USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=8 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 37:sc= 2.31 USER MOD Set 1.2: A 47 LYS NZ :NH3+ -116:sc= 1.22 (180deg=-0.451) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.347 USER MOD Single : A 11 GLN : amide:sc= -3.07 K(o=-3.1,f=-4.1) USER MOD Single : A 12 ASN : amide:sc= -0.627 K(o=-0.63,f=-4.5!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.03 K(o=1,f=-0.029) USER MOD Single : A 24 GLN : amide:sc=-0.00385 K(o=-0.0039,f=-0.64) USER MOD Single : A 26 ASN : amide:sc= -0.0508 X(o=-0.051,f=-0.5) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.867 K(o=-0.87,f=-4.3!) USER MOD Single : A 38 GLN : amide:sc=-0.000674 X(o=-0.00067,f=-0.025) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0762 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 3 -7.936 7.745 -2.589 1.00 1.11 N ATOM 34 CA TYR A 3 -6.594 7.445 -3.069 1.00 0.65 C ATOM 35 C TYR A 3 -6.705 6.565 -4.324 1.00 0.63 C ATOM 36 O TYR A 3 -7.808 6.324 -4.808 1.00 0.76 O ATOM 37 CB TYR A 3 -5.798 6.753 -1.949 1.00 1.13 C ATOM 38 CG TYR A 3 -6.002 7.336 -0.559 1.00 0.63 C ATOM 39 CD1 TYR A 3 -7.061 6.873 0.246 1.00 1.11 C ATOM 40 CD2 TYR A 3 -5.153 8.347 -0.073 1.00 1.20 C ATOM 41 CE1 TYR A 3 -7.258 7.394 1.534 1.00 1.44 C ATOM 42 CE2 TYR A 3 -5.348 8.867 1.220 1.00 1.60 C ATOM 43 CZ TYR A 3 -6.395 8.385 2.023 1.00 1.54 C ATOM 44 OH TYR A 3 -6.601 8.915 3.262 1.00 2.28 O ATOM 0 HA TYR A 3 -6.062 8.357 -3.338 1.00 0.65 H new ATOM 0 HB2 TYR A 3 -6.072 5.698 -1.928 1.00 1.13 H new ATOM 0 HB3 TYR A 3 -4.737 6.802 -2.195 1.00 1.13 H new ATOM 0 HD1 TYR A 3 -7.727 6.111 -0.131 1.00 1.11 H new ATOM 0 HD2 TYR A 3 -4.352 8.724 -0.692 1.00 1.20 H new ATOM 0 HE1 TYR A 3 -8.071 7.033 2.146 1.00 1.44 H new ATOM 0 HE2 TYR A 3 -4.692 9.638 1.596 1.00 1.60 H new ATOM 0 HH TYR A 3 -5.913 9.588 3.448 1.00 2.28 H new ATOM 54 N THR A 4 -5.577 6.078 -4.846 1.00 0.63 N ATOM 55 CA THR A 4 -5.504 5.224 -6.029 1.00 0.64 C ATOM 56 C THR A 4 -4.858 3.877 -5.670 1.00 0.45 C ATOM 57 O THR A 4 -4.278 3.750 -4.593 1.00 0.38 O ATOM 58 CB THR A 4 -4.671 5.967 -7.078 1.00 0.87 C ATOM 59 OG1 THR A 4 -3.469 6.413 -6.476 1.00 0.96 O ATOM 60 CG2 THR A 4 -5.423 7.191 -7.623 1.00 0.99 C ATOM 0 H THR A 4 -4.661 6.275 -4.442 1.00 0.63 H new ATOM 0 HA THR A 4 -6.500 5.014 -6.420 1.00 0.64 H new ATOM 0 HB THR A 4 -4.469 5.283 -7.902 1.00 0.87 H new ATOM 0 HG1 THR A 4 -2.927 6.889 -7.140 1.00 0.96 H new ATOM 0 HG21 THR A 4 -4.805 7.697 -8.365 1.00 0.99 H new ATOM 0 HG22 THR A 4 -6.356 6.869 -8.086 1.00 0.99 H new ATOM 0 HG23 THR A 4 -5.642 7.877 -6.805 1.00 0.99 H new ATOM 68 N ASP A 5 -4.958 2.875 -6.550 1.00 0.45 N ATOM 69 CA ASP A 5 -4.421 1.526 -6.343 1.00 0.38 C ATOM 70 C ASP A 5 -2.888 1.500 -6.374 1.00 0.35 C ATOM 71 O ASP A 5 -2.267 2.458 -6.842 1.00 0.40 O ATOM 72 CB ASP A 5 -4.968 0.574 -7.416 1.00 0.55 C ATOM 73 CG ASP A 5 -6.421 0.197 -7.179 1.00 0.74 C ATOM 74 OD1 ASP A 5 -7.248 1.135 -7.170 1.00 1.68 O ATOM 75 OD2 ASP A 5 -6.674 -1.018 -7.039 1.00 1.54 O ATOM 0 H ASP A 5 -5.427 2.983 -7.449 1.00 0.45 H new ATOM 0 HA ASP A 5 -4.740 1.201 -5.353 1.00 0.38 H new ATOM 0 HB2 ASP A 5 -4.874 1.044 -8.395 1.00 0.55 H new ATOM 0 HB3 ASP A 5 -4.361 -0.331 -7.437 1.00 0.55 H new ATOM 80 N CYS A 6 -2.263 0.431 -5.871 1.00 0.43 N ATOM 81 CA CYS A 6 -0.802 0.409 -5.770 1.00 0.39 C ATOM 82 C CYS A 6 -0.221 -0.077 -7.085 1.00 0.40 C ATOM 83 O CYS A 6 -0.795 -0.948 -7.736 1.00 0.59 O ATOM 84 CB CYS A 6 -0.247 -0.427 -4.607 1.00 0.56 C ATOM 85 SG CYS A 6 -0.424 0.201 -2.916 1.00 1.24 S ATOM 0 H CYS A 6 -2.732 -0.410 -5.535 1.00 0.43 H new ATOM 0 HA CYS A 6 -0.497 1.433 -5.555 1.00 0.39 H new ATOM 0 HB2 CYS A 6 -0.725 -1.406 -4.647 1.00 0.56 H new ATOM 0 HB3 CYS A 6 0.816 -0.583 -4.791 1.00 0.56 H new ATOM 90 N THR A 7 0.923 0.488 -7.470 1.00 0.49 N ATOM 91 CA THR A 7 1.533 0.248 -8.765 1.00 0.73 C ATOM 92 C THR A 7 2.894 -0.461 -8.634 1.00 0.81 C ATOM 93 O THR A 7 3.631 -0.534 -9.615 1.00 1.45 O ATOM 94 CB THR A 7 1.552 1.584 -9.540 1.00 0.98 C ATOM 95 OG1 THR A 7 1.954 2.679 -8.735 1.00 1.32 O ATOM 96 CG2 THR A 7 0.141 1.935 -10.025 1.00 0.83 C ATOM 0 H THR A 7 1.453 1.131 -6.881 1.00 0.49 H new ATOM 0 HA THR A 7 0.945 -0.457 -9.353 1.00 0.73 H new ATOM 0 HB THR A 7 2.257 1.436 -10.358 1.00 0.98 H new ATOM 0 HG1 THR A 7 2.650 2.387 -8.110 1.00 1.32 H new ATOM 0 HG21 THR A 7 0.168 2.879 -10.570 1.00 0.83 H new ATOM 0 HG22 THR A 7 -0.224 1.146 -10.683 1.00 0.83 H new ATOM 0 HG23 THR A 7 -0.525 2.030 -9.168 1.00 0.83 H new ATOM 104 N GLU A 8 3.200 -1.033 -7.459 1.00 0.41 N ATOM 105 CA GLU A 8 4.445 -1.739 -7.153 1.00 0.40 C ATOM 106 C GLU A 8 4.369 -2.330 -5.737 1.00 0.33 C ATOM 107 O GLU A 8 3.739 -1.739 -4.858 1.00 0.40 O ATOM 108 CB GLU A 8 5.660 -0.802 -7.268 1.00 0.52 C ATOM 109 CG GLU A 8 5.415 0.570 -6.645 1.00 0.85 C ATOM 110 CD GLU A 8 5.416 1.691 -7.681 1.00 2.05 C ATOM 111 OE1 GLU A 8 6.471 1.887 -8.317 1.00 2.48 O ATOM 112 OE2 GLU A 8 4.352 2.343 -7.812 1.00 3.53 O ATOM 0 H GLU A 8 2.558 -1.013 -6.667 1.00 0.41 H new ATOM 0 HA GLU A 8 4.571 -2.543 -7.879 1.00 0.40 H new ATOM 0 HB2 GLU A 8 6.518 -1.267 -6.783 1.00 0.52 H new ATOM 0 HB3 GLU A 8 5.917 -0.677 -8.320 1.00 0.52 H new ATOM 0 HG2 GLU A 8 4.458 0.563 -6.123 1.00 0.85 H new ATOM 0 HG3 GLU A 8 6.184 0.769 -5.898 1.00 0.85 H new ATOM 119 N SER A 9 4.984 -3.500 -5.517 1.00 0.28 N ATOM 120 CA SER A 9 5.020 -4.130 -4.203 1.00 0.25 C ATOM 121 C SER A 9 5.922 -3.349 -3.258 1.00 0.26 C ATOM 122 O SER A 9 6.898 -2.735 -3.682 1.00 0.37 O ATOM 123 CB SER A 9 5.524 -5.577 -4.286 1.00 0.30 C ATOM 124 OG SER A 9 4.459 -6.433 -4.629 1.00 0.35 O ATOM 0 H SER A 9 5.466 -4.029 -6.244 1.00 0.28 H new ATOM 0 HA SER A 9 3.999 -4.133 -3.822 1.00 0.25 H new ATOM 0 HB2 SER A 9 6.318 -5.653 -5.029 1.00 0.30 H new ATOM 0 HB3 SER A 9 5.952 -5.878 -3.330 1.00 0.30 H new ATOM 0 HG SER A 9 4.785 -7.356 -4.683 1.00 0.35 H new ATOM 130 N GLY A 10 5.617 -3.420 -1.963 1.00 0.29 N ATOM 131 CA GLY A 10 6.433 -2.790 -0.938 1.00 0.35 C ATOM 132 C GLY A 10 6.083 -1.310 -0.772 1.00 0.36 C ATOM 133 O GLY A 10 6.680 -0.632 0.063 1.00 0.61 O ATOM 0 H GLY A 10 4.801 -3.914 -1.601 1.00 0.29 H new ATOM 0 HA2 GLY A 10 6.290 -3.307 0.011 1.00 0.35 H new ATOM 0 HA3 GLY A 10 7.487 -2.888 -1.199 1.00 0.35 H new ATOM 137 N GLN A 11 5.118 -0.815 -1.550 1.00 0.33 N ATOM 138 CA GLN A 11 4.712 0.577 -1.554 1.00 0.31 C ATOM 139 C GLN A 11 3.474 0.756 -0.690 1.00 0.29 C ATOM 140 O GLN A 11 2.852 -0.227 -0.304 1.00 0.51 O ATOM 141 CB GLN A 11 4.414 0.975 -2.996 1.00 0.45 C ATOM 142 CG GLN A 11 4.684 2.462 -3.188 1.00 0.79 C ATOM 143 CD GLN A 11 4.696 2.823 -4.644 1.00 0.95 C ATOM 144 OE1 GLN A 11 5.725 3.232 -5.165 1.00 2.52 O ATOM 145 NE2 GLN A 11 3.557 2.659 -5.304 1.00 0.99 N ATOM 0 H GLN A 11 4.590 -1.390 -2.207 1.00 0.33 H new ATOM 0 HA GLN A 11 5.503 1.207 -1.148 1.00 0.31 H new ATOM 0 HB2 GLN A 11 5.033 0.393 -3.679 1.00 0.45 H new ATOM 0 HB3 GLN A 11 3.375 0.751 -3.237 1.00 0.45 H new ATOM 0 HG2 GLN A 11 3.920 3.043 -2.672 1.00 0.79 H new ATOM 0 HG3 GLN A 11 5.642 2.722 -2.737 1.00 0.79 H new ATOM 0 HE21 GLN A 11 2.730 2.314 -4.816 1.00 0.99 H new ATOM 0 HE22 GLN A 11 3.508 2.878 -6.299 1.00 0.99 H new ATOM 154 N ASN A 12 3.091 1.993 -0.389 1.00 0.33 N ATOM 155 CA ASN A 12 1.943 2.264 0.458 1.00 0.42 C ATOM 156 C ASN A 12 1.264 3.566 0.042 1.00 0.34 C ATOM 157 O ASN A 12 1.580 4.135 -1.006 1.00 0.34 O ATOM 158 CB ASN A 12 2.380 2.221 1.930 1.00 0.54 C ATOM 159 CG ASN A 12 3.158 3.438 2.413 1.00 0.57 C ATOM 160 OD1 ASN A 12 3.405 4.393 1.687 1.00 0.60 O ATOM 161 ND2 ASN A 12 3.558 3.409 3.676 1.00 0.93 N ATOM 0 H ASN A 12 3.568 2.830 -0.725 1.00 0.33 H new ATOM 0 HA ASN A 12 1.182 1.493 0.334 1.00 0.42 H new ATOM 0 HB2 ASN A 12 1.492 2.107 2.552 1.00 0.54 H new ATOM 0 HB3 ASN A 12 2.993 1.333 2.084 1.00 0.54 H new ATOM 0 HD21 ASN A 12 4.083 4.193 4.063 1.00 0.93 H new ATOM 0 HD22 ASN A 12 3.340 2.603 4.261 1.00 0.93 H new ATOM 168 N LEU A 13 0.310 4.027 0.856 1.00 0.32 N ATOM 169 CA LEU A 13 -0.486 5.211 0.570 1.00 0.36 C ATOM 170 C LEU A 13 -1.267 5.019 -0.735 1.00 0.36 C ATOM 171 O LEU A 13 -1.465 5.949 -1.512 1.00 0.45 O ATOM 172 CB LEU A 13 0.408 6.469 0.628 1.00 0.43 C ATOM 173 CG LEU A 13 0.102 7.337 1.857 1.00 0.54 C ATOM 174 CD1 LEU A 13 0.311 6.566 3.167 1.00 2.19 C ATOM 175 CD2 LEU A 13 1.022 8.561 1.885 1.00 1.99 C ATOM 0 H LEU A 13 0.071 3.579 1.741 1.00 0.32 H new ATOM 0 HA LEU A 13 -1.249 5.365 1.334 1.00 0.36 H new ATOM 0 HB2 LEU A 13 1.456 6.168 0.648 1.00 0.43 H new ATOM 0 HB3 LEU A 13 0.263 7.059 -0.277 1.00 0.43 H new ATOM 0 HG LEU A 13 -0.943 7.637 1.777 1.00 0.54 H new ATOM 0 HD11 LEU A 13 0.084 7.216 4.012 1.00 2.19 H new ATOM 0 HD12 LEU A 13 -0.349 5.699 3.188 1.00 2.19 H new ATOM 0 HD13 LEU A 13 1.347 6.234 3.233 1.00 2.19 H new ATOM 0 HD21 LEU A 13 0.794 9.168 2.762 1.00 1.99 H new ATOM 0 HD22 LEU A 13 2.061 8.234 1.930 1.00 1.99 H new ATOM 0 HD23 LEU A 13 0.867 9.154 0.983 1.00 1.99 H new ATOM 187 N CYS A 14 -1.745 3.789 -0.943 1.00 0.41 N ATOM 188 CA CYS A 14 -2.512 3.381 -2.104 1.00 0.41 C ATOM 189 C CYS A 14 -3.468 2.254 -1.695 1.00 0.41 C ATOM 190 O CYS A 14 -3.189 1.525 -0.740 1.00 0.52 O ATOM 191 CB CYS A 14 -1.572 3.051 -3.278 1.00 0.45 C ATOM 192 SG CYS A 14 0.013 2.224 -2.955 1.00 0.93 S ATOM 0 H CYS A 14 -1.599 3.029 -0.279 1.00 0.41 H new ATOM 0 HA CYS A 14 -3.139 4.192 -2.474 1.00 0.41 H new ATOM 0 HB2 CYS A 14 -2.129 2.426 -3.976 1.00 0.45 H new ATOM 0 HB3 CYS A 14 -1.353 3.986 -3.793 1.00 0.45 H new ATOM 197 N LEU A 15 -4.641 2.206 -2.339 1.00 0.27 N ATOM 198 CA LEU A 15 -5.744 1.282 -2.085 1.00 0.27 C ATOM 199 C LEU A 15 -5.261 -0.133 -2.370 1.00 0.36 C ATOM 200 O LEU A 15 -4.903 -0.444 -3.503 1.00 0.69 O ATOM 201 CB LEU A 15 -6.965 1.668 -2.949 1.00 0.28 C ATOM 202 CG LEU A 15 -7.443 3.119 -2.766 1.00 0.32 C ATOM 203 CD1 LEU A 15 -8.739 3.354 -3.550 1.00 0.34 C ATOM 204 CD2 LEU A 15 -7.697 3.413 -1.288 1.00 0.33 C ATOM 0 H LEU A 15 -4.854 2.853 -3.098 1.00 0.27 H new ATOM 0 HA LEU A 15 -6.063 1.336 -1.044 1.00 0.27 H new ATOM 0 HB2 LEU A 15 -6.716 1.511 -3.998 1.00 0.28 H new ATOM 0 HB3 LEU A 15 -7.789 0.995 -2.712 1.00 0.28 H new ATOM 0 HG LEU A 15 -6.664 3.783 -3.140 1.00 0.32 H new ATOM 0 HD11 LEU A 15 -9.066 4.385 -3.412 1.00 0.34 H new ATOM 0 HD12 LEU A 15 -8.562 3.168 -4.609 1.00 0.34 H new ATOM 0 HD13 LEU A 15 -9.512 2.676 -3.187 1.00 0.34 H new ATOM 0 HD21 LEU A 15 -8.035 4.443 -1.175 1.00 0.33 H new ATOM 0 HD22 LEU A 15 -8.463 2.736 -0.909 1.00 0.33 H new ATOM 0 HD23 LEU A 15 -6.775 3.269 -0.725 1.00 0.33 H new ATOM 216 N CYS A 16 -5.175 -0.965 -1.326 1.00 0.34 N ATOM 217 CA CYS A 16 -4.543 -2.271 -1.452 1.00 0.36 C ATOM 218 C CYS A 16 -5.649 -3.307 -1.351 1.00 0.44 C ATOM 219 O CYS A 16 -5.983 -3.976 -2.329 1.00 0.58 O ATOM 220 CB CYS A 16 -3.461 -2.443 -0.382 1.00 0.32 C ATOM 221 SG CYS A 16 -2.467 -3.947 -0.551 1.00 0.37 S ATOM 0 H CYS A 16 -5.533 -0.754 -0.395 1.00 0.34 H new ATOM 0 HA CYS A 16 -4.032 -2.386 -2.408 1.00 0.36 H new ATOM 0 HB2 CYS A 16 -2.797 -1.579 -0.413 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -3.936 -2.445 0.599 1.00 0.32 H new ATOM 226 N GLU A 17 -6.287 -3.343 -0.185 1.00 0.45 N ATOM 227 CA GLU A 17 -7.451 -4.162 0.085 1.00 0.56 C ATOM 228 C GLU A 17 -8.696 -3.292 -0.068 1.00 0.49 C ATOM 229 O GLU A 17 -9.091 -2.581 0.857 1.00 0.51 O ATOM 230 CB GLU A 17 -7.359 -4.791 1.484 1.00 0.69 C ATOM 231 CG GLU A 17 -6.413 -6.005 1.527 1.00 1.00 C ATOM 232 CD GLU A 17 -5.015 -5.657 2.009 1.00 2.12 C ATOM 233 OE1 GLU A 17 -4.482 -4.622 1.566 1.00 3.46 O ATOM 234 OE2 GLU A 17 -4.465 -6.421 2.834 1.00 2.92 O ATOM 0 H GLU A 17 -5.995 -2.785 0.617 1.00 0.45 H new ATOM 0 HA GLU A 17 -7.505 -4.988 -0.625 1.00 0.56 H new ATOM 0 HB2 GLU A 17 -7.012 -4.040 2.194 1.00 0.69 H new ATOM 0 HB3 GLU A 17 -8.354 -5.099 1.806 1.00 0.69 H new ATOM 0 HG2 GLU A 17 -6.838 -6.765 2.182 1.00 1.00 H new ATOM 0 HG3 GLU A 17 -6.349 -6.443 0.531 1.00 1.00 H new ATOM 241 N GLY A 18 -9.337 -3.369 -1.233 1.00 0.50 N ATOM 242 CA GLY A 18 -10.572 -2.652 -1.490 1.00 0.51 C ATOM 243 C GLY A 18 -10.318 -1.149 -1.451 1.00 0.44 C ATOM 244 O GLY A 18 -9.313 -0.681 -1.972 1.00 0.39 O ATOM 0 H GLY A 18 -9.011 -3.930 -2.020 1.00 0.50 H new ATOM 0 HA2 GLY A 18 -10.972 -2.937 -2.463 1.00 0.51 H new ATOM 0 HA3 GLY A 18 -11.321 -2.922 -0.746 1.00 0.51 H new ATOM 248 N SER A 19 -11.207 -0.397 -0.800 1.00 0.50 N ATOM 249 CA SER A 19 -11.073 1.045 -0.632 1.00 0.49 C ATOM 250 C SER A 19 -10.147 1.411 0.533 1.00 0.49 C ATOM 251 O SER A 19 -9.924 2.594 0.788 1.00 0.60 O ATOM 252 CB SER A 19 -12.462 1.648 -0.376 1.00 0.57 C ATOM 253 OG SER A 19 -13.004 2.242 -1.539 1.00 1.11 O ATOM 0 H SER A 19 -12.049 -0.780 -0.371 1.00 0.50 H new ATOM 0 HA SER A 19 -10.632 1.447 -1.544 1.00 0.49 H new ATOM 0 HB2 SER A 19 -13.135 0.869 -0.019 1.00 0.57 H new ATOM 0 HB3 SER A 19 -12.393 2.395 0.414 1.00 0.57 H new ATOM 0 HG SER A 19 -13.888 2.612 -1.335 1.00 1.11 H new ATOM 259 N ASN A 20 -9.653 0.428 1.281 1.00 0.49 N ATOM 260 CA ASN A 20 -8.760 0.686 2.398 1.00 0.50 C ATOM 261 C ASN A 20 -7.358 0.967 1.857 1.00 0.36 C ATOM 262 O ASN A 20 -6.741 0.117 1.209 1.00 0.31 O ATOM 263 CB ASN A 20 -8.743 -0.477 3.393 1.00 0.62 C ATOM 264 CG ASN A 20 -10.136 -0.993 3.739 1.00 0.77 C ATOM 265 OD1 ASN A 20 -10.855 -0.389 4.528 1.00 1.53 O ATOM 266 ND2 ASN A 20 -10.536 -2.112 3.146 1.00 1.29 N ATOM 0 H ASN A 20 -9.860 -0.559 1.129 1.00 0.49 H new ATOM 0 HA ASN A 20 -9.122 1.557 2.944 1.00 0.50 H new ATOM 0 HB2 ASN A 20 -8.153 -1.294 2.977 1.00 0.62 H new ATOM 0 HB3 ASN A 20 -8.244 -0.157 4.308 1.00 0.62 H new ATOM 0 HD21 ASN A 20 -11.463 -2.490 3.343 1.00 1.29 H new ATOM 0 HD22 ASN A 20 -9.917 -2.593 2.494 1.00 1.29 H new ATOM 273 N VAL A 21 -6.861 2.175 2.117 1.00 0.44 N ATOM 274 CA VAL A 21 -5.514 2.575 1.748 1.00 0.44 C ATOM 275 C VAL A 21 -4.508 1.888 2.669 1.00 0.39 C ATOM 276 O VAL A 21 -4.733 1.798 3.876 1.00 0.45 O ATOM 277 CB VAL A 21 -5.396 4.109 1.759 1.00 0.63 C ATOM 278 CG1 VAL A 21 -5.281 4.704 3.167 1.00 1.11 C ATOM 279 CG2 VAL A 21 -4.203 4.562 0.914 1.00 1.73 C ATOM 0 H VAL A 21 -7.390 2.906 2.593 1.00 0.44 H new ATOM 0 HA VAL A 21 -5.288 2.255 0.731 1.00 0.44 H new ATOM 0 HB VAL A 21 -6.325 4.483 1.330 1.00 0.63 H new ATOM 0 HG11 VAL A 21 -5.201 5.789 3.098 1.00 1.11 H new ATOM 0 HG12 VAL A 21 -6.166 4.441 3.746 1.00 1.11 H new ATOM 0 HG13 VAL A 21 -4.394 4.306 3.659 1.00 1.11 H new ATOM 0 HG21 VAL A 21 -4.135 5.650 0.934 1.00 1.73 H new ATOM 0 HG22 VAL A 21 -3.286 4.134 1.320 1.00 1.73 H new ATOM 0 HG23 VAL A 21 -4.336 4.225 -0.114 1.00 1.73 H new ATOM 289 N CYS A 22 -3.386 1.424 2.118 1.00 0.35 N ATOM 290 CA CYS A 22 -2.322 0.874 2.941 1.00 0.30 C ATOM 291 C CYS A 22 -1.597 2.018 3.652 1.00 0.33 C ATOM 292 O CYS A 22 -0.775 2.703 3.047 1.00 0.43 O ATOM 293 CB CYS A 22 -1.387 0.011 2.090 1.00 0.32 C ATOM 294 SG CYS A 22 -0.271 -1.037 3.048 1.00 0.36 S ATOM 0 H CYS A 22 -3.196 1.420 1.116 1.00 0.35 H new ATOM 0 HA CYS A 22 -2.733 0.218 3.708 1.00 0.30 H new ATOM 0 HB2 CYS A 22 -1.988 -0.620 1.436 1.00 0.32 H new ATOM 0 HB3 CYS A 22 -0.794 0.662 1.448 1.00 0.32 H new ATOM 299 N GLY A 23 -1.971 2.287 4.905 1.00 0.50 N ATOM 300 CA GLY A 23 -1.430 3.383 5.705 1.00 0.71 C ATOM 301 C GLY A 23 0.087 3.292 5.931 1.00 0.57 C ATOM 302 O GLY A 23 0.727 2.285 5.636 1.00 0.49 O ATOM 0 H GLY A 23 -2.673 1.737 5.400 1.00 0.50 H new ATOM 0 HA2 GLY A 23 -1.659 4.328 5.213 1.00 0.71 H new ATOM 0 HA3 GLY A 23 -1.932 3.398 6.672 1.00 0.71 H new ATOM 306 N GLN A 24 0.681 4.368 6.457 1.00 0.65 N ATOM 307 CA GLN A 24 2.076 4.390 6.865 1.00 0.53 C ATOM 308 C GLN A 24 2.354 3.346 7.950 1.00 0.45 C ATOM 309 O GLN A 24 1.499 3.082 8.789 1.00 0.55 O ATOM 310 CB GLN A 24 2.462 5.782 7.370 1.00 0.69 C ATOM 311 CG GLN A 24 2.441 6.819 6.240 1.00 1.54 C ATOM 312 CD GLN A 24 2.097 8.220 6.738 1.00 2.22 C ATOM 313 OE1 GLN A 24 2.236 8.530 7.915 1.00 2.62 O ATOM 314 NE2 GLN A 24 1.616 9.080 5.845 1.00 3.58 N ATOM 0 H GLN A 24 0.197 5.252 6.610 1.00 0.65 H new ATOM 0 HA GLN A 24 2.681 4.145 5.992 1.00 0.53 H new ATOM 0 HB2 GLN A 24 1.773 6.088 8.158 1.00 0.69 H new ATOM 0 HB3 GLN A 24 3.457 5.746 7.813 1.00 0.69 H new ATOM 0 HG2 GLN A 24 3.415 6.840 5.752 1.00 1.54 H new ATOM 0 HG3 GLN A 24 1.714 6.516 5.487 1.00 1.54 H new ATOM 0 HE21 GLN A 24 1.510 8.798 4.871 1.00 3.58 H new ATOM 0 HE22 GLN A 24 1.353 10.022 6.134 1.00 3.58 H new ATOM 323 N GLY A 25 3.566 2.783 7.941 1.00 0.42 N ATOM 324 CA GLY A 25 3.939 1.681 8.823 1.00 0.51 C ATOM 325 C GLY A 25 3.473 0.332 8.267 1.00 0.49 C ATOM 326 O GLY A 25 3.534 -0.684 8.959 1.00 0.72 O ATOM 0 H GLY A 25 4.316 3.082 7.318 1.00 0.42 H new ATOM 0 HA2 GLY A 25 5.021 1.668 8.952 1.00 0.51 H new ATOM 0 HA3 GLY A 25 3.502 1.839 9.809 1.00 0.51 H new ATOM 330 N ASN A 26 3.037 0.322 7.004 1.00 0.47 N ATOM 331 CA ASN A 26 2.553 -0.821 6.256 1.00 0.42 C ATOM 332 C ASN A 26 3.023 -0.705 4.802 1.00 0.36 C ATOM 333 O ASN A 26 3.378 0.395 4.365 1.00 0.45 O ATOM 334 CB ASN A 26 1.018 -0.864 6.275 1.00 0.45 C ATOM 335 CG ASN A 26 0.367 -0.657 7.639 1.00 0.59 C ATOM 336 OD1 ASN A 26 0.380 0.427 8.210 1.00 1.24 O ATOM 337 ND2 ASN A 26 -0.241 -1.713 8.174 1.00 1.47 N ATOM 0 H ASN A 26 3.015 1.176 6.447 1.00 0.47 H new ATOM 0 HA ASN A 26 2.943 -1.730 6.713 1.00 0.42 H new ATOM 0 HB2 ASN A 26 0.643 -0.100 5.594 1.00 0.45 H new ATOM 0 HB3 ASN A 26 0.695 -1.828 5.881 1.00 0.45 H new ATOM 0 HD21 ASN A 26 -0.708 -1.629 9.077 1.00 1.47 H new ATOM 0 HD22 ASN A 26 -0.240 -2.606 7.681 1.00 1.47 H new ATOM 344 N LYS A 27 3.004 -1.826 4.065 1.00 0.37 N ATOM 345 CA LYS A 27 3.345 -1.964 2.658 1.00 0.43 C ATOM 346 C LYS A 27 2.364 -2.922 1.981 1.00 0.33 C ATOM 347 O LYS A 27 2.039 -3.970 2.537 1.00 0.39 O ATOM 348 CB LYS A 27 4.753 -2.544 2.483 1.00 0.73 C ATOM 349 CG LYS A 27 5.748 -1.996 3.498 1.00 1.34 C ATOM 350 CD LYS A 27 7.203 -2.351 3.179 1.00 1.61 C ATOM 351 CE LYS A 27 7.484 -3.841 3.431 1.00 1.25 C ATOM 352 NZ LYS A 27 8.737 -4.038 4.185 1.00 2.05 N ATOM 0 H LYS A 27 2.729 -2.719 4.475 1.00 0.37 H new ATOM 0 HA LYS A 27 3.299 -0.971 2.210 1.00 0.43 H new ATOM 0 HB2 LYS A 27 4.708 -3.629 2.575 1.00 0.73 H new ATOM 0 HB3 LYS A 27 5.109 -2.324 1.477 1.00 0.73 H new ATOM 0 HG2 LYS A 27 5.648 -0.912 3.544 1.00 1.34 H new ATOM 0 HG3 LYS A 27 5.496 -2.381 4.486 1.00 1.34 H new ATOM 0 HD2 LYS A 27 7.418 -2.109 2.138 1.00 1.61 H new ATOM 0 HD3 LYS A 27 7.870 -1.745 3.792 1.00 1.61 H new ATOM 0 HE2 LYS A 27 6.653 -4.280 3.984 1.00 1.25 H new ATOM 0 HE3 LYS A 27 7.546 -4.366 2.478 1.00 1.25 H new ATOM 0 HZ1 LYS A 27 8.895 -5.055 4.337 1.00 2.05 H new ATOM 0 HZ2 LYS A 27 9.533 -3.641 3.646 1.00 2.05 H new ATOM 0 HZ3 LYS A 27 8.668 -3.557 5.105 1.00 2.05 H new ATOM 366 N CYS A 28 1.940 -2.588 0.768 1.00 0.32 N ATOM 367 CA CYS A 28 1.085 -3.395 -0.078 1.00 0.29 C ATOM 368 C CYS A 28 1.962 -4.283 -0.947 1.00 0.32 C ATOM 369 O CYS A 28 2.814 -3.773 -1.677 1.00 0.49 O ATOM 370 CB CYS A 28 0.234 -2.484 -0.956 1.00 0.36 C ATOM 371 SG CYS A 28 -1.003 -3.373 -1.933 1.00 0.41 S ATOM 0 H CYS A 28 2.199 -1.703 0.331 1.00 0.32 H new ATOM 0 HA CYS A 28 0.426 -4.013 0.532 1.00 0.29 H new ATOM 0 HB2 CYS A 28 -0.270 -1.752 -0.325 1.00 0.36 H new ATOM 0 HB3 CYS A 28 0.887 -1.928 -1.629 1.00 0.36 H new ATOM 376 N ILE A 29 1.816 -5.603 -0.845 1.00 0.28 N ATOM 377 CA ILE A 29 2.458 -6.529 -1.764 1.00 0.32 C ATOM 378 C ILE A 29 1.446 -6.842 -2.866 1.00 0.33 C ATOM 379 O ILE A 29 0.377 -7.382 -2.570 1.00 0.41 O ATOM 380 CB ILE A 29 2.957 -7.768 -1.004 1.00 0.41 C ATOM 381 CG1 ILE A 29 4.187 -7.431 -0.148 1.00 0.64 C ATOM 382 CG2 ILE A 29 3.304 -8.929 -1.951 1.00 0.58 C ATOM 383 CD1 ILE A 29 3.941 -6.438 0.988 1.00 1.35 C ATOM 0 H ILE A 29 1.252 -6.055 -0.125 1.00 0.28 H new ATOM 0 HA ILE A 29 3.347 -6.102 -2.227 1.00 0.32 H new ATOM 0 HB ILE A 29 2.138 -8.084 -0.358 1.00 0.41 H new ATOM 0 HG12 ILE A 29 4.577 -8.355 0.278 1.00 0.64 H new ATOM 0 HG13 ILE A 29 4.963 -7.028 -0.799 1.00 0.64 H new ATOM 0 HG21 ILE A 29 3.652 -9.782 -1.369 1.00 0.58 H new ATOM 0 HG22 ILE A 29 2.417 -9.214 -2.518 1.00 0.58 H new ATOM 0 HG23 ILE A 29 4.089 -8.615 -2.639 1.00 0.58 H new ATOM 0 HD11 ILE A 29 4.871 -6.268 1.531 1.00 1.35 H new ATOM 0 HD12 ILE A 29 3.584 -5.494 0.575 1.00 1.35 H new ATOM 0 HD13 ILE A 29 3.192 -6.843 1.669 1.00 1.35 H new ATOM 395 N LEU A 30 1.778 -6.478 -4.111 1.00 0.35 N ATOM 396 CA LEU A 30 1.003 -6.845 -5.286 1.00 0.41 C ATOM 397 C LEU A 30 0.956 -8.364 -5.404 1.00 0.56 C ATOM 398 O LEU A 30 1.957 -9.044 -5.183 1.00 1.26 O ATOM 399 CB LEU A 30 1.566 -6.197 -6.562 1.00 0.60 C ATOM 400 CG LEU A 30 0.937 -4.826 -6.868 1.00 0.69 C ATOM 401 CD1 LEU A 30 1.165 -3.824 -5.732 1.00 2.03 C ATOM 402 CD2 LEU A 30 1.521 -4.269 -8.171 1.00 2.25 C ATOM 0 H LEU A 30 2.601 -5.915 -4.325 1.00 0.35 H new ATOM 0 HA LEU A 30 -0.013 -6.467 -5.170 1.00 0.41 H new ATOM 0 HB2 LEU A 30 2.645 -6.081 -6.458 1.00 0.60 H new ATOM 0 HB3 LEU A 30 1.397 -6.865 -7.407 1.00 0.60 H new ATOM 0 HG LEU A 30 -0.138 -4.971 -6.971 1.00 0.69 H new ATOM 0 HD11 LEU A 30 0.705 -2.870 -5.990 1.00 2.03 H new ATOM 0 HD12 LEU A 30 0.718 -4.206 -4.814 1.00 2.03 H new ATOM 0 HD13 LEU A 30 2.235 -3.681 -5.582 1.00 2.03 H new ATOM 0 HD21 LEU A 30 1.073 -3.298 -8.385 1.00 2.25 H new ATOM 0 HD22 LEU A 30 2.600 -4.156 -8.067 1.00 2.25 H new ATOM 0 HD23 LEU A 30 1.305 -4.956 -8.989 1.00 2.25 H new ATOM 488 N ASN A 37 -3.648 -8.451 -3.531 1.00 0.63 N ATOM 489 CA ASN A 37 -3.048 -7.286 -2.883 1.00 0.47 C ATOM 490 C ASN A 37 -3.150 -7.469 -1.364 1.00 0.48 C ATOM 491 O ASN A 37 -4.262 -7.641 -0.868 1.00 0.76 O ATOM 492 CB ASN A 37 -3.781 -5.997 -3.319 1.00 0.46 C ATOM 493 CG ASN A 37 -2.978 -5.056 -4.217 1.00 1.01 C ATOM 494 OD1 ASN A 37 -1.775 -5.196 -4.377 1.00 2.43 O ATOM 495 ND2 ASN A 37 -3.627 -4.068 -4.824 1.00 1.09 N ATOM 0 HA ASN A 37 -2.002 -7.195 -3.175 1.00 0.47 H new ATOM 0 HB2 ASN A 37 -4.695 -6.279 -3.842 1.00 0.46 H new ATOM 0 HB3 ASN A 37 -4.081 -5.450 -2.425 1.00 0.46 H new ATOM 0 HD21 ASN A 37 -3.121 -3.421 -5.428 1.00 1.09 H new ATOM 0 HD22 ASN A 37 -4.632 -3.957 -4.686 1.00 1.09 H new ATOM 502 N GLN A 38 -2.017 -7.475 -0.646 1.00 0.33 N ATOM 503 CA GLN A 38 -1.990 -7.631 0.811 1.00 0.34 C ATOM 504 C GLN A 38 -1.211 -6.487 1.458 1.00 0.28 C ATOM 505 O GLN A 38 -0.045 -6.283 1.122 1.00 0.33 O ATOM 506 CB GLN A 38 -1.410 -8.999 1.211 1.00 0.50 C ATOM 507 CG GLN A 38 0.003 -9.275 0.691 1.00 1.47 C ATOM 508 CD GLN A 38 0.533 -10.632 1.138 1.00 1.64 C ATOM 509 OE1 GLN A 38 -0.126 -11.653 0.979 1.00 1.90 O ATOM 510 NE2 GLN A 38 1.734 -10.656 1.710 1.00 3.03 N ATOM 0 H GLN A 38 -1.092 -7.371 -1.063 1.00 0.33 H new ATOM 0 HA GLN A 38 -3.016 -7.591 1.178 1.00 0.34 H new ATOM 0 HB2 GLN A 38 -1.402 -9.070 2.299 1.00 0.50 H new ATOM 0 HB3 GLN A 38 -2.076 -9.781 0.845 1.00 0.50 H new ATOM 0 HG2 GLN A 38 0.001 -9.230 -0.398 1.00 1.47 H new ATOM 0 HG3 GLN A 38 0.675 -8.492 1.042 1.00 1.47 H new ATOM 0 HE21 GLN A 38 2.260 -9.790 1.829 1.00 3.03 H new ATOM 0 HE22 GLN A 38 2.129 -11.540 2.029 1.00 3.03 H new ATOM 519 N CYS A 39 -1.820 -5.745 2.384 1.00 0.30 N ATOM 520 CA CYS A 39 -1.170 -4.641 3.078 1.00 0.27 C ATOM 521 C CYS A 39 -0.553 -5.149 4.382 1.00 0.33 C ATOM 522 O CYS A 39 -1.197 -5.151 5.430 1.00 0.65 O ATOM 523 CB CYS A 39 -2.172 -3.514 3.338 1.00 0.32 C ATOM 524 SG CYS A 39 -1.522 -2.136 4.308 1.00 0.36 S ATOM 0 H CYS A 39 -2.786 -5.898 2.673 1.00 0.30 H new ATOM 0 HA CYS A 39 -0.373 -4.237 2.454 1.00 0.27 H new ATOM 0 HB2 CYS A 39 -2.525 -3.132 2.380 1.00 0.32 H new ATOM 0 HB3 CYS A 39 -3.038 -3.928 3.855 1.00 0.32 H new ATOM 529 N VAL A 40 0.696 -5.613 4.313 1.00 0.36 N ATOM 530 CA VAL A 40 1.424 -6.130 5.468 1.00 0.43 C ATOM 531 C VAL A 40 2.092 -4.972 6.205 1.00 0.43 C ATOM 532 O VAL A 40 2.157 -3.863 5.689 1.00 0.45 O ATOM 533 CB VAL A 40 2.443 -7.200 5.033 1.00 0.53 C ATOM 534 CG1 VAL A 40 1.801 -8.230 4.092 1.00 0.63 C ATOM 535 CG2 VAL A 40 3.683 -6.586 4.371 1.00 0.55 C ATOM 0 H VAL A 40 1.233 -5.640 3.446 1.00 0.36 H new ATOM 0 HA VAL A 40 0.728 -6.615 6.153 1.00 0.43 H new ATOM 0 HB VAL A 40 2.767 -7.706 5.942 1.00 0.53 H new ATOM 0 HG11 VAL A 40 2.545 -8.972 3.802 1.00 0.63 H new ATOM 0 HG12 VAL A 40 0.975 -8.725 4.603 1.00 0.63 H new ATOM 0 HG13 VAL A 40 1.426 -7.725 3.201 1.00 0.63 H new ATOM 0 HG21 VAL A 40 4.372 -7.380 4.082 1.00 0.55 H new ATOM 0 HG22 VAL A 40 3.383 -6.026 3.486 1.00 0.55 H new ATOM 0 HG23 VAL A 40 4.177 -5.916 5.075 1.00 0.55 H new ATOM 545 N THR A 41 2.598 -5.207 7.412 1.00 0.56 N ATOM 546 CA THR A 41 3.218 -4.180 8.235 1.00 0.54 C ATOM 547 C THR A 41 4.635 -3.827 7.747 1.00 0.55 C ATOM 548 O THR A 41 5.198 -4.510 6.890 1.00 0.83 O ATOM 549 CB THR A 41 3.214 -4.676 9.691 1.00 0.78 C ATOM 550 OG1 THR A 41 2.331 -5.778 9.832 1.00 2.34 O ATOM 551 CG2 THR A 41 2.756 -3.561 10.636 1.00 1.82 C ATOM 0 H THR A 41 2.588 -6.128 7.849 1.00 0.56 H new ATOM 0 HA THR A 41 2.648 -3.254 8.161 1.00 0.54 H new ATOM 0 HB THR A 41 4.230 -4.979 9.946 1.00 0.78 H new ATOM 0 HG1 THR A 41 2.338 -6.086 10.762 1.00 2.34 H new ATOM 0 HG21 THR A 41 2.759 -3.929 11.662 1.00 1.82 H new ATOM 0 HG22 THR A 41 3.435 -2.712 10.553 1.00 1.82 H new ATOM 0 HG23 THR A 41 1.748 -3.247 10.366 1.00 1.82 H new ATOM 559 N GLY A 42 5.225 -2.772 8.315 1.00 0.52 N ATOM 560 CA GLY A 42 6.544 -2.269 7.954 1.00 0.73 C ATOM 561 C GLY A 42 6.369 -0.988 7.150 1.00 0.86 C ATOM 562 O GLY A 42 5.551 -0.952 6.241 1.00 2.13 O ATOM 0 H GLY A 42 4.782 -2.232 9.059 1.00 0.52 H new ATOM 0 HA2 GLY A 42 7.134 -2.076 8.850 1.00 0.73 H new ATOM 0 HA3 GLY A 42 7.086 -3.012 7.369 1.00 0.73 H new ATOM 566 N GLU A 43 7.093 0.082 7.474 1.00 0.95 N ATOM 567 CA GLU A 43 6.990 1.320 6.716 1.00 0.84 C ATOM 568 C GLU A 43 7.391 1.100 5.251 1.00 0.81 C ATOM 569 O GLU A 43 8.290 0.310 4.963 1.00 1.10 O ATOM 570 CB GLU A 43 7.826 2.398 7.415 1.00 1.17 C ATOM 571 CG GLU A 43 9.324 2.055 7.444 1.00 1.83 C ATOM 572 CD GLU A 43 9.981 2.616 8.695 1.00 2.52 C ATOM 573 OE1 GLU A 43 10.384 3.797 8.646 1.00 2.79 O ATOM 574 OE2 GLU A 43 10.031 1.851 9.681 1.00 3.68 O ATOM 0 H GLU A 43 7.752 0.114 8.252 1.00 0.95 H new ATOM 0 HA GLU A 43 5.956 1.663 6.690 1.00 0.84 H new ATOM 0 HB2 GLU A 43 7.685 3.351 6.904 1.00 1.17 H new ATOM 0 HB3 GLU A 43 7.466 2.527 8.436 1.00 1.17 H new ATOM 0 HG2 GLU A 43 9.455 0.973 7.413 1.00 1.83 H new ATOM 0 HG3 GLU A 43 9.812 2.461 6.558 1.00 1.83 H new ATOM 581 N GLY A 44 6.697 1.771 4.327 1.00 0.76 N ATOM 582 CA GLY A 44 6.932 1.686 2.894 1.00 0.75 C ATOM 583 C GLY A 44 6.810 3.074 2.273 1.00 0.81 C ATOM 584 O GLY A 44 6.290 3.998 2.899 1.00 1.03 O ATOM 0 H GLY A 44 5.935 2.405 4.569 1.00 0.76 H new ATOM 0 HA2 GLY A 44 7.923 1.276 2.701 1.00 0.75 H new ATOM 0 HA3 GLY A 44 6.212 1.007 2.437 1.00 0.75 H new ATOM 588 N THR A 45 7.310 3.211 1.047 1.00 0.82 N ATOM 589 CA THR A 45 7.305 4.454 0.288 1.00 0.85 C ATOM 590 C THR A 45 5.893 4.725 -0.256 1.00 0.63 C ATOM 591 O THR A 45 5.217 3.775 -0.653 1.00 0.48 O ATOM 592 CB THR A 45 8.349 4.302 -0.830 1.00 1.00 C ATOM 593 OG1 THR A 45 9.606 4.121 -0.208 1.00 1.56 O ATOM 594 CG2 THR A 45 8.447 5.480 -1.803 1.00 1.95 C ATOM 0 H THR A 45 7.741 2.437 0.542 1.00 0.82 H new ATOM 0 HA THR A 45 7.566 5.312 0.907 1.00 0.85 H new ATOM 0 HB THR A 45 8.035 3.454 -1.439 1.00 1.00 H new ATOM 0 HG1 THR A 45 10.299 4.018 -0.894 1.00 1.56 H new ATOM 0 HG21 THR A 45 9.212 5.271 -2.551 1.00 1.95 H new ATOM 0 HG22 THR A 45 7.486 5.625 -2.297 1.00 1.95 H new ATOM 0 HG23 THR A 45 8.713 6.384 -1.255 1.00 1.95 H new ATOM 602 N PRO A 46 5.431 5.985 -0.295 1.00 0.75 N ATOM 603 CA PRO A 46 4.125 6.323 -0.839 1.00 0.75 C ATOM 604 C PRO A 46 4.115 6.254 -2.363 1.00 0.68 C ATOM 605 O PRO A 46 5.147 6.475 -2.991 1.00 0.74 O ATOM 606 CB PRO A 46 3.827 7.737 -0.347 1.00 1.03 C ATOM 607 CG PRO A 46 5.203 8.355 -0.113 1.00 1.16 C ATOM 608 CD PRO A 46 6.086 7.163 0.252 1.00 1.02 C ATOM 0 HA PRO A 46 3.365 5.615 -0.509 1.00 0.75 H new ATOM 0 HB2 PRO A 46 3.258 8.303 -1.084 1.00 1.03 H new ATOM 0 HB3 PRO A 46 3.237 7.723 0.569 1.00 1.03 H new ATOM 0 HG2 PRO A 46 5.569 8.864 -1.005 1.00 1.16 H new ATOM 0 HG3 PRO A 46 5.178 9.093 0.688 1.00 1.16 H new ATOM 0 HD2 PRO A 46 7.087 7.279 -0.164 1.00 1.02 H new ATOM 0 HD3 PRO A 46 6.198 7.079 1.333 1.00 1.02 H new ATOM 616 N LYS A 47 2.951 5.967 -2.956 1.00 0.67 N ATOM 617 CA LYS A 47 2.800 5.876 -4.404 1.00 0.65 C ATOM 618 C LYS A 47 3.255 7.162 -5.107 1.00 0.66 C ATOM 619 O LYS A 47 2.571 8.180 -4.997 1.00 0.90 O ATOM 620 CB LYS A 47 1.361 5.494 -4.782 1.00 0.72 C ATOM 621 CG LYS A 47 1.322 4.631 -6.058 1.00 1.09 C ATOM 622 CD LYS A 47 0.355 5.132 -7.135 1.00 0.92 C ATOM 623 CE LYS A 47 1.023 6.052 -8.171 1.00 1.79 C ATOM 624 NZ LYS A 47 2.099 5.382 -8.939 1.00 2.81 N ATOM 0 H LYS A 47 2.088 5.792 -2.441 1.00 0.67 H new ATOM 0 HA LYS A 47 3.456 5.080 -4.756 1.00 0.65 H new ATOM 0 HB2 LYS A 47 0.900 4.949 -3.958 1.00 0.72 H new ATOM 0 HB3 LYS A 47 0.772 6.398 -4.935 1.00 0.72 H new ATOM 0 HG2 LYS A 47 2.325 4.586 -6.481 1.00 1.09 H new ATOM 0 HG3 LYS A 47 1.045 3.613 -5.784 1.00 1.09 H new ATOM 0 HD2 LYS A 47 -0.082 4.275 -7.648 1.00 0.92 H new ATOM 0 HD3 LYS A 47 -0.464 5.669 -6.657 1.00 0.92 H new ATOM 0 HE2 LYS A 47 0.265 6.419 -8.864 1.00 1.79 H new ATOM 0 HE3 LYS A 47 1.437 6.922 -7.661 1.00 1.79 H new ATOM 0 HZ1 LYS A 47 3.009 5.841 -8.734 1.00 2.81 H new ATOM 0 HZ2 LYS A 47 2.147 4.380 -8.666 1.00 2.81 H new ATOM 0 HZ3 LYS A 47 1.896 5.455 -9.956 1.00 2.81 H new