USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 479 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.146 USER MOD Single : A 7 TYR OH : rot 130:sc= 0.419 USER MOD Single : A 13 SER OG : rot -58:sc= 0.61 USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.056 USER MOD Single : A 16 ASN : amide:sc= 0.0761 K(o=0.076,f=-1.7!) USER MOD Single : A 17 CYS SG : rot -161:sc= 1.22 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0.14) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 1.17 (180deg=1.17) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 1.12 K(o=1.1,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -108:sc= 1.11 (180deg=-1) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.103 USER MOD Single : A 46 THR OG1 : rot 8:sc= 0.183 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc=-0.00475 K(o=-0.0048,f=-0.96) USER MOD Single : A 53 GLN : amide:sc= 0.795 K(o=0.8,f=-5.2!) USER MOD Single : A 56 GLN : amide:sc= -0.304 K(o=-0.3,f=-4.6!) USER MOD Single : A 62 HIS : no HE2:sc= 0.133 K(o=0.13,f=-2.7!) USER MOD Single : A 64 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0164) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 -10.194 -6.192 -6.627 1.00 1.06 N ATOM 46 CA LYS A 4 -9.700 -4.827 -6.637 1.00 0.71 C ATOM 47 C LYS A 4 -10.285 -4.095 -5.438 1.00 0.49 C ATOM 48 O LYS A 4 -11.477 -4.237 -5.166 1.00 0.54 O ATOM 49 CB LYS A 4 -10.016 -4.142 -7.975 1.00 0.98 C ATOM 50 CG LYS A 4 -11.519 -4.043 -8.278 1.00 1.31 C ATOM 51 CD LYS A 4 -11.721 -3.783 -9.777 1.00 2.23 C ATOM 52 CE LYS A 4 -13.204 -3.545 -10.095 1.00 2.97 C ATOM 53 NZ LYS A 4 -13.403 -3.048 -11.473 1.00 4.19 N ATOM 0 HA LYS A 4 -8.614 -4.811 -6.548 1.00 0.71 H new ATOM 0 HB2 LYS A 4 -9.589 -3.139 -7.970 1.00 0.98 H new ATOM 0 HB3 LYS A 4 -9.528 -4.692 -8.779 1.00 0.98 H new ATOM 0 HG2 LYS A 4 -12.021 -4.965 -7.987 1.00 1.31 H new ATOM 0 HG3 LYS A 4 -11.967 -3.238 -7.695 1.00 1.31 H new ATOM 0 HD2 LYS A 4 -11.135 -2.916 -10.082 1.00 2.23 H new ATOM 0 HD3 LYS A 4 -11.354 -4.634 -10.351 1.00 2.23 H new ATOM 0 HE2 LYS A 4 -13.757 -4.475 -9.962 1.00 2.97 H new ATOM 0 HE3 LYS A 4 -13.615 -2.825 -9.387 1.00 2.97 H new ATOM 0 HZ1 LYS A 4 -14.418 -2.901 -11.646 1.00 4.19 H new ATOM 0 HZ2 LYS A 4 -12.897 -2.147 -11.594 1.00 4.19 H new ATOM 0 HZ3 LYS A 4 -13.034 -3.746 -12.150 1.00 4.19 H new ATOM 67 N THR A 5 -9.467 -3.360 -4.684 1.00 0.37 N ATOM 68 CA THR A 5 -9.899 -2.732 -3.446 1.00 0.34 C ATOM 69 C THR A 5 -8.991 -1.567 -3.183 1.00 0.29 C ATOM 70 O THR A 5 -7.843 -1.571 -3.627 1.00 0.33 O ATOM 71 CB THR A 5 -9.849 -3.728 -2.273 1.00 0.40 C ATOM 72 OG1 THR A 5 -10.818 -4.690 -2.551 1.00 0.52 O ATOM 73 CG2 THR A 5 -10.229 -3.125 -0.917 1.00 0.46 C ATOM 0 H THR A 5 -8.489 -3.187 -4.918 1.00 0.37 H new ATOM 0 HA THR A 5 -10.932 -2.398 -3.541 1.00 0.34 H new ATOM 0 HB THR A 5 -8.826 -4.095 -2.193 1.00 0.40 H new ATOM 0 HG1 THR A 5 -10.832 -5.358 -1.834 1.00 0.52 H new ATOM 0 HG21 THR A 5 -10.168 -3.894 -0.147 1.00 0.46 H new ATOM 0 HG22 THR A 5 -9.543 -2.313 -0.675 1.00 0.46 H new ATOM 0 HG23 THR A 5 -11.247 -2.738 -0.963 1.00 0.46 H new ATOM 81 N VAL A 6 -9.511 -0.588 -2.447 1.00 0.31 N ATOM 82 CA VAL A 6 -8.722 0.491 -1.937 1.00 0.26 C ATOM 83 C VAL A 6 -8.954 0.676 -0.445 1.00 0.26 C ATOM 84 O VAL A 6 -10.061 0.468 0.045 1.00 0.36 O ATOM 85 CB VAL A 6 -8.967 1.738 -2.798 1.00 0.30 C ATOM 86 CG1 VAL A 6 -10.445 2.039 -3.051 1.00 0.40 C ATOM 87 CG2 VAL A 6 -8.298 2.999 -2.242 1.00 0.30 C ATOM 0 H VAL A 6 -10.498 -0.536 -2.196 1.00 0.31 H new ATOM 0 HA VAL A 6 -7.658 0.269 -2.015 1.00 0.26 H new ATOM 0 HB VAL A 6 -8.503 1.478 -3.749 1.00 0.30 H new ATOM 0 HG11 VAL A 6 -10.534 2.934 -3.666 1.00 0.40 H new ATOM 0 HG12 VAL A 6 -10.905 1.196 -3.568 1.00 0.40 H new ATOM 0 HG13 VAL A 6 -10.951 2.201 -2.099 1.00 0.40 H new ATOM 0 HG21 VAL A 6 -8.511 3.843 -2.898 1.00 0.30 H new ATOM 0 HG22 VAL A 6 -8.686 3.207 -1.245 1.00 0.30 H new ATOM 0 HG23 VAL A 6 -7.220 2.845 -2.187 1.00 0.30 H new ATOM 97 N TYR A 7 -7.877 1.019 0.265 1.00 0.18 N ATOM 98 CA TYR A 7 -7.839 1.165 1.709 1.00 0.20 C ATOM 99 C TYR A 7 -7.236 2.537 2.019 1.00 0.20 C ATOM 100 O TYR A 7 -6.388 3.008 1.259 1.00 0.26 O ATOM 101 CB TYR A 7 -6.971 0.044 2.296 1.00 0.23 C ATOM 102 CG TYR A 7 -7.207 -1.346 1.732 1.00 0.26 C ATOM 103 CD1 TYR A 7 -8.176 -2.179 2.316 1.00 1.63 C ATOM 104 CD2 TYR A 7 -6.379 -1.850 0.711 1.00 1.77 C ATOM 105 CE1 TYR A 7 -8.287 -3.522 1.920 1.00 1.58 C ATOM 106 CE2 TYR A 7 -6.470 -3.202 0.335 1.00 1.83 C ATOM 107 CZ TYR A 7 -7.410 -4.040 0.954 1.00 0.44 C ATOM 108 OH TYR A 7 -7.341 -5.387 0.761 1.00 0.64 O ATOM 0 H TYR A 7 -6.976 1.208 -0.174 1.00 0.18 H new ATOM 0 HA TYR A 7 -8.835 1.095 2.146 1.00 0.20 H new ATOM 0 HB2 TYR A 7 -5.924 0.304 2.142 1.00 0.23 H new ATOM 0 HB3 TYR A 7 -7.136 0.010 3.373 1.00 0.23 H new ATOM 0 HD1 TYR A 7 -8.838 -1.785 3.073 1.00 1.63 H new ATOM 0 HD2 TYR A 7 -5.674 -1.198 0.217 1.00 1.77 H new ATOM 0 HE1 TYR A 7 -9.045 -4.155 2.358 1.00 1.58 H new ATOM 0 HE2 TYR A 7 -5.817 -3.595 -0.430 1.00 1.83 H new ATOM 0 HH TYR A 7 -7.427 -5.585 -0.195 1.00 0.64 H new ATOM 118 N ARG A 8 -7.651 3.187 3.111 1.00 0.23 N ATOM 119 CA ARG A 8 -7.057 4.457 3.515 1.00 0.23 C ATOM 120 C ARG A 8 -5.866 4.192 4.415 1.00 0.18 C ATOM 121 O ARG A 8 -5.991 3.423 5.360 1.00 0.28 O ATOM 122 CB ARG A 8 -8.054 5.347 4.261 1.00 0.43 C ATOM 123 CG ARG A 8 -8.937 6.131 3.284 1.00 0.83 C ATOM 124 CD ARG A 8 -9.167 7.560 3.777 1.00 1.38 C ATOM 125 NE ARG A 8 -7.900 8.303 3.710 1.00 2.87 N ATOM 126 CZ ARG A 8 -7.433 9.150 4.633 1.00 4.12 C ATOM 127 NH1 ARG A 8 -8.254 9.696 5.536 1.00 4.03 N ATOM 128 NH2 ARG A 8 -6.130 9.415 4.651 1.00 6.03 N ATOM 0 H ARG A 8 -8.393 2.853 3.726 1.00 0.23 H new ATOM 0 HA ARG A 8 -6.750 4.979 2.609 1.00 0.23 H new ATOM 0 HB2 ARG A 8 -8.680 4.733 4.908 1.00 0.43 H new ATOM 0 HB3 ARG A 8 -7.514 6.041 4.905 1.00 0.43 H new ATOM 0 HG2 ARG A 8 -8.467 6.153 2.301 1.00 0.83 H new ATOM 0 HG3 ARG A 8 -9.895 5.624 3.168 1.00 0.83 H new ATOM 0 HD2 ARG A 8 -9.924 8.051 3.165 1.00 1.38 H new ATOM 0 HD3 ARG A 8 -9.542 7.549 4.800 1.00 1.38 H new ATOM 0 HE ARG A 8 -7.323 8.159 2.881 1.00 2.87 H new ATOM 0 HH11 ARG A 8 -9.248 9.468 5.525 1.00 4.03 H new ATOM 0 HH12 ARG A 8 -7.886 10.341 6.235 1.00 4.03 H new ATOM 0 HH21 ARG A 8 -5.511 8.975 3.970 1.00 6.03 H new ATOM 0 HH22 ARG A 8 -5.750 10.058 5.346 1.00 6.03 H new ATOM 142 N VAL A 9 -4.745 4.860 4.141 1.00 0.24 N ATOM 143 CA VAL A 9 -3.555 4.869 4.979 1.00 0.32 C ATOM 144 C VAL A 9 -3.436 6.249 5.601 1.00 0.42 C ATOM 145 O VAL A 9 -3.822 7.238 4.967 1.00 0.55 O ATOM 146 CB VAL A 9 -2.303 4.509 4.156 1.00 0.44 C ATOM 147 CG1 VAL A 9 -2.233 5.256 2.814 1.00 0.48 C ATOM 148 CG2 VAL A 9 -1.027 4.753 4.979 1.00 0.63 C ATOM 0 H VAL A 9 -4.641 5.428 3.300 1.00 0.24 H new ATOM 0 HA VAL A 9 -3.637 4.118 5.765 1.00 0.32 H new ATOM 0 HB VAL A 9 -2.379 3.448 3.919 1.00 0.44 H new ATOM 0 HG11 VAL A 9 -1.330 4.961 2.280 1.00 0.48 H new ATOM 0 HG12 VAL A 9 -3.108 5.007 2.213 1.00 0.48 H new ATOM 0 HG13 VAL A 9 -2.212 6.330 2.996 1.00 0.48 H new ATOM 0 HG21 VAL A 9 -0.153 4.493 4.381 1.00 0.63 H new ATOM 0 HG22 VAL A 9 -0.973 5.804 5.263 1.00 0.63 H new ATOM 0 HG23 VAL A 9 -1.049 4.135 5.877 1.00 0.63 H new ATOM 158 N ASP A 10 -2.872 6.313 6.813 1.00 0.44 N ATOM 159 CA ASP A 10 -2.485 7.577 7.407 1.00 0.46 C ATOM 160 C ASP A 10 -1.246 7.356 8.268 1.00 0.52 C ATOM 161 O ASP A 10 -0.948 6.220 8.640 1.00 0.66 O ATOM 162 CB ASP A 10 -3.663 8.192 8.187 1.00 0.73 C ATOM 163 CG ASP A 10 -4.184 9.440 7.483 1.00 1.44 C ATOM 164 OD1 ASP A 10 -3.349 10.336 7.245 1.00 2.02 O ATOM 165 OD2 ASP A 10 -5.391 9.477 7.148 1.00 2.69 O ATOM 0 H ASP A 10 -2.678 5.498 7.394 1.00 0.44 H new ATOM 0 HA ASP A 10 -2.229 8.301 6.633 1.00 0.46 H new ATOM 0 HB2 ASP A 10 -4.465 7.460 8.281 1.00 0.73 H new ATOM 0 HB3 ASP A 10 -3.343 8.446 9.198 1.00 0.73 H new ATOM 170 N GLY A 11 -0.532 8.445 8.562 1.00 0.57 N ATOM 171 CA GLY A 11 0.653 8.441 9.410 1.00 0.62 C ATOM 172 C GLY A 11 1.970 8.365 8.631 1.00 0.67 C ATOM 173 O GLY A 11 2.930 7.782 9.125 1.00 1.99 O ATOM 0 H GLY A 11 -0.770 9.371 8.208 1.00 0.57 H new ATOM 0 HA2 GLY A 11 0.654 9.344 10.021 1.00 0.62 H new ATOM 0 HA3 GLY A 11 0.596 7.594 10.094 1.00 0.62 H new ATOM 177 N LEU A 12 2.044 8.982 7.445 1.00 1.07 N ATOM 178 CA LEU A 12 3.280 9.176 6.696 1.00 0.99 C ATOM 179 C LEU A 12 3.116 10.339 5.718 1.00 1.11 C ATOM 180 O LEU A 12 2.007 10.847 5.554 1.00 1.34 O ATOM 181 CB LEU A 12 3.696 7.892 5.976 1.00 0.97 C ATOM 182 CG LEU A 12 2.558 7.097 5.320 1.00 1.37 C ATOM 183 CD1 LEU A 12 1.663 7.917 4.385 1.00 1.81 C ATOM 184 CD2 LEU A 12 3.207 5.975 4.517 1.00 2.18 C ATOM 0 H LEU A 12 1.225 9.367 6.974 1.00 1.07 H new ATOM 0 HA LEU A 12 4.079 9.423 7.395 1.00 0.99 H new ATOM 0 HB2 LEU A 12 4.425 8.148 5.207 1.00 0.97 H new ATOM 0 HB3 LEU A 12 4.202 7.244 6.692 1.00 0.97 H new ATOM 0 HG LEU A 12 1.904 6.741 6.116 1.00 1.37 H new ATOM 0 HD11 LEU A 12 0.888 7.275 3.967 1.00 1.81 H new ATOM 0 HD12 LEU A 12 1.199 8.729 4.945 1.00 1.81 H new ATOM 0 HD13 LEU A 12 2.265 8.332 3.576 1.00 1.81 H new ATOM 0 HD21 LEU A 12 2.433 5.381 4.031 1.00 2.18 H new ATOM 0 HD22 LEU A 12 3.865 6.403 3.761 1.00 2.18 H new ATOM 0 HD23 LEU A 12 3.787 5.338 5.185 1.00 2.18 H new ATOM 196 N SER A 13 4.213 10.763 5.076 1.00 1.23 N ATOM 197 CA SER A 13 4.225 11.881 4.139 1.00 1.54 C ATOM 198 C SER A 13 5.580 11.962 3.419 1.00 1.10 C ATOM 199 O SER A 13 6.260 12.981 3.524 1.00 1.42 O ATOM 200 CB SER A 13 3.917 13.188 4.900 1.00 2.26 C ATOM 201 OG SER A 13 3.982 14.304 4.037 1.00 3.53 O ATOM 0 H SER A 13 5.128 10.329 5.199 1.00 1.23 H new ATOM 0 HA SER A 13 3.458 11.729 3.380 1.00 1.54 H new ATOM 0 HB2 SER A 13 2.925 13.127 5.347 1.00 2.26 H new ATOM 0 HB3 SER A 13 4.628 13.314 5.717 1.00 2.26 H new ATOM 0 HG SER A 13 4.871 14.350 3.628 1.00 3.53 H new ATOM 207 N CYS A 14 5.976 10.915 2.681 1.00 0.73 N ATOM 208 CA CYS A 14 7.253 10.895 1.962 1.00 0.70 C ATOM 209 C CYS A 14 7.107 10.191 0.613 1.00 0.62 C ATOM 210 O CYS A 14 6.764 9.011 0.564 1.00 0.60 O ATOM 211 CB CYS A 14 8.342 10.201 2.800 1.00 1.08 C ATOM 212 SG CYS A 14 9.484 11.416 3.505 1.00 2.29 S ATOM 0 H CYS A 14 5.423 10.065 2.568 1.00 0.73 H new ATOM 0 HA CYS A 14 7.552 11.928 1.786 1.00 0.70 H new ATOM 0 HB2 CYS A 14 7.879 9.624 3.600 1.00 1.08 H new ATOM 0 HB3 CYS A 14 8.893 9.497 2.177 1.00 1.08 H new ATOM 0 HG CYS A 14 10.390 10.803 4.208 1.00 2.29 H new ATOM 218 N THR A 15 7.422 10.892 -0.482 1.00 0.71 N ATOM 219 CA THR A 15 7.415 10.351 -1.833 1.00 0.72 C ATOM 220 C THR A 15 8.226 9.056 -1.918 1.00 0.63 C ATOM 221 O THR A 15 7.741 8.050 -2.427 1.00 0.58 O ATOM 222 CB THR A 15 7.961 11.425 -2.781 1.00 0.89 C ATOM 223 OG1 THR A 15 7.377 12.665 -2.434 1.00 1.28 O ATOM 224 CG2 THR A 15 7.667 11.099 -4.248 1.00 1.25 C ATOM 0 H THR A 15 7.694 11.874 -0.445 1.00 0.71 H new ATOM 0 HA THR A 15 6.397 10.093 -2.124 1.00 0.72 H new ATOM 0 HB THR A 15 9.045 11.466 -2.675 1.00 0.89 H new ATOM 0 HG1 THR A 15 7.717 13.365 -3.030 1.00 1.28 H new ATOM 0 HG21 THR A 15 8.072 11.886 -4.884 1.00 1.25 H new ATOM 0 HG22 THR A 15 8.130 10.148 -4.509 1.00 1.25 H new ATOM 0 HG23 THR A 15 6.589 11.031 -4.397 1.00 1.25 H new ATOM 232 N ASN A 16 9.462 9.066 -1.408 1.00 0.67 N ATOM 233 CA ASN A 16 10.319 7.890 -1.399 1.00 0.66 C ATOM 234 C ASN A 16 9.612 6.709 -0.739 1.00 0.53 C ATOM 235 O ASN A 16 9.651 5.595 -1.257 1.00 0.52 O ATOM 236 CB ASN A 16 11.642 8.191 -0.685 1.00 0.79 C ATOM 237 CG ASN A 16 12.413 9.293 -1.403 1.00 1.41 C ATOM 238 OD1 ASN A 16 12.024 10.455 -1.332 1.00 2.68 O ATOM 239 ND2 ASN A 16 13.485 8.947 -2.111 1.00 2.37 N ATOM 0 H ASN A 16 9.891 9.893 -0.991 1.00 0.67 H new ATOM 0 HA ASN A 16 10.538 7.622 -2.433 1.00 0.66 H new ATOM 0 HB2 ASN A 16 11.444 8.492 0.344 1.00 0.79 H new ATOM 0 HB3 ASN A 16 12.249 7.287 -0.641 1.00 0.79 H new ATOM 0 HD21 ASN A 16 14.013 9.658 -2.618 1.00 2.37 H new ATOM 0 HD22 ASN A 16 13.779 7.971 -2.147 1.00 2.37 H new ATOM 246 N CYS A 17 8.953 6.954 0.396 1.00 0.48 N ATOM 247 CA CYS A 17 8.227 5.916 1.114 1.00 0.40 C ATOM 248 C CYS A 17 7.064 5.418 0.270 1.00 0.38 C ATOM 249 O CYS A 17 6.885 4.212 0.133 1.00 0.34 O ATOM 250 CB CYS A 17 7.734 6.393 2.480 1.00 0.44 C ATOM 251 SG CYS A 17 9.157 6.621 3.572 1.00 0.82 S ATOM 0 H CYS A 17 8.910 7.873 0.837 1.00 0.48 H new ATOM 0 HA CYS A 17 8.920 5.095 1.296 1.00 0.40 H new ATOM 0 HB2 CYS A 17 7.185 7.329 2.376 1.00 0.44 H new ATOM 0 HB3 CYS A 17 7.045 5.665 2.907 1.00 0.44 H new ATOM 0 HG CYS A 17 8.758 6.624 4.809 1.00 0.82 H new ATOM 257 N ALA A 18 6.285 6.332 -0.314 1.00 0.44 N ATOM 258 CA ALA A 18 5.187 5.983 -1.207 1.00 0.49 C ATOM 259 C ALA A 18 5.669 5.092 -2.355 1.00 0.49 C ATOM 260 O ALA A 18 5.056 4.068 -2.655 1.00 0.51 O ATOM 261 CB ALA A 18 4.526 7.256 -1.746 1.00 0.59 C ATOM 0 H ALA A 18 6.402 7.336 -0.178 1.00 0.44 H new ATOM 0 HA ALA A 18 4.448 5.417 -0.640 1.00 0.49 H new ATOM 0 HB1 ALA A 18 3.707 6.986 -2.412 1.00 0.59 H new ATOM 0 HB2 ALA A 18 4.139 7.845 -0.915 1.00 0.59 H new ATOM 0 HB3 ALA A 18 5.262 7.844 -2.295 1.00 0.59 H new ATOM 267 N ALA A 19 6.779 5.479 -2.981 1.00 0.51 N ATOM 268 CA ALA A 19 7.337 4.786 -4.135 1.00 0.61 C ATOM 269 C ALA A 19 7.841 3.401 -3.726 1.00 0.52 C ATOM 270 O ALA A 19 7.517 2.391 -4.352 1.00 0.54 O ATOM 271 CB ALA A 19 8.461 5.628 -4.748 1.00 0.77 C ATOM 0 H ALA A 19 7.322 6.294 -2.695 1.00 0.51 H new ATOM 0 HA ALA A 19 6.561 4.649 -4.888 1.00 0.61 H new ATOM 0 HB1 ALA A 19 8.877 5.107 -5.611 1.00 0.77 H new ATOM 0 HB2 ALA A 19 8.063 6.592 -5.063 1.00 0.77 H new ATOM 0 HB3 ALA A 19 9.245 5.784 -4.006 1.00 0.77 H new ATOM 277 N LYS A 20 8.627 3.349 -2.647 1.00 0.49 N ATOM 278 CA LYS A 20 9.062 2.095 -2.057 1.00 0.51 C ATOM 279 C LYS A 20 7.851 1.205 -1.793 1.00 0.39 C ATOM 280 O LYS A 20 7.865 0.040 -2.176 1.00 0.46 O ATOM 281 CB LYS A 20 9.874 2.381 -0.791 1.00 0.62 C ATOM 282 CG LYS A 20 10.207 1.117 0.013 1.00 0.60 C ATOM 283 CD LYS A 20 11.330 1.465 0.996 1.00 1.13 C ATOM 284 CE LYS A 20 11.465 0.382 2.070 1.00 1.90 C ATOM 285 NZ LYS A 20 12.523 0.703 3.047 1.00 2.64 N ATOM 0 H LYS A 20 8.975 4.177 -2.164 1.00 0.49 H new ATOM 0 HA LYS A 20 9.713 1.555 -2.744 1.00 0.51 H new ATOM 0 HB2 LYS A 20 10.801 2.882 -1.068 1.00 0.62 H new ATOM 0 HB3 LYS A 20 9.316 3.070 -0.157 1.00 0.62 H new ATOM 0 HG2 LYS A 20 9.327 0.763 0.550 1.00 0.60 H new ATOM 0 HG3 LYS A 20 10.519 0.313 -0.653 1.00 0.60 H new ATOM 0 HD2 LYS A 20 12.272 1.569 0.457 1.00 1.13 H new ATOM 0 HD3 LYS A 20 11.123 2.426 1.466 1.00 1.13 H new ATOM 0 HE2 LYS A 20 10.514 0.266 2.590 1.00 1.90 H new ATOM 0 HE3 LYS A 20 11.687 -0.574 1.595 1.00 1.90 H new ATOM 0 HZ1 LYS A 20 12.582 -0.055 3.757 1.00 2.64 H new ATOM 0 HZ2 LYS A 20 13.435 0.788 2.555 1.00 2.64 H new ATOM 0 HZ3 LYS A 20 12.299 1.602 3.519 1.00 2.64 H new ATOM 299 N PHE A 21 6.802 1.756 -1.179 1.00 0.29 N ATOM 300 CA PHE A 21 5.545 1.056 -0.973 1.00 0.29 C ATOM 301 C PHE A 21 5.010 0.492 -2.293 1.00 0.30 C ATOM 302 O PHE A 21 4.771 -0.710 -2.382 1.00 0.33 O ATOM 303 CB PHE A 21 4.500 1.965 -0.307 1.00 0.31 C ATOM 304 CG PHE A 21 4.154 1.601 1.118 1.00 0.76 C ATOM 305 CD1 PHE A 21 3.612 0.332 1.401 1.00 1.81 C ATOM 306 CD2 PHE A 21 4.160 2.597 2.108 1.00 2.16 C ATOM 307 CE1 PHE A 21 3.059 0.072 2.665 1.00 1.96 C ATOM 308 CE2 PHE A 21 3.605 2.333 3.368 1.00 2.28 C ATOM 309 CZ PHE A 21 3.011 1.088 3.632 1.00 1.29 C ATOM 0 H PHE A 21 6.807 2.707 -0.810 1.00 0.29 H new ATOM 0 HA PHE A 21 5.739 0.222 -0.299 1.00 0.29 H new ATOM 0 HB2 PHE A 21 4.868 2.991 -0.325 1.00 0.31 H new ATOM 0 HB3 PHE A 21 3.588 1.943 -0.904 1.00 0.31 H new ATOM 0 HD1 PHE A 21 3.622 -0.440 0.646 1.00 1.81 H new ATOM 0 HD2 PHE A 21 4.591 3.565 1.899 1.00 2.16 H new ATOM 0 HE1 PHE A 21 2.671 -0.910 2.893 1.00 1.96 H new ATOM 0 HE2 PHE A 21 3.634 3.089 4.138 1.00 2.28 H new ATOM 0 HZ PHE A 21 2.518 0.913 4.577 1.00 1.29 H new ATOM 319 N GLU A 22 4.789 1.335 -3.311 1.00 0.30 N ATOM 320 CA GLU A 22 4.173 0.870 -4.551 1.00 0.35 C ATOM 321 C GLU A 22 4.989 -0.280 -5.144 1.00 0.33 C ATOM 322 O GLU A 22 4.428 -1.294 -5.559 1.00 0.36 O ATOM 323 CB GLU A 22 3.929 2.016 -5.556 1.00 0.42 C ATOM 324 CG GLU A 22 4.995 2.266 -6.623 1.00 0.70 C ATOM 325 CD GLU A 22 4.498 3.235 -7.680 1.00 1.26 C ATOM 326 OE1 GLU A 22 3.917 2.721 -8.662 1.00 2.03 O ATOM 327 OE2 GLU A 22 4.707 4.450 -7.496 1.00 2.39 O ATOM 0 H GLU A 22 5.025 2.327 -3.298 1.00 0.30 H new ATOM 0 HA GLU A 22 3.181 0.485 -4.315 1.00 0.35 H new ATOM 0 HB2 GLU A 22 2.985 1.820 -6.065 1.00 0.42 H new ATOM 0 HB3 GLU A 22 3.800 2.938 -4.989 1.00 0.42 H new ATOM 0 HG2 GLU A 22 5.895 2.665 -6.155 1.00 0.70 H new ATOM 0 HG3 GLU A 22 5.271 1.322 -7.093 1.00 0.70 H new ATOM 334 N ARG A 23 6.319 -0.129 -5.164 1.00 0.33 N ATOM 335 CA ARG A 23 7.204 -1.174 -5.649 1.00 0.39 C ATOM 336 C ARG A 23 7.002 -2.424 -4.799 1.00 0.38 C ATOM 337 O ARG A 23 6.710 -3.478 -5.345 1.00 0.48 O ATOM 338 CB ARG A 23 8.672 -0.722 -5.621 1.00 0.48 C ATOM 339 CG ARG A 23 9.508 -1.590 -6.575 1.00 0.80 C ATOM 340 CD ARG A 23 11.007 -1.487 -6.273 1.00 1.15 C ATOM 341 NE ARG A 23 11.410 -2.428 -5.211 1.00 2.56 N ATOM 342 CZ ARG A 23 12.559 -2.406 -4.522 1.00 3.92 C ATOM 343 NH1 ARG A 23 13.429 -1.401 -4.682 1.00 4.05 N ATOM 344 NH2 ARG A 23 12.828 -3.406 -3.681 1.00 5.57 N ATOM 0 H ARG A 23 6.799 0.713 -4.847 1.00 0.33 H new ATOM 0 HA ARG A 23 6.960 -1.396 -6.688 1.00 0.39 H new ATOM 0 HB2 ARG A 23 8.744 0.326 -5.912 1.00 0.48 H new ATOM 0 HB3 ARG A 23 9.065 -0.799 -4.607 1.00 0.48 H new ATOM 0 HG2 ARG A 23 9.191 -2.630 -6.492 1.00 0.80 H new ATOM 0 HG3 ARG A 23 9.323 -1.281 -7.604 1.00 0.80 H new ATOM 0 HD2 ARG A 23 11.577 -1.693 -7.179 1.00 1.15 H new ATOM 0 HD3 ARG A 23 11.249 -0.469 -5.969 1.00 1.15 H new ATOM 0 HE ARG A 23 10.749 -3.169 -4.978 1.00 2.56 H new ATOM 0 HH11 ARG A 23 13.220 -0.644 -5.333 1.00 4.05 H new ATOM 0 HH12 ARG A 23 14.301 -1.392 -4.153 1.00 4.05 H new ATOM 0 HH21 ARG A 23 12.164 -4.172 -3.570 1.00 5.57 H new ATOM 0 HH22 ARG A 23 13.698 -3.405 -3.149 1.00 5.57 H new ATOM 358 N ASN A 24 7.119 -2.305 -3.473 1.00 0.32 N ATOM 359 CA ASN A 24 6.897 -3.393 -2.524 1.00 0.30 C ATOM 360 C ASN A 24 5.625 -4.161 -2.884 1.00 0.30 C ATOM 361 O ASN A 24 5.654 -5.385 -2.964 1.00 0.33 O ATOM 362 CB ASN A 24 6.803 -2.860 -1.083 1.00 0.37 C ATOM 363 CG ASN A 24 8.092 -3.018 -0.281 1.00 0.52 C ATOM 364 OD1 ASN A 24 8.857 -2.074 -0.099 1.00 1.76 O ATOM 365 ND2 ASN A 24 8.313 -4.210 0.262 1.00 1.56 N ATOM 0 H ASN A 24 7.377 -1.427 -3.022 1.00 0.32 H new ATOM 0 HA ASN A 24 7.749 -4.070 -2.583 1.00 0.30 H new ATOM 0 HB2 ASN A 24 6.532 -1.805 -1.113 1.00 0.37 H new ATOM 0 HB3 ASN A 24 5.998 -3.381 -0.565 1.00 0.37 H new ATOM 0 HD21 ASN A 24 9.135 -4.359 0.847 1.00 1.56 H new ATOM 0 HD22 ASN A 24 7.661 -4.976 0.094 1.00 1.56 H new ATOM 372 N VAL A 25 4.516 -3.449 -3.115 1.00 0.31 N ATOM 373 CA VAL A 25 3.273 -4.074 -3.555 1.00 0.31 C ATOM 374 C VAL A 25 3.481 -4.784 -4.892 1.00 0.32 C ATOM 375 O VAL A 25 3.163 -5.961 -5.014 1.00 0.32 O ATOM 376 CB VAL A 25 2.126 -3.048 -3.603 1.00 0.34 C ATOM 377 CG1 VAL A 25 0.821 -3.719 -4.043 1.00 0.35 C ATOM 378 CG2 VAL A 25 1.889 -2.436 -2.219 1.00 0.38 C ATOM 0 H VAL A 25 4.459 -2.437 -3.003 1.00 0.31 H new ATOM 0 HA VAL A 25 2.981 -4.832 -2.828 1.00 0.31 H new ATOM 0 HB VAL A 25 2.413 -2.274 -4.314 1.00 0.34 H new ATOM 0 HG11 VAL A 25 0.022 -2.978 -4.071 1.00 0.35 H new ATOM 0 HG12 VAL A 25 0.950 -4.151 -5.036 1.00 0.35 H new ATOM 0 HG13 VAL A 25 0.561 -4.507 -3.336 1.00 0.35 H new ATOM 0 HG21 VAL A 25 1.075 -1.714 -2.275 1.00 0.38 H new ATOM 0 HG22 VAL A 25 1.627 -3.224 -1.513 1.00 0.38 H new ATOM 0 HG23 VAL A 25 2.796 -1.934 -1.883 1.00 0.38 H new ATOM 388 N LYS A 26 4.024 -4.093 -5.892 1.00 0.35 N ATOM 389 CA LYS A 26 4.339 -4.675 -7.188 1.00 0.38 C ATOM 390 C LYS A 26 5.212 -5.941 -7.091 1.00 0.35 C ATOM 391 O LYS A 26 5.054 -6.838 -7.916 1.00 0.37 O ATOM 392 CB LYS A 26 4.943 -3.569 -8.062 1.00 0.47 C ATOM 393 CG LYS A 26 3.807 -2.688 -8.596 1.00 0.62 C ATOM 394 CD LYS A 26 4.311 -1.309 -9.024 1.00 0.70 C ATOM 395 CE LYS A 26 3.268 -0.643 -9.936 1.00 0.92 C ATOM 396 NZ LYS A 26 3.630 0.742 -10.296 1.00 1.37 N ATOM 0 H LYS A 26 4.259 -3.103 -5.821 1.00 0.35 H new ATOM 0 HA LYS A 26 3.427 -5.042 -7.658 1.00 0.38 H new ATOM 0 HB2 LYS A 26 5.645 -2.970 -7.482 1.00 0.47 H new ATOM 0 HB3 LYS A 26 5.504 -4.005 -8.889 1.00 0.47 H new ATOM 0 HG2 LYS A 26 3.333 -3.181 -9.445 1.00 0.62 H new ATOM 0 HG3 LYS A 26 3.044 -2.573 -7.827 1.00 0.62 H new ATOM 0 HD2 LYS A 26 4.492 -0.688 -8.147 1.00 0.70 H new ATOM 0 HD3 LYS A 26 5.261 -1.404 -9.549 1.00 0.70 H new ATOM 0 HE2 LYS A 26 3.156 -1.233 -10.845 1.00 0.92 H new ATOM 0 HE3 LYS A 26 2.300 -0.643 -9.435 1.00 0.92 H new ATOM 0 HZ1 LYS A 26 2.894 1.144 -10.911 1.00 1.37 H new ATOM 0 HZ2 LYS A 26 3.711 1.315 -9.432 1.00 1.37 H new ATOM 0 HZ3 LYS A 26 4.540 0.743 -10.799 1.00 1.37 H new ATOM 410 N GLU A 27 6.099 -6.052 -6.096 1.00 0.33 N ATOM 411 CA GLU A 27 6.887 -7.264 -5.879 1.00 0.34 C ATOM 412 C GLU A 27 6.047 -8.446 -5.367 1.00 0.34 C ATOM 413 O GLU A 27 6.521 -9.579 -5.390 1.00 0.44 O ATOM 414 CB GLU A 27 8.085 -6.994 -4.953 1.00 0.40 C ATOM 415 CG GLU A 27 8.932 -5.809 -5.443 1.00 0.62 C ATOM 416 CD GLU A 27 10.374 -5.856 -4.973 1.00 1.05 C ATOM 417 OE1 GLU A 27 11.064 -6.848 -5.277 1.00 2.00 O ATOM 418 OE2 GLU A 27 10.788 -4.852 -4.347 1.00 2.28 O ATOM 0 H GLU A 27 6.288 -5.308 -5.424 1.00 0.33 H new ATOM 0 HA GLU A 27 7.268 -7.558 -6.857 1.00 0.34 H new ATOM 0 HB2 GLU A 27 7.726 -6.791 -3.944 1.00 0.40 H new ATOM 0 HB3 GLU A 27 8.708 -7.887 -4.896 1.00 0.40 H new ATOM 0 HG2 GLU A 27 8.915 -5.787 -6.533 1.00 0.62 H new ATOM 0 HG3 GLU A 27 8.477 -4.881 -5.098 1.00 0.62 H new ATOM 425 N ILE A 28 4.822 -8.217 -4.878 1.00 0.32 N ATOM 426 CA ILE A 28 3.967 -9.297 -4.400 1.00 0.32 C ATOM 427 C ILE A 28 3.458 -10.109 -5.592 1.00 0.35 C ATOM 428 O ILE A 28 2.649 -9.658 -6.401 1.00 0.57 O ATOM 429 CB ILE A 28 2.784 -8.775 -3.576 1.00 0.36 C ATOM 430 CG1 ILE A 28 3.236 -7.943 -2.364 1.00 0.36 C ATOM 431 CG2 ILE A 28 1.866 -9.921 -3.116 1.00 0.45 C ATOM 432 CD1 ILE A 28 2.074 -7.188 -1.711 1.00 1.31 C ATOM 0 H ILE A 28 4.405 -7.289 -4.805 1.00 0.32 H new ATOM 0 HA ILE A 28 4.564 -9.931 -3.744 1.00 0.32 H new ATOM 0 HB ILE A 28 2.219 -8.119 -4.238 1.00 0.36 H new ATOM 0 HG12 ILE A 28 3.699 -8.600 -1.628 1.00 0.36 H new ATOM 0 HG13 ILE A 28 3.998 -7.230 -2.679 1.00 0.36 H new ATOM 0 HG21 ILE A 28 1.039 -9.514 -2.535 1.00 0.45 H new ATOM 0 HG22 ILE A 28 1.474 -10.445 -3.988 1.00 0.45 H new ATOM 0 HG23 ILE A 28 2.434 -10.617 -2.499 1.00 0.45 H new ATOM 0 HD11 ILE A 28 2.444 -6.616 -0.860 1.00 1.31 H new ATOM 0 HD12 ILE A 28 1.627 -6.510 -2.438 1.00 1.31 H new ATOM 0 HD13 ILE A 28 1.323 -7.901 -1.370 1.00 1.31 H new ATOM 444 N GLU A 29 3.871 -11.365 -5.620 1.00 0.50 N ATOM 445 CA GLU A 29 3.400 -12.386 -6.520 1.00 0.66 C ATOM 446 C GLU A 29 1.927 -12.662 -6.229 1.00 0.88 C ATOM 447 O GLU A 29 1.600 -13.432 -5.327 1.00 2.41 O ATOM 448 CB GLU A 29 4.259 -13.627 -6.267 1.00 0.87 C ATOM 449 CG GLU A 29 5.659 -13.523 -6.890 1.00 1.06 C ATOM 450 CD GLU A 29 5.667 -14.016 -8.334 1.00 1.53 C ATOM 451 OE1 GLU A 29 4.910 -13.435 -9.140 1.00 2.61 O ATOM 452 OE2 GLU A 29 6.412 -14.985 -8.597 1.00 2.61 O ATOM 0 H GLU A 29 4.583 -11.711 -4.977 1.00 0.50 H new ATOM 0 HA GLU A 29 3.481 -12.085 -7.564 1.00 0.66 H new ATOM 0 HB2 GLU A 29 4.356 -13.783 -5.193 1.00 0.87 H new ATOM 0 HB3 GLU A 29 3.751 -14.503 -6.671 1.00 0.87 H new ATOM 0 HG2 GLU A 29 5.997 -12.487 -6.856 1.00 1.06 H new ATOM 0 HG3 GLU A 29 6.365 -14.108 -6.301 1.00 1.06 H new ATOM 459 N GLY A 30 1.043 -12.007 -6.978 1.00 1.16 N ATOM 460 CA GLY A 30 -0.398 -12.157 -6.840 1.00 1.26 C ATOM 461 C GLY A 30 -1.131 -10.906 -7.312 1.00 1.12 C ATOM 462 O GLY A 30 -2.211 -10.996 -7.894 1.00 1.39 O ATOM 0 H GLY A 30 1.315 -11.348 -7.708 1.00 1.16 H new ATOM 0 HA2 GLY A 30 -0.734 -13.018 -7.418 1.00 1.26 H new ATOM 0 HA3 GLY A 30 -0.647 -12.356 -5.798 1.00 1.26 H new ATOM 466 N VAL A 31 -0.566 -9.722 -7.061 1.00 0.79 N ATOM 467 CA VAL A 31 -1.199 -8.488 -7.478 1.00 0.67 C ATOM 468 C VAL A 31 -0.933 -8.247 -8.969 1.00 0.66 C ATOM 469 O VAL A 31 0.034 -8.767 -9.521 1.00 0.84 O ATOM 470 CB VAL A 31 -0.751 -7.355 -6.545 1.00 0.68 C ATOM 471 CG1 VAL A 31 0.665 -6.858 -6.816 1.00 0.76 C ATOM 472 CG2 VAL A 31 -1.694 -6.170 -6.654 1.00 0.66 C ATOM 0 H VAL A 31 0.322 -9.602 -6.574 1.00 0.79 H new ATOM 0 HA VAL A 31 -2.284 -8.540 -7.386 1.00 0.67 H new ATOM 0 HB VAL A 31 -0.769 -7.785 -5.544 1.00 0.68 H new ATOM 0 HG11 VAL A 31 0.910 -6.058 -6.117 1.00 0.76 H new ATOM 0 HG12 VAL A 31 1.370 -7.680 -6.688 1.00 0.76 H new ATOM 0 HG13 VAL A 31 0.729 -6.481 -7.837 1.00 0.76 H new ATOM 0 HG21 VAL A 31 -1.360 -5.377 -5.985 1.00 0.66 H new ATOM 0 HG22 VAL A 31 -1.699 -5.802 -7.680 1.00 0.66 H new ATOM 0 HG23 VAL A 31 -2.701 -6.480 -6.375 1.00 0.66 H new ATOM 482 N THR A 32 -1.810 -7.486 -9.629 1.00 0.59 N ATOM 483 CA THR A 32 -1.685 -7.108 -11.031 1.00 0.66 C ATOM 484 C THR A 32 -1.361 -5.621 -11.094 1.00 0.63 C ATOM 485 O THR A 32 -0.315 -5.252 -11.624 1.00 0.74 O ATOM 486 CB THR A 32 -2.971 -7.455 -11.794 1.00 0.66 C ATOM 487 OG1 THR A 32 -3.279 -8.821 -11.605 1.00 0.72 O ATOM 488 CG2 THR A 32 -2.825 -7.190 -13.295 1.00 0.81 C ATOM 0 H THR A 32 -2.648 -7.108 -9.187 1.00 0.59 H new ATOM 0 HA THR A 32 -0.880 -7.664 -11.511 1.00 0.66 H new ATOM 0 HB THR A 32 -3.768 -6.822 -11.404 1.00 0.66 H new ATOM 0 HG1 THR A 32 -4.101 -9.041 -12.091 1.00 0.72 H new ATOM 0 HG21 THR A 32 -3.755 -7.447 -13.802 1.00 0.81 H new ATOM 0 HG22 THR A 32 -2.602 -6.136 -13.458 1.00 0.81 H new ATOM 0 HG23 THR A 32 -2.014 -7.798 -13.695 1.00 0.81 H new ATOM 496 N GLU A 33 -2.237 -4.781 -10.529 1.00 0.52 N ATOM 497 CA GLU A 33 -1.940 -3.351 -10.406 1.00 0.51 C ATOM 498 C GLU A 33 -2.031 -2.888 -8.956 1.00 0.42 C ATOM 499 O GLU A 33 -2.714 -3.493 -8.138 1.00 0.58 O ATOM 500 CB GLU A 33 -2.857 -2.512 -11.303 1.00 0.57 C ATOM 501 CG GLU A 33 -2.699 -2.867 -12.782 1.00 0.86 C ATOM 502 CD GLU A 33 -3.426 -1.848 -13.648 1.00 1.69 C ATOM 503 OE1 GLU A 33 -4.667 -1.783 -13.509 1.00 2.94 O ATOM 504 OE2 GLU A 33 -2.728 -1.142 -14.405 1.00 2.16 O ATOM 0 H GLU A 33 -3.144 -5.062 -10.155 1.00 0.52 H new ATOM 0 HA GLU A 33 -0.914 -3.202 -10.742 1.00 0.51 H new ATOM 0 HB2 GLU A 33 -3.894 -2.664 -11.003 1.00 0.57 H new ATOM 0 HB3 GLU A 33 -2.635 -1.455 -11.159 1.00 0.57 H new ATOM 0 HG2 GLU A 33 -1.642 -2.892 -13.047 1.00 0.86 H new ATOM 0 HG3 GLU A 33 -3.098 -3.864 -12.969 1.00 0.86 H new ATOM 511 N ALA A 34 -1.367 -1.780 -8.633 1.00 0.41 N ATOM 512 CA ALA A 34 -1.571 -1.086 -7.378 1.00 0.39 C ATOM 513 C ALA A 34 -1.360 0.393 -7.650 1.00 0.44 C ATOM 514 O ALA A 34 -0.422 0.739 -8.368 1.00 0.55 O ATOM 515 CB ALA A 34 -0.608 -1.617 -6.314 1.00 0.51 C ATOM 0 H ALA A 34 -0.673 -1.343 -9.240 1.00 0.41 H new ATOM 0 HA ALA A 34 -2.577 -1.250 -6.991 1.00 0.39 H new ATOM 0 HB1 ALA A 34 -0.773 -1.086 -5.376 1.00 0.51 H new ATOM 0 HB2 ALA A 34 -0.783 -2.682 -6.164 1.00 0.51 H new ATOM 0 HB3 ALA A 34 0.419 -1.461 -6.643 1.00 0.51 H new ATOM 521 N ILE A 35 -2.248 1.247 -7.134 1.00 0.44 N ATOM 522 CA ILE A 35 -2.189 2.683 -7.362 1.00 0.54 C ATOM 523 C ILE A 35 -2.169 3.290 -5.969 1.00 0.51 C ATOM 524 O ILE A 35 -3.193 3.275 -5.283 1.00 0.52 O ATOM 525 CB ILE A 35 -3.390 3.166 -8.200 1.00 0.60 C ATOM 526 CG1 ILE A 35 -3.462 2.454 -9.565 1.00 0.64 C ATOM 527 CG2 ILE A 35 -3.300 4.686 -8.404 1.00 0.74 C ATOM 528 CD1 ILE A 35 -4.882 2.483 -10.139 1.00 1.71 C ATOM 0 H ILE A 35 -3.028 0.955 -6.545 1.00 0.44 H new ATOM 0 HA ILE A 35 -1.313 2.981 -7.938 1.00 0.54 H new ATOM 0 HB ILE A 35 -4.300 2.919 -7.653 1.00 0.60 H new ATOM 0 HG12 ILE A 35 -2.776 2.934 -10.263 1.00 0.64 H new ATOM 0 HG13 ILE A 35 -3.134 1.420 -9.455 1.00 0.64 H new ATOM 0 HG21 ILE A 35 -4.150 5.025 -8.997 1.00 0.74 H new ATOM 0 HG22 ILE A 35 -3.312 5.185 -7.435 1.00 0.74 H new ATOM 0 HG23 ILE A 35 -2.374 4.929 -8.926 1.00 0.74 H new ATOM 0 HD11 ILE A 35 -4.896 1.972 -11.102 1.00 1.71 H new ATOM 0 HD12 ILE A 35 -5.563 1.980 -9.452 1.00 1.71 H new ATOM 0 HD13 ILE A 35 -5.199 3.517 -10.273 1.00 1.71 H new ATOM 540 N VAL A 36 -0.993 3.724 -5.510 1.00 0.56 N ATOM 541 CA VAL A 36 -0.812 4.073 -4.117 1.00 0.51 C ATOM 542 C VAL A 36 -0.465 5.553 -3.982 1.00 0.45 C ATOM 543 O VAL A 36 0.382 6.053 -4.718 1.00 0.65 O ATOM 544 CB VAL A 36 0.214 3.124 -3.488 1.00 0.81 C ATOM 545 CG1 VAL A 36 0.032 1.674 -3.975 1.00 2.40 C ATOM 546 CG2 VAL A 36 1.652 3.539 -3.794 1.00 1.76 C ATOM 0 H VAL A 36 -0.160 3.839 -6.088 1.00 0.56 H new ATOM 0 HA VAL A 36 -1.740 3.941 -3.560 1.00 0.51 H new ATOM 0 HB VAL A 36 0.036 3.182 -2.414 1.00 0.81 H new ATOM 0 HG11 VAL A 36 0.780 1.036 -3.504 1.00 2.40 H new ATOM 0 HG12 VAL A 36 -0.965 1.323 -3.708 1.00 2.40 H new ATOM 0 HG13 VAL A 36 0.152 1.636 -5.058 1.00 2.40 H new ATOM 0 HG21 VAL A 36 2.341 2.836 -3.327 1.00 1.76 H new ATOM 0 HG22 VAL A 36 1.809 3.538 -4.873 1.00 1.76 H new ATOM 0 HG23 VAL A 36 1.833 4.540 -3.401 1.00 1.76 H new ATOM 556 N ASN A 37 -1.127 6.262 -3.062 1.00 0.50 N ATOM 557 CA ASN A 37 -0.816 7.664 -2.812 1.00 0.73 C ATOM 558 C ASN A 37 0.217 7.761 -1.696 1.00 1.31 C ATOM 559 O ASN A 37 1.249 8.405 -1.855 1.00 2.88 O ATOM 560 CB ASN A 37 -2.082 8.438 -2.436 1.00 1.16 C ATOM 561 CG ASN A 37 -3.111 8.440 -3.564 1.00 1.37 C ATOM 562 OD1 ASN A 37 -3.189 9.381 -4.343 1.00 1.87 O ATOM 563 ND2 ASN A 37 -3.926 7.391 -3.653 1.00 2.16 N ATOM 0 H ASN A 37 -1.878 5.886 -2.483 1.00 0.50 H new ATOM 0 HA ASN A 37 -0.408 8.106 -3.721 1.00 0.73 H new ATOM 0 HB2 ASN A 37 -2.525 7.996 -1.543 1.00 1.16 H new ATOM 0 HB3 ASN A 37 -1.817 9.465 -2.186 1.00 1.16 H new ATOM 0 HD21 ASN A 37 -4.637 7.358 -4.384 1.00 2.16 H new ATOM 0 HD22 ASN A 37 -3.839 6.620 -2.991 1.00 2.16 H new ATOM 607 N SER A 41 -3.937 9.975 2.175 1.00 0.63 N ATOM 608 CA SER A 41 -4.815 9.580 1.086 1.00 1.00 C ATOM 609 C SER A 41 -5.131 8.085 1.201 1.00 0.55 C ATOM 610 O SER A 41 -5.695 7.682 2.223 1.00 0.51 O ATOM 611 CB SER A 41 -4.211 10.024 -0.255 1.00 2.07 C ATOM 612 OG SER A 41 -4.354 11.416 -0.441 1.00 2.51 O ATOM 0 HA SER A 41 -5.779 10.086 1.145 1.00 1.00 H new ATOM 0 HB2 SER A 41 -3.155 9.756 -0.288 1.00 2.07 H new ATOM 0 HB3 SER A 41 -4.700 9.493 -1.071 1.00 2.07 H new ATOM 0 HG SER A 41 -3.960 11.673 -1.301 1.00 2.51 H new ATOM 618 N LYS A 42 -4.815 7.275 0.182 1.00 0.45 N ATOM 619 CA LYS A 42 -5.250 5.889 0.090 1.00 0.26 C ATOM 620 C LYS A 42 -4.328 5.051 -0.801 1.00 0.26 C ATOM 621 O LYS A 42 -3.499 5.598 -1.536 1.00 0.44 O ATOM 622 CB LYS A 42 -6.728 5.836 -0.334 1.00 0.64 C ATOM 623 CG LYS A 42 -7.098 6.581 -1.628 1.00 1.02 C ATOM 624 CD LYS A 42 -8.449 7.304 -1.464 1.00 1.71 C ATOM 625 CE LYS A 42 -9.632 6.335 -1.227 1.00 2.89 C ATOM 626 NZ LYS A 42 -10.816 6.948 -0.567 1.00 3.97 N ATOM 0 H LYS A 42 -4.243 7.574 -0.608 1.00 0.45 H new ATOM 0 HA LYS A 42 -5.176 5.429 1.075 1.00 0.26 H new ATOM 0 HB2 LYS A 42 -7.013 4.790 -0.449 1.00 0.64 H new ATOM 0 HB3 LYS A 42 -7.331 6.243 0.478 1.00 0.64 H new ATOM 0 HG2 LYS A 42 -6.320 7.303 -1.875 1.00 1.02 H new ATOM 0 HG3 LYS A 42 -7.154 5.876 -2.458 1.00 1.02 H new ATOM 0 HD2 LYS A 42 -8.383 7.999 -0.627 1.00 1.71 H new ATOM 0 HD3 LYS A 42 -8.647 7.898 -2.356 1.00 1.71 H new ATOM 0 HE2 LYS A 42 -9.942 5.921 -2.186 1.00 2.89 H new ATOM 0 HE3 LYS A 42 -9.284 5.501 -0.617 1.00 2.89 H new ATOM 0 HZ1 LYS A 42 -10.886 6.602 0.411 1.00 3.97 H new ATOM 0 HZ2 LYS A 42 -10.713 7.983 -0.561 1.00 3.97 H new ATOM 0 HZ3 LYS A 42 -11.677 6.688 -1.089 1.00 3.97 H new ATOM 640 N ILE A 43 -4.480 3.729 -0.706 1.00 0.19 N ATOM 641 CA ILE A 43 -3.714 2.713 -1.413 1.00 0.19 C ATOM 642 C ILE A 43 -4.708 1.769 -2.091 1.00 0.17 C ATOM 643 O ILE A 43 -5.507 1.131 -1.405 1.00 0.18 O ATOM 644 CB ILE A 43 -2.723 2.030 -0.440 1.00 0.22 C ATOM 645 CG1 ILE A 43 -1.984 0.793 -0.995 1.00 0.43 C ATOM 646 CG2 ILE A 43 -3.333 1.714 0.930 1.00 0.29 C ATOM 647 CD1 ILE A 43 -2.731 -0.543 -0.912 1.00 0.98 C ATOM 0 H ILE A 43 -5.186 3.319 -0.095 1.00 0.19 H new ATOM 0 HA ILE A 43 -3.087 3.135 -2.198 1.00 0.19 H new ATOM 0 HB ILE A 43 -1.962 2.800 -0.312 1.00 0.22 H new ATOM 0 HG12 ILE A 43 -1.738 0.982 -2.040 1.00 0.43 H new ATOM 0 HG13 ILE A 43 -1.040 0.690 -0.459 1.00 0.43 H new ATOM 0 HG21 ILE A 43 -2.583 1.237 1.561 1.00 0.29 H new ATOM 0 HG22 ILE A 43 -3.668 2.638 1.401 1.00 0.29 H new ATOM 0 HG23 ILE A 43 -4.182 1.042 0.804 1.00 0.29 H new ATOM 0 HD11 ILE A 43 -2.110 -1.334 -1.333 1.00 0.98 H new ATOM 0 HD12 ILE A 43 -2.953 -0.772 0.130 1.00 0.98 H new ATOM 0 HD13 ILE A 43 -3.662 -0.475 -1.475 1.00 0.98 H new ATOM 659 N THR A 44 -4.702 1.728 -3.431 1.00 0.20 N ATOM 660 CA THR A 44 -5.482 0.782 -4.221 1.00 0.23 C ATOM 661 C THR A 44 -4.597 -0.390 -4.605 1.00 0.23 C ATOM 662 O THR A 44 -3.451 -0.191 -5.009 1.00 0.29 O ATOM 663 CB THR A 44 -6.059 1.452 -5.476 1.00 0.33 C ATOM 664 OG1 THR A 44 -6.757 2.599 -5.078 1.00 0.41 O ATOM 665 CG2 THR A 44 -7.000 0.544 -6.276 1.00 0.44 C ATOM 0 H THR A 44 -4.144 2.364 -4.000 1.00 0.20 H new ATOM 0 HA THR A 44 -6.321 0.428 -3.623 1.00 0.23 H new ATOM 0 HB THR A 44 -5.223 1.690 -6.134 1.00 0.33 H new ATOM 0 HG1 THR A 44 -7.133 3.043 -5.867 1.00 0.41 H new ATOM 0 HG21 THR A 44 -7.370 1.082 -7.149 1.00 0.44 H new ATOM 0 HG22 THR A 44 -6.459 -0.345 -6.600 1.00 0.44 H new ATOM 0 HG23 THR A 44 -7.841 0.248 -5.649 1.00 0.44 H new ATOM 673 N VAL A 45 -5.157 -1.592 -4.501 1.00 0.27 N ATOM 674 CA VAL A 45 -4.597 -2.846 -4.956 1.00 0.30 C ATOM 675 C VAL A 45 -5.595 -3.424 -5.955 1.00 0.30 C ATOM 676 O VAL A 45 -6.808 -3.246 -5.822 1.00 0.32 O ATOM 677 CB VAL A 45 -4.373 -3.747 -3.731 1.00 0.42 C ATOM 678 CG1 VAL A 45 -4.412 -5.247 -4.036 1.00 0.49 C ATOM 679 CG2 VAL A 45 -3.011 -3.419 -3.116 1.00 0.79 C ATOM 0 H VAL A 45 -6.072 -1.716 -4.068 1.00 0.27 H new ATOM 0 HA VAL A 45 -3.631 -2.740 -5.449 1.00 0.30 H new ATOM 0 HB VAL A 45 -5.198 -3.541 -3.049 1.00 0.42 H new ATOM 0 HG11 VAL A 45 -4.245 -5.810 -3.117 1.00 0.49 H new ATOM 0 HG12 VAL A 45 -5.386 -5.509 -4.450 1.00 0.49 H new ATOM 0 HG13 VAL A 45 -3.633 -5.492 -4.758 1.00 0.49 H new ATOM 0 HG21 VAL A 45 -2.843 -4.053 -2.246 1.00 0.79 H new ATOM 0 HG22 VAL A 45 -2.227 -3.597 -3.852 1.00 0.79 H new ATOM 0 HG23 VAL A 45 -2.992 -2.373 -2.811 1.00 0.79 H new ATOM 689 N THR A 46 -5.094 -4.077 -6.996 1.00 0.33 N ATOM 690 CA THR A 46 -5.885 -4.721 -8.015 1.00 0.38 C ATOM 691 C THR A 46 -5.121 -5.938 -8.448 1.00 0.39 C ATOM 692 O THR A 46 -3.930 -5.883 -8.716 1.00 0.64 O ATOM 693 CB THR A 46 -6.143 -3.746 -9.165 1.00 0.44 C ATOM 694 OG1 THR A 46 -7.057 -2.826 -8.642 1.00 0.50 O ATOM 695 CG2 THR A 46 -6.746 -4.393 -10.415 1.00 0.57 C ATOM 0 H THR A 46 -4.090 -4.171 -7.151 1.00 0.33 H new ATOM 0 HA THR A 46 -6.866 -5.022 -7.647 1.00 0.38 H new ATOM 0 HB THR A 46 -5.199 -3.314 -9.497 1.00 0.44 H new ATOM 0 HG1 THR A 46 -7.163 -2.981 -7.680 1.00 0.50 H new ATOM 0 HG21 THR A 46 -6.897 -3.633 -11.181 1.00 0.57 H new ATOM 0 HG22 THR A 46 -6.068 -5.158 -10.792 1.00 0.57 H new ATOM 0 HG23 THR A 46 -7.703 -4.849 -10.163 1.00 0.57 H new ATOM 703 N GLY A 47 -5.796 -7.063 -8.490 1.00 0.40 N ATOM 704 CA GLY A 47 -5.179 -8.277 -8.933 1.00 0.38 C ATOM 705 C GLY A 47 -5.837 -9.395 -8.134 1.00 0.37 C ATOM 706 O GLY A 47 -6.990 -9.746 -8.383 1.00 0.53 O ATOM 0 H GLY A 47 -6.775 -7.156 -8.220 1.00 0.40 H new ATOM 0 HA2 GLY A 47 -5.327 -8.422 -10.003 1.00 0.38 H new ATOM 0 HA3 GLY A 47 -4.103 -8.254 -8.760 1.00 0.38 H new ATOM 710 N GLU A 48 -5.117 -9.859 -7.111 1.00 0.39 N ATOM 711 CA GLU A 48 -5.526 -10.911 -6.192 1.00 0.53 C ATOM 712 C GLU A 48 -4.626 -10.865 -4.941 1.00 0.72 C ATOM 713 O GLU A 48 -3.949 -11.833 -4.605 1.00 0.97 O ATOM 714 CB GLU A 48 -5.482 -12.265 -6.927 1.00 0.58 C ATOM 715 CG GLU A 48 -6.444 -13.294 -6.321 1.00 0.80 C ATOM 716 CD GLU A 48 -6.428 -14.587 -7.127 1.00 1.37 C ATOM 717 OE1 GLU A 48 -7.024 -14.572 -8.226 1.00 2.29 O ATOM 718 OE2 GLU A 48 -5.811 -15.559 -6.640 1.00 2.20 O ATOM 0 H GLU A 48 -4.190 -9.491 -6.895 1.00 0.39 H new ATOM 0 HA GLU A 48 -6.551 -10.766 -5.851 1.00 0.53 H new ATOM 0 HB2 GLU A 48 -5.732 -12.113 -7.977 1.00 0.58 H new ATOM 0 HB3 GLU A 48 -4.466 -12.659 -6.895 1.00 0.58 H new ATOM 0 HG2 GLU A 48 -6.161 -13.500 -5.289 1.00 0.80 H new ATOM 0 HG3 GLU A 48 -7.454 -12.886 -6.299 1.00 0.80 H new ATOM 725 N ALA A 49 -4.585 -9.711 -4.260 1.00 0.65 N ATOM 726 CA ALA A 49 -3.900 -9.537 -2.983 1.00 0.76 C ATOM 727 C ALA A 49 -4.704 -8.570 -2.109 1.00 0.58 C ATOM 728 O ALA A 49 -5.561 -7.858 -2.630 1.00 0.50 O ATOM 729 CB ALA A 49 -2.485 -9.008 -3.234 1.00 0.90 C ATOM 0 H ALA A 49 -5.037 -8.860 -4.593 1.00 0.65 H new ATOM 0 HA ALA A 49 -3.822 -10.491 -2.462 1.00 0.76 H new ATOM 0 HB1 ALA A 49 -1.971 -8.877 -2.282 1.00 0.90 H new ATOM 0 HB2 ALA A 49 -1.934 -9.720 -3.849 1.00 0.90 H new ATOM 0 HB3 ALA A 49 -2.541 -8.050 -3.751 1.00 0.90 H new ATOM 735 N SER A 50 -4.419 -8.534 -0.802 1.00 0.56 N ATOM 736 CA SER A 50 -5.137 -7.729 0.183 1.00 0.42 C ATOM 737 C SER A 50 -4.166 -6.937 1.066 1.00 0.34 C ATOM 738 O SER A 50 -2.983 -7.279 1.124 1.00 0.43 O ATOM 739 CB SER A 50 -5.978 -8.659 1.060 1.00 0.48 C ATOM 740 OG SER A 50 -6.882 -9.422 0.282 1.00 0.87 O ATOM 0 H SER A 50 -3.661 -9.080 -0.393 1.00 0.56 H new ATOM 0 HA SER A 50 -5.774 -7.018 -0.343 1.00 0.42 H new ATOM 0 HB2 SER A 50 -5.322 -9.327 1.619 1.00 0.48 H new ATOM 0 HB3 SER A 50 -6.532 -8.070 1.792 1.00 0.48 H new ATOM 0 HG SER A 50 -7.405 -10.008 0.869 1.00 0.87 H new ATOM 746 N ILE A 51 -4.669 -5.907 1.776 1.00 0.30 N ATOM 747 CA ILE A 51 -3.826 -5.002 2.567 1.00 0.40 C ATOM 748 C ILE A 51 -2.814 -5.777 3.394 1.00 0.34 C ATOM 749 O ILE A 51 -1.653 -5.437 3.310 1.00 0.32 O ATOM 750 CB ILE A 51 -4.592 -3.967 3.427 1.00 0.53 C ATOM 751 CG1 ILE A 51 -3.797 -2.672 3.668 1.00 0.69 C ATOM 752 CG2 ILE A 51 -5.106 -4.519 4.765 1.00 0.57 C ATOM 753 CD1 ILE A 51 -2.495 -2.827 4.460 1.00 2.62 C ATOM 0 H ILE A 51 -5.664 -5.684 1.814 1.00 0.30 H new ATOM 0 HA ILE A 51 -3.296 -4.399 1.829 1.00 0.40 H new ATOM 0 HB ILE A 51 -5.464 -3.727 2.818 1.00 0.53 H new ATOM 0 HG12 ILE A 51 -3.561 -2.227 2.701 1.00 0.69 H new ATOM 0 HG13 ILE A 51 -4.439 -1.966 4.195 1.00 0.69 H new ATOM 0 HG21 ILE A 51 -5.631 -3.731 5.306 1.00 0.57 H new ATOM 0 HG22 ILE A 51 -5.789 -5.348 4.578 1.00 0.57 H new ATOM 0 HG23 ILE A 51 -4.264 -4.870 5.361 1.00 0.57 H new ATOM 0 HD11 ILE A 51 -2.018 -1.853 4.570 1.00 2.62 H new ATOM 0 HD12 ILE A 51 -2.715 -3.237 5.446 1.00 2.62 H new ATOM 0 HD13 ILE A 51 -1.824 -3.502 3.928 1.00 2.62 H new ATOM 765 N GLN A 52 -3.211 -6.818 4.135 1.00 0.40 N ATOM 766 CA GLN A 52 -2.337 -7.640 4.979 1.00 0.41 C ATOM 767 C GLN A 52 -0.901 -7.753 4.440 1.00 0.39 C ATOM 768 O GLN A 52 0.076 -7.495 5.145 1.00 0.39 O ATOM 769 CB GLN A 52 -2.957 -9.042 5.103 1.00 0.48 C ATOM 770 CG GLN A 52 -4.228 -9.074 5.967 1.00 0.59 C ATOM 771 CD GLN A 52 -3.947 -8.876 7.455 1.00 1.82 C ATOM 772 OE1 GLN A 52 -2.802 -8.879 7.894 1.00 2.85 O ATOM 773 NE2 GLN A 52 -4.994 -8.708 8.256 1.00 2.49 N ATOM 0 H GLN A 52 -4.184 -7.122 4.164 1.00 0.40 H new ATOM 0 HA GLN A 52 -2.262 -7.152 5.951 1.00 0.41 H new ATOM 0 HB2 GLN A 52 -3.194 -9.415 4.107 1.00 0.48 H new ATOM 0 HB3 GLN A 52 -2.219 -9.721 5.530 1.00 0.48 H new ATOM 0 HG2 GLN A 52 -4.911 -8.296 5.626 1.00 0.59 H new ATOM 0 HG3 GLN A 52 -4.734 -10.029 5.823 1.00 0.59 H new ATOM 0 HE21 GLN A 52 -5.938 -8.709 7.869 1.00 2.49 H new ATOM 0 HE22 GLN A 52 -4.854 -8.578 9.258 1.00 2.49 H new ATOM 782 N GLN A 53 -0.779 -8.114 3.163 1.00 0.39 N ATOM 783 CA GLN A 53 0.511 -8.312 2.514 1.00 0.43 C ATOM 784 C GLN A 53 1.278 -6.981 2.412 1.00 0.38 C ATOM 785 O GLN A 53 2.469 -6.890 2.707 1.00 0.39 O ATOM 786 CB GLN A 53 0.257 -8.938 1.142 1.00 0.55 C ATOM 787 CG GLN A 53 -0.479 -10.282 1.269 1.00 0.72 C ATOM 788 CD GLN A 53 -1.157 -10.648 -0.040 1.00 1.55 C ATOM 789 OE1 GLN A 53 -2.347 -10.404 -0.215 1.00 3.50 O ATOM 790 NE2 GLN A 53 -0.406 -11.219 -0.974 1.00 1.17 N ATOM 0 H GLN A 53 -1.577 -8.277 2.549 1.00 0.39 H new ATOM 0 HA GLN A 53 1.138 -8.982 3.102 1.00 0.43 H new ATOM 0 HB2 GLN A 53 -0.333 -8.254 0.531 1.00 0.55 H new ATOM 0 HB3 GLN A 53 1.206 -9.088 0.627 1.00 0.55 H new ATOM 0 HG2 GLN A 53 0.227 -11.064 1.550 1.00 0.72 H new ATOM 0 HG3 GLN A 53 -1.222 -10.222 2.065 1.00 0.72 H new ATOM 0 HE21 GLN A 53 0.580 -11.406 -0.792 1.00 1.17 H new ATOM 0 HE22 GLN A 53 -0.815 -11.470 -1.874 1.00 1.17 H new ATOM 799 N VAL A 54 0.568 -5.928 2.008 1.00 0.36 N ATOM 800 CA VAL A 54 1.066 -4.563 1.952 1.00 0.35 C ATOM 801 C VAL A 54 1.366 -4.038 3.364 1.00 0.36 C ATOM 802 O VAL A 54 2.303 -3.264 3.540 1.00 0.35 O ATOM 803 CB VAL A 54 0.061 -3.672 1.192 1.00 0.32 C ATOM 804 CG1 VAL A 54 0.637 -2.269 0.968 1.00 0.35 C ATOM 805 CG2 VAL A 54 -0.356 -4.335 -0.132 1.00 0.38 C ATOM 0 H VAL A 54 -0.401 -6.009 1.701 1.00 0.36 H new ATOM 0 HA VAL A 54 2.008 -4.540 1.403 1.00 0.35 H new ATOM 0 HB VAL A 54 -0.836 -3.561 1.802 1.00 0.32 H new ATOM 0 HG11 VAL A 54 -0.089 -1.659 0.431 1.00 0.35 H new ATOM 0 HG12 VAL A 54 0.856 -1.808 1.931 1.00 0.35 H new ATOM 0 HG13 VAL A 54 1.554 -2.341 0.383 1.00 0.35 H new ATOM 0 HG21 VAL A 54 -1.065 -3.692 -0.654 1.00 0.38 H new ATOM 0 HG22 VAL A 54 0.525 -4.486 -0.756 1.00 0.38 H new ATOM 0 HG23 VAL A 54 -0.824 -5.298 0.075 1.00 0.38 H new ATOM 815 N GLU A 55 0.595 -4.459 4.372 1.00 0.43 N ATOM 816 CA GLU A 55 0.806 -4.113 5.767 1.00 0.45 C ATOM 817 C GLU A 55 2.218 -4.579 6.134 1.00 0.31 C ATOM 818 O GLU A 55 3.077 -3.795 6.532 1.00 0.26 O ATOM 819 CB GLU A 55 -0.254 -4.769 6.671 1.00 0.68 C ATOM 820 CG GLU A 55 -0.575 -3.876 7.876 1.00 0.62 C ATOM 821 CD GLU A 55 0.663 -3.612 8.723 1.00 2.32 C ATOM 822 OE1 GLU A 55 1.168 -4.601 9.296 1.00 3.23 O ATOM 823 OE2 GLU A 55 1.092 -2.440 8.746 1.00 4.00 O ATOM 0 H GLU A 55 -0.212 -5.066 4.228 1.00 0.43 H new ATOM 0 HA GLU A 55 0.708 -3.038 5.915 1.00 0.45 H new ATOM 0 HB2 GLU A 55 -1.163 -4.953 6.098 1.00 0.68 H new ATOM 0 HB3 GLU A 55 0.107 -5.738 7.017 1.00 0.68 H new ATOM 0 HG2 GLU A 55 -0.987 -2.929 7.528 1.00 0.62 H new ATOM 0 HG3 GLU A 55 -1.341 -4.352 8.488 1.00 0.62 H new ATOM 830 N GLN A 56 2.462 -5.874 5.902 1.00 0.35 N ATOM 831 CA GLN A 56 3.747 -6.501 6.159 1.00 0.36 C ATOM 832 C GLN A 56 4.881 -5.709 5.501 1.00 0.30 C ATOM 833 O GLN A 56 5.877 -5.426 6.158 1.00 0.36 O ATOM 834 CB GLN A 56 3.695 -7.978 5.742 1.00 0.45 C ATOM 835 CG GLN A 56 4.891 -8.794 6.259 1.00 0.53 C ATOM 836 CD GLN A 56 6.029 -8.925 5.247 1.00 2.03 C ATOM 837 OE1 GLN A 56 6.241 -8.064 4.400 1.00 3.28 O ATOM 838 NE2 GLN A 56 6.771 -10.028 5.309 1.00 2.84 N ATOM 0 H GLN A 56 1.762 -6.514 5.528 1.00 0.35 H new ATOM 0 HA GLN A 56 3.964 -6.485 7.227 1.00 0.36 H new ATOM 0 HB2 GLN A 56 2.772 -8.422 6.114 1.00 0.45 H new ATOM 0 HB3 GLN A 56 3.663 -8.041 4.654 1.00 0.45 H new ATOM 0 HG2 GLN A 56 5.275 -8.325 7.165 1.00 0.53 H new ATOM 0 HG3 GLN A 56 4.547 -9.790 6.537 1.00 0.53 H new ATOM 0 HE21 GLN A 56 6.579 -10.733 6.021 1.00 2.84 H new ATOM 0 HE22 GLN A 56 7.532 -10.169 4.644 1.00 2.84 H new ATOM 847 N ALA A 57 4.728 -5.297 4.238 1.00 0.27 N ATOM 848 CA ALA A 57 5.686 -4.380 3.633 1.00 0.31 C ATOM 849 C ALA A 57 5.809 -3.087 4.453 1.00 0.28 C ATOM 850 O ALA A 57 6.909 -2.708 4.855 1.00 0.33 O ATOM 851 CB ALA A 57 5.306 -4.083 2.181 1.00 0.37 C ATOM 0 H ALA A 57 3.962 -5.581 3.628 1.00 0.27 H new ATOM 0 HA ALA A 57 6.664 -4.862 3.633 1.00 0.31 H new ATOM 0 HB1 ALA A 57 6.034 -3.397 1.748 1.00 0.37 H new ATOM 0 HB2 ALA A 57 5.298 -5.011 1.610 1.00 0.37 H new ATOM 0 HB3 ALA A 57 4.316 -3.629 2.150 1.00 0.37 H new ATOM 857 N GLY A 58 4.684 -2.415 4.721 1.00 0.24 N ATOM 858 CA GLY A 58 4.612 -1.165 5.449 1.00 0.25 C ATOM 859 C GLY A 58 5.275 -1.243 6.818 1.00 0.25 C ATOM 860 O GLY A 58 5.673 -0.211 7.356 1.00 0.29 O ATOM 0 H GLY A 58 3.768 -2.749 4.420 1.00 0.24 H new ATOM 0 HA2 GLY A 58 5.090 -0.380 4.863 1.00 0.25 H new ATOM 0 HA3 GLY A 58 3.567 -0.880 5.572 1.00 0.25 H new ATOM 864 N ALA A 59 5.454 -2.448 7.371 1.00 0.30 N ATOM 865 CA ALA A 59 6.274 -2.675 8.552 1.00 0.30 C ATOM 866 C ALA A 59 7.639 -1.980 8.481 1.00 0.32 C ATOM 867 O ALA A 59 8.211 -1.722 9.535 1.00 0.44 O ATOM 868 CB ALA A 59 6.461 -4.170 8.818 1.00 0.40 C ATOM 0 H ALA A 59 5.026 -3.298 7.002 1.00 0.30 H new ATOM 0 HA ALA A 59 5.728 -2.228 9.383 1.00 0.30 H new ATOM 0 HB1 ALA A 59 7.078 -4.307 9.706 1.00 0.40 H new ATOM 0 HB2 ALA A 59 5.488 -4.636 8.976 1.00 0.40 H new ATOM 0 HB3 ALA A 59 6.950 -4.634 7.961 1.00 0.40 H new ATOM 874 N PHE A 60 8.166 -1.645 7.292 1.00 0.31 N ATOM 875 CA PHE A 60 9.376 -0.827 7.208 1.00 0.37 C ATOM 876 C PHE A 60 9.261 0.491 7.993 1.00 0.39 C ATOM 877 O PHE A 60 10.273 0.989 8.479 1.00 0.48 O ATOM 878 CB PHE A 60 9.827 -0.608 5.751 1.00 0.39 C ATOM 879 CG PHE A 60 8.982 0.308 4.873 1.00 0.36 C ATOM 880 CD1 PHE A 60 9.094 1.708 4.998 1.00 1.77 C ATOM 881 CD2 PHE A 60 8.229 -0.221 3.806 1.00 1.67 C ATOM 882 CE1 PHE A 60 8.332 2.559 4.175 1.00 1.90 C ATOM 883 CE2 PHE A 60 7.472 0.627 2.977 1.00 1.60 C ATOM 884 CZ PHE A 60 7.512 2.016 3.168 1.00 0.61 C ATOM 0 H PHE A 60 7.777 -1.925 6.392 1.00 0.31 H new ATOM 0 HA PHE A 60 10.166 -1.397 7.698 1.00 0.37 H new ATOM 0 HB2 PHE A 60 10.841 -0.210 5.771 1.00 0.39 H new ATOM 0 HB3 PHE A 60 9.877 -1.583 5.266 1.00 0.39 H new ATOM 0 HD1 PHE A 60 9.768 2.130 5.729 1.00 1.77 H new ATOM 0 HD2 PHE A 60 8.233 -1.285 3.623 1.00 1.67 H new ATOM 0 HE1 PHE A 60 8.377 3.629 4.316 1.00 1.90 H new ATOM 0 HE2 PHE A 60 6.859 0.208 2.193 1.00 1.60 H new ATOM 0 HZ PHE A 60 6.916 2.666 2.545 1.00 0.61 H new ATOM 894 N GLU A 61 8.053 1.058 8.084 1.00 0.37 N ATOM 895 CA GLU A 61 7.760 2.334 8.743 1.00 0.41 C ATOM 896 C GLU A 61 6.601 2.225 9.759 1.00 0.40 C ATOM 897 O GLU A 61 6.412 3.129 10.568 1.00 0.63 O ATOM 898 CB GLU A 61 7.557 3.367 7.622 1.00 0.50 C ATOM 899 CG GLU A 61 7.278 4.819 8.018 1.00 1.20 C ATOM 900 CD GLU A 61 7.388 5.705 6.781 1.00 1.50 C ATOM 901 OE1 GLU A 61 8.537 5.996 6.387 1.00 1.97 O ATOM 902 OE2 GLU A 61 6.337 6.033 6.193 1.00 2.93 O ATOM 0 H GLU A 61 7.221 0.623 7.685 1.00 0.37 H new ATOM 0 HA GLU A 61 8.587 2.660 9.374 1.00 0.41 H new ATOM 0 HB2 GLU A 61 8.449 3.358 6.996 1.00 0.50 H new ATOM 0 HB3 GLU A 61 6.728 3.026 7.001 1.00 0.50 H new ATOM 0 HG2 GLU A 61 6.283 4.905 8.454 1.00 1.20 H new ATOM 0 HG3 GLU A 61 7.989 5.144 8.778 1.00 1.20 H new ATOM 909 N HIS A 62 5.865 1.103 9.772 1.00 0.28 N ATOM 910 CA HIS A 62 4.840 0.742 10.753 1.00 0.32 C ATOM 911 C HIS A 62 3.549 1.549 10.542 1.00 0.36 C ATOM 912 O HIS A 62 3.128 2.287 11.432 1.00 0.47 O ATOM 913 CB HIS A 62 5.354 0.870 12.204 1.00 0.42 C ATOM 914 CG HIS A 62 6.769 0.414 12.483 1.00 0.47 C ATOM 915 ND1 HIS A 62 7.468 -0.589 11.852 1.00 0.50 N ATOM 916 CD2 HIS A 62 7.603 0.960 13.423 1.00 0.72 C ATOM 917 CE1 HIS A 62 8.691 -0.644 12.406 1.00 0.73 C ATOM 918 NE2 HIS A 62 8.820 0.276 13.375 1.00 0.89 N ATOM 0 H HIS A 62 5.979 0.385 9.056 1.00 0.28 H new ATOM 0 HA HIS A 62 4.603 -0.309 10.591 1.00 0.32 H new ATOM 0 HB2 HIS A 62 5.273 1.916 12.499 1.00 0.42 H new ATOM 0 HB3 HIS A 62 4.684 0.303 12.850 1.00 0.42 H new ATOM 0 HD1 HIS A 62 7.121 -1.184 11.100 1.00 0.50 H new ATOM 0 HD2 HIS A 62 7.361 1.777 14.086 1.00 0.72 H new ATOM 0 HE1 HIS A 62 9.466 -1.336 12.111 1.00 0.73 H new ATOM 926 N LEU A 63 2.909 1.429 9.373 1.00 0.37 N ATOM 927 CA LEU A 63 1.747 2.267 9.075 1.00 0.47 C ATOM 928 C LEU A 63 0.451 1.690 9.643 1.00 0.46 C ATOM 929 O LEU A 63 0.454 0.656 10.306 1.00 0.67 O ATOM 930 CB LEU A 63 1.649 2.521 7.566 1.00 0.55 C ATOM 931 CG LEU A 63 2.815 3.342 7.000 1.00 0.59 C ATOM 932 CD1 LEU A 63 3.161 4.570 7.852 1.00 1.25 C ATOM 933 CD2 LEU A 63 4.090 2.530 6.774 1.00 1.01 C ATOM 0 H LEU A 63 3.170 0.775 8.635 1.00 0.37 H new ATOM 0 HA LEU A 63 1.891 3.225 9.574 1.00 0.47 H new ATOM 0 HB2 LEU A 63 1.606 1.563 7.048 1.00 0.55 H new ATOM 0 HB3 LEU A 63 0.714 3.040 7.354 1.00 0.55 H new ATOM 0 HG LEU A 63 2.441 3.674 6.031 1.00 0.59 H new ATOM 0 HD11 LEU A 63 3.993 5.106 7.396 1.00 1.25 H new ATOM 0 HD12 LEU A 63 2.294 5.228 7.911 1.00 1.25 H new ATOM 0 HD13 LEU A 63 3.442 4.249 8.855 1.00 1.25 H new ATOM 0 HD21 LEU A 63 4.868 3.179 6.373 1.00 1.01 H new ATOM 0 HD22 LEU A 63 4.424 2.106 7.721 1.00 1.01 H new ATOM 0 HD23 LEU A 63 3.888 1.725 6.067 1.00 1.01 H new ATOM 945 N LYS A 64 -0.671 2.380 9.403 1.00 0.35 N ATOM 946 CA LYS A 64 -1.988 1.928 9.799 1.00 0.32 C ATOM 947 C LYS A 64 -2.897 2.194 8.604 1.00 0.41 C ATOM 948 O LYS A 64 -3.120 3.354 8.252 1.00 0.93 O ATOM 949 CB LYS A 64 -2.412 2.599 11.120 1.00 0.39 C ATOM 950 CG LYS A 64 -2.145 4.113 11.221 1.00 0.43 C ATOM 951 CD LYS A 64 -3.393 4.955 10.927 1.00 1.92 C ATOM 952 CE LYS A 64 -4.108 5.398 12.212 1.00 2.85 C ATOM 953 NZ LYS A 64 -4.552 4.250 13.029 1.00 4.22 N ATOM 0 H LYS A 64 -0.677 3.279 8.921 1.00 0.35 H new ATOM 0 HA LYS A 64 -2.032 0.864 10.030 1.00 0.32 H new ATOM 0 HB2 LYS A 64 -3.478 2.427 11.267 1.00 0.39 H new ATOM 0 HB3 LYS A 64 -1.893 2.103 11.940 1.00 0.39 H new ATOM 0 HG2 LYS A 64 -1.781 4.348 12.221 1.00 0.43 H new ATOM 0 HG3 LYS A 64 -1.355 4.386 10.522 1.00 0.43 H new ATOM 0 HD2 LYS A 64 -3.108 5.835 10.350 1.00 1.92 H new ATOM 0 HD3 LYS A 64 -4.082 4.378 10.310 1.00 1.92 H new ATOM 0 HE2 LYS A 64 -3.437 6.023 12.801 1.00 2.85 H new ATOM 0 HE3 LYS A 64 -4.970 6.012 11.952 1.00 2.85 H new ATOM 0 HZ1 LYS A 64 -5.073 4.596 13.860 1.00 4.22 H new ATOM 0 HZ2 LYS A 64 -5.172 3.639 12.461 1.00 4.22 H new ATOM 0 HZ3 LYS A 64 -3.723 3.706 13.343 1.00 4.22 H new ATOM 967 N ILE A 65 -3.345 1.122 7.942 1.00 0.31 N ATOM 968 CA ILE A 65 -4.208 1.181 6.771 1.00 0.29 C ATOM 969 C ILE A 65 -5.532 0.499 7.127 1.00 0.30 C ATOM 970 O ILE A 65 -5.518 -0.545 7.778 1.00 0.46 O ATOM 971 CB ILE A 65 -3.552 0.527 5.541 1.00 0.31 C ATOM 972 CG1 ILE A 65 -2.026 0.718 5.485 1.00 0.34 C ATOM 973 CG2 ILE A 65 -4.252 0.990 4.262 1.00 0.32 C ATOM 974 CD1 ILE A 65 -1.368 0.585 4.104 1.00 0.56 C ATOM 0 H ILE A 65 -3.108 0.169 8.217 1.00 0.31 H new ATOM 0 HA ILE A 65 -4.384 2.222 6.499 1.00 0.29 H new ATOM 0 HB ILE A 65 -3.689 -0.550 5.634 1.00 0.31 H new ATOM 0 HG12 ILE A 65 -1.791 1.706 5.881 1.00 0.34 H new ATOM 0 HG13 ILE A 65 -1.566 -0.010 6.153 1.00 0.34 H new ATOM 0 HG21 ILE A 65 -3.780 0.521 3.399 1.00 0.32 H new ATOM 0 HG22 ILE A 65 -5.304 0.706 4.299 1.00 0.32 H new ATOM 0 HG23 ILE A 65 -4.172 2.074 4.175 1.00 0.32 H new ATOM 0 HD11 ILE A 65 -0.293 0.741 4.197 1.00 0.56 H new ATOM 0 HD12 ILE A 65 -1.557 -0.412 3.705 1.00 0.56 H new ATOM 0 HD13 ILE A 65 -1.786 1.332 3.429 1.00 0.56 H new ATOM 986 N ILE A 66 -6.663 1.102 6.754 1.00 0.28 N ATOM 987 CA ILE A 66 -7.999 0.710 7.190 1.00 0.31 C ATOM 988 C ILE A 66 -8.924 0.628 5.959 1.00 0.42 C ATOM 989 O ILE A 66 -8.870 1.511 5.096 1.00 0.39 O ATOM 990 CB ILE A 66 -8.501 1.742 8.225 1.00 0.37 C ATOM 991 CG1 ILE A 66 -7.637 1.713 9.506 1.00 0.59 C ATOM 992 CG2 ILE A 66 -9.970 1.504 8.609 1.00 0.48 C ATOM 993 CD1 ILE A 66 -7.733 3.012 10.311 1.00 1.10 C ATOM 0 H ILE A 66 -6.671 1.901 6.120 1.00 0.28 H new ATOM 0 HA ILE A 66 -7.989 -0.271 7.665 1.00 0.31 H new ATOM 0 HB ILE A 66 -8.417 2.719 7.750 1.00 0.37 H new ATOM 0 HG12 ILE A 66 -7.951 0.878 10.132 1.00 0.59 H new ATOM 0 HG13 ILE A 66 -6.597 1.535 9.234 1.00 0.59 H new ATOM 0 HG21 ILE A 66 -10.281 2.252 9.338 1.00 0.48 H new ATOM 0 HG22 ILE A 66 -10.596 1.582 7.720 1.00 0.48 H new ATOM 0 HG23 ILE A 66 -10.076 0.509 9.041 1.00 0.48 H new ATOM 0 HD11 ILE A 66 -7.107 2.936 11.200 1.00 1.10 H new ATOM 0 HD12 ILE A 66 -7.393 3.846 9.697 1.00 1.10 H new ATOM 0 HD13 ILE A 66 -8.768 3.179 10.610 1.00 1.10 H new ATOM 1005 N PRO A 67 -9.778 -0.409 5.855 1.00 0.64 N ATOM 1006 CA PRO A 67 -10.775 -0.518 4.799 1.00 0.83 C ATOM 1007 C PRO A 67 -11.901 0.508 4.991 1.00 0.92 C ATOM 1008 O PRO A 67 -12.913 0.230 5.631 1.00 1.12 O ATOM 1009 CB PRO A 67 -11.273 -1.970 4.853 1.00 1.02 C ATOM 1010 CG PRO A 67 -11.067 -2.366 6.313 1.00 0.96 C ATOM 1011 CD PRO A 67 -9.811 -1.591 6.708 1.00 0.72 C ATOM 0 HA PRO A 67 -10.361 -0.293 3.816 1.00 0.83 H new ATOM 0 HB2 PRO A 67 -12.320 -2.046 4.561 1.00 1.02 H new ATOM 0 HB3 PRO A 67 -10.707 -2.613 4.179 1.00 1.02 H new ATOM 0 HG2 PRO A 67 -11.922 -2.090 6.930 1.00 0.96 H new ATOM 0 HG3 PRO A 67 -10.928 -3.442 6.423 1.00 0.96 H new ATOM 0 HD2 PRO A 67 -9.842 -1.311 7.761 1.00 0.72 H new ATOM 0 HD3 PRO A 67 -8.918 -2.199 6.566 1.00 0.72 H new ATOM 1019 N GLU A 68 -11.718 1.696 4.408 1.00 0.91 N ATOM 1020 CA GLU A 68 -12.694 2.768 4.301 1.00 1.13 C ATOM 1021 C GLU A 68 -13.975 2.285 3.596 1.00 1.55 C ATOM 1022 O GLU A 68 -14.120 2.450 2.386 1.00 2.82 O ATOM 1023 CB GLU A 68 -12.005 3.912 3.530 1.00 1.47 C ATOM 1024 CG GLU A 68 -12.675 5.273 3.753 1.00 2.59 C ATOM 1025 CD GLU A 68 -12.236 6.397 2.798 1.00 2.99 C ATOM 1026 OE1 GLU A 68 -11.762 6.120 1.665 1.00 3.29 O ATOM 1027 OE2 GLU A 68 -12.325 7.561 3.236 1.00 3.70 O ATOM 0 H GLU A 68 -10.829 1.943 3.974 1.00 0.91 H new ATOM 0 HA GLU A 68 -13.013 3.112 5.285 1.00 1.13 H new ATOM 0 HB2 GLU A 68 -10.961 3.973 3.837 1.00 1.47 H new ATOM 0 HB3 GLU A 68 -12.011 3.680 2.465 1.00 1.47 H new ATOM 0 HG2 GLU A 68 -13.754 5.145 3.663 1.00 2.59 H new ATOM 0 HG3 GLU A 68 -12.476 5.592 4.776 1.00 2.59 H new