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 5 ASN : amide:sc= -0.0971 K(o=0.75,f=1.6) USER MOD Set 1.2: A 13 THR OG1 : rot -29:sc= 0.845 USER MOD Single : A 1 ARG N :NH3+ -165:sc= 1.26 (180deg=1.08) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -3.31 X(o=-3.3,f=-3.3) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0727 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0193 USER MOD Single : A 25 TYR OH : rot -163:sc= 1.28 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -113:sc= 1.69 (180deg=-0.166) USER MOD Single : A 28 TYR OH : rot 29:sc= 1.07 USER MOD Single : A 35 THR OG1 : rot -8:sc= 1.17 USER MOD Single : A 45 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00868) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HE2:sc= 1.11 K(o=1.1,f=-3.7!) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 57 SER OG : rot 180:sc= -0.0782 USER MOD Single : A 59 LYS NZ :NH3+ 168:sc= -0.0741 (180deg=-0.252) USER MOD Single : A 61 ASN : amide:sc= 1.3 K(o=1.3,f=-5.2!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.152 4.865 11.983 1.00 0.53 N ATOM 2 CA ARG A 1 -3.453 5.360 10.785 1.00 0.44 C ATOM 3 C ARG A 1 -4.484 5.485 9.660 1.00 0.39 C ATOM 4 O ARG A 1 -5.540 4.870 9.774 1.00 0.55 O ATOM 5 CB ARG A 1 -2.290 4.399 10.443 1.00 0.67 C ATOM 6 CG ARG A 1 -1.430 4.787 9.232 1.00 1.45 C ATOM 7 CD ARG A 1 -0.602 6.045 9.522 1.00 0.80 C ATOM 8 NE ARG A 1 0.778 5.746 9.913 1.00 0.90 N ATOM 9 CZ ARG A 1 1.712 6.657 10.224 1.00 1.76 C ATOM 10 NH1 ARG A 1 1.399 7.942 10.407 1.00 2.48 N ATOM 11 NH2 ARG A 1 2.979 6.246 10.319 1.00 2.11 N ATOM 0 H1 ARG A 1 -3.551 5.008 12.820 1.00 0.53 H new ATOM 0 H2 ARG A 1 -5.044 5.386 12.104 1.00 0.53 H new ATOM 0 H3 ARG A 1 -4.355 3.851 11.872 1.00 0.53 H new ATOM 0 HA ARG A 1 -3.009 6.342 10.945 1.00 0.44 H new ATOM 0 HB2 ARG A 1 -1.640 4.322 11.315 1.00 0.67 H new ATOM 0 HB3 ARG A 1 -2.705 3.407 10.266 1.00 0.67 H new ATOM 0 HG2 ARG A 1 -0.766 3.962 8.975 1.00 1.45 H new ATOM 0 HG3 ARG A 1 -2.071 4.961 8.368 1.00 1.45 H new ATOM 0 HD2 ARG A 1 -0.593 6.679 8.636 1.00 0.80 H new ATOM 0 HD3 ARG A 1 -1.083 6.615 10.317 1.00 0.80 H new ATOM 0 HE ARG A 1 1.051 4.764 9.952 1.00 0.90 H new ATOM 0 HH11 ARG A 1 0.431 8.250 10.311 1.00 2.48 H new ATOM 0 HH12 ARG A 1 2.128 8.616 10.643 1.00 2.48 H new ATOM 0 HH21 ARG A 1 3.211 5.266 10.157 1.00 2.11 H new ATOM 0 HH22 ARG A 1 3.715 6.912 10.554 1.00 2.11 H new ATOM 25 N ILE A 2 -4.230 6.277 8.617 1.00 0.40 N ATOM 26 CA ILE A 2 -5.027 6.312 7.395 1.00 0.49 C ATOM 27 C ILE A 2 -4.074 6.143 6.208 1.00 0.47 C ATOM 28 O ILE A 2 -3.025 6.785 6.138 1.00 0.49 O ATOM 29 CB ILE A 2 -5.827 7.626 7.310 1.00 0.67 C ATOM 30 CG1 ILE A 2 -6.763 7.757 8.528 1.00 0.99 C ATOM 31 CG2 ILE A 2 -6.633 7.708 6.002 1.00 0.78 C ATOM 32 CD1 ILE A 2 -7.668 8.991 8.488 1.00 1.57 C ATOM 0 H ILE A 2 -3.444 6.927 8.601 1.00 0.40 H new ATOM 0 HA ILE A 2 -5.758 5.503 7.387 1.00 0.49 H new ATOM 0 HB ILE A 2 -5.118 8.454 7.316 1.00 0.67 H new ATOM 0 HG12 ILE A 2 -7.385 6.865 8.593 1.00 0.99 H new ATOM 0 HG13 ILE A 2 -6.160 7.791 9.435 1.00 0.99 H new ATOM 0 HG21 ILE A 2 -7.186 8.647 5.974 1.00 0.78 H new ATOM 0 HG22 ILE A 2 -5.952 7.662 5.152 1.00 0.78 H new ATOM 0 HG23 ILE A 2 -7.332 6.873 5.953 1.00 0.78 H new ATOM 0 HD11 ILE A 2 -8.296 9.011 9.379 1.00 1.57 H new ATOM 0 HD12 ILE A 2 -7.054 9.891 8.456 1.00 1.57 H new ATOM 0 HD13 ILE A 2 -8.299 8.951 7.600 1.00 1.57 H new ATOM 44 N CYS A 3 -4.454 5.289 5.260 1.00 0.58 N ATOM 45 CA CYS A 3 -3.679 4.991 4.062 1.00 0.61 C ATOM 46 C CYS A 3 -4.637 5.125 2.887 1.00 0.51 C ATOM 47 O CYS A 3 -5.854 5.042 3.086 1.00 0.60 O ATOM 48 CB CYS A 3 -3.120 3.563 4.143 1.00 0.72 C ATOM 49 SG CYS A 3 -1.986 3.216 5.515 1.00 1.29 S ATOM 0 H CYS A 3 -5.332 4.773 5.307 1.00 0.58 H new ATOM 0 HA CYS A 3 -2.832 5.668 3.953 1.00 0.61 H new ATOM 0 HB2 CYS A 3 -3.960 2.871 4.211 1.00 0.72 H new ATOM 0 HB3 CYS A 3 -2.602 3.346 3.209 1.00 0.72 H new ATOM 54 N TYR A 4 -4.136 5.322 1.662 1.00 0.43 N ATOM 55 CA TYR A 4 -5.030 5.115 0.536 1.00 0.44 C ATOM 56 C TYR A 4 -5.188 3.623 0.303 1.00 0.45 C ATOM 57 O TYR A 4 -4.260 2.853 0.535 1.00 0.49 O ATOM 58 CB TYR A 4 -4.619 5.873 -0.727 1.00 0.65 C ATOM 59 CG TYR A 4 -4.804 7.372 -0.569 1.00 0.71 C ATOM 60 CD1 TYR A 4 -6.073 7.947 -0.773 1.00 2.43 C ATOM 61 CD2 TYR A 4 -3.717 8.201 -0.247 1.00 1.52 C ATOM 62 CE1 TYR A 4 -6.215 9.342 -0.853 1.00 2.55 C ATOM 63 CE2 TYR A 4 -3.873 9.599 -0.275 1.00 1.54 C ATOM 64 CZ TYR A 4 -5.115 10.171 -0.584 1.00 1.09 C ATOM 65 OH TYR A 4 -5.233 11.527 -0.655 1.00 1.32 O ATOM 0 H TYR A 4 -3.182 5.605 1.440 1.00 0.43 H new ATOM 0 HA TYR A 4 -6.000 5.543 0.790 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -3.576 5.658 -0.957 1.00 0.65 H new ATOM 0 HB3 TYR A 4 -5.211 5.520 -1.572 1.00 0.65 H new ATOM 0 HD1 TYR A 4 -6.941 7.312 -0.868 1.00 2.43 H new ATOM 0 HD2 TYR A 4 -2.765 7.767 0.021 1.00 1.52 H new ATOM 0 HE1 TYR A 4 -7.167 9.775 -1.121 1.00 2.55 H new ATOM 0 HE2 TYR A 4 -3.029 10.237 -0.057 1.00 1.54 H new ATOM 0 HH TYR A 4 -4.373 11.942 -0.437 1.00 1.32 H new ATOM 75 N ASN A 5 -6.376 3.244 -0.164 1.00 0.51 N ATOM 76 CA ASN A 5 -6.671 1.887 -0.610 1.00 0.53 C ATOM 77 C ASN A 5 -7.087 1.896 -2.082 1.00 0.65 C ATOM 78 O ASN A 5 -7.687 0.945 -2.572 1.00 1.02 O ATOM 79 CB ASN A 5 -7.710 1.223 0.308 1.00 0.60 C ATOM 80 CG ASN A 5 -9.156 1.590 -0.016 1.00 1.06 C ATOM 81 OD1 ASN A 5 -10.008 0.719 -0.157 1.00 2.38 O ATOM 82 ND2 ASN A 5 -9.480 2.875 -0.111 1.00 1.70 N ATOM 0 H ASN A 5 -7.170 3.880 -0.244 1.00 0.51 H new ATOM 0 HA ASN A 5 -5.770 1.278 -0.538 1.00 0.53 H new ATOM 0 HB2 ASN A 5 -7.598 0.141 0.242 1.00 0.60 H new ATOM 0 HB3 ASN A 5 -7.498 1.503 1.340 1.00 0.60 H new ATOM 0 HD21 ASN A 5 -10.445 3.145 -0.303 1.00 1.70 H new ATOM 0 HD22 ASN A 5 -8.764 3.592 0.008 1.00 1.70 H new ATOM 89 N HIS A 6 -6.788 2.994 -2.791 1.00 0.59 N ATOM 90 CA HIS A 6 -7.196 3.147 -4.174 1.00 0.67 C ATOM 91 C HIS A 6 -6.386 2.238 -5.100 1.00 0.62 C ATOM 92 O HIS A 6 -5.157 2.286 -5.120 1.00 0.77 O ATOM 93 CB HIS A 6 -7.224 4.616 -4.613 1.00 0.78 C ATOM 94 CG HIS A 6 -6.020 5.502 -4.290 1.00 0.87 C ATOM 95 ND1 HIS A 6 -6.044 6.717 -3.620 1.00 2.20 N ATOM 96 CD2 HIS A 6 -4.750 5.354 -4.772 1.00 1.47 C ATOM 97 CE1 HIS A 6 -4.817 7.275 -3.701 1.00 1.70 C ATOM 98 NE2 HIS A 6 -4.009 6.459 -4.396 1.00 0.97 N ATOM 0 H HIS A 6 -6.263 3.785 -2.418 1.00 0.59 H new ATOM 0 HA HIS A 6 -8.230 2.810 -4.255 1.00 0.67 H new ATOM 0 HB2 HIS A 6 -7.368 4.635 -5.693 1.00 0.78 H new ATOM 0 HB3 HIS A 6 -8.104 5.078 -4.165 1.00 0.78 H new ATOM 0 HD1 HIS A 6 -6.852 7.121 -3.146 1.00 2.20 H new ATOM 0 HD2 HIS A 6 -4.387 4.516 -5.349 1.00 1.47 H new ATOM 0 HE1 HIS A 6 -4.532 8.225 -3.275 1.00 1.70 H new ATOM 107 N GLN A 7 -7.110 1.422 -5.861 1.00 0.67 N ATOM 108 CA GLN A 7 -6.587 0.426 -6.793 1.00 0.70 C ATOM 109 C GLN A 7 -6.659 1.005 -8.211 1.00 0.82 C ATOM 110 O GLN A 7 -7.199 2.097 -8.401 1.00 1.20 O ATOM 111 CB GLN A 7 -7.429 -0.856 -6.622 1.00 1.28 C ATOM 112 CG GLN A 7 -6.892 -2.137 -7.280 1.00 1.87 C ATOM 113 CD GLN A 7 -7.787 -3.336 -6.993 1.00 2.19 C ATOM 114 OE1 GLN A 7 -8.433 -3.866 -7.891 1.00 2.60 O ATOM 115 NE2 GLN A 7 -7.831 -3.780 -5.740 1.00 2.97 N ATOM 0 H GLN A 7 -8.130 1.438 -5.844 1.00 0.67 H new ATOM 0 HA GLN A 7 -5.544 0.175 -6.600 1.00 0.70 H new ATOM 0 HB2 GLN A 7 -7.544 -1.046 -5.555 1.00 1.28 H new ATOM 0 HB3 GLN A 7 -8.425 -0.663 -7.020 1.00 1.28 H new ATOM 0 HG2 GLN A 7 -6.817 -1.989 -8.357 1.00 1.87 H new ATOM 0 HG3 GLN A 7 -5.885 -2.339 -6.915 1.00 1.87 H new ATOM 0 HE21 GLN A 7 -7.282 -3.317 -5.015 1.00 2.97 H new ATOM 0 HE22 GLN A 7 -8.414 -4.583 -5.504 1.00 2.97 H new ATOM 197 N THR A 13 -10.316 6.302 -3.001 1.00 1.03 N ATOM 198 CA THR A 13 -10.771 6.449 -1.627 1.00 0.74 C ATOM 199 C THR A 13 -9.603 6.273 -0.637 1.00 0.63 C ATOM 200 O THR A 13 -8.702 5.447 -0.841 1.00 0.93 O ATOM 201 CB THR A 13 -11.939 5.472 -1.364 1.00 1.04 C ATOM 202 OG1 THR A 13 -11.534 4.119 -1.407 1.00 1.55 O ATOM 203 CG2 THR A 13 -13.045 5.627 -2.414 1.00 1.00 C ATOM 0 HA THR A 13 -11.147 7.460 -1.470 1.00 0.74 H new ATOM 0 HB THR A 13 -12.300 5.724 -0.367 1.00 1.04 H new ATOM 0 HG1 THR A 13 -10.774 4.024 -2.018 1.00 1.55 H new ATOM 0 HG21 THR A 13 -13.851 4.925 -2.200 1.00 1.00 H new ATOM 0 HG22 THR A 13 -13.433 6.645 -2.386 1.00 1.00 H new ATOM 0 HG23 THR A 13 -12.638 5.421 -3.404 1.00 1.00 H new ATOM 211 N THR A 14 -9.660 7.016 0.472 1.00 0.57 N ATOM 212 CA THR A 14 -8.954 6.709 1.704 1.00 0.53 C ATOM 213 C THR A 14 -9.771 5.703 2.505 1.00 0.60 C ATOM 214 O THR A 14 -11.000 5.728 2.443 1.00 0.74 O ATOM 215 CB THR A 14 -8.882 7.974 2.561 1.00 0.67 C ATOM 216 OG1 THR A 14 -10.167 8.571 2.580 1.00 0.82 O ATOM 217 CG2 THR A 14 -7.893 8.996 2.013 1.00 0.82 C ATOM 0 H THR A 14 -10.216 7.869 0.532 1.00 0.57 H new ATOM 0 HA THR A 14 -7.963 6.325 1.462 1.00 0.53 H new ATOM 0 HB THR A 14 -8.547 7.683 3.557 1.00 0.67 H new ATOM 0 HG1 THR A 14 -10.142 9.384 3.127 1.00 0.82 H new ATOM 0 HG21 THR A 14 -7.882 9.874 2.659 1.00 0.82 H new ATOM 0 HG22 THR A 14 -6.896 8.556 1.980 1.00 0.82 H new ATOM 0 HG23 THR A 14 -8.193 9.290 1.007 1.00 0.82 H new ATOM 225 N LYS A 15 -9.095 4.869 3.296 1.00 0.64 N ATOM 226 CA LYS A 15 -9.727 4.100 4.353 1.00 0.71 C ATOM 227 C LYS A 15 -8.724 3.986 5.506 1.00 0.73 C ATOM 228 O LYS A 15 -7.553 4.351 5.365 1.00 0.73 O ATOM 229 CB LYS A 15 -10.263 2.748 3.830 1.00 0.93 C ATOM 230 CG LYS A 15 -11.765 2.760 3.461 1.00 2.02 C ATOM 231 CD LYS A 15 -12.000 2.697 1.945 1.00 3.46 C ATOM 232 CE LYS A 15 -13.462 2.930 1.531 1.00 5.01 C ATOM 233 NZ LYS A 15 -14.373 1.872 2.017 1.00 5.26 N ATOM 0 H LYS A 15 -8.090 4.712 3.216 1.00 0.64 H new ATOM 0 HA LYS A 15 -10.618 4.603 4.729 1.00 0.71 H new ATOM 0 HB2 LYS A 15 -9.687 2.457 2.951 1.00 0.93 H new ATOM 0 HB3 LYS A 15 -10.093 1.985 4.589 1.00 0.93 H new ATOM 0 HG2 LYS A 15 -12.259 1.913 3.937 1.00 2.02 H new ATOM 0 HG3 LYS A 15 -12.226 3.664 3.859 1.00 2.02 H new ATOM 0 HD2 LYS A 15 -11.372 3.443 1.459 1.00 3.46 H new ATOM 0 HD3 LYS A 15 -11.680 1.722 1.578 1.00 3.46 H new ATOM 0 HE2 LYS A 15 -13.794 3.894 1.916 1.00 5.01 H new ATOM 0 HE3 LYS A 15 -13.522 2.983 0.444 1.00 5.01 H new ATOM 0 HZ1 LYS A 15 -15.344 2.081 1.708 1.00 5.26 H new ATOM 0 HZ2 LYS A 15 -14.077 0.954 1.629 1.00 5.26 H new ATOM 0 HZ3 LYS A 15 -14.340 1.836 3.056 1.00 5.26 H new ATOM 247 N SER A 16 -9.223 3.577 6.673 1.00 0.76 N ATOM 248 CA SER A 16 -8.462 3.608 7.916 1.00 0.68 C ATOM 249 C SER A 16 -7.469 2.441 7.961 1.00 0.56 C ATOM 250 O SER A 16 -7.570 1.508 7.166 1.00 0.87 O ATOM 251 CB SER A 16 -9.427 3.609 9.110 1.00 0.95 C ATOM 252 OG SER A 16 -8.756 4.029 10.281 1.00 0.98 O ATOM 0 H SER A 16 -10.170 3.214 6.780 1.00 0.76 H new ATOM 0 HA SER A 16 -7.873 4.524 7.969 1.00 0.68 H new ATOM 0 HB2 SER A 16 -10.268 4.272 8.907 1.00 0.95 H new ATOM 0 HB3 SER A 16 -9.837 2.610 9.256 1.00 0.95 H new ATOM 0 HG SER A 16 -9.382 4.027 11.035 1.00 0.98 H new ATOM 258 N CYS A 17 -6.501 2.500 8.879 1.00 0.45 N ATOM 259 CA CYS A 17 -5.405 1.546 8.997 1.00 0.71 C ATOM 260 C CYS A 17 -4.956 1.427 10.453 1.00 0.52 C ATOM 261 O CYS A 17 -4.869 2.439 11.149 1.00 0.49 O ATOM 262 CB CYS A 17 -4.238 2.018 8.135 1.00 1.23 C ATOM 263 SG CYS A 17 -2.734 1.020 8.284 1.00 2.39 S ATOM 0 H CYS A 17 -6.461 3.239 9.581 1.00 0.45 H new ATOM 0 HA CYS A 17 -5.744 0.567 8.658 1.00 0.71 H new ATOM 0 HB2 CYS A 17 -4.553 2.022 7.092 1.00 1.23 H new ATOM 0 HB3 CYS A 17 -4.002 3.048 8.400 1.00 1.23 H new ATOM 268 N GLU A 20 -4.675 0.209 10.921 1.00 0.66 N ATOM 269 CA GLU A 20 -4.162 -0.041 12.260 1.00 0.67 C ATOM 270 C GLU A 20 -2.638 0.107 12.310 1.00 0.52 C ATOM 271 O GLU A 20 -2.138 0.917 13.092 1.00 0.59 O ATOM 272 CB GLU A 20 -4.661 -1.400 12.767 1.00 0.96 C ATOM 273 CG GLU A 20 -4.308 -2.613 11.896 1.00 1.15 C ATOM 274 CD GLU A 20 -5.150 -3.812 12.310 1.00 1.98 C ATOM 275 OE1 GLU A 20 -4.928 -4.291 13.442 1.00 3.01 O ATOM 276 OE2 GLU A 20 -6.022 -4.192 11.501 1.00 2.84 O ATOM 0 H GLU A 20 -4.801 -0.640 10.369 1.00 0.66 H new ATOM 0 HA GLU A 20 -4.550 0.715 12.942 1.00 0.67 H new ATOM 0 HB2 GLU A 20 -4.256 -1.564 13.765 1.00 0.96 H new ATOM 0 HB3 GLU A 20 -5.745 -1.353 12.867 1.00 0.96 H new ATOM 0 HG2 GLU A 20 -4.483 -2.380 10.846 1.00 1.15 H new ATOM 0 HG3 GLU A 20 -3.249 -2.849 11.998 1.00 1.15 H new ATOM 283 N GLU A 21 -1.906 -0.657 11.487 1.00 0.45 N ATOM 284 CA GLU A 21 -0.448 -0.588 11.426 1.00 0.39 C ATOM 285 C GLU A 21 0.030 0.855 11.239 1.00 0.39 C ATOM 286 O GLU A 21 -0.666 1.709 10.690 1.00 0.47 O ATOM 287 CB GLU A 21 0.120 -1.420 10.267 1.00 0.51 C ATOM 288 CG GLU A 21 0.035 -2.948 10.404 1.00 0.82 C ATOM 289 CD GLU A 21 0.974 -3.722 9.462 1.00 2.18 C ATOM 290 OE1 GLU A 21 2.072 -3.210 9.143 1.00 3.31 O ATOM 291 OE2 GLU A 21 0.566 -4.820 9.034 1.00 2.90 O ATOM 0 H GLU A 21 -2.313 -1.339 10.847 1.00 0.45 H new ATOM 0 HA GLU A 21 -0.089 -0.989 12.374 1.00 0.39 H new ATOM 0 HB2 GLU A 21 -0.401 -1.131 9.354 1.00 0.51 H new ATOM 0 HB3 GLU A 21 1.167 -1.149 10.135 1.00 0.51 H new ATOM 0 HG2 GLU A 21 0.266 -3.222 11.433 1.00 0.82 H new ATOM 0 HG3 GLU A 21 -0.991 -3.262 10.213 1.00 0.82 H new ATOM 298 N ASN A 22 1.270 1.108 11.649 1.00 0.44 N ATOM 299 CA ASN A 22 1.900 2.404 11.448 1.00 0.49 C ATOM 300 C ASN A 22 2.285 2.612 9.981 1.00 0.42 C ATOM 301 O ASN A 22 2.557 3.748 9.597 1.00 0.50 O ATOM 302 CB ASN A 22 3.113 2.580 12.370 1.00 0.69 C ATOM 303 CG ASN A 22 4.317 1.766 11.902 1.00 2.06 C ATOM 304 OD1 ASN A 22 4.206 0.563 11.702 1.00 3.64 O ATOM 305 ND2 ASN A 22 5.468 2.409 11.721 1.00 2.27 N ATOM 0 H ASN A 22 1.860 0.425 12.125 1.00 0.44 H new ATOM 0 HA ASN A 22 1.171 3.170 11.710 1.00 0.49 H new ATOM 0 HB2 ASN A 22 3.384 3.635 12.413 1.00 0.69 H new ATOM 0 HB3 ASN A 22 2.844 2.279 13.382 1.00 0.69 H new ATOM 0 HD21 ASN A 22 6.293 1.899 11.406 1.00 2.27 H new ATOM 0 HD22 ASN A 22 5.525 3.412 11.897 1.00 2.27 H new ATOM 312 N SER A 23 2.334 1.558 9.169 1.00 0.36 N ATOM 313 CA SER A 23 2.820 1.582 7.805 1.00 0.36 C ATOM 314 C SER A 23 1.665 1.690 6.810 1.00 0.35 C ATOM 315 O SER A 23 0.507 1.417 7.131 1.00 0.41 O ATOM 316 CB SER A 23 3.634 0.300 7.580 1.00 0.49 C ATOM 317 OG SER A 23 3.153 -0.687 8.479 1.00 1.28 O ATOM 0 H SER A 23 2.023 0.632 9.461 1.00 0.36 H new ATOM 0 HA SER A 23 3.449 2.457 7.643 1.00 0.36 H new ATOM 0 HB2 SER A 23 3.532 -0.041 6.550 1.00 0.49 H new ATOM 0 HB3 SER A 23 4.694 0.487 7.750 1.00 0.49 H new ATOM 0 HG SER A 23 3.657 -1.518 8.353 1.00 1.28 H new ATOM 323 N CYS A 24 2.015 2.068 5.581 1.00 0.38 N ATOM 324 CA CYS A 24 1.161 1.971 4.407 1.00 0.45 C ATOM 325 C CYS A 24 2.021 1.383 3.290 1.00 0.38 C ATOM 326 O CYS A 24 3.250 1.483 3.363 1.00 0.42 O ATOM 327 CB CYS A 24 0.649 3.352 3.974 1.00 0.65 C ATOM 328 SG CYS A 24 -0.296 4.359 5.141 1.00 0.95 S ATOM 0 H CYS A 24 2.932 2.463 5.373 1.00 0.38 H new ATOM 0 HA CYS A 24 0.291 1.352 4.627 1.00 0.45 H new ATOM 0 HB2 CYS A 24 1.514 3.938 3.663 1.00 0.65 H new ATOM 0 HB3 CYS A 24 0.028 3.207 3.090 1.00 0.65 H new ATOM 333 N TYR A 25 1.399 0.820 2.245 1.00 0.46 N ATOM 334 CA TYR A 25 2.119 0.301 1.089 1.00 0.47 C ATOM 335 C TYR A 25 1.379 0.532 -0.229 1.00 0.40 C ATOM 336 O TYR A 25 0.173 0.803 -0.256 1.00 0.39 O ATOM 337 CB TYR A 25 2.447 -1.190 1.266 1.00 0.54 C ATOM 338 CG TYR A 25 1.294 -2.122 0.931 1.00 0.53 C ATOM 339 CD1 TYR A 25 0.207 -2.236 1.812 1.00 1.88 C ATOM 340 CD2 TYR A 25 1.261 -2.800 -0.304 1.00 1.99 C ATOM 341 CE1 TYR A 25 -0.897 -3.035 1.472 1.00 1.87 C ATOM 342 CE2 TYR A 25 0.128 -3.550 -0.667 1.00 2.08 C ATOM 343 CZ TYR A 25 -0.953 -3.671 0.221 1.00 0.78 C ATOM 344 OH TYR A 25 -2.043 -4.416 -0.109 1.00 0.98 O ATOM 0 H TYR A 25 0.386 0.715 2.183 1.00 0.46 H new ATOM 0 HA TYR A 25 3.050 0.865 1.033 1.00 0.47 H new ATOM 0 HB2 TYR A 25 3.299 -1.441 0.634 1.00 0.54 H new ATOM 0 HB3 TYR A 25 2.753 -1.364 2.298 1.00 0.54 H new ATOM 0 HD1 TYR A 25 0.220 -1.708 2.754 1.00 1.88 H new ATOM 0 HD2 TYR A 25 2.107 -2.744 -0.973 1.00 1.99 H new ATOM 0 HE1 TYR A 25 -1.707 -3.161 2.176 1.00 1.87 H new ATOM 0 HE2 TYR A 25 0.089 -4.034 -1.632 1.00 2.08 H new ATOM 0 HH TYR A 25 -1.824 -4.999 -0.865 1.00 0.98 H new ATOM 354 N LYS A 26 2.151 0.396 -1.311 1.00 0.39 N ATOM 355 CA LYS A 26 1.763 0.356 -2.710 1.00 0.34 C ATOM 356 C LYS A 26 2.273 -0.977 -3.272 1.00 0.30 C ATOM 357 O LYS A 26 3.377 -1.392 -2.915 1.00 0.45 O ATOM 358 CB LYS A 26 2.452 1.527 -3.427 1.00 0.51 C ATOM 359 CG LYS A 26 2.022 1.687 -4.893 1.00 1.04 C ATOM 360 CD LYS A 26 3.033 2.589 -5.619 1.00 1.67 C ATOM 361 CE LYS A 26 2.559 2.957 -7.032 1.00 1.42 C ATOM 362 NZ LYS A 26 3.590 3.710 -7.779 1.00 2.69 N ATOM 0 H LYS A 26 3.162 0.303 -1.211 1.00 0.39 H new ATOM 0 HA LYS A 26 0.684 0.438 -2.844 1.00 0.34 H new ATOM 0 HB2 LYS A 26 2.234 2.450 -2.890 1.00 0.51 H new ATOM 0 HB3 LYS A 26 3.532 1.382 -3.387 1.00 0.51 H new ATOM 0 HG2 LYS A 26 1.972 0.712 -5.378 1.00 1.04 H new ATOM 0 HG3 LYS A 26 1.024 2.122 -4.947 1.00 1.04 H new ATOM 0 HD2 LYS A 26 3.189 3.499 -5.040 1.00 1.67 H new ATOM 0 HD3 LYS A 26 3.995 2.081 -5.680 1.00 1.67 H new ATOM 0 HE2 LYS A 26 2.305 2.049 -7.578 1.00 1.42 H new ATOM 0 HE3 LYS A 26 1.649 3.554 -6.966 1.00 1.42 H new ATOM 0 HZ1 LYS A 26 3.232 3.940 -8.728 1.00 2.69 H new ATOM 0 HZ2 LYS A 26 3.814 4.589 -7.271 1.00 2.69 H new ATOM 0 HZ3 LYS A 26 4.450 3.131 -7.864 1.00 2.69 H new ATOM 376 N LYS A 27 1.505 -1.615 -4.164 1.00 0.39 N ATOM 377 CA LYS A 27 1.902 -2.802 -4.917 1.00 0.42 C ATOM 378 C LYS A 27 1.513 -2.568 -6.378 1.00 0.39 C ATOM 379 O LYS A 27 0.446 -2.023 -6.635 1.00 0.47 O ATOM 380 CB LYS A 27 1.226 -4.039 -4.307 1.00 0.60 C ATOM 381 CG LYS A 27 1.456 -5.321 -5.119 1.00 1.51 C ATOM 382 CD LYS A 27 0.726 -6.520 -4.486 1.00 1.44 C ATOM 383 CE LYS A 27 -0.591 -6.855 -5.194 1.00 2.41 C ATOM 384 NZ LYS A 27 -0.390 -7.521 -6.494 1.00 3.77 N ATOM 0 H LYS A 27 0.559 -1.305 -4.386 1.00 0.39 H new ATOM 0 HA LYS A 27 2.976 -2.980 -4.870 1.00 0.42 H new ATOM 0 HB2 LYS A 27 1.601 -4.187 -3.294 1.00 0.60 H new ATOM 0 HB3 LYS A 27 0.155 -3.856 -4.226 1.00 0.60 H new ATOM 0 HG2 LYS A 27 1.104 -5.176 -6.140 1.00 1.51 H new ATOM 0 HG3 LYS A 27 2.524 -5.531 -5.177 1.00 1.51 H new ATOM 0 HD2 LYS A 27 1.379 -7.392 -4.512 1.00 1.44 H new ATOM 0 HD3 LYS A 27 0.524 -6.304 -3.437 1.00 1.44 H new ATOM 0 HE2 LYS A 27 -1.190 -7.499 -4.550 1.00 2.41 H new ATOM 0 HE3 LYS A 27 -1.160 -5.938 -5.345 1.00 2.41 H new ATOM 0 HZ1 LYS A 27 -0.706 -6.892 -7.259 1.00 3.77 H new ATOM 0 HZ2 LYS A 27 0.619 -7.739 -6.620 1.00 3.77 H new ATOM 0 HZ3 LYS A 27 -0.941 -8.403 -6.521 1.00 3.77 H new ATOM 398 N TYR A 28 2.374 -2.904 -7.344 1.00 0.41 N ATOM 399 CA TYR A 28 2.180 -2.502 -8.724 1.00 0.46 C ATOM 400 C TYR A 28 2.802 -3.505 -9.692 1.00 0.54 C ATOM 401 O TYR A 28 3.925 -3.958 -9.478 1.00 0.70 O ATOM 402 CB TYR A 28 2.756 -1.102 -8.929 1.00 0.52 C ATOM 403 CG TYR A 28 4.137 -0.846 -8.347 1.00 0.56 C ATOM 404 CD1 TYR A 28 4.276 -0.545 -6.979 1.00 1.70 C ATOM 405 CD2 TYR A 28 5.275 -0.847 -9.175 1.00 1.80 C ATOM 406 CE1 TYR A 28 5.539 -0.270 -6.436 1.00 1.76 C ATOM 407 CE2 TYR A 28 6.541 -0.575 -8.627 1.00 1.83 C ATOM 408 CZ TYR A 28 6.681 -0.349 -7.247 1.00 0.79 C ATOM 409 OH TYR A 28 7.921 -0.297 -6.684 1.00 0.98 O ATOM 0 H TYR A 28 3.216 -3.458 -7.185 1.00 0.41 H new ATOM 0 HA TYR A 28 1.111 -2.481 -8.937 1.00 0.46 H new ATOM 0 HB2 TYR A 28 2.794 -0.902 -10.000 1.00 0.52 H new ATOM 0 HB3 TYR A 28 2.063 -0.381 -8.495 1.00 0.52 H new ATOM 0 HD1 TYR A 28 3.403 -0.526 -6.343 1.00 1.70 H new ATOM 0 HD2 TYR A 28 5.176 -1.056 -10.230 1.00 1.80 H new ATOM 0 HE1 TYR A 28 5.633 0.002 -5.395 1.00 1.76 H new ATOM 0 HE2 TYR A 28 7.409 -0.540 -9.269 1.00 1.83 H new ATOM 0 HH TYR A 28 7.883 -0.659 -5.774 1.00 0.98 H new ATOM 419 N TRP A 29 2.064 -3.852 -10.751 1.00 0.46 N ATOM 420 CA TRP A 29 2.488 -4.782 -11.777 1.00 0.50 C ATOM 421 C TRP A 29 1.681 -4.552 -13.057 1.00 0.48 C ATOM 422 O TRP A 29 0.780 -3.709 -13.071 1.00 0.54 O ATOM 423 CB TRP A 29 2.355 -6.213 -11.257 1.00 0.69 C ATOM 424 CG TRP A 29 0.979 -6.780 -11.061 1.00 0.76 C ATOM 425 CD1 TRP A 29 0.458 -7.789 -11.795 1.00 1.16 C ATOM 426 CD2 TRP A 29 -0.040 -6.450 -10.065 1.00 0.68 C ATOM 427 NE1 TRP A 29 -0.793 -8.115 -11.320 1.00 1.32 N ATOM 428 CE2 TRP A 29 -1.145 -7.336 -10.240 1.00 0.99 C ATOM 429 CE3 TRP A 29 -0.152 -5.503 -9.023 1.00 0.68 C ATOM 430 CZ2 TRP A 29 -2.281 -7.295 -9.417 1.00 1.04 C ATOM 431 CZ3 TRP A 29 -1.341 -5.363 -8.285 1.00 0.81 C ATOM 432 CH2 TRP A 29 -2.382 -6.293 -8.438 1.00 0.81 C ATOM 0 H TRP A 29 1.129 -3.477 -10.914 1.00 0.46 H new ATOM 0 HA TRP A 29 3.537 -4.616 -12.023 1.00 0.50 H new ATOM 0 HB2 TRP A 29 2.888 -6.867 -11.947 1.00 0.69 H new ATOM 0 HB3 TRP A 29 2.875 -6.268 -10.301 1.00 0.69 H new ATOM 0 HD1 TRP A 29 0.949 -8.268 -12.629 1.00 1.16 H new ATOM 0 HE1 TRP A 29 -1.386 -8.843 -11.719 1.00 1.32 H new ATOM 0 HE3 TRP A 29 0.693 -4.873 -8.788 1.00 0.68 H new ATOM 0 HZ2 TRP A 29 -3.068 -8.025 -9.535 1.00 1.04 H new ATOM 0 HZ3 TRP A 29 -1.454 -4.537 -7.598 1.00 0.81 H new ATOM 0 HH2 TRP A 29 -3.256 -6.238 -7.806 1.00 0.81 H new ATOM 443 N ARG A 30 2.020 -5.267 -14.135 1.00 0.70 N ATOM 444 CA ARG A 30 1.326 -5.175 -15.415 1.00 0.95 C ATOM 445 C ARG A 30 0.192 -6.190 -15.515 1.00 1.29 C ATOM 446 O ARG A 30 0.182 -7.199 -14.814 1.00 1.62 O ATOM 447 CB ARG A 30 2.293 -5.349 -16.597 1.00 1.30 C ATOM 448 CG ARG A 30 2.567 -4.031 -17.331 1.00 1.90 C ATOM 449 CD ARG A 30 3.289 -3.011 -16.445 1.00 2.81 C ATOM 450 NE ARG A 30 3.345 -1.698 -17.107 1.00 4.20 N ATOM 451 CZ ARG A 30 3.635 -0.534 -16.502 1.00 5.66 C ATOM 452 NH1 ARG A 30 3.852 -0.494 -15.184 1.00 5.99 N ATOM 453 NH2 ARG A 30 3.708 0.591 -17.225 1.00 7.16 N ATOM 0 H ARG A 30 2.793 -5.932 -14.139 1.00 0.70 H new ATOM 0 HA ARG A 30 0.897 -4.174 -15.466 1.00 0.95 H new ATOM 0 HB2 ARG A 30 3.234 -5.762 -16.234 1.00 1.30 H new ATOM 0 HB3 ARG A 30 1.877 -6.072 -17.299 1.00 1.30 H new ATOM 0 HG2 ARG A 30 3.170 -4.230 -18.217 1.00 1.90 H new ATOM 0 HG3 ARG A 30 1.624 -3.607 -17.675 1.00 1.90 H new ATOM 0 HD2 ARG A 30 2.772 -2.921 -15.490 1.00 2.81 H new ATOM 0 HD3 ARG A 30 4.299 -3.359 -16.229 1.00 2.81 H new ATOM 0 HE ARG A 30 3.147 -1.669 -18.107 1.00 4.20 H new ATOM 0 HH11 ARG A 30 3.798 -1.350 -14.632 1.00 5.99 H new ATOM 0 HH12 ARG A 30 4.072 0.393 -14.730 1.00 5.99 H new ATOM 0 HH21 ARG A 30 3.544 0.562 -18.231 1.00 7.16 H new ATOM 0 HH22 ARG A 30 3.928 1.477 -16.769 1.00 7.16 H new ATOM 528 N THR A 35 -1.938 -1.685 -16.344 1.00 1.74 N ATOM 529 CA THR A 35 -1.146 -1.917 -15.153 1.00 1.30 C ATOM 530 C THR A 35 -2.090 -1.949 -13.959 1.00 1.15 C ATOM 531 O THR A 35 -3.011 -1.134 -13.871 1.00 1.46 O ATOM 532 CB THR A 35 -0.038 -0.854 -15.051 1.00 1.45 C ATOM 533 OG1 THR A 35 1.131 -1.373 -14.443 1.00 1.65 O ATOM 534 CG2 THR A 35 -0.450 0.422 -14.312 1.00 1.92 C ATOM 0 HA THR A 35 -0.630 -2.876 -15.186 1.00 1.30 H new ATOM 0 HB THR A 35 0.162 -0.580 -16.087 1.00 1.45 H new ATOM 0 HG1 THR A 35 0.949 -2.272 -14.098 1.00 1.65 H new ATOM 0 HG21 THR A 35 0.391 1.116 -14.287 1.00 1.92 H new ATOM 0 HG22 THR A 35 -1.289 0.887 -14.829 1.00 1.92 H new ATOM 0 HG23 THR A 35 -0.745 0.173 -13.293 1.00 1.92 H new ATOM 542 N ILE A 36 -1.875 -2.901 -13.054 1.00 0.83 N ATOM 543 CA ILE A 36 -2.668 -3.037 -11.854 1.00 0.88 C ATOM 544 C ILE A 36 -1.890 -2.362 -10.732 1.00 0.65 C ATOM 545 O ILE A 36 -0.791 -2.795 -10.381 1.00 0.69 O ATOM 546 CB ILE A 36 -2.976 -4.514 -11.563 1.00 1.01 C ATOM 547 CG1 ILE A 36 -3.437 -5.302 -12.805 1.00 1.56 C ATOM 548 CG2 ILE A 36 -4.032 -4.596 -10.453 1.00 1.14 C ATOM 549 CD1 ILE A 36 -4.680 -4.718 -13.484 1.00 1.58 C ATOM 0 H ILE A 36 -1.138 -3.601 -13.142 1.00 0.83 H new ATOM 0 HA ILE A 36 -3.641 -2.557 -11.962 1.00 0.88 H new ATOM 0 HB ILE A 36 -2.046 -4.983 -11.242 1.00 1.01 H new ATOM 0 HG12 ILE A 36 -2.621 -5.333 -13.527 1.00 1.56 H new ATOM 0 HG13 ILE A 36 -3.644 -6.332 -12.514 1.00 1.56 H new ATOM 0 HG21 ILE A 36 -4.256 -5.641 -10.241 1.00 1.14 H new ATOM 0 HG22 ILE A 36 -3.650 -4.116 -9.552 1.00 1.14 H new ATOM 0 HG23 ILE A 36 -4.941 -4.089 -10.777 1.00 1.14 H new ATOM 0 HD11 ILE A 36 -4.942 -5.327 -14.349 1.00 1.58 H new ATOM 0 HD12 ILE A 36 -5.511 -4.713 -12.779 1.00 1.58 H new ATOM 0 HD13 ILE A 36 -4.472 -3.698 -13.808 1.00 1.58 H new ATOM 561 N ILE A 37 -2.454 -1.275 -10.212 1.00 0.53 N ATOM 562 CA ILE A 37 -2.048 -0.594 -9.007 1.00 0.48 C ATOM 563 C ILE A 37 -2.919 -1.207 -7.912 1.00 0.53 C ATOM 564 O ILE A 37 -4.140 -1.195 -8.045 1.00 0.82 O ATOM 565 CB ILE A 37 -2.337 0.916 -9.159 1.00 0.76 C ATOM 566 CG1 ILE A 37 -1.645 1.554 -10.382 1.00 1.00 C ATOM 567 CG2 ILE A 37 -1.985 1.671 -7.868 1.00 0.95 C ATOM 568 CD1 ILE A 37 -0.114 1.559 -10.351 1.00 1.02 C ATOM 0 H ILE A 37 -3.255 -0.826 -10.656 1.00 0.53 H new ATOM 0 HA ILE A 37 -0.986 -0.700 -8.785 1.00 0.48 H new ATOM 0 HB ILE A 37 -3.408 1.006 -9.340 1.00 0.76 H new ATOM 0 HG12 ILE A 37 -1.970 1.025 -11.278 1.00 1.00 H new ATOM 0 HG13 ILE A 37 -1.992 2.583 -10.477 1.00 1.00 H new ATOM 0 HG21 ILE A 37 -2.197 2.732 -7.998 1.00 0.95 H new ATOM 0 HG22 ILE A 37 -2.582 1.280 -7.044 1.00 0.95 H new ATOM 0 HG23 ILE A 37 -0.927 1.537 -7.645 1.00 0.95 H new ATOM 0 HD11 ILE A 37 0.267 2.030 -11.257 1.00 1.02 H new ATOM 0 HD12 ILE A 37 0.230 2.117 -9.480 1.00 1.02 H new ATOM 0 HD13 ILE A 37 0.252 0.534 -10.294 1.00 1.02 H new ATOM 580 N GLU A 38 -2.307 -1.731 -6.853 1.00 0.44 N ATOM 581 CA GLU A 38 -2.938 -2.025 -5.577 1.00 0.47 C ATOM 582 C GLU A 38 -2.258 -1.110 -4.563 1.00 0.38 C ATOM 583 O GLU A 38 -1.134 -0.645 -4.771 1.00 0.52 O ATOM 584 CB GLU A 38 -2.761 -3.508 -5.229 1.00 0.75 C ATOM 585 CG GLU A 38 -3.302 -3.903 -3.844 1.00 1.32 C ATOM 586 CD GLU A 38 -2.861 -5.307 -3.468 1.00 2.53 C ATOM 587 OE1 GLU A 38 -3.307 -6.247 -4.158 1.00 3.30 O ATOM 588 OE2 GLU A 38 -2.013 -5.408 -2.553 1.00 3.59 O ATOM 0 H GLU A 38 -1.316 -1.971 -6.865 1.00 0.44 H new ATOM 0 HA GLU A 38 -4.013 -1.847 -5.592 1.00 0.47 H new ATOM 0 HB2 GLU A 38 -3.263 -4.109 -5.987 1.00 0.75 H new ATOM 0 HB3 GLU A 38 -1.701 -3.756 -5.276 1.00 0.75 H new ATOM 0 HG2 GLU A 38 -2.948 -3.194 -3.096 1.00 1.32 H new ATOM 0 HG3 GLU A 38 -4.391 -3.848 -3.846 1.00 1.32 H new ATOM 595 N ARG A 39 -2.957 -0.810 -3.475 1.00 0.49 N ATOM 596 CA ARG A 39 -2.514 0.148 -2.492 1.00 0.65 C ATOM 597 C ARG A 39 -3.243 -0.191 -1.207 1.00 0.85 C ATOM 598 O ARG A 39 -4.401 -0.602 -1.272 1.00 1.08 O ATOM 599 CB ARG A 39 -2.875 1.528 -3.037 1.00 0.98 C ATOM 600 CG ARG A 39 -2.244 2.692 -2.291 1.00 1.53 C ATOM 601 CD ARG A 39 -2.048 3.857 -3.258 1.00 1.36 C ATOM 602 NE ARG A 39 -0.690 3.843 -3.810 1.00 1.95 N ATOM 603 CZ ARG A 39 -0.244 4.541 -4.867 1.00 2.35 C ATOM 604 NH1 ARG A 39 -1.054 4.919 -5.852 1.00 2.50 N ATOM 605 NH2 ARG A 39 1.023 4.960 -4.886 1.00 3.39 N ATOM 0 H ARG A 39 -3.858 -1.235 -3.256 1.00 0.49 H new ATOM 0 HA ARG A 39 -1.443 0.131 -2.293 1.00 0.65 H new ATOM 0 HB2 ARG A 39 -2.575 1.580 -4.084 1.00 0.98 H new ATOM 0 HB3 ARG A 39 -3.959 1.642 -3.010 1.00 0.98 H new ATOM 0 HG2 ARG A 39 -2.881 2.996 -1.460 1.00 1.53 H new ATOM 0 HG3 ARG A 39 -1.287 2.391 -1.865 1.00 1.53 H new ATOM 0 HD2 ARG A 39 -2.776 3.793 -4.066 1.00 1.36 H new ATOM 0 HD3 ARG A 39 -2.227 4.800 -2.742 1.00 1.36 H new ATOM 0 HE ARG A 39 -0.013 3.240 -3.342 1.00 1.95 H new ATOM 0 HH11 ARG A 39 -2.045 4.679 -5.818 1.00 2.50 H new ATOM 0 HH12 ARG A 39 -0.684 5.449 -6.642 1.00 2.50 H new ATOM 0 HH21 ARG A 39 1.642 4.749 -4.103 1.00 3.39 H new ATOM 0 HH22 ARG A 39 1.373 5.491 -5.684 1.00 3.39 H new ATOM 619 N GLY A 40 -2.579 -0.078 -0.057 1.00 0.80 N ATOM 620 CA GLY A 40 -3.210 -0.481 1.183 1.00 0.80 C ATOM 621 C GLY A 40 -2.363 -0.170 2.409 1.00 0.65 C ATOM 622 O GLY A 40 -1.433 0.637 2.360 1.00 0.65 O ATOM 0 H GLY A 40 -1.629 0.281 0.035 1.00 0.80 H new ATOM 0 HA2 GLY A 40 -4.172 0.023 1.275 1.00 0.80 H new ATOM 0 HA3 GLY A 40 -3.413 -1.551 1.150 1.00 0.80 H new ATOM 626 N CYS A 41 -2.737 -0.814 3.514 1.00 0.57 N ATOM 627 CA CYS A 41 -2.274 -0.537 4.866 1.00 0.43 C ATOM 628 C CYS A 41 -1.238 -1.535 5.329 1.00 0.44 C ATOM 629 O CYS A 41 -1.124 -2.635 4.794 1.00 0.55 O ATOM 630 CB CYS A 41 -3.485 -0.544 5.798 1.00 0.46 C ATOM 631 SG CYS A 41 -3.310 -0.840 7.572 1.00 1.02 S ATOM 0 H CYS A 41 -3.407 -1.583 3.484 1.00 0.57 H new ATOM 0 HA CYS A 41 -1.789 0.439 4.880 1.00 0.43 H new ATOM 0 HB2 CYS A 41 -3.977 0.422 5.685 1.00 0.46 H new ATOM 0 HB3 CYS A 41 -4.173 -1.299 5.417 1.00 0.46 H new ATOM 636 N GLY A 42 -0.480 -1.115 6.333 1.00 0.44 N ATOM 637 CA GLY A 42 0.571 -1.944 6.890 1.00 0.49 C ATOM 638 C GLY A 42 1.730 -2.095 5.913 1.00 0.43 C ATOM 639 O GLY A 42 1.876 -1.289 4.991 1.00 0.42 O ATOM 0 H GLY A 42 -0.577 -0.202 6.777 1.00 0.44 H new ATOM 0 HA2 GLY A 42 0.931 -1.504 7.820 1.00 0.49 H new ATOM 0 HA3 GLY A 42 0.170 -2.927 7.137 1.00 0.49 H new ATOM 643 N CYS A 43 2.562 -3.124 6.109 1.00 0.48 N ATOM 644 CA CYS A 43 3.625 -3.478 5.169 1.00 0.46 C ATOM 645 C CYS A 43 3.680 -4.991 4.935 1.00 0.51 C ATOM 646 O CYS A 43 4.520 -5.676 5.516 1.00 0.62 O ATOM 647 CB CYS A 43 4.978 -2.942 5.641 1.00 0.45 C ATOM 648 SG CYS A 43 6.307 -3.318 4.470 1.00 0.91 S ATOM 0 H CYS A 43 2.515 -3.734 6.925 1.00 0.48 H new ATOM 0 HA CYS A 43 3.394 -3.005 4.214 1.00 0.46 H new ATOM 0 HB2 CYS A 43 4.912 -1.863 5.779 1.00 0.45 H new ATOM 0 HB3 CYS A 43 5.219 -3.373 6.613 1.00 0.45 H new ATOM 653 N PRO A 44 2.787 -5.538 4.095 1.00 0.55 N ATOM 654 CA PRO A 44 2.794 -6.947 3.745 1.00 0.62 C ATOM 655 C PRO A 44 3.837 -7.233 2.653 1.00 0.55 C ATOM 656 O PRO A 44 4.339 -6.318 2.000 1.00 0.55 O ATOM 657 CB PRO A 44 1.374 -7.219 3.240 1.00 0.79 C ATOM 658 CG PRO A 44 1.012 -5.902 2.554 1.00 0.79 C ATOM 659 CD PRO A 44 1.668 -4.860 3.463 1.00 0.66 C ATOM 0 HA PRO A 44 3.061 -7.586 4.587 1.00 0.62 H new ATOM 0 HB2 PRO A 44 1.343 -8.060 2.547 1.00 0.79 H new ATOM 0 HB3 PRO A 44 0.690 -7.453 4.056 1.00 0.79 H new ATOM 0 HG2 PRO A 44 1.401 -5.855 1.537 1.00 0.79 H new ATOM 0 HG3 PRO A 44 -0.067 -5.762 2.490 1.00 0.79 H new ATOM 0 HD2 PRO A 44 2.006 -3.997 2.889 1.00 0.66 H new ATOM 0 HD3 PRO A 44 0.963 -4.491 4.208 1.00 0.66 H new ATOM 667 N LYS A 45 4.137 -8.519 2.432 1.00 0.63 N ATOM 668 CA LYS A 45 4.980 -8.987 1.336 1.00 0.61 C ATOM 669 C LYS A 45 4.120 -9.263 0.101 1.00 0.73 C ATOM 670 O LYS A 45 2.901 -9.396 0.193 1.00 0.99 O ATOM 671 CB LYS A 45 5.753 -10.232 1.799 1.00 0.79 C ATOM 672 CG LYS A 45 6.634 -10.908 0.738 1.00 0.89 C ATOM 673 CD LYS A 45 7.507 -11.990 1.389 1.00 1.77 C ATOM 674 CE LYS A 45 8.216 -12.875 0.352 1.00 2.89 C ATOM 675 NZ LYS A 45 9.059 -12.103 -0.585 1.00 3.48 N ATOM 0 H LYS A 45 3.792 -9.274 3.024 1.00 0.63 H new ATOM 0 HA LYS A 45 5.706 -8.223 1.057 1.00 0.61 H new ATOM 0 HB2 LYS A 45 6.384 -9.951 2.642 1.00 0.79 H new ATOM 0 HB3 LYS A 45 5.036 -10.965 2.168 1.00 0.79 H new ATOM 0 HG2 LYS A 45 6.008 -11.352 -0.036 1.00 0.89 H new ATOM 0 HG3 LYS A 45 7.265 -10.165 0.251 1.00 0.89 H new ATOM 0 HD2 LYS A 45 8.252 -11.516 2.028 1.00 1.77 H new ATOM 0 HD3 LYS A 45 6.887 -12.615 2.032 1.00 1.77 H new ATOM 0 HE2 LYS A 45 8.835 -13.608 0.870 1.00 2.89 H new ATOM 0 HE3 LYS A 45 7.469 -13.432 -0.214 1.00 2.89 H new ATOM 0 HZ1 LYS A 45 9.564 -12.757 -1.217 1.00 3.48 H new ATOM 0 HZ2 LYS A 45 8.459 -11.469 -1.150 1.00 3.48 H new ATOM 0 HZ3 LYS A 45 9.748 -11.539 -0.048 1.00 3.48 H new ATOM 689 N VAL A 46 4.780 -9.369 -1.055 1.00 0.64 N ATOM 690 CA VAL A 46 4.167 -9.653 -2.346 1.00 0.76 C ATOM 691 C VAL A 46 4.884 -10.814 -3.047 1.00 0.73 C ATOM 692 O VAL A 46 5.972 -11.224 -2.629 1.00 0.72 O ATOM 693 CB VAL A 46 4.161 -8.381 -3.215 1.00 0.82 C ATOM 694 CG1 VAL A 46 3.374 -7.258 -2.526 1.00 1.22 C ATOM 695 CG2 VAL A 46 5.574 -7.878 -3.540 1.00 0.68 C ATOM 0 H VAL A 46 5.792 -9.255 -1.115 1.00 0.64 H new ATOM 0 HA VAL A 46 3.134 -9.961 -2.188 1.00 0.76 H new ATOM 0 HB VAL A 46 3.679 -8.655 -4.153 1.00 0.82 H new ATOM 0 HG11 VAL A 46 3.382 -6.369 -3.156 1.00 1.22 H new ATOM 0 HG12 VAL A 46 2.345 -7.580 -2.366 1.00 1.22 H new ATOM 0 HG13 VAL A 46 3.835 -7.027 -1.566 1.00 1.22 H new ATOM 0 HG21 VAL A 46 5.508 -6.980 -4.154 1.00 0.68 H new ATOM 0 HG22 VAL A 46 6.100 -7.646 -2.614 1.00 0.68 H new ATOM 0 HG23 VAL A 46 6.119 -8.650 -4.083 1.00 0.68 H new ATOM 705 N LYS A 47 4.266 -11.329 -4.117 1.00 0.86 N ATOM 706 CA LYS A 47 4.880 -12.274 -5.046 1.00 0.97 C ATOM 707 C LYS A 47 6.037 -11.605 -5.803 1.00 0.70 C ATOM 708 O LYS A 47 6.175 -10.384 -5.772 1.00 0.63 O ATOM 709 CB LYS A 47 3.824 -12.787 -6.044 1.00 1.34 C ATOM 710 CG LYS A 47 3.163 -14.105 -5.611 1.00 1.87 C ATOM 711 CD LYS A 47 2.357 -14.698 -6.779 1.00 2.86 C ATOM 712 CE LYS A 47 1.873 -16.133 -6.507 1.00 3.27 C ATOM 713 NZ LYS A 47 0.776 -16.199 -5.518 1.00 3.69 N ATOM 0 H LYS A 47 3.305 -11.093 -4.363 1.00 0.86 H new ATOM 0 HA LYS A 47 5.276 -13.116 -4.479 1.00 0.97 H new ATOM 0 HB2 LYS A 47 3.053 -12.027 -6.168 1.00 1.34 H new ATOM 0 HB3 LYS A 47 4.293 -12.927 -7.018 1.00 1.34 H new ATOM 0 HG2 LYS A 47 3.925 -14.814 -5.287 1.00 1.87 H new ATOM 0 HG3 LYS A 47 2.507 -13.930 -4.758 1.00 1.87 H new ATOM 0 HD2 LYS A 47 1.495 -14.061 -6.979 1.00 2.86 H new ATOM 0 HD3 LYS A 47 2.973 -14.692 -7.678 1.00 2.86 H new ATOM 0 HE2 LYS A 47 1.537 -16.580 -7.443 1.00 3.27 H new ATOM 0 HE3 LYS A 47 2.712 -16.731 -6.151 1.00 3.27 H new ATOM 0 HZ1 LYS A 47 0.494 -17.190 -5.378 1.00 3.69 H new ATOM 0 HZ2 LYS A 47 1.099 -15.800 -4.614 1.00 3.69 H new ATOM 0 HZ3 LYS A 47 -0.038 -15.653 -5.866 1.00 3.69 H new ATOM 727 N PRO A 48 6.867 -12.393 -6.500 1.00 0.80 N ATOM 728 CA PRO A 48 7.935 -11.875 -7.332 1.00 0.70 C ATOM 729 C PRO A 48 7.340 -11.394 -8.660 1.00 0.60 C ATOM 730 O PRO A 48 6.185 -11.682 -8.970 1.00 0.70 O ATOM 731 CB PRO A 48 8.895 -13.054 -7.496 1.00 0.96 C ATOM 732 CG PRO A 48 7.975 -14.278 -7.462 1.00 1.20 C ATOM 733 CD PRO A 48 6.765 -13.836 -6.630 1.00 1.19 C ATOM 0 HA PRO A 48 8.459 -11.017 -6.911 1.00 0.70 H new ATOM 0 HB2 PRO A 48 9.447 -12.994 -8.434 1.00 0.96 H new ATOM 0 HB3 PRO A 48 9.632 -13.085 -6.694 1.00 0.96 H new ATOM 0 HG2 PRO A 48 7.676 -14.576 -8.467 1.00 1.20 H new ATOM 0 HG3 PRO A 48 8.474 -15.135 -7.010 1.00 1.20 H new ATOM 0 HD2 PRO A 48 5.833 -14.118 -7.119 1.00 1.19 H new ATOM 0 HD3 PRO A 48 6.769 -14.316 -5.651 1.00 1.19 H new ATOM 741 N GLY A 49 8.116 -10.631 -9.434 1.00 0.53 N ATOM 742 CA GLY A 49 7.640 -10.006 -10.660 1.00 0.48 C ATOM 743 C GLY A 49 6.465 -9.054 -10.407 1.00 0.43 C ATOM 744 O GLY A 49 5.629 -8.847 -11.283 1.00 0.88 O ATOM 0 H GLY A 49 9.094 -10.432 -9.223 1.00 0.53 H new ATOM 0 HA2 GLY A 49 8.457 -9.456 -11.126 1.00 0.48 H new ATOM 0 HA3 GLY A 49 7.334 -10.779 -11.365 1.00 0.48 H new ATOM 748 N VAL A 50 6.415 -8.467 -9.208 1.00 0.61 N ATOM 749 CA VAL A 50 5.417 -7.504 -8.775 1.00 0.63 C ATOM 750 C VAL A 50 6.185 -6.466 -7.961 1.00 0.67 C ATOM 751 O VAL A 50 6.871 -6.833 -7.008 1.00 0.80 O ATOM 752 CB VAL A 50 4.344 -8.213 -7.923 1.00 0.72 C ATOM 753 CG1 VAL A 50 3.397 -7.216 -7.248 1.00 0.86 C ATOM 754 CG2 VAL A 50 3.507 -9.199 -8.748 1.00 0.76 C ATOM 0 H VAL A 50 7.105 -8.665 -8.484 1.00 0.61 H new ATOM 0 HA VAL A 50 4.894 -7.036 -9.609 1.00 0.63 H new ATOM 0 HB VAL A 50 4.894 -8.763 -7.160 1.00 0.72 H new ATOM 0 HG11 VAL A 50 2.658 -7.758 -6.658 1.00 0.86 H new ATOM 0 HG12 VAL A 50 3.968 -6.556 -6.595 1.00 0.86 H new ATOM 0 HG13 VAL A 50 2.890 -6.623 -8.009 1.00 0.86 H new ATOM 0 HG21 VAL A 50 2.765 -9.673 -8.105 1.00 0.76 H new ATOM 0 HG22 VAL A 50 3.001 -8.664 -9.552 1.00 0.76 H new ATOM 0 HG23 VAL A 50 4.159 -9.962 -9.174 1.00 0.76 H new ATOM 764 N GLY A 51 6.115 -5.190 -8.341 1.00 0.63 N ATOM 765 CA GLY A 51 6.743 -4.131 -7.597 1.00 0.64 C ATOM 766 C GLY A 51 5.930 -3.806 -6.358 1.00 0.54 C ATOM 767 O GLY A 51 4.733 -4.087 -6.271 1.00 0.52 O ATOM 0 H GLY A 51 5.618 -4.876 -9.175 1.00 0.63 H new ATOM 0 HA2 GLY A 51 7.752 -4.427 -7.311 1.00 0.64 H new ATOM 0 HA3 GLY A 51 6.836 -3.243 -8.223 1.00 0.64 H new ATOM 771 N ILE A 52 6.614 -3.186 -5.408 1.00 0.51 N ATOM 772 CA ILE A 52 6.134 -2.942 -4.058 1.00 0.39 C ATOM 773 C ILE A 52 6.818 -1.680 -3.544 1.00 0.43 C ATOM 774 O ILE A 52 7.871 -1.301 -4.063 1.00 0.66 O ATOM 775 CB ILE A 52 6.391 -4.199 -3.199 1.00 0.49 C ATOM 776 CG1 ILE A 52 5.692 -4.204 -1.825 1.00 0.44 C ATOM 777 CG2 ILE A 52 7.878 -4.576 -3.107 1.00 0.68 C ATOM 778 CD1 ILE A 52 6.510 -3.690 -0.635 1.00 1.74 C ATOM 0 H ILE A 52 7.555 -2.825 -5.564 1.00 0.51 H new ATOM 0 HA ILE A 52 5.059 -2.767 -4.018 1.00 0.39 H new ATOM 0 HB ILE A 52 5.900 -4.997 -3.756 1.00 0.49 H new ATOM 0 HG12 ILE A 52 4.787 -3.601 -1.901 1.00 0.44 H new ATOM 0 HG13 ILE A 52 5.378 -5.225 -1.607 1.00 0.44 H new ATOM 0 HG21 ILE A 52 7.990 -5.467 -2.490 1.00 0.68 H new ATOM 0 HG22 ILE A 52 8.265 -4.776 -4.106 1.00 0.68 H new ATOM 0 HG23 ILE A 52 8.435 -3.753 -2.660 1.00 0.68 H new ATOM 0 HD11 ILE A 52 5.907 -3.745 0.272 1.00 1.74 H new ATOM 0 HD12 ILE A 52 7.403 -4.304 -0.515 1.00 1.74 H new ATOM 0 HD13 ILE A 52 6.802 -2.655 -0.814 1.00 1.74 H new ATOM 790 N HIS A 53 6.205 -0.991 -2.580 1.00 0.34 N ATOM 791 CA HIS A 53 6.861 0.042 -1.792 1.00 0.36 C ATOM 792 C HIS A 53 6.061 0.211 -0.506 1.00 0.35 C ATOM 793 O HIS A 53 4.863 0.464 -0.581 1.00 0.66 O ATOM 794 CB HIS A 53 6.922 1.361 -2.576 1.00 0.41 C ATOM 795 CG HIS A 53 7.887 2.406 -2.057 1.00 1.01 C ATOM 796 ND1 HIS A 53 8.126 2.755 -0.736 1.00 2.19 N ATOM 797 CD2 HIS A 53 8.653 3.222 -2.846 1.00 2.19 C ATOM 798 CE1 HIS A 53 9.023 3.757 -0.731 1.00 2.45 C ATOM 799 NE2 HIS A 53 9.357 4.059 -2.001 1.00 2.49 N ATOM 0 H HIS A 53 5.229 -1.140 -2.325 1.00 0.34 H new ATOM 0 HA HIS A 53 7.888 -0.243 -1.564 1.00 0.36 H new ATOM 0 HB2 HIS A 53 7.187 1.133 -3.608 1.00 0.41 H new ATOM 0 HB3 HIS A 53 5.923 1.796 -2.592 1.00 0.41 H new ATOM 0 HD1 HIS A 53 7.698 2.328 0.085 1.00 2.19 H new ATOM 0 HD2 HIS A 53 8.698 3.213 -3.925 1.00 2.19 H new ATOM 0 HE1 HIS A 53 9.414 4.243 0.151 1.00 2.45 H new ATOM 808 N CYS A 54 6.721 0.096 0.649 1.00 0.36 N ATOM 809 CA CYS A 54 6.138 0.401 1.957 1.00 0.42 C ATOM 810 C CYS A 54 6.654 1.760 2.418 1.00 0.36 C ATOM 811 O CYS A 54 7.668 2.225 1.895 1.00 0.37 O ATOM 812 CB CYS A 54 6.505 -0.662 2.997 1.00 0.60 C ATOM 813 SG CYS A 54 5.767 -2.287 2.749 1.00 1.31 S ATOM 0 H CYS A 54 7.690 -0.217 0.702 1.00 0.36 H new ATOM 0 HA CYS A 54 5.052 0.413 1.859 1.00 0.42 H new ATOM 0 HB2 CYS A 54 7.589 -0.774 3.008 1.00 0.60 H new ATOM 0 HB3 CYS A 54 6.212 -0.297 3.981 1.00 0.60 H new ATOM 818 N CYS A 55 5.978 2.400 3.374 1.00 0.41 N ATOM 819 CA CYS A 55 6.397 3.647 3.994 1.00 0.55 C ATOM 820 C CYS A 55 5.586 3.864 5.273 1.00 0.48 C ATOM 821 O CYS A 55 4.656 3.103 5.541 1.00 0.47 O ATOM 822 CB CYS A 55 6.270 4.803 2.999 1.00 0.70 C ATOM 823 SG CYS A 55 4.673 4.974 2.170 1.00 0.69 S ATOM 0 H CYS A 55 5.096 2.049 3.746 1.00 0.41 H new ATOM 0 HA CYS A 55 7.449 3.601 4.275 1.00 0.55 H new ATOM 0 HB2 CYS A 55 6.483 5.733 3.526 1.00 0.70 H new ATOM 0 HB3 CYS A 55 7.040 4.685 2.237 1.00 0.70 H new ATOM 828 N GLN A 56 5.984 4.853 6.085 1.00 0.53 N ATOM 829 CA GLN A 56 5.601 4.960 7.496 1.00 0.51 C ATOM 830 C GLN A 56 4.972 6.311 7.869 1.00 0.53 C ATOM 831 O GLN A 56 5.180 6.824 8.972 1.00 0.70 O ATOM 832 CB GLN A 56 6.806 4.606 8.386 1.00 0.66 C ATOM 833 CG GLN A 56 8.040 5.490 8.142 1.00 1.78 C ATOM 834 CD GLN A 56 9.130 5.258 9.189 1.00 2.72 C ATOM 835 OE1 GLN A 56 8.948 4.505 10.140 1.00 3.35 O ATOM 836 NE2 GLN A 56 10.280 5.907 9.030 1.00 3.93 N ATOM 0 H GLN A 56 6.590 5.612 5.773 1.00 0.53 H new ATOM 0 HA GLN A 56 4.805 4.237 7.674 1.00 0.51 H new ATOM 0 HB2 GLN A 56 6.511 4.692 9.432 1.00 0.66 H new ATOM 0 HB3 GLN A 56 7.078 3.564 8.216 1.00 0.66 H new ATOM 0 HG2 GLN A 56 8.442 5.285 7.150 1.00 1.78 H new ATOM 0 HG3 GLN A 56 7.743 6.539 8.155 1.00 1.78 H new ATOM 0 HE21 GLN A 56 10.409 6.528 8.231 1.00 3.93 H new ATOM 0 HE22 GLN A 56 11.033 5.784 9.707 1.00 3.93 H new ATOM 845 N SER A 57 4.137 6.863 6.992 1.00 0.49 N ATOM 846 CA SER A 57 3.418 8.109 7.225 1.00 0.46 C ATOM 847 C SER A 57 1.995 7.984 6.668 1.00 0.45 C ATOM 848 O SER A 57 1.760 7.246 5.712 1.00 0.51 O ATOM 849 CB SER A 57 4.197 9.299 6.631 1.00 0.54 C ATOM 850 OG SER A 57 5.231 8.876 5.754 1.00 1.17 O ATOM 0 H SER A 57 3.939 6.447 6.082 1.00 0.49 H new ATOM 0 HA SER A 57 3.335 8.303 8.294 1.00 0.46 H new ATOM 0 HB2 SER A 57 3.508 9.950 6.092 1.00 0.54 H new ATOM 0 HB3 SER A 57 4.627 9.890 7.440 1.00 0.54 H new ATOM 0 HG SER A 57 5.699 9.660 5.398 1.00 1.17 H new ATOM 856 N ASP A 58 1.033 8.684 7.279 1.00 0.49 N ATOM 857 CA ASP A 58 -0.345 8.696 6.801 1.00 0.51 C ATOM 858 C ASP A 58 -0.381 9.036 5.323 1.00 0.57 C ATOM 859 O ASP A 58 0.201 10.031 4.899 1.00 0.57 O ATOM 860 CB ASP A 58 -1.204 9.683 7.597 1.00 0.56 C ATOM 861 CG ASP A 58 -1.707 9.070 8.890 1.00 1.78 C ATOM 862 OD1 ASP A 58 -0.924 9.080 9.864 1.00 2.71 O ATOM 863 OD2 ASP A 58 -2.835 8.536 8.866 1.00 3.21 O ATOM 0 H ASP A 58 1.190 9.252 8.111 1.00 0.49 H new ATOM 0 HA ASP A 58 -0.762 7.700 6.948 1.00 0.51 H new ATOM 0 HB2 ASP A 58 -0.620 10.576 7.820 1.00 0.56 H new ATOM 0 HB3 ASP A 58 -2.052 10.000 6.990 1.00 0.56 H new ATOM 868 N LYS A 59 -1.065 8.187 4.553 1.00 0.70 N ATOM 869 CA LYS A 59 -1.287 8.375 3.126 1.00 0.78 C ATOM 870 C LYS A 59 0.015 8.431 2.309 1.00 0.73 C ATOM 871 O LYS A 59 -0.030 8.695 1.107 1.00 1.00 O ATOM 872 CB LYS A 59 -2.140 9.633 2.915 1.00 0.87 C ATOM 873 CG LYS A 59 -3.454 9.596 3.713 1.00 1.08 C ATOM 874 CD LYS A 59 -4.111 10.983 3.694 1.00 1.15 C ATOM 875 CE LYS A 59 -5.150 11.165 4.811 1.00 1.88 C ATOM 876 NZ LYS A 59 -4.552 11.107 6.166 1.00 3.26 N ATOM 0 H LYS A 59 -1.487 7.333 4.916 1.00 0.70 H new ATOM 0 HA LYS A 59 -1.820 7.501 2.752 1.00 0.78 H new ATOM 0 HB2 LYS A 59 -1.565 10.511 3.209 1.00 0.87 H new ATOM 0 HB3 LYS A 59 -2.366 9.741 1.854 1.00 0.87 H new ATOM 0 HG2 LYS A 59 -4.130 8.857 3.284 1.00 1.08 H new ATOM 0 HG3 LYS A 59 -3.258 9.290 4.741 1.00 1.08 H new ATOM 0 HD2 LYS A 59 -3.340 11.747 3.794 1.00 1.15 H new ATOM 0 HD3 LYS A 59 -4.591 11.139 2.728 1.00 1.15 H new ATOM 0 HE2 LYS A 59 -5.652 12.124 4.681 1.00 1.88 H new ATOM 0 HE3 LYS A 59 -5.912 10.391 4.722 1.00 1.88 H new ATOM 0 HZ1 LYS A 59 -5.248 11.434 6.867 1.00 3.26 H new ATOM 0 HZ2 LYS A 59 -4.277 10.128 6.382 1.00 3.26 H new ATOM 0 HZ3 LYS A 59 -3.712 11.719 6.201 1.00 3.26 H new ATOM 890 N CYS A 60 1.167 8.122 2.923 1.00 0.65 N ATOM 891 CA CYS A 60 2.467 8.118 2.253 1.00 0.69 C ATOM 892 C CYS A 60 2.435 7.223 1.024 1.00 0.80 C ATOM 893 O CYS A 60 3.188 7.431 0.077 1.00 1.00 O ATOM 894 CB CYS A 60 3.554 7.635 3.216 1.00 0.67 C ATOM 895 SG CYS A 60 3.485 5.867 3.608 1.00 0.65 S ATOM 0 H CYS A 60 1.218 7.866 3.909 1.00 0.65 H new ATOM 0 HA CYS A 60 2.693 9.137 1.938 1.00 0.69 H new ATOM 0 HB2 CYS A 60 4.529 7.860 2.784 1.00 0.67 H new ATOM 0 HB3 CYS A 60 3.477 8.202 4.143 1.00 0.67 H new ATOM 900 N ASN A 61 1.561 6.214 1.037 1.00 0.73 N ATOM 901 CA ASN A 61 1.493 5.249 -0.035 1.00 0.78 C ATOM 902 C ASN A 61 0.989 5.773 -1.371 1.00 1.16 C ATOM 903 O ASN A 61 1.073 5.000 -2.315 1.00 2.10 O ATOM 904 CB ASN A 61 0.753 3.976 0.388 1.00 0.47 C ATOM 905 CG ASN A 61 -0.761 4.118 0.570 1.00 0.49 C ATOM 906 OD1 ASN A 61 -1.319 5.212 0.663 1.00 0.79 O ATOM 907 ND2 ASN A 61 -1.448 2.983 0.623 1.00 0.43 N ATOM 0 H ASN A 61 0.891 6.053 1.789 1.00 0.73 H new ATOM 0 HA ASN A 61 2.537 5.001 -0.226 1.00 0.78 H new ATOM 0 HB2 ASN A 61 0.940 3.204 -0.358 1.00 0.47 H new ATOM 0 HB3 ASN A 61 1.182 3.623 1.326 1.00 0.47 H new ATOM 0 HD21 ASN A 61 -2.461 3.005 0.743 1.00 0.43 H new ATOM 0 HD22 ASN A 61 -0.963 2.089 0.544 1.00 0.43 H new ATOM 914 N TYR A 62 0.463 7.002 -1.440 1.00 0.84 N ATOM 915 CA TYR A 62 -0.311 7.600 -2.542 1.00 1.00 C ATOM 916 C TYR A 62 0.308 7.552 -3.947 1.00 1.51 C ATOM 917 O TYR A 62 -0.447 7.279 -4.891 1.00 1.93 O ATOM 918 CB TYR A 62 -0.663 9.055 -2.178 1.00 1.21 C ATOM 919 CG TYR A 62 -1.113 9.983 -3.304 1.00 1.23 C ATOM 920 CD1 TYR A 62 -0.167 10.674 -4.090 1.00 2.62 C ATOM 921 CD2 TYR A 62 -2.479 10.263 -3.482 1.00 1.77 C ATOM 922 CE1 TYR A 62 -0.595 11.544 -5.113 1.00 3.14 C ATOM 923 CE2 TYR A 62 -2.909 11.105 -4.520 1.00 1.91 C ATOM 924 CZ TYR A 62 -1.967 11.718 -5.361 1.00 2.23 C ATOM 925 OH TYR A 62 -2.397 12.451 -6.428 1.00 2.90 O ATOM 0 H TYR A 62 0.575 7.658 -0.667 1.00 0.84 H new ATOM 0 HA TYR A 62 -1.191 6.962 -2.629 1.00 1.00 H new ATOM 0 HB2 TYR A 62 -1.454 9.030 -1.428 1.00 1.21 H new ATOM 0 HB3 TYR A 62 0.211 9.502 -1.705 1.00 1.21 H new ATOM 0 HD1 TYR A 62 0.888 10.536 -3.907 1.00 2.62 H new ATOM 0 HD2 TYR A 62 -3.206 9.826 -2.813 1.00 1.77 H new ATOM 0 HE1 TYR A 62 0.132 12.077 -5.707 1.00 3.14 H new ATOM 0 HE2 TYR A 62 -3.964 11.281 -4.671 1.00 1.91 H new ATOM 0 HH TYR A 62 -3.377 12.463 -6.443 1.00 2.90 H new