USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=16 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 69 SER OG : rot -114:sc= 0.95 USER MOD Set 1.2: A 71 THR OG1 : rot 30:sc= 0.0982 USER MOD Set 2.1: A 45 MET CE :methyl -170:sc= -0.345 (180deg=0) USER MOD Set 2.2: A 50 GLN : amide:sc= -0.809 K(o=-2.3,f=-9.5!) USER MOD Set 2.3: A 81 MET CE :methyl -167:sc= -1.13 (180deg=-1.66) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.191) USER MOD Single : A 11 GLN : amide:sc= -8.53! C(o=-8.5!,f=-13!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.33 USER MOD Single : A 16 GLN : amide:sc= -0.15 K(o=-0.15,f=-1.2) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.219 K(o=-0.22,f=-3.1!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 19:sc= 0.463 USER MOD Single : A 37 SER OG : rot 180:sc= -1.96! USER MOD Single : A 38 THR OG1 : rot 180:sc= -2.53! 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 -118:sc= -1.26 (180deg=-2.53!) USER MOD Single : A 51 ASN : amide:sc= -0.285 K(o=-0.28,f=-3.1!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.114 USER MOD Single : A 58 GLN : amide:sc= -5.03! C(o=-5!,f=-3.9!) USER MOD Single : A 60 MET CE :methyl -118:sc= -0.0741 (180deg=-0.681) USER MOD Single : A 80 MET CE :methyl -168:sc= -2.82 (180deg=-2.95) USER MOD Single : A 84 CYS SG : rot -24:sc= 0.447 USER MOD Single : A 85 MET CE :methyl -172:sc= 0 (180deg=-0.07) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 79.081 -3.263 8.872 1.00 1.29 N ATOM 64 CA TYR A 5 78.143 -2.720 7.850 1.00 1.15 C ATOM 65 C TYR A 5 78.793 -1.538 7.127 1.00 1.04 C ATOM 66 O TYR A 5 78.472 -1.238 5.994 1.00 1.02 O ATOM 67 CB TYR A 5 76.915 -2.264 8.639 1.00 1.16 C ATOM 68 CG TYR A 5 76.025 -3.452 8.912 1.00 1.39 C ATOM 69 CD1 TYR A 5 76.359 -4.359 9.924 1.00 1.89 C ATOM 70 CD2 TYR A 5 74.864 -3.648 8.152 1.00 1.97 C ATOM 71 CE1 TYR A 5 75.535 -5.461 10.177 1.00 2.12 C ATOM 72 CE2 TYR A 5 74.039 -4.750 8.406 1.00 2.21 C ATOM 73 CZ TYR A 5 74.374 -5.657 9.419 1.00 1.97 C ATOM 74 OH TYR A 5 73.562 -6.745 9.669 1.00 2.28 O ATOM 0 HA TYR A 5 77.881 -3.456 7.090 1.00 1.15 H new ATOM 0 HB2 TYR A 5 77.223 -1.803 9.578 1.00 1.16 H new ATOM 0 HB3 TYR A 5 76.368 -1.507 8.076 1.00 1.16 H new ATOM 0 HD1 TYR A 5 77.253 -4.208 10.510 1.00 1.89 H new ATOM 0 HD2 TYR A 5 74.606 -2.949 7.370 1.00 1.97 H new ATOM 0 HE1 TYR A 5 75.795 -6.161 10.957 1.00 2.12 H new ATOM 0 HE2 TYR A 5 73.144 -4.901 7.821 1.00 2.21 H new ATOM 0 HH TYR A 5 72.798 -6.731 9.055 1.00 2.28 H new ATOM 84 N LYS A 6 79.708 -0.869 7.772 1.00 1.08 N ATOM 85 CA LYS A 6 80.385 0.288 7.121 1.00 1.15 C ATOM 86 C LYS A 6 81.209 -0.199 5.927 1.00 1.34 C ATOM 87 O LYS A 6 81.184 0.386 4.863 1.00 1.48 O ATOM 88 CB LYS A 6 81.297 0.874 8.199 1.00 1.28 C ATOM 89 CG LYS A 6 80.599 2.054 8.877 1.00 1.93 C ATOM 90 CD LYS A 6 80.872 3.334 8.085 1.00 2.17 C ATOM 91 CE LYS A 6 81.251 4.460 9.050 1.00 3.13 C ATOM 92 NZ LYS A 6 80.000 4.762 9.798 1.00 3.45 N ATOM 0 H LYS A 6 80.017 -1.073 8.722 1.00 1.08 H new ATOM 0 HA LYS A 6 79.678 1.027 6.745 1.00 1.15 H new ATOM 0 HB2 LYS A 6 81.541 0.110 8.937 1.00 1.28 H new ATOM 0 HB3 LYS A 6 82.237 1.201 7.755 1.00 1.28 H new ATOM 0 HG2 LYS A 6 79.526 1.871 8.934 1.00 1.93 H new ATOM 0 HG3 LYS A 6 80.958 2.163 9.900 1.00 1.93 H new ATOM 0 HD2 LYS A 6 81.677 3.167 7.370 1.00 2.17 H new ATOM 0 HD3 LYS A 6 79.989 3.614 7.511 1.00 2.17 H new ATOM 0 HE2 LYS A 6 82.049 4.150 9.724 1.00 3.13 H new ATOM 0 HE3 LYS A 6 81.611 5.337 8.512 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 80.100 5.674 10.288 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 79.202 4.811 9.133 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 79.823 4.012 10.496 1.00 3.45 H new ATOM 106 N ALA A 7 81.934 -1.271 6.095 1.00 1.45 N ATOM 107 CA ALA A 7 82.753 -1.800 4.969 1.00 1.74 C ATOM 108 C ALA A 7 81.850 -2.514 3.962 1.00 1.74 C ATOM 109 O ALA A 7 82.264 -2.852 2.870 1.00 1.92 O ATOM 110 CB ALA A 7 83.727 -2.787 5.614 1.00 1.95 C ATOM 0 H ALA A 7 81.994 -1.803 6.963 1.00 1.45 H new ATOM 0 HA ALA A 7 83.277 -1.012 4.428 1.00 1.74 H new ATOM 0 HB1 ALA A 7 84.367 -3.221 4.846 1.00 1.95 H new ATOM 0 HB2 ALA A 7 84.342 -2.265 6.347 1.00 1.95 H new ATOM 0 HB3 ALA A 7 83.167 -3.580 6.110 1.00 1.95 H new ATOM 116 N ALA A 8 80.616 -2.742 4.320 1.00 1.60 N ATOM 117 CA ALA A 8 79.681 -3.429 3.383 1.00 1.68 C ATOM 118 C ALA A 8 79.073 -2.412 2.415 1.00 1.49 C ATOM 119 O ALA A 8 78.764 -2.726 1.283 1.00 1.62 O ATOM 120 CB ALA A 8 78.600 -4.039 4.275 1.00 1.71 C ATOM 0 H ALA A 8 80.214 -2.482 5.221 1.00 1.60 H new ATOM 0 HA ALA A 8 80.179 -4.187 2.779 1.00 1.68 H new ATOM 0 HB1 ALA A 8 77.872 -4.564 3.657 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.057 -4.741 4.972 1.00 1.71 H new ATOM 0 HB3 ALA A 8 78.099 -3.248 4.833 1.00 1.71 H new ATOM 126 N VAL A 9 78.900 -1.193 2.851 1.00 1.25 N ATOM 127 CA VAL A 9 78.316 -0.157 1.952 1.00 1.20 C ATOM 128 C VAL A 9 79.372 0.332 0.958 1.00 1.40 C ATOM 129 O VAL A 9 79.084 0.582 -0.196 1.00 1.41 O ATOM 130 CB VAL A 9 77.886 0.981 2.879 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.232 2.090 2.051 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.882 0.453 3.906 1.00 1.52 C ATOM 0 H VAL A 9 79.137 -0.871 3.789 1.00 1.25 H new ATOM 0 HA VAL A 9 77.480 -0.542 1.368 1.00 1.20 H new ATOM 0 HB VAL A 9 78.759 1.378 3.397 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.925 2.902 2.709 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.946 2.467 1.319 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.359 1.692 1.534 1.00 1.83 H new ATOM 0 HG21 VAL A 9 76.576 1.265 4.566 1.00 1.52 H new ATOM 0 HG22 VAL A 9 76.008 0.056 3.390 1.00 1.52 H new ATOM 0 HG23 VAL A 9 77.346 -0.338 4.495 1.00 1.52 H new ATOM 142 N GLU A 10 80.594 0.470 1.397 1.00 1.64 N ATOM 143 CA GLU A 10 81.669 0.942 0.477 1.00 1.94 C ATOM 144 C GLU A 10 82.147 -0.209 -0.412 1.00 1.97 C ATOM 145 O GLU A 10 82.653 0.002 -1.498 1.00 2.19 O ATOM 146 CB GLU A 10 82.797 1.413 1.397 1.00 2.23 C ATOM 147 CG GLU A 10 83.125 2.876 1.095 1.00 2.75 C ATOM 148 CD GLU A 10 84.172 3.381 2.090 1.00 3.11 C ATOM 149 OE1 GLU A 10 85.318 2.983 1.966 1.00 3.61 O ATOM 150 OE2 GLU A 10 83.808 4.155 2.960 1.00 3.35 O ATOM 0 H GLU A 10 80.894 0.276 2.352 1.00 1.64 H new ATOM 0 HA GLU A 10 81.326 1.735 -0.188 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.499 1.304 2.440 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.682 0.793 1.251 1.00 2.23 H new ATOM 0 HG2 GLU A 10 83.500 2.973 0.076 1.00 2.75 H new ATOM 0 HG3 GLU A 10 82.222 3.483 1.161 1.00 2.75 H new ATOM 157 N GLN A 11 81.991 -1.423 0.038 1.00 1.87 N ATOM 158 CA GLN A 11 82.435 -2.587 -0.782 1.00 2.00 C ATOM 159 C GLN A 11 81.539 -2.735 -2.014 1.00 1.46 C ATOM 160 O GLN A 11 81.835 -3.486 -2.922 1.00 1.69 O ATOM 161 CB GLN A 11 82.288 -3.797 0.140 1.00 2.54 C ATOM 162 CG GLN A 11 83.661 -4.196 0.684 1.00 3.27 C ATOM 163 CD GLN A 11 84.326 -2.980 1.332 1.00 3.83 C ATOM 164 OE1 GLN A 11 84.450 -1.939 0.717 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.763 -3.068 2.559 1.00 3.95 N ATOM 0 H GLN A 11 81.575 -1.660 0.939 1.00 1.87 H new ATOM 0 HA GLN A 11 83.457 -2.474 -1.145 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.614 -3.560 0.963 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.845 -4.631 -0.405 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.556 -4.998 1.414 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.286 -4.579 -0.122 1.00 3.27 H new ATOM 0 HE21 GLN A 11 84.659 -3.941 3.076 1.00 3.95 H new ATOM 0 HE22 GLN A 11 85.208 -2.264 3.001 1.00 3.95 H new ATOM 174 N LEU A 12 80.448 -2.020 -2.053 1.00 1.14 N ATOM 175 CA LEU A 12 79.534 -2.116 -3.227 1.00 1.23 C ATOM 176 C LEU A 12 80.268 -1.693 -4.502 1.00 1.75 C ATOM 177 O LEU A 12 80.923 -0.671 -4.542 1.00 2.52 O ATOM 178 CB LEU A 12 78.392 -1.148 -2.916 1.00 1.10 C ATOM 179 CG LEU A 12 77.320 -1.868 -2.096 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.523 -0.845 -1.285 1.00 1.74 C ATOM 181 CD2 LEU A 12 76.376 -2.614 -3.040 1.00 1.62 C ATOM 0 H LEU A 12 80.150 -1.373 -1.323 1.00 1.14 H new ATOM 0 HA LEU A 12 79.174 -3.131 -3.392 1.00 1.23 H new ATOM 0 HB2 LEU A 12 78.771 -0.288 -2.364 1.00 1.10 H new ATOM 0 HB3 LEU A 12 77.962 -0.767 -3.842 1.00 1.10 H new ATOM 0 HG LEU A 12 77.796 -2.577 -1.418 1.00 1.16 H new ATOM 0 HD11 LEU A 12 75.759 -1.359 -0.701 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.195 -0.310 -0.613 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.046 -0.136 -1.962 1.00 1.74 H new ATOM 0 HD21 LEU A 12 75.611 -3.128 -2.458 1.00 1.62 H new ATOM 0 HD22 LEU A 12 75.901 -1.903 -3.716 1.00 1.62 H new ATOM 0 HD23 LEU A 12 76.942 -3.343 -3.619 1.00 1.62 H new ATOM 193 N THR A 13 80.165 -2.472 -5.544 1.00 1.74 N ATOM 194 CA THR A 13 80.860 -2.114 -6.813 1.00 2.37 C ATOM 195 C THR A 13 80.447 -0.709 -7.265 1.00 2.28 C ATOM 196 O THR A 13 79.401 -0.212 -6.899 1.00 1.84 O ATOM 197 CB THR A 13 80.396 -3.160 -7.828 1.00 2.87 C ATOM 198 OG1 THR A 13 79.070 -3.562 -7.518 1.00 2.80 O ATOM 199 CG2 THR A 13 81.326 -4.374 -7.770 1.00 3.47 C ATOM 0 H THR A 13 79.630 -3.340 -5.572 1.00 1.74 H new ATOM 0 HA THR A 13 81.944 -2.106 -6.701 1.00 2.37 H new ATOM 0 HB THR A 13 80.421 -2.732 -8.830 1.00 2.87 H new ATOM 0 HG1 THR A 13 78.770 -4.231 -8.168 1.00 2.80 H new ATOM 0 HG21 THR A 13 80.996 -5.120 -8.493 1.00 3.47 H new ATOM 0 HG22 THR A 13 82.344 -4.064 -8.007 1.00 3.47 H new ATOM 0 HG23 THR A 13 81.301 -4.804 -6.769 1.00 3.47 H new ATOM 207 N GLU A 14 81.262 -0.067 -8.057 1.00 2.79 N ATOM 208 CA GLU A 14 80.915 1.304 -8.531 1.00 2.85 C ATOM 209 C GLU A 14 79.632 1.266 -9.363 1.00 2.54 C ATOM 210 O GLU A 14 78.644 1.889 -9.027 1.00 2.21 O ATOM 211 CB GLU A 14 82.102 1.739 -9.392 1.00 3.57 C ATOM 212 CG GLU A 14 82.780 2.953 -8.754 1.00 3.91 C ATOM 213 CD GLU A 14 82.207 4.235 -9.361 1.00 4.24 C ATOM 214 OE1 GLU A 14 81.068 4.552 -9.060 1.00 4.48 O ATOM 215 OE2 GLU A 14 82.917 4.878 -10.117 1.00 4.66 O ATOM 0 H GLU A 14 82.152 -0.432 -8.396 1.00 2.79 H new ATOM 0 HA GLU A 14 80.737 1.994 -7.706 1.00 2.85 H new ATOM 0 HB2 GLU A 14 82.815 0.920 -9.487 1.00 3.57 H new ATOM 0 HB3 GLU A 14 81.763 1.986 -10.398 1.00 3.57 H new ATOM 0 HG2 GLU A 14 82.622 2.946 -7.676 1.00 3.91 H new ATOM 0 HG3 GLU A 14 83.857 2.910 -8.918 1.00 3.91 H new ATOM 222 N GLU A 15 79.637 0.542 -10.449 1.00 2.73 N ATOM 223 CA GLU A 15 78.415 0.466 -11.298 1.00 2.59 C ATOM 224 C GLU A 15 77.175 0.289 -10.420 1.00 2.19 C ATOM 225 O GLU A 15 76.103 0.765 -10.738 1.00 2.08 O ATOM 226 CB GLU A 15 78.622 -0.760 -12.186 1.00 3.01 C ATOM 227 CG GLU A 15 78.942 -1.975 -11.312 1.00 3.67 C ATOM 228 CD GLU A 15 79.347 -3.152 -12.202 1.00 4.32 C ATOM 229 OE1 GLU A 15 79.265 -3.010 -13.411 1.00 4.98 O ATOM 230 OE2 GLU A 15 79.731 -4.175 -11.660 1.00 4.51 O ATOM 0 H GLU A 15 80.434 0.001 -10.784 1.00 2.73 H new ATOM 0 HA GLU A 15 78.264 1.372 -11.886 1.00 2.59 H new ATOM 0 HB2 GLU A 15 77.726 -0.950 -12.777 1.00 3.01 H new ATOM 0 HB3 GLU A 15 79.435 -0.580 -12.889 1.00 3.01 H new ATOM 0 HG2 GLU A 15 79.748 -1.735 -10.619 1.00 3.67 H new ATOM 0 HG3 GLU A 15 78.073 -2.242 -10.710 1.00 3.67 H new ATOM 237 N GLN A 16 77.314 -0.392 -9.317 1.00 2.04 N ATOM 238 CA GLN A 16 76.143 -0.598 -8.418 1.00 1.73 C ATOM 239 C GLN A 16 75.698 0.740 -7.822 1.00 1.35 C ATOM 240 O GLN A 16 74.662 1.269 -8.171 1.00 1.17 O ATOM 241 CB GLN A 16 76.644 -1.541 -7.324 1.00 1.74 C ATOM 242 CG GLN A 16 75.457 -2.290 -6.720 1.00 2.16 C ATOM 243 CD GLN A 16 75.474 -3.744 -7.198 1.00 2.30 C ATOM 244 OE1 GLN A 16 75.995 -4.042 -8.255 1.00 3.06 O ATOM 245 NE2 GLN A 16 74.921 -4.667 -6.461 1.00 2.19 N ATOM 0 H GLN A 16 78.186 -0.815 -8.999 1.00 2.04 H new ATOM 0 HA GLN A 16 75.282 -1.012 -8.943 1.00 1.73 H new ATOM 0 HB2 GLN A 16 77.362 -2.248 -7.739 1.00 1.74 H new ATOM 0 HB3 GLN A 16 77.164 -0.976 -6.550 1.00 1.74 H new ATOM 0 HG2 GLN A 16 75.506 -2.253 -5.632 1.00 2.16 H new ATOM 0 HG3 GLN A 16 74.523 -1.810 -7.014 1.00 2.16 H new ATOM 0 HE21 GLN A 16 74.484 -4.417 -5.574 1.00 2.19 H new ATOM 0 HE22 GLN A 16 74.926 -5.639 -6.772 1.00 2.19 H new ATOM 254 N LYS A 17 76.475 1.297 -6.931 1.00 1.41 N ATOM 255 CA LYS A 17 76.089 2.604 -6.327 1.00 1.21 C ATOM 256 C LYS A 17 75.792 3.620 -7.432 1.00 1.08 C ATOM 257 O LYS A 17 74.942 4.476 -7.291 1.00 0.97 O ATOM 258 CB LYS A 17 77.306 3.037 -5.508 1.00 1.52 C ATOM 259 CG LYS A 17 77.295 2.315 -4.160 1.00 2.28 C ATOM 260 CD LYS A 17 78.713 2.273 -3.588 1.00 2.64 C ATOM 261 CE LYS A 17 79.119 3.675 -3.132 1.00 2.74 C ATOM 262 NZ LYS A 17 78.632 3.777 -1.728 1.00 2.91 N ATOM 0 H LYS A 17 77.356 0.905 -6.597 1.00 1.41 H new ATOM 0 HA LYS A 17 75.193 2.531 -5.711 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.223 2.806 -6.049 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.290 4.116 -5.355 1.00 1.52 H new ATOM 0 HG2 LYS A 17 76.628 2.828 -3.467 1.00 2.28 H new ATOM 0 HG3 LYS A 17 76.911 1.302 -4.282 1.00 2.28 H new ATOM 0 HD2 LYS A 17 78.758 1.579 -2.749 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.410 1.908 -4.342 1.00 2.64 H new ATOM 0 HE2 LYS A 17 80.199 3.811 -3.186 1.00 2.74 H new ATOM 0 HE3 LYS A 17 78.669 4.442 -3.763 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 78.873 4.713 -1.344 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 77.600 3.650 -1.708 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 79.082 3.039 -1.150 1.00 2.91 H new ATOM 276 N ASN A 18 76.483 3.525 -8.534 1.00 1.19 N ATOM 277 CA ASN A 18 76.238 4.478 -9.653 1.00 1.13 C ATOM 278 C ASN A 18 74.796 4.336 -10.147 1.00 0.92 C ATOM 279 O ASN A 18 74.132 5.309 -10.447 1.00 0.77 O ATOM 280 CB ASN A 18 77.224 4.067 -10.747 1.00 1.38 C ATOM 281 CG ASN A 18 78.410 5.032 -10.754 1.00 1.81 C ATOM 282 OD1 ASN A 18 78.517 5.889 -9.899 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.312 4.930 -11.691 1.00 2.51 N ATOM 0 H ASN A 18 77.207 2.828 -8.708 1.00 1.19 H new ATOM 0 HA ASN A 18 76.376 5.517 -9.355 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.571 3.048 -10.574 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.730 4.075 -11.718 1.00 1.38 H new ATOM 0 HD21 ASN A 18 80.107 5.569 -11.706 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.223 4.211 -12.409 1.00 2.51 H new ATOM 290 N GLU A 19 74.305 3.130 -10.226 1.00 1.02 N ATOM 291 CA GLU A 19 72.904 2.924 -10.693 1.00 0.98 C ATOM 292 C GLU A 19 71.932 3.140 -9.531 1.00 0.83 C ATOM 293 O GLU A 19 70.760 3.390 -9.727 1.00 0.82 O ATOM 294 CB GLU A 19 72.852 1.475 -11.176 1.00 1.25 C ATOM 295 CG GLU A 19 72.674 1.449 -12.695 1.00 1.54 C ATOM 296 CD GLU A 19 71.788 0.266 -13.086 1.00 2.01 C ATOM 297 OE1 GLU A 19 71.328 -0.426 -12.194 1.00 2.48 O ATOM 298 OE2 GLU A 19 71.585 0.071 -14.274 1.00 2.60 O ATOM 0 H GLU A 19 74.813 2.278 -9.988 1.00 1.02 H new ATOM 0 HA GLU A 19 72.622 3.621 -11.482 1.00 0.98 H new ATOM 0 HB2 GLU A 19 73.769 0.955 -10.898 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.028 0.949 -10.694 1.00 1.25 H new ATOM 0 HG2 GLU A 19 72.224 2.382 -13.035 1.00 1.54 H new ATOM 0 HG3 GLU A 19 73.645 1.367 -13.184 1.00 1.54 H new ATOM 305 N PHE A 20 72.413 3.046 -8.321 1.00 0.83 N ATOM 306 CA PHE A 20 71.519 3.250 -7.147 1.00 0.78 C ATOM 307 C PHE A 20 71.105 4.720 -7.054 1.00 0.69 C ATOM 308 O PHE A 20 69.971 5.039 -6.759 1.00 0.74 O ATOM 309 CB PHE A 20 72.359 2.849 -5.933 1.00 0.94 C ATOM 310 CG PHE A 20 72.260 1.356 -5.726 1.00 1.20 C ATOM 311 CD1 PHE A 20 72.264 0.496 -6.831 1.00 2.07 C ATOM 312 CD2 PHE A 20 72.162 0.833 -4.431 1.00 1.96 C ATOM 313 CE1 PHE A 20 72.172 -0.888 -6.640 1.00 2.93 C ATOM 314 CE2 PHE A 20 72.070 -0.551 -4.241 1.00 2.88 C ATOM 315 CZ PHE A 20 72.075 -1.412 -5.345 1.00 3.19 C ATOM 0 H PHE A 20 73.386 2.837 -8.095 1.00 0.83 H new ATOM 0 HA PHE A 20 70.602 2.664 -7.216 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.399 3.138 -6.085 1.00 0.94 H new ATOM 0 HB3 PHE A 20 72.009 3.375 -5.045 1.00 0.94 H new ATOM 0 HD1 PHE A 20 72.338 0.900 -7.830 1.00 2.07 H new ATOM 0 HD2 PHE A 20 72.157 1.497 -3.579 1.00 1.96 H new ATOM 0 HE1 PHE A 20 72.176 -1.552 -7.492 1.00 2.93 H new ATOM 0 HE2 PHE A 20 71.995 -0.955 -3.242 1.00 2.88 H new ATOM 0 HZ PHE A 20 72.004 -2.480 -5.198 1.00 3.19 H new ATOM 325 N LYS A 21 72.017 5.619 -7.311 1.00 0.73 N ATOM 326 CA LYS A 21 71.672 7.068 -7.243 1.00 0.83 C ATOM 327 C LYS A 21 70.539 7.374 -8.224 1.00 0.81 C ATOM 328 O LYS A 21 69.562 8.010 -7.880 1.00 0.97 O ATOM 329 CB LYS A 21 72.951 7.802 -7.652 1.00 1.00 C ATOM 330 CG LYS A 21 72.753 9.309 -7.475 1.00 1.37 C ATOM 331 CD LYS A 21 73.745 9.835 -6.435 1.00 1.81 C ATOM 332 CE LYS A 21 72.985 10.280 -5.183 1.00 2.52 C ATOM 333 NZ LYS A 21 74.030 10.433 -4.134 1.00 3.32 N ATOM 0 H LYS A 21 72.983 5.413 -7.564 1.00 0.73 H new ATOM 0 HA LYS A 21 71.333 7.371 -6.252 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.789 7.461 -7.044 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.197 7.576 -8.690 1.00 1.00 H new ATOM 0 HG2 LYS A 21 72.901 9.820 -8.426 1.00 1.37 H new ATOM 0 HG3 LYS A 21 71.731 9.518 -7.157 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.466 9.058 -6.179 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.310 10.671 -6.847 1.00 1.81 H new ATOM 0 HE2 LYS A 21 72.457 11.218 -5.354 1.00 2.52 H new ATOM 0 HE3 LYS A 21 72.238 9.542 -4.891 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 73.586 10.737 -3.244 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 74.511 9.523 -3.988 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 74.723 11.147 -4.436 1.00 3.32 H new ATOM 347 N ALA A 22 70.657 6.919 -9.440 1.00 0.78 N ATOM 348 CA ALA A 22 69.582 7.176 -10.438 1.00 0.87 C ATOM 349 C ALA A 22 68.249 6.632 -9.917 1.00 0.81 C ATOM 350 O ALA A 22 67.283 7.355 -9.783 1.00 0.83 O ATOM 351 CB ALA A 22 70.017 6.421 -11.694 1.00 0.97 C ATOM 0 H ALA A 22 71.451 6.380 -9.786 1.00 0.78 H new ATOM 0 HA ALA A 22 69.441 8.239 -10.634 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.274 6.562 -12.479 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.980 6.803 -12.033 1.00 0.97 H new ATOM 0 HB3 ALA A 22 70.108 5.359 -11.467 1.00 0.97 H new ATOM 357 N ALA A 23 68.194 5.362 -9.613 1.00 0.80 N ATOM 358 CA ALA A 23 66.927 4.774 -9.094 1.00 0.81 C ATOM 359 C ALA A 23 66.444 5.562 -7.873 1.00 0.74 C ATOM 360 O ALA A 23 65.279 5.884 -7.750 1.00 0.77 O ATOM 361 CB ALA A 23 67.288 3.342 -8.698 1.00 0.89 C ATOM 0 H ALA A 23 68.972 4.708 -9.702 1.00 0.80 H new ATOM 0 HA ALA A 23 66.124 4.803 -9.831 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.404 2.840 -8.305 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.652 2.803 -9.573 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.065 3.361 -7.934 1.00 0.89 H new ATOM 367 N PHE A 24 67.333 5.876 -6.971 1.00 0.71 N ATOM 368 CA PHE A 24 66.929 6.645 -5.758 1.00 0.72 C ATOM 369 C PHE A 24 65.971 7.777 -6.143 1.00 0.71 C ATOM 370 O PHE A 24 64.938 7.964 -5.531 1.00 0.73 O ATOM 371 CB PHE A 24 68.237 7.216 -5.204 1.00 0.82 C ATOM 372 CG PHE A 24 67.982 7.847 -3.857 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.837 7.040 -2.722 1.00 1.81 C ATOM 374 CD2 PHE A 24 67.890 9.238 -3.742 1.00 1.51 C ATOM 375 CE1 PHE A 24 67.602 7.625 -1.473 1.00 2.09 C ATOM 376 CE2 PHE A 24 67.655 9.824 -2.492 1.00 1.88 C ATOM 377 CZ PHE A 24 67.510 9.017 -1.357 1.00 1.85 C ATOM 0 H PHE A 24 68.322 5.634 -7.021 1.00 0.71 H new ATOM 0 HA PHE A 24 66.409 6.025 -5.028 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.981 6.425 -5.111 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.643 7.957 -5.893 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.907 5.966 -2.811 1.00 1.81 H new ATOM 0 HD2 PHE A 24 68.000 9.860 -4.618 1.00 1.51 H new ATOM 0 HE1 PHE A 24 67.491 7.002 -0.598 1.00 2.09 H new ATOM 0 HE2 PHE A 24 67.586 10.898 -2.403 1.00 1.88 H new ATOM 0 HZ PHE A 24 67.327 9.468 -0.393 1.00 1.85 H new ATOM 387 N ASP A 25 66.309 8.532 -7.151 1.00 0.81 N ATOM 388 CA ASP A 25 65.423 9.654 -7.576 1.00 0.97 C ATOM 389 C ASP A 25 64.140 9.115 -8.216 1.00 1.04 C ATOM 390 O ASP A 25 63.178 9.833 -8.397 1.00 1.23 O ATOM 391 CB ASP A 25 66.244 10.435 -8.604 1.00 1.18 C ATOM 392 CG ASP A 25 67.513 10.973 -7.943 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.506 11.131 -6.733 1.00 1.98 O ATOM 394 OD2 ASP A 25 68.471 11.217 -8.657 1.00 2.18 O ATOM 0 H ASP A 25 67.161 8.421 -7.700 1.00 0.81 H new ATOM 0 HA ASP A 25 65.116 10.275 -6.734 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.504 9.790 -9.443 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.654 11.258 -9.006 1.00 1.18 H new ATOM 399 N ILE A 26 64.121 7.858 -8.567 1.00 0.99 N ATOM 400 CA ILE A 26 62.903 7.280 -9.200 1.00 1.18 C ATOM 401 C ILE A 26 61.824 7.019 -8.145 1.00 1.09 C ATOM 402 O ILE A 26 60.644 7.038 -8.435 1.00 1.23 O ATOM 403 CB ILE A 26 63.373 5.967 -9.823 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.540 6.244 -10.773 1.00 1.55 C ATOM 405 CG2 ILE A 26 62.223 5.335 -10.603 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.057 7.119 -11.932 1.00 1.61 C ATOM 0 H ILE A 26 64.896 7.207 -8.443 1.00 0.99 H new ATOM 0 HA ILE A 26 62.463 7.951 -9.938 1.00 1.18 H new ATOM 0 HB ILE A 26 63.697 5.286 -9.036 1.00 1.38 H new ATOM 0 HG12 ILE A 26 65.348 6.744 -10.238 1.00 1.55 H new ATOM 0 HG13 ILE A 26 64.943 5.306 -11.155 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.557 4.398 -11.048 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.390 5.139 -9.928 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.900 6.016 -11.390 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.888 7.317 -12.609 1.00 1.61 H new ATOM 0 HD12 ILE A 26 63.264 6.602 -12.472 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.675 8.062 -11.541 1.00 1.61 H new ATOM 418 N PHE A 27 62.216 6.769 -6.927 1.00 0.94 N ATOM 419 CA PHE A 27 61.209 6.502 -5.861 1.00 0.95 C ATOM 420 C PHE A 27 60.735 7.821 -5.241 1.00 0.79 C ATOM 421 O PHE A 27 59.642 7.915 -4.720 1.00 0.87 O ATOM 422 CB PHE A 27 61.942 5.652 -4.820 1.00 1.05 C ATOM 423 CG PHE A 27 62.839 4.649 -5.512 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.295 3.723 -6.411 1.00 1.67 C ATOM 425 CD2 PHE A 27 64.217 4.647 -5.256 1.00 1.97 C ATOM 426 CE1 PHE A 27 63.127 2.796 -7.052 1.00 1.91 C ATOM 427 CE2 PHE A 27 65.048 3.721 -5.897 1.00 2.24 C ATOM 428 CZ PHE A 27 64.504 2.796 -6.796 1.00 1.91 C ATOM 0 H PHE A 27 63.189 6.738 -6.623 1.00 0.94 H new ATOM 0 HA PHE A 27 60.325 5.995 -6.247 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.534 6.293 -4.167 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.221 5.133 -4.189 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.234 3.724 -6.610 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.638 5.361 -4.563 1.00 1.97 H new ATOM 0 HE1 PHE A 27 62.707 2.081 -7.744 1.00 1.91 H new ATOM 0 HE2 PHE A 27 66.109 3.720 -5.698 1.00 2.24 H new ATOM 0 HZ PHE A 27 65.146 2.083 -7.292 1.00 1.91 H new ATOM 438 N VAL A 28 61.552 8.837 -5.291 1.00 0.76 N ATOM 439 CA VAL A 28 61.157 10.145 -4.706 1.00 0.78 C ATOM 440 C VAL A 28 60.614 11.076 -5.795 1.00 0.97 C ATOM 441 O VAL A 28 60.741 12.282 -5.712 1.00 1.39 O ATOM 442 CB VAL A 28 62.451 10.705 -4.125 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.096 9.660 -3.212 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.414 11.047 -5.264 1.00 1.34 C ATOM 0 H VAL A 28 62.480 8.815 -5.714 1.00 0.76 H new ATOM 0 HA VAL A 28 60.371 10.047 -3.958 1.00 0.78 H new ATOM 0 HB VAL A 28 62.231 11.604 -3.550 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.021 10.061 -2.797 1.00 1.33 H new ATOM 0 HG12 VAL A 28 62.411 9.413 -2.401 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.316 8.761 -3.787 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.339 11.447 -4.850 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.633 10.147 -5.838 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.957 11.791 -5.916 1.00 1.34 H new ATOM 454 N LEU A 29 60.015 10.529 -6.817 1.00 1.11 N ATOM 455 CA LEU A 29 59.472 11.391 -7.907 1.00 1.39 C ATOM 456 C LEU A 29 58.333 12.265 -7.377 1.00 1.56 C ATOM 457 O LEU A 29 57.169 11.972 -7.572 1.00 1.98 O ATOM 458 CB LEU A 29 58.957 10.414 -8.965 1.00 1.45 C ATOM 459 CG LEU A 29 59.966 10.326 -10.112 1.00 1.71 C ATOM 460 CD1 LEU A 29 59.724 9.044 -10.910 1.00 2.28 C ATOM 461 CD2 LEU A 29 59.798 11.537 -11.032 1.00 2.41 C ATOM 0 H LEU A 29 59.878 9.526 -6.945 1.00 1.11 H new ATOM 0 HA LEU A 29 60.224 12.068 -8.311 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.806 9.429 -8.523 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.990 10.746 -9.342 1.00 1.45 H new ATOM 0 HG LEU A 29 60.977 10.314 -9.705 1.00 1.71 H new ATOM 0 HD11 LEU A 29 60.443 8.983 -11.727 1.00 2.28 H new ATOM 0 HD12 LEU A 29 59.843 8.180 -10.256 1.00 2.28 H new ATOM 0 HD13 LEU A 29 58.713 9.054 -11.317 1.00 2.28 H new ATOM 0 HD21 LEU A 29 60.516 11.475 -11.849 1.00 2.41 H new ATOM 0 HD22 LEU A 29 58.786 11.548 -11.438 1.00 2.41 H new ATOM 0 HD23 LEU A 29 59.971 12.452 -10.465 1.00 2.41 H new ATOM 473 N GLY A 30 58.658 13.340 -6.712 1.00 1.92 N ATOM 474 CA GLY A 30 57.592 14.233 -6.174 1.00 2.16 C ATOM 475 C GLY A 30 57.604 14.185 -4.645 1.00 1.95 C ATOM 476 O GLY A 30 56.655 14.577 -3.996 1.00 2.01 O ATOM 0 H GLY A 30 59.614 13.638 -6.518 1.00 1.92 H new ATOM 0 HA2 GLY A 30 57.753 15.255 -6.517 1.00 2.16 H new ATOM 0 HA3 GLY A 30 56.618 13.920 -6.550 1.00 2.16 H new ATOM 480 N ALA A 31 58.670 13.707 -4.063 1.00 1.94 N ATOM 481 CA ALA A 31 58.737 13.636 -2.575 1.00 1.87 C ATOM 482 C ALA A 31 58.838 15.043 -1.981 1.00 2.03 C ATOM 483 O ALA A 31 58.971 16.020 -2.691 1.00 2.28 O ATOM 484 CB ALA A 31 60.003 12.837 -2.272 1.00 1.50 C ATOM 0 H ALA A 31 59.496 13.363 -4.552 1.00 1.94 H new ATOM 0 HA ALA A 31 57.849 13.172 -2.145 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.123 12.741 -1.193 1.00 1.50 H new ATOM 0 HB2 ALA A 31 59.923 11.846 -2.718 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.868 13.354 -2.689 1.00 1.50 H new ATOM 490 N GLU A 32 58.779 15.153 -0.682 1.00 2.22 N ATOM 491 CA GLU A 32 58.872 16.496 -0.042 1.00 2.52 C ATOM 492 C GLU A 32 60.277 16.713 0.528 1.00 2.19 C ATOM 493 O GLU A 32 60.710 17.830 0.732 1.00 2.44 O ATOM 494 CB GLU A 32 57.834 16.474 1.079 1.00 3.02 C ATOM 495 CG GLU A 32 58.200 15.388 2.093 1.00 3.65 C ATOM 496 CD GLU A 32 58.228 15.990 3.499 1.00 4.03 C ATOM 497 OE1 GLU A 32 57.741 17.098 3.657 1.00 4.34 O ATOM 498 OE2 GLU A 32 58.737 15.334 4.393 1.00 4.40 O ATOM 0 H GLU A 32 58.670 14.371 -0.036 1.00 2.22 H new ATOM 0 HA GLU A 32 58.688 17.305 -0.749 1.00 2.52 H new ATOM 0 HB2 GLU A 32 57.793 17.446 1.570 1.00 3.02 H new ATOM 0 HB3 GLU A 32 56.843 16.283 0.668 1.00 3.02 H new ATOM 0 HG2 GLU A 32 57.475 14.575 2.049 1.00 3.65 H new ATOM 0 HG3 GLU A 32 59.173 14.961 1.849 1.00 3.65 H new ATOM 505 N ASP A 33 60.994 15.652 0.783 1.00 1.88 N ATOM 506 CA ASP A 33 62.371 15.798 1.339 1.00 1.82 C ATOM 507 C ASP A 33 63.368 14.990 0.502 1.00 1.49 C ATOM 508 O ASP A 33 64.490 14.760 0.908 1.00 1.70 O ATOM 509 CB ASP A 33 62.287 15.243 2.761 1.00 2.02 C ATOM 510 CG ASP A 33 61.700 13.831 2.727 1.00 2.43 C ATOM 511 OD1 ASP A 33 61.658 13.255 1.652 1.00 2.98 O ATOM 512 OD2 ASP A 33 61.304 13.349 3.775 1.00 2.79 O ATOM 0 H ASP A 33 60.687 14.691 0.631 1.00 1.88 H new ATOM 0 HA ASP A 33 62.713 16.833 1.327 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.278 15.225 3.214 1.00 2.02 H new ATOM 0 HB3 ASP A 33 61.666 15.891 3.379 1.00 2.02 H new ATOM 517 N GLY A 34 62.968 14.560 -0.664 1.00 1.25 N ATOM 518 CA GLY A 34 63.893 13.771 -1.526 1.00 1.06 C ATOM 519 C GLY A 34 64.328 12.501 -0.792 1.00 0.97 C ATOM 520 O GLY A 34 65.490 12.311 -0.496 1.00 1.19 O ATOM 0 H GLY A 34 62.041 14.721 -1.057 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.399 13.510 -2.462 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.766 14.371 -1.783 1.00 1.06 H new ATOM 524 N CYS A 35 63.403 11.628 -0.497 1.00 0.83 N ATOM 525 CA CYS A 35 63.764 10.368 0.214 1.00 0.79 C ATOM 526 C CYS A 35 62.869 9.222 -0.263 1.00 0.72 C ATOM 527 O CYS A 35 61.846 9.437 -0.881 1.00 0.75 O ATOM 528 CB CYS A 35 63.518 10.664 1.694 1.00 0.83 C ATOM 529 SG CYS A 35 64.938 11.556 2.375 1.00 1.87 S ATOM 0 H CYS A 35 62.413 11.733 -0.718 1.00 0.83 H new ATOM 0 HA CYS A 35 64.794 10.066 0.027 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.612 11.258 1.811 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.363 9.734 2.241 1.00 0.83 H new ATOM 0 HG CYS A 35 65.628 12.078 1.405 1.00 1.87 H new ATOM 535 N ILE A 36 63.244 8.004 0.017 1.00 0.68 N ATOM 536 CA ILE A 36 62.407 6.849 -0.427 1.00 0.69 C ATOM 537 C ILE A 36 61.665 6.255 0.775 1.00 0.78 C ATOM 538 O ILE A 36 62.136 5.337 1.416 1.00 0.91 O ATOM 539 CB ILE A 36 63.381 5.815 -1.018 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.611 6.511 -1.614 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.677 5.030 -2.125 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.599 5.456 -2.113 1.00 0.76 C ATOM 0 H ILE A 36 64.089 7.757 0.532 1.00 0.68 H new ATOM 0 HA ILE A 36 61.660 7.151 -1.161 1.00 0.69 H new ATOM 0 HB ILE A 36 63.700 5.144 -0.220 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.312 7.162 -2.435 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.085 7.143 -0.863 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.365 4.297 -2.545 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.809 4.517 -1.712 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.354 5.716 -2.909 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.474 5.949 -2.537 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.907 4.823 -1.281 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.122 4.843 -2.878 1.00 0.76 H new ATOM 554 N SER A 37 60.509 6.776 1.085 1.00 0.79 N ATOM 555 CA SER A 37 59.737 6.248 2.248 1.00 0.91 C ATOM 556 C SER A 37 59.495 4.744 2.087 1.00 0.85 C ATOM 557 O SER A 37 59.604 4.200 1.007 1.00 0.92 O ATOM 558 CB SER A 37 58.414 7.012 2.221 1.00 1.09 C ATOM 559 OG SER A 37 58.581 8.263 2.873 1.00 1.94 O ATOM 0 H SER A 37 60.065 7.545 0.583 1.00 0.79 H new ATOM 0 HA SER A 37 60.267 6.382 3.191 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.091 7.166 1.192 1.00 1.09 H new ATOM 0 HB3 SER A 37 57.636 6.432 2.716 1.00 1.09 H new ATOM 0 HG SER A 37 57.734 8.756 2.856 1.00 1.94 H new ATOM 565 N THR A 38 59.166 4.070 3.156 1.00 0.88 N ATOM 566 CA THR A 38 58.919 2.602 3.064 1.00 1.02 C ATOM 567 C THR A 38 57.755 2.321 2.110 1.00 1.13 C ATOM 568 O THR A 38 57.563 1.207 1.662 1.00 1.48 O ATOM 569 CB THR A 38 58.563 2.168 4.486 1.00 1.12 C ATOM 570 OG1 THR A 38 58.435 0.754 4.529 1.00 1.47 O ATOM 571 CG2 THR A 38 57.244 2.818 4.897 1.00 1.25 C ATOM 0 H THR A 38 59.058 4.471 4.087 1.00 0.88 H new ATOM 0 HA THR A 38 59.784 2.062 2.679 1.00 1.02 H new ATOM 0 HB THR A 38 59.349 2.480 5.174 1.00 1.12 H new ATOM 0 HG1 THR A 38 58.208 0.474 5.440 1.00 1.47 H new ATOM 0 HG21 THR A 38 56.987 2.511 5.911 1.00 1.25 H new ATOM 0 HG22 THR A 38 57.346 3.903 4.862 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.456 2.506 4.212 1.00 1.25 H new ATOM 579 N LYS A 39 56.980 3.322 1.795 1.00 1.09 N ATOM 580 CA LYS A 39 55.832 3.110 0.868 1.00 1.33 C ATOM 581 C LYS A 39 56.344 2.759 -0.530 1.00 1.20 C ATOM 582 O LYS A 39 55.722 2.015 -1.262 1.00 1.45 O ATOM 583 CB LYS A 39 55.085 4.444 0.851 1.00 1.57 C ATOM 584 CG LYS A 39 54.337 4.628 2.173 1.00 2.27 C ATOM 585 CD LYS A 39 53.116 3.706 2.201 1.00 2.86 C ATOM 586 CE LYS A 39 51.861 4.527 2.509 1.00 3.52 C ATOM 587 NZ LYS A 39 50.723 3.653 2.113 1.00 4.37 N ATOM 0 H LYS A 39 57.091 4.276 2.138 1.00 1.09 H new ATOM 0 HA LYS A 39 55.188 2.290 1.185 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.787 5.264 0.701 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.383 4.469 0.017 1.00 1.57 H new ATOM 0 HG2 LYS A 39 54.996 4.401 3.011 1.00 2.27 H new ATOM 0 HG3 LYS A 39 54.025 5.666 2.285 1.00 2.27 H new ATOM 0 HD2 LYS A 39 53.006 3.201 1.241 1.00 2.86 H new ATOM 0 HD3 LYS A 39 53.250 2.931 2.955 1.00 2.86 H new ATOM 0 HE2 LYS A 39 51.809 4.788 3.566 1.00 3.52 H new ATOM 0 HE3 LYS A 39 51.854 5.462 1.949 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 49.826 4.147 2.295 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 50.795 3.427 1.100 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 50.752 2.773 2.667 1.00 4.37 H new ATOM 601 N GLU A 40 57.480 3.284 -0.904 1.00 0.96 N ATOM 602 CA GLU A 40 58.038 2.977 -2.253 1.00 0.95 C ATOM 603 C GLU A 40 59.008 1.797 -2.157 1.00 0.84 C ATOM 604 O GLU A 40 59.219 1.074 -3.112 1.00 0.95 O ATOM 605 CB GLU A 40 58.778 4.247 -2.674 1.00 1.08 C ATOM 606 CG GLU A 40 58.108 4.845 -3.913 1.00 1.33 C ATOM 607 CD GLU A 40 56.923 5.713 -3.485 1.00 1.85 C ATOM 608 OE1 GLU A 40 56.266 5.350 -2.523 1.00 1.99 O ATOM 609 OE2 GLU A 40 56.693 6.725 -4.126 1.00 2.70 O ATOM 0 H GLU A 40 58.046 3.912 -0.334 1.00 0.96 H new ATOM 0 HA GLU A 40 57.266 2.701 -2.971 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.771 4.971 -1.859 1.00 1.08 H new ATOM 0 HB3 GLU A 40 59.822 4.018 -2.888 1.00 1.08 H new ATOM 0 HG2 GLU A 40 58.826 5.443 -4.475 1.00 1.33 H new ATOM 0 HG3 GLU A 40 57.768 4.049 -4.576 1.00 1.33 H new ATOM 616 N LEU A 41 59.599 1.597 -1.011 1.00 0.81 N ATOM 617 CA LEU A 41 60.556 0.464 -0.849 1.00 0.75 C ATOM 618 C LEU A 41 59.977 -0.808 -1.470 1.00 0.77 C ATOM 619 O LEU A 41 60.462 -1.297 -2.472 1.00 0.77 O ATOM 620 CB LEU A 41 60.720 0.298 0.662 1.00 0.82 C ATOM 621 CG LEU A 41 61.830 -0.714 0.952 1.00 0.89 C ATOM 622 CD1 LEU A 41 61.336 -2.124 0.623 1.00 1.10 C ATOM 623 CD2 LEU A 41 63.055 -0.390 0.094 1.00 1.20 C ATOM 0 H LEU A 41 59.461 2.170 -0.178 1.00 0.81 H new ATOM 0 HA LEU A 41 61.509 0.653 -1.343 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.961 1.258 1.119 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.783 -0.039 1.104 1.00 0.82 H new ATOM 0 HG LEU A 41 62.101 -0.661 2.006 1.00 0.89 H new ATOM 0 HD11 LEU A 41 62.127 -2.844 0.830 1.00 1.10 H new ATOM 0 HD12 LEU A 41 60.465 -2.356 1.235 1.00 1.10 H new ATOM 0 HD13 LEU A 41 61.063 -2.177 -0.431 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.845 -1.111 0.301 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.784 -0.441 -0.961 1.00 1.20 H new ATOM 0 HD23 LEU A 41 63.409 0.614 0.329 1.00 1.20 H new ATOM 635 N GLY A 42 58.942 -1.349 -0.886 1.00 0.88 N ATOM 636 CA GLY A 42 58.334 -2.588 -1.446 1.00 1.02 C ATOM 637 C GLY A 42 58.221 -2.456 -2.965 1.00 0.99 C ATOM 638 O GLY A 42 58.534 -3.368 -3.702 1.00 1.11 O ATOM 0 H GLY A 42 58.492 -0.986 -0.046 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.944 -3.454 -1.190 1.00 1.02 H new ATOM 0 HA3 GLY A 42 57.349 -2.752 -1.010 1.00 1.02 H new ATOM 642 N LYS A 43 57.780 -1.323 -3.441 1.00 0.91 N ATOM 643 CA LYS A 43 57.654 -1.135 -4.915 1.00 1.00 C ATOM 644 C LYS A 43 59.043 -1.057 -5.555 1.00 0.84 C ATOM 645 O LYS A 43 59.252 -1.514 -6.662 1.00 0.89 O ATOM 646 CB LYS A 43 56.909 0.190 -5.085 1.00 1.12 C ATOM 647 CG LYS A 43 55.413 -0.085 -5.251 1.00 1.32 C ATOM 648 CD LYS A 43 54.966 0.340 -6.652 1.00 1.85 C ATOM 649 CE LYS A 43 55.633 -0.557 -7.698 1.00 2.24 C ATOM 650 NZ LYS A 43 56.111 0.377 -8.756 1.00 2.80 N ATOM 0 H LYS A 43 57.502 -0.521 -2.875 1.00 0.91 H new ATOM 0 HA LYS A 43 57.128 -1.960 -5.394 1.00 1.00 H new ATOM 0 HB2 LYS A 43 57.078 0.829 -4.218 1.00 1.12 H new ATOM 0 HB3 LYS A 43 57.290 0.725 -5.955 1.00 1.12 H new ATOM 0 HG2 LYS A 43 55.209 -1.145 -5.099 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.847 0.461 -4.496 1.00 1.32 H new ATOM 0 HD2 LYS A 43 53.882 0.269 -6.736 1.00 1.85 H new ATOM 0 HD3 LYS A 43 55.232 1.382 -6.829 1.00 1.85 H new ATOM 0 HE2 LYS A 43 56.460 -1.120 -7.266 1.00 2.24 H new ATOM 0 HE3 LYS A 43 54.928 -1.284 -8.102 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 56.581 -0.164 -9.510 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 55.301 0.895 -9.154 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 56.785 1.053 -8.344 1.00 2.80 H new ATOM 664 N VAL A 44 59.994 -0.485 -4.869 1.00 0.75 N ATOM 665 CA VAL A 44 61.367 -0.382 -5.441 1.00 0.68 C ATOM 666 C VAL A 44 61.966 -1.780 -5.619 1.00 0.68 C ATOM 667 O VAL A 44 62.488 -2.112 -6.665 1.00 0.76 O ATOM 668 CB VAL A 44 62.169 0.416 -4.414 1.00 0.72 C ATOM 669 CG1 VAL A 44 63.578 0.673 -4.954 1.00 1.10 C ATOM 670 CG2 VAL A 44 61.474 1.754 -4.154 1.00 1.70 C ATOM 0 H VAL A 44 59.880 -0.085 -3.938 1.00 0.75 H new ATOM 0 HA VAL A 44 61.372 0.097 -6.420 1.00 0.68 H new ATOM 0 HB VAL A 44 62.233 -0.150 -3.484 1.00 0.72 H new ATOM 0 HG11 VAL A 44 64.150 1.242 -4.221 1.00 1.10 H new ATOM 0 HG12 VAL A 44 64.075 -0.279 -5.142 1.00 1.10 H new ATOM 0 HG13 VAL A 44 63.514 1.239 -5.883 1.00 1.10 H new ATOM 0 HG21 VAL A 44 62.045 2.324 -3.421 1.00 1.70 H new ATOM 0 HG22 VAL A 44 61.411 2.318 -5.084 1.00 1.70 H new ATOM 0 HG23 VAL A 44 60.470 1.574 -3.771 1.00 1.70 H new ATOM 680 N MET A 45 61.891 -2.602 -4.609 1.00 0.79 N ATOM 681 CA MET A 45 62.454 -3.977 -4.731 1.00 0.99 C ATOM 682 C MET A 45 61.876 -4.667 -5.969 1.00 1.03 C ATOM 683 O MET A 45 62.524 -5.474 -6.604 1.00 1.16 O ATOM 684 CB MET A 45 62.020 -4.702 -3.456 1.00 1.26 C ATOM 685 CG MET A 45 62.977 -4.348 -2.316 1.00 1.54 C ATOM 686 SD MET A 45 64.225 -5.648 -2.149 1.00 2.11 S ATOM 687 CE MET A 45 65.683 -4.579 -2.247 1.00 1.74 C ATOM 0 H MET A 45 61.466 -2.383 -3.708 1.00 0.79 H new ATOM 0 HA MET A 45 63.538 -3.974 -4.842 1.00 0.99 H new ATOM 0 HB2 MET A 45 61.002 -4.417 -3.192 1.00 1.26 H new ATOM 0 HB3 MET A 45 62.017 -5.779 -3.621 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.458 -3.391 -2.515 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.424 -4.239 -1.383 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.579 -5.193 -2.343 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.597 -3.925 -3.115 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.753 -3.975 -1.342 1.00 1.74 H new ATOM 697 N ARG A 46 60.660 -4.346 -6.320 1.00 1.05 N ATOM 698 CA ARG A 46 60.041 -4.973 -7.522 1.00 1.22 C ATOM 699 C ARG A 46 60.719 -4.450 -8.789 1.00 1.26 C ATOM 700 O ARG A 46 60.884 -5.164 -9.759 1.00 1.51 O ATOM 701 CB ARG A 46 58.575 -4.544 -7.485 1.00 1.28 C ATOM 702 CG ARG A 46 57.838 -5.326 -6.395 1.00 1.46 C ATOM 703 CD ARG A 46 56.509 -5.845 -6.949 1.00 1.98 C ATOM 704 NE ARG A 46 56.822 -7.196 -7.489 1.00 2.34 N ATOM 705 CZ ARG A 46 57.089 -7.348 -8.757 1.00 2.82 C ATOM 706 NH1 ARG A 46 56.338 -6.774 -9.656 1.00 3.34 N ATOM 707 NH2 ARG A 46 58.111 -8.071 -9.127 1.00 3.26 N ATOM 0 H ARG A 46 60.069 -3.677 -5.826 1.00 1.05 H new ATOM 0 HA ARG A 46 60.146 -6.058 -7.524 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.504 -3.474 -7.290 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.109 -4.723 -8.454 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.452 -6.159 -6.052 1.00 1.46 H new ATOM 0 HG3 ARG A 46 57.659 -4.686 -5.531 1.00 1.46 H new ATOM 0 HD2 ARG A 46 55.749 -5.897 -6.169 1.00 1.98 H new ATOM 0 HD3 ARG A 46 56.122 -5.188 -7.728 1.00 1.98 H new ATOM 0 HE ARG A 46 56.828 -8.004 -6.867 1.00 2.34 H new ATOM 0 HH11 ARG A 46 55.541 -6.206 -9.368 1.00 3.34 H new ATOM 0 HH12 ARG A 46 56.547 -6.893 -10.647 1.00 3.34 H new ATOM 0 HH21 ARG A 46 58.701 -8.517 -8.425 1.00 3.26 H new ATOM 0 HH22 ARG A 46 58.320 -8.190 -10.118 1.00 3.26 H new ATOM 721 N MET A 47 61.118 -3.208 -8.785 1.00 1.11 N ATOM 722 CA MET A 47 61.790 -2.636 -9.987 1.00 1.26 C ATOM 723 C MET A 47 63.141 -3.318 -10.207 1.00 1.19 C ATOM 724 O MET A 47 63.402 -3.879 -11.252 1.00 1.31 O ATOM 725 CB MET A 47 61.983 -1.154 -9.663 1.00 1.28 C ATOM 726 CG MET A 47 60.668 -0.405 -9.886 1.00 1.46 C ATOM 727 SD MET A 47 60.805 0.633 -11.362 1.00 1.99 S ATOM 728 CE MET A 47 61.474 2.103 -10.544 1.00 2.19 C ATOM 0 H MET A 47 61.008 -2.564 -8.002 1.00 1.11 H new ATOM 0 HA MET A 47 61.208 -2.781 -10.897 1.00 1.26 H new ATOM 0 HB2 MET A 47 62.309 -1.037 -8.630 1.00 1.28 H new ATOM 0 HB3 MET A 47 62.765 -0.732 -10.294 1.00 1.28 H new ATOM 0 HG2 MET A 47 59.849 -1.114 -10.003 1.00 1.46 H new ATOM 0 HG3 MET A 47 60.436 0.210 -9.017 1.00 1.46 H new ATOM 0 HE1 MET A 47 60.780 2.935 -10.666 1.00 2.19 H new ATOM 0 HE2 MET A 47 61.611 1.898 -9.482 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.434 2.363 -10.991 1.00 2.19 H new ATOM 738 N LEU A 48 64.003 -3.278 -9.227 1.00 1.09 N ATOM 739 CA LEU A 48 65.336 -3.927 -9.382 1.00 1.18 C ATOM 740 C LEU A 48 65.163 -5.407 -9.737 1.00 1.51 C ATOM 741 O LEU A 48 65.533 -5.844 -10.808 1.00 1.89 O ATOM 742 CB LEU A 48 66.016 -3.776 -8.019 1.00 1.18 C ATOM 743 CG LEU A 48 66.052 -2.299 -7.616 1.00 1.35 C ATOM 744 CD1 LEU A 48 67.056 -2.105 -6.478 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.479 -1.446 -8.815 1.00 1.70 C ATOM 0 H LEU A 48 63.842 -2.825 -8.328 1.00 1.09 H new ATOM 0 HA LEU A 48 65.925 -3.475 -10.180 1.00 1.18 H new ATOM 0 HB2 LEU A 48 65.477 -4.354 -7.268 1.00 1.18 H new ATOM 0 HB3 LEU A 48 67.029 -4.175 -8.062 1.00 1.18 H new ATOM 0 HG LEU A 48 65.059 -1.993 -7.287 1.00 1.35 H new ATOM 0 HD11 LEU A 48 67.082 -1.054 -6.191 1.00 2.05 H new ATOM 0 HD12 LEU A 48 66.756 -2.708 -5.621 1.00 2.05 H new ATOM 0 HD13 LEU A 48 68.047 -2.415 -6.810 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.503 -0.396 -8.524 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.471 -1.754 -9.146 1.00 1.70 H new ATOM 0 HD23 LEU A 48 65.767 -1.581 -9.629 1.00 1.70 H new ATOM 757 N GLY A 49 64.601 -6.180 -8.848 1.00 1.56 N ATOM 758 CA GLY A 49 64.404 -7.629 -9.139 1.00 1.97 C ATOM 759 C GLY A 49 64.425 -8.423 -7.833 1.00 1.69 C ATOM 760 O GLY A 49 64.981 -9.500 -7.759 1.00 1.87 O ATOM 0 H GLY A 49 64.270 -5.871 -7.934 1.00 1.56 H new ATOM 0 HA2 GLY A 49 63.455 -7.781 -9.653 1.00 1.97 H new ATOM 0 HA3 GLY A 49 65.189 -7.986 -9.806 1.00 1.97 H new ATOM 764 N GLN A 50 63.821 -7.901 -6.799 1.00 1.38 N ATOM 765 CA GLN A 50 63.806 -8.630 -5.499 1.00 1.26 C ATOM 766 C GLN A 50 62.380 -9.067 -5.153 1.00 1.19 C ATOM 767 O GLN A 50 61.444 -8.797 -5.880 1.00 1.25 O ATOM 768 CB GLN A 50 64.320 -7.620 -4.472 1.00 1.39 C ATOM 769 CG GLN A 50 65.834 -7.771 -4.316 1.00 1.69 C ATOM 770 CD GLN A 50 66.527 -6.519 -4.856 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.903 -5.491 -5.027 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.802 -6.561 -5.130 1.00 2.76 N ATOM 0 H GLN A 50 63.338 -7.003 -6.799 1.00 1.38 H new ATOM 0 HA GLN A 50 64.417 -9.532 -5.525 1.00 1.26 H new ATOM 0 HB2 GLN A 50 64.077 -6.606 -4.791 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.828 -7.779 -3.513 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.090 -7.918 -3.267 1.00 1.69 H new ATOM 0 HG3 GLN A 50 66.180 -8.653 -4.855 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.326 -7.424 -4.987 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.274 -5.731 -5.488 1.00 2.76 H new ATOM 781 N ASN A 51 62.208 -9.738 -4.048 1.00 1.22 N ATOM 782 CA ASN A 51 60.843 -10.190 -3.653 1.00 1.29 C ATOM 783 C ASN A 51 60.731 -10.257 -2.127 1.00 1.25 C ATOM 784 O ASN A 51 60.534 -11.316 -1.564 1.00 1.41 O ATOM 785 CB ASN A 51 60.692 -11.583 -4.267 1.00 1.54 C ATOM 786 CG ASN A 51 59.228 -11.820 -4.639 1.00 1.88 C ATOM 787 OD1 ASN A 51 58.417 -10.918 -4.569 1.00 2.25 O ATOM 788 ND2 ASN A 51 58.851 -13.006 -5.034 1.00 2.57 N ATOM 0 H ASN A 51 62.954 -9.993 -3.401 1.00 1.22 H new ATOM 0 HA ASN A 51 60.065 -9.509 -3.998 1.00 1.29 H new ATOM 0 HB2 ASN A 51 61.322 -11.672 -5.152 1.00 1.54 H new ATOM 0 HB3 ASN A 51 61.026 -12.342 -3.560 1.00 1.54 H new ATOM 0 HD21 ASN A 51 57.876 -13.175 -5.283 1.00 2.57 H new ATOM 0 HD22 ASN A 51 59.531 -13.764 -5.093 1.00 2.57 H new ATOM 795 N PRO A 52 60.863 -9.115 -1.511 1.00 1.15 N ATOM 796 CA PRO A 52 60.779 -9.029 -0.031 1.00 1.20 C ATOM 797 C PRO A 52 59.333 -9.216 0.437 1.00 1.33 C ATOM 798 O PRO A 52 58.408 -9.200 -0.352 1.00 1.45 O ATOM 799 CB PRO A 52 61.268 -7.616 0.272 1.00 1.19 C ATOM 800 CG PRO A 52 61.005 -6.838 -0.977 1.00 1.20 C ATOM 801 CD PRO A 52 61.101 -7.806 -2.128 1.00 1.14 C ATOM 0 HA PRO A 52 61.363 -9.797 0.476 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.737 -7.189 1.122 1.00 1.19 H new ATOM 0 HB3 PRO A 52 62.329 -7.611 0.524 1.00 1.19 H new ATOM 0 HG2 PRO A 52 60.018 -6.376 -0.943 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.730 -6.032 -1.089 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.360 -7.587 -2.897 1.00 1.14 H new ATOM 0 HD3 PRO A 52 62.080 -7.762 -2.606 1.00 1.14 H new ATOM 809 N THR A 53 59.129 -9.391 1.715 1.00 1.39 N ATOM 810 CA THR A 53 57.742 -9.575 2.230 1.00 1.58 C ATOM 811 C THR A 53 57.149 -8.225 2.639 1.00 1.47 C ATOM 812 O THR A 53 57.859 -7.247 2.763 1.00 1.27 O ATOM 813 CB THR A 53 57.887 -10.483 3.452 1.00 1.77 C ATOM 814 OG1 THR A 53 59.245 -10.497 3.874 1.00 1.69 O ATOM 815 CG2 THR A 53 57.447 -11.901 3.092 1.00 1.97 C ATOM 0 H THR A 53 59.862 -9.414 2.424 1.00 1.39 H new ATOM 0 HA THR A 53 57.078 -10.004 1.479 1.00 1.58 H new ATOM 0 HB THR A 53 57.260 -10.106 4.260 1.00 1.77 H new ATOM 0 HG1 THR A 53 59.338 -11.077 4.658 1.00 1.69 H new ATOM 0 HG21 THR A 53 57.551 -12.547 3.964 1.00 1.97 H new ATOM 0 HG22 THR A 53 56.405 -11.888 2.772 1.00 1.97 H new ATOM 0 HG23 THR A 53 58.071 -12.281 2.283 1.00 1.97 H new ATOM 823 N PRO A 54 55.861 -8.221 2.839 1.00 1.64 N ATOM 824 CA PRO A 54 55.157 -6.981 3.244 1.00 1.63 C ATOM 825 C PRO A 54 55.477 -6.643 4.703 1.00 1.55 C ATOM 826 O PRO A 54 55.485 -5.494 5.097 1.00 1.47 O ATOM 827 CB PRO A 54 53.682 -7.338 3.078 1.00 1.92 C ATOM 828 CG PRO A 54 53.627 -8.827 3.203 1.00 2.08 C ATOM 829 CD PRO A 54 54.946 -9.361 2.708 1.00 1.93 C ATOM 0 HA PRO A 54 55.447 -6.109 2.658 1.00 1.63 H new ATOM 0 HB2 PRO A 54 53.071 -6.855 3.841 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.303 -7.009 2.110 1.00 1.92 H new ATOM 0 HG2 PRO A 54 53.457 -9.121 4.239 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.802 -9.233 2.617 1.00 2.08 H new ATOM 0 HD2 PRO A 54 55.280 -10.212 3.302 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.877 -9.701 1.675 1.00 1.93 H new ATOM 837 N GLU A 55 55.737 -7.638 5.509 1.00 1.61 N ATOM 838 CA GLU A 55 56.053 -7.376 6.944 1.00 1.58 C ATOM 839 C GLU A 55 57.511 -6.932 7.096 1.00 1.42 C ATOM 840 O GLU A 55 57.863 -6.232 8.025 1.00 1.36 O ATOM 841 CB GLU A 55 55.813 -8.716 7.648 1.00 1.74 C ATOM 842 CG GLU A 55 56.994 -9.657 7.393 1.00 2.16 C ATOM 843 CD GLU A 55 56.826 -10.926 8.229 1.00 2.56 C ATOM 844 OE1 GLU A 55 56.175 -11.843 7.754 1.00 2.83 O ATOM 845 OE2 GLU A 55 57.349 -10.960 9.329 1.00 3.10 O ATOM 0 H GLU A 55 55.744 -8.621 5.236 1.00 1.61 H new ATOM 0 HA GLU A 55 55.441 -6.579 7.366 1.00 1.58 H new ATOM 0 HB2 GLU A 55 55.688 -8.557 8.719 1.00 1.74 H new ATOM 0 HB3 GLU A 55 54.891 -9.168 7.283 1.00 1.74 H new ATOM 0 HG2 GLU A 55 57.048 -9.911 6.334 1.00 2.16 H new ATOM 0 HG3 GLU A 55 57.930 -9.161 7.650 1.00 2.16 H new ATOM 852 N GLU A 56 58.362 -7.336 6.194 1.00 1.38 N ATOM 853 CA GLU A 56 59.796 -6.939 6.290 1.00 1.26 C ATOM 854 C GLU A 56 59.960 -5.453 5.958 1.00 1.14 C ATOM 855 O GLU A 56 60.832 -4.784 6.475 1.00 1.07 O ATOM 856 CB GLU A 56 60.512 -7.802 5.250 1.00 1.32 C ATOM 857 CG GLU A 56 61.149 -9.012 5.940 1.00 2.10 C ATOM 858 CD GLU A 56 62.027 -9.767 4.941 1.00 2.79 C ATOM 859 OE1 GLU A 56 62.238 -9.250 3.856 1.00 3.40 O ATOM 860 OE2 GLU A 56 62.475 -10.851 5.277 1.00 3.18 O ATOM 0 H GLU A 56 58.127 -7.924 5.394 1.00 1.38 H new ATOM 0 HA GLU A 56 60.199 -7.085 7.292 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.806 -8.134 4.489 1.00 1.32 H new ATOM 0 HB3 GLU A 56 61.277 -7.216 4.741 1.00 1.32 H new ATOM 0 HG2 GLU A 56 61.747 -8.685 6.791 1.00 2.10 H new ATOM 0 HG3 GLU A 56 60.374 -9.672 6.329 1.00 2.10 H new ATOM 867 N LEU A 57 59.129 -4.933 5.098 1.00 1.17 N ATOM 868 CA LEU A 57 59.238 -3.491 4.730 1.00 1.13 C ATOM 869 C LEU A 57 59.477 -2.637 5.979 1.00 1.06 C ATOM 870 O LEU A 57 60.575 -2.184 6.233 1.00 1.02 O ATOM 871 CB LEU A 57 57.892 -3.141 4.094 1.00 1.24 C ATOM 872 CG LEU A 57 58.093 -2.833 2.610 1.00 1.41 C ATOM 873 CD1 LEU A 57 58.336 -4.135 1.844 1.00 1.93 C ATOM 874 CD2 LEU A 57 56.840 -2.146 2.058 1.00 1.87 C ATOM 0 H LEU A 57 58.378 -5.444 4.633 1.00 1.17 H new ATOM 0 HA LEU A 57 60.072 -3.303 4.054 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.195 -3.971 4.213 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.452 -2.281 4.598 1.00 1.24 H new ATOM 0 HG LEU A 57 58.954 -2.175 2.491 1.00 1.41 H new ATOM 0 HD11 LEU A 57 58.479 -3.914 0.786 1.00 1.93 H new ATOM 0 HD12 LEU A 57 59.227 -4.627 2.236 1.00 1.93 H new ATOM 0 HD13 LEU A 57 57.476 -4.794 1.964 1.00 1.93 H new ATOM 0 HD21 LEU A 57 56.982 -1.926 1.000 1.00 1.87 H new ATOM 0 HD22 LEU A 57 55.980 -2.805 2.179 1.00 1.87 H new ATOM 0 HD23 LEU A 57 56.665 -1.218 2.601 1.00 1.87 H new ATOM 886 N GLN A 58 58.455 -2.411 6.757 1.00 1.09 N ATOM 887 CA GLN A 58 58.619 -1.581 7.986 1.00 1.08 C ATOM 888 C GLN A 58 59.797 -2.088 8.824 1.00 1.04 C ATOM 889 O GLN A 58 60.727 -1.360 9.110 1.00 1.05 O ATOM 890 CB GLN A 58 57.306 -1.750 8.753 1.00 1.15 C ATOM 891 CG GLN A 58 57.064 -0.520 9.630 1.00 1.39 C ATOM 892 CD GLN A 58 58.338 -0.187 10.406 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.502 -0.604 11.536 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.255 0.553 9.844 1.00 1.88 N ATOM 0 H GLN A 58 57.512 -2.765 6.596 1.00 1.09 H new ATOM 0 HA GLN A 58 58.827 -0.537 7.751 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.479 -1.880 8.055 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.346 -2.647 9.370 1.00 1.15 H new ATOM 0 HG2 GLN A 58 56.770 0.328 9.012 1.00 1.39 H new ATOM 0 HG3 GLN A 58 56.243 -0.710 10.322 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.118 0.903 8.896 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.109 0.781 10.353 1.00 1.88 H new ATOM 903 N GLU A 59 59.761 -3.329 9.225 1.00 1.07 N ATOM 904 CA GLU A 59 60.875 -3.884 10.050 1.00 1.09 C ATOM 905 C GLU A 59 62.230 -3.555 9.416 1.00 1.07 C ATOM 906 O GLU A 59 63.037 -2.849 9.986 1.00 1.08 O ATOM 907 CB GLU A 59 60.641 -5.395 10.060 1.00 1.17 C ATOM 908 CG GLU A 59 61.168 -5.988 11.368 1.00 1.28 C ATOM 909 CD GLU A 59 60.302 -7.181 11.775 1.00 1.84 C ATOM 910 OE1 GLU A 59 60.476 -8.240 11.195 1.00 2.48 O ATOM 911 OE2 GLU A 59 59.477 -7.016 12.659 1.00 2.18 O ATOM 0 H GLU A 59 59.008 -3.985 9.017 1.00 1.07 H new ATOM 0 HA GLU A 59 60.890 -3.463 11.055 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.577 -5.609 9.955 1.00 1.17 H new ATOM 0 HB3 GLU A 59 61.145 -5.857 9.211 1.00 1.17 H new ATOM 0 HG2 GLU A 59 62.204 -6.303 11.245 1.00 1.28 H new ATOM 0 HG3 GLU A 59 61.156 -5.232 12.153 1.00 1.28 H new ATOM 918 N MET A 60 62.488 -4.068 8.245 1.00 1.08 N ATOM 919 CA MET A 60 63.793 -3.791 7.579 1.00 1.09 C ATOM 920 C MET A 60 64.155 -2.307 7.699 1.00 1.10 C ATOM 921 O MET A 60 65.286 -1.956 7.972 1.00 1.47 O ATOM 922 CB MET A 60 63.580 -4.178 6.115 1.00 1.09 C ATOM 923 CG MET A 60 63.239 -5.667 6.028 1.00 1.42 C ATOM 924 SD MET A 60 64.719 -6.599 5.567 1.00 1.89 S ATOM 925 CE MET A 60 64.748 -6.134 3.818 1.00 1.71 C ATOM 0 H MET A 60 61.852 -4.667 7.720 1.00 1.08 H new ATOM 0 HA MET A 60 64.612 -4.348 8.034 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.775 -3.583 5.684 1.00 1.09 H new ATOM 0 HB3 MET A 60 64.479 -3.965 5.536 1.00 1.09 H new ATOM 0 HG2 MET A 60 62.858 -6.020 6.986 1.00 1.42 H new ATOM 0 HG3 MET A 60 62.451 -5.828 5.292 1.00 1.42 H new ATOM 0 HE1 MET A 60 64.635 -7.026 3.202 1.00 1.71 H new ATOM 0 HE2 MET A 60 63.929 -5.445 3.611 1.00 1.71 H new ATOM 0 HE3 MET A 60 65.697 -5.650 3.586 1.00 1.71 H new ATOM 935 N ILE A 61 63.209 -1.432 7.495 1.00 0.91 N ATOM 936 CA ILE A 61 63.512 0.027 7.596 1.00 0.95 C ATOM 937 C ILE A 61 63.539 0.467 9.063 1.00 0.94 C ATOM 938 O ILE A 61 63.887 1.587 9.377 1.00 1.06 O ATOM 939 CB ILE A 61 62.375 0.725 6.849 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.408 0.315 5.374 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.550 2.240 6.957 1.00 1.55 C ATOM 942 CD1 ILE A 61 60.983 0.309 4.818 1.00 1.56 C ATOM 0 H ILE A 61 62.242 -1.661 7.264 1.00 0.91 H new ATOM 0 HA ILE A 61 64.487 0.272 7.175 1.00 0.95 H new ATOM 0 HB ILE A 61 61.420 0.436 7.288 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.029 1.008 4.806 1.00 1.35 H new ATOM 0 HG13 ILE A 61 62.855 -0.673 5.270 1.00 1.35 H new ATOM 0 HG21 ILE A 61 61.740 2.739 6.425 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.530 2.535 8.006 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.505 2.528 6.517 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.003 0.017 3.768 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.376 -0.401 5.380 1.00 1.56 H new ATOM 0 HD13 ILE A 61 60.553 1.306 4.909 1.00 1.56 H new ATOM 954 N ASP A 62 63.175 -0.405 9.963 1.00 1.09 N ATOM 955 CA ASP A 62 63.183 -0.029 11.407 1.00 1.09 C ATOM 956 C ASP A 62 64.444 -0.569 12.088 1.00 1.11 C ATOM 957 O ASP A 62 64.595 -0.487 13.290 1.00 1.24 O ATOM 958 CB ASP A 62 61.934 -0.685 11.996 1.00 1.22 C ATOM 959 CG ASP A 62 61.321 0.240 13.049 1.00 1.40 C ATOM 960 OD1 ASP A 62 61.724 1.390 13.105 1.00 1.87 O ATOM 961 OD2 ASP A 62 60.459 -0.218 13.782 1.00 1.91 O ATOM 0 H ASP A 62 62.873 -1.359 9.763 1.00 1.09 H new ATOM 0 HA ASP A 62 63.182 1.051 11.551 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.209 -0.886 11.207 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.191 -1.644 12.445 1.00 1.22 H new ATOM 966 N GLU A 63 65.352 -1.119 11.327 1.00 1.18 N ATOM 967 CA GLU A 63 66.602 -1.661 11.931 1.00 1.31 C ATOM 968 C GLU A 63 67.824 -0.955 11.338 1.00 1.18 C ATOM 969 O GLU A 63 68.879 -0.907 11.940 1.00 1.41 O ATOM 970 CB GLU A 63 66.610 -3.146 11.562 1.00 1.50 C ATOM 971 CG GLU A 63 66.108 -3.971 12.748 1.00 1.93 C ATOM 972 CD GLU A 63 66.556 -5.424 12.584 1.00 1.91 C ATOM 973 OE1 GLU A 63 66.693 -5.857 11.452 1.00 2.24 O ATOM 974 OE2 GLU A 63 66.755 -6.080 13.593 1.00 2.33 O ATOM 0 H GLU A 63 65.282 -1.216 10.314 1.00 1.18 H new ATOM 0 HA GLU A 63 66.639 -1.509 13.010 1.00 1.31 H new ATOM 0 HB2 GLU A 63 65.977 -3.318 10.692 1.00 1.50 H new ATOM 0 HB3 GLU A 63 67.618 -3.458 11.289 1.00 1.50 H new ATOM 0 HG2 GLU A 63 66.498 -3.562 13.680 1.00 1.93 H new ATOM 0 HG3 GLU A 63 65.021 -3.919 12.807 1.00 1.93 H new ATOM 981 N VAL A 64 67.691 -0.406 10.162 1.00 0.93 N ATOM 982 CA VAL A 64 68.846 0.295 9.532 1.00 0.92 C ATOM 983 C VAL A 64 68.710 1.811 9.715 1.00 0.95 C ATOM 984 O VAL A 64 69.687 2.532 9.742 1.00 1.37 O ATOM 985 CB VAL A 64 68.782 -0.092 8.051 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.738 0.764 7.328 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.151 0.131 7.408 1.00 1.51 C ATOM 0 H VAL A 64 66.833 -0.412 9.610 1.00 0.93 H new ATOM 0 HA VAL A 64 69.800 0.015 9.979 1.00 0.92 H new ATOM 0 HB VAL A 64 68.502 -1.142 7.970 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.701 0.481 6.276 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.760 0.605 7.782 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.010 1.816 7.411 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.107 -0.144 6.354 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.428 1.181 7.498 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.895 -0.485 7.913 1.00 1.51 H new ATOM 997 N ASP A 65 67.505 2.297 9.840 1.00 0.96 N ATOM 998 CA ASP A 65 67.306 3.763 10.023 1.00 1.02 C ATOM 999 C ASP A 65 67.805 4.194 11.405 1.00 1.06 C ATOM 1000 O ASP A 65 67.152 3.978 12.406 1.00 1.22 O ATOM 1001 CB ASP A 65 65.797 3.977 9.905 1.00 1.24 C ATOM 1002 CG ASP A 65 65.519 5.198 9.025 1.00 1.68 C ATOM 1003 OD1 ASP A 65 66.224 5.367 8.043 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.609 5.941 9.348 1.00 1.96 O ATOM 0 H ASP A 65 66.649 1.742 9.823 1.00 0.96 H new ATOM 0 HA ASP A 65 67.858 4.350 9.289 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.326 3.092 9.476 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.362 4.122 10.894 1.00 1.24 H new ATOM 1009 N GLU A 66 68.960 4.800 11.467 1.00 1.15 N ATOM 1010 CA GLU A 66 69.499 5.240 12.785 1.00 1.37 C ATOM 1011 C GLU A 66 69.110 6.695 13.059 1.00 1.34 C ATOM 1012 O GLU A 66 69.288 7.200 14.149 1.00 1.62 O ATOM 1013 CB GLU A 66 71.018 5.106 12.655 1.00 1.74 C ATOM 1014 CG GLU A 66 71.453 3.728 13.157 1.00 1.95 C ATOM 1015 CD GLU A 66 71.066 3.574 14.628 1.00 2.73 C ATOM 1016 OE1 GLU A 66 71.410 4.448 15.406 1.00 3.39 O ATOM 1017 OE2 GLU A 66 70.432 2.583 14.952 1.00 3.12 O ATOM 0 H GLU A 66 69.552 5.009 10.663 1.00 1.15 H new ATOM 0 HA GLU A 66 69.105 4.647 13.611 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.318 5.237 11.615 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.513 5.888 13.231 1.00 1.74 H new ATOM 0 HG2 GLU A 66 70.980 2.947 12.562 1.00 1.95 H new ATOM 0 HG3 GLU A 66 72.530 3.610 13.039 1.00 1.95 H new ATOM 1024 N ASP A 67 68.579 7.372 12.079 1.00 1.42 N ATOM 1025 CA ASP A 67 68.178 8.793 12.287 1.00 1.67 C ATOM 1026 C ASP A 67 66.837 8.859 13.025 1.00 1.70 C ATOM 1027 O ASP A 67 66.654 9.650 13.930 1.00 2.12 O ATOM 1028 CB ASP A 67 68.053 9.379 10.882 1.00 2.50 C ATOM 1029 CG ASP A 67 66.834 8.777 10.182 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.612 7.587 10.339 1.00 3.83 O ATOM 1031 OD2 ASP A 67 66.144 9.515 9.500 1.00 3.45 O ATOM 0 H ASP A 67 68.405 7.004 11.144 1.00 1.42 H new ATOM 0 HA ASP A 67 68.898 9.344 12.892 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.955 10.463 10.937 1.00 2.50 H new ATOM 0 HB3 ASP A 67 68.955 9.169 10.308 1.00 2.50 H new ATOM 1036 N GLY A 68 65.899 8.035 12.647 1.00 1.77 N ATOM 1037 CA GLY A 68 64.574 8.050 13.331 1.00 2.43 C ATOM 1038 C GLY A 68 63.592 8.911 12.533 1.00 2.01 C ATOM 1039 O GLY A 68 62.706 9.531 13.085 1.00 2.65 O ATOM 0 H GLY A 68 65.992 7.352 11.895 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.190 7.034 13.423 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.680 8.444 14.342 1.00 2.43 H new ATOM 1043 N SER A 69 63.740 8.954 11.236 1.00 1.59 N ATOM 1044 CA SER A 69 62.811 9.775 10.407 1.00 1.99 C ATOM 1045 C SER A 69 61.733 8.885 9.783 1.00 1.42 C ATOM 1046 O SER A 69 60.616 9.307 9.561 1.00 1.97 O ATOM 1047 CB SER A 69 63.687 10.393 9.319 1.00 2.89 C ATOM 1048 OG SER A 69 64.094 9.377 8.412 1.00 3.53 O ATOM 0 H SER A 69 64.463 8.457 10.715 1.00 1.59 H new ATOM 0 HA SER A 69 62.297 10.534 10.996 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.136 11.170 8.789 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.560 10.869 9.765 1.00 2.89 H new ATOM 0 HG SER A 69 65.064 9.252 8.474 1.00 3.53 H new ATOM 1054 N GLY A 70 62.061 7.654 9.496 1.00 1.23 N ATOM 1055 CA GLY A 70 61.055 6.740 8.884 1.00 1.51 C ATOM 1056 C GLY A 70 61.299 6.649 7.377 1.00 1.28 C ATOM 1057 O GLY A 70 60.973 5.665 6.743 1.00 1.42 O ATOM 0 H GLY A 70 62.980 7.243 9.659 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.125 5.750 9.335 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.048 7.108 9.079 1.00 1.51 H new ATOM 1061 N THR A 71 61.873 7.669 6.798 1.00 1.12 N ATOM 1062 CA THR A 71 62.140 7.643 5.332 1.00 0.98 C ATOM 1063 C THR A 71 63.514 7.027 5.056 1.00 0.88 C ATOM 1064 O THR A 71 64.456 7.232 5.795 1.00 0.92 O ATOM 1065 CB THR A 71 62.116 9.110 4.900 1.00 1.11 C ATOM 1066 OG1 THR A 71 62.806 9.896 5.862 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.668 9.589 4.793 1.00 1.34 C ATOM 0 H THR A 71 62.169 8.519 7.278 1.00 1.12 H new ATOM 0 HA THR A 71 61.408 7.045 4.789 1.00 0.98 H new ATOM 0 HB THR A 71 62.602 9.211 3.930 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.510 9.357 6.280 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.652 10.634 4.485 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.139 8.986 4.056 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.179 9.489 5.762 1.00 1.34 H new ATOM 1075 N VAL A 72 63.638 6.275 3.995 1.00 0.83 N ATOM 1076 CA VAL A 72 64.955 5.651 3.675 1.00 0.76 C ATOM 1077 C VAL A 72 65.745 6.555 2.726 1.00 0.68 C ATOM 1078 O VAL A 72 65.320 6.833 1.622 1.00 0.72 O ATOM 1079 CB VAL A 72 64.621 4.322 2.991 1.00 0.79 C ATOM 1080 CG1 VAL A 72 65.839 3.398 3.057 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.441 3.655 3.704 1.00 1.02 C ATOM 0 H VAL A 72 62.887 6.066 3.338 1.00 0.83 H new ATOM 0 HA VAL A 72 65.566 5.503 4.566 1.00 0.76 H new ATOM 0 HB VAL A 72 64.356 4.509 1.950 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.604 2.451 2.571 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.680 3.868 2.548 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.101 3.216 4.099 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.207 2.710 3.214 1.00 1.02 H new ATOM 0 HG22 VAL A 72 63.703 3.469 4.745 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.572 4.311 3.661 1.00 1.02 H new ATOM 1091 N ASP A 73 66.889 7.018 3.146 1.00 0.72 N ATOM 1092 CA ASP A 73 67.702 7.905 2.266 1.00 0.76 C ATOM 1093 C ASP A 73 68.823 7.106 1.596 1.00 0.83 C ATOM 1094 O ASP A 73 69.001 5.933 1.856 1.00 1.49 O ATOM 1095 CB ASP A 73 68.285 8.963 3.202 1.00 0.98 C ATOM 1096 CG ASP A 73 68.460 10.278 2.441 1.00 1.30 C ATOM 1097 OD1 ASP A 73 68.733 10.220 1.253 1.00 1.99 O ATOM 1098 OD2 ASP A 73 68.315 11.321 3.058 1.00 1.89 O ATOM 0 H ASP A 73 67.297 6.821 4.060 1.00 0.72 H new ATOM 0 HA ASP A 73 67.108 8.349 1.467 1.00 0.76 H new ATOM 0 HB2 ASP A 73 67.625 9.111 4.057 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.245 8.627 3.594 1.00 0.98 H new ATOM 1103 N PHE A 74 69.581 7.732 0.737 1.00 0.67 N ATOM 1104 CA PHE A 74 70.689 7.005 0.054 1.00 0.64 C ATOM 1105 C PHE A 74 71.593 6.332 1.088 1.00 0.73 C ATOM 1106 O PHE A 74 72.238 5.340 0.813 1.00 0.87 O ATOM 1107 CB PHE A 74 71.458 8.084 -0.710 1.00 0.79 C ATOM 1108 CG PHE A 74 72.374 7.432 -1.721 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.835 6.827 -2.863 1.00 1.68 C ATOM 1110 CD2 PHE A 74 73.759 7.434 -1.516 1.00 1.33 C ATOM 1111 CE1 PHE A 74 72.682 6.223 -3.801 1.00 1.78 C ATOM 1112 CE2 PHE A 74 74.606 6.830 -2.454 1.00 1.45 C ATOM 1113 CZ PHE A 74 74.068 6.226 -3.596 1.00 1.20 C ATOM 0 H PHE A 74 69.481 8.714 0.479 1.00 0.67 H new ATOM 0 HA PHE A 74 70.323 6.220 -0.608 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.761 8.754 -1.214 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.039 8.692 -0.016 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.767 6.826 -3.021 1.00 1.68 H new ATOM 0 HD2 PHE A 74 74.174 7.901 -0.635 1.00 1.33 H new ATOM 0 HE1 PHE A 74 72.267 5.755 -4.682 1.00 1.78 H new ATOM 0 HE2 PHE A 74 75.674 6.830 -2.296 1.00 1.45 H new ATOM 0 HZ PHE A 74 74.722 5.762 -4.320 1.00 1.20 H new ATOM 1123 N ASP A 75 71.642 6.862 2.279 1.00 0.94 N ATOM 1124 CA ASP A 75 72.501 6.251 3.332 1.00 1.11 C ATOM 1125 C ASP A 75 71.807 5.024 3.929 1.00 0.90 C ATOM 1126 O ASP A 75 72.336 3.931 3.915 1.00 0.94 O ATOM 1127 CB ASP A 75 72.668 7.342 4.390 1.00 1.45 C ATOM 1128 CG ASP A 75 73.470 6.794 5.571 1.00 2.16 C ATOM 1129 OD1 ASP A 75 73.827 5.629 5.529 1.00 2.78 O ATOM 1130 OD2 ASP A 75 73.714 7.550 6.498 1.00 2.66 O ATOM 0 H ASP A 75 71.124 7.692 2.569 1.00 0.94 H new ATOM 0 HA ASP A 75 73.461 5.915 2.941 1.00 1.11 H new ATOM 0 HB2 ASP A 75 73.178 8.204 3.960 1.00 1.45 H new ATOM 0 HB3 ASP A 75 71.691 7.686 4.729 1.00 1.45 H new ATOM 1135 N GLU A 76 70.622 5.196 4.449 1.00 0.81 N ATOM 1136 CA GLU A 76 69.894 4.038 5.041 1.00 0.76 C ATOM 1137 C GLU A 76 69.421 3.095 3.932 1.00 0.62 C ATOM 1138 O GLU A 76 69.388 1.892 4.096 1.00 0.61 O ATOM 1139 CB GLU A 76 68.697 4.652 5.769 1.00 0.93 C ATOM 1140 CG GLU A 76 69.193 5.573 6.885 1.00 1.09 C ATOM 1141 CD GLU A 76 68.337 6.842 6.918 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.434 6.945 6.103 1.00 1.93 O ATOM 1143 OE2 GLU A 76 68.601 7.689 7.756 1.00 2.25 O ATOM 0 H GLU A 76 70.127 6.087 4.489 1.00 0.81 H new ATOM 0 HA GLU A 76 70.522 3.453 5.713 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.081 5.214 5.067 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.069 3.865 6.186 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.139 5.060 7.845 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.239 5.831 6.720 1.00 1.09 H new ATOM 1150 N PHE A 77 69.053 3.637 2.802 1.00 0.59 N ATOM 1151 CA PHE A 77 68.580 2.777 1.678 1.00 0.57 C ATOM 1152 C PHE A 77 69.659 1.760 1.293 1.00 0.59 C ATOM 1153 O PHE A 77 69.386 0.592 1.101 1.00 0.71 O ATOM 1154 CB PHE A 77 68.327 3.747 0.523 1.00 0.62 C ATOM 1155 CG PHE A 77 67.795 2.985 -0.667 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.571 2.311 -0.577 1.00 1.42 C ATOM 1157 CD2 PHE A 77 68.524 2.955 -1.862 1.00 1.51 C ATOM 1158 CE1 PHE A 77 66.077 1.606 -1.681 1.00 1.60 C ATOM 1159 CE2 PHE A 77 68.030 2.250 -2.966 1.00 1.76 C ATOM 1160 CZ PHE A 77 66.807 1.575 -2.876 1.00 1.37 C ATOM 0 H PHE A 77 69.059 4.638 2.608 1.00 0.59 H new ATOM 0 HA PHE A 77 67.689 2.208 1.942 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.613 4.513 0.827 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.251 4.260 0.256 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.008 2.335 0.344 1.00 1.42 H new ATOM 0 HD2 PHE A 77 69.468 3.476 -1.932 1.00 1.51 H new ATOM 0 HE1 PHE A 77 65.133 1.086 -1.611 1.00 1.60 H new ATOM 0 HE2 PHE A 77 68.593 2.227 -3.888 1.00 1.76 H new ATOM 0 HZ PHE A 77 66.426 1.031 -3.728 1.00 1.37 H new ATOM 1170 N LEU A 78 70.884 2.198 1.175 1.00 0.57 N ATOM 1171 CA LEU A 78 71.981 1.260 0.796 1.00 0.62 C ATOM 1172 C LEU A 78 72.157 0.176 1.865 1.00 0.61 C ATOM 1173 O LEU A 78 72.064 -1.004 1.585 1.00 0.68 O ATOM 1174 CB LEU A 78 73.234 2.132 0.709 1.00 0.66 C ATOM 1175 CG LEU A 78 73.541 2.440 -0.758 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.606 3.536 -0.838 1.00 1.10 C ATOM 1177 CD2 LEU A 78 74.064 1.176 -1.445 1.00 1.34 C ATOM 0 H LEU A 78 71.173 3.165 1.325 1.00 0.57 H new ATOM 0 HA LEU A 78 71.772 0.745 -0.142 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.084 3.059 1.262 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.079 1.620 1.169 1.00 0.66 H new ATOM 0 HG LEU A 78 72.632 2.778 -1.255 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.825 3.755 -1.883 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.238 4.437 -0.347 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.515 3.197 -0.341 1.00 1.10 H new ATOM 0 HD21 LEU A 78 74.283 1.394 -2.490 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.973 0.840 -0.946 1.00 1.34 H new ATOM 0 HD23 LEU A 78 73.309 0.392 -1.389 1.00 1.34 H new ATOM 1189 N VAL A 79 72.414 0.562 3.085 1.00 0.64 N ATOM 1190 CA VAL A 79 72.600 -0.453 4.163 1.00 0.68 C ATOM 1191 C VAL A 79 71.432 -1.443 4.173 1.00 0.78 C ATOM 1192 O VAL A 79 71.584 -2.591 4.540 1.00 0.92 O ATOM 1193 CB VAL A 79 72.637 0.348 5.465 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.896 -0.601 6.637 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.760 1.385 5.395 1.00 0.91 C ATOM 0 H VAL A 79 72.503 1.534 3.382 1.00 0.64 H new ATOM 0 HA VAL A 79 73.508 -1.039 4.020 1.00 0.68 H new ATOM 0 HB VAL A 79 71.682 0.854 5.608 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.923 -0.032 7.567 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.099 -1.342 6.688 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.851 -1.105 6.492 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.786 1.956 6.323 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.715 0.878 5.253 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.580 2.060 4.559 1.00 0.91 H new ATOM 1205 N MET A 80 70.266 -1.010 3.774 1.00 0.82 N ATOM 1206 CA MET A 80 69.093 -1.931 3.764 1.00 0.93 C ATOM 1207 C MET A 80 69.293 -3.033 2.720 1.00 0.92 C ATOM 1208 O MET A 80 68.897 -4.165 2.916 1.00 0.99 O ATOM 1209 CB MET A 80 67.898 -1.051 3.395 1.00 1.04 C ATOM 1210 CG MET A 80 66.880 -1.070 4.538 1.00 1.05 C ATOM 1211 SD MET A 80 65.485 -2.132 4.086 1.00 1.64 S ATOM 1212 CE MET A 80 64.828 -1.094 2.757 1.00 1.27 C ATOM 0 H MET A 80 70.075 -0.060 3.455 1.00 0.82 H new ATOM 0 HA MET A 80 68.951 -2.427 4.724 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.229 -0.030 3.205 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.436 -1.412 2.476 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.349 -1.437 5.451 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.529 -0.059 4.744 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.838 -1.451 2.472 1.00 1.27 H new ATOM 0 HE2 MET A 80 64.756 -0.063 3.102 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.493 -1.143 1.895 1.00 1.27 H new ATOM 1222 N MET A 81 69.907 -2.715 1.613 1.00 0.86 N ATOM 1223 CA MET A 81 70.131 -3.748 0.563 1.00 0.88 C ATOM 1224 C MET A 81 71.246 -4.704 0.995 1.00 0.90 C ATOM 1225 O MET A 81 71.045 -5.897 1.106 1.00 1.04 O ATOM 1226 CB MET A 81 70.550 -2.966 -0.682 1.00 0.86 C ATOM 1227 CG MET A 81 69.521 -3.187 -1.792 1.00 0.97 C ATOM 1228 SD MET A 81 69.651 -1.854 -3.009 1.00 1.31 S ATOM 1229 CE MET A 81 67.890 -1.442 -3.082 1.00 0.93 C ATOM 0 H MET A 81 70.263 -1.785 1.391 1.00 0.86 H new ATOM 0 HA MET A 81 69.243 -4.353 0.383 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.627 -1.904 -0.449 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.536 -3.292 -1.015 1.00 0.86 H new ATOM 0 HG2 MET A 81 69.690 -4.151 -2.273 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.516 -3.213 -1.371 1.00 0.97 H new ATOM 0 HE1 MET A 81 67.702 -0.798 -3.941 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.306 -2.357 -3.180 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.600 -0.923 -2.169 1.00 0.93 H new ATOM 1239 N VAL A 82 72.418 -4.189 1.242 1.00 0.81 N ATOM 1240 CA VAL A 82 73.543 -5.068 1.669 1.00 0.87 C ATOM 1241 C VAL A 82 73.088 -5.983 2.811 1.00 0.93 C ATOM 1242 O VAL A 82 73.617 -7.059 3.006 1.00 1.06 O ATOM 1243 CB VAL A 82 74.633 -4.110 2.147 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.020 -3.051 3.064 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.698 -4.895 2.915 1.00 1.38 C ATOM 0 H VAL A 82 72.646 -3.198 1.167 1.00 0.81 H new ATOM 0 HA VAL A 82 73.896 -5.714 0.865 1.00 0.87 H new ATOM 0 HB VAL A 82 75.089 -3.622 1.286 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.799 -2.369 3.404 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.261 -2.491 2.517 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.562 -3.537 3.926 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.477 -4.213 3.257 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.240 -5.384 3.775 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.137 -5.648 2.261 1.00 1.38 H new ATOM 1255 N ARG A 83 72.110 -5.563 3.565 1.00 0.92 N ATOM 1256 CA ARG A 83 71.620 -6.408 4.691 1.00 1.06 C ATOM 1257 C ARG A 83 71.017 -7.708 4.152 1.00 1.17 C ATOM 1258 O ARG A 83 71.610 -8.765 4.246 1.00 1.35 O ATOM 1259 CB ARG A 83 70.544 -5.566 5.379 1.00 1.12 C ATOM 1260 CG ARG A 83 71.149 -4.850 6.588 1.00 1.21 C ATOM 1261 CD ARG A 83 70.097 -3.932 7.216 1.00 1.42 C ATOM 1262 NE ARG A 83 69.339 -4.804 8.155 1.00 1.54 N ATOM 1263 CZ ARG A 83 69.793 -5.014 9.361 1.00 1.90 C ATOM 1264 NH1 ARG A 83 70.247 -4.017 10.071 1.00 2.73 N ATOM 1265 NH2 ARG A 83 69.793 -6.222 9.856 1.00 1.93 N ATOM 0 H ARG A 83 71.629 -4.671 3.450 1.00 0.92 H new ATOM 0 HA ARG A 83 72.420 -6.687 5.376 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.135 -4.837 4.679 1.00 1.12 H new ATOM 0 HB3 ARG A 83 69.718 -6.202 5.696 1.00 1.12 H new ATOM 0 HG2 ARG A 83 71.495 -5.579 7.321 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.019 -4.268 6.282 1.00 1.21 H new ATOM 0 HD2 ARG A 83 70.563 -3.098 7.740 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.442 -3.505 6.457 1.00 1.42 H new ATOM 0 HE ARG A 83 68.465 -5.237 7.856 1.00 1.54 H new ATOM 0 HH11 ARG A 83 70.247 -3.073 9.684 1.00 2.73 H new ATOM 0 HH12 ARG A 83 70.602 -4.182 11.013 1.00 2.73 H new ATOM 0 HH21 ARG A 83 69.439 -7.001 9.301 1.00 1.93 H new ATOM 0 HH22 ARG A 83 70.147 -6.387 10.798 1.00 1.93 H new ATOM 1279 N CYS A 84 69.841 -7.639 3.588 1.00 1.21 N ATOM 1280 CA CYS A 84 69.201 -8.872 3.043 1.00 1.46 C ATOM 1281 C CYS A 84 70.078 -9.484 1.950 1.00 1.52 C ATOM 1282 O CYS A 84 69.896 -10.619 1.558 1.00 1.97 O ATOM 1283 CB CYS A 84 67.867 -8.401 2.462 1.00 1.72 C ATOM 1284 SG CYS A 84 67.013 -9.802 1.697 1.00 2.58 S ATOM 0 H CYS A 84 69.296 -6.783 3.481 1.00 1.21 H new ATOM 0 HA CYS A 84 69.065 -9.639 3.805 1.00 1.46 H new ATOM 0 HB2 CYS A 84 67.248 -7.969 3.248 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.036 -7.617 1.724 1.00 1.72 H new ATOM 0 HG CYS A 84 67.882 -10.706 1.355 1.00 2.58 H new ATOM 1290 N MET A 85 71.032 -8.743 1.456 1.00 1.31 N ATOM 1291 CA MET A 85 71.922 -9.286 0.392 1.00 1.51 C ATOM 1292 C MET A 85 72.736 -10.460 0.944 1.00 1.66 C ATOM 1293 O MET A 85 72.401 -11.035 1.960 1.00 2.46 O ATOM 1294 CB MET A 85 72.842 -8.125 0.013 1.00 1.47 C ATOM 1295 CG MET A 85 72.291 -7.417 -1.225 1.00 1.57 C ATOM 1296 SD MET A 85 73.652 -7.024 -2.352 1.00 1.89 S ATOM 1297 CE MET A 85 73.429 -5.228 -2.359 1.00 1.57 C ATOM 0 H MET A 85 71.233 -7.785 1.743 1.00 1.31 H new ATOM 0 HA MET A 85 71.365 -9.658 -0.468 1.00 1.51 H new ATOM 0 HB2 MET A 85 72.918 -7.422 0.843 1.00 1.47 H new ATOM 0 HB3 MET A 85 73.848 -8.495 -0.185 1.00 1.47 H new ATOM 0 HG2 MET A 85 71.562 -8.053 -1.726 1.00 1.57 H new ATOM 0 HG3 MET A 85 71.771 -6.504 -0.934 1.00 1.57 H new ATOM 0 HE1 MET A 85 74.082 -4.783 -3.110 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.391 -4.991 -2.594 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.679 -4.826 -1.377 1.00 1.57 H new