USER MOD reduce.3.24.130724 H: found=0, std=0, add=547, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 542 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 34 TYR OH : rot -135:sc= 1.24 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 1.01 USER MOD Set 2.1: A 25 SER OG : rot 86:sc= 0.0705 USER MOD Set 2.2: A 28 LYS NZ :NH3+ 176:sc= 0.889 (180deg=0.743) USER MOD Set 3.1: A 15 CYS SG : rot 180:sc= 0 USER MOD Set 3.2: A 17 SER OG : rot 180:sc= 0.0338 USER MOD Set 3.3: A 18 CYS SG : rot -90:sc= 0.01 USER MOD Single : A 13 MET CE :methyl 171:sc= -1.37 (180deg=-1.72) USER MOD Single : A 14 THR OG1 : rot -31:sc= 0.698 USER MOD Single : A 20 HIS : no HD1:sc= -0.94 K(o=-0.94,f=-1.6) USER MOD Single : A 21 LYS NZ :NH3+ -174:sc= 1.22 (180deg=1.1) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -78:sc= 1.12 USER MOD Single : A 29 HIS : no HE2:sc= 0.192 K(o=0.19,f=-5.8!) USER MOD Single : A 35 CYS SG : rot 180:sc= -0.014 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.123 USER MOD Single : A 42 ASN : amide:sc= 1.01 K(o=1,f=-0.0047) USER MOD Single : A 43 LYS NZ :NH3+ 139:sc= 0.98 (180deg=-3.59!) USER MOD Single : A 45 HIS : no HE2:sc= -1.27 K(o=-1.3,f=-2.9) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= 1.01! C(o=1!,f=-13!) USER MOD Single : A 61 THR OG1 : rot 77:sc= 1.15 USER MOD Single : A 64 SER OG : rot 75:sc= 1.1 USER MOD Single : A 70 SER OG : rot -37:sc= -0.0312 USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 5 -9.390 -2.269 -5.917 1.00 1.09 N ATOM 47 CA VAL A 5 -8.662 -1.022 -6.074 1.00 1.01 C ATOM 48 C VAL A 5 -8.929 -0.197 -4.815 1.00 1.02 C ATOM 49 O VAL A 5 -10.079 -0.117 -4.385 1.00 1.58 O ATOM 50 CB VAL A 5 -9.169 -0.247 -7.311 1.00 1.53 C ATOM 51 CG1 VAL A 5 -8.241 0.934 -7.617 1.00 1.91 C ATOM 52 CG2 VAL A 5 -9.298 -1.119 -8.567 1.00 2.80 C ATOM 0 HA VAL A 5 -7.598 -1.216 -6.213 1.00 1.01 H new ATOM 0 HB VAL A 5 -10.168 0.105 -7.055 1.00 1.53 H new ATOM 0 HG11 VAL A 5 -8.611 1.470 -8.491 1.00 1.91 H new ATOM 0 HG12 VAL A 5 -8.216 1.608 -6.761 1.00 1.91 H new ATOM 0 HG13 VAL A 5 -7.235 0.564 -7.817 1.00 1.91 H new ATOM 0 HG21 VAL A 5 -9.659 -0.511 -9.397 1.00 2.80 H new ATOM 0 HG22 VAL A 5 -8.324 -1.538 -8.821 1.00 2.80 H new ATOM 0 HG23 VAL A 5 -10.003 -1.928 -8.377 1.00 2.80 H new ATOM 62 N LEU A 6 -7.902 0.434 -4.244 1.00 0.79 N ATOM 63 CA LEU A 6 -8.064 1.514 -3.281 1.00 0.90 C ATOM 64 C LEU A 6 -6.801 2.367 -3.325 1.00 0.89 C ATOM 65 O LEU A 6 -5.848 1.984 -4.006 1.00 1.23 O ATOM 66 CB LEU A 6 -8.387 0.991 -1.870 1.00 1.07 C ATOM 67 CG LEU A 6 -7.192 0.501 -1.034 1.00 1.76 C ATOM 68 CD1 LEU A 6 -7.703 0.028 0.332 1.00 2.61 C ATOM 69 CD2 LEU A 6 -6.414 -0.622 -1.724 1.00 3.44 C ATOM 0 H LEU A 6 -6.928 0.205 -4.441 1.00 0.79 H new ATOM 0 HA LEU A 6 -8.924 2.129 -3.548 1.00 0.90 H new ATOM 0 HB2 LEU A 6 -8.888 1.786 -1.317 1.00 1.07 H new ATOM 0 HB3 LEU A 6 -9.098 0.170 -1.964 1.00 1.07 H new ATOM 0 HG LEU A 6 -6.499 1.334 -0.915 1.00 1.76 H new ATOM 0 HD11 LEU A 6 -6.864 -0.322 0.933 1.00 2.61 H new ATOM 0 HD12 LEU A 6 -8.195 0.856 0.843 1.00 2.61 H new ATOM 0 HD13 LEU A 6 -8.414 -0.787 0.192 1.00 2.61 H new ATOM 0 HD21 LEU A 6 -5.582 -0.930 -1.091 1.00 3.44 H new ATOM 0 HD22 LEU A 6 -7.075 -1.472 -1.893 1.00 3.44 H new ATOM 0 HD23 LEU A 6 -6.030 -0.265 -2.680 1.00 3.44 H new ATOM 81 N GLU A 7 -6.783 3.478 -2.583 1.00 0.79 N ATOM 82 CA GLU A 7 -5.573 4.239 -2.335 1.00 0.76 C ATOM 83 C GLU A 7 -5.477 4.532 -0.845 1.00 0.79 C ATOM 84 O GLU A 7 -6.499 4.736 -0.190 1.00 1.24 O ATOM 85 CB GLU A 7 -5.561 5.553 -3.118 1.00 0.88 C ATOM 86 CG GLU A 7 -5.731 5.355 -4.627 1.00 0.90 C ATOM 87 CD GLU A 7 -5.215 6.581 -5.356 1.00 1.42 C ATOM 88 OE1 GLU A 7 -5.640 7.706 -5.008 1.00 2.47 O ATOM 89 OE2 GLU A 7 -4.278 6.443 -6.175 1.00 2.11 O ATOM 0 H GLU A 7 -7.614 3.869 -2.140 1.00 0.79 H new ATOM 0 HA GLU A 7 -4.719 3.649 -2.667 1.00 0.76 H new ATOM 0 HB2 GLU A 7 -6.361 6.196 -2.750 1.00 0.88 H new ATOM 0 HB3 GLU A 7 -4.622 6.073 -2.929 1.00 0.88 H new ATOM 0 HG2 GLU A 7 -5.187 4.469 -4.952 1.00 0.90 H new ATOM 0 HG3 GLU A 7 -6.781 5.190 -4.868 1.00 0.90 H new ATOM 96 N LEU A 8 -4.249 4.570 -0.330 1.00 0.54 N ATOM 97 CA LEU A 8 -3.929 5.049 1.003 1.00 0.57 C ATOM 98 C LEU A 8 -2.746 6.001 0.857 1.00 0.50 C ATOM 99 O LEU A 8 -1.764 5.682 0.187 1.00 0.48 O ATOM 100 CB LEU A 8 -3.616 3.903 1.985 1.00 0.67 C ATOM 101 CG LEU A 8 -3.087 2.642 1.291 1.00 0.66 C ATOM 102 CD1 LEU A 8 -2.290 1.779 2.269 1.00 0.95 C ATOM 103 CD2 LEU A 8 -4.226 1.804 0.684 1.00 1.35 C ATOM 0 H LEU A 8 -3.428 4.258 -0.849 1.00 0.54 H new ATOM 0 HA LEU A 8 -4.791 5.560 1.431 1.00 0.57 H new ATOM 0 HB2 LEU A 8 -2.880 4.246 2.712 1.00 0.67 H new ATOM 0 HB3 LEU A 8 -4.519 3.652 2.541 1.00 0.67 H new ATOM 0 HG LEU A 8 -2.435 2.974 0.483 1.00 0.66 H new ATOM 0 HD11 LEU A 8 -1.924 0.890 1.755 1.00 0.95 H new ATOM 0 HD12 LEU A 8 -1.444 2.350 2.652 1.00 0.95 H new ATOM 0 HD13 LEU A 8 -2.932 1.481 3.098 1.00 0.95 H new ATOM 0 HD21 LEU A 8 -3.810 0.920 0.202 1.00 1.35 H new ATOM 0 HD22 LEU A 8 -4.913 1.498 1.473 1.00 1.35 H new ATOM 0 HD23 LEU A 8 -4.763 2.400 -0.053 1.00 1.35 H new ATOM 115 N VAL A 9 -2.865 7.174 1.472 1.00 0.51 N ATOM 116 CA VAL A 9 -1.829 8.184 1.549 1.00 0.53 C ATOM 117 C VAL A 9 -0.867 7.755 2.658 1.00 0.50 C ATOM 118 O VAL A 9 -1.156 7.902 3.845 1.00 0.65 O ATOM 119 CB VAL A 9 -2.443 9.578 1.759 1.00 0.65 C ATOM 120 CG1 VAL A 9 -1.369 10.648 2.003 1.00 0.87 C ATOM 121 CG2 VAL A 9 -3.239 9.977 0.509 1.00 1.02 C ATOM 0 H VAL A 9 -3.723 7.452 1.948 1.00 0.51 H new ATOM 0 HA VAL A 9 -1.270 8.266 0.617 1.00 0.53 H new ATOM 0 HB VAL A 9 -3.086 9.522 2.637 1.00 0.65 H new ATOM 0 HG11 VAL A 9 -1.847 11.617 2.146 1.00 0.87 H new ATOM 0 HG12 VAL A 9 -0.795 10.391 2.893 1.00 0.87 H new ATOM 0 HG13 VAL A 9 -0.701 10.696 1.143 1.00 0.87 H new ATOM 0 HG21 VAL A 9 -3.675 10.965 0.656 1.00 1.02 H new ATOM 0 HG22 VAL A 9 -2.574 9.998 -0.354 1.00 1.02 H new ATOM 0 HG23 VAL A 9 -4.034 9.251 0.337 1.00 1.02 H new ATOM 131 N VAL A 10 0.262 7.182 2.255 1.00 0.46 N ATOM 132 CA VAL A 10 1.340 6.732 3.108 1.00 0.48 C ATOM 133 C VAL A 10 2.282 7.909 3.342 1.00 0.56 C ATOM 134 O VAL A 10 3.289 8.076 2.645 1.00 0.67 O ATOM 135 CB VAL A 10 2.041 5.511 2.482 1.00 0.49 C ATOM 136 CG1 VAL A 10 1.337 4.227 2.919 1.00 0.91 C ATOM 137 CG2 VAL A 10 2.054 5.535 0.950 1.00 0.76 C ATOM 0 H VAL A 10 0.454 7.013 1.268 1.00 0.46 H new ATOM 0 HA VAL A 10 0.964 6.399 4.075 1.00 0.48 H new ATOM 0 HB VAL A 10 3.073 5.548 2.832 1.00 0.49 H new ATOM 0 HG11 VAL A 10 1.838 3.368 2.473 1.00 0.91 H new ATOM 0 HG12 VAL A 10 1.373 4.144 4.005 1.00 0.91 H new ATOM 0 HG13 VAL A 10 0.298 4.252 2.591 1.00 0.91 H new ATOM 0 HG21 VAL A 10 2.563 4.646 0.576 1.00 0.76 H new ATOM 0 HG22 VAL A 10 1.030 5.550 0.578 1.00 0.76 H new ATOM 0 HG23 VAL A 10 2.579 6.426 0.605 1.00 0.76 H new ATOM 147 N ARG A 11 1.970 8.710 4.365 1.00 0.63 N ATOM 148 CA ARG A 11 2.915 9.725 4.799 1.00 0.59 C ATOM 149 C ARG A 11 4.009 9.029 5.612 1.00 0.49 C ATOM 150 O ARG A 11 3.801 7.926 6.127 1.00 0.68 O ATOM 151 CB ARG A 11 2.240 10.923 5.497 1.00 0.94 C ATOM 152 CG ARG A 11 1.851 10.773 6.977 1.00 1.70 C ATOM 153 CD ARG A 11 0.397 10.345 7.219 1.00 1.87 C ATOM 154 NE ARG A 11 0.183 10.180 8.665 1.00 3.04 N ATOM 155 CZ ARG A 11 -0.961 10.200 9.362 1.00 3.80 C ATOM 156 NH1 ARG A 11 -2.144 10.288 8.754 1.00 4.02 N ATOM 157 NH2 ARG A 11 -0.886 10.111 10.692 1.00 5.07 N ATOM 0 H ARG A 11 1.096 8.674 4.890 1.00 0.63 H new ATOM 0 HA ARG A 11 3.385 10.199 3.937 1.00 0.59 H new ATOM 0 HB2 ARG A 11 2.910 11.779 5.413 1.00 0.94 H new ATOM 0 HB3 ARG A 11 1.337 11.169 4.938 1.00 0.94 H new ATOM 0 HG2 ARG A 11 2.513 10.041 7.440 1.00 1.70 H new ATOM 0 HG3 ARG A 11 2.024 11.723 7.482 1.00 1.70 H new ATOM 0 HD2 ARG A 11 -0.288 11.093 6.820 1.00 1.87 H new ATOM 0 HD3 ARG A 11 0.187 9.411 6.698 1.00 1.87 H new ATOM 0 HE ARG A 11 1.027 10.028 9.217 1.00 3.04 H new ATOM 0 HH11 ARG A 11 -2.192 10.342 7.737 1.00 4.02 H new ATOM 0 HH12 ARG A 11 -3.001 10.301 9.306 1.00 4.02 H new ATOM 0 HH21 ARG A 11 0.023 10.031 11.147 1.00 5.07 H new ATOM 0 HH22 ARG A 11 -1.738 10.123 11.253 1.00 5.07 H new ATOM 171 N GLY A 12 5.196 9.639 5.646 1.00 0.58 N ATOM 172 CA GLY A 12 6.391 9.053 6.231 1.00 0.57 C ATOM 173 C GLY A 12 7.436 8.773 5.153 1.00 0.56 C ATOM 174 O GLY A 12 8.626 8.969 5.389 1.00 0.72 O ATOM 0 H GLY A 12 5.350 10.570 5.259 1.00 0.58 H new ATOM 0 HA2 GLY A 12 6.805 9.729 6.979 1.00 0.57 H new ATOM 0 HA3 GLY A 12 6.134 8.127 6.745 1.00 0.57 H new ATOM 178 N MET A 13 7.015 8.321 3.965 1.00 0.58 N ATOM 179 CA MET A 13 7.949 8.070 2.884 1.00 0.69 C ATOM 180 C MET A 13 8.607 9.382 2.460 1.00 0.96 C ATOM 181 O MET A 13 7.903 10.386 2.332 1.00 1.35 O ATOM 182 CB MET A 13 7.225 7.509 1.666 1.00 1.20 C ATOM 183 CG MET A 13 6.268 6.335 1.895 1.00 1.01 C ATOM 184 SD MET A 13 5.251 6.020 0.434 1.00 1.57 S ATOM 185 CE MET A 13 6.544 5.984 -0.816 1.00 1.40 C ATOM 0 H MET A 13 6.040 8.126 3.739 1.00 0.58 H new ATOM 0 HA MET A 13 8.690 7.355 3.241 1.00 0.69 H new ATOM 0 HB2 MET A 13 6.660 8.320 1.207 1.00 1.20 H new ATOM 0 HB3 MET A 13 7.977 7.195 0.942 1.00 1.20 H new ATOM 0 HG2 MET A 13 6.840 5.440 2.142 1.00 1.01 H new ATOM 0 HG3 MET A 13 5.625 6.549 2.749 1.00 1.01 H new ATOM 0 HE1 MET A 13 6.125 5.643 -1.763 1.00 1.40 H new ATOM 0 HE2 MET A 13 6.957 6.985 -0.942 1.00 1.40 H new ATOM 0 HE3 MET A 13 7.335 5.302 -0.502 1.00 1.40 H new ATOM 195 N THR A 14 9.920 9.360 2.204 1.00 0.92 N ATOM 196 CA THR A 14 10.680 10.554 1.855 1.00 1.29 C ATOM 197 C THR A 14 11.736 10.329 0.764 1.00 1.22 C ATOM 198 O THR A 14 12.387 11.303 0.381 1.00 1.60 O ATOM 199 CB THR A 14 11.291 11.159 3.131 1.00 1.71 C ATOM 200 OG1 THR A 14 11.899 12.404 2.847 1.00 2.41 O ATOM 201 CG2 THR A 14 12.321 10.232 3.786 1.00 2.04 C ATOM 0 H THR A 14 10.482 8.509 2.234 1.00 0.92 H new ATOM 0 HA THR A 14 9.981 11.263 1.411 1.00 1.29 H new ATOM 0 HB THR A 14 10.469 11.296 3.834 1.00 1.71 H new ATOM 0 HG1 THR A 14 12.244 12.398 1.930 1.00 2.41 H new ATOM 0 HG21 THR A 14 12.721 10.707 4.682 1.00 2.04 H new ATOM 0 HG22 THR A 14 11.843 9.291 4.057 1.00 2.04 H new ATOM 0 HG23 THR A 14 13.133 10.038 3.085 1.00 2.04 H new ATOM 209 N CYS A 15 11.937 9.106 0.256 1.00 0.95 N ATOM 210 CA CYS A 15 12.933 8.845 -0.777 1.00 0.90 C ATOM 211 C CYS A 15 12.632 7.518 -1.472 1.00 0.82 C ATOM 212 O CYS A 15 11.821 6.726 -0.985 1.00 0.77 O ATOM 213 CB CYS A 15 14.349 8.868 -0.181 1.00 0.90 C ATOM 214 SG CYS A 15 14.588 7.879 1.316 1.00 1.17 S ATOM 0 H CYS A 15 11.416 8.280 0.550 1.00 0.95 H new ATOM 0 HA CYS A 15 12.884 9.634 -1.527 1.00 0.90 H new ATOM 0 HB2 CYS A 15 15.048 8.519 -0.940 1.00 0.90 H new ATOM 0 HB3 CYS A 15 14.612 9.902 0.043 1.00 0.90 H new ATOM 0 HG CYS A 15 15.822 7.983 1.713 1.00 1.17 H new ATOM 219 N ALA A 16 13.285 7.296 -2.618 1.00 0.87 N ATOM 220 CA ALA A 16 13.120 6.123 -3.471 1.00 0.92 C ATOM 221 C ALA A 16 13.124 4.825 -2.662 1.00 0.83 C ATOM 222 O ALA A 16 12.330 3.923 -2.922 1.00 0.97 O ATOM 223 CB ALA A 16 14.228 6.101 -4.529 1.00 0.98 C ATOM 0 H ALA A 16 13.969 7.957 -2.987 1.00 0.87 H new ATOM 0 HA ALA A 16 12.149 6.192 -3.961 1.00 0.92 H new ATOM 0 HB1 ALA A 16 14.105 5.225 -5.166 1.00 0.98 H new ATOM 0 HB2 ALA A 16 14.168 7.004 -5.137 1.00 0.98 H new ATOM 0 HB3 ALA A 16 15.200 6.059 -4.037 1.00 0.98 H new ATOM 229 N SER A 17 14.006 4.743 -1.664 1.00 0.69 N ATOM 230 CA SER A 17 14.073 3.634 -0.736 1.00 0.73 C ATOM 231 C SER A 17 12.687 3.190 -0.260 1.00 0.75 C ATOM 232 O SER A 17 12.371 2.003 -0.269 1.00 0.95 O ATOM 233 CB SER A 17 14.972 4.046 0.431 1.00 0.80 C ATOM 234 OG SER A 17 16.176 4.573 -0.098 1.00 1.53 O ATOM 0 H SER A 17 14.704 5.465 -1.482 1.00 0.69 H new ATOM 0 HA SER A 17 14.497 2.765 -1.240 1.00 0.73 H new ATOM 0 HB2 SER A 17 14.472 4.790 1.051 1.00 0.80 H new ATOM 0 HB3 SER A 17 15.182 3.188 1.070 1.00 0.80 H new ATOM 0 HG SER A 17 16.765 4.844 0.637 1.00 1.53 H new ATOM 240 N CYS A 18 11.846 4.146 0.135 1.00 0.66 N ATOM 241 CA CYS A 18 10.542 3.865 0.707 1.00 0.66 C ATOM 242 C CYS A 18 9.599 3.253 -0.327 1.00 0.69 C ATOM 243 O CYS A 18 8.754 2.422 0.005 1.00 0.91 O ATOM 244 CB CYS A 18 9.971 5.168 1.259 1.00 0.70 C ATOM 245 SG CYS A 18 11.025 5.964 2.497 1.00 0.81 S ATOM 0 H CYS A 18 12.058 5.141 0.064 1.00 0.66 H new ATOM 0 HA CYS A 18 10.647 3.134 1.509 1.00 0.66 H new ATOM 0 HB2 CYS A 18 9.810 5.861 0.433 1.00 0.70 H new ATOM 0 HB3 CYS A 18 8.995 4.967 1.702 1.00 0.70 H new ATOM 0 HG CYS A 18 10.707 5.531 3.681 1.00 0.81 H new ATOM 250 N VAL A 19 9.747 3.675 -1.583 1.00 0.54 N ATOM 251 CA VAL A 19 8.920 3.215 -2.680 1.00 0.53 C ATOM 252 C VAL A 19 9.092 1.704 -2.768 1.00 0.51 C ATOM 253 O VAL A 19 8.132 0.951 -2.598 1.00 0.50 O ATOM 254 CB VAL A 19 9.340 3.926 -3.982 1.00 0.54 C ATOM 255 CG1 VAL A 19 8.445 3.574 -5.176 1.00 0.66 C ATOM 256 CG2 VAL A 19 9.332 5.445 -3.795 1.00 0.49 C ATOM 0 H VAL A 19 10.455 4.354 -1.862 1.00 0.54 H new ATOM 0 HA VAL A 19 7.868 3.450 -2.520 1.00 0.53 H new ATOM 0 HB VAL A 19 10.348 3.573 -4.202 1.00 0.54 H new ATOM 0 HG11 VAL A 19 8.793 4.106 -6.061 1.00 0.66 H new ATOM 0 HG12 VAL A 19 8.487 2.500 -5.358 1.00 0.66 H new ATOM 0 HG13 VAL A 19 7.417 3.865 -4.959 1.00 0.66 H new ATOM 0 HG21 VAL A 19 9.631 5.928 -4.725 1.00 0.49 H new ATOM 0 HG22 VAL A 19 8.329 5.773 -3.523 1.00 0.49 H new ATOM 0 HG23 VAL A 19 10.030 5.718 -3.004 1.00 0.49 H new ATOM 266 N HIS A 20 10.334 1.264 -2.990 1.00 0.53 N ATOM 267 CA HIS A 20 10.609 -0.145 -3.129 1.00 0.54 C ATOM 268 C HIS A 20 10.403 -0.903 -1.816 1.00 0.55 C ATOM 269 O HIS A 20 9.983 -2.058 -1.837 1.00 0.64 O ATOM 270 CB HIS A 20 11.932 -0.376 -3.861 1.00 0.62 C ATOM 271 CG HIS A 20 13.190 0.237 -3.301 1.00 0.69 C ATOM 272 ND1 HIS A 20 14.194 0.793 -4.063 1.00 0.91 N ATOM 273 CD2 HIS A 20 13.693 0.054 -2.042 1.00 0.66 C ATOM 274 CE1 HIS A 20 15.270 0.947 -3.274 1.00 1.00 C ATOM 275 NE2 HIS A 20 15.016 0.503 -2.034 1.00 0.85 N ATOM 0 H HIS A 20 11.151 1.869 -3.075 1.00 0.53 H new ATOM 0 HA HIS A 20 9.866 -0.600 -3.784 1.00 0.54 H new ATOM 0 HB2 HIS A 20 12.090 -1.453 -3.925 1.00 0.62 H new ATOM 0 HB3 HIS A 20 11.813 -0.010 -4.881 1.00 0.62 H new ATOM 0 HD2 HIS A 20 13.160 -0.365 -1.201 1.00 0.66 H new ATOM 0 HE1 HIS A 20 16.211 1.370 -3.594 1.00 1.00 H new ATOM 0 HE2 HIS A 20 15.660 0.495 -1.243 1.00 0.85 H new ATOM 283 N LYS A 21 10.615 -0.254 -0.662 1.00 0.56 N ATOM 284 CA LYS A 21 10.219 -0.817 0.613 1.00 0.69 C ATOM 285 C LYS A 21 8.746 -1.228 0.586 1.00 0.59 C ATOM 286 O LYS A 21 8.414 -2.318 1.052 1.00 0.76 O ATOM 287 CB LYS A 21 10.486 0.189 1.741 1.00 0.92 C ATOM 288 CG LYS A 21 10.861 -0.542 3.024 1.00 1.32 C ATOM 289 CD LYS A 21 10.910 0.439 4.203 1.00 2.05 C ATOM 290 CE LYS A 21 11.508 -0.215 5.454 1.00 2.63 C ATOM 291 NZ LYS A 21 11.439 0.679 6.630 1.00 3.84 N ATOM 0 H LYS A 21 11.060 0.662 -0.598 1.00 0.56 H new ATOM 0 HA LYS A 21 10.814 -1.711 0.801 1.00 0.69 H new ATOM 0 HB2 LYS A 21 11.290 0.865 1.451 1.00 0.92 H new ATOM 0 HB3 LYS A 21 9.600 0.801 1.909 1.00 0.92 H new ATOM 0 HG2 LYS A 21 10.135 -1.329 3.227 1.00 1.32 H new ATOM 0 HG3 LYS A 21 11.830 -1.026 2.905 1.00 1.32 H new ATOM 0 HD2 LYS A 21 11.504 1.311 3.928 1.00 2.05 H new ATOM 0 HD3 LYS A 21 9.904 0.795 4.423 1.00 2.05 H new ATOM 0 HE2 LYS A 21 10.975 -1.141 5.670 1.00 2.63 H new ATOM 0 HE3 LYS A 21 12.547 -0.483 5.262 1.00 2.63 H new ATOM 0 HZ1 LYS A 21 11.943 0.242 7.428 1.00 3.84 H new ATOM 0 HZ2 LYS A 21 11.881 1.591 6.399 1.00 3.84 H new ATOM 0 HZ3 LYS A 21 10.444 0.833 6.891 1.00 3.84 H new ATOM 305 N ILE A 22 7.866 -0.373 0.051 1.00 0.51 N ATOM 306 CA ILE A 22 6.467 -0.731 -0.095 1.00 0.48 C ATOM 307 C ILE A 22 6.334 -1.790 -1.179 1.00 0.43 C ATOM 308 O ILE A 22 6.017 -2.930 -0.854 1.00 0.50 O ATOM 309 CB ILE A 22 5.579 0.516 -0.290 1.00 0.56 C ATOM 310 CG1 ILE A 22 5.369 1.147 1.092 1.00 1.01 C ATOM 311 CG2 ILE A 22 4.196 0.165 -0.867 1.00 1.07 C ATOM 312 CD1 ILE A 22 4.964 2.617 1.066 1.00 0.75 C ATOM 0 H ILE A 22 8.104 0.561 -0.283 1.00 0.51 H new ATOM 0 HA ILE A 22 6.092 -1.178 0.826 1.00 0.48 H new ATOM 0 HB ILE A 22 6.074 1.188 -0.992 1.00 0.56 H new ATOM 0 HG12 ILE A 22 4.602 0.582 1.622 1.00 1.01 H new ATOM 0 HG13 ILE A 22 6.291 1.048 1.665 1.00 1.01 H new ATOM 0 HG21 ILE A 22 3.609 1.076 -0.985 1.00 1.07 H new ATOM 0 HG22 ILE A 22 4.318 -0.317 -1.837 1.00 1.07 H new ATOM 0 HG23 ILE A 22 3.680 -0.513 -0.188 1.00 1.07 H new ATOM 0 HD11 ILE A 22 4.838 2.978 2.087 1.00 0.75 H new ATOM 0 HD12 ILE A 22 5.740 3.199 0.569 1.00 0.75 H new ATOM 0 HD13 ILE A 22 4.025 2.726 0.524 1.00 0.75 H new ATOM 324 N GLU A 23 6.520 -1.444 -2.455 1.00 0.51 N ATOM 325 CA GLU A 23 5.979 -2.290 -3.512 1.00 0.60 C ATOM 326 C GLU A 23 6.531 -3.722 -3.458 1.00 0.62 C ATOM 327 O GLU A 23 5.750 -4.678 -3.401 1.00 0.58 O ATOM 328 CB GLU A 23 6.003 -1.585 -4.875 1.00 1.04 C ATOM 329 CG GLU A 23 7.351 -1.081 -5.401 1.00 1.43 C ATOM 330 CD GLU A 23 8.272 -2.209 -5.830 1.00 2.83 C ATOM 331 OE1 GLU A 23 7.944 -2.854 -6.847 1.00 3.43 O ATOM 332 OE2 GLU A 23 9.259 -2.436 -5.099 1.00 4.32 O ATOM 0 H GLU A 23 7.023 -0.614 -2.771 1.00 0.51 H new ATOM 0 HA GLU A 23 4.915 -2.443 -3.330 1.00 0.60 H new ATOM 0 HB2 GLU A 23 5.592 -2.273 -5.614 1.00 1.04 H new ATOM 0 HB3 GLU A 23 5.326 -0.733 -4.822 1.00 1.04 H new ATOM 0 HG2 GLU A 23 7.180 -0.415 -6.247 1.00 1.43 H new ATOM 0 HG3 GLU A 23 7.841 -0.492 -4.626 1.00 1.43 H new ATOM 339 N SER A 24 7.852 -3.878 -3.373 1.00 0.75 N ATOM 340 CA SER A 24 8.497 -5.173 -3.243 1.00 0.82 C ATOM 341 C SER A 24 7.959 -5.919 -2.021 1.00 0.76 C ATOM 342 O SER A 24 7.641 -7.104 -2.099 1.00 0.82 O ATOM 343 CB SER A 24 10.020 -4.990 -3.168 1.00 1.01 C ATOM 344 OG SER A 24 10.678 -6.242 -3.201 1.00 1.50 O ATOM 0 H SER A 24 8.507 -3.096 -3.393 1.00 0.75 H new ATOM 0 HA SER A 24 8.270 -5.778 -4.121 1.00 0.82 H new ATOM 0 HB2 SER A 24 10.358 -4.374 -4.001 1.00 1.01 H new ATOM 0 HB3 SER A 24 10.283 -4.460 -2.252 1.00 1.01 H new ATOM 0 HG SER A 24 11.647 -6.104 -3.154 1.00 1.50 H new ATOM 350 N SER A 25 7.854 -5.247 -0.869 1.00 0.71 N ATOM 351 CA SER A 25 7.426 -5.947 0.332 1.00 0.76 C ATOM 352 C SER A 25 5.943 -6.321 0.284 1.00 0.62 C ATOM 353 O SER A 25 5.577 -7.383 0.785 1.00 0.68 O ATOM 354 CB SER A 25 7.828 -5.229 1.621 1.00 0.89 C ATOM 355 OG SER A 25 7.894 -6.177 2.683 1.00 1.38 O ATOM 0 H SER A 25 8.053 -4.254 -0.750 1.00 0.71 H new ATOM 0 HA SER A 25 7.975 -6.888 0.351 1.00 0.76 H new ATOM 0 HB2 SER A 25 8.794 -4.740 1.493 1.00 0.89 H new ATOM 0 HB3 SER A 25 7.105 -4.449 1.858 1.00 0.89 H new ATOM 0 HG SER A 25 8.780 -6.596 2.693 1.00 1.38 H new ATOM 361 N LEU A 26 5.097 -5.484 -0.312 1.00 0.52 N ATOM 362 CA LEU A 26 3.704 -5.825 -0.546 1.00 0.54 C ATOM 363 C LEU A 26 3.638 -7.076 -1.427 1.00 0.57 C ATOM 364 O LEU A 26 2.998 -8.053 -1.033 1.00 0.70 O ATOM 365 CB LEU A 26 2.951 -4.633 -1.162 1.00 0.59 C ATOM 366 CG LEU A 26 2.286 -3.684 -0.143 1.00 0.73 C ATOM 367 CD1 LEU A 26 1.002 -4.286 0.440 1.00 1.77 C ATOM 368 CD2 LEU A 26 3.197 -3.268 1.018 1.00 1.31 C ATOM 0 H LEU A 26 5.360 -4.556 -0.643 1.00 0.52 H new ATOM 0 HA LEU A 26 3.209 -6.048 0.399 1.00 0.54 H new ATOM 0 HB2 LEU A 26 3.649 -4.057 -1.770 1.00 0.59 H new ATOM 0 HB3 LEU A 26 2.183 -5.016 -1.834 1.00 0.59 H new ATOM 0 HG LEU A 26 2.058 -2.789 -0.723 1.00 0.73 H new ATOM 0 HD11 LEU A 26 0.564 -3.588 1.153 1.00 1.77 H new ATOM 0 HD12 LEU A 26 0.292 -4.477 -0.364 1.00 1.77 H new ATOM 0 HD13 LEU A 26 1.236 -5.222 0.947 1.00 1.77 H new ATOM 0 HD21 LEU A 26 2.652 -2.602 1.687 1.00 1.31 H new ATOM 0 HD22 LEU A 26 3.514 -4.154 1.567 1.00 1.31 H new ATOM 0 HD23 LEU A 26 4.073 -2.752 0.626 1.00 1.31 H new ATOM 380 N THR A 27 4.304 -7.054 -2.591 1.00 0.57 N ATOM 381 CA THR A 27 4.259 -8.117 -3.602 1.00 0.68 C ATOM 382 C THR A 27 4.872 -9.443 -3.112 1.00 0.91 C ATOM 383 O THR A 27 5.913 -9.897 -3.578 1.00 1.59 O ATOM 384 CB THR A 27 4.855 -7.634 -4.938 1.00 0.89 C ATOM 385 OG1 THR A 27 6.126 -7.048 -4.770 1.00 1.58 O ATOM 386 CG2 THR A 27 3.942 -6.608 -5.619 1.00 1.21 C ATOM 0 H THR A 27 4.904 -6.275 -2.861 1.00 0.57 H new ATOM 0 HA THR A 27 3.208 -8.345 -3.782 1.00 0.68 H new ATOM 0 HB THR A 27 4.948 -8.523 -5.562 1.00 0.89 H new ATOM 0 HG1 THR A 27 6.023 -6.139 -4.418 1.00 1.58 H new ATOM 0 HG21 THR A 27 4.392 -6.288 -6.559 1.00 1.21 H new ATOM 0 HG22 THR A 27 2.970 -7.061 -5.817 1.00 1.21 H new ATOM 0 HG23 THR A 27 3.814 -5.745 -4.966 1.00 1.21 H new ATOM 394 N LYS A 28 4.148 -10.093 -2.203 1.00 1.05 N ATOM 395 CA LYS A 28 4.363 -11.434 -1.681 1.00 1.26 C ATOM 396 C LYS A 28 3.172 -11.909 -0.839 1.00 0.96 C ATOM 397 O LYS A 28 2.925 -13.113 -0.797 1.00 1.03 O ATOM 398 CB LYS A 28 5.684 -11.575 -0.902 1.00 1.71 C ATOM 399 CG LYS A 28 5.852 -10.579 0.252 1.00 1.77 C ATOM 400 CD LYS A 28 7.006 -11.036 1.165 1.00 2.41 C ATOM 401 CE LYS A 28 7.213 -10.124 2.385 1.00 3.02 C ATOM 402 NZ LYS A 28 7.536 -8.748 1.974 1.00 3.90 N ATOM 0 H LYS A 28 3.329 -9.656 -1.780 1.00 1.05 H new ATOM 0 HA LYS A 28 4.446 -12.085 -2.551 1.00 1.26 H new ATOM 0 HB2 LYS A 28 5.750 -12.587 -0.504 1.00 1.71 H new ATOM 0 HB3 LYS A 28 6.515 -11.451 -1.596 1.00 1.71 H new ATOM 0 HG2 LYS A 28 6.058 -9.583 -0.141 1.00 1.77 H new ATOM 0 HG3 LYS A 28 4.927 -10.511 0.825 1.00 1.77 H new ATOM 0 HD2 LYS A 28 6.808 -12.051 1.508 1.00 2.41 H new ATOM 0 HD3 LYS A 28 7.928 -11.070 0.585 1.00 2.41 H new ATOM 0 HE2 LYS A 28 6.311 -10.121 2.997 1.00 3.02 H new ATOM 0 HE3 LYS A 28 8.018 -10.519 3.005 1.00 3.02 H new ATOM 0 HZ1 LYS A 28 7.603 -8.141 2.816 1.00 3.90 H new ATOM 0 HZ2 LYS A 28 8.445 -8.741 1.468 1.00 3.90 H new ATOM 0 HZ3 LYS A 28 6.788 -8.388 1.347 1.00 3.90 H new ATOM 416 N HIS A 29 2.436 -11.023 -0.143 1.00 0.81 N ATOM 417 CA HIS A 29 1.283 -11.500 0.609 1.00 0.92 C ATOM 418 C HIS A 29 0.214 -11.981 -0.379 1.00 0.90 C ATOM 419 O HIS A 29 0.102 -11.431 -1.472 1.00 1.26 O ATOM 420 CB HIS A 29 0.778 -10.439 1.595 1.00 1.21 C ATOM 421 CG HIS A 29 0.046 -9.259 1.013 1.00 0.82 C ATOM 422 ND1 HIS A 29 -1.295 -9.234 0.700 1.00 1.57 N ATOM 423 CD2 HIS A 29 0.489 -7.964 1.030 1.00 0.90 C ATOM 424 CE1 HIS A 29 -1.649 -7.949 0.531 1.00 2.26 C ATOM 425 NE2 HIS A 29 -0.595 -7.138 0.713 1.00 1.87 N ATOM 0 H HIS A 29 2.614 -10.020 -0.091 1.00 0.81 H new ATOM 0 HA HIS A 29 1.566 -12.349 1.232 1.00 0.92 H new ATOM 0 HB2 HIS A 29 0.117 -10.928 2.310 1.00 1.21 H new ATOM 0 HB3 HIS A 29 1.634 -10.064 2.157 1.00 1.21 H new ATOM 0 HD1 HIS A 29 -1.908 -10.044 0.612 1.00 1.57 H new ATOM 0 HD2 HIS A 29 1.495 -7.638 1.249 1.00 0.90 H new ATOM 0 HE1 HIS A 29 -2.645 -7.614 0.283 1.00 2.26 H new ATOM 433 N ARG A 30 -0.576 -13.002 -0.028 1.00 1.15 N ATOM 434 CA ARG A 30 -1.682 -13.383 -0.899 1.00 1.34 C ATOM 435 C ARG A 30 -2.643 -12.195 -1.002 1.00 1.41 C ATOM 436 O ARG A 30 -2.831 -11.464 -0.029 1.00 2.71 O ATOM 437 CB ARG A 30 -2.376 -14.663 -0.407 1.00 1.72 C ATOM 438 CG ARG A 30 -3.510 -15.073 -1.366 1.00 3.09 C ATOM 439 CD ARG A 30 -4.175 -16.411 -1.024 1.00 3.57 C ATOM 440 NE ARG A 30 -3.291 -17.560 -1.275 1.00 3.86 N ATOM 441 CZ ARG A 30 -2.580 -18.230 -0.354 1.00 4.31 C ATOM 442 NH1 ARG A 30 -2.555 -17.808 0.916 1.00 4.59 N ATOM 443 NH2 ARG A 30 -1.890 -19.320 -0.709 1.00 5.43 N ATOM 0 H ARG A 30 -0.474 -13.558 0.821 1.00 1.15 H new ATOM 0 HA ARG A 30 -1.307 -13.622 -1.894 1.00 1.34 H new ATOM 0 HB2 ARG A 30 -1.648 -15.471 -0.331 1.00 1.72 H new ATOM 0 HB3 ARG A 30 -2.779 -14.502 0.593 1.00 1.72 H new ATOM 0 HG2 ARG A 30 -4.271 -14.292 -1.365 1.00 3.09 H new ATOM 0 HG3 ARG A 30 -3.111 -15.128 -2.379 1.00 3.09 H new ATOM 0 HD2 ARG A 30 -4.472 -16.408 0.025 1.00 3.57 H new ATOM 0 HD3 ARG A 30 -5.085 -16.522 -1.613 1.00 3.57 H new ATOM 0 HE ARG A 30 -3.211 -17.878 -2.241 1.00 3.86 H new ATOM 0 HH11 ARG A 30 -3.077 -16.975 1.187 1.00 4.59 H new ATOM 0 HH12 ARG A 30 -2.014 -18.320 1.613 1.00 4.59 H new ATOM 0 HH21 ARG A 30 -1.905 -19.640 -1.677 1.00 5.43 H new ATOM 0 HH22 ARG A 30 -1.349 -19.831 -0.011 1.00 5.43 H new ATOM 457 N GLY A 31 -3.214 -11.989 -2.188 1.00 0.77 N ATOM 458 CA GLY A 31 -4.159 -10.924 -2.450 1.00 0.87 C ATOM 459 C GLY A 31 -3.573 -9.914 -3.425 1.00 0.80 C ATOM 460 O GLY A 31 -4.176 -9.635 -4.453 1.00 1.29 O ATOM 0 H GLY A 31 -3.024 -12.572 -3.003 1.00 0.77 H new ATOM 0 HA2 GLY A 31 -5.080 -11.340 -2.859 1.00 0.87 H new ATOM 0 HA3 GLY A 31 -4.422 -10.426 -1.517 1.00 0.87 H new ATOM 464 N ILE A 32 -2.414 -9.327 -3.115 1.00 0.63 N ATOM 465 CA ILE A 32 -1.919 -8.182 -3.833 1.00 0.56 C ATOM 466 C ILE A 32 -1.348 -8.591 -5.187 1.00 0.77 C ATOM 467 O ILE A 32 -0.248 -9.129 -5.285 1.00 1.24 O ATOM 468 CB ILE A 32 -0.955 -7.443 -2.905 1.00 0.50 C ATOM 469 CG1 ILE A 32 -0.550 -6.085 -3.443 1.00 1.16 C ATOM 470 CG2 ILE A 32 0.250 -8.220 -2.403 1.00 1.70 C ATOM 471 CD1 ILE A 32 0.666 -6.062 -4.374 1.00 2.39 C ATOM 0 H ILE A 32 -1.805 -9.641 -2.360 1.00 0.63 H new ATOM 0 HA ILE A 32 -2.714 -7.484 -4.096 1.00 0.56 H new ATOM 0 HB ILE A 32 -1.563 -7.303 -2.011 1.00 0.50 H new ATOM 0 HG12 ILE A 32 -1.400 -5.661 -3.979 1.00 1.16 H new ATOM 0 HG13 ILE A 32 -0.347 -5.428 -2.597 1.00 1.16 H new ATOM 0 HG21 ILE A 32 0.851 -7.581 -1.756 1.00 1.70 H new ATOM 0 HG22 ILE A 32 -0.087 -9.091 -1.841 1.00 1.70 H new ATOM 0 HG23 ILE A 32 0.852 -8.546 -3.251 1.00 1.70 H new ATOM 0 HD11 ILE A 32 0.860 -5.038 -4.694 1.00 2.39 H new ATOM 0 HD12 ILE A 32 1.537 -6.447 -3.844 1.00 2.39 H new ATOM 0 HD13 ILE A 32 0.468 -6.684 -5.247 1.00 2.39 H new ATOM 483 N LEU A 33 -2.118 -8.320 -6.243 1.00 0.69 N ATOM 484 CA LEU A 33 -1.708 -8.602 -7.605 1.00 0.85 C ATOM 485 C LEU A 33 -0.809 -7.482 -8.131 1.00 0.76 C ATOM 486 O LEU A 33 0.045 -7.740 -8.976 1.00 0.86 O ATOM 487 CB LEU A 33 -2.930 -8.886 -8.495 1.00 1.13 C ATOM 488 CG LEU A 33 -3.811 -7.660 -8.801 1.00 1.60 C ATOM 489 CD1 LEU A 33 -3.637 -7.214 -10.257 1.00 2.58 C ATOM 490 CD2 LEU A 33 -5.285 -7.970 -8.520 1.00 2.10 C ATOM 0 H LEU A 33 -3.044 -7.898 -6.169 1.00 0.69 H new ATOM 0 HA LEU A 33 -1.108 -9.512 -7.626 1.00 0.85 H new ATOM 0 HB2 LEU A 33 -2.584 -9.310 -9.437 1.00 1.13 H new ATOM 0 HB3 LEU A 33 -3.545 -9.645 -8.011 1.00 1.13 H new ATOM 0 HG LEU A 33 -3.493 -6.847 -8.148 1.00 1.60 H new ATOM 0 HD11 LEU A 33 -4.269 -6.347 -10.450 1.00 2.58 H new ATOM 0 HD12 LEU A 33 -2.594 -6.950 -10.435 1.00 2.58 H new ATOM 0 HD13 LEU A 33 -3.924 -8.027 -10.923 1.00 2.58 H new ATOM 0 HD21 LEU A 33 -5.890 -7.091 -8.742 1.00 2.10 H new ATOM 0 HD22 LEU A 33 -5.608 -8.801 -9.147 1.00 2.10 H new ATOM 0 HD23 LEU A 33 -5.407 -8.238 -7.471 1.00 2.10 H new ATOM 502 N TYR A 34 -0.988 -6.239 -7.657 1.00 0.64 N ATOM 503 CA TYR A 34 -0.174 -5.122 -8.105 1.00 0.67 C ATOM 504 C TYR A 34 -0.180 -4.030 -7.037 1.00 0.59 C ATOM 505 O TYR A 34 -1.100 -3.973 -6.220 1.00 0.73 O ATOM 506 CB TYR A 34 -0.724 -4.628 -9.449 1.00 0.81 C ATOM 507 CG TYR A 34 -0.025 -3.414 -10.014 1.00 1.05 C ATOM 508 CD1 TYR A 34 1.177 -3.558 -10.730 1.00 1.67 C ATOM 509 CD2 TYR A 34 -0.570 -2.135 -9.807 1.00 2.21 C ATOM 510 CE1 TYR A 34 1.810 -2.427 -11.271 1.00 1.85 C ATOM 511 CE2 TYR A 34 0.059 -1.008 -10.352 1.00 2.55 C ATOM 512 CZ TYR A 34 1.251 -1.153 -11.083 1.00 1.82 C ATOM 513 OH TYR A 34 1.838 -0.063 -11.646 1.00 2.28 O ATOM 0 H TYR A 34 -1.693 -5.992 -6.963 1.00 0.64 H new ATOM 0 HA TYR A 34 0.863 -5.423 -8.253 1.00 0.67 H new ATOM 0 HB2 TYR A 34 -0.655 -5.439 -10.174 1.00 0.81 H new ATOM 0 HB3 TYR A 34 -1.782 -4.397 -9.329 1.00 0.81 H new ATOM 0 HD1 TYR A 34 1.613 -4.537 -10.864 1.00 1.67 H new ATOM 0 HD2 TYR A 34 -1.474 -2.021 -9.227 1.00 2.21 H new ATOM 0 HE1 TYR A 34 2.727 -2.537 -11.831 1.00 1.85 H new ATOM 0 HE2 TYR A 34 -0.372 -0.028 -10.211 1.00 2.55 H new ATOM 0 HH TYR A 34 1.886 0.660 -10.986 1.00 2.28 H new ATOM 523 N CYS A 35 0.832 -3.158 -7.054 1.00 0.76 N ATOM 524 CA CYS A 35 0.874 -1.938 -6.262 1.00 0.75 C ATOM 525 C CYS A 35 1.536 -0.843 -7.093 1.00 0.85 C ATOM 526 O CYS A 35 2.580 -1.088 -7.693 1.00 1.05 O ATOM 527 CB CYS A 35 1.660 -2.150 -4.963 1.00 0.81 C ATOM 528 SG CYS A 35 1.865 -0.558 -4.131 1.00 2.42 S ATOM 0 H CYS A 35 1.661 -3.289 -7.634 1.00 0.76 H new ATOM 0 HA CYS A 35 -0.143 -1.651 -5.994 1.00 0.75 H new ATOM 0 HB2 CYS A 35 1.132 -2.849 -4.314 1.00 0.81 H new ATOM 0 HB3 CYS A 35 2.634 -2.589 -5.180 1.00 0.81 H new ATOM 0 HG CYS A 35 2.529 -0.728 -3.026 1.00 2.42 H new ATOM 534 N SER A 36 0.943 0.353 -7.116 1.00 0.98 N ATOM 535 CA SER A 36 1.618 1.580 -7.504 1.00 1.30 C ATOM 536 C SER A 36 1.733 2.456 -6.263 1.00 0.92 C ATOM 537 O SER A 36 0.815 3.221 -5.963 1.00 1.00 O ATOM 538 CB SER A 36 0.848 2.320 -8.609 1.00 1.92 C ATOM 539 OG SER A 36 1.268 1.880 -9.885 1.00 2.39 O ATOM 0 H SER A 36 -0.035 0.491 -6.861 1.00 0.98 H new ATOM 0 HA SER A 36 2.604 1.345 -7.906 1.00 1.30 H new ATOM 0 HB2 SER A 36 -0.222 2.148 -8.493 1.00 1.92 H new ATOM 0 HB3 SER A 36 1.010 3.394 -8.517 1.00 1.92 H new ATOM 0 HG SER A 36 0.767 2.359 -10.578 1.00 2.39 H new ATOM 545 N VAL A 37 2.854 2.358 -5.548 1.00 0.84 N ATOM 546 CA VAL A 37 3.256 3.363 -4.591 1.00 0.62 C ATOM 547 C VAL A 37 4.100 4.453 -5.258 1.00 0.65 C ATOM 548 O VAL A 37 4.873 4.168 -6.171 1.00 0.95 O ATOM 549 CB VAL A 37 3.957 2.658 -3.427 1.00 0.72 C ATOM 550 CG1 VAL A 37 5.328 2.123 -3.837 1.00 1.55 C ATOM 551 CG2 VAL A 37 4.108 3.589 -2.231 1.00 1.41 C ATOM 0 H VAL A 37 3.503 1.575 -5.624 1.00 0.84 H new ATOM 0 HA VAL A 37 2.390 3.890 -4.191 1.00 0.62 H new ATOM 0 HB VAL A 37 3.328 1.815 -3.142 1.00 0.72 H new ATOM 0 HG11 VAL A 37 5.795 1.629 -2.985 1.00 1.55 H new ATOM 0 HG12 VAL A 37 5.211 1.408 -4.651 1.00 1.55 H new ATOM 0 HG13 VAL A 37 5.957 2.950 -4.167 1.00 1.55 H new ATOM 0 HG21 VAL A 37 4.609 3.061 -1.420 1.00 1.41 H new ATOM 0 HG22 VAL A 37 4.700 4.458 -2.519 1.00 1.41 H new ATOM 0 HG23 VAL A 37 3.123 3.915 -1.897 1.00 1.41 H new ATOM 561 N ALA A 38 3.950 5.701 -4.802 1.00 0.62 N ATOM 562 CA ALA A 38 4.793 6.819 -5.191 1.00 0.76 C ATOM 563 C ALA A 38 4.969 7.777 -4.013 1.00 0.87 C ATOM 564 O ALA A 38 4.016 8.067 -3.288 1.00 0.89 O ATOM 565 CB ALA A 38 4.195 7.556 -6.388 1.00 0.78 C ATOM 0 H ALA A 38 3.221 5.960 -4.138 1.00 0.62 H new ATOM 0 HA ALA A 38 5.769 6.431 -5.481 1.00 0.76 H new ATOM 0 HB1 ALA A 38 4.842 8.389 -6.663 1.00 0.78 H new ATOM 0 HB2 ALA A 38 4.108 6.871 -7.231 1.00 0.78 H new ATOM 0 HB3 ALA A 38 3.207 7.935 -6.126 1.00 0.78 H new ATOM 571 N LEU A 39 6.200 8.274 -3.846 1.00 0.98 N ATOM 572 CA LEU A 39 6.560 9.196 -2.774 1.00 1.07 C ATOM 573 C LEU A 39 6.042 10.601 -3.068 1.00 1.05 C ATOM 574 O LEU A 39 5.629 11.303 -2.151 1.00 1.03 O ATOM 575 CB LEU A 39 8.078 9.162 -2.511 1.00 1.36 C ATOM 576 CG LEU A 39 8.954 9.854 -3.575 1.00 0.94 C ATOM 577 CD1 LEU A 39 9.234 11.322 -3.219 1.00 1.89 C ATOM 578 CD2 LEU A 39 10.307 9.145 -3.668 1.00 1.53 C ATOM 0 H LEU A 39 6.980 8.042 -4.461 1.00 0.98 H new ATOM 0 HA LEU A 39 6.075 8.872 -1.853 1.00 1.07 H new ATOM 0 HB2 LEU A 39 8.272 9.630 -1.546 1.00 1.36 H new ATOM 0 HB3 LEU A 39 8.391 8.121 -2.429 1.00 1.36 H new ATOM 0 HG LEU A 39 8.408 9.806 -4.517 1.00 0.94 H new ATOM 0 HD11 LEU A 39 9.854 11.772 -3.994 1.00 1.89 H new ATOM 0 HD12 LEU A 39 8.292 11.865 -3.147 1.00 1.89 H new ATOM 0 HD13 LEU A 39 9.755 11.372 -2.263 1.00 1.89 H new ATOM 0 HD21 LEU A 39 10.924 9.636 -4.421 1.00 1.53 H new ATOM 0 HD22 LEU A 39 10.809 9.190 -2.701 1.00 1.53 H new ATOM 0 HD23 LEU A 39 10.153 8.103 -3.948 1.00 1.53 H new ATOM 590 N ALA A 40 6.049 11.004 -4.345 1.00 1.13 N ATOM 591 CA ALA A 40 5.709 12.354 -4.783 1.00 1.28 C ATOM 592 C ALA A 40 4.392 12.836 -4.172 1.00 1.09 C ATOM 593 O ALA A 40 4.282 13.983 -3.748 1.00 1.25 O ATOM 594 CB ALA A 40 5.642 12.390 -6.311 1.00 1.49 C ATOM 0 H ALA A 40 6.297 10.383 -5.115 1.00 1.13 H new ATOM 0 HA ALA A 40 6.487 13.034 -4.436 1.00 1.28 H new ATOM 0 HB1 ALA A 40 5.388 13.398 -6.640 1.00 1.49 H new ATOM 0 HB2 ALA A 40 6.610 12.106 -6.724 1.00 1.49 H new ATOM 0 HB3 ALA A 40 4.880 11.692 -6.658 1.00 1.49 H new ATOM 600 N THR A 41 3.395 11.952 -4.140 1.00 0.83 N ATOM 601 CA THR A 41 2.076 12.208 -3.594 1.00 0.73 C ATOM 602 C THR A 41 1.821 11.329 -2.364 1.00 0.58 C ATOM 603 O THR A 41 0.668 11.130 -1.984 1.00 0.82 O ATOM 604 CB THR A 41 1.074 11.938 -4.722 1.00 1.11 C ATOM 605 OG1 THR A 41 1.497 10.817 -5.482 1.00 2.80 O ATOM 606 CG2 THR A 41 0.990 13.148 -5.659 1.00 2.20 C ATOM 0 H THR A 41 3.494 11.006 -4.508 1.00 0.83 H new ATOM 0 HA THR A 41 1.977 13.237 -3.249 1.00 0.73 H new ATOM 0 HB THR A 41 0.098 11.747 -4.275 1.00 1.11 H new ATOM 0 HG1 THR A 41 0.853 10.647 -6.201 1.00 2.80 H new ATOM 0 HG21 THR A 41 0.275 12.942 -6.455 1.00 2.20 H new ATOM 0 HG22 THR A 41 0.664 14.023 -5.096 1.00 2.20 H new ATOM 0 HG23 THR A 41 1.971 13.341 -6.093 1.00 2.20 H new ATOM 614 N ASN A 42 2.894 10.817 -1.744 1.00 0.57 N ATOM 615 CA ASN A 42 2.894 9.955 -0.570 1.00 0.63 C ATOM 616 C ASN A 42 1.728 8.975 -0.599 1.00 0.58 C ATOM 617 O ASN A 42 0.945 8.937 0.343 1.00 0.72 O ATOM 618 CB ASN A 42 2.911 10.821 0.705 1.00 0.76 C ATOM 619 CG ASN A 42 4.335 11.180 1.102 1.00 1.10 C ATOM 620 OD1 ASN A 42 4.788 12.299 0.891 1.00 1.61 O ATOM 621 ND2 ASN A 42 5.045 10.225 1.693 1.00 2.22 N ATOM 0 H ASN A 42 3.839 11.010 -2.075 1.00 0.57 H new ATOM 0 HA ASN A 42 3.797 9.344 -0.572 1.00 0.63 H new ATOM 0 HB2 ASN A 42 2.336 11.732 0.538 1.00 0.76 H new ATOM 0 HB3 ASN A 42 2.427 10.283 1.520 1.00 0.76 H new ATOM 0 HD21 ASN A 42 6.003 10.411 1.989 1.00 2.22 H new ATOM 0 HD22 ASN A 42 4.632 9.306 1.851 1.00 2.22 H new ATOM 628 N LYS A 43 1.594 8.176 -1.664 1.00 0.58 N ATOM 629 CA LYS A 43 0.455 7.273 -1.793 1.00 0.57 C ATOM 630 C LYS A 43 0.867 5.876 -2.226 1.00 0.55 C ATOM 631 O LYS A 43 1.849 5.724 -2.944 1.00 0.71 O ATOM 632 CB LYS A 43 -0.632 7.849 -2.708 1.00 0.75 C ATOM 633 CG LYS A 43 -0.146 8.153 -4.132 1.00 1.62 C ATOM 634 CD LYS A 43 -1.286 8.079 -5.159 1.00 1.40 C ATOM 635 CE LYS A 43 -2.451 9.028 -4.834 1.00 1.39 C ATOM 636 NZ LYS A 43 -3.539 8.907 -5.827 1.00 1.67 N ATOM 0 H LYS A 43 2.255 8.139 -2.440 1.00 0.58 H new ATOM 0 HA LYS A 43 0.024 7.179 -0.796 1.00 0.57 H new ATOM 0 HB2 LYS A 43 -1.461 7.144 -2.760 1.00 0.75 H new ATOM 0 HB3 LYS A 43 -1.020 8.765 -2.263 1.00 0.75 H new ATOM 0 HG2 LYS A 43 0.301 9.147 -4.158 1.00 1.62 H new ATOM 0 HG3 LYS A 43 0.636 7.445 -4.407 1.00 1.62 H new ATOM 0 HD2 LYS A 43 -0.894 8.320 -6.147 1.00 1.40 H new ATOM 0 HD3 LYS A 43 -1.660 7.056 -5.205 1.00 1.40 H new ATOM 0 HE2 LYS A 43 -2.838 8.805 -3.840 1.00 1.39 H new ATOM 0 HE3 LYS A 43 -2.089 10.056 -4.812 1.00 1.39 H new ATOM 0 HZ1 LYS A 43 -4.458 8.934 -5.340 1.00 1.67 H new ATOM 0 HZ2 LYS A 43 -3.482 9.696 -6.502 1.00 1.67 H new ATOM 0 HZ3 LYS A 43 -3.444 8.006 -6.338 1.00 1.67 H new ATOM 650 N ALA A 44 0.081 4.884 -1.800 1.00 0.50 N ATOM 651 CA ALA A 44 0.086 3.509 -2.253 1.00 0.56 C ATOM 652 C ALA A 44 -1.300 3.202 -2.802 1.00 0.60 C ATOM 653 O ALA A 44 -2.286 3.304 -2.072 1.00 0.72 O ATOM 654 CB ALA A 44 0.458 2.574 -1.101 1.00 0.60 C ATOM 0 H ALA A 44 -0.622 5.042 -1.078 1.00 0.50 H new ATOM 0 HA ALA A 44 0.830 3.357 -3.035 1.00 0.56 H new ATOM 0 HB1 ALA A 44 0.458 1.543 -1.455 1.00 0.60 H new ATOM 0 HB2 ALA A 44 1.450 2.831 -0.730 1.00 0.60 H new ATOM 0 HB3 ALA A 44 -0.269 2.681 -0.296 1.00 0.60 H new ATOM 660 N HIS A 45 -1.370 2.838 -4.085 1.00 0.58 N ATOM 661 CA HIS A 45 -2.532 2.266 -4.712 1.00 0.60 C ATOM 662 C HIS A 45 -2.228 0.774 -4.770 1.00 0.49 C ATOM 663 O HIS A 45 -1.458 0.346 -5.628 1.00 0.83 O ATOM 664 CB HIS A 45 -2.667 2.947 -6.080 1.00 0.87 C ATOM 665 CG HIS A 45 -3.499 2.267 -7.133 1.00 1.19 C ATOM 666 ND1 HIS A 45 -3.438 2.602 -8.462 1.00 1.60 N ATOM 667 CD2 HIS A 45 -4.213 1.100 -7.030 1.00 1.60 C ATOM 668 CE1 HIS A 45 -4.082 1.651 -9.146 1.00 2.22 C ATOM 669 NE2 HIS A 45 -4.573 0.710 -8.325 1.00 2.13 N ATOM 0 H HIS A 45 -0.584 2.943 -4.726 1.00 0.58 H new ATOM 0 HA HIS A 45 -3.484 2.409 -4.200 1.00 0.60 H new ATOM 0 HB2 HIS A 45 -3.083 3.941 -5.917 1.00 0.87 H new ATOM 0 HB3 HIS A 45 -1.664 3.083 -6.485 1.00 0.87 H new ATOM 0 HD1 HIS A 45 -2.984 3.426 -8.856 1.00 1.60 H new ATOM 0 HD2 HIS A 45 -4.453 0.577 -6.116 1.00 1.60 H new ATOM 0 HE1 HIS A 45 -4.193 1.641 -10.220 1.00 2.22 H new ATOM 677 N ILE A 46 -2.808 -0.003 -3.852 1.00 0.40 N ATOM 678 CA ILE A 46 -2.656 -1.451 -3.806 1.00 0.36 C ATOM 679 C ILE A 46 -3.832 -2.076 -4.554 1.00 0.40 C ATOM 680 O ILE A 46 -4.948 -1.561 -4.483 1.00 0.60 O ATOM 681 CB ILE A 46 -2.586 -1.946 -2.347 1.00 0.50 C ATOM 682 CG1 ILE A 46 -1.366 -1.369 -1.607 1.00 0.49 C ATOM 683 CG2 ILE A 46 -2.451 -3.471 -2.316 1.00 0.91 C ATOM 684 CD1 ILE A 46 -1.719 -0.106 -0.827 1.00 1.34 C ATOM 0 H ILE A 46 -3.404 0.366 -3.111 1.00 0.40 H new ATOM 0 HA ILE A 46 -1.723 -1.748 -4.284 1.00 0.36 H new ATOM 0 HB ILE A 46 -3.503 -1.617 -1.859 1.00 0.50 H new ATOM 0 HG12 ILE A 46 -0.968 -2.119 -0.923 1.00 0.49 H new ATOM 0 HG13 ILE A 46 -0.578 -1.143 -2.326 1.00 0.49 H new ATOM 0 HG21 ILE A 46 -2.402 -3.811 -1.282 1.00 0.91 H new ATOM 0 HG22 ILE A 46 -3.313 -3.923 -2.806 1.00 0.91 H new ATOM 0 HG23 ILE A 46 -1.541 -3.766 -2.838 1.00 0.91 H new ATOM 0 HD11 ILE A 46 -0.830 0.269 -0.320 1.00 1.34 H new ATOM 0 HD12 ILE A 46 -2.092 0.654 -1.514 1.00 1.34 H new ATOM 0 HD13 ILE A 46 -2.488 -0.337 -0.089 1.00 1.34 H new ATOM 696 N LYS A 47 -3.595 -3.181 -5.267 1.00 0.51 N ATOM 697 CA LYS A 47 -4.637 -3.917 -5.951 1.00 0.53 C ATOM 698 C LYS A 47 -4.654 -5.334 -5.393 1.00 0.52 C ATOM 699 O LYS A 47 -3.907 -6.194 -5.859 1.00 0.71 O ATOM 700 CB LYS A 47 -4.358 -3.885 -7.451 1.00 0.56 C ATOM 701 CG LYS A 47 -4.211 -2.435 -7.931 1.00 0.65 C ATOM 702 CD LYS A 47 -4.361 -2.400 -9.455 1.00 0.78 C ATOM 703 CE LYS A 47 -5.848 -2.308 -9.825 1.00 1.82 C ATOM 704 NZ LYS A 47 -6.086 -2.497 -11.269 1.00 2.23 N ATOM 0 H LYS A 47 -2.665 -3.584 -5.380 1.00 0.51 H new ATOM 0 HA LYS A 47 -5.620 -3.475 -5.792 1.00 0.53 H new ATOM 0 HB2 LYS A 47 -3.448 -4.443 -7.671 1.00 0.56 H new ATOM 0 HB3 LYS A 47 -5.170 -4.374 -7.990 1.00 0.56 H new ATOM 0 HG2 LYS A 47 -4.967 -1.804 -7.463 1.00 0.65 H new ATOM 0 HG3 LYS A 47 -3.239 -2.038 -7.639 1.00 0.65 H new ATOM 0 HD2 LYS A 47 -3.821 -1.546 -9.864 1.00 0.78 H new ATOM 0 HD3 LYS A 47 -3.921 -3.295 -9.894 1.00 0.78 H new ATOM 0 HE2 LYS A 47 -6.405 -3.061 -9.267 1.00 1.82 H new ATOM 0 HE3 LYS A 47 -6.235 -1.335 -9.521 1.00 1.82 H new ATOM 0 HZ1 LYS A 47 -7.105 -2.426 -11.465 1.00 2.23 H new ATOM 0 HZ2 LYS A 47 -5.578 -1.763 -11.803 1.00 2.23 H new ATOM 0 HZ3 LYS A 47 -5.743 -3.435 -11.557 1.00 2.23 H new ATOM 718 N TYR A 48 -5.464 -5.549 -4.354 1.00 0.76 N ATOM 719 CA TYR A 48 -5.622 -6.833 -3.702 1.00 0.72 C ATOM 720 C TYR A 48 -6.908 -7.557 -4.101 1.00 0.71 C ATOM 721 O TYR A 48 -7.925 -6.916 -4.364 1.00 0.88 O ATOM 722 CB TYR A 48 -5.518 -6.667 -2.184 1.00 0.85 C ATOM 723 CG TYR A 48 -6.648 -5.870 -1.553 1.00 0.90 C ATOM 724 CD1 TYR A 48 -7.858 -6.507 -1.218 1.00 2.26 C ATOM 725 CD2 TYR A 48 -6.477 -4.507 -1.255 1.00 1.65 C ATOM 726 CE1 TYR A 48 -8.886 -5.788 -0.587 1.00 2.35 C ATOM 727 CE2 TYR A 48 -7.466 -3.818 -0.533 1.00 1.71 C ATOM 728 CZ TYR A 48 -8.677 -4.451 -0.218 1.00 1.19 C ATOM 729 OH TYR A 48 -9.644 -3.770 0.459 1.00 1.43 O ATOM 0 H TYR A 48 -6.037 -4.814 -3.940 1.00 0.76 H new ATOM 0 HA TYR A 48 -4.808 -7.472 -4.046 1.00 0.72 H new ATOM 0 HB2 TYR A 48 -5.489 -7.655 -1.725 1.00 0.85 H new ATOM 0 HB3 TYR A 48 -4.572 -6.179 -1.950 1.00 0.85 H new ATOM 0 HD1 TYR A 48 -7.996 -7.553 -1.447 1.00 2.26 H new ATOM 0 HD2 TYR A 48 -5.586 -3.990 -1.581 1.00 1.65 H new ATOM 0 HE1 TYR A 48 -9.835 -6.263 -0.386 1.00 2.35 H new ATOM 0 HE2 TYR A 48 -7.293 -2.799 -0.220 1.00 1.71 H new ATOM 0 HH TYR A 48 -9.337 -2.857 0.638 1.00 1.43 H new ATOM 739 N ASP A 49 -6.861 -8.891 -4.087 1.00 0.70 N ATOM 740 CA ASP A 49 -8.012 -9.766 -4.265 1.00 0.81 C ATOM 741 C ASP A 49 -8.883 -9.688 -3.008 1.00 0.86 C ATOM 742 O ASP A 49 -8.433 -10.115 -1.941 1.00 0.90 O ATOM 743 CB ASP A 49 -7.565 -11.227 -4.453 1.00 0.92 C ATOM 744 CG ASP A 49 -6.575 -11.433 -5.593 1.00 1.81 C ATOM 745 OD1 ASP A 49 -6.822 -10.853 -6.672 1.00 2.54 O ATOM 746 OD2 ASP A 49 -5.596 -12.175 -5.361 1.00 3.15 O ATOM 0 H ASP A 49 -5.991 -9.404 -3.947 1.00 0.70 H new ATOM 0 HA ASP A 49 -8.563 -9.446 -5.149 1.00 0.81 H new ATOM 0 HB2 ASP A 49 -7.113 -11.580 -3.526 1.00 0.92 H new ATOM 0 HB3 ASP A 49 -8.445 -11.844 -4.634 1.00 0.92 H new ATOM 751 N PRO A 50 -10.128 -9.197 -3.074 1.00 1.02 N ATOM 752 CA PRO A 50 -10.970 -9.054 -1.896 1.00 1.27 C ATOM 753 C PRO A 50 -11.606 -10.394 -1.489 1.00 1.48 C ATOM 754 O PRO A 50 -12.767 -10.427 -1.088 1.00 1.80 O ATOM 755 CB PRO A 50 -12.008 -8.002 -2.303 1.00 1.43 C ATOM 756 CG PRO A 50 -12.208 -8.295 -3.790 1.00 1.35 C ATOM 757 CD PRO A 50 -10.795 -8.661 -4.248 1.00 1.10 C ATOM 0 HA PRO A 50 -10.412 -8.745 -1.012 1.00 1.27 H new ATOM 0 HB2 PRO A 50 -12.935 -8.108 -1.740 1.00 1.43 H new ATOM 0 HB3 PRO A 50 -11.646 -6.988 -2.134 1.00 1.43 H new ATOM 0 HG2 PRO A 50 -12.911 -9.112 -3.952 1.00 1.35 H new ATOM 0 HG3 PRO A 50 -12.597 -7.429 -4.326 1.00 1.35 H new ATOM 0 HD2 PRO A 50 -10.822 -9.396 -5.053 1.00 1.10 H new ATOM 0 HD3 PRO A 50 -10.269 -7.787 -4.632 1.00 1.10 H new ATOM 765 N GLU A 51 -10.856 -11.501 -1.565 1.00 1.58 N ATOM 766 CA GLU A 51 -11.298 -12.791 -1.057 1.00 1.77 C ATOM 767 C GLU A 51 -11.046 -12.869 0.450 1.00 1.18 C ATOM 768 O GLU A 51 -11.863 -13.420 1.184 1.00 1.85 O ATOM 769 CB GLU A 51 -10.611 -13.947 -1.805 1.00 2.38 C ATOM 770 CG GLU A 51 -9.102 -13.768 -2.039 1.00 3.44 C ATOM 771 CD GLU A 51 -8.390 -15.102 -2.246 1.00 4.81 C ATOM 772 OE1 GLU A 51 -8.993 -15.972 -2.909 1.00 4.71 O ATOM 773 OE2 GLU A 51 -7.267 -15.240 -1.710 1.00 6.35 O ATOM 0 H GLU A 51 -9.925 -11.520 -1.982 1.00 1.58 H new ATOM 0 HA GLU A 51 -12.369 -12.890 -1.232 1.00 1.77 H new ATOM 0 HB2 GLU A 51 -10.769 -14.867 -1.243 1.00 2.38 H new ATOM 0 HB3 GLU A 51 -11.100 -14.075 -2.771 1.00 2.38 H new ATOM 0 HG2 GLU A 51 -8.944 -13.134 -2.911 1.00 3.44 H new ATOM 0 HG3 GLU A 51 -8.662 -13.252 -1.186 1.00 3.44 H new ATOM 780 N ILE A 52 -9.895 -12.351 0.895 1.00 0.71 N ATOM 781 CA ILE A 52 -9.382 -12.559 2.243 1.00 1.14 C ATOM 782 C ILE A 52 -8.898 -11.256 2.882 1.00 1.20 C ATOM 783 O ILE A 52 -9.261 -10.953 4.015 1.00 1.90 O ATOM 784 CB ILE A 52 -8.293 -13.654 2.230 1.00 1.69 C ATOM 785 CG1 ILE A 52 -7.005 -13.270 1.480 1.00 1.70 C ATOM 786 CG2 ILE A 52 -8.883 -14.982 1.729 1.00 2.28 C ATOM 787 CD1 ILE A 52 -5.997 -14.414 1.411 1.00 2.17 C ATOM 0 H ILE A 52 -9.290 -11.768 0.316 1.00 0.71 H new ATOM 0 HA ILE A 52 -10.200 -12.908 2.873 1.00 1.14 H new ATOM 0 HB ILE A 52 -7.969 -13.775 3.264 1.00 1.69 H new ATOM 0 HG12 ILE A 52 -7.260 -12.955 0.468 1.00 1.70 H new ATOM 0 HG13 ILE A 52 -6.544 -12.415 1.974 1.00 1.70 H new ATOM 0 HG21 ILE A 52 -8.106 -15.746 1.724 1.00 2.28 H new ATOM 0 HG22 ILE A 52 -9.693 -15.292 2.389 1.00 2.28 H new ATOM 0 HG23 ILE A 52 -9.269 -14.850 0.718 1.00 2.28 H new ATOM 0 HD11 ILE A 52 -5.109 -14.085 0.871 1.00 2.17 H new ATOM 0 HD12 ILE A 52 -5.717 -14.714 2.421 1.00 2.17 H new ATOM 0 HD13 ILE A 52 -6.444 -15.262 0.892 1.00 2.17 H new ATOM 799 N ILE A 53 -8.048 -10.507 2.178 1.00 0.76 N ATOM 800 CA ILE A 53 -7.289 -9.405 2.752 1.00 0.74 C ATOM 801 C ILE A 53 -8.080 -8.102 2.613 1.00 0.64 C ATOM 802 O ILE A 53 -8.815 -7.933 1.640 1.00 0.64 O ATOM 803 CB ILE A 53 -5.901 -9.368 2.084 1.00 0.78 C ATOM 804 CG1 ILE A 53 -4.943 -8.385 2.769 1.00 0.94 C ATOM 805 CG2 ILE A 53 -5.953 -9.044 0.588 1.00 0.72 C ATOM 806 CD1 ILE A 53 -3.683 -9.114 3.237 1.00 1.07 C ATOM 0 H ILE A 53 -7.868 -10.653 1.185 1.00 0.76 H new ATOM 0 HA ILE A 53 -7.129 -9.543 3.821 1.00 0.74 H new ATOM 0 HB ILE A 53 -5.521 -10.383 2.202 1.00 0.78 H new ATOM 0 HG12 ILE A 53 -4.674 -7.587 2.077 1.00 0.94 H new ATOM 0 HG13 ILE A 53 -5.438 -7.917 3.620 1.00 0.94 H new ATOM 0 HG21 ILE A 53 -4.941 -9.034 0.182 1.00 0.72 H new ATOM 0 HG22 ILE A 53 -6.544 -9.801 0.072 1.00 0.72 H new ATOM 0 HG23 ILE A 53 -6.411 -8.066 0.443 1.00 0.72 H new ATOM 0 HD11 ILE A 53 -3.011 -8.405 3.721 1.00 1.07 H new ATOM 0 HD12 ILE A 53 -3.957 -9.896 3.945 1.00 1.07 H new ATOM 0 HD13 ILE A 53 -3.181 -9.561 2.379 1.00 1.07 H new ATOM 818 N GLY A 54 -7.944 -7.186 3.576 1.00 0.69 N ATOM 819 CA GLY A 54 -8.599 -5.891 3.562 1.00 0.76 C ATOM 820 C GLY A 54 -7.592 -4.768 3.811 1.00 0.67 C ATOM 821 O GLY A 54 -6.380 -4.993 3.851 1.00 0.64 O ATOM 0 H GLY A 54 -7.362 -7.335 4.400 1.00 0.69 H new ATOM 0 HA2 GLY A 54 -9.090 -5.738 2.601 1.00 0.76 H new ATOM 0 HA3 GLY A 54 -9.376 -5.864 4.326 1.00 0.76 H new ATOM 825 N PRO A 55 -8.082 -3.532 3.996 1.00 0.72 N ATOM 826 CA PRO A 55 -7.234 -2.397 4.314 1.00 0.71 C ATOM 827 C PRO A 55 -6.564 -2.593 5.675 1.00 0.63 C ATOM 828 O PRO A 55 -5.433 -2.165 5.863 1.00 0.67 O ATOM 829 CB PRO A 55 -8.156 -1.175 4.295 1.00 0.85 C ATOM 830 CG PRO A 55 -9.534 -1.754 4.616 1.00 0.93 C ATOM 831 CD PRO A 55 -9.485 -3.141 3.976 1.00 0.85 C ATOM 0 HA PRO A 55 -6.421 -2.276 3.598 1.00 0.71 H new ATOM 0 HB2 PRO A 55 -7.852 -0.433 5.033 1.00 0.85 H new ATOM 0 HB3 PRO A 55 -8.146 -0.681 3.323 1.00 0.85 H new ATOM 0 HG2 PRO A 55 -9.707 -1.812 5.691 1.00 0.93 H new ATOM 0 HG3 PRO A 55 -10.335 -1.145 4.197 1.00 0.93 H new ATOM 0 HD2 PRO A 55 -10.098 -3.851 4.532 1.00 0.85 H new ATOM 0 HD3 PRO A 55 -9.871 -3.116 2.957 1.00 0.85 H new ATOM 839 N ARG A 56 -7.257 -3.231 6.625 1.00 0.63 N ATOM 840 CA ARG A 56 -6.757 -3.500 7.968 1.00 0.66 C ATOM 841 C ARG A 56 -5.369 -4.152 7.922 1.00 0.67 C ATOM 842 O ARG A 56 -4.419 -3.664 8.539 1.00 0.70 O ATOM 843 CB ARG A 56 -7.788 -4.388 8.685 1.00 0.79 C ATOM 844 CG ARG A 56 -7.516 -4.653 10.172 1.00 1.86 C ATOM 845 CD ARG A 56 -7.739 -3.428 11.073 1.00 2.77 C ATOM 846 NE ARG A 56 -6.508 -2.642 11.262 1.00 4.36 N ATOM 847 CZ ARG A 56 -6.278 -1.354 10.963 1.00 6.00 C ATOM 848 NH1 ARG A 56 -7.188 -0.612 10.322 1.00 6.63 N ATOM 849 NH2 ARG A 56 -5.113 -0.823 11.331 1.00 7.53 N ATOM 0 H ARG A 56 -8.203 -3.581 6.473 1.00 0.63 H new ATOM 0 HA ARG A 56 -6.633 -2.568 8.520 1.00 0.66 H new ATOM 0 HB2 ARG A 56 -8.769 -3.923 8.591 1.00 0.79 H new ATOM 0 HB3 ARG A 56 -7.838 -5.346 8.167 1.00 0.79 H new ATOM 0 HG2 ARG A 56 -8.161 -5.463 10.511 1.00 1.86 H new ATOM 0 HG3 ARG A 56 -6.488 -4.995 10.288 1.00 1.86 H new ATOM 0 HD2 ARG A 56 -8.509 -2.793 10.635 1.00 2.77 H new ATOM 0 HD3 ARG A 56 -8.110 -3.756 12.044 1.00 2.77 H new ATOM 0 HE ARG A 56 -5.723 -3.145 11.677 1.00 4.36 H new ATOM 0 HH11 ARG A 56 -8.081 -1.023 10.049 1.00 6.63 H new ATOM 0 HH12 ARG A 56 -6.989 0.365 10.106 1.00 6.63 H new ATOM 0 HH21 ARG A 56 -4.426 -1.393 11.825 1.00 7.53 H new ATOM 0 HH22 ARG A 56 -4.908 0.153 11.119 1.00 7.53 H new ATOM 863 N ASP A 57 -5.261 -5.258 7.183 1.00 0.68 N ATOM 864 CA ASP A 57 -4.050 -6.054 7.075 1.00 0.69 C ATOM 865 C ASP A 57 -2.941 -5.200 6.465 1.00 0.65 C ATOM 866 O ASP A 57 -1.846 -5.086 7.018 1.00 0.66 O ATOM 867 CB ASP A 57 -4.304 -7.285 6.192 1.00 0.75 C ATOM 868 CG ASP A 57 -5.680 -7.910 6.378 1.00 1.47 C ATOM 869 OD1 ASP A 57 -6.655 -7.228 5.979 1.00 2.66 O ATOM 870 OD2 ASP A 57 -5.737 -9.040 6.901 1.00 1.99 O ATOM 0 H ASP A 57 -6.035 -5.629 6.632 1.00 0.68 H new ATOM 0 HA ASP A 57 -3.750 -6.391 8.067 1.00 0.69 H new ATOM 0 HB2 ASP A 57 -4.184 -7.000 5.147 1.00 0.75 H new ATOM 0 HB3 ASP A 57 -3.544 -8.036 6.407 1.00 0.75 H new ATOM 875 N ILE A 58 -3.246 -4.590 5.314 1.00 0.60 N ATOM 876 CA ILE A 58 -2.331 -3.709 4.600 1.00 0.54 C ATOM 877 C ILE A 58 -1.807 -2.645 5.553 1.00 0.51 C ATOM 878 O ILE A 58 -0.606 -2.392 5.600 1.00 0.48 O ATOM 879 CB ILE A 58 -3.031 -3.066 3.392 1.00 0.53 C ATOM 880 CG1 ILE A 58 -3.342 -4.146 2.347 1.00 0.51 C ATOM 881 CG2 ILE A 58 -2.166 -1.955 2.774 1.00 0.59 C ATOM 882 CD1 ILE A 58 -4.220 -3.590 1.230 1.00 1.29 C ATOM 0 H ILE A 58 -4.148 -4.699 4.851 1.00 0.60 H new ATOM 0 HA ILE A 58 -1.491 -4.292 4.224 1.00 0.54 H new ATOM 0 HB ILE A 58 -3.961 -2.610 3.731 1.00 0.53 H new ATOM 0 HG12 ILE A 58 -2.412 -4.529 1.927 1.00 0.51 H new ATOM 0 HG13 ILE A 58 -3.845 -4.986 2.826 1.00 0.51 H new ATOM 0 HG21 ILE A 58 -2.688 -1.519 1.922 1.00 0.59 H new ATOM 0 HG22 ILE A 58 -1.980 -1.182 3.519 1.00 0.59 H new ATOM 0 HG23 ILE A 58 -1.217 -2.375 2.442 1.00 0.59 H new ATOM 0 HD11 ILE A 58 -4.425 -4.376 0.503 1.00 1.29 H new ATOM 0 HD12 ILE A 58 -5.159 -3.230 1.650 1.00 1.29 H new ATOM 0 HD13 ILE A 58 -3.704 -2.766 0.737 1.00 1.29 H new ATOM 894 N ILE A 59 -2.706 -2.012 6.306 1.00 0.53 N ATOM 895 CA ILE A 59 -2.328 -0.967 7.230 1.00 0.53 C ATOM 896 C ILE A 59 -1.267 -1.498 8.188 1.00 0.51 C ATOM 897 O ILE A 59 -0.191 -0.919 8.259 1.00 0.50 O ATOM 898 CB ILE A 59 -3.555 -0.354 7.924 1.00 0.63 C ATOM 899 CG1 ILE A 59 -4.284 0.590 6.955 1.00 0.66 C ATOM 900 CG2 ILE A 59 -3.140 0.414 9.185 1.00 0.71 C ATOM 901 CD1 ILE A 59 -5.742 0.783 7.366 1.00 0.73 C ATOM 0 H ILE A 59 -3.706 -2.214 6.287 1.00 0.53 H new ATOM 0 HA ILE A 59 -1.878 -0.136 6.686 1.00 0.53 H new ATOM 0 HB ILE A 59 -4.225 -1.162 8.217 1.00 0.63 H new ATOM 0 HG12 ILE A 59 -3.778 1.555 6.934 1.00 0.66 H new ATOM 0 HG13 ILE A 59 -4.239 0.184 5.944 1.00 0.66 H new ATOM 0 HG21 ILE A 59 -4.024 0.839 9.660 1.00 0.71 H new ATOM 0 HG22 ILE A 59 -2.647 -0.266 9.880 1.00 0.71 H new ATOM 0 HG23 ILE A 59 -2.453 1.216 8.913 1.00 0.71 H new ATOM 0 HD11 ILE A 59 -6.232 1.456 6.662 1.00 0.73 H new ATOM 0 HD12 ILE A 59 -6.252 -0.181 7.362 1.00 0.73 H new ATOM 0 HD13 ILE A 59 -5.784 1.212 8.367 1.00 0.73 H new ATOM 913 N HIS A 60 -1.522 -2.613 8.876 1.00 0.54 N ATOM 914 CA HIS A 60 -0.562 -3.118 9.856 1.00 0.58 C ATOM 915 C HIS A 60 0.737 -3.559 9.186 1.00 0.51 C ATOM 916 O HIS A 60 1.829 -3.383 9.730 1.00 0.55 O ATOM 917 CB HIS A 60 -1.180 -4.236 10.696 1.00 0.73 C ATOM 918 CG HIS A 60 -2.186 -3.699 11.676 1.00 1.34 C ATOM 919 ND1 HIS A 60 -1.934 -2.761 12.653 1.00 2.86 N ATOM 920 CD2 HIS A 60 -3.530 -3.940 11.670 1.00 1.19 C ATOM 921 CE1 HIS A 60 -3.101 -2.464 13.243 1.00 3.19 C ATOM 922 NE2 HIS A 60 -4.116 -3.118 12.644 1.00 2.14 N ATOM 0 H HIS A 60 -2.368 -3.173 8.775 1.00 0.54 H new ATOM 0 HA HIS A 60 -0.308 -2.302 10.533 1.00 0.58 H new ATOM 0 HB2 HIS A 60 -1.661 -4.961 10.040 1.00 0.73 H new ATOM 0 HB3 HIS A 60 -0.393 -4.765 11.234 1.00 0.73 H new ATOM 0 HD1 HIS A 60 -1.024 -2.364 12.886 1.00 2.86 H new ATOM 0 HD2 HIS A 60 -4.049 -4.638 11.030 1.00 1.19 H new ATOM 0 HE1 HIS A 60 -3.212 -1.793 14.082 1.00 3.19 H new ATOM 930 N THR A 61 0.625 -4.106 7.979 1.00 0.49 N ATOM 931 CA THR A 61 1.788 -4.448 7.180 1.00 0.51 C ATOM 932 C THR A 61 2.645 -3.188 6.975 1.00 0.51 C ATOM 933 O THR A 61 3.839 -3.182 7.271 1.00 0.58 O ATOM 934 CB THR A 61 1.311 -5.108 5.876 1.00 0.57 C ATOM 935 OG1 THR A 61 0.528 -6.244 6.185 1.00 0.69 O ATOM 936 CG2 THR A 61 2.461 -5.577 4.979 1.00 0.70 C ATOM 0 H THR A 61 -0.267 -4.321 7.534 1.00 0.49 H new ATOM 0 HA THR A 61 2.430 -5.173 7.680 1.00 0.51 H new ATOM 0 HB THR A 61 0.744 -4.348 5.338 1.00 0.57 H new ATOM 0 HG1 THR A 61 -0.365 -5.958 6.469 1.00 0.69 H new ATOM 0 HG21 THR A 61 2.055 -6.033 4.076 1.00 0.70 H new ATOM 0 HG22 THR A 61 3.082 -4.723 4.707 1.00 0.70 H new ATOM 0 HG23 THR A 61 3.065 -6.309 5.515 1.00 0.70 H new ATOM 944 N ILE A 62 2.045 -2.097 6.503 1.00 0.46 N ATOM 945 CA ILE A 62 2.756 -0.855 6.228 1.00 0.46 C ATOM 946 C ILE A 62 3.203 -0.141 7.518 1.00 0.45 C ATOM 947 O ILE A 62 4.275 0.469 7.530 1.00 0.47 O ATOM 948 CB ILE A 62 1.935 0.007 5.256 1.00 0.45 C ATOM 949 CG1 ILE A 62 1.778 -0.725 3.907 1.00 0.53 C ATOM 950 CG2 ILE A 62 2.616 1.359 5.022 1.00 0.49 C ATOM 951 CD1 ILE A 62 0.871 0.018 2.921 1.00 1.01 C ATOM 0 H ILE A 62 1.046 -2.052 6.300 1.00 0.46 H new ATOM 0 HA ILE A 62 3.696 -1.076 5.723 1.00 0.46 H new ATOM 0 HB ILE A 62 0.953 0.178 5.698 1.00 0.45 H new ATOM 0 HG12 ILE A 62 2.762 -0.859 3.457 1.00 0.53 H new ATOM 0 HG13 ILE A 62 1.371 -1.720 4.086 1.00 0.53 H new ATOM 0 HG21 ILE A 62 2.018 1.953 4.331 1.00 0.49 H new ATOM 0 HG22 ILE A 62 2.708 1.889 5.970 1.00 0.49 H new ATOM 0 HG23 ILE A 62 3.607 1.199 4.598 1.00 0.49 H new ATOM 0 HD11 ILE A 62 0.802 -0.549 1.992 1.00 1.01 H new ATOM 0 HD12 ILE A 62 -0.123 0.128 3.354 1.00 1.01 H new ATOM 0 HD13 ILE A 62 1.288 1.004 2.714 1.00 1.01 H new ATOM 963 N GLU A 63 2.448 -0.247 8.618 1.00 0.50 N ATOM 964 CA GLU A 63 2.924 0.155 9.940 1.00 0.61 C ATOM 965 C GLU A 63 4.245 -0.566 10.216 1.00 0.65 C ATOM 966 O GLU A 63 5.231 0.066 10.583 1.00 0.72 O ATOM 967 CB GLU A 63 1.907 -0.191 11.039 1.00 0.84 C ATOM 968 CG GLU A 63 0.624 0.656 11.037 1.00 1.03 C ATOM 969 CD GLU A 63 -0.441 0.086 11.977 1.00 1.74 C ATOM 970 OE1 GLU A 63 -0.100 -0.845 12.742 1.00 2.75 O ATOM 971 OE2 GLU A 63 -1.598 0.550 11.900 1.00 2.45 O ATOM 0 H GLU A 63 1.496 -0.612 8.614 1.00 0.50 H new ATOM 0 HA GLU A 63 3.062 1.236 9.950 1.00 0.61 H new ATOM 0 HB2 GLU A 63 1.630 -1.240 10.938 1.00 0.84 H new ATOM 0 HB3 GLU A 63 2.393 -0.082 12.008 1.00 0.84 H new ATOM 0 HG2 GLU A 63 0.863 1.677 11.336 1.00 1.03 H new ATOM 0 HG3 GLU A 63 0.224 0.706 10.024 1.00 1.03 H new ATOM 978 N SER A 64 4.277 -1.885 10.000 1.00 0.67 N ATOM 979 CA SER A 64 5.492 -2.671 10.177 1.00 0.77 C ATOM 980 C SER A 64 6.611 -2.188 9.243 1.00 0.83 C ATOM 981 O SER A 64 7.765 -2.106 9.660 1.00 0.97 O ATOM 982 CB SER A 64 5.209 -4.168 10.009 1.00 0.79 C ATOM 983 OG SER A 64 4.113 -4.564 10.813 1.00 1.40 O ATOM 0 H SER A 64 3.468 -2.429 9.701 1.00 0.67 H new ATOM 0 HA SER A 64 5.844 -2.521 11.198 1.00 0.77 H new ATOM 0 HB2 SER A 64 4.997 -4.388 8.963 1.00 0.79 H new ATOM 0 HB3 SER A 64 6.094 -4.743 10.283 1.00 0.79 H new ATOM 0 HG SER A 64 3.279 -4.245 10.409 1.00 1.40 H new ATOM 989 N LEU A 65 6.294 -1.856 7.985 1.00 0.83 N ATOM 990 CA LEU A 65 7.277 -1.235 7.093 1.00 0.92 C ATOM 991 C LEU A 65 7.760 0.114 7.638 1.00 0.92 C ATOM 992 O LEU A 65 8.925 0.469 7.442 1.00 1.06 O ATOM 993 CB LEU A 65 6.743 -1.058 5.665 1.00 0.90 C ATOM 994 CG LEU A 65 6.280 -2.352 4.977 1.00 0.98 C ATOM 995 CD1 LEU A 65 5.888 -2.020 3.536 1.00 1.19 C ATOM 996 CD2 LEU A 65 7.353 -3.445 4.970 1.00 1.14 C ATOM 0 H LEU A 65 5.376 -2.005 7.567 1.00 0.83 H new ATOM 0 HA LEU A 65 8.122 -1.922 7.052 1.00 0.92 H new ATOM 0 HB2 LEU A 65 5.907 -0.359 5.690 1.00 0.90 H new ATOM 0 HB3 LEU A 65 7.523 -0.600 5.056 1.00 0.90 H new ATOM 0 HG LEU A 65 5.435 -2.744 5.543 1.00 0.98 H new ATOM 0 HD11 LEU A 65 5.556 -2.927 3.031 1.00 1.19 H new ATOM 0 HD12 LEU A 65 5.079 -1.289 3.538 1.00 1.19 H new ATOM 0 HD13 LEU A 65 6.749 -1.607 3.011 1.00 1.19 H new ATOM 0 HD21 LEU A 65 6.965 -4.333 4.470 1.00 1.14 H new ATOM 0 HD22 LEU A 65 8.235 -3.086 4.439 1.00 1.14 H new ATOM 0 HD23 LEU A 65 7.624 -3.695 5.996 1.00 1.14 H new ATOM 1008 N GLY A 66 6.883 0.864 8.307 1.00 0.84 N ATOM 1009 CA GLY A 66 7.206 2.096 9.006 1.00 0.85 C ATOM 1010 C GLY A 66 6.717 3.330 8.255 1.00 0.75 C ATOM 1011 O GLY A 66 7.445 4.318 8.183 1.00 0.84 O ATOM 0 H GLY A 66 5.896 0.617 8.376 1.00 0.84 H new ATOM 0 HA2 GLY A 66 6.758 2.076 9.999 1.00 0.85 H new ATOM 0 HA3 GLY A 66 8.285 2.161 9.144 1.00 0.85 H new ATOM 1015 N PHE A 67 5.485 3.294 7.733 1.00 0.61 N ATOM 1016 CA PHE A 67 4.816 4.463 7.166 1.00 0.51 C ATOM 1017 C PHE A 67 3.384 4.512 7.693 1.00 0.46 C ATOM 1018 O PHE A 67 2.927 3.539 8.290 1.00 0.50 O ATOM 1019 CB PHE A 67 4.841 4.402 5.634 1.00 0.48 C ATOM 1020 CG PHE A 67 6.209 4.139 5.038 1.00 0.51 C ATOM 1021 CD1 PHE A 67 7.243 5.074 5.225 1.00 1.80 C ATOM 1022 CD2 PHE A 67 6.480 2.924 4.378 1.00 1.95 C ATOM 1023 CE1 PHE A 67 8.539 4.793 4.766 1.00 1.87 C ATOM 1024 CE2 PHE A 67 7.763 2.670 3.868 1.00 1.91 C ATOM 1025 CZ PHE A 67 8.799 3.594 4.085 1.00 0.56 C ATOM 0 H PHE A 67 4.923 2.444 7.694 1.00 0.61 H new ATOM 0 HA PHE A 67 5.338 5.372 7.465 1.00 0.51 H new ATOM 0 HB2 PHE A 67 4.158 3.620 5.303 1.00 0.48 H new ATOM 0 HB3 PHE A 67 4.462 5.345 5.239 1.00 0.48 H new ATOM 0 HD1 PHE A 67 7.039 6.010 5.723 1.00 1.80 H new ATOM 0 HD2 PHE A 67 5.699 2.187 4.264 1.00 1.95 H new ATOM 0 HE1 PHE A 67 9.337 5.500 4.937 1.00 1.87 H new ATOM 0 HE2 PHE A 67 7.953 1.765 3.310 1.00 1.91 H new ATOM 0 HZ PHE A 67 9.796 3.381 3.728 1.00 0.56 H new ATOM 1035 N GLU A 68 2.680 5.628 7.473 1.00 0.50 N ATOM 1036 CA GLU A 68 1.370 5.891 8.047 1.00 0.48 C ATOM 1037 C GLU A 68 0.278 5.868 6.962 1.00 0.44 C ATOM 1038 O GLU A 68 -0.078 6.924 6.427 1.00 0.64 O ATOM 1039 CB GLU A 68 1.433 7.263 8.713 1.00 0.74 C ATOM 1040 CG GLU A 68 2.461 7.350 9.852 1.00 1.32 C ATOM 1041 CD GLU A 68 2.628 8.789 10.312 1.00 2.14 C ATOM 1042 OE1 GLU A 68 1.601 9.363 10.746 1.00 2.31 O ATOM 1043 OE2 GLU A 68 3.729 9.339 10.121 1.00 3.57 O ATOM 0 H GLU A 68 3.018 6.384 6.878 1.00 0.50 H new ATOM 0 HA GLU A 68 1.115 5.120 8.774 1.00 0.48 H new ATOM 0 HB2 GLU A 68 1.675 8.012 7.959 1.00 0.74 H new ATOM 0 HB3 GLU A 68 0.447 7.512 9.105 1.00 0.74 H new ATOM 0 HG2 GLU A 68 2.139 6.730 10.689 1.00 1.32 H new ATOM 0 HG3 GLU A 68 3.420 6.957 9.515 1.00 1.32 H new ATOM 1050 N PRO A 69 -0.263 4.689 6.614 1.00 0.43 N ATOM 1051 CA PRO A 69 -1.224 4.527 5.533 1.00 0.45 C ATOM 1052 C PRO A 69 -2.587 5.114 5.906 1.00 0.55 C ATOM 1053 O PRO A 69 -3.440 4.451 6.493 1.00 0.89 O ATOM 1054 CB PRO A 69 -1.295 3.022 5.278 1.00 0.47 C ATOM 1055 CG PRO A 69 -0.956 2.428 6.635 1.00 0.53 C ATOM 1056 CD PRO A 69 0.079 3.398 7.182 1.00 0.62 C ATOM 0 HA PRO A 69 -0.920 5.064 4.634 1.00 0.45 H new ATOM 0 HB2 PRO A 69 -2.285 2.716 4.940 1.00 0.47 H new ATOM 0 HB3 PRO A 69 -0.586 2.709 4.512 1.00 0.47 H new ATOM 0 HG2 PRO A 69 -1.833 2.367 7.280 1.00 0.53 H new ATOM 0 HG3 PRO A 69 -0.556 1.418 6.545 1.00 0.53 H new ATOM 0 HD2 PRO A 69 0.052 3.429 8.271 1.00 0.62 H new ATOM 0 HD3 PRO A 69 1.087 3.098 6.897 1.00 0.62 H new ATOM 1064 N SER A 70 -2.794 6.371 5.530 1.00 0.61 N ATOM 1065 CA SER A 70 -4.004 7.125 5.789 1.00 0.74 C ATOM 1066 C SER A 70 -5.000 6.829 4.663 1.00 0.68 C ATOM 1067 O SER A 70 -4.684 7.111 3.512 1.00 0.56 O ATOM 1068 CB SER A 70 -3.615 8.609 5.819 1.00 0.85 C ATOM 1069 OG SER A 70 -2.440 8.808 6.592 1.00 1.86 O ATOM 0 H SER A 70 -2.095 6.908 5.018 1.00 0.61 H new ATOM 0 HA SER A 70 -4.469 6.856 6.737 1.00 0.74 H new ATOM 0 HB2 SER A 70 -3.452 8.967 4.803 1.00 0.85 H new ATOM 0 HB3 SER A 70 -4.434 9.196 6.236 1.00 0.85 H new ATOM 0 HG SER A 70 -2.449 8.203 7.363 1.00 1.86 H new ATOM 1075 N LEU A 71 -6.185 6.274 4.945 1.00 0.91 N ATOM 1076 CA LEU A 71 -7.141 5.881 3.903 1.00 0.93 C ATOM 1077 C LEU A 71 -7.851 7.096 3.277 1.00 0.90 C ATOM 1078 O LEU A 71 -9.078 7.161 3.240 1.00 1.17 O ATOM 1079 CB LEU A 71 -8.186 4.914 4.492 1.00 1.26 C ATOM 1080 CG LEU A 71 -7.640 3.554 4.954 1.00 1.49 C ATOM 1081 CD1 LEU A 71 -8.707 2.880 5.827 1.00 1.96 C ATOM 1082 CD2 LEU A 71 -7.335 2.642 3.760 1.00 2.64 C ATOM 0 H LEU A 71 -6.506 6.086 5.895 1.00 0.91 H new ATOM 0 HA LEU A 71 -6.578 5.386 3.112 1.00 0.93 H new ATOM 0 HB2 LEU A 71 -8.668 5.400 5.340 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -8.958 4.741 3.743 1.00 1.26 H new ATOM 0 HG LEU A 71 -6.715 3.716 5.508 1.00 1.49 H new ATOM 0 HD11 LEU A 71 -8.340 1.911 6.167 1.00 1.96 H new ATOM 0 HD12 LEU A 71 -8.922 3.510 6.690 1.00 1.96 H new ATOM 0 HD13 LEU A 71 -9.618 2.739 5.245 1.00 1.96 H new ATOM 0 HD21 LEU A 71 -6.950 1.688 4.120 1.00 2.64 H new ATOM 0 HD22 LEU A 71 -8.248 2.473 3.189 1.00 2.64 H new ATOM 0 HD23 LEU A 71 -6.590 3.116 3.121 1.00 2.64 H new ATOM 1094 N VAL A 72 -7.100 8.039 2.709 1.00 1.20 N ATOM 1095 CA VAL A 72 -7.652 9.206 2.038 1.00 1.25 C ATOM 1096 C VAL A 72 -7.939 8.813 0.587 1.00 1.26 C ATOM 1097 O VAL A 72 -7.353 9.346 -0.353 1.00 2.61 O ATOM 1098 CB VAL A 72 -6.694 10.404 2.173 1.00 1.88 C ATOM 1099 CG1 VAL A 72 -7.354 11.705 1.693 1.00 2.56 C ATOM 1100 CG2 VAL A 72 -6.248 10.610 3.628 1.00 2.69 C ATOM 0 H VAL A 72 -6.080 8.010 2.704 1.00 1.20 H new ATOM 0 HA VAL A 72 -8.587 9.529 2.496 1.00 1.25 H new ATOM 0 HB VAL A 72 -5.829 10.173 1.551 1.00 1.88 H new ATOM 0 HG11 VAL A 72 -6.651 12.531 1.802 1.00 2.56 H new ATOM 0 HG12 VAL A 72 -7.637 11.604 0.645 1.00 2.56 H new ATOM 0 HG13 VAL A 72 -8.243 11.904 2.291 1.00 2.56 H new ATOM 0 HG21 VAL A 72 -5.573 11.464 3.684 1.00 2.69 H new ATOM 0 HG22 VAL A 72 -7.121 10.796 4.253 1.00 2.69 H new ATOM 0 HG23 VAL A 72 -5.733 9.716 3.981 1.00 2.69 H new