O MET A 26 4.676 6.716 1.071 1.00 0.00 O ATOM 190 CB MET A 26 3.527 9.671 0.231 1.00 0.00 C ATOM 191 CG MET A 26 2.632 8.659 -0.528 1.00 0.00 C ATOM 192 SD MET A 26 0.894 9.163 -0.611 1.00 0.00 S ATOM 193 CE MET A 26 0.997 10.780 -1.368 1.00 0.00 C ATOM 0 H MET A 26 5.558 8.660 -1.061 1.00 0.00 H new ATOM 0 HA MET A 26 5.219 9.879 1.529 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.933 10.125 1.024 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.801 10.469 -0.459 1.00 0.00 H new ATOM 0 HG2 MET A 26 3.016 8.533 -1.541 1.00 0.00 H new ATOM 0 HG3 MET A 26 2.699 7.687 -0.039 1.00 0.00 H new ATOM 0 HE1 MET A 26 0.051 11.305 -1.235 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.798 11.351 -0.899 1.00 0.00 H new ATOM 0 HE3 MET A 26 1.205 10.671 -2.432 1.00 0.00 H new ATOM 203 N ARG A 27 4.039 7.964 2.846 1.00 0.00 N ATOM 204 CA ARG A 27 3.632 6.836 3.663 1.00 0.00 C ATOM 205 C ARG A 27 2.186 6.493 3.317 1.00 0.00 C ATOM 206 O ARG A 27 1.447 7.309 2.736 1.00 0.00 O ATOM 207 CB ARG A 27 3.778 7.113 5.192 1.00 0.00 C ATOM 208 CG ARG A 27 2.702 8.040 5.792 1.00 0.00 C ATOM 209 CD ARG A 27 2.749 8.097 7.322 1.00 0.00 C ATOM 210 NE ARG A 27 3.937 8.816 7.820 1.00 0.00 N ATOM 211 CZ ARG A 27 4.521 8.642 9.011 1.00 0.00 C ATOM 212 NH1 ARG A 27 4.080 7.736 9.879 1.00 0.00 N ATOM 213 NH2 ARG A 27 5.556 9.395 9.335 1.00 0.00 N ATOM 0 H ARG A 27 3.923 8.870 3.301 1.00 0.00 H new ATOM 0 HA ARG A 27 4.292 5.996 3.445 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.753 6.161 5.722 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.758 7.554 5.374 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.832 9.046 5.392 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.717 7.696 5.476 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.849 8.587 7.693 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.747 7.083 7.721 1.00 0.00 H new ATOM 0 HE ARG A 27 4.352 9.510 7.198 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.277 7.152 9.643 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.545 7.625 10.780 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.900 10.098 8.681 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.012 9.274 10.240 1.00 0.00 H new ATOM 227 N VAL A 28 1.782 5.297 3.706 1.00 0.00 N ATOM 228 CA VAL A 28 0.439 4.771 3.468 1.00 0.00 C ATOM 229 C VAL A 28 -0.061 4.147 4.774 1.00 0.00 C ATOM 230 O VAL A 28 0.697 4.029 5.742 1.00 0.00 O ATOM 231 CB VAL A 28 0.379 3.722 2.274 1.00 0.00 C ATOM 232 CG1 VAL A 28 0.983 4.300 0.968 1.00 0.00 C ATOM 233 CG2 VAL A 28 1.031 2.372 2.661 1.00 0.00 C ATOM 0 H VAL A 28 2.387 4.646 4.207 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.206 5.594 3.160 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.674 3.523 2.077 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.923 3.552 0.177 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.425 5.188 0.671 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.026 4.567 1.137 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.969 1.683 1.818 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.077 2.534 2.921 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.506 1.947 3.516 1.00 0.00 H new ATOM 243 N ARG A 29 -1.334 3.781 4.795 1.00 0.00 N ATOM 244 CA ARG A 29 -1.985 3.143 5.937 1.00 0.00 C ATOM 245 C ARG A 29 -2.859 1.986 5.398 1.00 0.00 C ATOM 246 O ARG A 29 -3.519 2.119 4.364 1.00 0.00 O ATOM 247 CB ARG A 29 -2.791 4.231 6.718 1.00 0.00 C ATOM 248 CG ARG A 29 -3.222 3.876 8.170 1.00 0.00 C ATOM 249 CD ARG A 29 -4.355 2.843 8.242 1.00 0.00 C ATOM 250 NE ARG A 29 -4.915 2.710 9.598 1.00 0.00 N ATOM 251 CZ ARG A 29 -6.097 2.139 9.901 1.00 0.00 C ATOM 252 NH1 ARG A 29 -6.852 1.577 8.961 1.00 0.00 N ATOM 253 NH2 ARG A 29 -6.500 2.123 11.162 1.00 0.00 N ATOM 0 H ARG A 29 -1.960 3.921 4.002 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.274 2.712 6.642 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.189 5.139 6.755 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.688 4.466 6.145 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.358 3.493 8.713 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.539 4.786 8.678 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.148 3.131 7.552 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.980 1.874 7.911 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.362 3.081 10.371 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.539 1.573 7.990 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.744 1.150 9.211 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.918 2.539 11.889 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.393 1.694 11.407 1.00 0.00 H new ATOM 267 N MET A 30 -2.827 0.853 6.106 1.00 0.00 N ATOM 268 CA MET A 30 -3.561 -0.366 5.747 1.00 0.00 C ATOM 269 C MET A 30 -4.989 -0.276 6.315 1.00 0.00 C ATOM 270 O MET A 30 -5.161 -0.287 7.536 1.00 0.00 O ATOM 271 CB MET A 30 -2.811 -1.600 6.332 1.00 0.00 C ATOM 272 CG MET A 30 -3.261 -2.978 5.818 1.00 0.00 C ATOM 273 SD MET A 30 -2.615 -3.421 4.176 1.00 0.00 S ATOM 274 CE MET A 30 -3.686 -2.544 3.031 1.00 0.00 C ATOM 0 H MET A 30 -2.280 0.755 6.961 1.00 0.00 H new ATOM 0 HA MET A 30 -3.620 -0.472 4.664 1.00 0.00 H new ATOM 0 HB2 MET A 30 -1.748 -1.486 6.120 1.00 0.00 H new ATOM 0 HB3 MET A 30 -2.923 -1.586 7.416 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.949 -3.738 6.534 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.350 -3.001 5.784 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.830 -3.146 2.134 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.651 -2.360 3.504 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.228 -1.593 2.760 1.00 0.00 H new ATOM 284 N LEU A 31 -6.006 -0.142 5.440 1.00 0.00 N ATOM 285 CA LEU A 31 -7.420 -0.016 5.878 1.00 0.00 C ATOM 286 C LEU A 31 -8.104 -1.398 5.966 1.00 0.00 C ATOM 287 O LEU A 31 -9.147 -1.538 6.609 1.00 0.00 O ATOM 288 CB LEU A 31 -8.200 0.992 4.954 1.00 0.00 C ATOM 289 CG LEU A 31 -8.385 0.619 3.434 1.00 0.00 C ATOM 290 CD1 LEU A 31 -9.583 -0.330 3.175 1.00 0.00 C ATOM 291 CD2 LEU A 31 -8.495 1.879 2.542 1.00 0.00 C ATOM 0 H LEU A 31 -5.880 -0.118 4.428 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.436 0.399 6.886 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -9.191 1.139 5.384 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.687 1.952 5.001 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.482 0.074 3.159 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.652 -0.546 2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.436 -1.260 3.725 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -10.504 0.147 3.509 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.622 1.579 1.502 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.354 2.473 2.855 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.587 2.474 2.640 1.00 0.00 H new ATOM 303 N ASP A 32 -7.477 -2.419 5.347 1.00 0.00 N ATOM 304 CA ASP A 32 -8.028 -3.791 5.259 1.00 0.00 C ATOM 305 C ASP A 32 -6.997 -4.789 5.802 1.00 0.00 C ATOM 306 O ASP A 32 -5.799 -4.547 5.714 1.00 0.00 O ATOM 307 CB ASP A 32 -8.373 -4.139 3.787 1.00 0.00 C ATOM 308 CG ASP A 32 -9.150 -5.460 3.648 1.00 0.00 C ATOM 309 OD1 ASP A 32 -10.383 -5.450 3.839 1.00 0.00 O ATOM 310 OD2 ASP A 32 -8.539 -6.512 3.354 1.00 0.00 O ATOM 0 H ASP A 32 -6.570 -2.317 4.891 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.940 -3.848 5.853 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -8.963 -3.330 3.357 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -7.451 -4.203 3.209 1.00 0.00 H new ATOM 315 N ASP A 33 -7.468 -5.921 6.334 1.00 0.00 N ATOM 316 CA ASP A 33 -6.592 -6.940 6.940 1.00 0.00 C ATOM 317 C ASP A 33 -5.962 -7.817 5.840 1.00 0.00 C ATOM 318 O ASP A 33 -6.674 -8.470 5.075 1.00 0.00 O ATOM 319 CB ASP A 33 -7.370 -7.805 7.965 1.00 0.00 C ATOM 320 CG ASP A 33 -6.498 -8.901 8.605 1.00 0.00 C ATOM 321 OD1 ASP A 33 -5.605 -8.565 9.421 1.00 0.00 O ATOM 322 OD2 ASP A 33 -6.688 -10.099 8.292 1.00 0.00 O ATOM 0 H ASP A 33 -8.459 -6.160 6.359 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.792 -6.433 7.480 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.769 -7.161 8.749 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.223 -8.269 7.469 1.00 0.00 H new ATOM 327 N TYR A 34 -4.626 -7.801 5.771 1.00 0.00 N ATOM 328 CA TYR A 34 -3.824 -8.578 4.804 1.00 0.00 C ATOM 329 C TYR A 34 -3.115 -9.762 5.478 1.00 0.00 C ATOM 330 O TYR A 34 -3.172 -9.929 6.699 1.00 0.00 O ATOM 331 CB TYR A 34 -2.810 -7.640 4.054 1.00 0.00 C ATOM 332 CG TYR A 34 -3.283 -7.319 2.639 1.00 0.00 C ATOM 333 CD1 TYR A 34 -4.095 -6.217 2.375 1.00 0.00 C ATOM 334 CD2 TYR A 34 -2.976 -8.174 1.579 1.00 0.00 C ATOM 335 CE1 TYR A 34 -4.580 -5.979 1.106 1.00 0.00 C ATOM 336 CE2 TYR A 34 -3.449 -7.933 0.310 1.00 0.00 C ATOM 337 CZ TYR A 34 -4.253 -6.840 0.076 1.00 0.00 C ATOM 338 OH TYR A 34 -4.744 -6.613 -1.196 1.00 0.00 O ATOM 0 H TYR A 34 -4.054 -7.236 6.398 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.502 -9.001 4.063 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -2.686 -6.714 4.616 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.832 -8.120 4.011 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.348 -5.539 3.177 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -2.356 -9.040 1.758 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.212 -5.124 0.918 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.191 -8.599 -0.500 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.418 -7.311 -1.802 1.00 0.00 H new ATOM 348 N GLU A 35 -2.486 -10.587 4.624 1.00 0.00 N ATOM 349 CA GLU A 35 -1.807 -11.848 4.995 1.00 0.00 C ATOM 350 C GLU A 35 -0.863 -11.677 6.213 1.00 0.00 C ATOM 351 O GLU A 35 -1.039 -12.319 7.255 1.00 0.00 O ATOM 352 CB GLU A 35 -0.996 -12.357 3.761 1.00 0.00 C ATOM 353 CG GLU A 35 -1.782 -12.371 2.427 1.00 0.00 C ATOM 354 CD GLU A 35 -2.995 -13.314 2.448 1.00 0.00 C ATOM 355 OE1 GLU A 35 -2.812 -14.533 2.256 1.00 0.00 O ATOM 356 OE2 GLU A 35 -4.136 -12.843 2.661 1.00 0.00 O ATOM 0 H GLU A 35 -2.432 -10.392 3.624 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.568 -12.572 5.285 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.114 -11.729 3.640 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.642 -13.367 3.968 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.120 -11.360 2.202 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.112 -12.670 1.621 1.00 0.00 H new ATOM 363 N GLU A 36 0.116 -10.774 6.063 1.00 0.00 N ATOM 364 CA GLU A 36 1.157 -10.499 7.084 1.00 0.00 C ATOM 365 C GLU A 36 1.144 -9.022 7.515 1.00 0.00 C ATOM 366 O GLU A 36 2.033 -8.577 8.252 1.00 0.00 O ATOM 367 CB GLU A 36 2.546 -10.916 6.519 1.00 0.00 C ATOM 368 CG GLU A 36 2.816 -10.433 5.078 1.00 0.00 C ATOM 369 CD GLU A 36 4.113 -10.995 4.476 1.00 0.00 C ATOM 370 OE1 GLU A 36 4.197 -12.230 4.284 1.00 0.00 O ATOM 371 OE2 GLU A 36 5.027 -10.219 4.157 1.00 0.00 O ATOM 0 H GLU A 36 0.215 -10.204 5.223 1.00 0.00 H new ATOM 0 HA GLU A 36 0.946 -11.086 7.978 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.324 -10.523 7.173 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.625 -12.003 6.546 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.977 -10.719 4.444 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.864 -9.344 5.071 1.00 0.00 H new ATOM 378 N ILE A 37 0.157 -8.256 7.015 1.00 0.00 N ATOM 379 CA ILE A 37 -0.079 -6.859 7.424 1.00 0.00 C ATOM 380 C ILE A 37 -1.494 -6.764 8.013 1.00 0.00 C ATOM 381 O ILE A 37 -2.426 -7.290 7.428 1.00 0.00 O ATOM 382 CB ILE A 37 0.066 -5.819 6.239 1.00 0.00 C ATOM 383 CG1 ILE A 37 1.369 -6.056 5.394 1.00 0.00 C ATOM 384 CG2 ILE A 37 0.019 -4.366 6.782 1.00 0.00 C ATOM 385 CD1 ILE A 37 1.252 -7.123 4.316 1.00 0.00 C ATOM 0 H ILE A 37 -0.502 -8.590 6.312 1.00 0.00 H new ATOM 0 HA ILE A 37 0.685 -6.598 8.156 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.780 -5.973 5.569 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.655 -5.115 4.923 1.00 0.00 H new ATOM 0 HG13 ILE A 37 2.178 -6.332 6.071 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.120 -3.665 5.954 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.932 -4.197 7.287 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.836 -4.215 7.487 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.201 -7.213 3.788 1.00 0.00 H new ATOM 0 HD12 ILE A 37 1.001 -8.079 4.776 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.470 -6.843 3.610 1.00 0.00 H new ATOM 397 N SER A 38 -1.652 -6.113 9.164 1.00 0.00 N ATOM 398 CA SER A 38 -2.967 -5.910 9.797 1.00 0.00 C ATOM 399 C SER A 38 -3.479 -4.490 9.495 1.00 0.00 C ATOM 400 O SER A 38 -2.684 -3.581 9.204 1.00 0.00 O ATOM 401 CB SER A 38 -2.835 -6.144 11.318 1.00 0.00 C ATOM 402 OG SER A 38 -2.245 -7.408 11.587 1.00 0.00 O ATOM 0 H SER A 38 -0.876 -5.709 9.689 1.00 0.00 H new ATOM 0 HA SER A 38 -3.690 -6.620 9.395 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.229 -5.354 11.760 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.818 -6.090 11.785 1.00 0.00 H new ATOM 0 HG SER A 38 -2.170 -7.534 12.556 1.00 0.00 H new ATOM 408 N ALA A 39 -4.813 -4.308 9.541 1.00 0.00 N ATOM 409 CA ALA A 39 -5.442 -2.989 9.380 1.00 0.00 C ATOM 410 C ALA A 39 -5.054 -2.085 10.570 1.00 0.00 C ATOM 411 O ALA A 39 -5.399 -2.386 11.721 1.00 0.00 O ATOM 412 CB ALA A 39 -6.965 -3.153 9.266 1.00 0.00 C ATOM 0 H ALA A 39 -5.478 -5.067 9.690 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.087 -2.514 8.465 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.428 -2.174 9.147 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.200 -3.774 8.401 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.348 -3.628 10.169 1.00 0.00 H new ATOM 418 N GLY A 40 -4.320 -0.996 10.279 1.00 0.00 N ATOM 419 CA GLY A 40 -3.742 -0.124 11.310 1.00 0.00 C ATOM 420 C GLY A 40 -2.275 0.185 11.031 1.00 0.00 C ATOM 421 O GLY A 40 -1.773 1.259 11.392 1.00 0.00 O ATOM 0 H GLY A 40 -4.113 -0.699 9.325 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.307 0.807 11.358 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.834 -0.603 12.285 1.00 0.00 H new ATOM 425 N ASP A 41 -1.591 -0.764 10.359 1.00 0.00 N ATOM 426 CA ASP A 41 -0.153 -0.658 10.035 1.00 0.00 C ATOM 427 C ASP A 41 0.100 0.332 8.901 1.00 0.00 C ATOM 428 O ASP A 41 -0.786 0.615 8.100 1.00 0.00 O ATOM 429 CB ASP A 41 0.436 -2.044 9.673 1.00 0.00 C ATOM 430 CG ASP A 41 0.453 -3.021 10.859 1.00 0.00 C ATOM 431 OD1 ASP A 41 1.077 -2.697 11.892 1.00 0.00 O ATOM 432 OD2 ASP A 41 -0.105 -4.127 10.756 1.00 0.00 O ATOM 0 H ASP A 41 -2.021 -1.627 10.025 1.00 0.00 H new ATOM 0 HA ASP A 41 0.350 -0.284 10.927 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.146 -2.479 8.861 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.453 -1.914 9.302 1.00 0.00 H new ATOM 437 N GLU A 42 1.335 0.849 8.848 1.00 0.00 N ATOM 438 CA GLU A 42 1.759 1.851 7.862 1.00 0.00 C ATOM 439 C GLU A 42 2.848 1.289 6.938 1.00 0.00 C ATOM 440 O GLU A 42 3.577 0.357 7.297 1.00 0.00 O ATOM 441 CB GLU A 42 2.249 3.125 8.590 1.00 0.00 C ATOM 442 CG GLU A 42 1.138 3.863 9.360 1.00 0.00 C ATOM 443 CD GLU A 42 1.687 4.977 10.265 1.00 0.00 C ATOM 444 OE1 GLU A 42 2.134 4.669 11.391 1.00 0.00 O ATOM 445 OE2 GLU A 42 1.693 6.144 9.857 1.00 0.00 O ATOM 0 H GLU A 42 2.075 0.580 9.496 1.00 0.00 H new ATOM 0 HA GLU A 42 0.905 2.112 7.237 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.042 2.853 9.286 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.686 3.805 7.859 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.432 4.292 8.649 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.584 3.147 9.967 1.00 0.00 H new ATOM 452 N GLY A 43 2.906 1.860 5.727 1.00 0.00 N ATOM 453 CA GLY A 43 3.877 1.493 4.702 1.00 0.00 C ATOM 454 C GLY A 43 4.442 2.723 4.031 1.00 0.00 C ATOM 455 O GLY A 43 4.223 3.838 4.508 1.00 0.00 O ATOM 0 H GLY A 43 2.268 2.600 5.434 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.685 0.915 5.151 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.402 0.853 3.958 1.00 0.00 H new ATOM 459 N GLU A 44 5.192 2.530 2.938 1.00 0.00 N ATOM 460 CA GLU A 44 5.642 3.629 2.069 1.00 0.00 C ATOM 461 C GLU A 44 5.519 3.189 0.618 1.00 0.00 C ATOM 462 O GLU A 44 5.797 2.028 0.301 1.00 0.00 O ATOM 463 CB GLU A 44 7.093 4.048 2.401 1.00 0.00 C ATOM 464 CG GLU A 44 7.601 5.317 1.671 1.00 0.00 C ATOM 465 CD GLU A 44 8.984 5.795 2.165 1.00 0.00 C ATOM 466 OE1 GLU A 44 9.247 5.713 3.386 1.00 0.00 O ATOM 467 OE2 GLU A 44 9.815 6.246 1.339 1.00 0.00 O ATOM 0 H GLU A 44 5.504 1.609 2.630 1.00 0.00 H new ATOM 0 HA GLU A 44 5.012 4.502 2.239 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.169 4.213 3.476 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.757 3.219 2.158 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.655 5.115 0.601 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.877 6.120 1.807 1.00 0.00 H new ATOM 474 N PHE A 45 5.096 4.102 -0.249 1.00 0.00 N ATOM 475 CA PHE A 45 4.938 3.832 -1.678 1.00 0.00 C ATOM 476 C PHE A 45 6.304 3.823 -2.382 1.00 0.00 C ATOM 477 O PHE A 45 7.048 4.810 -2.323 1.00 0.00 O ATOM 478 CB PHE A 45 3.996 4.871 -2.290 1.00 0.00 C ATOM 479 CG PHE A 45 3.728 4.682 -3.781 1.00 0.00 C ATOM 480 CD1 PHE A 45 2.926 3.643 -4.243 1.00 0.00 C ATOM 481 CD2 PHE A 45 4.265 5.554 -4.713 1.00 0.00 C ATOM 482 CE1 PHE A 45 2.677 3.504 -5.591 1.00 0.00 C ATOM 483 CE2 PHE A 45 4.015 5.416 -6.052 1.00 0.00 C ATOM 484 CZ PHE A 45 3.224 4.395 -6.490 1.00 0.00 C ATOM 0 H PHE A 45 4.851 5.055 0.018 1.00 0.00 H new ATOM 0 HA PHE A 45 4.499 2.844 -1.815 1.00 0.00 H new ATOM 0 HB2 PHE A 45 3.046 4.841 -1.756 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.419 5.863 -2.133 1.00 0.00 H new ATOM 0 HD1 PHE A 45 2.497 2.942 -3.542 1.00 0.00 H new ATOM 0 HD2 PHE A 45 4.896 6.363 -4.375 1.00 0.00 H new ATOM 0 HE1 PHE A 45 2.053 2.696 -5.944 1.00 0.00 H new ATOM 0 HE2 PHE A 45 4.442 6.113 -6.758 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.025 4.284 -7.546 1.00 0.00 H new ATOM 494 N ARG A 46 6.625 2.684 -3.026 1.00 0.00 N ATOM 495 CA ARG A 46 7.944 2.449 -3.653 1.00 0.00 C ATOM 496 C ARG A 46 7.815 2.482 -5.190 1.00 0.00 C ATOM 497 O ARG A 46 8.576 3.168 -5.877 1.00 0.00 O ATOM 498 CB ARG A 46 8.510 1.063 -3.193 1.00 0.00 C ATOM 499 CG ARG A 46 8.235 0.688 -1.718 1.00 0.00 C ATOM 500 CD ARG A 46 8.814 1.697 -0.717 1.00 0.00 C ATOM 501 NE ARG A 46 10.284 1.709 -0.721 1.00 0.00 N ATOM 502 CZ ARG A 46 11.053 2.744 -0.362 1.00 0.00 C ATOM 503 NH1 ARG A 46 10.518 3.920 -0.055 1.00 0.00 N ATOM 504 NH2 ARG A 46 12.365 2.604 -0.345 1.00 0.00 N ATOM 0 H ARG A 46 5.979 1.901 -3.127 1.00 0.00 H new ATOM 0 HA ARG A 46 8.630 3.237 -3.342 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.087 0.287 -3.832 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.588 1.058 -3.356 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.159 0.611 -1.564 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.657 -0.297 -1.516 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.444 2.694 -0.956 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.458 1.456 0.285 1.00 0.00 H new ATOM 0 HE ARG A 46 10.758 0.857 -1.023 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.506 4.045 -0.091 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.119 4.698 0.217 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.786 1.712 -0.604 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.958 3.388 -0.073 1.00 0.00 H new ATOM 518 N GLN A 47 6.812 1.742 -5.701 1.00 0.00 N ATOM 519 CA GLN A 47 6.542 1.596 -7.146 1.00 0.00 C ATOM 520 C GLN A 47 5.093 1.156 -7.356 1.00 0.00 C ATOM 521 O GLN A 47 4.461 0.623 -6.430 1.00 0.00 O ATOM 522 CB GLN A 47 7.522 0.579 -7.829 1.00 0.00 C ATOM 523 CG GLN A 47 7.357 -0.912 -7.419 1.00 0.00 C ATOM 524 CD GLN A 47 7.774 -1.208 -5.977 1.00 0.00 C ATOM 525 OE1 GLN A 47 8.921 -1.543 -5.699 1.00 0.00 O ATOM 526 NE2 GLN A 47 6.848 -1.051 -5.043 1.00 0.00 N ATOM 0 H GLN A 47 6.158 1.222 -5.115 1.00 0.00 H new ATOM 0 HA GLN A 47 6.705 2.566 -7.616 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.396 0.654 -8.909 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.544 0.885 -7.606 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.315 -1.202 -7.552 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.949 -1.532 -8.093 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.902 -0.772 -5.304 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.081 -1.209 -4.063 1.00 0.00 H new ATOM 535 N SER A 48 4.589 1.357 -8.581 1.00 0.00 N ATOM 536 CA SER A 48 3.196 1.071 -8.946 1.00 0.00 C ATOM 537 C SER A 48 3.101 0.255 -10.228 1.00 0.00 C ATOM 538 O SER A 48 4.091 0.039 -10.941 1.00 0.00 O ATOM 539 CB SER A 48 2.420 2.387 -9.126 1.00 0.00 C ATOM 540 OG SER A 48 3.126 3.293 -9.951 1.00 0.00 O ATOM 0 H SER A 48 5.143 1.726 -9.354 1.00 0.00 H new ATOM 0 HA SER A 48 2.761 0.485 -8.137 1.00 0.00 H new ATOM 0 HB2 SER A 48 1.444 2.179 -9.564 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.242 2.842 -8.152 1.00 0.00 H new ATOM 0 HG SER A 48 2.608 4.119 -10.048 1.00 0.00 H new ATOM 546 N ASN A 49 1.866 -0.175 -10.497 1.00 0.00 N ATOM 547 CA ASN A 49 1.506 -0.996 -11.636 1.00 0.00 C ATOM 548 C ASN A 49 0.070 -0.626 -12.062 1.00 0.00 C ATOM 549 O ASN A 49 -0.875 -0.753 -11.275 1.00 0.00 O ATOM 550 CB ASN A 49 1.659 -2.500 -11.252 1.00 0.00 C ATOM 551 CG ASN A 49 1.346 -2.825 -9.770 1.00 0.00 C ATOM 552 OD1 ASN A 49 0.564 -2.138 -9.106 1.00 0.00 O ATOM 553 ND2 ASN A 49 1.948 -3.886 -9.253 1.00 0.00 N ATOM 0 H ASN A 49 1.068 0.051 -9.903 1.00 0.00 H new ATOM 0 HA ASN A 49 2.164 -0.818 -12.487 1.00 0.00 H new ATOM 0 HB2 ASN A 49 0.999 -3.092 -11.887 1.00 0.00 H new ATOM 0 HB3 ASN A 49 2.679 -2.815 -11.471 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.770 -4.152 -8.285 1.00 0.00 H new ATOM 0 HD22 ASN A 49 2.590 -4.437 -9.823 1.00 0.00 H new ATOM 600 N PRO A 53 -3.475 -4.885 -10.435 1.00 0.00 N ATOM 601 CA PRO A 53 -4.195 -4.258 -9.298 1.00 0.00 C ATOM 602 C PRO A 53 -3.528 -4.326 -7.866 1.00 0.00 C ATOM 603 O PRO A 53 -3.826 -3.446 -7.048 1.00 0.00 O ATOM 604 CB PRO A 53 -5.600 -4.925 -9.329 1.00 0.00 C ATOM 605 CG PRO A 53 -5.430 -6.200 -10.106 1.00 0.00 C ATOM 606 CD PRO A 53 -4.286 -5.966 -11.074 1.00 0.00 C ATOM 0 HA PRO A 53 -4.199 -3.178 -9.443 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -5.960 -5.127 -8.320 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -6.333 -4.272 -9.804 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -5.210 -7.034 -9.439 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -6.345 -6.453 -10.641 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -3.697 -6.872 -11.220 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.651 -5.662 -12.055 1.00 0.00 H new ATOM 614 N PRO A 54 -2.695 -5.349 -7.465 1.00 0.00 N ATOM 615 CA PRO A 54 -1.898 -5.246 -6.225 1.00 0.00 C ATOM 616 C PRO A 54 -0.609 -4.406 -6.428 1.00 0.00 C ATOM 617 O PRO A 54 0.309 -4.823 -7.131 1.00 0.00 O ATOM 618 CB PRO A 54 -1.601 -6.724 -5.872 1.00 0.00 C ATOM 619 CG PRO A 54 -1.540 -7.414 -7.198 1.00 0.00 C ATOM 620 CD PRO A 54 -2.535 -6.690 -8.082 1.00 0.00 C ATOM 0 HA PRO A 54 -2.420 -4.724 -5.423 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.661 -6.822 -5.328 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -2.381 -7.147 -5.239 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.535 -7.366 -7.618 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.796 -8.469 -7.103 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -2.169 -6.612 -9.106 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -3.486 -7.221 -8.123 1.00 0.00 H new ATOM 628 N VAL A 55 -0.595 -3.191 -5.846 1.00 0.00 N ATOM 629 CA VAL A 55 0.594 -2.314 -5.790 1.00 0.00 C ATOM 630 C VAL A 55 1.533 -2.741 -4.644 1.00 0.00 C ATOM 631 O VAL A 55 1.075 -3.227 -3.604 1.00 0.00 O ATOM 632 CB VAL A 55 0.179 -0.803 -5.623 1.00 0.00 C ATOM 633 CG1 VAL A 55 -0.705 -0.568 -4.373 1.00 0.00 C ATOM 634 CG2 VAL A 55 1.412 0.129 -5.619 1.00 0.00 C ATOM 0 H VAL A 55 -1.416 -2.786 -5.397 1.00 0.00 H new ATOM 0 HA VAL A 55 1.128 -2.417 -6.735 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.427 -0.551 -6.493 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.963 0.489 -4.304 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -1.617 -1.160 -4.456 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.158 -0.867 -3.479 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.086 1.163 -5.502 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.069 -0.140 -4.792 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.951 0.023 -6.560 1.00 0.00 H new ATOM 644 N GLN A 56 2.856 -2.570 -4.852 1.00 0.00 N ATOM 645 CA GLN A 56 3.867 -2.930 -3.851 1.00 0.00 C ATOM 646 C GLN A 56 4.211 -1.685 -2.986 1.00 0.00 C ATOM 647 O GLN A 56 4.533 -0.610 -3.509 1.00 0.00 O ATOM 648 CB GLN A 56 5.140 -3.521 -4.527 1.00 0.00 C ATOM 649 CG GLN A 56 5.006 -4.916 -5.184 1.00 0.00 C ATOM 650 CD GLN A 56 4.146 -4.936 -6.453 1.00 0.00 C ATOM 651 OE1 GLN A 56 4.638 -4.729 -7.558 1.00 0.00 O ATOM 652 NE2 GLN A 56 2.858 -5.182 -6.294 1.00 0.00 N ATOM 0 H GLN A 56 3.244 -2.182 -5.712 1.00 0.00 H new ATOM 0 HA GLN A 56 3.461 -3.705 -3.201 1.00 0.00 H new ATOM 0 HB2 GLN A 56 5.475 -2.818 -5.290 1.00 0.00 H new ATOM 0 HB3 GLN A 56 5.928 -3.575 -3.776 1.00 0.00 H new ATOM 0 HG2 GLN A 56 6.002 -5.287 -5.428 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.578 -5.607 -4.458 1.00 0.00 H new ATOM 0 HE21 GLN A 56 2.482 -5.350 -5.361 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.239 -5.204 -7.105 1.00 0.00 H new ATOM 661 N VAL A 57 4.131 -1.867 -1.659 1.00 0.00 N ATOM 662 CA VAL A 57 4.404 -0.829 -0.627 1.00 0.00 C ATOM 663 C VAL A 57 5.203 -1.484 0.506 1.00 0.00 C ATOM 664 O VAL A 57 4.871 -2.592 0.926 1.00 0.00 O ATOM 665 CB VAL A 57 3.071 -0.185 -0.037 1.00 0.00 C ATOM 666 CG1 VAL A 57 2.707 1.145 -0.726 1.00 0.00 C ATOM 667 CG2 VAL A 57 1.894 -1.178 -0.128 1.00 0.00 C ATOM 0 H VAL A 57 3.867 -2.764 -1.252 1.00 0.00 H new ATOM 0 HA VAL A 57 4.965 -0.020 -1.095 1.00 0.00 H new ATOM 0 HB VAL A 57 3.266 0.037 1.012 1.00 0.00 H new ATOM 0 HG11 VAL A 57 1.792 1.543 -0.288 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.517 1.861 -0.586 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.555 0.973 -1.792 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.996 -0.716 0.281 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.723 -1.445 -1.171 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.131 -2.076 0.442 1.00 0.00 H new ATOM 677 N PHE A 58 6.264 -0.805 0.984 1.00 0.00 N ATOM 678 CA PHE A 58 7.155 -1.350 2.028 1.00 0.00 C ATOM 679 C PHE A 58 6.500 -1.141 3.395 1.00 0.00 C ATOM 680 O PHE A 58 6.457 -0.019 3.899 1.00 0.00 O ATOM 681 CB PHE A 58 8.551 -0.662 1.969 1.00 0.00 C ATOM 682 CG PHE A 58 9.630 -1.278 2.871 1.00 0.00 C ATOM 683 CD1 PHE A 58 9.776 -0.883 4.205 1.00 0.00 C ATOM 684 CD2 PHE A 58 10.514 -2.237 2.375 1.00 0.00 C ATOM 685 CE1 PHE A 58 10.761 -1.429 5.005 1.00 0.00 C ATOM 686 CE2 PHE A 58 11.499 -2.782 3.177 1.00 0.00 C ATOM 687 CZ PHE A 58 11.623 -2.376 4.491 1.00 0.00 C ATOM 0 H PHE A 58 6.526 0.127 0.662 1.00 0.00 H new ATOM 0 HA PHE A 58 7.307 -2.416 1.861 1.00 0.00 H new ATOM 0 HB2 PHE A 58 8.906 -0.687 0.939 1.00 0.00 H new ATOM 0 HB3 PHE A 58 8.431 0.387 2.240 1.00 0.00 H new ATOM 0 HD1 PHE A 58 9.109 -0.140 4.616 1.00 0.00 H new ATOM 0 HD2 PHE A 58 10.427 -2.559 1.348 1.00 0.00 H new ATOM 0 HE1 PHE A 58 10.856 -1.114 6.034 1.00 0.00 H new ATOM 0 HE2 PHE A 58 12.172 -3.526 2.776 1.00 0.00 H new ATOM 0 HZ PHE A 58 12.395 -2.800 5.116 1.00 0.00 H new ATOM 697 N TRP A 59 6.006 -2.238 3.972 1.00 0.00 N ATOM 698 CA TRP A 59 5.341 -2.243 5.276 1.00 0.00 C ATOM 699 C TRP A 59 6.371 -2.473 6.382 1.00 0.00 C ATOM 700 O TRP A 59 7.092 -3.476 6.367 1.00 0.00 O ATOM 701 CB TRP A 59 4.253 -3.342 5.321 1.00 0.00 C ATOM 702 CG TRP A 59 3.192 -3.171 4.265 1.00 0.00 C ATOM 703 CD1 TRP A 59 3.125 -3.797 3.055 1.00 0.00 C ATOM 704 CD2 TRP A 59 2.060 -2.301 4.333 1.00 0.00 C ATOM 705 NE1 TRP A 59 2.019 -3.376 2.373 1.00 0.00 N ATOM 706 CE2 TRP A 59 1.347 -2.452 3.142 1.00 0.00 C ATOM 707 CE3 TRP A 59 1.583 -1.415 5.297 1.00 0.00 C ATOM 708 CZ2 TRP A 59 0.179 -1.738 2.882 1.00 0.00 C ATOM 709 CZ3 TRP A 59 0.430 -0.707 5.043 1.00 0.00 C ATOM 710 CH2 TRP A 59 -0.264 -0.873 3.841 1.00 0.00 C ATOM 0 H TRP A 59 6.057 -3.161 3.540 1.00 0.00 H new ATOM 0 HA TRP A 59 4.862 -1.276 5.432 1.00 0.00 H new ATOM 0 HB2 TRP A 59 4.725 -4.317 5.198 1.00 0.00 H new ATOM 0 HB3 TRP A 59 3.782 -3.338 6.304 1.00 0.00 H new ATOM 0 HD1 TRP A 59 3.841 -4.519 2.690 1.00 0.00 H new ATOM 0 HE1 TRP A 59 1.737 -3.694 1.446 1.00 0.00 H new ATOM 0 HE3 TRP A 59 2.111 -1.286 6.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -0.358 -1.865 1.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 0.057 -0.014 5.782 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -1.167 -0.307 3.668 1.00 0.00 H new ATOM 721 N GLN A 60 6.421 -1.528 7.324 1.00 0.00 N ATOM 722 CA GLN A 60 7.268 -1.604 8.532 1.00 0.00 C ATOM 723 C GLN A 60 6.882 -2.803 9.424 1.00 0.00 C ATOM 724 O GLN A 60 7.724 -3.343 10.149 1.00 0.00 O ATOM 725 CB GLN A 60 7.136 -0.280 9.329 1.00 0.00 C ATOM 726 CG GLN A 60 5.682 0.080 9.706 1.00 0.00 C ATOM 727 CD GLN A 60 5.568 1.336 10.554 1.00 0.00 C ATOM 728 OE1 GLN A 60 5.432 2.445 10.037 1.00 0.00 O ATOM 729 NE2 GLN A 60 5.636 1.161 11.859 1.00 0.00 N ATOM 0 H GLN A 60 5.868 -0.672 7.274 1.00 0.00 H new ATOM 0 HA GLN A 60 8.302 -1.750 8.220 1.00 0.00 H new ATOM 0 HB2 GLN A 60 7.730 -0.355 10.240 1.00 0.00 H new ATOM 0 HB3 GLN A 60 7.560 0.532 8.738 1.00 0.00 H new ATOM 0 HG2 GLN A 60 5.101 0.214 8.793 1.00 0.00 H new ATOM 0 HG3 GLN A 60 5.238 -0.756 10.247 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.749 0.223 12.243 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.576 1.964 12.485 1.00 0.00 H new ATOM 738 N SER A 61 5.598 -3.197 9.347 1.00 0.00 N ATOM 739 CA SER A 61 5.021 -4.276 10.165 1.00 0.00 C ATOM 740 C SER A 61 5.673 -5.639 9.856 1.00 0.00 C ATOM 741 O SER A 61 6.002 -6.408 10.768 1.00 0.00 O ATOM 742 CB SER A 61 3.503 -4.355 9.914 1.00 0.00 C ATOM 743 OG SER A 61 2.871 -5.294 10.770 1.00 0.00 O ATOM 0 H SER A 61 4.926 -2.770 8.709 1.00 0.00 H new ATOM 0 HA SER A 61 5.215 -4.046 11.213 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.059 -3.371 10.064 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.321 -4.631 8.875 1.00 0.00 H new ATOM 0 HG SER A 61 1.912 -5.325 10.570 1.00 0.00 H new ATOM 749 N THR A 62 5.847 -5.920 8.551 1.00 0.00 N ATOM 750 CA THR A 62 6.431 -7.183 8.061 1.00 0.00 C ATOM 751 C THR A 62 7.885 -6.974 7.563 1.00 0.00 C ATOM 752 O THR A 62 8.584 -7.943 7.218 1.00 0.00 O ATOM 753 CB THR A 62 5.529 -7.809 6.941 1.00 0.00 C ATOM 754 OG1 THR A 62 6.071 -9.070 6.522 1.00 0.00 O ATOM 755 CG2 THR A 62 5.357 -6.881 5.724 1.00 0.00 C ATOM 0 H THR A 62 5.586 -5.276 7.805 1.00 0.00 H new ATOM 0 HA THR A 62 6.471 -7.884 8.894 1.00 0.00 H new ATOM 0 HB THR A 62 4.539 -7.954 7.374 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.628 -9.359 5.697 1.00 0.00 H new ATOM 0 HG21 THR A 62 4.724 -7.367 4.982 1.00 0.00 H new ATOM 0 HG22 THR A 62 4.893 -5.947 6.041 1.00 0.00 H new ATOM 0 HG23 THR A 62 6.333 -6.671 5.286 1.00 0.00 H new ATOM 763 N GLY A 63 8.331 -5.698 7.533 1.00 0.00 N ATOM 764 CA GLY A 63 9.714 -5.343 7.180 1.00 0.00 C ATOM 765 C GLY A 63 10.036 -5.461 5.694 1.00 0.00 C ATOM 766 O GLY A 63 11.219 -5.489 5.321 1.00 0.00 O ATOM 0 H GLY A 63 7.743 -4.894 7.752 1.00 0.00 H new ATOM 0 HA2 GLY A 63 9.906 -4.319 7.501 1.00 0.00 H new ATOM 0 HA3 GLY A 63 10.395 -5.985 7.739 1.00 0.00 H new ATOM 770 N ARG A 64 8.996 -5.542 4.842 1.00 0.00 N ATOM 771 CA ARG A 64 9.161 -5.813 3.399 1.00 0.00 C ATOM 772 C ARG A 64 8.018 -5.223 2.569 1.00 0.00 C ATOM 773 O ARG A 64 6.958 -4.865 3.097 1.00 0.00 O ATOM 774 CB ARG A 64 9.285 -7.340 3.165 1.00 0.00 C ATOM 775 CG ARG A 64 8.094 -8.160 3.707 1.00 0.00 C ATOM 776 CD ARG A 64 8.290 -9.673 3.564 1.00 0.00 C ATOM 777 NE ARG A 64 8.389 -10.084 2.146 1.00 0.00 N ATOM 778 CZ ARG A 64 7.592 -10.972 1.519 1.00 0.00 C ATOM 779 NH1 ARG A 64 6.573 -11.558 2.144 1.00 0.00 N ATOM 780 NH2 ARG A 64 7.806 -11.237 0.239 1.00 0.00 N ATOM 0 H ARG A 64 8.025 -5.423 5.130 1.00 0.00 H new ATOM 0 HA ARG A 64 10.076 -5.323 3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 64 9.383 -7.526 2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 64 10.201 -7.696 3.636 1.00 0.00 H new ATOM 0 HG2 ARG A 64 7.942 -7.917 4.759 1.00 0.00 H new ATOM 0 HG3 ARG A 64 7.188 -7.866 3.178 1.00 0.00 H new ATOM 0 HD2 ARG A 64 9.194 -9.974 4.093 1.00 0.00 H new ATOM 0 HD3 ARG A 64 7.456 -10.193 4.036 1.00 0.00 H new ATOM 0 HE ARG A 64 9.130 -9.655 1.591 1.00 0.00 H new ATOM 0 HH11 ARG A 64 6.380 -11.338 3.121 1.00 0.00 H new ATOM 0 HH12 ARG A 64 5.985 -12.226 1.646 1.00 0.00 H new ATOM 0 HH21 ARG A 64 8.565 -10.771 -0.258 1.00 0.00 H new ATOM 0 HH22 ARG A 64 7.212 -11.907 -0.249 1.00 0.00 H new ATOM 794 N THR A 65 8.260 -5.177 1.249 1.00 0.00 N ATOM 795 CA THR A 65 7.357 -4.608 0.262 1.00 0.00 C ATOM 796 C THR A 65 6.361 -5.688 -0.192 1.00 0.00 C ATOM 797 O THR A 65 6.768 -6.708 -0.757 1.00 0.00 O ATOM 798 CB THR A 65 8.200 -4.073 -0.952 1.00 0.00 C ATOM 799 OG1 THR A 65 9.427 -3.491 -0.475 1.00 0.00 O ATOM 800 CG2 THR A 65 7.458 -3.012 -1.738 1.00 0.00 C ATOM 0 H THR A 65 9.116 -5.548 0.838 1.00 0.00 H new ATOM 0 HA THR A 65 6.795 -3.778 0.690 1.00 0.00 H new ATOM 0 HB THR A 65 8.394 -4.925 -1.604 1.00 0.00 H new ATOM 0 HG1 THR A 65 9.950 -3.160 -1.235 1.00 0.00 H new ATOM 0 HG21 THR A 65 8.079 -2.672 -2.567 1.00 0.00 H new ATOM 0 HG22 THR A 65 6.530 -3.430 -2.128 1.00 0.00 H new ATOM 0 HG23 THR A 65 7.230 -2.169 -1.086 1.00 0.00 H new ATOM 808 N TYR A 66 5.058 -5.465 0.051 1.00 0.00 N ATOM 809 CA TYR A 66 4.029 -6.500 -0.157 1.00 0.00 C ATOM 810 C TYR A 66 2.913 -5.978 -1.077 1.00 0.00 C ATOM 811 O TYR A 66 2.683 -4.766 -1.191 1.00 0.00 O ATOM 812 CB TYR A 66 3.444 -6.971 1.212 1.00 0.00 C ATOM 813 CG TYR A 66 2.799 -8.372 1.181 1.00 0.00 C ATOM 814 CD1 TYR A 66 3.597 -9.514 1.244 1.00 0.00 C ATOM 815 CD2 TYR A 66 1.410 -8.561 1.083 1.00 0.00 C ATOM 816 CE1 TYR A 66 3.050 -10.779 1.203 1.00 0.00 C ATOM 817 CE2 TYR A 66 0.861 -9.831 1.049 1.00 0.00 C ATOM 818 CZ TYR A 66 1.688 -10.934 1.106 1.00 0.00 C ATOM 819 OH TYR A 66 1.151 -12.203 1.058 1.00 0.00 O ATOM 0 H TYR A 66 4.692 -4.576 0.392 1.00 0.00 H new ATOM 0 HA TYR A 66 4.495 -7.357 -0.643 1.00 0.00 H new ATOM 0 HB2 TYR A 66 4.242 -6.968 1.955 1.00 0.00 H new ATOM 0 HB3 TYR A 66 2.698 -6.248 1.543 1.00 0.00 H new ATOM 0 HD1 TYR A 66 4.668 -9.405 1.327 1.00 0.00 H new ATOM 0 HD2 TYR A 66 0.760 -7.700 1.033 1.00 0.00 H new ATOM 0 HE1 TYR A 66 3.691 -11.647 1.247 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -0.209 -9.958 0.978 1.00 0.00 H new ATOM 0 HH TYR A 66 0.539 -12.271 0.295 1.00 0.00 H new ATOM 829 N TRP A 67 2.226 -6.939 -1.704 1.00 0.00 N ATOM 830 CA TRP A 67 1.212 -6.726 -2.737 1.00 0.00 C ATOM 831 C TRP A 67 -0.145 -6.444 -2.073 1.00 0.00 C ATOM 832 O TRP A 67 -0.702 -7.330 -1.408 1.00 0.00 O ATOM 833 CB TRP A 67 1.130 -8.004 -3.632 1.00 0.00 C ATOM 834 CG TRP A 67 2.455 -8.436 -4.234 1.00 0.00 C ATOM 835 CD1 TRP A 67 2.915 -8.156 -5.488 1.00 0.00 C ATOM 836 CD2 TRP A 67 3.482 -9.231 -3.608 1.00 0.00 C ATOM 837 NE1 TRP A 67 4.160 -8.695 -5.668 1.00 0.00 N ATOM 838 CE2 TRP A 67 4.528 -9.361 -4.532 1.00 0.00 C ATOM 839 CE3 TRP A 67 3.621 -9.829 -2.350 1.00 0.00 C ATOM 840 CZ2 TRP A 67 5.690 -10.071 -4.250 1.00 0.00 C ATOM 841 CZ3 TRP A 67 4.775 -10.537 -2.069 1.00 0.00 C ATOM 842 CH2 TRP A 67 5.802 -10.646 -3.013 1.00 0.00 C ATOM 0 H TRP A 67 2.369 -7.927 -1.495 1.00 0.00 H new ATOM 0 HA TRP A 67 1.478 -5.870 -3.357 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.731 -8.825 -3.036 1.00 0.00 H new ATOM 0 HB3 TRP A 67 0.420 -7.822 -4.439 1.00 0.00 H new ATOM 0 HD1 TRP A 67 2.374 -7.590 -6.232 1.00 0.00 H new ATOM 0 HE1 TRP A 67 4.723 -8.613 -6.514 1.00 0.00 H new ATOM 0 HE3 TRP A 67 2.839 -9.739 -1.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 6.478 -10.166 -4.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 4.885 -11.013 -1.106 1.00 0.00 H new ATOM 0 HH2 TRP A 67 6.698 -11.193 -2.761 1.00 0.00 H new ATOM 853 N VAL A 68 -0.644 -5.199 -2.204 1.00 0.00 N ATOM 854 CA VAL A 68 -1.957 -4.782 -1.656 1.00 0.00 C ATOM 855 C VAL A 68 -2.781 -4.067 -2.743 1.00 0.00 C ATOM 856 O VAL A 68 -2.219 -3.414 -3.619 1.00 0.00 O ATOM 857 CB VAL A 68 -1.835 -3.858 -0.374 1.00 0.00 C ATOM 858 CG1 VAL A 68 -0.934 -4.502 0.714 1.00 0.00 C ATOM 859 CG2 VAL A 68 -1.370 -2.428 -0.731 1.00 0.00 C ATOM 0 H VAL A 68 -0.151 -4.452 -2.692 1.00 0.00 H new ATOM 0 HA VAL A 68 -2.465 -5.693 -1.339 1.00 0.00 H new ATOM 0 HB VAL A 68 -2.836 -3.768 0.048 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.875 -3.839 1.577 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -1.359 -5.458 1.020 1.00 0.00 H new ATOM 0 HG13 VAL A 68 0.066 -4.662 0.310 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -1.301 -1.830 0.178 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -0.393 -2.473 -1.212 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -2.088 -1.971 -1.412 1.00 0.00 H new ATOM 869 N HIS A 69 -4.117 -4.182 -2.665 1.00 0.00 N ATOM 870 CA HIS A 69 -5.028 -3.622 -3.683 1.00 0.00 C ATOM 871 C HIS A 69 -5.197 -2.103 -3.479 1.00 0.00 C ATOM 872 O HIS A 69 -5.206 -1.638 -2.338 1.00 0.00 O ATOM 873 CB HIS A 69 -6.403 -4.341 -3.623 1.00 0.00 C ATOM 874 CG HIS A 69 -7.293 -4.075 -4.806 1.00 0.00 C ATOM 875 ND1 HIS A 69 -8.643 -3.818 -4.705 1.00 0.00 N ATOM 876 CD2 HIS A 69 -7.014 -4.064 -6.129 1.00 0.00 C ATOM 877 CE1 HIS A 69 -9.146 -3.662 -5.914 1.00 0.00 C ATOM 878 NE2 HIS A 69 -8.179 -3.805 -6.791 1.00 0.00 N ATOM 0 H HIS A 69 -4.595 -4.661 -1.902 1.00 0.00 H new ATOM 0 HA HIS A 69 -4.594 -3.786 -4.670 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -6.235 -5.415 -3.544 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -6.922 -4.032 -2.716 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -6.046 -4.230 -6.579 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -10.180 -3.452 -6.144 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -8.282 -3.734 -7.803 1.00 0.00 H new ATOM 887 N TRP A 70 -5.369 -1.355 -4.591 1.00 0.00 N ATOM 888 CA TRP A 70 -5.466 0.128 -4.577 1.00 0.00 C ATOM 889 C TRP A 70 -6.673 0.624 -3.745 1.00 0.00 C ATOM 890 O TRP A 70 -6.545 1.545 -2.941 1.00 0.00 O ATOM 891 CB TRP A 70 -5.599 0.674 -6.017 1.00 0.00 C ATOM 892 CG TRP A 70 -4.439 0.385 -6.929 1.00 0.00 C ATOM 893 CD1 TRP A 70 -4.331 -0.633 -7.830 1.00 0.00 C ATOM 894 CD2 TRP A 70 -3.241 1.153 -7.041 1.00 0.00 C ATOM 895 NE1 TRP A 70 -3.136 -0.557 -8.489 1.00 0.00 N ATOM 896 CE2 TRP A 70 -2.449 0.543 -8.031 1.00 0.00 C ATOM 897 CE3 TRP A 70 -2.767 2.304 -6.400 1.00 0.00 C ATOM 898 CZ2 TRP A 70 -1.204 1.047 -8.390 1.00 0.00 C ATOM 899 CZ3 TRP A 70 -1.533 2.799 -6.754 1.00 0.00 C ATOM 900 CH2 TRP A 70 -0.768 2.178 -7.742 1.00 0.00 C ATOM 0 H TRP A 70 -5.445 -1.759 -5.525 1.00 0.00 H new ATOM 0 HA TRP A 70 -4.551 0.499 -4.116 1.00 0.00 H new ATOM 0 HB2 TRP A 70 -6.502 0.257 -6.463 1.00 0.00 H new ATOM 0 HB3 TRP A 70 -5.738 1.754 -5.966 1.00 0.00 H new ATOM 0 HD1 TRP A 70 -5.082 -1.391 -7.999 1.00 0.00 H new ATOM 0 HE1 TRP A 70 -2.808 -1.208 -9.202 1.00 0.00 H new ATOM 0 HE3 TRP A 70 -3.359 2.794 -5.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 -0.603 0.568 -9.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 -1.151 3.680 -6.260 1.00 0.00 H new ATOM 0 HH2 TRP A 70 0.192 2.597 -8.004 1.00 0.00 H new ATOM 911 N HIS A 71 -7.848 -0.003 -3.962 1.00 0.00 N ATOM 912 CA HIS A 71 -9.111 0.370 -3.267 1.00 0.00 C ATOM 913 C HIS A 71 -9.042 0.033 -1.758 1.00 0.00 C ATOM 914 O HIS A 71 -9.754 0.618 -0.940 1.00 0.00 O ATOM 915 CB HIS A 71 -10.319 -0.345 -3.937 1.00 0.00 C ATOM 916 CG HIS A 71 -11.672 0.137 -3.470 1.00 0.00 C ATOM 917 ND1 HIS A 71 -12.423 -0.517 -2.521 1.00 0.00 N ATOM 918 CD2 HIS A 71 -12.400 1.220 -3.830 1.00 0.00 C ATOM 919 CE1 HIS A 71 -13.552 0.132 -2.326 1.00 0.00 C ATOM 920 NE2 HIS A 71 -13.562 1.191 -3.104 1.00 0.00 N ATOM 0 H HIS A 71 -7.954 -0.777 -4.618 1.00 0.00 H new ATOM 0 HA HIS A 71 -9.246 1.448 -3.357 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -10.252 -0.209 -5.016 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -10.243 -1.415 -3.745 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -12.117 1.969 -4.555 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -14.337 -0.157 -1.643 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -14.313 1.879 -3.159 1.00 0.00 H new ATOM 929 N MET A 72 -8.148 -0.903 -1.423 1.00 0.00 N ATOM 930 CA MET A 72 -7.912 -1.387 -0.051 1.00 0.00 C ATOM 931 C MET A 72 -6.638 -0.750 0.540 1.00 0.00 C ATOM 932 O MET A 72 -6.152 -1.178 1.592 1.00 0.00 O ATOM 933 CB MET A 72 -7.808 -2.931 -0.108 1.00 0.00 C ATOM 934 CG MET A 72 -9.104 -3.620 -0.579 1.00 0.00 C ATOM 935 SD MET A 72 -8.832 -5.234 -1.339 1.00 0.00 S ATOM 936 CE MET A 72 -7.886 -6.073 -0.081 1.00 0.00 C ATOM 0 H MET A 72 -7.551 -1.359 -2.113 1.00 0.00 H new ATOM 0 HA MET A 72 -8.734 -1.100 0.605 1.00 0.00 H new ATOM 0 HB2 MET A 72 -6.995 -3.207 -0.779 1.00 0.00 H new ATOM 0 HB3 MET A 72 -7.546 -3.306 0.881 1.00 0.00 H new ATOM 0 HG2 MET A 72 -9.773 -3.738 0.273 1.00 0.00 H new ATOM 0 HG3 MET A 72 -9.610 -2.972 -1.294 1.00 0.00 H new ATOM 0 HE1 MET A 72 -7.542 -7.034 -0.464 1.00 0.00 H new ATOM 0 HE2 MET A 72 -7.025 -5.463 0.194 1.00 0.00 H new ATOM 0 HE3 MET A 72 -8.511 -6.235 0.797 1.00 0.00 H new ATOM 946 N LEU A 73 -6.135 0.298 -0.130 1.00 0.00 N ATOM 947 CA LEU A 73 -4.939 1.040 0.278 1.00 0.00 C ATOM 948 C LEU A 73 -5.350 2.492 0.570 1.00 0.00 C ATOM 949 O LEU A 73 -5.952 3.158 -0.276 1.00 0.00 O ATOM 950 CB LEU A 73 -3.859 0.943 -0.852 1.00 0.00 C ATOM 951 CG LEU A 73 -2.407 1.477 -0.566 1.00 0.00 C ATOM 952 CD1 LEU A 73 -2.289 3.009 -0.724 1.00 0.00 C ATOM 953 CD2 LEU A 73 -1.896 0.998 0.813 1.00 0.00 C ATOM 0 H LEU A 73 -6.558 0.658 -0.986 1.00 0.00 H new ATOM 0 HA LEU A 73 -4.499 0.620 1.182 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.774 -0.106 -1.137 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.242 1.479 -1.720 1.00 0.00 H new ATOM 0 HG LEU A 73 -1.759 1.046 -1.329 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -1.265 3.319 -0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -2.552 3.291 -1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.967 3.500 -0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.890 1.383 0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -2.561 1.365 1.595 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -1.876 -0.092 0.835 1.00 0.00 H new ATOM 965 N GLU A 74 -5.008 2.956 1.779 1.00 0.00 N ATOM 966 CA GLU A 74 -5.187 4.351 2.212 1.00 0.00 C ATOM 967 C GLU A 74 -3.814 5.024 2.214 1.00 0.00 C ATOM 968 O GLU A 74 -2.799 4.355 2.380 1.00 0.00 O ATOM 969 CB GLU A 74 -5.819 4.404 3.644 1.00 0.00 C ATOM 970 CG GLU A 74 -5.913 5.811 4.300 1.00 0.00 C ATOM 971 CD GLU A 74 -6.886 6.785 3.601 1.00 0.00 C ATOM 972 OE1 GLU A 74 -6.483 7.494 2.646 1.00 0.00 O ATOM 973 OE2 GLU A 74 -8.065 6.856 4.011 1.00 0.00 O ATOM 0 H GLU A 74 -4.592 2.363 2.497 1.00 0.00 H new ATOM 0 HA GLU A 74 -5.862 4.870 1.531 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -6.823 3.982 3.592 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -5.236 3.758 4.300 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -6.222 5.693 5.338 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -4.919 6.258 4.312 1.00 0.00 H new ATOM 980 N ILE A 75 -3.793 6.337 1.987 1.00 0.00 N ATOM 981 CA ILE A 75 -2.574 7.152 2.033 1.00 0.00 C ATOM 982 C ILE A 75 -2.617 8.101 3.245 1.00 0.00 C ATOM 983 O ILE A 75 -3.474 8.981 3.338 1.00 0.00 O ATOM 984 CB ILE A 75 -2.383 7.937 0.680 1.00 0.00 C ATOM 985 CG1 ILE A 75 -3.689 8.693 0.254 1.00 0.00 C ATOM 986 CG2 ILE A 75 -1.927 6.969 -0.427 1.00 0.00 C ATOM 987 CD1 ILE A 75 -3.603 9.430 -1.071 1.00 0.00 C ATOM 0 H ILE A 75 -4.631 6.874 1.763 1.00 0.00 H new ATOM 0 HA ILE A 75 -1.711 6.498 2.153 1.00 0.00 H new ATOM 0 HB ILE A 75 -1.612 8.692 0.835 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -4.506 7.973 0.199 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -3.947 9.409 1.034 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -1.797 7.518 -1.360 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.981 6.509 -0.141 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.680 6.193 -0.565 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -4.555 9.920 -1.277 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.813 10.179 -1.020 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -3.380 8.721 -1.868 1.00 0.00 H new