USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 480 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 21 THR OG1 : rot -167:sc= 0.144 USER MOD Set 1.2: A 38 TYR OH : rot 180:sc= 0.12 USER MOD Set 2.1: A 13 ASN : amide:sc= -0.396 X(o=-0.38,f=-0.12) USER MOD Set 2.2: A 60 THR OG1 : rot 180:sc= 0.0132 USER MOD Single : A 1 LEU N :NH3+ -117:sc= 0.156 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 115:sc= 0.606 USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= 0.0264 (180deg=0.00852) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 150:sc= -0.0359 USER MOD Single : A 18 LYS NZ :NH3+ 138:sc= 0.609 (180deg=-0.311) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -120:sc= -0.532 USER MOD Single : A 30 THR OG1 : rot 88:sc= 0.487 USER MOD Single : A 33 LYS NZ :NH3+ -162:sc= -0.0649 (180deg=-0.378) USER MOD Single : A 36 LYS NZ :NH3+ -156:sc= -0.057 (180deg=-1.26!) USER MOD Single : A 37 GLN : amide:sc= -0.368 K(o=-0.37,f=-1.2) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.0051) USER MOD Single : A 42 ASN : amide:sc= -1.29 K(o=-1.3,f=-0.19) USER MOD Single : A 49 THR OG1 : rot 85:sc= 0.206 USER MOD Single : A 50 TYR OH : rot 180:sc= -0.491 USER MOD Single : A 54 THR OG1 : rot 95:sc= 0.617 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 81:sc= 1.15 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0859 USER MOD Single : A 62 LYS NZ :NH3+ 166:sc= -0.0998 (180deg=-0.266) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -0.188 -1.206 2.037 1.00 2.07 N ATOM 2 CA LEU A 1 0.027 0.266 1.949 1.00 1.61 C ATOM 3 C LEU A 1 0.583 0.577 0.546 1.00 1.51 C ATOM 4 O LEU A 1 1.016 -0.312 -0.162 1.00 1.76 O ATOM 5 CB LEU A 1 1.037 0.698 3.062 1.00 1.36 C ATOM 6 CG LEU A 1 1.225 2.249 3.152 1.00 1.05 C ATOM 7 CD1 LEU A 1 -0.095 2.954 3.544 1.00 1.25 C ATOM 8 CD2 LEU A 1 2.287 2.587 4.219 1.00 1.10 C ATOM 0 H1 LEU A 1 -1.200 -1.401 2.174 1.00 2.07 H new ATOM 0 H2 LEU A 1 0.136 -1.657 1.158 1.00 2.07 H new ATOM 0 H3 LEU A 1 0.350 -1.588 2.841 1.00 2.07 H new ATOM 0 HA LEU A 1 -0.902 0.815 2.100 1.00 1.61 H new ATOM 0 HB2 LEU A 1 0.689 0.324 4.025 1.00 1.36 H new ATOM 0 HB3 LEU A 1 2.003 0.232 2.869 1.00 1.36 H new ATOM 0 HG LEU A 1 1.541 2.599 2.169 1.00 1.05 H new ATOM 0 HD11 LEU A 1 0.069 4.030 3.598 1.00 1.25 H new ATOM 0 HD12 LEU A 1 -0.858 2.741 2.795 1.00 1.25 H new ATOM 0 HD13 LEU A 1 -0.428 2.589 4.515 1.00 1.25 H new ATOM 0 HD21 LEU A 1 2.413 3.668 4.277 1.00 1.10 H new ATOM 0 HD22 LEU A 1 1.963 2.207 5.188 1.00 1.10 H new ATOM 0 HD23 LEU A 1 3.236 2.125 3.947 1.00 1.10 H new ATOM 22 N THR A 2 0.553 1.834 0.191 1.00 1.26 N ATOM 23 CA THR A 2 1.060 2.278 -1.140 1.00 1.29 C ATOM 24 C THR A 2 2.226 3.252 -0.887 1.00 0.99 C ATOM 25 O THR A 2 1.988 4.401 -0.570 1.00 1.24 O ATOM 26 CB THR A 2 -0.075 2.994 -1.915 1.00 1.57 C ATOM 27 OG1 THR A 2 -1.113 2.031 -2.058 1.00 1.89 O ATOM 28 CG2 THR A 2 0.334 3.304 -3.375 1.00 1.79 C ATOM 0 H THR A 2 0.192 2.585 0.779 1.00 1.26 H new ATOM 0 HA THR A 2 1.396 1.428 -1.734 1.00 1.29 H new ATOM 0 HB THR A 2 -0.336 3.910 -1.384 1.00 1.57 H new ATOM 0 HG1 THR A 2 -1.865 2.430 -2.543 1.00 1.89 H new ATOM 0 HG21 THR A 2 -0.489 3.806 -3.885 1.00 1.79 H new ATOM 0 HG22 THR A 2 1.211 3.951 -3.378 1.00 1.79 H new ATOM 0 HG23 THR A 2 0.568 2.374 -3.893 1.00 1.79 H new ATOM 36 N PRO A 3 3.452 2.788 -1.014 1.00 0.80 N ATOM 37 CA PRO A 3 4.661 3.626 -0.798 1.00 0.81 C ATOM 38 C PRO A 3 4.907 4.482 -2.056 1.00 0.91 C ATOM 39 O PRO A 3 5.873 4.300 -2.771 1.00 1.27 O ATOM 40 CB PRO A 3 5.743 2.595 -0.506 1.00 1.20 C ATOM 41 CG PRO A 3 5.361 1.455 -1.486 1.00 1.28 C ATOM 42 CD PRO A 3 3.821 1.386 -1.374 1.00 1.15 C ATOM 0 HA PRO A 3 4.601 4.350 0.015 1.00 0.81 H new ATOM 0 HB2 PRO A 3 6.743 2.984 -0.700 1.00 1.20 H new ATOM 0 HB3 PRO A 3 5.725 2.265 0.533 1.00 1.20 H new ATOM 0 HG2 PRO A 3 5.680 1.677 -2.504 1.00 1.28 H new ATOM 0 HG3 PRO A 3 5.827 0.511 -1.205 1.00 1.28 H new ATOM 0 HD2 PRO A 3 3.361 1.075 -2.312 1.00 1.15 H new ATOM 0 HD3 PRO A 3 3.502 0.675 -0.611 1.00 1.15 H new ATOM 50 N ALA A 4 3.995 5.397 -2.271 1.00 1.01 N ATOM 51 CA ALA A 4 4.066 6.317 -3.443 1.00 1.46 C ATOM 52 C ALA A 4 4.481 7.707 -2.956 1.00 1.47 C ATOM 53 O ALA A 4 4.191 8.082 -1.836 1.00 1.85 O ATOM 54 CB ALA A 4 2.684 6.386 -4.107 1.00 1.76 C ATOM 0 H ALA A 4 3.186 5.546 -1.668 1.00 1.01 H new ATOM 0 HA ALA A 4 4.796 5.954 -4.167 1.00 1.46 H new ATOM 0 HB1 ALA A 4 2.726 7.057 -4.965 1.00 1.76 H new ATOM 0 HB2 ALA A 4 2.389 5.390 -4.438 1.00 1.76 H new ATOM 0 HB3 ALA A 4 1.954 6.760 -3.389 1.00 1.76 H new ATOM 60 N VAL A 5 5.141 8.426 -3.826 1.00 1.20 N ATOM 61 CA VAL A 5 5.608 9.804 -3.485 1.00 1.16 C ATOM 62 C VAL A 5 4.579 10.733 -4.125 1.00 0.97 C ATOM 63 O VAL A 5 4.473 10.835 -5.332 1.00 1.07 O ATOM 64 CB VAL A 5 7.027 10.023 -4.077 1.00 1.22 C ATOM 65 CG1 VAL A 5 7.533 11.443 -3.717 1.00 1.26 C ATOM 66 CG2 VAL A 5 7.995 8.981 -3.464 1.00 1.47 C ATOM 0 H VAL A 5 5.379 8.115 -4.768 1.00 1.20 H new ATOM 0 HA VAL A 5 5.684 9.984 -2.413 1.00 1.16 H new ATOM 0 HB VAL A 5 6.986 9.913 -5.161 1.00 1.22 H new ATOM 0 HG11 VAL A 5 8.529 11.591 -4.135 1.00 1.26 H new ATOM 0 HG12 VAL A 5 6.852 12.187 -4.130 1.00 1.26 H new ATOM 0 HG13 VAL A 5 7.575 11.551 -2.633 1.00 1.26 H new ATOM 0 HG21 VAL A 5 8.994 9.127 -3.874 1.00 1.47 H new ATOM 0 HG22 VAL A 5 8.025 9.105 -2.382 1.00 1.47 H new ATOM 0 HG23 VAL A 5 7.648 7.976 -3.704 1.00 1.47 H new ATOM 76 N THR A 6 3.854 11.377 -3.251 1.00 0.75 N ATOM 77 CA THR A 6 2.779 12.331 -3.661 1.00 0.63 C ATOM 78 C THR A 6 3.009 13.684 -2.988 1.00 0.52 C ATOM 79 O THR A 6 3.786 13.779 -2.057 1.00 0.62 O ATOM 80 CB THR A 6 1.439 11.705 -3.231 1.00 0.88 C ATOM 81 OG1 THR A 6 1.401 10.455 -3.907 1.00 0.96 O ATOM 82 CG2 THR A 6 0.207 12.457 -3.763 1.00 1.14 C ATOM 0 H THR A 6 3.964 11.280 -2.242 1.00 0.75 H new ATOM 0 HA THR A 6 2.779 12.504 -4.737 1.00 0.63 H new ATOM 0 HB THR A 6 1.397 11.689 -2.142 1.00 0.88 H new ATOM 0 HG1 THR A 6 0.570 9.987 -3.683 1.00 0.96 H new ATOM 0 HG21 THR A 6 -0.700 11.959 -3.420 1.00 1.14 H new ATOM 0 HG22 THR A 6 0.219 13.483 -3.394 1.00 1.14 H new ATOM 0 HG23 THR A 6 0.227 12.463 -4.853 1.00 1.14 H new ATOM 90 N THR A 7 2.321 14.685 -3.475 1.00 0.43 N ATOM 91 CA THR A 7 2.459 16.055 -2.897 1.00 0.36 C ATOM 92 C THR A 7 1.117 16.411 -2.261 1.00 0.29 C ATOM 93 O THR A 7 0.069 16.050 -2.765 1.00 0.41 O ATOM 94 CB THR A 7 2.816 17.042 -4.032 1.00 0.41 C ATOM 95 OG1 THR A 7 4.053 16.552 -4.540 1.00 0.54 O ATOM 96 CG2 THR A 7 3.193 18.435 -3.480 1.00 0.47 C ATOM 0 H THR A 7 1.666 14.611 -4.253 1.00 0.43 H new ATOM 0 HA THR A 7 3.248 16.104 -2.146 1.00 0.36 H new ATOM 0 HB THR A 7 1.981 17.119 -4.728 1.00 0.41 H new ATOM 0 HG1 THR A 7 4.355 17.126 -5.275 1.00 0.54 H new ATOM 0 HG21 THR A 7 3.437 19.100 -4.308 1.00 0.47 H new ATOM 0 HG22 THR A 7 2.352 18.845 -2.921 1.00 0.47 H new ATOM 0 HG23 THR A 7 4.056 18.344 -2.821 1.00 0.47 H new ATOM 104 N TYR A 8 1.206 17.111 -1.161 1.00 0.22 N ATOM 105 CA TYR A 8 -0.013 17.535 -0.421 1.00 0.23 C ATOM 106 C TYR A 8 0.096 19.018 -0.097 1.00 0.21 C ATOM 107 O TYR A 8 1.157 19.598 -0.235 1.00 0.31 O ATOM 108 CB TYR A 8 -0.103 16.715 0.839 1.00 0.29 C ATOM 109 CG TYR A 8 -1.555 16.604 1.280 1.00 0.36 C ATOM 110 CD1 TYR A 8 -2.427 15.833 0.534 1.00 0.50 C ATOM 111 CD2 TYR A 8 -2.021 17.253 2.402 1.00 0.42 C ATOM 112 CE1 TYR A 8 -3.743 15.718 0.906 1.00 0.63 C ATOM 113 CE2 TYR A 8 -3.341 17.134 2.768 1.00 0.52 C ATOM 114 CZ TYR A 8 -4.211 16.367 2.023 1.00 0.61 C ATOM 115 OH TYR A 8 -5.537 16.249 2.375 1.00 0.79 O ATOM 0 H TYR A 8 2.086 17.410 -0.740 1.00 0.22 H new ATOM 0 HA TYR A 8 -0.912 17.378 -1.018 1.00 0.23 H new ATOM 0 HB2 TYR A 8 0.311 15.722 0.667 1.00 0.29 H new ATOM 0 HB3 TYR A 8 0.492 17.177 1.627 1.00 0.29 H new ATOM 0 HD1 TYR A 8 -2.071 15.318 -0.346 1.00 0.50 H new ATOM 0 HD2 TYR A 8 -1.349 17.856 2.995 1.00 0.42 H new ATOM 0 HE1 TYR A 8 -4.416 15.113 0.316 1.00 0.63 H new ATOM 0 HE2 TYR A 8 -3.700 17.647 3.648 1.00 0.52 H new ATOM 0 HH TYR A 8 -5.608 15.775 3.230 1.00 0.79 H new ATOM 125 N LYS A 9 -1.002 19.574 0.344 1.00 0.21 N ATOM 126 CA LYS A 9 -1.006 21.037 0.684 1.00 0.21 C ATOM 127 C LYS A 9 -1.421 21.306 2.130 1.00 0.23 C ATOM 128 O LYS A 9 -2.150 20.536 2.721 1.00 0.31 O ATOM 129 CB LYS A 9 -1.973 21.772 -0.266 1.00 0.30 C ATOM 130 CG LYS A 9 -1.590 21.483 -1.743 1.00 0.34 C ATOM 131 CD LYS A 9 -2.438 22.347 -2.707 1.00 0.46 C ATOM 132 CE LYS A 9 -2.015 23.830 -2.620 1.00 0.52 C ATOM 133 NZ LYS A 9 -2.849 24.648 -3.544 1.00 0.72 N ATOM 0 H LYS A 9 -1.889 19.089 0.484 1.00 0.21 H new ATOM 0 HA LYS A 9 0.014 21.403 0.566 1.00 0.21 H new ATOM 0 HB2 LYS A 9 -2.997 21.449 -0.077 1.00 0.30 H new ATOM 0 HB3 LYS A 9 -1.937 22.845 -0.076 1.00 0.30 H new ATOM 0 HG2 LYS A 9 -0.531 21.691 -1.897 1.00 0.34 H new ATOM 0 HG3 LYS A 9 -1.743 20.427 -1.964 1.00 0.34 H new ATOM 0 HD2 LYS A 9 -2.317 21.988 -3.729 1.00 0.46 H new ATOM 0 HD3 LYS A 9 -3.495 22.249 -2.458 1.00 0.46 H new ATOM 0 HE2 LYS A 9 -2.128 24.191 -1.598 1.00 0.52 H new ATOM 0 HE3 LYS A 9 -0.961 23.933 -2.879 1.00 0.52 H new ATOM 0 HZ1 LYS A 9 -2.746 25.655 -3.305 1.00 0.72 H new ATOM 0 HZ2 LYS A 9 -2.538 24.491 -4.524 1.00 0.72 H new ATOM 0 HZ3 LYS A 9 -3.847 24.370 -3.449 1.00 0.72 H new ATOM 147 N LEU A 10 -0.923 22.404 2.641 1.00 0.21 N ATOM 148 CA LEU A 10 -1.215 22.848 4.044 1.00 0.26 C ATOM 149 C LEU A 10 -1.566 24.342 4.141 1.00 0.27 C ATOM 150 O LEU A 10 -0.950 25.146 3.478 1.00 0.34 O ATOM 151 CB LEU A 10 0.040 22.568 4.904 1.00 0.32 C ATOM 152 CG LEU A 10 0.049 23.337 6.265 1.00 0.38 C ATOM 153 CD1 LEU A 10 -1.034 22.775 7.185 1.00 0.46 C ATOM 154 CD2 LEU A 10 1.437 23.248 6.925 1.00 0.44 C ATOM 0 H LEU A 10 -0.305 23.033 2.128 1.00 0.21 H new ATOM 0 HA LEU A 10 -2.085 22.295 4.398 1.00 0.26 H new ATOM 0 HB2 LEU A 10 0.105 21.498 5.100 1.00 0.32 H new ATOM 0 HB3 LEU A 10 0.929 22.842 4.335 1.00 0.32 H new ATOM 0 HG LEU A 10 -0.166 24.390 6.081 1.00 0.38 H new ATOM 0 HD11 LEU A 10 -1.023 23.315 8.132 1.00 0.46 H new ATOM 0 HD12 LEU A 10 -2.009 22.891 6.712 1.00 0.46 H new ATOM 0 HD13 LEU A 10 -0.843 21.718 7.368 1.00 0.46 H new ATOM 0 HD21 LEU A 10 1.425 23.789 7.871 1.00 0.44 H new ATOM 0 HD22 LEU A 10 1.687 22.203 7.107 1.00 0.44 H new ATOM 0 HD23 LEU A 10 2.183 23.689 6.264 1.00 0.44 H new ATOM 166 N VAL A 11 -2.533 24.661 4.964 1.00 0.30 N ATOM 167 CA VAL A 11 -2.956 26.087 5.163 1.00 0.30 C ATOM 168 C VAL A 11 -2.799 26.340 6.661 1.00 0.30 C ATOM 169 O VAL A 11 -2.995 25.457 7.475 1.00 0.31 O ATOM 170 CB VAL A 11 -4.422 26.297 4.806 1.00 0.37 C ATOM 171 CG1 VAL A 11 -4.797 27.801 4.916 1.00 0.50 C ATOM 172 CG2 VAL A 11 -4.642 25.870 3.354 1.00 0.61 C ATOM 0 H VAL A 11 -3.058 23.984 5.517 1.00 0.30 H new ATOM 0 HA VAL A 11 -2.363 26.751 4.533 1.00 0.30 H new ATOM 0 HB VAL A 11 -5.035 25.712 5.491 1.00 0.37 H new ATOM 0 HG11 VAL A 11 -5.848 27.934 4.658 1.00 0.50 H new ATOM 0 HG12 VAL A 11 -4.628 28.144 5.937 1.00 0.50 H new ATOM 0 HG13 VAL A 11 -4.179 28.381 4.231 1.00 0.50 H new ATOM 0 HG21 VAL A 11 -5.689 26.016 3.086 1.00 0.61 H new ATOM 0 HG22 VAL A 11 -4.013 26.472 2.698 1.00 0.61 H new ATOM 0 HG23 VAL A 11 -4.382 24.818 3.241 1.00 0.61 H new ATOM 182 N ILE A 12 -2.456 27.553 6.980 1.00 0.32 N ATOM 183 CA ILE A 12 -2.271 27.928 8.410 1.00 0.35 C ATOM 184 C ILE A 12 -3.291 29.040 8.690 1.00 0.35 C ATOM 185 O ILE A 12 -3.479 29.919 7.873 1.00 0.46 O ATOM 186 CB ILE A 12 -0.814 28.431 8.602 1.00 0.41 C ATOM 187 CG1 ILE A 12 0.157 27.290 8.127 1.00 0.40 C ATOM 188 CG2 ILE A 12 -0.580 28.877 10.075 1.00 0.49 C ATOM 189 CD1 ILE A 12 1.553 27.371 8.764 1.00 0.52 C ATOM 0 H ILE A 12 -2.295 28.306 6.311 1.00 0.32 H new ATOM 0 HA ILE A 12 -2.427 27.094 9.094 1.00 0.35 H new ATOM 0 HB ILE A 12 -0.617 29.317 7.998 1.00 0.41 H new ATOM 0 HG12 ILE A 12 -0.287 26.323 8.365 1.00 0.40 H new ATOM 0 HG13 ILE A 12 0.257 27.337 7.043 1.00 0.40 H new ATOM 0 HG21 ILE A 12 0.446 29.226 10.191 1.00 0.49 H new ATOM 0 HG22 ILE A 12 -1.268 29.684 10.324 1.00 0.49 H new ATOM 0 HG23 ILE A 12 -0.753 28.033 10.743 1.00 0.49 H new ATOM 0 HD11 ILE A 12 2.171 26.554 8.392 1.00 0.52 H new ATOM 0 HD12 ILE A 12 2.016 28.323 8.505 1.00 0.52 H new ATOM 0 HD13 ILE A 12 1.464 27.294 9.848 1.00 0.52 H new ATOM 201 N ASN A 13 -3.916 28.957 9.834 1.00 0.35 N ATOM 202 CA ASN A 13 -4.940 29.965 10.254 1.00 0.37 C ATOM 203 C ASN A 13 -4.643 30.360 11.710 1.00 0.34 C ATOM 204 O ASN A 13 -5.382 30.019 12.617 1.00 0.36 O ATOM 205 CB ASN A 13 -6.343 29.327 10.123 1.00 0.39 C ATOM 206 CG ASN A 13 -6.544 28.753 8.715 1.00 0.48 C ATOM 207 OD1 ASN A 13 -6.441 29.439 7.717 1.00 0.63 O ATOM 208 ND2 ASN A 13 -6.832 27.486 8.609 1.00 0.52 N ATOM 0 H ASN A 13 -3.757 28.214 10.514 1.00 0.35 H new ATOM 0 HA ASN A 13 -4.908 30.857 9.628 1.00 0.37 H new ATOM 0 HB2 ASN A 13 -6.460 28.536 10.864 1.00 0.39 H new ATOM 0 HB3 ASN A 13 -7.109 30.074 10.330 1.00 0.39 H new ATOM 0 HD21 ASN A 13 -6.971 27.070 7.688 1.00 0.52 H new ATOM 0 HD22 ASN A 13 -6.918 26.911 9.447 1.00 0.52 H new ATOM 215 N GLY A 14 -3.557 31.070 11.886 1.00 0.36 N ATOM 216 CA GLY A 14 -3.141 31.524 13.252 1.00 0.42 C ATOM 217 C GLY A 14 -3.129 33.045 13.353 1.00 0.36 C ATOM 218 O GLY A 14 -3.651 33.735 12.501 1.00 0.40 O ATOM 0 H GLY A 14 -2.932 31.359 11.133 1.00 0.36 H new ATOM 0 HA2 GLY A 14 -3.823 31.114 13.997 1.00 0.42 H new ATOM 0 HA3 GLY A 14 -2.149 31.135 13.480 1.00 0.42 H new ATOM 222 N LYS A 15 -2.527 33.532 14.407 1.00 0.40 N ATOM 223 CA LYS A 15 -2.447 35.013 14.616 1.00 0.40 C ATOM 224 C LYS A 15 -1.007 35.445 14.292 1.00 0.39 C ATOM 225 O LYS A 15 -0.459 36.365 14.870 1.00 0.52 O ATOM 226 CB LYS A 15 -2.807 35.327 16.090 1.00 0.57 C ATOM 227 CG LYS A 15 -4.258 34.880 16.427 1.00 0.66 C ATOM 228 CD LYS A 15 -5.291 35.707 15.622 1.00 0.77 C ATOM 229 CE LYS A 15 -6.717 35.302 16.041 1.00 0.98 C ATOM 230 NZ LYS A 15 -7.714 36.112 15.285 1.00 1.33 N ATOM 0 H LYS A 15 -2.086 32.969 15.134 1.00 0.40 H new ATOM 0 HA LYS A 15 -3.142 35.553 13.973 1.00 0.40 H new ATOM 0 HB2 LYS A 15 -2.105 34.821 16.753 1.00 0.57 H new ATOM 0 HB3 LYS A 15 -2.703 36.397 16.272 1.00 0.57 H new ATOM 0 HG2 LYS A 15 -4.378 33.821 16.201 1.00 0.66 H new ATOM 0 HG3 LYS A 15 -4.442 35.001 17.495 1.00 0.66 H new ATOM 0 HD2 LYS A 15 -5.137 36.771 15.800 1.00 0.77 H new ATOM 0 HD3 LYS A 15 -5.153 35.539 14.554 1.00 0.77 H new ATOM 0 HE2 LYS A 15 -6.875 34.241 15.848 1.00 0.98 H new ATOM 0 HE3 LYS A 15 -6.848 35.454 17.112 1.00 0.98 H new ATOM 0 HZ1 LYS A 15 -8.675 35.835 15.571 1.00 1.33 H new ATOM 0 HZ2 LYS A 15 -7.569 37.121 15.490 1.00 1.33 H new ATOM 0 HZ3 LYS A 15 -7.595 35.946 14.265 1.00 1.33 H new ATOM 244 N THR A 16 -0.457 34.727 13.345 1.00 0.35 N ATOM 245 CA THR A 16 0.931 34.958 12.852 1.00 0.39 C ATOM 246 C THR A 16 0.851 35.011 11.322 1.00 0.41 C ATOM 247 O THR A 16 1.194 36.004 10.712 1.00 0.53 O ATOM 248 CB THR A 16 1.851 33.791 13.342 1.00 0.49 C ATOM 249 OG1 THR A 16 1.247 32.574 12.921 1.00 0.65 O ATOM 250 CG2 THR A 16 1.842 33.687 14.879 1.00 0.71 C ATOM 0 H THR A 16 -0.937 33.959 12.876 1.00 0.35 H new ATOM 0 HA THR A 16 1.355 35.887 13.232 1.00 0.39 H new ATOM 0 HB THR A 16 2.856 33.966 12.958 1.00 0.49 H new ATOM 0 HG1 THR A 16 1.942 31.902 12.762 1.00 0.65 H new ATOM 0 HG21 THR A 16 2.490 32.868 15.192 1.00 0.71 H new ATOM 0 HG22 THR A 16 2.204 34.621 15.309 1.00 0.71 H new ATOM 0 HG23 THR A 16 0.826 33.499 15.225 1.00 0.71 H new ATOM 258 N LEU A 17 0.391 33.918 10.767 1.00 0.41 N ATOM 259 CA LEU A 17 0.239 33.780 9.289 1.00 0.44 C ATOM 260 C LEU A 17 -1.120 33.154 8.908 1.00 0.41 C ATOM 261 O LEU A 17 -1.655 32.322 9.618 1.00 0.50 O ATOM 262 CB LEU A 17 1.415 32.906 8.790 1.00 0.54 C ATOM 263 CG LEU A 17 1.382 32.670 7.253 1.00 0.68 C ATOM 264 CD1 LEU A 17 1.598 33.994 6.484 1.00 0.78 C ATOM 265 CD2 LEU A 17 2.484 31.658 6.881 1.00 0.86 C ATOM 0 H LEU A 17 0.107 33.093 11.295 1.00 0.41 H new ATOM 0 HA LEU A 17 0.260 34.762 8.817 1.00 0.44 H new ATOM 0 HB2 LEU A 17 2.357 33.384 9.059 1.00 0.54 H new ATOM 0 HB3 LEU A 17 1.389 31.944 9.301 1.00 0.54 H new ATOM 0 HG LEU A 17 0.404 32.277 6.974 1.00 0.68 H new ATOM 0 HD11 LEU A 17 1.570 33.801 5.412 1.00 0.78 H new ATOM 0 HD12 LEU A 17 0.810 34.700 6.746 1.00 0.78 H new ATOM 0 HD13 LEU A 17 2.567 34.416 6.752 1.00 0.78 H new ATOM 0 HD21 LEU A 17 2.470 31.485 5.805 1.00 0.86 H new ATOM 0 HD22 LEU A 17 3.456 32.055 7.172 1.00 0.86 H new ATOM 0 HD23 LEU A 17 2.305 30.718 7.402 1.00 0.86 H new ATOM 277 N LYS A 18 -1.626 33.598 7.785 1.00 0.35 N ATOM 278 CA LYS A 18 -2.931 33.102 7.241 1.00 0.36 C ATOM 279 C LYS A 18 -2.695 32.871 5.741 1.00 0.38 C ATOM 280 O LYS A 18 -3.334 33.462 4.891 1.00 0.50 O ATOM 281 CB LYS A 18 -4.055 34.154 7.459 1.00 0.42 C ATOM 282 CG LYS A 18 -4.379 34.283 8.962 1.00 0.50 C ATOM 283 CD LYS A 18 -5.731 35.027 9.123 1.00 0.83 C ATOM 284 CE LYS A 18 -6.071 35.147 10.616 1.00 1.15 C ATOM 285 NZ LYS A 18 -5.071 36.014 11.298 1.00 1.35 N ATOM 0 H LYS A 18 -1.176 34.305 7.204 1.00 0.35 H new ATOM 0 HA LYS A 18 -3.252 32.190 7.745 1.00 0.36 H new ATOM 0 HB2 LYS A 18 -3.741 35.120 7.063 1.00 0.42 H new ATOM 0 HB3 LYS A 18 -4.950 33.860 6.910 1.00 0.42 H new ATOM 0 HG2 LYS A 18 -4.435 33.296 9.422 1.00 0.50 H new ATOM 0 HG3 LYS A 18 -3.586 34.828 9.473 1.00 0.50 H new ATOM 0 HD2 LYS A 18 -5.670 36.017 8.672 1.00 0.83 H new ATOM 0 HD3 LYS A 18 -6.521 34.487 8.601 1.00 0.83 H new ATOM 0 HE2 LYS A 18 -7.070 35.565 10.737 1.00 1.15 H new ATOM 0 HE3 LYS A 18 -6.081 34.159 11.076 1.00 1.15 H new ATOM 0 HZ1 LYS A 18 -5.558 36.649 11.963 1.00 1.35 H new ATOM 0 HZ2 LYS A 18 -4.395 35.420 11.819 1.00 1.35 H new ATOM 0 HZ3 LYS A 18 -4.561 36.579 10.590 1.00 1.35 H new ATOM 299 N GLY A 19 -1.759 31.994 5.478 1.00 0.36 N ATOM 300 CA GLY A 19 -1.383 31.643 4.074 1.00 0.41 C ATOM 301 C GLY A 19 -1.278 30.133 3.932 1.00 0.36 C ATOM 302 O GLY A 19 -1.640 29.407 4.838 1.00 0.48 O ATOM 0 H GLY A 19 -1.229 31.496 6.193 1.00 0.36 H new ATOM 0 HA2 GLY A 19 -2.128 32.032 3.380 1.00 0.41 H new ATOM 0 HA3 GLY A 19 -0.432 32.109 3.815 1.00 0.41 H new ATOM 306 N GLU A 20 -0.792 29.710 2.793 1.00 0.38 N ATOM 307 CA GLU A 20 -0.639 28.249 2.545 1.00 0.34 C ATOM 308 C GLU A 20 0.771 27.932 2.043 1.00 0.28 C ATOM 309 O GLU A 20 1.455 28.754 1.468 1.00 0.33 O ATOM 310 CB GLU A 20 -1.715 27.808 1.508 1.00 0.46 C ATOM 311 CG GLU A 20 -1.439 28.348 0.073 1.00 0.49 C ATOM 312 CD GLU A 20 -0.842 27.235 -0.827 1.00 0.54 C ATOM 313 OE1 GLU A 20 0.251 26.780 -0.529 1.00 0.58 O ATOM 314 OE2 GLU A 20 -1.527 26.893 -1.778 1.00 0.87 O ATOM 0 H GLU A 20 -0.496 30.314 2.026 1.00 0.38 H new ATOM 0 HA GLU A 20 -0.783 27.698 3.474 1.00 0.34 H new ATOM 0 HB2 GLU A 20 -1.757 26.719 1.478 1.00 0.46 H new ATOM 0 HB3 GLU A 20 -2.694 28.156 1.839 1.00 0.46 H new ATOM 0 HG2 GLU A 20 -2.365 28.719 -0.366 1.00 0.49 H new ATOM 0 HG3 GLU A 20 -0.750 29.191 0.123 1.00 0.49 H new ATOM 321 N THR A 21 1.134 26.710 2.303 1.00 0.26 N ATOM 322 CA THR A 21 2.457 26.141 1.916 1.00 0.29 C ATOM 323 C THR A 21 2.124 24.705 1.490 1.00 0.26 C ATOM 324 O THR A 21 1.001 24.257 1.615 1.00 0.34 O ATOM 325 CB THR A 21 3.430 26.115 3.130 1.00 0.37 C ATOM 326 OG1 THR A 21 3.331 27.378 3.783 1.00 0.50 O ATOM 327 CG2 THR A 21 4.904 26.097 2.677 1.00 0.52 C ATOM 0 H THR A 21 0.535 26.047 2.795 1.00 0.26 H new ATOM 0 HA THR A 21 2.947 26.725 1.137 1.00 0.29 H new ATOM 0 HB THR A 21 3.175 25.243 3.732 1.00 0.37 H new ATOM 0 HG1 THR A 21 4.073 27.478 4.416 1.00 0.50 H new ATOM 0 HG21 THR A 21 5.553 26.079 3.552 1.00 0.52 H new ATOM 0 HG22 THR A 21 5.088 25.210 2.071 1.00 0.52 H new ATOM 0 HG23 THR A 21 5.114 26.989 2.087 1.00 0.52 H new ATOM 335 N THR A 22 3.104 24.011 0.992 1.00 0.31 N ATOM 336 CA THR A 22 2.882 22.592 0.552 1.00 0.29 C ATOM 337 C THR A 22 4.122 21.751 0.901 1.00 0.31 C ATOM 338 O THR A 22 5.154 22.290 1.252 1.00 0.45 O ATOM 339 CB THR A 22 2.647 22.543 -0.982 1.00 0.36 C ATOM 340 OG1 THR A 22 3.839 23.061 -1.555 1.00 0.45 O ATOM 341 CG2 THR A 22 1.561 23.535 -1.447 1.00 0.40 C ATOM 0 H THR A 22 4.055 24.358 0.867 1.00 0.31 H new ATOM 0 HA THR A 22 2.006 22.192 1.063 1.00 0.29 H new ATOM 0 HB THR A 22 2.367 21.527 -1.259 1.00 0.36 H new ATOM 0 HG1 THR A 22 3.761 23.058 -2.532 1.00 0.45 H new ATOM 0 HG21 THR A 22 1.437 23.459 -2.527 1.00 0.40 H new ATOM 0 HG22 THR A 22 0.617 23.298 -0.956 1.00 0.40 H new ATOM 0 HG23 THR A 22 1.860 24.550 -1.187 1.00 0.40 H new ATOM 349 N THR A 23 3.977 20.455 0.795 1.00 0.28 N ATOM 350 CA THR A 23 5.118 19.529 1.102 1.00 0.31 C ATOM 351 C THR A 23 4.924 18.216 0.337 1.00 0.34 C ATOM 352 O THR A 23 3.891 17.991 -0.263 1.00 0.37 O ATOM 353 CB THR A 23 5.184 19.247 2.645 1.00 0.36 C ATOM 354 OG1 THR A 23 6.495 18.718 2.817 1.00 0.44 O ATOM 355 CG2 THR A 23 4.266 18.080 3.120 1.00 0.43 C ATOM 0 H THR A 23 3.114 19.992 0.508 1.00 0.28 H new ATOM 0 HA THR A 23 6.054 19.994 0.793 1.00 0.31 H new ATOM 0 HB THR A 23 4.905 20.153 3.182 1.00 0.36 H new ATOM 0 HG1 THR A 23 6.436 17.813 3.188 1.00 0.44 H new ATOM 0 HG21 THR A 23 4.370 17.950 4.197 1.00 0.43 H new ATOM 0 HG22 THR A 23 3.228 18.313 2.881 1.00 0.43 H new ATOM 0 HG23 THR A 23 4.557 17.159 2.614 1.00 0.43 H new ATOM 363 N GLU A 24 5.931 17.385 0.402 1.00 0.38 N ATOM 364 CA GLU A 24 5.882 16.062 -0.289 1.00 0.45 C ATOM 365 C GLU A 24 5.844 15.013 0.825 1.00 0.44 C ATOM 366 O GLU A 24 6.394 15.219 1.891 1.00 0.51 O ATOM 367 CB GLU A 24 7.150 15.904 -1.187 1.00 0.49 C ATOM 368 CG GLU A 24 8.473 15.826 -0.358 1.00 0.63 C ATOM 369 CD GLU A 24 8.692 14.454 0.336 1.00 1.04 C ATOM 370 OE1 GLU A 24 8.128 13.466 -0.112 1.00 1.17 O ATOM 371 OE2 GLU A 24 9.441 14.477 1.299 1.00 1.39 O ATOM 0 H GLU A 24 6.796 17.569 0.911 1.00 0.38 H new ATOM 0 HA GLU A 24 5.014 15.957 -0.940 1.00 0.45 H new ATOM 0 HB2 GLU A 24 7.052 15.002 -1.791 1.00 0.49 H new ATOM 0 HB3 GLU A 24 7.208 16.746 -1.877 1.00 0.49 H new ATOM 0 HG2 GLU A 24 9.317 16.029 -1.017 1.00 0.63 H new ATOM 0 HG3 GLU A 24 8.464 16.610 0.400 1.00 0.63 H new ATOM 378 N ALA A 25 5.186 13.922 0.541 1.00 0.48 N ATOM 379 CA ALA A 25 5.073 12.819 1.541 1.00 0.54 C ATOM 380 C ALA A 25 4.959 11.445 0.877 1.00 0.62 C ATOM 381 O ALA A 25 4.800 11.333 -0.325 1.00 0.75 O ATOM 382 CB ALA A 25 3.840 13.092 2.404 1.00 0.60 C ATOM 0 H ALA A 25 4.718 13.745 -0.348 1.00 0.48 H new ATOM 0 HA ALA A 25 5.978 12.797 2.148 1.00 0.54 H new ATOM 0 HB1 ALA A 25 3.732 12.300 3.145 1.00 0.60 H new ATOM 0 HB2 ALA A 25 3.955 14.050 2.911 1.00 0.60 H new ATOM 0 HB3 ALA A 25 2.952 13.120 1.772 1.00 0.60 H new ATOM 388 N VAL A 26 5.032 10.439 1.712 1.00 0.62 N ATOM 389 CA VAL A 26 4.933 9.024 1.255 1.00 0.75 C ATOM 390 C VAL A 26 3.483 8.672 1.590 1.00 0.75 C ATOM 391 O VAL A 26 2.704 8.342 0.717 1.00 0.90 O ATOM 392 CB VAL A 26 5.939 8.161 2.060 1.00 0.78 C ATOM 393 CG1 VAL A 26 5.761 6.665 1.719 1.00 0.97 C ATOM 394 CG2 VAL A 26 7.382 8.598 1.725 1.00 0.95 C ATOM 0 H VAL A 26 5.160 10.546 2.718 1.00 0.62 H new ATOM 0 HA VAL A 26 5.168 8.860 0.203 1.00 0.75 H new ATOM 0 HB VAL A 26 5.750 8.304 3.124 1.00 0.78 H new ATOM 0 HG11 VAL A 26 6.475 6.074 2.293 1.00 0.97 H new ATOM 0 HG12 VAL A 26 4.747 6.353 1.969 1.00 0.97 H new ATOM 0 HG13 VAL A 26 5.935 6.511 0.654 1.00 0.97 H new ATOM 0 HG21 VAL A 26 8.087 7.990 2.292 1.00 0.95 H new ATOM 0 HG22 VAL A 26 7.564 8.465 0.659 1.00 0.95 H new ATOM 0 HG23 VAL A 26 7.515 9.647 1.988 1.00 0.95 H new ATOM 404 N ASP A 27 3.190 8.763 2.862 1.00 0.66 N ATOM 405 CA ASP A 27 1.818 8.468 3.376 1.00 0.72 C ATOM 406 C ASP A 27 1.373 9.609 4.309 1.00 0.62 C ATOM 407 O ASP A 27 2.119 10.539 4.563 1.00 0.53 O ATOM 408 CB ASP A 27 1.838 7.107 4.138 1.00 0.80 C ATOM 409 CG ASP A 27 2.777 7.072 5.366 1.00 0.74 C ATOM 410 OD1 ASP A 27 3.432 8.063 5.642 1.00 0.62 O ATOM 411 OD2 ASP A 27 2.785 6.016 5.975 1.00 0.95 O ATOM 0 H ASP A 27 3.859 9.036 3.582 1.00 0.66 H new ATOM 0 HA ASP A 27 1.111 8.395 2.549 1.00 0.72 H new ATOM 0 HB2 ASP A 27 0.825 6.873 4.465 1.00 0.80 H new ATOM 0 HB3 ASP A 27 2.138 6.321 3.445 1.00 0.80 H new ATOM 416 N ALA A 28 0.159 9.495 4.785 1.00 0.72 N ATOM 417 CA ALA A 28 -0.437 10.511 5.710 1.00 0.73 C ATOM 418 C ALA A 28 0.562 10.966 6.784 1.00 0.58 C ATOM 419 O ALA A 28 0.779 12.143 6.993 1.00 0.66 O ATOM 420 CB ALA A 28 -1.679 9.894 6.373 1.00 0.93 C ATOM 0 H ALA A 28 -0.463 8.717 4.565 1.00 0.72 H new ATOM 0 HA ALA A 28 -0.708 11.394 5.132 1.00 0.73 H new ATOM 0 HB1 ALA A 28 -2.128 10.620 7.051 1.00 0.93 H new ATOM 0 HB2 ALA A 28 -2.402 9.619 5.605 1.00 0.93 H new ATOM 0 HB3 ALA A 28 -1.389 9.005 6.933 1.00 0.93 H new ATOM 426 N ALA A 29 1.149 9.991 7.432 1.00 0.53 N ATOM 427 CA ALA A 29 2.143 10.273 8.510 1.00 0.52 C ATOM 428 C ALA A 29 3.286 11.165 8.028 1.00 0.46 C ATOM 429 O ALA A 29 3.515 12.206 8.607 1.00 0.58 O ATOM 430 CB ALA A 29 2.699 8.936 9.024 1.00 0.58 C ATOM 0 H ALA A 29 0.979 9.001 7.257 1.00 0.53 H new ATOM 0 HA ALA A 29 1.637 10.814 9.310 1.00 0.52 H new ATOM 0 HB1 ALA A 29 3.427 9.124 9.813 1.00 0.58 H new ATOM 0 HB2 ALA A 29 1.883 8.331 9.420 1.00 0.58 H new ATOM 0 HB3 ALA A 29 3.181 8.403 8.204 1.00 0.58 H new ATOM 436 N THR A 30 3.978 10.753 6.997 1.00 0.42 N ATOM 437 CA THR A 30 5.116 11.576 6.462 1.00 0.46 C ATOM 438 C THR A 30 4.694 13.039 6.313 1.00 0.46 C ATOM 439 O THR A 30 5.356 13.935 6.800 1.00 0.59 O ATOM 440 CB THR A 30 5.539 11.018 5.095 1.00 0.51 C ATOM 441 OG1 THR A 30 5.902 9.676 5.367 1.00 0.58 O ATOM 442 CG2 THR A 30 6.847 11.665 4.595 1.00 0.70 C ATOM 0 H THR A 30 3.807 9.880 6.498 1.00 0.42 H new ATOM 0 HA THR A 30 5.952 11.526 7.159 1.00 0.46 H new ATOM 0 HB THR A 30 4.743 11.176 4.367 1.00 0.51 H new ATOM 0 HG1 THR A 30 5.109 9.104 5.304 1.00 0.58 H new ATOM 0 HG21 THR A 30 7.113 11.244 3.625 1.00 0.70 H new ATOM 0 HG22 THR A 30 6.706 12.741 4.497 1.00 0.70 H new ATOM 0 HG23 THR A 30 7.647 11.467 5.309 1.00 0.70 H new ATOM 450 N ALA A 31 3.589 13.225 5.634 1.00 0.42 N ATOM 451 CA ALA A 31 3.063 14.609 5.418 1.00 0.47 C ATOM 452 C ALA A 31 2.953 15.324 6.752 1.00 0.49 C ATOM 453 O ALA A 31 3.542 16.372 6.932 1.00 0.55 O ATOM 454 CB ALA A 31 1.668 14.556 4.768 1.00 0.57 C ATOM 0 H ALA A 31 3.029 12.480 5.220 1.00 0.42 H new ATOM 0 HA ALA A 31 3.749 15.143 4.760 1.00 0.47 H new ATOM 0 HB1 ALA A 31 1.298 15.570 4.617 1.00 0.57 H new ATOM 0 HB2 ALA A 31 1.734 14.047 3.806 1.00 0.57 H new ATOM 0 HB3 ALA A 31 0.983 14.013 5.420 1.00 0.57 H new ATOM 460 N GLU A 32 2.199 14.718 7.638 1.00 0.51 N ATOM 461 CA GLU A 32 1.999 15.303 8.988 1.00 0.58 C ATOM 462 C GLU A 32 3.349 15.684 9.607 1.00 0.59 C ATOM 463 O GLU A 32 3.502 16.784 10.080 1.00 0.64 O ATOM 464 CB GLU A 32 1.276 14.273 9.873 1.00 0.61 C ATOM 465 CG GLU A 32 0.974 14.922 11.237 1.00 0.71 C ATOM 466 CD GLU A 32 0.309 13.896 12.170 1.00 0.96 C ATOM 467 OE1 GLU A 32 -0.831 13.561 11.885 1.00 1.00 O ATOM 468 OE2 GLU A 32 0.978 13.506 13.113 1.00 1.42 O ATOM 0 H GLU A 32 1.713 13.836 7.476 1.00 0.51 H new ATOM 0 HA GLU A 32 1.394 16.207 8.911 1.00 0.58 H new ATOM 0 HB2 GLU A 32 0.352 13.947 9.396 1.00 0.61 H new ATOM 0 HB3 GLU A 32 1.896 13.386 10.005 1.00 0.61 H new ATOM 0 HG2 GLU A 32 1.896 15.291 11.686 1.00 0.71 H new ATOM 0 HG3 GLU A 32 0.319 15.783 11.103 1.00 0.71 H new ATOM 475 N LYS A 33 4.294 14.781 9.583 1.00 0.63 N ATOM 476 CA LYS A 33 5.640 15.061 10.167 1.00 0.70 C ATOM 477 C LYS A 33 6.338 16.293 9.580 1.00 0.62 C ATOM 478 O LYS A 33 6.734 17.167 10.327 1.00 0.64 O ATOM 479 CB LYS A 33 6.523 13.799 9.964 1.00 0.85 C ATOM 480 CG LYS A 33 7.926 13.951 10.619 1.00 1.05 C ATOM 481 CD LYS A 33 7.801 14.133 12.154 1.00 1.20 C ATOM 482 CE LYS A 33 9.199 14.193 12.800 1.00 1.45 C ATOM 483 NZ LYS A 33 9.930 12.908 12.597 1.00 1.60 N ATOM 0 H LYS A 33 4.189 13.850 9.179 1.00 0.63 H new ATOM 0 HA LYS A 33 5.497 15.290 11.223 1.00 0.70 H new ATOM 0 HB2 LYS A 33 6.018 12.932 10.389 1.00 0.85 H new ATOM 0 HB3 LYS A 33 6.641 13.608 8.897 1.00 0.85 H new ATOM 0 HG2 LYS A 33 8.531 13.071 10.401 1.00 1.05 H new ATOM 0 HG3 LYS A 33 8.443 14.808 10.188 1.00 1.05 H new ATOM 0 HD2 LYS A 33 7.251 15.048 12.375 1.00 1.20 H new ATOM 0 HD3 LYS A 33 7.231 13.307 12.580 1.00 1.20 H new ATOM 0 HE2 LYS A 33 9.770 15.014 12.367 1.00 1.45 H new ATOM 0 HE3 LYS A 33 9.104 14.398 13.866 1.00 1.45 H new ATOM 0 HZ1 LYS A 33 10.716 12.845 13.275 1.00 1.60 H new ATOM 0 HZ2 LYS A 33 9.279 12.111 12.747 1.00 1.60 H new ATOM 0 HZ3 LYS A 33 10.305 12.871 11.628 1.00 1.60 H new ATOM 497 N VAL A 34 6.466 16.354 8.275 1.00 0.60 N ATOM 498 CA VAL A 34 7.155 17.552 7.680 1.00 0.58 C ATOM 499 C VAL A 34 6.366 18.808 8.024 1.00 0.48 C ATOM 500 O VAL A 34 6.925 19.777 8.504 1.00 0.47 O ATOM 501 CB VAL A 34 7.261 17.377 6.132 1.00 0.65 C ATOM 502 CG1 VAL A 34 8.065 18.561 5.539 1.00 0.70 C ATOM 503 CG2 VAL A 34 8.012 16.067 5.801 1.00 0.77 C ATOM 0 H VAL A 34 6.136 15.653 7.612 1.00 0.60 H new ATOM 0 HA VAL A 34 8.161 17.644 8.090 1.00 0.58 H new ATOM 0 HB VAL A 34 6.257 17.346 5.709 1.00 0.65 H new ATOM 0 HG11 VAL A 34 8.142 18.443 4.458 1.00 0.70 H new ATOM 0 HG12 VAL A 34 7.555 19.497 5.767 1.00 0.70 H new ATOM 0 HG13 VAL A 34 9.064 18.577 5.974 1.00 0.70 H new ATOM 0 HG21 VAL A 34 8.082 15.951 4.719 1.00 0.77 H new ATOM 0 HG22 VAL A 34 9.014 16.104 6.228 1.00 0.77 H new ATOM 0 HG23 VAL A 34 7.470 15.220 6.222 1.00 0.77 H new ATOM 513 N PHE A 35 5.085 18.757 7.776 1.00 0.42 N ATOM 514 CA PHE A 35 4.228 19.930 8.083 1.00 0.36 C ATOM 515 C PHE A 35 4.415 20.316 9.559 1.00 0.38 C ATOM 516 O PHE A 35 4.596 21.482 9.838 1.00 0.40 O ATOM 517 CB PHE A 35 2.770 19.537 7.747 1.00 0.37 C ATOM 518 CG PHE A 35 2.426 19.743 6.241 1.00 0.34 C ATOM 519 CD1 PHE A 35 3.037 20.716 5.451 1.00 0.35 C ATOM 520 CD2 PHE A 35 1.456 18.948 5.654 1.00 0.43 C ATOM 521 CE1 PHE A 35 2.689 20.883 4.127 1.00 0.37 C ATOM 522 CE2 PHE A 35 1.109 19.117 4.325 1.00 0.46 C ATOM 523 CZ PHE A 35 1.724 20.087 3.559 1.00 0.40 C ATOM 0 H PHE A 35 4.599 17.955 7.375 1.00 0.42 H new ATOM 0 HA PHE A 35 4.497 20.805 7.491 1.00 0.36 H new ATOM 0 HB2 PHE A 35 2.609 18.492 8.013 1.00 0.37 H new ATOM 0 HB3 PHE A 35 2.088 20.130 8.356 1.00 0.37 H new ATOM 0 HD1 PHE A 35 3.796 21.350 5.884 1.00 0.35 H new ATOM 0 HD2 PHE A 35 0.964 18.186 6.241 1.00 0.43 H new ATOM 0 HE1 PHE A 35 3.177 21.643 3.534 1.00 0.37 H new ATOM 0 HE2 PHE A 35 0.352 18.486 3.884 1.00 0.46 H new ATOM 0 HZ PHE A 35 1.449 20.219 2.523 1.00 0.40 H new ATOM 533 N LYS A 36 4.376 19.372 10.472 1.00 0.50 N ATOM 534 CA LYS A 36 4.564 19.718 11.914 1.00 0.55 C ATOM 535 C LYS A 36 5.892 20.453 12.094 1.00 0.52 C ATOM 536 O LYS A 36 5.881 21.533 12.640 1.00 0.52 O ATOM 537 CB LYS A 36 4.595 18.453 12.814 1.00 0.73 C ATOM 538 CG LYS A 36 3.169 17.904 13.089 1.00 0.84 C ATOM 539 CD LYS A 36 3.169 17.123 14.439 1.00 1.16 C ATOM 540 CE LYS A 36 4.091 15.882 14.402 1.00 1.33 C ATOM 541 NZ LYS A 36 3.480 14.806 13.576 1.00 1.33 N ATOM 0 H LYS A 36 4.223 18.382 10.280 1.00 0.50 H new ATOM 0 HA LYS A 36 3.721 20.343 12.209 1.00 0.55 H new ATOM 0 HB2 LYS A 36 5.195 17.680 12.334 1.00 0.73 H new ATOM 0 HB3 LYS A 36 5.081 18.692 13.760 1.00 0.73 H new ATOM 0 HG2 LYS A 36 2.453 18.725 13.130 1.00 0.84 H new ATOM 0 HG3 LYS A 36 2.856 17.248 12.276 1.00 0.84 H new ATOM 0 HD2 LYS A 36 3.491 17.788 15.240 1.00 1.16 H new ATOM 0 HD3 LYS A 36 2.152 16.810 14.674 1.00 1.16 H new ATOM 0 HE2 LYS A 36 5.063 16.156 13.993 1.00 1.33 H new ATOM 0 HE3 LYS A 36 4.263 15.518 15.415 1.00 1.33 H new ATOM 0 HZ1 LYS A 36 3.862 13.884 13.869 1.00 1.33 H new ATOM 0 HZ2 LYS A 36 2.448 14.811 13.707 1.00 1.33 H new ATOM 0 HZ3 LYS A 36 3.702 14.970 12.573 1.00 1.33 H new ATOM 555 N GLN A 37 6.989 19.882 11.646 1.00 0.56 N ATOM 556 CA GLN A 37 8.320 20.570 11.800 1.00 0.60 C ATOM 557 C GLN A 37 8.190 22.053 11.405 1.00 0.49 C ATOM 558 O GLN A 37 8.554 22.940 12.151 1.00 0.51 O ATOM 559 CB GLN A 37 9.360 19.854 10.898 1.00 0.72 C ATOM 560 CG GLN A 37 10.776 20.490 11.025 1.00 0.85 C ATOM 561 CD GLN A 37 11.322 20.374 12.458 1.00 0.96 C ATOM 562 OE1 GLN A 37 10.894 21.060 13.365 1.00 1.03 O ATOM 563 NE2 GLN A 37 12.271 19.510 12.700 1.00 1.17 N ATOM 0 H GLN A 37 7.023 18.974 11.182 1.00 0.56 H new ATOM 0 HA GLN A 37 8.649 20.521 12.838 1.00 0.60 H new ATOM 0 HB2 GLN A 37 9.410 18.799 11.169 1.00 0.72 H new ATOM 0 HB3 GLN A 37 9.033 19.901 9.859 1.00 0.72 H new ATOM 0 HG2 GLN A 37 11.460 19.998 10.333 1.00 0.85 H new ATOM 0 HG3 GLN A 37 10.731 21.540 10.736 1.00 0.85 H new ATOM 0 HE21 GLN A 37 12.637 18.930 11.945 1.00 1.17 H new ATOM 0 HE22 GLN A 37 12.646 19.416 13.644 1.00 1.17 H new ATOM 572 N TYR A 38 7.656 22.254 10.228 1.00 0.44 N ATOM 573 CA TYR A 38 7.449 23.636 9.685 1.00 0.44 C ATOM 574 C TYR A 38 6.590 24.471 10.656 1.00 0.37 C ATOM 575 O TYR A 38 6.992 25.528 11.095 1.00 0.47 O ATOM 576 CB TYR A 38 6.780 23.480 8.299 1.00 0.54 C ATOM 577 CG TYR A 38 6.419 24.834 7.657 1.00 0.55 C ATOM 578 CD1 TYR A 38 5.241 25.480 7.993 1.00 0.75 C ATOM 579 CD2 TYR A 38 7.261 25.418 6.725 1.00 0.58 C ATOM 580 CE1 TYR A 38 4.914 26.685 7.405 1.00 0.81 C ATOM 581 CE2 TYR A 38 6.929 26.625 6.139 1.00 0.61 C ATOM 582 CZ TYR A 38 5.753 27.263 6.477 1.00 0.66 C ATOM 583 OH TYR A 38 5.402 28.458 5.882 1.00 0.77 O ATOM 0 H TYR A 38 7.348 21.506 9.607 1.00 0.44 H new ATOM 0 HA TYR A 38 8.393 24.170 9.579 1.00 0.44 H new ATOM 0 HB2 TYR A 38 7.451 22.935 7.635 1.00 0.54 H new ATOM 0 HB3 TYR A 38 5.877 22.879 8.402 1.00 0.54 H new ATOM 0 HD1 TYR A 38 4.575 25.038 8.719 1.00 0.75 H new ATOM 0 HD2 TYR A 38 8.184 24.927 6.454 1.00 0.58 H new ATOM 0 HE1 TYR A 38 3.992 27.179 7.675 1.00 0.81 H new ATOM 0 HE2 TYR A 38 7.593 27.071 5.413 1.00 0.61 H new ATOM 0 HH TYR A 38 6.103 28.729 5.253 1.00 0.77 H new ATOM 593 N ALA A 39 5.422 23.977 10.973 1.00 0.33 N ATOM 594 CA ALA A 39 4.499 24.693 11.908 1.00 0.42 C ATOM 595 C ALA A 39 5.179 25.021 13.239 1.00 0.40 C ATOM 596 O ALA A 39 4.967 26.080 13.791 1.00 0.52 O ATOM 597 CB ALA A 39 3.272 23.811 12.147 1.00 0.60 C ATOM 0 H ALA A 39 5.061 23.092 10.618 1.00 0.33 H new ATOM 0 HA ALA A 39 4.207 25.641 11.456 1.00 0.42 H new ATOM 0 HB1 ALA A 39 2.587 24.317 12.827 1.00 0.60 H new ATOM 0 HB2 ALA A 39 2.769 23.623 11.199 1.00 0.60 H new ATOM 0 HB3 ALA A 39 3.585 22.864 12.586 1.00 0.60 H new ATOM 603 N ASN A 40 5.975 24.105 13.725 1.00 0.40 N ATOM 604 CA ASN A 40 6.694 24.324 15.017 1.00 0.47 C ATOM 605 C ASN A 40 7.611 25.530 14.791 1.00 0.39 C ATOM 606 O ASN A 40 7.503 26.508 15.505 1.00 0.46 O ATOM 607 CB ASN A 40 7.501 23.049 15.362 1.00 0.61 C ATOM 608 CG ASN A 40 8.235 23.242 16.694 1.00 0.80 C ATOM 609 OD1 ASN A 40 7.635 23.448 17.729 1.00 1.20 O ATOM 610 ND2 ASN A 40 9.538 23.183 16.702 1.00 0.99 N ATOM 0 H ASN A 40 6.160 23.207 13.279 1.00 0.40 H new ATOM 0 HA ASN A 40 6.019 24.517 15.851 1.00 0.47 H new ATOM 0 HB2 ASN A 40 6.832 22.191 15.426 1.00 0.61 H new ATOM 0 HB3 ASN A 40 8.218 22.836 14.569 1.00 0.61 H new ATOM 0 HD21 ASN A 40 10.049 23.310 17.576 1.00 0.99 H new ATOM 0 HD22 ASN A 40 10.046 23.010 15.835 1.00 0.99 H new ATOM 617 N ASP A 41 8.476 25.408 13.809 1.00 0.39 N ATOM 618 CA ASP A 41 9.436 26.504 13.451 1.00 0.42 C ATOM 619 C ASP A 41 8.706 27.855 13.499 1.00 0.38 C ATOM 620 O ASP A 41 9.109 28.772 14.186 1.00 0.49 O ATOM 621 CB ASP A 41 9.974 26.240 12.044 1.00 0.53 C ATOM 622 CG ASP A 41 10.908 27.378 11.595 1.00 0.80 C ATOM 623 OD1 ASP A 41 11.952 27.511 12.213 1.00 0.98 O ATOM 624 OD2 ASP A 41 10.516 28.053 10.656 1.00 1.03 O ATOM 0 H ASP A 41 8.558 24.574 13.227 1.00 0.39 H new ATOM 0 HA ASP A 41 10.266 26.530 14.158 1.00 0.42 H new ATOM 0 HB2 ASP A 41 10.513 25.293 12.027 1.00 0.53 H new ATOM 0 HB3 ASP A 41 9.144 26.147 11.344 1.00 0.53 H new ATOM 629 N ASN A 42 7.639 27.892 12.737 1.00 0.37 N ATOM 630 CA ASN A 42 6.767 29.105 12.632 1.00 0.49 C ATOM 631 C ASN A 42 6.355 29.583 14.041 1.00 0.53 C ATOM 632 O ASN A 42 6.609 30.713 14.408 1.00 0.72 O ATOM 633 CB ASN A 42 5.536 28.715 11.778 1.00 0.55 C ATOM 634 CG ASN A 42 4.503 29.851 11.635 1.00 0.78 C ATOM 635 OD1 ASN A 42 3.429 29.647 11.105 1.00 0.96 O ATOM 636 ND2 ASN A 42 4.757 31.053 12.077 1.00 0.90 N ATOM 0 H ASN A 42 7.327 27.106 12.166 1.00 0.37 H new ATOM 0 HA ASN A 42 7.295 29.932 12.158 1.00 0.49 H new ATOM 0 HB2 ASN A 42 5.872 28.413 10.786 1.00 0.55 H new ATOM 0 HB3 ASN A 42 5.051 27.848 12.228 1.00 0.55 H new ATOM 0 HD21 ASN A 42 4.062 31.792 11.973 1.00 0.90 H new ATOM 0 HD22 ASN A 42 5.651 31.253 12.526 1.00 0.90 H new ATOM 643 N GLY A 43 5.732 28.692 14.773 1.00 0.48 N ATOM 644 CA GLY A 43 5.265 28.984 16.163 1.00 0.57 C ATOM 645 C GLY A 43 3.745 28.816 16.285 1.00 0.57 C ATOM 646 O GLY A 43 3.103 29.549 17.011 1.00 0.67 O ATOM 0 H GLY A 43 5.522 27.746 14.454 1.00 0.48 H new ATOM 0 HA2 GLY A 43 5.765 28.316 16.865 1.00 0.57 H new ATOM 0 HA3 GLY A 43 5.544 30.001 16.437 1.00 0.57 H new ATOM 650 N VAL A 44 3.224 27.853 15.566 1.00 0.53 N ATOM 651 CA VAL A 44 1.749 27.562 15.584 1.00 0.56 C ATOM 652 C VAL A 44 1.534 26.058 15.820 1.00 0.56 C ATOM 653 O VAL A 44 2.448 25.291 15.587 1.00 0.63 O ATOM 654 CB VAL A 44 1.126 27.996 14.221 1.00 0.61 C ATOM 655 CG1 VAL A 44 1.245 29.527 14.058 1.00 0.65 C ATOM 656 CG2 VAL A 44 1.843 27.307 13.039 1.00 0.62 C ATOM 0 H VAL A 44 3.766 27.243 14.954 1.00 0.53 H new ATOM 0 HA VAL A 44 1.264 28.117 16.387 1.00 0.56 H new ATOM 0 HB VAL A 44 0.077 27.698 14.218 1.00 0.61 H new ATOM 0 HG11 VAL A 44 0.809 29.826 13.105 1.00 0.65 H new ATOM 0 HG12 VAL A 44 0.714 30.022 14.871 1.00 0.65 H new ATOM 0 HG13 VAL A 44 2.296 29.815 14.082 1.00 0.65 H new ATOM 0 HG21 VAL A 44 1.389 27.627 12.101 1.00 0.62 H new ATOM 0 HG22 VAL A 44 2.898 27.581 13.044 1.00 0.62 H new ATOM 0 HG23 VAL A 44 1.749 26.225 13.137 1.00 0.62 H new ATOM 666 N ASP A 45 0.340 25.709 16.258 1.00 0.54 N ATOM 667 CA ASP A 45 -0.094 24.292 16.560 1.00 0.57 C ATOM 668 C ASP A 45 -1.130 24.196 17.714 1.00 0.53 C ATOM 669 O ASP A 45 -0.807 23.842 18.832 1.00 0.65 O ATOM 670 CB ASP A 45 1.138 23.368 16.956 1.00 0.63 C ATOM 671 CG ASP A 45 2.041 23.935 18.085 1.00 0.66 C ATOM 672 OD1 ASP A 45 1.756 25.002 18.607 1.00 0.70 O ATOM 673 OD2 ASP A 45 3.001 23.238 18.367 1.00 0.83 O ATOM 0 H ASP A 45 -0.397 26.393 16.429 1.00 0.54 H new ATOM 0 HA ASP A 45 -0.556 23.948 15.634 1.00 0.57 H new ATOM 0 HB2 ASP A 45 0.759 22.395 17.268 1.00 0.63 H new ATOM 0 HB3 ASP A 45 1.750 23.203 16.069 1.00 0.63 H new ATOM 678 N GLY A 46 -2.364 24.521 17.401 1.00 0.47 N ATOM 679 CA GLY A 46 -3.479 24.473 18.408 1.00 0.47 C ATOM 680 C GLY A 46 -4.422 23.335 17.981 1.00 0.43 C ATOM 681 O GLY A 46 -4.743 22.448 18.747 1.00 0.56 O ATOM 0 H GLY A 46 -2.652 24.824 16.471 1.00 0.47 H new ATOM 0 HA2 GLY A 46 -3.087 24.294 19.409 1.00 0.47 H new ATOM 0 HA3 GLY A 46 -4.011 25.424 18.440 1.00 0.47 H new ATOM 685 N GLU A 47 -4.823 23.434 16.742 1.00 0.36 N ATOM 686 CA GLU A 47 -5.735 22.467 16.059 1.00 0.38 C ATOM 687 C GLU A 47 -4.819 22.114 14.891 1.00 0.41 C ATOM 688 O GLU A 47 -4.784 22.828 13.914 1.00 0.64 O ATOM 689 CB GLU A 47 -7.020 23.224 15.625 1.00 0.39 C ATOM 690 CG GLU A 47 -7.999 22.349 14.783 1.00 0.52 C ATOM 691 CD GLU A 47 -7.373 21.912 13.437 1.00 0.55 C ATOM 692 OE1 GLU A 47 -7.389 22.735 12.531 1.00 0.79 O ATOM 693 OE2 GLU A 47 -6.908 20.783 13.399 1.00 0.60 O ATOM 0 H GLU A 47 -4.533 24.201 16.136 1.00 0.36 H new ATOM 0 HA GLU A 47 -6.100 21.606 16.619 1.00 0.38 H new ATOM 0 HB2 GLU A 47 -7.539 23.584 16.514 1.00 0.39 H new ATOM 0 HB3 GLU A 47 -6.737 24.102 15.044 1.00 0.39 H new ATOM 0 HG2 GLU A 47 -8.280 21.465 15.356 1.00 0.52 H new ATOM 0 HG3 GLU A 47 -8.914 22.910 14.592 1.00 0.52 H new ATOM 700 N TRP A 48 -4.101 21.033 15.017 1.00 0.41 N ATOM 701 CA TRP A 48 -3.158 20.618 13.930 1.00 0.37 C ATOM 702 C TRP A 48 -3.538 19.265 13.305 1.00 0.37 C ATOM 703 O TRP A 48 -3.176 18.221 13.815 1.00 0.48 O ATOM 704 CB TRP A 48 -1.830 20.579 14.573 1.00 0.45 C ATOM 705 CG TRP A 48 -0.616 20.864 13.683 1.00 0.41 C ATOM 706 CD1 TRP A 48 0.582 21.061 14.263 1.00 0.45 C ATOM 707 CD2 TRP A 48 -0.485 20.977 12.340 1.00 0.35 C ATOM 708 NE1 TRP A 48 1.389 21.284 13.251 1.00 0.44 N ATOM 709 CE2 TRP A 48 0.838 21.255 12.052 1.00 0.38 C ATOM 710 CE3 TRP A 48 -1.378 20.878 11.298 1.00 0.35 C ATOM 711 CZ2 TRP A 48 1.251 21.428 10.754 1.00 0.37 C ATOM 712 CZ3 TRP A 48 -0.973 21.052 10.006 1.00 0.37 C ATOM 713 CH2 TRP A 48 0.342 21.326 9.732 1.00 0.37 C ATOM 0 H TRP A 48 -4.124 20.414 15.827 1.00 0.41 H new ATOM 0 HA TRP A 48 -3.184 21.315 13.093 1.00 0.37 H new ATOM 0 HB2 TRP A 48 -1.828 21.301 15.390 1.00 0.45 H new ATOM 0 HB3 TRP A 48 -1.699 19.593 15.019 1.00 0.45 H new ATOM 0 HD1 TRP A 48 0.824 21.041 15.315 1.00 0.45 H new ATOM 0 HE1 TRP A 48 2.383 21.469 13.384 1.00 0.44 H new ATOM 0 HE3 TRP A 48 -2.415 20.659 11.505 1.00 0.35 H new ATOM 0 HZ2 TRP A 48 2.287 21.643 10.539 1.00 0.37 H new ATOM 0 HZ3 TRP A 48 -1.688 20.974 9.200 1.00 0.37 H new ATOM 0 HH2 TRP A 48 0.663 21.462 8.710 1.00 0.37 H new ATOM 724 N THR A 49 -4.261 19.323 12.219 1.00 0.31 N ATOM 725 CA THR A 49 -4.690 18.063 11.533 1.00 0.32 C ATOM 726 C THR A 49 -4.750 18.164 9.998 1.00 0.27 C ATOM 727 O THR A 49 -4.016 18.895 9.371 1.00 0.31 O ATOM 728 CB THR A 49 -6.076 17.630 12.098 1.00 0.36 C ATOM 729 OG1 THR A 49 -6.052 17.931 13.485 1.00 0.42 O ATOM 730 CG2 THR A 49 -6.089 16.080 12.114 1.00 0.40 C ATOM 0 H THR A 49 -4.574 20.186 11.775 1.00 0.31 H new ATOM 0 HA THR A 49 -3.926 17.314 11.743 1.00 0.32 H new ATOM 0 HB THR A 49 -6.887 18.091 11.534 1.00 0.36 H new ATOM 0 HG1 THR A 49 -6.302 18.869 13.621 1.00 0.42 H new ATOM 0 HG21 THR A 49 -7.044 15.728 12.504 1.00 0.40 H new ATOM 0 HG22 THR A 49 -5.950 15.704 11.100 1.00 0.40 H new ATOM 0 HG23 THR A 49 -5.282 15.716 12.749 1.00 0.40 H new ATOM 738 N TYR A 50 -5.663 17.396 9.472 1.00 0.28 N ATOM 739 CA TYR A 50 -5.974 17.247 8.023 1.00 0.27 C ATOM 740 C TYR A 50 -7.306 17.908 7.630 1.00 0.27 C ATOM 741 O TYR A 50 -8.171 18.130 8.455 1.00 0.35 O ATOM 742 CB TYR A 50 -5.954 15.725 7.808 1.00 0.42 C ATOM 743 CG TYR A 50 -6.856 15.178 6.701 1.00 0.44 C ATOM 744 CD1 TYR A 50 -6.607 15.384 5.361 1.00 0.50 C ATOM 745 CD2 TYR A 50 -7.957 14.434 7.077 1.00 0.55 C ATOM 746 CE1 TYR A 50 -7.453 14.843 4.417 1.00 0.60 C ATOM 747 CE2 TYR A 50 -8.799 13.896 6.136 1.00 0.67 C ATOM 748 CZ TYR A 50 -8.552 14.096 4.792 1.00 0.67 C ATOM 749 OH TYR A 50 -9.374 13.553 3.827 1.00 0.84 O ATOM 0 H TYR A 50 -6.262 16.810 10.053 1.00 0.28 H new ATOM 0 HA TYR A 50 -5.257 17.759 7.381 1.00 0.27 H new ATOM 0 HB2 TYR A 50 -4.929 15.425 7.591 1.00 0.42 H new ATOM 0 HB3 TYR A 50 -6.235 15.245 8.745 1.00 0.42 H new ATOM 0 HD1 TYR A 50 -5.752 15.967 5.052 1.00 0.50 H new ATOM 0 HD2 TYR A 50 -8.158 14.273 8.126 1.00 0.55 H new ATOM 0 HE1 TYR A 50 -7.253 15.006 3.368 1.00 0.60 H new ATOM 0 HE2 TYR A 50 -9.655 13.316 6.447 1.00 0.67 H new ATOM 0 HH TYR A 50 -10.100 13.056 4.258 1.00 0.84 H new ATOM 759 N ASP A 51 -7.399 18.192 6.356 1.00 0.26 N ATOM 760 CA ASP A 51 -8.598 18.834 5.745 1.00 0.33 C ATOM 761 C ASP A 51 -9.065 18.017 4.540 1.00 0.39 C ATOM 762 O ASP A 51 -8.296 17.709 3.649 1.00 0.42 O ATOM 763 CB ASP A 51 -8.210 20.285 5.339 1.00 0.34 C ATOM 764 CG ASP A 51 -9.147 20.891 4.269 1.00 0.51 C ATOM 765 OD1 ASP A 51 -9.024 20.472 3.127 1.00 0.57 O ATOM 766 OD2 ASP A 51 -9.931 21.740 4.655 1.00 0.73 O ATOM 0 H ASP A 51 -6.656 17.994 5.686 1.00 0.26 H new ATOM 0 HA ASP A 51 -9.426 18.870 6.453 1.00 0.33 H new ATOM 0 HB2 ASP A 51 -8.224 20.919 6.225 1.00 0.34 H new ATOM 0 HB3 ASP A 51 -7.188 20.288 4.961 1.00 0.34 H new ATOM 771 N ASP A 52 -10.333 17.712 4.571 1.00 0.47 N ATOM 772 CA ASP A 52 -10.979 16.922 3.482 1.00 0.54 C ATOM 773 C ASP A 52 -11.946 17.855 2.739 1.00 0.67 C ATOM 774 O ASP A 52 -12.899 17.423 2.118 1.00 0.78 O ATOM 775 CB ASP A 52 -11.712 15.735 4.144 1.00 0.70 C ATOM 776 CG ASP A 52 -12.644 16.230 5.267 1.00 0.82 C ATOM 777 OD1 ASP A 52 -13.652 16.833 4.933 1.00 1.00 O ATOM 778 OD2 ASP A 52 -12.287 15.976 6.406 1.00 0.86 O ATOM 0 H ASP A 52 -10.965 17.984 5.324 1.00 0.47 H new ATOM 0 HA ASP A 52 -10.262 16.529 2.762 1.00 0.54 H new ATOM 0 HB2 ASP A 52 -12.291 15.195 3.395 1.00 0.70 H new ATOM 0 HB3 ASP A 52 -10.984 15.033 4.551 1.00 0.70 H new ATOM 783 N ALA A 53 -11.637 19.123 2.839 1.00 0.73 N ATOM 784 CA ALA A 53 -12.443 20.194 2.193 1.00 0.92 C ATOM 785 C ALA A 53 -11.525 20.976 1.242 1.00 0.97 C ATOM 786 O ALA A 53 -11.321 22.164 1.401 1.00 1.23 O ATOM 787 CB ALA A 53 -13.026 21.098 3.303 1.00 1.26 C ATOM 0 H ALA A 53 -10.831 19.467 3.361 1.00 0.73 H new ATOM 0 HA ALA A 53 -13.272 19.787 1.613 1.00 0.92 H new ATOM 0 HB1 ALA A 53 -13.621 21.891 2.851 1.00 1.26 H new ATOM 0 HB2 ALA A 53 -13.656 20.503 3.963 1.00 1.26 H new ATOM 0 HB3 ALA A 53 -12.212 21.539 3.878 1.00 1.26 H new ATOM 793 N THR A 54 -11.017 20.207 0.303 1.00 0.80 N ATOM 794 CA THR A 54 -10.082 20.587 -0.822 1.00 0.93 C ATOM 795 C THR A 54 -8.673 19.948 -0.685 1.00 0.82 C ATOM 796 O THR A 54 -7.666 20.585 -0.917 1.00 0.96 O ATOM 797 CB THR A 54 -9.941 22.164 -0.928 1.00 1.26 C ATOM 798 OG1 THR A 54 -11.272 22.627 -1.127 1.00 1.35 O ATOM 799 CG2 THR A 54 -9.287 22.609 -2.256 1.00 1.54 C ATOM 0 H THR A 54 -11.243 19.213 0.272 1.00 0.80 H new ATOM 0 HA THR A 54 -10.531 20.193 -1.734 1.00 0.93 H new ATOM 0 HB THR A 54 -9.382 22.518 -0.061 1.00 1.26 H new ATOM 0 HG1 THR A 54 -11.664 22.875 -0.264 1.00 1.35 H new ATOM 0 HG21 THR A 54 -9.214 23.696 -2.279 1.00 1.54 H new ATOM 0 HG22 THR A 54 -8.290 22.176 -2.333 1.00 1.54 H new ATOM 0 HG23 THR A 54 -9.896 22.269 -3.093 1.00 1.54 H new ATOM 807 N LYS A 55 -8.656 18.686 -0.316 1.00 0.73 N ATOM 808 CA LYS A 55 -7.395 17.874 -0.134 1.00 0.65 C ATOM 809 C LYS A 55 -6.202 18.703 0.386 1.00 0.49 C ATOM 810 O LYS A 55 -5.164 18.834 -0.234 1.00 0.56 O ATOM 811 CB LYS A 55 -7.103 17.237 -1.521 1.00 0.86 C ATOM 812 CG LYS A 55 -5.932 16.222 -1.482 1.00 0.90 C ATOM 813 CD LYS A 55 -5.596 15.713 -2.905 1.00 1.25 C ATOM 814 CE LYS A 55 -6.783 14.935 -3.504 1.00 1.48 C ATOM 815 NZ LYS A 55 -6.423 14.420 -4.854 1.00 1.86 N ATOM 0 H LYS A 55 -9.507 18.157 -0.123 1.00 0.73 H new ATOM 0 HA LYS A 55 -7.539 17.116 0.636 1.00 0.65 H new ATOM 0 HB2 LYS A 55 -8.001 16.735 -1.881 1.00 0.86 H new ATOM 0 HB3 LYS A 55 -6.870 18.026 -2.236 1.00 0.86 H new ATOM 0 HG2 LYS A 55 -5.052 16.692 -1.042 1.00 0.90 H new ATOM 0 HG3 LYS A 55 -6.196 15.380 -0.843 1.00 0.90 H new ATOM 0 HD2 LYS A 55 -5.347 16.557 -3.548 1.00 1.25 H new ATOM 0 HD3 LYS A 55 -4.716 15.070 -2.868 1.00 1.25 H new ATOM 0 HE2 LYS A 55 -7.053 14.106 -2.849 1.00 1.48 H new ATOM 0 HE3 LYS A 55 -7.656 15.584 -3.574 1.00 1.48 H new ATOM 0 HZ1 LYS A 55 -7.229 13.896 -5.252 1.00 1.86 H new ATOM 0 HZ2 LYS A 55 -6.186 15.218 -5.478 1.00 1.86 H new ATOM 0 HZ3 LYS A 55 -5.602 13.786 -4.776 1.00 1.86 H new ATOM 829 N THR A 56 -6.427 19.244 1.549 1.00 0.38 N ATOM 830 CA THR A 56 -5.399 20.096 2.238 1.00 0.29 C ATOM 831 C THR A 56 -5.160 19.598 3.669 1.00 0.26 C ATOM 832 O THR A 56 -5.787 18.660 4.117 1.00 0.31 O ATOM 833 CB THR A 56 -5.957 21.534 2.188 1.00 0.35 C ATOM 834 OG1 THR A 56 -6.200 21.797 0.814 1.00 0.62 O ATOM 835 CG2 THR A 56 -4.949 22.612 2.518 1.00 0.71 C ATOM 0 H THR A 56 -7.298 19.133 2.069 1.00 0.38 H new ATOM 0 HA THR A 56 -4.424 20.052 1.754 1.00 0.29 H new ATOM 0 HB THR A 56 -6.793 21.567 2.887 1.00 0.35 H new ATOM 0 HG1 THR A 56 -7.053 21.393 0.549 1.00 0.62 H new ATOM 0 HG21 THR A 56 -5.428 23.589 2.458 1.00 0.71 H new ATOM 0 HG22 THR A 56 -4.567 22.456 3.527 1.00 0.71 H new ATOM 0 HG23 THR A 56 -4.124 22.569 1.807 1.00 0.71 H new ATOM 843 N PHE A 57 -4.239 20.244 4.336 1.00 0.24 N ATOM 844 CA PHE A 57 -3.879 19.900 5.747 1.00 0.25 C ATOM 845 C PHE A 57 -4.091 21.234 6.482 1.00 0.25 C ATOM 846 O PHE A 57 -4.055 22.273 5.851 1.00 0.37 O ATOM 847 CB PHE A 57 -2.425 19.432 5.753 1.00 0.28 C ATOM 848 CG PHE A 57 -2.179 18.332 6.800 1.00 0.27 C ATOM 849 CD1 PHE A 57 -2.753 17.084 6.629 1.00 0.36 C ATOM 850 CD2 PHE A 57 -1.400 18.557 7.916 1.00 0.37 C ATOM 851 CE1 PHE A 57 -2.551 16.085 7.557 1.00 0.43 C ATOM 852 CE2 PHE A 57 -1.198 17.558 8.850 1.00 0.44 C ATOM 853 CZ PHE A 57 -1.777 16.319 8.667 1.00 0.43 C ATOM 0 H PHE A 57 -3.704 21.021 3.949 1.00 0.24 H new ATOM 0 HA PHE A 57 -4.458 19.102 6.212 1.00 0.25 H new ATOM 0 HB2 PHE A 57 -2.160 19.057 4.764 1.00 0.28 H new ATOM 0 HB3 PHE A 57 -1.772 20.280 5.958 1.00 0.28 H new ATOM 0 HD1 PHE A 57 -3.365 16.891 5.760 1.00 0.36 H new ATOM 0 HD2 PHE A 57 -0.943 19.525 8.062 1.00 0.37 H new ATOM 0 HE1 PHE A 57 -3.003 15.115 7.411 1.00 0.43 H new ATOM 0 HE2 PHE A 57 -0.588 17.747 9.721 1.00 0.44 H new ATOM 0 HZ PHE A 57 -1.622 15.536 9.394 1.00 0.43 H new ATOM 863 N THR A 58 -4.299 21.230 7.773 1.00 0.22 N ATOM 864 CA THR A 58 -4.515 22.558 8.456 1.00 0.26 C ATOM 865 C THR A 58 -4.038 22.663 9.893 1.00 0.28 C ATOM 866 O THR A 58 -4.176 21.750 10.680 1.00 0.32 O ATOM 867 CB THR A 58 -5.980 22.939 8.576 1.00 0.27 C ATOM 868 OG1 THR A 58 -6.704 22.435 7.460 1.00 0.35 O ATOM 869 CG2 THR A 58 -6.191 24.463 8.483 1.00 0.41 C ATOM 0 H THR A 58 -4.330 20.405 8.372 1.00 0.22 H new ATOM 0 HA THR A 58 -3.932 23.202 7.797 1.00 0.26 H new ATOM 0 HB THR A 58 -6.311 22.541 9.535 1.00 0.27 H new ATOM 0 HG1 THR A 58 -7.648 22.683 7.544 1.00 0.35 H new ATOM 0 HG21 THR A 58 -7.253 24.689 8.574 1.00 0.41 H new ATOM 0 HG22 THR A 58 -5.645 24.956 9.287 1.00 0.41 H new ATOM 0 HG23 THR A 58 -5.824 24.823 7.522 1.00 0.41 H new ATOM 877 N VAL A 59 -3.512 23.820 10.153 1.00 0.30 N ATOM 878 CA VAL A 59 -2.991 24.171 11.490 1.00 0.31 C ATOM 879 C VAL A 59 -3.665 25.499 11.834 1.00 0.34 C ATOM 880 O VAL A 59 -3.345 26.569 11.363 1.00 0.44 O ATOM 881 CB VAL A 59 -1.491 24.249 11.360 1.00 0.37 C ATOM 882 CG1 VAL A 59 -1.073 25.156 10.273 1.00 0.38 C ATOM 883 CG2 VAL A 59 -0.810 24.586 12.696 1.00 0.43 C ATOM 0 H VAL A 59 -3.420 24.565 9.463 1.00 0.30 H new ATOM 0 HA VAL A 59 -3.201 23.459 12.288 1.00 0.31 H new ATOM 0 HB VAL A 59 -1.149 23.253 11.081 1.00 0.37 H new ATOM 0 HG11 VAL A 59 0.015 25.180 10.217 1.00 0.38 H new ATOM 0 HG12 VAL A 59 -1.477 24.799 9.326 1.00 0.38 H new ATOM 0 HG13 VAL A 59 -1.448 26.160 10.472 1.00 0.38 H new ATOM 0 HG21 VAL A 59 0.270 24.631 12.553 1.00 0.43 H new ATOM 0 HG22 VAL A 59 -1.169 25.551 13.054 1.00 0.43 H new ATOM 0 HG23 VAL A 59 -1.047 23.815 13.430 1.00 0.43 H new ATOM 893 N THR A 60 -4.630 25.348 12.679 1.00 0.36 N ATOM 894 CA THR A 60 -5.441 26.504 13.164 1.00 0.35 C ATOM 895 C THR A 60 -5.079 26.683 14.636 1.00 0.34 C ATOM 896 O THR A 60 -4.493 25.797 15.224 1.00 0.39 O ATOM 897 CB THR A 60 -6.928 26.146 12.966 1.00 0.34 C ATOM 898 OG1 THR A 60 -7.061 25.936 11.566 1.00 0.42 O ATOM 899 CG2 THR A 60 -7.874 27.315 13.303 1.00 0.52 C ATOM 0 H THR A 60 -4.906 24.448 13.071 1.00 0.36 H new ATOM 0 HA THR A 60 -5.249 27.434 12.629 1.00 0.35 H new ATOM 0 HB THR A 60 -7.185 25.301 13.605 1.00 0.34 H new ATOM 0 HG1 THR A 60 -7.989 25.700 11.357 1.00 0.42 H new ATOM 0 HG21 THR A 60 -8.907 27.004 13.145 1.00 0.52 H new ATOM 0 HG22 THR A 60 -7.738 27.605 14.345 1.00 0.52 H new ATOM 0 HG23 THR A 60 -7.648 28.164 12.658 1.00 0.52 H new ATOM 907 N GLU A 61 -5.431 27.810 15.194 1.00 0.32 N ATOM 908 CA GLU A 61 -5.116 28.071 16.633 1.00 0.29 C ATOM 909 C GLU A 61 -6.412 28.128 17.449 1.00 0.28 C ATOM 910 O GLU A 61 -6.789 29.140 18.009 1.00 0.39 O ATOM 911 CB GLU A 61 -4.321 29.402 16.707 1.00 0.31 C ATOM 912 CG GLU A 61 -3.011 29.276 15.876 1.00 0.51 C ATOM 913 CD GLU A 61 -2.168 28.070 16.343 1.00 0.77 C ATOM 914 OE1 GLU A 61 -1.660 28.139 17.451 1.00 0.94 O ATOM 915 OE2 GLU A 61 -2.083 27.138 15.560 1.00 1.02 O ATOM 0 H GLU A 61 -5.924 28.564 14.716 1.00 0.32 H new ATOM 0 HA GLU A 61 -4.511 27.270 17.058 1.00 0.29 H new ATOM 0 HB2 GLU A 61 -4.929 30.222 16.324 1.00 0.31 H new ATOM 0 HB3 GLU A 61 -4.084 29.638 17.744 1.00 0.31 H new ATOM 0 HG2 GLU A 61 -3.256 29.164 14.820 1.00 0.51 H new ATOM 0 HG3 GLU A 61 -2.426 30.191 15.973 1.00 0.51 H new ATOM 922 N LYS A 62 -7.045 26.982 17.467 1.00 0.28 N ATOM 923 CA LYS A 62 -8.333 26.785 18.196 1.00 0.34 C ATOM 924 C LYS A 62 -8.129 25.627 19.207 1.00 0.46 C ATOM 925 O LYS A 62 -8.535 24.510 18.946 1.00 0.74 O ATOM 926 CB LYS A 62 -9.423 26.441 17.159 1.00 0.48 C ATOM 927 CG LYS A 62 -10.813 26.408 17.859 1.00 0.70 C ATOM 928 CD LYS A 62 -11.901 25.812 16.930 1.00 0.91 C ATOM 929 CE LYS A 62 -11.624 24.319 16.642 1.00 1.02 C ATOM 930 NZ LYS A 62 -11.570 23.546 17.916 1.00 1.18 N ATOM 0 H LYS A 62 -6.708 26.146 16.989 1.00 0.28 H new ATOM 0 HA LYS A 62 -8.640 27.679 18.738 1.00 0.34 H new ATOM 0 HB2 LYS A 62 -9.425 27.181 16.358 1.00 0.48 H new ATOM 0 HB3 LYS A 62 -9.212 25.475 16.700 1.00 0.48 H new ATOM 0 HG2 LYS A 62 -10.748 25.816 18.772 1.00 0.70 H new ATOM 0 HG3 LYS A 62 -11.098 27.418 18.154 1.00 0.70 H new ATOM 0 HD2 LYS A 62 -12.881 25.921 17.395 1.00 0.91 H new ATOM 0 HD3 LYS A 62 -11.929 26.368 15.993 1.00 0.91 H new ATOM 0 HE2 LYS A 62 -12.405 23.915 15.997 1.00 1.02 H new ATOM 0 HE3 LYS A 62 -10.681 24.214 16.105 1.00 1.02 H new ATOM 0 HZ1 LYS A 62 -11.622 22.528 17.707 1.00 1.18 H new ATOM 0 HZ2 LYS A 62 -10.679 23.753 18.410 1.00 1.18 H new ATOM 0 HZ3 LYS A 62 -12.372 23.816 18.520 1.00 1.18 H new ATOM 944 N PRO A 63 -7.503 25.907 20.331 1.00 0.36 N ATOM 945 CA PRO A 63 -7.246 24.886 21.381 1.00 0.53 C ATOM 946 C PRO A 63 -8.466 24.783 22.313 1.00 0.64 C ATOM 947 O PRO A 63 -9.315 25.652 22.315 1.00 1.05 O ATOM 948 CB PRO A 63 -5.991 25.406 22.049 1.00 0.74 C ATOM 949 CG PRO A 63 -6.275 26.937 22.096 1.00 0.82 C ATOM 950 CD PRO A 63 -6.951 27.237 20.724 1.00 0.42 C ATOM 0 HA PRO A 63 -7.101 23.868 21.021 1.00 0.53 H new ATOM 0 HB2 PRO A 63 -5.851 24.984 23.044 1.00 0.74 H new ATOM 0 HB3 PRO A 63 -5.094 25.173 21.475 1.00 0.74 H new ATOM 0 HG2 PRO A 63 -6.929 27.196 22.928 1.00 0.82 H new ATOM 0 HG3 PRO A 63 -5.356 27.510 22.222 1.00 0.82 H new ATOM 0 HD2 PRO A 63 -7.734 27.989 20.815 1.00 0.42 H new ATOM 0 HD3 PRO A 63 -6.234 27.610 19.992 1.00 0.42 H new ATOM 958 N GLU A 64 -8.506 23.715 23.073 1.00 0.97 N ATOM 959 CA GLU A 64 -9.628 23.473 24.033 1.00 1.30 C ATOM 960 C GLU A 64 -9.025 23.386 25.451 1.00 0.92 C ATOM 961 O GLU A 64 -9.114 22.347 26.085 1.00 1.22 O ATOM 962 CB GLU A 64 -10.357 22.143 23.637 1.00 2.10 C ATOM 963 CG GLU A 64 -11.213 22.289 22.351 1.00 2.69 C ATOM 964 CD GLU A 64 -10.385 22.731 21.128 1.00 2.51 C ATOM 965 OE1 GLU A 64 -9.454 22.014 20.796 1.00 2.64 O ATOM 966 OE2 GLU A 64 -10.737 23.772 20.594 1.00 2.45 O ATOM 967 OXT GLU A 64 -8.484 24.410 25.834 1.00 0.81 O ATOM 0 H GLU A 64 -7.793 22.986 23.067 1.00 0.97 H new ATOM 0 HA GLU A 64 -10.361 24.279 24.006 1.00 1.30 H new ATOM 0 HB2 GLU A 64 -9.616 21.358 23.488 1.00 2.10 H new ATOM 0 HB3 GLU A 64 -10.997 21.825 24.460 1.00 2.10 H new ATOM 0 HG2 GLU A 64 -11.696 21.337 22.132 1.00 2.69 H new ATOM 0 HG3 GLU A 64 -12.006 23.015 22.529 1.00 2.69 H new TER 974 GLU A 64