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 -84:sc= 0.553 USER MOD Set 1.2: A 69 SER OG : rot -140:sc= 0.877 USER MOD Set 1.3: A 71 THR OG1 : rot 145:sc= 1.07 USER MOD Set 2.1: A 45 MET CE :methyl 163:sc= -0.73 (180deg=-1.17) USER MOD Set 2.2: A 81 MET CE :methyl -111:sc= -0.325 (180deg=-3.57!) 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= -1.61 K(o=-1.6,f=-2.1) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0787 USER MOD Single : A 16 GLN : amide:sc= -0.348 K(o=-0.35,f=-2.7!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0.806 K(o=0.81,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= -1.73! USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0309 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 47 MET CE :methyl 145:sc= -0.67 (180deg=-2.46!) USER MOD Single : A 50 GLN : amide:sc= -0.755 K(o=-0.75,f=-2.1!) USER MOD Single : A 51 ASN : amide:sc= -1.31 X(o=-1.3,f=-1.6!) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.631 USER MOD Single : A 58 GLN : amide:sc= -5.22! C(o=-5.2!,f=-3.2!) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 MET CE :methyl -123:sc= -0.698 (180deg=-2.75!) USER MOD Single : A 84 CYS SG : rot 180:sc= 0 USER MOD Single : A 85 MET CE :methyl -123:sc= -0.0122 (180deg=-1.26) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.971 -3.548 9.082 1.00 1.29 N ATOM 64 CA TYR A 5 78.002 -2.957 8.115 1.00 1.15 C ATOM 65 C TYR A 5 78.641 -1.775 7.381 1.00 1.04 C ATOM 66 O TYR A 5 78.609 -1.695 6.169 1.00 1.02 O ATOM 67 CB TYR A 5 76.827 -2.487 8.971 1.00 1.16 C ATOM 68 CG TYR A 5 76.071 -3.689 9.486 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.123 -4.320 8.673 1.00 1.97 C ATOM 70 CD2 TYR A 5 76.321 -4.174 10.776 1.00 1.89 C ATOM 71 CE1 TYR A 5 74.424 -5.435 9.148 1.00 2.21 C ATOM 72 CE2 TYR A 5 75.621 -5.289 11.252 1.00 2.12 C ATOM 73 CZ TYR A 5 74.673 -5.919 10.438 1.00 1.97 C ATOM 74 OH TYR A 5 73.983 -7.018 10.907 1.00 2.28 O ATOM 0 HA TYR A 5 77.690 -3.671 7.353 1.00 1.15 H new ATOM 0 HB2 TYR A 5 77.188 -1.885 9.805 1.00 1.16 H new ATOM 0 HB3 TYR A 5 76.165 -1.852 8.383 1.00 1.16 H new ATOM 0 HD1 TYR A 5 74.931 -3.946 7.678 1.00 1.97 H new ATOM 0 HD2 TYR A 5 77.054 -3.688 11.403 1.00 1.89 H new ATOM 0 HE1 TYR A 5 73.693 -5.922 8.520 1.00 2.21 H new ATOM 0 HE2 TYR A 5 75.813 -5.663 12.247 1.00 2.12 H new ATOM 0 HH TYR A 5 74.276 -7.224 11.819 1.00 2.28 H new ATOM 84 N LYS A 6 79.222 -0.857 8.103 1.00 1.08 N ATOM 85 CA LYS A 6 79.862 0.316 7.440 1.00 1.15 C ATOM 86 C LYS A 6 80.801 -0.159 6.327 1.00 1.34 C ATOM 87 O LYS A 6 80.918 0.465 5.291 1.00 1.48 O ATOM 88 CB LYS A 6 80.650 1.016 8.547 1.00 1.28 C ATOM 89 CG LYS A 6 79.732 1.985 9.293 1.00 1.93 C ATOM 90 CD LYS A 6 80.558 3.144 9.856 1.00 2.17 C ATOM 91 CE LYS A 6 80.461 3.148 11.383 1.00 3.13 C ATOM 92 NZ LYS A 6 79.891 4.478 11.727 1.00 3.45 N ATOM 0 H LYS A 6 79.282 -0.867 9.121 1.00 1.08 H new ATOM 0 HA LYS A 6 79.132 0.982 6.979 1.00 1.15 H new ATOM 0 HB2 LYS A 6 81.058 0.279 9.239 1.00 1.28 H new ATOM 0 HB3 LYS A 6 81.496 1.555 8.121 1.00 1.28 H new ATOM 0 HG2 LYS A 6 78.964 2.366 8.620 1.00 1.93 H new ATOM 0 HG3 LYS A 6 79.218 1.465 10.101 1.00 1.93 H new ATOM 0 HD2 LYS A 6 81.599 3.046 9.548 1.00 2.17 H new ATOM 0 HD3 LYS A 6 80.195 4.091 9.456 1.00 2.17 H new ATOM 0 HE2 LYS A 6 79.822 2.340 11.740 1.00 3.13 H new ATOM 0 HE3 LYS A 6 81.440 3.007 11.841 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 79.794 4.558 12.759 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 80.524 5.227 11.380 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 78.956 4.581 11.282 1.00 3.45 H new ATOM 106 N ALA A 7 81.468 -1.263 6.533 1.00 1.45 N ATOM 107 CA ALA A 7 82.396 -1.781 5.486 1.00 1.74 C ATOM 108 C ALA A 7 81.603 -2.496 4.389 1.00 1.74 C ATOM 109 O ALA A 7 82.008 -2.541 3.244 1.00 1.92 O ATOM 110 CB ALA A 7 83.308 -2.764 6.219 1.00 1.95 C ATOM 0 H ALA A 7 81.411 -1.828 7.380 1.00 1.45 H new ATOM 0 HA ALA A 7 82.962 -0.986 5.001 1.00 1.74 H new ATOM 0 HB1 ALA A 7 84.023 -3.191 5.516 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.845 -2.241 7.010 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.707 -3.562 6.655 1.00 1.95 H new ATOM 116 N ALA A 8 80.474 -3.056 4.732 1.00 1.60 N ATOM 117 CA ALA A 8 79.653 -3.768 3.712 1.00 1.68 C ATOM 118 C ALA A 8 79.121 -2.776 2.676 1.00 1.49 C ATOM 119 O ALA A 8 79.194 -3.007 1.485 1.00 1.62 O ATOM 120 CB ALA A 8 78.498 -4.389 4.498 1.00 1.71 C ATOM 0 H ALA A 8 80.085 -3.051 5.675 1.00 1.60 H new ATOM 0 HA ALA A 8 80.228 -4.518 3.169 1.00 1.68 H new ATOM 0 HB1 ALA A 8 77.845 -4.933 3.816 1.00 1.71 H new ATOM 0 HB2 ALA A 8 78.895 -5.076 5.246 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.930 -3.601 4.993 1.00 1.71 H new ATOM 126 N VAL A 9 78.586 -1.672 3.119 1.00 1.25 N ATOM 127 CA VAL A 9 78.050 -0.666 2.159 1.00 1.20 C ATOM 128 C VAL A 9 79.198 0.015 1.410 1.00 1.40 C ATOM 129 O VAL A 9 79.054 0.429 0.277 1.00 1.41 O ATOM 130 CB VAL A 9 77.301 0.348 3.024 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.747 1.464 2.138 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.147 -0.351 3.747 1.00 1.52 C ATOM 0 H VAL A 9 78.497 -1.423 4.104 1.00 1.25 H new ATOM 0 HA VAL A 9 77.403 -1.118 1.407 1.00 1.20 H new ATOM 0 HB VAL A 9 77.985 0.774 3.759 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.213 2.187 2.755 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.569 1.962 1.624 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.064 1.039 1.403 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.613 0.372 4.364 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.463 -0.777 3.013 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.542 -1.146 4.380 1.00 1.52 H new ATOM 142 N GLU A 10 80.337 0.134 2.034 1.00 1.64 N ATOM 143 CA GLU A 10 81.492 0.790 1.359 1.00 1.94 C ATOM 144 C GLU A 10 82.127 -0.167 0.345 1.00 1.97 C ATOM 145 O GLU A 10 82.812 0.250 -0.569 1.00 2.19 O ATOM 146 CB GLU A 10 82.476 1.112 2.483 1.00 2.23 C ATOM 147 CG GLU A 10 82.864 2.591 2.411 1.00 2.75 C ATOM 148 CD GLU A 10 84.360 2.713 2.117 1.00 3.11 C ATOM 149 OE1 GLU A 10 85.131 2.722 3.064 1.00 3.35 O ATOM 150 OE2 GLU A 10 84.711 2.795 0.951 1.00 3.61 O ATOM 0 H GLU A 10 80.518 -0.195 2.982 1.00 1.64 H new ATOM 0 HA GLU A 10 81.196 1.683 0.808 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.026 0.890 3.450 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.364 0.487 2.394 1.00 2.23 H new ATOM 0 HG2 GLU A 10 82.288 3.091 1.633 1.00 2.75 H new ATOM 0 HG3 GLU A 10 82.626 3.086 3.352 1.00 2.75 H new ATOM 157 N GLN A 11 81.904 -1.444 0.495 1.00 1.87 N ATOM 158 CA GLN A 11 82.493 -2.420 -0.465 1.00 2.00 C ATOM 159 C GLN A 11 81.867 -2.231 -1.847 1.00 1.46 C ATOM 160 O GLN A 11 82.479 -2.499 -2.861 1.00 1.69 O ATOM 161 CB GLN A 11 82.136 -3.794 0.099 1.00 2.54 C ATOM 162 CG GLN A 11 83.416 -4.529 0.498 1.00 3.27 C ATOM 163 CD GLN A 11 83.696 -4.294 1.983 1.00 3.83 C ATOM 164 OE1 GLN A 11 84.306 -3.309 2.349 1.00 4.41 O ATOM 165 NE2 GLN A 11 83.273 -5.164 2.859 1.00 3.95 N ATOM 0 H GLN A 11 81.340 -1.853 1.240 1.00 1.87 H new ATOM 0 HA GLN A 11 83.570 -2.295 -0.578 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.482 -3.685 0.964 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.588 -4.373 -0.644 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.312 -5.596 0.301 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.254 -4.174 -0.102 1.00 3.27 H new ATOM 0 HE21 GLN A 11 82.761 -5.991 2.551 1.00 3.95 H new ATOM 0 HE22 GLN A 11 83.454 -5.017 3.852 1.00 3.95 H new ATOM 174 N LEU A 12 80.648 -1.771 -1.889 1.00 1.14 N ATOM 175 CA LEU A 12 79.972 -1.560 -3.199 1.00 1.23 C ATOM 176 C LEU A 12 80.889 -0.776 -4.141 1.00 1.75 C ATOM 177 O LEU A 12 81.797 -0.094 -3.712 1.00 2.52 O ATOM 178 CB LEU A 12 78.715 -0.751 -2.871 1.00 1.10 C ATOM 179 CG LEU A 12 77.873 -1.503 -1.835 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.487 -0.866 -1.742 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.733 -2.968 -2.256 1.00 1.62 C ATOM 0 H LEU A 12 80.089 -1.531 -1.070 1.00 1.14 H new ATOM 0 HA LEU A 12 79.730 -2.498 -3.698 1.00 1.23 H new ATOM 0 HB2 LEU A 12 78.992 0.230 -2.485 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.131 -0.584 -3.776 1.00 1.10 H new ATOM 0 HG LEU A 12 78.363 -1.449 -0.863 1.00 1.16 H new ATOM 0 HD11 LEU A 12 75.889 -1.402 -1.005 1.00 1.74 H new ATOM 0 HD12 LEU A 12 76.585 0.177 -1.441 1.00 1.74 H new ATOM 0 HD13 LEU A 12 75.997 -0.918 -2.714 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.134 -3.503 -1.519 1.00 1.62 H new ATOM 0 HD22 LEU A 12 77.244 -3.022 -3.229 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.721 -3.424 -2.321 1.00 1.62 H new ATOM 193 N THR A 13 80.660 -0.867 -5.422 1.00 1.74 N ATOM 194 CA THR A 13 81.522 -0.127 -6.386 1.00 2.37 C ATOM 195 C THR A 13 80.764 1.076 -6.957 1.00 2.28 C ATOM 196 O THR A 13 79.554 1.068 -7.056 1.00 1.84 O ATOM 197 CB THR A 13 81.842 -1.137 -7.489 1.00 2.87 C ATOM 198 OG1 THR A 13 80.781 -2.077 -7.591 1.00 2.80 O ATOM 199 CG2 THR A 13 83.143 -1.867 -7.151 1.00 3.47 C ATOM 0 H THR A 13 79.914 -1.421 -5.843 1.00 1.74 H new ATOM 0 HA THR A 13 82.426 0.262 -5.918 1.00 2.37 H new ATOM 0 HB THR A 13 81.957 -0.615 -8.439 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.984 -2.724 -8.299 1.00 2.80 H new ATOM 0 HG21 THR A 13 83.371 -2.587 -7.937 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.956 -1.145 -7.073 1.00 3.47 H new ATOM 0 HG23 THR A 13 83.031 -2.390 -6.201 1.00 3.47 H new ATOM 207 N GLU A 14 81.469 2.109 -7.332 1.00 2.79 N ATOM 208 CA GLU A 14 80.789 3.312 -7.893 1.00 2.85 C ATOM 209 C GLU A 14 79.842 2.909 -9.026 1.00 2.54 C ATOM 210 O GLU A 14 78.781 3.477 -9.193 1.00 2.21 O ATOM 211 CB GLU A 14 81.920 4.192 -8.426 1.00 3.57 C ATOM 212 CG GLU A 14 82.794 3.380 -9.383 1.00 3.91 C ATOM 213 CD GLU A 14 84.249 3.838 -9.258 1.00 4.24 C ATOM 214 OE1 GLU A 14 84.494 4.768 -8.508 1.00 4.48 O ATOM 215 OE2 GLU A 14 85.093 3.251 -9.915 1.00 4.66 O ATOM 0 H GLU A 14 82.485 2.172 -7.274 1.00 2.79 H new ATOM 0 HA GLU A 14 80.185 3.829 -7.147 1.00 2.85 H new ATOM 0 HB2 GLU A 14 81.507 5.059 -8.941 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.522 4.569 -7.599 1.00 3.57 H new ATOM 0 HG2 GLU A 14 82.715 2.318 -9.152 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.447 3.510 -10.408 1.00 3.91 H new ATOM 222 N GLU A 15 80.215 1.932 -9.806 1.00 2.73 N ATOM 223 CA GLU A 15 79.334 1.496 -10.928 1.00 2.59 C ATOM 224 C GLU A 15 78.014 0.948 -10.379 1.00 2.19 C ATOM 225 O GLU A 15 76.976 1.062 -11.000 1.00 2.08 O ATOM 226 CB GLU A 15 80.117 0.393 -11.639 1.00 3.01 C ATOM 227 CG GLU A 15 80.339 -0.776 -10.679 1.00 3.67 C ATOM 228 CD GLU A 15 81.613 -1.527 -11.074 1.00 4.32 C ATOM 229 OE1 GLU A 15 82.574 -0.870 -11.436 1.00 4.51 O ATOM 230 OE2 GLU A 15 81.605 -2.745 -11.006 1.00 4.98 O ATOM 0 H GLU A 15 81.091 1.417 -9.716 1.00 2.73 H new ATOM 0 HA GLU A 15 79.083 2.316 -11.600 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.571 0.055 -12.520 1.00 3.01 H new ATOM 0 HB3 GLU A 15 81.075 0.779 -11.986 1.00 3.01 H new ATOM 0 HG2 GLU A 15 80.423 -0.409 -9.656 1.00 3.67 H new ATOM 0 HG3 GLU A 15 79.483 -1.451 -10.707 1.00 3.67 H new ATOM 237 N GLN A 16 78.047 0.352 -9.218 1.00 2.04 N ATOM 238 CA GLN A 16 76.796 -0.206 -8.627 1.00 1.73 C ATOM 239 C GLN A 16 75.947 0.916 -8.022 1.00 1.35 C ATOM 240 O GLN A 16 74.757 0.999 -8.252 1.00 1.17 O ATOM 241 CB GLN A 16 77.276 -1.165 -7.537 1.00 1.74 C ATOM 242 CG GLN A 16 76.112 -1.510 -6.606 1.00 2.16 C ATOM 243 CD GLN A 16 76.294 -2.931 -6.070 1.00 2.30 C ATOM 244 OE1 GLN A 16 77.281 -3.580 -6.359 1.00 3.06 O ATOM 245 NE2 GLN A 16 75.380 -3.447 -5.296 1.00 2.19 N ATOM 0 H GLN A 16 78.887 0.227 -8.652 1.00 2.04 H new ATOM 0 HA GLN A 16 76.173 -0.706 -9.369 1.00 1.73 H new ATOM 0 HB2 GLN A 16 77.675 -2.073 -7.988 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.086 -0.709 -6.968 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.070 -0.800 -5.780 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.167 -1.430 -7.143 1.00 2.16 H new ATOM 0 HE21 GLN A 16 74.552 -2.904 -5.053 1.00 2.19 H new ATOM 0 HE22 GLN A 16 75.494 -4.394 -4.934 1.00 2.19 H new ATOM 254 N LYS A 17 76.549 1.779 -7.250 1.00 1.41 N ATOM 255 CA LYS A 17 75.774 2.893 -6.632 1.00 1.21 C ATOM 256 C LYS A 17 75.332 3.892 -7.706 1.00 1.08 C ATOM 257 O LYS A 17 74.450 4.700 -7.490 1.00 0.97 O ATOM 258 CB LYS A 17 76.745 3.555 -5.655 1.00 1.52 C ATOM 259 CG LYS A 17 76.573 2.940 -4.265 1.00 2.28 C ATOM 260 CD LYS A 17 77.948 2.709 -3.634 1.00 2.64 C ATOM 261 CE LYS A 17 78.417 3.993 -2.945 1.00 2.74 C ATOM 262 NZ LYS A 17 79.733 4.306 -3.569 1.00 2.91 N ATOM 0 H LYS A 17 77.543 1.761 -7.020 1.00 1.41 H new ATOM 0 HA LYS A 17 74.870 2.540 -6.135 1.00 1.21 H new ATOM 0 HB2 LYS A 17 77.771 3.421 -5.999 1.00 1.52 H new ATOM 0 HB3 LYS A 17 76.560 4.628 -5.614 1.00 1.52 H new ATOM 0 HG2 LYS A 17 75.978 3.601 -3.634 1.00 2.28 H new ATOM 0 HG3 LYS A 17 76.032 1.997 -4.338 1.00 2.28 H new ATOM 0 HD2 LYS A 17 77.896 1.894 -2.912 1.00 2.64 H new ATOM 0 HD3 LYS A 17 78.665 2.411 -4.399 1.00 2.64 H new ATOM 0 HE2 LYS A 17 77.705 4.805 -3.096 1.00 2.74 H new ATOM 0 HE3 LYS A 17 78.514 3.851 -1.869 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 80.119 5.175 -3.148 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 80.392 3.519 -3.403 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 79.608 4.443 -4.592 1.00 2.91 H new ATOM 276 N ASN A 18 75.939 3.844 -8.860 1.00 1.19 N ATOM 277 CA ASN A 18 75.557 4.792 -9.945 1.00 1.13 C ATOM 278 C ASN A 18 74.228 4.370 -10.579 1.00 0.92 C ATOM 279 O ASN A 18 73.467 5.191 -11.052 1.00 0.77 O ATOM 280 CB ASN A 18 76.691 4.699 -10.966 1.00 1.38 C ATOM 281 CG ASN A 18 77.580 5.939 -10.859 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.144 7.038 -11.138 1.00 1.98 O ATOM 283 ND2 ASN A 18 78.817 5.809 -10.464 1.00 2.51 N ATOM 0 H ASN A 18 76.683 3.189 -9.099 1.00 1.19 H new ATOM 0 HA ASN A 18 75.421 5.808 -9.575 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.281 3.800 -10.789 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.282 4.618 -11.973 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.418 6.630 -10.390 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.183 4.886 -10.230 1.00 2.51 H new ATOM 290 N GLU A 19 73.944 3.097 -10.595 1.00 1.02 N ATOM 291 CA GLU A 19 72.665 2.625 -11.201 1.00 0.98 C ATOM 292 C GLU A 19 71.501 2.865 -10.235 1.00 0.83 C ATOM 293 O GLU A 19 70.439 3.306 -10.627 1.00 0.82 O ATOM 294 CB GLU A 19 72.868 1.128 -11.435 1.00 1.25 C ATOM 295 CG GLU A 19 73.688 0.918 -12.710 1.00 1.54 C ATOM 296 CD GLU A 19 72.759 0.931 -13.924 1.00 2.01 C ATOM 297 OE1 GLU A 19 72.289 2.002 -14.274 1.00 2.48 O ATOM 298 OE2 GLU A 19 72.532 -0.128 -14.485 1.00 2.60 O ATOM 0 H GLU A 19 74.541 2.363 -10.215 1.00 1.02 H new ATOM 0 HA GLU A 19 72.425 3.153 -12.124 1.00 0.98 H new ATOM 0 HB2 GLU A 19 73.380 0.682 -10.583 1.00 1.25 H new ATOM 0 HB3 GLU A 19 71.903 0.629 -11.524 1.00 1.25 H new ATOM 0 HG2 GLU A 19 74.439 1.703 -12.805 1.00 1.54 H new ATOM 0 HG3 GLU A 19 74.223 -0.030 -12.659 1.00 1.54 H new ATOM 305 N PHE A 20 71.693 2.578 -8.977 1.00 0.83 N ATOM 306 CA PHE A 20 70.598 2.789 -7.987 1.00 0.78 C ATOM 307 C PHE A 20 70.269 4.280 -7.870 1.00 0.69 C ATOM 308 O PHE A 20 69.145 4.659 -7.609 1.00 0.74 O ATOM 309 CB PHE A 20 71.150 2.254 -6.663 1.00 0.94 C ATOM 310 CG PHE A 20 71.466 0.777 -6.791 1.00 1.20 C ATOM 311 CD1 PHE A 20 70.978 0.039 -7.879 1.00 2.07 C ATOM 312 CD2 PHE A 20 72.249 0.147 -5.816 1.00 1.96 C ATOM 313 CE1 PHE A 20 71.273 -1.325 -7.989 1.00 2.93 C ATOM 314 CE2 PHE A 20 72.543 -1.217 -5.927 1.00 2.88 C ATOM 315 CZ PHE A 20 72.056 -1.953 -7.014 1.00 3.19 C ATOM 0 H PHE A 20 72.561 2.206 -8.591 1.00 0.83 H new ATOM 0 HA PHE A 20 69.677 2.284 -8.277 1.00 0.78 H new ATOM 0 HB2 PHE A 20 72.049 2.804 -6.386 1.00 0.94 H new ATOM 0 HB3 PHE A 20 70.423 2.411 -5.867 1.00 0.94 H new ATOM 0 HD1 PHE A 20 70.374 0.523 -8.632 1.00 2.07 H new ATOM 0 HD2 PHE A 20 72.626 0.714 -4.978 1.00 1.96 H new ATOM 0 HE1 PHE A 20 70.896 -1.893 -8.827 1.00 2.93 H new ATOM 0 HE2 PHE A 20 73.146 -1.702 -5.174 1.00 2.88 H new ATOM 0 HZ PHE A 20 72.285 -3.005 -7.100 1.00 3.19 H new ATOM 325 N LYS A 21 71.242 5.129 -8.061 1.00 0.73 N ATOM 326 CA LYS A 21 70.981 6.593 -7.962 1.00 0.83 C ATOM 327 C LYS A 21 69.829 6.985 -8.891 1.00 0.81 C ATOM 328 O LYS A 21 68.948 7.735 -8.521 1.00 0.97 O ATOM 329 CB LYS A 21 72.280 7.263 -8.407 1.00 1.00 C ATOM 330 CG LYS A 21 72.017 8.742 -8.703 1.00 1.37 C ATOM 331 CD LYS A 21 73.038 9.600 -7.955 1.00 1.81 C ATOM 332 CE LYS A 21 74.442 9.309 -8.493 1.00 2.52 C ATOM 333 NZ LYS A 21 74.974 10.635 -8.916 1.00 3.32 N ATOM 0 H LYS A 21 72.204 4.873 -8.281 1.00 0.73 H new ATOM 0 HA LYS A 21 70.696 6.894 -6.954 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.037 7.166 -7.629 1.00 1.00 H new ATOM 0 HB3 LYS A 21 72.671 6.767 -9.295 1.00 1.00 H new ATOM 0 HG2 LYS A 21 72.086 8.927 -9.775 1.00 1.37 H new ATOM 0 HG3 LYS A 21 71.006 9.011 -8.397 1.00 1.37 H new ATOM 0 HD2 LYS A 21 72.801 10.657 -8.079 1.00 1.81 H new ATOM 0 HD3 LYS A 21 72.995 9.387 -6.887 1.00 1.81 H new ATOM 0 HE2 LYS A 21 75.072 8.857 -7.727 1.00 2.52 H new ATOM 0 HE3 LYS A 21 74.407 8.612 -9.330 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 75.935 10.518 -9.297 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 74.357 11.038 -9.650 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 75.002 11.275 -8.097 1.00 3.32 H new ATOM 347 N ALA A 22 69.828 6.479 -10.093 1.00 0.78 N ATOM 348 CA ALA A 22 68.730 6.821 -11.042 1.00 0.87 C ATOM 349 C ALA A 22 67.408 6.234 -10.545 1.00 0.81 C ATOM 350 O ALA A 22 66.379 6.879 -10.581 1.00 0.83 O ATOM 351 CB ALA A 22 69.137 6.183 -12.370 1.00 0.97 C ATOM 0 H ALA A 22 70.538 5.845 -10.459 1.00 0.78 H new ATOM 0 HA ALA A 22 68.586 7.897 -11.139 1.00 0.87 H new ATOM 0 HB1 ALA A 22 68.376 6.391 -13.122 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.091 6.597 -12.695 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.234 5.105 -12.241 1.00 0.97 H new ATOM 357 N ALA A 23 67.427 5.016 -10.075 1.00 0.80 N ATOM 358 CA ALA A 23 66.170 4.395 -9.571 1.00 0.81 C ATOM 359 C ALA A 23 65.747 5.068 -8.264 1.00 0.74 C ATOM 360 O ALA A 23 64.576 5.256 -8.000 1.00 0.77 O ATOM 361 CB ALA A 23 66.517 2.924 -9.333 1.00 0.89 C ATOM 0 H ALA A 23 68.257 4.426 -10.019 1.00 0.80 H new ATOM 0 HA ALA A 23 65.342 4.504 -10.271 1.00 0.81 H new ATOM 0 HB1 ALA A 23 65.638 2.399 -8.960 1.00 0.89 H new ATOM 0 HB2 ALA A 23 66.840 2.470 -10.270 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.320 2.854 -8.600 1.00 0.89 H new ATOM 367 N PHE A 24 66.695 5.434 -7.444 1.00 0.71 N ATOM 368 CA PHE A 24 66.353 6.097 -6.156 1.00 0.72 C ATOM 369 C PHE A 24 65.402 7.270 -6.401 1.00 0.71 C ATOM 370 O PHE A 24 64.434 7.455 -5.692 1.00 0.73 O ATOM 371 CB PHE A 24 67.687 6.596 -5.599 1.00 0.82 C ATOM 372 CG PHE A 24 67.430 7.475 -4.399 1.00 1.04 C ATOM 373 CD1 PHE A 24 66.946 8.777 -4.576 1.00 1.51 C ATOM 374 CD2 PHE A 24 67.675 6.988 -3.109 1.00 1.81 C ATOM 375 CE1 PHE A 24 66.708 9.592 -3.462 1.00 1.88 C ATOM 376 CE2 PHE A 24 67.436 7.803 -1.996 1.00 2.09 C ATOM 377 CZ PHE A 24 66.953 9.105 -2.172 1.00 1.85 C ATOM 0 H PHE A 24 67.692 5.302 -7.612 1.00 0.71 H new ATOM 0 HA PHE A 24 65.851 5.420 -5.465 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.315 5.751 -5.317 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.227 7.154 -6.364 1.00 0.82 H new ATOM 0 HD1 PHE A 24 66.756 9.152 -5.571 1.00 1.51 H new ATOM 0 HD2 PHE A 24 68.048 5.984 -2.973 1.00 1.81 H new ATOM 0 HE1 PHE A 24 66.335 10.597 -3.598 1.00 1.88 H new ATOM 0 HE2 PHE A 24 67.624 7.427 -1.001 1.00 2.09 H new ATOM 0 HZ PHE A 24 66.769 9.734 -1.313 1.00 1.85 H new ATOM 387 N ASP A 25 65.672 8.066 -7.400 1.00 0.81 N ATOM 388 CA ASP A 25 64.781 9.226 -7.688 1.00 0.97 C ATOM 389 C ASP A 25 63.414 8.733 -8.169 1.00 1.04 C ATOM 390 O ASP A 25 62.437 9.455 -8.145 1.00 1.23 O ATOM 391 CB ASP A 25 65.489 10.006 -8.797 1.00 1.18 C ATOM 392 CG ASP A 25 65.889 11.388 -8.277 1.00 1.57 C ATOM 393 OD1 ASP A 25 65.018 12.235 -8.173 1.00 1.98 O ATOM 394 OD2 ASP A 25 67.060 11.575 -7.989 1.00 2.18 O ATOM 0 H ASP A 25 66.469 7.964 -8.028 1.00 0.81 H new ATOM 0 HA ASP A 25 64.606 9.842 -6.806 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.373 9.462 -9.131 1.00 1.18 H new ATOM 0 HB3 ASP A 25 64.832 10.107 -9.661 1.00 1.18 H new ATOM 399 N ILE A 26 63.337 7.505 -8.607 1.00 0.99 N ATOM 400 CA ILE A 26 62.036 6.966 -9.091 1.00 1.18 C ATOM 401 C ILE A 26 61.082 6.730 -7.918 1.00 1.09 C ATOM 402 O ILE A 26 59.881 6.859 -8.048 1.00 1.23 O ATOM 403 CB ILE A 26 62.390 5.646 -9.771 1.00 1.38 C ATOM 404 CG1 ILE A 26 63.468 5.893 -10.830 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.143 5.068 -10.439 1.00 1.60 C ATOM 406 CD1 ILE A 26 62.964 6.927 -11.839 1.00 1.61 C ATOM 0 H ILE A 26 64.120 6.853 -8.650 1.00 0.99 H new ATOM 0 HA ILE A 26 61.531 7.655 -9.768 1.00 1.18 H new ATOM 0 HB ILE A 26 62.764 4.942 -9.028 1.00 1.38 H new ATOM 0 HG12 ILE A 26 64.384 6.247 -10.357 1.00 1.55 H new ATOM 0 HG13 ILE A 26 63.713 4.961 -11.340 1.00 1.55 H new ATOM 0 HG21 ILE A 26 61.394 4.125 -10.925 1.00 1.60 H new ATOM 0 HG22 ILE A 26 60.374 4.894 -9.686 1.00 1.60 H new ATOM 0 HG23 ILE A 26 60.770 5.772 -11.183 1.00 1.60 H new ATOM 0 HD11 ILE A 26 63.731 7.103 -12.593 1.00 1.61 H new ATOM 0 HD12 ILE A 26 62.060 6.555 -12.321 1.00 1.61 H new ATOM 0 HD13 ILE A 26 62.741 7.861 -11.323 1.00 1.61 H new ATOM 418 N PHE A 27 61.603 6.386 -6.771 1.00 0.94 N ATOM 419 CA PHE A 27 60.719 6.146 -5.596 1.00 0.95 C ATOM 420 C PHE A 27 60.261 7.481 -5.005 1.00 0.79 C ATOM 421 O PHE A 27 59.157 7.609 -4.514 1.00 0.87 O ATOM 422 CB PHE A 27 61.589 5.383 -4.595 1.00 1.05 C ATOM 423 CG PHE A 27 62.358 4.298 -5.315 1.00 1.28 C ATOM 424 CD1 PHE A 27 61.672 3.296 -6.014 1.00 1.67 C ATOM 425 CD2 PHE A 27 63.758 4.295 -5.285 1.00 1.97 C ATOM 426 CE1 PHE A 27 62.385 2.293 -6.682 1.00 1.91 C ATOM 427 CE2 PHE A 27 64.471 3.291 -5.953 1.00 2.24 C ATOM 428 CZ PHE A 27 63.784 2.290 -6.650 1.00 1.91 C ATOM 0 H PHE A 27 62.600 6.261 -6.598 1.00 0.94 H new ATOM 0 HA PHE A 27 59.820 5.588 -5.858 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.280 6.067 -4.103 1.00 1.05 H new ATOM 0 HB3 PHE A 27 60.965 4.945 -3.816 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.592 3.297 -6.038 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.288 5.067 -4.747 1.00 1.97 H new ATOM 0 HE1 PHE A 27 61.855 1.522 -7.222 1.00 1.91 H new ATOM 0 HE2 PHE A 27 65.551 3.289 -5.930 1.00 2.24 H new ATOM 0 HZ PHE A 27 64.334 1.515 -7.163 1.00 1.91 H new ATOM 438 N VAL A 28 61.102 8.479 -5.051 1.00 0.76 N ATOM 439 CA VAL A 28 60.720 9.805 -4.495 1.00 0.78 C ATOM 440 C VAL A 28 60.168 10.708 -5.603 1.00 0.97 C ATOM 441 O VAL A 28 60.060 11.907 -5.441 1.00 1.39 O ATOM 442 CB VAL A 28 62.018 10.381 -3.935 1.00 0.77 C ATOM 443 CG1 VAL A 28 62.475 9.546 -2.739 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.100 10.355 -5.018 1.00 1.34 C ATOM 0 H VAL A 28 62.039 8.431 -5.451 1.00 0.76 H new ATOM 0 HA VAL A 28 59.943 9.727 -3.735 1.00 0.78 H new ATOM 0 HB VAL A 28 61.848 11.409 -3.616 1.00 0.77 H new ATOM 0 HG11 VAL A 28 63.402 9.958 -2.340 1.00 1.33 H new ATOM 0 HG12 VAL A 28 61.707 9.566 -1.966 1.00 1.33 H new ATOM 0 HG13 VAL A 28 62.643 8.517 -3.057 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.026 10.767 -4.617 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.269 9.327 -5.339 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.776 10.953 -5.870 1.00 1.34 H new ATOM 454 N LEU A 29 59.822 10.143 -6.727 1.00 1.11 N ATOM 455 CA LEU A 29 59.279 10.973 -7.842 1.00 1.39 C ATOM 456 C LEU A 29 58.105 11.825 -7.350 1.00 1.56 C ATOM 457 O LEU A 29 56.965 11.405 -7.382 1.00 1.98 O ATOM 458 CB LEU A 29 58.807 9.964 -8.891 1.00 1.45 C ATOM 459 CG LEU A 29 59.129 10.491 -10.291 1.00 1.71 C ATOM 460 CD1 LEU A 29 60.277 9.677 -10.890 1.00 2.28 C ATOM 461 CD2 LEU A 29 57.891 10.358 -11.181 1.00 2.41 C ATOM 0 H LEU A 29 59.891 9.144 -6.922 1.00 1.11 H new ATOM 0 HA LEU A 29 60.022 11.662 -8.242 1.00 1.39 H new ATOM 0 HB2 LEU A 29 59.296 9.003 -8.732 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.735 9.796 -8.792 1.00 1.45 H new ATOM 0 HG LEU A 29 59.421 11.539 -10.228 1.00 1.71 H new ATOM 0 HD11 LEU A 29 60.507 10.052 -11.887 1.00 2.28 H new ATOM 0 HD12 LEU A 29 61.158 9.769 -10.255 1.00 2.28 H new ATOM 0 HD13 LEU A 29 59.985 8.629 -10.955 1.00 2.28 H new ATOM 0 HD21 LEU A 29 58.118 10.733 -12.179 1.00 2.41 H new ATOM 0 HD22 LEU A 29 57.600 9.310 -11.245 1.00 2.41 H new ATOM 0 HD23 LEU A 29 57.072 10.937 -10.754 1.00 2.41 H new ATOM 473 N GLY A 30 58.374 13.021 -6.898 1.00 1.92 N ATOM 474 CA GLY A 30 57.272 13.900 -6.411 1.00 2.16 C ATOM 475 C GLY A 30 57.298 13.967 -4.881 1.00 1.95 C ATOM 476 O GLY A 30 56.316 14.304 -4.250 1.00 2.01 O ATOM 0 H GLY A 30 59.308 13.427 -6.845 1.00 1.92 H new ATOM 0 HA2 GLY A 30 57.381 14.900 -6.830 1.00 2.16 H new ATOM 0 HA3 GLY A 30 56.311 13.515 -6.751 1.00 2.16 H new ATOM 480 N ALA A 31 58.412 13.653 -4.278 1.00 1.94 N ATOM 481 CA ALA A 31 58.492 13.702 -2.789 1.00 1.87 C ATOM 482 C ALA A 31 58.670 15.149 -2.318 1.00 2.03 C ATOM 483 O ALA A 31 58.784 16.061 -3.112 1.00 2.28 O ATOM 484 CB ALA A 31 59.722 12.869 -2.429 1.00 1.50 C ATOM 0 H ALA A 31 59.269 13.365 -4.750 1.00 1.94 H new ATOM 0 HA ALA A 31 57.588 13.320 -2.315 1.00 1.87 H new ATOM 0 HB1 ALA A 31 59.849 12.857 -1.346 1.00 1.50 H new ATOM 0 HB2 ALA A 31 59.589 11.849 -2.790 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.606 13.306 -2.893 1.00 1.50 H new ATOM 490 N GLU A 32 58.696 15.365 -1.030 1.00 2.22 N ATOM 491 CA GLU A 32 58.869 16.753 -0.511 1.00 2.52 C ATOM 492 C GLU A 32 60.301 16.954 -0.008 1.00 2.19 C ATOM 493 O GLU A 32 60.796 18.062 0.055 1.00 2.44 O ATOM 494 CB GLU A 32 57.872 16.871 0.642 1.00 3.02 C ATOM 495 CG GLU A 32 58.373 16.055 1.837 1.00 3.65 C ATOM 496 CD GLU A 32 57.307 16.050 2.933 1.00 4.03 C ATOM 497 OE1 GLU A 32 56.232 15.529 2.685 1.00 4.34 O ATOM 498 OE2 GLU A 32 57.584 16.567 4.004 1.00 4.40 O ATOM 0 H GLU A 32 58.605 14.642 -0.316 1.00 2.22 H new ATOM 0 HA GLU A 32 58.694 17.507 -1.279 1.00 2.52 H new ATOM 0 HB2 GLU A 32 57.751 17.916 0.927 1.00 3.02 H new ATOM 0 HB3 GLU A 32 56.892 16.511 0.328 1.00 3.02 H new ATOM 0 HG2 GLU A 32 58.595 15.034 1.526 1.00 3.65 H new ATOM 0 HG3 GLU A 32 59.301 16.481 2.219 1.00 3.65 H new ATOM 505 N ASP A 33 60.970 15.892 0.349 1.00 1.88 N ATOM 506 CA ASP A 33 62.370 16.023 0.845 1.00 1.82 C ATOM 507 C ASP A 33 63.317 15.179 -0.012 1.00 1.49 C ATOM 508 O ASP A 33 64.518 15.356 0.014 1.00 1.70 O ATOM 509 CB ASP A 33 62.334 15.498 2.281 1.00 2.02 C ATOM 510 CG ASP A 33 61.682 14.115 2.307 1.00 2.43 C ATOM 511 OD1 ASP A 33 61.803 13.405 1.322 1.00 2.98 O ATOM 512 OD2 ASP A 33 61.072 13.788 3.312 1.00 2.79 O ATOM 0 H ASP A 33 60.608 14.939 0.319 1.00 1.88 H new ATOM 0 HA ASP A 33 62.730 17.051 0.796 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.345 15.442 2.683 1.00 2.02 H new ATOM 0 HB3 ASP A 33 61.776 16.186 2.916 1.00 2.02 H new ATOM 517 N GLY A 34 62.784 14.263 -0.775 1.00 1.25 N ATOM 518 CA GLY A 34 63.654 13.412 -1.634 1.00 1.06 C ATOM 519 C GLY A 34 64.063 12.154 -0.865 1.00 0.97 C ATOM 520 O GLY A 34 65.191 11.709 -0.940 1.00 1.19 O ATOM 0 H GLY A 34 61.785 14.068 -0.840 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.124 13.137 -2.546 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.540 13.970 -1.937 1.00 1.06 H new ATOM 524 N CYS A 35 63.155 11.576 -0.128 1.00 0.83 N ATOM 525 CA CYS A 35 63.493 10.345 0.643 1.00 0.79 C ATOM 526 C CYS A 35 62.591 9.188 0.207 1.00 0.72 C ATOM 527 O CYS A 35 61.487 9.391 -0.259 1.00 0.75 O ATOM 528 CB CYS A 35 63.237 10.708 2.105 1.00 0.83 C ATOM 529 SG CYS A 35 64.794 10.646 3.025 1.00 1.87 S ATOM 0 H CYS A 35 62.194 11.902 -0.026 1.00 0.83 H new ATOM 0 HA CYS A 35 64.522 10.024 0.481 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.802 11.705 2.172 1.00 0.83 H new ATOM 0 HB3 CYS A 35 62.517 10.016 2.542 1.00 0.83 H new ATOM 0 HG CYS A 35 65.032 9.422 3.393 1.00 1.87 H new ATOM 535 N ILE A 36 63.051 7.975 0.352 1.00 0.68 N ATOM 536 CA ILE A 36 62.214 6.807 -0.059 1.00 0.69 C ATOM 537 C ILE A 36 61.612 6.140 1.183 1.00 0.78 C ATOM 538 O ILE A 36 62.167 5.208 1.731 1.00 0.91 O ATOM 539 CB ILE A 36 63.161 5.836 -0.789 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.340 6.596 -1.413 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.390 5.119 -1.901 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.205 5.624 -2.216 1.00 0.76 C ATOM 0 H ILE A 36 63.967 7.741 0.736 1.00 0.68 H new ATOM 0 HA ILE A 36 61.388 7.107 -0.704 1.00 0.69 H new ATOM 0 HB ILE A 36 63.545 5.115 -0.067 1.00 0.66 H new ATOM 0 HG12 ILE A 36 63.972 7.392 -2.060 1.00 0.65 H new ATOM 0 HG13 ILE A 36 64.935 7.070 -0.632 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.057 4.431 -2.420 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.560 4.562 -1.467 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.004 5.853 -2.608 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.042 6.163 -2.659 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.584 4.844 -1.556 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.606 5.171 -3.006 1.00 0.76 H new ATOM 554 N SER A 37 60.484 6.619 1.634 1.00 0.79 N ATOM 555 CA SER A 37 59.845 6.025 2.847 1.00 0.91 C ATOM 556 C SER A 37 59.705 4.507 2.699 1.00 0.85 C ATOM 557 O SER A 37 59.806 3.965 1.617 1.00 0.92 O ATOM 558 CB SER A 37 58.468 6.683 2.927 1.00 1.09 C ATOM 559 OG SER A 37 58.576 7.914 3.628 1.00 1.94 O ATOM 0 H SER A 37 59.975 7.398 1.215 1.00 0.79 H new ATOM 0 HA SER A 37 60.438 6.196 3.746 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.076 6.855 1.925 1.00 1.09 H new ATOM 0 HB3 SER A 37 57.765 6.022 3.435 1.00 1.09 H new ATOM 0 HG SER A 37 57.695 8.339 3.680 1.00 1.94 H new ATOM 565 N THR A 38 59.469 3.819 3.785 1.00 0.88 N ATOM 566 CA THR A 38 59.317 2.337 3.717 1.00 1.02 C ATOM 567 C THR A 38 58.133 1.972 2.819 1.00 1.13 C ATOM 568 O THR A 38 58.153 0.980 2.118 1.00 1.48 O ATOM 569 CB THR A 38 59.050 1.899 5.157 1.00 1.12 C ATOM 570 OG1 THR A 38 57.830 2.477 5.607 1.00 1.47 O ATOM 571 CG2 THR A 38 60.197 2.360 6.057 1.00 1.25 C ATOM 0 H THR A 38 59.375 4.221 4.718 1.00 0.88 H new ATOM 0 HA THR A 38 60.198 1.849 3.300 1.00 1.02 H new ATOM 0 HB THR A 38 58.976 0.812 5.198 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.656 2.196 6.530 1.00 1.47 H new ATOM 0 HG21 THR A 38 60.003 2.046 7.083 1.00 1.25 H new ATOM 0 HG22 THR A 38 61.131 1.917 5.712 1.00 1.25 H new ATOM 0 HG23 THR A 38 60.275 3.447 6.019 1.00 1.25 H new ATOM 579 N LYS A 39 57.099 2.768 2.840 1.00 1.09 N ATOM 580 CA LYS A 39 55.909 2.473 1.992 1.00 1.33 C ATOM 581 C LYS A 39 56.283 2.539 0.509 1.00 1.20 C ATOM 582 O LYS A 39 55.650 1.928 -0.329 1.00 1.45 O ATOM 583 CB LYS A 39 54.900 3.569 2.338 1.00 1.57 C ATOM 584 CG LYS A 39 53.548 2.935 2.673 1.00 2.27 C ATOM 585 CD LYS A 39 52.533 4.038 2.980 1.00 2.86 C ATOM 586 CE LYS A 39 51.184 3.408 3.332 1.00 3.52 C ATOM 587 NZ LYS A 39 50.182 4.478 3.071 1.00 4.37 N ATOM 0 H LYS A 39 57.027 3.612 3.409 1.00 1.09 H new ATOM 0 HA LYS A 39 55.510 1.475 2.173 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.259 4.153 3.185 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.793 4.257 1.499 1.00 1.57 H new ATOM 0 HG2 LYS A 39 53.201 2.328 1.837 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.648 2.269 3.530 1.00 2.27 H new ATOM 0 HD2 LYS A 39 52.887 4.652 3.808 1.00 2.86 H new ATOM 0 HD3 LYS A 39 52.425 4.697 2.119 1.00 2.86 H new ATOM 0 HE2 LYS A 39 50.988 2.526 2.722 1.00 3.52 H new ATOM 0 HE3 LYS A 39 51.157 3.087 4.373 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 49.229 4.122 3.289 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 50.390 5.302 3.671 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 50.226 4.758 2.070 1.00 4.37 H new ATOM 601 N GLU A 40 57.306 3.277 0.178 1.00 0.96 N ATOM 602 CA GLU A 40 57.714 3.383 -1.251 1.00 0.95 C ATOM 603 C GLU A 40 59.004 2.596 -1.499 1.00 0.84 C ATOM 604 O GLU A 40 59.633 2.729 -2.530 1.00 0.95 O ATOM 605 CB GLU A 40 57.940 4.876 -1.490 1.00 1.08 C ATOM 606 CG GLU A 40 56.666 5.500 -2.062 1.00 1.33 C ATOM 607 CD GLU A 40 55.832 6.093 -0.926 1.00 1.85 C ATOM 608 OE1 GLU A 40 56.035 7.254 -0.612 1.00 1.99 O ATOM 609 OE2 GLU A 40 55.003 5.378 -0.390 1.00 2.70 O ATOM 0 H GLU A 40 57.876 3.811 0.834 1.00 0.96 H new ATOM 0 HA GLU A 40 56.962 2.972 -1.924 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.211 5.368 -0.556 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.771 5.023 -2.180 1.00 1.08 H new ATOM 0 HG2 GLU A 40 56.921 6.276 -2.783 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.088 4.746 -2.596 1.00 1.33 H new ATOM 616 N LEU A 41 59.402 1.773 -0.567 1.00 0.81 N ATOM 617 CA LEU A 41 60.649 0.980 -0.762 1.00 0.75 C ATOM 618 C LEU A 41 60.332 -0.322 -1.503 1.00 0.77 C ATOM 619 O LEU A 41 60.994 -0.680 -2.457 1.00 0.77 O ATOM 620 CB LEU A 41 61.165 0.684 0.650 1.00 0.82 C ATOM 621 CG LEU A 41 62.674 0.951 0.715 1.00 0.89 C ATOM 622 CD1 LEU A 41 63.253 0.301 1.972 1.00 1.10 C ATOM 623 CD2 LEU A 41 63.357 0.358 -0.521 1.00 1.20 C ATOM 0 H LEU A 41 58.920 1.616 0.318 1.00 0.81 H new ATOM 0 HA LEU A 41 61.389 1.515 -1.357 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.644 1.308 1.376 1.00 0.82 H new ATOM 0 HB3 LEU A 41 60.958 -0.353 0.913 1.00 0.82 H new ATOM 0 HG LEU A 41 62.848 2.027 0.745 1.00 0.89 H new ATOM 0 HD11 LEU A 41 64.325 0.490 2.019 1.00 1.10 H new ATOM 0 HD12 LEU A 41 62.771 0.722 2.854 1.00 1.10 H new ATOM 0 HD13 LEU A 41 63.076 -0.774 1.940 1.00 1.10 H new ATOM 0 HD21 LEU A 41 64.429 0.550 -0.471 1.00 1.20 H new ATOM 0 HD22 LEU A 41 63.182 -0.717 -0.553 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.947 0.819 -1.420 1.00 1.20 H new ATOM 635 N GLY A 42 59.323 -1.030 -1.074 1.00 0.88 N ATOM 636 CA GLY A 42 58.962 -2.306 -1.756 1.00 1.02 C ATOM 637 C GLY A 42 59.022 -2.111 -3.273 1.00 0.99 C ATOM 638 O GLY A 42 59.573 -2.922 -3.991 1.00 1.11 O ATOM 0 H GLY A 42 58.733 -0.780 -0.281 1.00 0.88 H new ATOM 0 HA2 GLY A 42 59.647 -3.098 -1.454 1.00 1.02 H new ATOM 0 HA3 GLY A 42 57.961 -2.619 -1.459 1.00 1.02 H new ATOM 642 N LYS A 43 58.461 -1.040 -3.765 1.00 0.91 N ATOM 643 CA LYS A 43 58.488 -0.793 -5.236 1.00 1.00 C ATOM 644 C LYS A 43 59.927 -0.846 -5.755 1.00 0.84 C ATOM 645 O LYS A 43 60.169 -1.132 -6.911 1.00 0.89 O ATOM 646 CB LYS A 43 57.906 0.609 -5.415 1.00 1.12 C ATOM 647 CG LYS A 43 56.414 0.505 -5.732 1.00 1.32 C ATOM 648 CD LYS A 43 55.615 0.524 -4.429 1.00 1.85 C ATOM 649 CE LYS A 43 54.171 0.938 -4.719 1.00 2.24 C ATOM 650 NZ LYS A 43 54.063 2.333 -4.207 1.00 2.80 N ATOM 0 H LYS A 43 57.986 -0.326 -3.213 1.00 0.91 H new ATOM 0 HA LYS A 43 57.922 -1.542 -5.790 1.00 1.00 H new ATOM 0 HB2 LYS A 43 58.056 1.195 -4.508 1.00 1.12 H new ATOM 0 HB3 LYS A 43 58.424 1.129 -6.220 1.00 1.12 H new ATOM 0 HG2 LYS A 43 56.108 1.333 -6.371 1.00 1.32 H new ATOM 0 HG3 LYS A 43 56.211 -0.414 -6.282 1.00 1.32 H new ATOM 0 HD2 LYS A 43 55.635 -0.462 -3.964 1.00 1.85 H new ATOM 0 HD3 LYS A 43 56.068 1.219 -3.723 1.00 1.85 H new ATOM 0 HE2 LYS A 43 53.953 0.891 -5.786 1.00 2.24 H new ATOM 0 HE3 LYS A 43 53.462 0.278 -4.219 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 53.099 2.689 -4.369 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 54.270 2.346 -3.188 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 54.745 2.940 -4.706 1.00 2.80 H new ATOM 664 N VAL A 44 60.882 -0.575 -4.910 1.00 0.75 N ATOM 665 CA VAL A 44 62.305 -0.611 -5.353 1.00 0.68 C ATOM 666 C VAL A 44 62.759 -2.060 -5.533 1.00 0.68 C ATOM 667 O VAL A 44 63.275 -2.439 -6.565 1.00 0.76 O ATOM 668 CB VAL A 44 63.086 0.059 -4.224 1.00 0.72 C ATOM 669 CG1 VAL A 44 64.550 0.219 -4.637 1.00 1.10 C ATOM 670 CG2 VAL A 44 62.483 1.435 -3.936 1.00 1.70 C ATOM 0 H VAL A 44 60.739 -0.330 -3.930 1.00 0.75 H new ATOM 0 HA VAL A 44 62.457 -0.107 -6.308 1.00 0.68 H new ATOM 0 HB VAL A 44 63.030 -0.559 -3.328 1.00 0.72 H new ATOM 0 HG11 VAL A 44 65.105 0.697 -3.830 1.00 1.10 H new ATOM 0 HG12 VAL A 44 64.980 -0.762 -4.842 1.00 1.10 H new ATOM 0 HG13 VAL A 44 64.610 0.836 -5.534 1.00 1.10 H new ATOM 0 HG21 VAL A 44 63.039 1.915 -3.131 1.00 1.70 H new ATOM 0 HG22 VAL A 44 62.539 2.052 -4.833 1.00 1.70 H new ATOM 0 HG23 VAL A 44 61.441 1.320 -3.639 1.00 1.70 H new ATOM 680 N MET A 45 62.571 -2.877 -4.537 1.00 0.79 N ATOM 681 CA MET A 45 62.990 -4.299 -4.654 1.00 0.99 C ATOM 682 C MET A 45 62.287 -4.959 -5.842 1.00 1.03 C ATOM 683 O MET A 45 62.783 -5.901 -6.422 1.00 1.16 O ATOM 684 CB MET A 45 62.555 -4.950 -3.342 1.00 1.26 C ATOM 685 CG MET A 45 63.533 -4.560 -2.232 1.00 1.54 C ATOM 686 SD MET A 45 64.899 -5.747 -2.190 1.00 2.11 S ATOM 687 CE MET A 45 66.148 -4.682 -2.952 1.00 1.74 C ATOM 0 H MET A 45 62.145 -2.621 -3.646 1.00 0.79 H new ATOM 0 HA MET A 45 64.062 -4.402 -4.822 1.00 0.99 H new ATOM 0 HB2 MET A 45 61.546 -4.630 -3.082 1.00 1.26 H new ATOM 0 HB3 MET A 45 62.527 -6.034 -3.453 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.916 -3.554 -2.406 1.00 1.54 H new ATOM 0 HG3 MET A 45 63.021 -4.544 -1.270 1.00 1.54 H new ATOM 0 HE1 MET A 45 67.140 -5.089 -2.759 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.979 -4.635 -4.028 1.00 1.74 H new ATOM 0 HE3 MET A 45 66.078 -3.680 -2.529 1.00 1.74 H new ATOM 697 N ARG A 46 61.133 -4.473 -6.207 1.00 1.05 N ATOM 698 CA ARG A 46 60.403 -5.079 -7.359 1.00 1.22 C ATOM 699 C ARG A 46 61.138 -4.785 -8.670 1.00 1.26 C ATOM 700 O ARG A 46 61.364 -5.668 -9.474 1.00 1.51 O ATOM 701 CB ARG A 46 59.025 -4.416 -7.350 1.00 1.28 C ATOM 702 CG ARG A 46 58.040 -5.305 -6.590 1.00 1.46 C ATOM 703 CD ARG A 46 56.609 -4.833 -6.857 1.00 1.98 C ATOM 704 NE ARG A 46 55.845 -5.216 -5.638 1.00 2.34 N ATOM 705 CZ ARG A 46 54.541 -5.169 -5.643 1.00 2.82 C ATOM 706 NH1 ARG A 46 53.879 -5.488 -6.722 1.00 3.34 N ATOM 707 NH2 ARG A 46 53.898 -4.802 -4.568 1.00 3.26 N ATOM 0 H ARG A 46 60.664 -3.685 -5.760 1.00 1.05 H new ATOM 0 HA ARG A 46 60.332 -6.164 -7.277 1.00 1.22 H new ATOM 0 HB2 ARG A 46 59.084 -3.435 -6.879 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.678 -4.259 -8.371 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.155 -6.343 -6.903 1.00 1.46 H new ATOM 0 HG3 ARG A 46 58.252 -5.269 -5.521 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.573 -3.756 -7.024 1.00 1.98 H new ATOM 0 HD3 ARG A 46 56.196 -5.308 -7.747 1.00 1.98 H new ATOM 0 HE ARG A 46 56.341 -5.515 -4.799 1.00 2.34 H new ATOM 0 HH11 ARG A 46 54.381 -5.774 -7.562 1.00 3.34 H new ATOM 0 HH12 ARG A 46 52.860 -5.451 -6.725 1.00 3.34 H new ATOM 0 HH21 ARG A 46 54.415 -4.552 -3.725 1.00 3.26 H new ATOM 0 HH22 ARG A 46 52.879 -4.765 -4.571 1.00 3.26 H new ATOM 721 N MET A 47 61.512 -3.555 -8.896 1.00 1.11 N ATOM 722 CA MET A 47 62.230 -3.220 -10.163 1.00 1.26 C ATOM 723 C MET A 47 63.730 -3.505 -10.019 1.00 1.19 C ATOM 724 O MET A 47 64.409 -3.802 -10.981 1.00 1.31 O ATOM 725 CB MET A 47 61.981 -1.727 -10.393 1.00 1.28 C ATOM 726 CG MET A 47 62.321 -0.939 -9.126 1.00 1.46 C ATOM 727 SD MET A 47 63.434 0.426 -9.545 1.00 1.99 S ATOM 728 CE MET A 47 62.158 1.659 -9.896 1.00 2.19 C ATOM 0 H MET A 47 61.354 -2.771 -8.264 1.00 1.11 H new ATOM 0 HA MET A 47 61.875 -3.819 -11.002 1.00 1.26 H new ATOM 0 HB2 MET A 47 62.588 -1.373 -11.226 1.00 1.28 H new ATOM 0 HB3 MET A 47 60.939 -1.561 -10.666 1.00 1.28 H new ATOM 0 HG2 MET A 47 61.410 -0.552 -8.670 1.00 1.46 H new ATOM 0 HG3 MET A 47 62.791 -1.594 -8.393 1.00 1.46 H new ATOM 0 HE1 MET A 47 62.505 2.642 -9.577 1.00 2.19 H new ATOM 0 HE2 MET A 47 61.953 1.676 -10.966 1.00 2.19 H new ATOM 0 HE3 MET A 47 61.246 1.403 -9.356 1.00 2.19 H new ATOM 738 N LEU A 48 64.252 -3.416 -8.825 1.00 1.09 N ATOM 739 CA LEU A 48 65.705 -3.681 -8.622 1.00 1.18 C ATOM 740 C LEU A 48 66.031 -5.149 -8.922 1.00 1.51 C ATOM 741 O LEU A 48 67.136 -5.481 -9.301 1.00 1.89 O ATOM 742 CB LEU A 48 65.950 -3.363 -7.146 1.00 1.18 C ATOM 743 CG LEU A 48 66.320 -1.882 -6.976 1.00 1.35 C ATOM 744 CD1 LEU A 48 67.799 -1.681 -7.309 1.00 2.05 C ATOM 745 CD2 LEU A 48 65.470 -1.009 -7.909 1.00 1.70 C ATOM 0 H LEU A 48 63.734 -3.171 -7.981 1.00 1.09 H new ATOM 0 HA LEU A 48 66.333 -3.084 -9.283 1.00 1.18 H new ATOM 0 HB2 LEU A 48 65.057 -3.591 -6.564 1.00 1.18 H new ATOM 0 HB3 LEU A 48 66.752 -3.992 -6.759 1.00 1.18 H new ATOM 0 HG LEU A 48 66.130 -1.591 -5.943 1.00 1.35 H new ATOM 0 HD11 LEU A 48 68.060 -0.630 -7.188 1.00 2.05 H new ATOM 0 HD12 LEU A 48 68.409 -2.286 -6.638 1.00 2.05 H new ATOM 0 HD13 LEU A 48 67.984 -1.984 -8.339 1.00 2.05 H new ATOM 0 HD21 LEU A 48 65.744 0.038 -7.777 1.00 1.70 H new ATOM 0 HD22 LEU A 48 65.647 -1.303 -8.944 1.00 1.70 H new ATOM 0 HD23 LEU A 48 64.415 -1.141 -7.670 1.00 1.70 H new ATOM 757 N GLY A 49 65.079 -6.030 -8.762 1.00 1.56 N ATOM 758 CA GLY A 49 65.345 -7.472 -9.047 1.00 1.97 C ATOM 759 C GLY A 49 64.953 -8.331 -7.839 1.00 1.69 C ATOM 760 O GLY A 49 65.331 -9.482 -7.740 1.00 1.87 O ATOM 0 H GLY A 49 64.133 -5.816 -8.448 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.781 -7.787 -9.925 1.00 1.97 H new ATOM 0 HA3 GLY A 49 66.400 -7.616 -9.278 1.00 1.97 H new ATOM 764 N GLN A 50 64.199 -7.789 -6.923 1.00 1.38 N ATOM 765 CA GLN A 50 63.787 -8.583 -5.727 1.00 1.26 C ATOM 766 C GLN A 50 62.259 -8.595 -5.601 1.00 1.19 C ATOM 767 O GLN A 50 61.564 -7.887 -6.302 1.00 1.25 O ATOM 768 CB GLN A 50 64.416 -7.862 -4.535 1.00 1.39 C ATOM 769 CG GLN A 50 65.940 -7.975 -4.616 1.00 1.69 C ATOM 770 CD GLN A 50 66.488 -8.448 -3.268 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.830 -9.179 -2.556 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.674 -8.059 -2.885 1.00 2.76 N ATOM 0 H GLN A 50 63.849 -6.831 -6.949 1.00 1.38 H new ATOM 0 HA GLN A 50 64.110 -9.622 -5.791 1.00 1.26 H new ATOM 0 HB2 GLN A 50 64.118 -6.813 -4.532 1.00 1.39 H new ATOM 0 HB3 GLN A 50 64.057 -8.298 -3.602 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.222 -8.676 -5.402 1.00 1.69 H new ATOM 0 HG3 GLN A 50 66.374 -7.010 -4.879 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.227 -7.445 -3.483 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.047 -8.369 -1.988 1.00 2.76 H new ATOM 781 N ASN A 51 61.732 -9.395 -4.714 1.00 1.22 N ATOM 782 CA ASN A 51 60.249 -9.449 -4.550 1.00 1.29 C ATOM 783 C ASN A 51 59.881 -9.689 -3.082 1.00 1.25 C ATOM 784 O ASN A 51 59.250 -10.674 -2.752 1.00 1.41 O ATOM 785 CB ASN A 51 59.799 -10.626 -5.415 1.00 1.54 C ATOM 786 CG ASN A 51 60.402 -11.923 -4.872 1.00 1.88 C ATOM 787 OD1 ASN A 51 59.757 -12.648 -4.143 1.00 2.25 O ATOM 788 ND2 ASN A 51 61.624 -12.247 -5.199 1.00 2.57 N ATOM 0 H ASN A 51 62.261 -10.012 -4.097 1.00 1.22 H new ATOM 0 HA ASN A 51 59.769 -8.516 -4.846 1.00 1.29 H new ATOM 0 HB2 ASN A 51 58.711 -10.693 -5.418 1.00 1.54 H new ATOM 0 HB3 ASN A 51 60.112 -10.472 -6.448 1.00 1.54 H new ATOM 0 HD21 ASN A 51 62.036 -13.109 -4.842 1.00 2.57 H new ATOM 0 HD22 ASN A 51 62.166 -11.638 -5.812 1.00 2.57 H new ATOM 795 N PRO A 52 60.290 -8.772 -2.248 1.00 1.15 N ATOM 796 CA PRO A 52 60.002 -8.876 -0.797 1.00 1.20 C ATOM 797 C PRO A 52 58.552 -8.475 -0.506 1.00 1.33 C ATOM 798 O PRO A 52 57.763 -8.263 -1.407 1.00 1.45 O ATOM 799 CB PRO A 52 60.974 -7.882 -0.169 1.00 1.19 C ATOM 800 CG PRO A 52 61.273 -6.885 -1.247 1.00 1.20 C ATOM 801 CD PRO A 52 61.054 -7.566 -2.576 1.00 1.14 C ATOM 0 HA PRO A 52 60.120 -9.888 -0.409 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.533 -7.398 0.703 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.883 -8.380 0.169 1.00 1.19 H new ATOM 0 HG2 PRO A 52 60.625 -6.014 -1.152 1.00 1.20 H new ATOM 0 HG3 PRO A 52 62.300 -6.529 -1.164 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.506 -6.924 -3.265 1.00 1.14 H new ATOM 0 HD3 PRO A 52 62.001 -7.814 -3.056 1.00 1.14 H new ATOM 809 N THR A 53 58.195 -8.366 0.746 1.00 1.39 N ATOM 810 CA THR A 53 56.797 -7.976 1.096 1.00 1.58 C ATOM 811 C THR A 53 56.793 -6.650 1.861 1.00 1.47 C ATOM 812 O THR A 53 57.823 -6.190 2.312 1.00 1.27 O ATOM 813 CB THR A 53 56.276 -9.107 1.985 1.00 1.77 C ATOM 814 OG1 THR A 53 57.346 -9.627 2.763 1.00 1.69 O ATOM 815 CG2 THR A 53 55.692 -10.218 1.111 1.00 1.97 C ATOM 0 H THR A 53 58.811 -8.530 1.542 1.00 1.39 H new ATOM 0 HA THR A 53 56.177 -7.836 0.211 1.00 1.58 H new ATOM 0 HB THR A 53 55.499 -8.722 2.646 1.00 1.77 H new ATOM 0 HG1 THR A 53 57.014 -10.350 3.334 1.00 1.69 H new ATOM 0 HG21 THR A 53 55.321 -11.023 1.745 1.00 1.97 H new ATOM 0 HG22 THR A 53 54.872 -9.819 0.515 1.00 1.97 H new ATOM 0 HG23 THR A 53 56.467 -10.605 0.449 1.00 1.97 H new ATOM 823 N PRO A 54 55.625 -6.079 1.978 1.00 1.64 N ATOM 824 CA PRO A 54 55.475 -4.789 2.694 1.00 1.63 C ATOM 825 C PRO A 54 55.575 -5.000 4.208 1.00 1.55 C ATOM 826 O PRO A 54 56.179 -4.219 4.915 1.00 1.47 O ATOM 827 CB PRO A 54 54.073 -4.327 2.306 1.00 1.92 C ATOM 828 CG PRO A 54 53.332 -5.580 1.955 1.00 2.08 C ATOM 829 CD PRO A 54 54.347 -6.577 1.458 1.00 1.93 C ATOM 0 HA PRO A 54 56.248 -4.065 2.436 1.00 1.63 H new ATOM 0 HB2 PRO A 54 53.590 -3.801 3.129 1.00 1.92 H new ATOM 0 HB3 PRO A 54 54.105 -3.638 1.462 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.804 -5.971 2.825 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.582 -5.381 1.189 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.132 -7.581 1.825 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.353 -6.630 0.369 1.00 1.93 H new ATOM 837 N GLU A 55 54.978 -6.047 4.710 1.00 1.61 N ATOM 838 CA GLU A 55 55.029 -6.307 6.178 1.00 1.58 C ATOM 839 C GLU A 55 56.469 -6.556 6.639 1.00 1.42 C ATOM 840 O GLU A 55 56.804 -6.356 7.789 1.00 1.36 O ATOM 841 CB GLU A 55 54.177 -7.560 6.382 1.00 1.74 C ATOM 842 CG GLU A 55 52.695 -7.187 6.304 1.00 2.16 C ATOM 843 CD GLU A 55 51.851 -8.459 6.216 1.00 2.56 C ATOM 844 OE1 GLU A 55 52.419 -9.505 5.941 1.00 2.83 O ATOM 845 OE2 GLU A 55 50.653 -8.368 6.424 1.00 3.10 O ATOM 0 H GLU A 55 54.456 -6.735 4.166 1.00 1.61 H new ATOM 0 HA GLU A 55 54.663 -5.458 6.756 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.416 -8.303 5.622 1.00 1.74 H new ATOM 0 HB3 GLU A 55 54.399 -8.010 7.349 1.00 1.74 H new ATOM 0 HG2 GLU A 55 52.408 -6.608 7.182 1.00 2.16 H new ATOM 0 HG3 GLU A 55 52.513 -6.557 5.433 1.00 2.16 H new ATOM 852 N GLU A 56 57.324 -6.996 5.755 1.00 1.38 N ATOM 853 CA GLU A 56 58.737 -7.259 6.155 1.00 1.26 C ATOM 854 C GLU A 56 59.562 -5.968 6.098 1.00 1.14 C ATOM 855 O GLU A 56 60.145 -5.549 7.078 1.00 1.07 O ATOM 856 CB GLU A 56 59.258 -8.270 5.134 1.00 1.32 C ATOM 857 CG GLU A 56 59.623 -9.573 5.847 1.00 2.10 C ATOM 858 CD GLU A 56 61.003 -9.431 6.494 1.00 2.79 C ATOM 859 OE1 GLU A 56 61.340 -8.327 6.888 1.00 3.40 O ATOM 860 OE2 GLU A 56 61.698 -10.430 6.587 1.00 3.18 O ATOM 0 H GLU A 56 57.106 -7.184 4.776 1.00 1.38 H new ATOM 0 HA GLU A 56 58.808 -7.633 7.176 1.00 1.26 H new ATOM 0 HB2 GLU A 56 58.500 -8.459 4.374 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.131 -7.867 4.620 1.00 1.32 H new ATOM 0 HG2 GLU A 56 58.876 -9.806 6.606 1.00 2.10 H new ATOM 0 HG3 GLU A 56 59.626 -10.400 5.137 1.00 2.10 H new ATOM 867 N LEU A 57 59.619 -5.343 4.954 1.00 1.17 N ATOM 868 CA LEU A 57 60.410 -4.084 4.823 1.00 1.13 C ATOM 869 C LEU A 57 60.226 -3.192 6.054 1.00 1.06 C ATOM 870 O LEU A 57 61.154 -2.938 6.796 1.00 1.02 O ATOM 871 CB LEU A 57 59.846 -3.393 3.581 1.00 1.24 C ATOM 872 CG LEU A 57 60.726 -3.712 2.373 1.00 1.41 C ATOM 873 CD1 LEU A 57 60.559 -5.184 1.995 1.00 1.93 C ATOM 874 CD2 LEU A 57 60.307 -2.833 1.192 1.00 1.87 C ATOM 0 H LEU A 57 59.151 -5.650 4.101 1.00 1.17 H new ATOM 0 HA LEU A 57 61.478 -4.284 4.740 1.00 1.13 H new ATOM 0 HB2 LEU A 57 58.825 -3.728 3.398 1.00 1.24 H new ATOM 0 HB3 LEU A 57 59.805 -2.315 3.739 1.00 1.24 H new ATOM 0 HG LEU A 57 61.769 -3.516 2.621 1.00 1.41 H new ATOM 0 HD11 LEU A 57 61.187 -5.412 1.133 1.00 1.93 H new ATOM 0 HD12 LEU A 57 60.855 -5.811 2.836 1.00 1.93 H new ATOM 0 HD13 LEU A 57 59.516 -5.380 1.746 1.00 1.93 H new ATOM 0 HD21 LEU A 57 60.934 -3.059 0.330 1.00 1.87 H new ATOM 0 HD22 LEU A 57 59.264 -3.030 0.944 1.00 1.87 H new ATOM 0 HD23 LEU A 57 60.424 -1.783 1.460 1.00 1.87 H new ATOM 886 N GLN A 58 59.035 -2.705 6.268 1.00 1.09 N ATOM 887 CA GLN A 58 58.782 -1.816 7.440 1.00 1.08 C ATOM 888 C GLN A 58 59.502 -2.332 8.691 1.00 1.04 C ATOM 889 O GLN A 58 60.175 -1.590 9.379 1.00 1.05 O ATOM 890 CB GLN A 58 57.267 -1.857 7.642 1.00 1.15 C ATOM 891 CG GLN A 58 56.809 -0.576 8.340 1.00 1.39 C ATOM 892 CD GLN A 58 57.672 -0.332 9.579 1.00 1.62 C ATOM 893 OE1 GLN A 58 57.364 -0.812 10.652 1.00 2.20 O ATOM 894 NE2 GLN A 58 58.748 0.400 9.476 1.00 1.88 N ATOM 0 H GLN A 58 58.222 -2.885 5.679 1.00 1.09 H new ATOM 0 HA GLN A 58 59.153 -0.805 7.268 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.764 -1.959 6.680 1.00 1.15 H new ATOM 0 HB3 GLN A 58 56.993 -2.727 8.239 1.00 1.15 H new ATOM 0 HG2 GLN A 58 56.887 0.270 7.657 1.00 1.39 H new ATOM 0 HG3 GLN A 58 55.760 -0.660 8.625 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.006 0.803 8.575 1.00 1.88 H new ATOM 0 HE22 GLN A 58 59.330 0.569 10.296 1.00 1.88 H new ATOM 903 N GLU A 59 59.356 -3.590 9.001 1.00 1.07 N ATOM 904 CA GLU A 59 60.022 -4.141 10.219 1.00 1.09 C ATOM 905 C GLU A 59 61.547 -4.040 10.106 1.00 1.07 C ATOM 906 O GLU A 59 62.232 -3.770 11.074 1.00 1.08 O ATOM 907 CB GLU A 59 59.585 -5.605 10.275 1.00 1.17 C ATOM 908 CG GLU A 59 58.286 -5.720 11.077 1.00 1.28 C ATOM 909 CD GLU A 59 58.485 -5.107 12.464 1.00 1.84 C ATOM 910 OE1 GLU A 59 59.377 -5.554 13.165 1.00 2.48 O ATOM 911 OE2 GLU A 59 57.741 -4.200 12.801 1.00 2.18 O ATOM 0 H GLU A 59 58.805 -4.261 8.466 1.00 1.07 H new ATOM 0 HA GLU A 59 59.744 -3.590 11.118 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.437 -5.990 9.266 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.365 -6.211 10.737 1.00 1.17 H new ATOM 0 HG2 GLU A 59 57.477 -5.209 10.555 1.00 1.28 H new ATOM 0 HG3 GLU A 59 57.995 -6.766 11.169 1.00 1.28 H new ATOM 918 N MET A 60 62.087 -4.258 8.939 1.00 1.08 N ATOM 919 CA MET A 60 63.569 -4.179 8.780 1.00 1.09 C ATOM 920 C MET A 60 64.026 -2.718 8.700 1.00 1.10 C ATOM 921 O MET A 60 64.941 -2.308 9.386 1.00 1.47 O ATOM 922 CB MET A 60 63.863 -4.908 7.468 1.00 1.09 C ATOM 923 CG MET A 60 64.807 -6.082 7.739 1.00 1.42 C ATOM 924 SD MET A 60 63.835 -7.566 8.100 1.00 1.89 S ATOM 925 CE MET A 60 64.728 -8.064 9.592 1.00 1.71 C ATOM 0 H MET A 60 61.570 -4.487 8.090 1.00 1.08 H new ATOM 0 HA MET A 60 64.097 -4.624 9.624 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.935 -5.268 7.024 1.00 1.09 H new ATOM 0 HB3 MET A 60 64.314 -4.222 6.751 1.00 1.09 H new ATOM 0 HG2 MET A 60 65.447 -6.255 6.874 1.00 1.42 H new ATOM 0 HG3 MET A 60 65.462 -5.850 8.579 1.00 1.42 H new ATOM 0 HE1 MET A 60 64.288 -8.977 9.992 1.00 1.71 H new ATOM 0 HE2 MET A 60 65.775 -8.243 9.347 1.00 1.71 H new ATOM 0 HE3 MET A 60 64.660 -7.272 10.338 1.00 1.71 H new ATOM 935 N ILE A 61 63.403 -1.932 7.864 1.00 0.91 N ATOM 936 CA ILE A 61 63.812 -0.502 7.741 1.00 0.95 C ATOM 937 C ILE A 61 63.896 0.156 9.123 1.00 0.94 C ATOM 938 O ILE A 61 64.809 0.905 9.408 1.00 1.06 O ATOM 939 CB ILE A 61 62.712 0.153 6.906 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.841 -0.294 5.447 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.846 1.676 6.984 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.455 -0.639 4.898 1.00 1.56 C ATOM 0 H ILE A 61 62.630 -2.217 7.262 1.00 0.91 H new ATOM 0 HA ILE A 61 64.795 -0.397 7.283 1.00 0.95 H new ATOM 0 HB ILE A 61 61.739 -0.147 7.294 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.294 0.498 4.851 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.498 -1.161 5.377 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.061 2.141 6.388 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.752 1.997 8.022 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.820 1.976 6.598 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.544 -0.958 3.859 1.00 1.56 H new ATOM 0 HD12 ILE A 61 61.020 -1.445 5.489 1.00 1.56 H new ATOM 0 HD13 ILE A 61 60.812 0.240 4.954 1.00 1.56 H new ATOM 954 N ASP A 62 62.949 -0.112 9.979 1.00 1.09 N ATOM 955 CA ASP A 62 62.971 0.505 11.337 1.00 1.09 C ATOM 956 C ASP A 62 64.239 0.095 12.095 1.00 1.11 C ATOM 957 O ASP A 62 64.629 0.729 13.055 1.00 1.24 O ATOM 958 CB ASP A 62 61.727 -0.040 12.039 1.00 1.22 C ATOM 959 CG ASP A 62 61.578 0.625 13.408 1.00 1.40 C ATOM 960 OD1 ASP A 62 61.321 1.817 13.439 1.00 1.87 O ATOM 961 OD2 ASP A 62 61.727 -0.068 14.400 1.00 1.91 O ATOM 0 H ASP A 62 62.160 -0.732 9.797 1.00 1.09 H new ATOM 0 HA ASP A 62 62.972 1.594 11.292 1.00 1.09 H new ATOM 0 HB2 ASP A 62 60.842 0.151 11.432 1.00 1.22 H new ATOM 0 HB3 ASP A 62 61.807 -1.121 12.155 1.00 1.22 H new ATOM 966 N GLU A 63 64.883 -0.959 11.678 1.00 1.18 N ATOM 967 CA GLU A 63 66.120 -1.402 12.385 1.00 1.31 C ATOM 968 C GLU A 63 67.362 -0.823 11.700 1.00 1.18 C ATOM 969 O GLU A 63 68.363 -0.560 12.335 1.00 1.41 O ATOM 970 CB GLU A 63 66.113 -2.927 12.278 1.00 1.50 C ATOM 971 CG GLU A 63 65.136 -3.508 13.301 1.00 1.93 C ATOM 972 CD GLU A 63 64.544 -4.810 12.760 1.00 1.91 C ATOM 973 OE1 GLU A 63 65.313 -5.652 12.328 1.00 2.33 O ATOM 974 OE2 GLU A 63 63.331 -4.942 12.785 1.00 2.24 O ATOM 0 H GLU A 63 64.608 -1.533 10.880 1.00 1.18 H new ATOM 0 HA GLU A 63 66.144 -1.065 13.421 1.00 1.31 H new ATOM 0 HB2 GLU A 63 65.824 -3.230 11.271 1.00 1.50 H new ATOM 0 HB3 GLU A 63 67.115 -3.319 12.454 1.00 1.50 H new ATOM 0 HG2 GLU A 63 65.649 -3.694 14.245 1.00 1.93 H new ATOM 0 HG3 GLU A 63 64.340 -2.792 13.507 1.00 1.93 H new ATOM 981 N VAL A 64 67.307 -0.629 10.411 1.00 0.93 N ATOM 982 CA VAL A 64 68.492 -0.072 9.695 1.00 0.92 C ATOM 983 C VAL A 64 68.468 1.462 9.738 1.00 0.95 C ATOM 984 O VAL A 64 69.480 2.112 9.560 1.00 1.37 O ATOM 985 CB VAL A 64 68.370 -0.596 8.257 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.472 0.327 7.428 1.00 1.66 C ATOM 987 CG2 VAL A 64 69.762 -0.654 7.622 1.00 1.51 C ATOM 0 H VAL A 64 66.498 -0.831 9.824 1.00 0.93 H new ATOM 0 HA VAL A 64 69.435 -0.374 10.150 1.00 0.92 H new ATOM 0 HB VAL A 64 67.928 -1.592 8.278 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.395 -0.058 6.411 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.479 0.368 7.876 1.00 1.66 H new ATOM 0 HG13 VAL A 64 67.901 1.329 7.406 1.00 1.66 H new ATOM 0 HG21 VAL A 64 69.681 -1.026 6.601 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.199 0.345 7.611 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.399 -1.322 8.202 1.00 1.51 H new ATOM 997 N ASP A 65 67.323 2.043 9.977 1.00 0.96 N ATOM 998 CA ASP A 65 67.240 3.530 10.034 1.00 1.02 C ATOM 999 C ASP A 65 67.679 4.030 11.413 1.00 1.06 C ATOM 1000 O ASP A 65 66.921 4.006 12.363 1.00 1.22 O ATOM 1001 CB ASP A 65 65.766 3.858 9.791 1.00 1.24 C ATOM 1002 CG ASP A 65 65.655 5.209 9.080 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.984 5.266 7.907 1.00 2.50 O ATOM 1004 OD2 ASP A 65 65.243 6.162 9.721 1.00 1.96 O ATOM 0 H ASP A 65 66.443 1.552 10.135 1.00 0.96 H new ATOM 0 HA ASP A 65 67.889 4.007 9.299 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.304 3.078 9.187 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.228 3.888 10.738 1.00 1.24 H new ATOM 1009 N GLU A 66 68.899 4.480 11.531 1.00 1.15 N ATOM 1010 CA GLU A 66 69.385 4.976 12.851 1.00 1.37 C ATOM 1011 C GLU A 66 69.527 6.501 12.827 1.00 1.34 C ATOM 1012 O GLU A 66 69.905 7.112 13.806 1.00 1.62 O ATOM 1013 CB GLU A 66 70.747 4.311 13.045 1.00 1.74 C ATOM 1014 CG GLU A 66 70.546 2.849 13.449 1.00 1.95 C ATOM 1015 CD GLU A 66 70.178 2.775 14.931 1.00 2.73 C ATOM 1016 OE1 GLU A 66 70.953 3.261 15.739 1.00 3.39 O ATOM 1017 OE2 GLU A 66 69.128 2.234 15.235 1.00 3.12 O ATOM 0 H GLU A 66 69.579 4.526 10.772 1.00 1.15 H new ATOM 0 HA GLU A 66 68.696 4.737 13.661 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.327 4.369 12.124 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.315 4.837 13.812 1.00 1.74 H new ATOM 0 HG2 GLU A 66 69.758 2.399 12.845 1.00 1.95 H new ATOM 0 HG3 GLU A 66 71.457 2.280 13.261 1.00 1.95 H new ATOM 1024 N ASP A 67 69.228 7.121 11.719 1.00 1.42 N ATOM 1025 CA ASP A 67 69.344 8.606 11.644 1.00 1.67 C ATOM 1026 C ASP A 67 68.202 9.260 12.425 1.00 1.70 C ATOM 1027 O ASP A 67 68.288 10.402 12.830 1.00 2.12 O ATOM 1028 CB ASP A 67 69.237 8.939 10.155 1.00 2.50 C ATOM 1029 CG ASP A 67 67.936 8.363 9.596 1.00 3.17 C ATOM 1030 OD1 ASP A 67 67.231 7.707 10.347 1.00 3.45 O ATOM 1031 OD2 ASP A 67 67.666 8.586 8.428 1.00 3.83 O ATOM 0 H ASP A 67 68.909 6.666 10.864 1.00 1.42 H new ATOM 0 HA ASP A 67 70.276 8.972 12.075 1.00 1.67 H new ATOM 0 HB2 ASP A 67 69.261 10.019 10.010 1.00 2.50 H new ATOM 0 HB3 ASP A 67 70.091 8.527 9.617 1.00 2.50 H new ATOM 1036 N GLY A 68 67.133 8.542 12.640 1.00 1.77 N ATOM 1037 CA GLY A 68 65.986 9.119 13.396 1.00 2.43 C ATOM 1038 C GLY A 68 65.076 9.889 12.437 1.00 2.01 C ATOM 1039 O GLY A 68 64.320 10.751 12.841 1.00 2.65 O ATOM 0 H GLY A 68 67.005 7.581 12.324 1.00 1.77 H new ATOM 0 HA2 GLY A 68 65.424 8.324 13.887 1.00 2.43 H new ATOM 0 HA3 GLY A 68 66.351 9.783 14.180 1.00 2.43 H new ATOM 1043 N SER A 69 65.141 9.585 11.171 1.00 1.59 N ATOM 1044 CA SER A 69 64.279 10.301 10.187 1.00 1.99 C ATOM 1045 C SER A 69 62.983 9.520 9.951 1.00 1.42 C ATOM 1046 O SER A 69 61.896 10.022 10.158 1.00 1.97 O ATOM 1047 CB SER A 69 65.107 10.362 8.906 1.00 2.89 C ATOM 1048 OG SER A 69 65.176 9.063 8.329 1.00 3.53 O ATOM 0 H SER A 69 65.753 8.872 10.774 1.00 1.59 H new ATOM 0 HA SER A 69 63.993 11.293 10.535 1.00 1.99 H new ATOM 0 HB2 SER A 69 64.658 11.062 8.202 1.00 2.89 H new ATOM 0 HB3 SER A 69 66.110 10.729 9.124 1.00 2.89 H new ATOM 0 HG SER A 69 66.077 8.910 7.974 1.00 3.53 H new ATOM 1054 N GLY A 70 63.091 8.293 9.519 1.00 1.23 N ATOM 1055 CA GLY A 70 61.868 7.480 9.269 1.00 1.51 C ATOM 1056 C GLY A 70 61.822 7.071 7.795 1.00 1.28 C ATOM 1057 O GLY A 70 61.063 6.207 7.404 1.00 1.42 O ATOM 0 H GLY A 70 63.974 7.819 9.329 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.871 6.594 9.904 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.978 8.054 9.527 1.00 1.51 H new ATOM 1061 N THR A 71 62.630 7.687 6.974 1.00 1.12 N ATOM 1062 CA THR A 71 62.634 7.334 5.526 1.00 0.98 C ATOM 1063 C THR A 71 63.938 6.622 5.159 1.00 0.88 C ATOM 1064 O THR A 71 64.855 6.539 5.952 1.00 0.92 O ATOM 1065 CB THR A 71 62.527 8.671 4.793 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.462 9.587 5.346 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.111 9.228 4.947 1.00 1.34 C ATOM 0 H THR A 71 63.287 8.419 7.244 1.00 1.12 H new ATOM 0 HA THR A 71 61.820 6.659 5.263 1.00 0.98 H new ATOM 0 HB THR A 71 62.743 8.525 3.735 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.814 10.163 4.636 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.036 10.181 4.424 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.395 8.524 4.523 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.891 9.376 6.004 1.00 1.34 H new ATOM 1075 N VAL A 72 64.027 6.104 3.965 1.00 0.83 N ATOM 1076 CA VAL A 72 65.272 5.394 3.552 1.00 0.76 C ATOM 1077 C VAL A 72 66.093 6.278 2.610 1.00 0.68 C ATOM 1078 O VAL A 72 65.716 6.516 1.479 1.00 0.72 O ATOM 1079 CB VAL A 72 64.800 4.129 2.828 1.00 0.79 C ATOM 1080 CG1 VAL A 72 65.926 3.100 2.830 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.579 3.540 3.542 1.00 1.02 C ATOM 0 H VAL A 72 63.293 6.141 3.258 1.00 0.83 H new ATOM 0 HA VAL A 72 65.909 5.155 4.404 1.00 0.76 H new ATOM 0 HB VAL A 72 64.528 4.383 1.804 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.595 2.198 2.316 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.796 3.511 2.318 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.193 2.855 3.858 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.251 2.641 3.020 1.00 1.02 H new ATOM 0 HG22 VAL A 72 63.845 3.287 4.568 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.772 4.272 3.546 1.00 1.02 H new ATOM 1091 N ASP A 73 67.214 6.767 3.065 1.00 0.72 N ATOM 1092 CA ASP A 73 68.059 7.634 2.196 1.00 0.76 C ATOM 1093 C ASP A 73 69.044 6.779 1.395 1.00 0.83 C ATOM 1094 O ASP A 73 69.123 5.579 1.570 1.00 1.49 O ATOM 1095 CB ASP A 73 68.810 8.553 3.162 1.00 0.98 C ATOM 1096 CG ASP A 73 67.828 9.536 3.801 1.00 1.30 C ATOM 1097 OD1 ASP A 73 66.941 9.082 4.507 1.00 1.99 O ATOM 1098 OD2 ASP A 73 67.978 10.725 3.575 1.00 1.89 O ATOM 0 H ASP A 73 67.582 6.603 4.002 1.00 0.72 H new ATOM 0 HA ASP A 73 67.467 8.197 1.475 1.00 0.76 H new ATOM 0 HB2 ASP A 73 69.303 7.962 3.934 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.591 9.097 2.630 1.00 0.98 H new ATOM 1103 N PHE A 74 69.797 7.385 0.518 1.00 0.67 N ATOM 1104 CA PHE A 74 70.776 6.604 -0.292 1.00 0.64 C ATOM 1105 C PHE A 74 71.799 5.927 0.625 1.00 0.73 C ATOM 1106 O PHE A 74 72.420 4.947 0.262 1.00 0.87 O ATOM 1107 CB PHE A 74 71.460 7.635 -1.190 1.00 0.79 C ATOM 1108 CG PHE A 74 72.129 6.931 -2.348 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.413 6.687 -3.526 1.00 1.33 C ATOM 1110 CD2 PHE A 74 73.464 6.523 -2.244 1.00 1.68 C ATOM 1111 CE1 PHE A 74 72.031 6.036 -4.599 1.00 1.45 C ATOM 1112 CE2 PHE A 74 74.083 5.871 -3.318 1.00 1.78 C ATOM 1113 CZ PHE A 74 73.366 5.629 -4.495 1.00 1.20 C ATOM 0 H PHE A 74 69.777 8.387 0.327 1.00 0.67 H new ATOM 0 HA PHE A 74 70.297 5.815 -0.871 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.728 8.352 -1.561 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.197 8.199 -0.618 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.383 7.002 -3.606 1.00 1.33 H new ATOM 0 HD2 PHE A 74 74.017 6.711 -1.335 1.00 1.68 H new ATOM 0 HE1 PHE A 74 71.478 5.848 -5.507 1.00 1.45 H new ATOM 0 HE2 PHE A 74 75.113 5.555 -3.238 1.00 1.78 H new ATOM 0 HZ PHE A 74 73.843 5.128 -5.324 1.00 1.20 H new ATOM 1123 N ASP A 75 71.979 6.442 1.810 1.00 0.94 N ATOM 1124 CA ASP A 75 72.962 5.830 2.749 1.00 1.11 C ATOM 1125 C ASP A 75 72.331 4.634 3.468 1.00 0.90 C ATOM 1126 O ASP A 75 72.925 3.579 3.576 1.00 0.94 O ATOM 1127 CB ASP A 75 73.300 6.938 3.746 1.00 1.45 C ATOM 1128 CG ASP A 75 74.727 7.430 3.497 1.00 2.16 C ATOM 1129 OD1 ASP A 75 75.596 6.595 3.313 1.00 2.66 O ATOM 1130 OD2 ASP A 75 74.926 8.634 3.495 1.00 2.78 O ATOM 0 H ASP A 75 71.488 7.261 2.169 1.00 0.94 H new ATOM 0 HA ASP A 75 73.849 5.460 2.236 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.596 7.763 3.641 1.00 1.45 H new ATOM 0 HB3 ASP A 75 73.205 6.566 4.766 1.00 1.45 H new ATOM 1135 N GLU A 76 71.132 4.790 3.958 1.00 0.81 N ATOM 1136 CA GLU A 76 70.462 3.663 4.668 1.00 0.76 C ATOM 1137 C GLU A 76 69.815 2.711 3.658 1.00 0.62 C ATOM 1138 O GLU A 76 69.745 1.517 3.872 1.00 0.61 O ATOM 1139 CB GLU A 76 69.396 4.324 5.543 1.00 0.93 C ATOM 1140 CG GLU A 76 70.071 5.248 6.558 1.00 1.09 C ATOM 1141 CD GLU A 76 69.026 6.182 7.170 1.00 1.59 C ATOM 1142 OE1 GLU A 76 68.225 6.715 6.420 1.00 1.93 O ATOM 1143 OE2 GLU A 76 69.045 6.351 8.379 1.00 2.25 O ATOM 0 H GLU A 76 70.587 5.650 3.898 1.00 0.81 H new ATOM 0 HA GLU A 76 71.162 3.071 5.257 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.702 4.892 4.923 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.812 3.563 6.060 1.00 0.93 H new ATOM 0 HG2 GLU A 76 70.550 4.659 7.340 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.854 5.830 6.072 1.00 1.09 H new ATOM 1150 N PHE A 77 69.341 3.229 2.559 1.00 0.59 N ATOM 1151 CA PHE A 77 68.700 2.354 1.535 1.00 0.57 C ATOM 1152 C PHE A 77 69.632 1.195 1.173 1.00 0.59 C ATOM 1153 O PHE A 77 69.244 0.044 1.198 1.00 0.71 O ATOM 1154 CB PHE A 77 68.476 3.261 0.323 1.00 0.62 C ATOM 1155 CG PHE A 77 68.165 2.416 -0.888 1.00 0.72 C ATOM 1156 CD1 PHE A 77 67.201 1.405 -0.806 1.00 1.42 C ATOM 1157 CD2 PHE A 77 68.840 2.643 -2.093 1.00 1.51 C ATOM 1158 CE1 PHE A 77 66.913 0.619 -1.928 1.00 1.60 C ATOM 1159 CE2 PHE A 77 68.552 1.858 -3.216 1.00 1.76 C ATOM 1160 CZ PHE A 77 67.588 0.846 -3.133 1.00 1.37 C ATOM 0 H PHE A 77 69.369 4.221 2.325 1.00 0.59 H new ATOM 0 HA PHE A 77 67.769 1.914 1.892 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.655 3.951 0.519 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.364 3.866 0.139 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.679 1.231 0.123 1.00 1.42 H new ATOM 0 HD2 PHE A 77 69.583 3.424 -2.157 1.00 1.51 H new ATOM 0 HE1 PHE A 77 66.170 -0.162 -1.864 1.00 1.60 H new ATOM 0 HE2 PHE A 77 69.073 2.033 -4.146 1.00 1.76 H new ATOM 0 HZ PHE A 77 67.365 0.240 -3.999 1.00 1.37 H new ATOM 1170 N LEU A 78 70.858 1.488 0.835 1.00 0.57 N ATOM 1171 CA LEU A 78 71.810 0.401 0.472 1.00 0.62 C ATOM 1172 C LEU A 78 72.038 -0.520 1.673 1.00 0.61 C ATOM 1173 O LEU A 78 72.094 -1.727 1.540 1.00 0.68 O ATOM 1174 CB LEU A 78 73.105 1.118 0.088 1.00 0.66 C ATOM 1175 CG LEU A 78 72.990 1.650 -1.342 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.083 2.692 -1.589 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.156 0.496 -2.332 1.00 1.34 C ATOM 0 H LEU A 78 71.241 2.432 0.795 1.00 0.57 H new ATOM 0 HA LEU A 78 71.437 -0.223 -0.340 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.297 1.939 0.778 1.00 0.66 H new ATOM 0 HB3 LEU A 78 73.949 0.433 0.166 1.00 0.66 H new ATOM 0 HG LEU A 78 72.011 2.109 -1.479 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.001 3.071 -2.608 1.00 1.10 H new ATOM 0 HD12 LEU A 78 73.966 3.516 -0.885 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.062 2.233 -1.451 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.074 0.876 -3.350 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.135 0.036 -2.194 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.378 -0.247 -2.158 1.00 1.34 H new ATOM 1189 N VAL A 79 72.167 0.037 2.847 1.00 0.64 N ATOM 1190 CA VAL A 79 72.386 -0.812 4.051 1.00 0.68 C ATOM 1191 C VAL A 79 71.304 -1.893 4.128 1.00 0.78 C ATOM 1192 O VAL A 79 71.587 -3.056 4.334 1.00 0.92 O ATOM 1193 CB VAL A 79 72.273 0.143 5.238 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.522 -0.627 6.536 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.317 1.255 5.098 1.00 0.91 C ATOM 0 H VAL A 79 72.130 1.041 3.023 1.00 0.64 H new ATOM 0 HA VAL A 79 73.350 -1.320 4.031 1.00 0.68 H new ATOM 0 HB VAL A 79 71.275 0.580 5.260 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.442 0.053 7.384 1.00 1.15 H new ATOM 0 HG12 VAL A 79 71.781 -1.421 6.636 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.521 -1.063 6.514 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.238 1.937 5.944 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.315 0.817 5.078 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.143 1.803 4.172 1.00 0.91 H new ATOM 1205 N MET A 80 70.065 -1.519 3.958 1.00 0.82 N ATOM 1206 CA MET A 80 68.969 -2.527 4.015 1.00 0.93 C ATOM 1207 C MET A 80 69.242 -3.647 3.009 1.00 0.92 C ATOM 1208 O MET A 80 68.971 -4.804 3.260 1.00 0.99 O ATOM 1209 CB MET A 80 67.703 -1.760 3.636 1.00 1.04 C ATOM 1210 CG MET A 80 66.695 -1.837 4.783 1.00 1.05 C ATOM 1211 SD MET A 80 65.627 -3.281 4.552 1.00 1.64 S ATOM 1212 CE MET A 80 64.794 -2.714 3.049 1.00 1.27 C ATOM 0 H MET A 80 69.765 -0.560 3.782 1.00 0.82 H new ATOM 0 HA MET A 80 68.880 -2.992 4.997 1.00 0.93 H new ATOM 0 HB2 MET A 80 67.946 -0.719 3.421 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.269 -2.180 2.728 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.218 -1.907 5.737 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.094 -0.928 4.815 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.717 -2.698 3.214 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.138 -1.710 2.799 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.025 -3.392 2.227 1.00 1.27 H new ATOM 1222 N MET A 81 69.780 -3.309 1.869 1.00 0.86 N ATOM 1223 CA MET A 81 70.077 -4.350 0.845 1.00 0.88 C ATOM 1224 C MET A 81 71.233 -5.233 1.320 1.00 0.90 C ATOM 1225 O MET A 81 71.089 -6.429 1.483 1.00 1.04 O ATOM 1226 CB MET A 81 70.475 -3.570 -0.408 1.00 0.86 C ATOM 1227 CG MET A 81 69.303 -3.548 -1.389 1.00 0.97 C ATOM 1228 SD MET A 81 69.934 -3.377 -3.077 1.00 1.31 S ATOM 1229 CE MET A 81 68.575 -2.372 -3.723 1.00 0.93 C ATOM 0 H MET A 81 70.027 -2.356 1.602 1.00 0.86 H new ATOM 0 HA MET A 81 69.227 -5.007 0.660 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.758 -2.552 -0.141 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.345 -4.031 -0.875 1.00 0.86 H new ATOM 0 HG2 MET A 81 68.721 -4.465 -1.298 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.633 -2.721 -1.154 1.00 0.97 H new ATOM 0 HE1 MET A 81 67.997 -2.958 -4.438 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.929 -2.063 -2.901 1.00 0.93 H new ATOM 0 HE3 MET A 81 68.979 -1.489 -4.219 1.00 0.93 H new ATOM 1239 N VAL A 82 72.377 -4.649 1.547 1.00 0.81 N ATOM 1240 CA VAL A 82 73.544 -5.448 2.018 1.00 0.87 C ATOM 1241 C VAL A 82 73.138 -6.316 3.212 1.00 0.93 C ATOM 1242 O VAL A 82 73.735 -7.338 3.481 1.00 1.06 O ATOM 1243 CB VAL A 82 74.587 -4.412 2.437 1.00 0.86 C ATOM 1244 CG1 VAL A 82 73.963 -3.432 3.430 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.769 -5.116 3.102 1.00 1.38 C ATOM 0 H VAL A 82 72.555 -3.652 1.427 1.00 0.81 H new ATOM 0 HA VAL A 82 73.925 -6.121 1.250 1.00 0.87 H new ATOM 0 HB VAL A 82 74.932 -3.871 1.555 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.707 -2.693 3.729 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.118 -2.927 2.961 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.618 -3.976 4.310 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.512 -4.376 3.400 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.422 -5.657 3.982 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.217 -5.817 2.398 1.00 1.38 H new ATOM 1255 N ARG A 83 72.125 -5.913 3.930 1.00 0.92 N ATOM 1256 CA ARG A 83 71.680 -6.714 5.106 1.00 1.06 C ATOM 1257 C ARG A 83 71.109 -8.056 4.642 1.00 1.17 C ATOM 1258 O ARG A 83 71.584 -9.109 5.021 1.00 1.35 O ATOM 1259 CB ARG A 83 70.591 -5.871 5.772 1.00 1.12 C ATOM 1260 CG ARG A 83 71.220 -4.966 6.833 1.00 1.21 C ATOM 1261 CD ARG A 83 70.156 -4.563 7.859 1.00 1.42 C ATOM 1262 NE ARG A 83 69.752 -5.837 8.517 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.606 -6.485 9.262 1.00 1.90 C ATOM 1264 NH1 ARG A 83 70.740 -6.173 10.524 1.00 1.93 N ATOM 1265 NH2 ARG A 83 71.325 -7.444 8.747 1.00 2.73 N ATOM 0 H ARG A 83 71.587 -5.065 3.753 1.00 0.92 H new ATOM 0 HA ARG A 83 72.499 -6.934 5.790 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.075 -5.268 5.024 1.00 1.12 H new ATOM 0 HB3 ARG A 83 69.844 -6.519 6.229 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.040 -5.485 7.329 1.00 1.21 H new ATOM 0 HG3 ARG A 83 71.643 -4.078 6.364 1.00 1.21 H new ATOM 0 HD2 ARG A 83 70.556 -3.854 8.584 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.306 -4.081 7.377 1.00 1.42 H new ATOM 0 HE ARG A 83 68.809 -6.203 8.386 1.00 1.54 H new ATOM 0 HH11 ARG A 83 70.177 -5.423 10.927 1.00 1.93 H new ATOM 0 HH12 ARG A 83 71.407 -6.679 11.106 1.00 1.93 H new ATOM 0 HH21 ARG A 83 71.220 -7.688 7.762 1.00 2.73 H new ATOM 0 HH22 ARG A 83 71.992 -7.950 9.329 1.00 2.73 H new ATOM 1279 N CYS A 84 70.092 -8.027 3.826 1.00 1.21 N ATOM 1280 CA CYS A 84 69.489 -9.301 3.340 1.00 1.46 C ATOM 1281 C CYS A 84 70.181 -9.762 2.056 1.00 1.52 C ATOM 1282 O CYS A 84 69.834 -10.776 1.482 1.00 1.97 O ATOM 1283 CB CYS A 84 68.023 -8.967 3.068 1.00 1.72 C ATOM 1284 SG CYS A 84 66.996 -10.408 3.445 1.00 2.58 S ATOM 0 H CYS A 84 69.652 -7.177 3.474 1.00 1.21 H new ATOM 0 HA CYS A 84 69.596 -10.109 4.064 1.00 1.46 H new ATOM 0 HB2 CYS A 84 67.714 -8.117 3.677 1.00 1.72 H new ATOM 0 HB3 CYS A 84 67.892 -8.677 2.026 1.00 1.72 H new ATOM 0 HG CYS A 84 65.748 -10.124 3.216 1.00 2.58 H new ATOM 1290 N MET A 85 71.155 -9.026 1.598 1.00 1.31 N ATOM 1291 CA MET A 85 71.866 -9.425 0.351 1.00 1.51 C ATOM 1292 C MET A 85 72.939 -10.469 0.664 1.00 1.66 C ATOM 1293 O MET A 85 73.095 -10.893 1.792 1.00 2.46 O ATOM 1294 CB MET A 85 72.507 -8.138 -0.169 1.00 1.47 C ATOM 1295 CG MET A 85 71.538 -7.436 -1.121 1.00 1.57 C ATOM 1296 SD MET A 85 72.361 -7.133 -2.704 1.00 1.89 S ATOM 1297 CE MET A 85 73.416 -5.770 -2.155 1.00 1.57 C ATOM 0 H MET A 85 71.489 -8.166 2.033 1.00 1.31 H new ATOM 0 HA MET A 85 71.194 -9.871 -0.382 1.00 1.51 H new ATOM 0 HB2 MET A 85 72.756 -7.481 0.664 1.00 1.47 H new ATOM 0 HB3 MET A 85 73.440 -8.366 -0.685 1.00 1.47 H new ATOM 0 HG2 MET A 85 70.651 -8.051 -1.272 1.00 1.57 H new ATOM 0 HG3 MET A 85 71.203 -6.494 -0.687 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.227 -4.892 -2.772 1.00 1.57 H new ATOM 0 HE2 MET A 85 73.195 -5.536 -1.114 1.00 1.57 H new ATOM 0 HE3 MET A 85 74.463 -6.060 -2.248 1.00 1.57 H new