USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 618 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 74 THR OG1 : rot 180:sc= -2.33! USER MOD Set 1.2: A 77 GLN : amide:sc= 0 X(o=-2.3,f=-2.3) USER MOD Set 2.1: A 53 CYS SG : rot 180:sc= 0.104 USER MOD Set 2.2: A 57 CYS SG : rot 180:sc= 0 USER MOD Set 3.1: A 32 GLN : amide:sc= -7.57! C(o=-8.7!,f=-15!) USER MOD Set 3.2: A 72 ASN : amide:sc= -1.12 K(o=-8.7,f=-15!) USER MOD Set 4.1: A 12 CYS SG : rot -177:sc= -5.95! USER MOD Set 4.2: A 17 CYS SG : rot -175:sc= -0.18 USER MOD Set 5.1: A 10 SER OG : rot -40:sc= -0.204 USER MOD Set 5.2: A 64 MET CE :methyl 161:sc= -0.168 (180deg=-0.958) USER MOD Single : A 6 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0325) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -157:sc= -0.232 (180deg=-0.927) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= -0.0174 (180deg=-0.16) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 1.28 (180deg=1.28) USER MOD Single : A 27 HIS : no HE2:sc= 0.32 K(o=0.32,f=-2) USER MOD Single : A 30 LYS NZ :NH3+ 157:sc= -0.144 (180deg=-0.604) USER MOD Single : A 34 LYS NZ :NH3+ -116:sc= 0.215 (180deg=0) USER MOD Single : A 41 THR OG1 : rot -7:sc= 0.887 USER MOD Single : A 47 SER OG : rot -12:sc= 1.02 USER MOD Single : A 50 THR OG1 : rot 180:sc=7.63e-05 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ -172:sc=-0.00205 (180deg=-0.0642) USER MOD Single : A 85 TYR OH : rot -58:sc= -0.87 USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 11.357 -5.020 1.287 1.00 1.95 N ATOM 80 CA LYS A 6 10.558 -4.947 0.051 1.00 1.86 C ATOM 81 C LYS A 6 9.202 -5.634 0.182 1.00 1.59 C ATOM 82 O LYS A 6 8.799 -6.414 -0.680 1.00 2.36 O ATOM 83 CB LYS A 6 11.332 -5.477 -1.173 1.00 2.32 C ATOM 84 CG LYS A 6 11.863 -6.902 -1.051 1.00 2.95 C ATOM 85 CD LYS A 6 13.169 -6.964 -0.268 1.00 3.15 C ATOM 86 CE LYS A 6 14.251 -6.101 -0.900 1.00 3.81 C ATOM 87 NZ LYS A 6 14.640 -6.584 -2.248 1.00 4.58 N ATOM 0 HA LYS A 6 10.363 -3.887 -0.113 1.00 1.86 H new ATOM 0 HB2 LYS A 6 10.678 -5.425 -2.044 1.00 2.32 H new ATOM 0 HB3 LYS A 6 12.173 -4.810 -1.365 1.00 2.32 H new ATOM 0 HG2 LYS A 6 11.116 -7.525 -0.559 1.00 2.95 H new ATOM 0 HG3 LYS A 6 12.018 -7.317 -2.047 1.00 2.95 H new ATOM 0 HD2 LYS A 6 12.994 -6.635 0.756 1.00 3.15 H new ATOM 0 HD3 LYS A 6 13.513 -7.997 -0.216 1.00 3.15 H new ATOM 0 HE2 LYS A 6 13.896 -5.073 -0.973 1.00 3.81 H new ATOM 0 HE3 LYS A 6 15.128 -6.090 -0.253 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 15.437 -6.018 -2.603 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 14.924 -7.583 -2.190 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 13.833 -6.490 -2.897 1.00 4.58 H new ATOM 101 N TYR A 7 8.531 -5.334 1.287 1.00 0.92 N ATOM 102 CA TYR A 7 7.193 -5.791 1.584 1.00 0.79 C ATOM 103 C TYR A 7 6.263 -5.708 0.386 1.00 0.68 C ATOM 104 O TYR A 7 5.874 -4.615 -0.035 1.00 0.66 O ATOM 105 CB TYR A 7 6.663 -4.914 2.696 1.00 0.97 C ATOM 106 CG TYR A 7 7.726 -4.652 3.699 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.194 -5.657 4.523 1.00 1.30 C ATOM 108 CD2 TYR A 7 8.211 -3.378 3.863 1.00 1.17 C ATOM 109 CE1 TYR A 7 9.127 -5.394 5.487 1.00 1.48 C ATOM 110 CE2 TYR A 7 9.145 -3.100 4.810 1.00 1.31 C ATOM 111 CZ TYR A 7 9.784 -4.224 5.480 1.00 1.41 C ATOM 112 OH TYR A 7 10.548 -3.831 6.604 1.00 1.64 O ATOM 0 H TYR A 7 8.923 -4.745 2.022 1.00 0.92 H new ATOM 0 HA TYR A 7 7.234 -6.842 1.870 1.00 0.79 H new ATOM 0 HB2 TYR A 7 6.302 -3.971 2.284 1.00 0.97 H new ATOM 0 HB3 TYR A 7 5.813 -5.398 3.176 1.00 0.97 H new ATOM 0 HD1 TYR A 7 7.818 -6.663 4.404 1.00 1.30 H new ATOM 0 HD2 TYR A 7 7.844 -2.584 3.229 1.00 1.17 H new ATOM 0 HE1 TYR A 7 9.335 -6.127 6.253 1.00 1.48 H new ATOM 0 HE2 TYR A 7 9.404 -2.081 5.057 1.00 1.31 H new ATOM 0 HH TYR A 7 10.958 -2.958 6.432 1.00 1.64 H new ATOM 122 N PRO A 8 5.914 -6.861 -0.191 1.00 0.74 N ATOM 123 CA PRO A 8 4.893 -6.948 -1.232 1.00 0.77 C ATOM 124 C PRO A 8 3.568 -6.374 -0.755 1.00 0.68 C ATOM 125 O PRO A 8 2.774 -7.068 -0.120 1.00 0.72 O ATOM 126 CB PRO A 8 4.763 -8.459 -1.457 1.00 0.94 C ATOM 127 CG PRO A 8 6.087 -9.004 -1.075 1.00 1.02 C ATOM 128 CD PRO A 8 6.520 -8.176 0.097 1.00 0.93 C ATOM 0 HA PRO A 8 5.155 -6.388 -2.130 1.00 0.77 H new ATOM 0 HB2 PRO A 8 3.967 -8.885 -0.846 1.00 0.94 H new ATOM 0 HB3 PRO A 8 4.524 -8.687 -2.496 1.00 0.94 H new ATOM 0 HG2 PRO A 8 6.019 -10.059 -0.810 1.00 1.02 H new ATOM 0 HG3 PRO A 8 6.798 -8.927 -1.897 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.161 -8.589 1.039 1.00 0.93 H new ATOM 0 HD3 PRO A 8 7.606 -8.114 0.170 1.00 0.93 H new ATOM 136 N ILE A 9 3.336 -5.106 -1.041 1.00 0.68 N ATOM 137 CA ILE A 9 2.124 -4.464 -0.592 1.00 0.70 C ATOM 138 C ILE A 9 0.969 -4.799 -1.525 1.00 0.79 C ATOM 139 O ILE A 9 1.024 -4.574 -2.733 1.00 1.11 O ATOM 140 CB ILE A 9 2.295 -2.929 -0.357 1.00 0.84 C ATOM 141 CG1 ILE A 9 0.947 -2.184 -0.372 1.00 1.35 C ATOM 142 CG2 ILE A 9 3.276 -2.324 -1.348 1.00 1.32 C ATOM 143 CD1 ILE A 9 0.511 -1.694 -1.735 1.00 1.52 C ATOM 0 H ILE A 9 3.966 -4.509 -1.577 1.00 0.68 H new ATOM 0 HA ILE A 9 1.882 -4.868 0.391 1.00 0.70 H new ATOM 0 HB ILE A 9 2.712 -2.805 0.642 1.00 0.84 H new ATOM 0 HG12 ILE A 9 0.177 -2.846 0.025 1.00 1.35 H new ATOM 0 HG13 ILE A 9 1.012 -1.330 0.302 1.00 1.35 H new ATOM 0 HG21 ILE A 9 3.373 -1.255 -1.158 1.00 1.32 H new ATOM 0 HG22 ILE A 9 4.249 -2.802 -1.235 1.00 1.32 H new ATOM 0 HG23 ILE A 9 2.911 -2.480 -2.363 1.00 1.32 H new ATOM 0 HD11 ILE A 9 -0.447 -1.182 -1.648 1.00 1.52 H new ATOM 0 HD12 ILE A 9 1.257 -1.004 -2.129 1.00 1.52 H new ATOM 0 HD13 ILE A 9 0.409 -2.543 -2.411 1.00 1.52 H new ATOM 155 N SER A 10 -0.056 -5.382 -0.939 1.00 0.68 N ATOM 156 CA SER A 10 -1.183 -5.911 -1.684 1.00 0.79 C ATOM 157 C SER A 10 -2.407 -5.010 -1.547 1.00 0.87 C ATOM 158 O SER A 10 -2.806 -4.653 -0.437 1.00 0.97 O ATOM 159 CB SER A 10 -1.490 -7.313 -1.182 1.00 0.85 C ATOM 160 OG SER A 10 -0.313 -8.099 -1.150 1.00 1.45 O ATOM 0 H SER A 10 -0.133 -5.503 0.071 1.00 0.68 H new ATOM 0 HA SER A 10 -0.925 -5.948 -2.742 1.00 0.79 H new ATOM 0 HB2 SER A 10 -1.926 -7.261 -0.184 1.00 0.85 H new ATOM 0 HB3 SER A 10 -2.230 -7.783 -1.829 1.00 0.85 H new ATOM 0 HG SER A 10 0.229 -7.909 -1.944 1.00 1.45 H new ATOM 166 N VAL A 11 -2.974 -4.621 -2.684 1.00 1.02 N ATOM 167 CA VAL A 11 -4.121 -3.713 -2.711 1.00 1.21 C ATOM 168 C VAL A 11 -5.355 -4.367 -3.332 1.00 1.30 C ATOM 169 O VAL A 11 -5.293 -4.852 -4.465 1.00 1.56 O ATOM 170 CB VAL A 11 -3.802 -2.433 -3.501 1.00 1.57 C ATOM 171 CG1 VAL A 11 -4.827 -1.346 -3.211 1.00 2.21 C ATOM 172 CG2 VAL A 11 -2.397 -1.965 -3.190 1.00 1.75 C ATOM 0 H VAL A 11 -2.657 -4.921 -3.606 1.00 1.02 H new ATOM 0 HA VAL A 11 -4.333 -3.464 -1.671 1.00 1.21 H new ATOM 0 HB VAL A 11 -3.858 -2.657 -4.566 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -4.579 -0.451 -3.782 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -5.819 -1.696 -3.497 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -4.818 -1.112 -2.146 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -2.182 -1.058 -3.755 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -2.310 -1.757 -2.124 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -1.685 -2.742 -3.467 1.00 1.75 H new ATOM 182 N CYS A 12 -6.463 -4.400 -2.598 1.00 1.34 N ATOM 183 CA CYS A 12 -7.716 -4.908 -3.147 1.00 1.64 C ATOM 184 C CYS A 12 -8.247 -4.000 -4.243 1.00 1.93 C ATOM 185 O CYS A 12 -8.433 -2.801 -4.043 1.00 2.04 O ATOM 186 CB CYS A 12 -8.797 -5.057 -2.075 1.00 1.81 C ATOM 187 SG CYS A 12 -10.432 -5.488 -2.753 1.00 2.24 S ATOM 0 H CYS A 12 -6.519 -4.084 -1.630 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.487 -5.891 -3.559 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -8.492 -5.826 -1.366 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -8.877 -4.124 -1.518 1.00 1.81 H new ATOM 0 HG CYS A 12 -11.304 -5.530 -1.790 1.00 2.24 H new ATOM 192 N MET A 13 -8.471 -4.583 -5.407 1.00 2.37 N ATOM 193 CA MET A 13 -9.132 -3.894 -6.500 1.00 2.90 C ATOM 194 C MET A 13 -10.395 -4.652 -6.881 1.00 3.31 C ATOM 195 O MET A 13 -10.879 -4.559 -8.010 1.00 3.89 O ATOM 196 CB MET A 13 -8.199 -3.776 -7.709 1.00 3.36 C ATOM 197 CG MET A 13 -7.039 -2.814 -7.501 1.00 3.78 C ATOM 198 SD MET A 13 -7.577 -1.106 -7.288 1.00 4.53 S ATOM 199 CE MET A 13 -8.428 -0.828 -8.839 1.00 5.12 C ATOM 0 H MET A 13 -8.201 -5.543 -5.620 1.00 2.37 H new ATOM 0 HA MET A 13 -9.396 -2.887 -6.178 1.00 2.90 H new ATOM 0 HB2 MET A 13 -7.802 -4.763 -7.947 1.00 3.36 H new ATOM 0 HB3 MET A 13 -8.779 -3.449 -8.572 1.00 3.36 H new ATOM 0 HG2 MET A 13 -6.470 -3.123 -6.624 1.00 3.78 H new ATOM 0 HG3 MET A 13 -6.365 -2.874 -8.356 1.00 3.78 H new ATOM 0 HE1 MET A 13 -8.460 0.241 -9.050 1.00 5.12 H new ATOM 0 HE2 MET A 13 -7.898 -1.341 -9.642 1.00 5.12 H new ATOM 0 HE3 MET A 13 -9.445 -1.215 -8.771 1.00 5.12 H new ATOM 209 N GLY A 14 -10.908 -5.433 -5.929 1.00 3.15 N ATOM 210 CA GLY A 14 -12.101 -6.217 -6.175 1.00 3.68 C ATOM 211 C GLY A 14 -13.338 -5.357 -6.335 1.00 3.86 C ATOM 212 O GLY A 14 -13.278 -4.141 -6.181 1.00 3.63 O ATOM 0 H GLY A 14 -10.515 -5.534 -4.993 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -11.959 -6.815 -7.075 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -12.251 -6.913 -5.350 1.00 3.68 H new ATOM 216 N THR A 15 -14.466 -5.994 -6.606 1.00 4.43 N ATOM 217 CA THR A 15 -15.706 -5.273 -6.849 1.00 4.67 C ATOM 218 C THR A 15 -16.214 -4.567 -5.593 1.00 4.26 C ATOM 219 O THR A 15 -16.591 -3.397 -5.640 1.00 4.19 O ATOM 220 CB THR A 15 -16.789 -6.228 -7.384 1.00 5.44 C ATOM 221 OG1 THR A 15 -16.249 -7.010 -8.458 1.00 5.88 O ATOM 222 CG2 THR A 15 -18.006 -5.462 -7.880 1.00 5.97 C ATOM 0 H THR A 15 -14.549 -7.009 -6.663 1.00 4.43 H new ATOM 0 HA THR A 15 -15.492 -4.510 -7.598 1.00 4.67 H new ATOM 0 HB THR A 15 -17.103 -6.878 -6.567 1.00 5.44 H new ATOM 0 HG1 THR A 15 -16.938 -7.619 -8.798 1.00 5.88 H new ATOM 0 HG21 THR A 15 -18.752 -6.165 -8.251 1.00 5.97 H new ATOM 0 HG22 THR A 15 -18.430 -4.882 -7.060 1.00 5.97 H new ATOM 0 HG23 THR A 15 -17.709 -4.789 -8.685 1.00 5.97 H new ATOM 230 N ALA A 16 -16.196 -5.279 -4.472 1.00 4.19 N ATOM 231 CA ALA A 16 -16.792 -4.787 -3.235 1.00 4.01 C ATOM 232 C ALA A 16 -15.988 -3.645 -2.620 1.00 3.32 C ATOM 233 O ALA A 16 -16.508 -2.554 -2.387 1.00 3.20 O ATOM 234 CB ALA A 16 -16.929 -5.929 -2.239 1.00 4.41 C ATOM 0 H ALA A 16 -15.773 -6.204 -4.394 1.00 4.19 H new ATOM 0 HA ALA A 16 -17.778 -4.391 -3.479 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -17.375 -5.556 -1.317 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -17.566 -6.706 -2.662 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -15.944 -6.344 -2.024 1.00 4.41 H new ATOM 240 N CYS A 17 -14.716 -3.906 -2.373 1.00 2.98 N ATOM 241 CA CYS A 17 -13.849 -2.973 -1.665 1.00 2.50 C ATOM 242 C CYS A 17 -13.658 -1.679 -2.467 1.00 2.22 C ATOM 243 O CYS A 17 -13.538 -0.592 -1.896 1.00 2.18 O ATOM 244 CB CYS A 17 -12.511 -3.657 -1.368 1.00 2.33 C ATOM 245 SG CYS A 17 -12.740 -5.078 -0.257 1.00 2.81 S ATOM 0 H CYS A 17 -14.253 -4.770 -2.656 1.00 2.98 H new ATOM 0 HA CYS A 17 -14.316 -2.691 -0.721 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -12.053 -3.989 -2.300 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -11.826 -2.942 -0.913 1.00 2.33 H new ATOM 0 HG CYS A 17 -11.580 -5.573 0.059 1.00 2.81 H new ATOM 250 N PHE A 18 -13.659 -1.809 -3.792 1.00 2.35 N ATOM 251 CA PHE A 18 -13.469 -0.677 -4.706 1.00 2.43 C ATOM 252 C PHE A 18 -14.561 0.386 -4.530 1.00 2.49 C ATOM 253 O PHE A 18 -14.322 1.576 -4.751 1.00 2.58 O ATOM 254 CB PHE A 18 -13.448 -1.171 -6.156 1.00 2.91 C ATOM 255 CG PHE A 18 -13.089 -0.114 -7.161 1.00 3.20 C ATOM 256 CD1 PHE A 18 -11.781 0.326 -7.281 1.00 3.33 C ATOM 257 CD2 PHE A 18 -14.055 0.427 -7.993 1.00 3.57 C ATOM 258 CE1 PHE A 18 -11.444 1.290 -8.212 1.00 3.84 C ATOM 259 CE2 PHE A 18 -13.724 1.392 -8.924 1.00 4.04 C ATOM 260 CZ PHE A 18 -12.417 1.823 -9.034 1.00 4.18 C ATOM 0 H PHE A 18 -13.792 -2.702 -4.266 1.00 2.35 H new ATOM 0 HA PHE A 18 -12.512 -0.213 -4.465 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -12.735 -1.992 -6.238 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -14.429 -1.575 -6.405 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -11.017 -0.089 -6.640 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -15.078 0.091 -7.913 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -10.421 1.626 -8.297 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -14.487 1.809 -9.565 1.00 4.04 H new ATOM 0 HZ PHE A 18 -12.156 2.576 -9.762 1.00 4.18 H new ATOM 270 N VAL A 19 -15.745 -0.044 -4.106 1.00 2.63 N ATOM 271 CA VAL A 19 -16.922 0.825 -4.030 1.00 2.75 C ATOM 272 C VAL A 19 -16.755 1.876 -2.931 1.00 2.50 C ATOM 273 O VAL A 19 -17.371 2.944 -2.971 1.00 2.61 O ATOM 274 CB VAL A 19 -18.206 0.005 -3.759 1.00 3.19 C ATOM 275 CG1 VAL A 19 -19.434 0.900 -3.710 1.00 3.59 C ATOM 276 CG2 VAL A 19 -18.381 -1.075 -4.814 1.00 3.65 C ATOM 0 H VAL A 19 -15.919 -1.003 -3.805 1.00 2.63 H new ATOM 0 HA VAL A 19 -17.017 1.325 -4.994 1.00 2.75 H new ATOM 0 HB VAL A 19 -18.098 -0.470 -2.784 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -20.319 0.293 -3.518 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -19.318 1.634 -2.913 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -19.547 1.415 -4.664 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -19.289 -1.642 -4.607 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -18.458 -0.613 -5.798 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -17.522 -1.746 -4.794 1.00 3.65 H new ATOM 286 N LYS A 20 -15.886 1.589 -1.975 1.00 2.35 N ATOM 287 CA LYS A 20 -15.693 2.462 -0.822 1.00 2.40 C ATOM 288 C LYS A 20 -14.756 3.622 -1.154 1.00 2.13 C ATOM 289 O LYS A 20 -14.281 4.322 -0.262 1.00 2.30 O ATOM 290 CB LYS A 20 -15.117 1.662 0.351 1.00 2.62 C ATOM 291 CG LYS A 20 -16.036 0.565 0.852 1.00 3.06 C ATOM 292 CD LYS A 20 -15.378 -0.257 1.945 1.00 3.55 C ATOM 293 CE LYS A 20 -16.334 -1.295 2.507 1.00 4.20 C ATOM 294 NZ LYS A 20 -16.800 -2.250 1.464 1.00 4.79 N ATOM 0 H LYS A 20 -15.299 0.755 -1.973 1.00 2.35 H new ATOM 0 HA LYS A 20 -16.665 2.872 -0.547 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -14.169 1.218 0.046 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -14.899 2.345 1.172 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -16.957 1.006 1.232 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -16.313 -0.086 0.023 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -14.493 -0.753 1.547 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -15.042 0.402 2.746 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -15.841 -1.846 3.308 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -17.195 -0.793 2.949 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -17.310 -3.036 1.916 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -17.435 -1.759 0.803 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -15.980 -2.623 0.944 1.00 4.79 H new ATOM 308 N GLY A 21 -14.495 3.823 -2.440 1.00 1.87 N ATOM 309 CA GLY A 21 -13.625 4.906 -2.850 1.00 1.72 C ATOM 310 C GLY A 21 -12.176 4.490 -2.849 1.00 1.41 C ATOM 311 O GLY A 21 -11.277 5.320 -2.685 1.00 1.40 O ATOM 0 H GLY A 21 -14.869 3.258 -3.202 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -13.907 5.241 -3.848 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -13.760 5.755 -2.180 1.00 1.72 H new ATOM 315 N ALA A 22 -11.939 3.212 -3.107 1.00 1.30 N ATOM 316 CA ALA A 22 -10.614 2.640 -2.949 1.00 1.24 C ATOM 317 C ALA A 22 -9.681 3.159 -4.025 1.00 1.03 C ATOM 318 O ALA A 22 -8.467 3.181 -3.839 1.00 1.06 O ATOM 319 CB ALA A 22 -10.682 1.122 -2.989 1.00 1.46 C ATOM 0 H ALA A 22 -12.649 2.553 -3.427 1.00 1.30 H new ATOM 0 HA ALA A 22 -10.221 2.941 -1.978 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -9.680 0.710 -2.869 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -11.320 0.765 -2.181 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -11.094 0.801 -3.946 1.00 1.46 H new ATOM 325 N ASP A 23 -10.255 3.633 -5.123 1.00 1.00 N ATOM 326 CA ASP A 23 -9.465 4.192 -6.206 1.00 1.04 C ATOM 327 C ASP A 23 -8.637 5.369 -5.701 1.00 0.84 C ATOM 328 O ASP A 23 -7.411 5.350 -5.795 1.00 0.78 O ATOM 329 CB ASP A 23 -10.360 4.613 -7.382 1.00 1.37 C ATOM 330 CG ASP A 23 -11.549 5.456 -6.961 1.00 1.81 C ATOM 331 OD1 ASP A 23 -12.511 4.894 -6.392 1.00 2.42 O ATOM 332 OD2 ASP A 23 -11.543 6.678 -7.214 1.00 2.00 O ATOM 0 H ASP A 23 -11.262 3.641 -5.285 1.00 1.00 H new ATOM 0 HA ASP A 23 -8.785 3.422 -6.569 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -9.763 5.174 -8.101 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -10.720 3.720 -7.893 1.00 1.37 H new ATOM 337 N LYS A 24 -9.283 6.355 -5.088 1.00 0.83 N ATOM 338 CA LYS A 24 -8.551 7.519 -4.600 1.00 0.85 C ATOM 339 C LYS A 24 -7.663 7.112 -3.434 1.00 0.81 C ATOM 340 O LYS A 24 -6.587 7.672 -3.231 1.00 0.83 O ATOM 341 CB LYS A 24 -9.474 8.696 -4.217 1.00 1.04 C ATOM 342 CG LYS A 24 -10.688 8.340 -3.362 1.00 1.35 C ATOM 343 CD LYS A 24 -11.904 7.994 -4.214 1.00 1.89 C ATOM 344 CE LYS A 24 -12.239 9.109 -5.187 1.00 2.46 C ATOM 345 NZ LYS A 24 -13.178 8.653 -6.240 1.00 3.03 N ATOM 0 H LYS A 24 -10.289 6.374 -4.920 1.00 0.83 H new ATOM 0 HA LYS A 24 -7.930 7.884 -5.419 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -8.882 9.438 -3.681 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -9.826 9.170 -5.133 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -10.443 7.495 -2.719 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -10.930 9.178 -2.708 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -11.712 7.074 -4.766 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -12.761 7.805 -3.567 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -12.679 9.946 -4.644 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -11.323 9.476 -5.650 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -13.384 9.441 -6.886 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -12.748 7.871 -6.774 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -14.062 8.327 -5.799 1.00 3.03 H new ATOM 359 N VAL A 25 -8.092 6.080 -2.718 1.00 0.87 N ATOM 360 CA VAL A 25 -7.315 5.530 -1.620 1.00 1.01 C ATOM 361 C VAL A 25 -5.973 5.067 -2.132 1.00 0.81 C ATOM 362 O VAL A 25 -4.928 5.530 -1.670 1.00 0.74 O ATOM 363 CB VAL A 25 -8.061 4.340 -0.979 1.00 1.39 C ATOM 364 CG1 VAL A 25 -7.179 3.593 0.001 1.00 2.26 C ATOM 365 CG2 VAL A 25 -9.332 4.814 -0.295 1.00 1.53 C ATOM 0 H VAL A 25 -8.980 5.606 -2.882 1.00 0.87 H new ATOM 0 HA VAL A 25 -7.172 6.305 -0.867 1.00 1.01 H new ATOM 0 HB VAL A 25 -8.329 3.649 -1.778 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -7.737 2.762 0.433 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -6.301 3.209 -0.519 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -6.863 4.270 0.795 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -9.845 3.962 0.151 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -9.079 5.534 0.484 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -9.985 5.287 -1.028 1.00 1.53 H new ATOM 375 N VAL A 26 -5.998 4.167 -3.098 1.00 0.80 N ATOM 376 CA VAL A 26 -4.769 3.637 -3.628 1.00 0.81 C ATOM 377 C VAL A 26 -3.990 4.749 -4.329 1.00 0.67 C ATOM 378 O VAL A 26 -2.764 4.736 -4.370 1.00 0.70 O ATOM 379 CB VAL A 26 -5.001 2.441 -4.583 1.00 1.00 C ATOM 380 CG1 VAL A 26 -5.756 2.878 -5.827 1.00 1.57 C ATOM 381 CG2 VAL A 26 -3.682 1.777 -4.952 1.00 1.37 C ATOM 0 H VAL A 26 -6.848 3.796 -3.523 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.185 3.255 -2.791 1.00 0.81 H new ATOM 0 HB VAL A 26 -5.613 1.706 -4.060 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -5.906 2.020 -6.482 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -6.724 3.289 -5.540 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -5.180 3.639 -6.353 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -3.872 0.940 -5.624 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -3.036 2.501 -5.448 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -3.192 1.414 -4.049 1.00 1.37 H new ATOM 391 N HIS A 27 -4.722 5.718 -4.889 1.00 0.63 N ATOM 392 CA HIS A 27 -4.098 6.825 -5.597 1.00 0.65 C ATOM 393 C HIS A 27 -3.171 7.581 -4.673 1.00 0.55 C ATOM 394 O HIS A 27 -2.055 7.936 -5.049 1.00 0.57 O ATOM 395 CB HIS A 27 -5.136 7.772 -6.196 1.00 0.78 C ATOM 396 CG HIS A 27 -4.557 8.660 -7.250 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.852 9.811 -6.970 1.00 1.01 N ATOM 398 CD2 HIS A 27 -4.556 8.541 -8.596 1.00 1.21 C ATOM 399 CE1 HIS A 27 -3.448 10.357 -8.098 1.00 1.24 C ATOM 400 NE2 HIS A 27 -3.855 9.606 -9.102 1.00 1.35 N ATOM 0 H HIS A 27 -5.741 5.753 -4.863 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.520 6.406 -6.421 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -5.951 7.189 -6.624 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.564 8.385 -5.403 1.00 0.78 H new ATOM 0 HD1 HIS A 27 -3.672 10.181 -6.037 1.00 1.01 H new ATOM 0 HD2 HIS A 27 -5.022 7.752 -9.168 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -2.877 11.270 -8.186 1.00 1.24 H new ATOM 409 N ALA A 28 -3.649 7.810 -3.463 1.00 0.52 N ATOM 410 CA ALA A 28 -2.865 8.479 -2.440 1.00 0.54 C ATOM 411 C ALA A 28 -1.549 7.745 -2.259 1.00 0.49 C ATOM 412 O ALA A 28 -0.484 8.354 -2.249 1.00 0.52 O ATOM 413 CB ALA A 28 -3.632 8.544 -1.127 1.00 0.65 C ATOM 0 H ALA A 28 -4.586 7.540 -3.163 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.664 9.503 -2.755 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -3.025 9.049 -0.376 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.560 9.096 -1.275 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -3.861 7.533 -0.789 1.00 0.65 H new ATOM 419 N PHE A 29 -1.649 6.421 -2.175 1.00 0.51 N ATOM 420 CA PHE A 29 -0.485 5.550 -2.094 1.00 0.59 C ATOM 421 C PHE A 29 0.443 5.810 -3.266 1.00 0.59 C ATOM 422 O PHE A 29 1.632 6.071 -3.091 1.00 0.66 O ATOM 423 CB PHE A 29 -0.932 4.092 -2.133 1.00 0.75 C ATOM 424 CG PHE A 29 0.053 3.163 -1.503 1.00 0.91 C ATOM 425 CD1 PHE A 29 1.405 3.409 -1.613 1.00 1.05 C ATOM 426 CD2 PHE A 29 -0.368 2.054 -0.798 1.00 1.49 C ATOM 427 CE1 PHE A 29 2.325 2.577 -1.037 1.00 1.40 C ATOM 428 CE2 PHE A 29 0.550 1.208 -0.215 1.00 1.98 C ATOM 429 CZ PHE A 29 1.902 1.470 -0.336 1.00 1.84 C ATOM 0 H PHE A 29 -2.540 5.924 -2.161 1.00 0.51 H new ATOM 0 HA PHE A 29 0.041 5.754 -1.161 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -1.890 3.998 -1.622 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -1.092 3.794 -3.169 1.00 0.75 H new ATOM 0 HD1 PHE A 29 1.744 4.274 -2.164 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -1.424 1.848 -0.703 1.00 1.49 H new ATOM 0 HE1 PHE A 29 3.380 2.788 -1.132 1.00 1.40 H new ATOM 0 HE2 PHE A 29 0.214 0.342 0.336 1.00 1.98 H new ATOM 0 HZ PHE A 29 2.625 0.808 0.118 1.00 1.84 H new ATOM 439 N LYS A 30 -0.118 5.741 -4.454 1.00 0.62 N ATOM 440 CA LYS A 30 0.655 5.896 -5.675 1.00 0.74 C ATOM 441 C LYS A 30 1.545 7.132 -5.598 1.00 0.68 C ATOM 442 O LYS A 30 2.753 7.070 -5.829 1.00 0.79 O ATOM 443 CB LYS A 30 -0.276 5.973 -6.886 1.00 0.88 C ATOM 444 CG LYS A 30 0.414 5.698 -8.211 1.00 1.49 C ATOM 445 CD LYS A 30 -0.592 5.594 -9.345 1.00 1.85 C ATOM 446 CE LYS A 30 0.045 5.047 -10.611 1.00 2.43 C ATOM 447 NZ LYS A 30 0.616 3.691 -10.403 1.00 2.85 N ATOM 0 H LYS A 30 -1.114 5.578 -4.604 1.00 0.62 H new ATOM 0 HA LYS A 30 1.299 5.024 -5.789 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -1.087 5.257 -6.754 1.00 0.88 H new ATOM 0 HB3 LYS A 30 -0.728 6.964 -6.922 1.00 0.88 H new ATOM 0 HG2 LYS A 30 1.126 6.495 -8.425 1.00 1.49 H new ATOM 0 HG3 LYS A 30 0.984 4.772 -8.141 1.00 1.49 H new ATOM 0 HD2 LYS A 30 -1.416 4.947 -9.043 1.00 1.85 H new ATOM 0 HD3 LYS A 30 -1.017 6.577 -9.547 1.00 1.85 H new ATOM 0 HE2 LYS A 30 -0.701 5.009 -11.405 1.00 2.43 H new ATOM 0 HE3 LYS A 30 0.831 5.725 -10.944 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 0.683 3.199 -11.317 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 1.564 3.774 -9.984 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 0.001 3.150 -9.762 1.00 2.85 H new ATOM 461 N GLU A 31 0.957 8.226 -5.180 1.00 0.61 N ATOM 462 CA GLU A 31 1.659 9.498 -5.183 1.00 0.73 C ATOM 463 C GLU A 31 2.522 9.672 -3.947 1.00 0.72 C ATOM 464 O GLU A 31 3.605 10.250 -4.027 1.00 0.83 O ATOM 465 CB GLU A 31 0.681 10.661 -5.357 1.00 0.87 C ATOM 466 CG GLU A 31 -0.463 10.665 -4.363 1.00 1.24 C ATOM 467 CD GLU A 31 -1.440 11.791 -4.616 1.00 1.84 C ATOM 468 OE1 GLU A 31 -2.345 11.619 -5.458 1.00 2.23 O ATOM 469 OE2 GLU A 31 -1.318 12.848 -3.966 1.00 2.21 O ATOM 0 H GLU A 31 -0.002 8.268 -4.834 1.00 0.61 H new ATOM 0 HA GLU A 31 2.334 9.499 -6.039 1.00 0.73 H new ATOM 0 HB2 GLU A 31 1.229 11.599 -5.267 1.00 0.87 H new ATOM 0 HB3 GLU A 31 0.270 10.628 -6.366 1.00 0.87 H new ATOM 0 HG2 GLU A 31 -0.989 9.712 -4.415 1.00 1.24 H new ATOM 0 HG3 GLU A 31 -0.063 10.754 -3.353 1.00 1.24 H new ATOM 476 N GLN A 32 2.062 9.148 -2.821 1.00 0.70 N ATOM 477 CA GLN A 32 2.808 9.212 -1.587 1.00 0.85 C ATOM 478 C GLN A 32 4.105 8.445 -1.747 1.00 0.92 C ATOM 479 O GLN A 32 5.081 8.713 -1.052 1.00 1.16 O ATOM 480 CB GLN A 32 1.999 8.646 -0.440 1.00 0.89 C ATOM 481 CG GLN A 32 1.931 7.151 -0.491 1.00 1.46 C ATOM 482 CD GLN A 32 1.480 6.507 0.792 1.00 1.62 C ATOM 483 OE1 GLN A 32 0.808 5.484 0.769 1.00 2.54 O ATOM 484 NE2 GLN A 32 1.869 7.073 1.916 1.00 1.18 N ATOM 0 H GLN A 32 1.164 8.670 -2.743 1.00 0.70 H new ATOM 0 HA GLN A 32 3.028 10.255 -1.358 1.00 0.85 H new ATOM 0 HB2 GLN A 32 2.442 8.957 0.506 1.00 0.89 H new ATOM 0 HB3 GLN A 32 0.990 9.057 -0.470 1.00 0.89 H new ATOM 0 HG2 GLN A 32 1.250 6.857 -1.290 1.00 1.46 H new ATOM 0 HG3 GLN A 32 2.916 6.763 -0.752 1.00 1.46 H new ATOM 0 HE21 GLN A 32 2.428 7.926 1.891 1.00 1.18 H new ATOM 0 HE22 GLN A 32 1.611 6.659 2.812 1.00 1.18 H new ATOM 493 N LEU A 33 4.097 7.472 -2.665 1.00 0.81 N ATOM 494 CA LEU A 33 5.290 6.768 -3.015 1.00 0.93 C ATOM 495 C LEU A 33 6.282 7.781 -3.488 1.00 1.07 C ATOM 496 O LEU A 33 7.363 7.907 -2.919 1.00 1.69 O ATOM 497 CB LEU A 33 4.983 5.758 -4.113 1.00 1.17 C ATOM 498 CG LEU A 33 6.040 4.689 -4.344 1.00 1.42 C ATOM 499 CD1 LEU A 33 6.837 4.942 -5.591 1.00 2.06 C ATOM 500 CD2 LEU A 33 6.996 4.592 -3.186 1.00 1.99 C ATOM 0 H LEU A 33 3.264 7.169 -3.169 1.00 0.81 H new ATOM 0 HA LEU A 33 5.692 6.222 -2.162 1.00 0.93 H new ATOM 0 HB2 LEU A 33 4.041 5.265 -3.874 1.00 1.17 H new ATOM 0 HB3 LEU A 33 4.831 6.300 -5.047 1.00 1.17 H new ATOM 0 HG LEU A 33 5.493 3.752 -4.450 1.00 1.42 H new ATOM 0 HD11 LEU A 33 7.579 4.153 -5.715 1.00 2.06 H new ATOM 0 HD12 LEU A 33 6.170 4.951 -6.453 1.00 2.06 H new ATOM 0 HD13 LEU A 33 7.341 5.905 -5.512 1.00 2.06 H new ATOM 0 HD21 LEU A 33 7.736 3.818 -3.389 1.00 1.99 H new ATOM 0 HD22 LEU A 33 7.500 5.549 -3.049 1.00 1.99 H new ATOM 0 HD23 LEU A 33 6.445 4.339 -2.280 1.00 1.99 H new ATOM 512 N LYS A 34 5.882 8.476 -4.560 1.00 0.94 N ATOM 513 CA LYS A 34 6.601 9.629 -5.127 1.00 1.45 C ATOM 514 C LYS A 34 7.908 9.192 -5.732 1.00 1.39 C ATOM 515 O LYS A 34 8.466 9.842 -6.612 1.00 1.76 O ATOM 516 CB LYS A 34 6.829 10.726 -4.074 1.00 2.17 C ATOM 517 CG LYS A 34 8.216 10.683 -3.428 1.00 2.88 C ATOM 518 CD LYS A 34 8.155 10.565 -1.912 1.00 3.44 C ATOM 519 CE LYS A 34 9.484 10.065 -1.362 1.00 3.73 C ATOM 520 NZ LYS A 34 9.487 9.961 0.118 1.00 4.48 N ATOM 0 H LYS A 34 5.029 8.249 -5.071 1.00 0.94 H new ATOM 0 HA LYS A 34 5.978 10.053 -5.914 1.00 1.45 H new ATOM 0 HB2 LYS A 34 6.686 11.700 -4.541 1.00 2.17 H new ATOM 0 HB3 LYS A 34 6.072 10.632 -3.295 1.00 2.17 H new ATOM 0 HG2 LYS A 34 8.774 9.838 -3.832 1.00 2.88 H new ATOM 0 HG3 LYS A 34 8.765 11.586 -3.696 1.00 2.88 H new ATOM 0 HD2 LYS A 34 7.916 11.535 -1.475 1.00 3.44 H new ATOM 0 HD3 LYS A 34 7.356 9.881 -1.626 1.00 3.44 H new ATOM 0 HE2 LYS A 34 9.706 9.088 -1.791 1.00 3.73 H new ATOM 0 HE3 LYS A 34 10.280 10.740 -1.677 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 10.182 10.627 0.511 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 8.541 10.191 0.484 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 9.740 8.992 0.397 1.00 4.48 H new ATOM 534 N ILE A 35 8.322 8.041 -5.264 1.00 1.35 N ATOM 535 CA ILE A 35 9.519 7.369 -5.635 1.00 1.63 C ATOM 536 C ILE A 35 10.762 8.189 -5.392 1.00 1.96 C ATOM 537 O ILE A 35 10.930 9.318 -5.847 1.00 2.64 O ATOM 538 CB ILE A 35 9.506 6.859 -7.060 1.00 2.12 C ATOM 539 CG1 ILE A 35 8.119 6.924 -7.686 1.00 2.74 C ATOM 540 CG2 ILE A 35 9.957 5.418 -7.025 1.00 2.59 C ATOM 541 CD1 ILE A 35 8.136 7.055 -9.186 1.00 3.76 C ATOM 0 H ILE A 35 7.787 7.523 -4.567 1.00 1.35 H new ATOM 0 HA ILE A 35 9.553 6.504 -4.973 1.00 1.63 H new ATOM 0 HB ILE A 35 10.164 7.485 -7.663 1.00 2.12 H new ATOM 0 HG12 ILE A 35 7.566 6.025 -7.415 1.00 2.74 H new ATOM 0 HG13 ILE A 35 7.579 7.771 -7.263 1.00 2.74 H new ATOM 0 HG21 ILE A 35 9.961 5.013 -8.037 1.00 2.59 H new ATOM 0 HG22 ILE A 35 10.962 5.361 -6.608 1.00 2.59 H new ATOM 0 HG23 ILE A 35 9.274 4.838 -6.405 1.00 2.59 H new ATOM 0 HD11 ILE A 35 7.113 7.095 -9.559 1.00 3.76 H new ATOM 0 HD12 ILE A 35 8.660 7.969 -9.466 1.00 3.76 H new ATOM 0 HD13 ILE A 35 8.647 6.196 -9.620 1.00 3.76 H new ATOM 553 N ASP A 36 11.635 7.557 -4.668 1.00 2.13 N ATOM 554 CA ASP A 36 12.913 8.124 -4.301 1.00 2.80 C ATOM 555 C ASP A 36 13.882 7.823 -5.408 1.00 3.12 C ATOM 556 O ASP A 36 14.594 8.690 -5.911 1.00 3.82 O ATOM 557 CB ASP A 36 13.402 7.474 -3.008 1.00 3.08 C ATOM 558 CG ASP A 36 14.532 8.244 -2.352 1.00 3.97 C ATOM 559 OD1 ASP A 36 15.697 8.063 -2.766 1.00 4.20 O ATOM 560 OD2 ASP A 36 14.262 9.033 -1.426 1.00 4.62 O ATOM 0 H ASP A 36 11.484 6.616 -4.305 1.00 2.13 H new ATOM 0 HA ASP A 36 12.827 9.200 -4.148 1.00 2.80 H new ATOM 0 HB2 ASP A 36 12.569 7.395 -2.309 1.00 3.08 H new ATOM 0 HB3 ASP A 36 13.737 6.459 -3.221 1.00 3.08 H new ATOM 565 N ILE A 37 13.822 6.567 -5.818 1.00 2.97 N ATOM 566 CA ILE A 37 14.709 6.010 -6.840 1.00 3.62 C ATOM 567 C ILE A 37 14.220 4.645 -7.298 1.00 3.68 C ATOM 568 O ILE A 37 14.804 4.027 -8.183 1.00 4.36 O ATOM 569 CB ILE A 37 16.106 5.753 -6.278 1.00 4.24 C ATOM 570 CG1 ILE A 37 15.936 5.083 -4.926 1.00 4.13 C ATOM 571 CG2 ILE A 37 16.957 7.014 -6.205 1.00 4.75 C ATOM 572 CD1 ILE A 37 17.197 5.016 -4.088 1.00 5.00 C ATOM 0 H ILE A 37 13.150 5.893 -5.450 1.00 2.97 H new ATOM 0 HA ILE A 37 14.723 6.737 -7.652 1.00 3.62 H new ATOM 0 HB ILE A 37 16.658 5.098 -6.952 1.00 4.24 H new ATOM 0 HG12 ILE A 37 15.171 5.619 -4.364 1.00 4.13 H new ATOM 0 HG13 ILE A 37 15.566 4.070 -5.082 1.00 4.13 H new ATOM 0 HG21 ILE A 37 17.938 6.768 -5.798 1.00 4.75 H new ATOM 0 HG22 ILE A 37 17.074 7.433 -7.205 1.00 4.75 H new ATOM 0 HG23 ILE A 37 16.470 7.745 -5.560 1.00 4.75 H new ATOM 0 HD11 ILE A 37 16.979 4.522 -3.141 1.00 5.00 H new ATOM 0 HD12 ILE A 37 17.961 4.453 -4.624 1.00 5.00 H new ATOM 0 HD13 ILE A 37 17.560 6.026 -3.895 1.00 5.00 H new ATOM 584 N GLY A 38 13.136 4.192 -6.706 1.00 3.22 N ATOM 585 CA GLY A 38 12.790 2.798 -6.789 1.00 3.64 C ATOM 586 C GLY A 38 11.624 2.489 -5.911 1.00 3.45 C ATOM 587 O GLY A 38 10.789 1.641 -6.219 1.00 4.13 O ATOM 0 H GLY A 38 12.487 4.766 -6.168 1.00 3.22 H new ATOM 0 HA2 GLY A 38 12.553 2.538 -7.821 1.00 3.64 H new ATOM 0 HA3 GLY A 38 13.644 2.188 -6.495 1.00 3.64 H new ATOM 591 N ASP A 39 11.569 3.216 -4.815 1.00 2.80 N ATOM 592 CA ASP A 39 10.647 2.913 -3.756 1.00 2.71 C ATOM 593 C ASP A 39 10.152 4.174 -3.098 1.00 2.33 C ATOM 594 O ASP A 39 10.311 5.270 -3.634 1.00 2.74 O ATOM 595 CB ASP A 39 11.374 2.084 -2.723 1.00 3.05 C ATOM 596 CG ASP A 39 10.510 1.070 -2.060 1.00 3.76 C ATOM 597 OD1 ASP A 39 9.828 1.430 -1.101 1.00 4.31 O ATOM 598 OD2 ASP A 39 10.525 -0.093 -2.490 1.00 4.14 O ATOM 0 H ASP A 39 12.161 4.028 -4.639 1.00 2.80 H new ATOM 0 HA ASP A 39 9.793 2.376 -4.168 1.00 2.71 H new ATOM 0 HB2 ASP A 39 12.214 1.578 -3.200 1.00 3.05 H new ATOM 0 HB3 ASP A 39 11.790 2.747 -1.964 1.00 3.05 H new ATOM 603 N VAL A 40 9.594 4.000 -1.915 1.00 1.99 N ATOM 604 CA VAL A 40 9.112 5.102 -1.102 1.00 2.05 C ATOM 605 C VAL A 40 10.292 5.930 -0.723 1.00 2.30 C ATOM 606 O VAL A 40 10.255 7.150 -0.580 1.00 2.96 O ATOM 607 CB VAL A 40 8.412 4.572 0.168 1.00 1.94 C ATOM 608 CG1 VAL A 40 7.728 3.257 -0.110 1.00 2.24 C ATOM 609 CG2 VAL A 40 9.359 4.421 1.354 1.00 2.34 C ATOM 0 H VAL A 40 9.461 3.084 -1.487 1.00 1.99 H new ATOM 0 HA VAL A 40 8.387 5.693 -1.661 1.00 2.05 H new ATOM 0 HB VAL A 40 7.670 5.322 0.442 1.00 1.94 H new ATOM 0 HG11 VAL A 40 7.241 2.901 0.798 1.00 2.24 H new ATOM 0 HG12 VAL A 40 6.982 3.393 -0.893 1.00 2.24 H new ATOM 0 HG13 VAL A 40 8.466 2.525 -0.437 1.00 2.24 H new ATOM 0 HG21 VAL A 40 8.807 4.045 2.215 1.00 2.34 H new ATOM 0 HG22 VAL A 40 10.154 3.720 1.098 1.00 2.34 H new ATOM 0 HG23 VAL A 40 9.795 5.390 1.597 1.00 2.34 H new ATOM 619 N THR A 41 11.344 5.188 -0.640 1.00 2.14 N ATOM 620 CA THR A 41 12.645 5.670 -0.245 1.00 2.64 C ATOM 621 C THR A 41 13.719 4.633 -0.515 1.00 2.56 C ATOM 622 O THR A 41 14.590 4.849 -1.354 1.00 2.86 O ATOM 623 CB THR A 41 12.706 6.094 1.250 1.00 3.16 C ATOM 624 OG1 THR A 41 11.833 7.199 1.502 1.00 3.46 O ATOM 625 CG2 THR A 41 14.123 6.477 1.650 1.00 3.83 C ATOM 0 H THR A 41 11.332 4.190 -0.851 1.00 2.14 H new ATOM 0 HA THR A 41 12.829 6.557 -0.851 1.00 2.64 H new ATOM 0 HB THR A 41 12.385 5.239 1.844 1.00 3.16 H new ATOM 0 HG1 THR A 41 11.461 7.522 0.655 1.00 3.46 H new ATOM 0 HG21 THR A 41 14.138 6.769 2.700 1.00 3.83 H new ATOM 0 HG22 THR A 41 14.786 5.625 1.501 1.00 3.83 H new ATOM 0 HG23 THR A 41 14.461 7.312 1.036 1.00 3.83 H new ATOM 633 N PRO A 42 13.667 3.479 0.159 1.00 2.63 N ATOM 634 CA PRO A 42 14.800 2.587 0.206 1.00 2.78 C ATOM 635 C PRO A 42 15.077 1.810 -1.079 1.00 2.23 C ATOM 636 O PRO A 42 16.074 1.087 -1.133 1.00 2.68 O ATOM 637 CB PRO A 42 14.483 1.623 1.360 1.00 3.58 C ATOM 638 CG PRO A 42 13.267 2.181 2.018 1.00 3.83 C ATOM 639 CD PRO A 42 12.558 2.963 0.955 1.00 3.17 C ATOM 0 HA PRO A 42 15.711 3.169 0.344 1.00 2.78 H new ATOM 0 HB2 PRO A 42 14.302 0.614 0.990 1.00 3.58 H new ATOM 0 HB3 PRO A 42 15.316 1.561 2.061 1.00 3.58 H new ATOM 0 HG2 PRO A 42 12.632 1.385 2.409 1.00 3.83 H new ATOM 0 HG3 PRO A 42 13.535 2.818 2.861 1.00 3.83 H new ATOM 0 HD2 PRO A 42 11.891 2.335 0.365 1.00 3.17 H new ATOM 0 HD3 PRO A 42 11.951 3.765 1.376 1.00 3.17 H new ATOM 647 N ASP A 43 14.190 1.901 -2.094 1.00 1.68 N ATOM 648 CA ASP A 43 14.448 1.264 -3.385 1.00 2.02 C ATOM 649 C ASP A 43 14.235 -0.226 -3.211 1.00 1.92 C ATOM 650 O ASP A 43 14.631 -1.055 -4.029 1.00 2.45 O ATOM 651 CB ASP A 43 15.860 1.599 -3.900 1.00 2.73 C ATOM 652 CG ASP A 43 16.198 0.953 -5.227 1.00 3.63 C ATOM 653 OD1 ASP A 43 15.407 1.086 -6.178 1.00 4.26 O ATOM 654 OD2 ASP A 43 17.265 0.311 -5.323 1.00 4.00 O ATOM 0 H ASP A 43 13.304 2.404 -2.038 1.00 1.68 H new ATOM 0 HA ASP A 43 13.762 1.642 -4.143 1.00 2.02 H new ATOM 0 HB2 ASP A 43 15.953 2.680 -3.999 1.00 2.73 H new ATOM 0 HB3 ASP A 43 16.592 1.283 -3.156 1.00 2.73 H new ATOM 659 N GLY A 44 13.570 -0.537 -2.110 1.00 1.56 N ATOM 660 CA GLY A 44 13.209 -1.889 -1.824 1.00 1.72 C ATOM 661 C GLY A 44 12.536 -2.002 -0.483 1.00 1.52 C ATOM 662 O GLY A 44 13.066 -2.585 0.464 1.00 2.01 O ATOM 0 H GLY A 44 13.275 0.141 -1.407 1.00 1.56 H new ATOM 0 HA2 GLY A 44 12.542 -2.262 -2.601 1.00 1.72 H new ATOM 0 HA3 GLY A 44 14.100 -2.517 -1.841 1.00 1.72 H new ATOM 666 N ARG A 45 11.364 -1.418 -0.425 1.00 1.08 N ATOM 667 CA ARG A 45 10.570 -1.335 0.779 1.00 1.04 C ATOM 668 C ARG A 45 9.159 -1.732 0.431 1.00 0.95 C ATOM 669 O ARG A 45 8.575 -2.630 1.021 1.00 1.30 O ATOM 670 CB ARG A 45 10.570 0.103 1.273 1.00 1.03 C ATOM 671 CG ARG A 45 10.020 0.297 2.672 1.00 1.37 C ATOM 672 CD ARG A 45 11.010 -0.173 3.727 1.00 1.78 C ATOM 673 NE ARG A 45 10.631 0.293 5.053 1.00 2.21 N ATOM 674 CZ ARG A 45 11.445 0.360 6.098 1.00 2.73 C ATOM 675 NH1 ARG A 45 12.706 -0.053 6.001 1.00 3.14 N ATOM 676 NH2 ARG A 45 10.986 0.847 7.244 1.00 3.34 N ATOM 0 H ARG A 45 10.924 -0.976 -1.232 1.00 1.08 H new ATOM 0 HA ARG A 45 10.975 -1.988 1.552 1.00 1.04 H new ATOM 0 HB2 ARG A 45 11.592 0.482 1.244 1.00 1.03 H new ATOM 0 HB3 ARG A 45 9.986 0.710 0.581 1.00 1.03 H new ATOM 0 HG2 ARG A 45 9.789 1.350 2.831 1.00 1.37 H new ATOM 0 HG3 ARG A 45 9.085 -0.254 2.777 1.00 1.37 H new ATOM 0 HD2 ARG A 45 11.060 -1.262 3.722 1.00 1.78 H new ATOM 0 HD3 ARG A 45 12.007 0.193 3.482 1.00 1.78 H new ATOM 0 HE ARG A 45 9.665 0.591 5.189 1.00 2.21 H new ATOM 0 HH11 ARG A 45 13.054 -0.425 5.117 1.00 3.14 H new ATOM 0 HH12 ARG A 45 13.325 0.002 6.810 1.00 3.14 H new ATOM 0 HH21 ARG A 45 10.019 1.164 7.313 1.00 3.34 H new ATOM 0 HH22 ARG A 45 11.600 0.905 8.056 1.00 3.34 H new ATOM 690 N PHE A 46 8.630 -1.028 -0.539 1.00 0.77 N ATOM 691 CA PHE A 46 7.324 -1.288 -1.062 1.00 0.81 C ATOM 692 C PHE A 46 7.422 -2.066 -2.379 1.00 0.98 C ATOM 693 O PHE A 46 8.379 -1.911 -3.135 1.00 1.61 O ATOM 694 CB PHE A 46 6.624 0.058 -1.256 1.00 1.33 C ATOM 695 CG PHE A 46 6.605 0.567 -2.669 1.00 1.09 C ATOM 696 CD1 PHE A 46 7.751 1.080 -3.231 1.00 1.27 C ATOM 697 CD2 PHE A 46 5.449 0.536 -3.428 1.00 1.28 C ATOM 698 CE1 PHE A 46 7.759 1.545 -4.532 1.00 1.79 C ATOM 699 CE2 PHE A 46 5.444 1.002 -4.728 1.00 1.77 C ATOM 700 CZ PHE A 46 6.602 1.505 -5.282 1.00 2.07 C ATOM 0 H PHE A 46 9.107 -0.247 -0.990 1.00 0.77 H new ATOM 0 HA PHE A 46 6.747 -1.904 -0.372 1.00 0.81 H new ATOM 0 HB2 PHE A 46 5.596 -0.030 -0.904 1.00 1.33 H new ATOM 0 HB3 PHE A 46 7.114 0.800 -0.625 1.00 1.33 H new ATOM 0 HD1 PHE A 46 8.658 1.120 -2.646 1.00 1.27 H new ATOM 0 HD2 PHE A 46 4.539 0.143 -2.999 1.00 1.28 H new ATOM 0 HE1 PHE A 46 8.669 1.939 -4.961 1.00 1.79 H new ATOM 0 HE2 PHE A 46 4.535 0.972 -5.310 1.00 1.77 H new ATOM 0 HZ PHE A 46 6.603 1.866 -6.300 1.00 2.07 H new ATOM 710 N SER A 47 6.454 -2.933 -2.619 1.00 0.83 N ATOM 711 CA SER A 47 6.325 -3.626 -3.899 1.00 1.07 C ATOM 712 C SER A 47 4.867 -4.026 -4.109 1.00 1.07 C ATOM 713 O SER A 47 4.423 -5.051 -3.599 1.00 1.22 O ATOM 714 CB SER A 47 7.233 -4.860 -3.933 1.00 1.34 C ATOM 715 OG SER A 47 8.595 -4.498 -3.762 1.00 1.91 O ATOM 0 H SER A 47 5.735 -3.179 -1.938 1.00 0.83 H new ATOM 0 HA SER A 47 6.634 -2.959 -4.704 1.00 1.07 H new ATOM 0 HB2 SER A 47 6.937 -5.555 -3.147 1.00 1.34 H new ATOM 0 HB3 SER A 47 7.108 -5.381 -4.882 1.00 1.34 H new ATOM 0 HG SER A 47 8.688 -3.526 -3.843 1.00 1.91 H new ATOM 721 N ILE A 48 4.125 -3.212 -4.852 1.00 1.27 N ATOM 722 CA ILE A 48 2.672 -3.346 -4.884 1.00 1.50 C ATOM 723 C ILE A 48 2.187 -4.343 -5.930 1.00 1.43 C ATOM 724 O ILE A 48 2.707 -4.415 -7.047 1.00 1.75 O ATOM 725 CB ILE A 48 1.940 -1.986 -5.123 1.00 2.21 C ATOM 726 CG1 ILE A 48 1.923 -1.584 -6.606 1.00 2.84 C ATOM 727 CG2 ILE A 48 2.570 -0.878 -4.300 1.00 2.84 C ATOM 728 CD1 ILE A 48 3.295 -1.399 -7.207 1.00 3.19 C ATOM 0 H ILE A 48 4.499 -2.462 -5.433 1.00 1.27 H new ATOM 0 HA ILE A 48 2.418 -3.720 -3.892 1.00 1.50 H new ATOM 0 HB ILE A 48 0.908 -2.130 -4.804 1.00 2.21 H new ATOM 0 HG12 ILE A 48 1.389 -2.347 -7.173 1.00 2.84 H new ATOM 0 HG13 ILE A 48 1.362 -0.656 -6.714 1.00 2.84 H new ATOM 0 HG21 ILE A 48 2.042 0.058 -4.485 1.00 2.84 H new ATOM 0 HG22 ILE A 48 2.504 -1.129 -3.241 1.00 2.84 H new ATOM 0 HG23 ILE A 48 3.617 -0.766 -4.582 1.00 2.84 H new ATOM 0 HD11 ILE A 48 3.198 -1.116 -8.255 1.00 3.19 H new ATOM 0 HD12 ILE A 48 3.826 -0.615 -6.667 1.00 3.19 H new ATOM 0 HD13 ILE A 48 3.853 -2.332 -7.133 1.00 3.19 H new ATOM 740 N ASP A 49 1.221 -5.146 -5.528 1.00 1.31 N ATOM 741 CA ASP A 49 0.340 -5.813 -6.478 1.00 1.69 C ATOM 742 C ASP A 49 -0.971 -6.220 -5.808 1.00 1.64 C ATOM 743 O ASP A 49 -1.012 -6.626 -4.646 1.00 1.41 O ATOM 744 CB ASP A 49 1.017 -7.044 -7.115 1.00 2.12 C ATOM 745 CG ASP A 49 1.248 -8.195 -6.152 1.00 2.77 C ATOM 746 OD1 ASP A 49 0.297 -8.961 -5.892 1.00 3.22 O ATOM 747 OD2 ASP A 49 2.396 -8.362 -5.685 1.00 3.31 O ATOM 0 H ASP A 49 1.023 -5.355 -4.549 1.00 1.31 H new ATOM 0 HA ASP A 49 0.123 -5.100 -7.274 1.00 1.69 H new ATOM 0 HB2 ASP A 49 0.401 -7.396 -7.943 1.00 2.12 H new ATOM 0 HB3 ASP A 49 1.975 -6.740 -7.537 1.00 2.12 H new ATOM 752 N THR A 50 -2.047 -6.000 -6.547 1.00 2.02 N ATOM 753 CA THR A 50 -3.366 -6.563 -6.279 1.00 2.18 C ATOM 754 C THR A 50 -3.358 -8.063 -5.945 1.00 2.22 C ATOM 755 O THR A 50 -4.007 -8.474 -4.994 1.00 2.15 O ATOM 756 CB THR A 50 -4.289 -6.311 -7.484 1.00 2.76 C ATOM 757 OG1 THR A 50 -4.328 -4.905 -7.771 1.00 3.22 O ATOM 758 CG2 THR A 50 -5.701 -6.817 -7.215 1.00 3.25 C ATOM 0 H THR A 50 -2.028 -5.406 -7.376 1.00 2.02 H new ATOM 0 HA THR A 50 -3.734 -6.056 -5.387 1.00 2.18 H new ATOM 0 HB THR A 50 -3.890 -6.856 -8.340 1.00 2.76 H new ATOM 0 HG1 THR A 50 -4.914 -4.744 -8.540 1.00 3.22 H new ATOM 0 HG21 THR A 50 -6.329 -6.624 -8.085 1.00 3.25 H new ATOM 0 HG22 THR A 50 -5.672 -7.889 -7.019 1.00 3.25 H new ATOM 0 HG23 THR A 50 -6.114 -6.300 -6.348 1.00 3.25 H new ATOM 766 N LEU A 51 -2.614 -8.854 -6.718 1.00 2.53 N ATOM 767 CA LEU A 51 -2.916 -10.286 -6.890 1.00 2.91 C ATOM 768 C LEU A 51 -3.044 -11.087 -5.586 1.00 2.86 C ATOM 769 O LEU A 51 -3.916 -11.953 -5.486 1.00 3.11 O ATOM 770 CB LEU A 51 -1.852 -10.931 -7.781 1.00 3.32 C ATOM 771 CG LEU A 51 -1.759 -10.357 -9.197 1.00 3.88 C ATOM 772 CD1 LEU A 51 -0.678 -11.069 -9.992 1.00 4.31 C ATOM 773 CD2 LEU A 51 -3.102 -10.462 -9.907 1.00 4.45 C ATOM 0 H LEU A 51 -1.797 -8.533 -7.237 1.00 2.53 H new ATOM 0 HA LEU A 51 -3.902 -10.321 -7.353 1.00 2.91 H new ATOM 0 HB2 LEU A 51 -0.881 -10.824 -7.297 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -2.057 -11.999 -7.851 1.00 3.32 H new ATOM 0 HG LEU A 51 -1.492 -9.303 -9.122 1.00 3.88 H new ATOM 0 HD11 LEU A 51 -0.627 -10.647 -10.996 1.00 4.31 H new ATOM 0 HD12 LEU A 51 0.284 -10.940 -9.495 1.00 4.31 H new ATOM 0 HD13 LEU A 51 -0.914 -12.131 -10.056 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -3.016 -10.049 -10.912 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -3.400 -11.509 -9.969 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -3.853 -9.904 -9.349 1.00 4.45 H new ATOM 785 N ARG A 52 -2.202 -10.823 -4.598 1.00 2.70 N ATOM 786 CA ARG A 52 -2.333 -11.496 -3.299 1.00 2.89 C ATOM 787 C ARG A 52 -3.674 -11.137 -2.667 1.00 2.74 C ATOM 788 O ARG A 52 -4.498 -11.989 -2.337 1.00 3.03 O ATOM 789 CB ARG A 52 -1.209 -11.090 -2.336 1.00 3.01 C ATOM 790 CG ARG A 52 0.020 -10.497 -3.007 1.00 3.73 C ATOM 791 CD ARG A 52 0.800 -11.520 -3.812 1.00 4.23 C ATOM 792 NE ARG A 52 1.940 -10.894 -4.468 1.00 4.78 N ATOM 793 CZ ARG A 52 3.196 -11.305 -4.339 1.00 5.52 C ATOM 794 NH1 ARG A 52 3.481 -12.385 -3.622 1.00 5.84 N ATOM 795 NH2 ARG A 52 4.167 -10.627 -4.934 1.00 6.26 N ATOM 0 H ARG A 52 -1.430 -10.160 -4.661 1.00 2.70 H new ATOM 0 HA ARG A 52 -2.268 -12.570 -3.475 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -1.603 -10.364 -1.624 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -0.906 -11.966 -1.763 1.00 3.01 H new ATOM 0 HG2 ARG A 52 -0.287 -9.682 -3.663 1.00 3.73 H new ATOM 0 HG3 ARG A 52 0.671 -10.066 -2.247 1.00 3.73 H new ATOM 0 HD2 ARG A 52 1.145 -12.320 -3.157 1.00 4.23 H new ATOM 0 HD3 ARG A 52 0.150 -11.976 -4.558 1.00 4.23 H new ATOM 0 HE ARG A 52 1.762 -10.087 -5.066 1.00 4.78 H new ATOM 0 HH11 ARG A 52 2.733 -12.906 -3.165 1.00 5.84 H new ATOM 0 HH12 ARG A 52 4.449 -12.694 -3.528 1.00 5.84 H new ATOM 0 HH21 ARG A 52 3.946 -9.797 -5.485 1.00 6.26 H new ATOM 0 HH22 ARG A 52 5.135 -10.935 -4.841 1.00 6.26 H new ATOM 809 N CYS A 53 -3.832 -9.840 -2.520 1.00 2.45 N ATOM 810 CA CYS A 53 -4.970 -9.186 -1.898 1.00 2.49 C ATOM 811 C CYS A 53 -6.252 -9.392 -2.726 1.00 2.65 C ATOM 812 O CYS A 53 -6.178 -9.861 -3.858 1.00 2.79 O ATOM 813 CB CYS A 53 -4.651 -7.721 -1.670 1.00 2.60 C ATOM 814 SG CYS A 53 -5.838 -6.871 -0.633 1.00 3.04 S ATOM 0 H CYS A 53 -3.133 -9.174 -2.848 1.00 2.45 H new ATOM 0 HA CYS A 53 -5.162 -9.641 -0.926 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -3.664 -7.641 -1.215 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -4.599 -7.216 -2.635 1.00 2.60 H new ATOM 0 HG CYS A 53 -5.481 -5.629 -0.494 1.00 3.04 H new ATOM 819 N VAL A 54 -7.414 -9.059 -2.132 1.00 2.91 N ATOM 820 CA VAL A 54 -8.762 -9.535 -2.530 1.00 3.32 C ATOM 821 C VAL A 54 -8.897 -11.011 -2.187 1.00 3.50 C ATOM 822 O VAL A 54 -9.719 -11.753 -2.731 1.00 4.01 O ATOM 823 CB VAL A 54 -9.156 -9.265 -4.029 1.00 3.67 C ATOM 824 CG1 VAL A 54 -8.662 -7.905 -4.490 1.00 4.32 C ATOM 825 CG2 VAL A 54 -8.694 -10.357 -4.993 1.00 3.77 C ATOM 0 H VAL A 54 -7.446 -8.428 -1.331 1.00 2.91 H new ATOM 0 HA VAL A 54 -9.472 -8.939 -1.957 1.00 3.32 H new ATOM 0 HB VAL A 54 -10.246 -9.277 -4.052 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -8.949 -7.747 -5.530 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -9.105 -7.127 -3.869 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -7.576 -7.864 -4.403 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -9.002 -10.101 -6.007 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -7.608 -10.441 -4.954 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -9.142 -11.308 -4.707 1.00 3.77 H new ATOM 835 N GLY A 55 -8.112 -11.395 -1.197 1.00 3.31 N ATOM 836 CA GLY A 55 -8.061 -12.757 -0.748 1.00 3.81 C ATOM 837 C GLY A 55 -8.631 -12.930 0.652 1.00 3.97 C ATOM 838 O GLY A 55 -7.900 -13.295 1.575 1.00 4.19 O ATOM 0 H GLY A 55 -7.494 -10.763 -0.687 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -8.616 -13.387 -1.443 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -7.027 -13.102 -0.761 1.00 3.81 H new ATOM 842 N GLY A 56 -9.941 -12.696 0.811 1.00 4.09 N ATOM 843 CA GLY A 56 -10.571 -12.967 2.095 1.00 4.39 C ATOM 844 C GLY A 56 -10.094 -12.109 3.263 1.00 4.05 C ATOM 845 O GLY A 56 -9.655 -12.650 4.280 1.00 4.42 O ATOM 0 H GLY A 56 -10.562 -12.332 0.088 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -11.647 -12.833 1.986 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -10.404 -14.014 2.346 1.00 4.39 H new ATOM 849 N CYS A 57 -10.180 -10.782 3.143 1.00 3.52 N ATOM 850 CA CYS A 57 -9.565 -9.891 4.132 1.00 3.24 C ATOM 851 C CYS A 57 -10.555 -8.773 4.458 1.00 3.09 C ATOM 852 O CYS A 57 -10.584 -8.254 5.574 1.00 3.16 O ATOM 853 CB CYS A 57 -8.383 -9.128 3.543 1.00 2.99 C ATOM 854 SG CYS A 57 -7.465 -10.012 2.282 1.00 3.26 S ATOM 0 H CYS A 57 -10.663 -10.305 2.382 1.00 3.52 H new ATOM 0 HA CYS A 57 -9.273 -10.514 4.978 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -8.749 -8.193 3.117 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -7.700 -8.865 4.351 1.00 2.99 H new ATOM 0 HG CYS A 57 -6.489 -9.268 1.854 1.00 3.26 H new ATOM 859 N ALA A 58 -11.353 -8.423 3.448 1.00 3.13 N ATOM 860 CA ALA A 58 -12.127 -7.182 3.397 1.00 3.16 C ATOM 861 C ALA A 58 -12.933 -6.845 4.654 1.00 3.34 C ATOM 862 O ALA A 58 -13.244 -5.674 4.867 1.00 3.37 O ATOM 863 CB ALA A 58 -13.063 -7.227 2.201 1.00 3.64 C ATOM 0 H ALA A 58 -11.482 -9.009 2.623 1.00 3.13 H new ATOM 0 HA ALA A 58 -11.385 -6.388 3.314 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -13.643 -6.305 2.158 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -12.480 -7.332 1.286 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -13.739 -8.076 2.300 1.00 3.64 H new ATOM 869 N LEU A 59 -13.333 -7.825 5.469 1.00 3.64 N ATOM 870 CA LEU A 59 -14.071 -7.475 6.688 1.00 3.95 C ATOM 871 C LEU A 59 -13.154 -6.848 7.752 1.00 3.73 C ATOM 872 O LEU A 59 -13.569 -6.623 8.888 1.00 4.11 O ATOM 873 CB LEU A 59 -14.782 -8.712 7.261 1.00 4.52 C ATOM 874 CG LEU A 59 -16.088 -9.119 6.560 1.00 4.95 C ATOM 875 CD1 LEU A 59 -15.840 -9.550 5.121 1.00 5.44 C ATOM 876 CD2 LEU A 59 -16.775 -10.232 7.334 1.00 5.35 C ATOM 0 H LEU A 59 -13.170 -8.821 5.320 1.00 3.64 H new ATOM 0 HA LEU A 59 -14.818 -6.730 6.414 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -14.092 -9.555 7.221 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -14.999 -8.528 8.313 1.00 4.52 H new ATOM 0 HG LEU A 59 -16.740 -8.246 6.537 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -16.786 -9.831 4.657 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -15.394 -8.725 4.566 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -15.162 -10.404 5.109 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -17.699 -10.511 6.827 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -16.115 -11.098 7.389 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -17.004 -9.886 8.342 1.00 5.35 H new ATOM 888 N ALA A 60 -11.911 -6.576 7.375 1.00 3.22 N ATOM 889 CA ALA A 60 -11.047 -5.630 8.071 1.00 3.14 C ATOM 890 C ALA A 60 -10.711 -4.493 7.109 1.00 2.75 C ATOM 891 O ALA A 60 -10.834 -4.678 5.901 1.00 2.52 O ATOM 892 CB ALA A 60 -9.782 -6.329 8.555 1.00 3.17 C ATOM 0 H ALA A 60 -11.468 -7.012 6.566 1.00 3.22 H new ATOM 0 HA ALA A 60 -11.555 -5.227 8.948 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -9.145 -5.612 9.073 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -10.050 -7.135 9.238 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -9.244 -6.741 7.701 1.00 3.17 H new ATOM 898 N PRO A 61 -10.270 -3.309 7.571 1.00 2.94 N ATOM 899 CA PRO A 61 -9.663 -2.359 6.646 1.00 2.76 C ATOM 900 C PRO A 61 -8.267 -2.855 6.276 1.00 2.12 C ATOM 901 O PRO A 61 -7.399 -3.007 7.144 1.00 2.13 O ATOM 902 CB PRO A 61 -9.586 -1.056 7.462 1.00 3.40 C ATOM 903 CG PRO A 61 -10.374 -1.310 8.714 1.00 3.83 C ATOM 904 CD PRO A 61 -10.352 -2.796 8.937 1.00 3.56 C ATOM 0 HA PRO A 61 -10.216 -2.228 5.716 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -8.552 -0.802 7.696 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -10.002 -0.219 6.902 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -9.936 -0.784 9.562 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -11.397 -0.948 8.609 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -9.499 -3.105 9.540 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -11.248 -3.145 9.450 1.00 3.56 H new ATOM 912 N ILE A 62 -8.044 -3.107 4.999 1.00 1.88 N ATOM 913 CA ILE A 62 -6.800 -3.728 4.572 1.00 1.44 C ATOM 914 C ILE A 62 -5.886 -2.811 3.767 1.00 1.43 C ATOM 915 O ILE A 62 -6.329 -2.146 2.832 1.00 1.92 O ATOM 916 CB ILE A 62 -7.085 -5.007 3.756 1.00 1.76 C ATOM 917 CG1 ILE A 62 -7.878 -6.004 4.604 1.00 2.26 C ATOM 918 CG2 ILE A 62 -5.792 -5.641 3.253 1.00 2.41 C ATOM 919 CD1 ILE A 62 -7.158 -6.436 5.862 1.00 2.69 C ATOM 0 H ILE A 62 -8.698 -2.895 4.246 1.00 1.88 H new ATOM 0 HA ILE A 62 -6.269 -3.969 5.493 1.00 1.44 H new ATOM 0 HB ILE A 62 -7.680 -4.731 2.885 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -8.833 -5.556 4.878 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -8.100 -6.885 4.002 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -6.026 -6.540 2.682 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -5.264 -4.933 2.615 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -5.162 -5.904 4.102 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -7.779 -7.142 6.413 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -6.215 -6.913 5.596 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -6.960 -5.564 6.485 1.00 2.69 H new ATOM 931 N VAL A 63 -4.618 -2.763 4.151 1.00 1.10 N ATOM 932 CA VAL A 63 -3.545 -2.556 3.195 1.00 1.04 C ATOM 933 C VAL A 63 -2.359 -3.383 3.661 1.00 0.79 C ATOM 934 O VAL A 63 -1.903 -3.238 4.783 1.00 0.90 O ATOM 935 CB VAL A 63 -3.162 -1.077 2.983 1.00 1.33 C ATOM 936 CG1 VAL A 63 -2.602 -0.468 4.242 1.00 1.73 C ATOM 937 CG2 VAL A 63 -2.175 -0.943 1.834 1.00 1.87 C ATOM 0 H VAL A 63 -4.310 -2.865 5.118 1.00 1.10 H new ATOM 0 HA VAL A 63 -3.889 -2.879 2.212 1.00 1.04 H new ATOM 0 HB VAL A 63 -4.069 -0.529 2.728 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -2.342 0.574 4.058 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -3.348 -0.521 5.035 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -1.710 -1.016 4.546 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -1.915 0.107 1.698 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -1.274 -1.513 2.060 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -2.627 -1.326 0.919 1.00 1.87 H new ATOM 947 N MET A 64 -1.868 -4.279 2.853 1.00 0.71 N ATOM 948 CA MET A 64 -0.853 -5.181 3.351 1.00 0.62 C ATOM 949 C MET A 64 0.465 -4.874 2.695 1.00 0.58 C ATOM 950 O MET A 64 0.490 -4.607 1.517 1.00 0.71 O ATOM 951 CB MET A 64 -1.274 -6.627 3.073 1.00 0.74 C ATOM 952 CG MET A 64 -0.265 -7.644 3.556 1.00 0.74 C ATOM 953 SD MET A 64 -0.810 -9.353 3.340 1.00 0.93 S ATOM 954 CE MET A 64 -0.832 -9.494 1.557 1.00 1.65 C ATOM 0 H MET A 64 -2.138 -4.408 1.878 1.00 0.71 H new ATOM 0 HA MET A 64 -0.741 -5.051 4.427 1.00 0.62 H new ATOM 0 HB2 MET A 64 -2.233 -6.819 3.555 1.00 0.74 H new ATOM 0 HB3 MET A 64 -1.425 -6.755 2.001 1.00 0.74 H new ATOM 0 HG2 MET A 64 0.672 -7.499 3.019 1.00 0.74 H new ATOM 0 HG3 MET A 64 -0.058 -7.467 4.611 1.00 0.74 H new ATOM 0 HE1 MET A 64 -0.814 -10.547 1.275 1.00 1.65 H new ATOM 0 HE2 MET A 64 -1.737 -9.029 1.166 1.00 1.65 H new ATOM 0 HE3 MET A 64 0.042 -8.993 1.142 1.00 1.65 H new ATOM 964 N VAL A 65 1.547 -4.879 3.460 1.00 0.53 N ATOM 965 CA VAL A 65 2.877 -4.869 2.874 1.00 0.52 C ATOM 966 C VAL A 65 3.560 -6.128 3.315 1.00 0.54 C ATOM 967 O VAL A 65 3.823 -6.287 4.492 1.00 0.60 O ATOM 968 CB VAL A 65 3.727 -3.678 3.364 1.00 0.61 C ATOM 969 CG1 VAL A 65 3.625 -2.468 2.463 1.00 0.76 C ATOM 970 CG2 VAL A 65 3.296 -3.311 4.752 1.00 0.74 C ATOM 0 H VAL A 65 1.530 -4.890 4.480 1.00 0.53 H new ATOM 0 HA VAL A 65 2.779 -4.789 1.791 1.00 0.52 H new ATOM 0 HB VAL A 65 4.770 -3.993 3.350 1.00 0.61 H new ATOM 0 HG11 VAL A 65 4.245 -1.665 2.861 1.00 0.76 H new ATOM 0 HG12 VAL A 65 3.969 -2.730 1.462 1.00 0.76 H new ATOM 0 HG13 VAL A 65 2.588 -2.136 2.415 1.00 0.76 H new ATOM 0 HG21 VAL A 65 3.891 -2.470 5.107 1.00 0.74 H new ATOM 0 HG22 VAL A 65 2.242 -3.032 4.744 1.00 0.74 H new ATOM 0 HG23 VAL A 65 3.441 -4.164 5.415 1.00 0.74 H new ATOM 980 N GLY A 66 3.853 -7.014 2.391 1.00 0.58 N ATOM 981 CA GLY A 66 4.429 -8.274 2.750 1.00 0.69 C ATOM 982 C GLY A 66 3.671 -8.939 3.869 1.00 0.75 C ATOM 983 O GLY A 66 2.490 -8.665 4.124 1.00 1.10 O ATOM 0 H GLY A 66 3.700 -6.880 1.392 1.00 0.58 H new ATOM 0 HA2 GLY A 66 4.440 -8.929 1.879 1.00 0.69 H new ATOM 0 HA3 GLY A 66 5.466 -8.127 3.051 1.00 0.69 H new ATOM 987 N GLU A 67 4.392 -9.735 4.589 1.00 0.91 N ATOM 988 CA GLU A 67 3.887 -10.346 5.808 1.00 1.04 C ATOM 989 C GLU A 67 3.933 -9.321 6.943 1.00 1.02 C ATOM 990 O GLU A 67 4.247 -9.651 8.087 1.00 1.22 O ATOM 991 CB GLU A 67 4.742 -11.559 6.171 1.00 1.30 C ATOM 992 CG GLU A 67 4.878 -12.575 5.047 1.00 1.80 C ATOM 993 CD GLU A 67 5.951 -13.607 5.331 1.00 2.46 C ATOM 994 OE1 GLU A 67 7.138 -13.307 5.094 1.00 3.01 O ATOM 995 OE2 GLU A 67 5.615 -14.716 5.799 1.00 2.99 O ATOM 0 H GLU A 67 5.353 -9.990 4.361 1.00 0.91 H new ATOM 0 HA GLU A 67 2.858 -10.671 5.653 1.00 1.04 H new ATOM 0 HB2 GLU A 67 5.736 -11.217 6.461 1.00 1.30 H new ATOM 0 HB3 GLU A 67 4.307 -12.050 7.041 1.00 1.30 H new ATOM 0 HG2 GLU A 67 3.923 -13.079 4.898 1.00 1.80 H new ATOM 0 HG3 GLU A 67 5.113 -12.056 4.118 1.00 1.80 H new ATOM 1002 N LYS A 68 3.640 -8.062 6.608 1.00 0.86 N ATOM 1003 CA LYS A 68 3.697 -6.987 7.584 1.00 0.93 C ATOM 1004 C LYS A 68 2.306 -6.407 7.864 1.00 0.87 C ATOM 1005 O LYS A 68 2.079 -5.892 8.951 1.00 1.06 O ATOM 1006 CB LYS A 68 4.643 -5.863 7.119 1.00 0.94 C ATOM 1007 CG LYS A 68 6.054 -6.298 6.712 1.00 1.04 C ATOM 1008 CD LYS A 68 6.754 -7.074 7.820 1.00 1.33 C ATOM 1009 CE LYS A 68 6.875 -6.242 9.087 1.00 1.94 C ATOM 1010 NZ LYS A 68 7.612 -6.959 10.159 1.00 2.62 N ATOM 0 H LYS A 68 3.363 -7.769 5.671 1.00 0.86 H new ATOM 0 HA LYS A 68 4.086 -7.417 8.507 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.182 -5.355 6.272 1.00 0.94 H new ATOM 0 HB3 LYS A 68 4.727 -5.131 7.922 1.00 0.94 H new ATOM 0 HG2 LYS A 68 5.998 -6.916 5.816 1.00 1.04 H new ATOM 0 HG3 LYS A 68 6.645 -5.418 6.456 1.00 1.04 H new ATOM 0 HD2 LYS A 68 6.199 -7.987 8.034 1.00 1.33 H new ATOM 0 HD3 LYS A 68 7.746 -7.376 7.484 1.00 1.33 H new ATOM 0 HE2 LYS A 68 7.387 -5.307 8.859 1.00 1.94 H new ATOM 0 HE3 LYS A 68 5.879 -5.981 9.445 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 7.671 -6.355 11.004 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 7.111 -7.839 10.396 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 8.572 -7.186 9.828 1.00 2.62 H new ATOM 1024 N VAL A 69 1.394 -6.521 6.882 1.00 0.69 N ATOM 1025 CA VAL A 69 -0.016 -5.998 6.975 1.00 0.67 C ATOM 1026 C VAL A 69 -0.170 -4.629 7.708 1.00 0.75 C ATOM 1027 O VAL A 69 -0.081 -4.544 8.935 1.00 0.98 O ATOM 1028 CB VAL A 69 -0.992 -7.034 7.616 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -1.135 -8.260 6.731 1.00 1.44 C ATOM 1030 CG2 VAL A 69 -0.558 -7.455 9.015 1.00 1.51 C ATOM 0 H VAL A 69 1.597 -6.977 5.992 1.00 0.69 H new ATOM 0 HA VAL A 69 -0.286 -5.828 5.933 1.00 0.67 H new ATOM 0 HB VAL A 69 -1.958 -6.537 7.705 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -1.820 -8.968 7.198 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -1.528 -7.963 5.759 1.00 1.44 H new ATOM 0 HG13 VAL A 69 -0.160 -8.730 6.600 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -1.271 -8.176 9.415 1.00 1.51 H new ATOM 0 HG22 VAL A 69 0.431 -7.910 8.967 1.00 1.51 H new ATOM 0 HG23 VAL A 69 -0.524 -6.580 9.664 1.00 1.51 H new ATOM 1040 N TYR A 70 -0.467 -3.553 6.954 1.00 0.69 N ATOM 1041 CA TYR A 70 -0.509 -2.191 7.527 1.00 0.82 C ATOM 1042 C TYR A 70 -1.858 -1.495 7.338 1.00 0.90 C ATOM 1043 O TYR A 70 -2.859 -2.088 6.899 1.00 0.92 O ATOM 1044 CB TYR A 70 0.574 -1.286 6.915 1.00 0.80 C ATOM 1045 CG TYR A 70 1.956 -1.582 7.441 1.00 0.85 C ATOM 1046 CD1 TYR A 70 2.314 -2.870 7.741 1.00 1.34 C ATOM 1047 CD2 TYR A 70 2.906 -0.585 7.609 1.00 1.00 C ATOM 1048 CE1 TYR A 70 3.557 -3.176 8.194 1.00 1.43 C ATOM 1049 CE2 TYR A 70 4.161 -0.882 8.060 1.00 1.12 C ATOM 1050 CZ TYR A 70 4.490 -2.181 8.357 1.00 1.11 C ATOM 1051 OH TYR A 70 5.753 -2.484 8.815 1.00 1.28 O ATOM 0 H TYR A 70 -0.679 -3.597 5.957 1.00 0.69 H new ATOM 0 HA TYR A 70 -0.334 -2.334 8.593 1.00 0.82 H new ATOM 0 HB2 TYR A 70 0.570 -1.406 5.832 1.00 0.80 H new ATOM 0 HB3 TYR A 70 0.328 -0.244 7.121 1.00 0.80 H new ATOM 0 HD1 TYR A 70 1.590 -3.661 7.614 1.00 1.34 H new ATOM 0 HD2 TYR A 70 2.650 0.439 7.380 1.00 1.00 H new ATOM 0 HE1 TYR A 70 3.812 -4.200 8.426 1.00 1.43 H new ATOM 0 HE2 TYR A 70 4.892 -0.097 8.182 1.00 1.12 H new ATOM 0 HH TYR A 70 6.286 -1.664 8.871 1.00 1.28 H new ATOM 1061 N GLY A 71 -1.850 -0.208 7.672 1.00 1.04 N ATOM 1062 CA GLY A 71 -3.006 0.641 7.490 1.00 1.17 C ATOM 1063 C GLY A 71 -2.653 1.893 6.704 1.00 1.20 C ATOM 1064 O GLY A 71 -3.344 2.907 6.791 1.00 1.49 O ATOM 0 H GLY A 71 -1.042 0.267 8.074 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -3.787 0.089 6.967 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -3.411 0.921 8.462 1.00 1.17 H new ATOM 1068 N ASN A 72 -1.558 1.822 5.946 1.00 1.02 N ATOM 1069 CA ASN A 72 -1.136 2.926 5.086 1.00 1.05 C ATOM 1070 C ASN A 72 -2.046 3.007 3.861 1.00 1.32 C ATOM 1071 O ASN A 72 -1.824 2.311 2.874 1.00 1.83 O ATOM 1072 CB ASN A 72 0.352 2.773 4.662 1.00 0.86 C ATOM 1073 CG ASN A 72 0.731 3.767 3.590 1.00 0.90 C ATOM 1074 OD1 ASN A 72 1.262 4.823 3.872 1.00 1.55 O ATOM 1075 ND2 ASN A 72 0.438 3.440 2.353 1.00 1.31 N ATOM 0 H ASN A 72 -0.945 1.007 5.911 1.00 1.02 H new ATOM 0 HA ASN A 72 -1.221 3.855 5.650 1.00 1.05 H new ATOM 0 HB2 ASN A 72 0.995 2.912 5.531 1.00 0.86 H new ATOM 0 HB3 ASN A 72 0.524 1.760 4.297 1.00 0.86 H new ATOM 0 HD21 ASN A 72 0.656 4.081 1.591 1.00 1.31 H new ATOM 0 HD22 ASN A 72 -0.008 2.544 2.154 1.00 1.31 H new ATOM 1082 N VAL A 73 -3.101 3.825 3.960 1.00 1.43 N ATOM 1083 CA VAL A 73 -4.038 4.057 2.851 1.00 1.78 C ATOM 1084 C VAL A 73 -5.024 5.165 3.180 1.00 1.54 C ATOM 1085 O VAL A 73 -4.820 5.916 4.123 1.00 2.08 O ATOM 1086 CB VAL A 73 -4.860 2.815 2.473 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -4.230 2.094 1.309 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -5.017 1.892 3.662 1.00 3.06 C ATOM 0 H VAL A 73 -3.330 4.344 4.808 1.00 1.43 H new ATOM 0 HA VAL A 73 -3.403 4.332 2.009 1.00 1.78 H new ATOM 0 HB VAL A 73 -5.854 3.143 2.169 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -4.827 1.218 1.057 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -4.185 2.762 0.449 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -3.221 1.780 1.578 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -5.602 1.020 3.371 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -4.034 1.571 4.006 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -5.528 2.420 4.467 1.00 3.06 H new ATOM 1098 N THR A 74 -6.060 5.258 2.341 1.00 1.27 N ATOM 1099 CA THR A 74 -7.209 6.154 2.512 1.00 1.39 C ATOM 1100 C THR A 74 -6.785 7.590 2.783 1.00 1.32 C ATOM 1101 O THR A 74 -6.396 7.913 3.904 1.00 1.60 O ATOM 1102 CB THR A 74 -8.191 5.660 3.607 1.00 1.90 C ATOM 1103 OG1 THR A 74 -7.514 5.436 4.844 1.00 2.46 O ATOM 1104 CG2 THR A 74 -8.887 4.377 3.181 1.00 2.49 C ATOM 0 H THR A 74 -6.125 4.692 1.495 1.00 1.27 H new ATOM 0 HA THR A 74 -7.741 6.136 1.561 1.00 1.39 H new ATOM 0 HB THR A 74 -8.936 6.443 3.744 1.00 1.90 H new ATOM 0 HG1 THR A 74 -8.156 5.127 5.517 1.00 2.46 H new ATOM 0 HG21 THR A 74 -9.569 4.054 3.968 1.00 2.49 H new ATOM 0 HG22 THR A 74 -9.449 4.555 2.264 1.00 2.49 H new ATOM 0 HG23 THR A 74 -8.143 3.600 3.005 1.00 2.49 H new ATOM 1112 N PRO A 75 -6.902 8.465 1.745 1.00 1.58 N ATOM 1113 CA PRO A 75 -6.440 9.853 1.749 1.00 1.81 C ATOM 1114 C PRO A 75 -6.322 10.442 3.143 1.00 1.51 C ATOM 1115 O PRO A 75 -7.273 11.018 3.684 1.00 1.78 O ATOM 1116 CB PRO A 75 -7.533 10.549 0.948 1.00 2.39 C ATOM 1117 CG PRO A 75 -8.002 9.525 -0.040 1.00 2.65 C ATOM 1118 CD PRO A 75 -7.556 8.167 0.465 1.00 2.23 C ATOM 0 HA PRO A 75 -5.436 9.962 1.339 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -8.348 10.876 1.594 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -7.149 11.436 0.445 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -9.087 9.559 -0.142 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -7.583 9.724 -1.026 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -8.402 7.492 0.596 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -6.870 7.687 -0.232 1.00 2.23 H new ATOM 1126 N GLY A 76 -5.146 10.274 3.722 1.00 1.33 N ATOM 1127 CA GLY A 76 -4.953 10.609 5.103 1.00 1.40 C ATOM 1128 C GLY A 76 -3.934 9.718 5.780 1.00 1.19 C ATOM 1129 O GLY A 76 -2.873 10.197 6.168 1.00 1.24 O ATOM 0 H GLY A 76 -4.319 9.908 3.251 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -4.630 11.647 5.180 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -5.905 10.531 5.629 1.00 1.40 H new ATOM 1133 N GLN A 77 -4.193 8.400 5.837 1.00 1.05 N ATOM 1134 CA GLN A 77 -3.412 7.537 6.729 1.00 1.07 C ATOM 1135 C GLN A 77 -2.083 7.322 6.083 1.00 0.83 C ATOM 1136 O GLN A 77 -1.049 7.208 6.729 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.053 6.158 6.968 1.00 1.23 C ATOM 1138 CG GLN A 77 -5.565 6.143 6.993 1.00 1.61 C ATOM 1139 CD GLN A 77 -6.110 4.952 7.758 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -6.320 5.017 8.970 1.00 1.86 O ATOM 1141 NE2 GLN A 77 -6.341 3.855 7.054 1.00 1.87 N ATOM 0 H GLN A 77 -4.913 7.924 5.294 1.00 1.05 H new ATOM 0 HA GLN A 77 -3.347 8.031 7.698 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -3.712 5.477 6.188 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -3.687 5.765 7.916 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -5.929 7.064 7.449 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -5.944 6.122 5.971 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -6.153 3.843 6.051 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -6.707 3.021 7.514 1.00 1.87 H new ATOM 1150 N VAL A 78 -2.153 7.349 4.779 1.00 0.69 N ATOM 1151 CA VAL A 78 -1.055 7.079 3.916 1.00 0.59 C ATOM 1152 C VAL A 78 0.176 7.853 4.340 1.00 0.55 C ATOM 1153 O VAL A 78 1.208 7.272 4.599 1.00 0.52 O ATOM 1154 CB VAL A 78 -1.424 7.467 2.482 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -2.169 6.361 1.761 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -2.252 8.720 2.482 1.00 0.97 C ATOM 0 H VAL A 78 -3.014 7.569 4.278 1.00 0.69 H new ATOM 0 HA VAL A 78 -0.831 6.014 3.972 1.00 0.59 H new ATOM 0 HB VAL A 78 -0.491 7.640 1.945 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -2.409 6.684 0.748 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -1.544 5.469 1.719 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -3.091 6.134 2.297 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -2.509 8.987 1.457 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -3.165 8.553 3.053 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -1.684 9.532 2.936 1.00 0.97 H new ATOM 1166 N LYS A 79 0.026 9.158 4.509 1.00 0.66 N ATOM 1167 CA LYS A 79 1.182 10.031 4.628 1.00 0.76 C ATOM 1168 C LYS A 79 2.014 9.567 5.795 1.00 0.71 C ATOM 1169 O LYS A 79 3.212 9.315 5.696 1.00 0.69 O ATOM 1170 CB LYS A 79 0.750 11.482 4.859 1.00 1.01 C ATOM 1171 CG LYS A 79 -0.322 11.974 3.901 1.00 1.56 C ATOM 1172 CD LYS A 79 -0.734 13.400 4.227 1.00 1.70 C ATOM 1173 CE LYS A 79 -1.180 13.531 5.674 1.00 1.81 C ATOM 1174 NZ LYS A 79 -1.539 14.929 6.029 1.00 2.13 N ATOM 0 H LYS A 79 -0.876 9.632 4.566 1.00 0.66 H new ATOM 0 HA LYS A 79 1.758 9.988 3.703 1.00 0.76 H new ATOM 0 HB2 LYS A 79 0.382 11.581 5.880 1.00 1.01 H new ATOM 0 HB3 LYS A 79 1.624 12.128 4.771 1.00 1.01 H new ATOM 0 HG2 LYS A 79 0.050 11.925 2.878 1.00 1.56 H new ATOM 0 HG3 LYS A 79 -1.192 11.319 3.956 1.00 1.56 H new ATOM 0 HD2 LYS A 79 0.102 14.074 4.040 1.00 1.70 H new ATOM 0 HD3 LYS A 79 -1.544 13.706 3.566 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -2.039 12.882 5.847 1.00 1.81 H new ATOM 0 HE3 LYS A 79 -0.382 13.185 6.331 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -1.837 14.969 7.025 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 -0.713 15.546 5.890 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -2.319 15.252 5.421 1.00 2.13 H new ATOM 1188 N LYS A 80 1.312 9.359 6.876 1.00 0.77 N ATOM 1189 CA LYS A 80 1.917 9.039 8.136 1.00 0.85 C ATOM 1190 C LYS A 80 2.317 7.584 8.188 1.00 0.77 C ATOM 1191 O LYS A 80 3.384 7.240 8.691 1.00 0.79 O ATOM 1192 CB LYS A 80 0.940 9.370 9.257 1.00 1.14 C ATOM 1193 CG LYS A 80 -0.532 9.312 8.839 1.00 1.18 C ATOM 1194 CD LYS A 80 -1.057 10.655 8.346 1.00 1.40 C ATOM 1195 CE LYS A 80 -0.833 11.771 9.357 1.00 2.03 C ATOM 1196 NZ LYS A 80 -1.418 11.447 10.686 1.00 2.41 N ATOM 0 H LYS A 80 0.294 9.408 6.905 1.00 0.77 H new ATOM 0 HA LYS A 80 2.823 9.633 8.259 1.00 0.85 H new ATOM 0 HB2 LYS A 80 1.100 8.675 10.081 1.00 1.14 H new ATOM 0 HB3 LYS A 80 1.161 10.369 9.634 1.00 1.14 H new ATOM 0 HG2 LYS A 80 -0.653 8.568 8.051 1.00 1.18 H new ATOM 0 HG3 LYS A 80 -1.133 8.980 9.686 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -0.564 10.913 7.409 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -2.123 10.570 8.133 1.00 1.40 H new ATOM 0 HE2 LYS A 80 0.236 11.951 9.466 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -1.275 12.694 8.982 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -1.363 12.283 11.302 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 -2.413 11.168 10.569 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -0.887 10.664 11.117 1.00 2.41 H new ATOM 1210 N ILE A 81 1.451 6.723 7.690 1.00 0.76 N ATOM 1211 CA ILE A 81 1.737 5.311 7.698 1.00 0.81 C ATOM 1212 C ILE A 81 2.812 4.992 6.662 1.00 0.70 C ATOM 1213 O ILE A 81 3.373 3.910 6.648 1.00 0.84 O ATOM 1214 CB ILE A 81 0.475 4.451 7.485 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -0.645 4.892 8.434 1.00 1.08 C ATOM 1216 CG2 ILE A 81 0.798 2.973 7.731 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -0.281 4.817 9.900 1.00 1.23 C ATOM 0 H ILE A 81 0.553 6.978 7.279 1.00 0.76 H new ATOM 0 HA ILE A 81 2.114 5.054 8.688 1.00 0.81 H new ATOM 0 HB ILE A 81 0.140 4.584 6.456 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -0.927 5.917 8.193 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -1.522 4.270 8.257 1.00 1.08 H new ATOM 0 HG21 ILE A 81 -0.100 2.374 7.578 1.00 1.07 H new ATOM 0 HG22 ILE A 81 1.573 2.649 7.036 1.00 1.07 H new ATOM 0 HG23 ILE A 81 1.151 2.843 8.754 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -1.128 5.146 10.502 1.00 1.23 H new ATOM 0 HD12 ILE A 81 -0.028 3.789 10.160 1.00 1.23 H new ATOM 0 HD13 ILE A 81 0.576 5.462 10.096 1.00 1.23 H new ATOM 1229 N LEU A 82 3.060 5.925 5.754 1.00 0.54 N ATOM 1230 CA LEU A 82 4.201 5.821 4.861 1.00 0.54 C ATOM 1231 C LEU A 82 5.493 5.801 5.656 1.00 0.59 C ATOM 1232 O LEU A 82 6.434 5.101 5.302 1.00 0.65 O ATOM 1233 CB LEU A 82 4.231 6.974 3.867 1.00 0.51 C ATOM 1234 CG LEU A 82 5.435 6.965 2.932 1.00 0.63 C ATOM 1235 CD1 LEU A 82 5.349 5.804 1.952 1.00 0.79 C ATOM 1236 CD2 LEU A 82 5.552 8.292 2.195 1.00 0.76 C ATOM 0 H LEU A 82 2.488 6.759 5.618 1.00 0.54 H new ATOM 0 HA LEU A 82 4.103 4.888 4.305 1.00 0.54 H new ATOM 0 HB2 LEU A 82 3.321 6.946 3.268 1.00 0.51 H new ATOM 0 HB3 LEU A 82 4.221 7.914 4.418 1.00 0.51 H new ATOM 0 HG LEU A 82 6.334 6.831 3.533 1.00 0.63 H new ATOM 0 HD11 LEU A 82 6.218 5.817 1.295 1.00 0.79 H new ATOM 0 HD12 LEU A 82 5.325 4.864 2.503 1.00 0.79 H new ATOM 0 HD13 LEU A 82 4.442 5.898 1.355 1.00 0.79 H new ATOM 0 HD21 LEU A 82 6.417 8.265 1.533 1.00 0.76 H new ATOM 0 HD22 LEU A 82 4.650 8.462 1.607 1.00 0.76 H new ATOM 0 HD23 LEU A 82 5.672 9.100 2.917 1.00 0.76 H new ATOM 1248 N ALA A 83 5.550 6.601 6.720 1.00 0.62 N ATOM 1249 CA ALA A 83 6.675 6.524 7.640 1.00 0.73 C ATOM 1250 C ALA A 83 6.766 5.108 8.188 1.00 0.74 C ATOM 1251 O ALA A 83 7.845 4.599 8.494 1.00 0.88 O ATOM 1252 CB ALA A 83 6.523 7.536 8.765 1.00 0.84 C ATOM 0 H ALA A 83 4.843 7.296 6.960 1.00 0.62 H new ATOM 0 HA ALA A 83 7.596 6.765 7.110 1.00 0.73 H new ATOM 0 HB1 ALA A 83 7.375 7.460 9.440 1.00 0.84 H new ATOM 0 HB2 ALA A 83 6.480 8.542 8.347 1.00 0.84 H new ATOM 0 HB3 ALA A 83 5.605 7.333 9.316 1.00 0.84 H new ATOM 1258 N GLU A 84 5.601 4.485 8.314 1.00 0.64 N ATOM 1259 CA GLU A 84 5.502 3.093 8.705 1.00 0.72 C ATOM 1260 C GLU A 84 5.925 2.168 7.573 1.00 0.72 C ATOM 1261 O GLU A 84 6.453 1.084 7.824 1.00 0.89 O ATOM 1262 CB GLU A 84 4.088 2.763 9.160 1.00 0.82 C ATOM 1263 CG GLU A 84 3.955 2.667 10.667 1.00 1.27 C ATOM 1264 CD GLU A 84 2.591 2.192 11.108 1.00 1.49 C ATOM 1265 OE1 GLU A 84 2.330 0.973 11.047 1.00 2.09 O ATOM 1266 OE2 GLU A 84 1.766 3.040 11.504 1.00 1.93 O ATOM 0 H GLU A 84 4.701 4.934 8.147 1.00 0.64 H new ATOM 0 HA GLU A 84 6.184 2.934 9.541 1.00 0.72 H new ATOM 0 HB2 GLU A 84 3.406 3.528 8.789 1.00 0.82 H new ATOM 0 HB3 GLU A 84 3.780 1.818 8.713 1.00 0.82 H new ATOM 0 HG2 GLU A 84 4.713 1.985 11.051 1.00 1.27 H new ATOM 0 HG3 GLU A 84 4.154 3.644 11.107 1.00 1.27 H new ATOM 1273 N TYR A 85 5.689 2.589 6.333 1.00 0.66 N ATOM 1274 CA TYR A 85 6.024 1.803 5.192 1.00 0.80 C ATOM 1275 C TYR A 85 7.511 1.897 4.877 1.00 1.09 C ATOM 1276 O TYR A 85 7.906 2.711 4.022 1.00 1.77 O ATOM 1277 CB TYR A 85 5.179 2.265 4.027 1.00 0.75 C ATOM 1278 CG TYR A 85 3.942 1.494 3.928 1.00 0.68 C ATOM 1279 CD1 TYR A 85 3.608 0.639 4.898 1.00 0.76 C ATOM 1280 CD2 TYR A 85 3.166 1.564 2.838 1.00 0.71 C ATOM 1281 CE1 TYR A 85 2.527 -0.150 4.807 1.00 0.84 C ATOM 1282 CE2 TYR A 85 2.049 0.780 2.738 1.00 0.76 C ATOM 1283 CZ TYR A 85 1.732 -0.084 3.725 1.00 0.80 C ATOM 1284 OH TYR A 85 0.621 -0.889 3.620 1.00 0.96 O ATOM 1285 OXT TYR A 85 8.286 1.158 5.520 1.00 1.53 O ATOM 0 H TYR A 85 5.260 3.487 6.111 1.00 0.66 H new ATOM 0 HA TYR A 85 5.815 0.752 5.395 1.00 0.80 H new ATOM 0 HB2 TYR A 85 4.942 3.323 4.144 1.00 0.75 H new ATOM 0 HB3 TYR A 85 5.747 2.166 3.102 1.00 0.75 H new ATOM 0 HD1 TYR A 85 4.226 0.581 5.782 1.00 0.76 H new ATOM 0 HD2 TYR A 85 3.423 2.241 2.036 1.00 0.71 H new ATOM 0 HE1 TYR A 85 2.295 -0.840 5.605 1.00 0.84 H new ATOM 0 HE2 TYR A 85 1.418 0.853 1.865 1.00 0.76 H new ATOM 0 HH TYR A 85 0.891 -1.829 3.679 1.00 0.96 H new