USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 486 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 30 SER OG : rot 180:sc= 0.0363 USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.164 K(o=-0.16,f=-2.4) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 131:sc= 0.994 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -11.4! C(o=-11!,f=-21!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= 0.0938 K(o=0.094,f=-4.9!) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -1.16 X(o=-1.2,f=-1.1) USER MOD Single : A 64 LYS NZ :NH3+ -176:sc= -0.181 (180deg=-0.217) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 8 -8.972 7.913 -2.906 1.00 4.51 N ATOM 70 CA GLN A 8 -9.658 6.669 -3.375 1.00 5.30 C ATOM 71 C GLN A 8 -9.621 5.599 -2.270 1.00 5.47 C ATOM 72 O GLN A 8 -10.438 4.695 -2.252 1.00 6.21 O ATOM 73 CB GLN A 8 -8.948 6.136 -4.627 1.00 5.63 C ATOM 74 CG GLN A 8 -9.772 4.999 -5.244 1.00 6.22 C ATOM 75 CD GLN A 8 -9.172 4.593 -6.596 1.00 7.21 C ATOM 76 OE1 GLN A 8 -7.968 4.501 -6.740 1.00 7.78 O ATOM 77 NE2 GLN A 8 -9.968 4.337 -7.599 1.00 7.68 N ATOM 0 HA GLN A 8 -10.696 6.901 -3.612 1.00 5.30 H new ATOM 0 HB2 GLN A 8 -8.818 6.939 -5.353 1.00 5.63 H new ATOM 0 HB3 GLN A 8 -7.952 5.777 -4.367 1.00 5.63 H new ATOM 0 HG2 GLN A 8 -9.786 4.142 -4.571 1.00 6.22 H new ATOM 0 HG3 GLN A 8 -10.806 5.318 -5.376 1.00 6.22 H new ATOM 0 HE21 GLN A 8 -10.978 4.413 -7.481 1.00 7.68 H new ATOM 0 HE22 GLN A 8 -9.580 4.061 -8.501 1.00 7.68 H new ATOM 86 N CYS A 9 -8.683 5.690 -1.352 1.00 5.04 N ATOM 87 CA CYS A 9 -8.596 4.680 -0.262 1.00 5.45 C ATOM 88 C CYS A 9 -8.555 5.385 1.095 1.00 5.99 C ATOM 89 O CYS A 9 -7.578 6.020 1.449 1.00 6.13 O ATOM 90 CB CYS A 9 -7.329 3.850 -0.453 1.00 5.08 C ATOM 91 SG CYS A 9 -7.727 2.362 -1.401 1.00 5.12 S ATOM 0 H CYS A 9 -7.976 6.424 -1.317 1.00 5.04 H new ATOM 0 HA CYS A 9 -9.469 4.028 -0.294 1.00 5.45 H new ATOM 0 HB2 CYS A 9 -6.572 4.436 -0.974 1.00 5.08 H new ATOM 0 HB3 CYS A 9 -6.910 3.577 0.515 1.00 5.08 H new ATOM 96 N ILE A 10 -9.613 5.262 1.860 1.00 6.61 N ATOM 97 CA ILE A 10 -9.656 5.904 3.209 1.00 7.44 C ATOM 98 C ILE A 10 -8.796 5.081 4.184 1.00 7.48 C ATOM 99 O ILE A 10 -8.225 5.612 5.118 1.00 8.16 O ATOM 100 CB ILE A 10 -11.109 5.957 3.713 1.00 8.38 C ATOM 101 CG1 ILE A 10 -11.986 6.694 2.691 1.00 8.63 C ATOM 102 CG2 ILE A 10 -11.171 6.696 5.053 1.00 9.31 C ATOM 103 CD1 ILE A 10 -12.923 5.700 2.001 1.00 9.47 C ATOM 0 H ILE A 10 -10.452 4.741 1.605 1.00 6.61 H new ATOM 0 HA ILE A 10 -9.266 6.920 3.145 1.00 7.44 H new ATOM 0 HB ILE A 10 -11.474 4.938 3.843 1.00 8.38 H new ATOM 0 HG12 ILE A 10 -12.567 7.470 3.189 1.00 8.63 H new ATOM 0 HG13 ILE A 10 -11.359 7.191 1.951 1.00 8.63 H new ATOM 0 HG21 ILE A 10 -12.203 6.729 5.403 1.00 9.31 H new ATOM 0 HG22 ILE A 10 -10.556 6.173 5.786 1.00 9.31 H new ATOM 0 HG23 ILE A 10 -10.798 7.712 4.926 1.00 9.31 H new ATOM 0 HD11 ILE A 10 -13.543 6.228 1.277 1.00 9.47 H new ATOM 0 HD12 ILE A 10 -12.333 4.940 1.488 1.00 9.47 H new ATOM 0 HD13 ILE A 10 -13.560 5.224 2.746 1.00 9.47 H new ATOM 115 N LYS A 11 -8.697 3.790 3.960 1.00 6.93 N ATOM 116 CA LYS A 11 -7.872 2.921 4.857 1.00 7.15 C ATOM 117 C LYS A 11 -6.744 2.269 4.042 1.00 6.42 C ATOM 118 O LYS A 11 -6.731 2.334 2.825 1.00 6.35 O ATOM 119 CB LYS A 11 -8.762 1.834 5.481 1.00 8.05 C ATOM 120 CG LYS A 11 -9.347 0.931 4.384 1.00 8.65 C ATOM 121 CD LYS A 11 -8.731 -0.467 4.485 1.00 9.04 C ATOM 122 CE LYS A 11 -9.488 -1.288 5.532 1.00 9.50 C ATOM 123 NZ LYS A 11 -8.780 -2.581 5.761 1.00 9.69 N ATOM 0 H LYS A 11 -9.155 3.301 3.191 1.00 6.93 H new ATOM 0 HA LYS A 11 -7.437 3.526 5.652 1.00 7.15 H new ATOM 0 HB2 LYS A 11 -8.180 1.236 6.182 1.00 8.05 H new ATOM 0 HB3 LYS A 11 -9.569 2.297 6.050 1.00 8.05 H new ATOM 0 HG2 LYS A 11 -10.430 0.870 4.489 1.00 8.65 H new ATOM 0 HG3 LYS A 11 -9.145 1.358 3.402 1.00 8.65 H new ATOM 0 HD2 LYS A 11 -8.775 -0.965 3.517 1.00 9.04 H new ATOM 0 HD3 LYS A 11 -7.678 -0.393 4.758 1.00 9.04 H new ATOM 0 HE2 LYS A 11 -9.558 -0.730 6.466 1.00 9.50 H new ATOM 0 HE3 LYS A 11 -10.508 -1.475 5.195 1.00 9.50 H new ATOM 0 HZ1 LYS A 11 -9.295 -3.138 6.472 1.00 9.69 H new ATOM 0 HZ2 LYS A 11 -8.735 -3.115 4.870 1.00 9.69 H new ATOM 0 HZ3 LYS A 11 -7.815 -2.393 6.101 1.00 9.69 H new ATOM 137 N THR A 12 -5.795 1.645 4.702 1.00 6.02 N ATOM 138 CA THR A 12 -4.669 0.996 3.958 1.00 5.35 C ATOM 139 C THR A 12 -4.348 -0.383 4.543 1.00 5.31 C ATOM 140 O THR A 12 -5.117 -0.952 5.296 1.00 5.80 O ATOM 141 CB THR A 12 -3.415 1.880 4.005 1.00 5.23 C ATOM 142 OG1 THR A 12 -3.513 2.820 5.069 1.00 5.90 O ATOM 143 CG2 THR A 12 -3.278 2.613 2.676 1.00 5.32 C ATOM 0 H THR A 12 -5.752 1.558 5.717 1.00 6.02 H new ATOM 0 HA THR A 12 -4.982 0.872 2.921 1.00 5.35 H new ATOM 0 HB THR A 12 -2.538 1.256 4.176 1.00 5.23 H new ATOM 0 HG1 THR A 12 -2.686 2.807 5.594 1.00 5.90 H new ATOM 0 HG21 THR A 12 -2.390 3.244 2.699 1.00 5.32 H new ATOM 0 HG22 THR A 12 -3.187 1.887 1.868 1.00 5.32 H new ATOM 0 HG23 THR A 12 -4.159 3.233 2.510 1.00 5.32 H new ATOM 151 N TYR A 13 -3.222 -0.932 4.156 1.00 4.96 N ATOM 152 CA TYR A 13 -2.826 -2.283 4.621 1.00 5.03 C ATOM 153 C TYR A 13 -1.572 -2.198 5.495 1.00 5.08 C ATOM 154 O TYR A 13 -0.550 -1.676 5.087 1.00 4.67 O ATOM 155 CB TYR A 13 -2.526 -3.141 3.387 1.00 4.85 C ATOM 156 CG TYR A 13 -2.648 -4.609 3.703 1.00 5.22 C ATOM 157 CD1 TYR A 13 -3.457 -5.046 4.755 1.00 5.34 C ATOM 158 CD2 TYR A 13 -1.940 -5.532 2.928 1.00 5.75 C ATOM 159 CE1 TYR A 13 -3.557 -6.414 5.038 1.00 5.79 C ATOM 160 CE2 TYR A 13 -2.038 -6.901 3.208 1.00 6.30 C ATOM 161 CZ TYR A 13 -2.848 -7.342 4.265 1.00 6.23 C ATOM 162 OH TYR A 13 -2.947 -8.692 4.543 1.00 6.84 O ATOM 0 H TYR A 13 -2.554 -0.487 3.526 1.00 4.96 H new ATOM 0 HA TYR A 13 -3.631 -2.721 5.211 1.00 5.03 H new ATOM 0 HB2 TYR A 13 -3.215 -2.881 2.583 1.00 4.85 H new ATOM 0 HB3 TYR A 13 -1.520 -2.926 3.027 1.00 4.85 H new ATOM 0 HD1 TYR A 13 -4.005 -4.330 5.349 1.00 5.34 H new ATOM 0 HD2 TYR A 13 -1.318 -5.190 2.114 1.00 5.75 H new ATOM 0 HE1 TYR A 13 -4.181 -6.753 5.852 1.00 5.79 H new ATOM 0 HE2 TYR A 13 -1.491 -7.616 2.611 1.00 6.30 H new ATOM 0 HH TYR A 13 -2.393 -9.197 3.912 1.00 6.84 H new ATOM 172 N SER A 14 -1.643 -2.732 6.688 1.00 5.82 N ATOM 173 CA SER A 14 -0.459 -2.719 7.599 1.00 6.06 C ATOM 174 C SER A 14 0.250 -4.071 7.512 1.00 6.51 C ATOM 175 O SER A 14 1.464 -4.147 7.579 1.00 6.88 O ATOM 176 CB SER A 14 -0.915 -2.467 9.037 1.00 6.42 C ATOM 177 OG SER A 14 -1.322 -1.111 9.171 1.00 6.80 O ATOM 0 H SER A 14 -2.476 -3.179 7.072 1.00 5.82 H new ATOM 0 HA SER A 14 0.225 -1.925 7.301 1.00 6.06 H new ATOM 0 HB2 SER A 14 -1.740 -3.133 9.291 1.00 6.42 H new ATOM 0 HB3 SER A 14 -0.104 -2.685 9.731 1.00 6.42 H new ATOM 0 HG SER A 14 -1.616 -0.947 10.091 1.00 6.80 H new ATOM 183 N LYS A 15 -0.495 -5.140 7.344 1.00 6.59 N ATOM 184 CA LYS A 15 0.140 -6.485 7.231 1.00 7.06 C ATOM 185 C LYS A 15 0.773 -6.598 5.839 1.00 6.32 C ATOM 186 O LYS A 15 0.192 -6.165 4.864 1.00 6.13 O ATOM 187 CB LYS A 15 -0.889 -7.608 7.402 1.00 7.75 C ATOM 188 CG LYS A 15 -2.123 -7.119 8.173 1.00 8.64 C ATOM 189 CD LYS A 15 -2.920 -8.320 8.682 1.00 9.43 C ATOM 190 CE LYS A 15 -4.305 -7.856 9.146 1.00 10.20 C ATOM 191 NZ LYS A 15 -4.921 -8.904 10.009 1.00 10.59 N ATOM 0 H LYS A 15 -1.513 -5.135 7.281 1.00 6.59 H new ATOM 0 HA LYS A 15 0.887 -6.589 8.018 1.00 7.06 H new ATOM 0 HB2 LYS A 15 -1.192 -7.979 6.423 1.00 7.75 H new ATOM 0 HB3 LYS A 15 -0.434 -8.444 7.932 1.00 7.75 H new ATOM 0 HG2 LYS A 15 -1.816 -6.492 9.010 1.00 8.64 H new ATOM 0 HG3 LYS A 15 -2.748 -6.503 7.526 1.00 8.64 H new ATOM 0 HD2 LYS A 15 -3.020 -9.064 7.892 1.00 9.43 H new ATOM 0 HD3 LYS A 15 -2.390 -8.799 9.506 1.00 9.43 H new ATOM 0 HE2 LYS A 15 -4.220 -6.920 9.698 1.00 10.20 H new ATOM 0 HE3 LYS A 15 -4.942 -7.661 8.283 1.00 10.20 H new ATOM 0 HZ1 LYS A 15 -5.861 -8.587 10.323 1.00 10.59 H new ATOM 0 HZ2 LYS A 15 -5.016 -9.787 9.468 1.00 10.59 H new ATOM 0 HZ3 LYS A 15 -4.317 -9.070 10.839 1.00 10.59 H new ATOM 205 N PRO A 16 1.952 -7.156 5.795 1.00 6.02 N ATOM 206 CA PRO A 16 2.712 -7.317 4.544 1.00 5.35 C ATOM 207 C PRO A 16 2.272 -8.573 3.781 1.00 5.50 C ATOM 208 O PRO A 16 1.701 -9.490 4.344 1.00 6.37 O ATOM 209 CB PRO A 16 4.153 -7.452 5.034 1.00 5.39 C ATOM 210 CG PRO A 16 4.080 -7.938 6.505 1.00 6.26 C ATOM 211 CD PRO A 16 2.643 -7.672 6.987 1.00 6.51 C ATOM 0 HA PRO A 16 2.567 -6.491 3.848 1.00 5.35 H new ATOM 0 HB2 PRO A 16 4.706 -8.162 4.419 1.00 5.39 H new ATOM 0 HB3 PRO A 16 4.675 -6.498 4.967 1.00 5.39 H new ATOM 0 HG2 PRO A 16 4.322 -8.999 6.575 1.00 6.26 H new ATOM 0 HG3 PRO A 16 4.801 -7.405 7.125 1.00 6.26 H new ATOM 0 HD2 PRO A 16 2.172 -8.583 7.357 1.00 6.51 H new ATOM 0 HD3 PRO A 16 2.624 -6.949 7.803 1.00 6.51 H new ATOM 219 N PHE A 17 2.550 -8.616 2.500 1.00 4.76 N ATOM 220 CA PHE A 17 2.168 -9.809 1.678 1.00 4.96 C ATOM 221 C PHE A 17 3.005 -9.839 0.385 1.00 4.78 C ATOM 222 O PHE A 17 3.546 -8.834 -0.039 1.00 4.77 O ATOM 223 CB PHE A 17 0.658 -9.774 1.358 1.00 4.69 C ATOM 224 CG PHE A 17 0.347 -8.756 0.280 1.00 3.72 C ATOM 225 CD1 PHE A 17 0.378 -7.385 0.567 1.00 3.29 C ATOM 226 CD2 PHE A 17 0.017 -9.192 -1.009 1.00 3.74 C ATOM 227 CE1 PHE A 17 0.082 -6.453 -0.435 1.00 2.59 C ATOM 228 CE2 PHE A 17 -0.279 -8.261 -2.010 1.00 3.14 C ATOM 229 CZ PHE A 17 -0.247 -6.892 -1.724 1.00 2.38 C ATOM 0 H PHE A 17 3.026 -7.874 1.987 1.00 4.76 H new ATOM 0 HA PHE A 17 2.372 -10.718 2.244 1.00 4.96 H new ATOM 0 HB2 PHE A 17 0.330 -10.762 1.034 1.00 4.69 H new ATOM 0 HB3 PHE A 17 0.098 -9.533 2.262 1.00 4.69 H new ATOM 0 HD1 PHE A 17 0.630 -7.047 1.561 1.00 3.29 H new ATOM 0 HD2 PHE A 17 -0.009 -10.249 -1.231 1.00 3.74 H new ATOM 0 HE1 PHE A 17 0.107 -5.396 -0.214 1.00 2.59 H new ATOM 0 HE2 PHE A 17 -0.532 -8.599 -3.004 1.00 3.14 H new ATOM 0 HZ PHE A 17 -0.476 -6.173 -2.497 1.00 2.38 H new ATOM 239 N HIS A 18 3.124 -10.997 -0.229 1.00 4.92 N ATOM 240 CA HIS A 18 3.936 -11.126 -1.479 1.00 5.06 C ATOM 241 C HIS A 18 3.262 -10.348 -2.642 1.00 4.32 C ATOM 242 O HIS A 18 2.053 -10.356 -2.773 1.00 4.10 O ATOM 243 CB HIS A 18 4.101 -12.616 -1.776 1.00 5.95 C ATOM 244 CG HIS A 18 4.631 -12.801 -3.149 1.00 6.25 C ATOM 245 ND1 HIS A 18 5.985 -12.869 -3.441 1.00 6.36 N ATOM 246 CD2 HIS A 18 3.985 -12.922 -4.325 1.00 6.72 C ATOM 247 CE1 HIS A 18 6.090 -13.025 -4.772 1.00 6.81 C ATOM 248 NE2 HIS A 18 4.898 -13.070 -5.349 1.00 7.07 N ATOM 0 H HIS A 18 2.688 -11.863 0.088 1.00 4.92 H new ATOM 0 HA HIS A 18 4.925 -10.684 -1.356 1.00 5.06 H new ATOM 0 HB2 HIS A 18 4.779 -13.067 -1.051 1.00 5.95 H new ATOM 0 HB3 HIS A 18 3.142 -13.124 -1.675 1.00 5.95 H new ATOM 0 HD1 HIS A 18 6.754 -12.812 -2.773 1.00 6.36 H new ATOM 0 HD2 HIS A 18 2.912 -12.906 -4.448 1.00 6.72 H new ATOM 0 HE1 HIS A 18 7.027 -13.104 -5.304 1.00 6.81 H new ATOM 256 N PRO A 19 4.086 -9.641 -3.406 1.00 4.16 N ATOM 257 CA PRO A 19 3.634 -8.760 -4.519 1.00 3.77 C ATOM 258 C PRO A 19 3.218 -9.487 -5.809 1.00 4.27 C ATOM 259 O PRO A 19 2.261 -9.083 -6.441 1.00 4.32 O ATOM 260 CB PRO A 19 4.857 -7.885 -4.798 1.00 3.96 C ATOM 261 CG PRO A 19 6.082 -8.666 -4.275 1.00 4.62 C ATOM 262 CD PRO A 19 5.555 -9.661 -3.229 1.00 4.65 C ATOM 0 HA PRO A 19 2.731 -8.227 -4.222 1.00 3.77 H new ATOM 0 HB2 PRO A 19 4.953 -7.681 -5.864 1.00 3.96 H new ATOM 0 HB3 PRO A 19 4.768 -6.922 -4.296 1.00 3.96 H new ATOM 0 HG2 PRO A 19 6.584 -9.189 -5.089 1.00 4.62 H new ATOM 0 HG3 PRO A 19 6.813 -7.989 -3.832 1.00 4.62 H new ATOM 0 HD2 PRO A 19 5.961 -10.660 -3.391 1.00 4.65 H new ATOM 0 HD3 PRO A 19 5.837 -9.362 -2.219 1.00 4.65 H new ATOM 270 N LYS A 20 3.934 -10.503 -6.239 1.00 4.91 N ATOM 271 CA LYS A 20 3.557 -11.190 -7.530 1.00 5.52 C ATOM 272 C LYS A 20 2.064 -11.575 -7.536 1.00 5.00 C ATOM 273 O LYS A 20 1.458 -11.659 -8.589 1.00 5.39 O ATOM 274 CB LYS A 20 4.420 -12.423 -7.773 1.00 6.44 C ATOM 275 CG LYS A 20 4.481 -12.728 -9.274 1.00 7.16 C ATOM 276 CD LYS A 20 5.322 -13.987 -9.509 1.00 7.91 C ATOM 277 CE LYS A 20 5.916 -13.954 -10.921 1.00 8.41 C ATOM 278 NZ LYS A 20 7.241 -13.269 -10.893 1.00 8.95 N ATOM 0 H LYS A 20 4.752 -10.885 -5.764 1.00 4.91 H new ATOM 0 HA LYS A 20 3.736 -10.483 -8.340 1.00 5.52 H new ATOM 0 HB2 LYS A 20 5.425 -12.257 -7.386 1.00 6.44 H new ATOM 0 HB3 LYS A 20 4.009 -13.277 -7.236 1.00 6.44 H new ATOM 0 HG2 LYS A 20 3.475 -12.872 -9.667 1.00 7.16 H new ATOM 0 HG3 LYS A 20 4.915 -11.884 -9.810 1.00 7.16 H new ATOM 0 HD2 LYS A 20 6.120 -14.046 -8.769 1.00 7.91 H new ATOM 0 HD3 LYS A 20 4.705 -14.877 -9.384 1.00 7.91 H new ATOM 0 HE2 LYS A 20 6.028 -14.969 -11.302 1.00 8.41 H new ATOM 0 HE3 LYS A 20 5.240 -13.432 -11.598 1.00 8.41 H new ATOM 0 HZ1 LYS A 20 7.641 -13.248 -11.853 1.00 8.95 H new ATOM 0 HZ2 LYS A 20 7.121 -12.296 -10.547 1.00 8.95 H new ATOM 0 HZ3 LYS A 20 7.885 -13.785 -10.260 1.00 8.95 H new ATOM 292 N PHE A 21 1.456 -11.773 -6.381 1.00 4.37 N ATOM 293 CA PHE A 21 -0.002 -12.107 -6.342 1.00 4.15 C ATOM 294 C PHE A 21 -0.791 -10.949 -6.966 1.00 3.56 C ATOM 295 O PHE A 21 -1.755 -11.151 -7.680 1.00 3.88 O ATOM 296 CB PHE A 21 -0.471 -12.274 -4.897 1.00 4.02 C ATOM 297 CG PHE A 21 0.331 -13.326 -4.158 1.00 4.64 C ATOM 298 CD1 PHE A 21 0.910 -14.403 -4.844 1.00 5.12 C ATOM 299 CD2 PHE A 21 0.484 -13.220 -2.769 1.00 5.11 C ATOM 300 CE1 PHE A 21 1.641 -15.367 -4.139 1.00 5.85 C ATOM 301 CE2 PHE A 21 1.215 -14.184 -2.067 1.00 5.85 C ATOM 302 CZ PHE A 21 1.794 -15.258 -2.752 1.00 6.13 C ATOM 0 H PHE A 21 1.910 -11.717 -5.470 1.00 4.37 H new ATOM 0 HA PHE A 21 -0.166 -13.035 -6.890 1.00 4.15 H new ATOM 0 HB2 PHE A 21 -0.386 -11.321 -4.376 1.00 4.02 H new ATOM 0 HB3 PHE A 21 -1.526 -12.549 -4.888 1.00 4.02 H new ATOM 0 HD1 PHE A 21 0.792 -14.489 -5.914 1.00 5.12 H new ATOM 0 HD2 PHE A 21 0.036 -12.392 -2.239 1.00 5.11 H new ATOM 0 HE1 PHE A 21 2.088 -16.197 -4.667 1.00 5.85 H new ATOM 0 HE2 PHE A 21 1.332 -14.099 -0.997 1.00 5.85 H new ATOM 0 HZ PHE A 21 2.359 -16.003 -2.211 1.00 6.13 H new ATOM 312 N ILE A 22 -0.373 -9.736 -6.684 1.00 2.94 N ATOM 313 CA ILE A 22 -1.057 -8.524 -7.227 1.00 2.62 C ATOM 314 C ILE A 22 -1.001 -8.526 -8.756 1.00 3.41 C ATOM 315 O ILE A 22 0.059 -8.530 -9.353 1.00 4.13 O ATOM 316 CB ILE A 22 -0.356 -7.267 -6.684 1.00 2.18 C ATOM 317 CG1 ILE A 22 -0.529 -7.192 -5.159 1.00 2.00 C ATOM 318 CG2 ILE A 22 -0.953 -6.014 -7.324 1.00 2.53 C ATOM 319 CD1 ILE A 22 -2.011 -7.335 -4.787 1.00 2.47 C ATOM 0 H ILE A 22 0.430 -9.535 -6.088 1.00 2.94 H new ATOM 0 HA ILE A 22 -2.102 -8.529 -6.916 1.00 2.62 H new ATOM 0 HB ILE A 22 0.705 -7.324 -6.928 1.00 2.18 H new ATOM 0 HG12 ILE A 22 0.051 -7.981 -4.680 1.00 2.00 H new ATOM 0 HG13 ILE A 22 -0.143 -6.242 -4.788 1.00 2.00 H new ATOM 0 HG21 ILE A 22 -0.449 -5.130 -6.932 1.00 2.53 H new ATOM 0 HG22 ILE A 22 -0.820 -6.059 -8.405 1.00 2.53 H new ATOM 0 HG23 ILE A 22 -2.017 -5.958 -7.092 1.00 2.53 H new ATOM 0 HD11 ILE A 22 -2.121 -7.280 -3.704 1.00 2.47 H new ATOM 0 HD12 ILE A 22 -2.582 -6.531 -5.251 1.00 2.47 H new ATOM 0 HD13 ILE A 22 -2.384 -8.296 -5.142 1.00 2.47 H new ATOM 331 N LYS A 23 -2.149 -8.505 -9.385 1.00 3.62 N ATOM 332 CA LYS A 23 -2.201 -8.480 -10.874 1.00 4.61 C ATOM 333 C LYS A 23 -2.069 -7.028 -11.356 1.00 5.00 C ATOM 334 O LYS A 23 -1.606 -6.772 -12.453 1.00 5.88 O ATOM 335 CB LYS A 23 -3.541 -9.058 -11.344 1.00 5.10 C ATOM 336 CG LYS A 23 -3.454 -9.438 -12.826 1.00 5.85 C ATOM 337 CD LYS A 23 -4.796 -9.156 -13.509 1.00 6.35 C ATOM 338 CE LYS A 23 -5.638 -10.436 -13.541 1.00 6.93 C ATOM 339 NZ LYS A 23 -7.009 -10.123 -14.040 1.00 7.72 N ATOM 0 H LYS A 23 -3.059 -8.504 -8.924 1.00 3.62 H new ATOM 0 HA LYS A 23 -1.386 -9.077 -11.284 1.00 4.61 H new ATOM 0 HB2 LYS A 23 -3.797 -9.935 -10.749 1.00 5.10 H new ATOM 0 HB3 LYS A 23 -4.335 -8.327 -11.193 1.00 5.10 H new ATOM 0 HG2 LYS A 23 -2.661 -8.869 -13.312 1.00 5.85 H new ATOM 0 HG3 LYS A 23 -3.198 -10.493 -12.927 1.00 5.85 H new ATOM 0 HD2 LYS A 23 -5.330 -8.371 -12.973 1.00 6.35 H new ATOM 0 HD3 LYS A 23 -4.630 -8.793 -14.523 1.00 6.35 H new ATOM 0 HE2 LYS A 23 -5.166 -11.177 -14.186 1.00 6.93 H new ATOM 0 HE3 LYS A 23 -5.694 -10.871 -12.543 1.00 6.93 H new ATOM 0 HZ1 LYS A 23 -7.578 -10.993 -14.061 1.00 7.72 H new ATOM 0 HZ2 LYS A 23 -7.459 -9.430 -13.408 1.00 7.72 H new ATOM 0 HZ3 LYS A 23 -6.947 -9.727 -15.000 1.00 7.72 H new ATOM 353 N GLU A 24 -2.473 -6.073 -10.541 1.00 4.51 N ATOM 354 CA GLU A 24 -2.374 -4.636 -10.945 1.00 5.13 C ATOM 355 C GLU A 24 -1.977 -3.788 -9.727 1.00 4.55 C ATOM 356 O GLU A 24 -2.770 -3.580 -8.826 1.00 4.65 O ATOM 357 CB GLU A 24 -3.731 -4.160 -11.480 1.00 5.78 C ATOM 358 CG GLU A 24 -3.981 -4.771 -12.863 1.00 6.35 C ATOM 359 CD GLU A 24 -5.336 -4.299 -13.395 1.00 7.36 C ATOM 360 OE1 GLU A 24 -6.323 -4.961 -13.114 1.00 7.92 O ATOM 361 OE2 GLU A 24 -5.365 -3.286 -14.073 1.00 7.77 O ATOM 0 H GLU A 24 -2.867 -6.233 -9.614 1.00 4.51 H new ATOM 0 HA GLU A 24 -1.619 -4.529 -11.724 1.00 5.13 H new ATOM 0 HB2 GLU A 24 -4.526 -4.451 -10.794 1.00 5.78 H new ATOM 0 HB3 GLU A 24 -3.747 -3.072 -11.544 1.00 5.78 H new ATOM 0 HG2 GLU A 24 -3.187 -4.478 -13.550 1.00 6.35 H new ATOM 0 HG3 GLU A 24 -3.963 -5.859 -12.800 1.00 6.35 H new ATOM 390 N ARG A 26 -1.117 -0.173 -8.554 1.00 4.14 N ATOM 391 CA ARG A 26 -1.010 1.257 -8.939 1.00 4.79 C ATOM 392 C ARG A 26 -1.031 2.143 -7.687 1.00 4.70 C ATOM 393 O ARG A 26 -1.922 2.046 -6.865 1.00 4.97 O ATOM 394 CB ARG A 26 -2.169 1.631 -9.853 1.00 5.59 C ATOM 395 CG ARG A 26 -1.630 2.205 -11.165 1.00 5.99 C ATOM 396 CD ARG A 26 -2.789 2.783 -11.984 1.00 6.35 C ATOM 397 NE ARG A 26 -2.350 4.040 -12.656 1.00 7.16 N ATOM 398 CZ ARG A 26 -2.342 5.169 -11.997 1.00 7.92 C ATOM 399 NH1 ARG A 26 -3.472 5.769 -11.716 1.00 8.52 N ATOM 400 NH2 ARG A 26 -1.207 5.698 -11.617 1.00 8.32 N ATOM 0 HA ARG A 26 -0.069 1.412 -9.467 1.00 4.79 H new ATOM 0 HB2 ARG A 26 -2.783 0.753 -10.055 1.00 5.59 H new ATOM 0 HB3 ARG A 26 -2.810 2.363 -9.362 1.00 5.59 H new ATOM 0 HG2 ARG A 26 -0.893 2.982 -10.959 1.00 5.99 H new ATOM 0 HG3 ARG A 26 -1.122 1.426 -11.734 1.00 5.99 H new ATOM 0 HD2 ARG A 26 -3.119 2.058 -12.728 1.00 6.35 H new ATOM 0 HD3 ARG A 26 -3.641 2.984 -11.335 1.00 6.35 H new ATOM 0 HE ARG A 26 -2.055 4.019 -13.632 1.00 7.16 H new ATOM 0 HH11 ARG A 26 -4.356 5.355 -12.011 1.00 8.52 H new ATOM 0 HH12 ARG A 26 -3.468 6.650 -11.202 1.00 8.52 H new ATOM 0 HH21 ARG A 26 -0.328 5.229 -11.835 1.00 8.32 H new ATOM 0 HH22 ARG A 26 -1.202 6.579 -11.103 1.00 8.32 H new ATOM 414 N VAL A 27 -0.056 3.004 -7.538 1.00 4.69 N ATOM 415 CA VAL A 27 -0.008 3.899 -6.345 1.00 4.83 C ATOM 416 C VAL A 27 -0.476 5.308 -6.739 1.00 4.79 C ATOM 417 O VAL A 27 -0.281 5.742 -7.861 1.00 5.45 O ATOM 418 CB VAL A 27 1.431 3.960 -5.814 1.00 5.66 C ATOM 419 CG1 VAL A 27 1.826 2.595 -5.248 1.00 6.10 C ATOM 420 CG2 VAL A 27 2.401 4.338 -6.940 1.00 6.04 C ATOM 0 H VAL A 27 0.713 3.125 -8.197 1.00 4.69 H new ATOM 0 HA VAL A 27 -0.665 3.508 -5.568 1.00 4.83 H new ATOM 0 HB VAL A 27 1.482 4.716 -5.031 1.00 5.66 H new ATOM 0 HG11 VAL A 27 2.848 2.639 -4.871 1.00 6.10 H new ATOM 0 HG12 VAL A 27 1.151 2.329 -4.435 1.00 6.10 H new ATOM 0 HG13 VAL A 27 1.761 1.843 -6.034 1.00 6.10 H new ATOM 0 HG21 VAL A 27 3.417 4.377 -6.547 1.00 6.04 H new ATOM 0 HG22 VAL A 27 2.347 3.592 -7.733 1.00 6.04 H new ATOM 0 HG23 VAL A 27 2.130 5.314 -7.342 1.00 6.04 H new ATOM 430 N ILE A 28 -1.087 6.028 -5.825 1.00 4.28 N ATOM 431 CA ILE A 28 -1.557 7.410 -6.150 1.00 4.40 C ATOM 432 C ILE A 28 -0.659 8.424 -5.436 1.00 4.70 C ATOM 433 O ILE A 28 -0.360 8.281 -4.265 1.00 5.01 O ATOM 434 CB ILE A 28 -3.013 7.589 -5.695 1.00 4.45 C ATOM 435 CG1 ILE A 28 -3.911 6.610 -6.464 1.00 4.94 C ATOM 436 CG2 ILE A 28 -3.467 9.027 -5.978 1.00 4.49 C ATOM 437 CD1 ILE A 28 -5.370 6.795 -6.034 1.00 5.05 C ATOM 0 H ILE A 28 -1.279 5.718 -4.872 1.00 4.28 H new ATOM 0 HA ILE A 28 -1.505 7.570 -7.227 1.00 4.40 H new ATOM 0 HB ILE A 28 -3.086 7.390 -4.626 1.00 4.45 H new ATOM 0 HG12 ILE A 28 -3.814 6.779 -7.536 1.00 4.94 H new ATOM 0 HG13 ILE A 28 -3.594 5.585 -6.273 1.00 4.94 H new ATOM 0 HG21 ILE A 28 -4.500 9.153 -5.655 1.00 4.49 H new ATOM 0 HG22 ILE A 28 -2.829 9.724 -5.434 1.00 4.49 H new ATOM 0 HG23 ILE A 28 -3.394 9.228 -7.047 1.00 4.49 H new ATOM 0 HD11 ILE A 28 -6.002 6.097 -6.583 1.00 5.05 H new ATOM 0 HD12 ILE A 28 -5.461 6.603 -4.965 1.00 5.05 H new ATOM 0 HD13 ILE A 28 -5.686 7.816 -6.248 1.00 5.05 H new ATOM 449 N GLU A 29 -0.226 9.444 -6.139 1.00 5.08 N ATOM 450 CA GLU A 29 0.661 10.478 -5.521 1.00 5.75 C ATOM 451 C GLU A 29 -0.128 11.323 -4.510 1.00 5.30 C ATOM 452 O GLU A 29 -1.305 11.105 -4.284 1.00 4.95 O ATOM 453 CB GLU A 29 1.213 11.387 -6.623 1.00 6.63 C ATOM 454 CG GLU A 29 2.432 10.728 -7.272 1.00 7.40 C ATOM 455 CD GLU A 29 2.785 11.465 -8.566 1.00 8.35 C ATOM 456 OE1 GLU A 29 3.449 12.486 -8.482 1.00 9.09 O ATOM 457 OE2 GLU A 29 2.385 10.997 -9.619 1.00 8.53 O ATOM 0 H GLU A 29 -0.451 9.604 -7.121 1.00 5.08 H new ATOM 0 HA GLU A 29 1.480 9.981 -5.000 1.00 5.75 H new ATOM 0 HB2 GLU A 29 0.445 11.572 -7.374 1.00 6.63 H new ATOM 0 HB3 GLU A 29 1.490 12.355 -6.205 1.00 6.63 H new ATOM 0 HG2 GLU A 29 3.279 10.751 -6.586 1.00 7.40 H new ATOM 0 HG3 GLU A 29 2.222 9.680 -7.484 1.00 7.40 H new ATOM 464 N SER A 30 0.518 12.288 -3.903 1.00 5.67 N ATOM 465 CA SER A 30 -0.177 13.154 -2.905 1.00 5.68 C ATOM 466 C SER A 30 -0.529 14.505 -3.540 1.00 6.20 C ATOM 467 O SER A 30 0.049 14.909 -4.533 1.00 6.77 O ATOM 468 CB SER A 30 0.729 13.382 -1.691 1.00 6.35 C ATOM 469 OG SER A 30 2.095 13.348 -2.092 1.00 7.18 O ATOM 0 H SER A 30 1.501 12.513 -4.058 1.00 5.67 H new ATOM 0 HA SER A 30 -1.092 12.657 -2.584 1.00 5.68 H new ATOM 0 HB2 SER A 30 0.500 14.343 -1.231 1.00 6.35 H new ATOM 0 HB3 SER A 30 0.543 12.616 -0.938 1.00 6.35 H new ATOM 0 HG SER A 30 2.669 13.496 -1.311 1.00 7.18 H new ATOM 475 N GLY A 31 -1.478 15.198 -2.964 1.00 6.36 N ATOM 476 CA GLY A 31 -1.896 16.527 -3.507 1.00 7.19 C ATOM 477 C GLY A 31 -3.064 17.067 -2.668 1.00 7.66 C ATOM 478 O GLY A 31 -3.193 16.722 -1.507 1.00 7.75 O ATOM 0 H GLY A 31 -1.986 14.897 -2.132 1.00 6.36 H new ATOM 0 HA2 GLY A 31 -1.059 17.225 -3.480 1.00 7.19 H new ATOM 0 HA3 GLY A 31 -2.196 16.430 -4.550 1.00 7.19 H new ATOM 482 N PRO A 32 -3.902 17.871 -3.285 1.00 8.17 N ATOM 483 CA PRO A 32 -5.094 18.434 -2.616 1.00 8.85 C ATOM 484 C PRO A 32 -6.143 17.322 -2.458 1.00 8.11 C ATOM 485 O PRO A 32 -6.836 17.242 -1.461 1.00 8.52 O ATOM 486 CB PRO A 32 -5.561 19.539 -3.571 1.00 9.69 C ATOM 487 CG PRO A 32 -4.969 19.191 -4.958 1.00 9.20 C ATOM 488 CD PRO A 32 -3.749 18.287 -4.697 1.00 8.39 C ATOM 0 HA PRO A 32 -4.908 18.828 -1.617 1.00 8.85 H new ATOM 0 HB2 PRO A 32 -6.649 19.583 -3.612 1.00 9.69 H new ATOM 0 HB3 PRO A 32 -5.215 20.516 -3.234 1.00 9.69 H new ATOM 0 HG2 PRO A 32 -5.706 18.679 -5.577 1.00 9.20 H new ATOM 0 HG3 PRO A 32 -4.675 20.094 -5.493 1.00 9.20 H new ATOM 0 HD2 PRO A 32 -3.740 17.427 -5.367 1.00 8.39 H new ATOM 0 HD3 PRO A 32 -2.814 18.824 -4.855 1.00 8.39 H new ATOM 496 N HIS A 33 -6.219 16.447 -3.433 1.00 7.21 N ATOM 497 CA HIS A 33 -7.166 15.288 -3.381 1.00 6.64 C ATOM 498 C HIS A 33 -6.840 14.419 -2.153 1.00 5.94 C ATOM 499 O HIS A 33 -7.720 13.859 -1.527 1.00 6.05 O ATOM 500 CB HIS A 33 -7.004 14.443 -4.662 1.00 6.27 C ATOM 501 CG HIS A 33 -5.570 13.976 -4.793 1.00 5.79 C ATOM 502 ND1 HIS A 33 -4.567 14.793 -5.297 1.00 6.54 N ATOM 503 CD2 HIS A 33 -4.949 12.802 -4.439 1.00 4.91 C ATOM 504 CE1 HIS A 33 -3.410 14.115 -5.221 1.00 6.20 C ATOM 505 NE2 HIS A 33 -3.585 12.893 -4.710 1.00 5.23 N ATOM 0 H HIS A 33 -5.652 16.489 -4.280 1.00 7.21 H new ATOM 0 HA HIS A 33 -8.190 15.653 -3.309 1.00 6.64 H new ATOM 0 HB2 HIS A 33 -7.674 13.584 -4.628 1.00 6.27 H new ATOM 0 HB3 HIS A 33 -7.285 15.032 -5.535 1.00 6.27 H new ATOM 0 HD2 HIS A 33 -5.443 11.940 -4.015 1.00 4.91 H new ATOM 0 HE1 HIS A 33 -2.455 14.509 -5.535 1.00 6.20 H new ATOM 0 HE2 HIS A 33 -2.873 12.180 -4.552 1.00 5.23 H new ATOM 513 N CYS A 34 -5.573 14.315 -1.812 1.00 5.51 N ATOM 514 CA CYS A 34 -5.151 13.503 -0.639 1.00 5.12 C ATOM 515 C CYS A 34 -3.705 13.865 -0.282 1.00 5.54 C ATOM 516 O CYS A 34 -2.784 13.577 -1.025 1.00 5.84 O ATOM 517 CB CYS A 34 -5.241 12.012 -0.977 1.00 4.12 C ATOM 518 SG CYS A 34 -5.779 11.094 0.487 1.00 4.37 S ATOM 0 H CYS A 34 -4.808 14.769 -2.310 1.00 5.51 H new ATOM 0 HA CYS A 34 -5.806 13.712 0.207 1.00 5.12 H new ATOM 0 HB2 CYS A 34 -5.943 11.855 -1.796 1.00 4.12 H new ATOM 0 HB3 CYS A 34 -4.271 11.645 -1.314 1.00 4.12 H new ATOM 0 HG CYS A 34 -5.858 9.828 0.201 1.00 4.37 H new ATOM 523 N ALA A 35 -3.503 14.502 0.846 1.00 5.90 N ATOM 524 CA ALA A 35 -2.119 14.901 1.259 1.00 6.66 C ATOM 525 C ALA A 35 -1.252 13.661 1.514 1.00 6.33 C ATOM 526 O ALA A 35 -0.061 13.673 1.265 1.00 6.77 O ATOM 527 CB ALA A 35 -2.192 15.738 2.539 1.00 7.59 C ATOM 0 H ALA A 35 -4.239 14.764 1.501 1.00 5.90 H new ATOM 0 HA ALA A 35 -1.670 15.485 0.456 1.00 6.66 H new ATOM 0 HB1 ALA A 35 -1.186 16.029 2.841 1.00 7.59 H new ATOM 0 HB2 ALA A 35 -2.789 16.631 2.356 1.00 7.59 H new ATOM 0 HB3 ALA A 35 -2.653 15.150 3.332 1.00 7.59 H new ATOM 533 N ASN A 36 -1.834 12.598 2.013 1.00 5.85 N ATOM 534 CA ASN A 36 -1.042 11.364 2.288 1.00 5.88 C ATOM 535 C ASN A 36 -1.030 10.462 1.047 1.00 5.34 C ATOM 536 O ASN A 36 -2.060 10.191 0.455 1.00 5.26 O ATOM 537 CB ASN A 36 -1.674 10.606 3.462 1.00 6.50 C ATOM 538 CG ASN A 36 -1.148 11.169 4.786 1.00 7.27 C ATOM 539 OD1 ASN A 36 0.013 11.009 5.107 1.00 7.78 O ATOM 540 ND2 ASN A 36 -1.958 11.825 5.573 1.00 7.61 N ATOM 0 H ASN A 36 -2.826 12.534 2.241 1.00 5.85 H new ATOM 0 HA ASN A 36 -0.018 11.643 2.537 1.00 5.88 H new ATOM 0 HB2 ASN A 36 -2.760 10.697 3.423 1.00 6.50 H new ATOM 0 HB3 ASN A 36 -1.440 9.544 3.389 1.00 6.50 H new ATOM 0 HD21 ASN A 36 -1.616 12.203 6.457 1.00 7.61 H new ATOM 0 HD22 ASN A 36 -2.933 11.960 5.304 1.00 7.61 H new ATOM 547 N THR A 37 0.132 9.986 0.661 1.00 5.30 N ATOM 548 CA THR A 37 0.232 9.086 -0.533 1.00 5.18 C ATOM 549 C THR A 37 -0.391 7.728 -0.178 1.00 4.58 C ATOM 550 O THR A 37 -0.163 7.200 0.896 1.00 4.95 O ATOM 551 CB THR A 37 1.712 8.896 -0.909 1.00 5.98 C ATOM 552 OG1 THR A 37 2.359 10.164 -0.950 1.00 6.76 O ATOM 553 CG2 THR A 37 1.820 8.225 -2.280 1.00 6.31 C ATOM 0 H THR A 37 1.019 10.184 1.124 1.00 5.30 H new ATOM 0 HA THR A 37 -0.296 9.526 -1.379 1.00 5.18 H new ATOM 0 HB THR A 37 2.192 8.264 -0.162 1.00 5.98 H new ATOM 0 HG1 THR A 37 3.302 10.043 -1.188 1.00 6.76 H new ATOM 0 HG21 THR A 37 2.871 8.094 -2.539 1.00 6.31 H new ATOM 0 HG22 THR A 37 1.330 7.252 -2.248 1.00 6.31 H new ATOM 0 HG23 THR A 37 1.337 8.851 -3.030 1.00 6.31 H new ATOM 561 N GLU A 38 -1.182 7.163 -1.061 1.00 3.94 N ATOM 562 CA GLU A 38 -1.824 5.852 -0.759 1.00 3.67 C ATOM 563 C GLU A 38 -1.524 4.854 -1.879 1.00 2.99 C ATOM 564 O GLU A 38 -1.763 5.122 -3.042 1.00 3.33 O ATOM 565 CB GLU A 38 -3.345 6.026 -0.630 1.00 4.35 C ATOM 566 CG GLU A 38 -3.847 7.149 -1.549 1.00 4.96 C ATOM 567 CD GLU A 38 -5.347 6.969 -1.810 1.00 5.76 C ATOM 568 OE1 GLU A 38 -5.688 6.173 -2.671 1.00 6.28 O ATOM 569 OE2 GLU A 38 -6.129 7.629 -1.145 1.00 6.10 O ATOM 0 H GLU A 38 -1.408 7.556 -1.975 1.00 3.94 H new ATOM 0 HA GLU A 38 -1.422 5.476 0.182 1.00 3.67 H new ATOM 0 HB2 GLU A 38 -3.845 5.091 -0.884 1.00 4.35 H new ATOM 0 HB3 GLU A 38 -3.603 6.254 0.404 1.00 4.35 H new ATOM 0 HG2 GLU A 38 -3.662 8.119 -1.089 1.00 4.96 H new ATOM 0 HG3 GLU A 38 -3.299 7.134 -2.491 1.00 4.96 H new ATOM 576 N ILE A 39 -1.017 3.698 -1.532 1.00 2.48 N ATOM 577 CA ILE A 39 -0.718 2.668 -2.567 1.00 2.38 C ATOM 578 C ILE A 39 -2.007 1.881 -2.852 1.00 2.16 C ATOM 579 O ILE A 39 -2.909 1.848 -2.037 1.00 2.22 O ATOM 580 CB ILE A 39 0.381 1.730 -2.032 1.00 2.57 C ATOM 581 CG1 ILE A 39 1.735 2.450 -2.092 1.00 2.79 C ATOM 582 CG2 ILE A 39 0.452 0.449 -2.874 1.00 3.44 C ATOM 583 CD1 ILE A 39 2.211 2.781 -0.675 1.00 2.94 C ATOM 0 H ILE A 39 -0.798 3.425 -0.574 1.00 2.48 H new ATOM 0 HA ILE A 39 -0.367 3.131 -3.489 1.00 2.38 H new ATOM 0 HB ILE A 39 0.144 1.462 -1.002 1.00 2.57 H new ATOM 0 HG12 ILE A 39 2.470 1.821 -2.594 1.00 2.79 H new ATOM 0 HG13 ILE A 39 1.645 3.365 -2.678 1.00 2.79 H new ATOM 0 HG21 ILE A 39 1.234 -0.201 -2.482 1.00 3.44 H new ATOM 0 HG22 ILE A 39 -0.506 -0.068 -2.831 1.00 3.44 H new ATOM 0 HG23 ILE A 39 0.679 0.706 -3.909 1.00 3.44 H new ATOM 0 HD11 ILE A 39 3.173 3.292 -0.724 1.00 2.94 H new ATOM 0 HD12 ILE A 39 1.481 3.427 -0.188 1.00 2.94 H new ATOM 0 HD13 ILE A 39 2.319 1.860 -0.103 1.00 2.94 H new ATOM 595 N ILE A 40 -2.104 1.254 -3.999 1.00 2.34 N ATOM 596 CA ILE A 40 -3.330 0.463 -4.323 1.00 2.36 C ATOM 597 C ILE A 40 -2.928 -0.752 -5.158 1.00 2.37 C ATOM 598 O ILE A 40 -2.187 -0.641 -6.115 1.00 3.02 O ATOM 599 CB ILE A 40 -4.339 1.311 -5.111 1.00 3.14 C ATOM 600 CG1 ILE A 40 -4.629 2.610 -4.351 1.00 3.44 C ATOM 601 CG2 ILE A 40 -5.640 0.516 -5.279 1.00 3.70 C ATOM 602 CD1 ILE A 40 -5.395 3.579 -5.255 1.00 4.01 C ATOM 0 H ILE A 40 -1.387 1.256 -4.724 1.00 2.34 H new ATOM 0 HA ILE A 40 -3.801 0.147 -3.392 1.00 2.36 H new ATOM 0 HB ILE A 40 -3.925 1.554 -6.090 1.00 3.14 H new ATOM 0 HG12 ILE A 40 -5.212 2.396 -3.455 1.00 3.44 H new ATOM 0 HG13 ILE A 40 -3.695 3.066 -4.022 1.00 3.44 H new ATOM 0 HG21 ILE A 40 -6.361 1.112 -5.838 1.00 3.70 H new ATOM 0 HG22 ILE A 40 -5.435 -0.407 -5.821 1.00 3.70 H new ATOM 0 HG23 ILE A 40 -6.050 0.277 -4.298 1.00 3.70 H new ATOM 0 HD11 ILE A 40 -5.599 4.501 -4.710 1.00 4.01 H new ATOM 0 HD12 ILE A 40 -4.796 3.804 -6.138 1.00 4.01 H new ATOM 0 HD13 ILE A 40 -6.336 3.123 -5.562 1.00 4.01 H new ATOM 614 N VAL A 41 -3.406 -1.911 -4.796 1.00 2.04 N ATOM 615 CA VAL A 41 -3.061 -3.140 -5.545 1.00 2.10 C ATOM 616 C VAL A 41 -4.331 -3.967 -5.785 1.00 2.33 C ATOM 617 O VAL A 41 -5.365 -3.725 -5.188 1.00 2.79 O ATOM 618 CB VAL A 41 -2.061 -3.961 -4.730 1.00 2.21 C ATOM 619 CG1 VAL A 41 -0.723 -3.223 -4.654 1.00 2.87 C ATOM 620 CG2 VAL A 41 -2.591 -4.193 -3.311 1.00 3.20 C ATOM 0 H VAL A 41 -4.029 -2.055 -4.001 1.00 2.04 H new ATOM 0 HA VAL A 41 -2.619 -2.873 -6.505 1.00 2.10 H new ATOM 0 HB VAL A 41 -1.922 -4.924 -5.221 1.00 2.21 H new ATOM 0 HG11 VAL A 41 -0.015 -3.813 -4.072 1.00 2.87 H new ATOM 0 HG12 VAL A 41 -0.331 -3.075 -5.660 1.00 2.87 H new ATOM 0 HG13 VAL A 41 -0.868 -2.255 -4.175 1.00 2.87 H new ATOM 0 HG21 VAL A 41 -1.868 -4.779 -2.744 1.00 3.20 H new ATOM 0 HG22 VAL A 41 -2.746 -3.233 -2.819 1.00 3.20 H new ATOM 0 HG23 VAL A 41 -3.537 -4.733 -3.360 1.00 3.20 H new ATOM 630 N LYS A 42 -4.255 -4.942 -6.652 1.00 2.44 N ATOM 631 CA LYS A 42 -5.440 -5.799 -6.941 1.00 2.97 C ATOM 632 C LYS A 42 -5.005 -7.268 -6.942 1.00 2.77 C ATOM 633 O LYS A 42 -4.435 -7.753 -7.902 1.00 2.98 O ATOM 634 CB LYS A 42 -6.022 -5.429 -8.312 1.00 3.77 C ATOM 635 CG LYS A 42 -7.430 -4.852 -8.136 1.00 4.68 C ATOM 636 CD LYS A 42 -7.340 -3.343 -7.884 1.00 5.42 C ATOM 637 CE LYS A 42 -7.250 -2.601 -9.221 1.00 5.72 C ATOM 638 NZ LYS A 42 -8.622 -2.278 -9.707 1.00 6.76 N ATOM 0 H LYS A 42 -3.414 -5.183 -7.177 1.00 2.44 H new ATOM 0 HA LYS A 42 -6.203 -5.643 -6.178 1.00 2.97 H new ATOM 0 HB2 LYS A 42 -5.379 -4.701 -8.806 1.00 3.77 H new ATOM 0 HB3 LYS A 42 -6.057 -6.310 -8.953 1.00 3.77 H new ATOM 0 HG2 LYS A 42 -8.028 -5.047 -9.026 1.00 4.68 H new ATOM 0 HG3 LYS A 42 -7.932 -5.341 -7.301 1.00 4.68 H new ATOM 0 HD2 LYS A 42 -8.214 -3.005 -7.327 1.00 5.42 H new ATOM 0 HD3 LYS A 42 -6.466 -3.118 -7.273 1.00 5.42 H new ATOM 0 HE2 LYS A 42 -6.670 -1.686 -9.102 1.00 5.72 H new ATOM 0 HE3 LYS A 42 -6.728 -3.215 -9.955 1.00 5.72 H new ATOM 0 HZ1 LYS A 42 -8.559 -1.774 -10.615 1.00 6.76 H new ATOM 0 HZ2 LYS A 42 -9.161 -3.158 -9.836 1.00 6.76 H new ATOM 0 HZ3 LYS A 42 -9.104 -1.676 -9.010 1.00 6.76 H new ATOM 652 N LEU A 43 -5.260 -7.974 -5.864 1.00 3.01 N ATOM 653 CA LEU A 43 -4.861 -9.410 -5.776 1.00 3.31 C ATOM 654 C LEU A 43 -5.473 -10.210 -6.930 1.00 3.92 C ATOM 655 O LEU A 43 -6.583 -9.948 -7.364 1.00 4.54 O ATOM 656 CB LEU A 43 -5.353 -9.992 -4.452 1.00 4.01 C ATOM 657 CG LEU A 43 -4.449 -9.512 -3.310 1.00 3.77 C ATOM 658 CD1 LEU A 43 -5.173 -9.680 -1.971 1.00 4.46 C ATOM 659 CD2 LEU A 43 -3.157 -10.337 -3.295 1.00 3.91 C ATOM 0 H LEU A 43 -5.732 -7.610 -5.036 1.00 3.01 H new ATOM 0 HA LEU A 43 -3.775 -9.474 -5.836 1.00 3.31 H new ATOM 0 HB2 LEU A 43 -6.382 -9.684 -4.268 1.00 4.01 H new ATOM 0 HB3 LEU A 43 -5.350 -11.081 -4.499 1.00 4.01 H new ATOM 0 HG LEU A 43 -4.209 -8.460 -3.463 1.00 3.77 H new ATOM 0 HD11 LEU A 43 -4.527 -9.338 -1.163 1.00 4.46 H new ATOM 0 HD12 LEU A 43 -6.090 -9.091 -1.977 1.00 4.46 H new ATOM 0 HD13 LEU A 43 -5.418 -10.731 -1.819 1.00 4.46 H new ATOM 0 HD21 LEU A 43 -2.516 -9.994 -2.483 1.00 3.91 H new ATOM 0 HD22 LEU A 43 -3.399 -11.389 -3.147 1.00 3.91 H new ATOM 0 HD23 LEU A 43 -2.636 -10.215 -4.245 1.00 3.91 H new ATOM 671 N SER A 44 -4.742 -11.187 -7.413 1.00 3.99 N ATOM 672 CA SER A 44 -5.226 -12.044 -8.541 1.00 4.72 C ATOM 673 C SER A 44 -6.552 -12.731 -8.179 1.00 5.55 C ATOM 674 O SER A 44 -7.325 -13.085 -9.049 1.00 6.08 O ATOM 675 CB SER A 44 -4.173 -13.112 -8.861 1.00 4.98 C ATOM 676 OG SER A 44 -3.786 -13.775 -7.662 1.00 5.08 O ATOM 0 H SER A 44 -3.814 -11.430 -7.066 1.00 3.99 H new ATOM 0 HA SER A 44 -5.390 -11.408 -9.411 1.00 4.72 H new ATOM 0 HB2 SER A 44 -4.576 -13.832 -9.573 1.00 4.98 H new ATOM 0 HB3 SER A 44 -3.304 -12.651 -9.331 1.00 4.98 H new ATOM 0 HG SER A 44 -3.114 -14.458 -7.868 1.00 5.08 H new ATOM 682 N ASP A 45 -6.827 -12.916 -6.906 1.00 5.91 N ATOM 683 CA ASP A 45 -8.100 -13.570 -6.493 1.00 7.02 C ATOM 684 C ASP A 45 -9.294 -12.612 -6.691 1.00 7.25 C ATOM 685 O ASP A 45 -10.425 -12.963 -6.410 1.00 8.19 O ATOM 686 CB ASP A 45 -8.009 -13.966 -5.014 1.00 7.64 C ATOM 687 CG ASP A 45 -7.072 -15.169 -4.860 1.00 8.01 C ATOM 688 OD1 ASP A 45 -5.872 -14.955 -4.782 1.00 8.63 O ATOM 689 OD2 ASP A 45 -7.571 -16.281 -4.821 1.00 7.89 O ATOM 0 H ASP A 45 -6.217 -12.638 -6.137 1.00 5.91 H new ATOM 0 HA ASP A 45 -8.255 -14.455 -7.110 1.00 7.02 H new ATOM 0 HB2 ASP A 45 -7.640 -13.127 -4.425 1.00 7.64 H new ATOM 0 HB3 ASP A 45 -8.999 -14.213 -4.632 1.00 7.64 H new ATOM 694 N GLY A 46 -9.052 -11.405 -7.161 1.00 6.57 N ATOM 695 CA GLY A 46 -10.164 -10.431 -7.362 1.00 7.07 C ATOM 696 C GLY A 46 -10.337 -9.596 -6.092 1.00 6.74 C ATOM 697 O GLY A 46 -11.439 -9.235 -5.726 1.00 7.17 O ATOM 0 H GLY A 46 -8.126 -11.058 -7.413 1.00 6.57 H new ATOM 0 HA2 GLY A 46 -9.947 -9.783 -8.211 1.00 7.07 H new ATOM 0 HA3 GLY A 46 -11.089 -10.959 -7.593 1.00 7.07 H new ATOM 701 N ARG A 47 -9.253 -9.296 -5.412 1.00 6.21 N ATOM 702 CA ARG A 47 -9.349 -8.498 -4.157 1.00 6.07 C ATOM 703 C ARG A 47 -8.746 -7.103 -4.378 1.00 5.32 C ATOM 704 O ARG A 47 -7.967 -6.890 -5.288 1.00 5.06 O ATOM 705 CB ARG A 47 -8.568 -9.229 -3.060 1.00 6.43 C ATOM 706 CG ARG A 47 -9.080 -8.817 -1.675 1.00 7.27 C ATOM 707 CD ARG A 47 -10.212 -9.756 -1.246 1.00 7.96 C ATOM 708 NE ARG A 47 -10.218 -9.883 0.242 1.00 8.82 N ATOM 709 CZ ARG A 47 -10.506 -11.030 0.801 1.00 9.62 C ATOM 710 NH1 ARG A 47 -9.649 -12.018 0.749 1.00 10.15 N ATOM 711 NH2 ARG A 47 -11.650 -11.187 1.416 1.00 10.10 N ATOM 0 H ARG A 47 -8.307 -9.572 -5.677 1.00 6.21 H new ATOM 0 HA ARG A 47 -10.393 -8.385 -3.865 1.00 6.07 H new ATOM 0 HB2 ARG A 47 -8.672 -10.307 -3.187 1.00 6.43 H new ATOM 0 HB3 ARG A 47 -7.506 -8.999 -3.146 1.00 6.43 H new ATOM 0 HG2 ARG A 47 -8.267 -8.855 -0.949 1.00 7.27 H new ATOM 0 HG3 ARG A 47 -9.437 -7.788 -1.700 1.00 7.27 H new ATOM 0 HD2 ARG A 47 -11.170 -9.369 -1.592 1.00 7.96 H new ATOM 0 HD3 ARG A 47 -10.079 -10.736 -1.705 1.00 7.96 H new ATOM 0 HE ARG A 47 -9.997 -9.074 0.823 1.00 8.82 H new ATOM 0 HH11 ARG A 47 -8.756 -11.894 0.272 1.00 10.15 H new ATOM 0 HH12 ARG A 47 -9.874 -12.912 1.185 1.00 10.15 H new ATOM 0 HH21 ARG A 47 -12.316 -10.416 1.459 1.00 10.10 H new ATOM 0 HH22 ARG A 47 -11.876 -12.081 1.852 1.00 10.10 H new ATOM 725 N GLU A 48 -9.096 -6.157 -3.543 1.00 5.24 N ATOM 726 CA GLU A 48 -8.541 -4.778 -3.671 1.00 4.73 C ATOM 727 C GLU A 48 -8.016 -4.345 -2.301 1.00 4.69 C ATOM 728 O GLU A 48 -8.765 -4.264 -1.343 1.00 5.44 O ATOM 729 CB GLU A 48 -9.639 -3.812 -4.134 1.00 5.60 C ATOM 730 CG GLU A 48 -9.000 -2.503 -4.611 1.00 5.76 C ATOM 731 CD GLU A 48 -10.071 -1.413 -4.709 1.00 6.79 C ATOM 732 OE1 GLU A 48 -10.756 -1.370 -5.719 1.00 7.44 O ATOM 733 OE2 GLU A 48 -10.187 -0.637 -3.774 1.00 7.12 O ATOM 0 H GLU A 48 -9.750 -6.284 -2.770 1.00 5.24 H new ATOM 0 HA GLU A 48 -7.736 -4.766 -4.406 1.00 4.73 H new ATOM 0 HB2 GLU A 48 -10.218 -4.262 -4.941 1.00 5.60 H new ATOM 0 HB3 GLU A 48 -10.332 -3.614 -3.317 1.00 5.60 H new ATOM 0 HG2 GLU A 48 -8.217 -2.196 -3.918 1.00 5.76 H new ATOM 0 HG3 GLU A 48 -8.527 -2.650 -5.582 1.00 5.76 H new ATOM 740 N LEU A 49 -6.737 -4.082 -2.193 1.00 4.08 N ATOM 741 CA LEU A 49 -6.171 -3.671 -0.872 1.00 4.35 C ATOM 742 C LEU A 49 -5.235 -2.479 -1.050 1.00 3.99 C ATOM 743 O LEU A 49 -4.259 -2.550 -1.765 1.00 3.87 O ATOM 744 CB LEU A 49 -5.373 -4.828 -0.264 1.00 4.67 C ATOM 745 CG LEU A 49 -6.100 -5.384 0.963 1.00 4.92 C ATOM 746 CD1 LEU A 49 -7.115 -6.443 0.533 1.00 5.51 C ATOM 747 CD2 LEU A 49 -5.077 -6.021 1.906 1.00 4.69 C ATOM 0 H LEU A 49 -6.064 -4.134 -2.958 1.00 4.08 H new ATOM 0 HA LEU A 49 -6.996 -3.399 -0.214 1.00 4.35 H new ATOM 0 HB2 LEU A 49 -5.240 -5.616 -1.005 1.00 4.67 H new ATOM 0 HB3 LEU A 49 -4.378 -4.484 0.019 1.00 4.67 H new ATOM 0 HG LEU A 49 -6.622 -4.573 1.471 1.00 4.92 H new ATOM 0 HD11 LEU A 49 -7.628 -6.834 1.412 1.00 5.51 H new ATOM 0 HD12 LEU A 49 -7.843 -5.995 -0.143 1.00 5.51 H new ATOM 0 HD13 LEU A 49 -6.598 -7.256 0.023 1.00 5.51 H new ATOM 0 HD21 LEU A 49 -5.588 -6.419 2.782 1.00 4.69 H new ATOM 0 HD22 LEU A 49 -4.560 -6.829 1.389 1.00 4.69 H new ATOM 0 HD23 LEU A 49 -4.353 -5.269 2.219 1.00 4.69 H new ATOM 759 N CYS A 50 -5.498 -1.399 -0.367 1.00 3.99 N ATOM 760 CA CYS A 50 -4.596 -0.218 -0.469 1.00 3.63 C ATOM 761 C CYS A 50 -3.461 -0.431 0.521 1.00 3.49 C ATOM 762 O CYS A 50 -3.691 -0.824 1.642 1.00 4.14 O ATOM 763 CB CYS A 50 -5.325 1.069 -0.110 1.00 3.72 C ATOM 764 SG CYS A 50 -7.119 0.846 -0.216 1.00 4.64 S ATOM 0 H CYS A 50 -6.297 -1.284 0.256 1.00 3.99 H new ATOM 0 HA CYS A 50 -4.233 -0.124 -1.493 1.00 3.63 H new ATOM 0 HB2 CYS A 50 -5.052 1.377 0.899 1.00 3.72 H new ATOM 0 HB3 CYS A 50 -5.013 1.868 -0.783 1.00 3.72 H new ATOM 769 N LEU A 51 -2.244 -0.214 0.114 1.00 2.91 N ATOM 770 CA LEU A 51 -1.106 -0.447 1.035 1.00 2.96 C ATOM 771 C LEU A 51 -0.692 0.837 1.741 1.00 3.35 C ATOM 772 O LEU A 51 -0.904 1.937 1.260 1.00 3.56 O ATOM 773 CB LEU A 51 0.076 -1.000 0.253 1.00 2.71 C ATOM 774 CG LEU A 51 -0.334 -2.256 -0.539 1.00 2.56 C ATOM 775 CD1 LEU A 51 0.894 -3.135 -0.749 1.00 2.98 C ATOM 776 CD2 LEU A 51 -1.384 -3.066 0.235 1.00 2.61 C ATOM 0 H LEU A 51 -1.990 0.115 -0.818 1.00 2.91 H new ATOM 0 HA LEU A 51 -1.423 -1.165 1.792 1.00 2.96 H new ATOM 0 HB2 LEU A 51 0.453 -0.240 -0.431 1.00 2.71 H new ATOM 0 HB3 LEU A 51 0.888 -1.245 0.937 1.00 2.71 H new ATOM 0 HG LEU A 51 -0.755 -1.943 -1.494 1.00 2.56 H new ATOM 0 HD11 LEU A 51 0.612 -4.026 -1.309 1.00 2.98 H new ATOM 0 HD12 LEU A 51 1.648 -2.580 -1.307 1.00 2.98 H new ATOM 0 HD13 LEU A 51 1.301 -3.428 0.219 1.00 2.98 H new ATOM 0 HD21 LEU A 51 -1.660 -3.949 -0.342 1.00 2.61 H new ATOM 0 HD22 LEU A 51 -0.970 -3.374 1.195 1.00 2.61 H new ATOM 0 HD23 LEU A 51 -2.268 -2.451 0.402 1.00 2.61 H new ATOM 788 N ASP A 52 -0.089 0.676 2.887 1.00 3.84 N ATOM 789 CA ASP A 52 0.369 1.840 3.692 1.00 4.35 C ATOM 790 C ASP A 52 1.889 2.006 3.534 1.00 4.47 C ATOM 791 O ASP A 52 2.646 1.123 3.900 1.00 4.73 O ATOM 792 CB ASP A 52 0.031 1.582 5.168 1.00 4.93 C ATOM 793 CG ASP A 52 -0.215 2.910 5.897 1.00 5.39 C ATOM 794 OD1 ASP A 52 0.575 3.825 5.721 1.00 5.40 O ATOM 795 OD2 ASP A 52 -1.187 2.987 6.627 1.00 5.96 O ATOM 0 H ASP A 52 0.109 -0.233 3.306 1.00 3.84 H new ATOM 0 HA ASP A 52 -0.128 2.748 3.350 1.00 4.35 H new ATOM 0 HB2 ASP A 52 -0.854 0.950 5.241 1.00 4.93 H new ATOM 0 HB3 ASP A 52 0.848 1.042 5.647 1.00 4.93 H new ATOM 800 N PRO A 53 2.295 3.143 3.010 1.00 4.54 N ATOM 801 CA PRO A 53 3.725 3.450 2.803 1.00 4.96 C ATOM 802 C PRO A 53 4.445 3.680 4.143 1.00 5.21 C ATOM 803 O PRO A 53 5.657 3.798 4.182 1.00 5.67 O ATOM 804 CB PRO A 53 3.703 4.713 1.935 1.00 5.26 C ATOM 805 CG PRO A 53 2.316 5.360 2.141 1.00 5.04 C ATOM 806 CD PRO A 53 1.377 4.230 2.600 1.00 4.55 C ATOM 0 HA PRO A 53 4.273 2.635 2.330 1.00 4.96 H new ATOM 0 HB2 PRO A 53 4.498 5.399 2.227 1.00 5.26 H new ATOM 0 HB3 PRO A 53 3.864 4.466 0.886 1.00 5.26 H new ATOM 0 HG2 PRO A 53 2.364 6.153 2.887 1.00 5.04 H new ATOM 0 HG3 PRO A 53 1.957 5.813 1.217 1.00 5.04 H new ATOM 0 HD2 PRO A 53 0.743 4.550 3.427 1.00 4.55 H new ATOM 0 HD3 PRO A 53 0.715 3.910 1.796 1.00 4.55 H new ATOM 814 N LYS A 54 3.716 3.722 5.241 1.00 5.18 N ATOM 815 CA LYS A 54 4.361 3.916 6.569 1.00 5.61 C ATOM 816 C LYS A 54 5.298 2.737 6.871 1.00 5.02 C ATOM 817 O LYS A 54 6.275 2.888 7.581 1.00 5.42 O ATOM 818 CB LYS A 54 3.287 4.006 7.661 1.00 6.23 C ATOM 819 CG LYS A 54 3.332 5.389 8.320 1.00 7.12 C ATOM 820 CD LYS A 54 2.981 5.265 9.807 1.00 7.85 C ATOM 821 CE LYS A 54 4.207 4.778 10.585 1.00 8.63 C ATOM 822 NZ LYS A 54 3.856 4.627 12.027 1.00 9.56 N ATOM 0 H LYS A 54 2.701 3.629 5.265 1.00 5.18 H new ATOM 0 HA LYS A 54 4.938 4.841 6.551 1.00 5.61 H new ATOM 0 HB2 LYS A 54 2.301 3.830 7.230 1.00 6.23 H new ATOM 0 HB3 LYS A 54 3.450 3.231 8.410 1.00 6.23 H new ATOM 0 HG2 LYS A 54 4.325 5.825 8.206 1.00 7.12 H new ATOM 0 HG3 LYS A 54 2.630 6.061 7.826 1.00 7.12 H new ATOM 0 HD2 LYS A 54 2.651 6.229 10.195 1.00 7.85 H new ATOM 0 HD3 LYS A 54 2.153 4.568 9.939 1.00 7.85 H new ATOM 0 HE2 LYS A 54 4.551 3.825 10.182 1.00 8.63 H new ATOM 0 HE3 LYS A 54 5.027 5.487 10.472 1.00 8.63 H new ATOM 0 HZ1 LYS A 54 4.689 4.296 12.554 1.00 9.56 H new ATOM 0 HZ2 LYS A 54 3.547 5.545 12.407 1.00 9.56 H new ATOM 0 HZ3 LYS A 54 3.086 3.935 12.126 1.00 9.56 H new ATOM 836 N GLU A 55 5.020 1.564 6.331 1.00 4.37 N ATOM 837 CA GLU A 55 5.908 0.397 6.587 1.00 4.14 C ATOM 838 C GLU A 55 7.050 0.398 5.573 1.00 3.84 C ATOM 839 O GLU A 55 7.055 1.156 4.618 1.00 3.83 O ATOM 840 CB GLU A 55 5.119 -0.906 6.429 1.00 4.19 C ATOM 841 CG GLU A 55 4.392 -1.240 7.734 1.00 4.76 C ATOM 842 CD GLU A 55 4.943 -2.545 8.320 1.00 5.39 C ATOM 843 OE1 GLU A 55 6.133 -2.600 8.583 1.00 6.13 O ATOM 844 OE2 GLU A 55 4.164 -3.464 8.500 1.00 5.43 O ATOM 0 H GLU A 55 4.219 1.376 5.729 1.00 4.37 H new ATOM 0 HA GLU A 55 6.301 0.469 7.601 1.00 4.14 H new ATOM 0 HB2 GLU A 55 4.399 -0.808 5.617 1.00 4.19 H new ATOM 0 HB3 GLU A 55 5.794 -1.719 6.161 1.00 4.19 H new ATOM 0 HG2 GLU A 55 4.520 -0.428 8.450 1.00 4.76 H new ATOM 0 HG3 GLU A 55 3.322 -1.337 7.550 1.00 4.76 H new ATOM 851 N ASN A 56 8.001 -0.468 5.766 1.00 3.90 N ATOM 852 CA ASN A 56 9.145 -0.564 4.816 1.00 3.93 C ATOM 853 C ASN A 56 8.873 -1.678 3.801 1.00 3.74 C ATOM 854 O ASN A 56 9.503 -1.746 2.764 1.00 3.89 O ATOM 855 CB ASN A 56 10.422 -0.871 5.582 1.00 4.29 C ATOM 856 CG ASN A 56 11.427 0.270 5.390 1.00 4.70 C ATOM 857 OD1 ASN A 56 12.408 0.117 4.689 1.00 4.90 O ATOM 858 ND2 ASN A 56 11.225 1.416 5.986 1.00 5.15 N ATOM 0 H ASN A 56 8.037 -1.121 6.549 1.00 3.90 H new ATOM 0 HA ASN A 56 9.261 0.384 4.291 1.00 3.93 H new ATOM 0 HB2 ASN A 56 10.200 -0.999 6.642 1.00 4.29 H new ATOM 0 HB3 ASN A 56 10.851 -1.809 5.231 1.00 4.29 H new ATOM 0 HD21 ASN A 56 11.890 2.179 5.862 1.00 5.15 H new ATOM 0 HD22 ASN A 56 10.402 1.547 6.575 1.00 5.15 H new ATOM 865 N TRP A 57 7.935 -2.553 4.093 1.00 3.55 N ATOM 866 CA TRP A 57 7.616 -3.656 3.157 1.00 3.47 C ATOM 867 C TRP A 57 6.744 -3.129 2.020 1.00 3.28 C ATOM 868 O TRP A 57 6.901 -3.524 0.889 1.00 3.48 O ATOM 869 CB TRP A 57 6.910 -4.789 3.915 1.00 3.64 C ATOM 870 CG TRP A 57 5.505 -4.441 4.281 1.00 3.70 C ATOM 871 CD1 TRP A 57 5.125 -3.994 5.484 1.00 4.08 C ATOM 872 CD2 TRP A 57 4.293 -4.529 3.475 1.00 3.51 C ATOM 873 NE1 TRP A 57 3.757 -3.826 5.489 1.00 4.20 N ATOM 874 CE2 TRP A 57 3.198 -4.130 4.271 1.00 3.80 C ATOM 875 CE3 TRP A 57 4.039 -4.915 2.150 1.00 3.27 C ATOM 876 CZ2 TRP A 57 1.895 -4.111 3.776 1.00 3.76 C ATOM 877 CZ3 TRP A 57 2.731 -4.894 1.645 1.00 3.17 C ATOM 878 CH2 TRP A 57 1.660 -4.495 2.455 1.00 3.38 C ATOM 0 H TRP A 57 7.379 -2.541 4.948 1.00 3.55 H new ATOM 0 HA TRP A 57 8.536 -4.053 2.727 1.00 3.47 H new ATOM 0 HB2 TRP A 57 6.910 -5.689 3.300 1.00 3.64 H new ATOM 0 HB3 TRP A 57 7.471 -5.022 4.820 1.00 3.64 H new ATOM 0 HD1 TRP A 57 5.784 -3.797 6.317 1.00 4.08 H new ATOM 0 HE1 TRP A 57 3.223 -3.513 6.300 1.00 4.20 H new ATOM 0 HE3 TRP A 57 4.855 -5.230 1.516 1.00 3.27 H new ATOM 0 HZ2 TRP A 57 1.076 -3.802 4.408 1.00 3.76 H new ATOM 0 HZ3 TRP A 57 2.548 -5.188 0.622 1.00 3.17 H new ATOM 0 HH2 TRP A 57 0.655 -4.485 2.058 1.00 3.38 H new ATOM 889 N VAL A 58 5.840 -2.230 2.310 1.00 3.02 N ATOM 890 CA VAL A 58 4.969 -1.664 1.234 1.00 2.84 C ATOM 891 C VAL A 58 5.840 -0.863 0.257 1.00 2.99 C ATOM 892 O VAL A 58 5.684 -0.961 -0.945 1.00 3.21 O ATOM 893 CB VAL A 58 3.913 -0.749 1.871 1.00 2.78 C ATOM 894 CG1 VAL A 58 3.425 0.299 0.866 1.00 2.80 C ATOM 895 CG2 VAL A 58 2.726 -1.581 2.341 1.00 2.85 C ATOM 0 H VAL A 58 5.666 -1.862 3.245 1.00 3.02 H new ATOM 0 HA VAL A 58 4.467 -2.467 0.694 1.00 2.84 H new ATOM 0 HB VAL A 58 4.369 -0.240 2.720 1.00 2.78 H new ATOM 0 HG11 VAL A 58 2.678 0.936 1.339 1.00 2.80 H new ATOM 0 HG12 VAL A 58 4.267 0.909 0.539 1.00 2.80 H new ATOM 0 HG13 VAL A 58 2.983 -0.201 0.004 1.00 2.80 H new ATOM 0 HG21 VAL A 58 1.979 -0.927 2.792 1.00 2.85 H new ATOM 0 HG22 VAL A 58 2.286 -2.101 1.490 1.00 2.85 H new ATOM 0 HG23 VAL A 58 3.062 -2.311 3.078 1.00 2.85 H new ATOM 905 N GLN A 59 6.757 -0.078 0.769 1.00 3.12 N ATOM 906 CA GLN A 59 7.642 0.729 -0.117 1.00 3.61 C ATOM 907 C GLN A 59 8.676 -0.179 -0.805 1.00 3.90 C ATOM 908 O GLN A 59 9.082 0.078 -1.924 1.00 4.47 O ATOM 909 CB GLN A 59 8.336 1.810 0.709 1.00 3.82 C ATOM 910 CG GLN A 59 9.228 1.152 1.750 1.00 4.33 C ATOM 911 CD GLN A 59 9.830 2.217 2.672 1.00 4.72 C ATOM 912 OE1 GLN A 59 9.118 2.886 3.394 1.00 4.84 O ATOM 913 NE2 GLN A 59 11.122 2.401 2.681 1.00 5.29 N ATOM 0 H GLN A 59 6.928 0.036 1.768 1.00 3.12 H new ATOM 0 HA GLN A 59 7.042 1.206 -0.892 1.00 3.61 H new ATOM 0 HB2 GLN A 59 8.929 2.455 0.060 1.00 3.82 H new ATOM 0 HB3 GLN A 59 7.595 2.443 1.196 1.00 3.82 H new ATOM 0 HG2 GLN A 59 8.651 0.436 2.336 1.00 4.33 H new ATOM 0 HG3 GLN A 59 10.024 0.593 1.258 1.00 4.33 H new ATOM 0 HE21 GLN A 59 11.721 1.840 2.075 1.00 5.29 H new ATOM 0 HE22 GLN A 59 11.533 3.106 3.294 1.00 5.29 H new ATOM 922 N ARG A 60 9.080 -1.253 -0.161 1.00 3.65 N ATOM 923 CA ARG A 60 10.059 -2.186 -0.792 1.00 3.97 C ATOM 924 C ARG A 60 9.300 -3.071 -1.783 1.00 3.96 C ATOM 925 O ARG A 60 9.767 -3.338 -2.874 1.00 4.42 O ATOM 926 CB ARG A 60 10.715 -3.059 0.283 1.00 4.07 C ATOM 927 CG ARG A 60 11.902 -2.312 0.904 1.00 4.60 C ATOM 928 CD ARG A 60 13.187 -2.646 0.138 1.00 4.81 C ATOM 929 NE ARG A 60 14.006 -3.611 0.929 1.00 5.26 N ATOM 930 CZ ARG A 60 15.299 -3.444 1.032 1.00 5.84 C ATOM 931 NH1 ARG A 60 15.784 -2.627 1.932 1.00 6.25 N ATOM 932 NH2 ARG A 60 16.107 -4.095 0.235 1.00 6.35 N ATOM 0 H ARG A 60 8.771 -1.519 0.774 1.00 3.65 H new ATOM 0 HA ARG A 60 10.839 -1.623 -1.305 1.00 3.97 H new ATOM 0 HB2 ARG A 60 9.987 -3.310 1.055 1.00 4.07 H new ATOM 0 HB3 ARG A 60 11.053 -3.998 -0.154 1.00 4.07 H new ATOM 0 HG2 ARG A 60 11.721 -1.237 0.877 1.00 4.60 H new ATOM 0 HG3 ARG A 60 12.010 -2.591 1.952 1.00 4.60 H new ATOM 0 HD2 ARG A 60 12.942 -3.073 -0.834 1.00 4.81 H new ATOM 0 HD3 ARG A 60 13.758 -1.736 -0.048 1.00 4.81 H new ATOM 0 HE ARG A 60 13.556 -4.402 1.390 1.00 5.26 H new ATOM 0 HH11 ARG A 60 15.153 -2.120 2.553 1.00 6.25 H new ATOM 0 HH12 ARG A 60 16.793 -2.497 2.012 1.00 6.25 H new ATOM 0 HH21 ARG A 60 15.728 -4.732 -0.466 1.00 6.35 H new ATOM 0 HH22 ARG A 60 17.116 -3.965 0.314 1.00 6.35 H new ATOM 946 N VAL A 61 8.117 -3.505 -1.408 1.00 3.58 N ATOM 947 CA VAL A 61 7.289 -4.353 -2.316 1.00 3.55 C ATOM 948 C VAL A 61 6.938 -3.545 -3.573 1.00 3.25 C ATOM 949 O VAL A 61 6.954 -4.062 -4.674 1.00 3.52 O ATOM 950 CB VAL A 61 6.010 -4.768 -1.573 1.00 3.59 C ATOM 951 CG1 VAL A 61 4.930 -5.195 -2.565 1.00 3.56 C ATOM 952 CG2 VAL A 61 6.329 -5.934 -0.635 1.00 4.31 C ATOM 0 H VAL A 61 7.690 -3.304 -0.504 1.00 3.58 H new ATOM 0 HA VAL A 61 7.838 -5.247 -2.612 1.00 3.55 H new ATOM 0 HB VAL A 61 5.642 -3.917 -1.000 1.00 3.59 H new ATOM 0 HG11 VAL A 61 4.031 -5.486 -2.021 1.00 3.56 H new ATOM 0 HG12 VAL A 61 4.698 -4.364 -3.231 1.00 3.56 H new ATOM 0 HG13 VAL A 61 5.289 -6.041 -3.152 1.00 3.56 H new ATOM 0 HG21 VAL A 61 5.425 -6.233 -0.105 1.00 4.31 H new ATOM 0 HG22 VAL A 61 6.704 -6.776 -1.216 1.00 4.31 H new ATOM 0 HG23 VAL A 61 7.086 -5.625 0.085 1.00 4.31 H new ATOM 962 N VAL A 62 6.636 -2.278 -3.411 1.00 2.99 N ATOM 963 CA VAL A 62 6.300 -1.423 -4.589 1.00 3.22 C ATOM 964 C VAL A 62 7.536 -1.303 -5.493 1.00 3.80 C ATOM 965 O VAL A 62 7.431 -1.396 -6.698 1.00 4.15 O ATOM 966 CB VAL A 62 5.853 -0.032 -4.103 1.00 3.53 C ATOM 967 CG1 VAL A 62 5.883 0.972 -5.259 1.00 4.40 C ATOM 968 CG2 VAL A 62 4.425 -0.118 -3.551 1.00 3.34 C ATOM 0 H VAL A 62 6.608 -1.800 -2.510 1.00 2.99 H new ATOM 0 HA VAL A 62 5.486 -1.874 -5.157 1.00 3.22 H new ATOM 0 HB VAL A 62 6.536 0.302 -3.322 1.00 3.53 H new ATOM 0 HG11 VAL A 62 5.564 1.950 -4.899 1.00 4.40 H new ATOM 0 HG12 VAL A 62 6.897 1.043 -5.653 1.00 4.40 H new ATOM 0 HG13 VAL A 62 5.209 0.638 -6.048 1.00 4.40 H new ATOM 0 HG21 VAL A 62 4.108 0.866 -3.207 1.00 3.34 H new ATOM 0 HG22 VAL A 62 3.752 -0.462 -4.336 1.00 3.34 H new ATOM 0 HG23 VAL A 62 4.399 -0.820 -2.717 1.00 3.34 H new ATOM 978 N GLU A 63 8.705 -1.108 -4.921 1.00 4.04 N ATOM 979 CA GLU A 63 9.942 -0.994 -5.746 1.00 4.68 C ATOM 980 C GLU A 63 10.208 -2.320 -6.469 1.00 4.70 C ATOM 981 O GLU A 63 10.479 -2.338 -7.653 1.00 5.23 O ATOM 982 CB GLU A 63 11.138 -0.652 -4.851 1.00 5.11 C ATOM 983 CG GLU A 63 11.462 0.841 -4.974 1.00 5.73 C ATOM 984 CD GLU A 63 12.161 1.112 -6.310 1.00 6.00 C ATOM 985 OE1 GLU A 63 13.360 0.892 -6.387 1.00 6.04 O ATOM 986 OE2 GLU A 63 11.486 1.536 -7.235 1.00 6.46 O ATOM 0 H GLU A 63 8.850 -1.023 -3.915 1.00 4.04 H new ATOM 0 HA GLU A 63 9.805 -0.201 -6.481 1.00 4.68 H new ATOM 0 HB2 GLU A 63 10.912 -0.901 -3.814 1.00 5.11 H new ATOM 0 HB3 GLU A 63 12.004 -1.247 -5.141 1.00 5.11 H new ATOM 0 HG2 GLU A 63 10.546 1.428 -4.907 1.00 5.73 H new ATOM 0 HG3 GLU A 63 12.102 1.153 -4.148 1.00 5.73 H new ATOM 993 N LYS A 64 10.130 -3.430 -5.767 1.00 4.35 N ATOM 994 CA LYS A 64 10.373 -4.753 -6.410 1.00 4.71 C ATOM 995 C LYS A 64 9.341 -4.986 -7.525 1.00 4.54 C ATOM 996 O LYS A 64 9.657 -5.531 -8.567 1.00 5.00 O ATOM 997 CB LYS A 64 10.251 -5.864 -5.360 1.00 4.74 C ATOM 998 CG LYS A 64 11.108 -7.065 -5.773 1.00 5.62 C ATOM 999 CD LYS A 64 10.229 -8.120 -6.454 1.00 6.24 C ATOM 1000 CE LYS A 64 9.656 -9.071 -5.399 1.00 7.07 C ATOM 1001 NZ LYS A 64 8.798 -10.096 -6.061 1.00 7.79 N ATOM 0 H LYS A 64 9.907 -3.470 -4.772 1.00 4.35 H new ATOM 0 HA LYS A 64 11.375 -4.765 -6.838 1.00 4.71 H new ATOM 0 HB2 LYS A 64 10.573 -5.494 -4.387 1.00 4.74 H new ATOM 0 HB3 LYS A 64 9.209 -6.167 -5.257 1.00 4.74 H new ATOM 0 HG2 LYS A 64 11.898 -6.744 -6.452 1.00 5.62 H new ATOM 0 HG3 LYS A 64 11.595 -7.494 -4.897 1.00 5.62 H new ATOM 0 HD2 LYS A 64 9.419 -7.636 -7.000 1.00 6.24 H new ATOM 0 HD3 LYS A 64 10.815 -8.680 -7.183 1.00 6.24 H new ATOM 0 HE2 LYS A 64 10.466 -9.557 -4.855 1.00 7.07 H new ATOM 0 HE3 LYS A 64 9.072 -8.511 -4.669 1.00 7.07 H new ATOM 0 HZ1 LYS A 64 8.356 -10.699 -5.338 1.00 7.79 H new ATOM 0 HZ2 LYS A 64 8.057 -9.622 -6.617 1.00 7.79 H new ATOM 0 HZ3 LYS A 64 9.381 -10.683 -6.691 1.00 7.79 H new ATOM 1015 N PHE A 65 8.113 -4.574 -7.310 1.00 4.02 N ATOM 1016 CA PHE A 65 7.052 -4.762 -8.339 1.00 3.99 C ATOM 1017 C PHE A 65 7.233 -3.738 -9.472 1.00 4.72 C ATOM 1018 O PHE A 65 7.142 -4.074 -10.638 1.00 5.31 O ATOM 1019 CB PHE A 65 5.692 -4.556 -7.669 1.00 3.16 C ATOM 1020 CG PHE A 65 4.626 -5.335 -8.405 1.00 3.02 C ATOM 1021 CD1 PHE A 65 4.561 -6.730 -8.282 1.00 3.45 C ATOM 1022 CD2 PHE A 65 3.700 -4.661 -9.207 1.00 2.97 C ATOM 1023 CE1 PHE A 65 3.572 -7.445 -8.964 1.00 3.48 C ATOM 1024 CE2 PHE A 65 2.710 -5.376 -9.889 1.00 3.10 C ATOM 1025 CZ PHE A 65 2.646 -6.769 -9.768 1.00 3.19 C ATOM 0 H PHE A 65 7.803 -4.112 -6.456 1.00 4.02 H new ATOM 0 HA PHE A 65 7.116 -5.764 -8.763 1.00 3.99 H new ATOM 0 HB2 PHE A 65 5.737 -4.880 -6.629 1.00 3.16 H new ATOM 0 HB3 PHE A 65 5.439 -3.496 -7.662 1.00 3.16 H new ATOM 0 HD1 PHE A 65 5.274 -7.252 -7.661 1.00 3.45 H new ATOM 0 HD2 PHE A 65 3.749 -3.586 -9.300 1.00 2.97 H new ATOM 0 HE1 PHE A 65 3.522 -8.520 -8.871 1.00 3.48 H new ATOM 0 HE2 PHE A 65 1.996 -4.854 -10.508 1.00 3.10 H new ATOM 0 HZ PHE A 65 1.883 -7.322 -10.295 1.00 3.19 H new ATOM 1035 N LEU A 66 7.484 -2.492 -9.131 1.00 4.92 N ATOM 1036 CA LEU A 66 7.670 -1.435 -10.178 1.00 5.86 C ATOM 1037 C LEU A 66 8.921 -1.734 -11.015 1.00 6.61 C ATOM 1038 O LEU A 66 8.915 -1.562 -12.220 1.00 7.33 O ATOM 1039 CB LEU A 66 7.832 -0.062 -9.513 1.00 6.18 C ATOM 1040 CG LEU A 66 6.456 0.547 -9.222 1.00 7.14 C ATOM 1041 CD1 LEU A 66 6.625 1.787 -8.341 1.00 7.61 C ATOM 1042 CD2 LEU A 66 5.780 0.952 -10.537 1.00 7.67 C ATOM 0 H LEU A 66 7.568 -2.163 -8.169 1.00 4.92 H new ATOM 0 HA LEU A 66 6.792 -1.430 -10.824 1.00 5.86 H new ATOM 0 HB2 LEU A 66 8.397 -0.162 -8.587 1.00 6.18 H new ATOM 0 HB3 LEU A 66 8.402 0.601 -10.164 1.00 6.18 H new ATOM 0 HG LEU A 66 5.839 -0.190 -8.708 1.00 7.14 H new ATOM 0 HD11 LEU A 66 5.647 2.222 -8.133 1.00 7.61 H new ATOM 0 HD12 LEU A 66 7.104 1.505 -7.403 1.00 7.61 H new ATOM 0 HD13 LEU A 66 7.245 2.519 -8.858 1.00 7.61 H new ATOM 0 HD21 LEU A 66 4.802 1.384 -10.325 1.00 7.67 H new ATOM 0 HD22 LEU A 66 6.398 1.687 -11.052 1.00 7.67 H new ATOM 0 HD23 LEU A 66 5.659 0.073 -11.170 1.00 7.67 H new