USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 6 THR OG1 : rot -25:sc= 0.305 USER MOD Single : A 10 HIS : no HD1:sc= -0.0837 K(o=-0.084,f=-0.99) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.66 K(o=-2.7,f=-5.2!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.251 K(o=-0.25,f=-3.5!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 120:sc= -0.888 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -155:sc= -0.0289 (180deg=-0.293) USER MOD Single : A 33 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.009) USER MOD Single : A 36 LYS NZ :NH3+ -164:sc= -0.0178 (180deg=-0.193) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -12.933 -0.103 -6.337 1.00 0.00 N ATOM 2 CA THR A 6 -11.657 -0.428 -7.026 1.00 0.00 C ATOM 3 C THR A 6 -10.475 0.264 -6.354 1.00 0.00 C ATOM 4 O THR A 6 -10.645 1.254 -5.643 1.00 0.00 O ATOM 5 CB THR A 6 -11.765 0.014 -8.487 1.00 0.00 C ATOM 6 OG1 THR A 6 -12.290 1.326 -8.576 1.00 0.00 O ATOM 7 CG2 THR A 6 -12.646 -0.890 -9.322 1.00 0.00 C ATOM 0 HA THR A 6 -11.484 -1.503 -6.969 1.00 0.00 H new ATOM 0 HB THR A 6 -10.749 -0.033 -8.879 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.827 1.518 -7.779 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.679 -0.520 -10.347 1.00 0.00 H new ATOM 0 HG22 THR A 6 -12.240 -1.902 -9.314 1.00 0.00 H new ATOM 0 HG23 THR A 6 -13.654 -0.900 -8.907 1.00 0.00 H new ATOM 15 N CYS A 7 -9.279 -0.265 -6.585 1.00 0.00 N ATOM 16 CA CYS A 7 -8.066 0.300 -6.005 1.00 0.00 C ATOM 17 C CYS A 7 -8.101 0.223 -4.485 1.00 0.00 C ATOM 18 O CYS A 7 -8.999 0.763 -3.840 1.00 0.00 O ATOM 19 CB CYS A 7 -7.882 1.751 -6.457 1.00 0.00 C ATOM 20 SG CYS A 7 -6.354 2.046 -7.405 1.00 0.00 S ATOM 0 H CYS A 7 -9.123 -1.085 -7.171 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.219 -0.288 -6.357 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.737 2.042 -7.067 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.883 2.397 -5.579 1.00 0.00 H new ATOM 25 N ILE A 8 -7.115 -0.463 -3.926 1.00 0.00 N ATOM 26 CA ILE A 8 -7.008 -0.639 -2.494 1.00 0.00 C ATOM 27 C ILE A 8 -6.412 0.600 -1.826 1.00 0.00 C ATOM 28 O ILE A 8 -5.903 1.498 -2.497 1.00 0.00 O ATOM 29 CB ILE A 8 -6.149 -1.887 -2.182 1.00 0.00 C ATOM 30 CG1 ILE A 8 -6.942 -2.870 -1.327 1.00 0.00 C ATOM 31 CG2 ILE A 8 -4.832 -1.516 -1.511 1.00 0.00 C ATOM 32 CD1 ILE A 8 -7.271 -4.158 -2.047 1.00 0.00 C ATOM 0 H ILE A 8 -6.369 -0.912 -4.457 1.00 0.00 H new ATOM 0 HA ILE A 8 -8.010 -0.783 -2.090 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.899 -2.367 -3.128 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.372 -3.100 -0.427 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.869 -2.395 -1.004 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.259 -2.421 -1.309 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.259 -0.863 -2.170 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.035 -0.998 -0.574 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.836 -4.812 -1.383 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.867 -3.938 -2.932 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.347 -4.654 -2.346 1.00 0.00 H new ATOM 44 N GLY A 9 -6.476 0.635 -0.499 1.00 0.00 N ATOM 45 CA GLY A 9 -5.937 1.759 0.242 1.00 0.00 C ATOM 46 C GLY A 9 -4.690 1.389 1.021 1.00 0.00 C ATOM 47 O GLY A 9 -3.751 2.181 1.117 1.00 0.00 O ATOM 0 H GLY A 9 -6.892 -0.097 0.077 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.704 2.569 -0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.694 2.135 0.930 1.00 0.00 H new ATOM 51 N HIS A 10 -4.679 0.180 1.576 1.00 0.00 N ATOM 52 CA HIS A 10 -3.538 -0.299 2.351 1.00 0.00 C ATOM 53 C HIS A 10 -3.801 -1.700 2.897 1.00 0.00 C ATOM 54 O HIS A 10 -4.928 -2.031 3.264 1.00 0.00 O ATOM 55 CB HIS A 10 -3.237 0.660 3.504 1.00 0.00 C ATOM 56 CG HIS A 10 -4.416 0.921 4.389 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.411 1.822 4.073 1.00 0.00 N ATOM 58 CD2 HIS A 10 -4.759 0.391 5.587 1.00 0.00 C ATOM 59 CE1 HIS A 10 -6.314 1.836 5.038 1.00 0.00 C ATOM 60 NE2 HIS A 10 -5.942 0.976 5.967 1.00 0.00 N ATOM 0 H HIS A 10 -5.448 -0.486 1.503 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.674 -0.341 1.688 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.426 0.249 4.105 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.883 1.607 3.095 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.205 -0.353 6.140 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.204 2.447 5.062 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.451 0.778 6.828 1.00 0.00 H new ATOM 69 N TYR A 11 -2.751 -2.515 2.952 1.00 0.00 N ATOM 70 CA TYR A 11 -2.865 -3.878 3.457 1.00 0.00 C ATOM 71 C TYR A 11 -3.814 -4.708 2.598 1.00 0.00 C ATOM 72 O TYR A 11 -4.896 -5.093 3.042 1.00 0.00 O ATOM 73 CB TYR A 11 -3.345 -3.868 4.911 1.00 0.00 C ATOM 74 CG TYR A 11 -2.289 -3.418 5.894 1.00 0.00 C ATOM 75 CD1 TYR A 11 -1.710 -2.158 5.793 1.00 0.00 C ATOM 76 CD2 TYR A 11 -1.871 -4.250 6.924 1.00 0.00 C ATOM 77 CE1 TYR A 11 -0.745 -1.742 6.690 1.00 0.00 C ATOM 78 CE2 TYR A 11 -0.905 -3.842 7.825 1.00 0.00 C ATOM 79 CZ TYR A 11 -0.345 -2.588 7.704 1.00 0.00 C ATOM 80 OH TYR A 11 0.616 -2.177 8.599 1.00 0.00 O ATOM 0 H TYR A 11 -1.812 -2.254 2.653 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.877 -4.336 3.411 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.211 -3.211 4.994 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.678 -4.870 5.182 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.020 -1.493 5.000 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.308 -5.233 7.023 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.306 -0.760 6.598 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.591 -4.502 8.620 1.00 0.00 H new ATOM 0 HH TYR A 11 0.782 -2.890 9.251 1.00 0.00 H new ATOM 90 N GLN A 12 -3.398 -4.987 1.367 1.00 0.00 N ATOM 91 CA GLN A 12 -4.209 -5.778 0.447 1.00 0.00 C ATOM 92 C GLN A 12 -3.769 -7.239 0.467 1.00 0.00 C ATOM 93 O GLN A 12 -2.607 -7.541 0.730 1.00 0.00 O ATOM 94 CB GLN A 12 -4.105 -5.216 -0.973 1.00 0.00 C ATOM 95 CG GLN A 12 -4.811 -6.064 -2.022 1.00 0.00 C ATOM 96 CD GLN A 12 -3.894 -7.092 -2.654 1.00 0.00 C ATOM 97 OE1 GLN A 12 -2.725 -7.210 -2.284 1.00 0.00 O ATOM 98 NE2 GLN A 12 -4.420 -7.844 -3.614 1.00 0.00 N ATOM 0 H GLN A 12 -2.505 -4.678 0.983 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.248 -5.723 0.771 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.526 -4.211 -0.988 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.053 -5.124 -1.241 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.659 -6.572 -1.563 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.212 -5.414 -2.799 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.393 -7.712 -3.889 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.851 -8.553 -4.076 1.00 0.00 H new ATOM 107 N LYS A 13 -4.705 -8.141 0.189 1.00 0.00 N ATOM 108 CA LYS A 13 -4.407 -9.569 0.180 1.00 0.00 C ATOM 109 C LYS A 13 -3.723 -9.974 -1.123 1.00 0.00 C ATOM 110 O LYS A 13 -4.357 -10.033 -2.177 1.00 0.00 O ATOM 111 CB LYS A 13 -5.691 -10.379 0.374 1.00 0.00 C ATOM 112 CG LYS A 13 -5.799 -11.029 1.743 1.00 0.00 C ATOM 113 CD LYS A 13 -5.978 -9.991 2.840 1.00 0.00 C ATOM 114 CE LYS A 13 -7.441 -9.828 3.219 1.00 0.00 C ATOM 115 NZ LYS A 13 -7.778 -10.566 4.467 1.00 0.00 N ATOM 0 H LYS A 13 -5.673 -7.910 -0.032 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.726 -9.780 1.005 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.550 -9.725 0.223 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.741 -11.153 -0.392 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.642 -11.720 1.753 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.902 -11.617 1.940 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.404 -10.286 3.719 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.579 -9.034 2.505 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.666 -8.770 3.351 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.069 -10.188 2.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.784 -10.429 4.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.588 -11.580 4.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.197 -10.206 5.251 1.00 0.00 H new ATOM 129 N CYS A 14 -2.426 -10.252 -1.041 1.00 0.00 N ATOM 130 CA CYS A 14 -1.653 -10.652 -2.211 1.00 0.00 C ATOM 131 C CYS A 14 -1.339 -12.144 -2.170 1.00 0.00 C ATOM 132 O CYS A 14 -0.317 -12.588 -2.695 1.00 0.00 O ATOM 133 CB CYS A 14 -0.355 -9.846 -2.291 1.00 0.00 C ATOM 134 SG CYS A 14 0.120 -9.361 -3.981 1.00 0.00 S ATOM 0 H CYS A 14 -1.888 -10.208 -0.176 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.252 -10.450 -3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.461 -8.947 -1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.452 -10.434 -1.853 1.00 0.00 H new ATOM 139 N VAL A 15 -2.222 -12.914 -1.543 1.00 0.00 N ATOM 140 CA VAL A 15 -2.038 -14.356 -1.433 1.00 0.00 C ATOM 141 C VAL A 15 -3.067 -15.107 -2.271 1.00 0.00 C ATOM 142 O VAL A 15 -2.715 -15.950 -3.096 1.00 0.00 O ATOM 143 CB VAL A 15 -2.143 -14.826 0.030 1.00 0.00 C ATOM 144 CG1 VAL A 15 -1.739 -16.287 0.153 1.00 0.00 C ATOM 145 CG2 VAL A 15 -1.287 -13.951 0.935 1.00 0.00 C ATOM 0 H VAL A 15 -3.073 -12.563 -1.103 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.038 -14.576 -1.807 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.181 -14.732 0.348 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.820 -16.600 1.194 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.398 -16.900 -0.463 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.710 -16.409 -0.184 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.374 -14.298 1.965 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.246 -14.010 0.619 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.628 -12.918 0.870 1.00 0.00 H new ATOM 155 N ASN A 16 -4.341 -14.794 -2.054 1.00 0.00 N ATOM 156 CA ASN A 16 -5.423 -15.439 -2.790 1.00 0.00 C ATOM 157 C ASN A 16 -6.217 -14.417 -3.596 1.00 0.00 C ATOM 158 O ASN A 16 -7.419 -14.576 -3.808 1.00 0.00 O ATOM 159 CB ASN A 16 -6.352 -16.178 -1.826 1.00 0.00 C ATOM 160 CG ASN A 16 -6.794 -15.307 -0.667 1.00 0.00 C ATOM 161 OD1 ASN A 16 -6.890 -14.086 -0.794 1.00 0.00 O ATOM 162 ND2 ASN A 16 -7.065 -15.932 0.473 1.00 0.00 N ATOM 0 H ASN A 16 -4.649 -14.098 -1.375 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.982 -16.157 -3.482 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.230 -16.529 -2.369 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.842 -17.061 -1.440 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.366 -15.398 1.288 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.972 -16.946 0.533 1.00 0.00 H new ATOM 169 N ALA A 17 -5.537 -13.366 -4.045 1.00 0.00 N ATOM 170 CA ALA A 17 -6.179 -12.318 -4.829 1.00 0.00 C ATOM 171 C ALA A 17 -5.182 -11.644 -5.764 1.00 0.00 C ATOM 172 O ALA A 17 -4.035 -12.077 -5.883 1.00 0.00 O ATOM 173 CB ALA A 17 -6.822 -11.290 -3.909 1.00 0.00 C ATOM 0 H ALA A 17 -4.542 -13.218 -3.879 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.955 -12.779 -5.440 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.298 -10.513 -4.508 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.571 -11.778 -3.286 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.058 -10.842 -3.274 1.00 0.00 H new ATOM 179 N ASP A 18 -5.624 -10.579 -6.425 1.00 0.00 N ATOM 180 CA ASP A 18 -4.769 -9.844 -7.349 1.00 0.00 C ATOM 181 C ASP A 18 -5.297 -8.431 -7.575 1.00 0.00 C ATOM 182 O ASP A 18 -5.143 -7.865 -8.656 1.00 0.00 O ATOM 183 CB ASP A 18 -4.672 -10.584 -8.685 1.00 0.00 C ATOM 184 CG ASP A 18 -3.327 -10.390 -9.357 1.00 0.00 C ATOM 185 OD1 ASP A 18 -2.733 -9.302 -9.194 1.00 0.00 O ATOM 186 OD2 ASP A 18 -2.867 -11.324 -10.046 1.00 0.00 O ATOM 0 H ASP A 18 -6.569 -10.206 -6.338 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.775 -9.774 -6.906 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.843 -11.648 -8.521 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.461 -10.233 -9.350 1.00 0.00 H new ATOM 191 N LYS A 19 -5.922 -7.868 -6.545 1.00 0.00 N ATOM 192 CA LYS A 19 -6.473 -6.520 -6.630 1.00 0.00 C ATOM 193 C LYS A 19 -5.361 -5.486 -6.789 1.00 0.00 C ATOM 194 O LYS A 19 -4.256 -5.667 -6.276 1.00 0.00 O ATOM 195 CB LYS A 19 -7.304 -6.207 -5.384 1.00 0.00 C ATOM 196 CG LYS A 19 -8.542 -7.078 -5.245 1.00 0.00 C ATOM 197 CD LYS A 19 -8.581 -7.785 -3.898 1.00 0.00 C ATOM 198 CE LYS A 19 -9.958 -8.361 -3.611 1.00 0.00 C ATOM 199 NZ LYS A 19 -9.877 -9.704 -2.973 1.00 0.00 N ATOM 0 H LYS A 19 -6.059 -8.324 -5.643 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.117 -6.472 -7.508 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.680 -6.333 -4.500 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.607 -5.160 -5.413 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.435 -6.463 -5.360 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.559 -7.818 -6.045 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.841 -8.585 -3.884 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.307 -7.084 -3.110 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.507 -7.682 -2.959 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.522 -8.434 -4.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.837 -10.062 -2.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.376 -10.359 -3.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.361 -9.630 -2.073 1.00 0.00 H new ATOM 213 N PRO A 20 -5.641 -4.381 -7.502 1.00 0.00 N ATOM 214 CA PRO A 20 -4.658 -3.316 -7.724 1.00 0.00 C ATOM 215 C PRO A 20 -4.380 -2.514 -6.457 1.00 0.00 C ATOM 216 O PRO A 20 -5.303 -2.107 -5.752 1.00 0.00 O ATOM 217 CB PRO A 20 -5.326 -2.433 -8.780 1.00 0.00 C ATOM 218 CG PRO A 20 -6.786 -2.655 -8.589 1.00 0.00 C ATOM 219 CD PRO A 20 -6.935 -4.085 -8.148 1.00 0.00 C ATOM 0 HA PRO A 20 -3.689 -3.711 -8.030 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.064 -1.384 -8.643 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.011 -2.711 -9.786 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.190 -1.972 -7.841 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.332 -2.473 -9.515 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.767 -4.207 -7.455 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.124 -4.748 -8.992 1.00 0.00 H new ATOM 227 N CYS A 21 -3.101 -2.290 -6.175 1.00 0.00 N ATOM 228 CA CYS A 21 -2.701 -1.536 -4.993 1.00 0.00 C ATOM 229 C CYS A 21 -2.472 -0.067 -5.336 1.00 0.00 C ATOM 230 O CYS A 21 -1.428 0.300 -5.874 1.00 0.00 O ATOM 231 CB CYS A 21 -1.430 -2.133 -4.385 1.00 0.00 C ATOM 232 SG CYS A 21 -1.376 -2.066 -2.565 1.00 0.00 S ATOM 0 H CYS A 21 -2.324 -2.620 -6.748 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.508 -1.599 -4.263 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.341 -3.172 -4.703 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.565 -1.603 -4.784 1.00 0.00 H new ATOM 237 N CYS A 22 -3.458 0.768 -5.023 1.00 0.00 N ATOM 238 CA CYS A 22 -3.365 2.198 -5.299 1.00 0.00 C ATOM 239 C CYS A 22 -2.252 2.840 -4.476 1.00 0.00 C ATOM 240 O CYS A 22 -1.723 2.230 -3.547 1.00 0.00 O ATOM 241 CB CYS A 22 -4.701 2.882 -5.001 1.00 0.00 C ATOM 242 SG CYS A 22 -5.497 3.626 -6.462 1.00 0.00 S ATOM 0 H CYS A 22 -4.330 0.480 -4.579 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.128 2.326 -6.355 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.381 2.152 -4.562 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.541 3.658 -4.253 1.00 0.00 H new ATOM 247 N SER A 23 -1.903 4.074 -4.825 1.00 0.00 N ATOM 248 CA SER A 23 -0.854 4.800 -4.120 1.00 0.00 C ATOM 249 C SER A 23 -1.391 6.106 -3.542 1.00 0.00 C ATOM 250 O SER A 23 -2.459 6.576 -3.935 1.00 0.00 O ATOM 251 CB SER A 23 0.317 5.089 -5.059 1.00 0.00 C ATOM 252 OG SER A 23 0.864 3.888 -5.577 1.00 0.00 O ATOM 0 H SER A 23 -2.332 4.592 -5.592 1.00 0.00 H new ATOM 0 HA SER A 23 -0.505 4.175 -3.298 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.019 5.723 -5.880 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.088 5.642 -4.524 1.00 0.00 H new ATOM 0 HG SER A 23 0.794 3.891 -6.554 1.00 0.00 H new ATOM 258 N LYS A 24 -0.645 6.687 -2.610 1.00 0.00 N ATOM 259 CA LYS A 24 -1.046 7.939 -1.980 1.00 0.00 C ATOM 260 C LYS A 24 0.145 8.879 -1.831 1.00 0.00 C ATOM 261 O LYS A 24 1.091 8.588 -1.098 1.00 0.00 O ATOM 262 CB LYS A 24 -1.673 7.667 -0.610 1.00 0.00 C ATOM 263 CG LYS A 24 -2.948 6.842 -0.678 1.00 0.00 C ATOM 264 CD LYS A 24 -4.186 7.726 -0.668 1.00 0.00 C ATOM 265 CE LYS A 24 -4.900 7.679 0.674 1.00 0.00 C ATOM 266 NZ LYS A 24 -6.201 6.960 0.586 1.00 0.00 N ATOM 0 H LYS A 24 0.241 6.311 -2.274 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.786 8.419 -2.621 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.947 7.148 0.016 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.891 8.618 -0.124 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.941 6.234 -1.583 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.983 6.155 0.168 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.901 8.754 -0.893 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.869 7.405 -1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.262 7.186 1.408 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.070 8.695 1.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.656 6.950 1.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.820 7.444 -0.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.037 5.983 0.270 1.00 0.00 H new ATOM 280 N THR A 25 0.091 10.009 -2.529 1.00 0.00 N ATOM 281 CA THR A 25 1.165 10.993 -2.476 1.00 0.00 C ATOM 282 C THR A 25 0.852 12.082 -1.455 1.00 0.00 C ATOM 283 O THR A 25 -0.312 12.363 -1.171 1.00 0.00 O ATOM 284 CB THR A 25 1.385 11.620 -3.854 1.00 0.00 C ATOM 285 OG1 THR A 25 0.416 12.622 -4.109 1.00 0.00 O ATOM 286 CG2 THR A 25 1.316 10.619 -4.989 1.00 0.00 C ATOM 0 H THR A 25 -0.686 10.266 -3.138 1.00 0.00 H new ATOM 0 HA THR A 25 2.077 10.480 -2.170 1.00 0.00 H new ATOM 0 HB THR A 25 2.391 12.039 -3.821 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.574 13.012 -4.994 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.481 11.132 -5.937 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.084 9.858 -4.850 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.334 10.146 -4.998 1.00 0.00 H new ATOM 294 N VAL A 26 1.897 12.693 -0.908 1.00 0.00 N ATOM 295 CA VAL A 26 1.732 13.751 0.080 1.00 0.00 C ATOM 296 C VAL A 26 1.001 13.238 1.317 1.00 0.00 C ATOM 297 O VAL A 26 -0.198 12.967 1.273 1.00 0.00 O ATOM 298 CB VAL A 26 0.954 14.945 -0.503 1.00 0.00 C ATOM 299 CG1 VAL A 26 0.948 16.111 0.474 1.00 0.00 C ATOM 300 CG2 VAL A 26 1.543 15.363 -1.842 1.00 0.00 C ATOM 0 H VAL A 26 2.867 12.473 -1.133 1.00 0.00 H new ATOM 0 HA VAL A 26 2.732 14.080 0.362 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.078 14.636 -0.667 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.393 16.944 0.043 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.474 15.803 1.406 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.973 16.423 0.675 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.981 16.208 -2.239 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.585 15.652 -1.707 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.486 14.529 -2.541 1.00 0.00 H new ATOM 310 N ARG A 27 1.733 13.108 2.418 1.00 0.00 N ATOM 311 CA ARG A 27 1.154 12.628 3.667 1.00 0.00 C ATOM 312 C ARG A 27 1.906 13.194 4.869 1.00 0.00 C ATOM 313 O ARG A 27 2.743 14.084 4.726 1.00 0.00 O ATOM 314 CB ARG A 27 1.178 11.098 3.709 1.00 0.00 C ATOM 315 CG ARG A 27 -0.115 10.483 4.221 1.00 0.00 C ATOM 316 CD ARG A 27 0.150 9.341 5.191 1.00 0.00 C ATOM 317 NE ARG A 27 -0.275 9.669 6.549 1.00 0.00 N ATOM 318 CZ ARG A 27 -1.541 9.636 6.958 1.00 0.00 C ATOM 319 NH1 ARG A 27 -2.509 9.289 6.118 1.00 0.00 N ATOM 320 NH2 ARG A 27 -1.841 9.948 8.211 1.00 0.00 N ATOM 0 H ARG A 27 2.728 13.328 2.471 1.00 0.00 H new ATOM 0 HA ARG A 27 0.120 12.970 3.715 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.379 10.718 2.707 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.002 10.773 4.345 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.712 11.249 4.716 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.702 10.116 3.379 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.375 8.448 4.852 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.214 9.104 5.191 1.00 0.00 H new ATOM 0 HE ARG A 27 0.441 9.939 7.224 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.284 9.046 5.153 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.477 9.266 6.437 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.102 10.213 8.862 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.811 9.923 8.525 1.00 0.00 H new ATOM 334 N TYR A 28 1.599 12.672 6.052 1.00 0.00 N ATOM 335 CA TYR A 28 2.245 13.124 7.278 1.00 0.00 C ATOM 336 C TYR A 28 1.966 14.604 7.526 1.00 0.00 C ATOM 337 O TYR A 28 2.797 15.317 8.088 1.00 0.00 O ATOM 338 CB TYR A 28 3.754 12.877 7.206 1.00 0.00 C ATOM 339 CG TYR A 28 4.214 11.698 8.033 1.00 0.00 C ATOM 340 CD1 TYR A 28 3.642 10.442 7.867 1.00 0.00 C ATOM 341 CD2 TYR A 28 5.220 11.839 8.982 1.00 0.00 C ATOM 342 CE1 TYR A 28 4.057 9.363 8.622 1.00 0.00 C ATOM 343 CE2 TYR A 28 5.641 10.765 9.740 1.00 0.00 C ATOM 344 CZ TYR A 28 5.058 9.529 9.557 1.00 0.00 C ATOM 345 OH TYR A 28 5.475 8.456 10.310 1.00 0.00 O ATOM 0 H TYR A 28 0.907 11.935 6.187 1.00 0.00 H new ATOM 0 HA TYR A 28 1.833 12.553 8.110 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.038 12.714 6.166 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.277 13.772 7.542 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.859 10.308 7.135 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.680 12.805 9.129 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.601 8.394 8.481 1.00 0.00 H new ATOM 0 HE2 TYR A 28 6.424 10.892 10.473 1.00 0.00 H new ATOM 0 HH TYR A 28 6.187 8.741 10.920 1.00 0.00 H new ATOM 355 N GLY A 29 0.791 15.058 7.103 1.00 0.00 N ATOM 356 CA GLY A 29 0.423 16.449 7.289 1.00 0.00 C ATOM 357 C GLY A 29 0.709 17.295 6.063 1.00 0.00 C ATOM 358 O GLY A 29 1.247 18.396 6.172 1.00 0.00 O ATOM 0 H GLY A 29 0.087 14.487 6.635 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.638 16.512 7.530 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.968 16.855 8.141 1.00 0.00 H new ATOM 362 N ASP A 30 0.348 16.777 4.893 1.00 0.00 N ATOM 363 CA ASP A 30 0.569 17.492 3.642 1.00 0.00 C ATOM 364 C ASP A 30 2.054 17.761 3.424 1.00 0.00 C ATOM 365 O ASP A 30 2.431 18.768 2.824 1.00 0.00 O ATOM 366 CB ASP A 30 -0.207 18.810 3.639 1.00 0.00 C ATOM 367 CG ASP A 30 -1.695 18.605 3.437 1.00 0.00 C ATOM 368 OD1 ASP A 30 -2.389 18.281 4.423 1.00 0.00 O ATOM 369 OD2 ASP A 30 -2.167 18.768 2.291 1.00 0.00 O ATOM 0 H ASP A 30 -0.098 15.866 4.786 1.00 0.00 H new ATOM 0 HA ASP A 30 0.209 16.865 2.826 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.040 19.329 4.583 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.179 19.454 2.848 1.00 0.00 H new ATOM 374 N SER A 31 2.892 16.855 3.916 1.00 0.00 N ATOM 375 CA SER A 31 4.337 16.994 3.775 1.00 0.00 C ATOM 376 C SER A 31 4.774 16.704 2.342 1.00 0.00 C ATOM 377 O SER A 31 3.953 16.373 1.487 1.00 0.00 O ATOM 378 CB SER A 31 5.057 16.054 4.744 1.00 0.00 C ATOM 379 OG SER A 31 6.105 16.726 5.423 1.00 0.00 O ATOM 0 H SER A 31 2.596 16.017 4.416 1.00 0.00 H new ATOM 0 HA SER A 31 4.604 18.023 4.014 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.345 15.658 5.468 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.461 15.202 4.197 1.00 0.00 H new ATOM 0 HG SER A 31 6.548 16.104 6.037 1.00 0.00 H new ATOM 385 N LYS A 32 6.073 16.831 2.089 1.00 0.00 N ATOM 386 CA LYS A 32 6.619 16.582 0.760 1.00 0.00 C ATOM 387 C LYS A 32 7.111 15.143 0.634 1.00 0.00 C ATOM 388 O LYS A 32 8.224 14.894 0.171 1.00 0.00 O ATOM 389 CB LYS A 32 7.765 17.554 0.468 1.00 0.00 C ATOM 390 CG LYS A 32 7.303 18.886 -0.101 1.00 0.00 C ATOM 391 CD LYS A 32 8.479 19.742 -0.539 1.00 0.00 C ATOM 392 CE LYS A 32 8.181 20.473 -1.839 1.00 0.00 C ATOM 393 NZ LYS A 32 8.049 19.533 -2.986 1.00 0.00 N ATOM 0 H LYS A 32 6.766 17.104 2.786 1.00 0.00 H new ATOM 0 HA LYS A 32 5.824 16.739 0.031 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.321 17.735 1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.455 17.088 -0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.643 18.711 -0.950 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.721 19.421 0.649 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.714 20.466 0.241 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.360 19.114 -0.667 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.260 21.046 -1.731 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.978 21.187 -2.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.269 20.033 -3.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.710 18.740 -2.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.076 19.169 -3.026 1.00 0.00 H new ATOM 407 N ASN A 33 6.273 14.199 1.049 1.00 0.00 N ATOM 408 CA ASN A 33 6.623 12.785 0.983 1.00 0.00 C ATOM 409 C ASN A 33 5.512 11.980 0.316 1.00 0.00 C ATOM 410 O ASN A 33 4.328 12.224 0.550 1.00 0.00 O ATOM 411 CB ASN A 33 6.893 12.238 2.387 1.00 0.00 C ATOM 412 CG ASN A 33 8.369 12.243 2.733 1.00 0.00 C ATOM 413 OD1 ASN A 33 8.784 12.838 3.727 1.00 0.00 O ATOM 414 ND2 ASN A 33 9.172 11.577 1.911 1.00 0.00 N ATOM 0 H ASN A 33 5.348 14.387 1.434 1.00 0.00 H new ATOM 0 HA ASN A 33 7.528 12.688 0.383 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.349 12.836 3.118 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.509 11.220 2.458 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.175 11.545 2.093 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.786 11.097 1.098 1.00 0.00 H new ATOM 421 N VAL A 34 5.903 11.018 -0.514 1.00 0.00 N ATOM 422 CA VAL A 34 4.942 10.175 -1.216 1.00 0.00 C ATOM 423 C VAL A 34 4.921 8.767 -0.632 1.00 0.00 C ATOM 424 O VAL A 34 5.963 8.128 -0.490 1.00 0.00 O ATOM 425 CB VAL A 34 5.261 10.091 -2.719 1.00 0.00 C ATOM 426 CG1 VAL A 34 4.150 9.365 -3.463 1.00 0.00 C ATOM 427 CG2 VAL A 34 5.479 11.481 -3.299 1.00 0.00 C ATOM 0 H VAL A 34 6.879 10.803 -0.717 1.00 0.00 H new ATOM 0 HA VAL A 34 3.962 10.635 -1.087 1.00 0.00 H new ATOM 0 HB VAL A 34 6.182 9.522 -2.843 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.394 9.316 -4.524 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.047 8.355 -3.067 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.212 9.904 -3.331 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.703 11.400 -4.363 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.577 12.078 -3.163 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.313 11.962 -2.788 1.00 0.00 H new ATOM 437 N ARG A 35 3.727 8.289 -0.295 1.00 0.00 N ATOM 438 CA ARG A 35 3.573 6.955 0.274 1.00 0.00 C ATOM 439 C ARG A 35 3.212 5.939 -0.804 1.00 0.00 C ATOM 440 O ARG A 35 2.187 6.066 -1.475 1.00 0.00 O ATOM 441 CB ARG A 35 2.499 6.962 1.363 1.00 0.00 C ATOM 442 CG ARG A 35 2.307 5.613 2.036 1.00 0.00 C ATOM 443 CD ARG A 35 2.246 5.746 3.550 1.00 0.00 C ATOM 444 NE ARG A 35 1.314 4.791 4.146 1.00 0.00 N ATOM 445 CZ ARG A 35 1.331 4.441 5.430 1.00 0.00 C ATOM 446 NH1 ARG A 35 2.229 4.962 6.257 1.00 0.00 N ATOM 447 NH2 ARG A 35 0.445 3.567 5.889 1.00 0.00 N ATOM 0 H ARG A 35 2.854 8.805 -0.406 1.00 0.00 H new ATOM 0 HA ARG A 35 4.527 6.666 0.715 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.764 7.701 2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.552 7.279 0.926 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.388 5.152 1.673 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.126 4.949 1.761 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.241 5.591 3.968 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.944 6.760 3.813 1.00 0.00 H new ATOM 0 HE ARG A 35 0.609 4.368 3.542 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.912 5.635 5.910 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.236 4.689 7.240 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.248 3.164 5.258 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.457 3.298 6.873 1.00 0.00 H new ATOM 461 N LYS A 36 4.061 4.928 -0.964 1.00 0.00 N ATOM 462 CA LYS A 36 3.833 3.886 -1.958 1.00 0.00 C ATOM 463 C LYS A 36 3.372 2.596 -1.288 1.00 0.00 C ATOM 464 O LYS A 36 3.433 2.466 -0.067 1.00 0.00 O ATOM 465 CB LYS A 36 5.113 3.634 -2.760 1.00 0.00 C ATOM 466 CG LYS A 36 4.873 3.034 -4.138 1.00 0.00 C ATOM 467 CD LYS A 36 3.841 3.828 -4.926 1.00 0.00 C ATOM 468 CE LYS A 36 3.839 3.436 -6.394 1.00 0.00 C ATOM 469 NZ LYS A 36 5.065 3.907 -7.096 1.00 0.00 N ATOM 0 H LYS A 36 4.914 4.809 -0.417 1.00 0.00 H new ATOM 0 HA LYS A 36 3.049 4.222 -2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.649 4.576 -2.874 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.760 2.966 -2.192 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.812 3.007 -4.692 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.536 2.003 -4.032 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.851 3.661 -4.502 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.052 4.893 -4.833 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.765 2.352 -6.480 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.958 3.855 -6.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.913 3.867 -8.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.272 4.887 -6.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.867 3.297 -6.840 1.00 0.00 H new ATOM 483 N PHE A 37 2.906 1.646 -2.092 1.00 0.00 N ATOM 484 CA PHE A 37 2.434 0.369 -1.568 1.00 0.00 C ATOM 485 C PHE A 37 2.836 -0.781 -2.486 1.00 0.00 C ATOM 486 O PHE A 37 2.567 -0.754 -3.687 1.00 0.00 O ATOM 487 CB PHE A 37 0.914 0.394 -1.399 1.00 0.00 C ATOM 488 CG PHE A 37 0.463 1.029 -0.115 1.00 0.00 C ATOM 489 CD1 PHE A 37 0.317 2.404 -0.021 1.00 0.00 C ATOM 490 CD2 PHE A 37 0.185 0.252 0.996 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.098 2.991 1.159 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.231 0.832 2.180 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.372 2.204 2.261 1.00 0.00 C ATOM 0 H PHE A 37 2.845 1.736 -3.106 1.00 0.00 H new ATOM 0 HA PHE A 37 2.899 0.211 -0.595 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.472 0.934 -2.237 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.535 -0.627 -1.443 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.530 3.024 -0.880 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.294 -0.821 0.937 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.208 4.064 1.220 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.445 0.214 3.039 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.696 2.661 3.185 1.00 0.00 H new ATOM 503 N ILE A 38 3.479 -1.793 -1.911 1.00 0.00 N ATOM 504 CA ILE A 38 3.916 -2.956 -2.676 1.00 0.00 C ATOM 505 C ILE A 38 3.423 -4.250 -2.036 1.00 0.00 C ATOM 506 O ILE A 38 3.078 -4.277 -0.856 1.00 0.00 O ATOM 507 CB ILE A 38 5.453 -3.006 -2.796 1.00 0.00 C ATOM 508 CG1 ILE A 38 6.103 -3.036 -1.412 1.00 0.00 C ATOM 509 CG2 ILE A 38 5.959 -1.813 -3.594 1.00 0.00 C ATOM 510 CD1 ILE A 38 6.102 -4.404 -0.766 1.00 0.00 C ATOM 0 H ILE A 38 3.709 -1.831 -0.918 1.00 0.00 H new ATOM 0 HA ILE A 38 3.486 -2.860 -3.673 1.00 0.00 H new ATOM 0 HB ILE A 38 5.727 -3.920 -3.322 1.00 0.00 H new ATOM 0 HG12 ILE A 38 7.132 -2.685 -1.496 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.580 -2.336 -0.760 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.045 -1.861 -3.671 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.523 -1.832 -4.593 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.671 -0.890 -3.090 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.579 -4.345 0.212 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.075 -4.750 -0.648 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.651 -5.104 -1.396 1.00 0.00 H new ATOM 522 N CYS A 39 3.392 -5.320 -2.824 1.00 0.00 N ATOM 523 CA CYS A 39 2.940 -6.618 -2.332 1.00 0.00 C ATOM 524 C CYS A 39 4.055 -7.327 -1.571 1.00 0.00 C ATOM 525 O CYS A 39 4.983 -7.870 -2.171 1.00 0.00 O ATOM 526 CB CYS A 39 2.461 -7.491 -3.494 1.00 0.00 C ATOM 527 SG CYS A 39 0.665 -7.414 -3.791 1.00 0.00 S ATOM 0 H CYS A 39 3.674 -5.315 -3.804 1.00 0.00 H new ATOM 0 HA CYS A 39 2.107 -6.451 -1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.982 -7.187 -4.402 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.742 -8.526 -3.297 1.00 0.00 H new ATOM 532 N ASP A 40 3.958 -7.318 -0.245 1.00 0.00 N ATOM 533 CA ASP A 40 4.958 -7.959 0.600 1.00 0.00 C ATOM 534 C ASP A 40 4.593 -9.413 0.870 1.00 0.00 C ATOM 535 O ASP A 40 3.749 -9.706 1.717 1.00 0.00 O ATOM 536 CB ASP A 40 5.100 -7.202 1.923 1.00 0.00 C ATOM 537 CG ASP A 40 6.538 -7.131 2.396 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.402 -6.690 1.608 1.00 0.00 O ATOM 539 OD2 ASP A 40 6.802 -7.517 3.554 1.00 0.00 O ATOM 0 H ASP A 40 3.196 -6.873 0.267 1.00 0.00 H new ATOM 0 HA ASP A 40 5.911 -7.936 0.072 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.709 -6.191 1.804 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.493 -7.691 2.685 1.00 0.00 H new ATOM 544 N ARG A 41 5.241 -10.322 0.149 1.00 0.00 N ATOM 545 CA ARG A 41 4.991 -11.747 0.316 1.00 0.00 C ATOM 546 C ARG A 41 6.230 -12.455 0.841 1.00 0.00 C ATOM 547 O ARG A 41 6.990 -13.057 0.081 1.00 0.00 O ATOM 548 CB ARG A 41 4.554 -12.379 -1.000 1.00 0.00 C ATOM 549 CG ARG A 41 5.428 -11.995 -2.183 1.00 0.00 C ATOM 550 CD ARG A 41 5.588 -13.153 -3.154 1.00 0.00 C ATOM 551 NE ARG A 41 6.903 -13.159 -3.789 1.00 0.00 N ATOM 552 CZ ARG A 41 7.234 -12.383 -4.817 1.00 0.00 C ATOM 553 NH1 ARG A 41 6.351 -11.535 -5.330 1.00 0.00 N ATOM 554 NH2 ARG A 41 8.453 -12.454 -5.337 1.00 0.00 N ATOM 0 H ARG A 41 5.943 -10.096 -0.556 1.00 0.00 H new ATOM 0 HA ARG A 41 4.187 -11.860 1.043 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.561 -13.464 -0.892 1.00 0.00 H new ATOM 0 HB3 ARG A 41 3.525 -12.086 -1.210 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.988 -11.143 -2.701 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.408 -11.680 -1.826 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.437 -14.094 -2.624 1.00 0.00 H new ATOM 0 HD3 ARG A 41 4.816 -13.092 -3.921 1.00 0.00 H new ATOM 0 HE ARG A 41 7.610 -13.796 -3.422 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.412 -11.476 -4.936 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.611 -10.943 -6.118 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.136 -13.104 -4.948 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.707 -11.859 -6.125 1.00 0.00 H new ATOM 568 N ASP A 42 6.421 -12.375 2.146 1.00 0.00 N ATOM 569 CA ASP A 42 7.565 -13.004 2.797 1.00 0.00 C ATOM 570 C ASP A 42 7.216 -13.430 4.219 1.00 0.00 C ATOM 571 O ASP A 42 7.506 -14.554 4.630 1.00 0.00 O ATOM 572 CB ASP A 42 8.756 -12.044 2.819 1.00 0.00 C ATOM 573 CG ASP A 42 10.080 -12.762 2.640 1.00 0.00 C ATOM 574 OD1 ASP A 42 10.122 -13.746 1.871 1.00 0.00 O ATOM 575 OD2 ASP A 42 11.074 -12.339 3.267 1.00 0.00 O ATOM 0 H ASP A 42 5.797 -11.879 2.782 1.00 0.00 H new ATOM 0 HA ASP A 42 7.833 -13.893 2.226 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.637 -11.304 2.028 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.765 -11.502 3.764 1.00 0.00 H new ATOM 580 N GLY A 43 6.589 -12.526 4.965 1.00 0.00 N ATOM 581 CA GLY A 43 6.210 -12.828 6.333 1.00 0.00 C ATOM 582 C GLY A 43 4.708 -12.810 6.538 1.00 0.00 C ATOM 583 O GLY A 43 4.180 -13.554 7.364 1.00 0.00 O ATOM 0 H GLY A 43 6.337 -11.590 4.647 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.599 -13.809 6.606 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.673 -12.104 7.003 1.00 0.00 H new ATOM 587 N GLU A 44 4.019 -11.959 5.785 1.00 0.00 N ATOM 588 CA GLU A 44 2.568 -11.847 5.890 1.00 0.00 C ATOM 589 C GLU A 44 1.892 -12.279 4.593 1.00 0.00 C ATOM 590 O GLU A 44 1.178 -13.282 4.558 1.00 0.00 O ATOM 591 CB GLU A 44 2.171 -10.410 6.233 1.00 0.00 C ATOM 592 CG GLU A 44 2.591 -9.979 7.628 1.00 0.00 C ATOM 593 CD GLU A 44 1.521 -10.248 8.668 1.00 0.00 C ATOM 594 OE1 GLU A 44 0.372 -9.803 8.467 1.00 0.00 O ATOM 595 OE2 GLU A 44 1.833 -10.904 9.684 1.00 0.00 O ATOM 0 H GLU A 44 4.441 -11.337 5.096 1.00 0.00 H new ATOM 0 HA GLU A 44 2.234 -12.510 6.689 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.618 -9.735 5.503 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.090 -10.309 6.141 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.504 -10.505 7.907 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.826 -8.915 7.620 1.00 0.00 H new ATOM 602 N GLY A 45 2.121 -11.517 3.528 1.00 0.00 N ATOM 603 CA GLY A 45 1.525 -11.838 2.244 1.00 0.00 C ATOM 604 C GLY A 45 0.448 -10.851 1.843 1.00 0.00 C ATOM 605 O GLY A 45 -0.615 -11.243 1.360 1.00 0.00 O ATOM 0 H GLY A 45 2.709 -10.683 3.531 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.302 -11.854 1.480 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.098 -12.840 2.285 1.00 0.00 H new ATOM 609 N VAL A 46 0.721 -9.565 2.042 1.00 0.00 N ATOM 610 CA VAL A 46 -0.235 -8.521 1.698 1.00 0.00 C ATOM 611 C VAL A 46 0.468 -7.283 1.150 1.00 0.00 C ATOM 612 O VAL A 46 1.696 -7.201 1.155 1.00 0.00 O ATOM 613 CB VAL A 46 -1.086 -8.109 2.916 1.00 0.00 C ATOM 614 CG1 VAL A 46 -2.128 -9.172 3.227 1.00 0.00 C ATOM 615 CG2 VAL A 46 -0.200 -7.847 4.125 1.00 0.00 C ATOM 0 H VAL A 46 1.596 -9.222 2.439 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.886 -8.938 0.930 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.609 -7.184 2.672 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -2.718 -8.862 4.090 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.784 -9.301 2.366 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -1.630 -10.116 3.448 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.819 -7.558 4.974 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.355 -8.752 4.372 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.500 -7.043 3.896 1.00 0.00 H new ATOM 625 N CYS A 47 -0.321 -6.321 0.684 1.00 0.00 N ATOM 626 CA CYS A 47 0.222 -5.084 0.138 1.00 0.00 C ATOM 627 C CYS A 47 0.366 -4.037 1.235 1.00 0.00 C ATOM 628 O CYS A 47 -0.624 -3.463 1.691 1.00 0.00 O ATOM 629 CB CYS A 47 -0.678 -4.554 -0.979 1.00 0.00 C ATOM 630 SG CYS A 47 0.126 -3.340 -2.075 1.00 0.00 S ATOM 0 H CYS A 47 -1.340 -6.375 0.674 1.00 0.00 H new ATOM 0 HA CYS A 47 1.208 -5.294 -0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.026 -5.395 -1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.560 -4.095 -0.532 1.00 0.00 H new ATOM 635 N VAL A 48 1.603 -3.799 1.659 1.00 0.00 N ATOM 636 CA VAL A 48 1.882 -2.826 2.710 1.00 0.00 C ATOM 637 C VAL A 48 2.644 -1.622 2.161 1.00 0.00 C ATOM 638 O VAL A 48 3.216 -1.683 1.073 1.00 0.00 O ATOM 639 CB VAL A 48 2.699 -3.458 3.853 1.00 0.00 C ATOM 640 CG1 VAL A 48 1.807 -4.315 4.737 1.00 0.00 C ATOM 641 CG2 VAL A 48 3.854 -4.277 3.296 1.00 0.00 C ATOM 0 H VAL A 48 2.430 -4.268 1.290 1.00 0.00 H new ATOM 0 HA VAL A 48 0.919 -2.494 3.098 1.00 0.00 H new ATOM 0 HB VAL A 48 3.114 -2.656 4.464 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.402 -4.753 5.539 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.019 -3.697 5.166 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.360 -5.110 4.141 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.419 -4.715 4.119 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.463 -5.072 2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.508 -3.632 2.710 1.00 0.00 H new ATOM 651 N PRO A 49 2.661 -0.506 2.911 1.00 0.00 N ATOM 652 CA PRO A 49 3.357 0.716 2.495 1.00 0.00 C ATOM 653 C PRO A 49 4.796 0.452 2.068 1.00 0.00 C ATOM 654 O PRO A 49 5.416 -0.516 2.507 1.00 0.00 O ATOM 655 CB PRO A 49 3.327 1.586 3.752 1.00 0.00 C ATOM 656 CG PRO A 49 2.120 1.129 4.495 1.00 0.00 C ATOM 657 CD PRO A 49 2.002 -0.345 4.223 1.00 0.00 C ATOM 0 HA PRO A 49 2.884 1.176 1.627 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.231 1.456 4.346 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.261 2.644 3.500 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.222 1.322 5.563 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.230 1.661 4.159 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.494 -0.936 4.995 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.961 -0.665 4.191 1.00 0.00 H new ATOM 665 N PHE A 50 5.321 1.321 1.211 1.00 0.00 N ATOM 666 CA PHE A 50 6.688 1.186 0.722 1.00 0.00 C ATOM 667 C PHE A 50 7.201 2.514 0.173 1.00 0.00 C ATOM 668 O PHE A 50 6.582 3.561 0.372 1.00 0.00 O ATOM 669 CB PHE A 50 6.761 0.108 -0.360 1.00 0.00 C ATOM 670 CG PHE A 50 7.880 -0.873 -0.154 1.00 0.00 C ATOM 671 CD1 PHE A 50 7.868 -1.740 0.925 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.943 -0.926 -1.041 1.00 0.00 C ATOM 673 CE1 PHE A 50 8.896 -2.644 1.117 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.974 -1.827 -0.854 1.00 0.00 C ATOM 675 CZ PHE A 50 9.951 -2.687 0.226 1.00 0.00 C ATOM 0 H PHE A 50 4.819 2.128 0.840 1.00 0.00 H new ATOM 0 HA PHE A 50 7.321 0.891 1.559 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.815 -0.433 -0.387 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.883 0.587 -1.331 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.046 -1.710 1.625 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.966 -0.256 -1.888 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.874 -3.316 1.962 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.797 -1.858 -1.552 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.756 -3.392 0.374 1.00 0.00 H new ATOM 685 N ASP A 51 8.334 2.466 -0.520 1.00 0.00 N ATOM 686 CA ASP A 51 8.928 3.665 -1.098 1.00 0.00 C ATOM 687 C ASP A 51 9.608 3.347 -2.427 1.00 0.00 C ATOM 688 O ASP A 51 10.595 3.984 -2.798 1.00 0.00 O ATOM 689 CB ASP A 51 9.939 4.277 -0.126 1.00 0.00 C ATOM 690 CG ASP A 51 9.330 5.375 0.724 1.00 0.00 C ATOM 691 OD1 ASP A 51 9.030 6.455 0.173 1.00 0.00 O ATOM 692 OD2 ASP A 51 9.154 5.155 1.940 1.00 0.00 O ATOM 0 H ASP A 51 8.859 1.609 -0.695 1.00 0.00 H new ATOM 0 HA ASP A 51 8.131 4.385 -1.282 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.334 3.496 0.523 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.781 4.681 -0.688 1.00 0.00 H new ATOM 697 N GLY A 52 9.074 2.360 -3.138 1.00 0.00 N ATOM 698 CA GLY A 52 9.642 1.976 -4.418 1.00 0.00 C ATOM 699 C GLY A 52 10.797 1.005 -4.272 1.00 0.00 C ATOM 700 O GLY A 52 11.692 0.964 -5.116 1.00 0.00 O ATOM 0 H GLY A 52 8.258 1.819 -2.851 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.866 1.523 -5.035 1.00 0.00 H new ATOM 0 HA3 GLY A 52 9.985 2.868 -4.942 1.00 0.00 H new