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 -7:sc= 0.028 USER MOD Set 1.2: A 11 GLN : amide:sc= -0.172 K(o=-0.14,f=-1.7!) USER MOD Set 2.1: A 4 THR OG1 : rot -160:sc= 0.0697 USER MOD Set 2.2: A 47 LYS NZ :NH3+ 161:sc= 0.0678 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.251 USER MOD Single : A 12 ASN : amide:sc= -0.128 K(o=-0.13,f=-3.6!) USER MOD Single : A 19 SER OG : rot -39:sc= 0.769 USER MOD Single : A 20 ASN : amide:sc= -0.122 K(o=-0.12,f=-2!) USER MOD Single : A 24 GLN : amide:sc= 0.442 K(o=0.44,f=-3.8!) USER MOD Single : A 26 ASN : amide:sc= 0.429 X(o=0.43,f=-0.015) USER MOD Single : A 27 LYS NZ :NH3+ 145:sc= 1.28 (180deg=1.14) USER MOD Single : A 37 ASN : amide:sc= -1.5 K(o=-1.5,f=-6.2!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.122 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 3 -7.790 7.910 -2.621 1.00 1.04 N ATOM 34 CA TYR A 3 -6.463 7.429 -3.010 1.00 0.75 C ATOM 35 C TYR A 3 -6.583 6.604 -4.307 1.00 0.71 C ATOM 36 O TYR A 3 -7.671 6.529 -4.870 1.00 0.78 O ATOM 37 CB TYR A 3 -5.842 6.669 -1.818 1.00 1.12 C ATOM 38 CG TYR A 3 -6.038 7.349 -0.474 1.00 0.66 C ATOM 39 CD1 TYR A 3 -5.140 8.346 -0.042 1.00 1.22 C ATOM 40 CD2 TYR A 3 -7.173 7.054 0.309 1.00 0.99 C ATOM 41 CE1 TYR A 3 -5.394 9.061 1.143 1.00 1.66 C ATOM 42 CE2 TYR A 3 -7.438 7.786 1.480 1.00 1.30 C ATOM 43 CZ TYR A 3 -6.553 8.798 1.897 1.00 1.58 C ATOM 44 OH TYR A 3 -6.787 9.474 3.055 1.00 2.34 O ATOM 0 HA TYR A 3 -5.781 8.248 -3.240 1.00 0.75 H new ATOM 0 HB2 TYR A 3 -6.275 5.670 -1.773 1.00 1.12 H new ATOM 0 HB3 TYR A 3 -4.774 6.545 -1.997 1.00 1.12 H new ATOM 0 HD1 TYR A 3 -4.255 8.562 -0.622 1.00 1.22 H new ATOM 0 HD2 TYR A 3 -7.842 6.262 0.008 1.00 0.99 H new ATOM 0 HE1 TYR A 3 -4.696 9.815 1.476 1.00 1.66 H new ATOM 0 HE2 TYR A 3 -8.323 7.571 2.061 1.00 1.30 H new ATOM 0 HH TYR A 3 -7.632 9.169 3.447 1.00 2.34 H new ATOM 54 N THR A 4 -5.495 6.002 -4.800 1.00 0.67 N ATOM 55 CA THR A 4 -5.494 5.172 -6.016 1.00 0.63 C ATOM 56 C THR A 4 -4.861 3.816 -5.691 1.00 0.44 C ATOM 57 O THR A 4 -4.269 3.688 -4.622 1.00 0.39 O ATOM 58 CB THR A 4 -4.752 5.885 -7.165 1.00 0.78 C ATOM 59 OG1 THR A 4 -3.423 6.235 -6.807 1.00 0.87 O ATOM 60 CG2 THR A 4 -5.507 7.143 -7.611 1.00 0.93 C ATOM 0 H THR A 4 -4.577 6.077 -4.362 1.00 0.67 H new ATOM 0 HA THR A 4 -6.518 5.011 -6.352 1.00 0.63 H new ATOM 0 HB THR A 4 -4.708 5.177 -7.992 1.00 0.78 H new ATOM 0 HG1 THR A 4 -3.098 6.940 -7.405 1.00 0.87 H new ATOM 0 HG21 THR A 4 -4.962 7.626 -8.422 1.00 0.93 H new ATOM 0 HG22 THR A 4 -6.503 6.866 -7.957 1.00 0.93 H new ATOM 0 HG23 THR A 4 -5.594 7.832 -6.771 1.00 0.93 H new ATOM 68 N ASP A 5 -4.996 2.802 -6.559 1.00 0.41 N ATOM 69 CA ASP A 5 -4.528 1.456 -6.233 1.00 0.32 C ATOM 70 C ASP A 5 -2.998 1.423 -6.254 1.00 0.34 C ATOM 71 O ASP A 5 -2.381 2.335 -6.820 1.00 0.39 O ATOM 72 CB ASP A 5 -5.168 0.430 -7.186 1.00 0.44 C ATOM 73 CG ASP A 5 -6.636 0.207 -6.849 1.00 0.65 C ATOM 74 OD1 ASP A 5 -6.909 -0.564 -5.914 1.00 1.46 O ATOM 75 OD2 ASP A 5 -7.460 0.858 -7.538 1.00 2.29 O ATOM 0 H ASP A 5 -5.422 2.891 -7.482 1.00 0.41 H new ATOM 0 HA ASP A 5 -4.839 1.182 -5.225 1.00 0.32 H new ATOM 0 HB2 ASP A 5 -5.077 0.779 -8.215 1.00 0.44 H new ATOM 0 HB3 ASP A 5 -4.630 -0.516 -7.122 1.00 0.44 H new ATOM 80 N CYS A 6 -2.370 0.379 -5.691 1.00 0.44 N ATOM 81 CA CYS A 6 -0.904 0.323 -5.728 1.00 0.45 C ATOM 82 C CYS A 6 -0.453 -0.235 -7.071 1.00 0.38 C ATOM 83 O CYS A 6 -1.240 -0.841 -7.796 1.00 0.49 O ATOM 84 CB CYS A 6 -0.233 -0.427 -4.566 1.00 0.56 C ATOM 85 SG CYS A 6 -0.219 0.340 -2.918 1.00 1.09 S ATOM 0 H CYS A 6 -2.830 -0.403 -5.225 1.00 0.44 H new ATOM 0 HA CYS A 6 -0.568 1.352 -5.601 1.00 0.45 H new ATOM 0 HB2 CYS A 6 -0.721 -1.397 -4.474 1.00 0.56 H new ATOM 0 HB3 CYS A 6 0.802 -0.617 -4.850 1.00 0.56 H new ATOM 90 N THR A 7 0.790 0.084 -7.444 1.00 0.41 N ATOM 91 CA THR A 7 1.306 -0.160 -8.788 1.00 0.47 C ATOM 92 C THR A 7 2.554 -1.057 -8.799 1.00 0.41 C ATOM 93 O THR A 7 2.870 -1.642 -9.832 1.00 0.68 O ATOM 94 CB THR A 7 1.510 1.195 -9.489 1.00 0.78 C ATOM 95 OG1 THR A 7 2.273 2.091 -8.707 1.00 1.00 O ATOM 96 CG2 THR A 7 0.145 1.868 -9.716 1.00 0.88 C ATOM 0 H THR A 7 1.467 0.520 -6.818 1.00 0.41 H new ATOM 0 HA THR A 7 0.574 -0.735 -9.355 1.00 0.47 H new ATOM 0 HB THR A 7 2.031 0.988 -10.424 1.00 0.78 H new ATOM 0 HG1 THR A 7 2.419 1.706 -7.818 1.00 1.00 H new ATOM 0 HG21 THR A 7 0.290 2.827 -10.212 1.00 0.88 H new ATOM 0 HG22 THR A 7 -0.477 1.227 -10.340 1.00 0.88 H new ATOM 0 HG23 THR A 7 -0.346 2.027 -8.756 1.00 0.88 H new ATOM 104 N GLU A 8 3.232 -1.196 -7.656 1.00 0.39 N ATOM 105 CA GLU A 8 4.433 -1.998 -7.465 1.00 0.40 C ATOM 106 C GLU A 8 4.368 -2.583 -6.041 1.00 0.39 C ATOM 107 O GLU A 8 3.687 -2.014 -5.186 1.00 0.42 O ATOM 108 CB GLU A 8 5.670 -1.101 -7.664 1.00 0.48 C ATOM 109 CG GLU A 8 5.514 0.235 -6.922 1.00 0.74 C ATOM 110 CD GLU A 8 6.731 1.141 -7.026 1.00 1.37 C ATOM 111 OE1 GLU A 8 6.938 1.680 -8.129 1.00 2.24 O ATOM 112 OE2 GLU A 8 7.397 1.319 -5.980 1.00 2.46 O ATOM 0 H GLU A 8 2.939 -0.727 -6.799 1.00 0.39 H new ATOM 0 HA GLU A 8 4.502 -2.814 -8.184 1.00 0.40 H new ATOM 0 HB2 GLU A 8 6.559 -1.618 -7.303 1.00 0.48 H new ATOM 0 HB3 GLU A 8 5.819 -0.914 -8.727 1.00 0.48 H new ATOM 0 HG2 GLU A 8 4.646 0.761 -7.319 1.00 0.74 H new ATOM 0 HG3 GLU A 8 5.311 0.034 -5.870 1.00 0.74 H new ATOM 119 N SER A 9 5.031 -3.712 -5.766 1.00 0.37 N ATOM 120 CA SER A 9 5.121 -4.222 -4.400 1.00 0.31 C ATOM 121 C SER A 9 6.010 -3.313 -3.566 1.00 0.32 C ATOM 122 O SER A 9 6.948 -2.725 -4.096 1.00 0.46 O ATOM 123 CB SER A 9 5.711 -5.647 -4.385 1.00 0.35 C ATOM 124 OG SER A 9 4.701 -6.584 -4.638 1.00 0.44 O ATOM 0 H SER A 9 5.507 -4.282 -6.465 1.00 0.37 H new ATOM 0 HA SER A 9 4.115 -4.248 -3.981 1.00 0.31 H new ATOM 0 HB2 SER A 9 6.496 -5.733 -5.137 1.00 0.35 H new ATOM 0 HB3 SER A 9 6.172 -5.849 -3.418 1.00 0.35 H new ATOM 0 HG SER A 9 5.082 -7.487 -4.629 1.00 0.44 H new ATOM 130 N GLY A 10 5.752 -3.238 -2.258 1.00 0.31 N ATOM 131 CA GLY A 10 6.584 -2.441 -1.360 1.00 0.43 C ATOM 132 C GLY A 10 6.050 -1.023 -1.180 1.00 0.37 C ATOM 133 O GLY A 10 6.641 -0.237 -0.438 1.00 0.47 O ATOM 0 H GLY A 10 4.977 -3.718 -1.801 1.00 0.31 H new ATOM 0 HA2 GLY A 10 6.639 -2.932 -0.388 1.00 0.43 H new ATOM 0 HA3 GLY A 10 7.600 -2.397 -1.753 1.00 0.43 H new ATOM 137 N GLN A 11 4.948 -0.692 -1.856 1.00 0.45 N ATOM 138 CA GLN A 11 4.418 0.661 -1.905 1.00 0.47 C ATOM 139 C GLN A 11 3.399 0.878 -0.789 1.00 0.33 C ATOM 140 O GLN A 11 2.884 -0.083 -0.229 1.00 0.47 O ATOM 141 CB GLN A 11 3.779 0.918 -3.284 1.00 0.61 C ATOM 142 CG GLN A 11 4.418 2.102 -4.010 1.00 0.79 C ATOM 143 CD GLN A 11 3.786 2.417 -5.366 1.00 0.99 C ATOM 144 OE1 GLN A 11 2.777 1.836 -5.781 1.00 2.44 O ATOM 145 NE2 GLN A 11 4.410 3.342 -6.092 1.00 1.17 N ATOM 0 H GLN A 11 4.397 -1.366 -2.388 1.00 0.45 H new ATOM 0 HA GLN A 11 5.234 1.368 -1.757 1.00 0.47 H new ATOM 0 HB2 GLN A 11 3.876 0.023 -3.899 1.00 0.61 H new ATOM 0 HB3 GLN A 11 2.713 1.105 -3.158 1.00 0.61 H new ATOM 0 HG2 GLN A 11 4.348 2.985 -3.375 1.00 0.79 H new ATOM 0 HG3 GLN A 11 5.479 1.897 -4.154 1.00 0.79 H new ATOM 0 HE21 GLN A 11 5.241 3.805 -5.723 1.00 1.17 H new ATOM 0 HE22 GLN A 11 4.057 3.588 -7.017 1.00 1.17 H new ATOM 154 N ASN A 12 3.069 2.128 -0.472 1.00 0.37 N ATOM 155 CA ASN A 12 1.992 2.462 0.452 1.00 0.38 C ATOM 156 C ASN A 12 1.396 3.818 0.065 1.00 0.31 C ATOM 157 O ASN A 12 1.793 4.403 -0.946 1.00 0.34 O ATOM 158 CB ASN A 12 2.469 2.339 1.912 1.00 0.46 C ATOM 159 CG ASN A 12 3.496 3.373 2.355 1.00 0.51 C ATOM 160 OD1 ASN A 12 3.446 4.535 1.971 1.00 0.59 O ATOM 161 ND2 ASN A 12 4.446 2.946 3.181 1.00 1.09 N ATOM 0 H ASN A 12 3.547 2.944 -0.854 1.00 0.37 H new ATOM 0 HA ASN A 12 1.174 1.746 0.376 1.00 0.38 H new ATOM 0 HB2 ASN A 12 1.601 2.411 2.567 1.00 0.46 H new ATOM 0 HB3 ASN A 12 2.894 1.346 2.055 1.00 0.46 H new ATOM 0 HD21 ASN A 12 5.161 3.593 3.514 1.00 1.09 H new ATOM 0 HD22 ASN A 12 4.460 1.972 3.482 1.00 1.09 H new ATOM 168 N LEU A 13 0.404 4.286 0.829 1.00 0.34 N ATOM 169 CA LEU A 13 -0.446 5.420 0.478 1.00 0.39 C ATOM 170 C LEU A 13 -1.238 5.119 -0.802 1.00 0.37 C ATOM 171 O LEU A 13 -1.484 5.995 -1.629 1.00 0.48 O ATOM 172 CB LEU A 13 0.383 6.724 0.443 1.00 0.52 C ATOM 173 CG LEU A 13 0.175 7.609 1.680 1.00 0.50 C ATOM 174 CD1 LEU A 13 0.317 6.840 3.000 1.00 1.94 C ATOM 175 CD2 LEU A 13 1.216 8.733 1.656 1.00 2.22 C ATOM 0 H LEU A 13 0.167 3.874 1.731 1.00 0.34 H new ATOM 0 HA LEU A 13 -1.200 5.581 1.249 1.00 0.39 H new ATOM 0 HB2 LEU A 13 1.440 6.472 0.359 1.00 0.52 H new ATOM 0 HB3 LEU A 13 0.118 7.291 -0.449 1.00 0.52 H new ATOM 0 HG LEU A 13 -0.843 7.995 1.636 1.00 0.50 H new ATOM 0 HD11 LEU A 13 0.159 7.521 3.836 1.00 1.94 H new ATOM 0 HD12 LEU A 13 -0.424 6.041 3.037 1.00 1.94 H new ATOM 0 HD13 LEU A 13 1.317 6.411 3.065 1.00 1.94 H new ATOM 0 HD21 LEU A 13 1.082 9.372 2.529 1.00 2.22 H new ATOM 0 HD22 LEU A 13 2.217 8.302 1.672 1.00 2.22 H new ATOM 0 HD23 LEU A 13 1.090 9.326 0.750 1.00 2.22 H new ATOM 187 N CYS A 14 -1.694 3.870 -0.937 1.00 0.39 N ATOM 188 CA CYS A 14 -2.503 3.418 -2.058 1.00 0.38 C ATOM 189 C CYS A 14 -3.456 2.304 -1.609 1.00 0.34 C ATOM 190 O CYS A 14 -3.208 1.641 -0.597 1.00 0.39 O ATOM 191 CB CYS A 14 -1.638 3.088 -3.292 1.00 0.44 C ATOM 192 SG CYS A 14 0.034 2.387 -3.131 1.00 1.05 S ATOM 0 H CYS A 14 -1.504 3.136 -0.254 1.00 0.39 H new ATOM 0 HA CYS A 14 -3.143 4.232 -2.399 1.00 0.38 H new ATOM 0 HB2 CYS A 14 -2.214 2.394 -3.904 1.00 0.44 H new ATOM 0 HB3 CYS A 14 -1.539 4.011 -3.864 1.00 0.44 H new ATOM 197 N LEU A 15 -4.597 2.191 -2.299 1.00 0.25 N ATOM 198 CA LEU A 15 -5.650 1.220 -2.031 1.00 0.23 C ATOM 199 C LEU A 15 -5.083 -0.173 -2.322 1.00 0.30 C ATOM 200 O LEU A 15 -4.323 -0.330 -3.287 1.00 0.51 O ATOM 201 CB LEU A 15 -6.932 1.566 -2.826 1.00 0.22 C ATOM 202 CG LEU A 15 -7.428 3.010 -2.612 1.00 0.25 C ATOM 203 CD1 LEU A 15 -8.769 3.265 -3.310 1.00 0.30 C ATOM 204 CD2 LEU A 15 -7.626 3.306 -1.124 1.00 0.28 C ATOM 0 H LEU A 15 -4.815 2.799 -3.088 1.00 0.25 H new ATOM 0 HA LEU A 15 -5.961 1.243 -0.987 1.00 0.23 H new ATOM 0 HB2 LEU A 15 -6.742 1.411 -3.888 1.00 0.22 H new ATOM 0 HB3 LEU A 15 -7.724 0.874 -2.539 1.00 0.22 H new ATOM 0 HG LEU A 15 -6.661 3.658 -3.037 1.00 0.25 H new ATOM 0 HD11 LEU A 15 -9.081 4.294 -3.133 1.00 0.30 H new ATOM 0 HD12 LEU A 15 -8.659 3.098 -4.382 1.00 0.30 H new ATOM 0 HD13 LEU A 15 -9.522 2.584 -2.912 1.00 0.30 H new ATOM 0 HD21 LEU A 15 -7.976 4.331 -1.000 1.00 0.28 H new ATOM 0 HD22 LEU A 15 -8.364 2.618 -0.711 1.00 0.28 H new ATOM 0 HD23 LEU A 15 -6.679 3.180 -0.599 1.00 0.28 H new ATOM 216 N CYS A 16 -5.337 -1.133 -1.433 1.00 0.44 N ATOM 217 CA CYS A 16 -4.643 -2.423 -1.477 1.00 0.43 C ATOM 218 C CYS A 16 -5.661 -3.494 -1.137 1.00 0.50 C ATOM 219 O CYS A 16 -6.065 -4.276 -1.996 1.00 0.69 O ATOM 220 CB CYS A 16 -3.426 -2.417 -0.542 1.00 0.35 C ATOM 221 SG CYS A 16 -2.321 -3.868 -0.631 1.00 0.35 S ATOM 0 H CYS A 16 -6.015 -1.044 -0.676 1.00 0.44 H new ATOM 0 HA CYS A 16 -4.239 -2.627 -2.469 1.00 0.43 H new ATOM 0 HB2 CYS A 16 -2.836 -1.526 -0.756 1.00 0.35 H new ATOM 0 HB3 CYS A 16 -3.784 -2.324 0.483 1.00 0.35 H new ATOM 226 N GLU A 17 -6.168 -3.426 0.094 1.00 0.47 N ATOM 227 CA GLU A 17 -7.320 -4.196 0.522 1.00 0.66 C ATOM 228 C GLU A 17 -8.579 -3.399 0.183 1.00 0.51 C ATOM 229 O GLU A 17 -9.078 -2.620 0.995 1.00 0.54 O ATOM 230 CB GLU A 17 -7.234 -4.534 2.020 1.00 0.89 C ATOM 231 CG GLU A 17 -6.578 -5.902 2.277 1.00 1.13 C ATOM 232 CD GLU A 17 -5.063 -5.932 2.116 1.00 2.02 C ATOM 233 OE1 GLU A 17 -4.542 -5.422 1.104 1.00 3.27 O ATOM 234 OE2 GLU A 17 -4.401 -6.487 3.014 1.00 2.91 O ATOM 0 H GLU A 17 -5.782 -2.827 0.824 1.00 0.47 H new ATOM 0 HA GLU A 17 -7.350 -5.151 -0.002 1.00 0.66 H new ATOM 0 HB2 GLU A 17 -6.664 -3.759 2.532 1.00 0.89 H new ATOM 0 HB3 GLU A 17 -8.236 -4.529 2.449 1.00 0.89 H new ATOM 0 HG2 GLU A 17 -6.827 -6.223 3.289 1.00 1.13 H new ATOM 0 HG3 GLU A 17 -7.015 -6.631 1.595 1.00 1.13 H new ATOM 241 N GLY A 18 -9.103 -3.604 -1.026 1.00 0.44 N ATOM 242 CA GLY A 18 -10.331 -2.962 -1.460 1.00 0.40 C ATOM 243 C GLY A 18 -10.182 -1.447 -1.348 1.00 0.35 C ATOM 244 O GLY A 18 -9.187 -0.899 -1.808 1.00 0.34 O ATOM 0 H GLY A 18 -8.685 -4.218 -1.725 1.00 0.44 H new ATOM 0 HA2 GLY A 18 -10.555 -3.241 -2.490 1.00 0.40 H new ATOM 0 HA3 GLY A 18 -11.167 -3.302 -0.849 1.00 0.40 H new ATOM 248 N SER A 19 -11.132 -0.771 -0.697 1.00 0.39 N ATOM 249 CA SER A 19 -11.069 0.674 -0.525 1.00 0.39 C ATOM 250 C SER A 19 -10.216 1.083 0.682 1.00 0.39 C ATOM 251 O SER A 19 -10.251 2.257 1.058 1.00 0.48 O ATOM 252 CB SER A 19 -12.493 1.234 -0.374 1.00 0.48 C ATOM 253 OG SER A 19 -12.479 2.648 -0.433 1.00 0.74 O ATOM 0 H SER A 19 -11.955 -1.207 -0.281 1.00 0.39 H new ATOM 0 HA SER A 19 -10.592 1.091 -1.412 1.00 0.39 H new ATOM 0 HB2 SER A 19 -13.131 0.838 -1.164 1.00 0.48 H new ATOM 0 HB3 SER A 19 -12.920 0.908 0.575 1.00 0.48 H new ATOM 0 HG SER A 19 -11.697 2.988 0.050 1.00 0.74 H new ATOM 259 N ASN A 20 -9.478 0.166 1.315 1.00 0.41 N ATOM 260 CA ASN A 20 -8.699 0.507 2.491 1.00 0.44 C ATOM 261 C ASN A 20 -7.308 0.912 2.027 1.00 0.32 C ATOM 262 O ASN A 20 -6.584 0.117 1.420 1.00 0.32 O ATOM 263 CB ASN A 20 -8.621 -0.645 3.493 1.00 0.58 C ATOM 264 CG ASN A 20 -9.977 -1.198 3.941 1.00 0.75 C ATOM 265 OD1 ASN A 20 -11.034 -0.811 3.451 1.00 1.40 O ATOM 266 ND2 ASN A 20 -9.964 -2.099 4.919 1.00 1.73 N ATOM 0 H ASN A 20 -9.409 -0.811 1.029 1.00 0.41 H new ATOM 0 HA ASN A 20 -9.187 1.329 3.015 1.00 0.44 H new ATOM 0 HB2 ASN A 20 -8.042 -1.455 3.050 1.00 0.58 H new ATOM 0 HB3 ASN A 20 -8.074 -0.307 4.373 1.00 0.58 H new ATOM 0 HD21 ASN A 20 -10.841 -2.480 5.273 1.00 1.73 H new ATOM 0 HD22 ASN A 20 -9.077 -2.409 5.315 1.00 1.73 H new ATOM 273 N VAL A 21 -6.945 2.163 2.304 1.00 0.35 N ATOM 274 CA VAL A 21 -5.634 2.678 1.963 1.00 0.30 C ATOM 275 C VAL A 21 -4.586 2.030 2.858 1.00 0.30 C ATOM 276 O VAL A 21 -4.680 2.107 4.080 1.00 0.45 O ATOM 277 CB VAL A 21 -5.599 4.227 1.951 1.00 0.48 C ATOM 278 CG1 VAL A 21 -5.619 4.888 3.336 1.00 1.20 C ATOM 279 CG2 VAL A 21 -4.359 4.734 1.204 1.00 1.56 C ATOM 0 H VAL A 21 -7.552 2.839 2.768 1.00 0.35 H new ATOM 0 HA VAL A 21 -5.390 2.403 0.937 1.00 0.30 H new ATOM 0 HB VAL A 21 -6.522 4.512 1.446 1.00 0.48 H new ATOM 0 HG11 VAL A 21 -5.592 5.972 3.222 1.00 1.20 H new ATOM 0 HG12 VAL A 21 -6.529 4.601 3.863 1.00 1.20 H new ATOM 0 HG13 VAL A 21 -4.750 4.561 3.908 1.00 1.20 H new ATOM 0 HG21 VAL A 21 -4.353 5.824 1.207 1.00 1.56 H new ATOM 0 HG22 VAL A 21 -3.460 4.365 1.698 1.00 1.56 H new ATOM 0 HG23 VAL A 21 -4.381 4.374 0.175 1.00 1.56 H new ATOM 289 N CYS A 22 -3.535 1.486 2.248 1.00 0.25 N ATOM 290 CA CYS A 22 -2.373 1.015 2.978 1.00 0.28 C ATOM 291 C CYS A 22 -1.558 2.211 3.492 1.00 0.41 C ATOM 292 O CYS A 22 -0.658 2.698 2.828 1.00 0.49 O ATOM 293 CB CYS A 22 -1.571 0.073 2.076 1.00 0.29 C ATOM 294 SG CYS A 22 -0.458 -1.035 2.969 1.00 0.34 S ATOM 0 H CYS A 22 -3.470 1.362 1.238 1.00 0.25 H new ATOM 0 HA CYS A 22 -2.668 0.447 3.860 1.00 0.28 H new ATOM 0 HB2 CYS A 22 -2.265 -0.525 1.486 1.00 0.29 H new ATOM 0 HB3 CYS A 22 -0.987 0.669 1.375 1.00 0.29 H new ATOM 299 N GLY A 23 -1.955 2.729 4.667 1.00 0.55 N ATOM 300 CA GLY A 23 -1.389 3.907 5.333 1.00 0.75 C ATOM 301 C GLY A 23 0.101 3.775 5.678 1.00 0.63 C ATOM 302 O GLY A 23 0.646 2.676 5.650 1.00 0.51 O ATOM 0 H GLY A 23 -2.718 2.314 5.202 1.00 0.55 H new ATOM 0 HA2 GLY A 23 -1.527 4.776 4.690 1.00 0.75 H new ATOM 0 HA3 GLY A 23 -1.948 4.097 6.249 1.00 0.75 H new ATOM 306 N GLN A 24 0.789 4.862 6.056 1.00 0.68 N ATOM 307 CA GLN A 24 2.172 4.761 6.523 1.00 0.54 C ATOM 308 C GLN A 24 2.313 3.781 7.702 1.00 0.39 C ATOM 309 O GLN A 24 1.356 3.563 8.441 1.00 0.50 O ATOM 310 CB GLN A 24 2.788 6.131 6.850 1.00 0.75 C ATOM 311 CG GLN A 24 1.903 7.022 7.734 1.00 1.82 C ATOM 312 CD GLN A 24 1.083 7.971 6.870 1.00 2.69 C ATOM 313 OE1 GLN A 24 0.000 7.612 6.420 1.00 3.96 O ATOM 314 NE2 GLN A 24 1.615 9.159 6.590 1.00 3.36 N ATOM 0 H GLN A 24 0.412 5.810 6.047 1.00 0.68 H new ATOM 0 HA GLN A 24 2.744 4.352 5.690 1.00 0.54 H new ATOM 0 HB2 GLN A 24 3.744 5.977 7.350 1.00 0.75 H new ATOM 0 HB3 GLN A 24 2.996 6.655 5.917 1.00 0.75 H new ATOM 0 HG2 GLN A 24 1.239 6.403 8.338 1.00 1.82 H new ATOM 0 HG3 GLN A 24 2.524 7.592 8.425 1.00 1.82 H new ATOM 0 HE21 GLN A 24 2.519 9.419 6.985 1.00 3.36 H new ATOM 0 HE22 GLN A 24 1.119 9.809 5.980 1.00 3.36 H new ATOM 323 N GLY A 25 3.495 3.170 7.856 1.00 0.33 N ATOM 324 CA GLY A 25 3.758 2.111 8.838 1.00 0.41 C ATOM 325 C GLY A 25 3.235 0.737 8.388 1.00 0.48 C ATOM 326 O GLY A 25 3.184 -0.225 9.154 1.00 0.89 O ATOM 0 H GLY A 25 4.311 3.403 7.290 1.00 0.33 H new ATOM 0 HA2 GLY A 25 4.831 2.045 9.016 1.00 0.41 H new ATOM 0 HA3 GLY A 25 3.293 2.378 9.787 1.00 0.41 H new ATOM 330 N ASN A 26 2.862 0.660 7.105 1.00 0.32 N ATOM 331 CA ASN A 26 2.330 -0.468 6.360 1.00 0.31 C ATOM 332 C ASN A 26 2.976 -0.493 4.962 1.00 0.26 C ATOM 333 O ASN A 26 3.660 0.463 4.576 1.00 0.52 O ATOM 334 CB ASN A 26 0.800 -0.344 6.228 1.00 0.50 C ATOM 335 CG ASN A 26 0.078 -0.010 7.539 1.00 0.67 C ATOM 336 OD1 ASN A 26 -0.315 -0.920 8.253 1.00 1.68 O ATOM 337 ND2 ASN A 26 -0.123 1.256 7.899 1.00 2.36 N ATOM 0 H ASN A 26 2.937 1.482 6.505 1.00 0.32 H new ATOM 0 HA ASN A 26 2.558 -1.393 6.889 1.00 0.31 H new ATOM 0 HB2 ASN A 26 0.572 0.429 5.494 1.00 0.50 H new ATOM 0 HB3 ASN A 26 0.404 -1.281 5.837 1.00 0.50 H new ATOM 0 HD21 ASN A 26 -0.606 1.467 8.772 1.00 2.36 H new ATOM 0 HD22 ASN A 26 0.206 2.014 7.302 1.00 2.36 H new ATOM 344 N LYS A 27 2.760 -1.580 4.206 1.00 0.26 N ATOM 345 CA LYS A 27 3.288 -1.798 2.864 1.00 0.31 C ATOM 346 C LYS A 27 2.385 -2.780 2.112 1.00 0.23 C ATOM 347 O LYS A 27 1.992 -3.806 2.664 1.00 0.25 O ATOM 348 CB LYS A 27 4.748 -2.286 2.961 1.00 0.65 C ATOM 349 CG LYS A 27 5.122 -3.407 1.982 1.00 1.54 C ATOM 350 CD LYS A 27 6.552 -3.943 2.169 1.00 1.70 C ATOM 351 CE LYS A 27 6.764 -4.596 3.547 1.00 1.04 C ATOM 352 NZ LYS A 27 7.546 -3.735 4.458 1.00 1.98 N ATOM 0 H LYS A 27 2.188 -2.359 4.533 1.00 0.26 H new ATOM 0 HA LYS A 27 3.294 -0.867 2.297 1.00 0.31 H new ATOM 0 HB2 LYS A 27 5.411 -1.438 2.790 1.00 0.65 H new ATOM 0 HB3 LYS A 27 4.932 -2.635 3.977 1.00 0.65 H new ATOM 0 HG2 LYS A 27 4.417 -4.230 2.100 1.00 1.54 H new ATOM 0 HG3 LYS A 27 5.013 -3.038 0.962 1.00 1.54 H new ATOM 0 HD2 LYS A 27 6.768 -4.673 1.388 1.00 1.70 H new ATOM 0 HD3 LYS A 27 7.262 -3.125 2.046 1.00 1.70 H new ATOM 0 HE2 LYS A 27 5.795 -4.813 3.997 1.00 1.04 H new ATOM 0 HE3 LYS A 27 7.278 -5.549 3.420 1.00 1.04 H new ATOM 0 HZ1 LYS A 27 7.200 -3.855 5.431 1.00 1.98 H new ATOM 0 HZ2 LYS A 27 8.550 -4.002 4.412 1.00 1.98 H new ATOM 0 HZ3 LYS A 27 7.439 -2.741 4.173 1.00 1.98 H new ATOM 366 N CYS A 28 2.096 -2.482 0.842 1.00 0.26 N ATOM 367 CA CYS A 28 1.275 -3.300 -0.031 1.00 0.24 C ATOM 368 C CYS A 28 2.214 -4.196 -0.822 1.00 0.29 C ATOM 369 O CYS A 28 3.174 -3.708 -1.414 1.00 0.43 O ATOM 370 CB CYS A 28 0.450 -2.415 -0.971 1.00 0.35 C ATOM 371 SG CYS A 28 -0.759 -3.323 -1.971 1.00 0.39 S ATOM 0 H CYS A 28 2.442 -1.637 0.387 1.00 0.26 H new ATOM 0 HA CYS A 28 0.573 -3.900 0.548 1.00 0.24 H new ATOM 0 HB2 CYS A 28 -0.074 -1.665 -0.379 1.00 0.35 H new ATOM 0 HB3 CYS A 28 1.127 -1.880 -1.637 1.00 0.35 H new ATOM 376 N ILE A 29 1.983 -5.502 -0.794 1.00 0.28 N ATOM 377 CA ILE A 29 2.653 -6.478 -1.634 1.00 0.35 C ATOM 378 C ILE A 29 1.685 -6.831 -2.766 1.00 0.39 C ATOM 379 O ILE A 29 0.622 -7.409 -2.531 1.00 0.48 O ATOM 380 CB ILE A 29 3.097 -7.685 -0.786 1.00 0.43 C ATOM 381 CG1 ILE A 29 4.219 -7.309 0.204 1.00 0.57 C ATOM 382 CG2 ILE A 29 3.535 -8.869 -1.657 1.00 0.53 C ATOM 383 CD1 ILE A 29 5.573 -6.983 -0.442 1.00 1.76 C ATOM 0 H ILE A 29 1.300 -5.922 -0.163 1.00 0.28 H new ATOM 0 HA ILE A 29 3.570 -6.089 -2.077 1.00 0.35 H new ATOM 0 HB ILE A 29 2.223 -7.993 -0.211 1.00 0.43 H new ATOM 0 HG12 ILE A 29 3.895 -6.447 0.787 1.00 0.57 H new ATOM 0 HG13 ILE A 29 4.357 -8.133 0.904 1.00 0.57 H new ATOM 0 HG21 ILE A 29 3.840 -9.698 -1.018 1.00 0.53 H new ATOM 0 HG22 ILE A 29 2.704 -9.184 -2.288 1.00 0.53 H new ATOM 0 HG23 ILE A 29 4.373 -8.568 -2.285 1.00 0.53 H new ATOM 0 HD11 ILE A 29 6.295 -6.731 0.334 1.00 1.76 H new ATOM 0 HD12 ILE A 29 5.928 -7.849 -1.000 1.00 1.76 H new ATOM 0 HD13 ILE A 29 5.459 -6.137 -1.119 1.00 1.76 H new ATOM 395 N LEU A 30 2.066 -6.451 -3.989 1.00 0.43 N ATOM 396 CA LEU A 30 1.366 -6.756 -5.222 1.00 0.51 C ATOM 397 C LEU A 30 1.900 -8.085 -5.742 1.00 0.91 C ATOM 398 O LEU A 30 2.804 -8.124 -6.575 1.00 1.53 O ATOM 399 CB LEU A 30 1.578 -5.619 -6.238 1.00 0.58 C ATOM 400 CG LEU A 30 0.394 -4.651 -6.232 1.00 0.84 C ATOM 401 CD1 LEU A 30 0.791 -3.331 -6.876 1.00 1.75 C ATOM 402 CD2 LEU A 30 -0.789 -5.229 -7.023 1.00 2.23 C ATOM 0 H LEU A 30 2.909 -5.898 -4.144 1.00 0.43 H new ATOM 0 HA LEU A 30 0.292 -6.841 -5.055 1.00 0.51 H new ATOM 0 HB2 LEU A 30 2.495 -5.080 -5.999 1.00 0.58 H new ATOM 0 HB3 LEU A 30 1.705 -6.038 -7.236 1.00 0.58 H new ATOM 0 HG LEU A 30 0.102 -4.495 -5.194 1.00 0.84 H new ATOM 0 HD11 LEU A 30 -0.060 -2.651 -6.866 1.00 1.75 H new ATOM 0 HD12 LEU A 30 1.616 -2.888 -6.319 1.00 1.75 H new ATOM 0 HD13 LEU A 30 1.102 -3.508 -7.906 1.00 1.75 H new ATOM 0 HD21 LEU A 30 -1.619 -4.523 -7.004 1.00 2.23 H new ATOM 0 HD22 LEU A 30 -0.485 -5.405 -8.055 1.00 2.23 H new ATOM 0 HD23 LEU A 30 -1.103 -6.170 -6.572 1.00 2.23 H new ATOM 488 N ASN A 37 -3.495 -8.945 -3.825 1.00 0.71 N ATOM 489 CA ASN A 37 -3.014 -7.743 -3.146 1.00 0.51 C ATOM 490 C ASN A 37 -3.182 -7.883 -1.622 1.00 0.39 C ATOM 491 O ASN A 37 -4.270 -8.233 -1.171 1.00 0.51 O ATOM 492 CB ASN A 37 -3.791 -6.518 -3.676 1.00 0.65 C ATOM 493 CG ASN A 37 -2.899 -5.312 -3.946 1.00 1.08 C ATOM 494 OD1 ASN A 37 -1.681 -5.403 -3.887 1.00 2.64 O ATOM 495 ND2 ASN A 37 -3.487 -4.174 -4.302 1.00 1.13 N ATOM 0 HA ASN A 37 -1.952 -7.608 -3.352 1.00 0.51 H new ATOM 0 HB2 ASN A 37 -4.307 -6.793 -4.596 1.00 0.65 H new ATOM 0 HB3 ASN A 37 -4.557 -6.240 -2.952 1.00 0.65 H new ATOM 0 HD21 ASN A 37 -2.921 -3.357 -4.532 1.00 1.13 H new ATOM 0 HD22 ASN A 37 -4.505 -4.118 -4.345 1.00 1.13 H new ATOM 502 N GLN A 38 -2.109 -7.668 -0.850 1.00 0.34 N ATOM 503 CA GLN A 38 -2.056 -7.760 0.618 1.00 0.28 C ATOM 504 C GLN A 38 -1.294 -6.559 1.231 1.00 0.22 C ATOM 505 O GLN A 38 -0.127 -6.352 0.891 1.00 0.32 O ATOM 506 CB GLN A 38 -1.340 -9.061 1.035 1.00 0.39 C ATOM 507 CG GLN A 38 -1.793 -10.343 0.311 1.00 1.64 C ATOM 508 CD GLN A 38 -2.238 -11.397 1.330 1.00 2.76 C ATOM 509 OE1 GLN A 38 -1.409 -12.066 1.940 1.00 2.86 O ATOM 510 NE2 GLN A 38 -3.543 -11.539 1.561 1.00 4.29 N ATOM 0 H GLN A 38 -1.207 -7.412 -1.252 1.00 0.34 H new ATOM 0 HA GLN A 38 -3.082 -7.754 0.987 1.00 0.28 H new ATOM 0 HB2 GLN A 38 -0.270 -8.933 0.869 1.00 0.39 H new ATOM 0 HB3 GLN A 38 -1.482 -9.203 2.106 1.00 0.39 H new ATOM 0 HG2 GLN A 38 -2.614 -10.115 -0.369 1.00 1.64 H new ATOM 0 HG3 GLN A 38 -0.976 -10.735 -0.295 1.00 1.64 H new ATOM 0 HE21 GLN A 38 -4.217 -10.974 1.044 1.00 4.29 H new ATOM 0 HE22 GLN A 38 -3.868 -12.213 2.255 1.00 4.29 H new ATOM 519 N CYS A 39 -1.907 -5.797 2.146 1.00 0.21 N ATOM 520 CA CYS A 39 -1.312 -4.689 2.903 1.00 0.19 C ATOM 521 C CYS A 39 -0.829 -5.180 4.268 1.00 0.23 C ATOM 522 O CYS A 39 -1.623 -5.358 5.191 1.00 0.37 O ATOM 523 CB CYS A 39 -2.324 -3.555 3.108 1.00 0.27 C ATOM 524 SG CYS A 39 -1.726 -2.199 4.153 1.00 0.29 S ATOM 0 H CYS A 39 -2.886 -5.946 2.391 1.00 0.21 H new ATOM 0 HA CYS A 39 -0.468 -4.310 2.327 1.00 0.19 H new ATOM 0 HB2 CYS A 39 -2.602 -3.152 2.134 1.00 0.27 H new ATOM 0 HB3 CYS A 39 -3.230 -3.968 3.552 1.00 0.27 H new ATOM 529 N VAL A 40 0.480 -5.393 4.406 1.00 0.25 N ATOM 530 CA VAL A 40 1.104 -5.856 5.641 1.00 0.33 C ATOM 531 C VAL A 40 1.699 -4.677 6.401 1.00 0.38 C ATOM 532 O VAL A 40 1.982 -3.635 5.813 1.00 0.43 O ATOM 533 CB VAL A 40 2.178 -6.907 5.322 1.00 0.44 C ATOM 534 CG1 VAL A 40 1.538 -8.108 4.627 1.00 0.61 C ATOM 535 CG2 VAL A 40 3.302 -6.378 4.417 1.00 0.51 C ATOM 0 H VAL A 40 1.146 -5.245 3.648 1.00 0.25 H new ATOM 0 HA VAL A 40 0.348 -6.320 6.275 1.00 0.33 H new ATOM 0 HB VAL A 40 2.620 -7.184 6.279 1.00 0.44 H new ATOM 0 HG11 VAL A 40 2.305 -8.850 4.403 1.00 0.61 H new ATOM 0 HG12 VAL A 40 0.786 -8.549 5.281 1.00 0.61 H new ATOM 0 HG13 VAL A 40 1.066 -7.783 3.700 1.00 0.61 H new ATOM 0 HG21 VAL A 40 4.025 -7.173 4.233 1.00 0.51 H new ATOM 0 HG22 VAL A 40 2.879 -6.045 3.469 1.00 0.51 H new ATOM 0 HG23 VAL A 40 3.800 -5.541 4.907 1.00 0.51 H new ATOM 545 N THR A 41 1.913 -4.827 7.707 1.00 0.56 N ATOM 546 CA THR A 41 2.542 -3.805 8.517 1.00 0.60 C ATOM 547 C THR A 41 4.024 -3.672 8.146 1.00 0.62 C ATOM 548 O THR A 41 4.583 -4.527 7.455 1.00 0.74 O ATOM 549 CB THR A 41 2.332 -4.162 9.998 1.00 0.72 C ATOM 550 OG1 THR A 41 1.349 -5.180 10.129 1.00 2.28 O ATOM 551 CG2 THR A 41 1.838 -2.937 10.773 1.00 2.57 C ATOM 0 H THR A 41 1.652 -5.665 8.227 1.00 0.56 H new ATOM 0 HA THR A 41 2.089 -2.831 8.332 1.00 0.60 H new ATOM 0 HB THR A 41 3.287 -4.506 10.395 1.00 0.72 H new ATOM 0 HG1 THR A 41 1.228 -5.398 11.077 1.00 2.28 H new ATOM 0 HG21 THR A 41 1.693 -3.203 11.820 1.00 2.57 H new ATOM 0 HG22 THR A 41 2.576 -2.138 10.700 1.00 2.57 H new ATOM 0 HG23 THR A 41 0.892 -2.597 10.351 1.00 2.57 H new ATOM 559 N GLY A 42 4.679 -2.609 8.620 1.00 0.67 N ATOM 560 CA GLY A 42 6.121 -2.442 8.536 1.00 0.84 C ATOM 561 C GLY A 42 6.422 -1.015 8.107 1.00 1.09 C ATOM 562 O GLY A 42 6.174 -0.079 8.859 1.00 2.76 O ATOM 0 H GLY A 42 4.208 -1.830 9.080 1.00 0.67 H new ATOM 0 HA2 GLY A 42 6.583 -2.652 9.501 1.00 0.84 H new ATOM 0 HA3 GLY A 42 6.542 -3.148 7.821 1.00 0.84 H new ATOM 566 N GLU A 43 6.928 -0.862 6.886 1.00 0.89 N ATOM 567 CA GLU A 43 7.133 0.403 6.210 1.00 0.83 C ATOM 568 C GLU A 43 7.153 0.086 4.718 1.00 0.90 C ATOM 569 O GLU A 43 7.267 -1.090 4.352 1.00 1.62 O ATOM 570 CB GLU A 43 8.425 1.069 6.704 1.00 1.22 C ATOM 571 CG GLU A 43 8.623 2.476 6.116 1.00 1.88 C ATOM 572 CD GLU A 43 9.319 3.393 7.115 1.00 2.09 C ATOM 573 OE1 GLU A 43 8.632 3.786 8.073 1.00 2.55 O ATOM 574 OE2 GLU A 43 10.522 3.673 6.894 1.00 2.84 O ATOM 0 H GLU A 43 7.218 -1.659 6.319 1.00 0.89 H new ATOM 0 HA GLU A 43 6.341 1.122 6.421 1.00 0.83 H new ATOM 0 HB2 GLU A 43 8.404 1.133 7.792 1.00 1.22 H new ATOM 0 HB3 GLU A 43 9.277 0.444 6.438 1.00 1.22 H new ATOM 0 HG2 GLU A 43 9.214 2.412 5.202 1.00 1.88 H new ATOM 0 HG3 GLU A 43 7.656 2.899 5.841 1.00 1.88 H new ATOM 581 N GLY A 44 7.028 1.111 3.877 1.00 0.66 N ATOM 582 CA GLY A 44 6.945 1.002 2.430 1.00 0.66 C ATOM 583 C GLY A 44 7.192 2.368 1.806 1.00 0.62 C ATOM 584 O GLY A 44 7.186 3.378 2.514 1.00 0.63 O ATOM 0 H GLY A 44 6.980 2.076 4.202 1.00 0.66 H new ATOM 0 HA2 GLY A 44 7.680 0.285 2.065 1.00 0.66 H new ATOM 0 HA3 GLY A 44 5.964 0.628 2.138 1.00 0.66 H new ATOM 588 N THR A 45 7.389 2.402 0.487 1.00 0.66 N ATOM 589 CA THR A 45 7.590 3.653 -0.239 1.00 0.63 C ATOM 590 C THR A 45 6.222 4.288 -0.545 1.00 0.44 C ATOM 591 O THR A 45 5.315 3.581 -0.985 1.00 0.44 O ATOM 592 CB THR A 45 8.460 3.424 -1.492 1.00 0.77 C ATOM 593 OG1 THR A 45 8.624 4.641 -2.182 1.00 2.16 O ATOM 594 CG2 THR A 45 7.926 2.366 -2.461 1.00 2.15 C ATOM 0 H THR A 45 7.413 1.570 -0.102 1.00 0.66 H new ATOM 0 HA THR A 45 8.144 4.362 0.376 1.00 0.63 H new ATOM 0 HB THR A 45 9.411 3.040 -1.121 1.00 0.77 H new ATOM 0 HG1 THR A 45 9.178 4.494 -2.977 1.00 2.16 H new ATOM 0 HG21 THR A 45 8.604 2.275 -3.310 1.00 2.15 H new ATOM 0 HG22 THR A 45 7.855 1.406 -1.949 1.00 2.15 H new ATOM 0 HG23 THR A 45 6.939 2.662 -2.815 1.00 2.15 H new ATOM 602 N PRO A 46 6.015 5.589 -0.301 1.00 0.47 N ATOM 603 CA PRO A 46 4.747 6.221 -0.612 1.00 0.50 C ATOM 604 C PRO A 46 4.597 6.389 -2.119 1.00 0.51 C ATOM 605 O PRO A 46 5.508 6.881 -2.779 1.00 0.76 O ATOM 606 CB PRO A 46 4.781 7.569 0.099 1.00 0.72 C ATOM 607 CG PRO A 46 6.277 7.909 0.154 1.00 0.74 C ATOM 608 CD PRO A 46 6.955 6.540 0.270 1.00 0.63 C ATOM 0 HA PRO A 46 3.896 5.625 -0.283 1.00 0.50 H new ATOM 0 HB2 PRO A 46 4.218 8.325 -0.448 1.00 0.72 H new ATOM 0 HB3 PRO A 46 4.347 7.507 1.097 1.00 0.72 H new ATOM 0 HG2 PRO A 46 6.600 8.442 -0.740 1.00 0.74 H new ATOM 0 HG3 PRO A 46 6.512 8.546 1.007 1.00 0.74 H new ATOM 0 HD2 PRO A 46 7.903 6.525 -0.268 1.00 0.63 H new ATOM 0 HD3 PRO A 46 7.175 6.298 1.310 1.00 0.63 H new ATOM 616 N LYS A 47 3.444 6.006 -2.669 1.00 0.48 N ATOM 617 CA LYS A 47 3.160 6.239 -4.084 1.00 0.55 C ATOM 618 C LYS A 47 3.315 7.735 -4.413 1.00 0.79 C ATOM 619 O LYS A 47 2.569 8.544 -3.860 1.00 0.97 O ATOM 620 CB LYS A 47 1.752 5.745 -4.465 1.00 0.59 C ATOM 621 CG LYS A 47 1.456 6.028 -5.953 1.00 1.11 C ATOM 622 CD LYS A 47 0.797 4.842 -6.671 1.00 0.71 C ATOM 623 CE LYS A 47 0.527 5.183 -8.150 1.00 1.23 C ATOM 624 NZ LYS A 47 -0.917 5.161 -8.482 1.00 2.22 N ATOM 0 H LYS A 47 2.696 5.536 -2.159 1.00 0.48 H new ATOM 0 HA LYS A 47 3.879 5.669 -4.672 1.00 0.55 H new ATOM 0 HB2 LYS A 47 1.672 4.675 -4.271 1.00 0.59 H new ATOM 0 HB3 LYS A 47 1.007 6.239 -3.841 1.00 0.59 H new ATOM 0 HG2 LYS A 47 0.805 6.899 -6.029 1.00 1.11 H new ATOM 0 HG3 LYS A 47 2.387 6.281 -6.461 1.00 1.11 H new ATOM 0 HD2 LYS A 47 1.443 3.967 -6.606 1.00 0.71 H new ATOM 0 HD3 LYS A 47 -0.139 4.585 -6.175 1.00 0.71 H new ATOM 0 HE2 LYS A 47 0.933 6.170 -8.372 1.00 1.23 H new ATOM 0 HE3 LYS A 47 1.054 4.471 -8.786 1.00 1.23 H new ATOM 0 HZ1 LYS A 47 -1.079 5.693 -9.361 1.00 2.22 H new ATOM 0 HZ2 LYS A 47 -1.229 4.177 -8.610 1.00 2.22 H new ATOM 0 HZ3 LYS A 47 -1.458 5.598 -7.708 1.00 2.22 H new