USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 459 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -150:sc= -0.293 (180deg=-1.41) USER MOD Single : A 15 LYS NZ :NH3+ 173:sc= 1.09 (180deg=0.861) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 68:sc= 0.507 USER MOD Single : A 22 TYR OH : rot 30:sc= -0.416 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0156 X(o=-0.016,f=0) USER MOD Single : A 35 TYR OH : rot -142:sc= 0.896 USER MOD Single : A 36 SER OG : rot -70:sc= 0.898 USER MOD Single : A 41 ASN : amide:sc= -1.07 K(o=-1.1,f=-11!) USER MOD Single : A 43 ASN : amide:sc= 2.55 K(o=2.6,f=-6!) USER MOD Single : A 46 LYS NZ :NH3+ -143:sc= -0.262 (180deg=-1.7) USER MOD Single : A 47 THR OG1 : rot -169:sc= 1.56 USER MOD Single : A 54 THR OG1 : rot 91:sc= 0.111 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.706 -8.382 6.333 1.00 0.75 N ATOM 12 CA ALA A 2 6.293 -9.336 5.305 1.00 0.79 C ATOM 13 C ALA A 2 7.035 -9.051 4.001 1.00 0.73 C ATOM 14 O ALA A 2 7.420 -7.907 3.768 1.00 0.77 O ATOM 15 CB ALA A 2 4.787 -9.198 5.071 1.00 0.90 C ATOM 0 HA ALA A 2 6.528 -10.348 5.636 1.00 0.79 H new ATOM 0 HB1 ALA A 2 4.471 -9.907 4.305 1.00 0.90 H new ATOM 0 HB2 ALA A 2 4.254 -9.405 5.999 1.00 0.90 H new ATOM 0 HB3 ALA A 2 4.561 -8.184 4.742 1.00 0.90 H new ATOM 21 N LYS A 3 7.208 -10.058 3.132 1.00 0.81 N ATOM 22 CA LYS A 3 7.936 -9.886 1.875 1.00 0.82 C ATOM 23 C LYS A 3 7.325 -8.734 1.081 1.00 0.67 C ATOM 24 O LYS A 3 8.036 -7.858 0.595 1.00 0.69 O ATOM 25 CB LYS A 3 7.957 -11.185 1.040 1.00 1.05 C ATOM 26 CG LYS A 3 9.381 -11.752 0.922 1.00 0.95 C ATOM 27 CD LYS A 3 9.428 -13.121 0.224 1.00 2.24 C ATOM 28 CE LYS A 3 9.076 -13.034 -1.271 1.00 4.06 C ATOM 29 NZ LYS A 3 9.255 -14.328 -1.967 1.00 5.18 N ATOM 0 H LYS A 3 6.851 -11.002 3.282 1.00 0.81 H new ATOM 0 HA LYS A 3 8.973 -9.647 2.111 1.00 0.82 H new ATOM 0 HB2 LYS A 3 7.305 -11.927 1.502 1.00 1.05 H new ATOM 0 HB3 LYS A 3 7.559 -10.986 0.045 1.00 1.05 H new ATOM 0 HG2 LYS A 3 10.002 -11.047 0.369 1.00 0.95 H new ATOM 0 HG3 LYS A 3 9.813 -11.844 1.918 1.00 0.95 H new ATOM 0 HD2 LYS A 3 10.425 -13.547 0.335 1.00 2.24 H new ATOM 0 HD3 LYS A 3 8.734 -13.801 0.718 1.00 2.24 H new ATOM 0 HE2 LYS A 3 8.042 -12.705 -1.380 1.00 4.06 H new ATOM 0 HE3 LYS A 3 9.702 -12.279 -1.746 1.00 4.06 H new ATOM 0 HZ1 LYS A 3 9.006 -14.220 -2.971 1.00 5.18 H new ATOM 0 HZ2 LYS A 3 10.247 -14.631 -1.887 1.00 5.18 H new ATOM 0 HZ3 LYS A 3 8.638 -15.044 -1.533 1.00 5.18 H new ATOM 43 N TYR A 4 5.996 -8.724 0.983 1.00 0.56 N ATOM 44 CA TYR A 4 5.280 -7.701 0.245 1.00 0.51 C ATOM 45 C TYR A 4 5.495 -6.295 0.801 1.00 0.37 C ATOM 46 O TYR A 4 5.297 -5.323 0.079 1.00 0.44 O ATOM 47 CB TYR A 4 3.797 -8.050 0.159 1.00 0.52 C ATOM 48 CG TYR A 4 3.064 -8.168 1.480 1.00 0.44 C ATOM 49 CD1 TYR A 4 2.811 -7.023 2.256 1.00 0.44 C ATOM 50 CD2 TYR A 4 2.586 -9.420 1.908 1.00 0.59 C ATOM 51 CE1 TYR A 4 2.196 -7.150 3.509 1.00 0.57 C ATOM 52 CE2 TYR A 4 1.886 -9.530 3.119 1.00 0.51 C ATOM 53 CZ TYR A 4 1.693 -8.394 3.922 1.00 0.45 C ATOM 54 OH TYR A 4 1.095 -8.514 5.139 1.00 0.61 O ATOM 0 H TYR A 4 5.393 -9.425 1.414 1.00 0.56 H new ATOM 0 HA TYR A 4 5.696 -7.685 -0.762 1.00 0.51 H new ATOM 0 HB2 TYR A 4 3.300 -7.290 -0.443 1.00 0.52 H new ATOM 0 HB3 TYR A 4 3.697 -8.995 -0.375 1.00 0.52 H new ATOM 0 HD1 TYR A 4 3.090 -6.047 1.887 1.00 0.44 H new ATOM 0 HD2 TYR A 4 2.758 -10.298 1.303 1.00 0.59 H new ATOM 0 HE1 TYR A 4 2.109 -6.290 4.157 1.00 0.57 H new ATOM 0 HE2 TYR A 4 1.496 -10.487 3.433 1.00 0.51 H new ATOM 0 HH TYR A 4 0.802 -9.440 5.270 1.00 0.61 H new ATOM 64 N CYS A 5 5.909 -6.172 2.065 1.00 0.28 N ATOM 65 CA CYS A 5 6.212 -4.873 2.661 1.00 0.26 C ATOM 66 C CYS A 5 7.308 -4.148 1.872 1.00 0.28 C ATOM 67 O CYS A 5 7.380 -2.923 1.874 1.00 0.37 O ATOM 68 CB CYS A 5 6.600 -5.021 4.137 1.00 0.24 C ATOM 69 SG CYS A 5 6.534 -3.436 5.005 1.00 0.53 S ATOM 0 H CYS A 5 6.042 -6.962 2.696 1.00 0.28 H new ATOM 0 HA CYS A 5 5.309 -4.264 2.614 1.00 0.26 H new ATOM 0 HB2 CYS A 5 5.928 -5.730 4.621 1.00 0.24 H new ATOM 0 HB3 CYS A 5 7.606 -5.435 4.210 1.00 0.24 H new ATOM 74 N LYS A 6 8.152 -4.917 1.174 1.00 0.24 N ATOM 75 CA LYS A 6 9.167 -4.388 0.270 1.00 0.26 C ATOM 76 C LYS A 6 8.614 -3.837 -1.054 1.00 0.26 C ATOM 77 O LYS A 6 9.346 -3.152 -1.764 1.00 0.31 O ATOM 78 CB LYS A 6 10.285 -5.423 0.067 1.00 0.34 C ATOM 79 CG LYS A 6 11.269 -5.290 1.234 1.00 1.29 C ATOM 80 CD LYS A 6 12.092 -6.521 1.615 1.00 1.54 C ATOM 81 CE LYS A 6 12.968 -7.107 0.498 1.00 2.22 C ATOM 82 NZ LYS A 6 12.179 -7.776 -0.556 1.00 3.27 N ATOM 0 H LYS A 6 8.145 -5.936 1.225 1.00 0.24 H new ATOM 0 HA LYS A 6 9.593 -3.509 0.755 1.00 0.26 H new ATOM 0 HB2 LYS A 6 9.870 -6.430 0.031 1.00 0.34 H new ATOM 0 HB3 LYS A 6 10.794 -5.254 -0.882 1.00 0.34 H new ATOM 0 HG2 LYS A 6 11.963 -4.483 0.997 1.00 1.29 H new ATOM 0 HG3 LYS A 6 10.706 -4.978 2.113 1.00 1.29 H new ATOM 0 HD2 LYS A 6 12.734 -6.260 2.456 1.00 1.54 H new ATOM 0 HD3 LYS A 6 11.411 -7.298 1.963 1.00 1.54 H new ATOM 0 HE2 LYS A 6 13.561 -6.309 0.051 1.00 2.22 H new ATOM 0 HE3 LYS A 6 13.669 -7.821 0.929 1.00 2.22 H new ATOM 0 HZ1 LYS A 6 12.740 -8.546 -0.973 1.00 3.27 H new ATOM 0 HZ2 LYS A 6 11.308 -8.166 -0.143 1.00 3.27 H new ATOM 0 HZ3 LYS A 6 11.933 -7.087 -1.295 1.00 3.27 H new ATOM 96 N LEU A 7 7.361 -4.124 -1.422 1.00 0.32 N ATOM 97 CA LEU A 7 6.805 -3.675 -2.692 1.00 0.38 C ATOM 98 C LEU A 7 6.460 -2.180 -2.631 1.00 0.38 C ATOM 99 O LEU A 7 5.962 -1.723 -1.603 1.00 0.34 O ATOM 100 CB LEU A 7 5.547 -4.480 -3.016 1.00 0.38 C ATOM 101 CG LEU A 7 5.797 -5.989 -3.170 1.00 0.42 C ATOM 102 CD1 LEU A 7 4.492 -6.781 -3.090 1.00 0.46 C ATOM 103 CD2 LEU A 7 6.393 -6.306 -4.541 1.00 0.59 C ATOM 0 H LEU A 7 6.714 -4.668 -0.851 1.00 0.32 H new ATOM 0 HA LEU A 7 7.549 -3.830 -3.473 1.00 0.38 H new ATOM 0 HB2 LEU A 7 4.813 -4.322 -2.226 1.00 0.38 H new ATOM 0 HB3 LEU A 7 5.110 -4.098 -3.939 1.00 0.38 H new ATOM 0 HG LEU A 7 6.476 -6.266 -2.363 1.00 0.42 H new ATOM 0 HD11 LEU A 7 4.704 -7.844 -3.203 1.00 0.46 H new ATOM 0 HD12 LEU A 7 4.019 -6.606 -2.124 1.00 0.46 H new ATOM 0 HD13 LEU A 7 3.821 -6.459 -3.886 1.00 0.46 H new ATOM 0 HD21 LEU A 7 6.561 -7.380 -4.625 1.00 0.59 H new ATOM 0 HD22 LEU A 7 5.703 -5.984 -5.321 1.00 0.59 H new ATOM 0 HD23 LEU A 7 7.341 -5.781 -4.656 1.00 0.59 H new ATOM 115 N PRO A 8 6.692 -1.413 -3.712 1.00 0.48 N ATOM 116 CA PRO A 8 6.523 0.033 -3.726 1.00 0.54 C ATOM 117 C PRO A 8 5.047 0.433 -3.882 1.00 0.50 C ATOM 118 O PRO A 8 4.143 -0.402 -3.831 1.00 0.44 O ATOM 119 CB PRO A 8 7.372 0.496 -4.917 1.00 0.67 C ATOM 120 CG PRO A 8 7.178 -0.645 -5.913 1.00 0.69 C ATOM 121 CD PRO A 8 7.177 -1.875 -5.004 1.00 0.57 C ATOM 0 HA PRO A 8 6.836 0.497 -2.791 1.00 0.54 H new ATOM 0 HB2 PRO A 8 7.027 1.449 -5.317 1.00 0.67 H new ATOM 0 HB3 PRO A 8 8.419 0.625 -4.645 1.00 0.67 H new ATOM 0 HG2 PRO A 8 6.244 -0.547 -6.466 1.00 0.69 H new ATOM 0 HG3 PRO A 8 7.981 -0.684 -6.649 1.00 0.69 H new ATOM 0 HD2 PRO A 8 6.534 -2.658 -5.406 1.00 0.57 H new ATOM 0 HD3 PRO A 8 8.178 -2.298 -4.917 1.00 0.57 H new ATOM 129 N LEU A 9 4.823 1.738 -4.090 1.00 0.57 N ATOM 130 CA LEU A 9 3.518 2.348 -4.305 1.00 0.58 C ATOM 131 C LEU A 9 2.849 1.765 -5.541 1.00 0.65 C ATOM 132 O LEU A 9 3.070 2.220 -6.663 1.00 1.05 O ATOM 133 CB LEU A 9 3.661 3.870 -4.435 1.00 0.59 C ATOM 134 CG LEU A 9 2.323 4.586 -4.700 1.00 0.60 C ATOM 135 CD1 LEU A 9 1.144 4.034 -3.887 1.00 0.56 C ATOM 136 CD2 LEU A 9 2.477 6.077 -4.389 1.00 0.78 C ATOM 0 H LEU A 9 5.582 2.419 -4.113 1.00 0.57 H new ATOM 0 HA LEU A 9 2.887 2.130 -3.444 1.00 0.58 H new ATOM 0 HB2 LEU A 9 4.103 4.266 -3.521 1.00 0.59 H new ATOM 0 HB3 LEU A 9 4.353 4.095 -5.247 1.00 0.59 H new ATOM 0 HG LEU A 9 2.090 4.412 -5.750 1.00 0.60 H new ATOM 0 HD11 LEU A 9 0.240 4.592 -4.132 1.00 0.56 H new ATOM 0 HD12 LEU A 9 0.997 2.981 -4.128 1.00 0.56 H new ATOM 0 HD13 LEU A 9 1.356 4.136 -2.823 1.00 0.56 H new ATOM 0 HD21 LEU A 9 1.532 6.587 -4.575 1.00 0.78 H new ATOM 0 HD22 LEU A 9 2.758 6.203 -3.343 1.00 0.78 H new ATOM 0 HD23 LEU A 9 3.251 6.504 -5.027 1.00 0.78 H new ATOM 148 N ARG A 10 2.013 0.758 -5.322 1.00 0.58 N ATOM 149 CA ARG A 10 1.338 0.046 -6.378 1.00 0.59 C ATOM 150 C ARG A 10 -0.101 0.549 -6.507 1.00 0.57 C ATOM 151 O ARG A 10 -1.033 -0.081 -6.011 1.00 0.57 O ATOM 152 CB ARG A 10 1.427 -1.443 -6.052 1.00 0.64 C ATOM 153 CG ARG A 10 1.013 -2.400 -7.179 1.00 0.62 C ATOM 154 CD ARG A 10 0.348 -1.782 -8.418 1.00 1.97 C ATOM 155 NE ARG A 10 0.351 -2.744 -9.519 1.00 1.99 N ATOM 156 CZ ARG A 10 1.231 -2.831 -10.527 1.00 1.88 C ATOM 157 NH1 ARG A 10 2.296 -2.023 -10.572 1.00 2.17 N ATOM 158 NH2 ARG A 10 1.024 -3.742 -11.481 1.00 2.64 N ATOM 0 H ARG A 10 1.787 0.415 -4.388 1.00 0.58 H new ATOM 0 HA ARG A 10 1.804 0.218 -7.348 1.00 0.59 H new ATOM 0 HB2 ARG A 10 2.453 -1.672 -5.765 1.00 0.64 H new ATOM 0 HB3 ARG A 10 0.801 -1.643 -5.183 1.00 0.64 H new ATOM 0 HG2 ARG A 10 1.901 -2.940 -7.507 1.00 0.62 H new ATOM 0 HG3 ARG A 10 0.328 -3.138 -6.761 1.00 0.62 H new ATOM 0 HD2 ARG A 10 -0.675 -1.488 -8.183 1.00 1.97 H new ATOM 0 HD3 ARG A 10 0.880 -0.877 -8.713 1.00 1.97 H new ATOM 0 HE ARG A 10 -0.405 -3.429 -9.521 1.00 1.99 H new ATOM 0 HH11 ARG A 10 2.444 -1.333 -9.835 1.00 2.17 H new ATOM 0 HH12 ARG A 10 2.960 -2.097 -11.343 1.00 2.17 H new ATOM 0 HH21 ARG A 10 0.209 -4.354 -11.434 1.00 2.64 H new ATOM 0 HH22 ARG A 10 1.680 -3.826 -12.257 1.00 2.64 H new ATOM 172 N ILE A 11 -0.284 1.662 -7.219 1.00 0.53 N ATOM 173 CA ILE A 11 -1.615 2.159 -7.559 1.00 0.46 C ATOM 174 C ILE A 11 -2.298 1.166 -8.502 1.00 0.33 C ATOM 175 O ILE A 11 -3.447 0.789 -8.287 1.00 0.35 O ATOM 176 CB ILE A 11 -1.530 3.570 -8.162 1.00 0.49 C ATOM 177 CG1 ILE A 11 -0.984 4.548 -7.106 1.00 0.85 C ATOM 178 CG2 ILE A 11 -2.926 4.019 -8.631 1.00 0.40 C ATOM 179 CD1 ILE A 11 -0.372 5.802 -7.722 1.00 1.33 C ATOM 0 H ILE A 11 0.479 2.239 -7.573 1.00 0.53 H new ATOM 0 HA ILE A 11 -2.220 2.242 -6.656 1.00 0.46 H new ATOM 0 HB ILE A 11 -0.857 3.560 -9.019 1.00 0.49 H new ATOM 0 HG12 ILE A 11 -1.791 4.836 -6.433 1.00 0.85 H new ATOM 0 HG13 ILE A 11 -0.231 4.041 -6.502 1.00 0.85 H new ATOM 0 HG21 ILE A 11 -2.862 5.020 -9.058 1.00 0.40 H new ATOM 0 HG22 ILE A 11 -3.297 3.326 -9.386 1.00 0.40 H new ATOM 0 HG23 ILE A 11 -3.609 4.030 -7.782 1.00 0.40 H new ATOM 0 HD11 ILE A 11 -0.004 6.454 -6.930 1.00 1.33 H new ATOM 0 HD12 ILE A 11 0.455 5.521 -8.374 1.00 1.33 H new ATOM 0 HD13 ILE A 11 -1.129 6.329 -8.303 1.00 1.33 H new ATOM 191 N GLY A 12 -1.572 0.734 -9.536 1.00 0.38 N ATOM 192 CA GLY A 12 -2.041 -0.219 -10.532 1.00 0.38 C ATOM 193 C GLY A 12 -2.487 0.515 -11.794 1.00 0.43 C ATOM 194 O GLY A 12 -2.711 1.722 -11.756 1.00 0.55 O ATOM 0 H GLY A 12 -0.616 1.049 -9.704 1.00 0.38 H new ATOM 0 HA2 GLY A 12 -1.246 -0.924 -10.774 1.00 0.38 H new ATOM 0 HA3 GLY A 12 -2.870 -0.800 -10.128 1.00 0.38 H new ATOM 198 N PRO A 13 -2.592 -0.197 -12.925 1.00 0.49 N ATOM 199 CA PRO A 13 -2.913 0.410 -14.199 1.00 0.56 C ATOM 200 C PRO A 13 -4.417 0.678 -14.342 1.00 0.54 C ATOM 201 O PRO A 13 -4.806 1.226 -15.373 1.00 0.89 O ATOM 202 CB PRO A 13 -2.392 -0.582 -15.245 1.00 0.73 C ATOM 203 CG PRO A 13 -2.597 -1.932 -14.558 1.00 0.76 C ATOM 204 CD PRO A 13 -2.310 -1.613 -13.090 1.00 0.59 C ATOM 0 HA PRO A 13 -2.453 1.391 -14.314 1.00 0.56 H new ATOM 0 HB2 PRO A 13 -2.949 -0.515 -16.180 1.00 0.73 H new ATOM 0 HB3 PRO A 13 -1.344 -0.405 -15.485 1.00 0.73 H new ATOM 0 HG2 PRO A 13 -3.610 -2.308 -14.699 1.00 0.76 H new ATOM 0 HG3 PRO A 13 -1.918 -2.691 -14.947 1.00 0.76 H new ATOM 0 HD2 PRO A 13 -2.935 -2.215 -12.431 1.00 0.59 H new ATOM 0 HD3 PRO A 13 -1.273 -1.836 -12.838 1.00 0.59 H new ATOM 212 N CYS A 14 -5.281 0.308 -13.372 1.00 0.48 N ATOM 213 CA CYS A 14 -6.690 0.625 -13.551 1.00 0.46 C ATOM 214 C CYS A 14 -6.961 2.063 -13.133 1.00 0.65 C ATOM 215 O CYS A 14 -6.182 2.681 -12.413 1.00 1.00 O ATOM 216 CB CYS A 14 -7.549 -0.356 -12.773 1.00 0.59 C ATOM 217 SG CYS A 14 -8.249 -1.699 -13.759 1.00 0.92 S ATOM 0 H CYS A 14 -5.037 -0.181 -12.511 1.00 0.48 H new ATOM 0 HA CYS A 14 -6.950 0.531 -14.605 1.00 0.46 H new ATOM 0 HB2 CYS A 14 -6.948 -0.787 -11.972 1.00 0.59 H new ATOM 0 HB3 CYS A 14 -8.364 0.192 -12.301 1.00 0.59 H new ATOM 222 N LYS A 15 -8.103 2.592 -13.571 1.00 0.68 N ATOM 223 CA LYS A 15 -8.295 4.049 -13.644 1.00 0.90 C ATOM 224 C LYS A 15 -9.248 4.494 -12.540 1.00 0.87 C ATOM 225 O LYS A 15 -10.046 5.423 -12.699 1.00 1.22 O ATOM 226 CB LYS A 15 -8.749 4.493 -15.045 1.00 1.15 C ATOM 227 CG LYS A 15 -10.056 3.811 -15.482 1.00 2.38 C ATOM 228 CD LYS A 15 -10.934 4.709 -16.370 1.00 3.08 C ATOM 229 CE LYS A 15 -11.900 5.603 -15.571 1.00 4.51 C ATOM 230 NZ LYS A 15 -11.221 6.650 -14.784 1.00 5.22 N ATOM 0 H LYS A 15 -8.906 2.043 -13.879 1.00 0.68 H new ATOM 0 HA LYS A 15 -7.339 4.545 -13.478 1.00 0.90 H new ATOM 0 HB2 LYS A 15 -8.886 5.574 -15.054 1.00 1.15 H new ATOM 0 HB3 LYS A 15 -7.965 4.265 -15.767 1.00 1.15 H new ATOM 0 HG2 LYS A 15 -9.818 2.895 -16.023 1.00 2.38 H new ATOM 0 HG3 LYS A 15 -10.622 3.520 -14.597 1.00 2.38 H new ATOM 0 HD2 LYS A 15 -10.291 5.340 -16.984 1.00 3.08 H new ATOM 0 HD3 LYS A 15 -11.510 4.082 -17.051 1.00 3.08 H new ATOM 0 HE2 LYS A 15 -12.600 6.075 -16.261 1.00 4.51 H new ATOM 0 HE3 LYS A 15 -12.488 4.978 -14.898 1.00 4.51 H new ATOM 0 HZ1 LYS A 15 -11.930 7.286 -14.367 1.00 5.22 H new ATOM 0 HZ2 LYS A 15 -10.664 6.208 -14.025 1.00 5.22 H new ATOM 0 HZ3 LYS A 15 -10.589 7.195 -15.404 1.00 5.22 H new ATOM 244 N ARG A 16 -9.187 3.756 -11.442 1.00 0.64 N ATOM 245 CA ARG A 16 -9.936 3.970 -10.232 1.00 0.59 C ATOM 246 C ARG A 16 -9.106 4.869 -9.318 1.00 0.46 C ATOM 247 O ARG A 16 -7.960 5.193 -9.624 1.00 0.53 O ATOM 248 CB ARG A 16 -10.160 2.605 -9.582 1.00 0.84 C ATOM 249 CG ARG A 16 -11.291 1.748 -10.145 1.00 1.22 C ATOM 250 CD ARG A 16 -12.632 2.029 -9.457 1.00 1.48 C ATOM 251 NE ARG A 16 -13.208 3.320 -9.858 1.00 2.50 N ATOM 252 CZ ARG A 16 -13.846 3.540 -11.020 1.00 3.85 C ATOM 253 NH1 ARG A 16 -13.963 2.550 -11.913 1.00 4.20 N ATOM 254 NH2 ARG A 16 -14.360 4.746 -11.284 1.00 5.50 N ATOM 0 H ARG A 16 -8.573 2.944 -11.377 1.00 0.64 H new ATOM 0 HA ARG A 16 -10.898 4.445 -10.424 1.00 0.59 H new ATOM 0 HB2 ARG A 16 -9.233 2.037 -9.659 1.00 0.84 H new ATOM 0 HB3 ARG A 16 -10.350 2.762 -8.520 1.00 0.84 H new ATOM 0 HG2 ARG A 16 -11.388 1.935 -11.214 1.00 1.22 H new ATOM 0 HG3 ARG A 16 -11.039 0.694 -10.027 1.00 1.22 H new ATOM 0 HD2 ARG A 16 -13.334 1.231 -9.697 1.00 1.48 H new ATOM 0 HD3 ARG A 16 -12.492 2.017 -8.376 1.00 1.48 H new ATOM 0 HE ARG A 16 -13.117 4.103 -9.210 1.00 2.50 H new ATOM 0 HH11 ARG A 16 -13.568 1.631 -11.711 1.00 4.20 H new ATOM 0 HH12 ARG A 16 -14.447 2.714 -12.796 1.00 4.20 H new ATOM 0 HH21 ARG A 16 -14.268 5.500 -10.603 1.00 5.50 H new ATOM 0 HH22 ARG A 16 -14.844 4.912 -12.166 1.00 5.50 H new ATOM 268 N LYS A 17 -9.730 5.288 -8.223 1.00 0.41 N ATOM 269 CA LYS A 17 -9.140 6.099 -7.171 1.00 0.47 C ATOM 270 C LYS A 17 -9.841 5.666 -5.881 1.00 0.40 C ATOM 271 O LYS A 17 -11.023 5.966 -5.710 1.00 0.54 O ATOM 272 CB LYS A 17 -9.353 7.602 -7.452 1.00 0.66 C ATOM 273 CG LYS A 17 -8.442 8.183 -8.551 1.00 1.88 C ATOM 274 CD LYS A 17 -9.088 8.234 -9.948 1.00 3.20 C ATOM 275 CE LYS A 17 -10.159 9.332 -10.076 1.00 4.16 C ATOM 276 NZ LYS A 17 -9.664 10.530 -10.787 1.00 5.26 N ATOM 0 H LYS A 17 -10.707 5.059 -8.038 1.00 0.41 H new ATOM 0 HA LYS A 17 -8.062 5.956 -7.103 1.00 0.47 H new ATOM 0 HB2 LYS A 17 -10.393 7.761 -7.738 1.00 0.66 H new ATOM 0 HB3 LYS A 17 -9.188 8.158 -6.529 1.00 0.66 H new ATOM 0 HG2 LYS A 17 -8.144 9.192 -8.264 1.00 1.88 H new ATOM 0 HG3 LYS A 17 -7.532 7.585 -8.606 1.00 1.88 H new ATOM 0 HD2 LYS A 17 -8.312 8.402 -10.695 1.00 3.20 H new ATOM 0 HD3 LYS A 17 -9.539 7.267 -10.169 1.00 3.20 H new ATOM 0 HE2 LYS A 17 -11.023 8.931 -10.606 1.00 4.16 H new ATOM 0 HE3 LYS A 17 -10.500 9.619 -9.081 1.00 4.16 H new ATOM 0 HZ1 LYS A 17 -10.424 11.238 -10.846 1.00 5.26 H new ATOM 0 HZ2 LYS A 17 -8.856 10.932 -10.270 1.00 5.26 H new ATOM 0 HZ3 LYS A 17 -9.363 10.265 -11.747 1.00 5.26 H new ATOM 290 N ILE A 18 -9.161 4.876 -5.047 1.00 0.35 N ATOM 291 CA ILE A 18 -9.684 4.332 -3.800 1.00 0.32 C ATOM 292 C ILE A 18 -8.673 4.633 -2.681 1.00 0.31 C ATOM 293 O ILE A 18 -7.609 4.007 -2.659 1.00 0.32 O ATOM 294 CB ILE A 18 -9.912 2.812 -3.941 1.00 0.34 C ATOM 295 CG1 ILE A 18 -10.847 2.479 -5.119 1.00 0.40 C ATOM 296 CG2 ILE A 18 -10.483 2.255 -2.626 1.00 0.43 C ATOM 297 CD1 ILE A 18 -11.028 0.966 -5.289 1.00 0.60 C ATOM 0 H ILE A 18 -8.199 4.590 -5.231 1.00 0.35 H new ATOM 0 HA ILE A 18 -10.643 4.791 -3.558 1.00 0.32 H new ATOM 0 HB ILE A 18 -8.951 2.342 -4.151 1.00 0.34 H new ATOM 0 HG12 ILE A 18 -11.818 2.946 -4.956 1.00 0.40 H new ATOM 0 HG13 ILE A 18 -10.440 2.902 -6.037 1.00 0.40 H new ATOM 0 HG21 ILE A 18 -10.644 1.182 -2.725 1.00 0.43 H new ATOM 0 HG22 ILE A 18 -9.779 2.443 -1.815 1.00 0.43 H new ATOM 0 HG23 ILE A 18 -11.431 2.745 -2.404 1.00 0.43 H new ATOM 0 HD11 ILE A 18 -11.694 0.771 -6.130 1.00 0.60 H new ATOM 0 HD12 ILE A 18 -10.060 0.503 -5.478 1.00 0.60 H new ATOM 0 HD13 ILE A 18 -11.459 0.547 -4.380 1.00 0.60 H new ATOM 309 N PRO A 19 -8.968 5.540 -1.735 1.00 0.36 N ATOM 310 CA PRO A 19 -8.014 5.929 -0.709 1.00 0.40 C ATOM 311 C PRO A 19 -7.626 4.712 0.133 1.00 0.43 C ATOM 312 O PRO A 19 -8.493 4.049 0.700 1.00 0.61 O ATOM 313 CB PRO A 19 -8.704 7.022 0.114 1.00 0.51 C ATOM 314 CG PRO A 19 -10.187 6.711 -0.076 1.00 0.49 C ATOM 315 CD PRO A 19 -10.237 6.216 -1.522 1.00 0.44 C ATOM 0 HA PRO A 19 -7.082 6.311 -1.126 1.00 0.40 H new ATOM 0 HB2 PRO A 19 -8.414 6.980 1.164 1.00 0.51 H new ATOM 0 HB3 PRO A 19 -8.451 8.019 -0.247 1.00 0.51 H new ATOM 0 HG2 PRO A 19 -10.536 5.953 0.625 1.00 0.49 H new ATOM 0 HG3 PRO A 19 -10.809 7.593 0.073 1.00 0.49 H new ATOM 0 HD2 PRO A 19 -11.076 5.538 -1.678 1.00 0.44 H new ATOM 0 HD3 PRO A 19 -10.364 7.045 -2.218 1.00 0.44 H new ATOM 323 N SER A 20 -6.327 4.405 0.185 1.00 0.33 N ATOM 324 CA SER A 20 -5.771 3.281 0.919 1.00 0.30 C ATOM 325 C SER A 20 -4.431 3.702 1.526 1.00 0.23 C ATOM 326 O SER A 20 -3.977 4.830 1.335 1.00 0.23 O ATOM 327 CB SER A 20 -5.597 2.068 -0.013 1.00 0.34 C ATOM 328 OG SER A 20 -6.717 1.876 -0.853 1.00 0.47 O ATOM 0 H SER A 20 -5.617 4.953 -0.300 1.00 0.33 H new ATOM 0 HA SER A 20 -6.451 2.989 1.719 1.00 0.30 H new ATOM 0 HB2 SER A 20 -4.706 2.207 -0.625 1.00 0.34 H new ATOM 0 HB3 SER A 20 -5.436 1.172 0.586 1.00 0.34 H new ATOM 0 HG SER A 20 -6.777 2.616 -1.493 1.00 0.47 H new ATOM 334 N PHE A 21 -3.794 2.768 2.232 1.00 0.21 N ATOM 335 CA PHE A 21 -2.483 2.915 2.851 1.00 0.17 C ATOM 336 C PHE A 21 -1.618 1.727 2.448 1.00 0.20 C ATOM 337 O PHE A 21 -2.145 0.632 2.257 1.00 0.23 O ATOM 338 CB PHE A 21 -2.629 2.973 4.373 1.00 0.24 C ATOM 339 CG PHE A 21 -3.278 4.244 4.874 1.00 0.27 C ATOM 340 CD1 PHE A 21 -4.679 4.357 4.897 1.00 0.45 C ATOM 341 CD2 PHE A 21 -2.482 5.349 5.223 1.00 0.30 C ATOM 342 CE1 PHE A 21 -5.282 5.566 5.278 1.00 0.66 C ATOM 343 CE2 PHE A 21 -3.084 6.540 5.658 1.00 0.49 C ATOM 344 CZ PHE A 21 -4.484 6.657 5.666 1.00 0.68 C ATOM 0 H PHE A 21 -4.200 1.846 2.394 1.00 0.21 H new ATOM 0 HA PHE A 21 -2.014 3.840 2.516 1.00 0.17 H new ATOM 0 HB2 PHE A 21 -3.219 2.119 4.705 1.00 0.24 H new ATOM 0 HB3 PHE A 21 -1.643 2.875 4.828 1.00 0.24 H new ATOM 0 HD1 PHE A 21 -5.293 3.512 4.621 1.00 0.45 H new ATOM 0 HD2 PHE A 21 -1.406 5.281 5.156 1.00 0.30 H new ATOM 0 HE1 PHE A 21 -6.358 5.658 5.273 1.00 0.66 H new ATOM 0 HE2 PHE A 21 -2.471 7.366 5.987 1.00 0.49 H new ATOM 0 HZ PHE A 21 -4.947 7.584 5.970 1.00 0.68 H new ATOM 354 N TYR A 22 -0.313 1.932 2.279 1.00 0.24 N ATOM 355 CA TYR A 22 0.648 0.909 1.915 1.00 0.25 C ATOM 356 C TYR A 22 1.960 1.243 2.619 1.00 0.21 C ATOM 357 O TYR A 22 2.123 2.365 3.105 1.00 0.21 O ATOM 358 CB TYR A 22 0.847 0.880 0.394 1.00 0.31 C ATOM 359 CG TYR A 22 1.724 1.986 -0.145 1.00 0.34 C ATOM 360 CD1 TYR A 22 1.303 3.322 -0.049 1.00 0.43 C ATOM 361 CD2 TYR A 22 3.023 1.685 -0.589 1.00 0.39 C ATOM 362 CE1 TYR A 22 2.178 4.361 -0.387 1.00 0.51 C ATOM 363 CE2 TYR A 22 3.895 2.724 -0.938 1.00 0.50 C ATOM 364 CZ TYR A 22 3.466 4.059 -0.848 1.00 0.54 C ATOM 365 OH TYR A 22 4.296 5.072 -1.211 1.00 0.67 O ATOM 0 H TYR A 22 0.113 2.851 2.398 1.00 0.24 H new ATOM 0 HA TYR A 22 0.293 -0.076 2.218 1.00 0.25 H new ATOM 0 HB2 TYR A 22 1.282 -0.080 0.116 1.00 0.31 H new ATOM 0 HB3 TYR A 22 -0.129 0.940 -0.088 1.00 0.31 H new ATOM 0 HD1 TYR A 22 0.302 3.549 0.286 1.00 0.43 H new ATOM 0 HD2 TYR A 22 3.347 0.657 -0.661 1.00 0.39 H new ATOM 0 HE1 TYR A 22 1.862 5.389 -0.293 1.00 0.51 H new ATOM 0 HE2 TYR A 22 4.896 2.499 -1.276 1.00 0.50 H new ATOM 0 HH TYR A 22 4.086 5.871 -0.685 1.00 0.67 H new ATOM 375 N TYR A 23 2.903 0.299 2.637 1.00 0.24 N ATOM 376 CA TYR A 23 4.218 0.527 3.218 1.00 0.24 C ATOM 377 C TYR A 23 5.225 0.861 2.123 1.00 0.27 C ATOM 378 O TYR A 23 5.507 0.020 1.274 1.00 0.31 O ATOM 379 CB TYR A 23 4.671 -0.685 4.033 1.00 0.24 C ATOM 380 CG TYR A 23 5.778 -0.331 5.005 1.00 0.27 C ATOM 381 CD1 TYR A 23 7.125 -0.330 4.591 1.00 0.33 C ATOM 382 CD2 TYR A 23 5.473 -0.108 6.356 1.00 0.41 C ATOM 383 CE1 TYR A 23 8.149 -0.238 5.550 1.00 0.47 C ATOM 384 CE2 TYR A 23 6.494 0.157 7.280 1.00 0.50 C ATOM 385 CZ TYR A 23 7.832 0.012 6.895 1.00 0.53 C ATOM 386 OH TYR A 23 8.808 0.043 7.844 1.00 0.72 O ATOM 0 H TYR A 23 2.774 -0.636 2.251 1.00 0.24 H new ATOM 0 HA TYR A 23 4.156 1.377 3.898 1.00 0.24 H new ATOM 0 HB2 TYR A 23 3.822 -1.091 4.582 1.00 0.24 H new ATOM 0 HB3 TYR A 23 5.017 -1.468 3.358 1.00 0.24 H new ATOM 0 HD1 TYR A 23 7.370 -0.400 3.541 1.00 0.33 H new ATOM 0 HD2 TYR A 23 4.445 -0.141 6.687 1.00 0.41 H new ATOM 0 HE1 TYR A 23 9.180 -0.360 5.252 1.00 0.47 H new ATOM 0 HE2 TYR A 23 6.249 0.471 8.284 1.00 0.50 H new ATOM 0 HH TYR A 23 8.408 0.230 8.719 1.00 0.72 H new ATOM 396 N LYS A 24 5.798 2.065 2.131 1.00 0.31 N ATOM 397 CA LYS A 24 6.896 2.367 1.228 1.00 0.41 C ATOM 398 C LYS A 24 8.193 1.902 1.880 1.00 0.43 C ATOM 399 O LYS A 24 8.608 2.459 2.892 1.00 0.74 O ATOM 400 CB LYS A 24 6.945 3.863 0.931 1.00 0.47 C ATOM 401 CG LYS A 24 8.007 4.194 -0.134 1.00 0.63 C ATOM 402 CD LYS A 24 7.362 4.439 -1.502 1.00 1.90 C ATOM 403 CE LYS A 24 8.406 4.743 -2.582 1.00 2.49 C ATOM 404 NZ LYS A 24 7.776 4.951 -3.905 1.00 3.62 N ATOM 0 H LYS A 24 5.522 2.832 2.744 1.00 0.31 H new ATOM 0 HA LYS A 24 6.755 1.848 0.280 1.00 0.41 H new ATOM 0 HB2 LYS A 24 5.967 4.199 0.587 1.00 0.47 H new ATOM 0 HB3 LYS A 24 7.165 4.410 1.848 1.00 0.47 H new ATOM 0 HG2 LYS A 24 8.568 5.078 0.170 1.00 0.63 H new ATOM 0 HG3 LYS A 24 8.721 3.373 -0.207 1.00 0.63 H new ATOM 0 HD2 LYS A 24 6.784 3.562 -1.793 1.00 1.90 H new ATOM 0 HD3 LYS A 24 6.662 5.272 -1.429 1.00 1.90 H new ATOM 0 HE2 LYS A 24 8.970 5.633 -2.303 1.00 2.49 H new ATOM 0 HE3 LYS A 24 9.118 3.920 -2.643 1.00 2.49 H new ATOM 0 HZ1 LYS A 24 8.511 5.154 -4.612 1.00 3.62 H new ATOM 0 HZ2 LYS A 24 7.258 4.093 -4.182 1.00 3.62 H new ATOM 0 HZ3 LYS A 24 7.115 5.752 -3.853 1.00 3.62 H new ATOM 418 N TRP A 25 8.871 0.935 1.265 1.00 0.42 N ATOM 419 CA TRP A 25 10.142 0.412 1.762 1.00 0.43 C ATOM 420 C TRP A 25 11.285 1.383 1.475 1.00 0.42 C ATOM 421 O TRP A 25 12.227 1.498 2.255 1.00 0.44 O ATOM 422 CB TRP A 25 10.421 -0.951 1.134 1.00 0.52 C ATOM 423 CG TRP A 25 11.463 -1.759 1.848 1.00 0.54 C ATOM 424 CD1 TRP A 25 12.728 -1.992 1.427 1.00 0.72 C ATOM 425 CD2 TRP A 25 11.338 -2.460 3.121 1.00 0.58 C ATOM 426 NE1 TRP A 25 13.402 -2.740 2.370 1.00 0.81 N ATOM 427 CE2 TRP A 25 12.594 -3.056 3.439 1.00 0.75 C ATOM 428 CE3 TRP A 25 10.276 -2.692 4.017 1.00 0.68 C ATOM 429 CZ2 TRP A 25 12.797 -3.805 4.607 1.00 0.94 C ATOM 430 CZ3 TRP A 25 10.472 -3.420 5.204 1.00 0.92 C ATOM 431 CH2 TRP A 25 11.729 -3.970 5.503 1.00 1.02 C ATOM 0 H TRP A 25 8.553 0.490 0.404 1.00 0.42 H new ATOM 0 HA TRP A 25 10.071 0.296 2.843 1.00 0.43 H new ATOM 0 HB2 TRP A 25 9.493 -1.521 1.105 1.00 0.52 H new ATOM 0 HB3 TRP A 25 10.737 -0.804 0.101 1.00 0.52 H new ATOM 0 HD1 TRP A 25 13.146 -1.645 0.494 1.00 0.72 H new ATOM 0 HE1 TRP A 25 14.378 -3.024 2.286 1.00 0.81 H new ATOM 0 HE3 TRP A 25 9.294 -2.304 3.788 1.00 0.68 H new ATOM 0 HZ2 TRP A 25 13.760 -4.248 4.814 1.00 0.94 H new ATOM 0 HZ3 TRP A 25 9.650 -3.557 5.891 1.00 0.92 H new ATOM 0 HH2 TRP A 25 11.874 -4.519 6.421 1.00 1.02 H new ATOM 442 N LYS A 26 11.191 2.096 0.350 1.00 0.42 N ATOM 443 CA LYS A 26 12.151 3.129 -0.011 1.00 0.44 C ATOM 444 C LYS A 26 12.209 4.225 1.065 1.00 0.43 C ATOM 445 O LYS A 26 13.246 4.859 1.234 1.00 0.61 O ATOM 446 CB LYS A 26 11.797 3.711 -1.388 1.00 0.53 C ATOM 447 CG LYS A 26 13.020 4.340 -2.078 1.00 0.73 C ATOM 448 CD LYS A 26 12.712 5.746 -2.617 1.00 1.98 C ATOM 449 CE LYS A 26 13.922 6.284 -3.398 1.00 2.82 C ATOM 450 NZ LYS A 26 13.802 7.726 -3.710 1.00 4.17 N ATOM 0 H LYS A 26 10.445 1.969 -0.334 1.00 0.42 H new ATOM 0 HA LYS A 26 13.144 2.684 -0.071 1.00 0.44 H new ATOM 0 HB2 LYS A 26 11.389 2.923 -2.021 1.00 0.53 H new ATOM 0 HB3 LYS A 26 11.017 4.464 -1.274 1.00 0.53 H new ATOM 0 HG2 LYS A 26 13.848 4.395 -1.371 1.00 0.73 H new ATOM 0 HG3 LYS A 26 13.344 3.699 -2.898 1.00 0.73 H new ATOM 0 HD2 LYS A 26 11.836 5.713 -3.265 1.00 1.98 H new ATOM 0 HD3 LYS A 26 12.473 6.417 -1.792 1.00 1.98 H new ATOM 0 HE2 LYS A 26 14.829 6.116 -2.817 1.00 2.82 H new ATOM 0 HE3 LYS A 26 14.029 5.723 -4.326 1.00 2.82 H new ATOM 0 HZ1 LYS A 26 14.643 8.038 -4.237 1.00 4.17 H new ATOM 0 HZ2 LYS A 26 12.952 7.887 -4.288 1.00 4.17 H new ATOM 0 HZ3 LYS A 26 13.727 8.268 -2.825 1.00 4.17 H new ATOM 464 N ALA A 27 11.090 4.453 1.767 1.00 0.31 N ATOM 465 CA ALA A 27 10.990 5.386 2.885 1.00 0.35 C ATOM 466 C ALA A 27 11.067 4.660 4.238 1.00 0.35 C ATOM 467 O ALA A 27 11.441 5.266 5.236 1.00 0.61 O ATOM 468 CB ALA A 27 9.685 6.175 2.755 1.00 0.41 C ATOM 0 H ALA A 27 10.210 3.979 1.563 1.00 0.31 H new ATOM 0 HA ALA A 27 11.836 6.073 2.851 1.00 0.35 H new ATOM 0 HB1 ALA A 27 9.599 6.876 3.585 1.00 0.41 H new ATOM 0 HB2 ALA A 27 9.685 6.725 1.814 1.00 0.41 H new ATOM 0 HB3 ALA A 27 8.840 5.486 2.773 1.00 0.41 H new ATOM 474 N LYS A 28 10.690 3.377 4.268 1.00 0.29 N ATOM 475 CA LYS A 28 10.489 2.562 5.457 1.00 0.32 C ATOM 476 C LYS A 28 9.417 3.165 6.369 1.00 0.35 C ATOM 477 O LYS A 28 9.664 3.407 7.547 1.00 0.60 O ATOM 478 CB LYS A 28 11.821 2.219 6.157 1.00 0.45 C ATOM 479 CG LYS A 28 12.520 1.021 5.492 1.00 0.72 C ATOM 480 CD LYS A 28 13.973 1.336 5.123 1.00 1.33 C ATOM 481 CE LYS A 28 14.626 0.088 4.510 1.00 2.25 C ATOM 482 NZ LYS A 28 15.893 0.411 3.824 1.00 3.26 N ATOM 0 H LYS A 28 10.508 2.856 3.410 1.00 0.29 H new ATOM 0 HA LYS A 28 10.091 1.595 5.150 1.00 0.32 H new ATOM 0 HB2 LYS A 28 12.481 3.086 6.130 1.00 0.45 H new ATOM 0 HB3 LYS A 28 11.633 1.994 7.207 1.00 0.45 H new ATOM 0 HG2 LYS A 28 12.495 0.166 6.168 1.00 0.72 H new ATOM 0 HG3 LYS A 28 11.972 0.734 4.594 1.00 0.72 H new ATOM 0 HD2 LYS A 28 14.009 2.164 4.415 1.00 1.33 H new ATOM 0 HD3 LYS A 28 14.525 1.651 6.009 1.00 1.33 H new ATOM 0 HE2 LYS A 28 14.814 -0.646 5.294 1.00 2.25 H new ATOM 0 HE3 LYS A 28 13.937 -0.372 3.802 1.00 2.25 H new ATOM 0 HZ1 LYS A 28 16.302 -0.457 3.424 1.00 3.26 H new ATOM 0 HZ2 LYS A 28 15.710 1.092 3.059 1.00 3.26 H new ATOM 0 HZ3 LYS A 28 16.560 0.826 4.505 1.00 3.26 H new ATOM 496 N GLN A 29 8.202 3.355 5.835 1.00 0.25 N ATOM 497 CA GLN A 29 7.060 3.813 6.623 1.00 0.25 C ATOM 498 C GLN A 29 5.740 3.553 5.883 1.00 0.20 C ATOM 499 O GLN A 29 5.729 3.385 4.661 1.00 0.21 O ATOM 500 CB GLN A 29 7.244 5.299 6.990 1.00 0.31 C ATOM 501 CG GLN A 29 6.101 5.830 7.869 1.00 1.91 C ATOM 502 CD GLN A 29 6.396 7.165 8.541 1.00 1.88 C ATOM 503 OE1 GLN A 29 6.081 7.344 9.715 1.00 2.63 O ATOM 504 NE2 GLN A 29 6.968 8.117 7.810 1.00 1.47 N ATOM 0 H GLN A 29 7.989 3.195 4.850 1.00 0.25 H new ATOM 0 HA GLN A 29 7.011 3.243 7.551 1.00 0.25 H new ATOM 0 HB2 GLN A 29 8.191 5.427 7.514 1.00 0.31 H new ATOM 0 HB3 GLN A 29 7.302 5.892 6.077 1.00 0.31 H new ATOM 0 HG2 GLN A 29 5.206 5.935 7.256 1.00 1.91 H new ATOM 0 HG3 GLN A 29 5.876 5.091 8.638 1.00 1.91 H new ATOM 0 HE21 GLN A 29 7.216 7.934 6.838 1.00 1.47 H new ATOM 0 HE22 GLN A 29 7.158 9.031 8.221 1.00 1.47 H new ATOM 513 N CYS A 30 4.630 3.526 6.636 1.00 0.21 N ATOM 514 CA CYS A 30 3.273 3.446 6.102 1.00 0.20 C ATOM 515 C CYS A 30 2.828 4.810 5.599 1.00 0.27 C ATOM 516 O CYS A 30 2.998 5.795 6.312 1.00 0.31 O ATOM 517 CB CYS A 30 2.315 2.998 7.199 1.00 0.26 C ATOM 518 SG CYS A 30 2.574 1.312 7.744 1.00 0.29 S ATOM 0 H CYS A 30 4.658 3.560 7.655 1.00 0.21 H new ATOM 0 HA CYS A 30 3.265 2.730 5.280 1.00 0.20 H new ATOM 0 HB2 CYS A 30 2.419 3.666 8.054 1.00 0.26 H new ATOM 0 HB3 CYS A 30 1.292 3.100 6.838 1.00 0.26 H new ATOM 523 N LEU A 31 2.245 4.871 4.401 1.00 0.29 N ATOM 524 CA LEU A 31 1.916 6.116 3.713 1.00 0.36 C ATOM 525 C LEU A 31 0.543 5.970 3.041 1.00 0.33 C ATOM 526 O LEU A 31 0.213 4.867 2.597 1.00 0.28 O ATOM 527 CB LEU A 31 2.974 6.439 2.640 1.00 0.42 C ATOM 528 CG LEU A 31 4.434 6.580 3.111 1.00 0.43 C ATOM 529 CD1 LEU A 31 5.322 6.881 1.897 1.00 0.51 C ATOM 530 CD2 LEU A 31 4.652 7.715 4.117 1.00 0.45 C ATOM 0 H LEU A 31 1.984 4.038 3.873 1.00 0.29 H new ATOM 0 HA LEU A 31 1.897 6.927 4.441 1.00 0.36 H new ATOM 0 HB2 LEU A 31 2.937 5.656 1.883 1.00 0.42 H new ATOM 0 HB3 LEU A 31 2.686 7.369 2.150 1.00 0.42 H new ATOM 0 HG LEU A 31 4.686 5.640 3.601 1.00 0.43 H new ATOM 0 HD11 LEU A 31 6.358 6.983 2.220 1.00 0.51 H new ATOM 0 HD12 LEU A 31 5.245 6.065 1.178 1.00 0.51 H new ATOM 0 HD13 LEU A 31 4.995 7.809 1.429 1.00 0.51 H new ATOM 0 HD21 LEU A 31 5.703 7.752 4.402 1.00 0.45 H new ATOM 0 HD22 LEU A 31 4.366 8.664 3.663 1.00 0.45 H new ATOM 0 HD23 LEU A 31 4.042 7.538 5.003 1.00 0.45 H new ATOM 542 N PRO A 32 -0.254 7.053 2.962 1.00 0.39 N ATOM 543 CA PRO A 32 -1.522 7.073 2.241 1.00 0.37 C ATOM 544 C PRO A 32 -1.306 7.088 0.723 1.00 0.33 C ATOM 545 O PRO A 32 -0.237 7.478 0.252 1.00 0.44 O ATOM 546 CB PRO A 32 -2.233 8.353 2.696 1.00 0.47 C ATOM 547 CG PRO A 32 -1.100 9.284 3.130 1.00 0.50 C ATOM 548 CD PRO A 32 0.001 8.336 3.603 1.00 0.46 C ATOM 0 HA PRO A 32 -2.109 6.180 2.455 1.00 0.37 H new ATOM 0 HB2 PRO A 32 -2.819 8.791 1.888 1.00 0.47 H new ATOM 0 HB3 PRO A 32 -2.921 8.155 3.518 1.00 0.47 H new ATOM 0 HG2 PRO A 32 -0.760 9.910 2.305 1.00 0.50 H new ATOM 0 HG3 PRO A 32 -1.419 9.955 3.928 1.00 0.50 H new ATOM 0 HD2 PRO A 32 0.985 8.717 3.330 1.00 0.46 H new ATOM 0 HD3 PRO A 32 -0.012 8.237 4.688 1.00 0.46 H new ATOM 556 N PHE A 33 -2.332 6.692 -0.041 1.00 0.25 N ATOM 557 CA PHE A 33 -2.384 6.806 -1.498 1.00 0.25 C ATOM 558 C PHE A 33 -3.812 6.554 -1.985 1.00 0.19 C ATOM 559 O PHE A 33 -4.676 6.225 -1.177 1.00 0.29 O ATOM 560 CB PHE A 33 -1.419 5.816 -2.169 1.00 0.35 C ATOM 561 CG PHE A 33 -1.857 4.361 -2.152 1.00 0.37 C ATOM 562 CD1 PHE A 33 -1.979 3.683 -0.929 1.00 0.36 C ATOM 563 CD2 PHE A 33 -2.057 3.654 -3.355 1.00 0.56 C ATOM 564 CE1 PHE A 33 -2.172 2.297 -0.917 1.00 0.49 C ATOM 565 CE2 PHE A 33 -2.159 2.253 -3.341 1.00 0.65 C ATOM 566 CZ PHE A 33 -2.188 1.576 -2.114 1.00 0.61 C ATOM 0 H PHE A 33 -3.173 6.271 0.353 1.00 0.25 H new ATOM 0 HA PHE A 33 -2.077 7.815 -1.773 1.00 0.25 H new ATOM 0 HB2 PHE A 33 -1.275 6.122 -3.205 1.00 0.35 H new ATOM 0 HB3 PHE A 33 -0.449 5.891 -1.677 1.00 0.35 H new ATOM 0 HD1 PHE A 33 -1.924 4.230 0.001 1.00 0.36 H new ATOM 0 HD2 PHE A 33 -2.132 4.190 -4.289 1.00 0.56 H new ATOM 0 HE1 PHE A 33 -2.309 1.782 0.022 1.00 0.49 H new ATOM 0 HE2 PHE A 33 -2.215 1.702 -4.268 1.00 0.65 H new ATOM 0 HZ PHE A 33 -2.223 0.497 -2.094 1.00 0.61 H new ATOM 576 N ASP A 34 -4.037 6.655 -3.300 1.00 0.18 N ATOM 577 CA ASP A 34 -5.255 6.215 -3.965 1.00 0.21 C ATOM 578 C ASP A 34 -4.899 4.969 -4.765 1.00 0.26 C ATOM 579 O ASP A 34 -4.116 5.058 -5.707 1.00 0.37 O ATOM 580 CB ASP A 34 -5.781 7.311 -4.905 1.00 0.30 C ATOM 581 CG ASP A 34 -6.826 8.179 -4.227 1.00 0.52 C ATOM 582 OD1 ASP A 34 -7.967 7.679 -4.106 1.00 1.91 O ATOM 583 OD2 ASP A 34 -6.473 9.319 -3.861 1.00 1.67 O ATOM 0 H ASP A 34 -3.354 7.057 -3.943 1.00 0.18 H new ATOM 0 HA ASP A 34 -6.036 6.003 -3.235 1.00 0.21 H new ATOM 0 HB2 ASP A 34 -4.951 7.934 -5.238 1.00 0.30 H new ATOM 0 HB3 ASP A 34 -6.211 6.851 -5.795 1.00 0.30 H new ATOM 588 N TYR A 35 -5.443 3.811 -4.398 1.00 0.24 N ATOM 589 CA TYR A 35 -5.301 2.589 -5.173 1.00 0.24 C ATOM 590 C TYR A 35 -6.259 2.628 -6.358 1.00 0.25 C ATOM 591 O TYR A 35 -7.249 3.359 -6.335 1.00 0.28 O ATOM 592 CB TYR A 35 -5.608 1.384 -4.279 1.00 0.23 C ATOM 593 CG TYR A 35 -5.624 0.027 -4.972 1.00 0.25 C ATOM 594 CD1 TYR A 35 -4.557 -0.392 -5.785 1.00 0.32 C ATOM 595 CD2 TYR A 35 -6.601 -0.911 -4.612 1.00 0.42 C ATOM 596 CE1 TYR A 35 -4.606 -1.641 -6.429 1.00 0.43 C ATOM 597 CE2 TYR A 35 -6.598 -2.201 -5.171 1.00 0.52 C ATOM 598 CZ TYR A 35 -5.629 -2.554 -6.118 1.00 0.52 C ATOM 599 OH TYR A 35 -5.487 -3.876 -6.418 1.00 0.88 O ATOM 0 H TYR A 35 -5.997 3.697 -3.549 1.00 0.24 H new ATOM 0 HA TYR A 35 -4.281 2.502 -5.547 1.00 0.24 H new ATOM 0 HB2 TYR A 35 -4.869 1.353 -3.478 1.00 0.23 H new ATOM 0 HB3 TYR A 35 -6.579 1.542 -3.810 1.00 0.23 H new ATOM 0 HD1 TYR A 35 -3.697 0.247 -5.916 1.00 0.32 H new ATOM 0 HD2 TYR A 35 -7.364 -0.640 -3.898 1.00 0.42 H new ATOM 0 HE1 TYR A 35 -3.857 -1.899 -7.163 1.00 0.43 H new ATOM 0 HE2 TYR A 35 -7.344 -2.921 -4.869 1.00 0.52 H new ATOM 0 HH TYR A 35 -6.348 -4.239 -6.712 1.00 0.88 H new ATOM 609 N SER A 36 -5.992 1.802 -7.373 1.00 0.38 N ATOM 610 CA SER A 36 -6.956 1.552 -8.418 1.00 0.58 C ATOM 611 C SER A 36 -7.960 0.490 -7.948 1.00 0.73 C ATOM 612 O SER A 36 -9.101 0.791 -7.621 1.00 1.10 O ATOM 613 CB SER A 36 -6.244 1.174 -9.724 1.00 0.64 C ATOM 614 OG SER A 36 -5.603 -0.088 -9.669 1.00 0.60 O ATOM 0 H SER A 36 -5.111 1.300 -7.483 1.00 0.38 H new ATOM 0 HA SER A 36 -7.522 2.459 -8.630 1.00 0.58 H new ATOM 0 HB2 SER A 36 -6.970 1.170 -10.537 1.00 0.64 H new ATOM 0 HB3 SER A 36 -5.505 1.939 -9.961 1.00 0.64 H new ATOM 0 HG SER A 36 -4.830 -0.036 -9.069 1.00 0.60 H new ATOM 620 N GLY A 37 -7.542 -0.771 -7.961 1.00 0.70 N ATOM 621 CA GLY A 37 -8.426 -1.921 -7.855 1.00 0.77 C ATOM 622 C GLY A 37 -7.749 -3.130 -8.483 1.00 0.79 C ATOM 623 O GLY A 37 -7.691 -4.203 -7.882 1.00 1.23 O ATOM 0 H GLY A 37 -6.558 -1.025 -8.047 1.00 0.70 H new ATOM 0 HA2 GLY A 37 -8.658 -2.121 -6.809 1.00 0.77 H new ATOM 0 HA3 GLY A 37 -9.371 -1.716 -8.358 1.00 0.77 H new ATOM 627 N CYS A 38 -7.203 -2.934 -9.684 1.00 0.57 N ATOM 628 CA CYS A 38 -6.660 -3.990 -10.523 1.00 0.56 C ATOM 629 C CYS A 38 -5.140 -3.947 -10.449 1.00 0.54 C ATOM 630 O CYS A 38 -4.555 -2.909 -10.147 1.00 0.96 O ATOM 631 CB CYS A 38 -7.079 -3.773 -11.980 1.00 0.78 C ATOM 632 SG CYS A 38 -8.719 -3.075 -12.285 1.00 1.34 S ATOM 0 H CYS A 38 -7.127 -2.009 -10.107 1.00 0.57 H new ATOM 0 HA CYS A 38 -7.037 -4.951 -10.174 1.00 0.56 H new ATOM 0 HB2 CYS A 38 -6.343 -3.118 -12.447 1.00 0.78 H new ATOM 0 HB3 CYS A 38 -7.022 -4.733 -12.492 1.00 0.78 H new ATOM 637 N GLY A 39 -4.479 -5.068 -10.734 1.00 0.58 N ATOM 638 CA GLY A 39 -3.029 -5.116 -10.841 1.00 0.58 C ATOM 639 C GLY A 39 -2.283 -4.881 -9.528 1.00 0.79 C ATOM 640 O GLY A 39 -1.057 -4.995 -9.533 1.00 1.66 O ATOM 0 H GLY A 39 -4.936 -5.965 -10.896 1.00 0.58 H new ATOM 0 HA2 GLY A 39 -2.740 -6.089 -11.238 1.00 0.58 H new ATOM 0 HA3 GLY A 39 -2.707 -4.368 -11.565 1.00 0.58 H new ATOM 644 N GLY A 40 -2.961 -4.487 -8.441 1.00 0.46 N ATOM 645 CA GLY A 40 -2.353 -4.229 -7.148 1.00 0.51 C ATOM 646 C GLY A 40 -1.600 -5.443 -6.621 1.00 0.77 C ATOM 647 O GLY A 40 -1.772 -6.563 -7.094 1.00 1.63 O ATOM 0 H GLY A 40 -3.970 -4.338 -8.447 1.00 0.46 H new ATOM 0 HA2 GLY A 40 -1.668 -3.385 -7.231 1.00 0.51 H new ATOM 0 HA3 GLY A 40 -3.126 -3.943 -6.434 1.00 0.51 H new ATOM 651 N ASN A 41 -0.777 -5.201 -5.607 1.00 0.40 N ATOM 652 CA ASN A 41 0.115 -6.185 -5.016 1.00 0.41 C ATOM 653 C ASN A 41 -0.450 -6.621 -3.662 1.00 0.53 C ATOM 654 O ASN A 41 -1.642 -6.421 -3.432 1.00 0.84 O ATOM 655 CB ASN A 41 1.502 -5.546 -4.920 1.00 0.35 C ATOM 656 CG ASN A 41 1.545 -4.316 -4.014 1.00 0.35 C ATOM 657 OD1 ASN A 41 0.593 -4.030 -3.297 1.00 0.48 O ATOM 658 ND2 ASN A 41 2.632 -3.559 -4.062 1.00 0.50 N ATOM 0 H ASN A 41 -0.712 -4.286 -5.162 1.00 0.40 H new ATOM 0 HA ASN A 41 0.200 -7.089 -5.620 1.00 0.41 H new ATOM 0 HB2 ASN A 41 2.210 -6.287 -4.548 1.00 0.35 H new ATOM 0 HB3 ASN A 41 1.833 -5.263 -5.919 1.00 0.35 H new ATOM 0 HD21 ASN A 41 2.691 -2.714 -3.493 1.00 0.50 H new ATOM 0 HD22 ASN A 41 3.410 -3.821 -4.668 1.00 0.50 H new ATOM 665 N ALA A 42 0.371 -7.116 -2.730 1.00 0.40 N ATOM 666 CA ALA A 42 -0.115 -7.477 -1.390 1.00 0.40 C ATOM 667 C ALA A 42 0.198 -6.415 -0.330 1.00 0.40 C ATOM 668 O ALA A 42 0.085 -6.682 0.862 1.00 0.77 O ATOM 669 CB ALA A 42 0.413 -8.867 -1.023 1.00 0.49 C ATOM 0 H ALA A 42 1.368 -7.276 -2.875 1.00 0.40 H new ATOM 0 HA ALA A 42 -1.204 -7.515 -1.415 1.00 0.40 H new ATOM 0 HB1 ALA A 42 0.056 -9.141 -0.030 1.00 0.49 H new ATOM 0 HB2 ALA A 42 0.056 -9.596 -1.751 1.00 0.49 H new ATOM 0 HB3 ALA A 42 1.503 -8.855 -1.026 1.00 0.49 H new ATOM 675 N ASN A 43 0.544 -5.200 -0.760 1.00 0.37 N ATOM 676 CA ASN A 43 0.807 -4.053 0.096 1.00 0.43 C ATOM 677 C ASN A 43 -0.380 -3.091 -0.056 1.00 0.52 C ATOM 678 O ASN A 43 -0.285 -2.078 -0.747 1.00 0.63 O ATOM 679 CB ASN A 43 2.160 -3.446 -0.335 1.00 0.40 C ATOM 680 CG ASN A 43 2.835 -2.579 0.708 1.00 0.37 C ATOM 681 OD1 ASN A 43 2.274 -2.304 1.762 1.00 0.38 O ATOM 682 ND2 ASN A 43 4.048 -2.118 0.409 1.00 0.36 N ATOM 0 H ASN A 43 0.651 -4.985 -1.751 1.00 0.37 H new ATOM 0 HA ASN A 43 0.892 -4.306 1.153 1.00 0.43 H new ATOM 0 HB2 ASN A 43 2.836 -4.258 -0.603 1.00 0.40 H new ATOM 0 HB3 ASN A 43 2.004 -2.851 -1.235 1.00 0.40 H new ATOM 0 HD21 ASN A 43 4.541 -1.515 1.067 1.00 0.36 H new ATOM 0 HD22 ASN A 43 4.484 -2.368 -0.478 1.00 0.36 H new ATOM 689 N ARG A 44 -1.546 -3.443 0.501 1.00 0.54 N ATOM 690 CA ARG A 44 -2.668 -2.515 0.693 1.00 0.42 C ATOM 691 C ARG A 44 -3.209 -2.692 2.109 1.00 0.29 C ATOM 692 O ARG A 44 -3.280 -3.818 2.594 1.00 0.55 O ATOM 693 CB ARG A 44 -3.839 -2.790 -0.270 1.00 0.90 C ATOM 694 CG ARG A 44 -4.300 -1.592 -1.117 1.00 0.54 C ATOM 695 CD ARG A 44 -3.829 -1.582 -2.574 1.00 0.46 C ATOM 696 NE ARG A 44 -4.120 -2.805 -3.325 1.00 0.98 N ATOM 697 CZ ARG A 44 -3.331 -3.875 -3.419 1.00 2.38 C ATOM 698 NH1 ARG A 44 -2.155 -3.896 -2.791 1.00 3.99 N ATOM 699 NH2 ARG A 44 -3.717 -4.926 -4.145 1.00 3.06 N ATOM 0 H ARG A 44 -1.739 -4.388 0.834 1.00 0.54 H new ATOM 0 HA ARG A 44 -2.288 -1.511 0.506 1.00 0.42 H new ATOM 0 HB2 ARG A 44 -3.550 -3.598 -0.943 1.00 0.90 H new ATOM 0 HB3 ARG A 44 -4.688 -3.148 0.312 1.00 0.90 H new ATOM 0 HG2 ARG A 44 -5.390 -1.563 -1.107 1.00 0.54 H new ATOM 0 HG3 ARG A 44 -3.953 -0.677 -0.637 1.00 0.54 H new ATOM 0 HD2 ARG A 44 -4.295 -0.740 -3.085 1.00 0.46 H new ATOM 0 HD3 ARG A 44 -2.753 -1.410 -2.591 1.00 0.46 H new ATOM 0 HE ARG A 44 -5.010 -2.841 -3.823 1.00 0.98 H new ATOM 0 HH11 ARG A 44 -1.858 -3.092 -2.238 1.00 3.99 H new ATOM 0 HH12 ARG A 44 -1.552 -4.716 -2.864 1.00 3.99 H new ATOM 0 HH21 ARG A 44 -4.615 -4.910 -4.628 1.00 3.06 H new ATOM 0 HH22 ARG A 44 -3.114 -5.745 -4.217 1.00 3.06 H new ATOM 713 N PHE A 45 -3.660 -1.589 2.704 1.00 0.25 N ATOM 714 CA PHE A 45 -4.313 -1.513 3.998 1.00 0.30 C ATOM 715 C PHE A 45 -5.385 -0.443 3.900 1.00 0.27 C ATOM 716 O PHE A 45 -5.191 0.556 3.203 1.00 0.26 O ATOM 717 CB PHE A 45 -3.270 -1.146 5.048 1.00 0.37 C ATOM 718 CG PHE A 45 -2.159 -2.167 5.126 1.00 0.40 C ATOM 719 CD1 PHE A 45 -2.414 -3.400 5.742 1.00 0.48 C ATOM 720 CD2 PHE A 45 -0.980 -1.990 4.383 1.00 0.37 C ATOM 721 CE1 PHE A 45 -1.455 -4.423 5.702 1.00 0.56 C ATOM 722 CE2 PHE A 45 -0.033 -3.022 4.307 1.00 0.45 C ATOM 723 CZ PHE A 45 -0.272 -4.238 4.969 1.00 0.58 C ATOM 0 H PHE A 45 -3.571 -0.673 2.264 1.00 0.25 H new ATOM 0 HA PHE A 45 -4.767 -2.462 4.282 1.00 0.30 H new ATOM 0 HB2 PHE A 45 -2.848 -0.169 4.813 1.00 0.37 H new ATOM 0 HB3 PHE A 45 -3.752 -1.060 6.022 1.00 0.37 H new ATOM 0 HD1 PHE A 45 -3.353 -3.563 6.250 1.00 0.48 H new ATOM 0 HD2 PHE A 45 -0.802 -1.057 3.869 1.00 0.37 H new ATOM 0 HE1 PHE A 45 -1.626 -5.348 6.232 1.00 0.56 H new ATOM 0 HE2 PHE A 45 0.877 -2.882 3.742 1.00 0.45 H new ATOM 0 HZ PHE A 45 0.457 -5.033 4.914 1.00 0.58 H new ATOM 733 N LYS A 46 -6.512 -0.637 4.584 1.00 0.36 N ATOM 734 CA LYS A 46 -7.537 0.368 4.649 1.00 0.36 C ATOM 735 C LYS A 46 -7.082 1.488 5.588 1.00 0.42 C ATOM 736 O LYS A 46 -7.540 2.620 5.454 1.00 0.52 O ATOM 737 CB LYS A 46 -8.819 -0.318 5.124 1.00 0.46 C ATOM 738 CG LYS A 46 -9.907 0.730 5.294 1.00 2.50 C ATOM 739 CD LYS A 46 -11.344 0.192 5.268 1.00 2.69 C ATOM 740 CE LYS A 46 -11.678 -0.757 6.430 1.00 3.79 C ATOM 741 NZ LYS A 46 -11.059 -2.094 6.293 1.00 4.21 N ATOM 0 H LYS A 46 -6.726 -1.491 5.099 1.00 0.36 H new ATOM 0 HA LYS A 46 -7.727 0.827 3.679 1.00 0.36 H new ATOM 0 HB2 LYS A 46 -9.132 -1.072 4.402 1.00 0.46 H new ATOM 0 HB3 LYS A 46 -8.642 -0.834 6.068 1.00 0.46 H new ATOM 0 HG2 LYS A 46 -9.747 1.246 6.240 1.00 2.50 H new ATOM 0 HG3 LYS A 46 -9.800 1.473 4.504 1.00 2.50 H new ATOM 0 HD2 LYS A 46 -12.036 1.034 5.289 1.00 2.69 H new ATOM 0 HD3 LYS A 46 -11.508 -0.332 4.326 1.00 2.69 H new ATOM 0 HE2 LYS A 46 -11.347 -0.305 7.365 1.00 3.79 H new ATOM 0 HE3 LYS A 46 -12.760 -0.871 6.497 1.00 3.79 H new ATOM 0 HZ1 LYS A 46 -11.717 -2.819 6.645 1.00 4.21 H new ATOM 0 HZ2 LYS A 46 -10.846 -2.277 5.292 1.00 4.21 H new ATOM 0 HZ3 LYS A 46 -10.179 -2.127 6.846 1.00 4.21 H new ATOM 755 N THR A 47 -6.217 1.167 6.553 1.00 0.41 N ATOM 756 CA THR A 47 -5.821 2.086 7.609 1.00 0.42 C ATOM 757 C THR A 47 -4.300 2.145 7.717 1.00 0.40 C ATOM 758 O THR A 47 -3.582 1.229 7.306 1.00 0.49 O ATOM 759 CB THR A 47 -6.434 1.636 8.941 1.00 0.44 C ATOM 760 OG1 THR A 47 -5.809 0.433 9.301 1.00 0.59 O ATOM 761 CG2 THR A 47 -7.949 1.424 8.871 1.00 0.44 C ATOM 0 H THR A 47 -5.771 0.252 6.619 1.00 0.41 H new ATOM 0 HA THR A 47 -6.187 3.084 7.369 1.00 0.42 H new ATOM 0 HB THR A 47 -6.273 2.423 9.678 1.00 0.44 H new ATOM 0 HG1 THR A 47 -6.291 0.025 10.050 1.00 0.59 H new ATOM 0 HG21 THR A 47 -8.317 1.107 9.847 1.00 0.44 H new ATOM 0 HG22 THR A 47 -8.434 2.357 8.586 1.00 0.44 H new ATOM 0 HG23 THR A 47 -8.175 0.657 8.131 1.00 0.44 H new ATOM 769 N ILE A 48 -3.816 3.224 8.332 1.00 0.36 N ATOM 770 CA ILE A 48 -2.427 3.321 8.733 1.00 0.33 C ATOM 771 C ILE A 48 -2.117 2.274 9.800 1.00 0.27 C ATOM 772 O ILE A 48 -1.004 1.764 9.824 1.00 0.31 O ATOM 773 CB ILE A 48 -2.096 4.753 9.201 1.00 0.39 C ATOM 774 CG1 ILE A 48 -0.589 5.051 9.151 1.00 0.59 C ATOM 775 CG2 ILE A 48 -2.584 4.995 10.633 1.00 0.39 C ATOM 776 CD1 ILE A 48 -0.132 5.385 7.733 1.00 1.18 C ATOM 0 H ILE A 48 -4.376 4.045 8.561 1.00 0.36 H new ATOM 0 HA ILE A 48 -1.787 3.113 7.875 1.00 0.33 H new ATOM 0 HB ILE A 48 -2.613 5.419 8.510 1.00 0.39 H new ATOM 0 HG12 ILE A 48 -0.360 5.885 9.814 1.00 0.59 H new ATOM 0 HG13 ILE A 48 -0.034 4.188 9.520 1.00 0.59 H new ATOM 0 HG21 ILE A 48 -2.336 6.013 10.935 1.00 0.39 H new ATOM 0 HG22 ILE A 48 -3.664 4.856 10.678 1.00 0.39 H new ATOM 0 HG23 ILE A 48 -2.099 4.289 11.307 1.00 0.39 H new ATOM 0 HD11 ILE A 48 0.938 5.590 7.735 1.00 1.18 H new ATOM 0 HD12 ILE A 48 -0.339 4.540 7.076 1.00 1.18 H new ATOM 0 HD13 ILE A 48 -0.669 6.263 7.375 1.00 1.18 H new ATOM 788 N GLU A 49 -3.061 1.962 10.700 1.00 0.24 N ATOM 789 CA GLU A 49 -2.780 1.023 11.779 1.00 0.27 C ATOM 790 C GLU A 49 -2.614 -0.390 11.239 1.00 0.30 C ATOM 791 O GLU A 49 -1.720 -1.105 11.680 1.00 0.35 O ATOM 792 CB GLU A 49 -3.767 1.138 12.954 1.00 0.35 C ATOM 793 CG GLU A 49 -5.258 0.893 12.670 1.00 2.12 C ATOM 794 CD GLU A 49 -5.622 -0.553 12.347 1.00 4.06 C ATOM 795 OE1 GLU A 49 -4.974 -1.466 12.903 1.00 4.96 O ATOM 796 OE2 GLU A 49 -6.552 -0.710 11.528 1.00 5.54 O ATOM 0 H GLU A 49 -4.008 2.342 10.698 1.00 0.24 H new ATOM 0 HA GLU A 49 -1.821 1.300 12.217 1.00 0.27 H new ATOM 0 HB2 GLU A 49 -3.453 0.433 13.724 1.00 0.35 H new ATOM 0 HB3 GLU A 49 -3.667 2.137 13.377 1.00 0.35 H new ATOM 0 HG2 GLU A 49 -5.835 1.212 13.538 1.00 2.12 H new ATOM 0 HG3 GLU A 49 -5.562 1.524 11.835 1.00 2.12 H new ATOM 803 N GLU A 50 -3.412 -0.775 10.244 1.00 0.34 N ATOM 804 CA GLU A 50 -3.354 -2.111 9.679 1.00 0.46 C ATOM 805 C GLU A 50 -2.023 -2.275 8.935 1.00 0.51 C ATOM 806 O GLU A 50 -1.378 -3.319 9.019 1.00 0.78 O ATOM 807 CB GLU A 50 -4.607 -2.300 8.814 1.00 0.63 C ATOM 808 CG GLU A 50 -4.983 -3.720 8.381 1.00 1.21 C ATOM 809 CD GLU A 50 -6.105 -3.679 7.330 1.00 2.61 C ATOM 810 OE1 GLU A 50 -6.105 -2.748 6.483 1.00 4.00 O ATOM 811 OE2 GLU A 50 -6.978 -4.569 7.409 1.00 3.20 O ATOM 0 H GLU A 50 -4.111 -0.170 9.813 1.00 0.34 H new ATOM 0 HA GLU A 50 -3.367 -2.899 10.432 1.00 0.46 H new ATOM 0 HB2 GLU A 50 -5.454 -1.884 9.360 1.00 0.63 H new ATOM 0 HB3 GLU A 50 -4.482 -1.700 7.913 1.00 0.63 H new ATOM 0 HG2 GLU A 50 -4.109 -4.225 7.970 1.00 1.21 H new ATOM 0 HG3 GLU A 50 -5.307 -4.297 9.247 1.00 1.21 H new ATOM 818 N CYS A 51 -1.547 -1.208 8.284 1.00 0.33 N ATOM 819 CA CYS A 51 -0.197 -1.195 7.739 1.00 0.27 C ATOM 820 C CYS A 51 0.856 -1.279 8.843 1.00 0.24 C ATOM 821 O CYS A 51 1.700 -2.182 8.847 1.00 0.30 O ATOM 822 CB CYS A 51 0.005 0.042 6.861 1.00 0.27 C ATOM 823 SG CYS A 51 1.680 0.216 6.225 1.00 0.27 S ATOM 0 H CYS A 51 -2.077 -0.351 8.126 1.00 0.33 H new ATOM 0 HA CYS A 51 -0.071 -2.081 7.117 1.00 0.27 H new ATOM 0 HB2 CYS A 51 -0.689 -0.002 6.022 1.00 0.27 H new ATOM 0 HB3 CYS A 51 -0.249 0.931 7.438 1.00 0.27 H new ATOM 828 N ARG A 52 0.820 -0.325 9.777 1.00 0.22 N ATOM 829 CA ARG A 52 1.813 -0.217 10.827 1.00 0.25 C ATOM 830 C ARG A 52 1.934 -1.541 11.576 1.00 0.29 C ATOM 831 O ARG A 52 3.041 -2.031 11.726 1.00 0.34 O ATOM 832 CB ARG A 52 1.494 0.994 11.718 1.00 0.37 C ATOM 833 CG ARG A 52 2.684 1.358 12.614 1.00 0.56 C ATOM 834 CD ARG A 52 2.537 2.743 13.258 1.00 0.79 C ATOM 835 NE ARG A 52 2.671 3.820 12.257 1.00 1.10 N ATOM 836 CZ ARG A 52 2.999 5.098 12.522 1.00 2.20 C ATOM 837 NH1 ARG A 52 3.128 5.504 13.791 1.00 2.49 N ATOM 838 NH2 ARG A 52 3.198 5.961 11.519 1.00 3.41 N ATOM 0 H ARG A 52 0.096 0.392 9.819 1.00 0.22 H new ATOM 0 HA ARG A 52 2.801 -0.030 10.407 1.00 0.25 H new ATOM 0 HB2 ARG A 52 1.232 1.848 11.094 1.00 0.37 H new ATOM 0 HB3 ARG A 52 0.625 0.773 12.337 1.00 0.37 H new ATOM 0 HG2 ARG A 52 2.788 0.607 13.397 1.00 0.56 H new ATOM 0 HG3 ARG A 52 3.600 1.331 12.024 1.00 0.56 H new ATOM 0 HD2 ARG A 52 1.566 2.817 13.747 1.00 0.79 H new ATOM 0 HD3 ARG A 52 3.294 2.868 14.032 1.00 0.79 H new ATOM 0 HE ARG A 52 2.500 3.575 11.282 1.00 1.10 H new ATOM 0 HH11 ARG A 52 2.978 4.845 14.555 1.00 2.49 H new ATOM 0 HH12 ARG A 52 3.377 6.472 13.994 1.00 2.49 H new ATOM 0 HH21 ARG A 52 3.101 5.650 10.552 1.00 3.41 H new ATOM 0 HH22 ARG A 52 3.447 6.929 11.721 1.00 3.41 H new ATOM 852 N ARG A 53 0.826 -2.157 11.984 1.00 0.32 N ATOM 853 CA ARG A 53 0.864 -3.388 12.768 1.00 0.41 C ATOM 854 C ARG A 53 1.436 -4.563 11.965 1.00 0.40 C ATOM 855 O ARG A 53 1.949 -5.516 12.543 1.00 0.52 O ATOM 856 CB ARG A 53 -0.537 -3.712 13.310 1.00 0.56 C ATOM 857 CG ARG A 53 -1.436 -4.280 12.212 1.00 2.56 C ATOM 858 CD ARG A 53 -2.900 -4.381 12.634 1.00 3.73 C ATOM 859 NE ARG A 53 -3.103 -5.439 13.629 1.00 3.91 N ATOM 860 CZ ARG A 53 -4.281 -6.052 13.816 1.00 5.25 C ATOM 861 NH1 ARG A 53 -5.382 -5.558 13.238 1.00 6.36 N ATOM 862 NH2 ARG A 53 -4.345 -7.157 14.567 1.00 5.96 N ATOM 0 H ARG A 53 -0.115 -1.820 11.782 1.00 0.32 H new ATOM 0 HA ARG A 53 1.537 -3.229 13.611 1.00 0.41 H new ATOM 0 HB2 ARG A 53 -0.457 -4.430 14.126 1.00 0.56 H new ATOM 0 HB3 ARG A 53 -0.988 -2.810 13.723 1.00 0.56 H new ATOM 0 HG2 ARG A 53 -1.361 -3.649 11.326 1.00 2.56 H new ATOM 0 HG3 ARG A 53 -1.076 -5.269 11.930 1.00 2.56 H new ATOM 0 HD2 ARG A 53 -3.227 -3.426 13.045 1.00 3.73 H new ATOM 0 HD3 ARG A 53 -3.519 -4.580 11.759 1.00 3.73 H new ATOM 0 HE ARG A 53 -2.311 -5.722 14.206 1.00 3.91 H new ATOM 0 HH11 ARG A 53 -5.322 -4.720 12.659 1.00 6.36 H new ATOM 0 HH12 ARG A 53 -6.281 -6.019 13.376 1.00 6.36 H new ATOM 0 HH21 ARG A 53 -3.499 -7.532 14.996 1.00 5.96 H new ATOM 0 HH22 ARG A 53 -5.240 -7.625 14.711 1.00 5.96 H new ATOM 876 N THR A 54 1.285 -4.542 10.635 1.00 0.35 N ATOM 877 CA THR A 54 1.843 -5.588 9.797 1.00 0.39 C ATOM 878 C THR A 54 3.359 -5.443 9.755 1.00 0.33 C ATOM 879 O THR A 54 4.079 -6.417 9.987 1.00 0.40 O ATOM 880 CB THR A 54 1.208 -5.559 8.398 1.00 0.45 C ATOM 881 OG1 THR A 54 -0.087 -6.119 8.464 1.00 0.64 O ATOM 882 CG2 THR A 54 2.019 -6.350 7.368 1.00 0.77 C ATOM 0 H THR A 54 0.783 -3.814 10.127 1.00 0.35 H new ATOM 0 HA THR A 54 1.612 -6.566 10.220 1.00 0.39 H new ATOM 0 HB THR A 54 1.179 -4.517 8.080 1.00 0.45 H new ATOM 0 HG1 THR A 54 -0.741 -5.411 8.643 1.00 0.64 H new ATOM 0 HG21 THR A 54 1.526 -6.296 6.398 1.00 0.77 H new ATOM 0 HG22 THR A 54 3.020 -5.926 7.290 1.00 0.77 H new ATOM 0 HG23 THR A 54 2.089 -7.391 7.682 1.00 0.77 H new ATOM 890 N CYS A 55 3.868 -4.267 9.379 1.00 0.27 N ATOM 891 CA CYS A 55 5.299 -4.143 9.127 1.00 0.29 C ATOM 892 C CYS A 55 6.083 -3.796 10.395 1.00 0.36 C ATOM 893 O CYS A 55 7.124 -4.397 10.649 1.00 0.48 O ATOM 894 CB CYS A 55 5.582 -3.215 7.950 1.00 0.39 C ATOM 895 SG CYS A 55 7.044 -3.731 7.008 1.00 1.54 S ATOM 0 H CYS A 55 3.327 -3.413 9.246 1.00 0.27 H new ATOM 0 HA CYS A 55 5.670 -5.123 8.827 1.00 0.29 H new ATOM 0 HB2 CYS A 55 4.715 -3.194 7.290 1.00 0.39 H new ATOM 0 HB3 CYS A 55 5.728 -2.199 8.317 1.00 0.39 H new ATOM 900 N VAL A 56 5.559 -2.849 11.174 1.00 0.41 N ATOM 901 CA VAL A 56 6.053 -2.370 12.461 1.00 0.53 C ATOM 902 C VAL A 56 5.290 -3.135 13.562 1.00 0.63 C ATOM 903 O VAL A 56 4.416 -3.944 13.259 1.00 0.73 O ATOM 904 CB VAL A 56 5.826 -0.833 12.529 1.00 0.52 C ATOM 905 CG1 VAL A 56 6.554 -0.127 13.684 1.00 0.74 C ATOM 906 CG2 VAL A 56 6.248 -0.142 11.222 1.00 0.52 C ATOM 0 H VAL A 56 4.709 -2.359 10.896 1.00 0.41 H new ATOM 0 HA VAL A 56 7.120 -2.549 12.597 1.00 0.53 H new ATOM 0 HB VAL A 56 4.754 -0.738 12.700 1.00 0.52 H new ATOM 0 HG11 VAL A 56 6.338 0.941 13.652 1.00 0.74 H new ATOM 0 HG12 VAL A 56 6.213 -0.538 14.634 1.00 0.74 H new ATOM 0 HG13 VAL A 56 7.628 -0.283 13.586 1.00 0.74 H new ATOM 0 HG21 VAL A 56 6.075 0.931 11.306 1.00 0.52 H new ATOM 0 HG22 VAL A 56 7.307 -0.326 11.038 1.00 0.52 H new ATOM 0 HG23 VAL A 56 5.662 -0.540 10.394 1.00 0.52 H new ATOM 916 N GLY A 57 5.595 -2.874 14.834 1.00 0.78 N ATOM 917 CA GLY A 57 4.920 -3.510 15.957 1.00 1.03 C ATOM 918 C GLY A 57 5.399 -4.948 16.137 1.00 2.96 C ATOM 919 O GLY A 57 6.543 -5.227 15.781 1.00 4.13 O ATOM 0 H GLY A 57 6.320 -2.213 15.111 1.00 0.78 H new ATOM 0 HA2 GLY A 57 5.109 -2.943 16.868 1.00 1.03 H new ATOM 0 HA3 GLY A 57 3.843 -3.499 15.792 1.00 1.03 H new