USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 610 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 35 CYS SG : rot 100:sc= 0.00242 USER MOD Set 1.2: A 69 SER OG : rot -65:sc= 1.23 USER MOD Set 1.3: A 71 THR OG1 : rot -52:sc= 0.149 USER MOD Set 2.1: A 50 GLN : amide:sc= -0.209 K(o=-0.003,f=-1.8!) USER MOD Set 2.2: A 84 CYS SG : rot -170:sc= 0.207 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= -0.876 X(o=-0.88,f=-1.3) USER MOD Single : A 13 THR OG1 : rot 180:sc= -2.05 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.0388 X(o=-0.039,f=-0.21) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= -0.73 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.887 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -115:sc= -0.0115 (180deg=-0.114) USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -146:sc= -0.709 (180deg=-2.33!) USER MOD Single : A 51 ASN : amide:sc= -0.0103 K(o=-0.01,f=-1.7) USER MOD Single : A 53 THR OG1 : rot -170:sc= -0.186 USER MOD Single : A 58 GLN : amide:sc= -0.295 K(o=-0.3,f=-1.5) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 MET CE :methyl -135:sc= -0.257 (180deg=-2.55!) USER MOD Single : A 81 MET CE :methyl -176:sc= -3.34! (180deg=-3.41!) USER MOD Single : A 85 MET CE :methyl -135:sc= -1.29 (180deg=-4.15!) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.146 -3.445 8.795 1.00 1.29 N ATOM 64 CA TYR A 5 77.255 -3.198 7.625 1.00 1.15 C ATOM 65 C TYR A 5 77.655 -1.902 6.915 1.00 1.04 C ATOM 66 O TYR A 5 77.816 -1.868 5.711 1.00 1.02 O ATOM 67 CB TYR A 5 75.851 -3.078 8.216 1.00 1.16 C ATOM 68 CG TYR A 5 75.336 -4.455 8.561 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.621 -5.014 9.813 1.00 1.89 C ATOM 70 CD2 TYR A 5 74.579 -5.173 7.629 1.00 1.97 C ATOM 71 CE1 TYR A 5 75.145 -6.291 10.132 1.00 2.12 C ATOM 72 CE2 TYR A 5 74.104 -6.450 7.948 1.00 2.21 C ATOM 73 CZ TYR A 5 74.387 -7.009 9.201 1.00 1.97 C ATOM 74 OH TYR A 5 73.919 -8.269 9.516 1.00 2.28 O ATOM 0 HA TYR A 5 77.318 -3.994 6.883 1.00 1.15 H new ATOM 0 HB2 TYR A 5 75.871 -2.451 9.107 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.183 -2.596 7.502 1.00 1.16 H new ATOM 0 HD1 TYR A 5 76.207 -4.460 10.531 1.00 1.89 H new ATOM 0 HD2 TYR A 5 74.361 -4.742 6.663 1.00 1.97 H new ATOM 0 HE1 TYR A 5 75.363 -6.722 11.098 1.00 2.12 H new ATOM 0 HE2 TYR A 5 73.520 -7.004 7.229 1.00 2.21 H new ATOM 0 HH TYR A 5 73.410 -8.628 8.759 1.00 2.28 H new ATOM 84 N LYS A 6 77.818 -0.835 7.650 1.00 1.08 N ATOM 85 CA LYS A 6 78.209 0.456 7.013 1.00 1.15 C ATOM 86 C LYS A 6 79.298 0.215 5.964 1.00 1.34 C ATOM 87 O LYS A 6 79.192 0.651 4.835 1.00 1.48 O ATOM 88 CB LYS A 6 78.746 1.316 8.159 1.00 1.28 C ATOM 89 CG LYS A 6 78.058 2.683 8.138 1.00 1.93 C ATOM 90 CD LYS A 6 79.035 3.753 8.627 1.00 2.17 C ATOM 91 CE LYS A 6 79.584 4.531 7.430 1.00 3.13 C ATOM 92 NZ LYS A 6 80.997 4.840 7.789 1.00 3.45 N ATOM 0 H LYS A 6 77.698 -0.801 8.662 1.00 1.08 H new ATOM 0 HA LYS A 6 77.375 0.936 6.501 1.00 1.15 H new ATOM 0 HB2 LYS A 6 78.567 0.822 9.114 1.00 1.28 H new ATOM 0 HB3 LYS A 6 79.825 1.438 8.061 1.00 1.28 H new ATOM 0 HG2 LYS A 6 77.721 2.917 7.128 1.00 1.93 H new ATOM 0 HG3 LYS A 6 77.173 2.666 8.773 1.00 1.93 H new ATOM 0 HD2 LYS A 6 78.532 4.432 9.315 1.00 2.17 H new ATOM 0 HD3 LYS A 6 79.853 3.289 9.178 1.00 2.17 H new ATOM 0 HE2 LYS A 6 79.529 3.940 6.516 1.00 3.13 H new ATOM 0 HE3 LYS A 6 79.012 5.442 7.255 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 81.443 5.374 7.016 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 81.018 5.409 8.659 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 81.518 3.953 7.943 1.00 3.45 H new ATOM 106 N ALA A 7 80.342 -0.477 6.327 1.00 1.45 N ATOM 107 CA ALA A 7 81.433 -0.748 5.348 1.00 1.74 C ATOM 108 C ALA A 7 80.894 -1.574 4.177 1.00 1.74 C ATOM 109 O ALA A 7 81.252 -1.360 3.036 1.00 1.92 O ATOM 110 CB ALA A 7 82.480 -1.541 6.128 1.00 1.95 C ATOM 0 H ALA A 7 80.487 -0.867 7.258 1.00 1.45 H new ATOM 0 HA ALA A 7 81.849 0.168 4.928 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.318 -1.779 5.473 1.00 1.95 H new ATOM 0 HB2 ALA A 7 82.835 -0.946 6.969 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.035 -2.464 6.499 1.00 1.95 H new ATOM 116 N ALA A 8 80.034 -2.517 4.452 1.00 1.60 N ATOM 117 CA ALA A 8 79.472 -3.354 3.353 1.00 1.68 C ATOM 118 C ALA A 8 79.016 -2.461 2.197 1.00 1.49 C ATOM 119 O ALA A 8 79.392 -2.663 1.059 1.00 1.62 O ATOM 120 CB ALA A 8 78.278 -4.077 3.977 1.00 1.71 C ATOM 0 H ALA A 8 79.697 -2.744 5.388 1.00 1.60 H new ATOM 0 HA ALA A 8 80.203 -4.054 2.947 1.00 1.68 H new ATOM 0 HB1 ALA A 8 77.808 -4.716 3.229 1.00 1.71 H new ATOM 0 HB2 ALA A 8 78.619 -4.687 4.813 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.555 -3.344 4.334 1.00 1.71 H new ATOM 126 N VAL A 9 78.214 -1.471 2.479 1.00 1.25 N ATOM 127 CA VAL A 9 77.744 -0.563 1.396 1.00 1.20 C ATOM 128 C VAL A 9 78.946 0.063 0.687 1.00 1.40 C ATOM 129 O VAL A 9 78.950 0.239 -0.515 1.00 1.41 O ATOM 130 CB VAL A 9 76.917 0.508 2.106 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.714 1.702 1.172 1.00 1.83 C ATOM 132 CG2 VAL A 9 75.554 -0.073 2.488 1.00 1.52 C ATOM 0 H VAL A 9 77.864 -1.252 3.412 1.00 1.25 H new ATOM 0 HA VAL A 9 77.160 -1.084 0.637 1.00 1.20 H new ATOM 0 HB VAL A 9 77.442 0.834 3.004 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.124 2.465 1.680 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.683 2.117 0.896 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.190 1.376 0.274 1.00 1.83 H new ATOM 0 HG21 VAL A 9 74.962 0.690 2.995 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.032 -0.399 1.588 1.00 1.52 H new ATOM 0 HG23 VAL A 9 75.695 -0.924 3.154 1.00 1.52 H new ATOM 142 N GLU A 10 79.970 0.396 1.425 1.00 1.64 N ATOM 143 CA GLU A 10 81.176 1.003 0.797 1.00 1.94 C ATOM 144 C GLU A 10 81.986 -0.077 0.076 1.00 1.97 C ATOM 145 O GLU A 10 82.653 0.184 -0.906 1.00 2.19 O ATOM 146 CB GLU A 10 81.976 1.588 1.962 1.00 2.23 C ATOM 147 CG GLU A 10 82.511 2.967 1.571 1.00 2.75 C ATOM 148 CD GLU A 10 82.478 3.892 2.790 1.00 3.11 C ATOM 149 OE1 GLU A 10 83.032 3.516 3.809 1.00 3.35 O ATOM 150 OE2 GLU A 10 81.898 4.961 2.683 1.00 3.61 O ATOM 0 H GLU A 10 80.023 0.273 2.436 1.00 1.64 H new ATOM 0 HA GLU A 10 80.924 1.762 0.057 1.00 1.94 H new ATOM 0 HB2 GLU A 10 81.345 1.668 2.847 1.00 2.23 H new ATOM 0 HB3 GLU A 10 82.802 0.925 2.219 1.00 2.23 H new ATOM 0 HG2 GLU A 10 83.530 2.880 1.195 1.00 2.75 H new ATOM 0 HG3 GLU A 10 81.909 3.388 0.766 1.00 2.75 H new ATOM 157 N GLN A 11 81.931 -1.289 0.556 1.00 1.87 N ATOM 158 CA GLN A 11 82.693 -2.388 -0.102 1.00 2.00 C ATOM 159 C GLN A 11 82.155 -2.629 -1.514 1.00 1.46 C ATOM 160 O GLN A 11 82.848 -3.126 -2.378 1.00 1.69 O ATOM 161 CB GLN A 11 82.456 -3.617 0.779 1.00 2.54 C ATOM 162 CG GLN A 11 83.750 -3.979 1.511 1.00 3.27 C ATOM 163 CD GLN A 11 83.513 -3.941 3.022 1.00 3.83 C ATOM 164 OE1 GLN A 11 82.529 -4.462 3.508 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.381 -3.342 3.790 1.00 3.95 N ATOM 0 H GLN A 11 81.391 -1.566 1.376 1.00 1.87 H new ATOM 0 HA GLN A 11 83.753 -2.156 -0.200 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.663 -3.414 1.499 1.00 2.54 H new ATOM 0 HB3 GLN A 11 82.124 -4.457 0.168 1.00 2.54 H new ATOM 0 HG2 GLN A 11 84.084 -4.972 1.210 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.541 -3.280 1.239 1.00 3.27 H new ATOM 0 HE21 GLN A 11 85.207 -2.905 3.382 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.234 -3.311 4.799 1.00 3.95 H new ATOM 174 N LEU A 12 80.921 -2.277 -1.755 1.00 1.14 N ATOM 175 CA LEU A 12 80.334 -2.483 -3.110 1.00 1.23 C ATOM 176 C LEU A 12 81.241 -1.866 -4.177 1.00 1.75 C ATOM 177 O LEU A 12 82.314 -1.376 -3.886 1.00 2.52 O ATOM 178 CB LEU A 12 78.987 -1.764 -3.073 1.00 1.10 C ATOM 179 CG LEU A 12 78.031 -2.511 -2.142 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.760 -1.684 -1.944 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.669 -3.862 -2.762 1.00 1.62 C ATOM 0 H LEU A 12 80.293 -1.855 -1.071 1.00 1.14 H new ATOM 0 HA LEU A 12 80.225 -3.539 -3.356 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.120 -0.739 -2.727 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.565 -1.710 -4.076 1.00 1.10 H new ATOM 0 HG LEU A 12 78.514 -2.670 -1.178 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.079 -2.217 -1.280 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.017 -0.721 -1.503 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.276 -1.524 -2.908 1.00 1.74 H new ATOM 0 HD21 LEU A 12 76.988 -4.396 -2.099 1.00 1.62 H new ATOM 0 HD22 LEU A 12 77.187 -3.702 -3.726 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.575 -4.452 -2.903 1.00 1.62 H new ATOM 193 N THR A 13 80.818 -1.885 -5.411 1.00 1.74 N ATOM 194 CA THR A 13 81.655 -1.298 -6.496 1.00 2.37 C ATOM 195 C THR A 13 81.074 0.047 -6.939 1.00 2.28 C ATOM 196 O THR A 13 79.882 0.274 -6.864 1.00 1.84 O ATOM 197 CB THR A 13 81.594 -2.315 -7.637 1.00 2.87 C ATOM 198 OG1 THR A 13 80.289 -2.875 -7.699 1.00 2.80 O ATOM 199 CG2 THR A 13 82.615 -3.428 -7.389 1.00 3.47 C ATOM 0 H THR A 13 79.929 -2.282 -5.715 1.00 1.74 H new ATOM 0 HA THR A 13 82.680 -1.110 -6.175 1.00 2.37 H new ATOM 0 HB THR A 13 81.824 -1.818 -8.579 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.247 -3.526 -8.430 1.00 2.80 H new ATOM 0 HG21 THR A 13 82.570 -4.151 -8.203 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.616 -2.999 -7.340 1.00 3.47 H new ATOM 0 HG23 THR A 13 82.387 -3.927 -6.447 1.00 3.47 H new ATOM 207 N GLU A 14 81.904 0.942 -7.399 1.00 2.79 N ATOM 208 CA GLU A 14 81.396 2.273 -7.843 1.00 2.85 C ATOM 209 C GLU A 14 80.290 2.100 -8.890 1.00 2.54 C ATOM 210 O GLU A 14 79.205 2.629 -8.753 1.00 2.21 O ATOM 211 CB GLU A 14 82.606 2.977 -8.456 1.00 3.57 C ATOM 212 CG GLU A 14 83.194 3.960 -7.442 1.00 3.91 C ATOM 213 CD GLU A 14 84.667 4.211 -7.770 1.00 4.24 C ATOM 214 OE1 GLU A 14 85.473 3.340 -7.486 1.00 4.48 O ATOM 215 OE2 GLU A 14 84.964 5.271 -8.297 1.00 4.66 O ATOM 0 H GLU A 14 82.912 0.811 -7.487 1.00 2.79 H new ATOM 0 HA GLU A 14 80.966 2.843 -7.019 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.358 2.243 -8.745 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.311 3.506 -9.362 1.00 3.57 H new ATOM 0 HG2 GLU A 14 82.640 4.898 -7.466 1.00 3.91 H new ATOM 0 HG3 GLU A 14 83.098 3.559 -6.433 1.00 3.91 H new ATOM 222 N GLU A 15 80.559 1.368 -9.936 1.00 2.73 N ATOM 223 CA GLU A 15 79.526 1.167 -10.993 1.00 2.59 C ATOM 224 C GLU A 15 78.254 0.560 -10.393 1.00 2.19 C ATOM 225 O GLU A 15 77.168 0.737 -10.908 1.00 2.08 O ATOM 226 CB GLU A 15 80.162 0.198 -11.990 1.00 3.01 C ATOM 227 CG GLU A 15 80.807 -0.963 -11.231 1.00 3.67 C ATOM 228 CD GLU A 15 80.865 -2.194 -12.138 1.00 4.32 C ATOM 229 OE1 GLU A 15 81.313 -2.055 -13.265 1.00 4.98 O ATOM 230 OE2 GLU A 15 80.459 -3.254 -11.691 1.00 4.51 O ATOM 0 H GLU A 15 81.449 0.900 -10.105 1.00 2.73 H new ATOM 0 HA GLU A 15 79.234 2.106 -11.463 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.407 -0.179 -12.680 1.00 3.01 H new ATOM 0 HB3 GLU A 15 80.911 0.716 -12.589 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.811 -0.688 -10.908 1.00 3.67 H new ATOM 0 HG3 GLU A 15 80.234 -1.187 -10.332 1.00 3.67 H new ATOM 237 N GLN A 16 78.377 -0.155 -9.308 1.00 2.04 N ATOM 238 CA GLN A 16 77.170 -0.769 -8.682 1.00 1.73 C ATOM 239 C GLN A 16 76.431 0.264 -7.831 1.00 1.35 C ATOM 240 O GLN A 16 75.227 0.402 -7.912 1.00 1.17 O ATOM 241 CB GLN A 16 77.709 -1.901 -7.805 1.00 1.74 C ATOM 242 CG GLN A 16 76.623 -2.350 -6.825 1.00 2.16 C ATOM 243 CD GLN A 16 76.495 -3.874 -6.865 1.00 2.30 C ATOM 244 OE1 GLN A 16 77.192 -4.573 -6.155 1.00 3.06 O ATOM 245 NE2 GLN A 16 75.626 -4.423 -7.669 1.00 2.19 N ATOM 0 H GLN A 16 79.258 -0.341 -8.829 1.00 2.04 H new ATOM 0 HA GLN A 16 76.460 -1.133 -9.425 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.021 -2.740 -8.427 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.590 -1.564 -7.259 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.872 -2.022 -5.816 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.671 -1.888 -7.085 1.00 2.16 H new ATOM 0 HE21 GLN A 16 75.041 -3.837 -8.265 1.00 2.19 H new ATOM 0 HE22 GLN A 16 75.532 -5.438 -7.702 1.00 2.19 H new ATOM 254 N LYS A 17 77.142 0.991 -7.014 1.00 1.41 N ATOM 255 CA LYS A 17 76.478 2.013 -6.158 1.00 1.21 C ATOM 256 C LYS A 17 75.979 3.178 -7.017 1.00 1.08 C ATOM 257 O LYS A 17 75.025 3.848 -6.677 1.00 0.97 O ATOM 258 CB LYS A 17 77.563 2.478 -5.188 1.00 1.52 C ATOM 259 CG LYS A 17 77.990 1.303 -4.306 1.00 2.28 C ATOM 260 CD LYS A 17 79.483 1.415 -3.992 1.00 2.64 C ATOM 261 CE LYS A 17 79.666 2.052 -2.614 1.00 2.74 C ATOM 262 NZ LYS A 17 79.963 3.485 -2.891 1.00 2.91 N ATOM 0 H LYS A 17 78.153 0.921 -6.902 1.00 1.41 H new ATOM 0 HA LYS A 17 75.609 1.616 -5.633 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.420 2.863 -5.740 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.189 3.294 -4.570 1.00 1.52 H new ATOM 0 HG2 LYS A 17 77.413 1.300 -3.382 1.00 2.28 H new ATOM 0 HG3 LYS A 17 77.784 0.360 -4.813 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.945 0.428 -4.013 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.982 2.017 -4.752 1.00 2.64 H new ATOM 0 HE2 LYS A 17 78.767 1.945 -2.007 1.00 2.74 H new ATOM 0 HE3 LYS A 17 80.480 1.579 -2.065 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 80.102 3.991 -1.993 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 80.827 3.556 -3.465 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 79.168 3.911 -3.409 1.00 2.91 H new ATOM 276 N ASN A 18 76.612 3.420 -8.132 1.00 1.19 N ATOM 277 CA ASN A 18 76.167 4.537 -9.012 1.00 1.13 C ATOM 278 C ASN A 18 74.825 4.188 -9.662 1.00 0.92 C ATOM 279 O ASN A 18 74.089 5.053 -10.093 1.00 0.77 O ATOM 280 CB ASN A 18 77.260 4.666 -10.073 1.00 1.38 C ATOM 281 CG ASN A 18 78.146 5.870 -9.746 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.654 6.956 -9.512 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.443 5.720 -9.719 1.00 2.51 N ATOM 0 H ASN A 18 77.417 2.893 -8.471 1.00 1.19 H new ATOM 0 HA ASN A 18 76.024 5.467 -8.462 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.860 3.757 -10.105 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.812 4.787 -11.059 1.00 1.38 H new ATOM 0 HD21 ASN A 18 80.044 6.515 -9.501 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.855 4.808 -9.916 1.00 2.51 H new ATOM 290 N GLU A 19 74.501 2.925 -9.729 1.00 1.02 N ATOM 291 CA GLU A 19 73.205 2.518 -10.344 1.00 0.98 C ATOM 292 C GLU A 19 72.060 2.775 -9.361 1.00 0.83 C ATOM 293 O GLU A 19 71.006 3.252 -9.729 1.00 0.82 O ATOM 294 CB GLU A 19 73.353 1.021 -10.622 1.00 1.25 C ATOM 295 CG GLU A 19 71.973 0.402 -10.855 1.00 1.54 C ATOM 296 CD GLU A 19 72.134 -0.997 -11.452 1.00 2.01 C ATOM 297 OE1 GLU A 19 73.256 -1.473 -11.501 1.00 2.60 O ATOM 298 OE2 GLU A 19 71.133 -1.568 -11.851 1.00 2.48 O ATOM 0 H GLU A 19 75.078 2.157 -9.384 1.00 1.02 H new ATOM 0 HA GLU A 19 72.978 3.077 -11.252 1.00 0.98 H new ATOM 0 HB2 GLU A 19 73.985 0.864 -11.496 1.00 1.25 H new ATOM 0 HB3 GLU A 19 73.845 0.532 -9.781 1.00 1.25 H new ATOM 0 HG2 GLU A 19 71.424 0.347 -9.915 1.00 1.54 H new ATOM 0 HG3 GLU A 19 71.390 1.031 -11.528 1.00 1.54 H new ATOM 305 N PHE A 20 72.265 2.461 -8.111 1.00 0.83 N ATOM 306 CA PHE A 20 71.193 2.686 -7.099 1.00 0.78 C ATOM 307 C PHE A 20 70.805 4.167 -7.054 1.00 0.69 C ATOM 308 O PHE A 20 69.672 4.514 -6.788 1.00 0.74 O ATOM 309 CB PHE A 20 71.814 2.258 -5.768 1.00 0.94 C ATOM 310 CG PHE A 20 72.049 0.766 -5.775 1.00 1.20 C ATOM 311 CD1 PHE A 20 71.080 -0.093 -6.308 1.00 2.07 C ATOM 312 CD2 PHE A 20 73.236 0.241 -5.249 1.00 1.96 C ATOM 313 CE1 PHE A 20 71.299 -1.475 -6.315 1.00 2.93 C ATOM 314 CE2 PHE A 20 73.454 -1.142 -5.256 1.00 2.88 C ATOM 315 CZ PHE A 20 72.485 -1.999 -5.789 1.00 3.19 C ATOM 0 H PHE A 20 73.128 2.058 -7.746 1.00 0.83 H new ATOM 0 HA PHE A 20 70.286 2.128 -7.329 1.00 0.78 H new ATOM 0 HB2 PHE A 20 72.755 2.784 -5.609 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.154 2.529 -4.944 1.00 0.94 H new ATOM 0 HD1 PHE A 20 70.164 0.311 -6.713 1.00 2.07 H new ATOM 0 HD2 PHE A 20 73.984 0.903 -4.838 1.00 1.96 H new ATOM 0 HE1 PHE A 20 70.552 -2.138 -6.727 1.00 2.93 H new ATOM 0 HE2 PHE A 20 74.369 -1.547 -4.850 1.00 2.88 H new ATOM 0 HZ PHE A 20 72.653 -3.066 -5.794 1.00 3.19 H new ATOM 325 N LYS A 21 71.739 5.041 -7.308 1.00 0.73 N ATOM 326 CA LYS A 21 71.427 6.500 -7.273 1.00 0.83 C ATOM 327 C LYS A 21 70.283 6.829 -8.236 1.00 0.81 C ATOM 328 O LYS A 21 69.291 7.419 -7.858 1.00 0.97 O ATOM 329 CB LYS A 21 72.716 7.190 -7.715 1.00 1.00 C ATOM 330 CG LYS A 21 72.510 8.705 -7.709 1.00 1.37 C ATOM 331 CD LYS A 21 73.867 9.408 -7.667 1.00 1.81 C ATOM 332 CE LYS A 21 73.662 10.895 -7.374 1.00 2.52 C ATOM 333 NZ LYS A 21 73.443 11.523 -8.707 1.00 3.32 N ATOM 0 H LYS A 21 72.705 4.809 -7.538 1.00 0.73 H new ATOM 0 HA LYS A 21 71.106 6.827 -6.284 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.533 6.921 -7.046 1.00 1.00 H new ATOM 0 HB3 LYS A 21 72.997 6.854 -8.713 1.00 1.00 H new ATOM 0 HG2 LYS A 21 71.958 9.010 -8.598 1.00 1.37 H new ATOM 0 HG3 LYS A 21 71.911 8.997 -6.846 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.498 8.959 -6.900 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.384 9.282 -8.618 1.00 1.81 H new ATOM 0 HE2 LYS A 21 72.807 11.054 -6.717 1.00 2.52 H new ATOM 0 HE3 LYS A 21 74.531 11.322 -6.874 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 73.294 12.546 -8.589 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 74.276 11.361 -9.308 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 72.605 11.101 -9.156 1.00 3.32 H new ATOM 347 N ALA A 22 70.412 6.458 -9.480 1.00 0.78 N ATOM 348 CA ALA A 22 69.328 6.758 -10.460 1.00 0.87 C ATOM 349 C ALA A 22 67.971 6.315 -9.903 1.00 0.81 C ATOM 350 O ALA A 22 67.077 7.115 -9.714 1.00 0.83 O ATOM 351 CB ALA A 22 69.685 5.949 -11.708 1.00 0.97 C ATOM 0 H ALA A 22 71.218 5.962 -9.860 1.00 0.78 H new ATOM 0 HA ALA A 22 69.250 7.824 -10.674 1.00 0.87 H new ATOM 0 HB1 ALA A 22 68.932 6.117 -12.478 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.660 6.264 -12.079 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.717 4.889 -11.457 1.00 0.97 H new ATOM 357 N ALA A 23 67.811 5.047 -9.644 1.00 0.80 N ATOM 358 CA ALA A 23 66.512 4.550 -9.105 1.00 0.81 C ATOM 359 C ALA A 23 66.125 5.315 -7.834 1.00 0.74 C ATOM 360 O ALA A 23 64.966 5.585 -7.591 1.00 0.77 O ATOM 361 CB ALA A 23 66.759 3.075 -8.790 1.00 0.89 C ATOM 0 H ALA A 23 68.525 4.331 -9.782 1.00 0.80 H new ATOM 0 HA ALA A 23 65.694 4.689 -9.812 1.00 0.81 H new ATOM 0 HB1 ALA A 23 65.848 2.632 -8.387 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.045 2.551 -9.702 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.560 2.989 -8.056 1.00 0.89 H new ATOM 367 N PHE A 24 67.081 5.661 -7.016 1.00 0.71 N ATOM 368 CA PHE A 24 66.752 6.400 -5.763 1.00 0.72 C ATOM 369 C PHE A 24 65.932 7.655 -6.081 1.00 0.71 C ATOM 370 O PHE A 24 64.909 7.907 -5.476 1.00 0.73 O ATOM 371 CB PHE A 24 68.101 6.783 -5.154 1.00 0.82 C ATOM 372 CG PHE A 24 67.874 7.590 -3.899 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.373 8.893 -3.988 1.00 1.51 C ATOM 374 CD2 PHE A 24 68.163 7.034 -2.647 1.00 1.81 C ATOM 375 CE1 PHE A 24 67.161 9.642 -2.825 1.00 1.88 C ATOM 376 CE2 PHE A 24 67.950 7.783 -1.484 1.00 2.09 C ATOM 377 CZ PHE A 24 67.449 9.087 -1.572 1.00 1.85 C ATOM 0 H PHE A 24 68.072 5.465 -7.160 1.00 0.71 H new ATOM 0 HA PHE A 24 66.155 5.796 -5.080 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.676 5.886 -4.924 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.685 7.361 -5.870 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.150 9.321 -4.954 1.00 1.51 H new ATOM 0 HD2 PHE A 24 68.550 6.028 -2.579 1.00 1.81 H new ATOM 0 HE1 PHE A 24 66.775 10.648 -2.894 1.00 1.88 H new ATOM 0 HE2 PHE A 24 68.172 7.354 -0.518 1.00 2.09 H new ATOM 0 HZ PHE A 24 67.285 9.665 -0.674 1.00 1.85 H new ATOM 387 N ASP A 25 66.372 8.443 -7.024 1.00 0.81 N ATOM 388 CA ASP A 25 65.613 9.682 -7.373 1.00 0.97 C ATOM 389 C ASP A 25 64.286 9.321 -8.043 1.00 1.04 C ATOM 390 O ASP A 25 63.412 10.151 -8.194 1.00 1.23 O ATOM 391 CB ASP A 25 66.515 10.438 -8.349 1.00 1.18 C ATOM 392 CG ASP A 25 67.453 11.362 -7.570 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.402 11.338 -6.352 1.00 2.18 O ATOM 394 OD2 ASP A 25 68.209 12.078 -8.207 1.00 1.98 O ATOM 0 H ASP A 25 67.221 8.285 -7.567 1.00 0.81 H new ATOM 0 HA ASP A 25 65.372 10.278 -6.493 1.00 0.97 H new ATOM 0 HB2 ASP A 25 67.095 9.733 -8.945 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.909 11.020 -9.044 1.00 1.18 H new ATOM 399 N ILE A 26 64.127 8.092 -8.450 1.00 0.99 N ATOM 400 CA ILE A 26 62.855 7.689 -9.112 1.00 1.18 C ATOM 401 C ILE A 26 61.768 7.421 -8.065 1.00 1.09 C ATOM 402 O ILE A 26 60.594 7.607 -8.317 1.00 1.23 O ATOM 403 CB ILE A 26 63.196 6.416 -9.879 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.157 6.765 -11.022 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.909 5.812 -10.443 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.154 5.648 -12.065 1.00 1.61 C ATOM 0 H ILE A 26 64.821 7.351 -8.353 1.00 0.99 H new ATOM 0 HA ILE A 26 62.467 8.467 -9.769 1.00 1.18 H new ATOM 0 HB ILE A 26 63.671 5.692 -9.217 1.00 1.38 H new ATOM 0 HG12 ILE A 26 63.859 7.706 -11.484 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.165 6.906 -10.631 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.145 4.901 -10.993 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.229 5.576 -9.625 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.435 6.528 -11.114 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.839 5.903 -12.874 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.473 4.715 -11.600 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.148 5.528 -12.466 1.00 1.61 H new ATOM 418 N PHE A 27 62.146 6.989 -6.891 1.00 0.94 N ATOM 419 CA PHE A 27 61.128 6.716 -5.837 1.00 0.95 C ATOM 420 C PHE A 27 60.632 8.031 -5.230 1.00 0.79 C ATOM 421 O PHE A 27 59.637 8.068 -4.533 1.00 0.87 O ATOM 422 CB PHE A 27 61.862 5.883 -4.788 1.00 1.05 C ATOM 423 CG PHE A 27 62.635 4.781 -5.472 1.00 1.28 C ATOM 424 CD1 PHE A 27 61.986 3.929 -6.374 1.00 1.97 C ATOM 425 CD2 PHE A 27 63.999 4.612 -5.207 1.00 1.67 C ATOM 426 CE1 PHE A 27 62.701 2.907 -7.009 1.00 2.24 C ATOM 427 CE2 PHE A 27 64.713 3.589 -5.842 1.00 1.91 C ATOM 428 CZ PHE A 27 64.064 2.737 -6.744 1.00 1.91 C ATOM 0 H PHE A 27 63.113 6.814 -6.618 1.00 0.94 H new ATOM 0 HA PHE A 27 60.253 6.198 -6.229 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.540 6.516 -4.215 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.149 5.458 -4.082 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.934 4.060 -6.580 1.00 1.97 H new ATOM 0 HD2 PHE A 27 64.500 5.270 -4.513 1.00 1.67 H new ATOM 0 HE1 PHE A 27 62.200 2.249 -7.704 1.00 2.24 H new ATOM 0 HE2 PHE A 27 65.765 3.457 -5.636 1.00 1.91 H new ATOM 0 HZ PHE A 27 64.616 1.949 -7.235 1.00 1.91 H new ATOM 438 N VAL A 28 61.317 9.109 -5.492 1.00 0.76 N ATOM 439 CA VAL A 28 60.886 10.420 -4.935 1.00 0.78 C ATOM 440 C VAL A 28 60.403 11.335 -6.063 1.00 0.97 C ATOM 441 O VAL A 28 60.485 12.543 -5.975 1.00 1.39 O ATOM 442 CB VAL A 28 62.132 11.000 -4.266 1.00 0.77 C ATOM 443 CG1 VAL A 28 62.365 10.299 -2.925 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.354 10.792 -5.165 1.00 1.34 C ATOM 0 H VAL A 28 62.158 9.138 -6.069 1.00 0.76 H new ATOM 0 HA VAL A 28 60.060 10.319 -4.230 1.00 0.78 H new ATOM 0 HB VAL A 28 61.984 12.067 -4.103 1.00 0.77 H new ATOM 0 HG11 VAL A 28 63.254 10.712 -2.448 1.00 1.33 H new ATOM 0 HG12 VAL A 28 61.501 10.453 -2.279 1.00 1.33 H new ATOM 0 HG13 VAL A 28 62.507 9.231 -3.092 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.237 11.208 -4.681 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.503 9.726 -5.336 1.00 1.34 H new ATOM 0 HG23 VAL A 28 63.193 11.294 -6.119 1.00 1.34 H new ATOM 454 N LEU A 29 59.898 10.765 -7.122 1.00 1.11 N ATOM 455 CA LEU A 29 59.407 11.598 -8.256 1.00 1.39 C ATOM 456 C LEU A 29 58.536 12.743 -7.731 1.00 1.56 C ATOM 457 O LEU A 29 58.757 13.896 -8.041 1.00 1.98 O ATOM 458 CB LEU A 29 58.578 10.644 -9.118 1.00 1.45 C ATOM 459 CG LEU A 29 59.489 9.948 -10.130 1.00 1.71 C ATOM 460 CD1 LEU A 29 58.647 9.061 -11.050 1.00 2.28 C ATOM 461 CD2 LEU A 29 60.218 11.001 -10.967 1.00 2.41 C ATOM 0 H LEU A 29 59.804 9.758 -7.251 1.00 1.11 H new ATOM 0 HA LEU A 29 60.222 12.052 -8.820 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.084 9.904 -8.488 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.794 11.195 -9.637 1.00 1.45 H new ATOM 0 HG LEU A 29 60.218 9.334 -9.600 1.00 1.71 H new ATOM 0 HD11 LEU A 29 59.296 8.565 -11.771 1.00 2.28 H new ATOM 0 HD12 LEU A 29 58.126 8.311 -10.455 1.00 2.28 H new ATOM 0 HD13 LEU A 29 57.918 9.674 -11.580 1.00 2.28 H new ATOM 0 HD21 LEU A 29 60.868 10.506 -11.689 1.00 2.41 H new ATOM 0 HD22 LEU A 29 59.488 11.614 -11.496 1.00 2.41 H new ATOM 0 HD23 LEU A 29 60.818 11.634 -10.313 1.00 2.41 H new ATOM 473 N GLY A 30 57.545 12.433 -6.938 1.00 1.92 N ATOM 474 CA GLY A 30 56.661 13.503 -6.397 1.00 2.16 C ATOM 475 C GLY A 30 57.002 13.758 -4.927 1.00 1.95 C ATOM 476 O GLY A 30 56.349 14.529 -4.253 1.00 2.01 O ATOM 0 H GLY A 30 57.311 11.485 -6.642 1.00 1.92 H new ATOM 0 HA2 GLY A 30 56.787 14.419 -6.974 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.616 13.208 -6.492 1.00 2.16 H new ATOM 480 N ALA A 31 58.022 13.116 -4.422 1.00 1.94 N ATOM 481 CA ALA A 31 58.401 13.325 -2.995 1.00 1.87 C ATOM 482 C ALA A 31 58.441 14.821 -2.673 1.00 2.03 C ATOM 483 O ALA A 31 58.311 15.657 -3.544 1.00 2.28 O ATOM 484 CB ALA A 31 59.794 12.711 -2.863 1.00 1.50 C ATOM 0 H ALA A 31 58.608 12.457 -4.935 1.00 1.94 H new ATOM 0 HA ALA A 31 57.688 12.871 -2.307 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.146 12.824 -1.838 1.00 1.50 H new ATOM 0 HB2 ALA A 31 59.750 11.652 -3.117 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.481 13.218 -3.540 1.00 1.50 H new ATOM 490 N GLU A 32 58.621 15.165 -1.426 1.00 2.22 N ATOM 491 CA GLU A 32 58.671 16.608 -1.053 1.00 2.52 C ATOM 492 C GLU A 32 60.115 17.033 -0.780 1.00 2.19 C ATOM 493 O GLU A 32 60.479 18.179 -0.951 1.00 2.44 O ATOM 494 CB GLU A 32 57.826 16.721 0.217 1.00 3.02 C ATOM 495 CG GLU A 32 58.524 15.987 1.363 1.00 3.65 C ATOM 496 CD GLU A 32 57.473 15.395 2.303 1.00 4.03 C ATOM 497 OE1 GLU A 32 56.688 16.160 2.840 1.00 4.40 O ATOM 498 OE2 GLU A 32 57.469 14.186 2.470 1.00 4.34 O ATOM 0 H GLU A 32 58.735 14.511 -0.652 1.00 2.22 H new ATOM 0 HA GLU A 32 58.296 17.253 -1.848 1.00 2.52 H new ATOM 0 HB2 GLU A 32 57.681 17.769 0.478 1.00 3.02 H new ATOM 0 HB3 GLU A 32 56.837 16.295 0.047 1.00 3.02 H new ATOM 0 HG2 GLU A 32 59.161 15.196 0.968 1.00 3.65 H new ATOM 0 HG3 GLU A 32 59.170 16.674 1.909 1.00 3.65 H new ATOM 505 N ASP A 33 60.944 16.117 -0.360 1.00 1.88 N ATOM 506 CA ASP A 33 62.364 16.468 -0.081 1.00 1.82 C ATOM 507 C ASP A 33 63.298 15.578 -0.906 1.00 1.49 C ATOM 508 O ASP A 33 64.350 16.002 -1.343 1.00 1.70 O ATOM 509 CB ASP A 33 62.554 16.209 1.413 1.00 2.02 C ATOM 510 CG ASP A 33 62.353 14.720 1.703 1.00 2.43 C ATOM 511 OD1 ASP A 33 61.214 14.320 1.881 1.00 2.79 O ATOM 512 OD2 ASP A 33 63.341 14.007 1.743 1.00 2.98 O ATOM 0 H ASP A 33 60.699 15.140 -0.198 1.00 1.88 H new ATOM 0 HA ASP A 33 62.594 17.500 -0.344 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.552 16.519 1.723 1.00 2.02 H new ATOM 0 HB3 ASP A 33 61.843 16.802 1.989 1.00 2.02 H new ATOM 517 N GLY A 34 62.922 14.347 -1.123 1.00 1.25 N ATOM 518 CA GLY A 34 63.788 13.433 -1.921 1.00 1.06 C ATOM 519 C GLY A 34 64.171 12.217 -1.076 1.00 0.97 C ATOM 520 O GLY A 34 65.319 11.821 -1.026 1.00 1.19 O ATOM 0 H GLY A 34 62.053 13.935 -0.782 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.263 13.112 -2.820 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.686 13.959 -2.247 1.00 1.06 H new ATOM 524 N CYS A 35 63.220 11.618 -0.412 1.00 0.83 N ATOM 525 CA CYS A 35 63.533 10.425 0.427 1.00 0.79 C ATOM 526 C CYS A 35 62.690 9.229 -0.019 1.00 0.72 C ATOM 527 O CYS A 35 61.590 9.381 -0.513 1.00 0.75 O ATOM 528 CB CYS A 35 63.165 10.837 1.853 1.00 0.83 C ATOM 529 SG CYS A 35 64.672 11.219 2.780 1.00 1.87 S ATOM 0 H CYS A 35 62.240 11.903 -0.414 1.00 0.83 H new ATOM 0 HA CYS A 35 64.578 10.125 0.345 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.507 11.706 1.833 1.00 0.83 H new ATOM 0 HB3 CYS A 35 62.617 10.034 2.345 1.00 0.83 H new ATOM 0 HG CYS A 35 64.842 12.507 2.820 1.00 1.87 H new ATOM 535 N ILE A 36 63.196 8.037 0.149 1.00 0.68 N ATOM 536 CA ILE A 36 62.421 6.830 -0.267 1.00 0.69 C ATOM 537 C ILE A 36 61.891 6.102 0.972 1.00 0.78 C ATOM 538 O ILE A 36 62.441 5.110 1.405 1.00 0.91 O ATOM 539 CB ILE A 36 63.410 5.936 -1.031 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.466 6.791 -1.740 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.651 5.117 -2.078 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.493 5.879 -2.412 1.00 0.76 C ATOM 0 H ILE A 36 64.112 7.846 0.556 1.00 0.68 H new ATOM 0 HA ILE A 36 61.563 7.091 -0.887 1.00 0.69 H new ATOM 0 HB ILE A 36 63.903 5.274 -0.320 1.00 0.66 H new ATOM 0 HG12 ILE A 36 63.991 7.432 -2.483 1.00 0.65 H new ATOM 0 HG13 ILE A 36 64.960 7.446 -1.023 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.351 4.482 -2.621 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.906 4.495 -1.583 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.155 5.790 -2.777 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.244 6.487 -2.916 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.976 5.257 -1.658 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.992 5.242 -3.141 1.00 0.76 H new ATOM 554 N SER A 37 60.829 6.596 1.549 1.00 0.79 N ATOM 555 CA SER A 37 60.264 5.942 2.766 1.00 0.91 C ATOM 556 C SER A 37 59.828 4.508 2.455 1.00 0.85 C ATOM 557 O SER A 37 60.059 3.996 1.378 1.00 0.92 O ATOM 558 CB SER A 37 59.056 6.796 3.147 1.00 1.09 C ATOM 559 OG SER A 37 59.506 8.022 3.707 1.00 1.94 O ATOM 0 H SER A 37 60.327 7.425 1.230 1.00 0.79 H new ATOM 0 HA SER A 37 60.995 5.879 3.572 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.440 6.988 2.268 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.431 6.263 3.864 1.00 1.09 H new ATOM 0 HG SER A 37 58.733 8.573 3.951 1.00 1.94 H new ATOM 565 N THR A 38 59.198 3.856 3.396 1.00 0.88 N ATOM 566 CA THR A 38 58.745 2.454 3.161 1.00 1.02 C ATOM 567 C THR A 38 57.489 2.439 2.286 1.00 1.13 C ATOM 568 O THR A 38 57.236 1.494 1.565 1.00 1.48 O ATOM 569 CB THR A 38 58.441 1.895 4.552 1.00 1.12 C ATOM 570 OG1 THR A 38 57.822 0.622 4.424 1.00 1.47 O ATOM 571 CG2 THR A 38 57.503 2.849 5.290 1.00 1.25 C ATOM 0 H THR A 38 58.978 4.234 4.317 1.00 0.88 H new ATOM 0 HA THR A 38 59.497 1.861 2.641 1.00 1.02 H new ATOM 0 HB THR A 38 59.369 1.792 5.115 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.628 0.262 5.314 1.00 1.47 H new ATOM 0 HG21 THR A 38 57.286 2.451 6.281 1.00 1.25 H new ATOM 0 HG22 THR A 38 57.979 3.825 5.387 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.574 2.952 4.729 1.00 1.25 H new ATOM 579 N LYS A 39 56.701 3.478 2.341 1.00 1.09 N ATOM 580 CA LYS A 39 55.465 3.517 1.505 1.00 1.33 C ATOM 581 C LYS A 39 55.825 3.319 0.032 1.00 1.20 C ATOM 582 O LYS A 39 55.153 2.612 -0.693 1.00 1.45 O ATOM 583 CB LYS A 39 54.876 4.910 1.732 1.00 1.57 C ATOM 584 CG LYS A 39 55.911 5.970 1.351 1.00 2.27 C ATOM 585 CD LYS A 39 55.564 7.292 2.038 1.00 2.86 C ATOM 586 CE LYS A 39 56.604 8.351 1.662 1.00 3.52 C ATOM 587 NZ LYS A 39 55.838 9.403 0.939 1.00 4.37 N ATOM 0 H LYS A 39 56.858 4.299 2.926 1.00 1.09 H new ATOM 0 HA LYS A 39 54.759 2.730 1.770 1.00 1.33 H new ATOM 0 HB2 LYS A 39 53.973 5.037 1.134 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.586 5.028 2.776 1.00 1.57 H new ATOM 0 HG2 LYS A 39 56.908 5.644 1.649 1.00 2.27 H new ATOM 0 HG3 LYS A 39 55.929 6.104 0.269 1.00 2.27 H new ATOM 0 HD2 LYS A 39 54.569 7.621 1.737 1.00 2.86 H new ATOM 0 HD3 LYS A 39 55.541 7.157 3.119 1.00 2.86 H new ATOM 0 HE2 LYS A 39 57.092 8.757 2.548 1.00 3.52 H new ATOM 0 HE3 LYS A 39 57.387 7.929 1.032 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 56.484 10.165 0.649 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 55.390 8.989 0.097 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 55.105 9.791 1.566 1.00 4.37 H new ATOM 601 N GLU A 40 56.883 3.938 -0.417 1.00 0.96 N ATOM 602 CA GLU A 40 57.289 3.783 -1.843 1.00 0.95 C ATOM 603 C GLU A 40 58.546 2.915 -1.942 1.00 0.84 C ATOM 604 O GLU A 40 59.438 3.185 -2.722 1.00 0.95 O ATOM 605 CB GLU A 40 57.578 5.205 -2.328 1.00 1.08 C ATOM 606 CG GLU A 40 57.193 5.329 -3.803 1.00 1.33 C ATOM 607 CD GLU A 40 55.992 6.265 -3.940 1.00 1.85 C ATOM 608 OE1 GLU A 40 55.332 6.501 -2.941 1.00 2.70 O ATOM 609 OE2 GLU A 40 55.750 6.731 -5.042 1.00 1.99 O ATOM 0 H GLU A 40 57.484 4.544 0.142 1.00 0.96 H new ATOM 0 HA GLU A 40 56.520 3.297 -2.443 1.00 0.95 H new ATOM 0 HB2 GLU A 40 57.016 5.925 -1.733 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.635 5.438 -2.196 1.00 1.08 H new ATOM 0 HG2 GLU A 40 58.035 5.714 -4.378 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.951 4.347 -4.210 1.00 1.33 H new ATOM 616 N LEU A 41 58.626 1.874 -1.158 1.00 0.81 N ATOM 617 CA LEU A 41 59.827 0.992 -1.213 1.00 0.75 C ATOM 618 C LEU A 41 59.421 -0.430 -1.610 1.00 0.77 C ATOM 619 O LEU A 41 60.037 -1.045 -2.458 1.00 0.77 O ATOM 620 CB LEU A 41 60.406 1.012 0.202 1.00 0.82 C ATOM 621 CG LEU A 41 61.707 1.817 0.209 1.00 0.89 C ATOM 622 CD1 LEU A 41 62.384 1.682 1.573 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.644 1.282 -0.877 1.00 1.20 C ATOM 0 H LEU A 41 57.913 1.597 -0.483 1.00 0.81 H new ATOM 0 HA LEU A 41 60.553 1.332 -1.951 1.00 0.75 H new ATOM 0 HB2 LEU A 41 59.689 1.454 0.894 1.00 0.82 H new ATOM 0 HB3 LEU A 41 60.594 -0.006 0.544 1.00 0.82 H new ATOM 0 HG LEU A 41 61.484 2.866 0.015 1.00 0.89 H new ATOM 0 HD11 LEU A 41 63.311 2.256 1.578 1.00 1.10 H new ATOM 0 HD12 LEU A 41 61.719 2.061 2.349 1.00 1.10 H new ATOM 0 HD13 LEU A 41 62.606 0.633 1.767 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.571 1.855 -0.872 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.865 0.233 -0.682 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.164 1.377 -1.851 1.00 1.20 H new ATOM 635 N GLY A 42 58.388 -0.956 -1.006 1.00 0.88 N ATOM 636 CA GLY A 42 57.946 -2.335 -1.359 1.00 1.02 C ATOM 637 C GLY A 42 57.957 -2.487 -2.878 1.00 0.99 C ATOM 638 O GLY A 42 58.649 -3.324 -3.424 1.00 1.11 O ATOM 0 H GLY A 42 57.834 -0.492 -0.286 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.608 -3.071 -0.902 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.945 -2.521 -0.969 1.00 1.02 H new ATOM 642 N LYS A 43 57.204 -1.674 -3.568 1.00 0.91 N ATOM 643 CA LYS A 43 57.185 -1.764 -5.055 1.00 1.00 C ATOM 644 C LYS A 43 58.592 -1.510 -5.599 1.00 0.84 C ATOM 645 O LYS A 43 59.040 -2.161 -6.520 1.00 0.89 O ATOM 646 CB LYS A 43 56.224 -0.665 -5.509 1.00 1.12 C ATOM 647 CG LYS A 43 54.789 -1.066 -5.162 1.00 1.32 C ATOM 648 CD LYS A 43 54.251 -0.140 -4.069 1.00 1.85 C ATOM 649 CE LYS A 43 52.791 0.207 -4.369 1.00 2.24 C ATOM 650 NZ LYS A 43 52.856 1.252 -5.428 1.00 2.80 N ATOM 0 H LYS A 43 56.603 -0.954 -3.167 1.00 0.91 H new ATOM 0 HA LYS A 43 56.870 -2.744 -5.413 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.477 0.277 -5.023 1.00 1.12 H new ATOM 0 HB3 LYS A 43 56.319 -0.505 -6.583 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.158 -1.004 -6.049 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.761 -2.101 -4.823 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.328 -0.625 -3.096 1.00 1.85 H new ATOM 0 HD3 LYS A 43 54.850 0.770 -4.020 1.00 1.85 H new ATOM 0 HE2 LYS A 43 52.239 -0.668 -4.711 1.00 2.24 H new ATOM 0 HE3 LYS A 43 52.282 0.577 -3.479 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 52.479 2.147 -5.056 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 53.844 1.388 -5.722 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 52.290 0.952 -6.247 1.00 2.80 H new ATOM 664 N VAL A 44 59.295 -0.571 -5.023 1.00 0.75 N ATOM 665 CA VAL A 44 60.677 -0.275 -5.495 1.00 0.68 C ATOM 666 C VAL A 44 61.549 -1.524 -5.360 1.00 0.68 C ATOM 667 O VAL A 44 62.182 -1.956 -6.304 1.00 0.76 O ATOM 668 CB VAL A 44 61.182 0.835 -4.575 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.677 1.053 -4.811 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.425 2.128 -4.881 1.00 1.70 C ATOM 0 H VAL A 44 58.970 0.004 -4.245 1.00 0.75 H new ATOM 0 HA VAL A 44 60.705 0.025 -6.542 1.00 0.68 H new ATOM 0 HB VAL A 44 61.017 0.551 -3.536 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.037 1.845 -4.155 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.217 0.131 -4.597 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.844 1.339 -5.850 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.783 2.923 -4.226 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.593 2.411 -5.920 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.359 1.973 -4.715 1.00 1.70 H new ATOM 680 N MET A 45 61.581 -2.114 -4.196 1.00 0.79 N ATOM 681 CA MET A 45 62.403 -3.340 -4.008 1.00 0.99 C ATOM 682 C MET A 45 62.076 -4.350 -5.109 1.00 1.03 C ATOM 683 O MET A 45 62.932 -5.068 -5.584 1.00 1.16 O ATOM 684 CB MET A 45 61.997 -3.886 -2.638 1.00 1.26 C ATOM 685 CG MET A 45 62.936 -3.327 -1.567 1.00 1.54 C ATOM 686 SD MET A 45 64.150 -4.589 -1.109 1.00 2.11 S ATOM 687 CE MET A 45 65.617 -3.721 -1.719 1.00 1.74 C ATOM 0 H MET A 45 61.074 -1.799 -3.369 1.00 0.79 H new ATOM 0 HA MET A 45 63.473 -3.139 -4.059 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.967 -3.608 -2.415 1.00 1.26 H new ATOM 0 HB3 MET A 45 62.040 -4.975 -2.642 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.444 -2.438 -1.942 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.364 -3.022 -0.690 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.502 -4.330 -1.536 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.515 -3.541 -2.789 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.718 -2.768 -1.199 1.00 1.74 H new ATOM 697 N ARG A 46 60.838 -4.405 -5.520 1.00 1.05 N ATOM 698 CA ARG A 46 60.451 -5.360 -6.596 1.00 1.22 C ATOM 699 C ARG A 46 60.957 -4.849 -7.948 1.00 1.26 C ATOM 700 O ARG A 46 61.477 -5.599 -8.750 1.00 1.51 O ATOM 701 CB ARG A 46 58.921 -5.391 -6.566 1.00 1.28 C ATOM 702 CG ARG A 46 58.442 -6.827 -6.339 1.00 1.46 C ATOM 703 CD ARG A 46 56.912 -6.858 -6.322 1.00 1.98 C ATOM 704 NE ARG A 46 56.559 -8.286 -6.078 1.00 2.34 N ATOM 705 CZ ARG A 46 55.544 -8.823 -6.699 1.00 2.82 C ATOM 706 NH1 ARG A 46 55.646 -9.142 -7.960 1.00 3.34 N ATOM 707 NH2 ARG A 46 54.428 -9.041 -6.058 1.00 3.26 N ATOM 0 H ARG A 46 60.078 -3.830 -5.157 1.00 1.05 H new ATOM 0 HA ARG A 46 60.877 -6.353 -6.449 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.549 -4.743 -5.772 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.521 -5.007 -7.504 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.821 -7.477 -7.128 1.00 1.46 H new ATOM 0 HG3 ARG A 46 58.835 -7.208 -5.396 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.513 -6.213 -5.539 1.00 1.98 H new ATOM 0 HD3 ARG A 46 56.499 -6.505 -7.267 1.00 1.98 H new ATOM 0 HE ARG A 46 57.111 -8.843 -5.426 1.00 2.34 H new ATOM 0 HH11 ARG A 46 56.519 -8.972 -8.460 1.00 3.34 H new ATOM 0 HH12 ARG A 46 54.853 -9.562 -8.446 1.00 3.34 H new ATOM 0 HH21 ARG A 46 54.349 -8.792 -5.072 1.00 3.26 H new ATOM 0 HH22 ARG A 46 53.635 -9.461 -6.543 1.00 3.26 H new ATOM 721 N MET A 47 60.816 -3.576 -8.202 1.00 1.11 N ATOM 722 CA MET A 47 61.297 -3.016 -9.497 1.00 1.26 C ATOM 723 C MET A 47 62.760 -3.406 -9.721 1.00 1.19 C ATOM 724 O MET A 47 63.104 -4.020 -10.712 1.00 1.31 O ATOM 725 CB MET A 47 61.166 -1.498 -9.350 1.00 1.28 C ATOM 726 CG MET A 47 59.696 -1.129 -9.137 1.00 1.46 C ATOM 727 SD MET A 47 59.275 0.293 -10.176 1.00 1.99 S ATOM 728 CE MET A 47 60.670 1.342 -9.699 1.00 2.19 C ATOM 0 H MET A 47 60.389 -2.900 -7.569 1.00 1.11 H new ATOM 0 HA MET A 47 60.728 -3.391 -10.348 1.00 1.26 H new ATOM 0 HB2 MET A 47 61.764 -1.151 -8.508 1.00 1.28 H new ATOM 0 HB3 MET A 47 61.551 -1.001 -10.241 1.00 1.28 H new ATOM 0 HG2 MET A 47 59.057 -1.977 -9.386 1.00 1.46 H new ATOM 0 HG3 MET A 47 59.518 -0.892 -8.088 1.00 1.46 H new ATOM 0 HE1 MET A 47 60.356 2.386 -9.695 1.00 2.19 H new ATOM 0 HE2 MET A 47 61.012 1.062 -8.702 1.00 2.19 H new ATOM 0 HE3 MET A 47 61.484 1.211 -10.412 1.00 2.19 H new ATOM 738 N LEU A 48 63.622 -3.060 -8.805 1.00 1.09 N ATOM 739 CA LEU A 48 65.060 -3.417 -8.962 1.00 1.18 C ATOM 740 C LEU A 48 65.197 -4.900 -9.315 1.00 1.51 C ATOM 741 O LEU A 48 65.538 -5.256 -10.426 1.00 1.89 O ATOM 742 CB LEU A 48 65.689 -3.134 -7.598 1.00 1.18 C ATOM 743 CG LEU A 48 65.789 -1.624 -7.382 1.00 1.35 C ATOM 744 CD1 LEU A 48 66.557 -1.341 -6.090 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.528 -0.990 -8.564 1.00 1.70 C ATOM 0 H LEU A 48 63.393 -2.546 -7.955 1.00 1.09 H new ATOM 0 HA LEU A 48 65.542 -2.851 -9.759 1.00 1.18 H new ATOM 0 HB2 LEU A 48 65.088 -3.585 -6.809 1.00 1.18 H new ATOM 0 HB3 LEU A 48 66.679 -3.586 -7.542 1.00 1.18 H new ATOM 0 HG LEU A 48 64.787 -1.200 -7.307 1.00 1.35 H new ATOM 0 HD11 LEU A 48 66.628 -0.264 -5.937 1.00 2.05 H new ATOM 0 HD12 LEU A 48 66.032 -1.793 -5.248 1.00 2.05 H new ATOM 0 HD13 LEU A 48 67.559 -1.764 -6.162 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.601 0.087 -8.412 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.529 -1.414 -8.637 1.00 1.70 H new ATOM 0 HD23 LEU A 48 65.981 -1.191 -9.485 1.00 1.70 H new ATOM 757 N GLY A 49 64.929 -5.764 -8.377 1.00 1.56 N ATOM 758 CA GLY A 49 65.039 -7.223 -8.649 1.00 1.97 C ATOM 759 C GLY A 49 64.924 -7.991 -7.331 1.00 1.69 C ATOM 760 O GLY A 49 65.579 -8.992 -7.124 1.00 1.87 O ATOM 0 H GLY A 49 64.637 -5.521 -7.430 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.253 -7.537 -9.336 1.00 1.97 H new ATOM 0 HA3 GLY A 49 65.991 -7.444 -9.131 1.00 1.97 H new ATOM 764 N GLN A 50 64.094 -7.525 -6.437 1.00 1.38 N ATOM 765 CA GLN A 50 63.935 -8.223 -5.129 1.00 1.26 C ATOM 766 C GLN A 50 62.467 -8.597 -4.902 1.00 1.19 C ATOM 767 O GLN A 50 61.608 -8.294 -5.706 1.00 1.25 O ATOM 768 CB GLN A 50 64.397 -7.209 -4.082 1.00 1.39 C ATOM 769 CG GLN A 50 65.848 -6.813 -4.360 1.00 1.69 C ATOM 770 CD GLN A 50 66.704 -7.115 -3.127 1.00 2.12 C ATOM 771 OE1 GLN A 50 66.191 -7.224 -2.031 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.993 -7.258 -3.260 1.00 2.76 N ATOM 0 H GLN A 50 63.519 -6.691 -6.556 1.00 1.38 H new ATOM 0 HA GLN A 50 64.508 -9.149 -5.083 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.757 -6.327 -4.107 1.00 1.39 H new ATOM 0 HB3 GLN A 50 64.311 -7.637 -3.083 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.227 -7.361 -5.222 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.906 -5.753 -4.606 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.424 -7.167 -4.180 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.570 -7.461 -2.444 1.00 2.76 H new ATOM 781 N ASN A 51 62.176 -9.254 -3.813 1.00 1.22 N ATOM 782 CA ASN A 51 60.765 -9.649 -3.533 1.00 1.29 C ATOM 783 C ASN A 51 60.525 -9.713 -2.022 1.00 1.25 C ATOM 784 O ASN A 51 60.186 -10.752 -1.490 1.00 1.41 O ATOM 785 CB ASN A 51 60.611 -11.034 -4.162 1.00 1.54 C ATOM 786 CG ASN A 51 59.137 -11.289 -4.480 1.00 1.88 C ATOM 787 OD1 ASN A 51 58.262 -10.707 -3.872 1.00 2.25 O ATOM 788 ND2 ASN A 51 58.824 -12.143 -5.416 1.00 2.57 N ATOM 0 H ASN A 51 62.854 -9.535 -3.104 1.00 1.22 H new ATOM 0 HA ASN A 51 60.046 -8.936 -3.938 1.00 1.29 H new ATOM 0 HB2 ASN A 51 61.207 -11.100 -5.072 1.00 1.54 H new ATOM 0 HB3 ASN A 51 60.984 -11.798 -3.480 1.00 1.54 H new ATOM 0 HD21 ASN A 51 57.844 -12.321 -5.637 1.00 2.57 H new ATOM 0 HD22 ASN A 51 59.559 -12.632 -5.927 1.00 2.57 H new ATOM 795 N PRO A 52 60.716 -8.592 -1.381 1.00 1.15 N ATOM 796 CA PRO A 52 60.524 -8.509 0.088 1.00 1.20 C ATOM 797 C PRO A 52 59.035 -8.547 0.443 1.00 1.33 C ATOM 798 O PRO A 52 58.183 -8.251 -0.371 1.00 1.45 O ATOM 799 CB PRO A 52 61.134 -7.158 0.452 1.00 1.19 C ATOM 800 CG PRO A 52 61.054 -6.345 -0.800 1.00 1.20 C ATOM 801 CD PRO A 52 61.126 -7.307 -1.959 1.00 1.14 C ATOM 0 HA PRO A 52 60.982 -9.340 0.625 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.585 -6.684 1.266 1.00 1.19 H new ATOM 0 HB3 PRO A 52 62.166 -7.268 0.785 1.00 1.19 H new ATOM 0 HG2 PRO A 52 60.126 -5.775 -0.830 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.872 -5.626 -0.845 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.463 -7.005 -2.770 1.00 1.14 H new ATOM 0 HD3 PRO A 52 62.133 -7.359 -2.373 1.00 1.14 H new ATOM 809 N THR A 53 58.718 -8.906 1.658 1.00 1.39 N ATOM 810 CA THR A 53 57.286 -8.961 2.073 1.00 1.58 C ATOM 811 C THR A 53 56.862 -7.616 2.671 1.00 1.47 C ATOM 812 O THR A 53 57.671 -6.722 2.825 1.00 1.27 O ATOM 813 CB THR A 53 57.222 -10.065 3.131 1.00 1.77 C ATOM 814 OG1 THR A 53 58.534 -10.358 3.592 1.00 1.69 O ATOM 815 CG2 THR A 53 56.602 -11.323 2.521 1.00 1.97 C ATOM 0 H THR A 53 59.389 -9.164 2.382 1.00 1.39 H new ATOM 0 HA THR A 53 56.618 -9.163 1.236 1.00 1.58 H new ATOM 0 HB THR A 53 56.610 -9.729 3.968 1.00 1.77 H new ATOM 0 HG1 THR A 53 58.513 -11.165 4.147 1.00 1.69 H new ATOM 0 HG21 THR A 53 56.557 -12.109 3.275 1.00 1.97 H new ATOM 0 HG22 THR A 53 55.595 -11.099 2.170 1.00 1.97 H new ATOM 0 HG23 THR A 53 57.212 -11.659 1.683 1.00 1.97 H new ATOM 823 N PRO A 54 55.601 -7.518 2.991 1.00 1.64 N ATOM 824 CA PRO A 54 55.058 -6.268 3.580 1.00 1.63 C ATOM 825 C PRO A 54 55.554 -6.096 5.018 1.00 1.55 C ATOM 826 O PRO A 54 56.037 -5.047 5.396 1.00 1.47 O ATOM 827 CB PRO A 54 53.547 -6.479 3.540 1.00 1.92 C ATOM 828 CG PRO A 54 53.364 -7.964 3.527 1.00 2.08 C ATOM 829 CD PRO A 54 54.569 -8.550 2.837 1.00 1.93 C ATOM 0 HA PRO A 54 55.369 -5.370 3.046 1.00 1.63 H new ATOM 0 HB2 PRO A 54 53.063 -6.029 4.407 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.108 -6.019 2.655 1.00 1.92 H new ATOM 0 HG2 PRO A 54 53.275 -8.351 4.542 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.449 -8.235 3.001 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.873 -9.491 3.295 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.366 -8.758 1.787 1.00 1.93 H new ATOM 837 N GLU A 55 55.441 -7.117 5.823 1.00 1.61 N ATOM 838 CA GLU A 55 55.912 -7.006 7.233 1.00 1.58 C ATOM 839 C GLU A 55 57.420 -6.743 7.263 1.00 1.42 C ATOM 840 O GLU A 55 57.908 -5.959 8.052 1.00 1.36 O ATOM 841 CB GLU A 55 55.594 -8.360 7.865 1.00 1.74 C ATOM 842 CG GLU A 55 54.079 -8.572 7.888 1.00 2.16 C ATOM 843 CD GLU A 55 53.746 -9.764 8.786 1.00 2.56 C ATOM 844 OE1 GLU A 55 54.614 -10.175 9.538 1.00 2.83 O ATOM 845 OE2 GLU A 55 52.627 -10.246 8.708 1.00 3.10 O ATOM 0 H GLU A 55 55.044 -8.021 5.566 1.00 1.61 H new ATOM 0 HA GLU A 55 55.433 -6.185 7.766 1.00 1.58 H new ATOM 0 HB2 GLU A 55 56.075 -9.158 7.300 1.00 1.74 H new ATOM 0 HB3 GLU A 55 55.993 -8.402 8.879 1.00 1.74 H new ATOM 0 HG2 GLU A 55 53.581 -7.675 8.256 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.710 -8.750 6.878 1.00 2.16 H new ATOM 852 N GLU A 56 58.158 -7.397 6.409 1.00 1.38 N ATOM 853 CA GLU A 56 59.635 -7.191 6.383 1.00 1.26 C ATOM 854 C GLU A 56 59.969 -5.778 5.895 1.00 1.14 C ATOM 855 O GLU A 56 61.031 -5.254 6.168 1.00 1.07 O ATOM 856 CB GLU A 56 60.158 -8.236 5.395 1.00 1.32 C ATOM 857 CG GLU A 56 60.076 -9.626 6.027 1.00 2.10 C ATOM 858 CD GLU A 56 61.018 -10.579 5.290 1.00 2.79 C ATOM 859 OE1 GLU A 56 61.867 -10.094 4.561 1.00 3.40 O ATOM 860 OE2 GLU A 56 60.876 -11.777 5.468 1.00 3.18 O ATOM 0 H GLU A 56 57.802 -8.066 5.727 1.00 1.38 H new ATOM 0 HA GLU A 56 60.084 -7.297 7.371 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.572 -8.208 4.476 1.00 1.32 H new ATOM 0 HB3 GLU A 56 61.189 -8.010 5.122 1.00 1.32 H new ATOM 0 HG2 GLU A 56 60.347 -9.574 7.082 1.00 2.10 H new ATOM 0 HG3 GLU A 56 59.053 -9.999 5.978 1.00 2.10 H new ATOM 867 N LEU A 57 59.076 -5.160 5.171 1.00 1.17 N ATOM 868 CA LEU A 57 59.352 -3.783 4.665 1.00 1.13 C ATOM 869 C LEU A 57 59.757 -2.859 5.818 1.00 1.06 C ATOM 870 O LEU A 57 60.899 -2.460 5.930 1.00 1.02 O ATOM 871 CB LEU A 57 58.039 -3.319 4.033 1.00 1.24 C ATOM 872 CG LEU A 57 58.319 -2.178 3.055 1.00 1.41 C ATOM 873 CD1 LEU A 57 58.996 -2.734 1.803 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.001 -1.505 2.665 1.00 1.87 C ATOM 0 H LEU A 57 58.170 -5.547 4.908 1.00 1.17 H new ATOM 0 HA LEU A 57 60.174 -3.766 3.949 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.560 -4.149 3.513 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.348 -2.987 4.808 1.00 1.24 H new ATOM 0 HG LEU A 57 58.974 -1.447 3.529 1.00 1.41 H new ATOM 0 HD11 LEU A 57 59.196 -1.920 1.106 1.00 1.93 H new ATOM 0 HD12 LEU A 57 59.935 -3.214 2.080 1.00 1.93 H new ATOM 0 HD13 LEU A 57 58.341 -3.465 1.329 1.00 1.93 H new ATOM 0 HD21 LEU A 57 57.200 -0.691 1.968 1.00 1.87 H new ATOM 0 HD22 LEU A 57 56.345 -2.236 2.192 1.00 1.87 H new ATOM 0 HD23 LEU A 57 56.517 -1.108 3.557 1.00 1.87 H new ATOM 886 N GLN A 58 58.835 -2.515 6.676 1.00 1.09 N ATOM 887 CA GLN A 58 59.179 -1.616 7.815 1.00 1.08 C ATOM 888 C GLN A 58 60.129 -2.328 8.780 1.00 1.04 C ATOM 889 O GLN A 58 61.120 -1.773 9.211 1.00 1.05 O ATOM 890 CB GLN A 58 57.846 -1.309 8.500 1.00 1.15 C ATOM 891 CG GLN A 58 58.089 -0.391 9.700 1.00 1.39 C ATOM 892 CD GLN A 58 58.814 0.875 9.236 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.518 1.410 8.188 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.761 1.378 9.982 1.00 1.88 N ATOM 0 H GLN A 58 57.861 -2.816 6.638 1.00 1.09 H new ATOM 0 HA GLN A 58 59.683 -0.707 7.485 1.00 1.08 H new ATOM 0 HB2 GLN A 58 57.164 -0.832 7.796 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.371 -2.234 8.827 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.140 -0.129 10.169 1.00 1.39 H new ATOM 0 HG3 GLN A 58 58.684 -0.908 10.453 1.00 1.39 H new ATOM 0 HE21 GLN A 58 60.010 0.928 10.863 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.252 2.221 9.684 1.00 1.88 H new ATOM 903 N GLU A 59 59.838 -3.554 9.121 1.00 1.07 N ATOM 904 CA GLU A 59 60.732 -4.297 10.055 1.00 1.09 C ATOM 905 C GLU A 59 62.194 -4.097 9.651 1.00 1.07 C ATOM 906 O GLU A 59 63.020 -3.693 10.446 1.00 1.08 O ATOM 907 CB GLU A 59 60.332 -5.766 9.906 1.00 1.17 C ATOM 908 CG GLU A 59 59.130 -6.063 10.805 1.00 1.28 C ATOM 909 CD GLU A 59 59.576 -6.933 11.983 1.00 1.84 C ATOM 910 OE1 GLU A 59 60.706 -6.779 12.414 1.00 2.18 O ATOM 911 OE2 GLU A 59 58.778 -7.739 12.434 1.00 2.48 O ATOM 0 H GLU A 59 59.022 -4.072 8.794 1.00 1.07 H new ATOM 0 HA GLU A 59 60.633 -3.952 11.084 1.00 1.09 H new ATOM 0 HB2 GLU A 59 60.084 -5.983 8.867 1.00 1.17 H new ATOM 0 HB3 GLU A 59 61.169 -6.411 10.175 1.00 1.17 H new ATOM 0 HG2 GLU A 59 58.697 -5.132 11.170 1.00 1.28 H new ATOM 0 HG3 GLU A 59 58.354 -6.574 10.235 1.00 1.28 H new ATOM 918 N MET A 60 62.519 -4.373 8.418 1.00 1.08 N ATOM 919 CA MET A 60 63.927 -4.196 7.961 1.00 1.09 C ATOM 920 C MET A 60 64.353 -2.734 8.120 1.00 1.10 C ATOM 921 O MET A 60 65.319 -2.427 8.789 1.00 1.47 O ATOM 922 CB MET A 60 63.915 -4.595 6.485 1.00 1.09 C ATOM 923 CG MET A 60 64.066 -6.112 6.363 1.00 1.42 C ATOM 924 SD MET A 60 65.683 -6.503 5.653 1.00 1.89 S ATOM 925 CE MET A 60 65.473 -8.300 5.590 1.00 1.71 C ATOM 0 H MET A 60 61.871 -4.713 7.707 1.00 1.08 H new ATOM 0 HA MET A 60 64.630 -4.796 8.540 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.984 -4.273 6.018 1.00 1.09 H new ATOM 0 HB3 MET A 60 64.726 -4.095 5.956 1.00 1.09 H new ATOM 0 HG2 MET A 60 63.965 -6.578 7.343 1.00 1.42 H new ATOM 0 HG3 MET A 60 63.273 -6.518 5.734 1.00 1.42 H new ATOM 0 HE1 MET A 60 66.372 -8.757 5.175 1.00 1.71 H new ATOM 0 HE2 MET A 60 65.303 -8.682 6.597 1.00 1.71 H new ATOM 0 HE3 MET A 60 64.618 -8.545 4.960 1.00 1.71 H new ATOM 935 N ILE A 61 63.637 -1.829 7.508 1.00 0.91 N ATOM 936 CA ILE A 61 64.000 -0.388 7.624 1.00 0.95 C ATOM 937 C ILE A 61 64.109 0.012 9.098 1.00 0.94 C ATOM 938 O ILE A 61 64.916 0.842 9.466 1.00 1.06 O ATOM 939 CB ILE A 61 62.853 0.361 6.947 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.835 0.019 5.456 1.00 1.35 C ATOM 941 CG2 ILE A 61 63.051 1.866 7.124 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.510 0.472 4.844 1.00 1.56 C ATOM 0 H ILE A 61 62.817 -2.026 6.933 1.00 0.91 H new ATOM 0 HA ILE A 61 64.962 -0.164 7.163 1.00 0.95 H new ATOM 0 HB ILE A 61 61.907 0.066 7.400 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.667 0.508 4.950 1.00 1.35 H new ATOM 0 HG13 ILE A 61 62.964 -1.054 5.317 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.233 2.400 6.641 1.00 1.55 H new ATOM 0 HG22 ILE A 61 63.065 2.109 8.187 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.996 2.164 6.671 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.498 0.228 3.782 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.686 -0.038 5.343 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.400 1.549 4.970 1.00 1.56 H new ATOM 954 N ASP A 62 63.303 -0.570 9.942 1.00 1.09 N ATOM 955 CA ASP A 62 63.361 -0.222 11.391 1.00 1.09 C ATOM 956 C ASP A 62 64.681 -0.699 12.002 1.00 1.11 C ATOM 957 O ASP A 62 64.982 -0.423 13.146 1.00 1.24 O ATOM 958 CB ASP A 62 62.181 -0.959 12.025 1.00 1.22 C ATOM 959 CG ASP A 62 62.038 -0.532 13.487 1.00 1.40 C ATOM 960 OD1 ASP A 62 61.680 0.613 13.717 1.00 1.87 O ATOM 961 OD2 ASP A 62 62.288 -1.354 14.353 1.00 1.91 O ATOM 0 H ASP A 62 62.606 -1.272 9.692 1.00 1.09 H new ATOM 0 HA ASP A 62 63.307 0.854 11.556 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.264 -0.737 11.479 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.336 -2.036 11.963 1.00 1.22 H new ATOM 966 N GLU A 63 65.472 -1.416 11.249 1.00 1.18 N ATOM 967 CA GLU A 63 66.769 -1.908 11.794 1.00 1.31 C ATOM 968 C GLU A 63 67.939 -1.187 11.118 1.00 1.18 C ATOM 969 O GLU A 63 68.997 -1.030 11.695 1.00 1.41 O ATOM 970 CB GLU A 63 66.796 -3.402 11.463 1.00 1.50 C ATOM 971 CG GLU A 63 66.062 -4.180 12.557 1.00 1.93 C ATOM 972 CD GLU A 63 67.050 -4.576 13.656 1.00 1.91 C ATOM 973 OE1 GLU A 63 67.740 -5.566 13.474 1.00 2.24 O ATOM 974 OE2 GLU A 63 67.097 -3.885 14.659 1.00 2.33 O ATOM 0 H GLU A 63 65.276 -1.681 10.284 1.00 1.18 H new ATOM 0 HA GLU A 63 66.862 -1.725 12.864 1.00 1.31 H new ATOM 0 HB2 GLU A 63 66.324 -3.580 10.497 1.00 1.50 H new ATOM 0 HB3 GLU A 63 67.826 -3.749 11.384 1.00 1.50 H new ATOM 0 HG2 GLU A 63 65.261 -3.570 12.976 1.00 1.93 H new ATOM 0 HG3 GLU A 63 65.597 -5.070 12.134 1.00 1.93 H new ATOM 981 N VAL A 64 67.761 -0.747 9.903 1.00 0.93 N ATOM 982 CA VAL A 64 68.871 -0.040 9.200 1.00 0.92 C ATOM 983 C VAL A 64 68.729 1.476 9.373 1.00 0.95 C ATOM 984 O VAL A 64 69.584 2.239 8.969 1.00 1.37 O ATOM 985 CB VAL A 64 68.731 -0.440 7.729 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.599 0.358 7.077 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.044 -0.148 6.999 1.00 1.51 C ATOM 0 H VAL A 64 66.899 -0.845 9.367 1.00 0.93 H new ATOM 0 HA VAL A 64 69.850 -0.308 9.597 1.00 0.92 H new ATOM 0 HB VAL A 64 68.502 -1.504 7.666 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.505 0.068 6.030 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.663 0.152 7.596 1.00 1.66 H new ATOM 0 HG13 VAL A 64 67.822 1.423 7.140 1.00 1.66 H new ATOM 0 HG21 VAL A 64 69.948 -0.432 5.951 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.270 0.916 7.068 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.850 -0.720 7.458 1.00 1.51 H new ATOM 997 N ASP A 65 67.657 1.916 9.972 1.00 0.96 N ATOM 998 CA ASP A 65 67.463 3.381 10.173 1.00 1.02 C ATOM 999 C ASP A 65 68.091 3.818 11.499 1.00 1.06 C ATOM 1000 O ASP A 65 67.670 3.406 12.561 1.00 1.22 O ATOM 1001 CB ASP A 65 65.948 3.579 10.206 1.00 1.24 C ATOM 1002 CG ASP A 65 65.619 5.058 10.003 1.00 1.68 C ATOM 1003 OD1 ASP A 65 66.541 5.856 10.004 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.449 5.369 9.849 1.00 1.96 O ATOM 0 H ASP A 65 66.907 1.325 10.331 1.00 0.96 H new ATOM 0 HA ASP A 65 67.933 3.973 9.388 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.476 2.981 9.427 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.547 3.234 11.159 1.00 1.24 H new ATOM 1009 N GLU A 66 69.098 4.647 11.446 1.00 1.15 N ATOM 1010 CA GLU A 66 69.753 5.106 12.705 1.00 1.37 C ATOM 1011 C GLU A 66 69.442 6.584 12.958 1.00 1.34 C ATOM 1012 O GLU A 66 69.796 7.135 13.982 1.00 1.62 O ATOM 1013 CB GLU A 66 71.250 4.905 12.469 1.00 1.74 C ATOM 1014 CG GLU A 66 71.713 3.627 13.171 1.00 1.95 C ATOM 1015 CD GLU A 66 73.001 3.124 12.517 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.408 3.710 11.528 1.00 3.39 O ATOM 1017 OE2 GLU A 66 73.559 2.161 13.018 1.00 3.12 O ATOM 0 H GLU A 66 69.495 5.026 10.586 1.00 1.15 H new ATOM 0 HA GLU A 66 69.400 4.556 13.577 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.454 4.839 11.400 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.807 5.762 12.848 1.00 1.74 H new ATOM 0 HG2 GLU A 66 71.882 3.822 14.230 1.00 1.95 H new ATOM 0 HG3 GLU A 66 70.938 2.863 13.107 1.00 1.95 H new ATOM 1024 N ASP A 67 68.786 7.231 12.033 1.00 1.42 N ATOM 1025 CA ASP A 67 68.456 8.672 12.223 1.00 1.67 C ATOM 1026 C ASP A 67 67.035 8.824 12.773 1.00 1.70 C ATOM 1027 O ASP A 67 66.563 9.919 13.007 1.00 2.12 O ATOM 1028 CB ASP A 67 68.561 9.290 10.828 1.00 2.50 C ATOM 1029 CG ASP A 67 67.610 8.565 9.875 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.527 8.208 10.310 1.00 3.83 O ATOM 1031 OD2 ASP A 67 67.980 8.378 8.728 1.00 3.45 O ATOM 0 H ASP A 67 68.465 6.824 11.155 1.00 1.42 H new ATOM 0 HA ASP A 67 69.124 9.157 12.935 1.00 1.67 H new ATOM 0 HB2 ASP A 67 68.313 10.351 10.869 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.585 9.216 10.462 1.00 2.50 H new ATOM 1036 N GLY A 68 66.349 7.733 12.982 1.00 1.77 N ATOM 1037 CA GLY A 68 64.961 7.816 13.519 1.00 2.43 C ATOM 1038 C GLY A 68 64.129 8.759 12.648 1.00 2.01 C ATOM 1039 O GLY A 68 63.406 9.602 13.143 1.00 2.65 O ATOM 0 H GLY A 68 66.690 6.788 12.804 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.507 6.825 13.536 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.979 8.176 14.548 1.00 2.43 H new ATOM 1043 N SER A 69 64.222 8.623 11.353 1.00 1.59 N ATOM 1044 CA SER A 69 63.434 9.510 10.452 1.00 1.99 C ATOM 1045 C SER A 69 62.279 8.728 9.820 1.00 1.42 C ATOM 1046 O SER A 69 61.321 9.298 9.338 1.00 1.97 O ATOM 1047 CB SER A 69 64.422 9.964 9.379 1.00 2.89 C ATOM 1048 OG SER A 69 64.839 8.837 8.619 1.00 3.53 O ATOM 0 H SER A 69 64.810 7.936 10.881 1.00 1.59 H new ATOM 0 HA SER A 69 62.994 10.354 10.984 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.956 10.704 8.728 1.00 2.89 H new ATOM 0 HB3 SER A 69 65.284 10.445 9.842 1.00 2.89 H new ATOM 0 HG SER A 69 65.347 8.226 9.192 1.00 3.53 H new ATOM 1054 N GLY A 70 62.367 7.426 9.814 1.00 1.23 N ATOM 1055 CA GLY A 70 61.277 6.609 9.211 1.00 1.51 C ATOM 1056 C GLY A 70 61.408 6.629 7.686 1.00 1.28 C ATOM 1057 O GLY A 70 60.583 6.088 6.976 1.00 1.42 O ATOM 0 H GLY A 70 63.146 6.893 10.200 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.331 5.584 9.578 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.305 7.003 9.508 1.00 1.51 H new ATOM 1061 N THR A 71 62.437 7.250 7.176 1.00 1.12 N ATOM 1062 CA THR A 71 62.617 7.305 5.697 1.00 0.98 C ATOM 1063 C THR A 71 63.949 6.664 5.300 1.00 0.88 C ATOM 1064 O THR A 71 64.876 6.600 6.084 1.00 0.92 O ATOM 1065 CB THR A 71 62.618 8.795 5.355 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.783 9.402 5.897 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.373 9.458 5.947 1.00 1.34 C ATOM 0 H THR A 71 63.160 7.721 7.719 1.00 1.12 H new ATOM 0 HA THR A 71 61.834 6.763 5.166 1.00 0.98 H new ATOM 0 HB THR A 71 62.612 8.920 4.272 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.856 9.178 6.848 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.375 10.520 5.702 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.480 8.992 5.531 1.00 1.34 H new ATOM 0 HG23 THR A 71 61.376 9.335 7.030 1.00 1.34 H new ATOM 1075 N VAL A 72 64.052 6.191 4.089 1.00 0.83 N ATOM 1076 CA VAL A 72 65.326 5.555 3.643 1.00 0.76 C ATOM 1077 C VAL A 72 66.070 6.492 2.687 1.00 0.68 C ATOM 1078 O VAL A 72 65.530 6.936 1.693 1.00 0.72 O ATOM 1079 CB VAL A 72 64.905 4.272 2.918 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.094 3.315 2.852 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.757 3.599 3.678 1.00 1.02 C ATOM 0 H VAL A 72 63.311 6.217 3.389 1.00 0.83 H new ATOM 0 HA VAL A 72 65.997 5.345 4.476 1.00 0.76 H new ATOM 0 HB VAL A 72 64.574 4.521 1.910 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.798 2.401 2.337 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.912 3.788 2.309 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.422 3.072 3.863 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.462 2.688 3.158 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.085 3.351 4.688 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.907 4.279 3.729 1.00 1.02 H new ATOM 1091 N ASP A 73 67.304 6.799 2.981 1.00 0.72 N ATOM 1092 CA ASP A 73 68.077 7.710 2.087 1.00 0.76 C ATOM 1093 C ASP A 73 69.313 6.990 1.539 1.00 0.83 C ATOM 1094 O ASP A 73 69.603 5.870 1.904 1.00 1.49 O ATOM 1095 CB ASP A 73 68.491 8.882 2.978 1.00 0.98 C ATOM 1096 CG ASP A 73 69.019 8.351 4.311 1.00 1.30 C ATOM 1097 OD1 ASP A 73 69.476 7.220 4.336 1.00 1.99 O ATOM 1098 OD2 ASP A 73 68.957 9.084 5.285 1.00 1.89 O ATOM 0 H ASP A 73 67.810 6.460 3.799 1.00 0.72 H new ATOM 0 HA ASP A 73 67.493 8.038 1.227 1.00 0.76 H new ATOM 0 HB2 ASP A 73 69.259 9.476 2.482 1.00 0.98 H new ATOM 0 HB3 ASP A 73 67.639 9.541 3.149 1.00 0.98 H new ATOM 1103 N PHE A 74 70.041 7.626 0.662 1.00 0.67 N ATOM 1104 CA PHE A 74 71.255 6.976 0.090 1.00 0.64 C ATOM 1105 C PHE A 74 72.078 6.315 1.200 1.00 0.73 C ATOM 1106 O PHE A 74 72.722 5.306 0.990 1.00 0.87 O ATOM 1107 CB PHE A 74 72.046 8.112 -0.559 1.00 0.79 C ATOM 1108 CG PHE A 74 72.838 7.573 -1.726 1.00 0.86 C ATOM 1109 CD1 PHE A 74 72.189 6.864 -2.744 1.00 1.68 C ATOM 1110 CD2 PHE A 74 74.220 7.780 -1.789 1.00 1.33 C ATOM 1111 CE1 PHE A 74 72.924 6.363 -3.826 1.00 1.78 C ATOM 1112 CE2 PHE A 74 74.956 7.279 -2.871 1.00 1.45 C ATOM 1113 CZ PHE A 74 74.307 6.570 -3.889 1.00 1.20 C ATOM 0 H PHE A 74 69.848 8.566 0.317 1.00 0.67 H new ATOM 0 HA PHE A 74 71.003 6.194 -0.626 1.00 0.64 H new ATOM 0 HB2 PHE A 74 71.367 8.895 -0.897 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.717 8.565 0.171 1.00 0.79 H new ATOM 0 HD1 PHE A 74 71.122 6.703 -2.695 1.00 1.68 H new ATOM 0 HD2 PHE A 74 74.720 8.326 -1.003 1.00 1.33 H new ATOM 0 HE1 PHE A 74 72.424 5.817 -4.612 1.00 1.78 H new ATOM 0 HE2 PHE A 74 76.023 7.440 -2.920 1.00 1.45 H new ATOM 0 HZ PHE A 74 74.873 6.183 -4.723 1.00 1.20 H new ATOM 1123 N ASP A 75 72.062 6.874 2.379 1.00 0.94 N ATOM 1124 CA ASP A 75 72.846 6.277 3.499 1.00 1.11 C ATOM 1125 C ASP A 75 72.227 4.945 3.930 1.00 0.90 C ATOM 1126 O ASP A 75 72.889 3.926 3.970 1.00 0.94 O ATOM 1127 CB ASP A 75 72.760 7.297 4.635 1.00 1.45 C ATOM 1128 CG ASP A 75 73.910 8.299 4.512 1.00 2.16 C ATOM 1129 OD1 ASP A 75 75.039 7.906 4.755 1.00 2.66 O ATOM 1130 OD2 ASP A 75 73.641 9.440 4.179 1.00 2.78 O ATOM 0 H ASP A 75 71.540 7.718 2.616 1.00 0.94 H new ATOM 0 HA ASP A 75 73.877 6.071 3.213 1.00 1.11 H new ATOM 0 HB2 ASP A 75 71.804 7.819 4.597 1.00 1.45 H new ATOM 0 HB3 ASP A 75 72.808 6.789 5.598 1.00 1.45 H new ATOM 1135 N GLU A 76 70.965 4.944 4.256 1.00 0.81 N ATOM 1136 CA GLU A 76 70.309 3.677 4.690 1.00 0.76 C ATOM 1137 C GLU A 76 69.845 2.871 3.471 1.00 0.62 C ATOM 1138 O GLU A 76 69.975 1.664 3.428 1.00 0.61 O ATOM 1139 CB GLU A 76 69.109 4.122 5.526 1.00 0.93 C ATOM 1140 CG GLU A 76 69.570 5.119 6.591 1.00 1.09 C ATOM 1141 CD GLU A 76 68.363 5.899 7.119 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.571 6.350 6.308 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.251 6.034 8.327 1.00 1.93 O ATOM 0 H GLU A 76 70.359 5.764 4.241 1.00 0.81 H new ATOM 0 HA GLU A 76 70.986 3.034 5.253 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.356 4.581 4.885 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.642 3.258 5.999 1.00 0.93 H new ATOM 0 HG2 GLU A 76 70.062 4.592 7.409 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.303 5.806 6.168 1.00 1.09 H new ATOM 1150 N PHE A 77 69.303 3.531 2.485 1.00 0.59 N ATOM 1151 CA PHE A 77 68.826 2.805 1.271 1.00 0.57 C ATOM 1152 C PHE A 77 69.855 1.759 0.830 1.00 0.59 C ATOM 1153 O PHE A 77 69.510 0.658 0.449 1.00 0.71 O ATOM 1154 CB PHE A 77 68.672 3.886 0.200 1.00 0.62 C ATOM 1155 CG PHE A 77 68.047 3.283 -1.035 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.835 2.588 -0.939 1.00 1.42 C ATOM 1157 CD2 PHE A 77 68.681 3.417 -2.277 1.00 1.51 C ATOM 1158 CE1 PHE A 77 66.257 2.028 -2.085 1.00 1.60 C ATOM 1159 CE2 PHE A 77 68.103 2.858 -3.422 1.00 1.76 C ATOM 1160 CZ PHE A 77 66.891 2.163 -3.326 1.00 1.37 C ATOM 0 H PHE A 77 69.169 4.542 2.466 1.00 0.59 H new ATOM 0 HA PHE A 77 67.894 2.271 1.454 1.00 0.57 H new ATOM 0 HB2 PHE A 77 68.051 4.699 0.575 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.645 4.314 -0.043 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.346 2.484 0.018 1.00 1.42 H new ATOM 0 HD2 PHE A 77 69.616 3.952 -2.351 1.00 1.51 H new ATOM 0 HE1 PHE A 77 65.322 1.492 -2.012 1.00 1.60 H new ATOM 0 HE2 PHE A 77 68.591 2.962 -4.380 1.00 1.76 H new ATOM 0 HZ PHE A 77 66.445 1.731 -4.210 1.00 1.37 H new ATOM 1170 N LEU A 78 71.114 2.098 0.869 1.00 0.57 N ATOM 1171 CA LEU A 78 72.163 1.125 0.442 1.00 0.62 C ATOM 1172 C LEU A 78 72.354 0.035 1.501 1.00 0.61 C ATOM 1173 O LEU A 78 72.472 -1.133 1.186 1.00 0.68 O ATOM 1174 CB LEU A 78 73.435 1.960 0.290 1.00 0.66 C ATOM 1175 CG LEU A 78 73.420 2.665 -1.067 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.677 3.525 -1.214 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.387 1.618 -2.184 1.00 1.34 C ATOM 0 H LEU A 78 71.463 3.005 1.177 1.00 0.57 H new ATOM 0 HA LEU A 78 71.896 0.613 -0.482 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.499 2.694 1.093 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.315 1.321 0.371 1.00 0.66 H new ATOM 0 HG LEU A 78 72.537 3.300 -1.134 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.664 4.026 -2.182 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.703 4.271 -0.419 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.561 2.891 -1.146 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.376 2.119 -3.152 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.270 0.983 -2.114 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.491 1.006 -2.082 1.00 1.34 H new ATOM 1189 N VAL A 79 72.388 0.403 2.752 1.00 0.64 N ATOM 1190 CA VAL A 79 72.573 -0.620 3.822 1.00 0.68 C ATOM 1191 C VAL A 79 71.441 -1.648 3.773 1.00 0.78 C ATOM 1192 O VAL A 79 71.625 -2.805 4.097 1.00 0.92 O ATOM 1193 CB VAL A 79 72.530 0.161 5.136 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.842 -0.782 6.300 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.570 1.282 5.095 1.00 0.91 C ATOM 0 H VAL A 79 72.296 1.364 3.080 1.00 0.64 H new ATOM 0 HA VAL A 79 73.507 -1.169 3.707 1.00 0.68 H new ATOM 0 HB VAL A 79 71.537 0.590 5.273 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.812 -0.226 7.237 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.102 -1.582 6.329 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.835 -1.211 6.165 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.541 1.840 6.031 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.563 0.853 4.959 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.349 1.953 4.265 1.00 0.91 H new ATOM 1205 N MET A 80 70.270 -1.239 3.366 1.00 0.82 N ATOM 1206 CA MET A 80 69.131 -2.198 3.292 1.00 0.93 C ATOM 1207 C MET A 80 69.379 -3.216 2.177 1.00 0.92 C ATOM 1208 O MET A 80 69.128 -4.395 2.329 1.00 0.99 O ATOM 1209 CB MET A 80 67.908 -1.339 2.972 1.00 1.04 C ATOM 1210 CG MET A 80 66.866 -1.503 4.079 1.00 1.05 C ATOM 1211 SD MET A 80 65.453 -2.442 3.445 1.00 1.64 S ATOM 1212 CE MET A 80 64.574 -1.054 2.687 1.00 1.27 C ATOM 0 H MET A 80 70.053 -0.284 3.082 1.00 0.82 H new ATOM 0 HA MET A 80 69.000 -2.760 4.217 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.199 -0.292 2.884 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.484 -1.634 2.012 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.305 -2.019 4.933 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.538 -0.525 4.432 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.515 -1.112 2.940 1.00 1.27 H new ATOM 0 HE2 MET A 80 64.986 -0.116 3.059 1.00 1.27 H new ATOM 0 HE3 MET A 80 64.691 -1.097 1.604 1.00 1.27 H new ATOM 1222 N MET A 81 69.870 -2.765 1.056 1.00 0.86 N ATOM 1223 CA MET A 81 70.139 -3.699 -0.074 1.00 0.88 C ATOM 1224 C MET A 81 71.308 -4.623 0.277 1.00 0.90 C ATOM 1225 O MET A 81 71.225 -5.828 0.142 1.00 1.04 O ATOM 1226 CB MET A 81 70.502 -2.793 -1.253 1.00 0.86 C ATOM 1227 CG MET A 81 69.313 -2.696 -2.211 1.00 0.97 C ATOM 1228 SD MET A 81 69.771 -1.685 -3.640 1.00 1.31 S ATOM 1229 CE MET A 81 68.995 -0.146 -3.087 1.00 0.93 C ATOM 0 H MET A 81 70.097 -1.788 0.873 1.00 0.86 H new ATOM 0 HA MET A 81 69.286 -4.339 -0.300 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.773 -1.801 -0.892 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.372 -3.191 -1.776 1.00 0.86 H new ATOM 0 HG2 MET A 81 69.013 -3.692 -2.538 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.456 -2.256 -1.701 1.00 0.97 H new ATOM 0 HE1 MET A 81 69.095 0.612 -3.864 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.938 -0.323 -2.887 1.00 0.93 H new ATOM 0 HE3 MET A 81 69.484 0.201 -2.177 1.00 0.93 H new ATOM 1239 N VAL A 82 72.396 -4.065 0.730 1.00 0.81 N ATOM 1240 CA VAL A 82 73.575 -4.902 1.095 1.00 0.87 C ATOM 1241 C VAL A 82 73.196 -5.900 2.193 1.00 0.93 C ATOM 1242 O VAL A 82 73.723 -6.994 2.261 1.00 1.06 O ATOM 1243 CB VAL A 82 74.613 -3.906 1.613 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.066 -3.205 2.855 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.899 -4.646 1.980 1.00 1.38 C ATOM 0 H VAL A 82 72.521 -3.062 0.864 1.00 0.81 H new ATOM 0 HA VAL A 82 73.948 -5.485 0.253 1.00 0.87 H new ATOM 0 HB VAL A 82 74.826 -3.171 0.837 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.804 -2.494 3.226 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.149 -2.675 2.599 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.854 -3.945 3.627 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.636 -3.933 2.349 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.687 -5.382 2.755 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.292 -5.151 1.098 1.00 1.38 H new ATOM 1255 N ARG A 83 72.289 -5.531 3.055 1.00 0.92 N ATOM 1256 CA ARG A 83 71.877 -6.453 4.152 1.00 1.06 C ATOM 1257 C ARG A 83 71.151 -7.676 3.581 1.00 1.17 C ATOM 1258 O ARG A 83 71.273 -8.773 4.087 1.00 1.35 O ATOM 1259 CB ARG A 83 70.931 -5.628 5.024 1.00 1.12 C ATOM 1260 CG ARG A 83 71.707 -5.035 6.202 1.00 1.21 C ATOM 1261 CD ARG A 83 70.770 -4.169 7.046 1.00 1.42 C ATOM 1262 NE ARG A 83 70.328 -5.051 8.162 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.596 -4.726 9.397 1.00 1.90 C ATOM 1264 NH1 ARG A 83 71.689 -4.071 9.676 1.00 2.73 N ATOM 1265 NH2 ARG A 83 69.771 -5.056 10.352 1.00 1.93 N ATOM 0 H ARG A 83 71.814 -4.628 3.047 1.00 0.92 H new ATOM 0 HA ARG A 83 72.731 -6.830 4.715 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.479 -4.830 4.434 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.117 -6.254 5.390 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.129 -5.834 6.812 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.542 -4.437 5.837 1.00 1.21 H new ATOM 0 HD2 ARG A 83 71.283 -3.284 7.422 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.920 -3.820 6.459 1.00 1.42 H new ATOM 0 HE ARG A 83 69.815 -5.910 7.961 1.00 1.54 H new ATOM 0 HH11 ARG A 83 72.334 -3.813 8.929 1.00 2.73 H new ATOM 0 HH12 ARG A 83 71.899 -3.817 10.641 1.00 2.73 H new ATOM 0 HH21 ARG A 83 68.916 -5.568 10.133 1.00 1.93 H new ATOM 0 HH22 ARG A 83 69.981 -4.802 11.317 1.00 1.93 H new ATOM 1279 N CYS A 84 70.393 -7.495 2.534 1.00 1.21 N ATOM 1280 CA CYS A 84 69.656 -8.648 1.938 1.00 1.46 C ATOM 1281 C CYS A 84 70.620 -9.561 1.172 1.00 1.52 C ATOM 1282 O CYS A 84 70.571 -10.769 1.293 1.00 1.97 O ATOM 1283 CB CYS A 84 68.640 -8.019 0.984 1.00 1.72 C ATOM 1284 SG CYS A 84 67.732 -9.327 0.124 1.00 2.58 S ATOM 0 H CYS A 84 70.252 -6.600 2.065 1.00 1.21 H new ATOM 0 HA CYS A 84 69.176 -9.265 2.697 1.00 1.46 H new ATOM 0 HB2 CYS A 84 67.948 -7.385 1.539 1.00 1.72 H new ATOM 0 HB3 CYS A 84 69.149 -7.380 0.263 1.00 1.72 H new ATOM 0 HG CYS A 84 67.020 -8.805 -0.830 1.00 2.58 H new ATOM 1290 N MET A 85 71.493 -8.995 0.384 1.00 1.31 N ATOM 1291 CA MET A 85 72.454 -9.834 -0.389 1.00 1.51 C ATOM 1292 C MET A 85 73.514 -10.424 0.546 1.00 1.66 C ATOM 1293 O MET A 85 74.144 -11.416 0.237 1.00 2.46 O ATOM 1294 CB MET A 85 73.099 -8.878 -1.392 1.00 1.47 C ATOM 1295 CG MET A 85 73.997 -7.887 -0.650 1.00 1.57 C ATOM 1296 SD MET A 85 74.880 -6.858 -1.848 1.00 1.89 S ATOM 1297 CE MET A 85 73.507 -5.751 -2.250 1.00 1.57 C ATOM 0 H MET A 85 71.583 -7.989 0.242 1.00 1.31 H new ATOM 0 HA MET A 85 71.963 -10.673 -0.883 1.00 1.51 H new ATOM 0 HB2 MET A 85 73.684 -9.439 -2.121 1.00 1.47 H new ATOM 0 HB3 MET A 85 72.329 -8.342 -1.946 1.00 1.47 H new ATOM 0 HG2 MET A 85 73.397 -7.261 0.011 1.00 1.57 H new ATOM 0 HG3 MET A 85 74.708 -8.424 -0.022 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.453 -5.615 -3.330 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.573 -6.185 -1.892 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.666 -4.785 -1.770 1.00 1.57 H new