USER MOD reduce.3.24.130724 H: found=0, std=0, add=634, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 632 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 8 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 41 THR OG1 : rot 116:sc= 0.929 USER MOD Set 1.3: A 44 GLN : amide:sc= 0.788 K(o=1.7,f=-0.95) USER MOD Set 2.1: A 25 TYR OH : rot 180:sc= 1.03 USER MOD Set 2.2: A 57 LYS NZ :NH3+ -166:sc= 1.2 (180deg=0) USER MOD Single : A 0 MET CE :methyl -164:sc= -0.0196 (180deg=-0.29) USER MOD Single : A 0 MET N :NH3+ 147:sc= 0.14 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.614 USER MOD Single : A 11 TYR OH : rot -164:sc= 1.27 USER MOD Single : A 12 GLN : amide:sc= -1.26 K(o=-1.3,f=-3.9!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.509 USER MOD Single : A 18 LYS NZ :NH3+ -133:sc= -0.0353 (180deg=-0.875) USER MOD Single : A 21 HIS : no HD1:sc= -0.031 X(o=-0.031,f=0) USER MOD Single : A 23 ASN : amide:sc= 0.829 K(o=0.83,f=-0.62) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.391 USER MOD Single : A 36 HIS : no HD1:sc= -0.0516 X(o=-0.052,f=0) USER MOD Single : A 39 CYS SG : rot -21:sc= 0.629 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc=-0.00499 K(o=-0.005,f=-1.2) USER MOD Single : A 51 ASN : amide:sc= 1.14 K(o=1.1,f=0) USER MOD Single : A 54 MET CE :methyl -169:sc= 0 (180deg=-0.152) USER MOD Single : A 55 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.187) USER MOD Single : A 58 LYS NZ :NH3+ 163:sc= -0.343 (180deg=-0.428) USER MOD Single : A 60 ASN : amide:sc= -0.668 X(o=-0.67,f=-0.25) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot 56:sc= -0.0451 USER MOD Single : A 63 LYS NZ :NH3+ -140:sc= -0.678 (180deg=-2.55!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -7.961 9.565 16.335 1.00 18.50 N ATOM 2 CA MET A 0 -6.501 9.513 16.533 1.00 17.59 C ATOM 3 C MET A 0 -6.059 8.079 16.245 1.00 16.51 C ATOM 4 O MET A 0 -6.852 7.172 16.483 1.00 16.21 O ATOM 5 CB MET A 0 -6.157 9.979 17.959 1.00 17.15 C ATOM 6 CG MET A 0 -4.663 9.937 18.325 1.00 17.09 C ATOM 7 SD MET A 0 -3.990 8.355 18.914 1.00 16.21 S ATOM 8 CE MET A 0 -4.892 8.154 20.469 1.00 16.03 C ATOM 0 H1 MET A 0 -8.377 10.250 16.998 1.00 18.50 H new ATOM 0 H2 MET A 0 -8.169 9.858 15.359 1.00 18.50 H new ATOM 0 H3 MET A 0 -8.369 8.624 16.508 1.00 18.50 H new ATOM 0 HA MET A 0 -5.968 10.183 15.859 1.00 17.59 H new ATOM 0 HB2 MET A 0 -6.516 11.000 18.086 1.00 17.15 H new ATOM 0 HB3 MET A 0 -6.705 9.358 18.668 1.00 17.15 H new ATOM 0 HG2 MET A 0 -4.093 10.240 17.447 1.00 17.09 H new ATOM 0 HG3 MET A 0 -4.484 10.687 19.095 1.00 17.09 H new ATOM 0 HE1 MET A 0 -4.400 7.398 21.080 1.00 16.03 H new ATOM 0 HE2 MET A 0 -4.906 9.102 21.007 1.00 16.03 H new ATOM 0 HE3 MET A 0 -5.915 7.841 20.259 1.00 16.03 H new ATOM 20 N ARG A 1 -4.855 7.886 15.703 1.00 16.21 N ATOM 21 CA ARG A 1 -4.231 6.583 15.516 1.00 15.33 C ATOM 22 C ARG A 1 -2.843 6.673 16.145 1.00 14.53 C ATOM 23 O ARG A 1 -2.198 7.716 16.049 1.00 15.21 O ATOM 24 CB ARG A 1 -4.075 6.258 14.020 1.00 16.17 C ATOM 25 CG ARG A 1 -5.381 5.959 13.266 1.00 16.84 C ATOM 26 CD ARG A 1 -6.051 4.629 13.654 1.00 16.53 C ATOM 27 NE ARG A 1 -5.146 3.461 13.578 1.00 16.61 N ATOM 28 CZ ARG A 1 -4.812 2.758 12.476 1.00 17.45 C ATOM 29 NH1 ARG A 1 -5.231 3.160 11.270 1.00 18.57 N ATOM 30 NH2 ARG A 1 -4.054 1.659 12.595 1.00 17.45 N ATOM 0 H ARG A 1 -4.274 8.657 15.374 1.00 16.21 H new ATOM 0 HA ARG A 1 -4.843 5.803 15.970 1.00 15.33 H new ATOM 0 HB2 ARG A 1 -3.580 7.098 13.534 1.00 16.17 H new ATOM 0 HB3 ARG A 1 -3.414 5.397 13.920 1.00 16.17 H new ATOM 0 HG2 ARG A 1 -6.084 6.772 13.447 1.00 16.84 H new ATOM 0 HG3 ARG A 1 -5.174 5.948 12.196 1.00 16.84 H new ATOM 0 HD2 ARG A 1 -6.439 4.711 14.669 1.00 16.53 H new ATOM 0 HD3 ARG A 1 -6.905 4.458 12.999 1.00 16.53 H new ATOM 0 HE ARG A 1 -4.728 3.153 14.456 1.00 16.61 H new ATOM 0 HH11 ARG A 1 -5.804 3.999 11.183 1.00 18.57 H new ATOM 0 HH12 ARG A 1 -4.977 2.627 10.438 1.00 18.57 H new ATOM 0 HH21 ARG A 1 -3.733 1.358 13.515 1.00 17.45 H new ATOM 0 HH22 ARG A 1 -3.798 1.124 11.765 1.00 17.45 H new ATOM 44 N LYS A 2 -2.372 5.585 16.755 1.00 13.42 N ATOM 45 CA LYS A 2 -0.953 5.385 16.998 1.00 12.91 C ATOM 46 C LYS A 2 -0.401 4.675 15.762 1.00 12.25 C ATOM 47 O LYS A 2 -0.985 3.688 15.319 1.00 11.80 O ATOM 48 CB LYS A 2 -0.748 4.538 18.262 1.00 12.83 C ATOM 49 CG LYS A 2 -1.030 5.311 19.562 1.00 12.99 C ATOM 50 CD LYS A 2 0.085 6.327 19.869 1.00 14.08 C ATOM 51 CE LYS A 2 0.055 6.849 21.315 1.00 14.55 C ATOM 52 NZ LYS A 2 -1.147 7.657 21.615 1.00 15.32 N ATOM 0 H LYS A 2 -2.964 4.825 17.091 1.00 13.42 H new ATOM 0 HA LYS A 2 -0.435 6.330 17.162 1.00 12.91 H new ATOM 0 HB2 LYS A 2 -1.400 3.666 18.217 1.00 12.83 H new ATOM 0 HB3 LYS A 2 0.277 4.169 18.282 1.00 12.83 H new ATOM 0 HG2 LYS A 2 -1.984 5.831 19.477 1.00 12.99 H new ATOM 0 HG3 LYS A 2 -1.122 4.609 20.391 1.00 12.99 H new ATOM 0 HD2 LYS A 2 1.052 5.862 19.679 1.00 14.08 H new ATOM 0 HD3 LYS A 2 -0.004 7.170 19.184 1.00 14.08 H new ATOM 0 HE2 LYS A 2 0.098 6.003 22.001 1.00 14.55 H new ATOM 0 HE3 LYS A 2 0.945 7.452 21.496 1.00 14.55 H new ATOM 0 HZ1 LYS A 2 -1.110 7.980 22.603 1.00 15.32 H new ATOM 0 HZ2 LYS A 2 -1.178 8.481 20.982 1.00 15.32 H new ATOM 0 HZ3 LYS A 2 -1.999 7.078 21.472 1.00 15.32 H new ATOM 66 N ARG A 3 0.691 5.193 15.194 1.00 12.60 N ATOM 67 CA ARG A 3 1.384 4.544 14.094 1.00 12.33 C ATOM 68 C ARG A 3 2.249 3.393 14.625 1.00 11.08 C ATOM 69 O ARG A 3 2.284 3.135 15.830 1.00 10.50 O ATOM 70 CB ARG A 3 2.182 5.577 13.276 1.00 13.78 C ATOM 71 CG ARG A 3 3.378 6.231 13.993 1.00 14.62 C ATOM 72 CD ARG A 3 3.019 7.441 14.879 1.00 14.68 C ATOM 73 NE ARG A 3 3.236 7.203 16.319 1.00 14.23 N ATOM 74 CZ ARG A 3 4.437 7.094 16.917 1.00 14.68 C ATOM 75 NH1 ARG A 3 5.549 7.034 16.176 1.00 15.35 N ATOM 76 NH2 ARG A 3 4.524 7.053 18.252 1.00 14.82 N ATOM 0 H ARG A 3 1.114 6.073 15.488 1.00 12.60 H new ATOM 0 HA ARG A 3 0.659 4.104 13.409 1.00 12.33 H new ATOM 0 HB2 ARG A 3 2.548 5.090 12.372 1.00 13.78 H new ATOM 0 HB3 ARG A 3 1.499 6.365 12.959 1.00 13.78 H new ATOM 0 HG2 ARG A 3 3.868 5.479 14.611 1.00 14.62 H new ATOM 0 HG3 ARG A 3 4.103 6.550 13.244 1.00 14.62 H new ATOM 0 HD2 ARG A 3 3.615 8.299 14.567 1.00 14.68 H new ATOM 0 HD3 ARG A 3 1.974 7.703 14.716 1.00 14.68 H new ATOM 0 HE ARG A 3 2.409 7.114 16.909 1.00 14.23 H new ATOM 0 HH11 ARG A 3 5.486 7.071 15.159 1.00 15.35 H new ATOM 0 HH12 ARG A 3 6.459 6.951 16.628 1.00 15.35 H new ATOM 0 HH21 ARG A 3 3.678 7.104 18.820 1.00 14.82 H new ATOM 0 HH22 ARG A 3 5.436 6.970 18.701 1.00 14.82 H new ATOM 90 N GLY A 4 2.969 2.707 13.733 1.00 11.09 N ATOM 91 CA GLY A 4 3.873 1.627 14.102 1.00 10.44 C ATOM 92 C GLY A 4 3.092 0.344 14.378 1.00 8.49 C ATOM 93 O GLY A 4 3.240 -0.641 13.658 1.00 8.48 O ATOM 0 H GLY A 4 2.937 2.890 12.730 1.00 11.09 H new ATOM 0 HA2 GLY A 4 4.591 1.457 13.300 1.00 10.44 H new ATOM 0 HA3 GLY A 4 4.444 1.909 14.987 1.00 10.44 H new ATOM 97 N ARG A 5 2.236 0.353 15.403 1.00 7.23 N ATOM 98 CA ARG A 5 1.353 -0.775 15.652 1.00 5.43 C ATOM 99 C ARG A 5 0.314 -0.845 14.532 1.00 5.06 C ATOM 100 O ARG A 5 -0.628 -0.057 14.527 1.00 5.31 O ATOM 101 CB ARG A 5 0.666 -0.673 17.019 1.00 4.77 C ATOM 102 CG ARG A 5 1.653 -0.508 18.180 1.00 4.89 C ATOM 103 CD ARG A 5 1.071 -1.167 19.439 1.00 4.71 C ATOM 104 NE ARG A 5 1.656 -0.627 20.678 1.00 5.45 N ATOM 105 CZ ARG A 5 1.133 0.382 21.396 1.00 6.42 C ATOM 106 NH1 ARG A 5 0.119 1.098 20.897 1.00 7.18 N ATOM 107 NH2 ARG A 5 1.621 0.669 22.608 1.00 7.37 N ATOM 0 H ARG A 5 2.140 1.123 16.065 1.00 7.23 H new ATOM 0 HA ARG A 5 1.949 -1.688 15.666 1.00 5.43 H new ATOM 0 HB2 ARG A 5 -0.020 0.174 17.011 1.00 4.77 H new ATOM 0 HB3 ARG A 5 0.066 -1.568 17.185 1.00 4.77 H new ATOM 0 HG2 ARG A 5 2.610 -0.964 17.926 1.00 4.89 H new ATOM 0 HG3 ARG A 5 1.843 0.550 18.364 1.00 4.89 H new ATOM 0 HD2 ARG A 5 -0.009 -1.020 19.456 1.00 4.71 H new ATOM 0 HD3 ARG A 5 1.246 -2.242 19.397 1.00 4.71 H new ATOM 0 HE ARG A 5 2.521 -1.049 21.016 1.00 5.45 H new ATOM 0 HH11 ARG A 5 -0.255 0.878 19.974 1.00 7.18 H new ATOM 0 HH12 ARG A 5 -0.280 1.864 21.440 1.00 7.18 H new ATOM 0 HH21 ARG A 5 2.392 0.122 22.990 1.00 7.37 H new ATOM 0 HH22 ARG A 5 1.222 1.435 23.150 1.00 7.37 H new ATOM 121 N GLN A 6 0.498 -1.778 13.593 1.00 4.95 N ATOM 122 CA GLN A 6 -0.342 -1.944 12.415 1.00 4.86 C ATOM 123 C GLN A 6 -1.842 -1.859 12.742 1.00 3.02 C ATOM 124 O GLN A 6 -2.514 -0.900 12.363 1.00 3.47 O ATOM 125 CB GLN A 6 0.068 -3.225 11.658 1.00 5.85 C ATOM 126 CG GLN A 6 0.130 -4.530 12.473 1.00 6.72 C ATOM 127 CD GLN A 6 0.781 -5.651 11.669 1.00 8.51 C ATOM 128 OE1 GLN A 6 0.096 -6.516 11.137 1.00 9.38 O ATOM 129 NE2 GLN A 6 2.108 -5.649 11.574 1.00 9.48 N ATOM 0 H GLN A 6 1.259 -2.456 13.638 1.00 4.95 H new ATOM 0 HA GLN A 6 -0.173 -1.105 11.740 1.00 4.86 H new ATOM 0 HB2 GLN A 6 -0.633 -3.372 10.836 1.00 5.85 H new ATOM 0 HB3 GLN A 6 1.049 -3.056 11.214 1.00 5.85 H new ATOM 0 HG2 GLN A 6 0.694 -4.362 13.391 1.00 6.72 H new ATOM 0 HG3 GLN A 6 -0.877 -4.827 12.767 1.00 6.72 H new ATOM 0 HE21 GLN A 6 2.651 -4.915 12.028 1.00 9.48 H new ATOM 0 HE22 GLN A 6 2.583 -6.382 11.047 1.00 9.48 H new ATOM 138 N THR A 7 -2.357 -2.858 13.462 1.00 1.68 N ATOM 139 CA THR A 7 -3.772 -3.032 13.775 1.00 1.47 C ATOM 140 C THR A 7 -4.665 -2.765 12.556 1.00 1.55 C ATOM 141 O THR A 7 -5.645 -2.025 12.604 1.00 2.69 O ATOM 142 CB THR A 7 -4.115 -2.288 15.077 1.00 2.64 C ATOM 143 OG1 THR A 7 -5.318 -2.759 15.649 1.00 4.37 O ATOM 144 CG2 THR A 7 -4.156 -0.758 15.020 1.00 3.95 C ATOM 0 H THR A 7 -1.774 -3.596 13.857 1.00 1.68 H new ATOM 0 HA THR A 7 -3.993 -4.077 13.993 1.00 1.47 H new ATOM 0 HB THR A 7 -3.256 -2.526 15.704 1.00 2.64 H new ATOM 0 HG1 THR A 7 -5.503 -2.265 16.475 1.00 4.37 H new ATOM 0 HG21 THR A 7 -4.409 -0.364 16.004 1.00 3.95 H new ATOM 0 HG22 THR A 7 -3.180 -0.379 14.717 1.00 3.95 H new ATOM 0 HG23 THR A 7 -4.908 -0.441 14.298 1.00 3.95 H new ATOM 152 N TYR A 8 -4.295 -3.402 11.443 1.00 0.77 N ATOM 153 CA TYR A 8 -5.015 -3.355 10.183 1.00 0.69 C ATOM 154 C TYR A 8 -5.866 -4.611 10.042 1.00 0.67 C ATOM 155 O TYR A 8 -5.493 -5.667 10.552 1.00 0.80 O ATOM 156 CB TYR A 8 -3.989 -3.267 9.049 1.00 0.65 C ATOM 157 CG TYR A 8 -2.995 -2.125 9.177 1.00 0.75 C ATOM 158 CD1 TYR A 8 -3.423 -0.846 9.580 1.00 2.16 C ATOM 159 CD2 TYR A 8 -1.676 -2.298 8.714 1.00 1.77 C ATOM 160 CE1 TYR A 8 -2.514 0.222 9.615 1.00 2.42 C ATOM 161 CE2 TYR A 8 -0.760 -1.234 8.778 1.00 1.74 C ATOM 162 CZ TYR A 8 -1.183 0.027 9.225 1.00 1.30 C ATOM 163 OH TYR A 8 -0.308 1.071 9.259 1.00 1.69 O ATOM 0 H TYR A 8 -3.457 -3.982 11.400 1.00 0.77 H new ATOM 0 HA TYR A 8 -5.674 -2.488 10.145 1.00 0.69 H new ATOM 0 HB2 TYR A 8 -3.438 -4.206 9.003 1.00 0.65 H new ATOM 0 HB3 TYR A 8 -4.521 -3.163 8.104 1.00 0.65 H new ATOM 0 HD1 TYR A 8 -4.453 -0.687 9.863 1.00 2.16 H new ATOM 0 HD2 TYR A 8 -1.368 -3.251 8.309 1.00 1.77 H new ATOM 0 HE1 TYR A 8 -2.841 1.197 9.944 1.00 2.42 H new ATOM 0 HE2 TYR A 8 0.268 -1.387 8.484 1.00 1.74 H new ATOM 0 HH TYR A 8 0.574 0.768 8.959 1.00 1.69 H new ATOM 173 N THR A 9 -6.999 -4.517 9.343 1.00 0.67 N ATOM 174 CA THR A 9 -7.802 -5.695 9.065 1.00 0.69 C ATOM 175 C THR A 9 -7.103 -6.537 7.996 1.00 0.60 C ATOM 176 O THR A 9 -6.394 -6.013 7.130 1.00 0.55 O ATOM 177 CB THR A 9 -9.238 -5.316 8.664 1.00 0.84 C ATOM 178 OG1 THR A 9 -9.268 -4.682 7.404 1.00 1.07 O ATOM 179 CG2 THR A 9 -9.891 -4.405 9.709 1.00 0.88 C ATOM 0 H THR A 9 -7.372 -3.646 8.966 1.00 0.67 H new ATOM 0 HA THR A 9 -7.892 -6.293 9.972 1.00 0.69 H new ATOM 0 HB THR A 9 -9.805 -6.245 8.606 1.00 0.84 H new ATOM 0 HG1 THR A 9 -10.193 -4.454 7.174 1.00 1.07 H new ATOM 0 HG21 THR A 9 -10.904 -4.157 9.393 1.00 0.88 H new ATOM 0 HG22 THR A 9 -9.926 -4.919 10.669 1.00 0.88 H new ATOM 0 HG23 THR A 9 -9.308 -3.489 9.809 1.00 0.88 H new ATOM 187 N ARG A 10 -7.329 -7.853 8.036 1.00 0.63 N ATOM 188 CA ARG A 10 -6.861 -8.750 6.994 1.00 0.64 C ATOM 189 C ARG A 10 -7.327 -8.234 5.633 1.00 0.66 C ATOM 190 O ARG A 10 -6.530 -8.232 4.701 1.00 0.69 O ATOM 191 CB ARG A 10 -7.337 -10.180 7.282 1.00 0.81 C ATOM 192 CG ARG A 10 -6.926 -11.225 6.232 1.00 0.94 C ATOM 193 CD ARG A 10 -5.411 -11.330 5.975 1.00 2.27 C ATOM 194 NE ARG A 10 -4.983 -10.503 4.831 1.00 3.39 N ATOM 195 CZ ARG A 10 -3.887 -10.698 4.074 1.00 4.91 C ATOM 196 NH1 ARG A 10 -2.976 -11.620 4.395 1.00 5.91 N ATOM 197 NH2 ARG A 10 -3.693 -9.944 2.994 1.00 6.04 N ATOM 0 H ARG A 10 -7.838 -8.317 8.788 1.00 0.63 H new ATOM 0 HA ARG A 10 -5.771 -8.777 6.977 1.00 0.64 H new ATOM 0 HB2 ARG A 10 -6.947 -10.488 8.252 1.00 0.81 H new ATOM 0 HB3 ARG A 10 -8.424 -10.176 7.363 1.00 0.81 H new ATOM 0 HG2 ARG A 10 -7.294 -12.201 6.549 1.00 0.94 H new ATOM 0 HG3 ARG A 10 -7.423 -10.988 5.291 1.00 0.94 H new ATOM 0 HD2 ARG A 10 -4.870 -11.019 6.869 1.00 2.27 H new ATOM 0 HD3 ARG A 10 -5.147 -12.371 5.788 1.00 2.27 H new ATOM 0 HE ARG A 10 -5.574 -9.707 4.590 1.00 3.39 H new ATOM 0 HH11 ARG A 10 -3.103 -12.194 5.229 1.00 5.91 H new ATOM 0 HH12 ARG A 10 -2.153 -11.750 3.807 1.00 5.91 H new ATOM 0 HH21 ARG A 10 -4.372 -9.225 2.745 1.00 6.04 H new ATOM 0 HH22 ARG A 10 -2.865 -10.085 2.415 1.00 6.04 H new ATOM 211 N TYR A 11 -8.583 -7.775 5.531 1.00 0.71 N ATOM 212 CA TYR A 11 -9.139 -7.187 4.316 1.00 0.74 C ATOM 213 C TYR A 11 -8.335 -5.963 3.876 1.00 0.67 C ATOM 214 O TYR A 11 -7.903 -5.876 2.732 1.00 0.72 O ATOM 215 CB TYR A 11 -10.610 -6.797 4.522 1.00 0.83 C ATOM 216 CG TYR A 11 -11.202 -6.117 3.300 1.00 0.85 C ATOM 217 CD1 TYR A 11 -11.597 -6.904 2.203 1.00 2.23 C ATOM 218 CD2 TYR A 11 -11.120 -4.716 3.157 1.00 1.53 C ATOM 219 CE1 TYR A 11 -11.886 -6.298 0.970 1.00 2.35 C ATOM 220 CE2 TYR A 11 -11.358 -4.117 1.907 1.00 1.60 C ATOM 221 CZ TYR A 11 -11.730 -4.911 0.810 1.00 1.23 C ATOM 222 OH TYR A 11 -11.956 -4.363 -0.414 1.00 1.51 O ATOM 0 H TYR A 11 -9.246 -7.805 6.305 1.00 0.71 H new ATOM 0 HA TYR A 11 -9.080 -7.941 3.531 1.00 0.74 H new ATOM 0 HB2 TYR A 11 -11.191 -7.689 4.756 1.00 0.83 H new ATOM 0 HB3 TYR A 11 -10.690 -6.130 5.381 1.00 0.83 H new ATOM 0 HD1 TYR A 11 -11.678 -7.976 2.309 1.00 2.23 H new ATOM 0 HD2 TYR A 11 -10.874 -4.101 4.010 1.00 1.53 H new ATOM 0 HE1 TYR A 11 -12.229 -6.900 0.142 1.00 2.35 H new ATOM 0 HE2 TYR A 11 -11.255 -3.048 1.791 1.00 1.60 H new ATOM 0 HH TYR A 11 -11.572 -3.462 -0.445 1.00 1.51 H new ATOM 232 N GLN A 12 -8.155 -4.998 4.776 1.00 0.61 N ATOM 233 CA GLN A 12 -7.440 -3.767 4.482 1.00 0.64 C ATOM 234 C GLN A 12 -6.065 -4.102 3.903 1.00 0.46 C ATOM 235 O GLN A 12 -5.697 -3.640 2.821 1.00 0.47 O ATOM 236 CB GLN A 12 -7.382 -2.973 5.788 1.00 0.82 C ATOM 237 CG GLN A 12 -6.626 -1.652 5.748 1.00 0.89 C ATOM 238 CD GLN A 12 -6.887 -0.938 7.067 1.00 1.63 C ATOM 239 OE1 GLN A 12 -6.149 -1.119 8.028 1.00 2.77 O ATOM 240 NE2 GLN A 12 -7.961 -0.160 7.154 1.00 2.11 N ATOM 0 H GLN A 12 -8.504 -5.053 5.733 1.00 0.61 H new ATOM 0 HA GLN A 12 -7.936 -3.157 3.727 1.00 0.64 H new ATOM 0 HB2 GLN A 12 -8.404 -2.772 6.110 1.00 0.82 H new ATOM 0 HB3 GLN A 12 -6.926 -3.604 6.551 1.00 0.82 H new ATOM 0 HG2 GLN A 12 -5.559 -1.825 5.610 1.00 0.89 H new ATOM 0 HG3 GLN A 12 -6.962 -1.043 4.909 1.00 0.89 H new ATOM 0 HE21 GLN A 12 -8.560 -0.025 6.340 1.00 2.11 H new ATOM 0 HE22 GLN A 12 -8.186 0.302 8.035 1.00 2.11 H new ATOM 249 N THR A 13 -5.330 -4.968 4.603 1.00 0.42 N ATOM 250 CA THR A 13 -4.033 -5.408 4.115 1.00 0.41 C ATOM 251 C THR A 13 -4.203 -6.205 2.809 1.00 0.40 C ATOM 252 O THR A 13 -3.377 -6.058 1.922 1.00 0.45 O ATOM 253 CB THR A 13 -3.247 -6.107 5.248 1.00 0.55 C ATOM 254 OG1 THR A 13 -2.213 -5.260 5.702 1.00 0.65 O ATOM 255 CG2 THR A 13 -2.614 -7.437 4.859 1.00 0.67 C ATOM 0 H THR A 13 -5.610 -5.371 5.497 1.00 0.42 H new ATOM 0 HA THR A 13 -3.406 -4.561 3.836 1.00 0.41 H new ATOM 0 HB THR A 13 -3.988 -6.315 6.020 1.00 0.55 H new ATOM 0 HG1 THR A 13 -1.717 -5.705 6.421 1.00 0.65 H new ATOM 0 HG21 THR A 13 -2.084 -7.852 5.716 1.00 0.67 H new ATOM 0 HG22 THR A 13 -3.392 -8.131 4.542 1.00 0.67 H new ATOM 0 HG23 THR A 13 -1.912 -7.280 4.040 1.00 0.67 H new ATOM 263 N LEU A 14 -5.263 -7.010 2.641 1.00 0.51 N ATOM 264 CA LEU A 14 -5.579 -7.711 1.390 1.00 0.56 C ATOM 265 C LEU A 14 -5.702 -6.727 0.225 1.00 0.52 C ATOM 266 O LEU A 14 -5.129 -6.973 -0.835 1.00 0.51 O ATOM 267 CB LEU A 14 -6.834 -8.597 1.577 1.00 0.81 C ATOM 268 CG LEU A 14 -7.098 -9.759 0.608 1.00 1.24 C ATOM 269 CD1 LEU A 14 -7.415 -9.296 -0.811 1.00 1.77 C ATOM 270 CD2 LEU A 14 -5.982 -10.810 0.603 1.00 2.43 C ATOM 0 H LEU A 14 -5.936 -7.194 3.385 1.00 0.51 H new ATOM 0 HA LEU A 14 -4.756 -8.378 1.133 1.00 0.56 H new ATOM 0 HB2 LEU A 14 -6.790 -9.015 2.583 1.00 0.81 H new ATOM 0 HB3 LEU A 14 -7.704 -7.941 1.543 1.00 0.81 H new ATOM 0 HG LEU A 14 -7.993 -10.243 0.999 1.00 1.24 H new ATOM 0 HD11 LEU A 14 -7.591 -10.164 -1.446 1.00 1.77 H new ATOM 0 HD12 LEU A 14 -8.306 -8.668 -0.798 1.00 1.77 H new ATOM 0 HD13 LEU A 14 -6.574 -8.724 -1.204 1.00 1.77 H new ATOM 0 HD21 LEU A 14 -6.232 -11.602 -0.103 1.00 2.43 H new ATOM 0 HD22 LEU A 14 -5.043 -10.342 0.306 1.00 2.43 H new ATOM 0 HD23 LEU A 14 -5.877 -11.234 1.602 1.00 2.43 H new ATOM 282 N GLU A 15 -6.410 -5.607 0.393 1.00 0.58 N ATOM 283 CA GLU A 15 -6.548 -4.646 -0.689 1.00 0.64 C ATOM 284 C GLU A 15 -5.207 -3.957 -0.957 1.00 0.59 C ATOM 285 O GLU A 15 -4.830 -3.806 -2.118 1.00 0.62 O ATOM 286 CB GLU A 15 -7.682 -3.669 -0.393 1.00 0.80 C ATOM 287 CG GLU A 15 -8.084 -2.884 -1.653 1.00 1.52 C ATOM 288 CD GLU A 15 -9.257 -1.947 -1.398 1.00 2.58 C ATOM 289 OE1 GLU A 15 -10.269 -2.448 -0.861 1.00 3.25 O ATOM 290 OE2 GLU A 15 -9.126 -0.757 -1.748 1.00 3.92 O ATOM 0 H GLU A 15 -6.888 -5.351 1.257 1.00 0.58 H new ATOM 0 HA GLU A 15 -6.822 -5.163 -1.609 1.00 0.64 H new ATOM 0 HB2 GLU A 15 -8.545 -4.214 -0.011 1.00 0.80 H new ATOM 0 HB3 GLU A 15 -7.372 -2.974 0.388 1.00 0.80 H new ATOM 0 HG2 GLU A 15 -7.230 -2.306 -2.007 1.00 1.52 H new ATOM 0 HG3 GLU A 15 -8.346 -3.584 -2.447 1.00 1.52 H new ATOM 297 N LEU A 16 -4.431 -3.640 0.089 1.00 0.51 N ATOM 298 CA LEU A 16 -3.044 -3.229 -0.126 1.00 0.44 C ATOM 299 C LEU A 16 -2.258 -4.278 -0.898 1.00 0.46 C ATOM 300 O LEU A 16 -1.439 -3.922 -1.733 1.00 0.49 O ATOM 301 CB LEU A 16 -2.291 -2.941 1.160 1.00 0.41 C ATOM 302 CG LEU A 16 -2.387 -1.545 1.746 1.00 0.40 C ATOM 303 CD1 LEU A 16 -3.342 -0.627 1.020 1.00 0.50 C ATOM 304 CD2 LEU A 16 -2.579 -1.607 3.255 1.00 0.52 C ATOM 0 H LEU A 16 -4.732 -3.660 1.064 1.00 0.51 H new ATOM 0 HA LEU A 16 -3.120 -2.306 -0.701 1.00 0.44 H new ATOM 0 HB2 LEU A 16 -2.640 -3.645 1.916 1.00 0.41 H new ATOM 0 HB3 LEU A 16 -1.237 -3.158 0.985 1.00 0.41 H new ATOM 0 HG LEU A 16 -1.427 -1.057 1.574 1.00 0.40 H new ATOM 0 HD11 LEU A 16 -3.348 0.349 1.505 1.00 0.50 H new ATOM 0 HD12 LEU A 16 -3.022 -0.515 -0.016 1.00 0.50 H new ATOM 0 HD13 LEU A 16 -4.346 -1.052 1.046 1.00 0.50 H new ATOM 0 HD21 LEU A 16 -2.645 -0.595 3.655 1.00 0.52 H new ATOM 0 HD22 LEU A 16 -3.497 -2.148 3.483 1.00 0.52 H new ATOM 0 HD23 LEU A 16 -1.732 -2.122 3.709 1.00 0.52 H new ATOM 316 N GLU A 17 -2.450 -5.557 -0.607 1.00 0.52 N ATOM 317 CA GLU A 17 -1.732 -6.638 -1.241 1.00 0.57 C ATOM 318 C GLU A 17 -2.156 -6.789 -2.722 1.00 0.58 C ATOM 319 O GLU A 17 -1.285 -6.903 -3.584 1.00 0.59 O ATOM 320 CB GLU A 17 -1.820 -7.867 -0.304 1.00 0.65 C ATOM 321 CG GLU A 17 -0.470 -8.289 0.278 1.00 0.85 C ATOM 322 CD GLU A 17 -0.468 -9.690 0.882 1.00 1.17 C ATOM 323 OE1 GLU A 17 -1.444 -10.029 1.591 1.00 2.18 O ATOM 324 OE2 GLU A 17 0.555 -10.376 0.652 1.00 1.89 O ATOM 0 H GLU A 17 -3.124 -5.872 0.091 1.00 0.52 H new ATOM 0 HA GLU A 17 -0.664 -6.453 -1.354 1.00 0.57 H new ATOM 0 HB2 GLU A 17 -2.505 -7.642 0.514 1.00 0.65 H new ATOM 0 HB3 GLU A 17 -2.247 -8.705 -0.856 1.00 0.65 H new ATOM 0 HG2 GLU A 17 0.284 -8.242 -0.508 1.00 0.85 H new ATOM 0 HG3 GLU A 17 -0.176 -7.573 1.045 1.00 0.85 H new ATOM 331 N LYS A 18 -3.453 -6.698 -3.051 1.00 0.63 N ATOM 332 CA LYS A 18 -3.952 -6.670 -4.438 1.00 0.73 C ATOM 333 C LYS A 18 -3.478 -5.429 -5.208 1.00 0.74 C ATOM 334 O LYS A 18 -2.998 -5.533 -6.338 1.00 0.83 O ATOM 335 CB LYS A 18 -5.481 -6.725 -4.468 1.00 0.86 C ATOM 336 CG LYS A 18 -5.990 -8.128 -4.132 1.00 1.63 C ATOM 337 CD LYS A 18 -7.510 -8.183 -3.907 1.00 2.19 C ATOM 338 CE LYS A 18 -8.355 -7.778 -5.127 1.00 2.78 C ATOM 339 NZ LYS A 18 -8.556 -6.316 -5.224 1.00 3.53 N ATOM 0 H LYS A 18 -4.196 -6.641 -2.354 1.00 0.63 H new ATOM 0 HA LYS A 18 -3.540 -7.552 -4.929 1.00 0.73 H new ATOM 0 HB2 LYS A 18 -5.888 -6.007 -3.755 1.00 0.86 H new ATOM 0 HB3 LYS A 18 -5.839 -6.432 -5.455 1.00 0.86 H new ATOM 0 HG2 LYS A 18 -5.724 -8.808 -4.942 1.00 1.63 H new ATOM 0 HG3 LYS A 18 -5.483 -8.486 -3.236 1.00 1.63 H new ATOM 0 HD2 LYS A 18 -7.784 -9.196 -3.613 1.00 2.19 H new ATOM 0 HD3 LYS A 18 -7.764 -7.529 -3.073 1.00 2.19 H new ATOM 0 HE2 LYS A 18 -7.868 -8.134 -6.035 1.00 2.78 H new ATOM 0 HE3 LYS A 18 -9.326 -8.271 -5.071 1.00 2.78 H new ATOM 0 HZ1 LYS A 18 -9.560 -6.115 -5.409 1.00 3.53 H new ATOM 0 HZ2 LYS A 18 -8.272 -5.866 -4.330 1.00 3.53 H new ATOM 0 HZ3 LYS A 18 -7.978 -5.937 -6.001 1.00 3.53 H new ATOM 353 N GLU A 19 -3.489 -4.282 -4.532 1.00 0.71 N ATOM 354 CA GLU A 19 -2.937 -3.045 -5.056 1.00 0.81 C ATOM 355 C GLU A 19 -1.424 -3.123 -5.284 1.00 0.83 C ATOM 356 O GLU A 19 -0.968 -2.887 -6.402 1.00 0.90 O ATOM 357 CB GLU A 19 -3.320 -1.869 -4.154 1.00 0.90 C ATOM 358 CG GLU A 19 -2.874 -0.538 -4.775 1.00 1.70 C ATOM 359 CD GLU A 19 -3.749 -0.092 -5.937 1.00 1.84 C ATOM 360 OE1 GLU A 19 -3.841 -0.833 -6.940 1.00 2.57 O ATOM 361 OE2 GLU A 19 -4.268 1.040 -5.898 1.00 2.97 O ATOM 0 H GLU A 19 -3.886 -4.189 -3.597 1.00 0.71 H new ATOM 0 HA GLU A 19 -3.376 -2.880 -6.040 1.00 0.81 H new ATOM 0 HB2 GLU A 19 -4.399 -1.860 -3.999 1.00 0.90 H new ATOM 0 HB3 GLU A 19 -2.858 -1.991 -3.174 1.00 0.90 H new ATOM 0 HG2 GLU A 19 -2.882 0.234 -4.006 1.00 1.70 H new ATOM 0 HG3 GLU A 19 -1.845 -0.633 -5.120 1.00 1.70 H new ATOM 368 N PHE A 20 -0.638 -3.535 -4.305 1.00 0.80 N ATOM 369 CA PHE A 20 0.789 -3.725 -4.476 1.00 0.85 C ATOM 370 C PHE A 20 1.094 -4.708 -5.604 1.00 0.81 C ATOM 371 O PHE A 20 1.971 -4.450 -6.427 1.00 0.80 O ATOM 372 CB PHE A 20 1.370 -4.217 -3.160 1.00 1.03 C ATOM 373 CG PHE A 20 2.877 -4.276 -3.169 1.00 1.22 C ATOM 374 CD1 PHE A 20 3.548 -5.424 -3.628 1.00 1.64 C ATOM 375 CD2 PHE A 20 3.609 -3.172 -2.703 1.00 2.63 C ATOM 376 CE1 PHE A 20 4.934 -5.539 -3.433 1.00 1.70 C ATOM 377 CE2 PHE A 20 5.005 -3.243 -2.613 1.00 2.67 C ATOM 378 CZ PHE A 20 5.650 -4.463 -2.879 1.00 1.41 C ATOM 0 H PHE A 20 -0.974 -3.748 -3.366 1.00 0.80 H new ATOM 0 HA PHE A 20 1.246 -2.775 -4.754 1.00 0.85 H new ATOM 0 HB2 PHE A 20 1.042 -3.559 -2.355 1.00 1.03 H new ATOM 0 HB3 PHE A 20 0.974 -5.209 -2.942 1.00 1.03 H new ATOM 0 HD1 PHE A 20 3.001 -6.211 -4.127 1.00 1.64 H new ATOM 0 HD2 PHE A 20 3.095 -2.267 -2.414 1.00 2.63 H new ATOM 0 HE1 PHE A 20 5.447 -6.449 -3.707 1.00 1.70 H new ATOM 0 HE2 PHE A 20 5.580 -2.370 -2.342 1.00 2.67 H new ATOM 0 HZ PHE A 20 6.701 -4.575 -2.657 1.00 1.41 H new ATOM 388 N HIS A 21 0.389 -5.846 -5.640 1.00 0.84 N ATOM 389 CA HIS A 21 0.630 -6.851 -6.665 1.00 0.88 C ATOM 390 C HIS A 21 0.454 -6.252 -8.062 1.00 0.82 C ATOM 391 O HIS A 21 1.287 -6.491 -8.933 1.00 0.97 O ATOM 392 CB HIS A 21 -0.254 -8.086 -6.454 1.00 0.99 C ATOM 393 CG HIS A 21 0.272 -9.307 -7.168 1.00 1.48 C ATOM 394 ND1 HIS A 21 0.959 -10.344 -6.577 1.00 2.48 N ATOM 395 CD2 HIS A 21 0.228 -9.555 -8.515 1.00 2.69 C ATOM 396 CE1 HIS A 21 1.315 -11.200 -7.549 1.00 3.40 C ATOM 397 NE2 HIS A 21 0.893 -10.764 -8.746 1.00 3.56 N ATOM 0 H HIS A 21 -0.345 -6.086 -4.974 1.00 0.84 H new ATOM 0 HA HIS A 21 1.664 -7.185 -6.579 1.00 0.88 H new ATOM 0 HB2 HIS A 21 -0.327 -8.297 -5.387 1.00 0.99 H new ATOM 0 HB3 HIS A 21 -1.263 -7.870 -6.806 1.00 0.99 H new ATOM 0 HD2 HIS A 21 -0.236 -8.930 -9.263 1.00 2.69 H new ATOM 0 HE1 HIS A 21 1.866 -12.115 -7.389 1.00 3.40 H new ATOM 0 HE2 HIS A 21 1.030 -11.223 -9.646 1.00 3.56 H new ATOM 405 N PHE A 22 -0.601 -5.461 -8.283 1.00 0.68 N ATOM 406 CA PHE A 22 -0.787 -4.781 -9.543 1.00 0.63 C ATOM 407 C PHE A 22 0.280 -3.704 -9.772 1.00 0.56 C ATOM 408 O PHE A 22 0.769 -3.560 -10.890 1.00 0.84 O ATOM 409 CB PHE A 22 -2.188 -4.168 -9.559 1.00 0.67 C ATOM 410 CG PHE A 22 -3.300 -5.078 -10.045 1.00 0.80 C ATOM 411 CD1 PHE A 22 -3.263 -5.583 -11.360 1.00 1.89 C ATOM 412 CD2 PHE A 22 -4.442 -5.288 -9.250 1.00 2.04 C ATOM 413 CE1 PHE A 22 -4.345 -6.326 -11.863 1.00 1.96 C ATOM 414 CE2 PHE A 22 -5.529 -6.021 -9.757 1.00 2.17 C ATOM 415 CZ PHE A 22 -5.477 -6.548 -11.060 1.00 1.21 C ATOM 0 H PHE A 22 -1.334 -5.284 -7.596 1.00 0.68 H new ATOM 0 HA PHE A 22 -0.683 -5.501 -10.355 1.00 0.63 H new ATOM 0 HB2 PHE A 22 -2.431 -3.836 -8.550 1.00 0.67 H new ATOM 0 HB3 PHE A 22 -2.169 -3.280 -10.191 1.00 0.67 H new ATOM 0 HD1 PHE A 22 -2.401 -5.399 -11.983 1.00 1.89 H new ATOM 0 HD2 PHE A 22 -4.483 -4.885 -8.249 1.00 2.04 H new ATOM 0 HE1 PHE A 22 -4.307 -6.726 -12.865 1.00 1.96 H new ATOM 0 HE2 PHE A 22 -6.405 -6.180 -9.145 1.00 2.17 H new ATOM 0 HZ PHE A 22 -6.307 -7.123 -11.443 1.00 1.21 H new ATOM 425 N ASN A 23 0.582 -2.894 -8.753 1.00 0.59 N ATOM 426 CA ASN A 23 1.440 -1.717 -8.871 1.00 0.66 C ATOM 427 C ASN A 23 2.313 -1.545 -7.624 1.00 0.65 C ATOM 428 O ASN A 23 1.889 -1.010 -6.607 1.00 0.81 O ATOM 429 CB ASN A 23 0.619 -0.457 -9.201 1.00 0.85 C ATOM 430 CG ASN A 23 -0.580 -0.232 -8.281 1.00 1.95 C ATOM 431 OD1 ASN A 23 -0.529 0.567 -7.357 1.00 3.20 O ATOM 432 ND2 ASN A 23 -1.694 -0.896 -8.575 1.00 3.28 N ATOM 0 H ASN A 23 0.230 -3.043 -7.807 1.00 0.59 H new ATOM 0 HA ASN A 23 2.119 -1.871 -9.710 1.00 0.66 H new ATOM 0 HB2 ASN A 23 1.273 0.413 -9.147 1.00 0.85 H new ATOM 0 HB3 ASN A 23 0.265 -0.526 -10.230 1.00 0.85 H new ATOM 0 HD21 ASN A 23 -2.538 -0.745 -8.023 1.00 3.28 H new ATOM 0 HD22 ASN A 23 -1.704 -1.556 -9.353 1.00 3.28 H new ATOM 439 N ARG A 24 3.575 -1.971 -7.735 1.00 0.81 N ATOM 440 CA ARG A 24 4.574 -1.990 -6.666 1.00 0.94 C ATOM 441 C ARG A 24 5.219 -0.611 -6.419 1.00 0.83 C ATOM 442 O ARG A 24 6.105 -0.482 -5.573 1.00 1.11 O ATOM 443 CB ARG A 24 5.589 -3.082 -7.043 1.00 1.41 C ATOM 444 CG ARG A 24 6.785 -3.239 -6.095 1.00 1.49 C ATOM 445 CD ARG A 24 7.407 -4.646 -6.182 1.00 2.01 C ATOM 446 NE ARG A 24 7.448 -5.205 -7.548 1.00 2.14 N ATOM 447 CZ ARG A 24 8.172 -4.750 -8.581 1.00 3.12 C ATOM 448 NH1 ARG A 24 8.996 -3.715 -8.400 1.00 4.13 N ATOM 449 NH2 ARG A 24 8.056 -5.324 -9.783 1.00 4.29 N ATOM 0 H ARG A 24 3.944 -2.329 -8.616 1.00 0.81 H new ATOM 0 HA ARG A 24 4.109 -2.221 -5.708 1.00 0.94 H new ATOM 0 HB2 ARG A 24 5.064 -4.036 -7.097 1.00 1.41 H new ATOM 0 HB3 ARG A 24 5.968 -2.870 -8.043 1.00 1.41 H new ATOM 0 HG2 ARG A 24 7.541 -2.492 -6.338 1.00 1.49 H new ATOM 0 HG3 ARG A 24 6.464 -3.047 -5.071 1.00 1.49 H new ATOM 0 HD2 ARG A 24 8.422 -4.608 -5.786 1.00 2.01 H new ATOM 0 HD3 ARG A 24 6.840 -5.322 -5.541 1.00 2.01 H new ATOM 0 HE ARG A 24 6.865 -6.023 -7.724 1.00 2.14 H new ATOM 0 HH11 ARG A 24 9.071 -3.277 -7.482 1.00 4.13 H new ATOM 0 HH12 ARG A 24 9.551 -3.362 -9.180 1.00 4.13 H new ATOM 0 HH21 ARG A 24 7.417 -6.108 -9.914 1.00 4.29 H new ATOM 0 HH22 ARG A 24 8.607 -4.978 -10.569 1.00 4.29 H new ATOM 463 N TYR A 25 4.779 0.426 -7.135 1.00 0.73 N ATOM 464 CA TYR A 25 5.032 1.825 -6.823 1.00 0.76 C ATOM 465 C TYR A 25 3.673 2.513 -6.914 1.00 0.57 C ATOM 466 O TYR A 25 2.901 2.188 -7.815 1.00 0.65 O ATOM 467 CB TYR A 25 5.991 2.460 -7.839 1.00 1.00 C ATOM 468 CG TYR A 25 7.468 2.150 -7.663 1.00 1.53 C ATOM 469 CD1 TYR A 25 8.023 0.994 -8.242 1.00 1.77 C ATOM 470 CD2 TYR A 25 8.321 3.129 -7.116 1.00 3.03 C ATOM 471 CE1 TYR A 25 9.420 0.848 -8.326 1.00 1.93 C ATOM 472 CE2 TYR A 25 9.717 2.983 -7.202 1.00 3.61 C ATOM 473 CZ TYR A 25 10.266 1.864 -7.847 1.00 2.60 C ATOM 474 OH TYR A 25 11.624 1.689 -7.864 1.00 3.20 O ATOM 0 H TYR A 25 4.217 0.305 -7.977 1.00 0.73 H new ATOM 0 HA TYR A 25 5.493 1.926 -5.841 1.00 0.76 H new ATOM 0 HB2 TYR A 25 5.692 2.140 -8.837 1.00 1.00 H new ATOM 0 HB3 TYR A 25 5.862 3.542 -7.800 1.00 1.00 H new ATOM 0 HD1 TYR A 25 7.376 0.218 -8.623 1.00 1.77 H new ATOM 0 HD2 TYR A 25 7.901 3.996 -6.628 1.00 3.03 H new ATOM 0 HE1 TYR A 25 9.843 -0.046 -8.759 1.00 1.93 H new ATOM 0 HE2 TYR A 25 10.366 3.731 -6.772 1.00 3.61 H new ATOM 0 HH TYR A 25 12.061 2.487 -7.499 1.00 3.20 H new ATOM 484 N LEU A 26 3.391 3.451 -6.004 1.00 0.58 N ATOM 485 CA LEU A 26 2.160 4.222 -5.987 1.00 0.56 C ATOM 486 C LEU A 26 2.406 5.665 -6.415 1.00 0.63 C ATOM 487 O LEU A 26 3.394 6.283 -6.014 1.00 0.91 O ATOM 488 CB LEU A 26 1.551 4.221 -4.588 1.00 0.77 C ATOM 489 CG LEU A 26 0.773 2.939 -4.272 1.00 0.84 C ATOM 490 CD1 LEU A 26 0.348 2.979 -2.808 1.00 1.01 C ATOM 491 CD2 LEU A 26 -0.507 2.787 -5.103 1.00 0.87 C ATOM 0 H LEU A 26 4.030 3.695 -5.247 1.00 0.58 H new ATOM 0 HA LEU A 26 1.472 3.754 -6.692 1.00 0.56 H new ATOM 0 HB2 LEU A 26 2.345 4.348 -3.852 1.00 0.77 H new ATOM 0 HB3 LEU A 26 0.884 5.078 -4.488 1.00 0.77 H new ATOM 0 HG LEU A 26 1.435 2.104 -4.504 1.00 0.84 H new ATOM 0 HD11 LEU A 26 -0.208 2.073 -2.566 1.00 1.01 H new ATOM 0 HD12 LEU A 26 1.232 3.043 -2.174 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -0.285 3.850 -2.637 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -1.010 1.859 -4.830 1.00 0.87 H new ATOM 0 HD22 LEU A 26 -1.170 3.630 -4.908 1.00 0.87 H new ATOM 0 HD23 LEU A 26 -0.252 2.764 -6.163 1.00 0.87 H new ATOM 503 N THR A 27 1.458 6.229 -7.160 1.00 0.72 N ATOM 504 CA THR A 27 1.495 7.608 -7.624 1.00 0.85 C ATOM 505 C THR A 27 0.763 8.490 -6.613 1.00 0.73 C ATOM 506 O THR A 27 0.079 7.981 -5.726 1.00 0.60 O ATOM 507 CB THR A 27 0.846 7.688 -9.015 1.00 1.02 C ATOM 508 OG1 THR A 27 -0.505 7.273 -8.940 1.00 0.95 O ATOM 509 CG2 THR A 27 1.606 6.811 -10.017 1.00 1.24 C ATOM 0 H THR A 27 0.624 5.725 -7.463 1.00 0.72 H new ATOM 0 HA THR A 27 2.523 7.961 -7.708 1.00 0.85 H new ATOM 0 HB THR A 27 0.887 8.722 -9.358 1.00 1.02 H new ATOM 0 HG1 THR A 27 -0.914 7.328 -9.829 1.00 0.95 H new ATOM 0 HG21 THR A 27 1.131 6.881 -10.996 1.00 1.24 H new ATOM 0 HG22 THR A 27 2.639 7.153 -10.089 1.00 1.24 H new ATOM 0 HG23 THR A 27 1.589 5.775 -9.679 1.00 1.24 H new ATOM 517 N ARG A 28 0.901 9.814 -6.750 1.00 0.93 N ATOM 518 CA ARG A 28 0.151 10.784 -5.961 1.00 0.95 C ATOM 519 C ARG A 28 -1.340 10.470 -6.061 1.00 0.85 C ATOM 520 O ARG A 28 -2.009 10.264 -5.050 1.00 0.78 O ATOM 521 CB ARG A 28 0.473 12.196 -6.482 1.00 1.21 C ATOM 522 CG ARG A 28 -0.164 13.356 -5.696 1.00 1.27 C ATOM 523 CD ARG A 28 -1.676 13.535 -5.927 1.00 2.75 C ATOM 524 NE ARG A 28 -2.132 14.895 -5.588 1.00 3.73 N ATOM 525 CZ ARG A 28 -2.326 15.374 -4.347 1.00 4.21 C ATOM 526 NH1 ARG A 28 -2.065 14.604 -3.286 1.00 4.77 N ATOM 527 NH2 ARG A 28 -2.779 16.621 -4.175 1.00 4.95 N ATOM 0 H ARG A 28 1.543 10.240 -7.418 1.00 0.93 H new ATOM 0 HA ARG A 28 0.432 10.732 -4.909 1.00 0.95 H new ATOM 0 HB2 ARG A 28 1.555 12.328 -6.476 1.00 1.21 H new ATOM 0 HB3 ARG A 28 0.149 12.263 -7.521 1.00 1.21 H new ATOM 0 HG2 ARG A 28 0.011 13.195 -4.632 1.00 1.27 H new ATOM 0 HG3 ARG A 28 0.343 14.282 -5.966 1.00 1.27 H new ATOM 0 HD2 ARG A 28 -1.910 13.324 -6.970 1.00 2.75 H new ATOM 0 HD3 ARG A 28 -2.223 12.809 -5.325 1.00 2.75 H new ATOM 0 HE ARG A 28 -2.317 15.530 -6.365 1.00 3.73 H new ATOM 0 HH11 ARG A 28 -1.719 13.654 -3.418 1.00 4.77 H new ATOM 0 HH12 ARG A 28 -2.212 14.967 -2.344 1.00 4.77 H new ATOM 0 HH21 ARG A 28 -2.977 17.208 -4.985 1.00 4.95 H new ATOM 0 HH22 ARG A 28 -2.926 16.985 -3.234 1.00 4.95 H new ATOM 541 N ARG A 29 -1.851 10.454 -7.297 1.00 0.89 N ATOM 542 CA ARG A 29 -3.262 10.228 -7.555 1.00 0.88 C ATOM 543 C ARG A 29 -3.670 8.902 -6.921 1.00 0.77 C ATOM 544 O ARG A 29 -4.588 8.861 -6.108 1.00 0.76 O ATOM 545 CB ARG A 29 -3.540 10.240 -9.068 1.00 1.02 C ATOM 546 CG ARG A 29 -5.014 10.532 -9.392 1.00 2.14 C ATOM 547 CD ARG A 29 -5.365 12.007 -9.121 1.00 3.07 C ATOM 548 NE ARG A 29 -6.138 12.623 -10.215 1.00 3.69 N ATOM 549 CZ ARG A 29 -5.640 12.971 -11.415 1.00 4.04 C ATOM 550 NH1 ARG A 29 -4.394 12.612 -11.743 1.00 4.10 N ATOM 551 NH2 ARG A 29 -6.382 13.672 -12.280 1.00 5.15 N ATOM 0 H ARG A 29 -1.293 10.598 -8.139 1.00 0.89 H new ATOM 0 HA ARG A 29 -3.855 11.028 -7.113 1.00 0.88 H new ATOM 0 HB2 ARG A 29 -2.911 10.992 -9.544 1.00 1.02 H new ATOM 0 HB3 ARG A 29 -3.262 9.276 -9.493 1.00 1.02 H new ATOM 0 HG2 ARG A 29 -5.213 10.295 -10.437 1.00 2.14 H new ATOM 0 HG3 ARG A 29 -5.655 9.887 -8.791 1.00 2.14 H new ATOM 0 HD2 ARG A 29 -5.937 12.075 -8.196 1.00 3.07 H new ATOM 0 HD3 ARG A 29 -4.445 12.572 -8.970 1.00 3.07 H new ATOM 0 HE ARG A 29 -7.129 12.799 -10.049 1.00 3.69 H new ATOM 0 HH11 ARG A 29 -3.827 12.077 -11.085 1.00 4.10 H new ATOM 0 HH12 ARG A 29 -4.011 12.873 -12.651 1.00 4.10 H new ATOM 0 HH21 ARG A 29 -7.332 13.946 -12.031 1.00 5.15 H new ATOM 0 HH22 ARG A 29 -5.997 13.932 -13.188 1.00 5.15 H new ATOM 565 N ARG A 30 -2.962 7.820 -7.267 1.00 0.75 N ATOM 566 CA ARG A 30 -3.384 6.505 -6.823 1.00 0.73 C ATOM 567 C ARG A 30 -3.382 6.417 -5.297 1.00 0.63 C ATOM 568 O ARG A 30 -4.324 5.875 -4.734 1.00 0.66 O ATOM 569 CB ARG A 30 -2.572 5.398 -7.503 1.00 0.81 C ATOM 570 CG ARG A 30 -3.320 4.063 -7.410 1.00 1.20 C ATOM 571 CD ARG A 30 -2.787 3.055 -8.429 1.00 1.72 C ATOM 572 NE ARG A 30 -3.632 1.854 -8.399 1.00 1.77 N ATOM 573 CZ ARG A 30 -4.077 1.133 -9.439 1.00 2.60 C ATOM 574 NH1 ARG A 30 -3.822 1.507 -10.700 1.00 3.93 N ATOM 575 NH2 ARG A 30 -4.783 0.029 -9.205 1.00 3.12 N ATOM 0 H ARG A 30 -2.117 7.835 -7.838 1.00 0.75 H new ATOM 0 HA ARG A 30 -4.416 6.346 -7.135 1.00 0.73 H new ATOM 0 HB2 ARG A 30 -2.398 5.654 -8.548 1.00 0.81 H new ATOM 0 HB3 ARG A 30 -1.594 5.310 -7.029 1.00 0.81 H new ATOM 0 HG2 ARG A 30 -3.217 3.655 -6.404 1.00 1.20 H new ATOM 0 HG3 ARG A 30 -4.384 4.227 -7.580 1.00 1.20 H new ATOM 0 HD2 ARG A 30 -2.789 3.492 -9.428 1.00 1.72 H new ATOM 0 HD3 ARG A 30 -1.754 2.795 -8.197 1.00 1.72 H new ATOM 0 HE ARG A 30 -3.915 1.529 -7.475 1.00 1.77 H new ATOM 0 HH11 ARG A 30 -3.281 2.353 -10.882 1.00 3.93 H new ATOM 0 HH12 ARG A 30 -4.169 0.946 -11.478 1.00 3.93 H new ATOM 0 HH21 ARG A 30 -4.978 -0.258 -8.246 1.00 3.12 H new ATOM 0 HH22 ARG A 30 -5.129 -0.530 -9.985 1.00 3.12 H new ATOM 589 N ARG A 31 -2.388 7.004 -4.618 1.00 0.59 N ATOM 590 CA ARG A 31 -2.418 7.129 -3.161 1.00 0.52 C ATOM 591 C ARG A 31 -3.663 7.875 -2.668 1.00 0.52 C ATOM 592 O ARG A 31 -4.225 7.451 -1.666 1.00 0.51 O ATOM 593 CB ARG A 31 -1.158 7.839 -2.634 1.00 0.57 C ATOM 594 CG ARG A 31 -0.196 6.848 -1.970 1.00 0.87 C ATOM 595 CD ARG A 31 1.170 7.489 -1.724 1.00 1.05 C ATOM 596 NE ARG A 31 1.923 7.611 -2.985 1.00 2.43 N ATOM 597 CZ ARG A 31 2.848 8.542 -3.267 1.00 3.34 C ATOM 598 NH1 ARG A 31 3.064 9.557 -2.420 1.00 4.05 N ATOM 599 NH2 ARG A 31 3.564 8.446 -4.392 1.00 4.41 N ATOM 0 H ARG A 31 -1.556 7.398 -5.056 1.00 0.59 H new ATOM 0 HA ARG A 31 -2.450 6.112 -2.769 1.00 0.52 H new ATOM 0 HB2 ARG A 31 -0.652 8.344 -3.457 1.00 0.57 H new ATOM 0 HB3 ARG A 31 -1.445 8.607 -1.916 1.00 0.57 H new ATOM 0 HG2 ARG A 31 -0.617 6.506 -1.024 1.00 0.87 H new ATOM 0 HG3 ARG A 31 -0.080 5.969 -2.604 1.00 0.87 H new ATOM 0 HD2 ARG A 31 1.040 8.474 -1.276 1.00 1.05 H new ATOM 0 HD3 ARG A 31 1.737 6.888 -1.013 1.00 1.05 H new ATOM 0 HE ARG A 31 1.723 6.924 -3.711 1.00 2.43 H new ATOM 0 HH11 ARG A 31 2.525 9.625 -1.557 1.00 4.05 H new ATOM 0 HH12 ARG A 31 3.768 10.262 -2.638 1.00 4.05 H new ATOM 0 HH21 ARG A 31 3.406 7.668 -5.032 1.00 4.41 H new ATOM 0 HH22 ARG A 31 4.268 9.151 -4.610 1.00 4.41 H new ATOM 613 N ILE A 32 -4.099 8.967 -3.308 1.00 0.59 N ATOM 614 CA ILE A 32 -5.334 9.641 -2.891 1.00 0.63 C ATOM 615 C ILE A 32 -6.511 8.664 -2.983 1.00 0.62 C ATOM 616 O ILE A 32 -7.233 8.465 -2.003 1.00 0.62 O ATOM 617 CB ILE A 32 -5.571 10.940 -3.688 1.00 0.77 C ATOM 618 CG1 ILE A 32 -4.528 12.022 -3.349 1.00 1.06 C ATOM 619 CG2 ILE A 32 -6.991 11.488 -3.480 1.00 0.84 C ATOM 620 CD1 ILE A 32 -4.681 12.636 -1.950 1.00 1.87 C ATOM 0 H ILE A 32 -3.625 9.396 -4.102 1.00 0.59 H new ATOM 0 HA ILE A 32 -5.237 9.949 -1.850 1.00 0.63 H new ATOM 0 HB ILE A 32 -5.458 10.678 -4.740 1.00 0.77 H new ATOM 0 HG12 ILE A 32 -3.532 11.588 -3.435 1.00 1.06 H new ATOM 0 HG13 ILE A 32 -4.594 12.818 -4.091 1.00 1.06 H new ATOM 0 HG21 ILE A 32 -7.116 12.403 -4.059 1.00 0.84 H new ATOM 0 HG22 ILE A 32 -7.719 10.747 -3.811 1.00 0.84 H new ATOM 0 HG23 ILE A 32 -7.147 11.703 -2.423 1.00 0.84 H new ATOM 0 HD11 ILE A 32 -3.907 13.387 -1.796 1.00 1.87 H new ATOM 0 HD12 ILE A 32 -5.662 13.103 -1.863 1.00 1.87 H new ATOM 0 HD13 ILE A 32 -4.583 11.854 -1.197 1.00 1.87 H new ATOM 632 N GLU A 33 -6.643 7.979 -4.122 1.00 0.66 N ATOM 633 CA GLU A 33 -7.652 6.938 -4.257 1.00 0.72 C ATOM 634 C GLU A 33 -7.498 5.867 -3.161 1.00 0.71 C ATOM 635 O GLU A 33 -8.493 5.438 -2.582 1.00 0.82 O ATOM 636 CB GLU A 33 -7.636 6.329 -5.669 1.00 0.90 C ATOM 637 CG GLU A 33 -7.628 7.359 -6.814 1.00 1.62 C ATOM 638 CD GLU A 33 -8.664 8.467 -6.661 1.00 3.06 C ATOM 639 OE1 GLU A 33 -9.838 8.117 -6.420 1.00 3.96 O ATOM 640 OE2 GLU A 33 -8.260 9.643 -6.810 1.00 4.24 O ATOM 0 H GLU A 33 -6.069 8.127 -4.952 1.00 0.66 H new ATOM 0 HA GLU A 33 -8.631 7.397 -4.118 1.00 0.72 H new ATOM 0 HB2 GLU A 33 -6.757 5.692 -5.765 1.00 0.90 H new ATOM 0 HB3 GLU A 33 -8.509 5.686 -5.783 1.00 0.90 H new ATOM 0 HG2 GLU A 33 -6.637 7.809 -6.877 1.00 1.62 H new ATOM 0 HG3 GLU A 33 -7.803 6.840 -7.756 1.00 1.62 H new ATOM 647 N ILE A 34 -6.270 5.461 -2.831 1.00 0.68 N ATOM 648 CA ILE A 34 -6.008 4.315 -1.960 1.00 0.75 C ATOM 649 C ILE A 34 -6.356 4.681 -0.520 1.00 0.65 C ATOM 650 O ILE A 34 -7.021 3.931 0.199 1.00 0.70 O ATOM 651 CB ILE A 34 -4.540 3.861 -2.137 1.00 0.94 C ATOM 652 CG1 ILE A 34 -4.431 2.574 -2.957 1.00 1.32 C ATOM 653 CG2 ILE A 34 -3.728 3.730 -0.850 1.00 1.06 C ATOM 654 CD1 ILE A 34 -4.708 1.329 -2.144 1.00 1.34 C ATOM 0 H ILE A 34 -5.423 5.922 -3.164 1.00 0.68 H new ATOM 0 HA ILE A 34 -6.637 3.468 -2.232 1.00 0.75 H new ATOM 0 HB ILE A 34 -4.088 4.687 -2.686 1.00 0.94 H new ATOM 0 HG12 ILE A 34 -5.132 2.620 -3.790 1.00 1.32 H new ATOM 0 HG13 ILE A 34 -3.431 2.506 -3.385 1.00 1.32 H new ATOM 0 HG21 ILE A 34 -2.715 3.407 -1.090 1.00 1.06 H new ATOM 0 HG22 ILE A 34 -3.690 4.695 -0.344 1.00 1.06 H new ATOM 0 HG23 ILE A 34 -4.198 2.995 -0.196 1.00 1.06 H new ATOM 0 HD11 ILE A 34 -4.615 0.450 -2.782 1.00 1.34 H new ATOM 0 HD12 ILE A 34 -3.991 1.261 -1.326 1.00 1.34 H new ATOM 0 HD13 ILE A 34 -5.718 1.377 -1.737 1.00 1.34 H new ATOM 666 N ALA A 35 -5.884 5.860 -0.118 1.00 0.60 N ATOM 667 CA ALA A 35 -6.131 6.460 1.171 1.00 0.61 C ATOM 668 C ALA A 35 -7.633 6.491 1.405 1.00 0.64 C ATOM 669 O ALA A 35 -8.102 6.012 2.432 1.00 0.76 O ATOM 670 CB ALA A 35 -5.524 7.867 1.188 1.00 0.58 C ATOM 0 H ALA A 35 -5.295 6.440 -0.715 1.00 0.60 H new ATOM 0 HA ALA A 35 -5.668 5.885 1.973 1.00 0.61 H new ATOM 0 HB1 ALA A 35 -5.705 8.330 2.158 1.00 0.58 H new ATOM 0 HB2 ALA A 35 -4.450 7.802 1.012 1.00 0.58 H new ATOM 0 HB3 ALA A 35 -5.984 8.471 0.406 1.00 0.58 H new ATOM 676 N HIS A 36 -8.387 7.006 0.428 1.00 0.59 N ATOM 677 CA HIS A 36 -9.834 7.077 0.531 1.00 0.64 C ATOM 678 C HIS A 36 -10.395 5.661 0.646 1.00 0.87 C ATOM 679 O HIS A 36 -11.085 5.338 1.610 1.00 1.44 O ATOM 680 CB HIS A 36 -10.418 7.837 -0.669 1.00 0.91 C ATOM 681 CG HIS A 36 -10.235 9.338 -0.618 1.00 1.17 C ATOM 682 ND1 HIS A 36 -11.170 10.266 -1.020 1.00 2.23 N ATOM 683 CD2 HIS A 36 -9.141 10.031 -0.166 1.00 2.28 C ATOM 684 CE1 HIS A 36 -10.649 11.487 -0.809 1.00 3.15 C ATOM 685 NE2 HIS A 36 -9.417 11.397 -0.288 1.00 3.24 N ATOM 0 H HIS A 36 -8.010 7.379 -0.443 1.00 0.59 H new ATOM 0 HA HIS A 36 -10.120 7.631 1.425 1.00 0.64 H new ATOM 0 HB2 HIS A 36 -9.955 7.459 -1.581 1.00 0.91 H new ATOM 0 HB3 HIS A 36 -11.483 7.617 -0.737 1.00 0.91 H new ATOM 0 HD2 HIS A 36 -8.228 9.599 0.216 1.00 2.28 H new ATOM 0 HE1 HIS A 36 -11.155 12.415 -1.029 1.00 3.15 H new ATOM 0 HE2 HIS A 36 -8.803 12.170 -0.032 1.00 3.24 H new ATOM 693 N ALA A 37 -10.065 4.819 -0.332 1.00 0.73 N ATOM 694 CA ALA A 37 -10.553 3.455 -0.462 1.00 0.92 C ATOM 695 C ALA A 37 -10.489 2.675 0.855 1.00 0.98 C ATOM 696 O ALA A 37 -11.522 2.219 1.340 1.00 1.20 O ATOM 697 CB ALA A 37 -9.780 2.749 -1.576 1.00 0.97 C ATOM 0 H ALA A 37 -9.426 5.082 -1.082 1.00 0.73 H new ATOM 0 HA ALA A 37 -11.610 3.495 -0.726 1.00 0.92 H new ATOM 0 HB1 ALA A 37 -10.142 1.726 -1.678 1.00 0.97 H new ATOM 0 HB2 ALA A 37 -9.928 3.281 -2.515 1.00 0.97 H new ATOM 0 HB3 ALA A 37 -8.718 2.736 -1.330 1.00 0.97 H new ATOM 703 N LEU A 38 -9.298 2.536 1.453 1.00 0.90 N ATOM 704 CA LEU A 38 -9.156 1.812 2.719 1.00 1.07 C ATOM 705 C LEU A 38 -9.310 2.722 3.946 1.00 1.13 C ATOM 706 O LEU A 38 -9.042 2.265 5.056 1.00 2.08 O ATOM 707 CB LEU A 38 -7.802 1.073 2.783 1.00 1.26 C ATOM 708 CG LEU A 38 -7.661 -0.223 1.964 1.00 0.92 C ATOM 709 CD1 LEU A 38 -9.002 -0.954 1.803 1.00 1.96 C ATOM 710 CD2 LEU A 38 -6.935 0.032 0.639 1.00 0.91 C ATOM 0 H LEU A 38 -8.426 2.913 1.082 1.00 0.90 H new ATOM 0 HA LEU A 38 -9.968 1.086 2.747 1.00 1.07 H new ATOM 0 HB2 LEU A 38 -7.026 1.764 2.455 1.00 1.26 H new ATOM 0 HB3 LEU A 38 -7.597 0.835 3.827 1.00 1.26 H new ATOM 0 HG LEU A 38 -7.028 -0.909 2.528 1.00 0.92 H new ATOM 0 HD11 LEU A 38 -8.854 -1.862 1.219 1.00 1.96 H new ATOM 0 HD12 LEU A 38 -9.394 -1.215 2.786 1.00 1.96 H new ATOM 0 HD13 LEU A 38 -9.711 -0.304 1.290 1.00 1.96 H new ATOM 0 HD21 LEU A 38 -6.851 -0.903 0.084 1.00 0.91 H new ATOM 0 HD22 LEU A 38 -7.498 0.755 0.049 1.00 0.91 H new ATOM 0 HD23 LEU A 38 -5.938 0.425 0.840 1.00 0.91 H new ATOM 722 N CYS A 39 -9.698 3.992 3.775 1.00 0.77 N ATOM 723 CA CYS A 39 -9.648 5.017 4.821 1.00 0.85 C ATOM 724 C CYS A 39 -8.310 5.015 5.581 1.00 0.75 C ATOM 725 O CYS A 39 -8.258 5.202 6.795 1.00 1.00 O ATOM 726 CB CYS A 39 -10.909 5.024 5.706 1.00 1.23 C ATOM 727 SG CYS A 39 -10.993 3.674 6.912 1.00 2.09 S ATOM 0 H CYS A 39 -10.062 4.341 2.888 1.00 0.77 H new ATOM 0 HA CYS A 39 -9.672 5.988 4.327 1.00 0.85 H new ATOM 0 HB2 CYS A 39 -10.957 5.973 6.239 1.00 1.23 H new ATOM 0 HB3 CYS A 39 -11.788 4.975 5.063 1.00 1.23 H new ATOM 0 HG CYS A 39 -10.214 2.705 6.533 1.00 2.09 H new ATOM 733 N LEU A 40 -7.208 4.850 4.838 1.00 0.52 N ATOM 734 CA LEU A 40 -5.838 4.971 5.322 1.00 0.49 C ATOM 735 C LEU A 40 -5.302 6.347 4.918 1.00 0.50 C ATOM 736 O LEU A 40 -5.977 7.102 4.226 1.00 0.55 O ATOM 737 CB LEU A 40 -5.000 3.810 4.743 1.00 0.54 C ATOM 738 CG LEU A 40 -4.777 2.642 5.722 1.00 0.66 C ATOM 739 CD1 LEU A 40 -6.040 2.187 6.452 1.00 0.96 C ATOM 740 CD2 LEU A 40 -4.166 1.432 5.010 1.00 0.74 C ATOM 0 H LEU A 40 -7.255 4.620 3.845 1.00 0.52 H new ATOM 0 HA LEU A 40 -5.785 4.899 6.408 1.00 0.49 H new ATOM 0 HB2 LEU A 40 -5.495 3.430 3.849 1.00 0.54 H new ATOM 0 HB3 LEU A 40 -4.030 4.197 4.430 1.00 0.54 H new ATOM 0 HG LEU A 40 -4.090 3.038 6.470 1.00 0.66 H new ATOM 0 HD11 LEU A 40 -5.796 1.362 7.121 1.00 0.96 H new ATOM 0 HD12 LEU A 40 -6.444 3.017 7.032 1.00 0.96 H new ATOM 0 HD13 LEU A 40 -6.782 1.857 5.725 1.00 0.96 H new ATOM 0 HD21 LEU A 40 -4.020 0.624 5.726 1.00 0.74 H new ATOM 0 HD22 LEU A 40 -4.837 1.099 4.218 1.00 0.74 H new ATOM 0 HD23 LEU A 40 -3.205 1.711 4.578 1.00 0.74 H new ATOM 752 N THR A 41 -4.090 6.684 5.361 1.00 0.61 N ATOM 753 CA THR A 41 -3.385 7.902 4.978 1.00 0.61 C ATOM 754 C THR A 41 -2.124 7.530 4.195 1.00 0.58 C ATOM 755 O THR A 41 -1.540 6.463 4.389 1.00 0.71 O ATOM 756 CB THR A 41 -3.076 8.754 6.219 1.00 0.74 C ATOM 757 OG1 THR A 41 -2.915 7.929 7.356 1.00 0.91 O ATOM 758 CG2 THR A 41 -4.225 9.728 6.498 1.00 1.18 C ATOM 0 H THR A 41 -3.561 6.102 6.011 1.00 0.61 H new ATOM 0 HA THR A 41 -4.015 8.511 4.329 1.00 0.61 H new ATOM 0 HB THR A 41 -2.156 9.305 6.023 1.00 0.74 H new ATOM 0 HG1 THR A 41 -1.995 8.003 7.686 1.00 0.91 H new ATOM 0 HG21 THR A 41 -3.991 10.324 7.380 1.00 1.18 H new ATOM 0 HG22 THR A 41 -4.360 10.387 5.640 1.00 1.18 H new ATOM 0 HG23 THR A 41 -5.143 9.167 6.673 1.00 1.18 H new ATOM 766 N GLU A 42 -1.704 8.431 3.311 1.00 0.61 N ATOM 767 CA GLU A 42 -0.593 8.268 2.394 1.00 0.70 C ATOM 768 C GLU A 42 0.684 7.947 3.157 1.00 0.58 C ATOM 769 O GLU A 42 1.503 7.161 2.688 1.00 0.60 O ATOM 770 CB GLU A 42 -0.430 9.508 1.497 1.00 1.04 C ATOM 771 CG GLU A 42 -0.014 10.819 2.191 1.00 1.75 C ATOM 772 CD GLU A 42 -1.109 11.396 3.073 1.00 3.12 C ATOM 773 OE1 GLU A 42 -1.267 10.844 4.187 1.00 4.64 O ATOM 774 OE2 GLU A 42 -1.797 12.318 2.593 1.00 3.53 O ATOM 0 H GLU A 42 -2.157 9.340 3.215 1.00 0.61 H new ATOM 0 HA GLU A 42 -0.806 7.425 1.737 1.00 0.70 H new ATOM 0 HB2 GLU A 42 0.312 9.279 0.732 1.00 1.04 H new ATOM 0 HB3 GLU A 42 -1.375 9.681 0.982 1.00 1.04 H new ATOM 0 HG2 GLU A 42 0.875 10.638 2.796 1.00 1.75 H new ATOM 0 HG3 GLU A 42 0.260 11.554 1.434 1.00 1.75 H new ATOM 781 N ARG A 43 0.850 8.543 4.340 1.00 0.57 N ATOM 782 CA ARG A 43 1.981 8.268 5.197 1.00 0.55 C ATOM 783 C ARG A 43 1.990 6.786 5.571 1.00 0.49 C ATOM 784 O ARG A 43 3.009 6.111 5.419 1.00 0.52 O ATOM 785 CB ARG A 43 1.914 9.208 6.409 1.00 0.64 C ATOM 786 CG ARG A 43 3.181 9.191 7.275 1.00 2.16 C ATOM 787 CD ARG A 43 3.173 8.049 8.300 1.00 3.07 C ATOM 788 NE ARG A 43 4.331 8.124 9.209 1.00 4.01 N ATOM 789 CZ ARG A 43 4.458 8.973 10.243 1.00 4.30 C ATOM 790 NH1 ARG A 43 3.466 9.823 10.528 1.00 4.22 N ATOM 791 NH2 ARG A 43 5.574 8.970 10.982 1.00 5.15 N ATOM 0 H ARG A 43 0.198 9.228 4.721 1.00 0.57 H new ATOM 0 HA ARG A 43 2.926 8.460 4.689 1.00 0.55 H new ATOM 0 HB2 ARG A 43 1.738 10.225 6.059 1.00 0.64 H new ATOM 0 HB3 ARG A 43 1.059 8.930 7.026 1.00 0.64 H new ATOM 0 HG2 ARG A 43 4.056 9.093 6.632 1.00 2.16 H new ATOM 0 HG3 ARG A 43 3.274 10.143 7.797 1.00 2.16 H new ATOM 0 HD2 ARG A 43 2.251 8.088 8.881 1.00 3.07 H new ATOM 0 HD3 ARG A 43 3.181 7.092 7.779 1.00 3.07 H new ATOM 0 HE ARG A 43 5.101 7.477 9.039 1.00 4.01 H new ATOM 0 HH11 ARG A 43 2.618 9.825 9.962 1.00 4.22 H new ATOM 0 HH12 ARG A 43 3.558 10.469 11.312 1.00 4.22 H new ATOM 0 HH21 ARG A 43 6.330 8.322 10.761 1.00 5.15 H new ATOM 0 HH22 ARG A 43 5.668 9.615 11.766 1.00 5.15 H new ATOM 805 N GLN A 44 0.874 6.255 6.080 1.00 0.49 N ATOM 806 CA GLN A 44 0.896 4.868 6.526 1.00 0.55 C ATOM 807 C GLN A 44 0.937 3.921 5.322 1.00 0.46 C ATOM 808 O GLN A 44 1.543 2.854 5.402 1.00 0.45 O ATOM 809 CB GLN A 44 -0.160 4.566 7.600 1.00 0.92 C ATOM 810 CG GLN A 44 -1.569 4.250 7.098 1.00 1.04 C ATOM 811 CD GLN A 44 -2.563 4.302 8.257 1.00 1.85 C ATOM 812 OE1 GLN A 44 -2.937 3.285 8.832 1.00 2.76 O ATOM 813 NE2 GLN A 44 -2.990 5.501 8.631 1.00 3.01 N ATOM 0 H GLN A 44 -0.016 6.742 6.189 1.00 0.49 H new ATOM 0 HA GLN A 44 1.824 4.679 7.065 1.00 0.55 H new ATOM 0 HB2 GLN A 44 0.189 3.721 8.194 1.00 0.92 H new ATOM 0 HB3 GLN A 44 -0.220 5.423 8.270 1.00 0.92 H new ATOM 0 HG2 GLN A 44 -1.858 4.965 6.328 1.00 1.04 H new ATOM 0 HG3 GLN A 44 -1.586 3.262 6.638 1.00 1.04 H new ATOM 0 HE21 GLN A 44 -2.666 6.334 8.139 1.00 3.01 H new ATOM 0 HE22 GLN A 44 -3.642 5.590 9.410 1.00 3.01 H new ATOM 822 N ILE A 45 0.366 4.338 4.184 1.00 0.46 N ATOM 823 CA ILE A 45 0.473 3.568 2.953 1.00 0.42 C ATOM 824 C ILE A 45 1.940 3.511 2.545 1.00 0.41 C ATOM 825 O ILE A 45 2.428 2.441 2.203 1.00 0.48 O ATOM 826 CB ILE A 45 -0.403 4.152 1.833 1.00 0.47 C ATOM 827 CG1 ILE A 45 -1.907 4.049 2.143 1.00 0.61 C ATOM 828 CG2 ILE A 45 -0.086 3.490 0.485 1.00 0.58 C ATOM 829 CD1 ILE A 45 -2.526 2.656 2.065 1.00 1.44 C ATOM 0 H ILE A 45 -0.171 5.201 4.098 1.00 0.46 H new ATOM 0 HA ILE A 45 0.103 2.558 3.128 1.00 0.42 H new ATOM 0 HB ILE A 45 -0.160 5.213 1.770 1.00 0.47 H new ATOM 0 HG12 ILE A 45 -2.076 4.441 3.146 1.00 0.61 H new ATOM 0 HG13 ILE A 45 -2.443 4.699 1.452 1.00 0.61 H new ATOM 0 HG21 ILE A 45 -0.720 3.921 -0.290 1.00 0.58 H new ATOM 0 HG22 ILE A 45 0.961 3.659 0.234 1.00 0.58 H new ATOM 0 HG23 ILE A 45 -0.274 2.418 0.553 1.00 0.58 H new ATOM 0 HD11 ILE A 45 -3.588 2.716 2.304 1.00 1.44 H new ATOM 0 HD12 ILE A 45 -2.403 2.259 1.057 1.00 1.44 H new ATOM 0 HD13 ILE A 45 -2.030 1.997 2.778 1.00 1.44 H new ATOM 841 N LYS A 46 2.653 4.642 2.585 1.00 0.42 N ATOM 842 CA LYS A 46 4.082 4.671 2.326 1.00 0.45 C ATOM 843 C LYS A 46 4.769 3.642 3.220 1.00 0.45 C ATOM 844 O LYS A 46 5.548 2.848 2.710 1.00 0.53 O ATOM 845 CB LYS A 46 4.658 6.083 2.519 1.00 0.55 C ATOM 846 CG LYS A 46 6.175 6.134 2.255 1.00 1.33 C ATOM 847 CD LYS A 46 6.810 7.424 2.803 1.00 1.92 C ATOM 848 CE LYS A 46 6.492 8.687 1.990 1.00 2.49 C ATOM 849 NZ LYS A 46 7.214 8.718 0.701 1.00 3.12 N ATOM 0 H LYS A 46 2.251 5.555 2.798 1.00 0.42 H new ATOM 0 HA LYS A 46 4.268 4.408 1.285 1.00 0.45 H new ATOM 0 HB2 LYS A 46 4.151 6.775 1.847 1.00 0.55 H new ATOM 0 HB3 LYS A 46 4.456 6.420 3.536 1.00 0.55 H new ATOM 0 HG2 LYS A 46 6.653 5.270 2.716 1.00 1.33 H new ATOM 0 HG3 LYS A 46 6.359 6.066 1.183 1.00 1.33 H new ATOM 0 HD2 LYS A 46 6.472 7.573 3.828 1.00 1.92 H new ATOM 0 HD3 LYS A 46 7.892 7.294 2.840 1.00 1.92 H new ATOM 0 HE2 LYS A 46 5.419 8.737 1.805 1.00 2.49 H new ATOM 0 HE3 LYS A 46 6.756 9.569 2.574 1.00 2.49 H new ATOM 0 HZ1 LYS A 46 6.969 9.588 0.187 1.00 3.12 H new ATOM 0 HZ2 LYS A 46 8.239 8.697 0.877 1.00 3.12 H new ATOM 0 HZ3 LYS A 46 6.943 7.891 0.131 1.00 3.12 H new ATOM 863 N ILE A 47 4.503 3.645 4.529 1.00 0.44 N ATOM 864 CA ILE A 47 5.107 2.666 5.430 1.00 0.48 C ATOM 865 C ILE A 47 4.782 1.228 4.995 1.00 0.44 C ATOM 866 O ILE A 47 5.699 0.419 4.854 1.00 0.49 O ATOM 867 CB ILE A 47 4.752 2.984 6.899 1.00 0.51 C ATOM 868 CG1 ILE A 47 5.806 3.912 7.534 1.00 0.91 C ATOM 869 CG2 ILE A 47 4.680 1.729 7.781 1.00 0.62 C ATOM 870 CD1 ILE A 47 6.012 5.243 6.806 1.00 1.54 C ATOM 0 H ILE A 47 3.878 4.310 4.984 1.00 0.44 H new ATOM 0 HA ILE A 47 6.192 2.742 5.365 1.00 0.48 H new ATOM 0 HB ILE A 47 3.772 3.460 6.859 1.00 0.51 H new ATOM 0 HG12 ILE A 47 5.514 4.119 8.564 1.00 0.91 H new ATOM 0 HG13 ILE A 47 6.759 3.384 7.572 1.00 0.91 H new ATOM 0 HG21 ILE A 47 4.427 2.016 8.802 1.00 0.62 H new ATOM 0 HG22 ILE A 47 3.916 1.055 7.393 1.00 0.62 H new ATOM 0 HG23 ILE A 47 5.646 1.224 7.775 1.00 0.62 H new ATOM 0 HD11 ILE A 47 6.771 5.828 7.325 1.00 1.54 H new ATOM 0 HD12 ILE A 47 6.338 5.052 5.783 1.00 1.54 H new ATOM 0 HD13 ILE A 47 5.074 5.798 6.790 1.00 1.54 H new ATOM 882 N TRP A 48 3.508 0.885 4.783 1.00 0.37 N ATOM 883 CA TRP A 48 3.139 -0.484 4.423 1.00 0.37 C ATOM 884 C TRP A 48 3.767 -0.878 3.072 1.00 0.39 C ATOM 885 O TRP A 48 4.328 -1.962 2.952 1.00 0.50 O ATOM 886 CB TRP A 48 1.615 -0.672 4.496 1.00 0.33 C ATOM 887 CG TRP A 48 1.094 -2.085 4.398 1.00 0.35 C ATOM 888 CD1 TRP A 48 0.577 -2.838 5.394 1.00 0.48 C ATOM 889 CD2 TRP A 48 0.966 -2.903 3.205 1.00 0.39 C ATOM 890 NE1 TRP A 48 0.079 -4.025 4.880 1.00 0.59 N ATOM 891 CE2 TRP A 48 0.282 -4.125 3.520 1.00 0.52 C ATOM 892 CE3 TRP A 48 1.314 -2.685 1.866 1.00 0.51 C ATOM 893 CZ2 TRP A 48 -0.072 -5.068 2.524 1.00 0.60 C ATOM 894 CZ3 TRP A 48 1.020 -3.630 0.897 1.00 0.54 C ATOM 895 CH2 TRP A 48 0.309 -4.783 1.218 1.00 0.54 C ATOM 0 H TRP A 48 2.722 1.531 4.854 1.00 0.37 H new ATOM 0 HA TRP A 48 3.553 -1.181 5.151 1.00 0.37 H new ATOM 0 HB2 TRP A 48 1.266 -0.247 5.437 1.00 0.33 H new ATOM 0 HB3 TRP A 48 1.163 -0.088 3.695 1.00 0.33 H new ATOM 0 HD1 TRP A 48 0.555 -2.556 6.436 1.00 0.48 H new ATOM 0 HE1 TRP A 48 -0.383 -4.740 5.442 1.00 0.59 H new ATOM 0 HE3 TRP A 48 1.817 -1.771 1.586 1.00 0.51 H new ATOM 0 HZ2 TRP A 48 -0.614 -5.969 2.769 1.00 0.60 H new ATOM 0 HZ3 TRP A 48 1.346 -3.470 -0.120 1.00 0.54 H new ATOM 0 HH2 TRP A 48 0.046 -5.475 0.431 1.00 0.54 H new ATOM 906 N PHE A 49 3.718 -0.005 2.057 1.00 0.37 N ATOM 907 CA PHE A 49 4.314 -0.243 0.738 1.00 0.43 C ATOM 908 C PHE A 49 5.836 -0.366 0.842 1.00 0.55 C ATOM 909 O PHE A 49 6.417 -1.278 0.255 1.00 0.83 O ATOM 910 CB PHE A 49 3.915 0.845 -0.281 1.00 0.43 C ATOM 911 CG PHE A 49 2.670 0.521 -1.094 1.00 0.45 C ATOM 912 CD1 PHE A 49 1.463 0.238 -0.429 1.00 0.47 C ATOM 913 CD2 PHE A 49 2.762 0.308 -2.484 1.00 0.56 C ATOM 914 CE1 PHE A 49 0.387 -0.338 -1.128 1.00 0.58 C ATOM 915 CE2 PHE A 49 1.675 -0.244 -3.185 1.00 0.65 C ATOM 916 CZ PHE A 49 0.498 -0.593 -2.504 1.00 0.65 C ATOM 0 H PHE A 49 3.255 0.901 2.132 1.00 0.37 H new ATOM 0 HA PHE A 49 3.918 -1.189 0.369 1.00 0.43 H new ATOM 0 HB2 PHE A 49 3.752 1.782 0.252 1.00 0.43 H new ATOM 0 HB3 PHE A 49 4.748 1.008 -0.965 1.00 0.43 H new ATOM 0 HD1 PHE A 49 1.362 0.464 0.622 1.00 0.47 H new ATOM 0 HD2 PHE A 49 3.668 0.569 -3.011 1.00 0.56 H new ATOM 0 HE1 PHE A 49 -0.526 -0.584 -0.606 1.00 0.58 H new ATOM 0 HE2 PHE A 49 1.746 -0.400 -4.251 1.00 0.65 H new ATOM 0 HZ PHE A 49 -0.319 -1.056 -3.037 1.00 0.65 H new ATOM 926 N GLN A 50 6.475 0.522 1.612 1.00 0.60 N ATOM 927 CA GLN A 50 7.900 0.481 1.916 1.00 0.62 C ATOM 928 C GLN A 50 8.254 -0.868 2.537 1.00 0.52 C ATOM 929 O GLN A 50 9.175 -1.531 2.057 1.00 0.54 O ATOM 930 CB GLN A 50 8.301 1.672 2.802 1.00 0.75 C ATOM 931 CG GLN A 50 9.786 1.670 3.198 1.00 0.70 C ATOM 932 CD GLN A 50 9.993 1.189 4.633 1.00 2.29 C ATOM 933 OE1 GLN A 50 10.044 -0.006 4.890 1.00 4.09 O ATOM 934 NE2 GLN A 50 10.116 2.116 5.580 1.00 2.31 N ATOM 0 H GLN A 50 5.997 1.309 2.051 1.00 0.60 H new ATOM 0 HA GLN A 50 8.476 0.577 0.996 1.00 0.62 H new ATOM 0 HB2 GLN A 50 8.075 2.599 2.275 1.00 0.75 H new ATOM 0 HB3 GLN A 50 7.692 1.663 3.706 1.00 0.75 H new ATOM 0 HG2 GLN A 50 10.343 1.027 2.516 1.00 0.70 H new ATOM 0 HG3 GLN A 50 10.192 2.676 3.090 1.00 0.70 H new ATOM 0 HE21 GLN A 50 10.069 3.105 5.335 1.00 2.31 H new ATOM 0 HE22 GLN A 50 10.257 1.837 6.551 1.00 2.31 H new ATOM 943 N ASN A 51 7.486 -1.310 3.532 1.00 0.56 N ATOM 944 CA ASN A 51 7.661 -2.645 4.082 1.00 0.64 C ATOM 945 C ASN A 51 7.489 -3.689 2.979 1.00 0.62 C ATOM 946 O ASN A 51 8.318 -4.588 2.866 1.00 0.66 O ATOM 947 CB ASN A 51 6.706 -2.908 5.255 1.00 0.85 C ATOM 948 CG ASN A 51 7.251 -2.349 6.566 1.00 1.25 C ATOM 949 OD1 ASN A 51 7.762 -3.092 7.397 1.00 2.28 O ATOM 950 ND2 ASN A 51 7.149 -1.041 6.774 1.00 2.36 N ATOM 0 H ASN A 51 6.743 -0.764 3.968 1.00 0.56 H new ATOM 0 HA ASN A 51 8.673 -2.720 4.480 1.00 0.64 H new ATOM 0 HB2 ASN A 51 5.737 -2.457 5.043 1.00 0.85 H new ATOM 0 HB3 ASN A 51 6.543 -3.981 5.357 1.00 0.85 H new ATOM 0 HD21 ASN A 51 7.500 -0.634 7.641 1.00 2.36 H new ATOM 0 HD22 ASN A 51 6.720 -0.444 6.067 1.00 2.36 H new ATOM 957 N ARG A 52 6.437 -3.578 2.156 1.00 0.66 N ATOM 958 CA ARG A 52 6.108 -4.634 1.207 1.00 0.63 C ATOM 959 C ARG A 52 7.214 -4.803 0.160 1.00 0.77 C ATOM 960 O ARG A 52 7.404 -5.904 -0.353 1.00 1.52 O ATOM 961 CB ARG A 52 4.696 -4.481 0.576 1.00 0.92 C ATOM 962 CG ARG A 52 3.774 -5.629 0.957 1.00 0.88 C ATOM 963 CD ARG A 52 2.757 -6.047 -0.090 1.00 1.76 C ATOM 964 NE ARG A 52 3.249 -7.142 -0.924 1.00 2.61 N ATOM 965 CZ ARG A 52 2.925 -8.426 -0.673 1.00 3.99 C ATOM 966 NH1 ARG A 52 2.642 -8.803 0.576 1.00 4.95 N ATOM 967 NH2 ARG A 52 2.816 -9.328 -1.650 1.00 5.05 N ATOM 0 H ARG A 52 5.809 -2.774 2.133 1.00 0.66 H new ATOM 0 HA ARG A 52 6.057 -5.562 1.777 1.00 0.63 H new ATOM 0 HB2 ARG A 52 4.254 -3.539 0.900 1.00 0.92 H new ATOM 0 HB3 ARG A 52 4.787 -4.434 -0.509 1.00 0.92 H new ATOM 0 HG2 ARG A 52 4.389 -6.495 1.203 1.00 0.88 H new ATOM 0 HG3 ARG A 52 3.237 -5.351 1.864 1.00 0.88 H new ATOM 0 HD2 ARG A 52 1.834 -6.353 0.403 1.00 1.76 H new ATOM 0 HD3 ARG A 52 2.513 -5.192 -0.721 1.00 1.76 H new ATOM 0 HE ARG A 52 3.854 -6.929 -1.717 1.00 2.61 H new ATOM 0 HH11 ARG A 52 2.672 -8.121 1.334 1.00 4.95 H new ATOM 0 HH12 ARG A 52 2.396 -9.773 0.773 1.00 4.95 H new ATOM 0 HH21 ARG A 52 2.979 -9.053 -2.619 1.00 5.05 H new ATOM 0 HH22 ARG A 52 2.569 -10.293 -1.428 1.00 5.05 H new ATOM 981 N ARG A 53 7.923 -3.718 -0.185 1.00 0.74 N ATOM 982 CA ARG A 53 9.002 -3.748 -1.172 1.00 0.78 C ATOM 983 C ARG A 53 10.402 -3.950 -0.591 1.00 0.53 C ATOM 984 O ARG A 53 11.287 -4.403 -1.324 1.00 0.53 O ATOM 985 CB ARG A 53 8.931 -2.532 -2.097 1.00 1.31 C ATOM 986 CG ARG A 53 9.107 -1.179 -1.402 1.00 1.74 C ATOM 987 CD ARG A 53 10.566 -0.730 -1.214 1.00 2.85 C ATOM 988 NE ARG A 53 10.674 0.702 -0.892 1.00 3.42 N ATOM 989 CZ ARG A 53 10.522 1.709 -1.769 1.00 3.57 C ATOM 990 NH1 ARG A 53 10.091 1.455 -3.010 1.00 3.58 N ATOM 991 NH2 ARG A 53 10.811 2.963 -1.406 1.00 4.72 N ATOM 0 H ARG A 53 7.760 -2.794 0.216 1.00 0.74 H new ATOM 0 HA ARG A 53 8.829 -4.647 -1.764 1.00 0.78 H new ATOM 0 HB2 ARG A 53 9.699 -2.632 -2.864 1.00 1.31 H new ATOM 0 HB3 ARG A 53 7.968 -2.539 -2.608 1.00 1.31 H new ATOM 0 HG2 ARG A 53 8.580 -0.419 -1.980 1.00 1.74 H new ATOM 0 HG3 ARG A 53 8.628 -1.225 -0.424 1.00 1.74 H new ATOM 0 HD2 ARG A 53 11.024 -1.315 -0.416 1.00 2.85 H new ATOM 0 HD3 ARG A 53 11.128 -0.939 -2.124 1.00 2.85 H new ATOM 0 HE ARG A 53 10.881 0.950 0.075 1.00 3.42 H new ATOM 0 HH11 ARG A 53 9.878 0.498 -3.290 1.00 3.58 H new ATOM 0 HH12 ARG A 53 9.975 2.219 -3.676 1.00 3.58 H new ATOM 0 HH21 ARG A 53 11.147 3.156 -0.463 1.00 4.72 H new ATOM 0 HH22 ARG A 53 10.695 3.726 -2.073 1.00 4.72 H new ATOM 1005 N MET A 54 10.641 -3.645 0.692 1.00 0.60 N ATOM 1006 CA MET A 54 11.779 -4.203 1.381 1.00 0.72 C ATOM 1007 C MET A 54 11.646 -5.728 1.259 1.00 0.70 C ATOM 1008 O MET A 54 10.540 -6.259 1.255 1.00 0.69 O ATOM 1009 CB MET A 54 11.805 -3.666 2.827 1.00 0.92 C ATOM 1010 CG MET A 54 12.124 -4.764 3.837 1.00 1.03 C ATOM 1011 SD MET A 54 12.498 -4.285 5.542 1.00 1.63 S ATOM 1012 CE MET A 54 14.053 -3.398 5.301 1.00 2.99 C ATOM 0 H MET A 54 10.062 -3.022 1.255 1.00 0.60 H new ATOM 0 HA MET A 54 12.740 -3.914 0.955 1.00 0.72 H new ATOM 0 HB2 MET A 54 12.549 -2.873 2.906 1.00 0.92 H new ATOM 0 HB3 MET A 54 10.839 -3.222 3.067 1.00 0.92 H new ATOM 0 HG2 MET A 54 11.275 -5.448 3.863 1.00 1.03 H new ATOM 0 HG3 MET A 54 12.976 -5.328 3.456 1.00 1.03 H new ATOM 0 HE1 MET A 54 14.517 -3.207 6.269 1.00 2.99 H new ATOM 0 HE2 MET A 54 14.725 -4.001 4.690 1.00 2.99 H new ATOM 0 HE3 MET A 54 13.857 -2.450 4.799 1.00 2.99 H new ATOM 1022 N LYS A 55 12.772 -6.419 1.083 1.00 0.95 N ATOM 1023 CA LYS A 55 12.821 -7.856 0.842 1.00 1.14 C ATOM 1024 C LYS A 55 12.390 -8.226 -0.586 1.00 1.04 C ATOM 1025 O LYS A 55 12.507 -9.388 -0.964 1.00 1.40 O ATOM 1026 CB LYS A 55 12.062 -8.639 1.931 1.00 1.45 C ATOM 1027 CG LYS A 55 12.506 -10.108 1.995 1.00 2.45 C ATOM 1028 CD LYS A 55 12.805 -10.606 3.417 1.00 3.60 C ATOM 1029 CE LYS A 55 13.943 -9.820 4.093 1.00 5.13 C ATOM 1030 NZ LYS A 55 13.491 -8.950 5.196 1.00 6.05 N ATOM 0 H LYS A 55 13.694 -5.983 1.105 1.00 0.95 H new ATOM 0 HA LYS A 55 13.864 -8.162 0.916 1.00 1.14 H new ATOM 0 HB2 LYS A 55 12.228 -8.167 2.899 1.00 1.45 H new ATOM 0 HB3 LYS A 55 10.991 -8.592 1.732 1.00 1.45 H new ATOM 0 HG2 LYS A 55 11.727 -10.732 1.558 1.00 2.45 H new ATOM 0 HG3 LYS A 55 13.398 -10.235 1.381 1.00 2.45 H new ATOM 0 HD2 LYS A 55 11.903 -10.525 4.023 1.00 3.60 H new ATOM 0 HD3 LYS A 55 13.071 -11.662 3.380 1.00 3.60 H new ATOM 0 HE2 LYS A 55 14.681 -10.525 4.477 1.00 5.13 H new ATOM 0 HE3 LYS A 55 14.446 -9.209 3.343 1.00 5.13 H new ATOM 0 HZ1 LYS A 55 14.129 -8.133 5.277 1.00 6.05 H new ATOM 0 HZ2 LYS A 55 12.525 -8.617 5.002 1.00 6.05 H new ATOM 0 HZ3 LYS A 55 13.500 -9.486 6.087 1.00 6.05 H new ATOM 1044 N TRP A 56 11.970 -7.254 -1.409 1.00 0.81 N ATOM 1045 CA TRP A 56 11.945 -7.411 -2.855 1.00 0.86 C ATOM 1046 C TRP A 56 13.104 -6.578 -3.394 1.00 0.83 C ATOM 1047 O TRP A 56 14.168 -7.113 -3.706 1.00 1.08 O ATOM 1048 CB TRP A 56 10.571 -7.020 -3.424 1.00 0.93 C ATOM 1049 CG TRP A 56 10.165 -7.682 -4.707 1.00 1.37 C ATOM 1050 CD1 TRP A 56 9.369 -8.769 -4.815 1.00 1.82 C ATOM 1051 CD2 TRP A 56 10.478 -7.294 -6.074 1.00 1.71 C ATOM 1052 NE1 TRP A 56 9.141 -9.053 -6.145 1.00 2.25 N ATOM 1053 CE2 TRP A 56 9.786 -8.157 -6.971 1.00 2.20 C ATOM 1054 CE3 TRP A 56 11.283 -6.292 -6.642 1.00 1.91 C ATOM 1055 CZ2 TRP A 56 9.857 -8.004 -8.364 1.00 2.68 C ATOM 1056 CZ3 TRP A 56 11.377 -6.132 -8.037 1.00 2.48 C ATOM 1057 CH2 TRP A 56 10.651 -6.976 -8.897 1.00 2.80 C ATOM 0 H TRP A 56 11.641 -6.344 -1.085 1.00 0.81 H new ATOM 0 HA TRP A 56 12.078 -8.448 -3.164 1.00 0.86 H new ATOM 0 HB2 TRP A 56 9.814 -7.242 -2.671 1.00 0.93 H new ATOM 0 HB3 TRP A 56 10.560 -5.941 -3.579 1.00 0.93 H new ATOM 0 HD1 TRP A 56 8.971 -9.331 -3.983 1.00 1.82 H new ATOM 0 HE1 TRP A 56 8.567 -9.829 -6.476 1.00 2.25 H new ATOM 0 HE3 TRP A 56 11.841 -5.631 -5.995 1.00 1.91 H new ATOM 0 HZ2 TRP A 56 9.309 -8.667 -9.017 1.00 2.68 H new ATOM 0 HZ3 TRP A 56 12.009 -5.359 -8.449 1.00 2.48 H new ATOM 0 HH2 TRP A 56 10.704 -6.833 -9.966 1.00 2.80 H new ATOM 1068 N LYS A 57 12.979 -5.247 -3.399 1.00 0.77 N ATOM 1069 CA LYS A 57 13.954 -4.366 -4.028 1.00 1.03 C ATOM 1070 C LYS A 57 15.236 -4.223 -3.198 1.00 1.17 C ATOM 1071 O LYS A 57 16.029 -3.323 -3.465 1.00 1.50 O ATOM 1072 CB LYS A 57 13.303 -3.004 -4.299 1.00 1.40 C ATOM 1073 CG LYS A 57 12.075 -3.165 -5.213 1.00 2.74 C ATOM 1074 CD LYS A 57 11.141 -1.965 -5.150 1.00 3.30 C ATOM 1075 CE LYS A 57 11.313 -0.905 -6.241 1.00 4.49 C ATOM 1076 NZ LYS A 57 12.661 -0.310 -6.329 1.00 4.59 N ATOM 0 H LYS A 57 12.197 -4.755 -2.966 1.00 0.77 H new ATOM 0 HA LYS A 57 14.260 -4.813 -4.974 1.00 1.03 H new ATOM 0 HB2 LYS A 57 13.005 -2.543 -3.357 1.00 1.40 H new ATOM 0 HB3 LYS A 57 14.026 -2.335 -4.766 1.00 1.40 H new ATOM 0 HG2 LYS A 57 12.408 -3.309 -6.241 1.00 2.74 H new ATOM 0 HG3 LYS A 57 11.528 -4.063 -4.926 1.00 2.74 H new ATOM 0 HD2 LYS A 57 10.115 -2.330 -5.188 1.00 3.30 H new ATOM 0 HD3 LYS A 57 11.272 -1.482 -4.182 1.00 3.30 H new ATOM 0 HE2 LYS A 57 11.067 -1.353 -7.204 1.00 4.49 H new ATOM 0 HE3 LYS A 57 10.591 -0.107 -6.068 1.00 4.49 H new ATOM 0 HZ1 LYS A 57 12.625 0.546 -6.918 1.00 4.59 H new ATOM 0 HZ2 LYS A 57 12.993 -0.061 -5.376 1.00 4.59 H new ATOM 0 HZ3 LYS A 57 13.316 -0.996 -6.756 1.00 4.59 H new ATOM 1090 N LYS A 58 15.473 -5.126 -2.239 1.00 1.10 N ATOM 1091 CA LYS A 58 16.752 -5.262 -1.570 1.00 1.44 C ATOM 1092 C LYS A 58 17.225 -6.701 -1.380 1.00 1.58 C ATOM 1093 O LYS A 58 18.247 -6.869 -0.712 1.00 2.20 O ATOM 1094 CB LYS A 58 16.724 -4.485 -0.243 1.00 1.67 C ATOM 1095 CG LYS A 58 16.994 -2.989 -0.434 1.00 3.17 C ATOM 1096 CD LYS A 58 18.338 -2.642 -1.103 1.00 4.34 C ATOM 1097 CE LYS A 58 19.576 -3.200 -0.375 1.00 4.47 C ATOM 1098 NZ LYS A 58 19.870 -4.630 -0.651 1.00 4.78 N ATOM 0 H LYS A 58 14.768 -5.785 -1.909 1.00 1.10 H new ATOM 0 HA LYS A 58 17.499 -4.828 -2.235 1.00 1.44 H new ATOM 0 HB2 LYS A 58 15.752 -4.618 0.232 1.00 1.67 H new ATOM 0 HB3 LYS A 58 17.469 -4.902 0.434 1.00 1.67 H new ATOM 0 HG2 LYS A 58 16.188 -2.565 -1.034 1.00 3.17 H new ATOM 0 HG3 LYS A 58 16.956 -2.503 0.541 1.00 3.17 H new ATOM 0 HD2 LYS A 58 18.330 -3.023 -2.124 1.00 4.34 H new ATOM 0 HD3 LYS A 58 18.428 -1.558 -1.168 1.00 4.34 H new ATOM 0 HE2 LYS A 58 20.444 -2.604 -0.656 1.00 4.47 H new ATOM 0 HE3 LYS A 58 19.437 -3.073 0.699 1.00 4.47 H new ATOM 0 HZ1 LYS A 58 20.848 -4.844 -0.368 1.00 4.78 H new ATOM 0 HZ2 LYS A 58 19.214 -5.230 -0.111 1.00 4.78 H new ATOM 0 HZ3 LYS A 58 19.754 -4.818 -1.667 1.00 4.78 H new ATOM 1112 N GLU A 59 16.577 -7.664 -2.047 1.00 1.32 N ATOM 1113 CA GLU A 59 16.932 -9.088 -2.013 1.00 1.57 C ATOM 1114 C GLU A 59 16.658 -9.861 -3.311 1.00 1.63 C ATOM 1115 O GLU A 59 17.234 -10.929 -3.496 1.00 2.06 O ATOM 1116 CB GLU A 59 16.191 -9.808 -0.877 1.00 1.82 C ATOM 1117 CG GLU A 59 16.730 -9.394 0.503 1.00 2.48 C ATOM 1118 CD GLU A 59 16.283 -10.306 1.639 1.00 2.58 C ATOM 1119 OE1 GLU A 59 15.602 -11.313 1.355 1.00 2.57 O ATOM 1120 OE2 GLU A 59 16.596 -9.946 2.794 1.00 3.69 O ATOM 0 H GLU A 59 15.771 -7.469 -2.640 1.00 1.32 H new ATOM 0 HA GLU A 59 18.011 -9.085 -1.859 1.00 1.57 H new ATOM 0 HB2 GLU A 59 15.126 -9.581 -0.935 1.00 1.82 H new ATOM 0 HB3 GLU A 59 16.295 -10.886 -1.000 1.00 1.82 H new ATOM 0 HG2 GLU A 59 17.819 -9.381 0.468 1.00 2.48 H new ATOM 0 HG3 GLU A 59 16.406 -8.376 0.718 1.00 2.48 H new ATOM 1127 N ASN A 60 15.739 -9.391 -4.162 1.00 1.56 N ATOM 1128 CA ASN A 60 15.031 -10.221 -5.137 1.00 2.11 C ATOM 1129 C ASN A 60 15.907 -11.223 -5.897 1.00 3.02 C ATOM 1130 O ASN A 60 15.491 -12.365 -6.075 1.00 4.41 O ATOM 1131 CB ASN A 60 14.238 -9.334 -6.108 1.00 1.95 C ATOM 1132 CG ASN A 60 13.238 -10.084 -6.988 1.00 1.95 C ATOM 1133 OD1 ASN A 60 12.631 -9.479 -7.864 1.00 2.67 O ATOM 1134 ND2 ASN A 60 13.025 -11.379 -6.772 1.00 2.14 N ATOM 0 H ASN A 60 15.464 -8.409 -4.191 1.00 1.56 H new ATOM 0 HA ASN A 60 14.350 -10.841 -4.554 1.00 2.11 H new ATOM 0 HB2 ASN A 60 13.701 -8.580 -5.533 1.00 1.95 H new ATOM 0 HB3 ASN A 60 14.941 -8.804 -6.751 1.00 1.95 H new ATOM 0 HD21 ASN A 60 12.347 -11.886 -7.340 1.00 2.14 H new ATOM 0 HD22 ASN A 60 13.540 -11.865 -6.038 1.00 2.14 H new ATOM 1141 N LYS A 61 17.075 -10.783 -6.369 1.00 2.88 N ATOM 1142 CA LYS A 61 18.072 -11.618 -7.012 1.00 4.18 C ATOM 1143 C LYS A 61 19.372 -11.514 -6.211 1.00 5.18 C ATOM 1144 O LYS A 61 19.643 -12.351 -5.360 1.00 6.03 O ATOM 1145 CB LYS A 61 18.232 -11.225 -8.494 1.00 4.39 C ATOM 1146 CG LYS A 61 17.690 -9.837 -8.887 1.00 4.13 C ATOM 1147 CD LYS A 61 17.965 -9.529 -10.370 1.00 4.68 C ATOM 1148 CE LYS A 61 19.408 -9.085 -10.669 1.00 5.86 C ATOM 1149 NZ LYS A 61 19.669 -7.687 -10.263 1.00 6.40 N ATOM 0 H LYS A 61 17.355 -9.804 -6.309 1.00 2.88 H new ATOM 0 HA LYS A 61 17.763 -12.663 -7.018 1.00 4.18 H new ATOM 0 HB2 LYS A 61 19.291 -11.265 -8.747 1.00 4.39 H new ATOM 0 HB3 LYS A 61 17.730 -11.975 -9.105 1.00 4.39 H new ATOM 0 HG2 LYS A 61 16.617 -9.796 -8.698 1.00 4.13 H new ATOM 0 HG3 LYS A 61 18.153 -9.073 -8.263 1.00 4.13 H new ATOM 0 HD2 LYS A 61 17.741 -10.417 -10.961 1.00 4.68 H new ATOM 0 HD3 LYS A 61 17.281 -8.747 -10.699 1.00 4.68 H new ATOM 0 HE2 LYS A 61 20.102 -9.746 -10.150 1.00 5.86 H new ATOM 0 HE3 LYS A 61 19.603 -9.192 -11.736 1.00 5.86 H new ATOM 0 HZ1 LYS A 61 20.654 -7.439 -10.486 1.00 6.40 H new ATOM 0 HZ2 LYS A 61 19.027 -7.051 -10.777 1.00 6.40 H new ATOM 0 HZ3 LYS A 61 19.510 -7.587 -9.240 1.00 6.40 H new ATOM 1163 N THR A 62 20.153 -10.464 -6.487 1.00 5.38 N ATOM 1164 CA THR A 62 21.317 -10.032 -5.718 1.00 6.41 C ATOM 1165 C THR A 62 22.172 -11.173 -5.140 1.00 7.55 C ATOM 1166 O THR A 62 22.031 -11.523 -3.971 1.00 8.29 O ATOM 1167 CB THR A 62 20.871 -9.038 -4.630 1.00 6.33 C ATOM 1168 OG1 THR A 62 19.671 -9.458 -4.017 1.00 6.07 O ATOM 1169 CG2 THR A 62 20.602 -7.656 -5.233 1.00 6.03 C ATOM 0 H THR A 62 19.979 -9.865 -7.294 1.00 5.38 H new ATOM 0 HA THR A 62 21.988 -9.537 -6.420 1.00 6.41 H new ATOM 0 HB THR A 62 21.679 -8.993 -3.899 1.00 6.33 H new ATOM 0 HG1 THR A 62 19.783 -10.366 -3.666 1.00 6.07 H new ATOM 0 HG21 THR A 62 20.288 -6.970 -4.446 1.00 6.03 H new ATOM 0 HG22 THR A 62 21.512 -7.280 -5.701 1.00 6.03 H new ATOM 0 HG23 THR A 62 19.814 -7.733 -5.982 1.00 6.03 H new ATOM 1177 N LYS A 63 23.123 -11.677 -5.939 1.00 8.06 N ATOM 1178 CA LYS A 63 24.282 -12.416 -5.437 1.00 9.17 C ATOM 1179 C LYS A 63 24.836 -11.664 -4.218 1.00 9.60 C ATOM 1180 O LYS A 63 25.189 -10.495 -4.350 1.00 9.36 O ATOM 1181 CB LYS A 63 25.341 -12.497 -6.558 1.00 9.65 C ATOM 1182 CG LYS A 63 26.661 -13.175 -6.137 1.00 10.98 C ATOM 1183 CD LYS A 63 27.819 -12.838 -7.095 1.00 11.28 C ATOM 1184 CE LYS A 63 27.842 -13.656 -8.397 1.00 11.62 C ATOM 1185 NZ LYS A 63 28.932 -14.653 -8.401 1.00 12.83 N ATOM 0 H LYS A 63 23.107 -11.581 -6.954 1.00 8.06 H new ATOM 0 HA LYS A 63 24.008 -13.429 -5.141 1.00 9.17 H new ATOM 0 HB2 LYS A 63 24.919 -13.043 -7.402 1.00 9.65 H new ATOM 0 HB3 LYS A 63 25.560 -11.488 -6.908 1.00 9.65 H new ATOM 0 HG2 LYS A 63 26.924 -12.860 -5.127 1.00 10.98 H new ATOM 0 HG3 LYS A 63 26.519 -14.255 -6.107 1.00 10.98 H new ATOM 0 HD2 LYS A 63 27.764 -11.779 -7.349 1.00 11.28 H new ATOM 0 HD3 LYS A 63 28.762 -12.992 -6.570 1.00 11.28 H new ATOM 0 HE2 LYS A 63 26.886 -14.163 -8.524 1.00 11.62 H new ATOM 0 HE3 LYS A 63 27.962 -12.983 -9.246 1.00 11.62 H new ATOM 0 HZ1 LYS A 63 29.365 -14.690 -9.346 1.00 12.83 H new ATOM 0 HZ2 LYS A 63 29.652 -14.383 -7.701 1.00 12.83 H new ATOM 0 HZ3 LYS A 63 28.548 -15.589 -8.159 1.00 12.83 H new ATOM 1199 N GLY A 64 24.892 -12.319 -3.054 1.00 10.62 N ATOM 1200 CA GLY A 64 25.312 -11.688 -1.808 1.00 11.39 C ATOM 1201 C GLY A 64 26.732 -11.135 -1.914 1.00 11.99 C ATOM 1202 O GLY A 64 26.937 -9.923 -1.959 1.00 11.82 O ATOM 0 H GLY A 64 24.646 -13.304 -2.954 1.00 10.62 H new ATOM 0 HA2 GLY A 64 24.624 -10.881 -1.557 1.00 11.39 H new ATOM 0 HA3 GLY A 64 25.262 -12.414 -0.996 1.00 11.39 H new ATOM 1206 N GLU A 65 27.715 -12.035 -1.971 1.00 13.03 N ATOM 1207 CA GLU A 65 29.119 -11.661 -1.961 1.00 14.02 C ATOM 1208 C GLU A 65 29.573 -11.377 -3.400 1.00 13.76 C ATOM 1209 O GLU A 65 29.320 -12.207 -4.273 1.00 14.02 O ATOM 1210 CB GLU A 65 29.949 -12.783 -1.316 1.00 15.59 C ATOM 1211 CG GLU A 65 29.296 -13.364 -0.049 1.00 16.37 C ATOM 1212 CD GLU A 65 28.824 -12.281 0.913 1.00 16.61 C ATOM 1213 OE1 GLU A 65 29.696 -11.503 1.357 1.00 17.26 O ATOM 1214 OE2 GLU A 65 27.600 -12.244 1.161 1.00 16.41 O ATOM 0 H GLU A 65 27.554 -13.041 -2.025 1.00 13.03 H new ATOM 0 HA GLU A 65 29.266 -10.757 -1.370 1.00 14.02 H new ATOM 0 HB2 GLU A 65 30.094 -13.583 -2.042 1.00 15.59 H new ATOM 0 HB3 GLU A 65 30.937 -12.397 -1.064 1.00 15.59 H new ATOM 0 HG2 GLU A 65 28.448 -13.987 -0.334 1.00 16.37 H new ATOM 0 HG3 GLU A 65 30.010 -14.011 0.460 1.00 16.37 H new ATOM 1221 N PRO A 66 30.224 -10.237 -3.682 1.00 13.55 N ATOM 1222 CA PRO A 66 30.694 -9.909 -5.019 1.00 13.61 C ATOM 1223 C PRO A 66 31.852 -10.832 -5.412 1.00 14.73 C ATOM 1224 O PRO A 66 32.916 -10.806 -4.795 1.00 15.51 O ATOM 1225 CB PRO A 66 31.109 -8.436 -4.961 1.00 13.39 C ATOM 1226 CG PRO A 66 31.506 -8.246 -3.496 1.00 13.77 C ATOM 1227 CD PRO A 66 30.555 -9.178 -2.744 1.00 13.60 C ATOM 0 HA PRO A 66 29.928 -10.055 -5.781 1.00 13.61 H new ATOM 0 HB2 PRO A 66 31.939 -8.224 -5.635 1.00 13.39 H new ATOM 0 HB3 PRO A 66 30.291 -7.775 -5.246 1.00 13.39 H new ATOM 0 HG2 PRO A 66 32.549 -8.514 -3.325 1.00 13.77 H new ATOM 0 HG3 PRO A 66 31.387 -7.210 -3.179 1.00 13.77 H new ATOM 0 HD2 PRO A 66 31.028 -9.581 -1.848 1.00 13.60 H new ATOM 0 HD3 PRO A 66 29.660 -8.647 -2.420 1.00 13.60 H new ATOM 1235 N GLY A 67 31.629 -11.641 -6.448 1.00 15.00 N ATOM 1236 CA GLY A 67 32.514 -12.647 -6.992 1.00 16.22 C ATOM 1237 C GLY A 67 31.690 -13.385 -8.046 1.00 16.23 C ATOM 1238 O GLY A 67 31.485 -14.607 -7.871 1.00 16.63 O ATOM 1239 OXT GLY A 67 31.276 -12.713 -9.015 1.00 16.08 O ATOM 0 H GLY A 67 30.750 -11.598 -6.964 1.00 15.00 H new ATOM 0 HA2 GLY A 67 33.401 -12.193 -7.434 1.00 16.22 H new ATOM 0 HA3 GLY A 67 32.859 -13.329 -6.215 1.00 16.22 H new TER 1243 GLY A 67