USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 254 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 7 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 11 GLN : amide:sc= -2.29 K(o=-2.3,f=-3.4) USER MOD Set 2.1: A 4 THR OG1 : rot -80:sc= 0.693 USER MOD Set 2.2: A 47 LYS NZ :NH3+ 167:sc= 0.784 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -120:sc= -0.0461 USER MOD Single : A 12 ASN : amide:sc= -0.53 K(o=-0.53,f=-4.2!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc=-0.00319 X(o=-0.0032,f=-0.38) USER MOD Single : A 24 GLN : amide:sc= -0.356 K(o=-0.36,f=-3.4!) USER MOD Single : A 26 ASN : amide:sc= -0.219 K(o=-0.22,f=-1.8) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN :FLIP amide:sc= 0.783 F(o=-1.2,f=0.78) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0155 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.153 USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 3 -8.007 7.954 -3.102 1.00 0.80 N ATOM 34 CA TYR A 3 -6.703 7.421 -3.466 1.00 0.56 C ATOM 35 C TYR A 3 -6.867 6.422 -4.614 1.00 0.54 C ATOM 36 O TYR A 3 -7.993 6.182 -5.045 1.00 0.68 O ATOM 37 CB TYR A 3 -6.034 6.780 -2.247 1.00 0.95 C ATOM 38 CG TYR A 3 -5.992 7.666 -1.020 1.00 0.63 C ATOM 39 CD1 TYR A 3 -4.975 8.624 -0.849 1.00 1.22 C ATOM 40 CD2 TYR A 3 -7.042 7.595 -0.093 1.00 0.75 C ATOM 41 CE1 TYR A 3 -5.019 9.500 0.251 1.00 1.63 C ATOM 42 CE2 TYR A 3 -7.020 8.384 1.064 1.00 0.98 C ATOM 43 CZ TYR A 3 -6.047 9.380 1.201 1.00 1.42 C ATOM 44 OH TYR A 3 -6.171 10.282 2.214 1.00 2.15 O ATOM 0 HA TYR A 3 -6.054 8.228 -3.805 1.00 0.56 H new ATOM 0 HB2 TYR A 3 -6.564 5.860 -1.998 1.00 0.95 H new ATOM 0 HB3 TYR A 3 -5.015 6.499 -2.513 1.00 0.95 H new ATOM 0 HD1 TYR A 3 -4.164 8.686 -1.559 1.00 1.22 H new ATOM 0 HD2 TYR A 3 -7.872 6.928 -0.272 1.00 0.75 H new ATOM 0 HE1 TYR A 3 -4.264 10.264 0.365 1.00 1.63 H new ATOM 0 HE2 TYR A 3 -7.749 8.225 1.845 1.00 0.98 H new ATOM 0 HH TYR A 3 -6.939 10.042 2.774 1.00 2.15 H new ATOM 54 N THR A 4 -5.762 5.848 -5.107 1.00 0.52 N ATOM 55 CA THR A 4 -5.756 4.902 -6.220 1.00 0.50 C ATOM 56 C THR A 4 -5.076 3.599 -5.793 1.00 0.41 C ATOM 57 O THR A 4 -4.418 3.573 -4.750 1.00 0.40 O ATOM 58 CB THR A 4 -5.078 5.547 -7.449 1.00 0.68 C ATOM 59 OG1 THR A 4 -3.688 5.814 -7.249 1.00 0.91 O ATOM 60 CG2 THR A 4 -5.800 6.851 -7.810 1.00 0.77 C ATOM 0 H THR A 4 -4.831 6.035 -4.733 1.00 0.52 H new ATOM 0 HA THR A 4 -6.778 4.653 -6.505 1.00 0.50 H new ATOM 0 HB THR A 4 -5.151 4.826 -8.263 1.00 0.68 H new ATOM 0 HG1 THR A 4 -3.585 6.642 -6.736 1.00 0.91 H new ATOM 0 HG21 THR A 4 -5.320 7.305 -8.677 1.00 0.77 H new ATOM 0 HG22 THR A 4 -6.843 6.637 -8.043 1.00 0.77 H new ATOM 0 HG23 THR A 4 -5.751 7.540 -6.967 1.00 0.77 H new ATOM 68 N ASP A 5 -5.212 2.535 -6.593 1.00 0.41 N ATOM 69 CA ASP A 5 -4.567 1.251 -6.336 1.00 0.41 C ATOM 70 C ASP A 5 -3.044 1.381 -6.332 1.00 0.37 C ATOM 71 O ASP A 5 -2.508 2.415 -6.749 1.00 0.37 O ATOM 72 CB ASP A 5 -5.012 0.210 -7.372 1.00 0.49 C ATOM 73 CG ASP A 5 -6.434 -0.267 -7.127 1.00 0.66 C ATOM 74 OD1 ASP A 5 -7.343 0.529 -7.448 1.00 1.48 O ATOM 75 OD2 ASP A 5 -6.578 -1.410 -6.644 1.00 1.67 O ATOM 0 H ASP A 5 -5.778 2.545 -7.442 1.00 0.41 H new ATOM 0 HA ASP A 5 -4.876 0.917 -5.346 1.00 0.41 H new ATOM 0 HB2 ASP A 5 -4.941 0.640 -8.371 1.00 0.49 H new ATOM 0 HB3 ASP A 5 -4.334 -0.643 -7.343 1.00 0.49 H new ATOM 80 N CYS A 6 -2.330 0.340 -5.872 1.00 0.48 N ATOM 81 CA CYS A 6 -0.873 0.426 -5.811 1.00 0.39 C ATOM 82 C CYS A 6 -0.318 0.067 -7.181 1.00 0.40 C ATOM 83 O CYS A 6 -0.929 -0.687 -7.933 1.00 0.60 O ATOM 84 CB CYS A 6 -0.227 -0.418 -4.699 1.00 0.55 C ATOM 85 SG CYS A 6 -0.396 0.140 -2.980 1.00 1.25 S ATOM 0 H CYS A 6 -2.728 -0.542 -5.548 1.00 0.48 H new ATOM 0 HA CYS A 6 -0.615 1.451 -5.544 1.00 0.39 H new ATOM 0 HB2 CYS A 6 -0.641 -1.424 -4.763 1.00 0.55 H new ATOM 0 HB3 CYS A 6 0.838 -0.497 -4.919 1.00 0.55 H new ATOM 90 N THR A 7 0.842 0.640 -7.502 1.00 0.57 N ATOM 91 CA THR A 7 1.475 0.505 -8.806 1.00 0.91 C ATOM 92 C THR A 7 2.730 -0.374 -8.731 1.00 0.83 C ATOM 93 O THR A 7 3.136 -0.946 -9.741 1.00 0.97 O ATOM 94 CB THR A 7 1.752 1.902 -9.375 1.00 1.29 C ATOM 95 OG1 THR A 7 2.637 2.611 -8.537 1.00 1.36 O ATOM 96 CG2 THR A 7 0.455 2.716 -9.472 1.00 1.52 C ATOM 0 H THR A 7 1.373 1.219 -6.851 1.00 0.57 H new ATOM 0 HA THR A 7 0.801 -0.009 -9.491 1.00 0.91 H new ATOM 0 HB THR A 7 2.189 1.768 -10.365 1.00 1.29 H new ATOM 0 HG1 THR A 7 2.804 3.499 -8.915 1.00 1.36 H new ATOM 0 HG21 THR A 7 0.675 3.703 -9.878 1.00 1.52 H new ATOM 0 HG22 THR A 7 -0.249 2.203 -10.127 1.00 1.52 H new ATOM 0 HG23 THR A 7 0.016 2.821 -8.480 1.00 1.52 H new ATOM 104 N GLU A 8 3.309 -0.525 -7.532 1.00 0.74 N ATOM 105 CA GLU A 8 4.477 -1.345 -7.263 1.00 0.65 C ATOM 106 C GLU A 8 4.339 -1.981 -5.871 1.00 0.54 C ATOM 107 O GLU A 8 3.702 -1.404 -4.988 1.00 0.58 O ATOM 108 CB GLU A 8 5.740 -0.484 -7.405 1.00 0.68 C ATOM 109 CG GLU A 8 5.654 0.886 -6.737 1.00 0.99 C ATOM 110 CD GLU A 8 6.867 1.731 -7.103 1.00 1.58 C ATOM 111 OE1 GLU A 8 6.784 2.411 -8.147 1.00 2.60 O ATOM 112 OE2 GLU A 8 7.868 1.636 -6.361 1.00 2.22 O ATOM 0 H GLU A 8 2.956 -0.057 -6.697 1.00 0.74 H new ATOM 0 HA GLU A 8 4.559 -2.160 -7.982 1.00 0.65 H new ATOM 0 HB2 GLU A 8 6.584 -1.028 -6.981 1.00 0.68 H new ATOM 0 HB3 GLU A 8 5.951 -0.344 -8.465 1.00 0.68 H new ATOM 0 HG2 GLU A 8 4.741 1.394 -7.049 1.00 0.99 H new ATOM 0 HG3 GLU A 8 5.598 0.767 -5.655 1.00 0.99 H new ATOM 119 N SER A 9 4.882 -3.193 -5.691 1.00 0.48 N ATOM 120 CA SER A 9 4.918 -3.882 -4.407 1.00 0.41 C ATOM 121 C SER A 9 5.859 -3.176 -3.439 1.00 0.32 C ATOM 122 O SER A 9 6.765 -2.454 -3.843 1.00 0.51 O ATOM 123 CB SER A 9 5.403 -5.330 -4.583 1.00 0.51 C ATOM 124 OG SER A 9 4.330 -6.160 -4.958 1.00 0.61 O ATOM 0 H SER A 9 5.313 -3.724 -6.448 1.00 0.48 H new ATOM 0 HA SER A 9 3.905 -3.875 -4.005 1.00 0.41 H new ATOM 0 HB2 SER A 9 6.185 -5.370 -5.341 1.00 0.51 H new ATOM 0 HB3 SER A 9 5.843 -5.690 -3.653 1.00 0.51 H new ATOM 0 HG SER A 9 4.210 -6.863 -4.286 1.00 0.61 H new ATOM 130 N GLY A 10 5.664 -3.442 -2.146 1.00 0.29 N ATOM 131 CA GLY A 10 6.494 -2.873 -1.098 1.00 0.37 C ATOM 132 C GLY A 10 6.153 -1.403 -0.874 1.00 0.38 C ATOM 133 O GLY A 10 6.918 -0.688 -0.227 1.00 0.49 O ATOM 0 H GLY A 10 4.926 -4.057 -1.803 1.00 0.29 H new ATOM 0 HA2 GLY A 10 6.350 -3.429 -0.172 1.00 0.37 H new ATOM 0 HA3 GLY A 10 7.546 -2.970 -1.368 1.00 0.37 H new ATOM 137 N GLN A 11 5.006 -0.959 -1.401 1.00 0.43 N ATOM 138 CA GLN A 11 4.637 0.442 -1.444 1.00 0.39 C ATOM 139 C GLN A 11 3.359 0.667 -0.670 1.00 0.37 C ATOM 140 O GLN A 11 2.577 -0.253 -0.485 1.00 0.68 O ATOM 141 CB GLN A 11 4.405 0.869 -2.895 1.00 0.48 C ATOM 142 CG GLN A 11 4.611 2.366 -3.100 1.00 0.81 C ATOM 143 CD GLN A 11 4.437 2.816 -4.531 1.00 0.90 C ATOM 144 OE1 GLN A 11 5.353 3.374 -5.113 1.00 2.34 O ATOM 145 NE2 GLN A 11 3.249 2.651 -5.105 1.00 1.24 N ATOM 0 H GLN A 11 4.307 -1.578 -1.812 1.00 0.43 H new ATOM 0 HA GLN A 11 5.444 1.027 -1.003 1.00 0.39 H new ATOM 0 HB2 GLN A 11 5.085 0.319 -3.546 1.00 0.48 H new ATOM 0 HB3 GLN A 11 3.391 0.600 -3.192 1.00 0.48 H new ATOM 0 HG2 GLN A 11 3.907 2.910 -2.470 1.00 0.81 H new ATOM 0 HG3 GLN A 11 5.612 2.635 -2.764 1.00 0.81 H new ATOM 0 HE21 GLN A 11 2.499 2.181 -4.598 1.00 1.24 H new ATOM 0 HE22 GLN A 11 3.088 2.994 -6.052 1.00 1.24 H new ATOM 154 N ASN A 12 3.129 1.897 -0.245 1.00 0.34 N ATOM 155 CA ASN A 12 1.999 2.256 0.588 1.00 0.36 C ATOM 156 C ASN A 12 1.354 3.537 0.083 1.00 0.31 C ATOM 157 O ASN A 12 1.740 4.082 -0.952 1.00 0.32 O ATOM 158 CB ASN A 12 2.449 2.320 2.053 1.00 0.44 C ATOM 159 CG ASN A 12 3.354 3.483 2.427 1.00 0.46 C ATOM 160 OD1 ASN A 12 3.539 4.439 1.684 1.00 0.56 O ATOM 161 ND2 ASN A 12 3.966 3.366 3.599 1.00 0.75 N ATOM 0 H ASN A 12 3.733 2.686 -0.474 1.00 0.34 H new ATOM 0 HA ASN A 12 1.222 1.494 0.530 1.00 0.36 H new ATOM 0 HB2 ASN A 12 1.560 2.361 2.683 1.00 0.44 H new ATOM 0 HB3 ASN A 12 2.967 1.392 2.293 1.00 0.44 H new ATOM 0 HD21 ASN A 12 4.617 4.088 3.909 1.00 0.75 H new ATOM 0 HD22 ASN A 12 3.785 2.554 4.190 1.00 0.75 H new ATOM 168 N LEU A 13 0.347 3.997 0.824 1.00 0.33 N ATOM 169 CA LEU A 13 -0.401 5.202 0.523 1.00 0.37 C ATOM 170 C LEU A 13 -1.201 5.004 -0.765 1.00 0.37 C ATOM 171 O LEU A 13 -1.319 5.899 -1.600 1.00 0.44 O ATOM 172 CB LEU A 13 0.572 6.392 0.503 1.00 0.49 C ATOM 173 CG LEU A 13 0.036 7.666 1.169 1.00 0.82 C ATOM 174 CD1 LEU A 13 -0.436 7.402 2.607 1.00 1.49 C ATOM 175 CD2 LEU A 13 1.186 8.677 1.200 1.00 2.37 C ATOM 0 H LEU A 13 0.026 3.526 1.670 1.00 0.33 H new ATOM 0 HA LEU A 13 -1.143 5.423 1.291 1.00 0.37 H new ATOM 0 HB2 LEU A 13 1.495 6.098 1.002 1.00 0.49 H new ATOM 0 HB3 LEU A 13 0.827 6.619 -0.532 1.00 0.49 H new ATOM 0 HG LEU A 13 -0.820 8.035 0.605 1.00 0.82 H new ATOM 0 HD11 LEU A 13 -0.808 8.329 3.044 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -1.234 6.659 2.598 1.00 1.49 H new ATOM 0 HD13 LEU A 13 0.399 7.030 3.201 1.00 1.49 H new ATOM 0 HD21 LEU A 13 0.846 9.601 1.668 1.00 2.37 H new ATOM 0 HD22 LEU A 13 2.017 8.265 1.772 1.00 2.37 H new ATOM 0 HD23 LEU A 13 1.515 8.885 0.182 1.00 2.37 H new ATOM 187 N CYS A 14 -1.761 3.800 -0.909 1.00 0.39 N ATOM 188 CA CYS A 14 -2.513 3.359 -2.065 1.00 0.41 C ATOM 189 C CYS A 14 -3.478 2.258 -1.615 1.00 0.36 C ATOM 190 O CYS A 14 -3.271 1.635 -0.568 1.00 0.37 O ATOM 191 CB CYS A 14 -1.571 2.993 -3.233 1.00 0.45 C ATOM 192 SG CYS A 14 0.018 2.162 -2.913 1.00 0.91 S ATOM 0 H CYS A 14 -1.694 3.083 -0.187 1.00 0.39 H new ATOM 0 HA CYS A 14 -3.127 4.160 -2.478 1.00 0.41 H new ATOM 0 HB2 CYS A 14 -2.136 2.356 -3.914 1.00 0.45 H new ATOM 0 HB3 CYS A 14 -1.349 3.916 -3.769 1.00 0.45 H new ATOM 197 N LEU A 15 -4.588 2.116 -2.347 1.00 0.31 N ATOM 198 CA LEU A 15 -5.691 1.215 -2.041 1.00 0.24 C ATOM 199 C LEU A 15 -5.259 -0.203 -2.411 1.00 0.39 C ATOM 200 O LEU A 15 -5.071 -0.523 -3.578 1.00 0.85 O ATOM 201 CB LEU A 15 -6.958 1.647 -2.806 1.00 0.23 C ATOM 202 CG LEU A 15 -7.398 3.099 -2.537 1.00 0.26 C ATOM 203 CD1 LEU A 15 -8.658 3.440 -3.341 1.00 0.33 C ATOM 204 CD2 LEU A 15 -7.733 3.332 -1.064 1.00 0.29 C ATOM 0 H LEU A 15 -4.743 2.650 -3.202 1.00 0.31 H new ATOM 0 HA LEU A 15 -5.935 1.248 -0.979 1.00 0.24 H new ATOM 0 HB2 LEU A 15 -6.782 1.525 -3.875 1.00 0.23 H new ATOM 0 HB3 LEU A 15 -7.775 0.977 -2.539 1.00 0.23 H new ATOM 0 HG LEU A 15 -6.559 3.729 -2.831 1.00 0.26 H new ATOM 0 HD11 LEU A 15 -8.952 4.470 -3.137 1.00 0.33 H new ATOM 0 HD12 LEU A 15 -8.453 3.325 -4.405 1.00 0.33 H new ATOM 0 HD13 LEU A 15 -9.466 2.768 -3.053 1.00 0.33 H new ATOM 0 HD21 LEU A 15 -8.038 4.368 -0.920 1.00 0.29 H new ATOM 0 HD22 LEU A 15 -8.546 2.670 -0.767 1.00 0.29 H new ATOM 0 HD23 LEU A 15 -6.854 3.124 -0.454 1.00 0.29 H new ATOM 216 N CYS A 16 -5.020 -1.036 -1.407 1.00 0.37 N ATOM 217 CA CYS A 16 -4.420 -2.352 -1.581 1.00 0.39 C ATOM 218 C CYS A 16 -5.484 -3.425 -1.377 1.00 0.42 C ATOM 219 O CYS A 16 -5.833 -4.152 -2.303 1.00 0.54 O ATOM 220 CB CYS A 16 -3.295 -2.515 -0.566 1.00 0.38 C ATOM 221 SG CYS A 16 -2.342 -4.035 -0.762 1.00 0.44 S ATOM 0 H CYS A 16 -5.240 -0.814 -0.436 1.00 0.37 H new ATOM 0 HA CYS A 16 -4.013 -2.453 -2.587 1.00 0.39 H new ATOM 0 HB2 CYS A 16 -2.620 -1.663 -0.647 1.00 0.38 H new ATOM 0 HB3 CYS A 16 -3.719 -2.491 0.438 1.00 0.38 H new ATOM 226 N GLU A 17 -6.026 -3.480 -0.158 1.00 0.42 N ATOM 227 CA GLU A 17 -7.204 -4.267 0.165 1.00 0.51 C ATOM 228 C GLU A 17 -8.462 -3.413 -0.006 1.00 0.44 C ATOM 229 O GLU A 17 -8.839 -2.651 0.884 1.00 0.49 O ATOM 230 CB GLU A 17 -7.075 -4.830 1.582 1.00 0.65 C ATOM 231 CG GLU A 17 -6.147 -6.048 1.546 1.00 1.04 C ATOM 232 CD GLU A 17 -6.006 -6.680 2.917 1.00 1.87 C ATOM 233 OE1 GLU A 17 -6.852 -7.543 3.234 1.00 2.90 O ATOM 234 OE2 GLU A 17 -5.051 -6.271 3.612 1.00 2.76 O ATOM 0 H GLU A 17 -5.648 -2.969 0.640 1.00 0.42 H new ATOM 0 HA GLU A 17 -7.288 -5.112 -0.518 1.00 0.51 H new ATOM 0 HB2 GLU A 17 -6.676 -4.071 2.255 1.00 0.65 H new ATOM 0 HB3 GLU A 17 -8.055 -5.113 1.966 1.00 0.65 H new ATOM 0 HG2 GLU A 17 -6.538 -6.784 0.843 1.00 1.04 H new ATOM 0 HG3 GLU A 17 -5.165 -5.748 1.180 1.00 1.04 H new ATOM 241 N GLY A 18 -9.134 -3.561 -1.148 1.00 0.40 N ATOM 242 CA GLY A 18 -10.403 -2.897 -1.404 1.00 0.41 C ATOM 243 C GLY A 18 -10.232 -1.384 -1.326 1.00 0.35 C ATOM 244 O GLY A 18 -9.303 -0.837 -1.909 1.00 0.33 O ATOM 0 H GLY A 18 -8.810 -4.145 -1.919 1.00 0.40 H new ATOM 0 HA2 GLY A 18 -10.776 -3.178 -2.389 1.00 0.41 H new ATOM 0 HA3 GLY A 18 -11.146 -3.224 -0.677 1.00 0.41 H new ATOM 248 N SER A 19 -11.106 -0.708 -0.574 1.00 0.44 N ATOM 249 CA SER A 19 -11.007 0.729 -0.347 1.00 0.47 C ATOM 250 C SER A 19 -10.114 1.036 0.867 1.00 0.48 C ATOM 251 O SER A 19 -10.021 2.187 1.285 1.00 0.58 O ATOM 252 CB SER A 19 -12.418 1.308 -0.147 1.00 0.58 C ATOM 253 OG SER A 19 -12.606 2.509 -0.872 1.00 0.61 O ATOM 0 H SER A 19 -11.900 -1.146 -0.107 1.00 0.44 H new ATOM 0 HA SER A 19 -10.546 1.196 -1.217 1.00 0.47 H new ATOM 0 HB2 SER A 19 -13.159 0.574 -0.463 1.00 0.58 H new ATOM 0 HB3 SER A 19 -12.586 1.495 0.914 1.00 0.58 H new ATOM 0 HG SER A 19 -13.514 2.844 -0.720 1.00 0.61 H new ATOM 259 N ASN A 20 -9.482 0.032 1.477 1.00 0.47 N ATOM 260 CA ASN A 20 -8.675 0.245 2.669 1.00 0.52 C ATOM 261 C ASN A 20 -7.316 0.790 2.230 1.00 0.39 C ATOM 262 O ASN A 20 -6.600 0.147 1.459 1.00 0.33 O ATOM 263 CB ASN A 20 -8.505 -1.043 3.486 1.00 0.65 C ATOM 264 CG ASN A 20 -9.800 -1.825 3.708 1.00 0.88 C ATOM 265 OD1 ASN A 20 -10.895 -1.269 3.690 1.00 1.32 O ATOM 266 ND2 ASN A 20 -9.689 -3.133 3.924 1.00 1.67 N ATOM 0 H ASN A 20 -9.517 -0.937 1.161 1.00 0.47 H new ATOM 0 HA ASN A 20 -9.180 0.959 3.320 1.00 0.52 H new ATOM 0 HB2 ASN A 20 -7.787 -1.688 2.979 1.00 0.65 H new ATOM 0 HB3 ASN A 20 -8.077 -0.790 4.456 1.00 0.65 H new ATOM 0 HD21 ASN A 20 -10.525 -3.697 4.079 1.00 1.67 H new ATOM 0 HD22 ASN A 20 -8.768 -3.572 3.934 1.00 1.67 H new ATOM 273 N VAL A 21 -6.967 1.987 2.700 1.00 0.45 N ATOM 274 CA VAL A 21 -5.748 2.666 2.297 1.00 0.38 C ATOM 275 C VAL A 21 -4.600 2.138 3.152 1.00 0.41 C ATOM 276 O VAL A 21 -4.670 2.195 4.381 1.00 0.56 O ATOM 277 CB VAL A 21 -5.889 4.189 2.465 1.00 0.56 C ATOM 278 CG1 VAL A 21 -4.758 4.896 1.699 1.00 1.84 C ATOM 279 CG2 VAL A 21 -7.250 4.735 2.003 1.00 2.59 C ATOM 0 H VAL A 21 -7.527 2.510 3.373 1.00 0.45 H new ATOM 0 HA VAL A 21 -5.549 2.470 1.243 1.00 0.38 H new ATOM 0 HB VAL A 21 -5.820 4.395 3.533 1.00 0.56 H new ATOM 0 HG11 VAL A 21 -4.857 5.975 1.818 1.00 1.84 H new ATOM 0 HG12 VAL A 21 -3.794 4.575 2.094 1.00 1.84 H new ATOM 0 HG13 VAL A 21 -4.820 4.640 0.641 1.00 1.84 H new ATOM 0 HG21 VAL A 21 -7.278 5.815 2.151 1.00 2.59 H new ATOM 0 HG22 VAL A 21 -7.393 4.510 0.946 1.00 2.59 H new ATOM 0 HG23 VAL A 21 -8.045 4.268 2.584 1.00 2.59 H new ATOM 289 N CYS A 22 -3.536 1.640 2.522 1.00 0.34 N ATOM 290 CA CYS A 22 -2.398 1.134 3.275 1.00 0.36 C ATOM 291 C CYS A 22 -1.579 2.321 3.798 1.00 0.42 C ATOM 292 O CYS A 22 -0.687 2.801 3.108 1.00 0.46 O ATOM 293 CB CYS A 22 -1.585 0.181 2.389 1.00 0.34 C ATOM 294 SG CYS A 22 -0.563 -0.999 3.300 1.00 0.34 S ATOM 0 H CYS A 22 -3.442 1.578 1.508 1.00 0.34 H new ATOM 0 HA CYS A 22 -2.722 0.559 4.142 1.00 0.36 H new ATOM 0 HB2 CYS A 22 -2.271 -0.371 1.746 1.00 0.34 H new ATOM 0 HB3 CYS A 22 -0.942 0.771 1.736 1.00 0.34 H new ATOM 299 N GLY A 23 -1.928 2.862 4.969 1.00 0.59 N ATOM 300 CA GLY A 23 -1.234 4.009 5.559 1.00 0.78 C ATOM 301 C GLY A 23 0.227 3.705 5.933 1.00 0.58 C ATOM 302 O GLY A 23 0.668 2.558 5.870 1.00 0.46 O ATOM 0 H GLY A 23 -2.702 2.515 5.536 1.00 0.59 H new ATOM 0 HA2 GLY A 23 -1.257 4.841 4.855 1.00 0.78 H new ATOM 0 HA3 GLY A 23 -1.771 4.331 6.451 1.00 0.78 H new ATOM 306 N GLN A 24 0.990 4.733 6.332 1.00 0.65 N ATOM 307 CA GLN A 24 2.356 4.553 6.820 1.00 0.55 C ATOM 308 C GLN A 24 2.437 3.522 7.951 1.00 0.38 C ATOM 309 O GLN A 24 1.489 3.341 8.709 1.00 0.43 O ATOM 310 CB GLN A 24 2.969 5.880 7.306 1.00 0.79 C ATOM 311 CG GLN A 24 3.949 6.496 6.300 1.00 2.06 C ATOM 312 CD GLN A 24 3.236 7.316 5.232 1.00 2.85 C ATOM 313 OE1 GLN A 24 2.319 6.835 4.576 1.00 4.00 O ATOM 314 NE2 GLN A 24 3.639 8.572 5.061 1.00 3.65 N ATOM 0 H GLN A 24 0.676 5.704 6.324 1.00 0.65 H new ATOM 0 HA GLN A 24 2.928 4.184 5.969 1.00 0.55 H new ATOM 0 HB2 GLN A 24 2.168 6.592 7.505 1.00 0.79 H new ATOM 0 HB3 GLN A 24 3.486 5.710 8.250 1.00 0.79 H new ATOM 0 HG2 GLN A 24 4.660 7.131 6.829 1.00 2.06 H new ATOM 0 HG3 GLN A 24 4.524 5.703 5.823 1.00 2.06 H new ATOM 0 HE21 GLN A 24 4.405 8.943 5.623 1.00 3.65 H new ATOM 0 HE22 GLN A 24 3.182 9.164 4.368 1.00 3.65 H new ATOM 323 N GLY A 25 3.603 2.875 8.064 1.00 0.40 N ATOM 324 CA GLY A 25 3.841 1.780 9.000 1.00 0.48 C ATOM 325 C GLY A 25 3.417 0.430 8.415 1.00 0.47 C ATOM 326 O GLY A 25 3.663 -0.613 9.017 1.00 0.68 O ATOM 0 H GLY A 25 4.419 3.105 7.496 1.00 0.40 H new ATOM 0 HA2 GLY A 25 4.899 1.747 9.260 1.00 0.48 H new ATOM 0 HA3 GLY A 25 3.292 1.965 9.923 1.00 0.48 H new ATOM 330 N ASN A 26 2.803 0.458 7.232 1.00 0.35 N ATOM 331 CA ASN A 26 2.285 -0.659 6.471 1.00 0.31 C ATOM 332 C ASN A 26 2.766 -0.511 5.023 1.00 0.29 C ATOM 333 O ASN A 26 3.092 0.606 4.602 1.00 0.47 O ATOM 334 CB ASN A 26 0.743 -0.650 6.515 1.00 0.40 C ATOM 335 CG ASN A 26 0.111 -0.446 7.898 1.00 0.54 C ATOM 336 OD1 ASN A 26 0.382 0.506 8.618 1.00 1.28 O ATOM 337 ND2 ASN A 26 -0.758 -1.373 8.298 1.00 1.22 N ATOM 0 H ASN A 26 2.646 1.342 6.748 1.00 0.35 H new ATOM 0 HA ASN A 26 2.638 -1.601 6.891 1.00 0.31 H new ATOM 0 HB2 ASN A 26 0.385 0.139 5.854 1.00 0.40 H new ATOM 0 HB3 ASN A 26 0.382 -1.595 6.108 1.00 0.40 H new ATOM 0 HD21 ASN A 26 -1.204 -1.293 9.212 1.00 1.22 H new ATOM 0 HD22 ASN A 26 -0.977 -2.163 7.691 1.00 1.22 H new ATOM 344 N LYS A 27 2.805 -1.619 4.266 1.00 0.24 N ATOM 345 CA LYS A 27 3.111 -1.657 2.852 1.00 0.35 C ATOM 346 C LYS A 27 2.211 -2.697 2.173 1.00 0.26 C ATOM 347 O LYS A 27 1.795 -3.674 2.796 1.00 0.30 O ATOM 348 CB LYS A 27 4.611 -1.925 2.657 1.00 0.67 C ATOM 349 CG LYS A 27 4.969 -3.416 2.663 1.00 1.33 C ATOM 350 CD LYS A 27 6.292 -3.753 3.366 1.00 1.33 C ATOM 351 CE LYS A 27 6.256 -5.222 3.831 1.00 1.52 C ATOM 352 NZ LYS A 27 7.220 -5.507 4.911 1.00 2.31 N ATOM 0 H LYS A 27 2.614 -2.544 4.651 1.00 0.24 H new ATOM 0 HA LYS A 27 2.904 -0.697 2.379 1.00 0.35 H new ATOM 0 HB2 LYS A 27 4.931 -1.486 1.712 1.00 0.67 H new ATOM 0 HB3 LYS A 27 5.168 -1.422 3.447 1.00 0.67 H new ATOM 0 HG2 LYS A 27 4.164 -3.968 3.149 1.00 1.33 H new ATOM 0 HG3 LYS A 27 5.020 -3.768 1.633 1.00 1.33 H new ATOM 0 HD2 LYS A 27 7.130 -3.594 2.687 1.00 1.33 H new ATOM 0 HD3 LYS A 27 6.443 -3.092 4.219 1.00 1.33 H new ATOM 0 HE2 LYS A 27 5.251 -5.464 4.175 1.00 1.52 H new ATOM 0 HE3 LYS A 27 6.467 -5.872 2.982 1.00 1.52 H new ATOM 0 HZ1 LYS A 27 7.151 -6.509 5.183 1.00 2.31 H new ATOM 0 HZ2 LYS A 27 8.184 -5.304 4.578 1.00 2.31 H new ATOM 0 HZ3 LYS A 27 7.005 -4.909 5.735 1.00 2.31 H new ATOM 366 N CYS A 28 1.937 -2.485 0.892 1.00 0.27 N ATOM 367 CA CYS A 28 1.138 -3.326 0.026 1.00 0.24 C ATOM 368 C CYS A 28 2.063 -4.186 -0.814 1.00 0.25 C ATOM 369 O CYS A 28 3.005 -3.673 -1.421 1.00 0.39 O ATOM 370 CB CYS A 28 0.284 -2.473 -0.905 1.00 0.34 C ATOM 371 SG CYS A 28 -0.788 -3.433 -2.005 1.00 0.41 S ATOM 0 H CYS A 28 2.294 -1.664 0.403 1.00 0.27 H new ATOM 0 HA CYS A 28 0.486 -3.948 0.640 1.00 0.24 H new ATOM 0 HB2 CYS A 28 -0.333 -1.805 -0.305 1.00 0.34 H new ATOM 0 HB3 CYS A 28 0.939 -1.845 -1.509 1.00 0.34 H new ATOM 376 N ILE A 29 1.806 -5.489 -0.846 1.00 0.22 N ATOM 377 CA ILE A 29 2.505 -6.393 -1.746 1.00 0.26 C ATOM 378 C ILE A 29 1.540 -6.688 -2.898 1.00 0.29 C ATOM 379 O ILE A 29 0.548 -7.383 -2.683 1.00 0.45 O ATOM 380 CB ILE A 29 2.952 -7.634 -0.952 1.00 0.36 C ATOM 381 CG1 ILE A 29 3.853 -7.264 0.243 1.00 0.54 C ATOM 382 CG2 ILE A 29 3.650 -8.679 -1.832 1.00 0.47 C ATOM 383 CD1 ILE A 29 5.049 -6.372 -0.118 1.00 1.28 C ATOM 0 H ILE A 29 1.112 -5.944 -0.253 1.00 0.22 H new ATOM 0 HA ILE A 29 3.417 -5.974 -2.171 1.00 0.26 H new ATOM 0 HB ILE A 29 2.035 -8.081 -0.567 1.00 0.36 H new ATOM 0 HG12 ILE A 29 3.249 -6.755 0.994 1.00 0.54 H new ATOM 0 HG13 ILE A 29 4.224 -8.181 0.700 1.00 0.54 H new ATOM 0 HG21 ILE A 29 3.944 -9.532 -1.220 1.00 0.47 H new ATOM 0 HG22 ILE A 29 2.967 -9.011 -2.614 1.00 0.47 H new ATOM 0 HG23 ILE A 29 4.536 -8.237 -2.288 1.00 0.47 H new ATOM 0 HD11 ILE A 29 5.629 -6.160 0.780 1.00 1.28 H new ATOM 0 HD12 ILE A 29 5.679 -6.885 -0.845 1.00 1.28 H new ATOM 0 HD13 ILE A 29 4.689 -5.437 -0.546 1.00 1.28 H new ATOM 395 N LEU A 30 1.800 -6.133 -4.093 1.00 0.36 N ATOM 396 CA LEU A 30 1.008 -6.325 -5.305 1.00 0.50 C ATOM 397 C LEU A 30 1.168 -7.748 -5.823 1.00 0.67 C ATOM 398 O LEU A 30 1.815 -7.991 -6.840 1.00 1.53 O ATOM 399 CB LEU A 30 1.431 -5.337 -6.402 1.00 0.70 C ATOM 400 CG LEU A 30 0.934 -3.907 -6.184 1.00 1.11 C ATOM 401 CD1 LEU A 30 1.414 -3.073 -7.367 1.00 2.18 C ATOM 402 CD2 LEU A 30 -0.595 -3.859 -6.158 1.00 1.91 C ATOM 0 H LEU A 30 2.599 -5.516 -4.240 1.00 0.36 H new ATOM 0 HA LEU A 30 -0.036 -6.144 -5.051 1.00 0.50 H new ATOM 0 HB2 LEU A 30 2.519 -5.326 -6.465 1.00 0.70 H new ATOM 0 HB3 LEU A 30 1.060 -5.696 -7.362 1.00 0.70 H new ATOM 0 HG LEU A 30 1.313 -3.531 -5.234 1.00 1.11 H new ATOM 0 HD11 LEU A 30 1.078 -2.043 -7.247 1.00 2.18 H new ATOM 0 HD12 LEU A 30 2.503 -3.096 -7.411 1.00 2.18 H new ATOM 0 HD13 LEU A 30 1.005 -3.483 -8.291 1.00 2.18 H new ATOM 0 HD21 LEU A 30 -0.924 -2.832 -6.002 1.00 1.91 H new ATOM 0 HD22 LEU A 30 -0.987 -4.225 -7.107 1.00 1.91 H new ATOM 0 HD23 LEU A 30 -0.965 -4.486 -5.347 1.00 1.91 H new ATOM 488 N ASN A 37 -2.880 -8.887 -3.905 1.00 1.02 N ATOM 489 CA ASN A 37 -2.703 -7.617 -3.192 1.00 0.56 C ATOM 490 C ASN A 37 -3.054 -7.683 -1.695 1.00 0.37 C ATOM 491 O ASN A 37 -4.207 -7.846 -1.323 1.00 0.61 O ATOM 492 CB ASN A 37 -3.519 -6.477 -3.823 1.00 0.74 C ATOM 493 CG ASN A 37 -3.436 -6.404 -5.347 1.00 1.48 C ATOM 494 OD1 ASN A 37 -3.351 -5.201 -5.901 1.00 2.41 O flip ATOM 495 ND2 ASN A 37 -3.474 -7.421 -6.035 1.00 1.62 N flip ATOM 0 HA ASN A 37 -1.636 -7.414 -3.285 1.00 0.56 H new ATOM 0 HB2 ASN A 37 -4.564 -6.592 -3.534 1.00 0.74 H new ATOM 0 HB3 ASN A 37 -3.176 -5.529 -3.408 1.00 0.74 H new ATOM 0 HD21 ASN A 37 -3.539 -8.336 -5.589 1.00 1.62 H new ATOM 0 HD22 ASN A 37 -3.440 -7.350 -7.052 1.00 1.62 H new ATOM 502 N GLN A 38 -2.012 -7.589 -0.834 1.00 0.30 N ATOM 503 CA GLN A 38 -2.143 -7.642 0.628 1.00 0.31 C ATOM 504 C GLN A 38 -1.438 -6.449 1.267 1.00 0.28 C ATOM 505 O GLN A 38 -0.305 -6.162 0.882 1.00 0.38 O ATOM 506 CB GLN A 38 -1.580 -8.966 1.170 1.00 0.56 C ATOM 507 CG GLN A 38 -0.072 -9.171 0.969 1.00 1.61 C ATOM 508 CD GLN A 38 0.422 -10.475 1.588 1.00 1.81 C ATOM 509 OE1 GLN A 38 0.082 -10.806 2.719 1.00 2.58 O ATOM 510 NE2 GLN A 38 1.257 -11.219 0.867 1.00 2.54 N ATOM 0 H GLN A 38 -1.048 -7.473 -1.147 1.00 0.30 H new ATOM 0 HA GLN A 38 -3.201 -7.592 0.886 1.00 0.31 H new ATOM 0 HB2 GLN A 38 -1.799 -9.025 2.236 1.00 0.56 H new ATOM 0 HB3 GLN A 38 -2.109 -9.790 0.690 1.00 0.56 H new ATOM 0 HG2 GLN A 38 0.154 -9.169 -0.097 1.00 1.61 H new ATOM 0 HG3 GLN A 38 0.468 -8.334 1.411 1.00 1.61 H new ATOM 0 HE21 GLN A 38 1.524 -10.922 -0.071 1.00 2.54 H new ATOM 0 HE22 GLN A 38 1.630 -12.087 1.253 1.00 2.54 H new ATOM 519 N CYS A 39 -2.075 -5.754 2.219 1.00 0.27 N ATOM 520 CA CYS A 39 -1.450 -4.648 2.942 1.00 0.24 C ATOM 521 C CYS A 39 -0.996 -5.153 4.307 1.00 0.33 C ATOM 522 O CYS A 39 -1.825 -5.377 5.184 1.00 0.46 O ATOM 523 CB CYS A 39 -2.438 -3.491 3.113 1.00 0.31 C ATOM 524 SG CYS A 39 -1.945 -2.207 4.294 1.00 0.31 S ATOM 0 H CYS A 39 -3.035 -5.945 2.506 1.00 0.27 H new ATOM 0 HA CYS A 39 -0.594 -4.281 2.376 1.00 0.24 H new ATOM 0 HB2 CYS A 39 -2.595 -3.024 2.141 1.00 0.31 H new ATOM 0 HB3 CYS A 39 -3.398 -3.900 3.428 1.00 0.31 H new ATOM 529 N VAL A 40 0.311 -5.362 4.483 1.00 0.36 N ATOM 530 CA VAL A 40 0.874 -5.870 5.730 1.00 0.48 C ATOM 531 C VAL A 40 1.669 -4.760 6.415 1.00 0.38 C ATOM 532 O VAL A 40 1.862 -3.694 5.836 1.00 0.47 O ATOM 533 CB VAL A 40 1.700 -7.146 5.483 1.00 0.70 C ATOM 534 CG1 VAL A 40 0.983 -8.098 4.523 1.00 0.78 C ATOM 535 CG2 VAL A 40 3.095 -6.872 4.917 1.00 0.77 C ATOM 0 H VAL A 40 1.008 -5.182 3.761 1.00 0.36 H new ATOM 0 HA VAL A 40 0.072 -6.164 6.407 1.00 0.48 H new ATOM 0 HB VAL A 40 1.810 -7.600 6.468 1.00 0.70 H new ATOM 0 HG11 VAL A 40 1.593 -8.988 4.370 1.00 0.78 H new ATOM 0 HG12 VAL A 40 0.021 -8.386 4.947 1.00 0.78 H new ATOM 0 HG13 VAL A 40 0.824 -7.599 3.567 1.00 0.78 H new ATOM 0 HG21 VAL A 40 3.619 -7.816 4.768 1.00 0.77 H new ATOM 0 HG22 VAL A 40 3.005 -6.353 3.963 1.00 0.77 H new ATOM 0 HG23 VAL A 40 3.656 -6.252 5.616 1.00 0.77 H new ATOM 545 N THR A 41 2.137 -4.994 7.642 1.00 0.39 N ATOM 546 CA THR A 41 2.927 -4.005 8.365 1.00 0.38 C ATOM 547 C THR A 41 4.300 -3.769 7.704 1.00 0.52 C ATOM 548 O THR A 41 4.688 -4.430 6.736 1.00 0.92 O ATOM 549 CB THR A 41 3.052 -4.400 9.845 1.00 0.59 C ATOM 550 OG1 THR A 41 3.655 -3.347 10.573 1.00 1.99 O ATOM 551 CG2 THR A 41 3.856 -5.693 10.038 1.00 2.03 C ATOM 0 H THR A 41 1.981 -5.862 8.154 1.00 0.39 H new ATOM 0 HA THR A 41 2.403 -3.051 8.318 1.00 0.38 H new ATOM 0 HB THR A 41 2.045 -4.584 10.219 1.00 0.59 H new ATOM 0 HG1 THR A 41 3.731 -3.603 11.516 1.00 1.99 H new ATOM 0 HG21 THR A 41 3.916 -5.929 11.100 1.00 2.03 H new ATOM 0 HG22 THR A 41 3.363 -6.510 9.512 1.00 2.03 H new ATOM 0 HG23 THR A 41 4.861 -5.559 9.639 1.00 2.03 H new ATOM 559 N GLY A 42 5.066 -2.848 8.281 1.00 0.48 N ATOM 560 CA GLY A 42 6.377 -2.445 7.818 1.00 0.71 C ATOM 561 C GLY A 42 6.211 -1.183 6.992 1.00 0.93 C ATOM 562 O GLY A 42 5.442 -1.181 6.033 1.00 2.27 O ATOM 0 H GLY A 42 4.772 -2.345 9.118 1.00 0.48 H new ATOM 0 HA2 GLY A 42 7.041 -2.264 8.663 1.00 0.71 H new ATOM 0 HA3 GLY A 42 6.830 -3.236 7.220 1.00 0.71 H new ATOM 566 N GLU A 43 6.917 -0.114 7.362 1.00 0.79 N ATOM 567 CA GLU A 43 6.926 1.101 6.573 1.00 0.70 C ATOM 568 C GLU A 43 7.310 0.767 5.122 1.00 0.62 C ATOM 569 O GLU A 43 8.212 -0.032 4.877 1.00 0.96 O ATOM 570 CB GLU A 43 7.843 2.140 7.237 1.00 1.00 C ATOM 571 CG GLU A 43 9.272 1.637 7.507 1.00 1.97 C ATOM 572 CD GLU A 43 10.307 2.617 6.967 1.00 2.70 C ATOM 573 OE1 GLU A 43 10.476 3.668 7.619 1.00 3.23 O ATOM 574 OE2 GLU A 43 10.881 2.310 5.901 1.00 3.71 O ATOM 0 H GLU A 43 7.488 -0.073 8.206 1.00 0.79 H new ATOM 0 HA GLU A 43 5.933 1.550 6.534 1.00 0.70 H new ATOM 0 HB2 GLU A 43 7.895 3.023 6.600 1.00 1.00 H new ATOM 0 HB3 GLU A 43 7.396 2.453 8.180 1.00 1.00 H new ATOM 0 HG2 GLU A 43 9.418 1.503 8.579 1.00 1.97 H new ATOM 0 HG3 GLU A 43 9.412 0.661 7.041 1.00 1.97 H new ATOM 581 N GLY A 44 6.561 1.323 4.167 1.00 0.61 N ATOM 582 CA GLY A 44 6.791 1.167 2.743 1.00 0.59 C ATOM 583 C GLY A 44 6.965 2.548 2.127 1.00 0.53 C ATOM 584 O GLY A 44 6.651 3.558 2.761 1.00 0.65 O ATOM 0 H GLY A 44 5.755 1.911 4.378 1.00 0.61 H new ATOM 0 HA2 GLY A 44 7.679 0.559 2.567 1.00 0.59 H new ATOM 0 HA3 GLY A 44 5.952 0.648 2.279 1.00 0.59 H new ATOM 588 N THR A 45 7.469 2.599 0.893 1.00 0.52 N ATOM 589 CA THR A 45 7.646 3.867 0.197 1.00 0.52 C ATOM 590 C THR A 45 6.269 4.353 -0.296 1.00 0.42 C ATOM 591 O THR A 45 5.398 3.517 -0.545 1.00 0.48 O ATOM 592 CB THR A 45 8.718 3.699 -0.898 1.00 0.69 C ATOM 593 OG1 THR A 45 9.349 4.931 -1.176 1.00 1.73 O ATOM 594 CG2 THR A 45 8.202 3.104 -2.208 1.00 1.52 C ATOM 0 H THR A 45 7.760 1.779 0.360 1.00 0.52 H new ATOM 0 HA THR A 45 8.024 4.653 0.851 1.00 0.52 H new ATOM 0 HB THR A 45 9.427 2.983 -0.482 1.00 0.69 H new ATOM 0 HG1 THR A 45 10.027 4.802 -1.872 1.00 1.73 H new ATOM 0 HG21 THR A 45 9.024 3.022 -2.919 1.00 1.52 H new ATOM 0 HG22 THR A 45 7.786 2.114 -2.019 1.00 1.52 H new ATOM 0 HG23 THR A 45 7.428 3.750 -2.621 1.00 1.52 H new ATOM 602 N PRO A 46 6.020 5.669 -0.409 1.00 0.46 N ATOM 603 CA PRO A 46 4.748 6.180 -0.897 1.00 0.48 C ATOM 604 C PRO A 46 4.652 6.083 -2.422 1.00 0.48 C ATOM 605 O PRO A 46 5.667 6.035 -3.114 1.00 0.71 O ATOM 606 CB PRO A 46 4.674 7.630 -0.412 1.00 0.63 C ATOM 607 CG PRO A 46 6.131 8.052 -0.204 1.00 0.67 C ATOM 608 CD PRO A 46 6.906 6.747 -0.003 1.00 0.62 C ATOM 0 HA PRO A 46 3.910 5.595 -0.519 1.00 0.48 H new ATOM 0 HB2 PRO A 46 4.179 8.267 -1.145 1.00 0.63 H new ATOM 0 HB3 PRO A 46 4.104 7.708 0.514 1.00 0.63 H new ATOM 0 HG2 PRO A 46 6.507 8.604 -1.065 1.00 0.67 H new ATOM 0 HG3 PRO A 46 6.231 8.706 0.662 1.00 0.67 H new ATOM 0 HD2 PRO A 46 7.819 6.743 -0.599 1.00 0.62 H new ATOM 0 HD3 PRO A 46 7.205 6.631 1.039 1.00 0.62 H new ATOM 616 N LYS A 47 3.423 6.071 -2.948 1.00 0.43 N ATOM 617 CA LYS A 47 3.177 6.079 -4.387 1.00 0.45 C ATOM 618 C LYS A 47 3.740 7.351 -5.036 1.00 0.57 C ATOM 619 O LYS A 47 3.458 8.446 -4.550 1.00 0.86 O ATOM 620 CB LYS A 47 1.678 5.849 -4.674 1.00 0.62 C ATOM 621 CG LYS A 47 1.225 6.374 -6.051 1.00 1.43 C ATOM 622 CD LYS A 47 0.056 5.571 -6.641 1.00 1.17 C ATOM 623 CE LYS A 47 -0.269 6.031 -8.076 1.00 1.83 C ATOM 624 NZ LYS A 47 -1.245 7.139 -8.123 1.00 3.22 N ATOM 0 H LYS A 47 2.573 6.055 -2.385 1.00 0.43 H new ATOM 0 HA LYS A 47 3.713 5.250 -4.850 1.00 0.45 H new ATOM 0 HB2 LYS A 47 1.465 4.782 -4.613 1.00 0.62 H new ATOM 0 HB3 LYS A 47 1.089 6.336 -3.897 1.00 0.62 H new ATOM 0 HG2 LYS A 47 0.931 7.419 -5.957 1.00 1.43 H new ATOM 0 HG3 LYS A 47 2.067 6.341 -6.742 1.00 1.43 H new ATOM 0 HD2 LYS A 47 0.305 4.510 -6.644 1.00 1.17 H new ATOM 0 HD3 LYS A 47 -0.825 5.689 -6.010 1.00 1.17 H new ATOM 0 HE2 LYS A 47 0.652 6.345 -8.568 1.00 1.83 H new ATOM 0 HE3 LYS A 47 -0.660 5.186 -8.642 1.00 1.83 H new ATOM 0 HZ1 LYS A 47 -1.259 7.549 -9.079 1.00 3.22 H new ATOM 0 HZ2 LYS A 47 -2.192 6.778 -7.888 1.00 3.22 H new ATOM 0 HZ3 LYS A 47 -0.973 7.871 -7.436 1.00 3.22 H new