USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 495 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 41:sc= 0.0212 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 18 SER OG : rot -66:sc= 1.26 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.114 K(o=-0.11,f=-0.75) USER MOD Single : A 27 LYS NZ :NH3+ -121:sc= -0.124 (180deg=-0.202) USER MOD Single : A 37 THR OG1 : rot 75:sc= 0.0166 USER MOD Single : A 40 THR OG1 : rot 175:sc= 2.14 USER MOD Single : A 45 SER OG : rot 31:sc= 0.217 USER MOD Single : A 47 THR OG1 : rot 174:sc= -0.854 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.00843 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 162:sc= -4.81! (180deg=-6.13!) USER MOD Single : A 67 THR OG1 : rot -69:sc= 0.646 USER MOD Single : A 71 TYR OH : rot -130:sc= -0.887 USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 9.028 7.906 -5.573 1.00 0.45 N ATOM 9 CA ASN A 2 9.327 6.794 -6.462 1.00 0.32 C ATOM 10 C ASN A 2 8.578 5.553 -6.011 1.00 0.22 C ATOM 11 O ASN A 2 8.129 5.471 -4.865 1.00 0.22 O ATOM 12 CB ASN A 2 10.833 6.512 -6.484 1.00 0.41 C ATOM 13 CG ASN A 2 11.644 7.695 -6.974 1.00 1.21 C ATOM 14 OD1 ASN A 2 12.101 8.521 -6.184 1.00 2.00 O ATOM 15 ND2 ASN A 2 11.825 7.791 -8.281 1.00 1.83 N ATOM 0 HA ASN A 2 9.007 7.061 -7.469 1.00 0.32 H new ATOM 0 HB2 ASN A 2 11.162 6.242 -5.481 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.028 5.653 -7.126 1.00 0.41 H new ATOM 0 HD21 ASN A 2 12.359 8.570 -8.666 1.00 1.83 H new ATOM 0 HD22 ASN A 2 11.430 7.086 -8.904 1.00 1.83 H new ATOM 22 N ALA A 3 8.428 4.596 -6.917 1.00 0.18 N ATOM 23 CA ALA A 3 7.711 3.372 -6.616 1.00 0.14 C ATOM 24 C ALA A 3 8.573 2.449 -5.774 1.00 0.15 C ATOM 25 O ALA A 3 9.628 1.986 -6.205 1.00 0.24 O ATOM 26 CB ALA A 3 7.258 2.686 -7.892 1.00 0.17 C ATOM 0 H ALA A 3 8.795 4.647 -7.867 1.00 0.18 H new ATOM 0 HA ALA A 3 6.820 3.624 -6.041 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.722 1.770 -7.642 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.598 3.352 -8.449 1.00 0.17 H new ATOM 0 HB3 ALA A 3 8.127 2.443 -8.503 1.00 0.17 H new ATOM 32 N ILE A 4 8.107 2.194 -4.571 1.00 0.10 N ATOM 33 CA ILE A 4 8.882 1.474 -3.575 1.00 0.10 C ATOM 34 C ILE A 4 8.438 0.020 -3.454 1.00 0.09 C ATOM 35 O ILE A 4 9.133 -0.810 -2.868 1.00 0.11 O ATOM 36 CB ILE A 4 8.751 2.166 -2.209 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.313 2.089 -1.697 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.208 3.610 -2.319 1.00 0.14 C ATOM 39 CD1 ILE A 4 7.109 2.710 -0.333 1.00 0.15 C ATOM 0 H ILE A 4 7.181 2.478 -4.252 1.00 0.10 H new ATOM 0 HA ILE A 4 9.923 1.483 -3.898 1.00 0.10 H new ATOM 0 HB ILE A 4 9.387 1.649 -1.490 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.657 2.585 -2.412 1.00 0.12 H new ATOM 0 HG13 ILE A 4 7.008 1.043 -1.658 1.00 0.12 H new ATOM 0 HG21 ILE A 4 9.113 4.097 -1.348 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.250 3.639 -2.639 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.590 4.133 -3.049 1.00 0.14 H new ATOM 0 HD11 ILE A 4 6.063 2.614 -0.042 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.737 2.199 0.397 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.380 3.765 -0.369 1.00 0.15 H new ATOM 51 N GLY A 5 7.279 -0.284 -4.007 1.00 0.09 N ATOM 52 CA GLY A 5 6.764 -1.632 -3.951 1.00 0.09 C ATOM 53 C GLY A 5 5.600 -1.813 -4.881 1.00 0.08 C ATOM 54 O GLY A 5 5.198 -0.869 -5.559 1.00 0.10 O ATOM 0 H GLY A 5 6.682 0.382 -4.497 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.554 -2.336 -4.213 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.456 -1.863 -2.931 1.00 0.09 H new ATOM 58 N PHE A 6 5.058 -3.015 -4.924 1.00 0.08 N ATOM 59 CA PHE A 6 3.989 -3.332 -5.853 1.00 0.08 C ATOM 60 C PHE A 6 2.994 -4.285 -5.216 1.00 0.09 C ATOM 61 O PHE A 6 3.340 -5.056 -4.321 1.00 0.10 O ATOM 62 CB PHE A 6 4.573 -3.952 -7.115 1.00 0.09 C ATOM 63 CG PHE A 6 5.509 -3.033 -7.845 1.00 0.11 C ATOM 64 CD1 PHE A 6 5.018 -2.155 -8.795 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.878 -3.043 -7.587 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.866 -1.309 -9.478 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.727 -2.195 -8.267 1.00 0.16 C ATOM 68 CZ PHE A 6 7.222 -1.328 -9.216 1.00 0.20 C ATOM 0 H PHE A 6 5.341 -3.790 -4.325 1.00 0.08 H new ATOM 0 HA PHE A 6 3.466 -2.412 -6.113 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.104 -4.867 -6.851 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.760 -4.237 -7.782 1.00 0.09 H new ATOM 0 HD1 PHE A 6 3.959 -2.132 -9.004 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.278 -3.721 -6.848 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.469 -0.631 -10.219 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.786 -2.209 -8.057 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.886 -0.666 -9.752 1.00 0.20 H new ATOM 78 N ILE A 7 1.755 -4.223 -5.669 1.00 0.09 N ATOM 79 CA ILE A 7 0.707 -5.082 -5.139 1.00 0.09 C ATOM 80 C ILE A 7 0.779 -6.471 -5.755 1.00 0.11 C ATOM 81 O ILE A 7 0.652 -6.626 -6.969 1.00 0.14 O ATOM 82 CB ILE A 7 -0.693 -4.504 -5.408 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.766 -3.039 -4.968 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.750 -5.335 -4.692 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.472 -2.822 -3.504 1.00 0.11 C ATOM 0 H ILE A 7 1.448 -3.586 -6.404 1.00 0.09 H new ATOM 0 HA ILE A 7 0.869 -5.142 -4.063 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.887 -4.545 -6.480 1.00 0.10 H new ATOM 0 HG12 ILE A 7 -0.060 -2.457 -5.560 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.761 -2.653 -5.189 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.737 -4.917 -4.889 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.712 -6.362 -5.054 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.558 -5.321 -3.619 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.544 -1.759 -3.272 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.194 -3.374 -2.902 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.534 -3.175 -3.279 1.00 0.11 H new ATOM 97 N THR A 8 0.968 -7.476 -4.916 1.00 0.12 N ATOM 98 CA THR A 8 1.049 -8.851 -5.383 1.00 0.15 C ATOM 99 C THR A 8 -0.143 -9.656 -4.886 1.00 0.16 C ATOM 100 O THR A 8 -0.468 -10.713 -5.423 1.00 0.20 O ATOM 101 CB THR A 8 2.360 -9.498 -4.914 1.00 0.16 C ATOM 102 OG1 THR A 8 2.458 -9.412 -3.485 1.00 0.17 O ATOM 103 CG2 THR A 8 3.545 -8.789 -5.545 1.00 0.17 C ATOM 0 H THR A 8 1.068 -7.366 -3.907 1.00 0.12 H new ATOM 0 HA THR A 8 1.032 -8.845 -6.473 1.00 0.15 H new ATOM 0 HB THR A 8 2.366 -10.545 -5.217 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.295 -9.827 -3.189 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.470 -9.255 -5.206 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.478 -8.863 -6.630 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.539 -7.739 -5.252 1.00 0.17 H new ATOM 111 N LYS A 9 -0.791 -9.136 -3.861 1.00 0.15 N ATOM 112 CA LYS A 9 -2.033 -9.699 -3.368 1.00 0.17 C ATOM 113 C LYS A 9 -2.916 -8.560 -2.896 1.00 0.14 C ATOM 114 O LYS A 9 -2.414 -7.561 -2.387 1.00 0.17 O ATOM 115 CB LYS A 9 -1.781 -10.675 -2.223 1.00 0.22 C ATOM 116 CG LYS A 9 -2.976 -11.542 -1.885 1.00 0.33 C ATOM 117 CD LYS A 9 -2.734 -12.324 -0.612 1.00 1.11 C ATOM 118 CE LYS A 9 -3.885 -13.260 -0.291 1.00 1.47 C ATOM 119 NZ LYS A 9 -3.679 -13.956 1.007 1.00 2.36 N ATOM 0 H LYS A 9 -0.472 -8.314 -3.348 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.521 -10.254 -4.169 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -0.940 -11.317 -2.484 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.489 -10.113 -1.336 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -3.862 -10.918 -1.770 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.175 -12.230 -2.707 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -1.814 -12.901 -0.710 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -2.588 -11.631 0.217 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -4.816 -12.694 -0.257 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -3.988 -13.997 -1.087 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -4.484 -14.587 1.194 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -2.803 -14.515 0.966 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -3.605 -13.253 1.770 1.00 2.36 H new ATOM 133 N LEU A 10 -4.211 -8.692 -3.078 1.00 0.13 N ATOM 134 CA LEU A 10 -5.128 -7.636 -2.705 1.00 0.13 C ATOM 135 C LEU A 10 -6.535 -8.171 -2.542 1.00 0.13 C ATOM 136 O LEU A 10 -6.975 -9.034 -3.306 1.00 0.17 O ATOM 137 CB LEU A 10 -5.101 -6.532 -3.756 1.00 0.13 C ATOM 138 CG LEU A 10 -6.064 -5.378 -3.514 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.410 -4.077 -3.921 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.359 -5.581 -4.286 1.00 0.18 C ATOM 0 H LEU A 10 -4.653 -9.518 -3.481 1.00 0.13 H new ATOM 0 HA LEU A 10 -4.810 -7.226 -1.746 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.088 -6.132 -3.813 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.325 -6.973 -4.727 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.307 -5.343 -2.452 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.101 -3.252 -3.747 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.506 -3.924 -3.331 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.150 -4.116 -4.979 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.031 -4.744 -4.097 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.142 -5.638 -5.353 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -7.834 -6.507 -3.963 1.00 0.18 H new ATOM 152 N ASP A 11 -7.239 -7.644 -1.558 1.00 0.14 N ATOM 153 CA ASP A 11 -8.597 -8.080 -1.286 1.00 0.16 C ATOM 154 C ASP A 11 -9.428 -6.955 -0.677 1.00 0.16 C ATOM 155 O ASP A 11 -8.890 -6.049 -0.035 1.00 0.19 O ATOM 156 CB ASP A 11 -8.581 -9.268 -0.326 1.00 0.25 C ATOM 157 CG ASP A 11 -9.818 -10.133 -0.451 1.00 1.08 C ATOM 158 OD1 ASP A 11 -9.762 -11.158 -1.165 1.00 1.94 O ATOM 159 OD2 ASP A 11 -10.853 -9.790 0.152 1.00 1.41 O ATOM 0 H ASP A 11 -6.894 -6.914 -0.934 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.049 -8.373 -2.233 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -7.696 -9.875 -0.519 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -8.499 -8.902 0.698 1.00 0.25 H new ATOM 164 N GLY A 12 -10.736 -7.019 -0.888 1.00 0.23 N ATOM 165 CA GLY A 12 -11.649 -6.073 -0.274 1.00 0.23 C ATOM 166 C GLY A 12 -11.585 -4.692 -0.894 1.00 0.20 C ATOM 167 O GLY A 12 -11.199 -4.538 -2.056 1.00 0.27 O ATOM 0 H GLY A 12 -11.185 -7.717 -1.480 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.667 -6.454 -0.357 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.422 -5.997 0.790 1.00 0.23 H new ATOM 171 N SER A 13 -11.964 -3.691 -0.117 1.00 0.18 N ATOM 172 CA SER A 13 -11.977 -2.318 -0.589 1.00 0.18 C ATOM 173 C SER A 13 -10.714 -1.607 -0.142 1.00 0.15 C ATOM 174 O SER A 13 -10.440 -1.504 1.057 1.00 0.19 O ATOM 175 CB SER A 13 -13.204 -1.575 -0.058 1.00 0.23 C ATOM 176 OG SER A 13 -13.297 -0.270 -0.612 1.00 1.16 O ATOM 0 H SER A 13 -12.269 -3.806 0.850 1.00 0.18 H new ATOM 0 HA SER A 13 -12.021 -2.328 -1.678 1.00 0.18 H new ATOM 0 HB2 SER A 13 -14.105 -2.139 -0.298 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.149 -1.508 1.029 1.00 0.23 H new ATOM 0 HG SER A 13 -14.091 0.181 -0.256 1.00 1.16 H new ATOM 182 N VAL A 14 -9.935 -1.134 -1.102 1.00 0.13 N ATOM 183 CA VAL A 14 -8.706 -0.437 -0.790 1.00 0.12 C ATOM 184 C VAL A 14 -8.604 0.863 -1.581 1.00 0.11 C ATOM 185 O VAL A 14 -9.197 1.012 -2.652 1.00 0.13 O ATOM 186 CB VAL A 14 -7.452 -1.298 -1.058 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.650 -2.720 -0.555 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.091 -1.285 -2.529 1.00 0.20 C ATOM 0 H VAL A 14 -10.134 -1.221 -2.099 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.741 -0.217 0.277 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.620 -0.862 -0.506 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -6.753 -3.305 -0.756 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -7.840 -2.703 0.518 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.500 -3.172 -1.066 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.205 -1.898 -2.692 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -7.921 -1.685 -3.111 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -6.887 -0.262 -2.845 1.00 0.20 H new ATOM 198 N THR A 15 -7.880 1.798 -1.010 1.00 0.10 N ATOM 199 CA THR A 15 -7.626 3.094 -1.610 1.00 0.10 C ATOM 200 C THR A 15 -6.279 3.582 -1.126 1.00 0.10 C ATOM 201 O THR A 15 -5.779 3.088 -0.123 1.00 0.10 O ATOM 202 CB THR A 15 -8.712 4.117 -1.217 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.559 3.562 -0.199 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.548 4.515 -2.421 1.00 0.17 C ATOM 0 H THR A 15 -7.441 1.680 -0.097 1.00 0.10 H new ATOM 0 HA THR A 15 -7.639 2.993 -2.695 1.00 0.10 H new ATOM 0 HB THR A 15 -8.217 5.009 -0.833 1.00 0.13 H new ATOM 0 HG1 THR A 15 -9.013 3.068 0.448 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.306 5.237 -2.115 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.905 4.963 -3.179 1.00 0.17 H new ATOM 0 HG23 THR A 15 -10.034 3.631 -2.834 1.00 0.17 H new ATOM 212 N VAL A 16 -5.661 4.502 -1.834 1.00 0.10 N ATOM 213 CA VAL A 16 -4.436 5.088 -1.330 1.00 0.11 C ATOM 214 C VAL A 16 -4.451 6.602 -1.498 1.00 0.11 C ATOM 215 O VAL A 16 -4.793 7.124 -2.558 1.00 0.12 O ATOM 216 CB VAL A 16 -3.170 4.468 -1.977 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.728 5.208 -3.216 1.00 0.12 C ATOM 218 CG2 VAL A 16 -2.036 4.397 -0.975 1.00 0.16 C ATOM 0 H VAL A 16 -5.975 4.854 -2.738 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.388 4.858 -0.266 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.440 3.458 -2.286 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.838 4.731 -3.627 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.527 5.186 -3.957 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.499 6.243 -2.960 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -1.158 3.959 -1.450 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.796 5.401 -0.625 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.337 3.780 -0.128 1.00 0.16 H new ATOM 228 N GLN A 17 -4.133 7.291 -0.420 1.00 0.12 N ATOM 229 CA GLN A 17 -4.002 8.733 -0.424 1.00 0.12 C ATOM 230 C GLN A 17 -2.546 9.101 -0.602 1.00 0.13 C ATOM 231 O GLN A 17 -1.775 9.088 0.355 1.00 0.13 O ATOM 232 CB GLN A 17 -4.534 9.316 0.884 1.00 0.14 C ATOM 233 CG GLN A 17 -5.833 10.073 0.715 1.00 0.21 C ATOM 234 CD GLN A 17 -6.359 10.636 2.019 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.592 10.975 2.919 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.673 10.744 2.131 1.00 0.51 N ATOM 0 H GLN A 17 -3.957 6.862 0.489 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.584 9.145 -1.248 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.683 8.508 1.600 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.784 9.984 1.308 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.684 10.888 0.007 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.582 9.409 0.283 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -8.276 10.452 1.362 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -8.083 11.119 2.986 1.00 0.51 H new ATOM 245 N SER A 18 -2.177 9.423 -1.823 1.00 0.16 N ATOM 246 CA SER A 18 -0.796 9.732 -2.145 1.00 0.21 C ATOM 247 C SER A 18 -0.332 10.987 -1.402 1.00 0.24 C ATOM 248 O SER A 18 -1.130 11.618 -0.716 1.00 0.25 O ATOM 249 CB SER A 18 -0.658 9.905 -3.654 1.00 0.28 C ATOM 250 OG SER A 18 -1.204 8.791 -4.344 1.00 1.25 O ATOM 0 H SER A 18 -2.817 9.478 -2.615 1.00 0.16 H new ATOM 0 HA SER A 18 -0.159 8.909 -1.823 1.00 0.21 H new ATOM 0 HB2 SER A 18 -1.166 10.817 -3.967 1.00 0.28 H new ATOM 0 HB3 SER A 18 0.394 10.020 -3.916 1.00 0.28 H new ATOM 0 HG SER A 18 -0.674 7.991 -4.145 1.00 1.25 H new ATOM 256 N ILE A 19 0.934 11.363 -1.535 1.00 0.29 N ATOM 257 CA ILE A 19 1.480 12.474 -0.746 1.00 0.33 C ATOM 258 C ILE A 19 0.696 13.778 -0.939 1.00 0.40 C ATOM 259 O ILE A 19 0.640 14.611 -0.035 1.00 0.59 O ATOM 260 CB ILE A 19 2.969 12.722 -1.047 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.197 12.926 -2.546 1.00 0.44 C ATOM 262 CG2 ILE A 19 3.810 11.570 -0.523 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.656 13.024 -2.925 1.00 0.53 C ATOM 0 H ILE A 19 1.599 10.925 -2.172 1.00 0.29 H new ATOM 0 HA ILE A 19 1.378 12.166 0.294 1.00 0.33 H new ATOM 0 HB ILE A 19 3.277 13.635 -0.537 1.00 0.37 H new ATOM 0 HG12 ILE A 19 2.743 12.098 -3.091 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.685 13.835 -2.863 1.00 0.44 H new ATOM 0 HG21 ILE A 19 4.861 11.758 -0.742 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.674 11.481 0.555 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.499 10.643 -1.005 1.00 0.37 H new ATOM 0 HD11 ILE A 19 4.743 13.168 -4.002 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.110 13.869 -2.408 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.169 12.106 -2.639 1.00 0.53 H new ATOM 275 N ASN A 20 0.076 13.945 -2.100 1.00 0.40 N ATOM 276 CA ASN A 20 -0.702 15.152 -2.377 1.00 0.46 C ATOM 277 C ASN A 20 -2.107 15.044 -1.787 1.00 0.40 C ATOM 278 O ASN A 20 -2.916 15.959 -1.918 1.00 0.49 O ATOM 279 CB ASN A 20 -0.798 15.407 -3.883 1.00 0.56 C ATOM 280 CG ASN A 20 0.559 15.544 -4.540 1.00 0.95 C ATOM 281 OD1 ASN A 20 1.153 16.620 -4.555 1.00 1.96 O ATOM 282 ND2 ASN A 20 1.050 14.456 -5.107 1.00 0.83 N ATOM 0 H ASN A 20 0.094 13.267 -2.862 1.00 0.40 H new ATOM 0 HA ASN A 20 -0.185 15.989 -1.908 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.343 14.588 -4.352 1.00 0.56 H new ATOM 0 HB3 ASN A 20 -1.375 16.315 -4.058 1.00 0.56 H new ATOM 0 HD21 ASN A 20 1.953 14.490 -5.579 1.00 0.83 H new ATOM 0 HD22 ASN A 20 0.526 13.582 -5.072 1.00 0.83 H new ATOM 289 N GLY A 21 -2.395 13.910 -1.163 1.00 0.31 N ATOM 290 CA GLY A 21 -3.694 13.698 -0.552 1.00 0.29 C ATOM 291 C GLY A 21 -4.661 13.092 -1.534 1.00 0.27 C ATOM 292 O GLY A 21 -5.853 12.959 -1.259 1.00 0.32 O ATOM 0 H GLY A 21 -1.748 13.127 -1.068 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.590 13.043 0.313 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -4.087 14.647 -0.188 1.00 0.29 H new ATOM 296 N GLN A 22 -4.127 12.717 -2.682 1.00 0.26 N ATOM 297 CA GLN A 22 -4.922 12.166 -3.759 1.00 0.25 C ATOM 298 C GLN A 22 -5.246 10.701 -3.507 1.00 0.19 C ATOM 299 O GLN A 22 -4.352 9.859 -3.456 1.00 0.18 O ATOM 300 CB GLN A 22 -4.168 12.319 -5.076 1.00 0.32 C ATOM 301 CG GLN A 22 -3.994 13.765 -5.508 1.00 0.48 C ATOM 302 CD GLN A 22 -5.313 14.442 -5.816 1.00 1.39 C ATOM 303 OE1 GLN A 22 -6.256 13.808 -6.289 1.00 2.21 O ATOM 304 NE2 GLN A 22 -5.391 15.731 -5.542 1.00 2.08 N ATOM 0 H GLN A 22 -3.131 12.787 -2.892 1.00 0.26 H new ATOM 0 HA GLN A 22 -5.864 12.712 -3.811 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.186 11.856 -4.980 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -4.701 11.776 -5.856 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -3.482 14.317 -4.720 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -3.355 13.803 -6.391 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -4.585 16.219 -5.150 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -6.257 16.239 -5.722 1.00 2.08 H new ATOM 313 N GLU A 23 -6.526 10.412 -3.339 1.00 0.21 N ATOM 314 CA GLU A 23 -6.987 9.049 -3.113 1.00 0.16 C ATOM 315 C GLU A 23 -7.256 8.348 -4.441 1.00 0.19 C ATOM 316 O GLU A 23 -8.189 8.701 -5.168 1.00 0.28 O ATOM 317 CB GLU A 23 -8.247 9.060 -2.241 1.00 0.19 C ATOM 318 CG GLU A 23 -9.031 7.767 -2.246 1.00 0.58 C ATOM 319 CD GLU A 23 -10.404 7.937 -1.632 1.00 0.78 C ATOM 320 OE1 GLU A 23 -11.360 8.246 -2.367 1.00 1.00 O ATOM 321 OE2 GLU A 23 -10.535 7.743 -0.405 1.00 0.97 O ATOM 0 H GLU A 23 -7.271 11.109 -3.355 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.207 8.496 -2.591 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -7.960 9.291 -1.215 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -8.899 9.866 -2.579 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -9.133 7.408 -3.270 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -8.479 7.005 -1.695 1.00 0.58 H new ATOM 328 N ARG A 24 -6.425 7.367 -4.754 1.00 0.21 N ATOM 329 CA ARG A 24 -6.607 6.561 -5.952 1.00 0.30 C ATOM 330 C ARG A 24 -6.975 5.145 -5.550 1.00 0.27 C ATOM 331 O ARG A 24 -6.894 4.788 -4.372 1.00 0.33 O ATOM 332 CB ARG A 24 -5.331 6.547 -6.803 1.00 0.43 C ATOM 333 CG ARG A 24 -4.177 5.781 -6.169 1.00 0.45 C ATOM 334 CD ARG A 24 -2.905 5.883 -7.004 1.00 0.51 C ATOM 335 NE ARG A 24 -1.716 5.460 -6.255 1.00 0.66 N ATOM 336 CZ ARG A 24 -0.936 4.427 -6.583 1.00 0.75 C ATOM 337 NH1 ARG A 24 -1.207 3.684 -7.647 1.00 1.55 N ATOM 338 NH2 ARG A 24 0.120 4.140 -5.838 1.00 1.22 N ATOM 0 H ARG A 24 -5.614 7.108 -4.192 1.00 0.21 H new ATOM 0 HA ARG A 24 -7.408 6.996 -6.550 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -5.558 6.106 -7.774 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -5.016 7.574 -6.986 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -3.988 6.171 -5.169 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -4.455 4.733 -6.056 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -3.008 5.267 -7.897 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -2.774 6.912 -7.340 1.00 0.51 H new ATOM 0 HE ARG A 24 -1.467 5.994 -5.423 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -2.019 3.899 -8.226 1.00 1.55 H new ATOM 0 HH12 ARG A 24 -0.603 2.898 -7.887 1.00 1.55 H new ATOM 0 HH21 ARG A 24 0.335 4.707 -5.018 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.719 3.352 -6.084 1.00 1.22 H new ATOM 352 N VAL A 25 -7.357 4.337 -6.520 1.00 0.26 N ATOM 353 CA VAL A 25 -7.746 2.967 -6.238 1.00 0.25 C ATOM 354 C VAL A 25 -6.588 2.034 -6.533 1.00 0.23 C ATOM 355 O VAL A 25 -5.831 2.244 -7.485 1.00 0.32 O ATOM 356 CB VAL A 25 -8.998 2.518 -7.033 1.00 0.31 C ATOM 357 CG1 VAL A 25 -8.702 2.382 -8.521 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.545 1.211 -6.477 1.00 0.32 C ATOM 0 H VAL A 25 -7.407 4.602 -7.504 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.008 2.922 -5.181 1.00 0.25 H new ATOM 0 HB VAL A 25 -9.755 3.293 -6.917 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -9.604 2.066 -9.044 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -8.372 3.343 -8.916 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -7.917 1.640 -8.670 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.424 0.912 -7.048 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -8.782 0.436 -6.552 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -9.821 1.348 -5.431 1.00 0.32 H new ATOM 368 N LEU A 26 -6.435 1.028 -5.703 1.00 0.16 N ATOM 369 CA LEU A 26 -5.370 0.069 -5.875 1.00 0.15 C ATOM 370 C LEU A 26 -5.927 -1.276 -6.307 1.00 0.15 C ATOM 371 O LEU A 26 -6.868 -1.793 -5.707 1.00 0.28 O ATOM 372 CB LEU A 26 -4.566 -0.087 -4.583 1.00 0.15 C ATOM 373 CG LEU A 26 -3.788 1.149 -4.126 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.810 0.767 -3.029 1.00 0.23 C ATOM 375 CD2 LEU A 26 -3.054 1.802 -5.289 1.00 0.32 C ATOM 0 H LEU A 26 -7.038 0.853 -4.899 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.705 0.440 -6.655 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.250 -0.377 -3.785 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -3.861 -0.908 -4.713 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.500 1.875 -3.734 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.259 1.651 -2.708 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.357 0.353 -2.182 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.111 0.022 -3.408 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.511 2.677 -4.931 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.351 1.090 -5.721 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -3.774 2.107 -6.048 1.00 0.32 H new ATOM 387 N LYS A 27 -5.374 -1.806 -7.375 1.00 0.30 N ATOM 388 CA LYS A 27 -5.662 -3.156 -7.811 1.00 0.27 C ATOM 389 C LYS A 27 -4.384 -3.963 -7.715 1.00 0.21 C ATOM 390 O LYS A 27 -3.375 -3.465 -7.212 1.00 0.26 O ATOM 391 CB LYS A 27 -6.180 -3.157 -9.249 1.00 0.42 C ATOM 392 CG LYS A 27 -7.209 -2.081 -9.524 1.00 0.61 C ATOM 393 CD LYS A 27 -7.777 -2.213 -10.925 1.00 0.83 C ATOM 394 CE LYS A 27 -8.725 -1.075 -11.240 1.00 1.09 C ATOM 395 NZ LYS A 27 -8.015 0.230 -11.333 1.00 1.65 N ATOM 0 H LYS A 27 -4.709 -1.311 -7.969 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.434 -3.594 -7.179 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -5.339 -3.026 -9.929 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -6.618 -4.131 -9.468 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -8.015 -2.149 -8.794 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -6.753 -1.098 -9.404 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -6.964 -2.224 -11.651 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -8.302 -3.164 -11.020 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -9.236 -1.278 -12.181 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -9.492 -1.017 -10.467 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -8.410 0.891 -10.633 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -7.002 0.089 -11.143 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -8.136 0.624 -12.288 1.00 1.65 H new ATOM 409 N LEU A 28 -4.407 -5.191 -8.185 1.00 0.19 N ATOM 410 CA LEU A 28 -3.189 -5.979 -8.199 1.00 0.16 C ATOM 411 C LEU A 28 -2.234 -5.411 -9.230 1.00 0.18 C ATOM 412 O LEU A 28 -2.655 -4.948 -10.293 1.00 0.21 O ATOM 413 CB LEU A 28 -3.440 -7.440 -8.538 1.00 0.15 C ATOM 414 CG LEU A 28 -2.475 -8.399 -7.845 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.089 -8.923 -6.563 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.076 -9.541 -8.760 1.00 0.15 C ATOM 0 H LEU A 28 -5.234 -5.659 -8.555 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.768 -5.931 -7.195 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.461 -7.700 -8.259 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.361 -7.574 -9.617 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.568 -7.848 -7.598 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.391 -9.606 -6.078 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.304 -8.089 -5.895 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.014 -9.452 -6.792 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.389 -10.205 -8.235 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -2.965 -10.099 -9.055 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.587 -9.142 -9.649 1.00 0.15 H new ATOM 428 N GLY A 29 -0.952 -5.442 -8.923 1.00 0.19 N ATOM 429 CA GLY A 29 0.033 -4.981 -9.868 1.00 0.21 C ATOM 430 C GLY A 29 0.210 -3.477 -9.850 1.00 0.19 C ATOM 431 O GLY A 29 1.044 -2.943 -10.583 1.00 0.24 O ATOM 0 H GLY A 29 -0.576 -5.778 -8.036 1.00 0.19 H new ATOM 0 HA2 GLY A 29 0.989 -5.457 -9.649 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -0.258 -5.295 -10.870 1.00 0.21 H new ATOM 435 N ASP A 30 -0.578 -2.783 -9.035 1.00 0.19 N ATOM 436 CA ASP A 30 -0.392 -1.348 -8.866 1.00 0.16 C ATOM 437 C ASP A 30 0.852 -1.092 -8.045 1.00 0.13 C ATOM 438 O ASP A 30 1.178 -1.852 -7.131 1.00 0.16 O ATOM 439 CB ASP A 30 -1.593 -0.670 -8.196 1.00 0.21 C ATOM 440 CG ASP A 30 -2.677 -0.275 -9.181 1.00 1.17 C ATOM 441 OD1 ASP A 30 -3.651 -1.034 -9.345 1.00 1.92 O ATOM 442 OD2 ASP A 30 -2.564 0.808 -9.792 1.00 1.48 O ATOM 0 H ASP A 30 -1.340 -3.184 -8.489 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.290 -0.917 -9.862 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -2.015 -1.345 -7.451 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -1.252 0.218 -7.664 1.00 0.21 H new ATOM 447 N PRO A 31 1.576 -0.030 -8.376 1.00 0.12 N ATOM 448 CA PRO A 31 2.802 0.336 -7.687 1.00 0.12 C ATOM 449 C PRO A 31 2.544 1.225 -6.472 1.00 0.13 C ATOM 450 O PRO A 31 1.671 2.093 -6.498 1.00 0.22 O ATOM 451 CB PRO A 31 3.537 1.098 -8.778 1.00 0.19 C ATOM 452 CG PRO A 31 2.447 1.847 -9.466 1.00 0.19 C ATOM 453 CD PRO A 31 1.263 0.910 -9.469 1.00 0.18 C ATOM 0 HA PRO A 31 3.345 -0.517 -7.280 1.00 0.12 H new ATOM 0 HB2 PRO A 31 4.288 1.771 -8.363 1.00 0.19 H new ATOM 0 HB3 PRO A 31 4.055 0.424 -9.460 1.00 0.19 H new ATOM 0 HG2 PRO A 31 2.214 2.774 -8.941 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.736 2.119 -10.481 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.328 1.441 -9.288 1.00 0.18 H new ATOM 0 HD3 PRO A 31 1.158 0.396 -10.425 1.00 0.18 H new ATOM 461 N ILE A 32 3.297 0.996 -5.411 1.00 0.10 N ATOM 462 CA ILE A 32 3.212 1.810 -4.216 1.00 0.11 C ATOM 463 C ILE A 32 4.358 2.802 -4.192 1.00 0.11 C ATOM 464 O ILE A 32 5.485 2.464 -4.544 1.00 0.12 O ATOM 465 CB ILE A 32 3.260 0.940 -2.944 1.00 0.11 C ATOM 466 CG1 ILE A 32 1.988 0.105 -2.827 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.454 1.794 -1.703 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.732 0.923 -2.601 1.00 0.13 C ATOM 0 H ILE A 32 3.982 0.242 -5.355 1.00 0.10 H new ATOM 0 HA ILE A 32 2.260 2.341 -4.234 1.00 0.11 H new ATOM 0 HB ILE A 32 4.115 0.268 -3.024 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.867 -0.484 -3.736 1.00 0.11 H new ATOM 0 HG13 ILE A 32 2.103 -0.600 -2.004 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.484 1.153 -0.822 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.391 2.345 -1.783 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.626 2.497 -1.612 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.128 0.257 -2.529 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.829 1.491 -1.676 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.590 1.610 -3.436 1.00 0.13 H new ATOM 480 N PHE A 33 4.062 4.013 -3.786 1.00 0.12 N ATOM 481 CA PHE A 33 5.058 5.066 -3.716 1.00 0.13 C ATOM 482 C PHE A 33 5.259 5.487 -2.264 1.00 0.12 C ATOM 483 O PHE A 33 4.339 5.389 -1.447 1.00 0.14 O ATOM 484 CB PHE A 33 4.628 6.260 -4.573 1.00 0.15 C ATOM 485 CG PHE A 33 4.421 5.922 -6.027 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.444 6.100 -6.940 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.204 5.433 -6.479 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.263 5.797 -8.276 1.00 0.22 C ATOM 489 CE2 PHE A 33 3.017 5.127 -7.815 1.00 0.29 C ATOM 490 CZ PHE A 33 4.049 5.310 -8.713 1.00 0.25 C ATOM 0 H PHE A 33 3.128 4.300 -3.495 1.00 0.12 H new ATOM 0 HA PHE A 33 6.005 4.692 -4.106 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.702 6.670 -4.170 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.383 7.042 -4.495 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.397 6.481 -6.604 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.393 5.290 -5.780 1.00 0.25 H new ATOM 0 HE1 PHE A 33 6.072 5.941 -8.977 1.00 0.22 H new ATOM 0 HE2 PHE A 33 2.065 4.746 -8.155 1.00 0.29 H new ATOM 0 HZ PHE A 33 3.906 5.072 -9.757 1.00 0.25 H new ATOM 500 N PHE A 34 6.465 5.932 -1.944 1.00 0.11 N ATOM 501 CA PHE A 34 6.806 6.306 -0.577 1.00 0.11 C ATOM 502 C PHE A 34 6.049 7.561 -0.168 1.00 0.11 C ATOM 503 O PHE A 34 6.277 8.637 -0.721 1.00 0.18 O ATOM 504 CB PHE A 34 8.313 6.548 -0.447 1.00 0.11 C ATOM 505 CG PHE A 34 8.893 6.111 0.872 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.763 6.899 2.002 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.576 4.909 0.978 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.305 6.498 3.209 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.117 4.502 2.175 1.00 0.16 C ATOM 510 CZ PHE A 34 9.981 5.297 3.295 1.00 0.16 C ATOM 0 H PHE A 34 7.227 6.044 -2.613 1.00 0.11 H new ATOM 0 HA PHE A 34 6.521 5.486 0.082 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.826 6.019 -1.250 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.513 7.610 -0.586 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.232 7.838 1.940 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.685 4.282 0.106 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.200 7.123 4.083 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.647 3.563 2.238 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.403 4.980 4.237 1.00 0.16 H new ATOM 520 N GLY A 35 5.140 7.418 0.784 1.00 0.10 N ATOM 521 CA GLY A 35 4.401 8.562 1.266 1.00 0.12 C ATOM 522 C GLY A 35 2.903 8.440 1.068 1.00 0.10 C ATOM 523 O GLY A 35 2.155 9.338 1.455 1.00 0.17 O ATOM 0 H GLY A 35 4.902 6.532 1.230 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.610 8.699 2.327 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.756 9.456 0.754 1.00 0.12 H new ATOM 527 N GLU A 36 2.444 7.345 0.470 1.00 0.12 N ATOM 528 CA GLU A 36 1.014 7.186 0.230 1.00 0.11 C ATOM 529 C GLU A 36 0.320 6.597 1.449 1.00 0.11 C ATOM 530 O GLU A 36 0.903 5.821 2.196 1.00 0.16 O ATOM 531 CB GLU A 36 0.738 6.320 -0.994 1.00 0.14 C ATOM 532 CG GLU A 36 1.430 6.791 -2.246 1.00 0.17 C ATOM 533 CD GLU A 36 1.022 5.998 -3.462 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.462 4.841 -3.598 1.00 0.28 O ATOM 535 OE2 GLU A 36 0.253 6.533 -4.291 1.00 0.52 O ATOM 0 H GLU A 36 3.026 6.571 0.149 1.00 0.12 H new ATOM 0 HA GLU A 36 0.611 8.180 0.039 1.00 0.11 H new ATOM 0 HB2 GLU A 36 1.051 5.298 -0.781 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.337 6.294 -1.173 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.202 7.844 -2.409 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.509 6.715 -2.112 1.00 0.17 H new ATOM 542 N THR A 37 -0.925 6.978 1.634 1.00 0.11 N ATOM 543 CA THR A 37 -1.706 6.564 2.784 1.00 0.12 C ATOM 544 C THR A 37 -2.752 5.537 2.380 1.00 0.11 C ATOM 545 O THR A 37 -3.758 5.878 1.769 1.00 0.12 O ATOM 546 CB THR A 37 -2.413 7.779 3.403 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.488 8.867 3.521 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.970 7.433 4.767 1.00 0.14 C ATOM 0 H THR A 37 -1.429 7.587 0.989 1.00 0.11 H new ATOM 0 HA THR A 37 -1.028 6.118 3.512 1.00 0.12 H new ATOM 0 HB THR A 37 -3.238 8.070 2.753 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.331 9.261 2.637 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.467 8.306 5.189 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.688 6.618 4.671 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.157 7.125 5.425 1.00 0.14 H new ATOM 556 N VAL A 38 -2.531 4.285 2.727 1.00 0.12 N ATOM 557 CA VAL A 38 -3.420 3.230 2.276 1.00 0.12 C ATOM 558 C VAL A 38 -4.655 3.152 3.158 1.00 0.13 C ATOM 559 O VAL A 38 -4.563 3.050 4.381 1.00 0.16 O ATOM 560 CB VAL A 38 -2.737 1.854 2.234 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.526 0.908 1.341 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.302 1.976 1.754 1.00 0.16 C ATOM 0 H VAL A 38 -1.755 3.974 3.312 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.708 3.489 1.257 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.717 1.446 3.244 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -3.035 -0.065 1.317 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.536 0.795 1.734 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.573 1.315 0.331 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.840 0.989 1.733 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.289 2.404 0.752 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.745 2.623 2.432 1.00 0.16 H new ATOM 572 N LEU A 39 -5.802 3.212 2.511 1.00 0.15 N ATOM 573 CA LEU A 39 -7.089 3.213 3.177 1.00 0.15 C ATOM 574 C LEU A 39 -7.856 1.948 2.821 1.00 0.17 C ATOM 575 O LEU A 39 -8.423 1.847 1.731 1.00 0.27 O ATOM 576 CB LEU A 39 -7.888 4.440 2.726 1.00 0.16 C ATOM 577 CG LEU A 39 -7.156 5.777 2.857 1.00 0.16 C ATOM 578 CD1 LEU A 39 -7.219 6.542 1.544 1.00 0.20 C ATOM 579 CD2 LEU A 39 -7.752 6.609 3.981 1.00 0.27 C ATOM 0 H LEU A 39 -5.867 3.262 1.494 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.939 3.247 4.256 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -8.177 4.303 1.684 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.808 4.489 3.308 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.112 5.575 3.097 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.694 7.492 1.651 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -6.748 5.953 0.757 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -8.260 6.730 1.282 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.216 7.555 4.057 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -8.804 6.803 3.772 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -7.664 6.066 4.922 1.00 0.27 H new ATOM 591 N THR A 40 -7.854 0.979 3.716 1.00 0.14 N ATOM 592 CA THR A 40 -8.610 -0.238 3.500 1.00 0.16 C ATOM 593 C THR A 40 -9.924 -0.154 4.259 1.00 0.18 C ATOM 594 O THR A 40 -10.023 0.557 5.259 1.00 0.22 O ATOM 595 CB THR A 40 -7.830 -1.496 3.937 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.527 -1.446 5.336 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.539 -1.633 3.145 1.00 0.22 C ATOM 0 H THR A 40 -7.339 1.011 4.596 1.00 0.14 H new ATOM 0 HA THR A 40 -8.797 -0.330 2.430 1.00 0.16 H new ATOM 0 HB THR A 40 -8.462 -2.362 3.740 1.00 0.20 H new ATOM 0 HG1 THR A 40 -7.110 -2.289 5.611 1.00 0.23 H new ATOM 0 HG21 THR A 40 -6.006 -2.526 3.470 1.00 0.22 H new ATOM 0 HG22 THR A 40 -6.771 -1.715 2.083 1.00 0.22 H new ATOM 0 HG23 THR A 40 -5.914 -0.756 3.314 1.00 0.22 H new ATOM 605 N GLY A 41 -10.929 -0.852 3.776 1.00 0.22 N ATOM 606 CA GLY A 41 -12.219 -0.821 4.427 1.00 0.27 C ATOM 607 C GLY A 41 -12.732 -2.199 4.758 1.00 0.43 C ATOM 608 O GLY A 41 -12.613 -3.115 3.946 1.00 0.90 O ATOM 0 H GLY A 41 -10.879 -1.441 2.945 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.146 -0.234 5.343 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -12.936 -0.315 3.781 1.00 0.27 H new ATOM 637 N SER A 45 -7.640 -6.243 2.417 1.00 0.22 N ATOM 638 CA SER A 45 -6.362 -6.919 2.612 1.00 0.25 C ATOM 639 C SER A 45 -5.449 -6.580 1.443 1.00 0.27 C ATOM 640 O SER A 45 -5.909 -6.501 0.310 1.00 0.49 O ATOM 641 CB SER A 45 -6.553 -8.435 2.679 1.00 0.30 C ATOM 642 OG SER A 45 -7.605 -8.784 3.562 1.00 0.85 O ATOM 0 HA SER A 45 -5.923 -6.585 3.552 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.769 -8.821 1.683 1.00 0.30 H new ATOM 0 HB3 SER A 45 -5.627 -8.906 3.009 1.00 0.30 H new ATOM 0 HG SER A 45 -8.283 -8.077 3.558 1.00 0.85 H new ATOM 648 N VAL A 46 -4.174 -6.342 1.700 1.00 0.15 N ATOM 649 CA VAL A 46 -3.246 -6.004 0.622 1.00 0.13 C ATOM 650 C VAL A 46 -1.849 -6.512 0.929 1.00 0.14 C ATOM 651 O VAL A 46 -1.350 -6.336 2.030 1.00 0.25 O ATOM 652 CB VAL A 46 -3.150 -4.481 0.394 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.394 -4.170 -0.886 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.508 -3.811 0.384 1.00 0.21 C ATOM 0 H VAL A 46 -3.757 -6.374 2.630 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.640 -6.481 -0.275 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.595 -4.072 1.238 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -2.340 -3.090 -1.024 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.385 -4.578 -0.821 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -2.913 -4.618 -1.733 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.384 -2.741 0.220 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.116 -4.233 -0.416 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.003 -3.977 1.341 1.00 0.21 H new ATOM 664 N THR A 47 -1.223 -7.133 -0.051 1.00 0.14 N ATOM 665 CA THR A 47 0.161 -7.537 0.060 1.00 0.14 C ATOM 666 C THR A 47 1.020 -6.681 -0.852 1.00 0.12 C ATOM 667 O THR A 47 0.959 -6.800 -2.080 1.00 0.12 O ATOM 668 CB THR A 47 0.358 -9.013 -0.306 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.413 -9.845 0.573 1.00 0.19 O ATOM 670 CG2 THR A 47 1.827 -9.398 -0.229 1.00 0.17 C ATOM 0 H THR A 47 -1.659 -7.370 -0.942 1.00 0.14 H new ATOM 0 HA THR A 47 0.459 -7.402 1.100 1.00 0.14 H new ATOM 0 HB THR A 47 0.017 -9.160 -1.331 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.359 -10.776 0.273 1.00 0.19 H new ATOM 0 HG21 THR A 47 1.942 -10.449 -0.493 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.401 -8.785 -0.924 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.193 -9.236 0.785 1.00 0.17 H new ATOM 678 N ILE A 48 1.791 -5.805 -0.248 1.00 0.10 N ATOM 679 CA ILE A 48 2.691 -4.951 -0.984 1.00 0.10 C ATOM 680 C ILE A 48 4.094 -5.519 -0.941 1.00 0.10 C ATOM 681 O ILE A 48 4.776 -5.458 0.084 1.00 0.13 O ATOM 682 CB ILE A 48 2.680 -3.523 -0.422 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.265 -2.966 -0.543 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.680 -2.640 -1.166 1.00 0.13 C ATOM 685 CD1 ILE A 48 0.987 -1.795 0.360 1.00 0.15 C ATOM 0 H ILE A 48 1.811 -5.666 0.762 1.00 0.10 H new ATOM 0 HA ILE A 48 2.353 -4.909 -2.019 1.00 0.10 H new ATOM 0 HB ILE A 48 2.979 -3.537 0.626 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.092 -2.664 -1.576 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.553 -3.760 -0.320 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.655 -1.632 -0.751 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.683 -3.053 -1.056 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.417 -2.603 -2.223 1.00 0.13 H new ATOM 0 HD11 ILE A 48 -0.039 -1.458 0.214 1.00 0.15 H new ATOM 0 HD12 ILE A 48 1.126 -2.095 1.399 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.673 -0.982 0.123 1.00 0.15 H new ATOM 697 N ALA A 49 4.499 -6.109 -2.047 1.00 0.09 N ATOM 698 CA ALA A 49 5.837 -6.632 -2.171 1.00 0.10 C ATOM 699 C ALA A 49 6.792 -5.490 -2.471 1.00 0.09 C ATOM 700 O ALA A 49 6.781 -4.927 -3.566 1.00 0.11 O ATOM 701 CB ALA A 49 5.897 -7.690 -3.259 1.00 0.14 C ATOM 0 H ALA A 49 3.916 -6.237 -2.874 1.00 0.09 H new ATOM 0 HA ALA A 49 6.131 -7.105 -1.234 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.914 -8.073 -3.338 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.220 -8.507 -3.010 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.600 -7.250 -4.211 1.00 0.14 H new ATOM 707 N PHE A 50 7.589 -5.128 -1.484 1.00 0.09 N ATOM 708 CA PHE A 50 8.513 -4.022 -1.625 1.00 0.10 C ATOM 709 C PHE A 50 9.680 -4.404 -2.502 1.00 0.12 C ATOM 710 O PHE A 50 10.139 -5.546 -2.500 1.00 0.16 O ATOM 711 CB PHE A 50 8.993 -3.539 -0.262 1.00 0.11 C ATOM 712 CG PHE A 50 7.934 -2.782 0.470 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.237 -3.363 1.512 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.617 -1.487 0.094 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.247 -2.668 2.167 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.626 -0.786 0.746 1.00 0.28 C ATOM 717 CZ PHE A 50 5.941 -1.378 1.783 1.00 0.28 C ATOM 0 H PHE A 50 7.614 -5.586 -0.573 1.00 0.09 H new ATOM 0 HA PHE A 50 7.984 -3.200 -2.107 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.305 -4.395 0.336 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.869 -2.903 -0.391 1.00 0.11 H new ATOM 0 HD1 PHE A 50 7.472 -4.373 1.815 1.00 0.27 H new ATOM 0 HD2 PHE A 50 8.153 -1.021 -0.720 1.00 0.22 H new ATOM 0 HE1 PHE A 50 5.710 -3.131 2.981 1.00 0.32 H new ATOM 0 HE2 PHE A 50 6.388 0.223 0.445 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.163 -0.832 2.297 1.00 0.28 H new ATOM 727 N VAL A 51 10.164 -3.425 -3.234 1.00 0.11 N ATOM 728 CA VAL A 51 11.139 -3.653 -4.277 1.00 0.14 C ATOM 729 C VAL A 51 12.546 -3.867 -3.693 1.00 0.16 C ATOM 730 O VAL A 51 13.511 -4.070 -4.427 1.00 0.25 O ATOM 731 CB VAL A 51 11.104 -2.474 -5.274 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.792 -1.244 -4.717 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.682 -2.876 -6.612 1.00 0.19 C ATOM 0 H VAL A 51 9.892 -2.448 -3.123 1.00 0.11 H new ATOM 0 HA VAL A 51 10.884 -4.569 -4.810 1.00 0.14 H new ATOM 0 HB VAL A 51 10.058 -2.209 -5.430 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.745 -0.438 -5.449 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.292 -0.931 -3.800 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.834 -1.477 -4.500 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.645 -2.027 -7.294 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.717 -3.191 -6.481 1.00 0.19 H new ATOM 0 HG23 VAL A 51 11.101 -3.700 -7.026 1.00 0.19 H new ATOM 743 N ASP A 52 12.645 -3.830 -2.365 1.00 0.17 N ATOM 744 CA ASP A 52 13.893 -4.157 -1.669 1.00 0.21 C ATOM 745 C ASP A 52 13.979 -5.662 -1.434 1.00 0.24 C ATOM 746 O ASP A 52 15.060 -6.219 -1.265 1.00 0.33 O ATOM 747 CB ASP A 52 13.959 -3.423 -0.322 1.00 0.28 C ATOM 748 CG ASP A 52 15.265 -3.637 0.429 1.00 0.56 C ATOM 749 OD1 ASP A 52 15.366 -4.623 1.185 1.00 0.75 O ATOM 750 OD2 ASP A 52 16.180 -2.793 0.304 1.00 0.72 O ATOM 0 H ASP A 52 11.875 -3.576 -1.746 1.00 0.17 H new ATOM 0 HA ASP A 52 14.731 -3.839 -2.289 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.819 -2.356 -0.493 1.00 0.28 H new ATOM 0 HB3 ASP A 52 13.131 -3.756 0.304 1.00 0.28 H new ATOM 755 N GLY A 53 12.826 -6.322 -1.453 1.00 0.21 N ATOM 756 CA GLY A 53 12.786 -7.753 -1.218 1.00 0.26 C ATOM 757 C GLY A 53 11.836 -8.139 -0.099 1.00 0.24 C ATOM 758 O GLY A 53 11.511 -9.313 0.068 1.00 0.27 O ATOM 0 H GLY A 53 11.918 -5.891 -1.627 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.484 -8.259 -2.135 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.789 -8.105 -0.975 1.00 0.26 H new ATOM 762 N THR A 54 11.388 -7.153 0.667 1.00 0.22 N ATOM 763 CA THR A 54 10.463 -7.392 1.768 1.00 0.22 C ATOM 764 C THR A 54 9.012 -7.356 1.285 1.00 0.19 C ATOM 765 O THR A 54 8.731 -6.868 0.195 1.00 0.25 O ATOM 766 CB THR A 54 10.662 -6.343 2.876 1.00 0.26 C ATOM 767 OG1 THR A 54 10.761 -5.033 2.296 1.00 0.29 O ATOM 768 CG2 THR A 54 11.915 -6.639 3.686 1.00 0.36 C ATOM 0 H THR A 54 11.652 -6.175 0.545 1.00 0.22 H new ATOM 0 HA THR A 54 10.674 -8.384 2.168 1.00 0.22 H new ATOM 0 HB THR A 54 9.801 -6.383 3.543 1.00 0.26 H new ATOM 0 HG1 THR A 54 10.886 -4.369 3.006 1.00 0.29 H new ATOM 0 HG21 THR A 54 12.033 -5.883 4.463 1.00 0.36 H new ATOM 0 HG22 THR A 54 11.826 -7.623 4.147 1.00 0.36 H new ATOM 0 HG23 THR A 54 12.785 -6.624 3.029 1.00 0.36 H new ATOM 776 N ASP A 55 8.092 -7.892 2.085 1.00 0.21 N ATOM 777 CA ASP A 55 6.667 -7.848 1.748 1.00 0.19 C ATOM 778 C ASP A 55 5.863 -7.428 2.968 1.00 0.25 C ATOM 779 O ASP A 55 6.238 -7.737 4.102 1.00 0.44 O ATOM 780 CB ASP A 55 6.136 -9.211 1.270 1.00 0.24 C ATOM 781 CG ASP A 55 7.031 -9.923 0.278 1.00 0.80 C ATOM 782 OD1 ASP A 55 6.859 -9.707 -0.939 1.00 1.51 O ATOM 783 OD2 ASP A 55 7.935 -10.670 0.705 1.00 0.80 O ATOM 0 H ASP A 55 8.304 -8.360 2.966 1.00 0.21 H new ATOM 0 HA ASP A 55 6.556 -7.129 0.936 1.00 0.19 H new ATOM 0 HB2 ASP A 55 5.993 -9.855 2.138 1.00 0.24 H new ATOM 0 HB3 ASP A 55 5.156 -9.065 0.816 1.00 0.24 H new ATOM 788 N VAL A 56 4.767 -6.721 2.740 1.00 0.16 N ATOM 789 CA VAL A 56 3.860 -6.338 3.805 1.00 0.21 C ATOM 790 C VAL A 56 2.444 -6.722 3.479 1.00 0.22 C ATOM 791 O VAL A 56 2.096 -6.953 2.324 1.00 0.30 O ATOM 792 CB VAL A 56 3.894 -4.831 4.067 1.00 0.27 C ATOM 793 CG1 VAL A 56 5.187 -4.431 4.741 1.00 1.39 C ATOM 794 CG2 VAL A 56 3.645 -4.075 2.783 1.00 1.29 C ATOM 0 H VAL A 56 4.484 -6.399 1.815 1.00 0.16 H new ATOM 0 HA VAL A 56 4.196 -6.869 4.695 1.00 0.21 H new ATOM 0 HB VAL A 56 3.093 -4.567 4.757 1.00 0.27 H new ATOM 0 HG11 VAL A 56 5.188 -3.355 4.917 1.00 1.39 H new ATOM 0 HG12 VAL A 56 5.278 -4.955 5.693 1.00 1.39 H new ATOM 0 HG13 VAL A 56 6.028 -4.694 4.100 1.00 1.39 H new ATOM 0 HG21 VAL A 56 3.671 -3.003 2.981 1.00 1.29 H new ATOM 0 HG22 VAL A 56 4.416 -4.329 2.056 1.00 1.29 H new ATOM 0 HG23 VAL A 56 2.667 -4.347 2.385 1.00 1.29 H new ATOM 804 N VAL A 57 1.634 -6.772 4.513 1.00 0.17 N ATOM 805 CA VAL A 57 0.227 -7.089 4.368 1.00 0.20 C ATOM 806 C VAL A 57 -0.614 -6.132 5.198 1.00 0.21 C ATOM 807 O VAL A 57 -0.416 -5.991 6.405 1.00 0.30 O ATOM 808 CB VAL A 57 -0.081 -8.543 4.773 1.00 0.28 C ATOM 809 CG1 VAL A 57 -1.581 -8.820 4.698 1.00 0.81 C ATOM 810 CG2 VAL A 57 0.681 -9.517 3.890 1.00 0.78 C ATOM 0 H VAL A 57 1.928 -6.595 5.474 1.00 0.17 H new ATOM 0 HA VAL A 57 -0.026 -6.978 3.313 1.00 0.20 H new ATOM 0 HB VAL A 57 0.243 -8.683 5.804 1.00 0.28 H new ATOM 0 HG11 VAL A 57 -1.775 -9.853 4.988 1.00 0.81 H new ATOM 0 HG12 VAL A 57 -2.109 -8.148 5.374 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -1.930 -8.658 3.678 1.00 0.81 H new ATOM 0 HG21 VAL A 57 0.450 -10.539 4.192 1.00 0.78 H new ATOM 0 HG22 VAL A 57 0.388 -9.371 2.850 1.00 0.78 H new ATOM 0 HG23 VAL A 57 1.752 -9.341 3.994 1.00 0.78 H new ATOM 820 N ILE A 58 -1.539 -5.468 4.533 1.00 0.18 N ATOM 821 CA ILE A 58 -2.390 -4.485 5.171 1.00 0.22 C ATOM 822 C ILE A 58 -3.718 -5.115 5.562 1.00 0.29 C ATOM 823 O ILE A 58 -4.321 -5.846 4.775 1.00 0.32 O ATOM 824 CB ILE A 58 -2.651 -3.290 4.235 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.327 -2.777 3.665 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.380 -2.179 4.983 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.483 -1.573 2.773 1.00 0.25 C ATOM 0 H ILE A 58 -1.721 -5.595 3.537 1.00 0.18 H new ATOM 0 HA ILE A 58 -1.877 -4.127 6.064 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.284 -3.617 3.410 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.659 -2.525 4.489 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -0.849 -3.578 3.101 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.557 -1.342 4.308 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.334 -2.555 5.353 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -2.771 -1.845 5.823 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.505 -1.264 2.405 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.125 -1.826 1.929 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -1.932 -0.757 3.339 1.00 0.25 H new ATOM 839 N GLY A 59 -4.151 -4.845 6.787 1.00 0.35 N ATOM 840 CA GLY A 59 -5.425 -5.347 7.256 1.00 0.43 C ATOM 841 C GLY A 59 -6.594 -4.568 6.691 1.00 0.50 C ATOM 842 O GLY A 59 -6.441 -3.809 5.735 1.00 1.02 O ATOM 0 H GLY A 59 -3.638 -4.284 7.467 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.523 -6.397 6.979 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.453 -5.300 8.345 1.00 0.43 H new ATOM 846 N GLY A 60 -7.758 -4.725 7.298 1.00 0.35 N ATOM 847 CA GLY A 60 -8.955 -4.113 6.775 1.00 0.36 C ATOM 848 C GLY A 60 -9.442 -3.012 7.677 1.00 0.33 C ATOM 849 O GLY A 60 -9.214 -3.065 8.884 1.00 0.40 O ATOM 0 H GLY A 60 -7.894 -5.270 8.150 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -8.757 -3.712 5.781 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -9.734 -4.867 6.665 1.00 0.36 H new ATOM 853 N ASP A 61 -10.088 -2.007 7.092 1.00 0.28 N ATOM 854 CA ASP A 61 -10.519 -0.826 7.838 1.00 0.31 C ATOM 855 C ASP A 61 -9.299 -0.119 8.438 1.00 0.29 C ATOM 856 O ASP A 61 -9.400 0.663 9.382 1.00 0.43 O ATOM 857 CB ASP A 61 -11.541 -1.221 8.919 1.00 0.41 C ATOM 858 CG ASP A 61 -12.075 -0.036 9.699 1.00 0.87 C ATOM 859 OD1 ASP A 61 -11.829 0.037 10.923 1.00 0.96 O ATOM 860 OD2 ASP A 61 -12.736 0.833 9.094 1.00 1.26 O ATOM 0 H ASP A 61 -10.326 -1.986 6.100 1.00 0.28 H new ATOM 0 HA ASP A 61 -11.013 -0.128 7.162 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.374 -1.743 8.448 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.075 -1.923 9.611 1.00 0.41 H new ATOM 865 N SER A 62 -8.138 -0.393 7.861 1.00 0.22 N ATOM 866 CA SER A 62 -6.893 0.175 8.346 1.00 0.26 C ATOM 867 C SER A 62 -6.432 1.317 7.454 1.00 0.22 C ATOM 868 O SER A 62 -6.764 1.374 6.269 1.00 0.23 O ATOM 869 CB SER A 62 -5.814 -0.894 8.399 1.00 0.32 C ATOM 870 OG SER A 62 -6.298 -2.075 9.020 1.00 1.19 O ATOM 0 H SER A 62 -8.034 -1.008 7.054 1.00 0.22 H new ATOM 0 HA SER A 62 -7.069 0.564 9.349 1.00 0.26 H new ATOM 0 HB2 SER A 62 -5.474 -1.123 7.389 1.00 0.32 H new ATOM 0 HB3 SER A 62 -4.951 -0.518 8.948 1.00 0.32 H new ATOM 0 HG SER A 62 -5.587 -2.749 9.041 1.00 1.19 H new ATOM 876 N ILE A 63 -5.667 2.218 8.040 1.00 0.20 N ATOM 877 CA ILE A 63 -5.170 3.395 7.344 1.00 0.19 C ATOM 878 C ILE A 63 -3.741 3.689 7.786 1.00 0.24 C ATOM 879 O ILE A 63 -3.509 4.098 8.923 1.00 0.38 O ATOM 880 CB ILE A 63 -6.059 4.632 7.611 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.491 4.368 7.135 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.485 5.860 6.917 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.476 5.454 7.509 1.00 0.25 C ATOM 0 H ILE A 63 -5.371 2.157 9.014 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.194 3.186 6.274 1.00 0.19 H new ATOM 0 HB ILE A 63 -6.078 4.821 8.684 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.487 4.254 6.051 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.833 3.422 7.554 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -6.123 6.721 7.115 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.482 6.056 7.296 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -5.439 5.682 5.843 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.466 5.192 7.136 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.512 5.555 8.594 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -8.160 6.399 7.067 1.00 0.25 H new ATOM 895 N VAL A 64 -2.784 3.472 6.898 1.00 0.15 N ATOM 896 CA VAL A 64 -1.382 3.659 7.239 1.00 0.18 C ATOM 897 C VAL A 64 -0.625 4.314 6.085 1.00 0.15 C ATOM 898 O VAL A 64 -0.906 4.049 4.915 1.00 0.13 O ATOM 899 CB VAL A 64 -0.719 2.311 7.618 1.00 0.23 C ATOM 900 CG1 VAL A 64 -0.718 1.343 6.442 1.00 0.98 C ATOM 901 CG2 VAL A 64 0.694 2.525 8.145 1.00 1.00 C ATOM 0 H VAL A 64 -2.951 3.167 5.939 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.335 4.321 8.104 1.00 0.18 H new ATOM 0 HB VAL A 64 -1.314 1.865 8.415 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.246 0.407 6.741 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -1.744 1.148 6.130 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -0.163 1.780 5.612 1.00 0.98 H new ATOM 0 HG21 VAL A 64 1.136 1.563 8.403 1.00 1.00 H new ATOM 0 HG22 VAL A 64 1.299 3.008 7.378 1.00 1.00 H new ATOM 0 HG23 VAL A 64 0.660 3.158 9.032 1.00 1.00 H new ATOM 911 N GLU A 65 0.308 5.197 6.418 1.00 0.18 N ATOM 912 CA GLU A 65 1.123 5.857 5.412 1.00 0.16 C ATOM 913 C GLU A 65 2.397 5.064 5.154 1.00 0.13 C ATOM 914 O GLU A 65 3.079 4.637 6.090 1.00 0.15 O ATOM 915 CB GLU A 65 1.461 7.285 5.847 1.00 0.22 C ATOM 916 CG GLU A 65 2.212 8.078 4.790 1.00 0.33 C ATOM 917 CD GLU A 65 2.475 9.506 5.208 1.00 0.38 C ATOM 918 OE1 GLU A 65 3.620 9.825 5.588 1.00 0.67 O ATOM 919 OE2 GLU A 65 1.536 10.325 5.163 1.00 0.45 O ATOM 0 H GLU A 65 0.517 5.471 7.378 1.00 0.18 H new ATOM 0 HA GLU A 65 0.552 5.905 4.485 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.538 7.809 6.096 1.00 0.22 H new ATOM 0 HB3 GLU A 65 2.061 7.247 6.756 1.00 0.22 H new ATOM 0 HG2 GLU A 65 3.161 7.585 4.578 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.638 8.075 3.864 1.00 0.33 H new ATOM 926 N MET A 66 2.697 4.867 3.877 1.00 0.12 N ATOM 927 CA MET A 66 3.855 4.092 3.448 1.00 0.14 C ATOM 928 C MET A 66 5.153 4.804 3.822 1.00 0.13 C ATOM 929 O MET A 66 5.684 5.603 3.050 1.00 0.17 O ATOM 930 CB MET A 66 3.801 3.843 1.933 1.00 0.19 C ATOM 931 CG MET A 66 2.479 3.251 1.459 1.00 0.30 C ATOM 932 SD MET A 66 1.902 1.898 2.499 1.00 0.88 S ATOM 933 CE MET A 66 2.951 0.568 1.943 1.00 0.31 C ATOM 0 H MET A 66 2.143 5.241 3.107 1.00 0.12 H new ATOM 0 HA MET A 66 3.831 3.131 3.962 1.00 0.14 H new ATOM 0 HB2 MET A 66 3.976 4.784 1.412 1.00 0.19 H new ATOM 0 HB3 MET A 66 4.612 3.170 1.655 1.00 0.19 H new ATOM 0 HG2 MET A 66 1.722 4.035 1.439 1.00 0.30 H new ATOM 0 HG3 MET A 66 2.594 2.893 0.436 1.00 0.30 H new ATOM 0 HE1 MET A 66 2.949 -0.231 2.684 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.579 0.183 0.994 1.00 0.31 H new ATOM 0 HE3 MET A 66 3.968 0.938 1.811 1.00 0.31 H new ATOM 943 N THR A 67 5.645 4.503 5.014 1.00 0.13 N ATOM 944 CA THR A 67 6.823 5.152 5.566 1.00 0.14 C ATOM 945 C THR A 67 7.954 4.146 5.801 1.00 0.15 C ATOM 946 O THR A 67 7.923 3.044 5.256 1.00 0.16 O ATOM 947 CB THR A 67 6.449 5.857 6.881 1.00 0.19 C ATOM 948 OG1 THR A 67 5.491 5.059 7.590 1.00 0.29 O ATOM 949 CG2 THR A 67 5.869 7.237 6.613 1.00 0.29 C ATOM 0 H THR A 67 5.236 3.798 5.628 1.00 0.13 H new ATOM 0 HA THR A 67 7.183 5.889 4.848 1.00 0.14 H new ATOM 0 HB THR A 67 7.351 5.977 7.481 1.00 0.19 H new ATOM 0 HG1 THR A 67 4.639 5.064 7.106 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.613 7.714 7.559 1.00 0.29 H new ATOM 0 HG22 THR A 67 6.605 7.845 6.087 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.973 7.142 6.000 1.00 0.29 H new ATOM 957 N ASP A 68 8.944 4.520 6.608 1.00 0.18 N ATOM 958 CA ASP A 68 10.125 3.677 6.829 1.00 0.23 C ATOM 959 C ASP A 68 9.771 2.392 7.573 1.00 0.25 C ATOM 960 O ASP A 68 10.275 1.322 7.243 1.00 0.34 O ATOM 961 CB ASP A 68 11.203 4.444 7.602 1.00 0.32 C ATOM 962 CG ASP A 68 12.453 3.614 7.831 1.00 1.10 C ATOM 963 OD1 ASP A 68 13.288 3.517 6.907 1.00 2.13 O ATOM 964 OD2 ASP A 68 12.610 3.053 8.938 1.00 0.96 O ATOM 0 H ASP A 68 8.955 5.401 7.122 1.00 0.18 H new ATOM 0 HA ASP A 68 10.513 3.405 5.848 1.00 0.23 H new ATOM 0 HB2 ASP A 68 11.466 5.348 7.053 1.00 0.32 H new ATOM 0 HB3 ASP A 68 10.800 4.761 8.564 1.00 0.32 H new ATOM 969 N GLU A 69 8.901 2.498 8.572 1.00 0.29 N ATOM 970 CA GLU A 69 8.440 1.330 9.316 1.00 0.39 C ATOM 971 C GLU A 69 7.652 0.397 8.412 1.00 0.35 C ATOM 972 O GLU A 69 7.572 -0.813 8.641 1.00 0.49 O ATOM 973 CB GLU A 69 7.594 1.763 10.510 1.00 0.49 C ATOM 974 CG GLU A 69 8.420 2.288 11.668 1.00 0.96 C ATOM 975 CD GLU A 69 9.386 1.251 12.200 1.00 1.71 C ATOM 976 OE1 GLU A 69 10.530 1.183 11.699 1.00 2.51 O ATOM 977 OE2 GLU A 69 9.011 0.495 13.119 1.00 1.93 O ATOM 0 H GLU A 69 8.500 3.382 8.886 1.00 0.29 H new ATOM 0 HA GLU A 69 9.311 0.789 9.687 1.00 0.39 H new ATOM 0 HB2 GLU A 69 6.895 2.536 10.191 1.00 0.49 H new ATOM 0 HB3 GLU A 69 6.998 0.916 10.851 1.00 0.49 H new ATOM 0 HG2 GLU A 69 8.976 3.168 11.345 1.00 0.96 H new ATOM 0 HG3 GLU A 69 7.755 2.608 12.470 1.00 0.96 H new ATOM 984 N ILE A 70 7.076 0.981 7.387 1.00 0.21 N ATOM 985 CA ILE A 70 6.385 0.246 6.356 1.00 0.18 C ATOM 986 C ILE A 70 7.383 -0.416 5.409 1.00 0.18 C ATOM 987 O ILE A 70 7.324 -1.618 5.154 1.00 0.24 O ATOM 988 CB ILE A 70 5.462 1.202 5.581 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.106 1.313 6.274 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.294 0.759 4.148 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.170 0.155 5.984 1.00 0.23 C ATOM 0 H ILE A 70 7.075 1.991 7.245 1.00 0.21 H new ATOM 0 HA ILE A 70 5.785 -0.539 6.817 1.00 0.18 H new ATOM 0 HB ILE A 70 5.929 2.187 5.571 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.264 1.379 7.351 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.626 2.241 5.965 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.636 1.455 3.627 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.267 0.741 3.656 1.00 0.25 H new ATOM 0 HG23 ILE A 70 4.857 -0.239 4.125 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.229 0.307 6.512 1.00 0.23 H new ATOM 0 HD12 ILE A 70 2.980 0.100 4.912 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.628 -0.776 6.319 1.00 0.23 H new ATOM 1003 N TYR A 71 8.309 0.383 4.917 1.00 0.16 N ATOM 1004 CA TYR A 71 9.297 -0.078 3.960 1.00 0.17 C ATOM 1005 C TYR A 71 10.666 -0.166 4.622 1.00 0.27 C ATOM 1006 O TYR A 71 11.523 0.701 4.436 1.00 0.31 O ATOM 1007 CB TYR A 71 9.330 0.861 2.746 1.00 0.15 C ATOM 1008 CG TYR A 71 10.167 0.364 1.590 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.779 -0.882 1.610 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.335 1.150 0.467 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.534 -1.319 0.545 1.00 0.17 C ATOM 1012 CE2 TYR A 71 11.089 0.718 -0.603 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.687 -0.514 -0.559 1.00 0.15 C ATOM 1014 OH TYR A 71 12.442 -0.944 -1.620 1.00 0.21 O ATOM 0 H TYR A 71 8.398 1.368 5.168 1.00 0.16 H new ATOM 0 HA TYR A 71 9.024 -1.074 3.613 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.309 1.019 2.397 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.712 1.831 3.064 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.661 -1.518 2.475 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.866 2.122 0.426 1.00 0.13 H new ATOM 0 HE1 TYR A 71 12.004 -2.291 0.577 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.208 1.348 -1.472 1.00 0.14 H new ATOM 0 HH TYR A 71 13.085 -0.247 -1.868 1.00 0.21 H new