USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 486 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 SER OG : rot 180:sc= 0.0709 USER MOD Set 1.2: A 37 THR OG1 : rot -62:sc= 0.0565 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -174:sc= 0.416 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -11.8! C(o=-12!,f=-20!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= -1.02 K(o=-1,f=-3) USER MOD Single : A 34 CYS SG : rot -96:sc= 0.0592 USER MOD Single : A 36 ASN : amide:sc= -0.0271 X(o=-0.027,f=-0.24) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 81:sc= 0.12 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.607 X(o=-0.61,f=-0.65) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 8 -9.256 7.876 -2.700 1.00 4.51 N ATOM 70 CA GLN A 8 -10.413 6.947 -2.895 1.00 5.30 C ATOM 71 C GLN A 8 -10.346 5.803 -1.869 1.00 5.47 C ATOM 72 O GLN A 8 -11.326 5.122 -1.631 1.00 6.21 O ATOM 73 CB GLN A 8 -10.370 6.360 -4.311 1.00 5.63 C ATOM 74 CG GLN A 8 -11.291 7.165 -5.232 1.00 6.22 C ATOM 75 CD GLN A 8 -11.890 6.239 -6.295 1.00 7.21 C ATOM 76 OE1 GLN A 8 -12.616 5.318 -5.973 1.00 7.78 O ATOM 77 NE2 GLN A 8 -11.617 6.442 -7.555 1.00 7.68 N ATOM 0 HA GLN A 8 -11.341 7.502 -2.757 1.00 5.30 H new ATOM 0 HB2 GLN A 8 -9.349 6.381 -4.693 1.00 5.63 H new ATOM 0 HB3 GLN A 8 -10.682 5.316 -4.292 1.00 5.63 H new ATOM 0 HG2 GLN A 8 -12.087 7.631 -4.651 1.00 6.22 H new ATOM 0 HG3 GLN A 8 -10.732 7.970 -5.709 1.00 6.22 H new ATOM 0 HE21 GLN A 8 -11.008 7.214 -7.827 1.00 7.68 H new ATOM 0 HE22 GLN A 8 -12.012 5.829 -8.268 1.00 7.68 H new ATOM 86 N CYS A 9 -9.201 5.591 -1.252 1.00 5.04 N ATOM 87 CA CYS A 9 -9.079 4.502 -0.242 1.00 5.45 C ATOM 88 C CYS A 9 -9.112 5.112 1.160 1.00 5.99 C ATOM 89 O CYS A 9 -8.169 5.748 1.595 1.00 6.13 O ATOM 90 CB CYS A 9 -7.762 3.756 -0.453 1.00 5.08 C ATOM 91 SG CYS A 9 -8.037 2.342 -1.548 1.00 5.12 S ATOM 0 H CYS A 9 -8.350 6.130 -1.410 1.00 5.04 H new ATOM 0 HA CYS A 9 -9.907 3.802 -0.352 1.00 5.45 H new ATOM 0 HB2 CYS A 9 -7.018 4.425 -0.886 1.00 5.08 H new ATOM 0 HB3 CYS A 9 -7.367 3.416 0.504 1.00 5.08 H new ATOM 96 N ILE A 10 -10.199 4.921 1.866 1.00 6.61 N ATOM 97 CA ILE A 10 -10.318 5.482 3.247 1.00 7.44 C ATOM 98 C ILE A 10 -9.368 4.732 4.196 1.00 7.48 C ATOM 99 O ILE A 10 -8.908 5.284 5.178 1.00 8.16 O ATOM 100 CB ILE A 10 -11.765 5.328 3.741 1.00 8.38 C ATOM 101 CG1 ILE A 10 -12.726 6.014 2.759 1.00 8.63 C ATOM 102 CG2 ILE A 10 -11.912 5.976 5.122 1.00 9.31 C ATOM 103 CD1 ILE A 10 -13.610 4.961 2.087 1.00 9.47 C ATOM 0 H ILE A 10 -11.013 4.398 1.543 1.00 6.61 H new ATOM 0 HA ILE A 10 -10.050 6.538 3.231 1.00 7.44 H new ATOM 0 HB ILE A 10 -12.006 4.267 3.806 1.00 8.38 H new ATOM 0 HG12 ILE A 10 -13.345 6.740 3.287 1.00 8.63 H new ATOM 0 HG13 ILE A 10 -12.161 6.564 2.006 1.00 8.63 H new ATOM 0 HG21 ILE A 10 -12.939 5.865 5.469 1.00 9.31 H new ATOM 0 HG22 ILE A 10 -11.237 5.490 5.826 1.00 9.31 H new ATOM 0 HG23 ILE A 10 -11.665 7.035 5.055 1.00 9.31 H new ATOM 0 HD11 ILE A 10 -14.292 5.449 1.390 1.00 9.47 H new ATOM 0 HD12 ILE A 10 -12.984 4.252 1.545 1.00 9.47 H new ATOM 0 HD13 ILE A 10 -14.185 4.431 2.846 1.00 9.47 H new ATOM 115 N LYS A 11 -9.075 3.484 3.911 1.00 6.93 N ATOM 116 CA LYS A 11 -8.159 2.700 4.797 1.00 7.15 C ATOM 117 C LYS A 11 -7.002 2.123 3.971 1.00 6.42 C ATOM 118 O LYS A 11 -7.036 2.123 2.753 1.00 6.35 O ATOM 119 CB LYS A 11 -8.945 1.557 5.452 1.00 8.05 C ATOM 120 CG LYS A 11 -8.836 1.671 6.975 1.00 8.65 C ATOM 121 CD LYS A 11 -10.075 1.051 7.627 1.00 9.04 C ATOM 122 CE LYS A 11 -9.930 1.111 9.149 1.00 9.50 C ATOM 123 NZ LYS A 11 -11.277 1.212 9.780 1.00 9.69 N ATOM 0 H LYS A 11 -9.432 2.976 3.102 1.00 6.93 H new ATOM 0 HA LYS A 11 -7.753 3.355 5.568 1.00 7.15 H new ATOM 0 HB2 LYS A 11 -9.991 1.599 5.147 1.00 8.05 H new ATOM 0 HB3 LYS A 11 -8.554 0.595 5.120 1.00 8.05 H new ATOM 0 HG2 LYS A 11 -7.937 1.164 7.324 1.00 8.65 H new ATOM 0 HG3 LYS A 11 -8.745 2.718 7.266 1.00 8.65 H new ATOM 0 HD2 LYS A 11 -10.971 1.587 7.314 1.00 9.04 H new ATOM 0 HD3 LYS A 11 -10.192 0.017 7.302 1.00 9.04 H new ATOM 0 HE2 LYS A 11 -9.415 0.221 9.510 1.00 9.50 H new ATOM 0 HE3 LYS A 11 -9.320 1.969 9.432 1.00 9.50 H new ATOM 0 HZ1 LYS A 11 -11.174 1.253 10.814 1.00 9.69 H new ATOM 0 HZ2 LYS A 11 -11.753 2.074 9.446 1.00 9.69 H new ATOM 0 HZ3 LYS A 11 -11.845 0.380 9.521 1.00 9.69 H new ATOM 137 N THR A 12 -5.979 1.628 4.628 1.00 6.02 N ATOM 138 CA THR A 12 -4.816 1.046 3.888 1.00 5.35 C ATOM 139 C THR A 12 -4.491 -0.351 4.416 1.00 5.31 C ATOM 140 O THR A 12 -5.264 -0.956 5.136 1.00 5.80 O ATOM 141 CB THR A 12 -3.573 1.934 4.034 1.00 5.23 C ATOM 142 OG1 THR A 12 -3.706 2.799 5.160 1.00 5.90 O ATOM 143 CG2 THR A 12 -3.392 2.749 2.763 1.00 5.32 C ATOM 0 H THR A 12 -5.900 1.602 5.645 1.00 6.02 H new ATOM 0 HA THR A 12 -5.092 0.986 2.835 1.00 5.35 H new ATOM 0 HB THR A 12 -2.697 1.304 4.192 1.00 5.23 H new ATOM 0 HG1 THR A 12 -2.949 3.421 5.186 1.00 5.90 H new ATOM 0 HG21 THR A 12 -2.510 3.383 2.860 1.00 5.32 H new ATOM 0 HG22 THR A 12 -3.264 2.077 1.915 1.00 5.32 H new ATOM 0 HG23 THR A 12 -4.271 3.373 2.602 1.00 5.32 H new ATOM 151 N TYR A 13 -3.349 -0.864 4.036 1.00 4.96 N ATOM 152 CA TYR A 13 -2.938 -2.218 4.470 1.00 5.03 C ATOM 153 C TYR A 13 -1.660 -2.125 5.306 1.00 5.08 C ATOM 154 O TYR A 13 -0.611 -1.747 4.814 1.00 4.67 O ATOM 155 CB TYR A 13 -2.679 -3.066 3.223 1.00 4.85 C ATOM 156 CG TYR A 13 -2.717 -4.531 3.563 1.00 5.22 C ATOM 157 CD1 TYR A 13 -3.523 -4.993 4.608 1.00 5.75 C ATOM 158 CD2 TYR A 13 -1.940 -5.422 2.823 1.00 5.34 C ATOM 159 CE1 TYR A 13 -3.550 -6.358 4.917 1.00 6.30 C ATOM 160 CE2 TYR A 13 -1.965 -6.791 3.128 1.00 5.79 C ATOM 161 CZ TYR A 13 -2.770 -7.259 4.176 1.00 6.23 C ATOM 162 OH TYR A 13 -2.798 -8.606 4.475 1.00 6.84 O ATOM 0 H TYR A 13 -2.678 -0.388 3.433 1.00 4.96 H new ATOM 0 HA TYR A 13 -3.722 -2.672 5.076 1.00 5.03 H new ATOM 0 HB2 TYR A 13 -3.428 -2.844 2.463 1.00 4.85 H new ATOM 0 HB3 TYR A 13 -1.708 -2.811 2.798 1.00 4.85 H new ATOM 0 HD1 TYR A 13 -4.124 -4.298 5.176 1.00 5.75 H new ATOM 0 HD2 TYR A 13 -1.320 -5.059 2.017 1.00 5.34 H new ATOM 0 HE1 TYR A 13 -4.170 -6.717 5.725 1.00 6.30 H new ATOM 0 HE2 TYR A 13 -1.365 -7.483 2.556 1.00 5.79 H new ATOM 0 HH TYR A 13 -2.201 -9.089 3.866 1.00 6.84 H new ATOM 172 N SER A 14 -1.742 -2.478 6.563 1.00 5.82 N ATOM 173 CA SER A 14 -0.536 -2.429 7.441 1.00 6.06 C ATOM 174 C SER A 14 0.194 -3.770 7.371 1.00 6.51 C ATOM 175 O SER A 14 1.408 -3.823 7.395 1.00 6.88 O ATOM 176 CB SER A 14 -0.959 -2.151 8.885 1.00 6.42 C ATOM 177 OG SER A 14 0.174 -1.731 9.635 1.00 6.80 O ATOM 0 H SER A 14 -2.595 -2.799 7.020 1.00 5.82 H new ATOM 0 HA SER A 14 0.127 -1.633 7.103 1.00 6.06 H new ATOM 0 HB2 SER A 14 -1.730 -1.381 8.908 1.00 6.42 H new ATOM 0 HB3 SER A 14 -1.391 -3.048 9.329 1.00 6.42 H new ATOM 0 HG SER A 14 -0.095 -1.551 10.560 1.00 6.80 H new ATOM 183 N LYS A 15 -0.537 -4.856 7.275 1.00 6.59 N ATOM 184 CA LYS A 15 0.119 -6.194 7.191 1.00 7.06 C ATOM 185 C LYS A 15 0.755 -6.339 5.803 1.00 6.32 C ATOM 186 O LYS A 15 0.170 -5.944 4.817 1.00 6.13 O ATOM 187 CB LYS A 15 -0.891 -7.330 7.394 1.00 7.75 C ATOM 188 CG LYS A 15 -2.124 -6.844 8.170 1.00 8.64 C ATOM 189 CD LYS A 15 -2.863 -8.044 8.765 1.00 9.43 C ATOM 190 CE LYS A 15 -4.338 -7.689 8.959 1.00 10.20 C ATOM 191 NZ LYS A 15 -4.966 -8.655 9.905 1.00 10.59 N ATOM 0 H LYS A 15 -1.557 -4.871 7.251 1.00 6.59 H new ATOM 0 HA LYS A 15 0.870 -6.261 7.978 1.00 7.06 H new ATOM 0 HB2 LYS A 15 -1.199 -7.724 6.425 1.00 7.75 H new ATOM 0 HB3 LYS A 15 -0.417 -8.149 7.935 1.00 7.75 H new ATOM 0 HG2 LYS A 15 -1.821 -6.161 8.964 1.00 8.64 H new ATOM 0 HG3 LYS A 15 -2.787 -6.288 7.507 1.00 8.64 H new ATOM 0 HD2 LYS A 15 -2.769 -8.906 8.105 1.00 9.43 H new ATOM 0 HD3 LYS A 15 -2.416 -8.323 9.719 1.00 9.43 H new ATOM 0 HE2 LYS A 15 -4.430 -6.674 9.346 1.00 10.20 H new ATOM 0 HE3 LYS A 15 -4.857 -7.713 8.001 1.00 10.20 H new ATOM 0 HZ1 LYS A 15 -5.969 -8.411 10.035 1.00 10.59 H new ATOM 0 HZ2 LYS A 15 -4.891 -9.618 9.519 1.00 10.59 H new ATOM 0 HZ3 LYS A 15 -4.477 -8.611 10.822 1.00 10.59 H new ATOM 205 N PRO A 16 1.942 -6.883 5.776 1.00 6.02 N ATOM 206 CA PRO A 16 2.705 -7.072 4.532 1.00 5.35 C ATOM 207 C PRO A 16 2.284 -8.361 3.814 1.00 5.50 C ATOM 208 O PRO A 16 1.691 -9.248 4.402 1.00 6.37 O ATOM 209 CB PRO A 16 4.148 -7.166 5.025 1.00 5.39 C ATOM 210 CG PRO A 16 4.083 -7.608 6.510 1.00 6.26 C ATOM 211 CD PRO A 16 2.639 -7.355 6.983 1.00 6.51 C ATOM 0 HA PRO A 16 2.548 -6.272 3.808 1.00 5.35 H new ATOM 0 HB2 PRO A 16 4.714 -7.884 4.432 1.00 5.39 H new ATOM 0 HB3 PRO A 16 4.653 -6.205 4.929 1.00 5.39 H new ATOM 0 HG2 PRO A 16 4.345 -8.661 6.612 1.00 6.26 H new ATOM 0 HG3 PRO A 16 4.793 -7.043 7.114 1.00 6.26 H new ATOM 0 HD2 PRO A 16 2.184 -8.264 7.376 1.00 6.51 H new ATOM 0 HD3 PRO A 16 2.605 -6.611 7.779 1.00 6.51 H new ATOM 219 N PHE A 17 2.595 -8.466 2.544 1.00 4.76 N ATOM 220 CA PHE A 17 2.226 -9.696 1.772 1.00 4.96 C ATOM 221 C PHE A 17 3.077 -9.791 0.491 1.00 4.78 C ATOM 222 O PHE A 17 3.678 -8.823 0.060 1.00 4.77 O ATOM 223 CB PHE A 17 0.720 -9.673 1.433 1.00 4.69 C ATOM 224 CG PHE A 17 0.417 -8.687 0.325 1.00 3.72 C ATOM 225 CD1 PHE A 17 0.473 -7.307 0.567 1.00 3.74 C ATOM 226 CD2 PHE A 17 0.066 -9.159 -0.945 1.00 3.29 C ATOM 227 CE1 PHE A 17 0.183 -6.405 -0.463 1.00 3.14 C ATOM 228 CE2 PHE A 17 -0.225 -8.256 -1.973 1.00 2.59 C ATOM 229 CZ PHE A 17 -0.166 -6.880 -1.733 1.00 2.38 C ATOM 0 H PHE A 17 3.089 -7.753 2.008 1.00 4.76 H new ATOM 0 HA PHE A 17 2.427 -10.577 2.382 1.00 4.96 H new ATOM 0 HB2 PHE A 17 0.398 -10.670 1.133 1.00 4.69 H new ATOM 0 HB3 PHE A 17 0.149 -9.409 2.323 1.00 4.69 H new ATOM 0 HD1 PHE A 17 0.740 -6.941 1.547 1.00 3.74 H new ATOM 0 HD2 PHE A 17 0.020 -10.222 -1.132 1.00 3.29 H new ATOM 0 HE1 PHE A 17 0.228 -5.342 -0.278 1.00 3.14 H new ATOM 0 HE2 PHE A 17 -0.495 -8.622 -2.952 1.00 2.59 H new ATOM 0 HZ PHE A 17 -0.390 -6.183 -2.527 1.00 2.38 H new ATOM 239 N HIS A 18 3.140 -10.961 -0.107 1.00 4.92 N ATOM 240 CA HIS A 18 3.958 -11.152 -1.346 1.00 5.06 C ATOM 241 C HIS A 18 3.332 -10.361 -2.527 1.00 4.32 C ATOM 242 O HIS A 18 2.124 -10.303 -2.661 1.00 4.10 O ATOM 243 CB HIS A 18 4.051 -12.654 -1.613 1.00 5.95 C ATOM 244 CG HIS A 18 4.564 -12.896 -2.986 1.00 6.25 C ATOM 245 ND1 HIS A 18 5.909 -13.050 -3.281 1.00 6.36 N ATOM 246 CD2 HIS A 18 3.906 -12.997 -4.156 1.00 6.72 C ATOM 247 CE1 HIS A 18 5.999 -13.233 -4.609 1.00 6.81 C ATOM 248 NE2 HIS A 18 4.802 -13.216 -5.182 1.00 7.07 N ATOM 0 H HIS A 18 2.654 -11.798 0.216 1.00 4.92 H new ATOM 0 HA HIS A 18 4.967 -10.759 -1.224 1.00 5.06 H new ATOM 0 HB2 HIS A 18 4.711 -13.121 -0.882 1.00 5.95 H new ATOM 0 HB3 HIS A 18 3.070 -13.114 -1.496 1.00 5.95 H new ATOM 0 HD1 HIS A 18 6.683 -13.029 -2.617 1.00 6.36 H new ATOM 0 HD2 HIS A 18 2.835 -12.918 -4.274 1.00 6.72 H new ATOM 0 HE1 HIS A 18 6.927 -13.376 -5.142 1.00 6.81 H new ATOM 256 N PRO A 19 4.192 -9.716 -3.309 1.00 4.16 N ATOM 257 CA PRO A 19 3.783 -8.838 -4.441 1.00 3.77 C ATOM 258 C PRO A 19 3.335 -9.577 -5.710 1.00 4.27 C ATOM 259 O PRO A 19 2.369 -9.178 -6.331 1.00 4.32 O ATOM 260 CB PRO A 19 5.048 -8.033 -4.744 1.00 3.96 C ATOM 261 CG PRO A 19 6.232 -8.864 -4.205 1.00 4.62 C ATOM 262 CD PRO A 19 5.659 -9.810 -3.136 1.00 4.65 C ATOM 0 HA PRO A 19 2.910 -8.251 -4.156 1.00 3.77 H new ATOM 0 HB2 PRO A 19 5.151 -7.860 -5.815 1.00 3.96 H new ATOM 0 HB3 PRO A 19 5.010 -7.055 -4.265 1.00 3.96 H new ATOM 0 HG2 PRO A 19 6.705 -9.429 -5.008 1.00 4.62 H new ATOM 0 HG3 PRO A 19 6.997 -8.216 -3.778 1.00 4.62 H new ATOM 0 HD2 PRO A 19 6.011 -10.831 -3.279 1.00 4.65 H new ATOM 0 HD3 PRO A 19 5.961 -9.506 -2.134 1.00 4.65 H new ATOM 270 N LYS A 20 4.040 -10.601 -6.138 1.00 4.91 N ATOM 271 CA LYS A 20 3.644 -11.305 -7.409 1.00 5.52 C ATOM 272 C LYS A 20 2.153 -11.696 -7.389 1.00 5.00 C ATOM 273 O LYS A 20 1.542 -11.832 -8.432 1.00 5.39 O ATOM 274 CB LYS A 20 4.508 -12.540 -7.648 1.00 6.44 C ATOM 275 CG LYS A 20 4.698 -12.755 -9.151 1.00 7.16 C ATOM 276 CD LYS A 20 5.898 -11.937 -9.640 1.00 7.91 C ATOM 277 CE LYS A 20 6.387 -12.496 -10.980 1.00 8.41 C ATOM 278 NZ LYS A 20 5.609 -11.880 -12.094 1.00 8.95 N ATOM 0 H LYS A 20 4.864 -10.978 -5.670 1.00 4.91 H new ATOM 0 HA LYS A 20 3.806 -10.607 -8.230 1.00 5.52 H new ATOM 0 HB2 LYS A 20 5.477 -12.417 -7.163 1.00 6.44 H new ATOM 0 HB3 LYS A 20 4.037 -13.416 -7.202 1.00 6.44 H new ATOM 0 HG2 LYS A 20 4.857 -13.813 -9.360 1.00 7.16 H new ATOM 0 HG3 LYS A 20 3.798 -12.456 -9.688 1.00 7.16 H new ATOM 0 HD2 LYS A 20 5.616 -10.890 -9.752 1.00 7.91 H new ATOM 0 HD3 LYS A 20 6.701 -11.974 -8.904 1.00 7.91 H new ATOM 0 HE2 LYS A 20 7.449 -12.287 -11.106 1.00 8.41 H new ATOM 0 HE3 LYS A 20 6.271 -13.580 -10.998 1.00 8.41 H new ATOM 0 HZ1 LYS A 20 5.943 -12.261 -13.002 1.00 8.95 H new ATOM 0 HZ2 LYS A 20 4.600 -12.100 -11.976 1.00 8.95 H new ATOM 0 HZ3 LYS A 20 5.742 -10.849 -12.081 1.00 8.95 H new ATOM 292 N PHE A 21 1.553 -11.841 -6.222 1.00 4.37 N ATOM 293 CA PHE A 21 0.099 -12.176 -6.159 1.00 4.15 C ATOM 294 C PHE A 21 -0.690 -11.051 -6.839 1.00 3.56 C ATOM 295 O PHE A 21 -1.640 -11.285 -7.561 1.00 3.88 O ATOM 296 CB PHE A 21 -0.359 -12.264 -4.705 1.00 4.02 C ATOM 297 CG PHE A 21 0.378 -13.347 -3.940 1.00 4.64 C ATOM 298 CD1 PHE A 21 0.929 -14.454 -4.603 1.00 5.12 C ATOM 299 CD2 PHE A 21 0.498 -13.237 -2.548 1.00 5.11 C ATOM 300 CE1 PHE A 21 1.598 -15.443 -3.872 1.00 5.85 C ATOM 301 CE2 PHE A 21 1.167 -14.226 -1.820 1.00 5.85 C ATOM 302 CZ PHE A 21 1.718 -15.329 -2.481 1.00 6.13 C ATOM 0 H PHE A 21 2.013 -11.741 -5.317 1.00 4.37 H new ATOM 0 HA PHE A 21 -0.070 -13.132 -6.654 1.00 4.15 H new ATOM 0 HB2 PHE A 21 -0.200 -11.303 -4.216 1.00 4.02 H new ATOM 0 HB3 PHE A 21 -1.430 -12.464 -4.674 1.00 4.02 H new ATOM 0 HD1 PHE A 21 0.837 -14.543 -5.675 1.00 5.12 H new ATOM 0 HD2 PHE A 21 0.073 -12.386 -2.036 1.00 5.11 H new ATOM 0 HE1 PHE A 21 2.022 -16.295 -4.382 1.00 5.85 H new ATOM 0 HE2 PHE A 21 1.258 -14.138 -0.747 1.00 5.85 H new ATOM 0 HZ PHE A 21 2.236 -16.092 -1.919 1.00 6.13 H new ATOM 312 N ILE A 22 -0.284 -9.827 -6.592 1.00 2.94 N ATOM 313 CA ILE A 22 -0.963 -8.639 -7.188 1.00 2.62 C ATOM 314 C ILE A 22 -0.843 -8.664 -8.712 1.00 3.41 C ATOM 315 O ILE A 22 0.243 -8.687 -9.262 1.00 4.13 O ATOM 316 CB ILE A 22 -0.296 -7.362 -6.646 1.00 2.18 C ATOM 317 CG1 ILE A 22 -0.512 -7.260 -5.128 1.00 2.00 C ATOM 318 CG2 ILE A 22 -0.889 -6.129 -7.329 1.00 2.53 C ATOM 319 CD1 ILE A 22 -2.002 -7.404 -4.793 1.00 2.47 C ATOM 0 H ILE A 22 0.507 -9.601 -5.989 1.00 2.94 H new ATOM 0 HA ILE A 22 -2.019 -8.658 -6.920 1.00 2.62 H new ATOM 0 HB ILE A 22 0.772 -7.410 -6.856 1.00 2.18 H new ATOM 0 HG12 ILE A 22 0.059 -8.037 -4.619 1.00 2.00 H new ATOM 0 HG13 ILE A 22 -0.141 -6.302 -4.764 1.00 2.00 H new ATOM 0 HG21 ILE A 22 -0.410 -5.231 -6.938 1.00 2.53 H new ATOM 0 HG22 ILE A 22 -0.720 -6.192 -8.404 1.00 2.53 H new ATOM 0 HG23 ILE A 22 -1.960 -6.084 -7.132 1.00 2.53 H new ATOM 0 HD11 ILE A 22 -2.141 -7.330 -3.714 1.00 2.47 H new ATOM 0 HD12 ILE A 22 -2.564 -6.611 -5.287 1.00 2.47 H new ATOM 0 HD13 ILE A 22 -2.361 -8.373 -5.139 1.00 2.47 H new ATOM 331 N LYS A 23 -1.960 -8.632 -9.391 1.00 3.62 N ATOM 332 CA LYS A 23 -1.942 -8.619 -10.881 1.00 4.61 C ATOM 333 C LYS A 23 -1.924 -7.160 -11.363 1.00 5.00 C ATOM 334 O LYS A 23 -1.448 -6.866 -12.444 1.00 5.88 O ATOM 335 CB LYS A 23 -3.193 -9.320 -11.423 1.00 5.10 C ATOM 336 CG LYS A 23 -2.845 -10.063 -12.716 1.00 5.85 C ATOM 337 CD LYS A 23 -4.132 -10.447 -13.453 1.00 6.35 C ATOM 338 CE LYS A 23 -3.814 -11.480 -14.540 1.00 6.93 C ATOM 339 NZ LYS A 23 -3.455 -10.780 -15.806 1.00 7.72 N ATOM 0 H LYS A 23 -2.890 -8.614 -8.972 1.00 3.62 H new ATOM 0 HA LYS A 23 -1.057 -9.143 -11.242 1.00 4.61 H new ATOM 0 HB2 LYS A 23 -3.580 -10.020 -10.682 1.00 5.10 H new ATOM 0 HB3 LYS A 23 -3.979 -8.589 -11.612 1.00 5.10 H new ATOM 0 HG2 LYS A 23 -2.224 -9.433 -13.353 1.00 5.85 H new ATOM 0 HG3 LYS A 23 -2.264 -10.957 -12.488 1.00 5.85 H new ATOM 0 HD2 LYS A 23 -4.857 -10.856 -12.750 1.00 6.35 H new ATOM 0 HD3 LYS A 23 -4.585 -9.562 -13.900 1.00 6.35 H new ATOM 0 HE2 LYS A 23 -2.991 -12.118 -14.219 1.00 6.93 H new ATOM 0 HE3 LYS A 23 -4.675 -12.128 -14.703 1.00 6.93 H new ATOM 0 HZ1 LYS A 23 -3.240 -11.482 -16.542 1.00 7.72 H new ATOM 0 HZ2 LYS A 23 -4.253 -10.189 -16.114 1.00 7.72 H new ATOM 0 HZ3 LYS A 23 -2.621 -10.179 -15.646 1.00 7.72 H new ATOM 353 N GLU A 24 -2.435 -6.245 -10.562 1.00 4.51 N ATOM 354 CA GLU A 24 -2.448 -4.804 -10.964 1.00 5.13 C ATOM 355 C GLU A 24 -2.003 -3.943 -9.773 1.00 4.55 C ATOM 356 O GLU A 24 -2.781 -3.669 -8.877 1.00 4.65 O ATOM 357 CB GLU A 24 -3.868 -4.396 -11.384 1.00 5.78 C ATOM 358 CG GLU A 24 -4.285 -5.170 -12.640 1.00 6.35 C ATOM 359 CD GLU A 24 -5.790 -5.452 -12.590 1.00 7.36 C ATOM 360 OE1 GLU A 24 -6.183 -6.344 -11.855 1.00 7.77 O ATOM 361 OE2 GLU A 24 -6.523 -4.771 -13.289 1.00 7.92 O ATOM 0 H GLU A 24 -2.843 -6.440 -9.648 1.00 4.51 H new ATOM 0 HA GLU A 24 -1.767 -4.655 -11.802 1.00 5.13 H new ATOM 0 HB2 GLU A 24 -4.568 -4.598 -10.573 1.00 5.78 H new ATOM 0 HB3 GLU A 24 -3.905 -3.324 -11.578 1.00 5.78 H new ATOM 0 HG2 GLU A 24 -4.042 -4.594 -13.533 1.00 6.35 H new ATOM 0 HG3 GLU A 24 -3.731 -6.106 -12.704 1.00 6.35 H new ATOM 390 N ARG A 26 -1.089 -0.390 -8.708 1.00 4.14 N ATOM 391 CA ARG A 26 -0.986 1.029 -9.126 1.00 4.79 C ATOM 392 C ARG A 26 -1.030 1.941 -7.894 1.00 4.70 C ATOM 393 O ARG A 26 -1.947 1.879 -7.097 1.00 4.97 O ATOM 394 CB ARG A 26 -2.130 1.376 -10.069 1.00 5.59 C ATOM 395 CG ARG A 26 -1.574 1.666 -11.466 1.00 5.99 C ATOM 396 CD ARG A 26 -2.718 2.069 -12.400 1.00 6.35 C ATOM 397 NE ARG A 26 -2.156 2.672 -13.643 1.00 7.16 N ATOM 398 CZ ARG A 26 -2.920 2.849 -14.688 1.00 7.92 C ATOM 399 NH1 ARG A 26 -3.623 3.945 -14.802 1.00 8.52 N ATOM 400 NH2 ARG A 26 -2.978 1.929 -15.619 1.00 8.32 N ATOM 0 HA ARG A 26 -0.039 1.179 -9.645 1.00 4.79 H new ATOM 0 HB2 ARG A 26 -2.841 0.551 -10.114 1.00 5.59 H new ATOM 0 HB3 ARG A 26 -2.672 2.244 -9.695 1.00 5.59 H new ATOM 0 HG2 ARG A 26 -0.834 2.465 -11.415 1.00 5.99 H new ATOM 0 HG3 ARG A 26 -1.066 0.784 -11.856 1.00 5.99 H new ATOM 0 HD2 ARG A 26 -3.324 1.197 -12.648 1.00 6.35 H new ATOM 0 HD3 ARG A 26 -3.375 2.782 -11.902 1.00 6.35 H new ATOM 0 HE ARG A 26 -1.174 2.946 -13.677 1.00 7.16 H new ATOM 0 HH11 ARG A 26 -3.574 4.660 -14.076 1.00 8.52 H new ATOM 0 HH12 ARG A 26 -4.220 4.085 -15.617 1.00 8.52 H new ATOM 0 HH21 ARG A 26 -2.427 1.075 -15.528 1.00 8.32 H new ATOM 0 HH22 ARG A 26 -3.574 2.066 -16.435 1.00 8.32 H new ATOM 414 N VAL A 27 -0.044 2.787 -7.735 1.00 4.69 N ATOM 415 CA VAL A 27 -0.013 3.708 -6.564 1.00 4.83 C ATOM 416 C VAL A 27 -0.492 5.102 -6.995 1.00 4.79 C ATOM 417 O VAL A 27 -0.275 5.519 -8.118 1.00 5.45 O ATOM 418 CB VAL A 27 1.419 3.794 -6.023 1.00 5.66 C ATOM 419 CG1 VAL A 27 1.820 2.446 -5.420 1.00 6.10 C ATOM 420 CG2 VAL A 27 2.396 4.150 -7.151 1.00 6.04 C ATOM 0 H VAL A 27 0.747 2.878 -8.373 1.00 4.69 H new ATOM 0 HA VAL A 27 -0.672 3.329 -5.782 1.00 4.83 H new ATOM 0 HB VAL A 27 1.458 4.570 -5.259 1.00 5.66 H new ATOM 0 HG11 VAL A 27 2.838 2.508 -5.036 1.00 6.10 H new ATOM 0 HG12 VAL A 27 1.140 2.195 -4.606 1.00 6.10 H new ATOM 0 HG13 VAL A 27 1.768 1.674 -6.188 1.00 6.10 H new ATOM 0 HG21 VAL A 27 3.408 4.207 -6.751 1.00 6.04 H new ATOM 0 HG22 VAL A 27 2.354 3.383 -7.924 1.00 6.04 H new ATOM 0 HG23 VAL A 27 2.121 5.113 -7.580 1.00 6.04 H new ATOM 430 N ILE A 28 -1.136 5.826 -6.109 1.00 4.28 N ATOM 431 CA ILE A 28 -1.620 7.194 -6.467 1.00 4.40 C ATOM 432 C ILE A 28 -0.748 8.232 -5.755 1.00 4.70 C ATOM 433 O ILE A 28 -0.429 8.089 -4.589 1.00 5.01 O ATOM 434 CB ILE A 28 -3.086 7.358 -6.038 1.00 4.45 C ATOM 435 CG1 ILE A 28 -3.961 6.369 -6.818 1.00 4.94 C ATOM 436 CG2 ILE A 28 -3.551 8.789 -6.335 1.00 4.49 C ATOM 437 CD1 ILE A 28 -5.402 6.426 -6.297 1.00 5.05 C ATOM 0 H ILE A 28 -1.346 5.528 -5.156 1.00 4.28 H new ATOM 0 HA ILE A 28 -1.553 7.337 -7.545 1.00 4.40 H new ATOM 0 HB ILE A 28 -3.174 7.161 -4.970 1.00 4.45 H new ATOM 0 HG12 ILE A 28 -3.939 6.610 -7.881 1.00 4.94 H new ATOM 0 HG13 ILE A 28 -3.566 5.359 -6.712 1.00 4.94 H new ATOM 0 HG21 ILE A 28 -4.591 8.904 -6.030 1.00 4.49 H new ATOM 0 HG22 ILE A 28 -2.931 9.495 -5.783 1.00 4.49 H new ATOM 0 HG23 ILE A 28 -3.462 8.986 -7.403 1.00 4.49 H new ATOM 0 HD11 ILE A 28 -6.019 5.721 -6.855 1.00 5.05 H new ATOM 0 HD12 ILE A 28 -5.417 6.163 -5.239 1.00 5.05 H new ATOM 0 HD13 ILE A 28 -5.796 7.434 -6.426 1.00 5.05 H new ATOM 449 N GLU A 29 -0.359 9.272 -6.453 1.00 5.08 N ATOM 450 CA GLU A 29 0.499 10.329 -5.834 1.00 5.75 C ATOM 451 C GLU A 29 -0.305 11.128 -4.799 1.00 5.30 C ATOM 452 O GLU A 29 -1.482 10.895 -4.591 1.00 4.95 O ATOM 453 CB GLU A 29 1.010 11.277 -6.926 1.00 6.63 C ATOM 454 CG GLU A 29 -0.158 11.778 -7.788 1.00 7.40 C ATOM 455 CD GLU A 29 0.096 13.230 -8.204 1.00 8.35 C ATOM 456 OE1 GLU A 29 0.756 13.431 -9.211 1.00 9.09 O ATOM 457 OE2 GLU A 29 -0.376 14.116 -7.509 1.00 8.53 O ATOM 0 H GLU A 29 -0.601 9.434 -7.431 1.00 5.08 H new ATOM 0 HA GLU A 29 1.343 9.852 -5.335 1.00 5.75 H new ATOM 0 HB2 GLU A 29 1.524 12.124 -6.471 1.00 6.63 H new ATOM 0 HB3 GLU A 29 1.738 10.762 -7.553 1.00 6.63 H new ATOM 0 HG2 GLU A 29 -0.266 11.150 -8.672 1.00 7.40 H new ATOM 0 HG3 GLU A 29 -1.092 11.707 -7.230 1.00 7.40 H new ATOM 464 N SER A 30 0.331 12.073 -4.152 1.00 5.67 N ATOM 465 CA SER A 30 -0.374 12.901 -3.130 1.00 5.68 C ATOM 466 C SER A 30 -0.571 14.325 -3.660 1.00 6.20 C ATOM 467 O SER A 30 0.144 14.782 -4.533 1.00 6.77 O ATOM 468 CB SER A 30 0.450 12.949 -1.839 1.00 6.35 C ATOM 469 OG SER A 30 1.837 12.827 -2.143 1.00 7.18 O ATOM 0 H SER A 30 1.314 12.306 -4.290 1.00 5.67 H new ATOM 0 HA SER A 30 -1.346 12.453 -2.922 1.00 5.68 H new ATOM 0 HB2 SER A 30 0.265 13.886 -1.314 1.00 6.35 H new ATOM 0 HB3 SER A 30 0.143 12.144 -1.171 1.00 6.35 H new ATOM 0 HG SER A 30 2.358 12.860 -1.314 1.00 7.18 H new ATOM 475 N GLY A 31 -1.537 15.025 -3.126 1.00 6.36 N ATOM 476 CA GLY A 31 -1.806 16.427 -3.574 1.00 7.19 C ATOM 477 C GLY A 31 -2.545 17.177 -2.456 1.00 7.66 C ATOM 478 O GLY A 31 -2.488 16.777 -1.308 1.00 7.75 O ATOM 0 H GLY A 31 -2.158 14.684 -2.392 1.00 6.36 H new ATOM 0 HA2 GLY A 31 -0.870 16.932 -3.811 1.00 7.19 H new ATOM 0 HA3 GLY A 31 -2.405 16.423 -4.484 1.00 7.19 H new ATOM 482 N PRO A 32 -3.246 18.228 -2.823 1.00 8.17 N ATOM 483 CA PRO A 32 -4.040 19.017 -1.859 1.00 8.85 C ATOM 484 C PRO A 32 -5.284 18.207 -1.469 1.00 8.11 C ATOM 485 O PRO A 32 -5.699 18.187 -0.325 1.00 8.52 O ATOM 486 CB PRO A 32 -4.398 20.289 -2.637 1.00 9.69 C ATOM 487 CG PRO A 32 -4.274 19.931 -4.136 1.00 9.20 C ATOM 488 CD PRO A 32 -3.324 18.720 -4.218 1.00 8.39 C ATOM 0 HA PRO A 32 -3.521 19.255 -0.931 1.00 8.85 H new ATOM 0 HB2 PRO A 32 -5.409 20.619 -2.399 1.00 9.69 H new ATOM 0 HB3 PRO A 32 -3.726 21.107 -2.376 1.00 9.69 H new ATOM 0 HG2 PRO A 32 -5.249 19.689 -4.559 1.00 9.20 H new ATOM 0 HG3 PRO A 32 -3.880 20.773 -4.705 1.00 9.20 H new ATOM 0 HD2 PRO A 32 -3.711 17.954 -4.890 1.00 8.39 H new ATOM 0 HD3 PRO A 32 -2.343 19.008 -4.595 1.00 8.39 H new ATOM 496 N HIS A 33 -5.849 17.512 -2.428 1.00 7.21 N ATOM 497 CA HIS A 33 -7.041 16.645 -2.180 1.00 6.64 C ATOM 498 C HIS A 33 -6.693 15.578 -1.124 1.00 5.94 C ATOM 499 O HIS A 33 -7.505 15.229 -0.292 1.00 6.05 O ATOM 500 CB HIS A 33 -7.440 15.952 -3.501 1.00 6.27 C ATOM 501 CG HIS A 33 -6.315 15.050 -3.971 1.00 5.79 C ATOM 502 ND1 HIS A 33 -5.152 15.548 -4.544 1.00 6.54 N ATOM 503 CD2 HIS A 33 -6.142 13.691 -3.902 1.00 4.91 C ATOM 504 CE1 HIS A 33 -4.335 14.510 -4.780 1.00 6.20 C ATOM 505 NE2 HIS A 33 -4.890 13.350 -4.412 1.00 5.23 N ATOM 0 H HIS A 33 -5.524 17.511 -3.395 1.00 7.21 H new ATOM 0 HA HIS A 33 -7.869 17.253 -1.816 1.00 6.64 H new ATOM 0 HB2 HIS A 33 -8.349 15.368 -3.356 1.00 6.27 H new ATOM 0 HB3 HIS A 33 -7.660 16.700 -4.262 1.00 6.27 H new ATOM 0 HD2 HIS A 33 -6.866 12.991 -3.512 1.00 4.91 H new ATOM 0 HE1 HIS A 33 -3.350 14.600 -5.214 1.00 6.20 H new ATOM 0 HE2 HIS A 33 -4.485 12.417 -4.488 1.00 5.23 H new ATOM 513 N CYS A 34 -5.482 15.068 -1.160 1.00 5.51 N ATOM 514 CA CYS A 34 -5.053 14.037 -0.182 1.00 5.12 C ATOM 515 C CYS A 34 -3.584 14.286 0.185 1.00 5.54 C ATOM 516 O CYS A 34 -2.691 14.075 -0.617 1.00 5.84 O ATOM 517 CB CYS A 34 -5.210 12.641 -0.799 1.00 4.12 C ATOM 518 SG CYS A 34 -5.338 11.405 0.517 1.00 4.37 S ATOM 0 H CYS A 34 -4.769 15.332 -1.839 1.00 5.51 H new ATOM 0 HA CYS A 34 -5.670 14.095 0.714 1.00 5.12 H new ATOM 0 HB2 CYS A 34 -6.099 12.609 -1.429 1.00 4.12 H new ATOM 0 HB3 CYS A 34 -4.357 12.418 -1.440 1.00 4.12 H new ATOM 0 HG CYS A 34 -4.168 10.883 0.738 1.00 4.37 H new ATOM 523 N ALA A 35 -3.334 14.752 1.385 1.00 5.90 N ATOM 524 CA ALA A 35 -1.930 15.042 1.818 1.00 6.66 C ATOM 525 C ALA A 35 -1.077 13.767 1.805 1.00 6.33 C ATOM 526 O ALA A 35 0.031 13.765 1.304 1.00 6.77 O ATOM 527 CB ALA A 35 -1.948 15.623 3.235 1.00 7.59 C ATOM 0 H ALA A 35 -4.047 14.945 2.088 1.00 5.90 H new ATOM 0 HA ALA A 35 -1.494 15.758 1.122 1.00 6.66 H new ATOM 0 HB1 ALA A 35 -0.928 15.836 3.554 1.00 7.59 H new ATOM 0 HB2 ALA A 35 -2.530 16.545 3.243 1.00 7.59 H new ATOM 0 HB3 ALA A 35 -2.399 14.903 3.918 1.00 7.59 H new ATOM 533 N ASN A 36 -1.579 12.693 2.358 1.00 5.85 N ATOM 534 CA ASN A 36 -0.795 11.422 2.392 1.00 5.88 C ATOM 535 C ASN A 36 -0.911 10.682 1.053 1.00 5.34 C ATOM 536 O ASN A 36 -1.935 10.720 0.393 1.00 5.26 O ATOM 537 CB ASN A 36 -1.328 10.520 3.511 1.00 6.50 C ATOM 538 CG ASN A 36 -0.571 10.803 4.814 1.00 7.27 C ATOM 539 OD1 ASN A 36 0.642 10.747 4.851 1.00 7.78 O ATOM 540 ND2 ASN A 36 -1.243 11.103 5.893 1.00 7.61 N ATOM 0 H ASN A 36 -2.502 12.642 2.789 1.00 5.85 H new ATOM 0 HA ASN A 36 0.252 11.665 2.575 1.00 5.88 H new ATOM 0 HB2 ASN A 36 -2.394 10.695 3.654 1.00 6.50 H new ATOM 0 HB3 ASN A 36 -1.211 9.473 3.232 1.00 6.50 H new ATOM 0 HD21 ASN A 36 -0.749 11.290 6.766 1.00 7.61 H new ATOM 0 HD22 ASN A 36 -2.261 11.150 5.863 1.00 7.61 H new ATOM 547 N THR A 37 0.136 9.988 0.664 1.00 5.30 N ATOM 548 CA THR A 37 0.109 9.213 -0.617 1.00 5.18 C ATOM 549 C THR A 37 -0.668 7.908 -0.378 1.00 4.58 C ATOM 550 O THR A 37 -0.836 7.487 0.754 1.00 4.95 O ATOM 551 CB THR A 37 1.551 8.892 -1.051 1.00 5.98 C ATOM 552 OG1 THR A 37 2.405 9.979 -0.713 1.00 6.76 O ATOM 553 CG2 THR A 37 1.599 8.667 -2.563 1.00 6.31 C ATOM 0 H THR A 37 1.012 9.926 1.183 1.00 5.30 H new ATOM 0 HA THR A 37 -0.375 9.794 -1.402 1.00 5.18 H new ATOM 0 HB THR A 37 1.884 7.990 -0.538 1.00 5.98 H new ATOM 0 HG1 THR A 37 2.121 10.781 -1.199 1.00 6.76 H new ATOM 0 HG21 THR A 37 2.622 8.440 -2.865 1.00 6.31 H new ATOM 0 HG22 THR A 37 0.949 7.833 -2.828 1.00 6.31 H new ATOM 0 HG23 THR A 37 1.261 9.567 -3.076 1.00 6.31 H new ATOM 561 N GLU A 38 -1.160 7.269 -1.415 1.00 3.94 N ATOM 562 CA GLU A 38 -1.936 6.011 -1.203 1.00 3.67 C ATOM 563 C GLU A 38 -1.575 4.970 -2.263 1.00 2.99 C ATOM 564 O GLU A 38 -1.640 5.231 -3.449 1.00 3.33 O ATOM 565 CB GLU A 38 -3.435 6.320 -1.288 1.00 4.35 C ATOM 566 CG GLU A 38 -4.056 6.232 0.113 1.00 4.96 C ATOM 567 CD GLU A 38 -4.490 4.790 0.425 1.00 5.76 C ATOM 568 OE1 GLU A 38 -3.876 3.866 -0.091 1.00 6.10 O ATOM 569 OE2 GLU A 38 -5.427 4.635 1.189 1.00 6.28 O ATOM 0 H GLU A 38 -1.058 7.562 -2.387 1.00 3.94 H new ATOM 0 HA GLU A 38 -1.691 5.610 -0.220 1.00 3.67 H new ATOM 0 HB2 GLU A 38 -3.589 7.316 -1.704 1.00 4.35 H new ATOM 0 HB3 GLU A 38 -3.925 5.615 -1.960 1.00 4.35 H new ATOM 0 HG2 GLU A 38 -3.335 6.569 0.858 1.00 4.96 H new ATOM 0 HG3 GLU A 38 -4.916 6.898 0.177 1.00 4.96 H new ATOM 576 N ILE A 39 -1.213 3.785 -1.839 1.00 2.48 N ATOM 577 CA ILE A 39 -0.866 2.707 -2.809 1.00 2.38 C ATOM 578 C ILE A 39 -2.131 1.878 -3.085 1.00 2.16 C ATOM 579 O ILE A 39 -3.050 1.862 -2.289 1.00 2.22 O ATOM 580 CB ILE A 39 0.233 1.818 -2.194 1.00 2.57 C ATOM 581 CG1 ILE A 39 1.578 2.556 -2.249 1.00 2.79 C ATOM 582 CG2 ILE A 39 0.353 0.499 -2.968 1.00 3.44 C ATOM 583 CD1 ILE A 39 1.961 3.047 -0.850 1.00 2.94 C ATOM 0 H ILE A 39 -1.143 3.519 -0.857 1.00 2.48 H new ATOM 0 HA ILE A 39 -0.498 3.129 -3.744 1.00 2.38 H new ATOM 0 HB ILE A 39 -0.033 1.600 -1.160 1.00 2.57 H new ATOM 0 HG12 ILE A 39 2.351 1.892 -2.635 1.00 2.79 H new ATOM 0 HG13 ILE A 39 1.511 3.401 -2.935 1.00 2.79 H new ATOM 0 HG21 ILE A 39 1.133 -0.116 -2.520 1.00 3.44 H new ATOM 0 HG22 ILE A 39 -0.597 -0.034 -2.928 1.00 3.44 H new ATOM 0 HG23 ILE A 39 0.608 0.709 -4.007 1.00 3.44 H new ATOM 0 HD11 ILE A 39 2.916 3.570 -0.897 1.00 2.94 H new ATOM 0 HD12 ILE A 39 1.193 3.727 -0.480 1.00 2.94 H new ATOM 0 HD13 ILE A 39 2.046 2.195 -0.176 1.00 2.94 H new ATOM 595 N ILE A 40 -2.184 1.190 -4.200 1.00 2.34 N ATOM 596 CA ILE A 40 -3.382 0.350 -4.513 1.00 2.36 C ATOM 597 C ILE A 40 -2.929 -0.874 -5.308 1.00 2.37 C ATOM 598 O ILE A 40 -2.148 -0.770 -6.233 1.00 3.02 O ATOM 599 CB ILE A 40 -4.412 1.133 -5.338 1.00 3.14 C ATOM 600 CG1 ILE A 40 -4.757 2.449 -4.630 1.00 3.44 C ATOM 601 CG2 ILE A 40 -5.682 0.286 -5.487 1.00 3.70 C ATOM 602 CD1 ILE A 40 -5.582 3.336 -5.565 1.00 4.01 C ATOM 0 H ILE A 40 -1.449 1.174 -4.907 1.00 2.34 H new ATOM 0 HA ILE A 40 -3.852 0.051 -3.576 1.00 2.36 H new ATOM 0 HB ILE A 40 -3.996 1.356 -6.321 1.00 3.14 H new ATOM 0 HG12 ILE A 40 -5.317 2.246 -3.717 1.00 3.44 H new ATOM 0 HG13 ILE A 40 -3.843 2.965 -4.335 1.00 3.44 H new ATOM 0 HG21 ILE A 40 -6.419 0.836 -6.072 1.00 3.70 H new ATOM 0 HG22 ILE A 40 -5.439 -0.648 -5.994 1.00 3.70 H new ATOM 0 HG23 ILE A 40 -6.091 0.068 -4.501 1.00 3.70 H new ATOM 0 HD11 ILE A 40 -5.826 4.270 -5.059 1.00 4.01 H new ATOM 0 HD12 ILE A 40 -5.006 3.550 -6.465 1.00 4.01 H new ATOM 0 HD13 ILE A 40 -6.503 2.820 -5.837 1.00 4.01 H new ATOM 614 N VAL A 41 -3.409 -2.029 -4.946 1.00 2.04 N ATOM 615 CA VAL A 41 -3.020 -3.269 -5.656 1.00 2.10 C ATOM 616 C VAL A 41 -4.267 -4.135 -5.888 1.00 2.33 C ATOM 617 O VAL A 41 -5.309 -3.907 -5.302 1.00 2.79 O ATOM 618 CB VAL A 41 -2.016 -4.042 -4.801 1.00 2.21 C ATOM 619 CG1 VAL A 41 -0.675 -3.304 -4.779 1.00 2.87 C ATOM 620 CG2 VAL A 41 -2.538 -4.193 -3.368 1.00 3.20 C ATOM 0 H VAL A 41 -4.064 -2.165 -4.176 1.00 2.04 H new ATOM 0 HA VAL A 41 -2.568 -3.018 -6.616 1.00 2.10 H new ATOM 0 HB VAL A 41 -1.881 -5.032 -5.235 1.00 2.21 H new ATOM 0 HG11 VAL A 41 0.036 -3.860 -4.168 1.00 2.87 H new ATOM 0 HG12 VAL A 41 -0.291 -3.218 -5.795 1.00 2.87 H new ATOM 0 HG13 VAL A 41 -0.815 -2.308 -4.358 1.00 2.87 H new ATOM 0 HG21 VAL A 41 -1.811 -4.746 -2.772 1.00 3.20 H new ATOM 0 HG22 VAL A 41 -2.691 -3.206 -2.930 1.00 3.20 H new ATOM 0 HG23 VAL A 41 -3.484 -4.735 -3.380 1.00 3.20 H new ATOM 630 N LYS A 42 -4.161 -5.125 -6.734 1.00 2.44 N ATOM 631 CA LYS A 42 -5.324 -6.016 -7.008 1.00 2.97 C ATOM 632 C LYS A 42 -4.849 -7.472 -7.004 1.00 2.77 C ATOM 633 O LYS A 42 -4.238 -7.934 -7.951 1.00 2.98 O ATOM 634 CB LYS A 42 -5.927 -5.670 -8.374 1.00 3.77 C ATOM 635 CG LYS A 42 -7.409 -5.324 -8.209 1.00 4.68 C ATOM 636 CD LYS A 42 -7.862 -4.436 -9.370 1.00 5.42 C ATOM 637 CE LYS A 42 -8.973 -5.139 -10.156 1.00 5.72 C ATOM 638 NZ LYS A 42 -10.281 -4.938 -9.464 1.00 6.76 N ATOM 0 H LYS A 42 -3.312 -5.355 -7.250 1.00 2.44 H new ATOM 0 HA LYS A 42 -6.084 -5.877 -6.239 1.00 2.97 H new ATOM 0 HB2 LYS A 42 -5.394 -4.828 -8.815 1.00 3.77 H new ATOM 0 HB3 LYS A 42 -5.814 -6.512 -9.057 1.00 3.77 H new ATOM 0 HG2 LYS A 42 -8.005 -6.236 -8.182 1.00 4.68 H new ATOM 0 HG3 LYS A 42 -7.569 -4.810 -7.261 1.00 4.68 H new ATOM 0 HD2 LYS A 42 -8.222 -3.480 -8.990 1.00 5.42 H new ATOM 0 HD3 LYS A 42 -7.019 -4.221 -10.027 1.00 5.42 H new ATOM 0 HE2 LYS A 42 -9.022 -4.742 -11.170 1.00 5.72 H new ATOM 0 HE3 LYS A 42 -8.755 -6.204 -10.241 1.00 5.72 H new ATOM 0 HZ1 LYS A 42 -11.034 -5.416 -9.999 1.00 6.76 H new ATOM 0 HZ2 LYS A 42 -10.231 -5.337 -8.505 1.00 6.76 H new ATOM 0 HZ3 LYS A 42 -10.490 -3.921 -9.405 1.00 6.76 H new ATOM 652 N LEU A 43 -5.119 -8.195 -5.941 1.00 3.01 N ATOM 653 CA LEU A 43 -4.683 -9.620 -5.859 1.00 3.31 C ATOM 654 C LEU A 43 -5.292 -10.419 -7.011 1.00 3.92 C ATOM 655 O LEU A 43 -6.425 -10.196 -7.405 1.00 4.54 O ATOM 656 CB LEU A 43 -5.147 -10.223 -4.535 1.00 4.01 C ATOM 657 CG LEU A 43 -4.287 -9.677 -3.388 1.00 3.77 C ATOM 658 CD1 LEU A 43 -5.013 -9.875 -2.055 1.00 4.46 C ATOM 659 CD2 LEU A 43 -2.947 -10.419 -3.353 1.00 3.91 C ATOM 0 H LEU A 43 -5.626 -7.854 -5.124 1.00 3.01 H new ATOM 0 HA LEU A 43 -3.596 -9.661 -5.923 1.00 3.31 H new ATOM 0 HB2 LEU A 43 -6.196 -9.982 -4.362 1.00 4.01 H new ATOM 0 HB3 LEU A 43 -5.072 -11.310 -4.573 1.00 4.01 H new ATOM 0 HG LEU A 43 -4.111 -8.613 -3.548 1.00 3.77 H new ATOM 0 HD11 LEU A 43 -4.398 -9.485 -1.244 1.00 4.46 H new ATOM 0 HD12 LEU A 43 -5.964 -9.343 -2.076 1.00 4.46 H new ATOM 0 HD13 LEU A 43 -5.195 -10.938 -1.894 1.00 4.46 H new ATOM 0 HD21 LEU A 43 -2.337 -10.030 -2.538 1.00 3.91 H new ATOM 0 HD22 LEU A 43 -3.124 -11.483 -3.198 1.00 3.91 H new ATOM 0 HD23 LEU A 43 -2.425 -10.272 -4.299 1.00 3.91 H new ATOM 671 N SER A 44 -4.538 -11.352 -7.542 1.00 3.99 N ATOM 672 CA SER A 44 -5.031 -12.195 -8.671 1.00 4.72 C ATOM 673 C SER A 44 -6.296 -12.959 -8.257 1.00 5.55 C ATOM 674 O SER A 44 -7.113 -13.305 -9.089 1.00 6.08 O ATOM 675 CB SER A 44 -3.943 -13.190 -9.082 1.00 4.98 C ATOM 676 OG SER A 44 -3.054 -12.561 -9.996 1.00 5.08 O ATOM 0 H SER A 44 -3.589 -11.566 -7.235 1.00 3.99 H new ATOM 0 HA SER A 44 -5.272 -11.547 -9.513 1.00 4.72 H new ATOM 0 HB2 SER A 44 -3.397 -13.533 -8.203 1.00 4.98 H new ATOM 0 HB3 SER A 44 -4.393 -14.070 -9.541 1.00 4.98 H new ATOM 0 HG SER A 44 -2.406 -12.018 -9.501 1.00 5.08 H new ATOM 682 N ASP A 45 -6.473 -13.210 -6.979 1.00 5.91 N ATOM 683 CA ASP A 45 -7.689 -13.931 -6.509 1.00 7.02 C ATOM 684 C ASP A 45 -8.939 -13.068 -6.762 1.00 7.25 C ATOM 685 O ASP A 45 -10.056 -13.547 -6.682 1.00 8.19 O ATOM 686 CB ASP A 45 -7.567 -14.216 -5.006 1.00 7.64 C ATOM 687 CG ASP A 45 -6.350 -15.109 -4.742 1.00 8.01 C ATOM 688 OD1 ASP A 45 -6.485 -16.315 -4.865 1.00 7.89 O ATOM 689 OD2 ASP A 45 -5.303 -14.569 -4.421 1.00 8.63 O ATOM 0 H ASP A 45 -5.820 -12.943 -6.242 1.00 5.91 H new ATOM 0 HA ASP A 45 -7.781 -14.870 -7.055 1.00 7.02 H new ATOM 0 HB2 ASP A 45 -7.468 -13.280 -4.456 1.00 7.64 H new ATOM 0 HB3 ASP A 45 -8.472 -14.704 -4.645 1.00 7.64 H new ATOM 694 N GLY A 46 -8.757 -11.797 -7.059 1.00 6.57 N ATOM 695 CA GLY A 46 -9.918 -10.896 -7.309 1.00 7.07 C ATOM 696 C GLY A 46 -10.127 -9.992 -6.092 1.00 6.74 C ATOM 697 O GLY A 46 -11.244 -9.644 -5.756 1.00 7.17 O ATOM 0 H GLY A 46 -7.844 -11.349 -7.138 1.00 6.57 H new ATOM 0 HA2 GLY A 46 -9.740 -10.292 -8.199 1.00 7.07 H new ATOM 0 HA3 GLY A 46 -10.816 -11.484 -7.498 1.00 7.07 H new ATOM 701 N ARG A 47 -9.060 -9.617 -5.420 1.00 6.21 N ATOM 702 CA ARG A 47 -9.197 -8.749 -4.216 1.00 6.07 C ATOM 703 C ARG A 47 -8.615 -7.357 -4.500 1.00 5.32 C ATOM 704 O ARG A 47 -7.875 -7.161 -5.446 1.00 5.06 O ATOM 705 CB ARG A 47 -8.431 -9.397 -3.061 1.00 6.43 C ATOM 706 CG ARG A 47 -8.949 -8.864 -1.724 1.00 7.27 C ATOM 707 CD ARG A 47 -9.183 -10.035 -0.766 1.00 7.96 C ATOM 708 NE ARG A 47 -9.519 -9.515 0.591 1.00 8.82 N ATOM 709 CZ ARG A 47 -9.482 -10.313 1.627 1.00 9.62 C ATOM 710 NH1 ARG A 47 -10.357 -11.280 1.741 1.00 10.15 N ATOM 711 NH2 ARG A 47 -8.572 -10.140 2.551 1.00 10.10 N ATOM 0 H ARG A 47 -8.103 -9.878 -5.658 1.00 6.21 H new ATOM 0 HA ARG A 47 -10.251 -8.641 -3.958 1.00 6.07 H new ATOM 0 HB2 ARG A 47 -8.547 -10.480 -3.099 1.00 6.43 H new ATOM 0 HB3 ARG A 47 -7.366 -9.187 -3.157 1.00 6.43 H new ATOM 0 HG2 ARG A 47 -8.230 -8.167 -1.295 1.00 7.27 H new ATOM 0 HG3 ARG A 47 -9.877 -8.312 -1.875 1.00 7.27 H new ATOM 0 HD2 ARG A 47 -9.993 -10.664 -1.136 1.00 7.96 H new ATOM 0 HD3 ARG A 47 -8.292 -10.660 -0.716 1.00 7.96 H new ATOM 0 HE ARG A 47 -9.778 -8.536 0.711 1.00 8.82 H new ATOM 0 HH11 ARG A 47 -11.068 -11.412 1.022 1.00 10.15 H new ATOM 0 HH12 ARG A 47 -10.328 -11.902 2.549 1.00 10.15 H new ATOM 0 HH21 ARG A 47 -7.893 -9.384 2.463 1.00 10.10 H new ATOM 0 HH22 ARG A 47 -8.542 -10.761 3.359 1.00 10.10 H new ATOM 725 N GLU A 48 -8.938 -6.396 -3.671 1.00 5.24 N ATOM 726 CA GLU A 48 -8.404 -5.014 -3.854 1.00 4.73 C ATOM 727 C GLU A 48 -7.952 -4.496 -2.487 1.00 4.69 C ATOM 728 O GLU A 48 -8.747 -4.370 -1.571 1.00 5.44 O ATOM 729 CB GLU A 48 -9.493 -4.101 -4.423 1.00 5.60 C ATOM 730 CG GLU A 48 -8.838 -2.939 -5.176 1.00 5.76 C ATOM 731 CD GLU A 48 -9.803 -1.753 -5.239 1.00 6.79 C ATOM 732 OE1 GLU A 48 -9.860 -1.005 -4.275 1.00 7.12 O ATOM 733 OE2 GLU A 48 -10.469 -1.610 -6.252 1.00 7.44 O ATOM 0 H GLU A 48 -9.555 -6.513 -2.867 1.00 5.24 H new ATOM 0 HA GLU A 48 -7.566 -5.024 -4.551 1.00 4.73 H new ATOM 0 HB2 GLU A 48 -10.142 -4.664 -5.094 1.00 5.60 H new ATOM 0 HB3 GLU A 48 -10.121 -3.720 -3.618 1.00 5.60 H new ATOM 0 HG2 GLU A 48 -7.916 -2.643 -4.676 1.00 5.76 H new ATOM 0 HG3 GLU A 48 -8.567 -3.253 -6.184 1.00 5.76 H new ATOM 740 N LEU A 49 -6.682 -4.216 -2.334 1.00 4.08 N ATOM 741 CA LEU A 49 -6.178 -3.730 -1.015 1.00 4.35 C ATOM 742 C LEU A 49 -5.298 -2.499 -1.209 1.00 3.99 C ATOM 743 O LEU A 49 -4.311 -2.540 -1.912 1.00 3.87 O ATOM 744 CB LEU A 49 -5.341 -4.830 -0.351 1.00 4.67 C ATOM 745 CG LEU A 49 -6.095 -5.418 0.844 1.00 4.92 C ATOM 746 CD1 LEU A 49 -7.097 -6.468 0.363 1.00 5.51 C ATOM 747 CD2 LEU A 49 -5.096 -6.076 1.799 1.00 4.69 C ATOM 0 H LEU A 49 -5.975 -4.303 -3.064 1.00 4.08 H new ATOM 0 HA LEU A 49 -7.031 -3.474 -0.387 1.00 4.35 H new ATOM 0 HB2 LEU A 49 -5.120 -5.616 -1.074 1.00 4.67 H new ATOM 0 HB3 LEU A 49 -4.385 -4.422 -0.022 1.00 4.67 H new ATOM 0 HG LEU A 49 -6.629 -4.619 1.358 1.00 4.92 H new ATOM 0 HD11 LEU A 49 -7.630 -6.882 1.219 1.00 5.51 H new ATOM 0 HD12 LEU A 49 -7.810 -6.005 -0.319 1.00 5.51 H new ATOM 0 HD13 LEU A 49 -6.566 -7.267 -0.155 1.00 5.51 H new ATOM 0 HD21 LEU A 49 -5.630 -6.496 2.651 1.00 4.69 H new ATOM 0 HD22 LEU A 49 -4.563 -6.871 1.277 1.00 4.69 H new ATOM 0 HD23 LEU A 49 -4.382 -5.330 2.149 1.00 4.69 H new ATOM 759 N CYS A 50 -5.621 -1.416 -0.555 1.00 3.99 N ATOM 760 CA CYS A 50 -4.773 -0.199 -0.674 1.00 3.63 C ATOM 761 C CYS A 50 -3.648 -0.340 0.339 1.00 3.49 C ATOM 762 O CYS A 50 -3.881 -0.681 1.480 1.00 4.14 O ATOM 763 CB CYS A 50 -5.563 1.067 -0.366 1.00 3.72 C ATOM 764 SG CYS A 50 -7.347 0.766 -0.492 1.00 4.64 S ATOM 0 H CYS A 50 -6.434 -1.323 0.055 1.00 3.99 H new ATOM 0 HA CYS A 50 -4.398 -0.113 -1.694 1.00 3.63 H new ATOM 0 HB2 CYS A 50 -5.320 1.417 0.637 1.00 3.72 H new ATOM 0 HB3 CYS A 50 -5.274 1.858 -1.058 1.00 3.72 H new ATOM 769 N LEU A 51 -2.432 -0.124 -0.069 1.00 2.91 N ATOM 770 CA LEU A 51 -1.296 -0.292 0.866 1.00 2.96 C ATOM 771 C LEU A 51 -0.931 1.021 1.540 1.00 3.35 C ATOM 772 O LEU A 51 -1.194 2.103 1.040 1.00 3.56 O ATOM 773 CB LEU A 51 -0.088 -0.827 0.111 1.00 2.71 C ATOM 774 CG LEU A 51 -0.447 -2.107 -0.666 1.00 2.56 C ATOM 775 CD1 LEU A 51 0.812 -2.944 -0.853 1.00 2.98 C ATOM 776 CD2 LEU A 51 -1.476 -2.944 0.108 1.00 2.61 C ATOM 0 H LEU A 51 -2.178 0.163 -1.014 1.00 2.91 H new ATOM 0 HA LEU A 51 -1.597 -0.999 1.639 1.00 2.96 H new ATOM 0 HB2 LEU A 51 0.279 -0.068 -0.580 1.00 2.71 H new ATOM 0 HB3 LEU A 51 0.720 -1.037 0.812 1.00 2.71 H new ATOM 0 HG LEU A 51 -0.870 -1.821 -1.629 1.00 2.56 H new ATOM 0 HD11 LEU A 51 0.566 -3.853 -1.403 1.00 2.98 H new ATOM 0 HD12 LEU A 51 1.551 -2.370 -1.412 1.00 2.98 H new ATOM 0 HD13 LEU A 51 1.221 -3.209 0.122 1.00 2.98 H new ATOM 0 HD21 LEU A 51 -1.715 -3.843 -0.460 1.00 2.61 H new ATOM 0 HD22 LEU A 51 -1.062 -3.225 1.076 1.00 2.61 H new ATOM 0 HD23 LEU A 51 -2.383 -2.358 0.258 1.00 2.61 H new ATOM 788 N ASP A 52 -0.317 0.905 2.686 1.00 3.84 N ATOM 789 CA ASP A 52 0.098 2.094 3.469 1.00 4.35 C ATOM 790 C ASP A 52 1.614 2.304 3.321 1.00 4.47 C ATOM 791 O ASP A 52 2.398 1.441 3.683 1.00 4.73 O ATOM 792 CB ASP A 52 -0.256 1.849 4.943 1.00 4.93 C ATOM 793 CG ASP A 52 -0.454 3.184 5.676 1.00 5.39 C ATOM 794 OD1 ASP A 52 -1.044 4.085 5.099 1.00 5.40 O ATOM 795 OD2 ASP A 52 -0.019 3.278 6.811 1.00 5.96 O ATOM 0 H ASP A 52 -0.082 0.012 3.119 1.00 3.84 H new ATOM 0 HA ASP A 52 -0.415 2.985 3.107 1.00 4.35 H new ATOM 0 HB2 ASP A 52 -1.165 1.252 5.011 1.00 4.93 H new ATOM 0 HB3 ASP A 52 0.538 1.277 5.424 1.00 4.93 H new ATOM 800 N PRO A 53 1.985 3.457 2.805 1.00 4.54 N ATOM 801 CA PRO A 53 3.405 3.810 2.597 1.00 4.96 C ATOM 802 C PRO A 53 4.122 4.048 3.937 1.00 5.21 C ATOM 803 O PRO A 53 5.329 4.210 3.974 1.00 5.67 O ATOM 804 CB PRO A 53 3.340 5.085 1.746 1.00 5.26 C ATOM 805 CG PRO A 53 1.933 5.684 1.962 1.00 5.04 C ATOM 806 CD PRO A 53 1.033 4.518 2.407 1.00 4.55 C ATOM 0 HA PRO A 53 3.975 3.018 2.112 1.00 4.96 H new ATOM 0 HB2 PRO A 53 4.113 5.792 2.047 1.00 5.26 H new ATOM 0 HB3 PRO A 53 3.508 4.858 0.693 1.00 5.26 H new ATOM 0 HG2 PRO A 53 1.956 6.468 2.718 1.00 5.04 H new ATOM 0 HG3 PRO A 53 1.558 6.137 1.044 1.00 5.04 H new ATOM 0 HD2 PRO A 53 0.388 4.807 3.237 1.00 4.55 H new ATOM 0 HD3 PRO A 53 0.382 4.186 1.598 1.00 4.55 H new ATOM 814 N LYS A 54 3.398 4.053 5.036 1.00 5.18 N ATOM 815 CA LYS A 54 4.035 4.258 6.363 1.00 5.61 C ATOM 816 C LYS A 54 5.014 3.113 6.656 1.00 5.02 C ATOM 817 O LYS A 54 5.992 3.299 7.357 1.00 5.42 O ATOM 818 CB LYS A 54 2.958 4.294 7.449 1.00 6.23 C ATOM 819 CG LYS A 54 3.161 5.527 8.338 1.00 7.12 C ATOM 820 CD LYS A 54 1.803 6.145 8.683 1.00 7.85 C ATOM 821 CE LYS A 54 1.451 7.212 7.644 1.00 8.63 C ATOM 822 NZ LYS A 54 0.215 7.932 8.062 1.00 9.56 N ATOM 0 H LYS A 54 2.387 3.922 5.061 1.00 5.18 H new ATOM 0 HA LYS A 54 4.578 5.203 6.354 1.00 5.61 H new ATOM 0 HB2 LYS A 54 1.969 4.322 6.993 1.00 6.23 H new ATOM 0 HB3 LYS A 54 3.006 3.387 8.052 1.00 6.23 H new ATOM 0 HG2 LYS A 54 3.686 5.246 9.251 1.00 7.12 H new ATOM 0 HG3 LYS A 54 3.784 6.259 7.824 1.00 7.12 H new ATOM 0 HD2 LYS A 54 1.034 5.373 8.702 1.00 7.85 H new ATOM 0 HD3 LYS A 54 1.835 6.588 9.679 1.00 7.85 H new ATOM 0 HE2 LYS A 54 2.276 7.917 7.539 1.00 8.63 H new ATOM 0 HE3 LYS A 54 1.301 6.748 6.669 1.00 8.63 H new ATOM 0 HZ1 LYS A 54 -0.021 8.656 7.354 1.00 9.56 H new ATOM 0 HZ2 LYS A 54 -0.571 7.256 8.141 1.00 9.56 H new ATOM 0 HZ3 LYS A 54 0.373 8.388 8.983 1.00 9.56 H new ATOM 836 N GLU A 55 4.771 1.933 6.122 1.00 4.37 N ATOM 837 CA GLU A 55 5.701 0.798 6.375 1.00 4.14 C ATOM 838 C GLU A 55 6.823 0.819 5.340 1.00 3.84 C ATOM 839 O GLU A 55 6.777 1.545 4.363 1.00 3.83 O ATOM 840 CB GLU A 55 4.951 -0.529 6.255 1.00 4.19 C ATOM 841 CG GLU A 55 4.187 -0.817 7.550 1.00 4.76 C ATOM 842 CD GLU A 55 4.685 -2.124 8.178 1.00 5.39 C ATOM 843 OE1 GLU A 55 5.886 -2.255 8.365 1.00 6.13 O ATOM 844 OE2 GLU A 55 3.857 -2.971 8.469 1.00 5.43 O ATOM 0 H GLU A 55 3.972 1.716 5.527 1.00 4.37 H new ATOM 0 HA GLU A 55 6.113 0.898 7.379 1.00 4.14 H new ATOM 0 HB2 GLU A 55 4.258 -0.490 5.415 1.00 4.19 H new ATOM 0 HB3 GLU A 55 5.654 -1.336 6.050 1.00 4.19 H new ATOM 0 HG2 GLU A 55 4.322 0.007 8.251 1.00 4.76 H new ATOM 0 HG3 GLU A 55 3.119 -0.888 7.343 1.00 4.76 H new ATOM 851 N ASN A 56 7.816 0.004 5.544 1.00 3.90 N ATOM 852 CA ASN A 56 8.950 -0.074 4.579 1.00 3.93 C ATOM 853 C ASN A 56 8.715 -1.242 3.614 1.00 3.74 C ATOM 854 O ASN A 56 9.338 -1.328 2.574 1.00 3.89 O ATOM 855 CB ASN A 56 10.250 -0.293 5.336 1.00 4.29 C ATOM 856 CG ASN A 56 11.194 0.888 5.092 1.00 4.70 C ATOM 857 OD1 ASN A 56 11.210 1.835 5.853 1.00 4.90 O ATOM 858 ND2 ASN A 56 11.988 0.872 4.055 1.00 5.15 N ATOM 0 H ASN A 56 7.894 -0.620 6.347 1.00 3.90 H new ATOM 0 HA ASN A 56 9.014 0.857 4.016 1.00 3.93 H new ATOM 0 HB2 ASN A 56 10.048 -0.396 6.402 1.00 4.29 H new ATOM 0 HB3 ASN A 56 10.720 -1.221 5.010 1.00 4.29 H new ATOM 0 HD21 ASN A 56 12.621 1.654 3.885 1.00 5.15 H new ATOM 0 HD22 ASN A 56 11.976 0.078 3.415 1.00 5.15 H new ATOM 865 N TRP A 57 7.815 -2.140 3.953 1.00 3.55 N ATOM 866 CA TRP A 57 7.532 -3.295 3.071 1.00 3.47 C ATOM 867 C TRP A 57 6.628 -2.854 1.922 1.00 3.28 C ATOM 868 O TRP A 57 6.772 -3.312 0.814 1.00 3.48 O ATOM 869 CB TRP A 57 6.876 -4.418 3.884 1.00 3.64 C ATOM 870 CG TRP A 57 5.457 -4.111 4.229 1.00 3.70 C ATOM 871 CD1 TRP A 57 5.054 -3.642 5.416 1.00 4.08 C ATOM 872 CD2 TRP A 57 4.253 -4.259 3.418 1.00 3.51 C ATOM 873 NE1 TRP A 57 3.683 -3.522 5.409 1.00 4.20 N ATOM 874 CE2 TRP A 57 3.141 -3.873 4.197 1.00 3.80 C ATOM 875 CE3 TRP A 57 4.019 -4.687 2.102 1.00 3.27 C ATOM 876 CZ2 TRP A 57 1.841 -3.910 3.695 1.00 3.76 C ATOM 877 CZ3 TRP A 57 2.714 -4.721 1.590 1.00 3.17 C ATOM 878 CH2 TRP A 57 1.625 -4.333 2.384 1.00 3.38 C ATOM 0 H TRP A 57 7.266 -2.111 4.812 1.00 3.55 H new ATOM 0 HA TRP A 57 8.464 -3.674 2.651 1.00 3.47 H new ATOM 0 HB2 TRP A 57 6.917 -5.347 3.315 1.00 3.64 H new ATOM 0 HB3 TRP A 57 7.444 -4.580 4.800 1.00 3.64 H new ATOM 0 HD1 TRP A 57 5.701 -3.397 6.246 1.00 4.08 H new ATOM 0 HE1 TRP A 57 3.134 -3.209 6.210 1.00 4.20 H new ATOM 0 HE3 TRP A 57 4.848 -4.992 1.481 1.00 3.27 H new ATOM 0 HZ2 TRP A 57 1.009 -3.614 4.316 1.00 3.76 H new ATOM 0 HZ3 TRP A 57 2.546 -5.049 0.575 1.00 3.17 H new ATOM 0 HH2 TRP A 57 0.623 -4.362 1.982 1.00 3.38 H new ATOM 889 N VAL A 58 5.708 -1.959 2.176 1.00 3.02 N ATOM 890 CA VAL A 58 4.808 -1.479 1.082 1.00 2.84 C ATOM 891 C VAL A 58 5.650 -0.731 0.038 1.00 2.99 C ATOM 892 O VAL A 58 5.462 -0.895 -1.152 1.00 3.21 O ATOM 893 CB VAL A 58 3.746 -0.543 1.677 1.00 2.78 C ATOM 894 CG1 VAL A 58 3.210 0.419 0.613 1.00 2.80 C ATOM 895 CG2 VAL A 58 2.591 -1.370 2.230 1.00 2.85 C ATOM 0 H VAL A 58 5.541 -1.540 3.091 1.00 3.02 H new ATOM 0 HA VAL A 58 4.310 -2.323 0.605 1.00 2.84 H new ATOM 0 HB VAL A 58 4.208 0.038 2.475 1.00 2.78 H new ATOM 0 HG11 VAL A 58 2.459 1.072 1.058 1.00 2.80 H new ATOM 0 HG12 VAL A 58 4.029 1.022 0.222 1.00 2.80 H new ATOM 0 HG13 VAL A 58 2.759 -0.151 -0.199 1.00 2.80 H new ATOM 0 HG21 VAL A 58 1.837 -0.706 2.652 1.00 2.85 H new ATOM 0 HG22 VAL A 58 2.147 -1.958 1.427 1.00 2.85 H new ATOM 0 HG23 VAL A 58 2.962 -2.039 3.007 1.00 2.85 H new ATOM 905 N GLN A 59 6.581 0.080 0.480 1.00 3.12 N ATOM 906 CA GLN A 59 7.442 0.833 -0.476 1.00 3.61 C ATOM 907 C GLN A 59 8.500 -0.104 -1.082 1.00 3.90 C ATOM 908 O GLN A 59 8.931 0.088 -2.206 1.00 4.47 O ATOM 909 CB GLN A 59 8.110 2.001 0.247 1.00 3.82 C ATOM 910 CG GLN A 59 9.059 1.461 1.305 1.00 4.33 C ATOM 911 CD GLN A 59 9.632 2.616 2.131 1.00 4.72 C ATOM 912 OE1 GLN A 59 9.011 3.072 3.071 1.00 4.84 O ATOM 913 NE2 GLN A 59 10.800 3.113 1.822 1.00 5.29 N ATOM 0 H GLN A 59 6.780 0.251 1.466 1.00 3.12 H new ATOM 0 HA GLN A 59 6.827 1.226 -1.285 1.00 3.61 H new ATOM 0 HB2 GLN A 59 8.655 2.620 -0.465 1.00 3.82 H new ATOM 0 HB3 GLN A 59 7.355 2.637 0.710 1.00 3.82 H new ATOM 0 HG2 GLN A 59 8.532 0.763 1.956 1.00 4.33 H new ATOM 0 HG3 GLN A 59 9.868 0.906 0.831 1.00 4.33 H new ATOM 0 HE21 GLN A 59 11.324 2.733 1.034 1.00 5.29 H new ATOM 0 HE22 GLN A 59 11.188 3.881 2.369 1.00 5.29 H new ATOM 922 N ARG A 60 8.901 -1.129 -0.364 1.00 3.65 N ATOM 923 CA ARG A 60 9.904 -2.090 -0.913 1.00 3.97 C ATOM 924 C ARG A 60 9.174 -3.068 -1.838 1.00 3.96 C ATOM 925 O ARG A 60 9.675 -3.439 -2.881 1.00 4.42 O ATOM 926 CB ARG A 60 10.566 -2.862 0.233 1.00 4.07 C ATOM 927 CG ARG A 60 11.760 -2.066 0.772 1.00 4.60 C ATOM 928 CD ARG A 60 13.046 -2.545 0.092 1.00 4.81 C ATOM 929 NE ARG A 60 14.229 -1.973 0.800 1.00 5.26 N ATOM 930 CZ ARG A 60 14.705 -2.564 1.868 1.00 5.84 C ATOM 931 NH1 ARG A 60 15.440 -3.641 1.746 1.00 6.25 N ATOM 932 NH2 ARG A 60 14.448 -2.077 3.055 1.00 6.35 N ATOM 0 H ARG A 60 8.574 -1.339 0.579 1.00 3.65 H new ATOM 0 HA ARG A 60 10.676 -1.552 -1.464 1.00 3.97 H new ATOM 0 HB2 ARG A 60 9.844 -3.037 1.031 1.00 4.07 H new ATOM 0 HB3 ARG A 60 10.897 -3.839 -0.118 1.00 4.07 H new ATOM 0 HG2 ARG A 60 11.614 -1.002 0.587 1.00 4.60 H new ATOM 0 HG3 ARG A 60 11.838 -2.194 1.852 1.00 4.60 H new ATOM 0 HD2 ARG A 60 13.093 -3.634 0.106 1.00 4.81 H new ATOM 0 HD3 ARG A 60 13.052 -2.239 -0.954 1.00 4.81 H new ATOM 0 HE ARG A 60 14.668 -1.121 0.452 1.00 5.26 H new ATOM 0 HH11 ARG A 60 15.641 -4.019 0.820 1.00 6.25 H new ATOM 0 HH12 ARG A 60 15.811 -4.102 2.577 1.00 6.25 H new ATOM 0 HH21 ARG A 60 13.877 -1.237 3.149 1.00 6.35 H new ATOM 0 HH22 ARG A 60 14.819 -2.537 3.886 1.00 6.35 H new ATOM 946 N VAL A 61 7.980 -3.467 -1.462 1.00 3.58 N ATOM 947 CA VAL A 61 7.178 -4.402 -2.306 1.00 3.55 C ATOM 948 C VAL A 61 6.852 -3.714 -3.638 1.00 3.25 C ATOM 949 O VAL A 61 6.941 -4.315 -4.690 1.00 3.52 O ATOM 950 CB VAL A 61 5.882 -4.757 -1.556 1.00 3.59 C ATOM 951 CG1 VAL A 61 4.800 -5.224 -2.532 1.00 3.56 C ATOM 952 CG2 VAL A 61 6.171 -5.873 -0.548 1.00 4.31 C ATOM 0 H VAL A 61 7.525 -3.179 -0.596 1.00 3.58 H new ATOM 0 HA VAL A 61 7.738 -5.315 -2.506 1.00 3.55 H new ATOM 0 HB VAL A 61 5.523 -3.867 -1.039 1.00 3.59 H new ATOM 0 HG11 VAL A 61 3.893 -5.470 -1.979 1.00 3.56 H new ATOM 0 HG12 VAL A 61 4.586 -4.429 -3.246 1.00 3.56 H new ATOM 0 HG13 VAL A 61 5.149 -6.107 -3.067 1.00 3.56 H new ATOM 0 HG21 VAL A 61 5.255 -6.127 -0.014 1.00 4.31 H new ATOM 0 HG22 VAL A 61 6.540 -6.753 -1.075 1.00 4.31 H new ATOM 0 HG23 VAL A 61 6.924 -5.534 0.164 1.00 4.31 H new ATOM 962 N VAL A 62 6.491 -2.454 -3.592 1.00 2.99 N ATOM 963 CA VAL A 62 6.173 -1.710 -4.850 1.00 3.22 C ATOM 964 C VAL A 62 7.459 -1.558 -5.678 1.00 3.80 C ATOM 965 O VAL A 62 7.436 -1.667 -6.890 1.00 4.15 O ATOM 966 CB VAL A 62 5.595 -0.330 -4.494 1.00 3.53 C ATOM 967 CG1 VAL A 62 5.439 0.527 -5.757 1.00 4.40 C ATOM 968 CG2 VAL A 62 4.220 -0.508 -3.838 1.00 3.34 C ATOM 0 H VAL A 62 6.403 -1.908 -2.735 1.00 2.99 H new ATOM 0 HA VAL A 62 5.434 -2.257 -5.436 1.00 3.22 H new ATOM 0 HB VAL A 62 6.278 0.169 -3.806 1.00 3.53 H new ATOM 0 HG11 VAL A 62 5.029 1.500 -5.488 1.00 4.40 H new ATOM 0 HG12 VAL A 62 6.413 0.661 -6.228 1.00 4.40 H new ATOM 0 HG13 VAL A 62 4.764 0.029 -6.454 1.00 4.40 H new ATOM 0 HG21 VAL A 62 3.808 0.469 -3.585 1.00 3.34 H new ATOM 0 HG22 VAL A 62 3.549 -1.016 -4.531 1.00 3.34 H new ATOM 0 HG23 VAL A 62 4.324 -1.104 -2.931 1.00 3.34 H new ATOM 978 N GLU A 63 8.579 -1.316 -5.032 1.00 4.04 N ATOM 979 CA GLU A 63 9.864 -1.170 -5.775 1.00 4.68 C ATOM 980 C GLU A 63 10.251 -2.517 -6.398 1.00 4.70 C ATOM 981 O GLU A 63 10.632 -2.583 -7.549 1.00 5.23 O ATOM 982 CB GLU A 63 10.970 -0.712 -4.816 1.00 5.11 C ATOM 983 CG GLU A 63 11.315 0.755 -5.089 1.00 5.73 C ATOM 984 CD GLU A 63 12.039 1.347 -3.876 1.00 6.00 C ATOM 985 OE1 GLU A 63 13.251 1.221 -3.813 1.00 6.46 O ATOM 986 OE2 GLU A 63 11.367 1.916 -3.030 1.00 6.04 O ATOM 0 H GLU A 63 8.653 -1.214 -4.020 1.00 4.04 H new ATOM 0 HA GLU A 63 9.741 -0.426 -6.562 1.00 4.68 H new ATOM 0 HB2 GLU A 63 10.642 -0.832 -3.783 1.00 5.11 H new ATOM 0 HB3 GLU A 63 11.856 -1.334 -4.944 1.00 5.11 H new ATOM 0 HG2 GLU A 63 11.946 0.832 -5.975 1.00 5.73 H new ATOM 0 HG3 GLU A 63 10.406 1.321 -5.295 1.00 5.73 H new ATOM 993 N LYS A 64 10.151 -3.590 -5.647 1.00 4.35 N ATOM 994 CA LYS A 64 10.501 -4.932 -6.193 1.00 4.71 C ATOM 995 C LYS A 64 9.495 -5.326 -7.287 1.00 4.54 C ATOM 996 O LYS A 64 9.823 -6.042 -8.212 1.00 5.00 O ATOM 997 CB LYS A 64 10.460 -5.968 -5.065 1.00 4.74 C ATOM 998 CG LYS A 64 11.470 -7.082 -5.353 1.00 5.62 C ATOM 999 CD LYS A 64 11.922 -7.717 -4.035 1.00 6.24 C ATOM 1000 CE LYS A 64 13.150 -6.974 -3.500 1.00 7.07 C ATOM 1001 NZ LYS A 64 14.311 -7.906 -3.432 1.00 7.79 N ATOM 0 H LYS A 64 9.840 -3.589 -4.676 1.00 4.35 H new ATOM 0 HA LYS A 64 11.503 -4.897 -6.621 1.00 4.71 H new ATOM 0 HB2 LYS A 64 10.691 -5.492 -4.112 1.00 4.74 H new ATOM 0 HB3 LYS A 64 9.457 -6.386 -4.978 1.00 4.74 H new ATOM 0 HG2 LYS A 64 11.020 -7.837 -5.997 1.00 5.62 H new ATOM 0 HG3 LYS A 64 12.330 -6.678 -5.888 1.00 5.62 H new ATOM 0 HD2 LYS A 64 11.114 -7.677 -3.305 1.00 6.24 H new ATOM 0 HD3 LYS A 64 12.160 -8.769 -4.190 1.00 6.24 H new ATOM 0 HE2 LYS A 64 13.387 -6.130 -4.147 1.00 7.07 H new ATOM 0 HE3 LYS A 64 12.939 -6.568 -2.511 1.00 7.07 H new ATOM 0 HZ1 LYS A 64 15.143 -7.398 -3.068 1.00 7.79 H new ATOM 0 HZ2 LYS A 64 14.084 -8.698 -2.797 1.00 7.79 H new ATOM 0 HZ3 LYS A 64 14.518 -8.273 -4.383 1.00 7.79 H new ATOM 1015 N PHE A 65 8.272 -4.860 -7.179 1.00 4.02 N ATOM 1016 CA PHE A 65 7.231 -5.195 -8.194 1.00 3.99 C ATOM 1017 C PHE A 65 7.459 -4.373 -9.471 1.00 4.72 C ATOM 1018 O PHE A 65 7.431 -4.901 -10.567 1.00 5.31 O ATOM 1019 CB PHE A 65 5.853 -4.862 -7.614 1.00 3.16 C ATOM 1020 CG PHE A 65 4.781 -5.622 -8.360 1.00 3.02 C ATOM 1021 CD1 PHE A 65 4.705 -7.018 -8.262 1.00 2.97 C ATOM 1022 CD2 PHE A 65 3.860 -4.926 -9.151 1.00 3.45 C ATOM 1023 CE1 PHE A 65 3.711 -7.714 -8.957 1.00 3.10 C ATOM 1024 CE2 PHE A 65 2.865 -5.622 -9.845 1.00 3.48 C ATOM 1025 CZ PHE A 65 2.790 -7.016 -9.749 1.00 3.19 C ATOM 0 H PHE A 65 7.952 -4.256 -6.422 1.00 4.02 H new ATOM 0 HA PHE A 65 7.289 -6.255 -8.441 1.00 3.99 H new ATOM 0 HB2 PHE A 65 5.823 -5.120 -6.555 1.00 3.16 H new ATOM 0 HB3 PHE A 65 5.668 -3.790 -7.687 1.00 3.16 H new ATOM 0 HD1 PHE A 65 5.414 -7.556 -7.650 1.00 2.97 H new ATOM 0 HD2 PHE A 65 3.918 -3.850 -9.226 1.00 3.45 H new ATOM 0 HE1 PHE A 65 3.653 -8.790 -8.883 1.00 3.10 H new ATOM 0 HE2 PHE A 65 2.155 -5.084 -10.455 1.00 3.48 H new ATOM 0 HZ PHE A 65 2.022 -7.554 -10.285 1.00 3.19 H new ATOM 1035 N LEU A 66 7.672 -3.085 -9.334 1.00 4.92 N ATOM 1036 CA LEU A 66 7.890 -2.221 -10.538 1.00 5.86 C ATOM 1037 C LEU A 66 9.330 -2.375 -11.046 1.00 6.61 C ATOM 1038 O LEU A 66 9.550 -2.691 -12.199 1.00 7.33 O ATOM 1039 CB LEU A 66 7.627 -0.755 -10.170 1.00 6.18 C ATOM 1040 CG LEU A 66 7.421 0.066 -11.446 1.00 7.14 C ATOM 1041 CD1 LEU A 66 5.970 -0.072 -11.918 1.00 7.61 C ATOM 1042 CD2 LEU A 66 7.726 1.539 -11.161 1.00 7.67 C ATOM 0 H LEU A 66 7.704 -2.595 -8.440 1.00 4.92 H new ATOM 0 HA LEU A 66 7.203 -2.529 -11.326 1.00 5.86 H new ATOM 0 HB2 LEU A 66 6.746 -0.682 -9.532 1.00 6.18 H new ATOM 0 HB3 LEU A 66 8.467 -0.356 -9.601 1.00 6.18 H new ATOM 0 HG LEU A 66 8.091 -0.301 -12.223 1.00 7.14 H new ATOM 0 HD11 LEU A 66 5.826 0.513 -12.826 1.00 7.61 H new ATOM 0 HD12 LEU A 66 5.752 -1.120 -12.123 1.00 7.61 H new ATOM 0 HD13 LEU A 66 5.298 0.293 -11.141 1.00 7.61 H new ATOM 0 HD21 LEU A 66 7.579 2.123 -12.069 1.00 7.67 H new ATOM 0 HD22 LEU A 66 7.057 1.905 -10.382 1.00 7.67 H new ATOM 0 HD23 LEU A 66 8.759 1.639 -10.828 1.00 7.67 H new