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 Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 106:sc= 1.3 USER MOD Single : A 9 SER OG : rot 180:sc= 0.956 USER MOD Single : A 11 GLN : amide:sc= -0.886 K(o=-0.89,f=-5.8!) USER MOD Single : A 12 ASN : amide:sc= -0.863 K(o=-0.86,f=-2.3!) USER MOD Single : A 19 SER OG : rot -45:sc= 0.0939 USER MOD Single : A 20 ASN : amide:sc= 1.17 K(o=1.2,f=-0.0014) USER MOD Single : A 24 GLN : amide:sc= -0.746 X(o=-0.75,f=-0.86) USER MOD Single : A 26 ASN : amide:sc= 0.831 K(o=0.83,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -159:sc= 2.19 (180deg=0.443) USER MOD Single : A 37 ASN : amide:sc= -0.237 X(o=-0.24,f=-0.0024) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -162:sc= -0.0148 (180deg=-0.436) USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 3 -9.000 8.111 -3.002 1.00 1.25 N ATOM 34 CA TYR A 3 -7.693 7.481 -3.135 1.00 1.00 C ATOM 35 C TYR A 3 -7.688 6.589 -4.378 1.00 0.87 C ATOM 36 O TYR A 3 -8.734 6.363 -4.985 1.00 0.93 O ATOM 37 CB TYR A 3 -7.392 6.661 -1.873 1.00 1.00 C ATOM 38 CG TYR A 3 -6.844 7.469 -0.718 1.00 0.77 C ATOM 39 CD1 TYR A 3 -7.689 8.311 0.029 1.00 1.15 C ATOM 40 CD2 TYR A 3 -5.478 7.386 -0.395 1.00 1.00 C ATOM 41 CE1 TYR A 3 -7.167 9.070 1.091 1.00 1.32 C ATOM 42 CE2 TYR A 3 -4.965 8.127 0.677 1.00 1.14 C ATOM 43 CZ TYR A 3 -5.806 8.964 1.421 1.00 1.13 C ATOM 44 OH TYR A 3 -5.289 9.684 2.459 1.00 1.57 O ATOM 0 HA TYR A 3 -6.919 8.241 -3.247 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -8.307 6.164 -1.551 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -6.676 5.879 -2.125 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -8.739 8.374 -0.214 1.00 1.15 H new ATOM 0 HD2 TYR A 3 -4.824 6.751 -0.974 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -7.810 9.732 1.651 1.00 1.32 H new ATOM 0 HE2 TYR A 3 -3.918 8.053 0.931 1.00 1.14 H new ATOM 0 HH TYR A 3 -4.333 9.489 2.548 1.00 1.57 H new ATOM 54 N THR A 4 -6.506 6.095 -4.748 1.00 0.79 N ATOM 55 CA THR A 4 -6.267 5.246 -5.904 1.00 0.69 C ATOM 56 C THR A 4 -5.299 4.134 -5.491 1.00 0.60 C ATOM 57 O THR A 4 -4.716 4.193 -4.404 1.00 0.65 O ATOM 58 CB THR A 4 -5.691 6.108 -7.037 1.00 0.94 C ATOM 59 OG1 THR A 4 -4.560 6.818 -6.570 1.00 1.22 O ATOM 60 CG2 THR A 4 -6.719 7.129 -7.537 1.00 1.10 C ATOM 0 H THR A 4 -5.653 6.288 -4.222 1.00 0.79 H new ATOM 0 HA THR A 4 -7.189 4.788 -6.262 1.00 0.69 H new ATOM 0 HB THR A 4 -5.420 5.440 -7.854 1.00 0.94 H new ATOM 0 HG1 THR A 4 -4.195 7.365 -7.296 1.00 1.22 H new ATOM 0 HG21 THR A 4 -6.281 7.724 -8.339 1.00 1.10 H new ATOM 0 HG22 THR A 4 -7.599 6.606 -7.912 1.00 1.10 H new ATOM 0 HG23 THR A 4 -7.010 7.785 -6.716 1.00 1.10 H new ATOM 68 N ASP A 5 -5.157 3.099 -6.321 1.00 0.57 N ATOM 69 CA ASP A 5 -4.422 1.896 -5.951 1.00 0.62 C ATOM 70 C ASP A 5 -2.917 2.074 -6.158 1.00 0.64 C ATOM 71 O ASP A 5 -2.490 2.969 -6.892 1.00 0.60 O ATOM 72 CB ASP A 5 -4.954 0.691 -6.741 1.00 0.66 C ATOM 73 CG ASP A 5 -6.317 0.245 -6.230 1.00 0.84 C ATOM 74 OD1 ASP A 5 -7.258 1.053 -6.393 1.00 1.56 O ATOM 75 OD2 ASP A 5 -6.394 -0.878 -5.691 1.00 1.77 O ATOM 0 H ASP A 5 -5.547 3.074 -7.263 1.00 0.57 H new ATOM 0 HA ASP A 5 -4.579 1.711 -4.888 1.00 0.62 H new ATOM 0 HB2 ASP A 5 -5.028 0.951 -7.797 1.00 0.66 H new ATOM 0 HB3 ASP A 5 -4.248 -0.136 -6.665 1.00 0.66 H new ATOM 80 N CYS A 6 -2.106 1.205 -5.542 1.00 0.79 N ATOM 81 CA CYS A 6 -0.682 1.124 -5.874 1.00 0.71 C ATOM 82 C CYS A 6 -0.443 0.240 -7.093 1.00 0.50 C ATOM 83 O CYS A 6 -1.300 -0.546 -7.488 1.00 0.64 O ATOM 84 CB CYS A 6 0.184 0.602 -4.729 1.00 0.94 C ATOM 85 SG CYS A 6 0.706 1.857 -3.555 1.00 1.54 S ATOM 0 H CYS A 6 -2.410 0.554 -4.818 1.00 0.79 H new ATOM 0 HA CYS A 6 -0.387 2.152 -6.084 1.00 0.71 H new ATOM 0 HB2 CYS A 6 -0.370 -0.169 -4.194 1.00 0.94 H new ATOM 0 HB3 CYS A 6 1.070 0.125 -5.149 1.00 0.94 H new ATOM 90 N THR A 7 0.753 0.365 -7.671 1.00 0.40 N ATOM 91 CA THR A 7 1.176 -0.370 -8.856 1.00 0.50 C ATOM 92 C THR A 7 2.458 -1.179 -8.617 1.00 0.45 C ATOM 93 O THR A 7 2.862 -1.910 -9.520 1.00 0.72 O ATOM 94 CB THR A 7 1.328 0.622 -10.020 1.00 0.81 C ATOM 95 OG1 THR A 7 2.120 1.730 -9.635 1.00 0.96 O ATOM 96 CG2 THR A 7 -0.034 1.166 -10.458 1.00 1.00 C ATOM 0 H THR A 7 1.470 0.998 -7.316 1.00 0.40 H new ATOM 0 HA THR A 7 0.413 -1.107 -9.107 1.00 0.50 H new ATOM 0 HB THR A 7 1.801 0.079 -10.839 1.00 0.81 H new ATOM 0 HG1 THR A 7 3.007 1.657 -10.046 1.00 0.96 H new ATOM 0 HG21 THR A 7 0.102 1.866 -11.283 1.00 1.00 H new ATOM 0 HG22 THR A 7 -0.668 0.341 -10.783 1.00 1.00 H new ATOM 0 HG23 THR A 7 -0.507 1.679 -9.621 1.00 1.00 H new ATOM 104 N GLU A 8 3.070 -1.093 -7.424 1.00 0.43 N ATOM 105 CA GLU A 8 4.367 -1.694 -7.129 1.00 0.42 C ATOM 106 C GLU A 8 4.351 -2.306 -5.721 1.00 0.35 C ATOM 107 O GLU A 8 3.880 -1.663 -4.782 1.00 0.51 O ATOM 108 CB GLU A 8 5.467 -0.625 -7.198 1.00 0.66 C ATOM 109 CG GLU A 8 5.174 0.574 -8.117 1.00 1.47 C ATOM 110 CD GLU A 8 5.314 0.270 -9.599 1.00 3.29 C ATOM 111 OE1 GLU A 8 6.264 -0.459 -9.952 1.00 4.09 O ATOM 112 OE2 GLU A 8 4.481 0.828 -10.347 1.00 4.70 O ATOM 0 H GLU A 8 2.666 -0.595 -6.631 1.00 0.43 H new ATOM 0 HA GLU A 8 4.568 -2.473 -7.865 1.00 0.42 H new ATOM 0 HB2 GLU A 8 5.649 -0.251 -6.190 1.00 0.66 H new ATOM 0 HB3 GLU A 8 6.389 -1.100 -7.533 1.00 0.66 H new ATOM 0 HG2 GLU A 8 4.161 0.927 -7.924 1.00 1.47 H new ATOM 0 HG3 GLU A 8 5.850 1.389 -7.859 1.00 1.47 H new ATOM 119 N SER A 9 4.892 -3.519 -5.541 1.00 0.30 N ATOM 120 CA SER A 9 5.023 -4.097 -4.208 1.00 0.25 C ATOM 121 C SER A 9 5.909 -3.209 -3.335 1.00 0.26 C ATOM 122 O SER A 9 6.915 -2.678 -3.801 1.00 0.36 O ATOM 123 CB SER A 9 5.606 -5.516 -4.252 1.00 0.31 C ATOM 124 OG SER A 9 4.586 -6.460 -4.507 1.00 0.37 O ATOM 0 H SER A 9 5.241 -4.109 -6.296 1.00 0.30 H new ATOM 0 HA SER A 9 4.022 -4.158 -3.781 1.00 0.25 H new ATOM 0 HB2 SER A 9 6.370 -5.578 -5.027 1.00 0.31 H new ATOM 0 HB3 SER A 9 6.094 -5.745 -3.305 1.00 0.31 H new ATOM 0 HG SER A 9 4.973 -7.360 -4.534 1.00 0.37 H new ATOM 130 N GLY A 10 5.547 -3.081 -2.058 1.00 0.34 N ATOM 131 CA GLY A 10 6.339 -2.359 -1.074 1.00 0.40 C ATOM 132 C GLY A 10 5.898 -0.902 -0.941 1.00 0.43 C ATOM 133 O GLY A 10 6.325 -0.214 -0.009 1.00 0.74 O ATOM 0 H GLY A 10 4.688 -3.480 -1.679 1.00 0.34 H new ATOM 0 HA2 GLY A 10 6.253 -2.853 -0.106 1.00 0.40 H new ATOM 0 HA3 GLY A 10 7.391 -2.395 -1.358 1.00 0.40 H new ATOM 137 N GLN A 11 5.048 -0.417 -1.851 1.00 0.52 N ATOM 138 CA GLN A 11 4.545 0.930 -1.762 1.00 0.43 C ATOM 139 C GLN A 11 3.533 1.067 -0.629 1.00 0.33 C ATOM 140 O GLN A 11 3.051 0.070 -0.101 1.00 0.53 O ATOM 141 CB GLN A 11 3.871 1.307 -3.075 1.00 0.58 C ATOM 142 CG GLN A 11 4.850 1.697 -4.173 1.00 0.96 C ATOM 143 CD GLN A 11 4.104 2.039 -5.462 1.00 1.06 C ATOM 144 OE1 GLN A 11 3.079 1.451 -5.800 1.00 2.45 O ATOM 145 NE2 GLN A 11 4.610 3.015 -6.203 1.00 1.21 N ATOM 0 H GLN A 11 4.703 -0.947 -2.651 1.00 0.52 H new ATOM 0 HA GLN A 11 5.386 1.594 -1.561 1.00 0.43 H new ATOM 0 HB2 GLN A 11 3.269 0.466 -3.419 1.00 0.58 H new ATOM 0 HB3 GLN A 11 3.188 2.137 -2.898 1.00 0.58 H new ATOM 0 HG2 GLN A 11 5.443 2.553 -3.852 1.00 0.96 H new ATOM 0 HG3 GLN A 11 5.546 0.878 -4.355 1.00 0.96 H new ATOM 0 HE21 GLN A 11 5.462 3.492 -5.906 1.00 1.21 H new ATOM 0 HE22 GLN A 11 4.148 3.289 -7.070 1.00 1.21 H new ATOM 154 N ASN A 12 3.164 2.301 -0.288 1.00 0.34 N ATOM 155 CA ASN A 12 2.091 2.598 0.645 1.00 0.35 C ATOM 156 C ASN A 12 1.424 3.920 0.279 1.00 0.36 C ATOM 157 O ASN A 12 1.872 4.616 -0.634 1.00 0.55 O ATOM 158 CB ASN A 12 2.627 2.576 2.083 1.00 0.38 C ATOM 159 CG ASN A 12 3.703 3.601 2.406 1.00 0.47 C ATOM 160 OD1 ASN A 12 3.934 4.565 1.686 1.00 0.65 O ATOM 161 ND2 ASN A 12 4.389 3.367 3.519 1.00 0.78 N ATOM 0 H ASN A 12 3.615 3.135 -0.663 1.00 0.34 H new ATOM 0 HA ASN A 12 1.320 1.830 0.580 1.00 0.35 H new ATOM 0 HB2 ASN A 12 1.790 2.729 2.765 1.00 0.38 H new ATOM 0 HB3 ASN A 12 3.026 1.582 2.286 1.00 0.38 H new ATOM 0 HD21 ASN A 12 5.137 4.001 3.800 1.00 0.78 H new ATOM 0 HD22 ASN A 12 4.168 2.554 4.093 1.00 0.78 H new ATOM 168 N LEU A 13 0.347 4.243 1.001 1.00 0.29 N ATOM 169 CA LEU A 13 -0.400 5.490 0.868 1.00 0.40 C ATOM 170 C LEU A 13 -1.239 5.430 -0.417 1.00 0.48 C ATOM 171 O LEU A 13 -1.176 6.301 -1.281 1.00 0.53 O ATOM 172 CB LEU A 13 0.552 6.706 0.986 1.00 0.51 C ATOM 173 CG LEU A 13 0.078 7.848 1.905 1.00 0.60 C ATOM 174 CD1 LEU A 13 -1.185 8.545 1.389 1.00 1.99 C ATOM 175 CD2 LEU A 13 -0.095 7.393 3.360 1.00 1.99 C ATOM 0 H LEU A 13 -0.038 3.623 1.714 1.00 0.29 H new ATOM 0 HA LEU A 13 -1.109 5.622 1.686 1.00 0.40 H new ATOM 0 HB2 LEU A 13 1.518 6.353 1.347 1.00 0.51 H new ATOM 0 HB3 LEU A 13 0.715 7.113 -0.012 1.00 0.51 H new ATOM 0 HG LEU A 13 0.878 8.588 1.886 1.00 0.60 H new ATOM 0 HD11 LEU A 13 -1.470 9.340 2.079 1.00 1.99 H new ATOM 0 HD12 LEU A 13 -0.989 8.971 0.405 1.00 1.99 H new ATOM 0 HD13 LEU A 13 -1.996 7.821 1.316 1.00 1.99 H new ATOM 0 HD21 LEU A 13 -0.430 8.234 3.967 1.00 1.99 H new ATOM 0 HD22 LEU A 13 -0.836 6.595 3.406 1.00 1.99 H new ATOM 0 HD23 LEU A 13 0.858 7.027 3.742 1.00 1.99 H new ATOM 187 N CYS A 14 -2.030 4.360 -0.531 1.00 0.61 N ATOM 188 CA CYS A 14 -2.755 3.951 -1.728 1.00 0.57 C ATOM 189 C CYS A 14 -3.626 2.760 -1.342 1.00 0.47 C ATOM 190 O CYS A 14 -3.394 2.146 -0.297 1.00 0.53 O ATOM 191 CB CYS A 14 -1.759 3.491 -2.790 1.00 0.59 C ATOM 192 SG CYS A 14 -0.842 2.048 -2.214 1.00 1.02 S ATOM 0 H CYS A 14 -2.187 3.725 0.252 1.00 0.61 H new ATOM 0 HA CYS A 14 -3.351 4.776 -2.118 1.00 0.57 H new ATOM 0 HB2 CYS A 14 -2.288 3.249 -3.712 1.00 0.59 H new ATOM 0 HB3 CYS A 14 -1.067 4.300 -3.022 1.00 0.59 H new ATOM 197 N LEU A 15 -4.621 2.445 -2.166 1.00 0.29 N ATOM 198 CA LEU A 15 -5.531 1.327 -1.946 1.00 0.25 C ATOM 199 C LEU A 15 -4.855 0.022 -2.367 1.00 0.38 C ATOM 200 O LEU A 15 -3.989 0.013 -3.245 1.00 0.77 O ATOM 201 CB LEU A 15 -6.871 1.590 -2.653 1.00 0.27 C ATOM 202 CG LEU A 15 -7.452 2.978 -2.326 1.00 0.38 C ATOM 203 CD1 LEU A 15 -8.791 3.194 -3.035 1.00 0.47 C ATOM 204 CD2 LEU A 15 -7.617 3.161 -0.814 1.00 0.45 C ATOM 0 H LEU A 15 -4.820 2.968 -3.019 1.00 0.29 H new ATOM 0 HA LEU A 15 -5.764 1.226 -0.886 1.00 0.25 H new ATOM 0 HB2 LEU A 15 -6.732 1.503 -3.731 1.00 0.27 H new ATOM 0 HB3 LEU A 15 -7.588 0.822 -2.361 1.00 0.27 H new ATOM 0 HG LEU A 15 -6.746 3.725 -2.689 1.00 0.38 H new ATOM 0 HD11 LEU A 15 -9.179 4.182 -2.787 1.00 0.47 H new ATOM 0 HD12 LEU A 15 -8.648 3.121 -4.113 1.00 0.47 H new ATOM 0 HD13 LEU A 15 -9.501 2.433 -2.711 1.00 0.47 H new ATOM 0 HD21 LEU A 15 -8.029 4.149 -0.610 1.00 0.45 H new ATOM 0 HD22 LEU A 15 -8.293 2.399 -0.427 1.00 0.45 H new ATOM 0 HD23 LEU A 15 -6.646 3.065 -0.328 1.00 0.45 H new ATOM 216 N CYS A 16 -5.171 -1.053 -1.635 1.00 0.47 N ATOM 217 CA CYS A 16 -4.436 -2.314 -1.728 1.00 0.46 C ATOM 218 C CYS A 16 -5.411 -3.482 -1.687 1.00 0.59 C ATOM 219 O CYS A 16 -5.572 -4.196 -2.674 1.00 0.73 O ATOM 220 CB CYS A 16 -3.412 -2.412 -0.595 1.00 0.37 C ATOM 221 SG CYS A 16 -2.314 -3.845 -0.725 1.00 0.39 S ATOM 0 H CYS A 16 -5.940 -1.071 -0.965 1.00 0.47 H new ATOM 0 HA CYS A 16 -3.896 -2.349 -2.674 1.00 0.46 H new ATOM 0 HB2 CYS A 16 -2.809 -1.504 -0.583 1.00 0.37 H new ATOM 0 HB3 CYS A 16 -3.941 -2.456 0.357 1.00 0.37 H new ATOM 226 N GLU A 17 -6.119 -3.621 -0.565 1.00 0.63 N ATOM 227 CA GLU A 17 -7.292 -4.477 -0.464 1.00 0.83 C ATOM 228 C GLU A 17 -8.535 -3.589 -0.503 1.00 0.64 C ATOM 229 O GLU A 17 -8.825 -2.865 0.453 1.00 0.63 O ATOM 230 CB GLU A 17 -7.267 -5.344 0.804 1.00 1.11 C ATOM 231 CG GLU A 17 -6.167 -6.417 0.775 1.00 1.52 C ATOM 232 CD GLU A 17 -4.898 -5.981 1.491 1.00 2.24 C ATOM 233 OE1 GLU A 17 -4.378 -4.902 1.150 1.00 3.56 O ATOM 234 OE2 GLU A 17 -4.444 -6.721 2.390 1.00 2.90 O ATOM 0 H GLU A 17 -5.889 -3.137 0.303 1.00 0.63 H new ATOM 0 HA GLU A 17 -7.302 -5.172 -1.304 1.00 0.83 H new ATOM 0 HB2 GLU A 17 -7.119 -4.703 1.673 1.00 1.11 H new ATOM 0 HB3 GLU A 17 -8.236 -5.828 0.926 1.00 1.11 H new ATOM 0 HG2 GLU A 17 -6.544 -7.329 1.237 1.00 1.52 H new ATOM 0 HG3 GLU A 17 -5.929 -6.659 -0.261 1.00 1.52 H new ATOM 241 N GLY A 18 -9.290 -3.656 -1.602 1.00 0.58 N ATOM 242 CA GLY A 18 -10.527 -2.910 -1.757 1.00 0.48 C ATOM 243 C GLY A 18 -10.280 -1.417 -1.567 1.00 0.36 C ATOM 244 O GLY A 18 -9.419 -0.846 -2.227 1.00 0.48 O ATOM 0 H GLY A 18 -9.054 -4.233 -2.409 1.00 0.58 H new ATOM 0 HA2 GLY A 18 -10.946 -3.092 -2.747 1.00 0.48 H new ATOM 0 HA3 GLY A 18 -11.262 -3.258 -1.031 1.00 0.48 H new ATOM 248 N SER A 19 -11.025 -0.791 -0.652 1.00 0.42 N ATOM 249 CA SER A 19 -10.914 0.633 -0.360 1.00 0.48 C ATOM 250 C SER A 19 -10.046 0.885 0.878 1.00 0.54 C ATOM 251 O SER A 19 -9.981 2.009 1.372 1.00 0.69 O ATOM 252 CB SER A 19 -12.331 1.203 -0.190 1.00 0.57 C ATOM 253 OG SER A 19 -12.360 2.612 -0.297 1.00 0.84 O ATOM 0 H SER A 19 -11.729 -1.268 -0.089 1.00 0.42 H new ATOM 0 HA SER A 19 -10.417 1.141 -1.186 1.00 0.48 H new ATOM 0 HB2 SER A 19 -12.987 0.770 -0.945 1.00 0.57 H new ATOM 0 HB3 SER A 19 -12.725 0.907 0.782 1.00 0.57 H new ATOM 0 HG SER A 19 -11.624 2.995 0.225 1.00 0.84 H new ATOM 259 N ASN A 20 -9.372 -0.144 1.401 1.00 0.55 N ATOM 260 CA ASN A 20 -8.499 0.036 2.549 1.00 0.65 C ATOM 261 C ASN A 20 -7.171 0.588 2.050 1.00 0.44 C ATOM 262 O ASN A 20 -6.497 -0.041 1.231 1.00 0.37 O ATOM 263 CB ASN A 20 -8.282 -1.271 3.307 1.00 0.86 C ATOM 264 CG ASN A 20 -9.595 -1.918 3.734 1.00 1.02 C ATOM 265 OD1 ASN A 20 -10.128 -1.615 4.796 1.00 1.79 O ATOM 266 ND2 ASN A 20 -10.137 -2.807 2.908 1.00 1.57 N ATOM 0 H ASN A 20 -9.418 -1.099 1.047 1.00 0.55 H new ATOM 0 HA ASN A 20 -8.965 0.731 3.248 1.00 0.65 H new ATOM 0 HB2 ASN A 20 -7.725 -1.965 2.677 1.00 0.86 H new ATOM 0 HB3 ASN A 20 -7.670 -1.080 4.189 1.00 0.86 H new ATOM 0 HD21 ASN A 20 -11.019 -3.257 3.151 1.00 1.57 H new ATOM 0 HD22 ASN A 20 -9.671 -3.039 2.031 1.00 1.57 H new ATOM 273 N VAL A 21 -6.815 1.772 2.540 1.00 0.47 N ATOM 274 CA VAL A 21 -5.570 2.428 2.191 1.00 0.34 C ATOM 275 C VAL A 21 -4.443 1.812 3.010 1.00 0.33 C ATOM 276 O VAL A 21 -4.456 1.850 4.240 1.00 0.48 O ATOM 277 CB VAL A 21 -5.684 3.958 2.363 1.00 0.47 C ATOM 278 CG1 VAL A 21 -5.829 4.433 3.818 1.00 1.49 C ATOM 279 CG2 VAL A 21 -4.477 4.666 1.737 1.00 1.49 C ATOM 0 H VAL A 21 -7.390 2.302 3.195 1.00 0.47 H new ATOM 0 HA VAL A 21 -5.342 2.269 1.137 1.00 0.34 H new ATOM 0 HB VAL A 21 -6.608 4.223 1.849 1.00 0.47 H new ATOM 0 HG11 VAL A 21 -5.902 5.520 3.840 1.00 1.49 H new ATOM 0 HG12 VAL A 21 -6.729 4.000 4.254 1.00 1.49 H new ATOM 0 HG13 VAL A 21 -4.959 4.116 4.393 1.00 1.49 H new ATOM 0 HG21 VAL A 21 -4.578 5.743 1.870 1.00 1.49 H new ATOM 0 HG22 VAL A 21 -3.563 4.325 2.223 1.00 1.49 H new ATOM 0 HG23 VAL A 21 -4.431 4.434 0.673 1.00 1.49 H new ATOM 289 N CYS A 22 -3.451 1.240 2.334 1.00 0.32 N ATOM 290 CA CYS A 22 -2.297 0.677 3.006 1.00 0.37 C ATOM 291 C CYS A 22 -1.370 1.823 3.388 1.00 0.57 C ATOM 292 O CYS A 22 -0.420 2.120 2.673 1.00 0.83 O ATOM 293 CB CYS A 22 -1.616 -0.339 2.095 1.00 0.45 C ATOM 294 SG CYS A 22 -0.500 -1.432 2.990 1.00 0.46 S ATOM 0 H CYS A 22 -3.429 1.157 1.318 1.00 0.32 H new ATOM 0 HA CYS A 22 -2.587 0.146 3.912 1.00 0.37 H new ATOM 0 HB2 CYS A 22 -2.376 -0.936 1.590 1.00 0.45 H new ATOM 0 HB3 CYS A 22 -1.059 0.189 1.321 1.00 0.45 H new ATOM 299 N GLY A 23 -1.714 2.549 4.453 1.00 0.69 N ATOM 300 CA GLY A 23 -1.048 3.792 4.815 1.00 1.09 C ATOM 301 C GLY A 23 0.350 3.584 5.403 1.00 0.78 C ATOM 302 O GLY A 23 0.789 2.452 5.617 1.00 0.48 O ATOM 0 H GLY A 23 -2.467 2.286 5.089 1.00 0.69 H new ATOM 0 HA2 GLY A 23 -0.972 4.425 3.931 1.00 1.09 H new ATOM 0 HA3 GLY A 23 -1.663 4.327 5.539 1.00 1.09 H new ATOM 306 N GLN A 24 1.037 4.695 5.695 1.00 0.91 N ATOM 307 CA GLN A 24 2.336 4.685 6.353 1.00 0.67 C ATOM 308 C GLN A 24 2.313 3.778 7.586 1.00 0.46 C ATOM 309 O GLN A 24 1.268 3.606 8.213 1.00 0.67 O ATOM 310 CB GLN A 24 2.811 6.117 6.649 1.00 0.86 C ATOM 311 CG GLN A 24 1.944 6.903 7.649 1.00 1.75 C ATOM 312 CD GLN A 24 2.208 6.519 9.104 1.00 3.03 C ATOM 313 OE1 GLN A 24 3.347 6.524 9.554 1.00 3.59 O ATOM 314 NE2 GLN A 24 1.168 6.184 9.859 1.00 4.65 N ATOM 0 H GLN A 24 0.698 5.632 5.476 1.00 0.91 H new ATOM 0 HA GLN A 24 3.076 4.257 5.677 1.00 0.67 H new ATOM 0 HB2 GLN A 24 3.830 6.072 7.033 1.00 0.86 H new ATOM 0 HB3 GLN A 24 2.848 6.671 5.711 1.00 0.86 H new ATOM 0 HG2 GLN A 24 2.130 7.969 7.522 1.00 1.75 H new ATOM 0 HG3 GLN A 24 0.892 6.733 7.420 1.00 1.75 H new ATOM 0 HE21 GLN A 24 0.228 6.187 9.463 1.00 4.65 H new ATOM 0 HE22 GLN A 24 1.309 5.924 10.835 1.00 4.65 H new ATOM 323 N GLY A 25 3.439 3.126 7.872 1.00 0.32 N ATOM 324 CA GLY A 25 3.483 2.027 8.822 1.00 0.51 C ATOM 325 C GLY A 25 3.224 0.682 8.138 1.00 0.47 C ATOM 326 O GLY A 25 3.638 -0.349 8.671 1.00 0.65 O ATOM 0 H GLY A 25 4.341 3.347 7.451 1.00 0.32 H new ATOM 0 HA2 GLY A 25 4.457 2.006 9.311 1.00 0.51 H new ATOM 0 HA3 GLY A 25 2.739 2.189 9.602 1.00 0.51 H new ATOM 330 N ASN A 26 2.598 0.664 6.953 1.00 0.42 N ATOM 331 CA ASN A 26 2.246 -0.549 6.216 1.00 0.36 C ATOM 332 C ASN A 26 2.841 -0.495 4.805 1.00 0.30 C ATOM 333 O ASN A 26 3.389 0.543 4.419 1.00 0.41 O ATOM 334 CB ASN A 26 0.719 -0.703 6.150 1.00 0.43 C ATOM 335 CG ASN A 26 0.011 -0.410 7.470 1.00 0.57 C ATOM 336 OD1 ASN A 26 -0.290 -1.315 8.240 1.00 1.94 O ATOM 337 ND2 ASN A 26 -0.257 0.864 7.741 1.00 2.01 N ATOM 0 H ASN A 26 2.317 1.518 6.471 1.00 0.42 H new ATOM 0 HA ASN A 26 2.659 -1.413 6.736 1.00 0.36 H new ATOM 0 HB2 ASN A 26 0.329 -0.034 5.383 1.00 0.43 H new ATOM 0 HB3 ASN A 26 0.479 -1.719 5.838 1.00 0.43 H new ATOM 0 HD21 ASN A 26 -0.727 1.112 8.612 1.00 2.01 H new ATOM 0 HD22 ASN A 26 0.007 1.593 7.078 1.00 2.01 H new ATOM 344 N LYS A 27 2.764 -1.610 4.060 1.00 0.30 N ATOM 345 CA LYS A 27 3.195 -1.762 2.675 1.00 0.35 C ATOM 346 C LYS A 27 2.234 -2.671 1.913 1.00 0.30 C ATOM 347 O LYS A 27 1.858 -3.719 2.434 1.00 0.33 O ATOM 348 CB LYS A 27 4.569 -2.430 2.577 1.00 0.66 C ATOM 349 CG LYS A 27 5.575 -1.964 3.619 1.00 1.39 C ATOM 350 CD LYS A 27 5.573 -2.866 4.865 1.00 2.36 C ATOM 351 CE LYS A 27 6.775 -3.821 4.871 1.00 1.61 C ATOM 352 NZ LYS A 27 8.042 -3.107 5.139 1.00 2.57 N ATOM 0 H LYS A 27 2.376 -2.475 4.437 1.00 0.30 H new ATOM 0 HA LYS A 27 3.225 -0.756 2.256 1.00 0.35 H new ATOM 0 HB2 LYS A 27 4.442 -3.508 2.671 1.00 0.66 H new ATOM 0 HB3 LYS A 27 4.980 -2.242 1.585 1.00 0.66 H new ATOM 0 HG2 LYS A 27 6.573 -1.954 3.180 1.00 1.39 H new ATOM 0 HG3 LYS A 27 5.345 -0.940 3.912 1.00 1.39 H new ATOM 0 HD2 LYS A 27 5.594 -2.248 5.763 1.00 2.36 H new ATOM 0 HD3 LYS A 27 4.649 -3.443 4.896 1.00 2.36 H new ATOM 0 HE2 LYS A 27 6.624 -4.590 5.628 1.00 1.61 H new ATOM 0 HE3 LYS A 27 6.840 -4.329 3.909 1.00 1.61 H new ATOM 0 HZ1 LYS A 27 8.841 -3.677 4.795 1.00 2.57 H new ATOM 0 HZ2 LYS A 27 8.034 -2.190 4.649 1.00 2.57 H new ATOM 0 HZ3 LYS A 27 8.143 -2.952 6.162 1.00 2.57 H new ATOM 366 N CYS A 28 1.883 -2.311 0.677 1.00 0.34 N ATOM 367 CA CYS A 28 1.055 -3.127 -0.195 1.00 0.33 C ATOM 368 C CYS A 28 1.946 -4.060 -0.999 1.00 0.31 C ATOM 369 O CYS A 28 2.801 -3.590 -1.747 1.00 0.52 O ATOM 370 CB CYS A 28 0.264 -2.249 -1.165 1.00 0.42 C ATOM 371 SG CYS A 28 -0.911 -3.212 -2.144 1.00 0.45 S ATOM 0 H CYS A 28 2.173 -1.430 0.253 1.00 0.34 H new ATOM 0 HA CYS A 28 0.358 -3.697 0.420 1.00 0.33 H new ATOM 0 HB2 CYS A 28 -0.272 -1.483 -0.606 1.00 0.42 H new ATOM 0 HB3 CYS A 28 0.954 -1.732 -1.832 1.00 0.42 H new ATOM 376 N ILE A 29 1.784 -5.372 -0.841 1.00 0.22 N ATOM 377 CA ILE A 29 2.410 -6.369 -1.686 1.00 0.28 C ATOM 378 C ILE A 29 1.394 -6.721 -2.780 1.00 0.31 C ATOM 379 O ILE A 29 0.224 -6.990 -2.478 1.00 0.45 O ATOM 380 CB ILE A 29 2.819 -7.563 -0.806 1.00 0.42 C ATOM 381 CG1 ILE A 29 4.093 -7.273 0.008 1.00 0.52 C ATOM 382 CG2 ILE A 29 3.082 -8.821 -1.639 1.00 0.69 C ATOM 383 CD1 ILE A 29 4.080 -5.993 0.848 1.00 1.35 C ATOM 0 H ILE A 29 1.201 -5.773 -0.106 1.00 0.22 H new ATOM 0 HA ILE A 29 3.321 -6.020 -2.172 1.00 0.28 H new ATOM 0 HB ILE A 29 1.978 -7.727 -0.133 1.00 0.42 H new ATOM 0 HG12 ILE A 29 4.275 -8.118 0.673 1.00 0.52 H new ATOM 0 HG13 ILE A 29 4.936 -7.222 -0.681 1.00 0.52 H new ATOM 0 HG21 ILE A 29 3.368 -9.641 -0.980 1.00 0.69 H new ATOM 0 HG22 ILE A 29 2.178 -9.092 -2.184 1.00 0.69 H new ATOM 0 HG23 ILE A 29 3.888 -8.627 -2.347 1.00 0.69 H new ATOM 0 HD11 ILE A 29 5.028 -5.895 1.376 1.00 1.35 H new ATOM 0 HD12 ILE A 29 3.937 -5.131 0.196 1.00 1.35 H new ATOM 0 HD13 ILE A 29 3.265 -6.040 1.571 1.00 1.35 H new ATOM 395 N LEU A 30 1.827 -6.698 -4.048 1.00 0.50 N ATOM 396 CA LEU A 30 0.988 -7.003 -5.204 1.00 0.52 C ATOM 397 C LEU A 30 0.721 -8.497 -5.325 1.00 0.77 C ATOM 398 O LEU A 30 1.111 -9.145 -6.294 1.00 1.50 O ATOM 399 CB LEU A 30 1.634 -6.508 -6.496 1.00 0.84 C ATOM 400 CG LEU A 30 1.906 -5.009 -6.531 1.00 1.44 C ATOM 401 CD1 LEU A 30 2.586 -4.756 -7.872 1.00 2.95 C ATOM 402 CD2 LEU A 30 0.641 -4.154 -6.399 1.00 1.53 C ATOM 0 H LEU A 30 2.787 -6.462 -4.298 1.00 0.50 H new ATOM 0 HA LEU A 30 0.041 -6.486 -5.049 1.00 0.52 H new ATOM 0 HB2 LEU A 30 2.574 -7.039 -6.644 1.00 0.84 H new ATOM 0 HB3 LEU A 30 0.987 -6.767 -7.334 1.00 0.84 H new ATOM 0 HG LEU A 30 2.523 -4.722 -5.679 1.00 1.44 H new ATOM 0 HD11 LEU A 30 2.813 -3.695 -7.970 1.00 2.95 H new ATOM 0 HD12 LEU A 30 3.510 -5.332 -7.926 1.00 2.95 H new ATOM 0 HD13 LEU A 30 1.921 -5.061 -8.680 1.00 2.95 H new ATOM 0 HD21 LEU A 30 0.910 -3.098 -6.432 1.00 1.53 H new ATOM 0 HD22 LEU A 30 -0.039 -4.381 -7.220 1.00 1.53 H new ATOM 0 HD23 LEU A 30 0.151 -4.374 -5.451 1.00 1.53 H new ATOM 488 N ASN A 37 -3.846 -8.992 -3.488 1.00 0.85 N ATOM 489 CA ASN A 37 -3.189 -7.914 -2.747 1.00 0.74 C ATOM 490 C ASN A 37 -3.209 -8.093 -1.231 1.00 0.64 C ATOM 491 O ASN A 37 -4.199 -8.554 -0.670 1.00 0.78 O ATOM 492 CB ASN A 37 -3.852 -6.577 -3.076 1.00 0.73 C ATOM 493 CG ASN A 37 -3.386 -6.027 -4.413 1.00 0.96 C ATOM 494 OD1 ASN A 37 -4.064 -6.173 -5.423 1.00 1.87 O ATOM 495 ND2 ASN A 37 -2.198 -5.430 -4.439 1.00 1.67 N ATOM 0 HA ASN A 37 -2.146 -7.939 -3.063 1.00 0.74 H new ATOM 0 HB2 ASN A 37 -4.935 -6.703 -3.093 1.00 0.73 H new ATOM 0 HB3 ASN A 37 -3.627 -5.857 -2.289 1.00 0.73 H new ATOM 0 HD21 ASN A 37 -1.824 -5.076 -5.320 1.00 1.67 H new ATOM 0 HD22 ASN A 37 -1.661 -5.326 -3.578 1.00 1.67 H new ATOM 502 N GLN A 38 -2.063 -7.777 -0.602 1.00 0.49 N ATOM 503 CA GLN A 38 -1.808 -7.990 0.821 1.00 0.51 C ATOM 504 C GLN A 38 -1.121 -6.757 1.413 1.00 0.39 C ATOM 505 O GLN A 38 0.039 -6.485 1.095 1.00 0.42 O ATOM 506 CB GLN A 38 -0.942 -9.245 1.036 1.00 0.56 C ATOM 507 CG GLN A 38 -1.468 -10.403 0.186 1.00 1.45 C ATOM 508 CD GLN A 38 -0.903 -11.774 0.528 1.00 1.93 C ATOM 509 OE1 GLN A 38 -0.241 -11.965 1.544 1.00 2.13 O ATOM 510 NE2 GLN A 38 -1.191 -12.730 -0.347 1.00 3.15 N ATOM 0 H GLN A 38 -1.272 -7.356 -1.089 1.00 0.49 H new ATOM 0 HA GLN A 38 -2.759 -8.145 1.330 1.00 0.51 H new ATOM 0 HB2 GLN A 38 0.093 -9.031 0.771 1.00 0.56 H new ATOM 0 HB3 GLN A 38 -0.950 -9.525 2.089 1.00 0.56 H new ATOM 0 HG2 GLN A 38 -2.553 -10.441 0.286 1.00 1.45 H new ATOM 0 HG3 GLN A 38 -1.251 -10.190 -0.861 1.00 1.45 H new ATOM 0 HE21 GLN A 38 -1.746 -12.513 -1.175 1.00 3.15 H new ATOM 0 HE22 GLN A 38 -0.857 -13.681 -0.191 1.00 3.15 H new ATOM 519 N CYS A 39 -1.812 -6.010 2.270 1.00 0.33 N ATOM 520 CA CYS A 39 -1.241 -4.893 3.007 1.00 0.28 C ATOM 521 C CYS A 39 -0.542 -5.424 4.260 1.00 0.36 C ATOM 522 O CYS A 39 -1.210 -5.755 5.238 1.00 0.50 O ATOM 523 CB CYS A 39 -2.337 -3.891 3.374 1.00 0.40 C ATOM 524 SG CYS A 39 -1.714 -2.488 4.319 1.00 0.32 S ATOM 0 H CYS A 39 -2.799 -6.168 2.473 1.00 0.33 H new ATOM 0 HA CYS A 39 -0.509 -4.377 2.387 1.00 0.28 H new ATOM 0 HB2 CYS A 39 -2.810 -3.527 2.462 1.00 0.40 H new ATOM 0 HB3 CYS A 39 -3.108 -4.399 3.953 1.00 0.40 H new ATOM 529 N VAL A 40 0.790 -5.547 4.235 1.00 0.40 N ATOM 530 CA VAL A 40 1.565 -6.038 5.373 1.00 0.52 C ATOM 531 C VAL A 40 2.109 -4.857 6.174 1.00 0.41 C ATOM 532 O VAL A 40 2.094 -3.720 5.707 1.00 0.42 O ATOM 533 CB VAL A 40 2.673 -7.014 4.931 1.00 0.69 C ATOM 534 CG1 VAL A 40 2.155 -8.040 3.914 1.00 0.90 C ATOM 535 CG2 VAL A 40 3.906 -6.298 4.372 1.00 0.72 C ATOM 0 H VAL A 40 1.359 -5.308 3.423 1.00 0.40 H new ATOM 0 HA VAL A 40 0.907 -6.612 6.026 1.00 0.52 H new ATOM 0 HB VAL A 40 2.979 -7.541 5.835 1.00 0.69 H new ATOM 0 HG11 VAL A 40 2.966 -8.710 3.627 1.00 0.90 H new ATOM 0 HG12 VAL A 40 1.347 -8.619 4.361 1.00 0.90 H new ATOM 0 HG13 VAL A 40 1.784 -7.521 3.030 1.00 0.90 H new ATOM 0 HG21 VAL A 40 4.653 -7.035 4.077 1.00 0.72 H new ATOM 0 HG22 VAL A 40 3.620 -5.704 3.504 1.00 0.72 H new ATOM 0 HG23 VAL A 40 4.325 -5.644 5.137 1.00 0.72 H new ATOM 545 N THR A 41 2.607 -5.126 7.380 1.00 0.55 N ATOM 546 CA THR A 41 3.008 -4.101 8.335 1.00 0.40 C ATOM 547 C THR A 41 4.527 -3.881 8.277 1.00 0.56 C ATOM 548 O THR A 41 5.262 -4.749 7.809 1.00 0.88 O ATOM 549 CB THR A 41 2.526 -4.505 9.742 1.00 0.59 C ATOM 550 OG1 THR A 41 1.339 -5.274 9.677 1.00 2.42 O ATOM 551 CG2 THR A 41 2.184 -3.267 10.572 1.00 2.17 C ATOM 0 H THR A 41 2.744 -6.077 7.723 1.00 0.55 H new ATOM 0 HA THR A 41 2.543 -3.148 8.080 1.00 0.40 H new ATOM 0 HB THR A 41 3.337 -5.077 10.192 1.00 0.59 H new ATOM 0 HG1 THR A 41 1.057 -5.518 10.583 1.00 2.42 H new ATOM 0 HG21 THR A 41 1.846 -3.574 11.562 1.00 2.17 H new ATOM 0 HG22 THR A 41 3.069 -2.639 10.670 1.00 2.17 H new ATOM 0 HG23 THR A 41 1.393 -2.704 10.077 1.00 2.17 H new ATOM 559 N GLY A 42 5.005 -2.728 8.758 1.00 0.63 N ATOM 560 CA GLY A 42 6.419 -2.447 8.987 1.00 1.13 C ATOM 561 C GLY A 42 7.007 -1.494 7.943 1.00 1.07 C ATOM 562 O GLY A 42 8.088 -1.765 7.425 1.00 2.63 O ATOM 0 H GLY A 42 4.399 -1.946 9.004 1.00 0.63 H new ATOM 0 HA2 GLY A 42 6.543 -2.014 9.980 1.00 1.13 H new ATOM 0 HA3 GLY A 42 6.978 -3.383 8.975 1.00 1.13 H new ATOM 566 N GLU A 43 6.272 -0.419 7.640 1.00 1.06 N ATOM 567 CA GLU A 43 6.619 0.751 6.824 1.00 0.84 C ATOM 568 C GLU A 43 7.030 0.477 5.365 1.00 0.78 C ATOM 569 O GLU A 43 7.621 -0.551 5.039 1.00 1.15 O ATOM 570 CB GLU A 43 7.605 1.649 7.573 1.00 1.04 C ATOM 571 CG GLU A 43 7.602 3.071 6.997 1.00 1.64 C ATOM 572 CD GLU A 43 8.345 4.036 7.908 1.00 2.07 C ATOM 573 OE1 GLU A 43 9.450 3.657 8.349 1.00 2.43 O ATOM 574 OE2 GLU A 43 7.779 5.121 8.154 1.00 3.15 O ATOM 0 H GLU A 43 5.320 -0.338 7.997 1.00 1.06 H new ATOM 0 HA GLU A 43 5.681 1.290 6.687 1.00 0.84 H new ATOM 0 HB2 GLU A 43 7.342 1.681 8.630 1.00 1.04 H new ATOM 0 HB3 GLU A 43 8.608 1.228 7.506 1.00 1.04 H new ATOM 0 HG2 GLU A 43 8.066 3.068 6.011 1.00 1.64 H new ATOM 0 HG3 GLU A 43 6.575 3.410 6.864 1.00 1.64 H new ATOM 581 N GLY A 44 6.660 1.389 4.460 1.00 0.67 N ATOM 582 CA GLY A 44 6.733 1.205 3.015 1.00 0.69 C ATOM 583 C GLY A 44 6.984 2.522 2.293 1.00 0.56 C ATOM 584 O GLY A 44 7.094 3.575 2.923 1.00 0.53 O ATOM 0 H GLY A 44 6.291 2.302 4.726 1.00 0.67 H new ATOM 0 HA2 GLY A 44 7.531 0.502 2.777 1.00 0.69 H new ATOM 0 HA3 GLY A 44 5.803 0.765 2.656 1.00 0.69 H new ATOM 588 N THR A 45 7.063 2.451 0.963 1.00 0.68 N ATOM 589 CA THR A 45 7.504 3.548 0.113 1.00 0.62 C ATOM 590 C THR A 45 6.302 4.347 -0.422 1.00 0.42 C ATOM 591 O THR A 45 5.376 3.750 -0.962 1.00 0.44 O ATOM 592 CB THR A 45 8.326 2.929 -1.029 1.00 0.97 C ATOM 593 OG1 THR A 45 9.261 2.015 -0.488 1.00 2.37 O ATOM 594 CG2 THR A 45 9.081 3.976 -1.849 1.00 1.37 C ATOM 0 H THR A 45 6.816 1.611 0.440 1.00 0.68 H new ATOM 0 HA THR A 45 8.114 4.255 0.676 1.00 0.62 H new ATOM 0 HB THR A 45 7.624 2.429 -1.696 1.00 0.97 H new ATOM 0 HG1 THR A 45 9.786 1.617 -1.213 1.00 2.37 H new ATOM 0 HG21 THR A 45 9.644 3.482 -2.641 1.00 1.37 H new ATOM 0 HG22 THR A 45 8.370 4.674 -2.291 1.00 1.37 H new ATOM 0 HG23 THR A 45 9.768 4.520 -1.201 1.00 1.37 H new ATOM 602 N PRO A 46 6.274 5.683 -0.332 1.00 0.56 N ATOM 603 CA PRO A 46 5.172 6.442 -0.899 1.00 0.70 C ATOM 604 C PRO A 46 5.160 6.304 -2.422 1.00 0.72 C ATOM 605 O PRO A 46 6.201 6.393 -3.074 1.00 0.84 O ATOM 606 CB PRO A 46 5.395 7.889 -0.460 1.00 1.04 C ATOM 607 CG PRO A 46 6.907 7.963 -0.248 1.00 1.09 C ATOM 608 CD PRO A 46 7.263 6.565 0.262 1.00 0.77 C ATOM 0 HA PRO A 46 4.203 6.081 -0.555 1.00 0.70 H new ATOM 0 HB2 PRO A 46 5.060 8.596 -1.219 1.00 1.04 H new ATOM 0 HB3 PRO A 46 4.849 8.121 0.454 1.00 1.04 H new ATOM 0 HG2 PRO A 46 7.431 8.198 -1.174 1.00 1.09 H new ATOM 0 HG3 PRO A 46 7.174 8.734 0.474 1.00 1.09 H new ATOM 0 HD2 PRO A 46 8.273 6.282 -0.035 1.00 0.77 H new ATOM 0 HD3 PRO A 46 7.227 6.521 1.351 1.00 0.77 H new ATOM 616 N LYS A 47 3.978 6.080 -2.997 1.00 0.70 N ATOM 617 CA LYS A 47 3.819 6.003 -4.439 1.00 0.76 C ATOM 618 C LYS A 47 4.143 7.356 -5.104 1.00 0.85 C ATOM 619 O LYS A 47 3.601 8.375 -4.680 1.00 0.98 O ATOM 620 CB LYS A 47 2.392 5.528 -4.763 1.00 0.79 C ATOM 621 CG LYS A 47 2.113 5.686 -6.260 1.00 1.03 C ATOM 622 CD LYS A 47 1.280 4.572 -6.895 1.00 1.06 C ATOM 623 CE LYS A 47 1.442 4.663 -8.422 1.00 1.63 C ATOM 624 NZ LYS A 47 1.276 6.052 -8.914 1.00 2.48 N ATOM 0 H LYS A 47 3.112 5.948 -2.475 1.00 0.70 H new ATOM 0 HA LYS A 47 4.526 5.280 -4.847 1.00 0.76 H new ATOM 0 HB2 LYS A 47 2.272 4.485 -4.471 1.00 0.79 H new ATOM 0 HB3 LYS A 47 1.669 6.105 -4.187 1.00 0.79 H new ATOM 0 HG2 LYS A 47 1.600 6.635 -6.418 1.00 1.03 H new ATOM 0 HG3 LYS A 47 3.066 5.748 -6.785 1.00 1.03 H new ATOM 0 HD2 LYS A 47 1.610 3.598 -6.535 1.00 1.06 H new ATOM 0 HD3 LYS A 47 0.231 4.676 -6.617 1.00 1.06 H new ATOM 0 HE2 LYS A 47 2.427 4.293 -8.705 1.00 1.63 H new ATOM 0 HE3 LYS A 47 0.708 4.017 -8.904 1.00 1.63 H new ATOM 0 HZ1 LYS A 47 1.088 6.038 -9.937 1.00 2.48 H new ATOM 0 HZ2 LYS A 47 0.478 6.502 -8.421 1.00 2.48 H new ATOM 0 HZ3 LYS A 47 2.146 6.592 -8.730 1.00 2.48 H new