USER MOD reduce.3.24.130724 H: found=0, std=0, add=606, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 608 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 60 MET CE :methyl -153:sc= -1.73! (180deg=-1.16) USER MOD Set 1.2: A 84 CYS SG : rot 170:sc= -0.148 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.19 X(o=-1.2,f=-1.1) USER MOD Single : A 13 THR OG1 : rot -159:sc= -3.07! USER MOD Single : A 16 GLN : amide:sc= -4.16! C(o=-4.2!,f=-16!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.59) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 180:sc= -4! USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.624 X(o=-0.62,f=-0.79) USER MOD Single : A 51 ASN : amide:sc= -1.47 K(o=-1.5,f=-7.7!) USER MOD Single : A 53 THR OG1 : rot -129:sc= -0.414 USER MOD Single : A 58 GLN : amide:sc= -0.657 X(o=-0.66,f=-0.73) USER MOD Single : A 69 SER OG : rot -21:sc= 0.855 USER MOD Single : A 71 THR OG1 : rot 41:sc= 0.0487 USER MOD Single : A 80 MET CE :methyl -120:sc= -3.47! (180deg=-7!) USER MOD Single : A 81 MET CE :methyl -121:sc= -1.4 (180deg=-1.89) USER MOD Single : A 85 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 83.672 2.458 2.525 1.00 0.90 N ATOM 45 CA ILE A 4 83.398 1.428 3.572 1.00 0.89 C ATOM 46 C ILE A 4 82.072 0.721 3.284 1.00 0.82 C ATOM 47 O ILE A 4 81.890 -0.436 3.607 1.00 0.85 O ATOM 48 CB ILE A 4 83.312 2.205 4.886 1.00 0.85 C ATOM 49 CG1 ILE A 4 82.046 3.066 4.887 1.00 1.02 C ATOM 50 CG2 ILE A 4 84.539 3.106 5.033 1.00 0.75 C ATOM 51 CD1 ILE A 4 80.855 2.222 5.346 1.00 1.74 C ATOM 0 HA ILE A 4 84.171 0.660 3.603 1.00 0.89 H new ATOM 0 HB ILE A 4 83.277 1.503 5.719 1.00 0.85 H new ATOM 0 HG12 ILE A 4 82.176 3.922 5.550 1.00 1.02 H new ATOM 0 HG13 ILE A 4 81.862 3.462 3.888 1.00 1.02 H new ATOM 0 HG21 ILE A 4 84.475 3.658 5.970 1.00 0.75 H new ATOM 0 HG22 ILE A 4 85.441 2.495 5.033 1.00 0.75 H new ATOM 0 HG23 ILE A 4 84.577 3.808 4.200 1.00 0.75 H new ATOM 0 HD11 ILE A 4 79.954 2.835 5.347 1.00 1.74 H new ATOM 0 HD12 ILE A 4 80.721 1.381 4.666 1.00 1.74 H new ATOM 0 HD13 ILE A 4 81.040 1.848 6.353 1.00 1.74 H new ATOM 63 N TYR A 5 81.144 1.410 2.682 1.00 0.78 N ATOM 64 CA TYR A 5 79.827 0.781 2.375 1.00 0.78 C ATOM 65 C TYR A 5 80.015 -0.423 1.447 1.00 0.92 C ATOM 66 O TYR A 5 79.189 -1.313 1.397 1.00 0.99 O ATOM 67 CB TYR A 5 79.019 1.873 1.677 1.00 0.78 C ATOM 68 CG TYR A 5 78.791 3.018 2.635 1.00 0.92 C ATOM 69 CD1 TYR A 5 77.713 2.981 3.528 1.00 1.31 C ATOM 70 CD2 TYR A 5 79.659 4.117 2.631 1.00 1.77 C ATOM 71 CE1 TYR A 5 77.503 4.042 4.417 1.00 1.36 C ATOM 72 CE2 TYR A 5 79.449 5.178 3.520 1.00 2.00 C ATOM 73 CZ TYR A 5 78.371 5.141 4.413 1.00 1.35 C ATOM 74 OH TYR A 5 78.165 6.186 5.289 1.00 1.60 O ATOM 0 H TYR A 5 81.239 2.382 2.389 1.00 0.78 H new ATOM 0 HA TYR A 5 79.328 0.414 3.272 1.00 0.78 H new ATOM 0 HB2 TYR A 5 79.550 2.225 0.793 1.00 0.78 H new ATOM 0 HB3 TYR A 5 78.064 1.473 1.337 1.00 0.78 H new ATOM 0 HD1 TYR A 5 77.043 2.134 3.531 1.00 1.31 H new ATOM 0 HD2 TYR A 5 80.490 4.146 1.942 1.00 1.77 H new ATOM 0 HE1 TYR A 5 76.672 4.013 5.106 1.00 1.36 H new ATOM 0 HE2 TYR A 5 80.119 6.025 3.517 1.00 2.00 H new ATOM 0 HH TYR A 5 78.858 6.866 5.156 1.00 1.60 H new ATOM 84 N LYS A 6 81.093 -0.462 0.713 1.00 1.02 N ATOM 85 CA LYS A 6 81.325 -1.612 -0.207 1.00 1.19 C ATOM 86 C LYS A 6 81.191 -2.932 0.557 1.00 1.15 C ATOM 87 O LYS A 6 80.676 -3.906 0.047 1.00 1.19 O ATOM 88 CB LYS A 6 82.754 -1.432 -0.723 1.00 1.38 C ATOM 89 CG LYS A 6 82.717 -0.987 -2.186 1.00 1.86 C ATOM 90 CD LYS A 6 83.614 -1.904 -3.021 1.00 1.94 C ATOM 91 CE LYS A 6 82.752 -2.943 -3.744 1.00 2.16 C ATOM 92 NZ LYS A 6 82.994 -2.700 -5.194 1.00 2.91 N ATOM 0 H LYS A 6 81.822 0.251 0.710 1.00 1.02 H new ATOM 0 HA LYS A 6 80.602 -1.640 -1.022 1.00 1.19 H new ATOM 0 HB2 LYS A 6 83.279 -0.691 -0.120 1.00 1.38 H new ATOM 0 HB3 LYS A 6 83.306 -2.367 -0.630 1.00 1.38 H new ATOM 0 HG2 LYS A 6 81.694 -1.021 -2.562 1.00 1.86 H new ATOM 0 HG3 LYS A 6 83.054 0.046 -2.272 1.00 1.86 H new ATOM 0 HD2 LYS A 6 84.178 -1.317 -3.745 1.00 1.94 H new ATOM 0 HD3 LYS A 6 84.341 -2.402 -2.379 1.00 1.94 H new ATOM 0 HE2 LYS A 6 83.035 -3.957 -3.461 1.00 2.16 H new ATOM 0 HE3 LYS A 6 81.698 -2.824 -3.494 1.00 2.16 H new ATOM 0 HZ1 LYS A 6 82.437 -3.374 -5.757 1.00 2.91 H new ATOM 0 HZ2 LYS A 6 82.709 -1.729 -5.436 1.00 2.91 H new ATOM 0 HZ3 LYS A 6 84.005 -2.827 -5.403 1.00 2.91 H new ATOM 106 N ALA A 7 81.653 -2.971 1.777 1.00 1.13 N ATOM 107 CA ALA A 7 81.552 -4.228 2.574 1.00 1.14 C ATOM 108 C ALA A 7 80.083 -4.625 2.745 1.00 1.06 C ATOM 109 O ALA A 7 79.768 -5.761 3.039 1.00 1.10 O ATOM 110 CB ALA A 7 82.178 -3.892 3.927 1.00 1.20 C ATOM 0 H ALA A 7 82.096 -2.187 2.257 1.00 1.13 H new ATOM 0 HA ALA A 7 82.055 -5.066 2.091 1.00 1.14 H new ATOM 0 HB1 ALA A 7 82.142 -4.769 4.573 1.00 1.20 H new ATOM 0 HB2 ALA A 7 83.215 -3.590 3.783 1.00 1.20 H new ATOM 0 HB3 ALA A 7 81.624 -3.076 4.392 1.00 1.20 H new ATOM 116 N ALA A 8 79.182 -3.699 2.561 1.00 0.99 N ATOM 117 CA ALA A 8 77.735 -4.026 2.712 1.00 0.95 C ATOM 118 C ALA A 8 77.346 -5.153 1.752 1.00 0.95 C ATOM 119 O ALA A 8 76.792 -6.158 2.150 1.00 1.02 O ATOM 120 CB ALA A 8 76.996 -2.736 2.351 1.00 0.91 C ATOM 0 H ALA A 8 79.385 -2.731 2.313 1.00 0.99 H new ATOM 0 HA ALA A 8 77.492 -4.366 3.718 1.00 0.95 H new ATOM 0 HB1 ALA A 8 75.921 -2.896 2.438 1.00 0.91 H new ATOM 0 HB2 ALA A 8 77.301 -1.940 3.030 1.00 0.91 H new ATOM 0 HB3 ALA A 8 77.239 -2.452 1.327 1.00 0.91 H new ATOM 126 N VAL A 9 77.631 -4.992 0.489 1.00 0.97 N ATOM 127 CA VAL A 9 77.279 -6.051 -0.499 1.00 1.07 C ATOM 128 C VAL A 9 78.266 -7.219 -0.401 1.00 1.16 C ATOM 129 O VAL A 9 77.906 -8.365 -0.586 1.00 1.18 O ATOM 130 CB VAL A 9 77.386 -5.369 -1.862 1.00 1.21 C ATOM 131 CG1 VAL A 9 76.749 -6.257 -2.932 1.00 1.89 C ATOM 132 CG2 VAL A 9 76.657 -4.025 -1.816 1.00 1.49 C ATOM 0 H VAL A 9 78.093 -4.171 0.098 1.00 0.97 H new ATOM 0 HA VAL A 9 76.285 -6.464 -0.326 1.00 1.07 H new ATOM 0 HB VAL A 9 78.436 -5.207 -2.105 1.00 1.21 H new ATOM 0 HG11 VAL A 9 76.826 -5.769 -3.903 1.00 1.89 H new ATOM 0 HG12 VAL A 9 77.267 -7.215 -2.965 1.00 1.89 H new ATOM 0 HG13 VAL A 9 75.699 -6.421 -2.691 1.00 1.89 H new ATOM 0 HG21 VAL A 9 76.732 -3.537 -2.788 1.00 1.49 H new ATOM 0 HG22 VAL A 9 75.607 -4.189 -1.572 1.00 1.49 H new ATOM 0 HG23 VAL A 9 77.111 -3.390 -1.055 1.00 1.49 H new ATOM 142 N GLU A 10 79.507 -6.937 -0.115 1.00 1.28 N ATOM 143 CA GLU A 10 80.515 -8.032 -0.008 1.00 1.44 C ATOM 144 C GLU A 10 79.968 -9.174 0.853 1.00 1.41 C ATOM 145 O GLU A 10 80.312 -10.323 0.668 1.00 1.54 O ATOM 146 CB GLU A 10 81.728 -7.389 0.666 1.00 1.68 C ATOM 147 CG GLU A 10 83.008 -8.044 0.142 1.00 2.16 C ATOM 148 CD GLU A 10 83.260 -9.349 0.900 1.00 2.64 C ATOM 149 OE1 GLU A 10 82.774 -9.467 2.013 1.00 3.13 O ATOM 150 OE2 GLU A 10 83.934 -10.206 0.355 1.00 3.13 O ATOM 0 H GLU A 10 79.868 -5.997 0.049 1.00 1.28 H new ATOM 0 HA GLU A 10 80.765 -8.458 -0.980 1.00 1.44 H new ATOM 0 HB2 GLU A 10 81.745 -6.318 0.463 1.00 1.68 H new ATOM 0 HB3 GLU A 10 81.662 -7.508 1.748 1.00 1.68 H new ATOM 0 HG2 GLU A 10 82.917 -8.243 -0.926 1.00 2.16 H new ATOM 0 HG3 GLU A 10 83.854 -7.368 0.269 1.00 2.16 H new ATOM 157 N GLN A 11 79.116 -8.866 1.793 1.00 1.37 N ATOM 158 CA GLN A 11 78.548 -9.934 2.664 1.00 1.43 C ATOM 159 C GLN A 11 77.342 -10.587 1.985 1.00 1.24 C ATOM 160 O GLN A 11 76.903 -11.653 2.369 1.00 1.31 O ATOM 161 CB GLN A 11 78.119 -9.217 3.944 1.00 1.58 C ATOM 162 CG GLN A 11 79.309 -8.449 4.525 1.00 1.88 C ATOM 163 CD GLN A 11 78.799 -7.316 5.416 1.00 2.09 C ATOM 164 OE1 GLN A 11 77.713 -7.394 5.956 1.00 2.64 O ATOM 165 NE2 GLN A 11 79.542 -6.259 5.595 1.00 2.48 N ATOM 0 H GLN A 11 78.789 -7.921 1.995 1.00 1.37 H new ATOM 0 HA GLN A 11 79.268 -10.728 2.863 1.00 1.43 H new ATOM 0 HB2 GLN A 11 77.299 -8.531 3.731 1.00 1.58 H new ATOM 0 HB3 GLN A 11 77.749 -9.940 4.671 1.00 1.58 H new ATOM 0 HG2 GLN A 11 79.943 -9.122 5.102 1.00 1.88 H new ATOM 0 HG3 GLN A 11 79.923 -8.045 3.720 1.00 1.88 H new ATOM 0 HE21 GLN A 11 80.453 -6.194 5.142 1.00 2.48 H new ATOM 0 HE22 GLN A 11 79.212 -5.498 6.188 1.00 2.48 H new ATOM 174 N LEU A 12 76.804 -9.956 0.978 1.00 1.24 N ATOM 175 CA LEU A 12 75.627 -10.543 0.275 1.00 1.13 C ATOM 176 C LEU A 12 76.091 -11.506 -0.821 1.00 1.02 C ATOM 177 O LEU A 12 77.272 -11.684 -1.045 1.00 1.28 O ATOM 178 CB LEU A 12 74.893 -9.347 -0.334 1.00 1.12 C ATOM 179 CG LEU A 12 74.319 -8.479 0.786 1.00 1.28 C ATOM 180 CD1 LEU A 12 73.697 -7.215 0.188 1.00 2.02 C ATOM 181 CD2 LEU A 12 73.244 -9.268 1.537 1.00 1.49 C ATOM 0 H LEU A 12 77.127 -9.061 0.611 1.00 1.24 H new ATOM 0 HA LEU A 12 74.987 -11.114 0.947 1.00 1.13 H new ATOM 0 HB2 LEU A 12 75.577 -8.761 -0.949 1.00 1.12 H new ATOM 0 HB3 LEU A 12 74.092 -9.692 -0.988 1.00 1.12 H new ATOM 0 HG LEU A 12 75.117 -8.199 1.474 1.00 1.28 H new ATOM 0 HD11 LEU A 12 73.288 -6.597 0.988 1.00 2.02 H new ATOM 0 HD12 LEU A 12 74.461 -6.653 -0.350 1.00 2.02 H new ATOM 0 HD13 LEU A 12 72.899 -7.493 -0.500 1.00 2.02 H new ATOM 0 HD21 LEU A 12 72.832 -8.652 2.337 1.00 1.49 H new ATOM 0 HD22 LEU A 12 72.448 -9.546 0.847 1.00 1.49 H new ATOM 0 HD23 LEU A 12 73.685 -10.169 1.964 1.00 1.49 H new ATOM 193 N THR A 13 75.170 -12.129 -1.506 1.00 0.93 N ATOM 194 CA THR A 13 75.561 -13.080 -2.586 1.00 0.93 C ATOM 195 C THR A 13 74.800 -12.760 -3.875 1.00 0.88 C ATOM 196 O THR A 13 73.795 -12.077 -3.860 1.00 0.86 O ATOM 197 CB THR A 13 75.166 -14.461 -2.059 1.00 1.03 C ATOM 198 OG1 THR A 13 73.756 -14.517 -1.896 1.00 1.13 O ATOM 199 CG2 THR A 13 75.849 -14.709 -0.713 1.00 1.20 C ATOM 0 H THR A 13 74.166 -12.021 -1.365 1.00 0.93 H new ATOM 0 HA THR A 13 76.623 -13.022 -2.823 1.00 0.93 H new ATOM 0 HB THR A 13 75.480 -15.226 -2.769 1.00 1.03 H new ATOM 0 HG1 THR A 13 73.527 -15.235 -1.269 1.00 1.13 H new ATOM 0 HG21 THR A 13 75.567 -15.693 -0.338 1.00 1.20 H new ATOM 0 HG22 THR A 13 76.931 -14.665 -0.840 1.00 1.20 H new ATOM 0 HG23 THR A 13 75.536 -13.946 -0.000 1.00 1.20 H new ATOM 207 N GLU A 14 75.271 -13.248 -4.990 1.00 0.88 N ATOM 208 CA GLU A 14 74.574 -12.971 -6.278 1.00 0.87 C ATOM 209 C GLU A 14 73.077 -13.265 -6.145 1.00 0.82 C ATOM 210 O GLU A 14 72.243 -12.437 -6.451 1.00 0.79 O ATOM 211 CB GLU A 14 75.219 -13.918 -7.290 1.00 0.99 C ATOM 212 CG GLU A 14 75.200 -13.272 -8.677 1.00 1.98 C ATOM 213 CD GLU A 14 76.004 -14.132 -9.653 1.00 2.36 C ATOM 214 OE1 GLU A 14 75.498 -15.166 -10.056 1.00 3.17 O ATOM 215 OE2 GLU A 14 77.112 -13.743 -9.981 1.00 2.36 O ATOM 0 H GLU A 14 76.108 -13.826 -5.065 1.00 0.88 H new ATOM 0 HA GLU A 14 74.666 -11.928 -6.580 1.00 0.87 H new ATOM 0 HB2 GLU A 14 76.244 -14.140 -6.994 1.00 0.99 H new ATOM 0 HB3 GLU A 14 74.681 -14.866 -7.311 1.00 0.99 H new ATOM 0 HG2 GLU A 14 74.173 -13.169 -9.028 1.00 1.98 H new ATOM 0 HG3 GLU A 14 75.622 -12.268 -8.628 1.00 1.98 H new ATOM 222 N GLU A 15 72.732 -14.439 -5.691 1.00 0.85 N ATOM 223 CA GLU A 15 71.289 -14.784 -5.539 1.00 0.84 C ATOM 224 C GLU A 15 70.556 -13.669 -4.789 1.00 0.76 C ATOM 225 O GLU A 15 69.406 -13.382 -5.055 1.00 0.70 O ATOM 226 CB GLU A 15 71.277 -16.078 -4.724 1.00 0.92 C ATOM 227 CG GLU A 15 72.000 -15.851 -3.396 1.00 1.49 C ATOM 228 CD GLU A 15 71.992 -17.145 -2.581 1.00 1.88 C ATOM 229 OE1 GLU A 15 71.933 -18.203 -3.186 1.00 2.62 O ATOM 230 OE2 GLU A 15 72.046 -17.058 -1.366 1.00 2.07 O ATOM 0 H GLU A 15 73.385 -15.173 -5.419 1.00 0.85 H new ATOM 0 HA GLU A 15 70.788 -14.902 -6.500 1.00 0.84 H new ATOM 0 HB2 GLU A 15 70.250 -16.396 -4.542 1.00 0.92 H new ATOM 0 HB3 GLU A 15 71.764 -16.877 -5.283 1.00 0.92 H new ATOM 0 HG2 GLU A 15 73.026 -15.531 -3.579 1.00 1.49 H new ATOM 0 HG3 GLU A 15 71.512 -15.053 -2.836 1.00 1.49 H new ATOM 237 N GLN A 16 71.212 -13.040 -3.853 1.00 0.79 N ATOM 238 CA GLN A 16 70.553 -11.944 -3.087 1.00 0.74 C ATOM 239 C GLN A 16 70.374 -10.711 -3.976 1.00 0.68 C ATOM 240 O GLN A 16 69.339 -10.075 -3.971 1.00 0.67 O ATOM 241 CB GLN A 16 71.507 -11.639 -1.932 1.00 0.79 C ATOM 242 CG GLN A 16 70.818 -11.954 -0.602 1.00 0.88 C ATOM 243 CD GLN A 16 71.838 -11.872 0.535 1.00 1.70 C ATOM 244 OE1 GLN A 16 73.026 -11.786 0.295 1.00 2.53 O ATOM 245 NE2 GLN A 16 71.423 -11.895 1.771 1.00 2.20 N ATOM 0 H GLN A 16 72.176 -13.237 -3.585 1.00 0.79 H new ATOM 0 HA GLN A 16 69.561 -12.226 -2.733 1.00 0.74 H new ATOM 0 HB2 GLN A 16 72.416 -12.232 -2.032 1.00 0.79 H new ATOM 0 HB3 GLN A 16 71.805 -10.591 -1.960 1.00 0.79 H new ATOM 0 HG2 GLN A 16 70.005 -11.250 -0.426 1.00 0.88 H new ATOM 0 HG3 GLN A 16 70.376 -12.950 -0.637 1.00 0.88 H new ATOM 0 HE21 GLN A 16 70.426 -11.967 1.973 1.00 2.20 H new ATOM 0 HE22 GLN A 16 72.096 -11.841 2.536 1.00 2.20 H new ATOM 254 N LYS A 17 71.376 -10.369 -4.739 1.00 0.69 N ATOM 255 CA LYS A 17 71.263 -9.177 -5.628 1.00 0.68 C ATOM 256 C LYS A 17 70.003 -9.279 -6.492 1.00 0.62 C ATOM 257 O LYS A 17 69.396 -8.285 -6.840 1.00 0.57 O ATOM 258 CB LYS A 17 72.518 -9.216 -6.502 1.00 0.79 C ATOM 259 CG LYS A 17 73.405 -8.011 -6.178 1.00 1.01 C ATOM 260 CD LYS A 17 74.721 -8.123 -6.950 1.00 1.53 C ATOM 261 CE LYS A 17 75.843 -7.461 -6.146 1.00 1.70 C ATOM 262 NZ LYS A 17 76.496 -6.520 -7.099 1.00 2.33 N ATOM 0 H LYS A 17 72.267 -10.863 -4.786 1.00 0.69 H new ATOM 0 HA LYS A 17 71.187 -8.247 -5.065 1.00 0.68 H new ATOM 0 HB2 LYS A 17 73.066 -10.142 -6.328 1.00 0.79 H new ATOM 0 HB3 LYS A 17 72.240 -9.203 -7.556 1.00 0.79 H new ATOM 0 HG2 LYS A 17 72.892 -7.087 -6.445 1.00 1.01 H new ATOM 0 HG3 LYS A 17 73.602 -7.969 -5.107 1.00 1.01 H new ATOM 0 HD2 LYS A 17 74.960 -9.171 -7.133 1.00 1.53 H new ATOM 0 HD3 LYS A 17 74.625 -7.643 -7.924 1.00 1.53 H new ATOM 0 HE2 LYS A 17 75.448 -6.933 -5.278 1.00 1.70 H new ATOM 0 HE3 LYS A 17 76.552 -8.201 -5.774 1.00 1.70 H new ATOM 0 HZ1 LYS A 17 77.277 -6.028 -6.620 1.00 2.33 H new ATOM 0 HZ2 LYS A 17 76.868 -7.052 -7.912 1.00 2.33 H new ATOM 0 HZ3 LYS A 17 75.799 -5.823 -7.431 1.00 2.33 H new ATOM 276 N ASN A 18 69.605 -10.472 -6.839 1.00 0.65 N ATOM 277 CA ASN A 18 68.383 -10.636 -7.679 1.00 0.64 C ATOM 278 C ASN A 18 67.126 -10.406 -6.836 1.00 0.58 C ATOM 279 O ASN A 18 66.164 -9.816 -7.286 1.00 0.56 O ATOM 280 CB ASN A 18 68.437 -12.081 -8.177 1.00 0.73 C ATOM 281 CG ASN A 18 68.964 -12.107 -9.613 1.00 0.91 C ATOM 282 OD1 ASN A 18 68.549 -11.320 -10.440 1.00 1.55 O ATOM 283 ND2 ASN A 18 69.869 -12.987 -9.946 1.00 1.35 N ATOM 0 H ASN A 18 70.072 -11.340 -6.578 1.00 0.65 H new ATOM 0 HA ASN A 18 68.348 -9.921 -8.501 1.00 0.64 H new ATOM 0 HB2 ASN A 18 69.083 -12.676 -7.531 1.00 0.73 H new ATOM 0 HB3 ASN A 18 67.444 -12.529 -8.135 1.00 0.73 H new ATOM 0 HD21 ASN A 18 70.228 -13.014 -10.901 1.00 1.35 H new ATOM 0 HD22 ASN A 18 70.218 -13.648 -9.252 1.00 1.35 H new ATOM 290 N GLU A 19 67.127 -10.866 -5.614 1.00 0.62 N ATOM 291 CA GLU A 19 65.932 -10.670 -4.743 1.00 0.64 C ATOM 292 C GLU A 19 65.729 -9.181 -4.454 1.00 0.58 C ATOM 293 O GLU A 19 64.684 -8.623 -4.726 1.00 0.61 O ATOM 294 CB GLU A 19 66.254 -11.428 -3.455 1.00 0.75 C ATOM 295 CG GLU A 19 65.299 -12.615 -3.309 1.00 1.47 C ATOM 296 CD GLU A 19 66.074 -13.835 -2.809 1.00 2.01 C ATOM 297 OE1 GLU A 19 67.279 -13.724 -2.653 1.00 2.50 O ATOM 298 OE2 GLU A 19 65.450 -14.860 -2.591 1.00 2.64 O ATOM 0 H GLU A 19 67.902 -11.368 -5.181 1.00 0.62 H new ATOM 0 HA GLU A 19 65.015 -11.031 -5.210 1.00 0.64 H new ATOM 0 HB2 GLU A 19 67.286 -11.778 -3.475 1.00 0.75 H new ATOM 0 HB3 GLU A 19 66.159 -10.764 -2.596 1.00 0.75 H new ATOM 0 HG2 GLU A 19 64.499 -12.368 -2.611 1.00 1.47 H new ATOM 0 HG3 GLU A 19 64.829 -12.837 -4.267 1.00 1.47 H new ATOM 305 N PHE A 20 66.720 -8.534 -3.905 1.00 0.58 N ATOM 306 CA PHE A 20 66.586 -7.081 -3.599 1.00 0.59 C ATOM 307 C PHE A 20 66.125 -6.320 -4.844 1.00 0.53 C ATOM 308 O PHE A 20 65.357 -5.382 -4.762 1.00 0.54 O ATOM 309 CB PHE A 20 67.988 -6.634 -3.185 1.00 0.67 C ATOM 310 CG PHE A 20 67.989 -6.276 -1.719 1.00 1.04 C ATOM 311 CD1 PHE A 20 66.945 -5.513 -1.183 1.00 1.85 C ATOM 312 CD2 PHE A 20 69.035 -6.707 -0.894 1.00 1.87 C ATOM 313 CE1 PHE A 20 66.946 -5.181 0.176 1.00 2.52 C ATOM 314 CE2 PHE A 20 69.036 -6.376 0.467 1.00 2.57 C ATOM 315 CZ PHE A 20 67.991 -5.612 1.002 1.00 2.67 C ATOM 0 H PHE A 20 67.618 -8.949 -3.655 1.00 0.58 H new ATOM 0 HA PHE A 20 65.850 -6.888 -2.819 1.00 0.59 H new ATOM 0 HB2 PHE A 20 68.707 -7.431 -3.376 1.00 0.67 H new ATOM 0 HB3 PHE A 20 68.298 -5.775 -3.780 1.00 0.67 H new ATOM 0 HD1 PHE A 20 66.138 -5.180 -1.819 1.00 1.85 H new ATOM 0 HD2 PHE A 20 69.841 -7.295 -1.307 1.00 1.87 H new ATOM 0 HE1 PHE A 20 66.140 -4.592 0.588 1.00 2.52 H new ATOM 0 HE2 PHE A 20 69.842 -6.710 1.104 1.00 2.57 H new ATOM 0 HZ PHE A 20 67.991 -5.356 2.051 1.00 2.67 H new ATOM 325 N LYS A 21 66.590 -6.714 -5.998 1.00 0.53 N ATOM 326 CA LYS A 21 66.180 -6.012 -7.247 1.00 0.53 C ATOM 327 C LYS A 21 64.702 -6.279 -7.547 1.00 0.50 C ATOM 328 O LYS A 21 63.985 -5.412 -8.004 1.00 0.63 O ATOM 329 CB LYS A 21 67.066 -6.607 -8.343 1.00 0.61 C ATOM 330 CG LYS A 21 66.959 -5.753 -9.607 1.00 0.68 C ATOM 331 CD LYS A 21 66.533 -6.634 -10.783 1.00 1.26 C ATOM 332 CE LYS A 21 65.339 -5.993 -11.495 1.00 1.85 C ATOM 333 NZ LYS A 21 65.604 -6.195 -12.946 1.00 1.94 N ATOM 0 H LYS A 21 67.236 -7.492 -6.130 1.00 0.53 H new ATOM 0 HA LYS A 21 66.296 -4.931 -7.169 1.00 0.53 H new ATOM 0 HB2 LYS A 21 68.102 -6.648 -8.006 1.00 0.61 H new ATOM 0 HB3 LYS A 21 66.760 -7.631 -8.557 1.00 0.61 H new ATOM 0 HG2 LYS A 21 66.235 -4.952 -9.458 1.00 0.68 H new ATOM 0 HG3 LYS A 21 67.917 -5.280 -9.821 1.00 0.68 H new ATOM 0 HD2 LYS A 21 67.363 -6.756 -11.479 1.00 1.26 H new ATOM 0 HD3 LYS A 21 66.267 -7.629 -10.428 1.00 1.26 H new ATOM 0 HE2 LYS A 21 64.402 -6.462 -11.196 1.00 1.85 H new ATOM 0 HE3 LYS A 21 65.257 -4.934 -11.252 1.00 1.85 H new ATOM 0 HZ1 LYS A 21 64.828 -5.782 -13.501 1.00 1.94 H new ATOM 0 HZ2 LYS A 21 66.499 -5.732 -13.203 1.00 1.94 H new ATOM 0 HZ3 LYS A 21 65.671 -7.213 -13.148 1.00 1.94 H new ATOM 347 N ALA A 22 64.243 -7.474 -7.293 1.00 0.51 N ATOM 348 CA ALA A 22 62.811 -7.794 -7.563 1.00 0.60 C ATOM 349 C ALA A 22 61.907 -7.049 -6.578 1.00 0.51 C ATOM 350 O ALA A 22 60.697 -7.085 -6.681 1.00 0.50 O ATOM 351 CB ALA A 22 62.698 -9.306 -7.361 1.00 0.76 C ATOM 0 H ALA A 22 64.796 -8.242 -6.911 1.00 0.51 H new ATOM 0 HA ALA A 22 62.502 -7.493 -8.564 1.00 0.60 H new ATOM 0 HB1 ALA A 22 61.670 -9.621 -7.542 1.00 0.76 H new ATOM 0 HB2 ALA A 22 63.362 -9.817 -8.058 1.00 0.76 H new ATOM 0 HB3 ALA A 22 62.981 -9.559 -6.339 1.00 0.76 H new ATOM 357 N ALA A 23 62.485 -6.375 -5.621 1.00 0.51 N ATOM 358 CA ALA A 23 61.656 -5.628 -4.630 1.00 0.47 C ATOM 359 C ALA A 23 61.862 -4.120 -4.796 1.00 0.43 C ATOM 360 O ALA A 23 60.964 -3.335 -4.569 1.00 0.46 O ATOM 361 CB ALA A 23 62.162 -6.087 -3.262 1.00 0.58 C ATOM 0 H ALA A 23 63.493 -6.309 -5.482 1.00 0.51 H new ATOM 0 HA ALA A 23 60.591 -5.820 -4.758 1.00 0.47 H new ATOM 0 HB1 ALA A 23 61.600 -5.581 -2.477 1.00 0.58 H new ATOM 0 HB2 ALA A 23 62.027 -7.164 -3.167 1.00 0.58 H new ATOM 0 HB3 ALA A 23 63.220 -5.844 -3.165 1.00 0.58 H new ATOM 367 N PHE A 24 63.038 -3.711 -5.185 1.00 0.54 N ATOM 368 CA PHE A 24 63.299 -2.253 -5.360 1.00 0.56 C ATOM 369 C PHE A 24 62.701 -1.761 -6.681 1.00 0.56 C ATOM 370 O PHE A 24 62.132 -0.690 -6.754 1.00 0.60 O ATOM 371 CB PHE A 24 64.823 -2.126 -5.380 1.00 0.66 C ATOM 372 CG PHE A 24 65.210 -0.765 -5.903 1.00 0.60 C ATOM 373 CD1 PHE A 24 65.265 0.331 -5.034 1.00 1.24 C ATOM 374 CD2 PHE A 24 65.514 -0.599 -7.259 1.00 1.45 C ATOM 375 CE1 PHE A 24 65.625 1.593 -5.521 1.00 1.24 C ATOM 376 CE2 PHE A 24 65.874 0.664 -7.746 1.00 1.61 C ATOM 377 CZ PHE A 24 65.929 1.760 -6.877 1.00 0.94 C ATOM 0 H PHE A 24 63.829 -4.322 -5.389 1.00 0.54 H new ATOM 0 HA PHE A 24 62.849 -1.654 -4.568 1.00 0.56 H new ATOM 0 HB2 PHE A 24 65.223 -2.268 -4.376 1.00 0.66 H new ATOM 0 HB3 PHE A 24 65.255 -2.905 -6.009 1.00 0.66 H new ATOM 0 HD1 PHE A 24 65.030 0.203 -3.988 1.00 1.24 H new ATOM 0 HD2 PHE A 24 65.471 -1.444 -7.930 1.00 1.45 H new ATOM 0 HE1 PHE A 24 65.668 2.438 -4.850 1.00 1.24 H new ATOM 0 HE2 PHE A 24 66.109 0.792 -8.792 1.00 1.61 H new ATOM 0 HZ PHE A 24 66.206 2.734 -7.253 1.00 0.94 H new ATOM 387 N ASP A 25 62.826 -2.533 -7.725 1.00 0.58 N ATOM 388 CA ASP A 25 62.263 -2.105 -9.039 1.00 0.64 C ATOM 389 C ASP A 25 60.738 -2.004 -8.955 1.00 0.66 C ATOM 390 O ASP A 25 60.102 -1.374 -9.777 1.00 0.76 O ATOM 391 CB ASP A 25 62.675 -3.202 -10.022 1.00 0.68 C ATOM 392 CG ASP A 25 63.879 -2.731 -10.838 1.00 1.05 C ATOM 393 OD1 ASP A 25 64.562 -1.829 -10.381 1.00 1.58 O ATOM 394 OD2 ASP A 25 64.098 -3.278 -11.906 1.00 1.78 O ATOM 0 H ASP A 25 63.292 -3.440 -7.726 1.00 0.58 H new ATOM 0 HA ASP A 25 62.628 -1.125 -9.345 1.00 0.64 H new ATOM 0 HB2 ASP A 25 62.924 -4.115 -9.481 1.00 0.68 H new ATOM 0 HB3 ASP A 25 61.844 -3.441 -10.685 1.00 0.68 H new ATOM 399 N ILE A 26 60.146 -2.621 -7.970 1.00 0.61 N ATOM 400 CA ILE A 26 58.663 -2.561 -7.835 1.00 0.67 C ATOM 401 C ILE A 26 58.228 -1.191 -7.305 1.00 0.73 C ATOM 402 O ILE A 26 57.057 -0.938 -7.099 1.00 0.99 O ATOM 403 CB ILE A 26 58.315 -3.660 -6.837 1.00 0.70 C ATOM 404 CG1 ILE A 26 58.636 -5.020 -7.458 1.00 0.66 C ATOM 405 CG2 ILE A 26 56.823 -3.590 -6.501 1.00 0.83 C ATOM 406 CD1 ILE A 26 58.008 -6.128 -6.615 1.00 0.84 C ATOM 0 H ILE A 26 60.625 -3.165 -7.252 1.00 0.61 H new ATOM 0 HA ILE A 26 58.156 -2.701 -8.790 1.00 0.67 H new ATOM 0 HB ILE A 26 58.897 -3.527 -5.925 1.00 0.70 H new ATOM 0 HG12 ILE A 26 58.255 -5.065 -8.478 1.00 0.66 H new ATOM 0 HG13 ILE A 26 59.716 -5.160 -7.515 1.00 0.66 H new ATOM 0 HG21 ILE A 26 56.573 -4.375 -5.788 1.00 0.83 H new ATOM 0 HG22 ILE A 26 56.593 -2.618 -6.065 1.00 0.83 H new ATOM 0 HG23 ILE A 26 56.238 -3.727 -7.411 1.00 0.83 H new ATOM 0 HD11 ILE A 26 58.237 -7.097 -7.058 1.00 0.84 H new ATOM 0 HD12 ILE A 26 58.411 -6.088 -5.603 1.00 0.84 H new ATOM 0 HD13 ILE A 26 56.927 -5.991 -6.581 1.00 0.84 H new ATOM 418 N PHE A 27 59.161 -0.305 -7.083 1.00 0.57 N ATOM 419 CA PHE A 27 58.798 1.047 -6.566 1.00 0.63 C ATOM 420 C PHE A 27 59.506 2.133 -7.381 1.00 0.59 C ATOM 421 O PHE A 27 59.815 3.195 -6.879 1.00 0.67 O ATOM 422 CB PHE A 27 59.282 1.061 -5.117 1.00 0.70 C ATOM 423 CG PHE A 27 58.551 -0.001 -4.331 1.00 0.67 C ATOM 424 CD1 PHE A 27 59.005 -1.325 -4.357 1.00 1.44 C ATOM 425 CD2 PHE A 27 57.419 0.336 -3.580 1.00 1.17 C ATOM 426 CE1 PHE A 27 58.328 -2.311 -3.629 1.00 1.65 C ATOM 427 CE2 PHE A 27 56.743 -0.649 -2.852 1.00 1.20 C ATOM 428 CZ PHE A 27 57.196 -1.973 -2.877 1.00 1.09 C ATOM 0 H PHE A 27 60.158 -0.458 -7.237 1.00 0.57 H new ATOM 0 HA PHE A 27 57.728 1.243 -6.639 1.00 0.63 H new ATOM 0 HB2 PHE A 27 60.356 0.881 -5.080 1.00 0.70 H new ATOM 0 HB3 PHE A 27 59.107 2.041 -4.674 1.00 0.70 H new ATOM 0 HD1 PHE A 27 59.877 -1.586 -4.938 1.00 1.44 H new ATOM 0 HD2 PHE A 27 57.067 1.357 -3.563 1.00 1.17 H new ATOM 0 HE1 PHE A 27 58.679 -3.332 -3.647 1.00 1.65 H new ATOM 0 HE2 PHE A 27 55.871 -0.388 -2.270 1.00 1.20 H new ATOM 0 HZ PHE A 27 56.673 -2.734 -2.317 1.00 1.09 H new ATOM 438 N VAL A 28 59.764 1.873 -8.634 1.00 0.58 N ATOM 439 CA VAL A 28 60.452 2.892 -9.481 1.00 0.59 C ATOM 440 C VAL A 28 59.450 3.551 -10.432 1.00 0.64 C ATOM 441 O VAL A 28 59.812 4.069 -11.469 1.00 0.73 O ATOM 442 CB VAL A 28 61.503 2.108 -10.266 1.00 0.60 C ATOM 443 CG1 VAL A 28 62.243 3.054 -11.214 1.00 1.41 C ATOM 444 CG2 VAL A 28 62.502 1.480 -9.292 1.00 1.37 C ATOM 0 H VAL A 28 59.529 1.001 -9.108 1.00 0.58 H new ATOM 0 HA VAL A 28 60.898 3.690 -8.888 1.00 0.59 H new ATOM 0 HB VAL A 28 61.014 1.323 -10.844 1.00 0.60 H new ATOM 0 HG11 VAL A 28 62.993 2.495 -11.774 1.00 1.41 H new ATOM 0 HG12 VAL A 28 61.532 3.503 -11.908 1.00 1.41 H new ATOM 0 HG13 VAL A 28 62.732 3.839 -10.637 1.00 1.41 H new ATOM 0 HG21 VAL A 28 63.252 0.920 -9.851 1.00 1.37 H new ATOM 0 HG22 VAL A 28 62.990 2.265 -8.715 1.00 1.37 H new ATOM 0 HG23 VAL A 28 61.976 0.806 -8.616 1.00 1.37 H new ATOM 454 N LEU A 29 58.191 3.533 -10.088 1.00 0.75 N ATOM 455 CA LEU A 29 57.166 4.158 -10.973 1.00 0.91 C ATOM 456 C LEU A 29 57.508 5.629 -11.222 1.00 1.10 C ATOM 457 O LEU A 29 57.119 6.503 -10.473 1.00 1.54 O ATOM 458 CB LEU A 29 55.851 4.035 -10.203 1.00 1.17 C ATOM 459 CG LEU A 29 55.960 4.798 -8.883 1.00 1.49 C ATOM 460 CD1 LEU A 29 54.907 5.907 -8.846 1.00 2.09 C ATOM 461 CD2 LEU A 29 55.725 3.834 -7.717 1.00 1.73 C ATOM 0 H LEU A 29 57.828 3.113 -9.233 1.00 0.75 H new ATOM 0 HA LEU A 29 57.113 3.676 -11.949 1.00 0.91 H new ATOM 0 HB2 LEU A 29 55.030 4.433 -10.799 1.00 1.17 H new ATOM 0 HB3 LEU A 29 55.626 2.986 -10.011 1.00 1.17 H new ATOM 0 HG LEU A 29 56.954 5.238 -8.798 1.00 1.49 H new ATOM 0 HD11 LEU A 29 54.985 6.451 -7.905 1.00 2.09 H new ATOM 0 HD12 LEU A 29 55.072 6.593 -9.677 1.00 2.09 H new ATOM 0 HD13 LEU A 29 53.913 5.468 -8.930 1.00 2.09 H new ATOM 0 HD21 LEU A 29 55.802 4.377 -6.775 1.00 1.73 H new ATOM 0 HD22 LEU A 29 54.731 3.395 -7.802 1.00 1.73 H new ATOM 0 HD23 LEU A 29 56.474 3.043 -7.742 1.00 1.73 H new ATOM 473 N GLY A 30 58.234 5.910 -12.270 1.00 1.47 N ATOM 474 CA GLY A 30 58.600 7.323 -12.568 1.00 1.89 C ATOM 475 C GLY A 30 59.878 7.692 -11.811 1.00 1.94 C ATOM 476 O GLY A 30 59.932 7.635 -10.599 1.00 2.46 O ATOM 0 H GLY A 30 58.589 5.221 -12.933 1.00 1.47 H new ATOM 0 HA2 GLY A 30 58.750 7.452 -13.640 1.00 1.89 H new ATOM 0 HA3 GLY A 30 57.788 7.989 -12.277 1.00 1.89 H new ATOM 480 N ALA A 31 60.908 8.070 -12.518 1.00 1.89 N ATOM 481 CA ALA A 31 62.181 8.442 -11.838 1.00 2.14 C ATOM 482 C ALA A 31 63.259 8.766 -12.875 1.00 2.28 C ATOM 483 O ALA A 31 62.993 8.843 -14.058 1.00 2.46 O ATOM 484 CB ALA A 31 62.572 7.205 -11.028 1.00 1.97 C ATOM 0 H ALA A 31 60.923 8.137 -13.536 1.00 1.89 H new ATOM 0 HA ALA A 31 62.071 9.325 -11.208 1.00 2.14 H new ATOM 0 HB1 ALA A 31 63.503 7.398 -10.495 1.00 1.97 H new ATOM 0 HB2 ALA A 31 61.784 6.976 -10.310 1.00 1.97 H new ATOM 0 HB3 ALA A 31 62.708 6.358 -11.700 1.00 1.97 H new ATOM 490 N GLU A 32 64.475 8.957 -12.440 1.00 2.73 N ATOM 491 CA GLU A 32 65.569 9.276 -13.401 1.00 2.98 C ATOM 492 C GLU A 32 66.026 8.005 -14.124 1.00 2.33 C ATOM 493 O GLU A 32 66.142 7.975 -15.333 1.00 2.34 O ATOM 494 CB GLU A 32 66.699 9.840 -12.539 1.00 3.71 C ATOM 495 CG GLU A 32 66.318 11.237 -12.047 1.00 4.48 C ATOM 496 CD GLU A 32 67.235 11.640 -10.890 1.00 5.14 C ATOM 497 OE1 GLU A 32 68.385 11.948 -11.153 1.00 5.71 O ATOM 498 OE2 GLU A 32 66.771 11.634 -9.762 1.00 5.38 O ATOM 0 H GLU A 32 64.758 8.906 -11.461 1.00 2.73 H new ATOM 0 HA GLU A 32 65.252 9.981 -14.170 1.00 2.98 H new ATOM 0 HB2 GLU A 32 66.886 9.182 -11.690 1.00 3.71 H new ATOM 0 HB3 GLU A 32 67.623 9.886 -13.116 1.00 3.71 H new ATOM 0 HG2 GLU A 32 66.405 11.957 -12.861 1.00 4.48 H new ATOM 0 HG3 GLU A 32 65.278 11.248 -11.721 1.00 4.48 H new ATOM 505 N ASP A 33 66.283 6.956 -13.393 1.00 2.13 N ATOM 506 CA ASP A 33 66.729 5.687 -14.039 1.00 2.25 C ATOM 507 C ASP A 33 66.822 4.568 -12.999 1.00 1.67 C ATOM 508 O ASP A 33 67.881 4.274 -12.481 1.00 2.00 O ATOM 509 CB ASP A 33 68.110 6.000 -14.616 1.00 3.20 C ATOM 510 CG ASP A 33 68.755 4.710 -15.127 1.00 3.87 C ATOM 511 OD1 ASP A 33 68.312 4.216 -16.151 1.00 4.49 O ATOM 512 OD2 ASP A 33 69.680 4.239 -14.486 1.00 4.16 O ATOM 0 H ASP A 33 66.204 6.921 -12.377 1.00 2.13 H new ATOM 0 HA ASP A 33 66.034 5.348 -14.807 1.00 2.25 H new ATOM 0 HB2 ASP A 33 68.021 6.721 -15.428 1.00 3.20 H new ATOM 0 HB3 ASP A 33 68.740 6.456 -13.852 1.00 3.20 H new ATOM 517 N GLY A 34 65.720 3.941 -12.689 1.00 1.10 N ATOM 518 CA GLY A 34 65.744 2.842 -11.683 1.00 1.18 C ATOM 519 C GLY A 34 65.793 3.439 -10.276 1.00 0.92 C ATOM 520 O GLY A 34 66.581 3.033 -9.445 1.00 1.03 O ATOM 0 H GLY A 34 64.804 4.143 -13.089 1.00 1.10 H new ATOM 0 HA2 GLY A 34 64.859 2.215 -11.793 1.00 1.18 H new ATOM 0 HA3 GLY A 34 66.611 2.202 -11.848 1.00 1.18 H new ATOM 524 N CYS A 35 64.955 4.401 -10.000 1.00 0.78 N ATOM 525 CA CYS A 35 64.952 5.024 -8.646 1.00 0.68 C ATOM 526 C CYS A 35 63.528 5.062 -8.085 1.00 0.69 C ATOM 527 O CYS A 35 62.561 5.005 -8.818 1.00 0.89 O ATOM 528 CB CYS A 35 65.481 6.442 -8.862 1.00 0.78 C ATOM 529 SG CYS A 35 66.996 6.377 -9.850 1.00 1.27 S ATOM 0 H CYS A 35 64.272 4.783 -10.654 1.00 0.78 H new ATOM 0 HA CYS A 35 65.559 4.466 -7.933 1.00 0.68 H new ATOM 0 HB2 CYS A 35 64.730 7.049 -9.368 1.00 0.78 H new ATOM 0 HB3 CYS A 35 65.681 6.917 -7.902 1.00 0.78 H new ATOM 0 HG CYS A 35 67.446 7.583 -10.035 1.00 1.27 H new ATOM 535 N ILE A 36 63.392 5.157 -6.791 1.00 0.57 N ATOM 536 CA ILE A 36 62.028 5.197 -6.187 1.00 0.57 C ATOM 537 C ILE A 36 61.904 6.392 -5.237 1.00 0.50 C ATOM 538 O ILE A 36 62.874 7.055 -4.928 1.00 0.60 O ATOM 539 CB ILE A 36 61.894 3.883 -5.418 1.00 0.63 C ATOM 540 CG1 ILE A 36 62.814 3.910 -4.196 1.00 0.60 C ATOM 541 CG2 ILE A 36 62.289 2.719 -6.327 1.00 0.72 C ATOM 542 CD1 ILE A 36 62.728 2.569 -3.464 1.00 0.75 C ATOM 0 H ILE A 36 64.164 5.209 -6.126 1.00 0.57 H new ATOM 0 HA ILE A 36 61.247 5.308 -6.940 1.00 0.57 H new ATOM 0 HB ILE A 36 60.862 3.757 -5.092 1.00 0.63 H new ATOM 0 HG12 ILE A 36 63.841 4.103 -4.505 1.00 0.60 H new ATOM 0 HG13 ILE A 36 62.525 4.721 -3.527 1.00 0.60 H new ATOM 0 HG21 ILE A 36 62.194 1.781 -5.780 1.00 0.72 H new ATOM 0 HG22 ILE A 36 61.634 2.699 -7.198 1.00 0.72 H new ATOM 0 HG23 ILE A 36 63.321 2.846 -6.653 1.00 0.72 H new ATOM 0 HD11 ILE A 36 63.383 2.587 -2.593 1.00 0.75 H new ATOM 0 HD12 ILE A 36 61.701 2.395 -3.142 1.00 0.75 H new ATOM 0 HD13 ILE A 36 63.038 1.768 -4.135 1.00 0.75 H new ATOM 554 N SER A 37 60.717 6.669 -4.772 1.00 0.54 N ATOM 555 CA SER A 37 60.529 7.821 -3.842 1.00 0.50 C ATOM 556 C SER A 37 60.763 7.377 -2.396 1.00 0.48 C ATOM 557 O SER A 37 60.278 6.350 -1.966 1.00 0.60 O ATOM 558 CB SER A 37 59.079 8.259 -4.040 1.00 0.55 C ATOM 559 OG SER A 37 58.830 9.424 -3.263 1.00 1.02 O ATOM 0 H SER A 37 59.869 6.148 -4.995 1.00 0.54 H new ATOM 0 HA SER A 37 61.230 8.631 -4.043 1.00 0.50 H new ATOM 0 HB2 SER A 37 58.889 8.463 -5.094 1.00 0.55 H new ATOM 0 HB3 SER A 37 58.401 7.458 -3.744 1.00 0.55 H new ATOM 0 HG SER A 37 57.901 9.709 -3.389 1.00 1.02 H new ATOM 565 N THR A 38 61.504 8.143 -1.643 1.00 0.48 N ATOM 566 CA THR A 38 61.768 7.764 -0.225 1.00 0.53 C ATOM 567 C THR A 38 60.455 7.422 0.483 1.00 0.53 C ATOM 568 O THR A 38 60.438 6.728 1.480 1.00 0.59 O ATOM 569 CB THR A 38 62.408 9.002 0.404 1.00 0.64 C ATOM 570 OG1 THR A 38 61.537 10.114 0.251 1.00 0.62 O ATOM 571 CG2 THR A 38 63.742 9.297 -0.284 1.00 0.85 C ATOM 0 H THR A 38 61.938 9.014 -1.948 1.00 0.48 H new ATOM 0 HA THR A 38 62.411 6.887 -0.145 1.00 0.53 H new ATOM 0 HB THR A 38 62.583 8.820 1.464 1.00 0.64 H new ATOM 0 HG1 THR A 38 61.946 10.908 0.655 1.00 0.62 H new ATOM 0 HG21 THR A 38 64.196 10.180 0.166 1.00 0.85 H new ATOM 0 HG22 THR A 38 64.410 8.444 -0.164 1.00 0.85 H new ATOM 0 HG23 THR A 38 63.572 9.478 -1.345 1.00 0.85 H new ATOM 579 N LYS A 39 59.355 7.905 -0.026 1.00 0.60 N ATOM 580 CA LYS A 39 58.042 7.610 0.618 1.00 0.73 C ATOM 581 C LYS A 39 57.697 6.127 0.460 1.00 0.66 C ATOM 582 O LYS A 39 57.115 5.518 1.335 1.00 0.87 O ATOM 583 CB LYS A 39 57.032 8.478 -0.132 1.00 0.90 C ATOM 584 CG LYS A 39 56.837 9.796 0.618 1.00 1.78 C ATOM 585 CD LYS A 39 57.484 10.935 -0.173 1.00 2.12 C ATOM 586 CE LYS A 39 57.695 12.139 0.748 1.00 2.70 C ATOM 587 NZ LYS A 39 57.225 13.312 -0.040 1.00 2.96 N ATOM 0 H LYS A 39 59.308 8.491 -0.860 1.00 0.60 H new ATOM 0 HA LYS A 39 58.048 7.822 1.687 1.00 0.73 H new ATOM 0 HB2 LYS A 39 57.385 8.672 -1.145 1.00 0.90 H new ATOM 0 HB3 LYS A 39 56.081 7.953 -0.221 1.00 0.90 H new ATOM 0 HG2 LYS A 39 55.774 9.994 0.757 1.00 1.78 H new ATOM 0 HG3 LYS A 39 57.281 9.731 1.611 1.00 1.78 H new ATOM 0 HD2 LYS A 39 58.438 10.609 -0.587 1.00 2.12 H new ATOM 0 HD3 LYS A 39 56.850 11.214 -1.015 1.00 2.12 H new ATOM 0 HE2 LYS A 39 57.129 12.032 1.673 1.00 2.70 H new ATOM 0 HE3 LYS A 39 58.744 12.245 1.026 1.00 2.70 H new ATOM 0 HZ1 LYS A 39 57.338 14.178 0.525 1.00 2.96 H new ATOM 0 HZ2 LYS A 39 57.786 13.392 -0.912 1.00 2.96 H new ATOM 0 HZ3 LYS A 39 56.222 13.187 -0.285 1.00 2.96 H new ATOM 601 N GLU A 40 58.049 5.543 -0.652 1.00 0.52 N ATOM 602 CA GLU A 40 57.739 4.101 -0.869 1.00 0.56 C ATOM 603 C GLU A 40 58.786 3.222 -0.178 1.00 0.52 C ATOM 604 O GLU A 40 58.515 2.099 0.199 1.00 0.59 O ATOM 605 CB GLU A 40 57.793 3.908 -2.384 1.00 0.71 C ATOM 606 CG GLU A 40 56.694 4.744 -3.045 1.00 1.06 C ATOM 607 CD GLU A 40 55.324 4.229 -2.600 1.00 1.41 C ATOM 608 OE1 GLU A 40 54.962 4.471 -1.460 1.00 1.60 O ATOM 609 OE2 GLU A 40 54.659 3.600 -3.407 1.00 2.23 O ATOM 0 H GLU A 40 58.538 6.002 -1.420 1.00 0.52 H new ATOM 0 HA GLU A 40 56.770 3.822 -0.456 1.00 0.56 H new ATOM 0 HB2 GLU A 40 58.770 4.206 -2.765 1.00 0.71 H new ATOM 0 HB3 GLU A 40 57.662 2.855 -2.632 1.00 0.71 H new ATOM 0 HG2 GLU A 40 56.806 5.793 -2.772 1.00 1.06 H new ATOM 0 HG3 GLU A 40 56.781 4.686 -4.130 1.00 1.06 H new ATOM 616 N LEU A 41 59.980 3.725 -0.013 1.00 0.51 N ATOM 617 CA LEU A 41 61.046 2.920 0.653 1.00 0.54 C ATOM 618 C LEU A 41 60.474 2.160 1.853 1.00 0.56 C ATOM 619 O LEU A 41 60.912 1.075 2.179 1.00 0.70 O ATOM 620 CB LEU A 41 62.082 3.944 1.116 1.00 0.62 C ATOM 621 CG LEU A 41 63.478 3.318 1.079 1.00 0.64 C ATOM 622 CD1 LEU A 41 64.457 4.210 1.845 1.00 1.18 C ATOM 623 CD2 LEU A 41 63.436 1.934 1.733 1.00 1.40 C ATOM 0 H LEU A 41 60.264 4.658 -0.310 1.00 0.51 H new ATOM 0 HA LEU A 41 61.475 2.174 -0.017 1.00 0.54 H new ATOM 0 HB2 LEU A 41 62.050 4.824 0.473 1.00 0.62 H new ATOM 0 HB3 LEU A 41 61.850 4.279 2.127 1.00 0.62 H new ATOM 0 HG LEU A 41 63.804 3.222 0.043 1.00 0.64 H new ATOM 0 HD11 LEU A 41 65.452 3.765 1.819 1.00 1.18 H new ATOM 0 HD12 LEU A 41 64.489 5.196 1.382 1.00 1.18 H new ATOM 0 HD13 LEU A 41 64.129 4.305 2.880 1.00 1.18 H new ATOM 0 HD21 LEU A 41 64.431 1.489 1.706 1.00 1.40 H new ATOM 0 HD22 LEU A 41 63.109 2.031 2.768 1.00 1.40 H new ATOM 0 HD23 LEU A 41 62.738 1.296 1.190 1.00 1.40 H new ATOM 635 N GLY A 42 59.499 2.722 2.515 1.00 0.57 N ATOM 636 CA GLY A 42 58.903 2.032 3.694 1.00 0.60 C ATOM 637 C GLY A 42 58.419 0.640 3.285 1.00 0.55 C ATOM 638 O GLY A 42 58.990 -0.363 3.665 1.00 0.57 O ATOM 0 H GLY A 42 59.090 3.629 2.290 1.00 0.57 H new ATOM 0 HA2 GLY A 42 59.641 1.951 4.492 1.00 0.60 H new ATOM 0 HA3 GLY A 42 58.071 2.616 4.087 1.00 0.60 H new ATOM 642 N LYS A 43 57.367 0.569 2.515 1.00 0.57 N ATOM 643 CA LYS A 43 56.847 -0.762 2.085 1.00 0.58 C ATOM 644 C LYS A 43 57.988 -1.626 1.541 1.00 0.56 C ATOM 645 O LYS A 43 57.953 -2.838 1.622 1.00 0.60 O ATOM 646 CB LYS A 43 55.834 -0.453 0.982 1.00 0.65 C ATOM 647 CG LYS A 43 54.420 -0.725 1.498 1.00 0.99 C ATOM 648 CD LYS A 43 53.952 0.455 2.351 1.00 1.28 C ATOM 649 CE LYS A 43 54.510 0.314 3.768 1.00 1.53 C ATOM 650 NZ LYS A 43 53.410 0.771 4.662 1.00 1.86 N ATOM 0 H LYS A 43 56.846 1.373 2.165 1.00 0.57 H new ATOM 0 HA LYS A 43 56.396 -1.315 2.909 1.00 0.58 H new ATOM 0 HB2 LYS A 43 55.925 0.588 0.671 1.00 0.65 H new ATOM 0 HB3 LYS A 43 56.037 -1.067 0.105 1.00 0.65 H new ATOM 0 HG2 LYS A 43 53.739 -0.875 0.661 1.00 0.99 H new ATOM 0 HG3 LYS A 43 54.407 -1.642 2.088 1.00 0.99 H new ATOM 0 HD2 LYS A 43 54.288 1.393 1.908 1.00 1.28 H new ATOM 0 HD3 LYS A 43 52.863 0.488 2.379 1.00 1.28 H new ATOM 0 HE2 LYS A 43 54.789 -0.718 3.981 1.00 1.53 H new ATOM 0 HE3 LYS A 43 55.405 0.921 3.902 1.00 1.53 H new ATOM 0 HZ1 LYS A 43 53.718 0.704 5.653 1.00 1.86 H new ATOM 0 HZ2 LYS A 43 53.170 1.758 4.440 1.00 1.86 H new ATOM 0 HZ3 LYS A 43 52.573 0.171 4.518 1.00 1.86 H new ATOM 664 N VAL A 44 58.997 -1.013 0.986 1.00 0.54 N ATOM 665 CA VAL A 44 60.136 -1.802 0.436 1.00 0.56 C ATOM 666 C VAL A 44 60.964 -2.403 1.577 1.00 0.59 C ATOM 667 O VAL A 44 61.491 -3.491 1.467 1.00 0.57 O ATOM 668 CB VAL A 44 60.963 -0.790 -0.362 1.00 0.59 C ATOM 669 CG1 VAL A 44 62.377 -1.332 -0.576 1.00 1.36 C ATOM 670 CG2 VAL A 44 60.301 -0.555 -1.722 1.00 1.36 C ATOM 0 H VAL A 44 59.082 -0.001 0.889 1.00 0.54 H new ATOM 0 HA VAL A 44 59.805 -2.636 -0.183 1.00 0.56 H new ATOM 0 HB VAL A 44 61.015 0.148 0.190 1.00 0.59 H new ATOM 0 HG11 VAL A 44 62.962 -0.609 -1.144 1.00 1.36 H new ATOM 0 HG12 VAL A 44 62.851 -1.503 0.390 1.00 1.36 H new ATOM 0 HG13 VAL A 44 62.327 -2.271 -1.127 1.00 1.36 H new ATOM 0 HG21 VAL A 44 60.887 0.165 -2.293 1.00 1.36 H new ATOM 0 HG22 VAL A 44 60.250 -1.496 -2.269 1.00 1.36 H new ATOM 0 HG23 VAL A 44 59.293 -0.166 -1.574 1.00 1.36 H new ATOM 680 N MET A 45 61.085 -1.702 2.672 1.00 0.74 N ATOM 681 CA MET A 45 61.880 -2.237 3.815 1.00 0.84 C ATOM 682 C MET A 45 61.078 -3.302 4.566 1.00 0.86 C ATOM 683 O MET A 45 61.574 -4.371 4.863 1.00 0.89 O ATOM 684 CB MET A 45 62.143 -1.029 4.715 1.00 0.96 C ATOM 685 CG MET A 45 63.500 -0.416 4.365 1.00 1.12 C ATOM 686 SD MET A 45 64.478 -0.210 5.873 1.00 1.48 S ATOM 687 CE MET A 45 65.601 1.063 5.245 1.00 0.73 C ATOM 0 H MET A 45 60.669 -0.783 2.825 1.00 0.74 H new ATOM 0 HA MET A 45 62.806 -2.710 3.488 1.00 0.84 H new ATOM 0 HB2 MET A 45 61.354 -0.288 4.587 1.00 0.96 H new ATOM 0 HB3 MET A 45 62.128 -1.332 5.762 1.00 0.96 H new ATOM 0 HG2 MET A 45 64.030 -1.057 3.661 1.00 1.12 H new ATOM 0 HG3 MET A 45 63.360 0.548 3.875 1.00 1.12 H new ATOM 0 HE1 MET A 45 66.306 1.345 6.028 1.00 0.73 H new ATOM 0 HE2 MET A 45 66.149 0.674 4.387 1.00 0.73 H new ATOM 0 HE3 MET A 45 65.026 1.938 4.942 1.00 0.73 H new ATOM 697 N ARG A 46 59.843 -3.019 4.877 1.00 0.94 N ATOM 698 CA ARG A 46 59.012 -4.017 5.611 1.00 1.04 C ATOM 699 C ARG A 46 58.709 -5.220 4.712 1.00 1.00 C ATOM 700 O ARG A 46 58.150 -6.207 5.148 1.00 1.04 O ATOM 701 CB ARG A 46 57.724 -3.275 5.964 1.00 1.21 C ATOM 702 CG ARG A 46 57.083 -2.734 4.685 1.00 1.04 C ATOM 703 CD ARG A 46 55.873 -3.596 4.316 1.00 1.77 C ATOM 704 NE ARG A 46 54.992 -3.557 5.517 1.00 2.29 N ATOM 705 CZ ARG A 46 53.785 -4.048 5.456 1.00 2.76 C ATOM 706 NH1 ARG A 46 53.609 -5.321 5.226 1.00 3.10 N ATOM 707 NH2 ARG A 46 52.753 -3.267 5.624 1.00 3.45 N ATOM 0 H ARG A 46 59.373 -2.141 4.655 1.00 0.94 H new ATOM 0 HA ARG A 46 59.517 -4.403 6.496 1.00 1.04 H new ATOM 0 HB2 ARG A 46 57.033 -3.946 6.475 1.00 1.21 H new ATOM 0 HB3 ARG A 46 57.939 -2.456 6.651 1.00 1.21 H new ATOM 0 HG2 ARG A 46 56.775 -1.699 4.830 1.00 1.04 H new ATOM 0 HG3 ARG A 46 57.808 -2.740 3.872 1.00 1.04 H new ATOM 0 HD2 ARG A 46 55.361 -3.202 3.438 1.00 1.77 H new ATOM 0 HD3 ARG A 46 56.173 -4.617 4.079 1.00 1.77 H new ATOM 0 HE ARG A 46 55.333 -3.147 6.386 1.00 2.29 H new ATOM 0 HH11 ARG A 46 54.415 -5.932 5.094 1.00 3.10 H new ATOM 0 HH12 ARG A 46 52.665 -5.705 5.178 1.00 3.10 H new ATOM 0 HH21 ARG A 46 52.890 -2.272 5.803 1.00 3.45 H new ATOM 0 HH22 ARG A 46 51.809 -3.651 5.576 1.00 3.45 H new ATOM 721 N MET A 47 59.075 -5.147 3.462 1.00 0.98 N ATOM 722 CA MET A 47 58.807 -6.288 2.538 1.00 1.04 C ATOM 723 C MET A 47 59.816 -7.414 2.778 1.00 0.99 C ATOM 724 O MET A 47 59.478 -8.580 2.745 1.00 1.07 O ATOM 725 CB MET A 47 58.975 -5.707 1.134 1.00 1.19 C ATOM 726 CG MET A 47 57.624 -5.713 0.415 1.00 1.37 C ATOM 727 SD MET A 47 57.677 -6.891 -0.959 1.00 1.89 S ATOM 728 CE MET A 47 57.818 -5.677 -2.294 1.00 1.30 C ATOM 0 H MET A 47 59.548 -4.348 3.040 1.00 0.98 H new ATOM 0 HA MET A 47 57.815 -6.716 2.687 1.00 1.04 H new ATOM 0 HB2 MET A 47 59.363 -4.690 1.194 1.00 1.19 H new ATOM 0 HB3 MET A 47 59.701 -6.293 0.571 1.00 1.19 H new ATOM 0 HG2 MET A 47 56.831 -5.985 1.111 1.00 1.37 H new ATOM 0 HG3 MET A 47 57.393 -4.715 0.043 1.00 1.37 H new ATOM 0 HE1 MET A 47 57.867 -6.194 -3.252 1.00 1.30 H new ATOM 0 HE2 MET A 47 56.949 -5.019 -2.280 1.00 1.30 H new ATOM 0 HE3 MET A 47 58.723 -5.086 -2.154 1.00 1.30 H new ATOM 738 N LEU A 48 61.054 -7.074 3.017 1.00 0.93 N ATOM 739 CA LEU A 48 62.083 -8.127 3.256 1.00 0.98 C ATOM 740 C LEU A 48 62.108 -8.517 4.737 1.00 1.32 C ATOM 741 O LEU A 48 62.456 -9.626 5.090 1.00 1.80 O ATOM 742 CB LEU A 48 63.409 -7.484 2.848 1.00 1.21 C ATOM 743 CG LEU A 48 63.611 -7.641 1.341 1.00 1.28 C ATOM 744 CD1 LEU A 48 64.612 -6.595 0.848 1.00 2.11 C ATOM 745 CD2 LEU A 48 64.149 -9.043 1.042 1.00 1.86 C ATOM 0 H LEU A 48 61.397 -6.114 3.057 1.00 0.93 H new ATOM 0 HA LEU A 48 61.881 -9.038 2.692 1.00 0.98 H new ATOM 0 HB2 LEU A 48 63.411 -6.428 3.118 1.00 1.21 H new ATOM 0 HB3 LEU A 48 64.233 -7.952 3.387 1.00 1.21 H new ATOM 0 HG LEU A 48 62.658 -7.500 0.830 1.00 1.28 H new ATOM 0 HD11 LEU A 48 64.756 -6.707 -0.227 1.00 2.11 H new ATOM 0 HD12 LEU A 48 64.229 -5.597 1.061 1.00 2.11 H new ATOM 0 HD13 LEU A 48 65.565 -6.735 1.358 1.00 2.11 H new ATOM 0 HD21 LEU A 48 64.293 -9.156 -0.032 1.00 1.86 H new ATOM 0 HD22 LEU A 48 65.102 -9.184 1.553 1.00 1.86 H new ATOM 0 HD23 LEU A 48 63.436 -9.789 1.393 1.00 1.86 H new ATOM 757 N GLY A 49 61.743 -7.614 5.604 1.00 1.36 N ATOM 758 CA GLY A 49 61.748 -7.934 7.059 1.00 1.95 C ATOM 759 C GLY A 49 62.235 -6.717 7.847 1.00 1.43 C ATOM 760 O GLY A 49 62.098 -6.651 9.053 1.00 1.92 O ATOM 0 H GLY A 49 61.442 -6.669 5.368 1.00 1.36 H new ATOM 0 HA2 GLY A 49 60.746 -8.214 7.384 1.00 1.95 H new ATOM 0 HA3 GLY A 49 62.396 -8.789 7.252 1.00 1.95 H new ATOM 764 N GLN A 50 62.803 -5.753 7.175 1.00 1.21 N ATOM 765 CA GLN A 50 63.298 -4.540 7.886 1.00 1.01 C ATOM 766 C GLN A 50 62.166 -3.524 8.050 1.00 1.02 C ATOM 767 O GLN A 50 61.461 -3.210 7.111 1.00 1.23 O ATOM 768 CB GLN A 50 64.399 -3.976 6.986 1.00 1.43 C ATOM 769 CG GLN A 50 65.740 -4.607 7.365 1.00 1.58 C ATOM 770 CD GLN A 50 66.022 -4.357 8.847 1.00 2.45 C ATOM 771 OE1 GLN A 50 65.956 -5.265 9.651 1.00 3.08 O ATOM 772 NE2 GLN A 50 66.335 -3.154 9.245 1.00 3.14 N ATOM 0 H GLN A 50 62.946 -5.753 6.165 1.00 1.21 H new ATOM 0 HA GLN A 50 63.666 -4.769 8.886 1.00 1.01 H new ATOM 0 HB2 GLN A 50 64.170 -4.182 5.940 1.00 1.43 H new ATOM 0 HB3 GLN A 50 64.452 -2.893 7.093 1.00 1.43 H new ATOM 0 HG2 GLN A 50 65.720 -5.678 7.164 1.00 1.58 H new ATOM 0 HG3 GLN A 50 66.538 -4.183 6.756 1.00 1.58 H new ATOM 0 HE21 GLN A 50 66.390 -2.392 8.570 1.00 3.14 H new ATOM 0 HE22 GLN A 50 66.524 -2.976 10.231 1.00 3.14 H new ATOM 781 N ASN A 51 61.985 -3.008 9.234 1.00 0.98 N ATOM 782 CA ASN A 51 60.897 -2.012 9.455 1.00 1.08 C ATOM 783 C ASN A 51 61.337 -0.964 10.481 1.00 0.93 C ATOM 784 O ASN A 51 60.796 -0.891 11.567 1.00 1.15 O ATOM 785 CB ASN A 51 59.718 -2.826 9.987 1.00 1.52 C ATOM 786 CG ASN A 51 60.071 -3.402 11.359 1.00 1.82 C ATOM 787 OD1 ASN A 51 61.230 -3.580 11.677 1.00 2.25 O ATOM 788 ND2 ASN A 51 59.113 -3.704 12.192 1.00 2.47 N ATOM 0 H ASN A 51 62.543 -3.232 10.058 1.00 0.98 H new ATOM 0 HA ASN A 51 60.640 -1.472 8.544 1.00 1.08 H new ATOM 0 HB2 ASN A 51 58.832 -2.195 10.063 1.00 1.52 H new ATOM 0 HB3 ASN A 51 59.477 -3.632 9.294 1.00 1.52 H new ATOM 0 HD21 ASN A 51 59.337 -4.089 13.109 1.00 2.47 H new ATOM 0 HD22 ASN A 51 58.140 -3.555 11.926 1.00 2.47 H new ATOM 795 N PRO A 52 62.310 -0.186 10.096 1.00 0.72 N ATOM 796 CA PRO A 52 62.838 0.876 10.987 1.00 0.80 C ATOM 797 C PRO A 52 61.839 2.032 11.089 1.00 0.80 C ATOM 798 O PRO A 52 60.777 2.000 10.500 1.00 0.80 O ATOM 799 CB PRO A 52 64.118 1.325 10.289 1.00 0.85 C ATOM 800 CG PRO A 52 63.914 0.982 8.848 1.00 0.79 C ATOM 801 CD PRO A 52 63.006 -0.220 8.805 1.00 0.71 C ATOM 0 HA PRO A 52 63.012 0.533 12.007 1.00 0.80 H new ATOM 0 HB2 PRO A 52 64.285 2.394 10.420 1.00 0.85 H new ATOM 0 HB3 PRO A 52 64.990 0.814 10.697 1.00 0.85 H new ATOM 0 HG2 PRO A 52 63.470 1.820 8.311 1.00 0.79 H new ATOM 0 HG3 PRO A 52 64.866 0.763 8.365 1.00 0.79 H new ATOM 0 HD2 PRO A 52 62.305 -0.161 7.972 1.00 0.71 H new ATOM 0 HD3 PRO A 52 63.572 -1.143 8.681 1.00 0.71 H new ATOM 809 N THR A 53 62.172 3.053 11.831 1.00 0.87 N ATOM 810 CA THR A 53 61.240 4.209 11.966 1.00 0.92 C ATOM 811 C THR A 53 61.516 5.242 10.870 1.00 0.82 C ATOM 812 O THR A 53 62.604 5.304 10.334 1.00 0.76 O ATOM 813 CB THR A 53 61.538 4.797 13.346 1.00 1.08 C ATOM 814 OG1 THR A 53 62.923 4.658 13.629 1.00 1.26 O ATOM 815 CG2 THR A 53 60.721 4.056 14.406 1.00 1.54 C ATOM 0 H THR A 53 63.047 3.137 12.348 1.00 0.87 H new ATOM 0 HA THR A 53 60.196 3.913 11.866 1.00 0.92 H new ATOM 0 HB THR A 53 61.269 5.853 13.357 1.00 1.08 H new ATOM 0 HG1 THR A 53 63.037 4.244 14.510 1.00 1.26 H new ATOM 0 HG21 THR A 53 60.934 4.476 15.389 1.00 1.54 H new ATOM 0 HG22 THR A 53 59.659 4.164 14.188 1.00 1.54 H new ATOM 0 HG23 THR A 53 60.987 2.999 14.397 1.00 1.54 H new ATOM 823 N PRO A 54 60.511 6.021 10.575 1.00 0.82 N ATOM 824 CA PRO A 54 60.637 7.066 9.530 1.00 0.75 C ATOM 825 C PRO A 54 61.491 8.231 10.039 1.00 0.73 C ATOM 826 O PRO A 54 62.436 8.647 9.398 1.00 0.69 O ATOM 827 CB PRO A 54 59.196 7.512 9.297 1.00 0.83 C ATOM 828 CG PRO A 54 58.479 7.188 10.568 1.00 0.94 C ATOM 829 CD PRO A 54 59.176 6.001 11.181 1.00 0.93 C ATOM 0 HA PRO A 54 61.121 6.708 8.621 1.00 0.75 H new ATOM 0 HB2 PRO A 54 59.144 8.578 9.076 1.00 0.83 H new ATOM 0 HB3 PRO A 54 58.753 6.988 8.450 1.00 0.83 H new ATOM 0 HG2 PRO A 54 58.498 8.039 11.248 1.00 0.94 H new ATOM 0 HG3 PRO A 54 57.431 6.960 10.372 1.00 0.94 H new ATOM 0 HD2 PRO A 54 59.229 6.086 12.266 1.00 0.93 H new ATOM 0 HD3 PRO A 54 58.651 5.072 10.959 1.00 0.93 H new ATOM 837 N GLU A 55 61.165 8.759 11.187 1.00 0.85 N ATOM 838 CA GLU A 55 61.958 9.895 11.737 1.00 0.87 C ATOM 839 C GLU A 55 63.453 9.574 11.682 1.00 0.84 C ATOM 840 O GLU A 55 64.282 10.451 11.545 1.00 0.82 O ATOM 841 CB GLU A 55 61.494 10.033 13.188 1.00 1.02 C ATOM 842 CG GLU A 55 60.653 11.302 13.339 1.00 1.48 C ATOM 843 CD GLU A 55 60.703 11.777 14.792 1.00 2.02 C ATOM 844 OE1 GLU A 55 61.678 11.475 15.459 1.00 2.53 O ATOM 845 OE2 GLU A 55 59.765 12.435 15.211 1.00 2.57 O ATOM 0 H GLU A 55 60.384 8.453 11.768 1.00 0.85 H new ATOM 0 HA GLU A 55 61.810 10.814 11.170 1.00 0.87 H new ATOM 0 HB2 GLU A 55 60.909 9.160 13.478 1.00 1.02 H new ATOM 0 HB3 GLU A 55 62.356 10.074 13.854 1.00 1.02 H new ATOM 0 HG2 GLU A 55 61.030 12.082 12.677 1.00 1.48 H new ATOM 0 HG3 GLU A 55 59.622 11.105 13.045 1.00 1.48 H new ATOM 852 N GLU A 56 63.802 8.322 11.784 1.00 0.88 N ATOM 853 CA GLU A 56 65.243 7.942 11.734 1.00 0.91 C ATOM 854 C GLU A 56 65.655 7.661 10.288 1.00 0.80 C ATOM 855 O GLU A 56 66.646 8.169 9.802 1.00 0.81 O ATOM 856 CB GLU A 56 65.348 6.676 12.584 1.00 1.00 C ATOM 857 CG GLU A 56 65.149 7.034 14.058 1.00 1.44 C ATOM 858 CD GLU A 56 65.432 5.807 14.926 1.00 1.39 C ATOM 859 OE1 GLU A 56 65.380 4.708 14.399 1.00 1.79 O ATOM 860 OE2 GLU A 56 65.696 5.987 16.104 1.00 2.00 O ATOM 0 H GLU A 56 63.152 7.544 11.900 1.00 0.88 H new ATOM 0 HA GLU A 56 65.898 8.731 12.105 1.00 0.91 H new ATOM 0 HB2 GLU A 56 64.597 5.951 12.270 1.00 1.00 H new ATOM 0 HB3 GLU A 56 66.322 6.208 12.440 1.00 1.00 H new ATOM 0 HG2 GLU A 56 65.814 7.851 14.337 1.00 1.44 H new ATOM 0 HG3 GLU A 56 64.129 7.382 14.224 1.00 1.44 H new ATOM 867 N LEU A 57 64.895 6.858 9.597 1.00 0.75 N ATOM 868 CA LEU A 57 65.231 6.544 8.180 1.00 0.70 C ATOM 869 C LEU A 57 65.401 7.846 7.386 1.00 0.67 C ATOM 870 O LEU A 57 66.139 7.906 6.423 1.00 0.71 O ATOM 871 CB LEU A 57 64.032 5.722 7.679 1.00 0.69 C ATOM 872 CG LEU A 57 63.764 6.002 6.197 1.00 1.00 C ATOM 873 CD1 LEU A 57 63.201 4.744 5.533 1.00 1.51 C ATOM 874 CD2 LEU A 57 62.750 7.142 6.075 1.00 1.41 C ATOM 0 H LEU A 57 64.054 6.405 9.953 1.00 0.75 H new ATOM 0 HA LEU A 57 66.166 5.995 8.067 1.00 0.70 H new ATOM 0 HB2 LEU A 57 64.227 4.659 7.824 1.00 0.69 H new ATOM 0 HB3 LEU A 57 63.147 5.966 8.266 1.00 0.69 H new ATOM 0 HG LEU A 57 64.694 6.285 5.704 1.00 1.00 H new ATOM 0 HD11 LEU A 57 63.010 4.943 4.478 1.00 1.51 H new ATOM 0 HD12 LEU A 57 63.921 3.931 5.624 1.00 1.51 H new ATOM 0 HD13 LEU A 57 62.270 4.460 6.023 1.00 1.51 H new ATOM 0 HD21 LEU A 57 62.556 7.345 5.022 1.00 1.41 H new ATOM 0 HD22 LEU A 57 61.820 6.856 6.567 1.00 1.41 H new ATOM 0 HD23 LEU A 57 63.151 8.038 6.549 1.00 1.41 H new ATOM 886 N GLN A 58 64.724 8.888 7.784 1.00 0.68 N ATOM 887 CA GLN A 58 64.847 10.182 7.054 1.00 0.72 C ATOM 888 C GLN A 58 66.240 10.781 7.275 1.00 0.71 C ATOM 889 O GLN A 58 66.782 11.450 6.417 1.00 0.79 O ATOM 890 CB GLN A 58 63.774 11.085 7.662 1.00 0.79 C ATOM 891 CG GLN A 58 62.481 10.955 6.855 1.00 1.09 C ATOM 892 CD GLN A 58 62.758 11.282 5.387 1.00 1.67 C ATOM 893 OE1 GLN A 58 62.495 10.480 4.514 1.00 2.37 O ATOM 894 NE2 GLN A 58 63.286 12.435 5.076 1.00 2.20 N ATOM 0 H GLN A 58 64.091 8.899 8.583 1.00 0.68 H new ATOM 0 HA GLN A 58 64.717 10.063 5.978 1.00 0.72 H new ATOM 0 HB2 GLN A 58 63.596 10.808 8.701 1.00 0.79 H new ATOM 0 HB3 GLN A 58 64.113 12.121 7.662 1.00 0.79 H new ATOM 0 HG2 GLN A 58 62.085 9.944 6.944 1.00 1.09 H new ATOM 0 HG3 GLN A 58 61.723 11.630 7.252 1.00 1.09 H new ATOM 0 HE21 GLN A 58 63.507 13.109 5.809 1.00 2.20 H new ATOM 0 HE22 GLN A 58 63.477 12.662 4.100 1.00 2.20 H new ATOM 903 N GLU A 59 66.822 10.547 8.419 1.00 0.70 N ATOM 904 CA GLU A 59 68.178 11.102 8.695 1.00 0.72 C ATOM 905 C GLU A 59 69.219 10.428 7.797 1.00 0.73 C ATOM 906 O GLU A 59 70.294 10.951 7.575 1.00 0.75 O ATOM 907 CB GLU A 59 68.446 10.778 10.165 1.00 0.75 C ATOM 908 CG GLU A 59 68.453 12.071 10.981 1.00 1.37 C ATOM 909 CD GLU A 59 69.837 12.275 11.601 1.00 1.66 C ATOM 910 OE1 GLU A 59 70.137 11.597 12.569 1.00 2.42 O ATOM 911 OE2 GLU A 59 70.574 13.106 11.097 1.00 2.02 O ATOM 0 H GLU A 59 66.417 9.995 9.175 1.00 0.70 H new ATOM 0 HA GLU A 59 68.235 12.172 8.497 1.00 0.72 H new ATOM 0 HB2 GLU A 59 67.681 10.101 10.544 1.00 0.75 H new ATOM 0 HB3 GLU A 59 69.403 10.266 10.267 1.00 0.75 H new ATOM 0 HG2 GLU A 59 68.200 12.918 10.343 1.00 1.37 H new ATOM 0 HG3 GLU A 59 67.696 12.024 11.763 1.00 1.37 H new ATOM 918 N MET A 60 68.911 9.269 7.281 1.00 0.79 N ATOM 919 CA MET A 60 69.885 8.563 6.399 1.00 0.84 C ATOM 920 C MET A 60 69.646 8.944 4.935 1.00 0.82 C ATOM 921 O MET A 60 70.571 9.054 4.154 1.00 0.96 O ATOM 922 CB MET A 60 69.609 7.074 6.618 1.00 0.93 C ATOM 923 CG MET A 60 70.305 6.609 7.897 1.00 1.27 C ATOM 924 SD MET A 60 69.111 5.761 8.960 1.00 1.65 S ATOM 925 CE MET A 60 68.635 4.470 7.782 1.00 0.97 C ATOM 0 H MET A 60 68.028 8.781 7.432 1.00 0.79 H new ATOM 0 HA MET A 60 70.917 8.825 6.630 1.00 0.84 H new ATOM 0 HB2 MET A 60 68.536 6.899 6.691 1.00 0.93 H new ATOM 0 HB3 MET A 60 69.968 6.497 5.766 1.00 0.93 H new ATOM 0 HG2 MET A 60 71.130 5.940 7.652 1.00 1.27 H new ATOM 0 HG3 MET A 60 70.733 7.463 8.422 1.00 1.27 H new ATOM 0 HE1 MET A 60 67.621 4.135 7.999 1.00 0.97 H new ATOM 0 HE2 MET A 60 68.676 4.869 6.769 1.00 0.97 H new ATOM 0 HE3 MET A 60 69.321 3.628 7.868 1.00 0.97 H new ATOM 935 N ILE A 61 68.413 9.142 4.557 1.00 0.76 N ATOM 936 CA ILE A 61 68.115 9.513 3.144 1.00 0.78 C ATOM 937 C ILE A 61 68.707 10.889 2.821 1.00 0.77 C ATOM 938 O ILE A 61 69.363 11.071 1.814 1.00 0.82 O ATOM 939 CB ILE A 61 66.589 9.551 3.060 1.00 0.81 C ATOM 940 CG1 ILE A 61 66.047 8.121 3.016 1.00 0.90 C ATOM 941 CG2 ILE A 61 66.164 10.294 1.792 1.00 0.89 C ATOM 942 CD1 ILE A 61 64.530 8.142 3.216 1.00 0.98 C ATOM 0 H ILE A 61 67.598 9.063 5.166 1.00 0.76 H new ATOM 0 HA ILE A 61 68.545 8.809 2.432 1.00 0.78 H new ATOM 0 HB ILE A 61 66.191 10.067 3.934 1.00 0.81 H new ATOM 0 HG12 ILE A 61 66.292 7.658 2.060 1.00 0.90 H new ATOM 0 HG13 ILE A 61 66.518 7.518 3.792 1.00 0.90 H new ATOM 0 HG21 ILE A 61 65.076 10.320 1.733 1.00 0.89 H new ATOM 0 HG22 ILE A 61 66.551 11.313 1.820 1.00 0.89 H new ATOM 0 HG23 ILE A 61 66.562 9.779 0.918 1.00 0.89 H new ATOM 0 HD11 ILE A 61 64.145 7.123 3.184 1.00 0.98 H new ATOM 0 HD12 ILE A 61 64.297 8.588 4.183 1.00 0.98 H new ATOM 0 HD13 ILE A 61 64.067 8.730 2.424 1.00 0.98 H new ATOM 954 N ASP A 62 68.480 11.857 3.665 1.00 0.82 N ATOM 955 CA ASP A 62 69.029 13.219 3.403 1.00 0.90 C ATOM 956 C ASP A 62 70.554 13.210 3.554 1.00 0.85 C ATOM 957 O ASP A 62 71.225 14.171 3.231 1.00 0.91 O ATOM 958 CB ASP A 62 68.391 14.114 4.466 1.00 1.03 C ATOM 959 CG ASP A 62 68.933 13.737 5.846 1.00 1.58 C ATOM 960 OD1 ASP A 62 70.135 13.825 6.033 1.00 2.06 O ATOM 961 OD2 ASP A 62 68.136 13.364 6.692 1.00 2.24 O ATOM 0 H ASP A 62 67.939 11.765 4.525 1.00 0.82 H new ATOM 0 HA ASP A 62 68.810 13.567 2.393 1.00 0.90 H new ATOM 0 HB2 ASP A 62 68.608 15.161 4.252 1.00 1.03 H new ATOM 0 HB3 ASP A 62 67.307 14.003 4.447 1.00 1.03 H new ATOM 966 N GLU A 63 71.104 12.132 4.040 1.00 0.84 N ATOM 967 CA GLU A 63 72.580 12.056 4.213 1.00 0.91 C ATOM 968 C GLU A 63 73.188 11.208 3.090 1.00 1.01 C ATOM 969 O GLU A 63 74.333 11.376 2.720 1.00 1.32 O ATOM 970 CB GLU A 63 72.763 11.391 5.585 1.00 0.99 C ATOM 971 CG GLU A 63 74.040 10.549 5.605 1.00 1.35 C ATOM 972 CD GLU A 63 74.579 10.470 7.035 1.00 1.55 C ATOM 973 OE1 GLU A 63 74.485 11.462 7.739 1.00 2.14 O ATOM 974 OE2 GLU A 63 75.078 9.418 7.401 1.00 2.00 O ATOM 0 H GLU A 63 70.592 11.298 4.326 1.00 0.84 H new ATOM 0 HA GLU A 63 73.074 13.026 4.167 1.00 0.91 H new ATOM 0 HB2 GLU A 63 72.811 12.154 6.362 1.00 0.99 H new ATOM 0 HB3 GLU A 63 71.902 10.762 5.809 1.00 0.99 H new ATOM 0 HG2 GLU A 63 73.834 9.548 5.227 1.00 1.35 H new ATOM 0 HG3 GLU A 63 74.789 10.990 4.947 1.00 1.35 H new ATOM 981 N VAL A 64 72.427 10.298 2.549 1.00 0.92 N ATOM 982 CA VAL A 64 72.951 9.434 1.453 1.00 1.07 C ATOM 983 C VAL A 64 72.485 9.964 0.098 1.00 1.13 C ATOM 984 O VAL A 64 73.220 9.959 -0.870 1.00 1.54 O ATOM 985 CB VAL A 64 72.345 8.061 1.722 1.00 1.23 C ATOM 986 CG1 VAL A 64 70.848 8.097 1.413 1.00 2.24 C ATOM 987 CG2 VAL A 64 73.026 7.018 0.833 1.00 1.42 C ATOM 0 H VAL A 64 71.461 10.114 2.819 1.00 0.92 H new ATOM 0 HA VAL A 64 74.040 9.407 1.427 1.00 1.07 H new ATOM 0 HB VAL A 64 72.494 7.796 2.769 1.00 1.23 H new ATOM 0 HG11 VAL A 64 70.413 7.116 1.605 1.00 2.24 H new ATOM 0 HG12 VAL A 64 70.363 8.839 2.047 1.00 2.24 H new ATOM 0 HG13 VAL A 64 70.699 8.362 0.366 1.00 2.24 H new ATOM 0 HG21 VAL A 64 72.592 6.037 1.026 1.00 1.42 H new ATOM 0 HG22 VAL A 64 72.878 7.281 -0.215 1.00 1.42 H new ATOM 0 HG23 VAL A 64 74.093 6.993 1.054 1.00 1.42 H new ATOM 997 N ASP A 65 71.265 10.415 0.028 1.00 1.00 N ATOM 998 CA ASP A 65 70.728 10.946 -1.260 1.00 1.14 C ATOM 999 C ASP A 65 71.798 11.762 -1.991 1.00 1.45 C ATOM 1000 O ASP A 65 71.972 12.940 -1.747 1.00 1.74 O ATOM 1001 CB ASP A 65 69.554 11.840 -0.860 1.00 1.21 C ATOM 1002 CG ASP A 65 70.050 12.950 0.068 1.00 2.09 C ATOM 1003 OD1 ASP A 65 71.189 12.872 0.498 1.00 2.63 O ATOM 1004 OD2 ASP A 65 69.282 13.860 0.334 1.00 2.83 O ATOM 0 H ASP A 65 70.611 10.440 0.810 1.00 1.00 H new ATOM 0 HA ASP A 65 70.424 10.148 -1.937 1.00 1.14 H new ATOM 0 HB2 ASP A 65 69.094 12.273 -1.748 1.00 1.21 H new ATOM 0 HB3 ASP A 65 68.787 11.249 -0.360 1.00 1.21 H new ATOM 1043 N SER A 69 67.038 14.558 -4.102 1.00 1.42 N ATOM 1044 CA SER A 69 65.665 14.702 -4.668 1.00 1.79 C ATOM 1045 C SER A 69 64.716 13.689 -4.021 1.00 1.42 C ATOM 1046 O SER A 69 63.770 13.233 -4.631 1.00 1.97 O ATOM 1047 CB SER A 69 65.814 14.414 -6.164 1.00 2.79 C ATOM 1048 OG SER A 69 67.121 13.917 -6.426 1.00 3.72 O ATOM 0 HA SER A 69 65.249 15.692 -4.484 1.00 1.79 H new ATOM 0 HB2 SER A 69 65.067 13.686 -6.481 1.00 2.79 H new ATOM 0 HB3 SER A 69 65.637 15.323 -6.739 1.00 2.79 H new ATOM 0 HG SER A 69 67.721 14.174 -5.695 1.00 3.72 H new ATOM 1054 N GLY A 70 64.961 13.335 -2.789 1.00 1.01 N ATOM 1055 CA GLY A 70 64.072 12.355 -2.104 1.00 1.07 C ATOM 1056 C GLY A 70 63.896 11.117 -2.985 1.00 0.84 C ATOM 1057 O GLY A 70 62.832 10.533 -3.044 1.00 0.87 O ATOM 0 H GLY A 70 65.738 13.682 -2.227 1.00 1.01 H new ATOM 0 HA2 GLY A 70 64.500 12.071 -1.142 1.00 1.07 H new ATOM 0 HA3 GLY A 70 63.102 12.809 -1.900 1.00 1.07 H new ATOM 1061 N THR A 71 64.930 10.710 -3.671 1.00 0.70 N ATOM 1062 CA THR A 71 64.816 9.507 -4.545 1.00 0.55 C ATOM 1063 C THR A 71 66.080 8.649 -4.436 1.00 0.54 C ATOM 1064 O THR A 71 67.185 9.130 -4.592 1.00 0.72 O ATOM 1065 CB THR A 71 64.664 10.058 -5.963 1.00 0.60 C ATOM 1066 OG1 THR A 71 65.547 11.157 -6.141 1.00 0.83 O ATOM 1067 CG2 THR A 71 63.222 10.519 -6.183 1.00 0.81 C ATOM 0 H THR A 71 65.847 11.157 -3.664 1.00 0.70 H new ATOM 0 HA THR A 71 63.976 8.872 -4.262 1.00 0.55 H new ATOM 0 HB THR A 71 64.907 9.277 -6.683 1.00 0.60 H new ATOM 0 HG1 THR A 71 66.410 10.954 -5.723 1.00 0.83 H new ATOM 0 HG21 THR A 71 63.116 10.911 -7.194 1.00 0.81 H new ATOM 0 HG22 THR A 71 62.546 9.675 -6.048 1.00 0.81 H new ATOM 0 HG23 THR A 71 62.976 11.300 -5.463 1.00 0.81 H new ATOM 1075 N VAL A 72 65.922 7.382 -4.169 1.00 0.52 N ATOM 1076 CA VAL A 72 67.115 6.489 -4.050 1.00 0.65 C ATOM 1077 C VAL A 72 67.220 5.559 -5.256 1.00 0.56 C ATOM 1078 O VAL A 72 66.248 5.265 -5.922 1.00 0.57 O ATOM 1079 CB VAL A 72 66.908 5.658 -2.777 1.00 0.92 C ATOM 1080 CG1 VAL A 72 67.421 6.442 -1.578 1.00 1.52 C ATOM 1081 CG2 VAL A 72 65.424 5.335 -2.577 1.00 1.23 C ATOM 0 H VAL A 72 65.021 6.925 -4.028 1.00 0.52 H new ATOM 0 HA VAL A 72 68.032 7.076 -4.008 1.00 0.65 H new ATOM 0 HB VAL A 72 67.458 4.722 -2.875 1.00 0.92 H new ATOM 0 HG11 VAL A 72 67.276 5.856 -0.671 1.00 1.52 H new ATOM 0 HG12 VAL A 72 68.482 6.653 -1.708 1.00 1.52 H new ATOM 0 HG13 VAL A 72 66.872 7.380 -1.495 1.00 1.52 H new ATOM 0 HG21 VAL A 72 65.299 4.745 -1.669 1.00 1.23 H new ATOM 0 HG22 VAL A 72 64.859 6.263 -2.488 1.00 1.23 H new ATOM 0 HG23 VAL A 72 65.057 4.767 -3.432 1.00 1.23 H new ATOM 1091 N ASP A 73 68.401 5.078 -5.524 1.00 0.64 N ATOM 1092 CA ASP A 73 68.592 4.145 -6.665 1.00 0.70 C ATOM 1093 C ASP A 73 68.985 2.771 -6.124 1.00 0.70 C ATOM 1094 O ASP A 73 69.063 2.569 -4.928 1.00 0.71 O ATOM 1095 CB ASP A 73 69.729 4.749 -7.491 1.00 0.85 C ATOM 1096 CG ASP A 73 69.360 6.176 -7.903 1.00 1.25 C ATOM 1097 OD1 ASP A 73 68.345 6.663 -7.434 1.00 1.91 O ATOM 1098 OD2 ASP A 73 70.098 6.756 -8.683 1.00 1.72 O ATOM 0 H ASP A 73 69.247 5.294 -4.997 1.00 0.64 H new ATOM 0 HA ASP A 73 67.692 4.018 -7.266 1.00 0.70 H new ATOM 0 HB2 ASP A 73 70.651 4.754 -6.910 1.00 0.85 H new ATOM 0 HB3 ASP A 73 69.913 4.140 -8.376 1.00 0.85 H new ATOM 1103 N PHE A 74 69.235 1.826 -6.980 1.00 0.81 N ATOM 1104 CA PHE A 74 69.623 0.475 -6.490 1.00 0.87 C ATOM 1105 C PHE A 74 70.999 0.534 -5.822 1.00 0.76 C ATOM 1106 O PHE A 74 71.441 -0.413 -5.203 1.00 0.74 O ATOM 1107 CB PHE A 74 69.667 -0.402 -7.740 1.00 1.04 C ATOM 1108 CG PHE A 74 69.867 -1.840 -7.335 1.00 1.34 C ATOM 1109 CD1 PHE A 74 69.115 -2.381 -6.286 1.00 2.16 C ATOM 1110 CD2 PHE A 74 70.803 -2.633 -8.007 1.00 2.11 C ATOM 1111 CE1 PHE A 74 69.299 -3.717 -5.909 1.00 3.14 C ATOM 1112 CE2 PHE A 74 70.988 -3.969 -7.631 1.00 3.02 C ATOM 1113 CZ PHE A 74 70.235 -4.510 -6.582 1.00 3.42 C ATOM 0 H PHE A 74 69.189 1.927 -7.994 1.00 0.81 H new ATOM 0 HA PHE A 74 68.926 0.086 -5.747 1.00 0.87 H new ATOM 0 HB2 PHE A 74 68.740 -0.297 -8.304 1.00 1.04 H new ATOM 0 HB3 PHE A 74 70.477 -0.081 -8.395 1.00 1.04 H new ATOM 0 HD1 PHE A 74 68.393 -1.768 -5.767 1.00 2.16 H new ATOM 0 HD2 PHE A 74 71.383 -2.215 -8.816 1.00 2.11 H new ATOM 0 HE1 PHE A 74 68.719 -4.135 -5.100 1.00 3.14 H new ATOM 0 HE2 PHE A 74 71.711 -4.581 -8.150 1.00 3.02 H new ATOM 0 HZ PHE A 74 70.377 -5.541 -6.292 1.00 3.42 H new ATOM 1123 N ASP A 75 71.677 1.640 -5.943 1.00 0.79 N ATOM 1124 CA ASP A 75 73.024 1.764 -5.318 1.00 0.78 C ATOM 1125 C ASP A 75 72.897 2.246 -3.868 1.00 0.71 C ATOM 1126 O ASP A 75 73.617 1.805 -2.995 1.00 0.67 O ATOM 1127 CB ASP A 75 73.762 2.801 -6.165 1.00 0.96 C ATOM 1128 CG ASP A 75 75.084 2.209 -6.655 1.00 1.50 C ATOM 1129 OD1 ASP A 75 75.656 1.408 -5.935 1.00 2.18 O ATOM 1130 OD2 ASP A 75 75.505 2.569 -7.744 1.00 1.99 O ATOM 0 H ASP A 75 71.356 2.466 -6.449 1.00 0.79 H new ATOM 0 HA ASP A 75 73.552 0.811 -5.289 1.00 0.78 H new ATOM 0 HB2 ASP A 75 73.147 3.097 -7.014 1.00 0.96 H new ATOM 0 HB3 ASP A 75 73.949 3.700 -5.578 1.00 0.96 H new ATOM 1135 N GLU A 76 71.989 3.148 -3.604 1.00 0.74 N ATOM 1136 CA GLU A 76 71.827 3.652 -2.211 1.00 0.72 C ATOM 1137 C GLU A 76 70.837 2.775 -1.438 1.00 0.61 C ATOM 1138 O GLU A 76 71.111 2.335 -0.340 1.00 0.60 O ATOM 1139 CB GLU A 76 71.282 5.072 -2.364 1.00 0.82 C ATOM 1140 CG GLU A 76 72.343 5.955 -3.021 1.00 0.96 C ATOM 1141 CD GLU A 76 71.671 7.166 -3.671 1.00 1.36 C ATOM 1142 OE1 GLU A 76 70.945 7.858 -2.975 1.00 2.01 O ATOM 1143 OE2 GLU A 76 71.894 7.381 -4.850 1.00 2.14 O ATOM 0 H GLU A 76 71.355 3.556 -4.291 1.00 0.74 H new ATOM 0 HA GLU A 76 72.764 3.633 -1.655 1.00 0.72 H new ATOM 0 HB2 GLU A 76 70.376 5.062 -2.969 1.00 0.82 H new ATOM 0 HB3 GLU A 76 71.010 5.476 -1.389 1.00 0.82 H new ATOM 0 HG2 GLU A 76 73.068 6.284 -2.277 1.00 0.96 H new ATOM 0 HG3 GLU A 76 72.892 5.385 -3.771 1.00 0.96 H new ATOM 1150 N PHE A 77 69.687 2.520 -2.002 1.00 0.60 N ATOM 1151 CA PHE A 77 68.684 1.677 -1.293 1.00 0.54 C ATOM 1152 C PHE A 77 69.338 0.397 -0.764 1.00 0.48 C ATOM 1153 O PHE A 77 68.953 -0.129 0.262 1.00 0.55 O ATOM 1154 CB PHE A 77 67.628 1.342 -2.347 1.00 0.61 C ATOM 1155 CG PHE A 77 66.747 0.230 -1.835 1.00 0.67 C ATOM 1156 CD1 PHE A 77 66.083 0.372 -0.611 1.00 1.30 C ATOM 1157 CD2 PHE A 77 66.597 -0.946 -2.580 1.00 1.52 C ATOM 1158 CE1 PHE A 77 65.268 -0.661 -0.132 1.00 1.38 C ATOM 1159 CE2 PHE A 77 65.782 -1.979 -2.101 1.00 1.78 C ATOM 1160 CZ PHE A 77 65.118 -1.836 -0.877 1.00 1.25 C ATOM 0 H PHE A 77 69.400 2.858 -2.920 1.00 0.60 H new ATOM 0 HA PHE A 77 68.254 2.190 -0.433 1.00 0.54 H new ATOM 0 HB2 PHE A 77 67.027 2.224 -2.570 1.00 0.61 H new ATOM 0 HB3 PHE A 77 68.109 1.041 -3.278 1.00 0.61 H new ATOM 0 HD1 PHE A 77 66.199 1.279 -0.036 1.00 1.30 H new ATOM 0 HD2 PHE A 77 67.110 -1.056 -3.524 1.00 1.52 H new ATOM 0 HE1 PHE A 77 64.755 -0.551 0.812 1.00 1.38 H new ATOM 0 HE2 PHE A 77 65.666 -2.886 -2.676 1.00 1.78 H new ATOM 0 HZ PHE A 77 64.490 -2.633 -0.507 1.00 1.25 H new ATOM 1170 N LEU A 78 70.324 -0.109 -1.453 1.00 0.46 N ATOM 1171 CA LEU A 78 70.996 -1.351 -0.986 1.00 0.49 C ATOM 1172 C LEU A 78 71.928 -1.024 0.189 1.00 0.48 C ATOM 1173 O LEU A 78 71.983 -1.740 1.169 1.00 0.54 O ATOM 1174 CB LEU A 78 71.779 -1.846 -2.212 1.00 0.56 C ATOM 1175 CG LEU A 78 73.066 -2.547 -1.775 1.00 0.78 C ATOM 1176 CD1 LEU A 78 72.721 -3.748 -0.893 1.00 1.70 C ATOM 1177 CD2 LEU A 78 73.834 -3.023 -3.010 1.00 0.70 C ATOM 0 H LEU A 78 70.692 0.285 -2.319 1.00 0.46 H new ATOM 0 HA LEU A 78 70.301 -2.109 -0.624 1.00 0.49 H new ATOM 0 HB2 LEU A 78 71.162 -2.532 -2.792 1.00 0.56 H new ATOM 0 HB3 LEU A 78 72.018 -1.005 -2.863 1.00 0.56 H new ATOM 0 HG LEU A 78 73.684 -1.849 -1.210 1.00 0.78 H new ATOM 0 HD11 LEU A 78 73.639 -4.247 -0.582 1.00 1.70 H new ATOM 0 HD12 LEU A 78 72.177 -3.408 -0.012 1.00 1.70 H new ATOM 0 HD13 LEU A 78 72.101 -4.446 -1.455 1.00 1.70 H new ATOM 0 HD21 LEU A 78 74.751 -3.523 -2.698 1.00 0.70 H new ATOM 0 HD22 LEU A 78 73.216 -3.720 -3.577 1.00 0.70 H new ATOM 0 HD23 LEU A 78 74.083 -2.166 -3.636 1.00 0.70 H new ATOM 1189 N VAL A 79 72.658 0.054 0.094 1.00 0.46 N ATOM 1190 CA VAL A 79 73.582 0.429 1.202 1.00 0.51 C ATOM 1191 C VAL A 79 72.779 0.859 2.432 1.00 0.53 C ATOM 1192 O VAL A 79 73.166 0.608 3.557 1.00 0.64 O ATOM 1193 CB VAL A 79 74.396 1.600 0.655 1.00 0.54 C ATOM 1194 CG1 VAL A 79 75.449 2.017 1.684 1.00 0.67 C ATOM 1195 CG2 VAL A 79 75.092 1.174 -0.641 1.00 0.62 C ATOM 0 H VAL A 79 72.654 0.691 -0.703 1.00 0.46 H new ATOM 0 HA VAL A 79 74.219 -0.400 1.512 1.00 0.51 H new ATOM 0 HB VAL A 79 73.732 2.441 0.454 1.00 0.54 H new ATOM 0 HG11 VAL A 79 76.029 2.853 1.293 1.00 0.67 H new ATOM 0 HG12 VAL A 79 74.955 2.319 2.608 1.00 0.67 H new ATOM 0 HG13 VAL A 79 76.113 1.177 1.886 1.00 0.67 H new ATOM 0 HG21 VAL A 79 75.673 2.008 -1.033 1.00 0.62 H new ATOM 0 HG22 VAL A 79 75.755 0.333 -0.438 1.00 0.62 H new ATOM 0 HG23 VAL A 79 74.343 0.877 -1.375 1.00 0.62 H new ATOM 1205 N MET A 80 71.663 1.502 2.227 1.00 0.52 N ATOM 1206 CA MET A 80 70.834 1.945 3.384 1.00 0.60 C ATOM 1207 C MET A 80 70.306 0.728 4.148 1.00 0.62 C ATOM 1208 O MET A 80 70.019 0.798 5.326 1.00 0.71 O ATOM 1209 CB MET A 80 69.680 2.734 2.764 1.00 0.66 C ATOM 1210 CG MET A 80 70.128 4.172 2.501 1.00 1.11 C ATOM 1211 SD MET A 80 69.505 4.713 0.891 1.00 1.23 S ATOM 1212 CE MET A 80 68.001 5.522 1.491 1.00 0.86 C ATOM 0 H MET A 80 71.289 1.740 1.308 1.00 0.52 H new ATOM 0 HA MET A 80 71.401 2.546 4.096 1.00 0.60 H new ATOM 0 HB2 MET A 80 69.364 2.264 1.833 1.00 0.66 H new ATOM 0 HB3 MET A 80 68.820 2.727 3.433 1.00 0.66 H new ATOM 0 HG2 MET A 80 69.756 4.830 3.287 1.00 1.11 H new ATOM 0 HG3 MET A 80 71.216 4.235 2.522 1.00 1.11 H new ATOM 0 HE1 MET A 80 67.128 5.045 1.045 1.00 0.86 H new ATOM 0 HE2 MET A 80 67.948 5.433 2.576 1.00 0.86 H new ATOM 0 HE3 MET A 80 68.020 6.576 1.214 1.00 0.86 H new ATOM 1222 N MET A 81 70.177 -0.389 3.484 1.00 0.61 N ATOM 1223 CA MET A 81 69.669 -1.610 4.173 1.00 0.72 C ATOM 1224 C MET A 81 70.737 -2.161 5.121 1.00 0.79 C ATOM 1225 O MET A 81 70.455 -2.517 6.248 1.00 0.91 O ATOM 1226 CB MET A 81 69.381 -2.607 3.050 1.00 0.75 C ATOM 1227 CG MET A 81 67.870 -2.802 2.915 1.00 1.01 C ATOM 1228 SD MET A 81 67.218 -3.522 4.443 1.00 1.71 S ATOM 1229 CE MET A 81 65.944 -4.556 3.681 1.00 1.66 C ATOM 0 H MET A 81 70.401 -0.509 2.496 1.00 0.61 H new ATOM 0 HA MET A 81 68.783 -1.409 4.775 1.00 0.72 H new ATOM 0 HB2 MET A 81 69.797 -2.243 2.111 1.00 0.75 H new ATOM 0 HB3 MET A 81 69.864 -3.561 3.263 1.00 0.75 H new ATOM 0 HG2 MET A 81 67.385 -1.847 2.714 1.00 1.01 H new ATOM 0 HG3 MET A 81 67.650 -3.454 2.070 1.00 1.01 H new ATOM 0 HE1 MET A 81 64.966 -4.276 4.072 1.00 1.66 H new ATOM 0 HE2 MET A 81 65.958 -4.413 2.601 1.00 1.66 H new ATOM 0 HE3 MET A 81 66.140 -5.603 3.911 1.00 1.66 H new ATOM 1239 N VAL A 82 71.960 -2.232 4.673 1.00 0.78 N ATOM 1240 CA VAL A 82 73.046 -2.759 5.550 1.00 0.90 C ATOM 1241 C VAL A 82 73.366 -1.745 6.651 1.00 0.94 C ATOM 1242 O VAL A 82 74.003 -2.065 7.636 1.00 1.13 O ATOM 1243 CB VAL A 82 74.247 -2.946 4.625 1.00 0.98 C ATOM 1244 CG1 VAL A 82 73.869 -3.887 3.479 1.00 1.83 C ATOM 1245 CG2 VAL A 82 74.665 -1.589 4.052 1.00 1.38 C ATOM 0 H VAL A 82 72.255 -1.948 3.739 1.00 0.78 H new ATOM 0 HA VAL A 82 72.767 -3.690 6.044 1.00 0.90 H new ATOM 0 HB VAL A 82 75.075 -3.375 5.189 1.00 0.98 H new ATOM 0 HG11 VAL A 82 74.727 -4.020 2.819 1.00 1.83 H new ATOM 0 HG12 VAL A 82 73.570 -4.853 3.885 1.00 1.83 H new ATOM 0 HG13 VAL A 82 73.040 -3.459 2.915 1.00 1.83 H new ATOM 0 HG21 VAL A 82 75.522 -1.721 3.392 1.00 1.38 H new ATOM 0 HG22 VAL A 82 73.836 -1.161 3.489 1.00 1.38 H new ATOM 0 HG23 VAL A 82 74.935 -0.918 4.867 1.00 1.38 H new ATOM 1255 N ARG A 83 72.929 -0.526 6.493 1.00 0.84 N ATOM 1256 CA ARG A 83 73.207 0.507 7.531 1.00 0.93 C ATOM 1257 C ARG A 83 72.081 0.528 8.568 1.00 0.93 C ATOM 1258 O ARG A 83 72.141 1.240 9.550 1.00 1.23 O ATOM 1259 CB ARG A 83 73.257 1.830 6.766 1.00 0.95 C ATOM 1260 CG ARG A 83 73.594 2.969 7.730 1.00 1.53 C ATOM 1261 CD ARG A 83 73.930 4.231 6.931 1.00 1.50 C ATOM 1262 NE ARG A 83 74.118 5.297 7.954 1.00 1.75 N ATOM 1263 CZ ARG A 83 74.681 6.427 7.620 1.00 2.02 C ATOM 1264 NH1 ARG A 83 74.267 7.074 6.566 1.00 2.58 N ATOM 1265 NH2 ARG A 83 75.656 6.909 8.342 1.00 2.44 N ATOM 0 H ARG A 83 72.391 -0.200 5.690 1.00 0.84 H new ATOM 0 HA ARG A 83 74.133 0.313 8.072 1.00 0.93 H new ATOM 0 HB2 ARG A 83 74.005 1.776 5.975 1.00 0.95 H new ATOM 0 HB3 ARG A 83 72.298 2.020 6.285 1.00 0.95 H new ATOM 0 HG2 ARG A 83 72.751 3.160 8.394 1.00 1.53 H new ATOM 0 HG3 ARG A 83 74.438 2.689 8.360 1.00 1.53 H new ATOM 0 HD2 ARG A 83 74.832 4.092 6.335 1.00 1.50 H new ATOM 0 HD3 ARG A 83 73.127 4.485 6.239 1.00 1.50 H new ATOM 0 HE ARG A 83 73.808 5.145 8.914 1.00 1.75 H new ATOM 0 HH11 ARG A 83 73.504 6.697 6.003 1.00 2.58 H new ATOM 0 HH12 ARG A 83 74.706 7.957 6.304 1.00 2.58 H new ATOM 0 HH21 ARG A 83 75.978 6.403 9.167 1.00 2.44 H new ATOM 0 HH22 ARG A 83 76.096 7.792 8.081 1.00 2.44 H new ATOM 1279 N CYS A 84 71.053 -0.250 8.357 1.00 0.81 N ATOM 1280 CA CYS A 84 69.925 -0.276 9.330 1.00 0.94 C ATOM 1281 C CYS A 84 69.818 -1.661 9.975 1.00 1.01 C ATOM 1282 O CYS A 84 68.768 -2.060 10.441 1.00 1.67 O ATOM 1283 CB CYS A 84 68.678 0.026 8.500 1.00 1.20 C ATOM 1284 SG CYS A 84 67.831 1.472 9.187 1.00 1.56 S ATOM 0 H CYS A 84 70.947 -0.868 7.553 1.00 0.81 H new ATOM 0 HA CYS A 84 70.059 0.443 10.138 1.00 0.94 H new ATOM 0 HB2 CYS A 84 68.955 0.212 7.462 1.00 1.20 H new ATOM 0 HB3 CYS A 84 68.010 -0.835 8.502 1.00 1.20 H new ATOM 0 HG CYS A 84 66.899 1.859 8.367 1.00 1.56 H new ATOM 1290 N MET A 85 70.895 -2.397 10.004 1.00 1.25 N ATOM 1291 CA MET A 85 70.855 -3.755 10.619 1.00 1.43 C ATOM 1292 C MET A 85 71.436 -3.710 12.034 1.00 1.78 C ATOM 1293 O MET A 85 72.560 -3.297 12.242 1.00 2.66 O ATOM 1294 CB MET A 85 71.720 -4.628 9.709 1.00 1.49 C ATOM 1295 CG MET A 85 70.967 -4.916 8.409 1.00 1.71 C ATOM 1296 SD MET A 85 71.484 -6.522 7.755 1.00 1.93 S ATOM 1297 CE MET A 85 70.587 -6.428 6.187 1.00 1.59 C ATOM 0 H MET A 85 71.801 -2.117 9.629 1.00 1.25 H new ATOM 0 HA MET A 85 69.839 -4.141 10.706 1.00 1.43 H new ATOM 0 HB2 MET A 85 72.662 -4.124 9.492 1.00 1.49 H new ATOM 0 HB3 MET A 85 71.968 -5.562 10.213 1.00 1.49 H new ATOM 0 HG2 MET A 85 69.892 -4.914 8.591 1.00 1.71 H new ATOM 0 HG3 MET A 85 71.168 -4.132 7.679 1.00 1.71 H new ATOM 0 HE1 MET A 85 70.767 -7.335 5.610 1.00 1.59 H new ATOM 0 HE2 MET A 85 69.520 -6.329 6.384 1.00 1.59 H new ATOM 0 HE3 MET A 85 70.933 -5.563 5.621 1.00 1.59 H new