USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 391 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 25 TYR OH : rot -65:sc= 1.01 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -166:sc= 1.38 (180deg=1.01) USER MOD Set 2.1: A 22 ASN : amide:sc= -0.266 K(o=-0.27,f=-2.8) USER MOD Set 2.2: A 23 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 5 ASN : amide:sc= -0.634 K(o=-0.16,f=-3.3!) USER MOD Set 3.2: A 13 THR OG1 : rot -30:sc= 0.472 USER MOD Single : A 1 ARG N :NH3+ 163:sc= 1.29 (180deg=1.13) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -3.5! C(o=-3.5!,f=-4.8!) USER MOD Single : A 7 GLN : amide:sc= 0.866 K(o=0.87,f=-1.4) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 167:sc= 1.29 (180deg=1.04) USER MOD Single : A 16 SER OG : rot 180:sc= -0.0748 USER MOD Single : A 26 LYS NZ :NH3+ 142:sc= 0.532 (180deg=-2.42!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -29:sc= 0.908 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HE2:sc= 1.02 K(o=1,f=-3.5!) USER MOD Single : A 56 GLN : amide:sc= -0.327 K(o=-0.33,f=-2) USER MOD Single : A 57 SER OG : rot 18:sc= 0.761 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 0.292 K(o=0.29,f=-9.3!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.739 4.923 12.100 1.00 0.60 N ATOM 2 CA ARG A 1 -3.326 5.829 11.017 1.00 0.55 C ATOM 3 C ARG A 1 -4.438 5.896 9.976 1.00 0.53 C ATOM 4 O ARG A 1 -5.457 5.226 10.146 1.00 0.75 O ATOM 5 CB ARG A 1 -1.982 5.384 10.419 1.00 0.92 C ATOM 6 CG ARG A 1 -0.821 5.909 11.281 1.00 1.98 C ATOM 7 CD ARG A 1 0.146 6.815 10.500 1.00 1.24 C ATOM 8 NE ARG A 1 1.444 6.146 10.354 1.00 1.18 N ATOM 9 CZ ARG A 1 2.670 6.651 10.559 1.00 2.16 C ATOM 10 NH1 ARG A 1 2.849 7.914 10.963 1.00 3.18 N ATOM 11 NH2 ARG A 1 3.724 5.872 10.334 1.00 2.31 N ATOM 0 H1 ARG A 1 -2.905 4.643 12.655 1.00 0.60 H new ATOM 0 H2 ARG A 1 -4.420 5.409 12.718 1.00 0.60 H new ATOM 0 H3 ARG A 1 -4.184 4.076 11.693 1.00 0.60 H new ATOM 0 HA ARG A 1 -3.168 6.834 11.409 1.00 0.55 H new ATOM 0 HB2 ARG A 1 -1.942 4.296 10.364 1.00 0.92 H new ATOM 0 HB3 ARG A 1 -1.887 5.758 9.400 1.00 0.92 H new ATOM 0 HG2 ARG A 1 -1.226 6.464 12.127 1.00 1.98 H new ATOM 0 HG3 ARG A 1 -0.268 5.063 11.690 1.00 1.98 H new ATOM 0 HD2 ARG A 1 -0.268 7.044 9.518 1.00 1.24 H new ATOM 0 HD3 ARG A 1 0.272 7.764 11.022 1.00 1.24 H new ATOM 0 HE ARG A 1 1.410 5.170 10.058 1.00 1.18 H new ATOM 0 HH11 ARG A 1 2.042 8.518 11.123 1.00 3.18 H new ATOM 0 HH12 ARG A 1 3.792 8.273 11.111 1.00 3.18 H new ATOM 0 HH21 ARG A 1 3.590 4.913 10.013 1.00 2.31 H new ATOM 0 HH22 ARG A 1 4.666 6.233 10.483 1.00 2.31 H new ATOM 25 N ILE A 2 -4.246 6.728 8.952 1.00 0.44 N ATOM 26 CA ILE A 2 -5.105 6.862 7.789 1.00 0.47 C ATOM 27 C ILE A 2 -4.184 6.682 6.587 1.00 0.54 C ATOM 28 O ILE A 2 -2.998 6.984 6.696 1.00 0.63 O ATOM 29 CB ILE A 2 -5.796 8.242 7.821 1.00 0.61 C ATOM 30 CG1 ILE A 2 -6.860 8.314 8.934 1.00 0.80 C ATOM 31 CG2 ILE A 2 -6.459 8.574 6.476 1.00 0.70 C ATOM 32 CD1 ILE A 2 -6.317 8.906 10.241 1.00 1.71 C ATOM 0 H ILE A 2 -3.444 7.357 8.916 1.00 0.44 H new ATOM 0 HA ILE A 2 -5.909 6.127 7.753 1.00 0.47 H new ATOM 0 HB ILE A 2 -5.014 8.974 8.023 1.00 0.61 H new ATOM 0 HG12 ILE A 2 -7.699 8.917 8.589 1.00 0.80 H new ATOM 0 HG13 ILE A 2 -7.245 7.313 9.127 1.00 0.80 H new ATOM 0 HG21 ILE A 2 -6.935 9.553 6.537 1.00 0.70 H new ATOM 0 HG22 ILE A 2 -5.703 8.586 5.691 1.00 0.70 H new ATOM 0 HG23 ILE A 2 -7.210 7.819 6.244 1.00 0.70 H new ATOM 0 HD11 ILE A 2 -7.112 8.931 10.987 1.00 1.71 H new ATOM 0 HD12 ILE A 2 -5.496 8.289 10.606 1.00 1.71 H new ATOM 0 HD13 ILE A 2 -5.957 9.919 10.060 1.00 1.71 H new ATOM 44 N CYS A 3 -4.702 6.158 5.475 1.00 0.69 N ATOM 45 CA CYS A 3 -3.936 5.956 4.250 1.00 0.84 C ATOM 46 C CYS A 3 -4.901 5.854 3.080 1.00 0.71 C ATOM 47 O CYS A 3 -6.119 5.821 3.282 1.00 0.78 O ATOM 48 CB CYS A 3 -3.067 4.697 4.359 1.00 0.99 C ATOM 49 SG CYS A 3 -1.424 5.036 5.023 1.00 1.69 S ATOM 0 H CYS A 3 -5.675 5.860 5.402 1.00 0.69 H new ATOM 0 HA CYS A 3 -3.267 6.801 4.091 1.00 0.84 H new ATOM 0 HB2 CYS A 3 -3.568 3.969 4.997 1.00 0.99 H new ATOM 0 HB3 CYS A 3 -2.969 4.243 3.373 1.00 0.99 H new ATOM 54 N TYR A 4 -4.372 5.794 1.854 1.00 0.59 N ATOM 55 CA TYR A 4 -5.202 5.515 0.701 1.00 0.57 C ATOM 56 C TYR A 4 -5.307 4.016 0.487 1.00 0.54 C ATOM 57 O TYR A 4 -4.381 3.269 0.807 1.00 0.59 O ATOM 58 CB TYR A 4 -4.779 6.274 -0.552 1.00 0.82 C ATOM 59 CG TYR A 4 -4.583 7.765 -0.337 1.00 0.73 C ATOM 60 CD1 TYR A 4 -3.333 8.260 0.068 1.00 1.87 C ATOM 61 CD2 TYR A 4 -5.642 8.665 -0.565 1.00 2.14 C ATOM 62 CE1 TYR A 4 -3.133 9.646 0.184 1.00 2.13 C ATOM 63 CE2 TYR A 4 -5.446 10.049 -0.431 1.00 2.01 C ATOM 64 CZ TYR A 4 -4.192 10.541 -0.043 1.00 1.05 C ATOM 65 OH TYR A 4 -3.973 11.886 0.010 1.00 1.31 O ATOM 0 H TYR A 4 -3.383 5.934 1.646 1.00 0.59 H new ATOM 0 HA TYR A 4 -6.201 5.895 0.914 1.00 0.57 H new ATOM 0 HB2 TYR A 4 -3.849 5.846 -0.926 1.00 0.82 H new ATOM 0 HB3 TYR A 4 -5.532 6.125 -1.326 1.00 0.82 H new ATOM 0 HD1 TYR A 4 -2.527 7.577 0.290 1.00 1.87 H new ATOM 0 HD2 TYR A 4 -6.614 8.287 -0.846 1.00 2.14 H new ATOM 0 HE1 TYR A 4 -2.158 10.026 0.450 1.00 2.13 H new ATOM 0 HE2 TYR A 4 -6.259 10.732 -0.626 1.00 2.01 H new ATOM 0 HH TYR A 4 -4.811 12.361 -0.172 1.00 1.31 H new ATOM 75 N ASN A 5 -6.455 3.583 -0.040 1.00 0.54 N ATOM 76 CA ASN A 5 -6.741 2.178 -0.323 1.00 0.59 C ATOM 77 C ASN A 5 -7.235 2.014 -1.760 1.00 0.63 C ATOM 78 O ASN A 5 -7.732 0.956 -2.132 1.00 0.98 O ATOM 79 CB ASN A 5 -7.772 1.653 0.684 1.00 0.63 C ATOM 80 CG ASN A 5 -9.136 2.317 0.514 1.00 0.76 C ATOM 81 OD1 ASN A 5 -9.232 3.530 0.342 1.00 1.84 O ATOM 82 ND2 ASN A 5 -10.206 1.533 0.575 1.00 1.80 N ATOM 0 H ASN A 5 -7.222 4.209 -0.285 1.00 0.54 H new ATOM 0 HA ASN A 5 -5.827 1.593 -0.220 1.00 0.59 H new ATOM 0 HB2 ASN A 5 -7.878 0.575 0.564 1.00 0.63 H new ATOM 0 HB3 ASN A 5 -7.409 1.827 1.697 1.00 0.63 H new ATOM 0 HD21 ASN A 5 -11.139 1.935 0.478 1.00 1.80 H new ATOM 0 HD22 ASN A 5 -10.095 0.529 0.719 1.00 1.80 H new ATOM 89 N HIS A 6 -7.097 3.070 -2.565 1.00 0.60 N ATOM 90 CA HIS A 6 -7.520 3.086 -3.948 1.00 0.62 C ATOM 91 C HIS A 6 -6.617 2.208 -4.826 1.00 0.62 C ATOM 92 O HIS A 6 -5.419 2.087 -4.561 1.00 0.75 O ATOM 93 CB HIS A 6 -7.617 4.546 -4.404 1.00 0.74 C ATOM 94 CG HIS A 6 -6.451 5.467 -4.072 1.00 0.91 C ATOM 95 ND1 HIS A 6 -6.494 6.636 -3.320 1.00 2.47 N ATOM 96 CD2 HIS A 6 -5.221 5.423 -4.657 1.00 1.16 C ATOM 97 CE1 HIS A 6 -5.318 7.286 -3.506 1.00 1.91 C ATOM 98 NE2 HIS A 6 -4.535 6.556 -4.302 1.00 0.69 N ATOM 0 H HIS A 6 -6.679 3.949 -2.259 1.00 0.60 H new ATOM 0 HA HIS A 6 -8.509 2.639 -4.053 1.00 0.62 H new ATOM 0 HB2 HIS A 6 -7.752 4.552 -5.486 1.00 0.74 H new ATOM 0 HB3 HIS A 6 -8.519 4.975 -3.968 1.00 0.74 H new ATOM 0 HD1 HIS A 6 -7.269 6.948 -2.735 1.00 2.47 H new ATOM 0 HD2 HIS A 6 -4.850 4.632 -5.291 1.00 1.16 H new ATOM 0 HE1 HIS A 6 -5.057 8.243 -3.078 1.00 1.91 H new ATOM 107 N GLN A 7 -7.195 1.614 -5.871 1.00 0.63 N ATOM 108 CA GLN A 7 -6.559 0.688 -6.805 1.00 0.66 C ATOM 109 C GLN A 7 -6.545 1.348 -8.195 1.00 0.67 C ATOM 110 O GLN A 7 -6.944 2.502 -8.344 1.00 1.01 O ATOM 111 CB GLN A 7 -7.343 -0.647 -6.806 1.00 1.15 C ATOM 112 CG GLN A 7 -6.541 -1.878 -6.333 1.00 2.28 C ATOM 113 CD GLN A 7 -7.405 -3.142 -6.304 1.00 2.45 C ATOM 114 OE1 GLN A 7 -8.628 -3.050 -6.349 1.00 2.69 O ATOM 115 NE2 GLN A 7 -6.816 -4.336 -6.239 1.00 3.44 N ATOM 0 H GLN A 7 -8.176 1.777 -6.100 1.00 0.63 H new ATOM 0 HA GLN A 7 -5.532 0.467 -6.514 1.00 0.66 H new ATOM 0 HB2 GLN A 7 -8.219 -0.536 -6.167 1.00 1.15 H new ATOM 0 HB3 GLN A 7 -7.707 -0.836 -7.816 1.00 1.15 H new ATOM 0 HG2 GLN A 7 -5.690 -2.034 -6.996 1.00 2.28 H new ATOM 0 HG3 GLN A 7 -6.139 -1.689 -5.338 1.00 2.28 H new ATOM 0 HE21 GLN A 7 -5.799 -4.402 -6.202 1.00 3.44 H new ATOM 0 HE22 GLN A 7 -7.383 -5.184 -6.226 1.00 3.44 H new ATOM 197 N THR A 13 -9.660 7.221 -3.026 1.00 0.74 N ATOM 198 CA THR A 13 -10.291 7.309 -1.721 1.00 0.86 C ATOM 199 C THR A 13 -9.282 6.978 -0.616 1.00 0.73 C ATOM 200 O THR A 13 -8.171 6.523 -0.913 1.00 0.79 O ATOM 201 CB THR A 13 -11.467 6.325 -1.721 1.00 1.11 C ATOM 202 OG1 THR A 13 -11.040 5.104 -2.297 1.00 1.17 O ATOM 203 CG2 THR A 13 -12.628 6.883 -2.554 1.00 1.41 C ATOM 0 HA THR A 13 -10.650 8.320 -1.526 1.00 0.86 H new ATOM 0 HB THR A 13 -11.803 6.170 -0.696 1.00 1.11 H new ATOM 0 HG1 THR A 13 -10.341 5.282 -2.960 1.00 1.17 H new ATOM 0 HG21 THR A 13 -13.456 6.174 -2.545 1.00 1.41 H new ATOM 0 HG22 THR A 13 -12.958 7.831 -2.129 1.00 1.41 H new ATOM 0 HG23 THR A 13 -12.297 7.041 -3.580 1.00 1.41 H new ATOM 211 N THR A 14 -9.685 7.246 0.635 1.00 0.67 N ATOM 212 CA THR A 14 -8.925 7.028 1.858 1.00 0.66 C ATOM 213 C THR A 14 -9.673 6.071 2.780 1.00 0.65 C ATOM 214 O THR A 14 -10.906 5.986 2.733 1.00 0.76 O ATOM 215 CB THR A 14 -8.708 8.360 2.592 1.00 0.75 C ATOM 216 OG1 THR A 14 -9.913 9.096 2.623 1.00 0.82 O ATOM 217 CG2 THR A 14 -7.630 9.211 1.927 1.00 0.81 C ATOM 0 H THR A 14 -10.605 7.644 0.822 1.00 0.67 H new ATOM 0 HA THR A 14 -7.960 6.597 1.589 1.00 0.66 H new ATOM 0 HB THR A 14 -8.381 8.120 3.604 1.00 0.75 H new ATOM 0 HG1 THR A 14 -9.767 9.943 3.094 1.00 0.82 H new ATOM 0 HG21 THR A 14 -7.510 10.143 2.479 1.00 0.81 H new ATOM 0 HG22 THR A 14 -6.686 8.666 1.925 1.00 0.81 H new ATOM 0 HG23 THR A 14 -7.923 9.432 0.901 1.00 0.81 H new ATOM 225 N LYS A 15 -8.945 5.389 3.669 1.00 0.61 N ATOM 226 CA LYS A 15 -9.500 4.655 4.791 1.00 0.60 C ATOM 227 C LYS A 15 -8.544 4.781 5.981 1.00 0.61 C ATOM 228 O LYS A 15 -7.429 5.284 5.842 1.00 0.70 O ATOM 229 CB LYS A 15 -9.694 3.175 4.413 1.00 0.65 C ATOM 230 CG LYS A 15 -10.910 2.851 3.530 1.00 1.67 C ATOM 231 CD LYS A 15 -12.235 2.645 4.287 1.00 2.63 C ATOM 232 CE LYS A 15 -12.919 3.901 4.857 1.00 4.45 C ATOM 233 NZ LYS A 15 -13.133 4.955 3.841 1.00 5.82 N ATOM 0 H LYS A 15 -7.928 5.336 3.620 1.00 0.61 H new ATOM 0 HA LYS A 15 -10.473 5.067 5.058 1.00 0.60 H new ATOM 0 HB2 LYS A 15 -8.796 2.833 3.898 1.00 0.65 H new ATOM 0 HB3 LYS A 15 -9.774 2.595 5.332 1.00 0.65 H new ATOM 0 HG2 LYS A 15 -11.043 3.660 2.812 1.00 1.67 H new ATOM 0 HG3 LYS A 15 -10.693 1.949 2.958 1.00 1.67 H new ATOM 0 HD2 LYS A 15 -12.937 2.154 3.613 1.00 2.63 H new ATOM 0 HD3 LYS A 15 -12.050 1.957 5.112 1.00 2.63 H new ATOM 0 HE2 LYS A 15 -13.880 3.620 5.289 1.00 4.45 H new ATOM 0 HE3 LYS A 15 -12.311 4.303 5.667 1.00 4.45 H new ATOM 0 HZ1 LYS A 15 -13.783 5.674 4.218 1.00 5.82 H new ATOM 0 HZ2 LYS A 15 -12.223 5.400 3.606 1.00 5.82 H new ATOM 0 HZ3 LYS A 15 -13.544 4.533 2.984 1.00 5.82 H new ATOM 247 N SER A 16 -8.995 4.289 7.140 1.00 0.54 N ATOM 248 CA SER A 16 -8.126 4.073 8.282 1.00 0.42 C ATOM 249 C SER A 16 -7.084 3.009 7.936 1.00 0.79 C ATOM 250 O SER A 16 -7.181 2.318 6.922 1.00 1.33 O ATOM 251 CB SER A 16 -8.962 3.674 9.511 1.00 0.65 C ATOM 252 OG SER A 16 -8.162 3.525 10.668 1.00 0.90 O ATOM 0 H SER A 16 -9.969 4.033 7.304 1.00 0.54 H new ATOM 0 HA SER A 16 -7.599 4.995 8.528 1.00 0.42 H new ATOM 0 HB2 SER A 16 -9.725 4.431 9.692 1.00 0.65 H new ATOM 0 HB3 SER A 16 -9.483 2.739 9.307 1.00 0.65 H new ATOM 0 HG SER A 16 -8.728 3.273 11.427 1.00 0.90 H new ATOM 258 N CYS A 17 -6.080 2.914 8.800 1.00 0.70 N ATOM 259 CA CYS A 17 -5.029 1.919 8.766 1.00 1.11 C ATOM 260 C CYS A 17 -4.561 1.675 10.196 1.00 0.83 C ATOM 261 O CYS A 17 -3.999 2.576 10.826 1.00 0.88 O ATOM 262 CB CYS A 17 -3.880 2.385 7.882 1.00 1.63 C ATOM 263 SG CYS A 17 -2.378 1.399 8.068 1.00 2.75 S ATOM 0 H CYS A 17 -5.977 3.564 9.580 1.00 0.70 H new ATOM 0 HA CYS A 17 -5.404 0.988 8.340 1.00 1.11 H new ATOM 0 HB2 CYS A 17 -4.198 2.353 6.840 1.00 1.63 H new ATOM 0 HB3 CYS A 17 -3.653 3.425 8.114 1.00 1.63 H new ATOM 268 N GLU A 20 -4.868 0.494 10.724 1.00 0.86 N ATOM 269 CA GLU A 20 -4.483 0.026 12.035 1.00 0.87 C ATOM 270 C GLU A 20 -2.960 0.032 12.209 1.00 0.67 C ATOM 271 O GLU A 20 -2.471 0.693 13.127 1.00 0.73 O ATOM 272 CB GLU A 20 -5.150 -1.337 12.316 1.00 1.34 C ATOM 273 CG GLU A 20 -5.524 -2.204 11.100 1.00 2.05 C ATOM 274 CD GLU A 20 -6.895 -1.860 10.517 1.00 3.61 C ATOM 275 OE1 GLU A 20 -6.926 -0.885 9.735 1.00 4.86 O ATOM 276 OE2 GLU A 20 -7.876 -2.527 10.907 1.00 4.10 O ATOM 0 H GLU A 20 -5.423 -0.194 10.214 1.00 0.86 H new ATOM 0 HA GLU A 20 -4.849 0.716 12.795 1.00 0.87 H new ATOM 0 HB2 GLU A 20 -4.479 -1.917 12.950 1.00 1.34 H new ATOM 0 HB3 GLU A 20 -6.057 -1.156 12.893 1.00 1.34 H new ATOM 0 HG2 GLU A 20 -4.766 -2.081 10.327 1.00 2.05 H new ATOM 0 HG3 GLU A 20 -5.513 -3.254 11.393 1.00 2.05 H new ATOM 283 N GLU A 21 -2.206 -0.663 11.350 1.00 0.54 N ATOM 284 CA GLU A 21 -0.752 -0.638 11.398 1.00 0.45 C ATOM 285 C GLU A 21 -0.203 0.790 11.310 1.00 0.43 C ATOM 286 O GLU A 21 -0.855 1.742 10.883 1.00 0.45 O ATOM 287 CB GLU A 21 -0.134 -1.487 10.273 1.00 0.48 C ATOM 288 CG GLU A 21 -0.222 -3.007 10.480 1.00 0.79 C ATOM 289 CD GLU A 21 -1.625 -3.579 10.352 1.00 2.35 C ATOM 290 OE1 GLU A 21 -2.491 -2.851 9.824 1.00 3.66 O ATOM 291 OE2 GLU A 21 -1.798 -4.740 10.772 1.00 3.24 O ATOM 0 H GLU A 21 -2.589 -1.252 10.610 1.00 0.54 H new ATOM 0 HA GLU A 21 -0.471 -1.064 12.361 1.00 0.45 H new ATOM 0 HB2 GLU A 21 -0.628 -1.234 9.335 1.00 0.48 H new ATOM 0 HB3 GLU A 21 0.915 -1.211 10.165 1.00 0.48 H new ATOM 0 HG2 GLU A 21 0.425 -3.498 9.753 1.00 0.79 H new ATOM 0 HG3 GLU A 21 0.167 -3.250 11.469 1.00 0.79 H new ATOM 298 N ASN A 22 1.067 0.920 11.686 1.00 0.55 N ATOM 299 CA ASN A 22 1.808 2.161 11.551 1.00 0.64 C ATOM 300 C ASN A 22 2.072 2.498 10.075 1.00 0.52 C ATOM 301 O ASN A 22 2.212 3.673 9.730 1.00 0.61 O ATOM 302 CB ASN A 22 3.123 2.018 12.325 1.00 0.96 C ATOM 303 CG ASN A 22 3.982 3.272 12.218 1.00 1.44 C ATOM 304 OD1 ASN A 22 4.703 3.455 11.243 1.00 2.74 O ATOM 305 ND2 ASN A 22 3.899 4.167 13.198 1.00 2.37 N ATOM 0 H ASN A 22 1.610 0.159 12.095 1.00 0.55 H new ATOM 0 HA ASN A 22 1.222 2.984 11.960 1.00 0.64 H new ATOM 0 HB2 ASN A 22 2.907 1.814 13.374 1.00 0.96 H new ATOM 0 HB3 ASN A 22 3.679 1.163 11.942 1.00 0.96 H new ATOM 0 HD21 ASN A 22 4.442 5.029 13.149 1.00 2.37 H new ATOM 0 HD22 ASN A 22 3.292 3.992 13.999 1.00 2.37 H new ATOM 312 N SER A 23 2.264 1.475 9.244 1.00 0.43 N ATOM 313 CA SER A 23 2.786 1.576 7.895 1.00 0.40 C ATOM 314 C SER A 23 1.666 1.356 6.891 1.00 0.41 C ATOM 315 O SER A 23 0.579 0.903 7.252 1.00 0.46 O ATOM 316 CB SER A 23 3.876 0.514 7.729 1.00 0.46 C ATOM 317 OG SER A 23 4.808 0.621 8.790 1.00 1.58 O ATOM 0 H SER A 23 2.049 0.514 9.510 1.00 0.43 H new ATOM 0 HA SER A 23 3.206 2.566 7.719 1.00 0.40 H new ATOM 0 HB2 SER A 23 3.431 -0.481 7.722 1.00 0.46 H new ATOM 0 HB3 SER A 23 4.382 0.644 6.772 1.00 0.46 H new ATOM 0 HG SER A 23 5.504 -0.060 8.684 1.00 1.58 H new ATOM 323 N CYS A 24 1.968 1.596 5.618 1.00 0.46 N ATOM 324 CA CYS A 24 1.068 1.348 4.511 1.00 0.50 C ATOM 325 C CYS A 24 1.903 0.890 3.333 1.00 0.46 C ATOM 326 O CYS A 24 3.120 1.106 3.326 1.00 0.52 O ATOM 327 CB CYS A 24 0.278 2.618 4.190 1.00 0.62 C ATOM 328 SG CYS A 24 -0.737 3.176 5.568 1.00 1.05 S ATOM 0 H CYS A 24 2.868 1.977 5.328 1.00 0.46 H new ATOM 0 HA CYS A 24 0.341 0.574 4.758 1.00 0.50 H new ATOM 0 HB2 CYS A 24 0.972 3.411 3.911 1.00 0.62 H new ATOM 0 HB3 CYS A 24 -0.360 2.435 3.326 1.00 0.62 H new ATOM 333 N TYR A 25 1.255 0.257 2.351 1.00 0.46 N ATOM 334 CA TYR A 25 1.914 -0.286 1.180 1.00 0.47 C ATOM 335 C TYR A 25 1.243 0.171 -0.106 1.00 0.34 C ATOM 336 O TYR A 25 0.097 0.636 -0.119 1.00 0.34 O ATOM 337 CB TYR A 25 2.023 -1.813 1.267 1.00 0.58 C ATOM 338 CG TYR A 25 0.761 -2.575 0.896 1.00 0.58 C ATOM 339 CD1 TYR A 25 0.462 -2.816 -0.456 1.00 1.95 C ATOM 340 CD2 TYR A 25 -0.106 -3.047 1.896 1.00 1.92 C ATOM 341 CE1 TYR A 25 -0.755 -3.416 -0.809 1.00 2.08 C ATOM 342 CE2 TYR A 25 -1.261 -3.768 1.540 1.00 1.89 C ATOM 343 CZ TYR A 25 -1.613 -3.903 0.187 1.00 0.90 C ATOM 344 OH TYR A 25 -2.799 -4.461 -0.182 1.00 1.23 O ATOM 0 H TYR A 25 0.246 0.110 2.356 1.00 0.46 H new ATOM 0 HA TYR A 25 2.930 0.109 1.156 1.00 0.47 H new ATOM 0 HB2 TYR A 25 2.831 -2.141 0.614 1.00 0.58 H new ATOM 0 HB3 TYR A 25 2.306 -2.084 2.284 1.00 0.58 H new ATOM 0 HD1 TYR A 25 1.170 -2.539 -1.223 1.00 1.95 H new ATOM 0 HD2 TYR A 25 0.114 -2.857 2.936 1.00 1.92 H new ATOM 0 HE1 TYR A 25 -1.032 -3.503 -1.849 1.00 2.08 H new ATOM 0 HE2 TYR A 25 -1.876 -4.217 2.306 1.00 1.89 H new ATOM 0 HH TYR A 25 -3.366 -3.779 -0.599 1.00 1.23 H new ATOM 354 N LYS A 26 2.006 -0.011 -1.184 1.00 0.36 N ATOM 355 CA LYS A 26 1.688 0.261 -2.567 1.00 0.31 C ATOM 356 C LYS A 26 2.174 -0.974 -3.347 1.00 0.27 C ATOM 357 O LYS A 26 3.345 -1.316 -3.220 1.00 0.33 O ATOM 358 CB LYS A 26 2.435 1.562 -2.926 1.00 0.65 C ATOM 359 CG LYS A 26 1.874 2.315 -4.134 1.00 1.05 C ATOM 360 CD LYS A 26 2.378 1.706 -5.447 1.00 1.54 C ATOM 361 CE LYS A 26 1.378 1.925 -6.582 1.00 1.83 C ATOM 362 NZ LYS A 26 0.181 1.084 -6.401 1.00 3.99 N ATOM 0 H LYS A 26 2.949 -0.389 -1.091 1.00 0.36 H new ATOM 0 HA LYS A 26 0.632 0.413 -2.792 1.00 0.31 H new ATOM 0 HB2 LYS A 26 2.415 2.226 -2.061 1.00 0.65 H new ATOM 0 HB3 LYS A 26 3.480 1.322 -3.119 1.00 0.65 H new ATOM 0 HG2 LYS A 26 0.785 2.286 -4.111 1.00 1.05 H new ATOM 0 HG3 LYS A 26 2.166 3.364 -4.080 1.00 1.05 H new ATOM 0 HD2 LYS A 26 3.336 2.152 -5.713 1.00 1.54 H new ATOM 0 HD3 LYS A 26 2.550 0.638 -5.312 1.00 1.54 H new ATOM 0 HE2 LYS A 26 1.087 2.975 -6.618 1.00 1.83 H new ATOM 0 HE3 LYS A 26 1.849 1.692 -7.537 1.00 1.83 H new ATOM 0 HZ1 LYS A 26 -0.664 1.615 -6.693 1.00 3.99 H new ATOM 0 HZ2 LYS A 26 0.268 0.226 -6.982 1.00 3.99 H new ATOM 0 HZ3 LYS A 26 0.093 0.816 -5.400 1.00 3.99 H new ATOM 376 N LYS A 27 1.301 -1.658 -4.103 1.00 0.35 N ATOM 377 CA LYS A 27 1.615 -2.825 -4.942 1.00 0.38 C ATOM 378 C LYS A 27 1.415 -2.436 -6.410 1.00 0.42 C ATOM 379 O LYS A 27 0.617 -1.538 -6.684 1.00 0.77 O ATOM 380 CB LYS A 27 0.669 -4.005 -4.617 1.00 0.67 C ATOM 381 CG LYS A 27 1.375 -5.331 -4.289 1.00 1.24 C ATOM 382 CD LYS A 27 1.333 -5.699 -2.796 1.00 2.00 C ATOM 383 CE LYS A 27 0.286 -6.777 -2.442 1.00 2.78 C ATOM 384 NZ LYS A 27 -1.122 -6.338 -2.585 1.00 3.38 N ATOM 0 H LYS A 27 0.315 -1.402 -4.148 1.00 0.35 H new ATOM 0 HA LYS A 27 2.643 -3.131 -4.750 1.00 0.38 H new ATOM 0 HB2 LYS A 27 0.041 -3.726 -3.771 1.00 0.67 H new ATOM 0 HB3 LYS A 27 0.006 -4.164 -5.467 1.00 0.67 H new ATOM 0 HG2 LYS A 27 0.911 -6.132 -4.865 1.00 1.24 H new ATOM 0 HG3 LYS A 27 2.415 -5.268 -4.610 1.00 1.24 H new ATOM 0 HD2 LYS A 27 2.319 -6.051 -2.492 1.00 2.00 H new ATOM 0 HD3 LYS A 27 1.123 -4.800 -2.217 1.00 2.00 H new ATOM 0 HE2 LYS A 27 0.449 -7.646 -3.079 1.00 2.78 H new ATOM 0 HE3 LYS A 27 0.450 -7.100 -1.414 1.00 2.78 H new ATOM 0 HZ1 LYS A 27 -1.748 -7.020 -2.111 1.00 3.38 H new ATOM 0 HZ2 LYS A 27 -1.239 -5.401 -2.150 1.00 3.38 H new ATOM 0 HZ3 LYS A 27 -1.368 -6.285 -3.594 1.00 3.38 H new ATOM 398 N TYR A 28 2.101 -3.067 -7.365 1.00 0.32 N ATOM 399 CA TYR A 28 1.909 -2.792 -8.769 1.00 0.35 C ATOM 400 C TYR A 28 2.459 -3.938 -9.613 1.00 0.43 C ATOM 401 O TYR A 28 3.511 -4.485 -9.281 1.00 0.54 O ATOM 402 CB TYR A 28 2.630 -1.493 -9.116 1.00 0.47 C ATOM 403 CG TYR A 28 4.056 -1.325 -8.607 1.00 0.57 C ATOM 404 CD1 TYR A 28 4.291 -0.920 -7.280 1.00 1.79 C ATOM 405 CD2 TYR A 28 5.141 -1.430 -9.496 1.00 2.17 C ATOM 406 CE1 TYR A 28 5.591 -0.617 -6.844 1.00 1.80 C ATOM 407 CE2 TYR A 28 6.443 -1.107 -9.066 1.00 2.23 C ATOM 408 CZ TYR A 28 6.665 -0.701 -7.740 1.00 0.84 C ATOM 409 OH TYR A 28 7.921 -0.394 -7.308 1.00 1.04 O ATOM 0 H TYR A 28 2.803 -3.782 -7.175 1.00 0.32 H new ATOM 0 HA TYR A 28 0.844 -2.693 -8.981 1.00 0.35 H new ATOM 0 HB2 TYR A 28 2.646 -1.397 -10.202 1.00 0.47 H new ATOM 0 HB3 TYR A 28 2.035 -0.665 -8.731 1.00 0.47 H new ATOM 0 HD1 TYR A 28 3.464 -0.841 -6.590 1.00 1.79 H new ATOM 0 HD2 TYR A 28 4.975 -1.759 -10.511 1.00 2.17 H new ATOM 0 HE1 TYR A 28 5.763 -0.320 -5.820 1.00 1.80 H new ATOM 0 HE2 TYR A 28 7.271 -1.172 -9.756 1.00 2.23 H new ATOM 0 HH TYR A 28 8.556 -0.502 -8.046 1.00 1.04 H new ATOM 419 N TRP A 29 1.776 -4.281 -10.709 1.00 0.46 N ATOM 420 CA TRP A 29 2.279 -5.211 -11.694 1.00 0.52 C ATOM 421 C TRP A 29 1.536 -5.028 -13.017 1.00 0.71 C ATOM 422 O TRP A 29 0.498 -4.367 -13.051 1.00 0.82 O ATOM 423 CB TRP A 29 2.175 -6.638 -11.170 1.00 0.65 C ATOM 424 CG TRP A 29 0.822 -7.238 -10.935 1.00 0.90 C ATOM 425 CD1 TRP A 29 0.171 -8.039 -11.809 1.00 1.15 C ATOM 426 CD2 TRP A 29 -0.012 -7.201 -9.734 1.00 1.12 C ATOM 427 NE1 TRP A 29 -0.983 -8.517 -11.232 1.00 1.51 N ATOM 428 CE2 TRP A 29 -1.140 -8.051 -9.944 1.00 1.51 C ATOM 429 CE3 TRP A 29 0.061 -6.541 -8.485 1.00 1.07 C ATOM 430 CZ2 TRP A 29 -2.130 -8.246 -8.971 1.00 1.82 C ATOM 431 CZ3 TRP A 29 -0.936 -6.716 -7.510 1.00 1.42 C ATOM 432 CH2 TRP A 29 -2.029 -7.567 -7.748 1.00 1.76 C ATOM 0 H TRP A 29 0.851 -3.911 -10.929 1.00 0.46 H new ATOM 0 HA TRP A 29 3.334 -5.009 -11.881 1.00 0.52 H new ATOM 0 HB2 TRP A 29 2.702 -7.284 -11.873 1.00 0.65 H new ATOM 0 HB3 TRP A 29 2.720 -6.681 -10.227 1.00 0.65 H new ATOM 0 HD1 TRP A 29 0.507 -8.269 -12.809 1.00 1.15 H new ATOM 0 HE1 TRP A 29 -1.642 -9.140 -11.700 1.00 1.51 H new ATOM 0 HE3 TRP A 29 0.898 -5.891 -8.277 1.00 1.07 H new ATOM 0 HZ2 TRP A 29 -2.960 -8.911 -9.161 1.00 1.82 H new ATOM 0 HZ3 TRP A 29 -0.862 -6.192 -6.569 1.00 1.42 H new ATOM 0 HH2 TRP A 29 -2.789 -7.698 -6.992 1.00 1.76 H new ATOM 443 N ARG A 30 2.088 -5.570 -14.109 1.00 0.83 N ATOM 444 CA ARG A 30 1.551 -5.459 -15.454 1.00 1.00 C ATOM 445 C ARG A 30 0.777 -6.719 -15.834 1.00 1.26 C ATOM 446 O ARG A 30 1.026 -7.784 -15.270 1.00 1.39 O ATOM 447 CB ARG A 30 2.663 -5.148 -16.468 1.00 1.04 C ATOM 448 CG ARG A 30 4.099 -5.114 -15.927 1.00 1.97 C ATOM 449 CD ARG A 30 5.043 -4.664 -17.051 1.00 2.24 C ATOM 450 NE ARG A 30 6.458 -4.857 -16.693 1.00 3.16 N ATOM 451 CZ ARG A 30 7.131 -6.015 -16.810 1.00 4.01 C ATOM 452 NH1 ARG A 30 6.485 -7.125 -17.181 1.00 4.55 N ATOM 453 NH2 ARG A 30 8.444 -6.056 -16.554 1.00 5.17 N ATOM 0 H ARG A 30 2.950 -6.115 -14.070 1.00 0.83 H new ATOM 0 HA ARG A 30 0.851 -4.624 -15.475 1.00 1.00 H new ATOM 0 HB2 ARG A 30 2.616 -5.892 -17.263 1.00 1.04 H new ATOM 0 HB3 ARG A 30 2.448 -4.181 -16.923 1.00 1.04 H new ATOM 0 HG2 ARG A 30 4.167 -4.430 -15.081 1.00 1.97 H new ATOM 0 HG3 ARG A 30 4.388 -6.100 -15.564 1.00 1.97 H new ATOM 0 HD2 ARG A 30 4.819 -5.224 -17.959 1.00 2.24 H new ATOM 0 HD3 ARG A 30 4.866 -3.612 -17.274 1.00 2.24 H new ATOM 0 HE ARG A 30 6.966 -4.051 -16.329 1.00 3.16 H new ATOM 0 HH11 ARG A 30 5.484 -7.092 -17.375 1.00 4.55 H new ATOM 0 HH12 ARG A 30 6.993 -8.005 -17.271 1.00 4.55 H new ATOM 0 HH21 ARG A 30 8.935 -5.208 -16.270 1.00 5.17 H new ATOM 0 HH22 ARG A 30 8.954 -6.935 -16.643 1.00 5.17 H new ATOM 528 N THR A 35 -1.512 -1.646 -16.630 1.00 1.48 N ATOM 529 CA THR A 35 -0.882 -2.159 -15.427 1.00 1.32 C ATOM 530 C THR A 35 -1.873 -2.023 -14.275 1.00 1.09 C ATOM 531 O THR A 35 -2.632 -1.055 -14.231 1.00 1.23 O ATOM 532 CB THR A 35 0.462 -1.438 -15.197 1.00 1.51 C ATOM 533 OG1 THR A 35 1.384 -2.265 -14.520 1.00 1.99 O ATOM 534 CG2 THR A 35 0.326 -0.125 -14.425 1.00 1.54 C ATOM 0 HA THR A 35 -0.635 -3.217 -15.515 1.00 1.32 H new ATOM 0 HB THR A 35 0.829 -1.205 -16.196 1.00 1.51 H new ATOM 0 HG1 THR A 35 0.899 -2.889 -13.940 1.00 1.99 H new ATOM 0 HG21 THR A 35 1.310 0.327 -14.300 1.00 1.54 H new ATOM 0 HG22 THR A 35 -0.319 0.557 -14.978 1.00 1.54 H new ATOM 0 HG23 THR A 35 -0.110 -0.322 -13.446 1.00 1.54 H new ATOM 542 N ILE A 36 -1.880 -2.990 -13.356 1.00 0.86 N ATOM 543 CA ILE A 36 -2.685 -2.910 -12.153 1.00 0.71 C ATOM 544 C ILE A 36 -1.896 -2.094 -11.128 1.00 0.49 C ATOM 545 O ILE A 36 -0.675 -2.237 -11.010 1.00 0.62 O ATOM 546 CB ILE A 36 -3.085 -4.327 -11.678 1.00 0.83 C ATOM 547 CG1 ILE A 36 -4.579 -4.377 -11.311 1.00 2.24 C ATOM 548 CG2 ILE A 36 -2.224 -4.828 -10.516 1.00 2.04 C ATOM 549 CD1 ILE A 36 -5.094 -5.801 -11.076 1.00 3.17 C ATOM 0 H ILE A 36 -1.328 -3.844 -13.431 1.00 0.86 H new ATOM 0 HA ILE A 36 -3.633 -2.400 -12.325 1.00 0.71 H new ATOM 0 HB ILE A 36 -2.904 -5.001 -12.515 1.00 0.83 H new ATOM 0 HG12 ILE A 36 -4.746 -3.784 -10.412 1.00 2.24 H new ATOM 0 HG13 ILE A 36 -5.159 -3.915 -12.110 1.00 2.24 H new ATOM 0 HG21 ILE A 36 -2.550 -5.827 -10.225 1.00 2.04 H new ATOM 0 HG22 ILE A 36 -1.180 -4.863 -10.826 1.00 2.04 H new ATOM 0 HG23 ILE A 36 -2.328 -4.151 -9.668 1.00 2.04 H new ATOM 0 HD11 ILE A 36 -6.153 -5.767 -10.821 1.00 3.17 H new ATOM 0 HD12 ILE A 36 -4.957 -6.391 -11.982 1.00 3.17 H new ATOM 0 HD13 ILE A 36 -4.538 -6.258 -10.258 1.00 3.17 H new ATOM 561 N ILE A 37 -2.592 -1.213 -10.412 1.00 0.55 N ATOM 562 CA ILE A 37 -2.038 -0.334 -9.403 1.00 0.62 C ATOM 563 C ILE A 37 -2.793 -0.694 -8.124 1.00 0.60 C ATOM 564 O ILE A 37 -4.004 -0.537 -8.089 1.00 0.84 O ATOM 565 CB ILE A 37 -2.292 1.123 -9.850 1.00 1.07 C ATOM 566 CG1 ILE A 37 -1.646 1.472 -11.208 1.00 1.48 C ATOM 567 CG2 ILE A 37 -1.881 2.152 -8.794 1.00 1.50 C ATOM 568 CD1 ILE A 37 -0.112 1.443 -11.224 1.00 1.11 C ATOM 0 H ILE A 37 -3.598 -1.093 -10.529 1.00 0.55 H new ATOM 0 HA ILE A 37 -0.964 -0.438 -9.249 1.00 0.62 H new ATOM 0 HB ILE A 37 -3.373 1.180 -9.976 1.00 1.07 H new ATOM 0 HG12 ILE A 37 -2.015 0.774 -11.959 1.00 1.48 H new ATOM 0 HG13 ILE A 37 -1.979 2.466 -11.506 1.00 1.48 H new ATOM 0 HG21 ILE A 37 -2.084 3.156 -9.166 1.00 1.50 H new ATOM 0 HG22 ILE A 37 -2.450 1.982 -7.880 1.00 1.50 H new ATOM 0 HG23 ILE A 37 -0.816 2.051 -8.583 1.00 1.50 H new ATOM 0 HD11 ILE A 37 0.246 1.702 -12.220 1.00 1.11 H new ATOM 0 HD12 ILE A 37 0.273 2.163 -10.502 1.00 1.11 H new ATOM 0 HD13 ILE A 37 0.236 0.444 -10.961 1.00 1.11 H new ATOM 580 N GLU A 38 -2.120 -1.200 -7.088 1.00 0.58 N ATOM 581 CA GLU A 38 -2.776 -1.709 -5.889 1.00 0.58 C ATOM 582 C GLU A 38 -2.087 -1.154 -4.641 1.00 0.51 C ATOM 583 O GLU A 38 -1.111 -0.404 -4.750 1.00 0.66 O ATOM 584 CB GLU A 38 -2.819 -3.233 -5.999 1.00 0.76 C ATOM 585 CG GLU A 38 -3.358 -3.948 -4.762 1.00 1.11 C ATOM 586 CD GLU A 38 -3.543 -5.411 -5.080 1.00 2.37 C ATOM 587 OE1 GLU A 38 -4.503 -5.685 -5.829 1.00 3.28 O ATOM 588 OE2 GLU A 38 -2.692 -6.192 -4.599 1.00 3.39 O ATOM 0 H GLU A 38 -1.103 -1.267 -7.060 1.00 0.58 H new ATOM 0 HA GLU A 38 -3.808 -1.371 -5.796 1.00 0.58 H new ATOM 0 HB2 GLU A 38 -3.435 -3.504 -6.856 1.00 0.76 H new ATOM 0 HB3 GLU A 38 -1.812 -3.597 -6.202 1.00 0.76 H new ATOM 0 HG2 GLU A 38 -2.667 -3.829 -3.928 1.00 1.11 H new ATOM 0 HG3 GLU A 38 -4.306 -3.507 -4.456 1.00 1.11 H new ATOM 595 N ARG A 39 -2.644 -1.400 -3.455 1.00 0.82 N ATOM 596 CA ARG A 39 -2.385 -0.565 -2.298 1.00 0.64 C ATOM 597 C ARG A 39 -3.019 -1.187 -1.058 1.00 0.66 C ATOM 598 O ARG A 39 -3.844 -2.094 -1.181 1.00 1.15 O ATOM 599 CB ARG A 39 -2.998 0.798 -2.633 1.00 0.76 C ATOM 600 CG ARG A 39 -2.669 1.913 -1.672 1.00 1.78 C ATOM 601 CD ARG A 39 -3.112 3.234 -2.298 1.00 1.39 C ATOM 602 NE ARG A 39 -2.121 3.779 -3.251 1.00 1.47 N ATOM 603 CZ ARG A 39 -2.112 3.708 -4.591 1.00 1.59 C ATOM 604 NH1 ARG A 39 -3.018 3.004 -5.270 1.00 2.02 N ATOM 605 NH2 ARG A 39 -1.189 4.366 -5.286 1.00 2.07 N ATOM 0 H ARG A 39 -3.280 -2.177 -3.277 1.00 0.82 H new ATOM 0 HA ARG A 39 -1.322 -0.465 -2.080 1.00 0.64 H new ATOM 0 HB2 ARG A 39 -2.666 1.091 -3.629 1.00 0.76 H new ATOM 0 HB3 ARG A 39 -4.082 0.688 -2.677 1.00 0.76 H new ATOM 0 HG2 ARG A 39 -3.176 1.755 -0.720 1.00 1.78 H new ATOM 0 HG3 ARG A 39 -1.599 1.932 -1.464 1.00 1.78 H new ATOM 0 HD2 ARG A 39 -4.061 3.086 -2.813 1.00 1.39 H new ATOM 0 HD3 ARG A 39 -3.289 3.964 -1.508 1.00 1.39 H new ATOM 0 HE ARG A 39 -1.336 4.278 -2.832 1.00 1.47 H new ATOM 0 HH11 ARG A 39 -3.749 2.497 -4.771 1.00 2.02 H new ATOM 0 HH12 ARG A 39 -2.980 2.973 -6.289 1.00 2.02 H new ATOM 0 HH21 ARG A 39 -0.487 4.925 -4.801 1.00 2.07 H new ATOM 0 HH22 ARG A 39 -1.183 4.312 -6.305 1.00 2.07 H new ATOM 619 N GLY A 40 -2.624 -0.734 0.134 1.00 0.40 N ATOM 620 CA GLY A 40 -3.308 -1.089 1.367 1.00 0.43 C ATOM 621 C GLY A 40 -2.492 -0.672 2.584 1.00 0.41 C ATOM 622 O GLY A 40 -1.552 0.109 2.461 1.00 0.39 O ATOM 0 H GLY A 40 -1.825 -0.114 0.265 1.00 0.40 H new ATOM 0 HA2 GLY A 40 -4.285 -0.606 1.397 1.00 0.43 H new ATOM 0 HA3 GLY A 40 -3.483 -2.165 1.393 1.00 0.43 H new ATOM 626 N CYS A 41 -2.868 -1.194 3.753 1.00 0.46 N ATOM 627 CA CYS A 41 -2.266 -0.878 5.043 1.00 0.41 C ATOM 628 C CYS A 41 -1.309 -1.967 5.481 1.00 0.46 C ATOM 629 O CYS A 41 -1.308 -3.075 4.950 1.00 0.55 O ATOM 630 CB CYS A 41 -3.371 -0.661 6.069 1.00 0.42 C ATOM 631 SG CYS A 41 -3.007 -0.566 7.830 1.00 1.33 S ATOM 0 H CYS A 41 -3.627 -1.872 3.827 1.00 0.46 H new ATOM 0 HA CYS A 41 -1.682 0.038 4.953 1.00 0.41 H new ATOM 0 HB2 CYS A 41 -3.878 0.265 5.799 1.00 0.42 H new ATOM 0 HB3 CYS A 41 -4.091 -1.469 5.936 1.00 0.42 H new ATOM 636 N GLY A 42 -0.463 -1.603 6.432 1.00 0.46 N ATOM 637 CA GLY A 42 0.623 -2.453 6.900 1.00 0.48 C ATOM 638 C GLY A 42 1.709 -2.564 5.830 1.00 0.48 C ATOM 639 O GLY A 42 1.913 -1.628 5.057 1.00 0.44 O ATOM 0 H GLY A 42 -0.511 -0.701 6.906 1.00 0.46 H new ATOM 0 HA2 GLY A 42 1.047 -2.042 7.816 1.00 0.48 H new ATOM 0 HA3 GLY A 42 0.239 -3.444 7.143 1.00 0.48 H new ATOM 643 N CYS A 43 2.427 -3.693 5.786 1.00 0.58 N ATOM 644 CA CYS A 43 3.493 -3.923 4.812 1.00 0.55 C ATOM 645 C CYS A 43 3.732 -5.426 4.599 1.00 0.55 C ATOM 646 O CYS A 43 4.595 -6.004 5.258 1.00 0.61 O ATOM 647 CB CYS A 43 4.785 -3.225 5.256 1.00 0.55 C ATOM 648 SG CYS A 43 6.133 -3.417 4.063 1.00 1.00 S ATOM 0 H CYS A 43 2.282 -4.473 6.428 1.00 0.58 H new ATOM 0 HA CYS A 43 3.180 -3.496 3.859 1.00 0.55 H new ATOM 0 HB2 CYS A 43 4.586 -2.164 5.405 1.00 0.55 H new ATOM 0 HB3 CYS A 43 5.098 -3.629 6.219 1.00 0.55 H new ATOM 653 N PRO A 44 2.955 -6.084 3.722 1.00 0.60 N ATOM 654 CA PRO A 44 3.128 -7.495 3.405 1.00 0.62 C ATOM 655 C PRO A 44 4.263 -7.678 2.386 1.00 0.53 C ATOM 656 O PRO A 44 4.949 -6.721 2.024 1.00 0.68 O ATOM 657 CB PRO A 44 1.767 -7.924 2.845 1.00 0.80 C ATOM 658 CG PRO A 44 1.290 -6.666 2.120 1.00 0.86 C ATOM 659 CD PRO A 44 1.823 -5.531 2.995 1.00 0.75 C ATOM 0 HA PRO A 44 3.412 -8.100 4.266 1.00 0.62 H new ATOM 0 HB2 PRO A 44 1.858 -8.772 2.167 1.00 0.80 H new ATOM 0 HB3 PRO A 44 1.079 -8.221 3.636 1.00 0.80 H new ATOM 0 HG2 PRO A 44 1.686 -6.612 1.106 1.00 0.86 H new ATOM 0 HG3 PRO A 44 0.203 -6.636 2.040 1.00 0.86 H new ATOM 0 HD2 PRO A 44 2.128 -4.680 2.387 1.00 0.75 H new ATOM 0 HD3 PRO A 44 1.055 -5.174 3.681 1.00 0.75 H new ATOM 667 N LYS A 45 4.447 -8.910 1.901 1.00 0.74 N ATOM 668 CA LYS A 45 5.385 -9.261 0.840 1.00 0.68 C ATOM 669 C LYS A 45 4.603 -9.874 -0.321 1.00 0.81 C ATOM 670 O LYS A 45 3.437 -10.237 -0.178 1.00 1.00 O ATOM 671 CB LYS A 45 6.444 -10.220 1.407 1.00 0.72 C ATOM 672 CG LYS A 45 7.561 -10.715 0.471 1.00 0.80 C ATOM 673 CD LYS A 45 8.458 -9.614 -0.123 1.00 2.52 C ATOM 674 CE LYS A 45 9.284 -8.895 0.956 1.00 3.44 C ATOM 675 NZ LYS A 45 10.261 -7.950 0.375 1.00 4.67 N ATOM 0 H LYS A 45 3.927 -9.715 2.251 1.00 0.74 H new ATOM 0 HA LYS A 45 5.907 -8.382 0.463 1.00 0.68 H new ATOM 0 HB2 LYS A 45 6.917 -9.727 2.256 1.00 0.72 H new ATOM 0 HB3 LYS A 45 5.924 -11.096 1.796 1.00 0.72 H new ATOM 0 HG2 LYS A 45 8.190 -11.415 1.021 1.00 0.80 H new ATOM 0 HG3 LYS A 45 7.106 -11.271 -0.348 1.00 0.80 H new ATOM 0 HD2 LYS A 45 9.130 -10.053 -0.860 1.00 2.52 H new ATOM 0 HD3 LYS A 45 7.839 -8.887 -0.649 1.00 2.52 H new ATOM 0 HE2 LYS A 45 8.613 -8.356 1.625 1.00 3.44 H new ATOM 0 HE3 LYS A 45 9.811 -9.634 1.560 1.00 3.44 H new ATOM 0 HZ1 LYS A 45 10.795 -7.489 1.139 1.00 4.67 H new ATOM 0 HZ2 LYS A 45 10.918 -8.467 -0.243 1.00 4.67 H new ATOM 0 HZ3 LYS A 45 9.758 -7.229 -0.180 1.00 4.67 H new ATOM 689 N VAL A 46 5.270 -9.971 -1.467 1.00 0.80 N ATOM 690 CA VAL A 46 4.775 -10.567 -2.699 1.00 1.00 C ATOM 691 C VAL A 46 5.888 -11.403 -3.329 1.00 1.05 C ATOM 692 O VAL A 46 7.056 -11.259 -2.962 1.00 1.10 O ATOM 693 CB VAL A 46 4.290 -9.475 -3.671 1.00 1.07 C ATOM 694 CG1 VAL A 46 2.984 -8.849 -3.179 1.00 1.52 C ATOM 695 CG2 VAL A 46 5.337 -8.373 -3.893 1.00 0.75 C ATOM 0 H VAL A 46 6.221 -9.616 -1.564 1.00 0.80 H new ATOM 0 HA VAL A 46 3.925 -11.212 -2.477 1.00 1.00 H new ATOM 0 HB VAL A 46 4.121 -9.969 -4.628 1.00 1.07 H new ATOM 0 HG11 VAL A 46 2.661 -8.081 -3.882 1.00 1.52 H new ATOM 0 HG12 VAL A 46 2.216 -9.619 -3.106 1.00 1.52 H new ATOM 0 HG13 VAL A 46 3.142 -8.400 -2.198 1.00 1.52 H new ATOM 0 HG21 VAL A 46 4.942 -7.630 -4.586 1.00 0.75 H new ATOM 0 HG22 VAL A 46 5.569 -7.894 -2.942 1.00 0.75 H new ATOM 0 HG23 VAL A 46 6.244 -8.811 -4.309 1.00 0.75 H new ATOM 705 N LYS A 47 5.514 -12.273 -4.272 1.00 1.32 N ATOM 706 CA LYS A 47 6.449 -13.001 -5.122 1.00 1.48 C ATOM 707 C LYS A 47 7.144 -12.026 -6.085 1.00 1.15 C ATOM 708 O LYS A 47 6.718 -10.879 -6.222 1.00 0.86 O ATOM 709 CB LYS A 47 5.689 -14.116 -5.873 1.00 1.89 C ATOM 710 CG LYS A 47 5.879 -15.526 -5.279 1.00 3.30 C ATOM 711 CD LYS A 47 4.579 -16.152 -4.744 1.00 3.44 C ATOM 712 CE LYS A 47 3.490 -16.428 -5.798 1.00 3.45 C ATOM 713 NZ LYS A 47 3.945 -17.322 -6.883 1.00 4.62 N ATOM 0 H LYS A 47 4.537 -12.492 -4.466 1.00 1.32 H new ATOM 0 HA LYS A 47 7.225 -13.470 -4.518 1.00 1.48 H new ATOM 0 HB2 LYS A 47 4.626 -13.876 -5.876 1.00 1.89 H new ATOM 0 HB3 LYS A 47 6.016 -14.126 -6.913 1.00 1.89 H new ATOM 0 HG2 LYS A 47 6.299 -16.179 -6.044 1.00 3.30 H new ATOM 0 HG3 LYS A 47 6.607 -15.475 -4.469 1.00 3.30 H new ATOM 0 HD2 LYS A 47 4.826 -17.091 -4.249 1.00 3.44 H new ATOM 0 HD3 LYS A 47 4.164 -15.490 -3.984 1.00 3.44 H new ATOM 0 HE2 LYS A 47 2.624 -16.873 -5.308 1.00 3.45 H new ATOM 0 HE3 LYS A 47 3.162 -15.482 -6.229 1.00 3.45 H new ATOM 0 HZ1 LYS A 47 3.169 -17.469 -7.560 1.00 4.62 H new ATOM 0 HZ2 LYS A 47 4.754 -16.890 -7.373 1.00 4.62 H new ATOM 0 HZ3 LYS A 47 4.233 -18.237 -6.481 1.00 4.62 H new ATOM 727 N PRO A 48 8.226 -12.466 -6.746 1.00 1.31 N ATOM 728 CA PRO A 48 9.015 -11.610 -7.610 1.00 1.18 C ATOM 729 C PRO A 48 8.216 -11.277 -8.872 1.00 0.99 C ATOM 730 O PRO A 48 7.193 -11.901 -9.155 1.00 1.04 O ATOM 731 CB PRO A 48 10.304 -12.388 -7.886 1.00 1.54 C ATOM 732 CG PRO A 48 9.899 -13.855 -7.730 1.00 1.80 C ATOM 733 CD PRO A 48 8.710 -13.835 -6.766 1.00 1.67 C ATOM 0 HA PRO A 48 9.260 -10.647 -7.163 1.00 1.18 H new ATOM 0 HB2 PRO A 48 10.685 -12.185 -8.887 1.00 1.54 H new ATOM 0 HB3 PRO A 48 11.092 -12.116 -7.183 1.00 1.54 H new ATOM 0 HG2 PRO A 48 9.623 -14.293 -8.689 1.00 1.80 H new ATOM 0 HG3 PRO A 48 10.720 -14.451 -7.332 1.00 1.80 H new ATOM 0 HD2 PRO A 48 7.929 -14.519 -7.098 1.00 1.67 H new ATOM 0 HD3 PRO A 48 9.012 -14.155 -5.769 1.00 1.67 H new ATOM 741 N GLY A 49 8.642 -10.246 -9.606 1.00 0.86 N ATOM 742 CA GLY A 49 7.933 -9.726 -10.755 1.00 0.68 C ATOM 743 C GLY A 49 6.805 -8.765 -10.367 1.00 0.63 C ATOM 744 O GLY A 49 6.501 -7.846 -11.124 1.00 1.22 O ATOM 0 H GLY A 49 9.508 -9.746 -9.406 1.00 0.86 H new ATOM 0 HA2 GLY A 49 8.637 -9.210 -11.408 1.00 0.68 H new ATOM 0 HA3 GLY A 49 7.518 -10.556 -11.327 1.00 0.68 H new ATOM 748 N VAL A 50 6.198 -8.950 -9.190 1.00 0.46 N ATOM 749 CA VAL A 50 5.179 -8.064 -8.651 1.00 0.52 C ATOM 750 C VAL A 50 5.872 -6.975 -7.832 1.00 0.48 C ATOM 751 O VAL A 50 6.523 -7.278 -6.835 1.00 0.57 O ATOM 752 CB VAL A 50 4.193 -8.889 -7.804 1.00 0.67 C ATOM 753 CG1 VAL A 50 3.103 -8.003 -7.191 1.00 0.81 C ATOM 754 CG2 VAL A 50 3.525 -9.975 -8.661 1.00 0.80 C ATOM 0 H VAL A 50 6.411 -9.738 -8.578 1.00 0.46 H new ATOM 0 HA VAL A 50 4.608 -7.583 -9.445 1.00 0.52 H new ATOM 0 HB VAL A 50 4.767 -9.351 -7.001 1.00 0.67 H new ATOM 0 HG11 VAL A 50 2.424 -8.618 -6.600 1.00 0.81 H new ATOM 0 HG12 VAL A 50 3.563 -7.251 -6.550 1.00 0.81 H new ATOM 0 HG13 VAL A 50 2.545 -7.509 -7.987 1.00 0.81 H new ATOM 0 HG21 VAL A 50 2.831 -10.548 -8.046 1.00 0.80 H new ATOM 0 HG22 VAL A 50 2.981 -9.507 -9.482 1.00 0.80 H new ATOM 0 HG23 VAL A 50 4.288 -10.641 -9.064 1.00 0.80 H new ATOM 764 N GLY A 51 5.765 -5.710 -8.251 1.00 0.49 N ATOM 765 CA GLY A 51 6.386 -4.612 -7.550 1.00 0.49 C ATOM 766 C GLY A 51 5.609 -4.232 -6.303 1.00 0.41 C ATOM 767 O GLY A 51 4.404 -4.468 -6.185 1.00 0.43 O ATOM 0 H GLY A 51 5.245 -5.432 -9.083 1.00 0.49 H new ATOM 0 HA2 GLY A 51 7.405 -4.885 -7.275 1.00 0.49 H new ATOM 0 HA3 GLY A 51 6.455 -3.749 -8.213 1.00 0.49 H new ATOM 771 N ILE A 52 6.335 -3.600 -5.388 1.00 0.37 N ATOM 772 CA ILE A 52 5.867 -3.218 -4.067 1.00 0.29 C ATOM 773 C ILE A 52 6.716 -2.059 -3.537 1.00 0.30 C ATOM 774 O ILE A 52 7.905 -1.980 -3.838 1.00 0.47 O ATOM 775 CB ILE A 52 5.849 -4.437 -3.115 1.00 0.41 C ATOM 776 CG1 ILE A 52 5.282 -4.033 -1.738 1.00 0.47 C ATOM 777 CG2 ILE A 52 7.240 -5.079 -2.980 1.00 0.58 C ATOM 778 CD1 ILE A 52 5.007 -5.227 -0.821 1.00 1.61 C ATOM 0 H ILE A 52 7.304 -3.330 -5.556 1.00 0.37 H new ATOM 0 HA ILE A 52 4.837 -2.868 -4.129 1.00 0.29 H new ATOM 0 HB ILE A 52 5.194 -5.192 -3.550 1.00 0.41 H new ATOM 0 HG12 ILE A 52 5.985 -3.361 -1.246 1.00 0.47 H new ATOM 0 HG13 ILE A 52 4.357 -3.475 -1.883 1.00 0.47 H new ATOM 0 HG21 ILE A 52 7.183 -5.931 -2.303 1.00 0.58 H new ATOM 0 HG22 ILE A 52 7.582 -5.415 -3.959 1.00 0.58 H new ATOM 0 HG23 ILE A 52 7.942 -4.346 -2.583 1.00 0.58 H new ATOM 0 HD11 ILE A 52 4.610 -4.872 0.130 1.00 1.61 H new ATOM 0 HD12 ILE A 52 4.281 -5.888 -1.293 1.00 1.61 H new ATOM 0 HD13 ILE A 52 5.934 -5.772 -0.646 1.00 1.61 H new ATOM 790 N HIS A 53 6.107 -1.170 -2.747 1.00 0.26 N ATOM 791 CA HIS A 53 6.771 -0.147 -1.950 1.00 0.27 C ATOM 792 C HIS A 53 5.970 -0.041 -0.651 1.00 0.26 C ATOM 793 O HIS A 53 4.747 -0.163 -0.698 1.00 0.40 O ATOM 794 CB HIS A 53 6.748 1.184 -2.721 1.00 0.38 C ATOM 795 CG HIS A 53 7.714 2.256 -2.262 1.00 0.92 C ATOM 796 ND1 HIS A 53 7.860 2.776 -0.983 1.00 2.05 N ATOM 797 CD2 HIS A 53 8.518 2.981 -3.099 1.00 2.21 C ATOM 798 CE1 HIS A 53 8.748 3.786 -1.050 1.00 2.32 C ATOM 799 NE2 HIS A 53 9.158 3.930 -2.324 1.00 2.48 N ATOM 0 H HIS A 53 5.092 -1.147 -2.644 1.00 0.26 H new ATOM 0 HA HIS A 53 7.813 -0.390 -1.741 1.00 0.27 H new ATOM 0 HB2 HIS A 53 6.950 0.972 -3.771 1.00 0.38 H new ATOM 0 HB3 HIS A 53 5.738 1.591 -2.666 1.00 0.38 H new ATOM 0 HD1 HIS A 53 7.381 2.451 -0.143 1.00 2.05 H new ATOM 0 HD2 HIS A 53 8.631 2.839 -4.164 1.00 2.21 H new ATOM 0 HE1 HIS A 53 9.079 4.385 -0.215 1.00 2.32 H new ATOM 808 N CYS A 54 6.631 0.192 0.489 1.00 0.29 N ATOM 809 CA CYS A 54 5.965 0.472 1.763 1.00 0.31 C ATOM 810 C CYS A 54 6.348 1.870 2.235 1.00 0.33 C ATOM 811 O CYS A 54 7.285 2.448 1.678 1.00 0.49 O ATOM 812 CB CYS A 54 6.289 -0.606 2.804 1.00 0.46 C ATOM 813 SG CYS A 54 5.579 -2.234 2.443 1.00 1.41 S ATOM 0 H CYS A 54 7.649 0.191 0.552 1.00 0.29 H new ATOM 0 HA CYS A 54 4.884 0.445 1.623 1.00 0.31 H new ATOM 0 HB2 CYS A 54 7.372 -0.705 2.882 1.00 0.46 H new ATOM 0 HB3 CYS A 54 5.928 -0.274 3.777 1.00 0.46 H new ATOM 818 N CYS A 55 5.622 2.439 3.203 1.00 0.34 N ATOM 819 CA CYS A 55 5.897 3.749 3.767 1.00 0.42 C ATOM 820 C CYS A 55 5.188 3.874 5.105 1.00 0.39 C ATOM 821 O CYS A 55 4.308 3.074 5.417 1.00 0.39 O ATOM 822 CB CYS A 55 5.468 4.869 2.819 1.00 0.58 C ATOM 823 SG CYS A 55 3.760 4.861 2.211 1.00 0.68 S ATOM 0 H CYS A 55 4.810 1.985 3.620 1.00 0.34 H new ATOM 0 HA CYS A 55 6.972 3.849 3.914 1.00 0.42 H new ATOM 0 HB2 CYS A 55 5.638 5.819 3.326 1.00 0.58 H new ATOM 0 HB3 CYS A 55 6.131 4.846 1.954 1.00 0.58 H new ATOM 828 N GLN A 56 5.614 4.857 5.902 1.00 0.47 N ATOM 829 CA GLN A 56 5.184 5.024 7.286 1.00 0.50 C ATOM 830 C GLN A 56 4.820 6.473 7.624 1.00 0.42 C ATOM 831 O GLN A 56 5.356 7.052 8.573 1.00 0.69 O ATOM 832 CB GLN A 56 6.224 4.423 8.251 1.00 0.85 C ATOM 833 CG GLN A 56 7.630 5.042 8.172 1.00 1.41 C ATOM 834 CD GLN A 56 8.459 4.447 7.044 1.00 2.50 C ATOM 835 OE1 GLN A 56 8.433 4.947 5.923 1.00 3.84 O ATOM 836 NE2 GLN A 56 9.185 3.368 7.324 1.00 3.14 N ATOM 0 H GLN A 56 6.278 5.569 5.596 1.00 0.47 H new ATOM 0 HA GLN A 56 4.257 4.465 7.415 1.00 0.50 H new ATOM 0 HB2 GLN A 56 5.854 4.531 9.271 1.00 0.85 H new ATOM 0 HB3 GLN A 56 6.304 3.354 8.053 1.00 0.85 H new ATOM 0 HG2 GLN A 56 7.543 6.119 8.027 1.00 1.41 H new ATOM 0 HG3 GLN A 56 8.146 4.888 9.120 1.00 1.41 H new ATOM 0 HE21 GLN A 56 9.181 2.981 8.268 1.00 3.14 H new ATOM 0 HE22 GLN A 56 9.746 2.927 6.595 1.00 3.14 H new ATOM 845 N SER A 57 3.831 7.043 6.936 1.00 0.48 N ATOM 846 CA SER A 57 3.187 8.284 7.352 1.00 0.52 C ATOM 847 C SER A 57 1.723 8.273 6.917 1.00 0.56 C ATOM 848 O SER A 57 1.352 7.496 6.036 1.00 0.62 O ATOM 849 CB SER A 57 3.959 9.500 6.824 1.00 0.65 C ATOM 850 OG SER A 57 5.162 9.644 7.554 1.00 2.09 O ATOM 0 H SER A 57 3.454 6.654 6.072 1.00 0.48 H new ATOM 0 HA SER A 57 3.203 8.362 8.439 1.00 0.52 H new ATOM 0 HB2 SER A 57 4.177 9.374 5.763 1.00 0.65 H new ATOM 0 HB3 SER A 57 3.352 10.400 6.920 1.00 0.65 H new ATOM 0 HG SER A 57 5.366 8.805 8.017 1.00 2.09 H new ATOM 856 N ASP A 58 0.892 9.110 7.551 1.00 0.59 N ATOM 857 CA ASP A 58 -0.476 9.299 7.088 1.00 0.62 C ATOM 858 C ASP A 58 -0.413 9.796 5.638 1.00 0.72 C ATOM 859 O ASP A 58 0.521 10.506 5.265 1.00 0.79 O ATOM 860 CB ASP A 58 -1.255 10.250 8.010 1.00 0.68 C ATOM 861 CG ASP A 58 -2.651 10.575 7.483 1.00 2.13 C ATOM 862 OD1 ASP A 58 -3.172 9.771 6.680 1.00 3.31 O ATOM 863 OD2 ASP A 58 -3.174 11.640 7.866 1.00 3.38 O ATOM 0 H ASP A 58 1.144 9.657 8.374 1.00 0.59 H new ATOM 0 HA ASP A 58 -1.024 8.357 7.120 1.00 0.62 H new ATOM 0 HB2 ASP A 58 -1.341 9.800 8.999 1.00 0.68 H new ATOM 0 HB3 ASP A 58 -0.692 11.176 8.129 1.00 0.68 H new ATOM 868 N LYS A 59 -1.366 9.361 4.817 1.00 0.89 N ATOM 869 CA LYS A 59 -1.470 9.680 3.398 1.00 0.99 C ATOM 870 C LYS A 59 -0.176 9.422 2.609 1.00 0.83 C ATOM 871 O LYS A 59 0.022 10.013 1.550 1.00 1.02 O ATOM 872 CB LYS A 59 -1.949 11.135 3.223 1.00 1.23 C ATOM 873 CG LYS A 59 -3.188 11.434 4.071 1.00 1.60 C ATOM 874 CD LYS A 59 -3.930 12.677 3.575 1.00 1.71 C ATOM 875 CE LYS A 59 -5.094 12.973 4.534 1.00 1.84 C ATOM 876 NZ LYS A 59 -5.814 14.209 4.166 1.00 2.84 N ATOM 0 H LYS A 59 -2.118 8.751 5.138 1.00 0.89 H new ATOM 0 HA LYS A 59 -2.207 8.998 2.974 1.00 0.99 H new ATOM 0 HB2 LYS A 59 -1.146 11.818 3.501 1.00 1.23 H new ATOM 0 HB3 LYS A 59 -2.175 11.319 2.173 1.00 1.23 H new ATOM 0 HG2 LYS A 59 -3.860 10.576 4.048 1.00 1.60 H new ATOM 0 HG3 LYS A 59 -2.891 11.578 5.110 1.00 1.60 H new ATOM 0 HD2 LYS A 59 -3.252 13.529 3.530 1.00 1.71 H new ATOM 0 HD3 LYS A 59 -4.305 12.515 2.565 1.00 1.71 H new ATOM 0 HE2 LYS A 59 -5.789 12.134 4.530 1.00 1.84 H new ATOM 0 HE3 LYS A 59 -4.712 13.065 5.551 1.00 1.84 H new ATOM 0 HZ1 LYS A 59 -6.591 14.371 4.838 1.00 2.84 H new ATOM 0 HZ2 LYS A 59 -5.157 15.015 4.195 1.00 2.84 H new ATOM 0 HZ3 LYS A 59 -6.202 14.112 3.206 1.00 2.84 H new ATOM 890 N CYS A 60 0.704 8.533 3.080 1.00 0.63 N ATOM 891 CA CYS A 60 1.974 8.309 2.395 1.00 0.56 C ATOM 892 C CYS A 60 1.773 7.561 1.081 1.00 0.61 C ATOM 893 O CYS A 60 2.442 7.849 0.092 1.00 0.71 O ATOM 894 CB CYS A 60 2.978 7.605 3.315 1.00 0.52 C ATOM 895 SG CYS A 60 2.693 5.855 3.689 1.00 0.55 S ATOM 0 H CYS A 60 0.562 7.968 3.917 1.00 0.63 H new ATOM 0 HA CYS A 60 2.397 9.281 2.141 1.00 0.56 H new ATOM 0 HB2 CYS A 60 3.966 7.695 2.864 1.00 0.52 H new ATOM 0 HB3 CYS A 60 3.007 8.149 4.259 1.00 0.52 H new ATOM 900 N ASN A 61 0.854 6.596 1.056 1.00 0.62 N ATOM 901 CA ASN A 61 0.711 5.666 -0.050 1.00 0.67 C ATOM 902 C ASN A 61 -0.332 6.145 -1.065 1.00 0.88 C ATOM 903 O ASN A 61 -1.244 5.399 -1.394 1.00 1.19 O ATOM 904 CB ASN A 61 0.409 4.252 0.483 1.00 0.56 C ATOM 905 CG ASN A 61 -1.018 4.101 1.008 1.00 0.49 C ATOM 906 OD1 ASN A 61 -1.642 5.071 1.438 1.00 0.55 O ATOM 907 ND2 ASN A 61 -1.559 2.887 0.939 1.00 0.43 N ATOM 0 H ASN A 61 0.186 6.441 1.811 1.00 0.62 H new ATOM 0 HA ASN A 61 1.656 5.623 -0.591 1.00 0.67 H new ATOM 0 HB2 ASN A 61 0.575 3.527 -0.314 1.00 0.56 H new ATOM 0 HB3 ASN A 61 1.111 4.014 1.282 1.00 0.56 H new ATOM 0 HD21 ASN A 61 -2.520 2.738 1.248 1.00 0.43 H new ATOM 0 HD22 ASN A 61 -1.013 2.105 0.577 1.00 0.43 H new ATOM 914 N TYR A 62 -0.238 7.368 -1.583 1.00 0.85 N ATOM 915 CA TYR A 62 -1.141 7.797 -2.652 1.00 1.01 C ATOM 916 C TYR A 62 -0.917 6.957 -3.922 1.00 1.29 C ATOM 917 O TYR A 62 0.018 6.153 -3.939 1.00 1.77 O ATOM 918 CB TYR A 62 -0.953 9.292 -2.919 1.00 0.91 C ATOM 919 CG TYR A 62 -1.959 9.957 -3.842 1.00 1.07 C ATOM 920 CD1 TYR A 62 -3.259 10.194 -3.380 1.00 2.33 C ATOM 921 CD2 TYR A 62 -1.548 10.520 -5.064 1.00 2.11 C ATOM 922 CE1 TYR A 62 -4.166 10.957 -4.134 1.00 2.50 C ATOM 923 CE2 TYR A 62 -2.443 11.308 -5.810 1.00 2.37 C ATOM 924 CZ TYR A 62 -3.744 11.540 -5.339 1.00 1.77 C ATOM 925 OH TYR A 62 -4.597 12.330 -6.054 1.00 2.19 O ATOM 0 H TYR A 62 0.441 8.069 -1.287 1.00 0.85 H new ATOM 0 HA TYR A 62 -2.172 7.636 -2.338 1.00 1.01 H new ATOM 0 HB2 TYR A 62 -0.975 9.813 -1.962 1.00 0.91 H new ATOM 0 HB3 TYR A 62 0.042 9.439 -3.339 1.00 0.91 H new ATOM 0 HD1 TYR A 62 -3.569 9.784 -2.430 1.00 2.33 H new ATOM 0 HD2 TYR A 62 -0.546 10.347 -5.429 1.00 2.11 H new ATOM 0 HE1 TYR A 62 -5.180 11.094 -3.789 1.00 2.50 H new ATOM 0 HE2 TYR A 62 -2.127 11.736 -6.750 1.00 2.37 H new ATOM 0 HH TYR A 62 -4.145 12.653 -6.861 1.00 2.19 H new