USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=8 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= 0.0225 USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -160:sc= 0.064 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= -0.249 K(o=-0.25,f=-5.2!) 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) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 81:sc= 0.0211 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= -0.845 X(o=-0.85,f=-1.1) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 8 -9.156 7.519 -1.669 1.00 4.51 N ATOM 70 CA GLN A 8 -10.033 6.347 -1.978 1.00 5.30 C ATOM 71 C GLN A 8 -9.954 5.313 -0.842 1.00 5.47 C ATOM 72 O GLN A 8 -10.945 4.685 -0.512 1.00 6.21 O ATOM 73 CB GLN A 8 -9.616 5.712 -3.309 1.00 5.63 C ATOM 74 CG GLN A 8 -10.595 4.595 -3.691 1.00 6.22 C ATOM 75 CD GLN A 8 -9.849 3.482 -4.434 1.00 7.21 C ATOM 76 OE1 GLN A 8 -8.976 2.843 -3.877 1.00 7.78 O ATOM 77 NE2 GLN A 8 -10.158 3.219 -5.676 1.00 7.68 N ATOM 0 HA GLN A 8 -11.064 6.691 -2.065 1.00 5.30 H new ATOM 0 HB2 GLN A 8 -9.595 6.470 -4.092 1.00 5.63 H new ATOM 0 HB3 GLN A 8 -8.606 5.309 -3.228 1.00 5.63 H new ATOM 0 HG2 GLN A 8 -11.069 4.193 -2.796 1.00 6.22 H new ATOM 0 HG3 GLN A 8 -11.390 4.995 -4.320 1.00 6.22 H new ATOM 0 HE21 GLN A 8 -10.890 3.754 -6.144 1.00 7.68 H new ATOM 0 HE22 GLN A 8 -9.668 2.479 -6.178 1.00 7.68 H new ATOM 86 N CYS A 9 -8.800 5.134 -0.234 1.00 5.04 N ATOM 87 CA CYS A 9 -8.695 4.140 0.879 1.00 5.45 C ATOM 88 C CYS A 9 -8.381 4.850 2.197 1.00 5.99 C ATOM 89 O CYS A 9 -7.242 5.175 2.485 1.00 6.13 O ATOM 90 CB CYS A 9 -7.593 3.119 0.575 1.00 5.08 C ATOM 91 SG CYS A 9 -8.344 1.580 -0.014 1.00 5.12 S ATOM 0 H CYS A 9 -7.937 5.629 -0.460 1.00 5.04 H new ATOM 0 HA CYS A 9 -9.650 3.623 0.969 1.00 5.45 H new ATOM 0 HB2 CYS A 9 -6.912 3.516 -0.178 1.00 5.08 H new ATOM 0 HB3 CYS A 9 -7.002 2.928 1.471 1.00 5.08 H new ATOM 96 N ILE A 10 -9.384 5.063 3.016 1.00 6.61 N ATOM 97 CA ILE A 10 -9.154 5.717 4.340 1.00 7.44 C ATOM 98 C ILE A 10 -8.426 4.715 5.253 1.00 7.48 C ATOM 99 O ILE A 10 -7.655 5.094 6.114 1.00 8.16 O ATOM 100 CB ILE A 10 -10.500 6.117 4.965 1.00 8.38 C ATOM 101 CG1 ILE A 10 -11.196 7.150 4.067 1.00 8.63 C ATOM 102 CG2 ILE A 10 -10.269 6.730 6.351 1.00 9.31 C ATOM 103 CD1 ILE A 10 -12.695 6.852 4.004 1.00 9.47 C ATOM 0 H ILE A 10 -10.353 4.811 2.822 1.00 6.61 H new ATOM 0 HA ILE A 10 -8.550 6.616 4.216 1.00 7.44 H new ATOM 0 HB ILE A 10 -11.126 5.230 5.060 1.00 8.38 H new ATOM 0 HG12 ILE A 10 -11.031 8.155 4.457 1.00 8.63 H new ATOM 0 HG13 ILE A 10 -10.768 7.123 3.065 1.00 8.63 H new ATOM 0 HG21 ILE A 10 -11.227 7.011 6.789 1.00 9.31 H new ATOM 0 HG22 ILE A 10 -9.777 6.001 6.994 1.00 9.31 H new ATOM 0 HG23 ILE A 10 -9.639 7.615 6.257 1.00 9.31 H new ATOM 0 HD11 ILE A 10 -13.186 7.587 3.366 1.00 9.47 H new ATOM 0 HD12 ILE A 10 -12.851 5.854 3.594 1.00 9.47 H new ATOM 0 HD13 ILE A 10 -13.118 6.902 5.007 1.00 9.47 H new ATOM 115 N LYS A 11 -8.653 3.436 5.039 1.00 6.93 N ATOM 116 CA LYS A 11 -7.970 2.387 5.850 1.00 7.15 C ATOM 117 C LYS A 11 -7.044 1.602 4.919 1.00 6.42 C ATOM 118 O LYS A 11 -7.497 0.858 4.066 1.00 6.35 O ATOM 119 CB LYS A 11 -9.013 1.443 6.459 1.00 8.05 C ATOM 120 CG LYS A 11 -9.666 2.107 7.674 1.00 8.65 C ATOM 121 CD LYS A 11 -10.670 1.140 8.307 1.00 9.04 C ATOM 122 CE LYS A 11 -10.660 1.310 9.829 1.00 9.50 C ATOM 123 NZ LYS A 11 -9.571 0.478 10.419 1.00 9.69 N ATOM 0 H LYS A 11 -9.290 3.077 4.328 1.00 6.93 H new ATOM 0 HA LYS A 11 -7.399 2.843 6.659 1.00 7.15 H new ATOM 0 HB2 LYS A 11 -9.772 1.197 5.716 1.00 8.05 H new ATOM 0 HB3 LYS A 11 -8.541 0.506 6.755 1.00 8.05 H new ATOM 0 HG2 LYS A 11 -8.904 2.386 8.402 1.00 8.65 H new ATOM 0 HG3 LYS A 11 -10.170 3.025 7.373 1.00 8.65 H new ATOM 0 HD2 LYS A 11 -11.670 1.331 7.916 1.00 9.04 H new ATOM 0 HD3 LYS A 11 -10.416 0.113 8.044 1.00 9.04 H new ATOM 0 HE2 LYS A 11 -10.511 2.358 10.087 1.00 9.50 H new ATOM 0 HE3 LYS A 11 -11.623 1.014 10.244 1.00 9.50 H new ATOM 0 HZ1 LYS A 11 -9.566 0.595 11.452 1.00 9.69 H new ATOM 0 HZ2 LYS A 11 -9.732 -0.522 10.184 1.00 9.69 H new ATOM 0 HZ3 LYS A 11 -8.654 0.781 10.032 1.00 9.69 H new ATOM 137 N THR A 12 -5.755 1.780 5.052 1.00 6.02 N ATOM 138 CA THR A 12 -4.804 1.064 4.148 1.00 5.35 C ATOM 139 C THR A 12 -4.397 -0.293 4.727 1.00 5.31 C ATOM 140 O THR A 12 -4.902 -0.736 5.743 1.00 5.80 O ATOM 141 CB THR A 12 -3.554 1.917 3.908 1.00 5.23 C ATOM 142 OG1 THR A 12 -3.440 2.917 4.914 1.00 5.90 O ATOM 143 CG2 THR A 12 -3.653 2.564 2.529 1.00 5.32 C ATOM 0 H THR A 12 -5.320 2.388 5.745 1.00 6.02 H new ATOM 0 HA THR A 12 -5.315 0.893 3.200 1.00 5.35 H new ATOM 0 HB THR A 12 -2.667 1.285 3.952 1.00 5.23 H new ATOM 0 HG1 THR A 12 -2.853 3.635 4.597 1.00 5.90 H new ATOM 0 HG21 THR A 12 -2.768 3.174 2.349 1.00 5.32 H new ATOM 0 HG22 THR A 12 -3.721 1.788 1.767 1.00 5.32 H new ATOM 0 HG23 THR A 12 -4.542 3.193 2.485 1.00 5.32 H new ATOM 151 N TYR A 13 -3.496 -0.961 4.051 1.00 4.96 N ATOM 152 CA TYR A 13 -3.038 -2.304 4.493 1.00 5.03 C ATOM 153 C TYR A 13 -1.796 -2.180 5.376 1.00 5.08 C ATOM 154 O TYR A 13 -0.786 -1.632 4.972 1.00 4.67 O ATOM 155 CB TYR A 13 -2.694 -3.130 3.249 1.00 4.85 C ATOM 156 CG TYR A 13 -2.779 -4.607 3.534 1.00 5.22 C ATOM 157 CD1 TYR A 13 -3.596 -5.089 4.561 1.00 5.34 C ATOM 158 CD2 TYR A 13 -2.028 -5.494 2.756 1.00 5.75 C ATOM 159 CE1 TYR A 13 -3.662 -6.464 4.815 1.00 5.79 C ATOM 160 CE2 TYR A 13 -2.092 -6.870 3.006 1.00 6.30 C ATOM 161 CZ TYR A 13 -2.910 -7.356 4.037 1.00 6.23 C ATOM 162 OH TYR A 13 -2.975 -8.713 4.283 1.00 6.84 O ATOM 0 H TYR A 13 -3.054 -0.622 3.197 1.00 4.96 H new ATOM 0 HA TYR A 13 -3.827 -2.787 5.069 1.00 5.03 H new ATOM 0 HB2 TYR A 13 -3.377 -2.874 2.439 1.00 4.85 H new ATOM 0 HB3 TYR A 13 -1.689 -2.880 2.910 1.00 4.85 H new ATOM 0 HD1 TYR A 13 -4.176 -4.401 5.158 1.00 5.34 H new ATOM 0 HD2 TYR A 13 -1.399 -5.118 1.963 1.00 5.75 H new ATOM 0 HE1 TYR A 13 -4.291 -6.837 5.609 1.00 5.79 H new ATOM 0 HE2 TYR A 13 -1.513 -7.556 2.406 1.00 6.30 H new ATOM 0 HH TYR A 13 -2.394 -9.188 3.653 1.00 6.84 H new ATOM 172 N SER A 14 -1.861 -2.709 6.570 1.00 5.82 N ATOM 173 CA SER A 14 -0.685 -2.658 7.485 1.00 6.06 C ATOM 174 C SER A 14 0.057 -3.996 7.414 1.00 6.51 C ATOM 175 O SER A 14 1.267 -4.047 7.538 1.00 6.88 O ATOM 176 CB SER A 14 -1.153 -2.399 8.918 1.00 6.42 C ATOM 177 OG SER A 14 -0.186 -1.601 9.589 1.00 6.80 O ATOM 0 H SER A 14 -2.683 -3.176 6.952 1.00 5.82 H new ATOM 0 HA SER A 14 -0.018 -1.851 7.182 1.00 6.06 H new ATOM 0 HB2 SER A 14 -2.119 -1.893 8.912 1.00 6.42 H new ATOM 0 HB3 SER A 14 -1.291 -3.343 9.444 1.00 6.42 H new ATOM 0 HG SER A 14 -0.483 -1.431 10.507 1.00 6.80 H new ATOM 183 N LYS A 15 -0.658 -5.079 7.196 1.00 6.59 N ATOM 184 CA LYS A 15 0.007 -6.411 7.093 1.00 7.06 C ATOM 185 C LYS A 15 0.681 -6.505 5.720 1.00 6.32 C ATOM 186 O LYS A 15 0.124 -6.071 4.732 1.00 6.13 O ATOM 187 CB LYS A 15 -1.006 -7.555 7.227 1.00 7.75 C ATOM 188 CG LYS A 15 -2.265 -7.105 7.984 1.00 8.64 C ATOM 189 CD LYS A 15 -3.109 -8.330 8.348 1.00 9.43 C ATOM 190 CE LYS A 15 -3.763 -8.112 9.716 1.00 10.20 C ATOM 191 NZ LYS A 15 -4.936 -9.022 9.860 1.00 10.59 N ATOM 0 H LYS A 15 -1.672 -5.092 7.086 1.00 6.59 H new ATOM 0 HA LYS A 15 0.734 -6.504 7.900 1.00 7.06 H new ATOM 0 HB2 LYS A 15 -1.285 -7.914 6.236 1.00 7.75 H new ATOM 0 HB3 LYS A 15 -0.544 -8.392 7.751 1.00 7.75 H new ATOM 0 HG2 LYS A 15 -1.985 -6.562 8.887 1.00 8.64 H new ATOM 0 HG3 LYS A 15 -2.847 -6.420 7.368 1.00 8.64 H new ATOM 0 HD2 LYS A 15 -3.874 -8.496 7.590 1.00 9.43 H new ATOM 0 HD3 LYS A 15 -2.483 -9.222 8.370 1.00 9.43 H new ATOM 0 HE2 LYS A 15 -3.041 -8.304 10.510 1.00 10.20 H new ATOM 0 HE3 LYS A 15 -4.080 -7.074 9.818 1.00 10.20 H new ATOM 0 HZ1 LYS A 15 -5.379 -8.873 10.789 1.00 10.59 H new ATOM 0 HZ2 LYS A 15 -5.627 -8.819 9.110 1.00 10.59 H new ATOM 0 HZ3 LYS A 15 -4.621 -10.010 9.781 1.00 10.59 H new ATOM 205 N PRO A 16 1.869 -7.049 5.704 1.00 6.02 N ATOM 206 CA PRO A 16 2.667 -7.189 4.475 1.00 5.35 C ATOM 207 C PRO A 16 2.253 -8.433 3.679 1.00 5.50 C ATOM 208 O PRO A 16 1.627 -9.339 4.199 1.00 6.37 O ATOM 209 CB PRO A 16 4.094 -7.322 5.004 1.00 5.39 C ATOM 210 CG PRO A 16 3.980 -7.832 6.463 1.00 6.26 C ATOM 211 CD PRO A 16 2.529 -7.573 6.911 1.00 6.51 C ATOM 0 HA PRO A 16 2.540 -6.354 3.786 1.00 5.35 H new ATOM 0 HB2 PRO A 16 4.670 -8.018 4.394 1.00 5.39 H new ATOM 0 HB3 PRO A 16 4.611 -6.363 4.968 1.00 5.39 H new ATOM 0 HG2 PRO A 16 4.219 -8.894 6.521 1.00 6.26 H new ATOM 0 HG3 PRO A 16 4.684 -7.310 7.111 1.00 6.26 H new ATOM 0 HD2 PRO A 16 2.051 -8.488 7.262 1.00 6.51 H new ATOM 0 HD3 PRO A 16 2.487 -6.857 7.731 1.00 6.51 H new ATOM 219 N PHE A 17 2.608 -8.475 2.417 1.00 4.76 N ATOM 220 CA PHE A 17 2.248 -9.656 1.566 1.00 4.96 C ATOM 221 C PHE A 17 3.114 -9.670 0.294 1.00 4.78 C ATOM 222 O PHE A 17 3.679 -8.664 -0.098 1.00 4.77 O ATOM 223 CB PHE A 17 0.745 -9.619 1.214 1.00 4.69 C ATOM 224 CG PHE A 17 0.439 -8.593 0.137 1.00 3.72 C ATOM 225 CD1 PHE A 17 0.844 -7.259 0.287 1.00 3.29 C ATOM 226 CD2 PHE A 17 -0.266 -8.983 -1.011 1.00 3.74 C ATOM 227 CE1 PHE A 17 0.543 -6.322 -0.708 1.00 2.59 C ATOM 228 CE2 PHE A 17 -0.564 -8.044 -2.004 1.00 3.14 C ATOM 229 CZ PHE A 17 -0.160 -6.714 -1.853 1.00 2.38 C ATOM 0 H PHE A 17 3.132 -7.742 1.938 1.00 4.76 H new ATOM 0 HA PHE A 17 2.443 -10.573 2.122 1.00 4.96 H new ATOM 0 HB2 PHE A 17 0.427 -10.605 0.876 1.00 4.69 H new ATOM 0 HB3 PHE A 17 0.168 -9.388 2.110 1.00 4.69 H new ATOM 0 HD1 PHE A 17 1.388 -6.955 1.169 1.00 3.29 H new ATOM 0 HD2 PHE A 17 -0.579 -10.010 -1.128 1.00 3.74 H new ATOM 0 HE1 PHE A 17 0.854 -5.294 -0.592 1.00 2.59 H new ATOM 0 HE2 PHE A 17 -1.106 -8.346 -2.888 1.00 3.14 H new ATOM 0 HZ PHE A 17 -0.390 -5.989 -2.620 1.00 2.38 H new ATOM 239 N HIS A 18 3.226 -10.814 -0.342 1.00 4.92 N ATOM 240 CA HIS A 18 4.059 -10.931 -1.578 1.00 5.06 C ATOM 241 C HIS A 18 3.391 -10.145 -2.740 1.00 4.32 C ATOM 242 O HIS A 18 2.180 -10.114 -2.848 1.00 4.10 O ATOM 243 CB HIS A 18 4.233 -12.422 -1.878 1.00 5.95 C ATOM 244 CG HIS A 18 4.701 -12.618 -3.273 1.00 6.25 C ATOM 245 ND1 HIS A 18 6.038 -12.729 -3.620 1.00 6.36 N ATOM 246 CD2 HIS A 18 4.002 -12.720 -4.421 1.00 6.72 C ATOM 247 CE1 HIS A 18 6.083 -12.892 -4.953 1.00 6.81 C ATOM 248 NE2 HIS A 18 4.866 -12.899 -5.482 1.00 7.07 N ATOM 0 H HIS A 18 2.770 -11.679 -0.052 1.00 4.92 H new ATOM 0 HA HIS A 18 5.047 -10.490 -1.446 1.00 5.06 H new ATOM 0 HB2 HIS A 18 4.950 -12.858 -1.182 1.00 5.95 H new ATOM 0 HB3 HIS A 18 3.287 -12.942 -1.729 1.00 5.95 H new ATOM 0 HD1 HIS A 18 6.835 -12.694 -2.985 1.00 6.36 H new ATOM 0 HD2 HIS A 18 2.926 -12.669 -4.499 1.00 6.72 H new ATOM 0 HE1 HIS A 18 6.994 -13.003 -5.522 1.00 6.81 H new ATOM 256 N PRO A 19 4.222 -9.474 -3.531 1.00 4.16 N ATOM 257 CA PRO A 19 3.769 -8.599 -4.647 1.00 3.77 C ATOM 258 C PRO A 19 3.291 -9.336 -5.906 1.00 4.27 C ATOM 259 O PRO A 19 2.283 -8.965 -6.470 1.00 4.32 O ATOM 260 CB PRO A 19 5.010 -7.767 -4.977 1.00 3.96 C ATOM 261 CG PRO A 19 6.225 -8.567 -4.463 1.00 4.62 C ATOM 262 CD PRO A 19 5.694 -9.529 -3.385 1.00 4.65 C ATOM 0 HA PRO A 19 2.894 -8.029 -4.336 1.00 3.77 H new ATOM 0 HB2 PRO A 19 5.086 -7.593 -6.050 1.00 3.96 H new ATOM 0 HB3 PRO A 19 4.959 -6.789 -4.499 1.00 3.96 H new ATOM 0 HG2 PRO A 19 6.698 -9.119 -5.276 1.00 4.62 H new ATOM 0 HG3 PRO A 19 6.981 -7.900 -4.049 1.00 4.62 H new ATOM 0 HD2 PRO A 19 6.070 -10.541 -3.536 1.00 4.65 H new ATOM 0 HD3 PRO A 19 6.006 -9.219 -2.388 1.00 4.65 H new ATOM 270 N LYS A 20 4.011 -10.324 -6.390 1.00 4.91 N ATOM 271 CA LYS A 20 3.582 -11.018 -7.660 1.00 5.52 C ATOM 272 C LYS A 20 2.093 -11.422 -7.612 1.00 5.00 C ATOM 273 O LYS A 20 1.458 -11.533 -8.645 1.00 5.39 O ATOM 274 CB LYS A 20 4.447 -12.241 -7.941 1.00 6.44 C ATOM 275 CG LYS A 20 4.531 -12.472 -9.454 1.00 7.16 C ATOM 276 CD LYS A 20 5.874 -11.957 -9.978 1.00 7.91 C ATOM 277 CE LYS A 20 5.947 -12.165 -11.494 1.00 8.41 C ATOM 278 NZ LYS A 20 7.374 -12.265 -11.916 1.00 8.95 N ATOM 0 H LYS A 20 4.869 -10.680 -5.969 1.00 4.91 H new ATOM 0 HA LYS A 20 3.715 -10.304 -8.473 1.00 5.52 H new ATOM 0 HB2 LYS A 20 5.446 -12.096 -7.529 1.00 6.44 H new ATOM 0 HB3 LYS A 20 4.025 -13.118 -7.451 1.00 6.44 H new ATOM 0 HG2 LYS A 20 4.425 -13.534 -9.676 1.00 7.16 H new ATOM 0 HG3 LYS A 20 3.712 -11.958 -9.957 1.00 7.16 H new ATOM 0 HD2 LYS A 20 5.988 -10.899 -9.740 1.00 7.91 H new ATOM 0 HD3 LYS A 20 6.693 -12.484 -9.488 1.00 7.91 H new ATOM 0 HE2 LYS A 20 5.410 -13.072 -11.773 1.00 8.41 H new ATOM 0 HE3 LYS A 20 5.462 -11.336 -12.009 1.00 8.41 H new ATOM 0 HZ1 LYS A 20 7.423 -12.406 -12.945 1.00 8.95 H new ATOM 0 HZ2 LYS A 20 7.873 -11.388 -11.663 1.00 8.95 H new ATOM 0 HZ3 LYS A 20 7.823 -13.070 -11.435 1.00 8.95 H new ATOM 292 N PHE A 21 1.518 -11.606 -6.439 1.00 4.37 N ATOM 293 CA PHE A 21 0.066 -11.954 -6.357 1.00 4.15 C ATOM 294 C PHE A 21 -0.744 -10.810 -6.985 1.00 3.56 C ATOM 295 O PHE A 21 -1.732 -11.026 -7.662 1.00 3.88 O ATOM 296 CB PHE A 21 -0.358 -12.103 -4.900 1.00 4.02 C ATOM 297 CG PHE A 21 0.447 -13.174 -4.188 1.00 4.64 C ATOM 298 CD1 PHE A 21 0.984 -14.258 -4.896 1.00 5.11 C ATOM 299 CD2 PHE A 21 0.644 -13.077 -2.806 1.00 5.12 C ATOM 300 CE1 PHE A 21 1.718 -15.240 -4.220 1.00 5.85 C ATOM 301 CE2 PHE A 21 1.376 -14.059 -2.131 1.00 5.85 C ATOM 302 CZ PHE A 21 1.914 -15.141 -2.837 1.00 6.13 C ATOM 0 H PHE A 21 1.995 -11.529 -5.541 1.00 4.37 H new ATOM 0 HA PHE A 21 -0.111 -12.893 -6.882 1.00 4.15 H new ATOM 0 HB2 PHE A 21 -0.232 -11.151 -4.385 1.00 4.02 H new ATOM 0 HB3 PHE A 21 -1.418 -12.353 -4.853 1.00 4.02 H new ATOM 0 HD1 PHE A 21 0.832 -14.336 -5.962 1.00 5.11 H new ATOM 0 HD2 PHE A 21 0.230 -12.242 -2.260 1.00 5.12 H new ATOM 0 HE1 PHE A 21 2.133 -16.074 -4.766 1.00 5.85 H new ATOM 0 HE2 PHE A 21 1.526 -13.982 -1.064 1.00 5.85 H new ATOM 0 HZ PHE A 21 2.480 -15.899 -2.316 1.00 6.13 H new ATOM 312 N ILE A 22 -0.307 -9.594 -6.753 1.00 2.94 N ATOM 313 CA ILE A 22 -0.994 -8.389 -7.308 1.00 2.62 C ATOM 314 C ILE A 22 -0.981 -8.439 -8.838 1.00 3.41 C ATOM 315 O ILE A 22 0.066 -8.441 -9.460 1.00 4.13 O ATOM 316 CB ILE A 22 -0.244 -7.131 -6.842 1.00 2.18 C ATOM 317 CG1 ILE A 22 -0.247 -7.059 -5.310 1.00 2.00 C ATOM 318 CG2 ILE A 22 -0.919 -5.886 -7.414 1.00 2.53 C ATOM 319 CD1 ILE A 22 1.027 -6.357 -4.831 1.00 2.47 C ATOM 0 H ILE A 22 0.517 -9.385 -6.189 1.00 2.94 H new ATOM 0 HA ILE A 22 -2.026 -8.367 -6.958 1.00 2.62 H new ATOM 0 HB ILE A 22 0.785 -7.179 -7.197 1.00 2.18 H new ATOM 0 HG12 ILE A 22 -1.127 -6.517 -4.962 1.00 2.00 H new ATOM 0 HG13 ILE A 22 -0.303 -8.062 -4.888 1.00 2.00 H new ATOM 0 HG21 ILE A 22 -0.384 -4.997 -7.081 1.00 2.53 H new ATOM 0 HG22 ILE A 22 -0.904 -5.932 -8.503 1.00 2.53 H new ATOM 0 HG23 ILE A 22 -1.951 -5.840 -7.067 1.00 2.53 H new ATOM 0 HD11 ILE A 22 1.026 -6.305 -3.742 1.00 2.47 H new ATOM 0 HD12 ILE A 22 1.899 -6.917 -5.167 1.00 2.47 H new ATOM 0 HD13 ILE A 22 1.063 -5.348 -5.242 1.00 2.47 H new ATOM 331 N LYS A 23 -2.140 -8.457 -9.445 1.00 3.62 N ATOM 332 CA LYS A 23 -2.208 -8.479 -10.935 1.00 4.61 C ATOM 333 C LYS A 23 -2.095 -7.041 -11.466 1.00 5.00 C ATOM 334 O LYS A 23 -1.660 -6.821 -12.581 1.00 5.88 O ATOM 335 CB LYS A 23 -3.541 -9.090 -11.383 1.00 5.10 C ATOM 336 CG LYS A 23 -3.407 -9.610 -12.817 1.00 5.85 C ATOM 337 CD LYS A 23 -4.599 -10.511 -13.151 1.00 6.35 C ATOM 338 CE LYS A 23 -4.789 -10.563 -14.670 1.00 6.93 C ATOM 339 NZ LYS A 23 -5.959 -11.427 -14.999 1.00 7.72 N ATOM 0 H LYS A 23 -3.043 -8.457 -8.971 1.00 3.62 H new ATOM 0 HA LYS A 23 -1.389 -9.081 -11.329 1.00 4.61 H new ATOM 0 HB2 LYS A 23 -3.823 -9.903 -10.715 1.00 5.10 H new ATOM 0 HB3 LYS A 23 -4.333 -8.343 -11.328 1.00 5.10 H new ATOM 0 HG2 LYS A 23 -3.364 -8.774 -13.515 1.00 5.85 H new ATOM 0 HG3 LYS A 23 -2.476 -10.166 -12.927 1.00 5.85 H new ATOM 0 HD2 LYS A 23 -4.431 -11.515 -12.760 1.00 6.35 H new ATOM 0 HD3 LYS A 23 -5.502 -10.130 -12.674 1.00 6.35 H new ATOM 0 HE2 LYS A 23 -4.945 -9.558 -15.062 1.00 6.93 H new ATOM 0 HE3 LYS A 23 -3.890 -10.955 -15.146 1.00 6.93 H new ATOM 0 HZ1 LYS A 23 -6.086 -11.461 -16.031 1.00 7.72 H new ATOM 0 HZ2 LYS A 23 -5.793 -12.388 -14.639 1.00 7.72 H new ATOM 0 HZ3 LYS A 23 -6.815 -11.035 -14.557 1.00 7.72 H new ATOM 353 N GLU A 24 -2.478 -6.062 -10.671 1.00 4.51 N ATOM 354 CA GLU A 24 -2.390 -4.638 -11.124 1.00 5.13 C ATOM 355 C GLU A 24 -1.998 -3.750 -9.932 1.00 4.55 C ATOM 356 O GLU A 24 -2.814 -3.461 -9.077 1.00 4.65 O ATOM 357 CB GLU A 24 -3.751 -4.188 -11.673 1.00 5.78 C ATOM 358 CG GLU A 24 -3.890 -4.619 -13.137 1.00 6.35 C ATOM 359 CD GLU A 24 -2.987 -3.750 -14.019 1.00 7.36 C ATOM 360 OE1 GLU A 24 -3.411 -2.663 -14.378 1.00 7.77 O ATOM 361 OE2 GLU A 24 -1.888 -4.186 -14.321 1.00 7.92 O ATOM 0 H GLU A 24 -2.847 -6.192 -9.729 1.00 4.51 H new ATOM 0 HA GLU A 24 -1.638 -4.550 -11.908 1.00 5.13 H new ATOM 0 HB2 GLU A 24 -4.555 -4.623 -11.079 1.00 5.78 H new ATOM 0 HB3 GLU A 24 -3.845 -3.105 -11.593 1.00 5.78 H new ATOM 0 HG2 GLU A 24 -3.618 -5.669 -13.244 1.00 6.35 H new ATOM 0 HG3 GLU A 24 -4.928 -4.524 -13.457 1.00 6.35 H new ATOM 390 N ARG A 26 -1.188 -0.188 -8.762 1.00 4.14 N ATOM 391 CA ARG A 26 -1.117 1.241 -9.155 1.00 4.79 C ATOM 392 C ARG A 26 -1.166 2.128 -7.902 1.00 4.70 C ATOM 393 O ARG A 26 -2.053 2.000 -7.077 1.00 4.97 O ATOM 394 CB ARG A 26 -2.283 1.579 -10.076 1.00 5.59 C ATOM 395 CG ARG A 26 -1.832 1.477 -11.535 1.00 5.99 C ATOM 396 CD ARG A 26 -3.005 1.018 -12.404 1.00 6.35 C ATOM 397 NE ARG A 26 -2.493 0.192 -13.534 1.00 7.16 N ATOM 398 CZ ARG A 26 -2.660 0.592 -14.767 1.00 7.92 C ATOM 399 NH1 ARG A 26 -1.801 1.416 -15.309 1.00 8.52 N ATOM 400 NH2 ARG A 26 -3.687 0.169 -15.458 1.00 8.32 N ATOM 0 HA ARG A 26 -0.181 1.423 -9.683 1.00 4.79 H new ATOM 0 HB2 ARG A 26 -3.113 0.897 -9.893 1.00 5.59 H new ATOM 0 HB3 ARG A 26 -2.645 2.586 -9.866 1.00 5.59 H new ATOM 0 HG2 ARG A 26 -1.466 2.443 -11.881 1.00 5.99 H new ATOM 0 HG3 ARG A 26 -1.004 0.773 -11.622 1.00 5.99 H new ATOM 0 HD2 ARG A 26 -3.709 0.439 -11.807 1.00 6.35 H new ATOM 0 HD3 ARG A 26 -3.547 1.882 -12.788 1.00 6.35 H new ATOM 0 HE ARG A 26 -2.011 -0.687 -13.345 1.00 7.16 H new ATOM 0 HH11 ARG A 26 -1.001 1.746 -14.769 1.00 8.52 H new ATOM 0 HH12 ARG A 26 -1.931 1.728 -16.271 1.00 8.52 H new ATOM 0 HH21 ARG A 26 -4.357 -0.473 -15.035 1.00 8.32 H new ATOM 0 HH22 ARG A 26 -3.818 0.481 -16.420 1.00 8.32 H new ATOM 414 N VAL A 27 -0.216 3.020 -7.750 1.00 4.69 N ATOM 415 CA VAL A 27 -0.198 3.910 -6.552 1.00 4.83 C ATOM 416 C VAL A 27 -0.686 5.314 -6.935 1.00 4.79 C ATOM 417 O VAL A 27 -0.454 5.782 -8.036 1.00 5.45 O ATOM 418 CB VAL A 27 1.233 3.997 -6.003 1.00 5.66 C ATOM 419 CG1 VAL A 27 1.635 2.648 -5.400 1.00 6.10 C ATOM 420 CG2 VAL A 27 2.217 4.360 -7.123 1.00 6.04 C ATOM 0 H VAL A 27 0.549 3.168 -8.408 1.00 4.69 H new ATOM 0 HA VAL A 27 -0.859 3.498 -5.789 1.00 4.83 H new ATOM 0 HB VAL A 27 1.264 4.771 -5.237 1.00 5.66 H new ATOM 0 HG11 VAL A 27 2.651 2.712 -5.011 1.00 6.10 H new ATOM 0 HG12 VAL A 27 0.952 2.393 -4.590 1.00 6.10 H new ATOM 0 HG13 VAL A 27 1.589 1.877 -6.169 1.00 6.10 H new ATOM 0 HG21 VAL A 27 3.227 4.417 -6.716 1.00 6.04 H new ATOM 0 HG22 VAL A 27 2.182 3.596 -7.900 1.00 6.04 H new ATOM 0 HG23 VAL A 27 1.943 5.325 -7.550 1.00 6.04 H new ATOM 430 N ILE A 28 -1.347 5.997 -6.027 1.00 4.28 N ATOM 431 CA ILE A 28 -1.834 7.376 -6.327 1.00 4.40 C ATOM 432 C ILE A 28 -0.833 8.380 -5.751 1.00 4.70 C ATOM 433 O ILE A 28 -0.346 8.212 -4.648 1.00 5.01 O ATOM 434 CB ILE A 28 -3.215 7.600 -5.690 1.00 4.45 C ATOM 435 CG1 ILE A 28 -4.225 6.614 -6.290 1.00 4.94 C ATOM 436 CG2 ILE A 28 -3.685 9.033 -5.966 1.00 4.49 C ATOM 437 CD1 ILE A 28 -5.523 6.650 -5.477 1.00 5.05 C ATOM 0 H ILE A 28 -1.568 5.655 -5.092 1.00 4.28 H new ATOM 0 HA ILE A 28 -1.923 7.509 -7.405 1.00 4.40 H new ATOM 0 HB ILE A 28 -3.142 7.441 -4.614 1.00 4.45 H new ATOM 0 HG12 ILE A 28 -4.428 6.873 -7.329 1.00 4.94 H new ATOM 0 HG13 ILE A 28 -3.810 5.606 -6.287 1.00 4.94 H new ATOM 0 HG21 ILE A 28 -4.664 9.188 -5.513 1.00 4.49 H new ATOM 0 HG22 ILE A 28 -2.972 9.738 -5.539 1.00 4.49 H new ATOM 0 HG23 ILE A 28 -3.754 9.193 -7.042 1.00 4.49 H new ATOM 0 HD11 ILE A 28 -6.240 5.949 -5.905 1.00 5.05 H new ATOM 0 HD12 ILE A 28 -5.314 6.370 -4.445 1.00 5.05 H new ATOM 0 HD13 ILE A 28 -5.941 7.657 -5.503 1.00 5.05 H new ATOM 449 N GLU A 29 -0.518 9.416 -6.488 1.00 5.08 N ATOM 450 CA GLU A 29 0.459 10.430 -5.986 1.00 5.75 C ATOM 451 C GLU A 29 -0.208 11.318 -4.927 1.00 5.30 C ATOM 452 O GLU A 29 -1.354 11.119 -4.567 1.00 4.95 O ATOM 453 CB GLU A 29 0.938 11.295 -7.157 1.00 6.63 C ATOM 454 CG GLU A 29 2.124 10.614 -7.850 1.00 7.40 C ATOM 455 CD GLU A 29 1.628 9.433 -8.691 1.00 8.35 C ATOM 456 OE1 GLU A 29 1.094 9.674 -9.760 1.00 9.09 O ATOM 457 OE2 GLU A 29 1.789 8.307 -8.250 1.00 8.53 O ATOM 0 H GLU A 29 -0.896 9.603 -7.417 1.00 5.08 H new ATOM 0 HA GLU A 29 1.311 9.920 -5.536 1.00 5.75 H new ATOM 0 HB2 GLU A 29 0.125 11.444 -7.868 1.00 6.63 H new ATOM 0 HB3 GLU A 29 1.232 12.281 -6.797 1.00 6.63 H new ATOM 0 HG2 GLU A 29 2.646 11.330 -8.485 1.00 7.40 H new ATOM 0 HG3 GLU A 29 2.841 10.266 -7.106 1.00 7.40 H new ATOM 464 N SER A 30 0.507 12.293 -4.423 1.00 5.67 N ATOM 465 CA SER A 30 -0.071 13.199 -3.387 1.00 5.68 C ATOM 466 C SER A 30 -0.401 14.559 -4.009 1.00 6.20 C ATOM 467 O SER A 30 0.135 14.933 -5.037 1.00 6.77 O ATOM 468 CB SER A 30 0.931 13.389 -2.245 1.00 6.35 C ATOM 469 OG SER A 30 2.260 13.273 -2.742 1.00 7.18 O ATOM 0 H SER A 30 1.470 12.500 -4.687 1.00 5.67 H new ATOM 0 HA SER A 30 -0.984 12.751 -2.995 1.00 5.68 H new ATOM 0 HB2 SER A 30 0.790 14.367 -1.785 1.00 6.35 H new ATOM 0 HB3 SER A 30 0.757 12.643 -1.469 1.00 6.35 H new ATOM 0 HG SER A 30 2.896 13.397 -2.007 1.00 7.18 H new ATOM 475 N GLY A 31 -1.285 15.296 -3.387 1.00 6.36 N ATOM 476 CA GLY A 31 -1.674 16.637 -3.923 1.00 7.19 C ATOM 477 C GLY A 31 -2.777 17.233 -3.038 1.00 7.66 C ATOM 478 O GLY A 31 -2.841 16.938 -1.858 1.00 7.75 O ATOM 0 H GLY A 31 -1.758 15.025 -2.525 1.00 6.36 H new ATOM 0 HA2 GLY A 31 -0.809 17.299 -3.942 1.00 7.19 H new ATOM 0 HA3 GLY A 31 -2.026 16.543 -4.950 1.00 7.19 H new ATOM 482 N PRO A 32 -3.635 18.032 -3.635 1.00 8.17 N ATOM 483 CA PRO A 32 -4.769 18.650 -2.917 1.00 8.85 C ATOM 484 C PRO A 32 -5.836 17.580 -2.652 1.00 8.11 C ATOM 485 O PRO A 32 -6.467 17.558 -1.612 1.00 8.52 O ATOM 486 CB PRO A 32 -5.266 19.730 -3.884 1.00 9.69 C ATOM 487 CG PRO A 32 -4.773 19.315 -5.291 1.00 9.20 C ATOM 488 CD PRO A 32 -3.563 18.386 -5.072 1.00 8.39 C ATOM 0 HA PRO A 32 -4.510 19.072 -1.946 1.00 8.85 H new ATOM 0 HB2 PRO A 32 -6.353 19.803 -3.859 1.00 9.69 H new ATOM 0 HB3 PRO A 32 -4.874 20.709 -3.608 1.00 9.69 H new ATOM 0 HG2 PRO A 32 -5.561 18.803 -5.843 1.00 9.20 H new ATOM 0 HG3 PRO A 32 -4.490 20.190 -5.877 1.00 9.20 H new ATOM 0 HD2 PRO A 32 -3.621 17.500 -5.704 1.00 8.39 H new ATOM 0 HD3 PRO A 32 -2.626 18.888 -5.312 1.00 8.39 H new ATOM 496 N HIS A 33 -6.009 16.681 -3.591 1.00 7.21 N ATOM 497 CA HIS A 33 -6.994 15.564 -3.442 1.00 6.64 C ATOM 498 C HIS A 33 -6.672 14.752 -2.174 1.00 5.94 C ATOM 499 O HIS A 33 -7.558 14.275 -1.491 1.00 6.05 O ATOM 500 CB HIS A 33 -6.904 14.642 -4.675 1.00 6.27 C ATOM 501 CG HIS A 33 -5.481 14.159 -4.856 1.00 5.79 C ATOM 502 ND1 HIS A 33 -4.513 14.924 -5.491 1.00 6.54 N ATOM 503 CD2 HIS A 33 -4.840 13.014 -4.449 1.00 4.91 C ATOM 504 CE1 HIS A 33 -3.355 14.246 -5.436 1.00 6.20 C ATOM 505 NE2 HIS A 33 -3.498 13.073 -4.815 1.00 5.23 N ATOM 0 H HIS A 33 -5.497 16.675 -4.473 1.00 7.21 H new ATOM 0 HA HIS A 33 -8.000 15.976 -3.360 1.00 6.64 H new ATOM 0 HB2 HIS A 33 -7.573 13.790 -4.552 1.00 6.27 H new ATOM 0 HB3 HIS A 33 -7.231 15.179 -5.566 1.00 6.27 H new ATOM 0 HD2 HIS A 33 -5.306 12.193 -3.925 1.00 4.91 H new ATOM 0 HE1 HIS A 33 -2.422 14.606 -5.844 1.00 6.20 H new ATOM 0 HE2 HIS A 33 -2.778 12.370 -4.645 1.00 5.23 H new ATOM 513 N CYS A 34 -5.406 14.606 -1.856 1.00 5.51 N ATOM 514 CA CYS A 34 -5.004 13.845 -0.643 1.00 5.12 C ATOM 515 C CYS A 34 -3.560 14.206 -0.281 1.00 5.54 C ATOM 516 O CYS A 34 -2.651 14.027 -1.071 1.00 5.84 O ATOM 517 CB CYS A 34 -5.112 12.338 -0.904 1.00 4.12 C ATOM 518 SG CYS A 34 -5.747 11.516 0.577 1.00 4.37 S ATOM 0 H CYS A 34 -4.630 14.989 -2.396 1.00 5.51 H new ATOM 0 HA CYS A 34 -5.667 14.104 0.182 1.00 5.12 H new ATOM 0 HB2 CYS A 34 -5.774 12.151 -1.749 1.00 4.12 H new ATOM 0 HB3 CYS A 34 -4.135 11.932 -1.168 1.00 4.12 H new ATOM 0 HG CYS A 34 -5.842 10.238 0.357 1.00 4.37 H new ATOM 523 N ALA A 35 -3.348 14.719 0.906 1.00 5.90 N ATOM 524 CA ALA A 35 -1.967 15.105 1.331 1.00 6.66 C ATOM 525 C ALA A 35 -1.091 13.854 1.472 1.00 6.33 C ATOM 526 O ALA A 35 0.059 13.848 1.077 1.00 6.77 O ATOM 527 CB ALA A 35 -2.032 15.837 2.675 1.00 7.59 C ATOM 0 H ALA A 35 -4.075 14.888 1.601 1.00 5.90 H new ATOM 0 HA ALA A 35 -1.533 15.761 0.577 1.00 6.66 H new ATOM 0 HB1 ALA A 35 -1.026 16.118 2.985 1.00 7.59 H new ATOM 0 HB2 ALA A 35 -2.644 16.733 2.572 1.00 7.59 H new ATOM 0 HB3 ALA A 35 -2.473 15.181 3.426 1.00 7.59 H new ATOM 533 N ASN A 36 -1.628 12.800 2.036 1.00 5.85 N ATOM 534 CA ASN A 36 -0.833 11.547 2.214 1.00 5.88 C ATOM 535 C ASN A 36 -0.905 10.695 0.942 1.00 5.34 C ATOM 536 O ASN A 36 -1.957 10.535 0.349 1.00 5.26 O ATOM 537 CB ASN A 36 -1.401 10.747 3.391 1.00 6.50 C ATOM 538 CG ASN A 36 -0.701 11.166 4.687 1.00 7.27 C ATOM 539 OD1 ASN A 36 -0.771 12.312 5.086 1.00 7.78 O ATOM 540 ND2 ASN A 36 -0.028 10.278 5.370 1.00 7.61 N ATOM 0 H ASN A 36 -2.587 12.754 2.382 1.00 5.85 H new ATOM 0 HA ASN A 36 0.206 11.809 2.412 1.00 5.88 H new ATOM 0 HB2 ASN A 36 -2.474 10.918 3.475 1.00 6.50 H new ATOM 0 HB3 ASN A 36 -1.260 9.680 3.219 1.00 6.50 H new ATOM 0 HD21 ASN A 36 0.438 10.547 6.237 1.00 7.61 H new ATOM 0 HD22 ASN A 36 0.032 9.316 5.036 1.00 7.61 H new ATOM 547 N THR A 37 0.208 10.135 0.531 1.00 5.30 N ATOM 548 CA THR A 37 0.223 9.274 -0.692 1.00 5.18 C ATOM 549 C THR A 37 -0.411 7.918 -0.347 1.00 4.58 C ATOM 550 O THR A 37 -0.370 7.486 0.792 1.00 4.95 O ATOM 551 CB THR A 37 1.673 9.070 -1.159 1.00 5.98 C ATOM 552 OG1 THR A 37 2.387 10.294 -1.042 1.00 6.76 O ATOM 553 CG2 THR A 37 1.689 8.613 -2.618 1.00 6.31 C ATOM 0 H THR A 37 1.111 10.239 0.994 1.00 5.30 H new ATOM 0 HA THR A 37 -0.342 9.751 -1.493 1.00 5.18 H new ATOM 0 HB THR A 37 2.145 8.309 -0.537 1.00 5.98 H new ATOM 0 HG1 THR A 37 3.312 10.163 -1.338 1.00 6.76 H new ATOM 0 HG21 THR A 37 2.719 8.470 -2.943 1.00 6.31 H new ATOM 0 HG22 THR A 37 1.146 7.673 -2.711 1.00 6.31 H new ATOM 0 HG23 THR A 37 1.213 9.370 -3.242 1.00 6.31 H new ATOM 561 N GLU A 38 -1.003 7.248 -1.307 1.00 3.94 N ATOM 562 CA GLU A 38 -1.643 5.930 -1.009 1.00 3.67 C ATOM 563 C GLU A 38 -1.335 4.926 -2.121 1.00 2.99 C ATOM 564 O GLU A 38 -1.267 5.274 -3.286 1.00 3.33 O ATOM 565 CB GLU A 38 -3.160 6.112 -0.894 1.00 4.35 C ATOM 566 CG GLU A 38 -3.707 5.180 0.191 1.00 4.96 C ATOM 567 CD GLU A 38 -3.581 5.857 1.559 1.00 5.76 C ATOM 568 OE1 GLU A 38 -2.541 5.704 2.182 1.00 6.28 O ATOM 569 OE2 GLU A 38 -4.525 6.515 1.962 1.00 6.10 O ATOM 0 H GLU A 38 -1.070 7.555 -2.277 1.00 3.94 H new ATOM 0 HA GLU A 38 -1.244 5.550 -0.068 1.00 3.67 H new ATOM 0 HB2 GLU A 38 -3.395 7.148 -0.650 1.00 4.35 H new ATOM 0 HB3 GLU A 38 -3.636 5.893 -1.850 1.00 4.35 H new ATOM 0 HG2 GLU A 38 -4.751 4.940 -0.013 1.00 4.96 H new ATOM 0 HG3 GLU A 38 -3.157 4.239 0.187 1.00 4.96 H new ATOM 576 N ILE A 39 -1.157 3.678 -1.763 1.00 2.48 N ATOM 577 CA ILE A 39 -0.862 2.630 -2.783 1.00 2.38 C ATOM 578 C ILE A 39 -2.148 1.838 -3.066 1.00 2.16 C ATOM 579 O ILE A 39 -3.048 1.803 -2.252 1.00 2.22 O ATOM 580 CB ILE A 39 0.226 1.696 -2.225 1.00 2.57 C ATOM 581 CG1 ILE A 39 1.569 2.439 -2.192 1.00 2.79 C ATOM 582 CG2 ILE A 39 0.363 0.443 -3.099 1.00 3.44 C ATOM 583 CD1 ILE A 39 1.904 2.843 -0.753 1.00 2.94 C ATOM 0 H ILE A 39 -1.204 3.341 -0.802 1.00 2.48 H new ATOM 0 HA ILE A 39 -0.510 3.082 -3.710 1.00 2.38 H new ATOM 0 HB ILE A 39 -0.058 1.393 -1.217 1.00 2.57 H new ATOM 0 HG12 ILE A 39 2.357 1.802 -2.593 1.00 2.79 H new ATOM 0 HG13 ILE A 39 1.521 3.324 -2.826 1.00 2.79 H new ATOM 0 HG21 ILE A 39 1.137 -0.205 -2.688 1.00 3.44 H new ATOM 0 HG22 ILE A 39 -0.586 -0.093 -3.118 1.00 3.44 H new ATOM 0 HG23 ILE A 39 0.635 0.735 -4.113 1.00 3.44 H new ATOM 0 HD11 ILE A 39 2.858 3.370 -0.736 1.00 2.94 H new ATOM 0 HD12 ILE A 39 1.122 3.496 -0.367 1.00 2.94 H new ATOM 0 HD13 ILE A 39 1.971 1.951 -0.131 1.00 2.94 H new ATOM 595 N ILE A 40 -2.239 1.201 -4.210 1.00 2.34 N ATOM 596 CA ILE A 40 -3.460 0.395 -4.530 1.00 2.36 C ATOM 597 C ILE A 40 -3.050 -0.804 -5.385 1.00 2.37 C ATOM 598 O ILE A 40 -2.379 -0.663 -6.389 1.00 3.02 O ATOM 599 CB ILE A 40 -4.495 1.230 -5.298 1.00 3.14 C ATOM 600 CG1 ILE A 40 -4.820 2.508 -4.518 1.00 3.44 C ATOM 601 CG2 ILE A 40 -5.773 0.401 -5.470 1.00 3.70 C ATOM 602 CD1 ILE A 40 -5.598 3.475 -5.414 1.00 4.01 C ATOM 0 H ILE A 40 -1.521 1.205 -4.935 1.00 2.34 H new ATOM 0 HA ILE A 40 -3.913 0.066 -3.595 1.00 2.36 H new ATOM 0 HB ILE A 40 -4.091 1.502 -6.273 1.00 3.14 H new ATOM 0 HG12 ILE A 40 -5.407 2.266 -3.632 1.00 3.44 H new ATOM 0 HG13 ILE A 40 -3.900 2.978 -4.172 1.00 3.44 H new ATOM 0 HG21 ILE A 40 -6.515 0.985 -6.014 1.00 3.70 H new ATOM 0 HG22 ILE A 40 -5.545 -0.507 -6.028 1.00 3.70 H new ATOM 0 HG23 ILE A 40 -6.169 0.135 -4.490 1.00 3.70 H new ATOM 0 HD11 ILE A 40 -5.828 4.383 -4.856 1.00 4.01 H new ATOM 0 HD12 ILE A 40 -4.995 3.728 -6.286 1.00 4.01 H new ATOM 0 HD13 ILE A 40 -6.526 3.004 -5.738 1.00 4.01 H new ATOM 614 N VAL A 41 -3.448 -1.980 -4.989 1.00 2.04 N ATOM 615 CA VAL A 41 -3.100 -3.200 -5.753 1.00 2.10 C ATOM 616 C VAL A 41 -4.382 -3.992 -6.046 1.00 2.33 C ATOM 617 O VAL A 41 -5.411 -3.771 -5.434 1.00 2.79 O ATOM 618 CB VAL A 41 -2.132 -4.051 -4.926 1.00 2.21 C ATOM 619 CG1 VAL A 41 -0.827 -3.282 -4.711 1.00 2.87 C ATOM 620 CG2 VAL A 41 -2.745 -4.396 -3.564 1.00 3.20 C ATOM 0 H VAL A 41 -4.009 -2.145 -4.153 1.00 2.04 H new ATOM 0 HA VAL A 41 -2.623 -2.930 -6.695 1.00 2.10 H new ATOM 0 HB VAL A 41 -1.933 -4.975 -5.468 1.00 2.21 H new ATOM 0 HG11 VAL A 41 -0.140 -3.889 -4.122 1.00 2.87 H new ATOM 0 HG12 VAL A 41 -0.375 -3.055 -5.677 1.00 2.87 H new ATOM 0 HG13 VAL A 41 -1.035 -2.353 -4.181 1.00 2.87 H new ATOM 0 HG21 VAL A 41 -2.042 -5.001 -2.991 1.00 3.20 H new ATOM 0 HG22 VAL A 41 -2.961 -3.477 -3.019 1.00 3.20 H new ATOM 0 HG23 VAL A 41 -3.669 -4.956 -3.712 1.00 3.20 H new ATOM 630 N LYS A 42 -4.327 -4.908 -6.977 1.00 2.44 N ATOM 631 CA LYS A 42 -5.535 -5.714 -7.315 1.00 2.97 C ATOM 632 C LYS A 42 -5.157 -7.200 -7.374 1.00 2.77 C ATOM 633 O LYS A 42 -4.917 -7.751 -8.434 1.00 2.98 O ATOM 634 CB LYS A 42 -6.092 -5.259 -8.671 1.00 3.77 C ATOM 635 CG LYS A 42 -7.399 -4.491 -8.457 1.00 4.68 C ATOM 636 CD LYS A 42 -7.697 -3.632 -9.689 1.00 5.42 C ATOM 637 CE LYS A 42 -8.604 -4.405 -10.650 1.00 5.72 C ATOM 638 NZ LYS A 42 -8.635 -3.716 -11.972 1.00 6.76 N ATOM 0 H LYS A 42 -3.493 -5.133 -7.520 1.00 2.44 H new ATOM 0 HA LYS A 42 -6.298 -5.569 -6.550 1.00 2.97 H new ATOM 0 HB2 LYS A 42 -5.365 -4.626 -9.180 1.00 3.77 H new ATOM 0 HB3 LYS A 42 -6.267 -6.123 -9.312 1.00 3.77 H new ATOM 0 HG2 LYS A 42 -8.218 -5.189 -8.281 1.00 4.68 H new ATOM 0 HG3 LYS A 42 -7.321 -3.860 -7.571 1.00 4.68 H new ATOM 0 HD2 LYS A 42 -8.179 -2.702 -9.388 1.00 5.42 H new ATOM 0 HD3 LYS A 42 -6.767 -3.362 -10.189 1.00 5.42 H new ATOM 0 HE2 LYS A 42 -8.239 -5.425 -10.769 1.00 5.72 H new ATOM 0 HE3 LYS A 42 -9.612 -4.472 -10.240 1.00 5.72 H new ATOM 0 HZ1 LYS A 42 -9.252 -4.242 -12.623 1.00 6.76 H new ATOM 0 HZ2 LYS A 42 -9.002 -2.751 -11.852 1.00 6.76 H new ATOM 0 HZ3 LYS A 42 -7.673 -3.674 -12.364 1.00 6.76 H new ATOM 652 N LEU A 43 -5.101 -7.842 -6.227 1.00 3.01 N ATOM 653 CA LEU A 43 -4.744 -9.294 -6.152 1.00 3.31 C ATOM 654 C LEU A 43 -5.474 -10.096 -7.234 1.00 3.92 C ATOM 655 O LEU A 43 -6.635 -9.855 -7.533 1.00 4.54 O ATOM 656 CB LEU A 43 -5.156 -9.835 -4.787 1.00 4.01 C ATOM 657 CG LEU A 43 -4.155 -9.383 -3.719 1.00 3.77 C ATOM 658 CD1 LEU A 43 -4.712 -9.696 -2.329 1.00 4.46 C ATOM 659 CD2 LEU A 43 -2.827 -10.124 -3.914 1.00 3.91 C ATOM 0 H LEU A 43 -5.292 -7.409 -5.323 1.00 3.01 H new ATOM 0 HA LEU A 43 -3.669 -9.394 -6.303 1.00 3.31 H new ATOM 0 HB2 LEU A 43 -6.155 -9.481 -4.533 1.00 4.01 H new ATOM 0 HB3 LEU A 43 -5.201 -10.924 -4.817 1.00 4.01 H new ATOM 0 HG LEU A 43 -3.990 -8.310 -3.811 1.00 3.77 H new ATOM 0 HD11 LEU A 43 -3.999 -9.374 -1.570 1.00 4.46 H new ATOM 0 HD12 LEU A 43 -5.655 -9.168 -2.188 1.00 4.46 H new ATOM 0 HD13 LEU A 43 -4.879 -10.769 -2.237 1.00 4.46 H new ATOM 0 HD21 LEU A 43 -2.115 -9.802 -3.154 1.00 3.91 H new ATOM 0 HD22 LEU A 43 -2.993 -11.198 -3.824 1.00 3.91 H new ATOM 0 HD23 LEU A 43 -2.427 -9.900 -4.903 1.00 3.91 H new ATOM 671 N SER A 44 -4.786 -11.056 -7.806 1.00 3.99 N ATOM 672 CA SER A 44 -5.371 -11.919 -8.878 1.00 4.72 C ATOM 673 C SER A 44 -6.658 -12.612 -8.401 1.00 5.55 C ATOM 674 O SER A 44 -7.467 -13.034 -9.208 1.00 6.08 O ATOM 675 CB SER A 44 -4.348 -12.983 -9.286 1.00 4.98 C ATOM 676 OG SER A 44 -3.365 -12.391 -10.125 1.00 5.08 O ATOM 0 H SER A 44 -3.820 -11.281 -7.567 1.00 3.99 H new ATOM 0 HA SER A 44 -5.619 -11.284 -9.728 1.00 4.72 H new ATOM 0 HB2 SER A 44 -3.878 -13.410 -8.400 1.00 4.98 H new ATOM 0 HB3 SER A 44 -4.845 -13.800 -9.809 1.00 4.98 H new ATOM 0 HG SER A 44 -2.705 -11.920 -9.574 1.00 5.08 H new ATOM 682 N ASP A 45 -6.863 -12.734 -7.107 1.00 5.91 N ATOM 683 CA ASP A 45 -8.097 -13.395 -6.596 1.00 7.02 C ATOM 684 C ASP A 45 -9.282 -12.406 -6.600 1.00 7.25 C ATOM 685 O ASP A 45 -10.250 -12.594 -5.886 1.00 8.19 O ATOM 686 CB ASP A 45 -7.849 -13.889 -5.165 1.00 7.64 C ATOM 687 CG ASP A 45 -6.913 -15.101 -5.192 1.00 8.01 C ATOM 688 OD1 ASP A 45 -5.717 -14.902 -5.324 1.00 8.63 O ATOM 689 OD2 ASP A 45 -7.409 -16.210 -5.077 1.00 7.89 O ATOM 0 H ASP A 45 -6.223 -12.401 -6.386 1.00 5.91 H new ATOM 0 HA ASP A 45 -8.342 -14.236 -7.244 1.00 7.02 H new ATOM 0 HB2 ASP A 45 -7.410 -13.091 -4.566 1.00 7.64 H new ATOM 0 HB3 ASP A 45 -8.794 -14.158 -4.694 1.00 7.64 H new ATOM 694 N GLY A 46 -9.218 -11.355 -7.396 1.00 6.57 N ATOM 695 CA GLY A 46 -10.333 -10.365 -7.438 1.00 7.07 C ATOM 696 C GLY A 46 -10.405 -9.606 -6.110 1.00 6.74 C ATOM 697 O GLY A 46 -11.472 -9.223 -5.670 1.00 7.17 O ATOM 0 H GLY A 46 -8.436 -11.147 -8.017 1.00 6.57 H new ATOM 0 HA2 GLY A 46 -10.179 -9.665 -8.259 1.00 7.07 H new ATOM 0 HA3 GLY A 46 -11.277 -10.875 -7.627 1.00 7.07 H new ATOM 701 N ARG A 47 -9.281 -9.393 -5.464 1.00 6.21 N ATOM 702 CA ARG A 47 -9.293 -8.669 -4.161 1.00 6.07 C ATOM 703 C ARG A 47 -8.611 -7.309 -4.325 1.00 5.32 C ATOM 704 O ARG A 47 -7.542 -7.216 -4.884 1.00 5.06 O ATOM 705 CB ARG A 47 -8.529 -9.504 -3.133 1.00 6.43 C ATOM 706 CG ARG A 47 -8.948 -9.109 -1.714 1.00 7.27 C ATOM 707 CD ARG A 47 -9.104 -10.373 -0.867 1.00 7.96 C ATOM 708 NE ARG A 47 -9.281 -10.000 0.566 1.00 8.82 N ATOM 709 CZ ARG A 47 -8.525 -10.547 1.484 1.00 9.62 C ATOM 710 NH1 ARG A 47 -8.676 -11.811 1.790 1.00 10.10 N ATOM 711 NH2 ARG A 47 -7.622 -9.828 2.099 1.00 10.15 N ATOM 0 H ARG A 47 -8.360 -9.691 -5.786 1.00 6.21 H new ATOM 0 HA ARG A 47 -10.320 -8.515 -3.828 1.00 6.07 H new ATOM 0 HB2 ARG A 47 -8.725 -10.564 -3.296 1.00 6.43 H new ATOM 0 HB3 ARG A 47 -7.456 -9.356 -3.258 1.00 6.43 H new ATOM 0 HG2 ARG A 47 -8.201 -8.450 -1.271 1.00 7.27 H new ATOM 0 HG3 ARG A 47 -9.887 -8.556 -1.740 1.00 7.27 H new ATOM 0 HD2 ARG A 47 -9.963 -10.949 -1.211 1.00 7.96 H new ATOM 0 HD3 ARG A 47 -8.226 -11.009 -0.981 1.00 7.96 H new ATOM 0 HE ARG A 47 -9.992 -9.318 0.831 1.00 8.82 H new ATOM 0 HH11 ARG A 47 -9.383 -12.370 1.313 1.00 10.10 H new ATOM 0 HH12 ARG A 47 -8.086 -12.236 2.505 1.00 10.10 H new ATOM 0 HH21 ARG A 47 -7.508 -8.842 1.863 1.00 10.15 H new ATOM 0 HH22 ARG A 47 -7.032 -10.253 2.815 1.00 10.15 H new ATOM 725 N GLU A 48 -9.213 -6.255 -3.835 1.00 5.24 N ATOM 726 CA GLU A 48 -8.577 -4.907 -3.957 1.00 4.73 C ATOM 727 C GLU A 48 -8.063 -4.483 -2.580 1.00 4.69 C ATOM 728 O GLU A 48 -8.819 -4.398 -1.628 1.00 5.44 O ATOM 729 CB GLU A 48 -9.598 -3.886 -4.468 1.00 5.60 C ATOM 730 CG GLU A 48 -8.872 -2.804 -5.275 1.00 5.76 C ATOM 731 CD GLU A 48 -9.844 -1.670 -5.614 1.00 6.79 C ATOM 732 OE1 GLU A 48 -10.021 -0.797 -4.781 1.00 7.44 O ATOM 733 OE2 GLU A 48 -10.390 -1.693 -6.704 1.00 7.12 O ATOM 0 H GLU A 48 -10.114 -6.269 -3.357 1.00 5.24 H new ATOM 0 HA GLU A 48 -7.750 -4.953 -4.666 1.00 4.73 H new ATOM 0 HB2 GLU A 48 -10.344 -4.381 -5.090 1.00 5.60 H new ATOM 0 HB3 GLU A 48 -10.130 -3.435 -3.630 1.00 5.60 H new ATOM 0 HG2 GLU A 48 -8.030 -2.415 -4.703 1.00 5.76 H new ATOM 0 HG3 GLU A 48 -8.465 -3.232 -6.191 1.00 5.76 H new ATOM 740 N LEU A 49 -6.782 -4.230 -2.461 1.00 4.08 N ATOM 741 CA LEU A 49 -6.222 -3.825 -1.135 1.00 4.35 C ATOM 742 C LEU A 49 -5.275 -2.640 -1.306 1.00 3.99 C ATOM 743 O LEU A 49 -4.264 -2.738 -1.965 1.00 3.87 O ATOM 744 CB LEU A 49 -5.426 -4.983 -0.531 1.00 4.67 C ATOM 745 CG LEU A 49 -6.153 -5.552 0.688 1.00 4.92 C ATOM 746 CD1 LEU A 49 -7.074 -6.693 0.256 1.00 5.51 C ATOM 747 CD2 LEU A 49 -5.118 -6.089 1.680 1.00 4.69 C ATOM 0 H LEU A 49 -6.104 -4.286 -3.221 1.00 4.08 H new ATOM 0 HA LEU A 49 -7.051 -3.553 -0.482 1.00 4.35 H new ATOM 0 HB2 LEU A 49 -5.287 -5.765 -1.277 1.00 4.67 H new ATOM 0 HB3 LEU A 49 -4.433 -4.638 -0.242 1.00 4.67 H new ATOM 0 HG LEU A 49 -6.747 -4.767 1.155 1.00 4.92 H new ATOM 0 HD11 LEU A 49 -7.589 -7.095 1.128 1.00 5.51 H new ATOM 0 HD12 LEU A 49 -7.807 -6.318 -0.458 1.00 5.51 H new ATOM 0 HD13 LEU A 49 -6.483 -7.481 -0.211 1.00 5.51 H new ATOM 0 HD21 LEU A 49 -5.628 -6.497 2.553 1.00 4.69 H new ATOM 0 HD22 LEU A 49 -4.530 -6.874 1.204 1.00 4.69 H new ATOM 0 HD23 LEU A 49 -4.458 -5.279 1.991 1.00 4.69 H new ATOM 759 N CYS A 50 -5.567 -1.538 -0.678 1.00 3.99 N ATOM 760 CA CYS A 50 -4.657 -0.366 -0.774 1.00 3.63 C ATOM 761 C CYS A 50 -3.587 -0.529 0.296 1.00 3.49 C ATOM 762 O CYS A 50 -3.862 -0.975 1.392 1.00 4.14 O ATOM 763 CB CYS A 50 -5.418 0.922 -0.543 1.00 3.72 C ATOM 764 SG CYS A 50 -7.033 0.850 -1.366 1.00 4.64 S ATOM 0 H CYS A 50 -6.397 -1.398 -0.102 1.00 3.99 H new ATOM 0 HA CYS A 50 -4.212 -0.318 -1.768 1.00 3.63 H new ATOM 0 HB2 CYS A 50 -5.553 1.087 0.526 1.00 3.72 H new ATOM 0 HB3 CYS A 50 -4.844 1.766 -0.925 1.00 3.72 H new ATOM 769 N LEU A 51 -2.368 -0.211 -0.021 1.00 2.91 N ATOM 770 CA LEU A 51 -1.271 -0.390 0.959 1.00 2.96 C ATOM 771 C LEU A 51 -0.941 0.914 1.676 1.00 3.35 C ATOM 772 O LEU A 51 -1.164 2.005 1.176 1.00 3.56 O ATOM 773 CB LEU A 51 -0.025 -0.895 0.246 1.00 2.71 C ATOM 774 CG LEU A 51 -0.332 -2.164 -0.569 1.00 2.56 C ATOM 775 CD1 LEU A 51 0.948 -2.978 -0.716 1.00 2.98 C ATOM 776 CD2 LEU A 51 -1.381 -3.032 0.141 1.00 2.61 C ATOM 0 H LEU A 51 -2.083 0.168 -0.924 1.00 2.91 H new ATOM 0 HA LEU A 51 -1.603 -1.116 1.702 1.00 2.96 H new ATOM 0 HB2 LEU A 51 0.360 -0.118 -0.415 1.00 2.71 H new ATOM 0 HB3 LEU A 51 0.755 -1.108 0.977 1.00 2.71 H new ATOM 0 HG LEU A 51 -0.719 -1.865 -1.543 1.00 2.56 H new ATOM 0 HD11 LEU A 51 0.741 -3.880 -1.292 1.00 2.98 H new ATOM 0 HD12 LEU A 51 1.701 -2.382 -1.232 1.00 2.98 H new ATOM 0 HD13 LEU A 51 1.318 -3.255 0.271 1.00 2.98 H new ATOM 0 HD21 LEU A 51 -1.580 -3.922 -0.455 1.00 2.61 H new ATOM 0 HD22 LEU A 51 -1.006 -3.328 1.121 1.00 2.61 H new ATOM 0 HD23 LEU A 51 -2.303 -2.463 0.262 1.00 2.61 H new ATOM 788 N ASP A 52 -0.386 0.775 2.851 1.00 3.84 N ATOM 789 CA ASP A 52 0.005 1.949 3.674 1.00 4.35 C ATOM 790 C ASP A 52 1.517 2.182 3.522 1.00 4.47 C ATOM 791 O ASP A 52 2.312 1.332 3.890 1.00 4.73 O ATOM 792 CB ASP A 52 -0.325 1.651 5.146 1.00 4.93 C ATOM 793 CG ASP A 52 -0.444 2.955 5.952 1.00 5.39 C ATOM 794 OD1 ASP A 52 0.277 3.894 5.655 1.00 5.96 O ATOM 795 OD2 ASP A 52 -1.253 2.985 6.862 1.00 5.40 O ATOM 0 H ASP A 52 -0.184 -0.127 3.282 1.00 3.84 H new ATOM 0 HA ASP A 52 -0.535 2.838 3.349 1.00 4.35 H new ATOM 0 HB2 ASP A 52 -1.259 1.093 5.208 1.00 4.93 H new ATOM 0 HB3 ASP A 52 0.453 1.021 5.578 1.00 4.93 H new ATOM 800 N PRO A 53 1.876 3.331 2.992 1.00 4.54 N ATOM 801 CA PRO A 53 3.293 3.694 2.780 1.00 4.96 C ATOM 802 C PRO A 53 4.023 3.940 4.112 1.00 5.21 C ATOM 803 O PRO A 53 5.227 4.119 4.132 1.00 5.67 O ATOM 804 CB PRO A 53 3.218 4.964 1.921 1.00 5.26 C ATOM 805 CG PRO A 53 1.808 5.555 2.141 1.00 5.04 C ATOM 806 CD PRO A 53 0.914 4.382 2.581 1.00 4.55 C ATOM 0 HA PRO A 53 3.864 2.900 2.299 1.00 4.96 H new ATOM 0 HB2 PRO A 53 3.988 5.677 2.214 1.00 5.26 H new ATOM 0 HB3 PRO A 53 3.382 4.732 0.869 1.00 5.26 H new ATOM 0 HG2 PRO A 53 1.828 6.336 2.901 1.00 5.04 H new ATOM 0 HG3 PRO A 53 1.430 6.011 1.226 1.00 5.04 H new ATOM 0 HD2 PRO A 53 0.259 4.667 3.404 1.00 4.55 H new ATOM 0 HD3 PRO A 53 0.274 4.041 1.767 1.00 4.55 H new ATOM 814 N LYS A 54 3.315 3.932 5.225 1.00 5.18 N ATOM 815 CA LYS A 54 3.977 4.143 6.542 1.00 5.61 C ATOM 816 C LYS A 54 4.946 2.987 6.829 1.00 5.02 C ATOM 817 O LYS A 54 5.937 3.164 7.513 1.00 5.42 O ATOM 818 CB LYS A 54 2.923 4.209 7.654 1.00 6.23 C ATOM 819 CG LYS A 54 2.774 5.655 8.139 1.00 7.12 C ATOM 820 CD LYS A 54 1.625 6.335 7.388 1.00 7.85 C ATOM 821 CE LYS A 54 1.067 7.485 8.234 1.00 8.63 C ATOM 822 NZ LYS A 54 -0.376 7.687 7.912 1.00 9.56 N ATOM 0 H LYS A 54 2.306 3.787 5.268 1.00 5.18 H new ATOM 0 HA LYS A 54 4.529 5.082 6.512 1.00 5.61 H new ATOM 0 HB2 LYS A 54 1.967 3.839 7.284 1.00 6.23 H new ATOM 0 HB3 LYS A 54 3.215 3.565 8.484 1.00 6.23 H new ATOM 0 HG2 LYS A 54 2.580 5.671 9.212 1.00 7.12 H new ATOM 0 HG3 LYS A 54 3.703 6.202 7.975 1.00 7.12 H new ATOM 0 HD2 LYS A 54 1.978 6.714 6.429 1.00 7.85 H new ATOM 0 HD3 LYS A 54 0.838 5.612 7.175 1.00 7.85 H new ATOM 0 HE2 LYS A 54 1.186 7.261 9.294 1.00 8.63 H new ATOM 0 HE3 LYS A 54 1.626 8.400 8.037 1.00 8.63 H new ATOM 0 HZ1 LYS A 54 -0.754 8.467 8.486 1.00 9.56 H new ATOM 0 HZ2 LYS A 54 -0.477 7.919 6.903 1.00 9.56 H new ATOM 0 HZ3 LYS A 54 -0.904 6.816 8.122 1.00 9.56 H new ATOM 836 N GLU A 55 4.678 1.806 6.308 1.00 4.37 N ATOM 837 CA GLU A 55 5.589 0.659 6.553 1.00 4.14 C ATOM 838 C GLU A 55 6.738 0.698 5.554 1.00 3.84 C ATOM 839 O GLU A 55 6.678 1.365 4.537 1.00 3.83 O ATOM 840 CB GLU A 55 4.836 -0.654 6.351 1.00 4.19 C ATOM 841 CG GLU A 55 3.759 -0.816 7.421 1.00 4.76 C ATOM 842 CD GLU A 55 2.409 -0.349 6.867 1.00 5.39 C ATOM 843 OE1 GLU A 55 1.876 -1.030 6.005 1.00 6.13 O ATOM 844 OE2 GLU A 55 1.934 0.684 7.311 1.00 5.43 O ATOM 0 H GLU A 55 3.866 1.598 5.726 1.00 4.37 H new ATOM 0 HA GLU A 55 5.966 0.725 7.574 1.00 4.14 H new ATOM 0 HB2 GLU A 55 4.380 -0.671 5.361 1.00 4.19 H new ATOM 0 HB3 GLU A 55 5.532 -1.491 6.396 1.00 4.19 H new ATOM 0 HG2 GLU A 55 3.695 -1.859 7.732 1.00 4.76 H new ATOM 0 HG3 GLU A 55 4.021 -0.235 8.306 1.00 4.76 H new ATOM 851 N ASN A 56 7.763 -0.055 5.824 1.00 3.90 N ATOM 852 CA ASN A 56 8.914 -0.124 4.887 1.00 3.93 C ATOM 853 C ASN A 56 8.686 -1.276 3.908 1.00 3.74 C ATOM 854 O ASN A 56 9.320 -1.351 2.873 1.00 3.89 O ATOM 855 CB ASN A 56 10.198 -0.356 5.667 1.00 4.29 C ATOM 856 CG ASN A 56 11.114 0.862 5.521 1.00 4.70 C ATOM 857 OD1 ASN A 56 11.996 0.875 4.686 1.00 4.90 O ATOM 858 ND2 ASN A 56 10.939 1.893 6.302 1.00 5.15 N ATOM 0 H ASN A 56 7.854 -0.631 6.661 1.00 3.90 H new ATOM 0 HA ASN A 56 9.000 0.814 4.338 1.00 3.93 H new ATOM 0 HB2 ASN A 56 9.970 -0.529 6.719 1.00 4.29 H new ATOM 0 HB3 ASN A 56 10.703 -1.249 5.299 1.00 4.29 H new ATOM 0 HD21 ASN A 56 11.543 2.710 6.211 1.00 5.15 H new ATOM 0 HD22 ASN A 56 10.198 1.882 7.003 1.00 5.15 H new ATOM 865 N TRP A 57 7.777 -2.174 4.226 1.00 3.55 N ATOM 866 CA TRP A 57 7.495 -3.312 3.323 1.00 3.47 C ATOM 867 C TRP A 57 6.583 -2.848 2.192 1.00 3.28 C ATOM 868 O TRP A 57 6.740 -3.258 1.068 1.00 3.48 O ATOM 869 CB TRP A 57 6.853 -4.457 4.117 1.00 3.64 C ATOM 870 CG TRP A 57 5.415 -4.199 4.429 1.00 3.70 C ATOM 871 CD1 TRP A 57 4.960 -3.805 5.626 1.00 4.08 C ATOM 872 CD2 TRP A 57 4.243 -4.329 3.570 1.00 3.51 C ATOM 873 NE1 TRP A 57 3.586 -3.715 5.576 1.00 4.20 N ATOM 874 CE2 TRP A 57 3.096 -4.010 4.328 1.00 3.80 C ATOM 875 CE3 TRP A 57 4.063 -4.690 2.226 1.00 3.27 C ATOM 876 CZ2 TRP A 57 1.816 -4.046 3.779 1.00 3.76 C ATOM 877 CZ3 TRP A 57 2.778 -4.725 1.666 1.00 3.17 C ATOM 878 CH2 TRP A 57 1.655 -4.403 2.440 1.00 3.38 C ATOM 0 H TRP A 57 7.221 -2.156 5.081 1.00 3.55 H new ATOM 0 HA TRP A 57 8.424 -3.680 2.888 1.00 3.47 H new ATOM 0 HB2 TRP A 57 6.938 -5.382 3.547 1.00 3.64 H new ATOM 0 HB3 TRP A 57 7.403 -4.603 5.047 1.00 3.64 H new ATOM 0 HD1 TRP A 57 5.571 -3.592 6.490 1.00 4.08 H new ATOM 0 HE1 TRP A 57 3.002 -3.459 6.372 1.00 4.20 H new ATOM 0 HE3 TRP A 57 4.920 -4.943 1.619 1.00 3.27 H new ATOM 0 HZ2 TRP A 57 0.956 -3.800 4.384 1.00 3.76 H new ATOM 0 HZ3 TRP A 57 2.653 -5.002 0.630 1.00 3.17 H new ATOM 0 HH2 TRP A 57 0.668 -4.431 2.001 1.00 3.38 H new ATOM 889 N VAL A 58 5.640 -1.987 2.479 1.00 3.02 N ATOM 890 CA VAL A 58 4.732 -1.488 1.400 1.00 2.84 C ATOM 891 C VAL A 58 5.570 -0.726 0.364 1.00 2.99 C ATOM 892 O VAL A 58 5.392 -0.889 -0.828 1.00 3.21 O ATOM 893 CB VAL A 58 3.674 -0.557 2.011 1.00 2.78 C ATOM 894 CG1 VAL A 58 3.133 0.411 0.954 1.00 2.80 C ATOM 895 CG2 VAL A 58 2.517 -1.387 2.560 1.00 2.85 C ATOM 0 H VAL A 58 5.459 -1.609 3.409 1.00 3.02 H new ATOM 0 HA VAL A 58 4.227 -2.324 0.917 1.00 2.84 H new ATOM 0 HB VAL A 58 4.140 0.014 2.814 1.00 2.78 H new ATOM 0 HG11 VAL A 58 2.385 1.062 1.406 1.00 2.80 H new ATOM 0 HG12 VAL A 58 3.951 1.015 0.562 1.00 2.80 H new ATOM 0 HG13 VAL A 58 2.678 -0.155 0.141 1.00 2.80 H new ATOM 0 HG21 VAL A 58 1.767 -0.725 2.993 1.00 2.85 H new ATOM 0 HG22 VAL A 58 2.068 -1.964 1.752 1.00 2.85 H new ATOM 0 HG23 VAL A 58 2.888 -2.066 3.328 1.00 2.85 H new ATOM 905 N GLN A 59 6.488 0.096 0.817 1.00 3.12 N ATOM 906 CA GLN A 59 7.345 0.863 -0.130 1.00 3.61 C ATOM 907 C GLN A 59 8.392 -0.065 -0.770 1.00 3.90 C ATOM 908 O GLN A 59 8.854 0.187 -1.867 1.00 4.47 O ATOM 909 CB GLN A 59 8.029 2.008 0.616 1.00 3.82 C ATOM 910 CG GLN A 59 8.973 1.429 1.658 1.00 4.33 C ATOM 911 CD GLN A 59 9.606 2.557 2.478 1.00 4.72 C ATOM 912 OE1 GLN A 59 9.045 2.996 3.462 1.00 4.84 O ATOM 913 NE2 GLN A 59 10.762 3.046 2.113 1.00 5.29 N ATOM 0 H GLN A 59 6.677 0.266 1.805 1.00 3.12 H new ATOM 0 HA GLN A 59 6.724 1.277 -0.925 1.00 3.61 H new ATOM 0 HB2 GLN A 59 8.581 2.636 -0.083 1.00 3.82 H new ATOM 0 HB3 GLN A 59 7.284 2.643 1.095 1.00 3.82 H new ATOM 0 HG2 GLN A 59 8.429 0.751 2.316 1.00 4.33 H new ATOM 0 HG3 GLN A 59 9.751 0.843 1.169 1.00 4.33 H new ATOM 0 HE21 GLN A 59 11.234 2.678 1.287 1.00 5.29 H new ATOM 0 HE22 GLN A 59 11.192 3.796 2.654 1.00 5.29 H new ATOM 922 N ARG A 60 8.748 -1.145 -0.110 1.00 3.65 N ATOM 923 CA ARG A 60 9.740 -2.096 -0.697 1.00 3.97 C ATOM 924 C ARG A 60 8.998 -3.026 -1.656 1.00 3.96 C ATOM 925 O ARG A 60 9.479 -3.344 -2.725 1.00 4.42 O ATOM 926 CB ARG A 60 10.396 -2.923 0.413 1.00 4.07 C ATOM 927 CG ARG A 60 11.824 -3.293 0.004 1.00 4.60 C ATOM 928 CD ARG A 60 12.816 -2.347 0.686 1.00 4.81 C ATOM 929 NE ARG A 60 14.186 -2.931 0.619 1.00 5.26 N ATOM 930 CZ ARG A 60 14.813 -3.260 1.719 1.00 5.84 C ATOM 931 NH1 ARG A 60 14.474 -4.347 2.364 1.00 6.25 N ATOM 932 NH2 ARG A 60 15.780 -2.503 2.171 1.00 6.35 N ATOM 0 H ARG A 60 8.392 -1.406 0.810 1.00 3.65 H new ATOM 0 HA ARG A 60 10.517 -1.544 -1.225 1.00 3.97 H new ATOM 0 HB2 ARG A 60 10.409 -2.355 1.343 1.00 4.07 H new ATOM 0 HB3 ARG A 60 9.815 -3.826 0.599 1.00 4.07 H new ATOM 0 HG2 ARG A 60 12.038 -4.324 0.285 1.00 4.60 H new ATOM 0 HG3 ARG A 60 11.931 -3.229 -1.079 1.00 4.60 H new ATOM 0 HD2 ARG A 60 12.800 -1.373 0.198 1.00 4.81 H new ATOM 0 HD3 ARG A 60 12.527 -2.188 1.725 1.00 4.81 H new ATOM 0 HE ARG A 60 14.635 -3.074 -0.286 1.00 5.26 H new ATOM 0 HH11 ARG A 60 13.721 -4.937 2.009 1.00 6.25 H new ATOM 0 HH12 ARG A 60 14.962 -4.604 3.222 1.00 6.25 H new ATOM 0 HH21 ARG A 60 16.044 -1.657 1.666 1.00 6.35 H new ATOM 0 HH22 ARG A 60 16.269 -2.759 3.029 1.00 6.35 H new ATOM 946 N VAL A 61 7.816 -3.450 -1.273 1.00 3.58 N ATOM 947 CA VAL A 61 7.003 -4.348 -2.143 1.00 3.55 C ATOM 948 C VAL A 61 6.620 -3.596 -3.426 1.00 3.25 C ATOM 949 O VAL A 61 6.669 -4.148 -4.510 1.00 3.52 O ATOM 950 CB VAL A 61 5.741 -4.772 -1.376 1.00 3.59 C ATOM 951 CG1 VAL A 61 4.709 -5.369 -2.333 1.00 3.56 C ATOM 952 CG2 VAL A 61 6.119 -5.818 -0.325 1.00 4.31 C ATOM 0 H VAL A 61 7.379 -3.207 -0.384 1.00 3.58 H new ATOM 0 HA VAL A 61 7.575 -5.236 -2.412 1.00 3.55 H new ATOM 0 HB VAL A 61 5.309 -3.895 -0.894 1.00 3.59 H new ATOM 0 HG11 VAL A 61 3.821 -5.664 -1.773 1.00 3.56 H new ATOM 0 HG12 VAL A 61 4.435 -4.626 -3.082 1.00 3.56 H new ATOM 0 HG13 VAL A 61 5.134 -6.243 -2.827 1.00 3.56 H new ATOM 0 HG21 VAL A 61 5.227 -6.123 0.222 1.00 4.31 H new ATOM 0 HG22 VAL A 61 6.557 -6.686 -0.817 1.00 4.31 H new ATOM 0 HG23 VAL A 61 6.843 -5.391 0.369 1.00 4.31 H new ATOM 962 N VAL A 62 6.257 -2.340 -3.309 1.00 2.99 N ATOM 963 CA VAL A 62 5.887 -1.544 -4.519 1.00 3.22 C ATOM 964 C VAL A 62 7.148 -1.314 -5.367 1.00 3.80 C ATOM 965 O VAL A 62 7.115 -1.424 -6.579 1.00 4.15 O ATOM 966 CB VAL A 62 5.284 -0.200 -4.084 1.00 3.53 C ATOM 967 CG1 VAL A 62 5.171 0.743 -5.289 1.00 4.40 C ATOM 968 CG2 VAL A 62 3.887 -0.434 -3.498 1.00 3.34 C ATOM 0 H VAL A 62 6.202 -1.833 -2.426 1.00 2.99 H new ATOM 0 HA VAL A 62 5.147 -2.083 -5.111 1.00 3.22 H new ATOM 0 HB VAL A 62 5.932 0.252 -3.333 1.00 3.53 H new ATOM 0 HG11 VAL A 62 4.742 1.693 -4.969 1.00 4.40 H new ATOM 0 HG12 VAL A 62 6.161 0.916 -5.710 1.00 4.40 H new ATOM 0 HG13 VAL A 62 4.529 0.292 -6.045 1.00 4.40 H new ATOM 0 HG21 VAL A 62 3.458 0.519 -3.189 1.00 3.34 H new ATOM 0 HG22 VAL A 62 3.248 -0.892 -4.253 1.00 3.34 H new ATOM 0 HG23 VAL A 62 3.961 -1.096 -2.635 1.00 3.34 H new ATOM 978 N GLU A 63 8.259 -1.003 -4.735 1.00 4.04 N ATOM 979 CA GLU A 63 9.523 -0.776 -5.492 1.00 4.68 C ATOM 980 C GLU A 63 9.991 -2.090 -6.122 1.00 4.70 C ATOM 981 O GLU A 63 10.413 -2.117 -7.259 1.00 5.23 O ATOM 982 CB GLU A 63 10.610 -0.244 -4.551 1.00 5.11 C ATOM 983 CG GLU A 63 11.114 1.107 -5.064 1.00 5.73 C ATOM 984 CD GLU A 63 12.159 1.670 -4.095 1.00 6.00 C ATOM 985 OE1 GLU A 63 11.782 2.037 -2.994 1.00 6.04 O ATOM 986 OE2 GLU A 63 13.317 1.727 -4.472 1.00 6.46 O ATOM 0 H GLU A 63 8.339 -0.898 -3.724 1.00 4.04 H new ATOM 0 HA GLU A 63 9.338 -0.042 -6.277 1.00 4.68 H new ATOM 0 HB2 GLU A 63 10.211 -0.136 -3.542 1.00 5.11 H new ATOM 0 HB3 GLU A 63 11.435 -0.954 -4.493 1.00 5.11 H new ATOM 0 HG2 GLU A 63 11.550 0.991 -6.056 1.00 5.73 H new ATOM 0 HG3 GLU A 63 10.281 1.804 -5.161 1.00 5.73 H new ATOM 993 N LYS A 64 9.913 -3.184 -5.398 1.00 4.35 N ATOM 994 CA LYS A 64 10.341 -4.492 -5.964 1.00 4.71 C ATOM 995 C LYS A 64 9.393 -4.888 -7.108 1.00 4.54 C ATOM 996 O LYS A 64 9.779 -5.581 -8.031 1.00 5.00 O ATOM 997 CB LYS A 64 10.304 -5.563 -4.869 1.00 4.74 C ATOM 998 CG LYS A 64 11.271 -6.694 -5.227 1.00 5.62 C ATOM 999 CD LYS A 64 11.147 -7.820 -4.198 1.00 6.24 C ATOM 1000 CE LYS A 64 11.992 -9.017 -4.645 1.00 7.07 C ATOM 1001 NZ LYS A 64 11.228 -9.830 -5.637 1.00 7.79 N ATOM 0 H LYS A 64 9.570 -3.221 -4.438 1.00 4.35 H new ATOM 0 HA LYS A 64 11.357 -4.407 -6.348 1.00 4.71 H new ATOM 0 HB2 LYS A 64 10.578 -5.126 -3.909 1.00 4.74 H new ATOM 0 HB3 LYS A 64 9.292 -5.955 -4.763 1.00 4.74 H new ATOM 0 HG2 LYS A 64 11.050 -7.073 -6.225 1.00 5.62 H new ATOM 0 HG3 LYS A 64 12.294 -6.318 -5.249 1.00 5.62 H new ATOM 0 HD2 LYS A 64 11.480 -7.472 -3.220 1.00 6.24 H new ATOM 0 HD3 LYS A 64 10.104 -8.117 -4.092 1.00 6.24 H new ATOM 0 HE2 LYS A 64 12.926 -8.670 -5.087 1.00 7.07 H new ATOM 0 HE3 LYS A 64 12.255 -9.630 -3.783 1.00 7.07 H new ATOM 0 HZ1 LYS A 64 11.804 -10.642 -5.938 1.00 7.79 H new ATOM 0 HZ2 LYS A 64 10.348 -10.173 -5.201 1.00 7.79 H new ATOM 0 HZ3 LYS A 64 10.998 -9.243 -6.464 1.00 7.79 H new ATOM 1015 N PHE A 65 8.157 -4.444 -7.049 1.00 4.02 N ATOM 1016 CA PHE A 65 7.172 -4.775 -8.119 1.00 3.99 C ATOM 1017 C PHE A 65 7.508 -3.992 -9.397 1.00 4.72 C ATOM 1018 O PHE A 65 7.613 -4.560 -10.469 1.00 5.31 O ATOM 1019 CB PHE A 65 5.768 -4.385 -7.638 1.00 3.16 C ATOM 1020 CG PHE A 65 4.719 -5.125 -8.438 1.00 3.02 C ATOM 1021 CD1 PHE A 65 4.548 -4.846 -9.799 1.00 3.45 C ATOM 1022 CD2 PHE A 65 3.915 -6.088 -7.817 1.00 2.97 C ATOM 1023 CE1 PHE A 65 3.578 -5.529 -10.538 1.00 3.48 C ATOM 1024 CE2 PHE A 65 2.944 -6.771 -8.557 1.00 3.10 C ATOM 1025 CZ PHE A 65 2.775 -6.492 -9.917 1.00 3.19 C ATOM 0 H PHE A 65 7.790 -3.862 -6.296 1.00 4.02 H new ATOM 0 HA PHE A 65 7.211 -5.843 -8.334 1.00 3.99 H new ATOM 0 HB2 PHE A 65 5.660 -4.619 -6.579 1.00 3.16 H new ATOM 0 HB3 PHE A 65 5.625 -3.310 -7.743 1.00 3.16 H new ATOM 0 HD1 PHE A 65 5.166 -4.102 -10.279 1.00 3.45 H new ATOM 0 HD2 PHE A 65 4.044 -6.304 -6.767 1.00 2.97 H new ATOM 0 HE1 PHE A 65 3.448 -5.313 -11.588 1.00 3.48 H new ATOM 0 HE2 PHE A 65 2.324 -7.514 -8.078 1.00 3.10 H new ATOM 0 HZ PHE A 65 2.025 -7.020 -10.488 1.00 3.19 H new ATOM 1035 N LEU A 66 7.666 -2.692 -9.292 1.00 4.92 N ATOM 1036 CA LEU A 66 7.978 -1.866 -10.502 1.00 5.86 C ATOM 1037 C LEU A 66 9.484 -1.897 -10.794 1.00 6.61 C ATOM 1038 O LEU A 66 9.898 -2.206 -11.895 1.00 7.33 O ATOM 1039 CB LEU A 66 7.536 -0.419 -10.263 1.00 6.18 C ATOM 1040 CG LEU A 66 6.009 -0.328 -10.315 1.00 7.14 C ATOM 1041 CD1 LEU A 66 5.546 0.949 -9.611 1.00 7.61 C ATOM 1042 CD2 LEU A 66 5.547 -0.300 -11.776 1.00 7.67 C ATOM 0 H LEU A 66 7.592 -2.168 -8.420 1.00 4.92 H new ATOM 0 HA LEU A 66 7.442 -2.278 -11.357 1.00 5.86 H new ATOM 0 HB2 LEU A 66 7.897 -0.074 -9.294 1.00 6.18 H new ATOM 0 HB3 LEU A 66 7.974 0.234 -11.018 1.00 6.18 H new ATOM 0 HG LEU A 66 5.579 -1.195 -9.813 1.00 7.14 H new ATOM 0 HD11 LEU A 66 4.458 1.012 -9.649 1.00 7.61 H new ATOM 0 HD12 LEU A 66 5.872 0.930 -8.571 1.00 7.61 H new ATOM 0 HD13 LEU A 66 5.977 1.817 -10.110 1.00 7.61 H new ATOM 0 HD21 LEU A 66 4.460 -0.235 -11.813 1.00 7.67 H new ATOM 0 HD22 LEU A 66 5.979 0.566 -12.278 1.00 7.67 H new ATOM 0 HD23 LEU A 66 5.873 -1.211 -12.278 1.00 7.67 H new