USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 380 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 4 SER OG : rot 180:sc= -0.131 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl 164:sc= -0.137 (180deg=-0.614) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -165:sc= -9.88! (180deg=-10.2!) USER MOD ----------------------------------------------------------------- ATOM 28 N ASP A 3 10.776 -5.874 4.071 1.00 4.10 N ATOM 29 CA ASP A 3 12.052 -5.466 4.665 1.00 4.30 C ATOM 30 C ASP A 3 11.925 -4.137 5.423 1.00 4.35 C ATOM 31 O ASP A 3 10.850 -3.788 5.912 1.00 4.55 O ATOM 32 CB ASP A 3 13.111 -5.364 3.567 1.00 4.70 C ATOM 33 CG ASP A 3 14.519 -5.547 4.093 1.00 5.28 C ATOM 34 OD1 ASP A 3 14.953 -6.702 4.255 1.00 5.68 O1- ATOM 35 OD2 ASP A 3 15.198 -4.528 4.343 1.00 5.67 O ATOM 0 HA ASP A 3 12.353 -6.221 5.392 1.00 4.30 H new ATOM 0 HB2 ASP A 3 12.912 -6.117 2.805 1.00 4.70 H new ATOM 0 HB3 ASP A 3 13.033 -4.391 3.082 1.00 4.70 H new ATOM 40 N SER A 4 13.026 -3.409 5.557 1.00 4.56 N ATOM 41 CA SER A 4 13.025 -2.160 6.300 1.00 4.99 C ATOM 42 C SER A 4 14.087 -1.203 5.755 1.00 4.83 C ATOM 43 O SER A 4 15.087 -0.925 6.420 1.00 5.15 O ATOM 44 CB SER A 4 13.283 -2.444 7.785 1.00 5.57 C ATOM 45 OG SER A 4 12.390 -3.434 8.274 1.00 5.93 O ATOM 0 H SER A 4 13.930 -3.664 5.160 1.00 4.56 H new ATOM 0 HA SER A 4 12.050 -1.686 6.186 1.00 4.99 H new ATOM 0 HB2 SER A 4 14.312 -2.777 7.922 1.00 5.57 H new ATOM 0 HB3 SER A 4 13.165 -1.526 8.361 1.00 5.57 H new ATOM 0 HG SER A 4 12.573 -3.600 9.222 1.00 5.93 H new ATOM 51 N GLU A 5 13.872 -0.699 4.545 1.00 4.71 N ATOM 52 CA GLU A 5 14.812 0.235 3.941 1.00 4.83 C ATOM 53 C GLU A 5 14.095 1.355 3.193 1.00 4.42 C ATOM 54 O GLU A 5 14.603 2.475 3.120 1.00 4.64 O ATOM 55 CB GLU A 5 15.771 -0.488 2.986 1.00 5.47 C ATOM 56 CG GLU A 5 16.740 0.456 2.283 1.00 5.80 C ATOM 57 CD GLU A 5 17.747 -0.254 1.404 1.00 6.26 C ATOM 58 OE1 GLU A 5 18.785 -0.707 1.930 1.00 6.56 O ATOM 59 OE2 GLU A 5 17.491 -0.388 0.190 1.00 6.55 O1- ATOM 0 H GLU A 5 13.061 -0.920 3.967 1.00 4.71 H new ATOM 0 HA GLU A 5 15.385 0.677 4.756 1.00 4.83 H new ATOM 0 HB2 GLU A 5 16.339 -1.232 3.545 1.00 5.47 H new ATOM 0 HB3 GLU A 5 15.191 -1.027 2.237 1.00 5.47 H new ATOM 0 HG2 GLU A 5 16.172 1.160 1.675 1.00 5.80 H new ATOM 0 HG3 GLU A 5 17.273 1.041 3.033 1.00 5.80 H new ATOM 66 N CYS A 6 12.908 1.052 2.666 1.00 4.12 N ATOM 67 CA CYS A 6 12.201 1.963 1.768 1.00 3.84 C ATOM 68 C CYS A 6 12.092 3.373 2.341 1.00 3.98 C ATOM 69 O CYS A 6 11.512 3.587 3.407 1.00 4.05 O ATOM 70 CB CYS A 6 10.801 1.438 1.445 1.00 3.51 C ATOM 71 SG CYS A 6 9.907 2.487 0.250 1.00 3.47 S ATOM 0 H CYS A 6 12.415 0.178 2.847 1.00 4.12 H new ATOM 0 HA CYS A 6 12.792 2.013 0.853 1.00 3.84 H new ATOM 0 HB2 CYS A 6 10.881 0.427 1.045 1.00 3.51 H new ATOM 0 HB3 CYS A 6 10.222 1.371 2.366 1.00 3.51 H new ATOM 76 N PRO A 7 12.683 4.349 1.636 1.00 4.24 N ATOM 77 CA PRO A 7 12.617 5.763 2.009 1.00 4.49 C ATOM 78 C PRO A 7 11.196 6.303 1.917 1.00 4.13 C ATOM 79 O PRO A 7 10.356 5.750 1.208 1.00 3.87 O ATOM 80 CB PRO A 7 13.517 6.456 0.977 1.00 4.95 C ATOM 81 CG PRO A 7 14.337 5.369 0.376 1.00 5.01 C ATOM 82 CD PRO A 7 13.476 4.144 0.417 1.00 4.51 C ATOM 0 HA PRO A 7 12.932 5.930 3.039 1.00 4.49 H new ATOM 0 HB2 PRO A 7 12.924 6.966 0.218 1.00 4.95 H new ATOM 0 HB3 PRO A 7 14.148 7.209 1.449 1.00 4.95 H new ATOM 0 HG2 PRO A 7 14.622 5.613 -0.647 1.00 5.01 H new ATOM 0 HG3 PRO A 7 15.260 5.218 0.937 1.00 5.01 H new ATOM 0 HD2 PRO A 7 12.845 4.063 -0.468 1.00 4.51 H new ATOM 0 HD3 PRO A 7 14.071 3.232 0.469 1.00 4.51 H new ATOM 90 N LEU A 8 10.953 7.409 2.610 1.00 4.29 N ATOM 91 CA LEU A 8 9.609 7.982 2.741 1.00 4.25 C ATOM 92 C LEU A 8 9.054 8.513 1.419 1.00 3.81 C ATOM 93 O LEU A 8 7.912 8.957 1.355 1.00 3.84 O ATOM 94 CB LEU A 8 9.615 9.103 3.776 1.00 4.90 C ATOM 95 CG LEU A 8 9.867 8.664 5.220 1.00 5.74 C ATOM 96 CD1 LEU A 8 9.907 9.873 6.144 1.00 6.22 C ATOM 97 CD2 LEU A 8 8.796 7.681 5.673 1.00 6.44 C ATOM 0 H LEU A 8 11.677 7.937 3.098 1.00 4.29 H new ATOM 0 HA LEU A 8 8.956 7.171 3.064 1.00 4.25 H new ATOM 0 HB2 LEU A 8 10.379 9.828 3.496 1.00 4.90 H new ATOM 0 HB3 LEU A 8 8.656 9.619 3.733 1.00 4.90 H new ATOM 0 HG LEU A 8 10.834 8.163 5.265 1.00 5.74 H new ATOM 0 HD11 LEU A 8 10.087 9.543 7.167 1.00 6.22 H new ATOM 0 HD12 LEU A 8 10.708 10.543 5.832 1.00 6.22 H new ATOM 0 HD13 LEU A 8 8.954 10.400 6.095 1.00 6.22 H new ATOM 0 HD21 LEU A 8 8.991 7.379 6.702 1.00 6.44 H new ATOM 0 HD22 LEU A 8 7.817 8.157 5.613 1.00 6.44 H new ATOM 0 HD23 LEU A 8 8.812 6.802 5.028 1.00 6.44 H new ATOM 109 N SER A 9 9.853 8.454 0.372 1.00 3.66 N ATOM 110 CA SER A 9 9.472 8.979 -0.918 1.00 3.62 C ATOM 111 C SER A 9 8.581 7.973 -1.630 1.00 3.27 C ATOM 112 O SER A 9 7.698 8.343 -2.394 1.00 3.28 O ATOM 113 CB SER A 9 10.721 9.291 -1.748 1.00 3.98 C ATOM 114 OG SER A 9 10.388 9.925 -2.973 1.00 4.43 O ATOM 0 H SER A 9 10.785 8.040 0.395 1.00 3.66 H new ATOM 0 HA SER A 9 8.915 9.907 -0.786 1.00 3.62 H new ATOM 0 HB2 SER A 9 11.389 9.934 -1.174 1.00 3.98 H new ATOM 0 HB3 SER A 9 11.264 8.368 -1.951 1.00 3.98 H new ATOM 0 HG SER A 9 11.207 10.112 -3.478 1.00 4.43 H new ATOM 120 N HIS A 10 8.791 6.692 -1.345 1.00 3.23 N ATOM 121 CA HIS A 10 7.963 5.654 -1.941 1.00 3.27 C ATOM 122 C HIS A 10 6.768 5.356 -1.048 1.00 2.73 C ATOM 123 O HIS A 10 5.845 4.648 -1.439 1.00 2.62 O ATOM 124 CB HIS A 10 8.763 4.379 -2.204 1.00 4.03 C ATOM 125 CG HIS A 10 9.701 4.484 -3.366 1.00 4.87 C ATOM 126 ND1 HIS A 10 9.374 4.067 -4.640 1.00 5.48 N ATOM 127 CD2 HIS A 10 10.966 4.959 -3.443 1.00 5.59 C ATOM 128 CE1 HIS A 10 10.398 4.281 -5.445 1.00 6.39 C ATOM 129 NE2 HIS A 10 11.374 4.821 -4.746 1.00 6.46 N ATOM 0 H HIS A 10 9.517 6.353 -0.714 1.00 3.23 H new ATOM 0 HA HIS A 10 7.605 6.024 -2.902 1.00 3.27 H new ATOM 0 HB2 HIS A 10 9.334 4.128 -1.310 1.00 4.03 H new ATOM 0 HB3 HIS A 10 8.070 3.556 -2.381 1.00 4.03 H new ATOM 0 HD2 HIS A 10 11.546 5.370 -2.630 1.00 5.59 H new ATOM 0 HE1 HIS A 10 10.430 4.052 -6.500 1.00 6.39 H new ATOM 0 HE2 HIS A 10 12.286 5.093 -5.113 1.00 6.46 H new ATOM 138 N ASP A 11 6.801 5.923 0.149 1.00 2.74 N ATOM 139 CA ASP A 11 5.695 5.816 1.093 1.00 2.64 C ATOM 140 C ASP A 11 4.769 7.004 0.882 1.00 2.26 C ATOM 141 O ASP A 11 3.548 6.878 0.877 1.00 2.27 O ATOM 142 CB ASP A 11 6.231 5.805 2.529 1.00 3.46 C ATOM 143 CG ASP A 11 5.153 5.553 3.566 1.00 4.20 C ATOM 144 OD1 ASP A 11 4.401 6.498 3.882 1.00 4.80 O1- ATOM 145 OD2 ASP A 11 5.036 4.405 4.044 1.00 4.53 O ATOM 0 H ASP A 11 7.591 6.468 0.494 1.00 2.74 H new ATOM 0 HA ASP A 11 5.148 4.888 0.928 1.00 2.64 H new ATOM 0 HB2 ASP A 11 6.999 5.036 2.618 1.00 3.46 H new ATOM 0 HB3 ASP A 11 6.711 6.761 2.738 1.00 3.46 H new ATOM 150 N GLY A 12 5.390 8.158 0.679 1.00 2.34 N ATOM 151 CA GLY A 12 4.670 9.361 0.319 1.00 2.66 C ATOM 152 C GLY A 12 4.209 9.316 -1.120 1.00 2.53 C ATOM 153 O GLY A 12 3.324 10.072 -1.523 1.00 3.02 O ATOM 0 H GLY A 12 6.399 8.281 0.760 1.00 2.34 H new ATOM 0 HA2 GLY A 12 3.808 9.482 0.975 1.00 2.66 H new ATOM 0 HA3 GLY A 12 5.311 10.230 0.471 1.00 2.66 H new ATOM 157 N TYR A 13 4.835 8.437 -1.905 1.00 2.32 N ATOM 158 CA TYR A 13 4.356 8.127 -3.251 1.00 2.71 C ATOM 159 C TYR A 13 2.941 7.555 -3.171 1.00 2.33 C ATOM 160 O TYR A 13 2.148 7.667 -4.109 1.00 2.85 O ATOM 161 CB TYR A 13 5.294 7.124 -3.931 1.00 3.18 C ATOM 162 CG TYR A 13 4.964 6.831 -5.383 1.00 3.93 C ATOM 163 CD1 TYR A 13 5.322 7.719 -6.393 1.00 4.79 C ATOM 164 CD2 TYR A 13 4.284 5.673 -5.739 1.00 4.13 C ATOM 165 CE1 TYR A 13 5.011 7.457 -7.716 1.00 5.67 C ATOM 166 CE2 TYR A 13 3.972 5.405 -7.059 1.00 4.96 C ATOM 167 CZ TYR A 13 4.375 6.290 -8.048 1.00 5.68 C ATOM 168 OH TYR A 13 4.026 6.035 -9.355 1.00 6.63 O ATOM 0 H TYR A 13 5.675 7.928 -1.631 1.00 2.32 H new ATOM 0 HA TYR A 13 4.340 9.042 -3.844 1.00 2.71 H new ATOM 0 HB2 TYR A 13 6.314 7.505 -3.874 1.00 3.18 H new ATOM 0 HB3 TYR A 13 5.271 6.189 -3.371 1.00 3.18 H new ATOM 0 HD1 TYR A 13 5.851 8.626 -6.141 1.00 4.79 H new ATOM 0 HD2 TYR A 13 3.994 4.970 -4.972 1.00 4.13 H new ATOM 0 HE1 TYR A 13 5.269 8.171 -8.484 1.00 5.67 H new ATOM 0 HE2 TYR A 13 3.419 4.514 -7.318 1.00 4.96 H new ATOM 0 HH TYR A 13 3.584 5.162 -9.411 1.00 6.63 H new ATOM 178 N CYS A 14 2.638 6.946 -2.034 1.00 1.67 N ATOM 179 CA CYS A 14 1.316 6.412 -1.765 1.00 1.32 C ATOM 180 C CYS A 14 0.364 7.549 -1.377 1.00 1.16 C ATOM 181 O CYS A 14 0.789 8.698 -1.261 1.00 1.33 O ATOM 182 CB CYS A 14 1.421 5.344 -0.679 1.00 1.13 C ATOM 183 SG CYS A 14 2.476 3.941 -1.161 1.00 1.50 S ATOM 0 H CYS A 14 3.304 6.809 -1.273 1.00 1.67 H new ATOM 0 HA CYS A 14 0.905 5.942 -2.658 1.00 1.32 H new ATOM 0 HB2 CYS A 14 1.819 5.796 0.230 1.00 1.13 H new ATOM 0 HB3 CYS A 14 0.423 4.976 -0.441 1.00 1.13 H new ATOM 188 N LEU A 15 -0.919 7.248 -1.169 1.00 1.00 N ATOM 189 CA LEU A 15 -1.930 8.302 -1.164 1.00 1.03 C ATOM 190 C LEU A 15 -2.597 8.502 0.183 1.00 0.99 C ATOM 191 O LEU A 15 -2.383 9.516 0.841 1.00 1.14 O ATOM 192 CB LEU A 15 -3.005 8.023 -2.211 1.00 1.13 C ATOM 193 CG LEU A 15 -2.481 7.711 -3.609 1.00 1.24 C ATOM 194 CD1 LEU A 15 -3.640 7.535 -4.579 1.00 1.41 C ATOM 195 CD2 LEU A 15 -1.543 8.809 -4.094 1.00 1.36 C ATOM 0 H LEU A 15 -1.275 6.306 -1.006 1.00 1.00 H new ATOM 0 HA LEU A 15 -1.393 9.220 -1.400 1.00 1.03 H new ATOM 0 HB2 LEU A 15 -3.612 7.183 -1.872 1.00 1.13 H new ATOM 0 HB3 LEU A 15 -3.664 8.889 -2.272 1.00 1.13 H new ATOM 0 HG LEU A 15 -1.918 6.779 -3.564 1.00 1.24 H new ATOM 0 HD11 LEU A 15 -3.252 7.313 -5.573 1.00 1.41 H new ATOM 0 HD12 LEU A 15 -4.273 6.713 -4.244 1.00 1.41 H new ATOM 0 HD13 LEU A 15 -4.227 8.453 -4.615 1.00 1.41 H new ATOM 0 HD21 LEU A 15 -1.182 8.564 -5.093 1.00 1.36 H new ATOM 0 HD22 LEU A 15 -2.078 9.758 -4.124 1.00 1.36 H new ATOM 0 HD23 LEU A 15 -0.696 8.891 -3.413 1.00 1.36 H new ATOM 207 N HIS A 16 -3.405 7.544 0.605 1.00 0.93 N ATOM 208 CA HIS A 16 -4.305 7.792 1.726 1.00 1.00 C ATOM 209 C HIS A 16 -3.872 7.056 2.968 1.00 0.89 C ATOM 210 O HIS A 16 -4.701 6.685 3.797 1.00 1.07 O ATOM 211 CB HIS A 16 -5.747 7.432 1.368 1.00 1.12 C ATOM 212 CG HIS A 16 -6.600 8.636 1.112 1.00 1.52 C ATOM 213 ND1 HIS A 16 -7.423 9.190 2.070 1.00 1.96 N ATOM 214 CD2 HIS A 16 -6.739 9.408 0.010 1.00 2.25 C ATOM 215 CE1 HIS A 16 -8.030 10.249 1.566 1.00 2.38 C ATOM 216 NE2 HIS A 16 -7.632 10.407 0.315 1.00 2.63 N ATOM 0 H HIS A 16 -3.460 6.608 0.202 1.00 0.93 H new ATOM 0 HA HIS A 16 -4.258 8.860 1.939 1.00 1.00 H new ATOM 0 HB2 HIS A 16 -5.749 6.796 0.482 1.00 1.12 H new ATOM 0 HB3 HIS A 16 -6.183 6.849 2.179 1.00 1.12 H new ATOM 0 HD2 HIS A 16 -6.239 9.265 -0.937 1.00 2.25 H new ATOM 0 HE1 HIS A 16 -8.734 10.880 2.088 1.00 2.38 H new ATOM 0 HE2 HIS A 16 -7.937 11.147 -0.318 1.00 2.63 H new ATOM 225 N ASP A 17 -2.566 6.874 3.074 1.00 0.86 N ATOM 226 CA ASP A 17 -1.935 6.253 4.232 1.00 1.00 C ATOM 227 C ASP A 17 -0.513 5.890 3.870 1.00 1.18 C ATOM 228 O ASP A 17 0.432 6.388 4.478 1.00 1.70 O ATOM 229 CB ASP A 17 -2.677 4.996 4.690 1.00 1.04 C ATOM 230 CG ASP A 17 -2.345 4.605 6.119 1.00 1.63 C ATOM 231 OD1 ASP A 17 -1.306 3.945 6.328 1.00 2.24 O ATOM 232 OD2 ASP A 17 -3.110 4.958 7.038 1.00 1.85 O1- ATOM 0 H ASP A 17 -1.904 7.156 2.351 1.00 0.86 H new ATOM 0 HA ASP A 17 -1.961 6.966 5.056 1.00 1.00 H new ATOM 0 HB2 ASP A 17 -3.751 5.162 4.604 1.00 1.04 H new ATOM 0 HB3 ASP A 17 -2.427 4.170 4.025 1.00 1.04 H new ATOM 237 N GLY A 18 -0.382 5.090 2.810 1.00 0.95 N ATOM 238 CA GLY A 18 0.917 4.605 2.367 1.00 1.21 C ATOM 239 C GLY A 18 1.712 3.818 3.402 1.00 1.10 C ATOM 240 O GLY A 18 1.879 4.235 4.546 1.00 1.52 O ATOM 0 H GLY A 18 -1.166 4.766 2.244 1.00 0.95 H new ATOM 0 HA2 GLY A 18 0.770 3.974 1.491 1.00 1.21 H new ATOM 0 HA3 GLY A 18 1.515 5.459 2.048 1.00 1.21 H new ATOM 244 N VAL A 19 2.208 2.670 2.963 1.00 0.91 N ATOM 245 CA VAL A 19 3.136 1.842 3.740 1.00 1.07 C ATOM 246 C VAL A 19 4.025 1.089 2.761 1.00 1.00 C ATOM 247 O VAL A 19 3.530 0.285 1.983 1.00 1.13 O ATOM 248 CB VAL A 19 2.418 0.818 4.664 1.00 1.35 C ATOM 249 CG1 VAL A 19 3.412 -0.185 5.236 1.00 1.72 C ATOM 250 CG2 VAL A 19 1.688 1.515 5.801 1.00 1.72 C ATOM 0 H VAL A 19 1.979 2.278 2.049 1.00 0.91 H new ATOM 0 HA VAL A 19 3.709 2.503 4.390 1.00 1.07 H new ATOM 0 HB VAL A 19 1.686 0.289 4.053 1.00 1.35 H new ATOM 0 HG11 VAL A 19 2.887 -0.891 5.879 1.00 1.72 H new ATOM 0 HG12 VAL A 19 3.894 -0.725 4.421 1.00 1.72 H new ATOM 0 HG13 VAL A 19 4.168 0.343 5.818 1.00 1.72 H new ATOM 0 HG21 VAL A 19 1.197 0.771 6.428 1.00 1.72 H new ATOM 0 HG22 VAL A 19 2.402 2.080 6.400 1.00 1.72 H new ATOM 0 HG23 VAL A 19 0.941 2.194 5.391 1.00 1.72 H new ATOM 260 N CYS A 20 5.321 1.336 2.799 1.00 1.23 N ATOM 261 CA CYS A 20 6.209 0.837 1.758 1.00 1.28 C ATOM 262 C CYS A 20 7.091 -0.290 2.272 1.00 1.34 C ATOM 263 O CYS A 20 7.990 -0.062 3.084 1.00 1.82 O ATOM 264 CB CYS A 20 7.081 1.971 1.227 1.00 2.07 C ATOM 265 SG CYS A 20 8.192 1.472 -0.126 1.00 2.91 S ATOM 0 H CYS A 20 5.783 1.875 3.532 1.00 1.23 H new ATOM 0 HA CYS A 20 5.590 0.443 0.952 1.00 1.28 H new ATOM 0 HB2 CYS A 20 6.438 2.778 0.877 1.00 2.07 H new ATOM 0 HB3 CYS A 20 7.678 2.372 2.046 1.00 2.07 H new ATOM 270 N MET A 21 6.827 -1.508 1.804 1.00 1.32 N ATOM 271 CA MET A 21 7.622 -2.663 2.204 1.00 1.75 C ATOM 272 C MET A 21 7.363 -3.874 1.300 1.00 1.74 C ATOM 273 O MET A 21 6.209 -4.241 1.073 1.00 2.02 O ATOM 274 CB MET A 21 7.305 -3.034 3.661 1.00 2.51 C ATOM 275 CG MET A 21 5.843 -3.382 3.913 1.00 2.82 C ATOM 276 SD MET A 21 5.544 -3.998 5.583 1.00 3.92 S ATOM 277 CE MET A 21 6.200 -2.647 6.557 1.00 4.71 C ATOM 0 H MET A 21 6.072 -1.719 1.151 1.00 1.32 H new ATOM 0 HA MET A 21 8.673 -2.390 2.108 1.00 1.75 H new ATOM 0 HB2 MET A 21 7.924 -3.883 3.951 1.00 2.51 H new ATOM 0 HB3 MET A 21 7.585 -2.201 4.305 1.00 2.51 H new ATOM 0 HG2 MET A 21 5.230 -2.497 3.743 1.00 2.82 H new ATOM 0 HG3 MET A 21 5.524 -4.134 3.191 1.00 2.82 H new ATOM 0 HE1 MET A 21 5.844 -2.732 7.584 1.00 4.71 H new ATOM 0 HE2 MET A 21 7.289 -2.686 6.546 1.00 4.71 H new ATOM 0 HE3 MET A 21 5.867 -1.699 6.135 1.00 4.71 H new ATOM 287 N TYR A 22 8.418 -4.488 0.750 1.00 1.83 N ATOM 288 CA TYR A 22 8.263 -5.788 0.149 1.00 2.13 C ATOM 289 C TYR A 22 9.522 -6.593 0.300 1.00 2.14 C ATOM 290 O TYR A 22 9.547 -7.621 0.965 1.00 2.40 O ATOM 291 CB TYR A 22 7.856 -5.685 -1.319 1.00 2.71 C ATOM 292 CG TYR A 22 6.997 -6.837 -1.797 1.00 3.84 C ATOM 293 CD1 TYR A 22 5.993 -7.370 -0.996 1.00 4.63 C ATOM 294 CD2 TYR A 22 7.198 -7.398 -3.051 1.00 4.47 C ATOM 295 CE1 TYR A 22 5.220 -8.432 -1.433 1.00 5.78 C ATOM 296 CE2 TYR A 22 6.428 -8.453 -3.495 1.00 5.70 C ATOM 297 CZ TYR A 22 5.394 -8.940 -2.666 1.00 6.28 C ATOM 298 OH TYR A 22 4.688 -10.032 -3.128 1.00 7.53 O ATOM 0 H TYR A 22 9.362 -4.104 0.716 1.00 1.83 H new ATOM 0 HA TYR A 22 7.458 -6.302 0.675 1.00 2.13 H new ATOM 0 HB2 TYR A 22 7.314 -4.752 -1.471 1.00 2.71 H new ATOM 0 HB3 TYR A 22 8.755 -5.635 -1.933 1.00 2.71 H new ATOM 0 HD1 TYR A 22 5.814 -6.949 -0.018 1.00 4.63 H new ATOM 0 HD2 TYR A 22 7.972 -7.001 -3.691 1.00 4.47 H new ATOM 0 HE1 TYR A 22 4.472 -8.856 -0.779 1.00 5.78 H new ATOM 0 HE2 TYR A 22 6.613 -8.899 -4.461 1.00 5.70 H new ATOM 0 HH TYR A 22 4.965 -10.236 -4.046 1.00 7.53 H new ATOM 308 N ILE A 23 10.562 -6.111 -0.312 1.00 2.41 N ATOM 309 CA ILE A 23 11.856 -6.768 -0.264 1.00 2.77 C ATOM 310 C ILE A 23 12.909 -5.725 -0.083 1.00 2.70 C ATOM 311 O ILE A 23 13.900 -5.933 0.605 1.00 3.19 O ATOM 312 CB ILE A 23 12.105 -7.593 -1.531 1.00 3.44 C ATOM 313 CG1 ILE A 23 10.860 -8.444 -1.786 1.00 3.72 C ATOM 314 CG2 ILE A 23 13.355 -8.452 -1.378 1.00 4.09 C ATOM 315 CD1 ILE A 23 10.892 -9.819 -1.147 1.00 4.45 C ATOM 0 H ILE A 23 10.549 -5.252 -0.862 1.00 2.41 H new ATOM 0 HA ILE A 23 11.883 -7.464 0.575 1.00 2.77 H new ATOM 0 HB ILE A 23 12.281 -6.940 -2.386 1.00 3.44 H new ATOM 0 HG12 ILE A 23 9.987 -7.906 -1.416 1.00 3.72 H new ATOM 0 HG13 ILE A 23 10.730 -8.561 -2.862 1.00 3.72 H new ATOM 0 HG21 ILE A 23 13.513 -9.030 -2.289 1.00 4.09 H new ATOM 0 HG22 ILE A 23 14.218 -7.810 -1.201 1.00 4.09 H new ATOM 0 HG23 ILE A 23 13.229 -9.131 -0.535 1.00 4.09 H new ATOM 0 HD11 ILE A 23 9.969 -10.350 -1.381 1.00 4.45 H new ATOM 0 HD12 ILE A 23 11.742 -10.380 -1.534 1.00 4.45 H new ATOM 0 HD13 ILE A 23 10.987 -9.716 -0.066 1.00 4.45 H new ATOM 327 N GLU A 24 12.637 -4.604 -0.721 1.00 2.60 N ATOM 328 CA GLU A 24 13.255 -3.320 -0.421 1.00 3.07 C ATOM 329 C GLU A 24 14.767 -3.242 -0.701 1.00 3.27 C ATOM 330 O GLU A 24 15.239 -2.255 -1.257 1.00 3.87 O ATOM 331 CB GLU A 24 12.909 -3.030 1.015 1.00 3.33 C ATOM 332 CG GLU A 24 11.448 -2.671 1.205 1.00 3.38 C ATOM 333 CD GLU A 24 11.135 -2.264 2.619 1.00 4.16 C ATOM 334 OE1 GLU A 24 11.700 -1.261 3.069 1.00 4.66 O ATOM 335 OE2 GLU A 24 10.318 -2.943 3.272 1.00 4.58 O1- ATOM 0 H GLU A 24 11.962 -4.556 -1.484 1.00 2.60 H new ATOM 0 HA GLU A 24 12.864 -2.559 -1.096 1.00 3.07 H new ATOM 0 HB2 GLU A 24 13.147 -3.902 1.625 1.00 3.33 H new ATOM 0 HB3 GLU A 24 13.530 -2.210 1.375 1.00 3.33 H new ATOM 0 HG2 GLU A 24 11.186 -1.857 0.529 1.00 3.38 H new ATOM 0 HG3 GLU A 24 10.829 -3.525 0.930 1.00 3.38 H new ATOM 342 N ALA A 25 15.511 -4.280 -0.353 1.00 3.00 N ATOM 343 CA ALA A 25 16.925 -4.376 -0.694 1.00 3.24 C ATOM 344 C ALA A 25 17.027 -4.858 -2.124 1.00 3.22 C ATOM 345 O ALA A 25 18.087 -4.865 -2.743 1.00 3.55 O ATOM 346 CB ALA A 25 17.638 -5.331 0.250 1.00 3.60 C ATOM 0 H ALA A 25 15.155 -5.078 0.172 1.00 3.00 H new ATOM 0 HA ALA A 25 17.404 -3.402 -0.594 1.00 3.24 H new ATOM 0 HB1 ALA A 25 18.692 -5.390 -0.020 1.00 3.60 H new ATOM 0 HB2 ALA A 25 17.545 -4.968 1.274 1.00 3.60 H new ATOM 0 HB3 ALA A 25 17.188 -6.321 0.174 1.00 3.60 H new ATOM 352 N LEU A 26 15.874 -5.259 -2.628 1.00 2.95 N ATOM 353 CA LEU A 26 15.707 -5.644 -4.009 1.00 3.07 C ATOM 354 C LEU A 26 14.912 -4.550 -4.673 1.00 2.88 C ATOM 355 O LEU A 26 14.435 -4.679 -5.796 1.00 3.06 O ATOM 356 CB LEU A 26 14.954 -6.962 -4.094 1.00 3.16 C ATOM 357 CG LEU A 26 15.602 -8.042 -4.954 1.00 3.58 C ATOM 358 CD1 LEU A 26 14.777 -9.319 -4.913 1.00 3.83 C ATOM 359 CD2 LEU A 26 15.777 -7.569 -6.388 1.00 4.03 C ATOM 0 H LEU A 26 15.018 -5.326 -2.078 1.00 2.95 H new ATOM 0 HA LEU A 26 16.672 -5.778 -4.498 1.00 3.07 H new ATOM 0 HB2 LEU A 26 14.830 -7.354 -3.084 1.00 3.16 H new ATOM 0 HB3 LEU A 26 13.956 -6.764 -4.484 1.00 3.16 H new ATOM 0 HG LEU A 26 16.591 -8.250 -4.545 1.00 3.58 H new ATOM 0 HD11 LEU A 26 15.253 -10.080 -5.532 1.00 3.83 H new ATOM 0 HD12 LEU A 26 14.711 -9.676 -3.885 1.00 3.83 H new ATOM 0 HD13 LEU A 26 13.775 -9.117 -5.292 1.00 3.83 H new ATOM 0 HD21 LEU A 26 16.241 -8.359 -6.978 1.00 4.03 H new ATOM 0 HD22 LEU A 26 14.803 -7.324 -6.812 1.00 4.03 H new ATOM 0 HD23 LEU A 26 16.412 -6.684 -6.404 1.00 4.03 H new ATOM 371 N ASP A 27 14.745 -3.497 -3.884 1.00 2.65 N ATOM 372 CA ASP A 27 14.001 -2.302 -4.243 1.00 2.62 C ATOM 373 C ASP A 27 12.618 -2.663 -4.741 1.00 2.33 C ATOM 374 O ASP A 27 12.064 -2.069 -5.664 1.00 2.57 O ATOM 375 CB ASP A 27 14.800 -1.399 -5.188 1.00 3.12 C ATOM 376 CG ASP A 27 15.025 -1.934 -6.594 1.00 3.46 C ATOM 377 OD1 ASP A 27 16.044 -2.626 -6.826 1.00 3.76 O ATOM 378 OD2 ASP A 27 14.154 -1.714 -7.463 1.00 3.65 O1- ATOM 0 H ASP A 27 15.139 -3.452 -2.944 1.00 2.65 H new ATOM 0 HA ASP A 27 13.847 -1.698 -3.349 1.00 2.62 H new ATOM 0 HB2 ASP A 27 14.286 -0.441 -5.264 1.00 3.12 H new ATOM 0 HB3 ASP A 27 15.772 -1.204 -4.736 1.00 3.12 H new ATOM 383 N LYS A 28 12.060 -3.640 -4.044 1.00 1.95 N ATOM 384 CA LYS A 28 10.678 -4.039 -4.222 1.00 1.76 C ATOM 385 C LYS A 28 9.860 -3.426 -3.117 1.00 1.52 C ATOM 386 O LYS A 28 10.290 -3.412 -1.959 1.00 1.65 O ATOM 387 CB LYS A 28 10.523 -5.546 -4.100 1.00 1.84 C ATOM 388 CG LYS A 28 11.582 -6.346 -4.840 1.00 2.30 C ATOM 389 CD LYS A 28 11.440 -6.203 -6.349 1.00 2.89 C ATOM 390 CE LYS A 28 10.048 -6.607 -6.823 1.00 3.26 C ATOM 391 NZ LYS A 28 9.929 -6.586 -8.303 1.00 3.89 N1+ ATOM 0 H LYS A 28 12.558 -4.180 -3.336 1.00 1.95 H new ATOM 0 HA LYS A 28 10.353 -3.713 -5.210 1.00 1.76 H new ATOM 0 HB2 LYS A 28 10.550 -5.818 -3.045 1.00 1.84 H new ATOM 0 HB3 LYS A 28 9.541 -5.830 -4.477 1.00 1.84 H new ATOM 0 HG2 LYS A 28 12.573 -6.010 -4.534 1.00 2.30 H new ATOM 0 HG3 LYS A 28 11.503 -7.398 -4.565 1.00 2.30 H new ATOM 0 HD2 LYS A 28 11.638 -5.171 -6.637 1.00 2.89 H new ATOM 0 HD3 LYS A 28 12.188 -6.821 -6.846 1.00 2.89 H new ATOM 0 HE2 LYS A 28 9.818 -7.607 -6.456 1.00 3.26 H new ATOM 0 HE3 LYS A 28 9.309 -5.931 -6.392 1.00 3.26 H new ATOM 0 HZ1 LYS A 28 8.966 -6.867 -8.578 1.00 3.89 H new ATOM 0 HZ2 LYS A 28 10.122 -5.626 -8.653 1.00 3.89 H new ATOM 0 HZ3 LYS A 28 10.615 -7.250 -8.716 1.00 3.89 H new ATOM 405 N TYR A 29 8.679 -2.973 -3.454 1.00 1.44 N ATOM 406 CA TYR A 29 7.836 -2.307 -2.493 1.00 1.40 C ATOM 407 C TYR A 29 6.369 -2.595 -2.757 1.00 1.23 C ATOM 408 O TYR A 29 5.856 -2.362 -3.850 1.00 1.40 O ATOM 409 CB TYR A 29 8.097 -0.795 -2.479 1.00 1.87 C ATOM 410 CG TYR A 29 7.920 -0.093 -3.809 1.00 2.22 C ATOM 411 CD1 TYR A 29 8.935 -0.086 -4.757 1.00 2.79 C ATOM 412 CD2 TYR A 29 6.739 0.581 -4.106 1.00 2.66 C ATOM 413 CE1 TYR A 29 8.780 0.569 -5.962 1.00 3.55 C ATOM 414 CE2 TYR A 29 6.577 1.239 -5.307 1.00 3.59 C ATOM 415 CZ TYR A 29 7.599 1.229 -6.232 1.00 3.95 C ATOM 416 OH TYR A 29 7.441 1.894 -7.425 1.00 4.98 O ATOM 0 H TYR A 29 8.279 -3.053 -4.389 1.00 1.44 H new ATOM 0 HA TYR A 29 8.086 -2.702 -1.508 1.00 1.40 H new ATOM 0 HB2 TYR A 29 7.427 -0.335 -1.752 1.00 1.87 H new ATOM 0 HB3 TYR A 29 9.115 -0.622 -2.129 1.00 1.87 H new ATOM 0 HD1 TYR A 29 9.861 -0.602 -4.548 1.00 2.79 H new ATOM 0 HD2 TYR A 29 5.936 0.589 -3.384 1.00 2.66 H new ATOM 0 HE1 TYR A 29 9.578 0.565 -6.689 1.00 3.55 H new ATOM 0 HE2 TYR A 29 5.655 1.759 -5.522 1.00 3.59 H new ATOM 0 HH TYR A 29 6.551 2.304 -7.456 1.00 4.98 H new ATOM 426 N ALA A 30 5.719 -3.154 -1.756 1.00 1.14 N ATOM 427 CA ALA A 30 4.282 -3.254 -1.748 1.00 1.14 C ATOM 428 C ALA A 30 3.769 -2.200 -0.798 1.00 1.02 C ATOM 429 O ALA A 30 4.320 -2.029 0.292 1.00 1.19 O ATOM 430 CB ALA A 30 3.824 -4.642 -1.323 1.00 1.34 C ATOM 0 H ALA A 30 6.173 -3.548 -0.932 1.00 1.14 H new ATOM 0 HA ALA A 30 3.886 -3.094 -2.751 1.00 1.14 H new ATOM 0 HB1 ALA A 30 2.735 -4.683 -1.328 1.00 1.34 H new ATOM 0 HB2 ALA A 30 4.218 -5.384 -2.018 1.00 1.34 H new ATOM 0 HB3 ALA A 30 4.191 -4.855 -0.319 1.00 1.34 H new ATOM 436 N CYS A 31 2.748 -1.484 -1.203 1.00 0.92 N ATOM 437 CA CYS A 31 2.288 -0.362 -0.427 1.00 0.90 C ATOM 438 C CYS A 31 0.919 -0.645 0.111 1.00 0.99 C ATOM 439 O CYS A 31 0.029 -1.087 -0.613 1.00 1.26 O ATOM 440 CB CYS A 31 2.279 0.922 -1.245 1.00 1.07 C ATOM 441 SG CYS A 31 1.540 2.337 -0.363 1.00 1.33 S ATOM 0 H CYS A 31 2.224 -1.658 -2.060 1.00 0.92 H new ATOM 0 HA CYS A 31 2.982 -0.218 0.401 1.00 0.90 H new ATOM 0 HB2 CYS A 31 3.302 1.172 -1.526 1.00 1.07 H new ATOM 0 HB3 CYS A 31 1.727 0.751 -2.170 1.00 1.07 H new ATOM 446 N ASN A 32 0.757 -0.394 1.385 1.00 0.95 N ATOM 447 CA ASN A 32 -0.482 -0.674 2.045 1.00 1.09 C ATOM 448 C ASN A 32 -1.079 0.616 2.537 1.00 1.04 C ATOM 449 O ASN A 32 -0.672 1.169 3.556 1.00 1.34 O ATOM 450 CB ASN A 32 -0.221 -1.649 3.179 1.00 1.42 C ATOM 451 CG ASN A 32 -1.491 -2.253 3.742 1.00 2.05 C ATOM 452 OD1 ASN A 32 -2.085 -1.720 4.678 1.00 2.53 O ATOM 453 ND2 ASN A 32 -1.914 -3.369 3.177 1.00 2.56 N ATOM 0 H ASN A 32 1.477 0.007 1.986 1.00 0.95 H new ATOM 0 HA ASN A 32 -1.196 -1.132 1.361 1.00 1.09 H new ATOM 0 HB2 ASN A 32 0.428 -2.448 2.822 1.00 1.42 H new ATOM 0 HB3 ASN A 32 0.316 -1.135 3.977 1.00 1.42 H new ATOM 0 HD21 ASN A 32 -2.763 -3.822 3.515 1.00 2.56 H new ATOM 0 HD22 ASN A 32 -1.391 -3.778 2.403 1.00 2.56 H new ATOM 460 N CYS A 33 -2.042 1.093 1.783 1.00 0.88 N ATOM 461 CA CYS A 33 -2.618 2.376 2.006 1.00 0.89 C ATOM 462 C CYS A 33 -3.742 2.316 3.041 1.00 0.89 C ATOM 463 O CYS A 33 -3.476 2.198 4.233 1.00 1.13 O ATOM 464 CB CYS A 33 -3.079 2.870 0.648 1.00 0.87 C ATOM 465 SG CYS A 33 -3.640 4.586 0.560 1.00 1.43 S ATOM 0 H CYS A 33 -2.443 0.588 0.993 1.00 0.88 H new ATOM 0 HA CYS A 33 -1.897 3.074 2.432 1.00 0.89 H new ATOM 0 HB2 CYS A 33 -2.258 2.743 -0.058 1.00 0.87 H new ATOM 0 HB3 CYS A 33 -3.892 2.228 0.310 1.00 0.87 H new ATOM 470 N VAL A 34 -4.988 2.331 2.607 1.00 0.73 N ATOM 471 CA VAL A 34 -6.094 2.427 3.538 1.00 0.74 C ATOM 472 C VAL A 34 -7.181 1.468 3.107 1.00 0.62 C ATOM 473 O VAL A 34 -7.229 1.069 1.938 1.00 0.58 O ATOM 474 CB VAL A 34 -6.639 3.873 3.602 1.00 0.82 C ATOM 475 CG1 VAL A 34 -7.357 4.247 2.313 1.00 1.00 C ATOM 476 CG2 VAL A 34 -7.550 4.066 4.807 1.00 1.02 C ATOM 0 H VAL A 34 -5.257 2.278 1.625 1.00 0.73 H new ATOM 0 HA VAL A 34 -5.747 2.163 4.537 1.00 0.74 H new ATOM 0 HB VAL A 34 -5.786 4.542 3.717 1.00 0.82 H new ATOM 0 HG11 VAL A 34 -7.729 5.269 2.387 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -6.663 4.174 1.476 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -8.193 3.567 2.152 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -7.917 5.092 4.825 1.00 1.02 H new ATOM 0 HG22 VAL A 34 -8.394 3.380 4.739 1.00 1.02 H new ATOM 0 HG23 VAL A 34 -6.992 3.865 5.721 1.00 1.02 H new ATOM 486 N VAL A 35 -8.027 1.060 4.042 1.00 0.62 N ATOM 487 CA VAL A 35 -9.096 0.138 3.727 1.00 0.58 C ATOM 488 C VAL A 35 -10.168 0.841 2.889 1.00 0.56 C ATOM 489 O VAL A 35 -11.204 1.285 3.380 1.00 0.91 O ATOM 490 CB VAL A 35 -9.693 -0.524 4.994 1.00 0.67 C ATOM 491 CG1 VAL A 35 -8.608 -1.267 5.763 1.00 1.16 C ATOM 492 CG2 VAL A 35 -10.365 0.486 5.916 1.00 1.28 C ATOM 0 H VAL A 35 -7.990 1.354 5.018 1.00 0.62 H new ATOM 0 HA VAL A 35 -8.676 -0.674 3.134 1.00 0.58 H new ATOM 0 HB VAL A 35 -10.456 -1.224 4.655 1.00 0.67 H new ATOM 0 HG11 VAL A 35 -9.042 -1.727 6.651 1.00 1.16 H new ATOM 0 HG12 VAL A 35 -8.176 -2.040 5.128 1.00 1.16 H new ATOM 0 HG13 VAL A 35 -7.829 -0.566 6.062 1.00 1.16 H new ATOM 0 HG21 VAL A 35 -10.767 -0.029 6.789 1.00 1.28 H new ATOM 0 HG22 VAL A 35 -9.634 1.228 6.237 1.00 1.28 H new ATOM 0 HG23 VAL A 35 -11.176 0.982 5.383 1.00 1.28 H new ATOM 502 N GLY A 36 -9.868 0.966 1.613 1.00 0.47 N ATOM 503 CA GLY A 36 -10.749 1.654 0.703 1.00 0.50 C ATOM 504 C GLY A 36 -9.992 2.130 -0.504 1.00 0.53 C ATOM 505 O GLY A 36 -10.573 2.417 -1.551 1.00 0.62 O ATOM 0 H GLY A 36 -9.018 0.598 1.185 1.00 0.47 H new ATOM 0 HA2 GLY A 36 -11.555 0.988 0.395 1.00 0.50 H new ATOM 0 HA3 GLY A 36 -11.212 2.502 1.207 1.00 0.50 H new ATOM 509 N TYR A 37 -8.674 2.202 -0.360 1.00 0.54 N ATOM 510 CA TYR A 37 -7.818 2.591 -1.464 1.00 0.60 C ATOM 511 C TYR A 37 -6.553 1.754 -1.482 1.00 0.57 C ATOM 512 O TYR A 37 -5.649 1.956 -0.671 1.00 0.65 O ATOM 513 CB TYR A 37 -7.437 4.072 -1.371 1.00 0.75 C ATOM 514 CG TYR A 37 -8.603 5.026 -1.491 1.00 0.83 C ATOM 515 CD1 TYR A 37 -9.197 5.276 -2.722 1.00 0.99 C ATOM 516 CD2 TYR A 37 -9.111 5.676 -0.376 1.00 0.83 C ATOM 517 CE1 TYR A 37 -10.261 6.148 -2.836 1.00 1.13 C ATOM 518 CE2 TYR A 37 -10.176 6.548 -0.482 1.00 0.94 C ATOM 519 CZ TYR A 37 -10.745 6.784 -1.711 1.00 1.09 C ATOM 520 OH TYR A 37 -11.807 7.649 -1.818 1.00 1.24 O ATOM 0 H TYR A 37 -8.180 1.996 0.509 1.00 0.54 H new ATOM 0 HA TYR A 37 -8.377 2.424 -2.385 1.00 0.60 H new ATOM 0 HB2 TYR A 37 -6.937 4.247 -0.418 1.00 0.75 H new ATOM 0 HB3 TYR A 37 -6.716 4.299 -2.156 1.00 0.75 H new ATOM 0 HD1 TYR A 37 -8.820 4.780 -3.604 1.00 0.99 H new ATOM 0 HD2 TYR A 37 -8.666 5.497 0.592 1.00 0.83 H new ATOM 0 HE1 TYR A 37 -10.712 6.331 -3.800 1.00 1.13 H new ATOM 0 HE2 TYR A 37 -10.561 7.043 0.397 1.00 0.94 H new ATOM 0 HH TYR A 37 -12.024 8.011 -0.934 1.00 1.24 H new ATOM 530 N ILE A 38 -6.497 0.793 -2.387 1.00 0.54 N ATOM 531 CA ILE A 38 -5.247 0.131 -2.693 1.00 0.58 C ATOM 532 C ILE A 38 -5.265 -0.369 -4.128 1.00 0.67 C ATOM 533 O ILE A 38 -6.184 -1.030 -4.548 1.00 0.80 O ATOM 534 CB ILE A 38 -4.902 -1.006 -1.696 1.00 0.68 C ATOM 535 CG1 ILE A 38 -3.409 -0.931 -1.389 1.00 0.91 C ATOM 536 CG2 ILE A 38 -5.289 -2.387 -2.218 1.00 1.04 C ATOM 537 CD1 ILE A 38 -2.865 -2.107 -0.609 1.00 1.42 C ATOM 0 H ILE A 38 -7.300 0.457 -2.919 1.00 0.54 H new ATOM 0 HA ILE A 38 -4.451 0.868 -2.583 1.00 0.58 H new ATOM 0 HB ILE A 38 -5.485 -0.864 -0.786 1.00 0.68 H new ATOM 0 HG12 ILE A 38 -2.862 -0.851 -2.329 1.00 0.91 H new ATOM 0 HG13 ILE A 38 -3.213 -0.018 -0.827 1.00 0.91 H new ATOM 0 HG21 ILE A 38 -5.024 -3.143 -1.479 1.00 1.04 H new ATOM 0 HG22 ILE A 38 -6.363 -2.419 -2.401 1.00 1.04 H new ATOM 0 HG23 ILE A 38 -4.757 -2.587 -3.148 1.00 1.04 H new ATOM 0 HD11 ILE A 38 -1.798 -1.967 -0.437 1.00 1.42 H new ATOM 0 HD12 ILE A 38 -3.380 -2.178 0.349 1.00 1.42 H new ATOM 0 HD13 ILE A 38 -3.024 -3.024 -1.176 1.00 1.42 H new ATOM 549 N GLY A 39 -4.278 0.028 -4.888 1.00 0.67 N ATOM 550 CA GLY A 39 -4.210 -0.348 -6.285 1.00 0.81 C ATOM 551 C GLY A 39 -2.834 -0.081 -6.802 1.00 0.74 C ATOM 552 O GLY A 39 -2.450 1.085 -6.927 1.00 0.68 O ATOM 0 H GLY A 39 -3.506 0.613 -4.567 1.00 0.67 H new ATOM 0 HA2 GLY A 39 -4.456 -1.403 -6.402 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -4.943 0.216 -6.861 1.00 0.81 H new ATOM 556 N GLU A 40 -2.069 -1.150 -7.010 1.00 0.85 N ATOM 557 CA GLU A 40 -0.636 -1.069 -7.264 1.00 0.84 C ATOM 558 C GLU A 40 0.049 -0.726 -5.961 1.00 0.83 C ATOM 559 O GLU A 40 0.994 -1.384 -5.526 1.00 1.04 O ATOM 560 CB GLU A 40 -0.298 -0.025 -8.336 1.00 0.81 C ATOM 561 CG GLU A 40 1.193 0.230 -8.486 1.00 0.89 C ATOM 562 CD GLU A 40 1.498 1.413 -9.379 1.00 1.55 C ATOM 563 OE1 GLU A 40 1.631 1.216 -10.604 1.00 1.93 O ATOM 564 OE2 GLU A 40 1.596 2.548 -8.862 1.00 2.26 O1- ATOM 0 H GLU A 40 -2.431 -2.104 -7.007 1.00 0.85 H new ATOM 0 HA GLU A 40 -0.287 -2.029 -7.644 1.00 0.84 H new ATOM 0 HB2 GLU A 40 -0.700 -0.356 -9.294 1.00 0.81 H new ATOM 0 HB3 GLU A 40 -0.796 0.913 -8.088 1.00 0.81 H new ATOM 0 HG2 GLU A 40 1.629 0.402 -7.502 1.00 0.89 H new ATOM 0 HG3 GLU A 40 1.670 -0.661 -8.895 1.00 0.89 H new ATOM 571 N ARG A 41 -0.465 0.312 -5.347 1.00 0.76 N ATOM 572 CA ARG A 41 0.006 0.759 -4.061 1.00 0.98 C ATOM 573 C ARG A 41 -1.086 1.440 -3.231 1.00 1.11 C ATOM 574 O ARG A 41 -1.025 1.413 -2.005 1.00 1.84 O ATOM 575 CB ARG A 41 1.227 1.654 -4.263 1.00 1.09 C ATOM 576 CG ARG A 41 1.238 2.437 -5.572 1.00 1.19 C ATOM 577 CD ARG A 41 0.236 3.578 -5.617 1.00 1.09 C ATOM 578 NE ARG A 41 0.238 4.207 -6.937 1.00 1.27 N ATOM 579 CZ ARG A 41 -0.506 5.260 -7.283 1.00 1.66 C ATOM 580 NH1 ARG A 41 -1.391 5.773 -6.433 1.00 2.28 N1+ ATOM 581 NH2 ARG A 41 -0.371 5.789 -8.489 1.00 2.14 N ATOM 0 H ARG A 41 -1.226 0.873 -5.729 1.00 0.76 H new ATOM 0 HA ARG A 41 0.297 -0.113 -3.476 1.00 0.98 H new ATOM 0 HB2 ARG A 41 1.284 2.359 -3.434 1.00 1.09 H new ATOM 0 HB3 ARG A 41 2.124 1.036 -4.218 1.00 1.09 H new ATOM 0 HG2 ARG A 41 2.238 2.839 -5.735 1.00 1.19 H new ATOM 0 HG3 ARG A 41 1.031 1.753 -6.395 1.00 1.19 H new ATOM 0 HD2 ARG A 41 -0.762 3.204 -5.387 1.00 1.09 H new ATOM 0 HD3 ARG A 41 0.482 4.317 -4.855 1.00 1.09 H new ATOM 0 HE ARG A 41 0.854 3.811 -7.647 1.00 1.27 H new ATOM 0 HH11 ARG A 41 -1.506 5.362 -5.507 1.00 2.28 H new ATOM 0 HH12 ARG A 41 -1.954 6.578 -6.707 1.00 2.28 H new ATOM 0 HH21 ARG A 41 0.299 5.392 -9.148 1.00 2.14 H new ATOM 0 HH22 ARG A 41 -0.937 6.594 -8.759 1.00 2.14 H new ATOM 595 N CYS A 42 -2.103 2.008 -3.886 1.00 0.80 N ATOM 596 CA CYS A 42 -3.177 2.704 -3.177 1.00 0.87 C ATOM 597 C CYS A 42 -4.064 3.468 -4.134 1.00 0.83 C ATOM 598 O CYS A 42 -3.616 4.490 -4.641 1.00 1.12 O ATOM 599 CB CYS A 42 -2.618 3.718 -2.164 1.00 1.23 C ATOM 600 SG CYS A 42 -3.876 4.831 -1.435 1.00 1.78 S ATOM 0 H CYS A 42 -2.204 1.999 -4.901 1.00 0.80 H new ATOM 0 HA CYS A 42 -3.749 1.932 -2.663 1.00 0.87 H new ATOM 0 HB2 CYS A 42 -2.122 3.174 -1.360 1.00 1.23 H new ATOM 0 HB3 CYS A 42 -1.857 4.323 -2.656 1.00 1.23 H new ATOM 605 N GLN A 43 -5.276 2.942 -4.421 1.00 0.66 N ATOM 606 CA GLN A 43 -6.378 3.762 -4.966 1.00 0.81 C ATOM 607 C GLN A 43 -7.453 2.902 -5.600 1.00 0.77 C ATOM 608 O GLN A 43 -8.239 3.387 -6.411 1.00 0.91 O ATOM 609 CB GLN A 43 -5.898 4.772 -6.009 1.00 1.02 C ATOM 610 CG GLN A 43 -5.378 4.139 -7.291 1.00 1.32 C ATOM 611 CD GLN A 43 -5.042 5.166 -8.350 1.00 1.59 C ATOM 612 OE1 GLN A 43 -3.908 5.632 -8.444 1.00 2.23 O ATOM 613 NE2 GLN A 43 -6.032 5.534 -9.148 1.00 1.80 N ATOM 0 H GLN A 43 -5.514 1.959 -4.285 1.00 0.66 H new ATOM 0 HA GLN A 43 -6.787 4.301 -4.112 1.00 0.81 H new ATOM 0 HB2 GLN A 43 -6.721 5.443 -6.255 1.00 1.02 H new ATOM 0 HB3 GLN A 43 -5.108 5.383 -5.572 1.00 1.02 H new ATOM 0 HG2 GLN A 43 -4.489 3.549 -7.067 1.00 1.32 H new ATOM 0 HG3 GLN A 43 -6.127 3.450 -7.682 1.00 1.32 H new ATOM 0 HE21 GLN A 43 -6.958 5.122 -9.035 1.00 1.80 H new ATOM 0 HE22 GLN A 43 -5.869 6.230 -9.876 1.00 1.80 H new ATOM 622 N TYR A 44 -7.514 1.634 -5.236 1.00 0.69 N ATOM 623 CA TYR A 44 -8.403 0.740 -5.931 1.00 0.80 C ATOM 624 C TYR A 44 -9.090 -0.189 -4.973 1.00 0.68 C ATOM 625 O TYR A 44 -8.641 -1.304 -4.720 1.00 0.92 O ATOM 626 CB TYR A 44 -7.628 -0.026 -7.006 1.00 1.00 C ATOM 627 CG TYR A 44 -8.466 -0.509 -8.165 1.00 1.36 C ATOM 628 CD1 TYR A 44 -8.962 0.389 -9.101 1.00 1.88 C ATOM 629 CD2 TYR A 44 -8.743 -1.858 -8.339 1.00 1.82 C ATOM 630 CE1 TYR A 44 -9.716 -0.041 -10.174 1.00 2.55 C ATOM 631 CE2 TYR A 44 -9.494 -2.297 -9.412 1.00 2.41 C ATOM 632 CZ TYR A 44 -9.978 -1.385 -10.324 1.00 2.70 C ATOM 633 OH TYR A 44 -10.727 -1.817 -11.395 1.00 3.45 O ATOM 0 H TYR A 44 -6.971 1.214 -4.482 1.00 0.69 H new ATOM 0 HA TYR A 44 -9.183 1.323 -6.421 1.00 0.80 H new ATOM 0 HB2 TYR A 44 -6.836 0.617 -7.391 1.00 1.00 H new ATOM 0 HB3 TYR A 44 -7.144 -0.886 -6.542 1.00 1.00 H new ATOM 0 HD1 TYR A 44 -8.754 1.443 -8.987 1.00 1.88 H new ATOM 0 HD2 TYR A 44 -8.366 -2.575 -7.625 1.00 1.82 H new ATOM 0 HE1 TYR A 44 -10.098 0.671 -10.891 1.00 2.55 H new ATOM 0 HE2 TYR A 44 -9.701 -3.350 -9.535 1.00 2.41 H new ATOM 0 HH TYR A 44 -10.820 -2.792 -11.357 1.00 3.45 H new ATOM 643 N ARG A 45 -10.183 0.309 -4.427 1.00 0.61 N ATOM 644 CA ARG A 45 -11.135 -0.524 -3.722 1.00 0.65 C ATOM 645 C ARG A 45 -10.697 -0.848 -2.308 1.00 0.50 C ATOM 646 O ARG A 45 -9.564 -0.586 -1.887 1.00 0.54 O ATOM 647 CB ARG A 45 -11.331 -1.820 -4.497 1.00 0.85 C ATOM 648 CG ARG A 45 -12.255 -1.716 -5.712 1.00 1.09 C ATOM 649 CD ARG A 45 -11.801 -0.656 -6.708 1.00 1.31 C ATOM 650 NE ARG A 45 -12.558 0.590 -6.569 1.00 2.04 N ATOM 651 CZ ARG A 45 -13.189 1.192 -7.575 1.00 2.68 C ATOM 652 NH1 ARG A 45 -13.251 0.609 -8.765 1.00 2.74 N1+ ATOM 653 NH2 ARG A 45 -13.795 2.356 -7.380 1.00 3.65 N ATOM 0 H ARG A 45 -10.434 1.297 -4.460 1.00 0.61 H new ATOM 0 HA ARG A 45 -12.068 0.035 -3.651 1.00 0.65 H new ATOM 0 HB2 ARG A 45 -10.357 -2.177 -4.831 1.00 0.85 H new ATOM 0 HB3 ARG A 45 -11.731 -2.574 -3.819 1.00 0.85 H new ATOM 0 HG2 ARG A 45 -12.300 -2.683 -6.213 1.00 1.09 H new ATOM 0 HG3 ARG A 45 -13.265 -1.484 -5.376 1.00 1.09 H new ATOM 0 HD2 ARG A 45 -10.740 -0.453 -6.563 1.00 1.31 H new ATOM 0 HD3 ARG A 45 -11.916 -1.039 -7.722 1.00 1.31 H new ATOM 0 HE ARG A 45 -12.605 1.022 -5.646 1.00 2.04 H new ATOM 0 HH11 ARG A 45 -12.815 -0.302 -8.910 1.00 2.74 H new ATOM 0 HH12 ARG A 45 -13.735 1.071 -9.535 1.00 2.74 H new ATOM 0 HH21 ARG A 45 -13.778 2.792 -6.458 1.00 3.65 H new ATOM 0 HH22 ARG A 45 -14.278 2.815 -8.152 1.00 3.65 H new ATOM 667 N ASP A 46 -11.618 -1.474 -1.605 1.00 0.47 N ATOM 668 CA ASP A 46 -11.444 -1.832 -0.211 1.00 0.48 C ATOM 669 C ASP A 46 -10.934 -3.257 -0.120 1.00 0.47 C ATOM 670 O ASP A 46 -11.358 -4.020 0.749 1.00 0.53 O ATOM 671 CB ASP A 46 -12.775 -1.737 0.543 1.00 0.61 C ATOM 672 CG ASP A 46 -13.445 -0.381 0.450 1.00 1.32 C ATOM 673 OD1 ASP A 46 -14.024 -0.074 -0.612 1.00 1.89 O1- ATOM 674 OD2 ASP A 46 -13.369 0.393 1.426 1.00 2.02 O ATOM 0 H ASP A 46 -12.521 -1.752 -1.990 1.00 0.47 H new ATOM 0 HA ASP A 46 -10.730 -1.141 0.237 1.00 0.48 H new ATOM 0 HB2 ASP A 46 -13.456 -2.494 0.153 1.00 0.61 H new ATOM 0 HB3 ASP A 46 -12.603 -1.974 1.593 1.00 0.61 H new ATOM 679 N LEU A 47 -10.026 -3.608 -1.028 1.00 0.54 N ATOM 680 CA LEU A 47 -9.522 -4.980 -1.172 1.00 0.65 C ATOM 681 C LEU A 47 -8.989 -5.563 0.142 1.00 0.71 C ATOM 682 O LEU A 47 -8.815 -6.767 0.265 1.00 0.97 O ATOM 683 CB LEU A 47 -8.419 -5.019 -2.235 1.00 0.78 C ATOM 684 CG LEU A 47 -8.847 -4.581 -3.637 1.00 1.11 C ATOM 685 CD1 LEU A 47 -7.671 -4.642 -4.599 1.00 1.65 C ATOM 686 CD2 LEU A 47 -9.991 -5.446 -4.148 1.00 1.80 C ATOM 0 H LEU A 47 -9.615 -2.949 -1.689 1.00 0.54 H new ATOM 0 HA LEU A 47 -10.367 -5.597 -1.477 1.00 0.65 H new ATOM 0 HB2 LEU A 47 -7.599 -4.381 -1.907 1.00 0.78 H new ATOM 0 HB3 LEU A 47 -8.029 -6.035 -2.293 1.00 0.78 H new ATOM 0 HG LEU A 47 -9.195 -3.550 -3.577 1.00 1.11 H new ATOM 0 HD11 LEU A 47 -7.995 -4.327 -5.591 1.00 1.65 H new ATOM 0 HD12 LEU A 47 -6.880 -3.980 -4.249 1.00 1.65 H new ATOM 0 HD13 LEU A 47 -7.294 -5.663 -4.648 1.00 1.65 H new ATOM 0 HD21 LEU A 47 -10.279 -5.116 -5.146 1.00 1.80 H new ATOM 0 HD22 LEU A 47 -9.670 -6.487 -4.188 1.00 1.80 H new ATOM 0 HD23 LEU A 47 -10.844 -5.355 -3.476 1.00 1.80 H new ATOM 698 N LYS A 48 -8.742 -4.713 1.118 1.00 0.61 N ATOM 699 CA LYS A 48 -8.204 -5.170 2.390 1.00 0.74 C ATOM 700 C LYS A 48 -9.294 -5.421 3.415 1.00 0.78 C ATOM 701 O LYS A 48 -9.389 -6.509 3.968 1.00 0.96 O ATOM 702 CB LYS A 48 -7.173 -4.189 2.921 1.00 0.76 C ATOM 703 CG LYS A 48 -7.606 -2.740 2.904 1.00 0.70 C ATOM 704 CD LYS A 48 -6.395 -1.811 2.892 1.00 0.89 C ATOM 705 CE LYS A 48 -5.650 -1.762 1.552 1.00 0.88 C ATOM 706 NZ LYS A 48 -5.244 -3.120 1.082 1.00 1.99 N1+ ATOM 0 H LYS A 48 -8.903 -3.707 1.059 1.00 0.61 H new ATOM 0 HA LYS A 48 -7.712 -6.125 2.209 1.00 0.74 H new ATOM 0 HB2 LYS A 48 -6.922 -4.466 3.945 1.00 0.76 H new ATOM 0 HB3 LYS A 48 -6.261 -4.288 2.332 1.00 0.76 H new ATOM 0 HG2 LYS A 48 -8.223 -2.551 2.026 1.00 0.70 H new ATOM 0 HG3 LYS A 48 -8.222 -2.530 3.778 1.00 0.70 H new ATOM 0 HD2 LYS A 48 -6.722 -0.804 3.150 1.00 0.89 H new ATOM 0 HD3 LYS A 48 -5.700 -2.129 3.669 1.00 0.89 H new ATOM 0 HE2 LYS A 48 -6.287 -1.295 0.801 1.00 0.88 H new ATOM 0 HE3 LYS A 48 -4.764 -1.135 1.653 1.00 0.88 H new ATOM 0 HZ1 LYS A 48 -4.537 -3.028 0.324 1.00 1.99 H new ATOM 0 HZ2 LYS A 48 -4.834 -3.654 1.875 1.00 1.99 H new ATOM 0 HZ3 LYS A 48 -6.077 -3.625 0.719 1.00 1.99 H new ATOM 720 N TRP A 49 -10.118 -4.425 3.671 1.00 0.68 N ATOM 721 CA TRP A 49 -11.139 -4.566 4.705 1.00 0.79 C ATOM 722 C TRP A 49 -12.497 -4.994 4.153 1.00 0.77 C ATOM 723 O TRP A 49 -13.073 -5.981 4.605 1.00 0.93 O ATOM 724 CB TRP A 49 -11.288 -3.272 5.496 1.00 0.87 C ATOM 725 CG TRP A 49 -12.255 -3.382 6.630 1.00 1.56 C ATOM 726 CD1 TRP A 49 -12.121 -4.161 7.742 1.00 2.49 C ATOM 727 CD2 TRP A 49 -13.502 -2.692 6.769 1.00 2.15 C ATOM 728 NE1 TRP A 49 -13.212 -4.009 8.557 1.00 3.08 N ATOM 729 CE2 TRP A 49 -14.074 -3.111 7.983 1.00 2.86 C ATOM 730 CE3 TRP A 49 -14.192 -1.767 5.982 1.00 2.83 C ATOM 731 CZ2 TRP A 49 -15.301 -2.635 8.431 1.00 3.65 C ATOM 732 CZ3 TRP A 49 -15.411 -1.293 6.430 1.00 3.81 C ATOM 733 CH2 TRP A 49 -15.955 -1.727 7.642 1.00 4.04 C ATOM 0 H TRP A 49 -10.108 -3.525 3.192 1.00 0.68 H new ATOM 0 HA TRP A 49 -10.795 -5.363 5.364 1.00 0.79 H new ATOM 0 HB2 TRP A 49 -10.313 -2.978 5.886 1.00 0.87 H new ATOM 0 HB3 TRP A 49 -11.615 -2.479 4.824 1.00 0.87 H new ATOM 0 HD1 TRP A 49 -11.278 -4.804 7.950 1.00 2.49 H new ATOM 0 HE1 TRP A 49 -13.359 -4.486 9.446 1.00 3.08 H new ATOM 0 HE3 TRP A 49 -13.781 -1.429 5.042 1.00 2.83 H new ATOM 0 HZ2 TRP A 49 -15.723 -2.969 9.367 1.00 3.65 H new ATOM 0 HZ3 TRP A 49 -15.953 -0.574 5.833 1.00 3.81 H new ATOM 0 HH2 TRP A 49 -16.910 -1.338 7.963 1.00 4.04 H new ATOM 744 N TRP A 50 -13.013 -4.263 3.183 1.00 0.65 N ATOM 745 CA TRP A 50 -14.414 -4.426 2.804 1.00 0.74 C ATOM 746 C TRP A 50 -14.599 -5.379 1.627 1.00 0.74 C ATOM 747 O TRP A 50 -15.448 -6.265 1.677 1.00 0.95 O ATOM 748 CB TRP A 50 -15.042 -3.064 2.496 1.00 0.78 C ATOM 749 CG TRP A 50 -16.487 -3.139 2.103 1.00 1.19 C ATOM 750 CD1 TRP A 50 -16.988 -3.272 0.840 1.00 2.04 C ATOM 751 CD2 TRP A 50 -17.618 -3.078 2.978 1.00 1.52 C ATOM 752 NE1 TRP A 50 -18.359 -3.306 0.877 1.00 2.43 N ATOM 753 CE2 TRP A 50 -18.771 -3.185 2.176 1.00 2.06 C ATOM 754 CE3 TRP A 50 -17.773 -2.945 4.360 1.00 2.11 C ATOM 755 CZ2 TRP A 50 -20.055 -3.164 2.708 1.00 2.58 C ATOM 756 CZ3 TRP A 50 -19.050 -2.925 4.889 1.00 2.81 C ATOM 757 CH2 TRP A 50 -20.177 -3.035 4.063 1.00 2.86 C ATOM 0 H TRP A 50 -12.499 -3.562 2.649 1.00 0.65 H new ATOM 0 HA TRP A 50 -14.925 -4.876 3.655 1.00 0.74 H new ATOM 0 HB2 TRP A 50 -14.946 -2.424 3.373 1.00 0.78 H new ATOM 0 HB3 TRP A 50 -14.480 -2.589 1.692 1.00 0.78 H new ATOM 0 HD1 TRP A 50 -16.392 -3.340 -0.058 1.00 2.04 H new ATOM 0 HE1 TRP A 50 -18.972 -3.405 0.068 1.00 2.43 H new ATOM 0 HE3 TRP A 50 -16.910 -2.859 5.004 1.00 2.11 H new ATOM 0 HZ2 TRP A 50 -20.925 -3.247 2.073 1.00 2.58 H new ATOM 0 HZ3 TRP A 50 -19.181 -2.823 5.956 1.00 2.81 H new ATOM 0 HH2 TRP A 50 -21.162 -3.017 4.506 1.00 2.86 H new ATOM 768 N GLU A 51 -13.806 -5.212 0.578 1.00 0.59 N ATOM 769 CA GLU A 51 -14.040 -5.929 -0.668 1.00 0.67 C ATOM 770 C GLU A 51 -13.673 -7.398 -0.549 1.00 0.78 C ATOM 771 O GLU A 51 -14.414 -8.270 -0.999 1.00 0.93 O ATOM 772 CB GLU A 51 -13.264 -5.275 -1.817 1.00 0.66 C ATOM 773 CG GLU A 51 -13.847 -3.947 -2.245 1.00 0.69 C ATOM 774 CD GLU A 51 -15.269 -4.074 -2.750 1.00 0.89 C ATOM 775 OE1 GLU A 51 -15.477 -4.706 -3.805 1.00 1.26 O ATOM 776 OE2 GLU A 51 -16.185 -3.544 -2.098 1.00 1.35 O1- ATOM 0 H GLU A 51 -12.998 -4.589 0.564 1.00 0.59 H new ATOM 0 HA GLU A 51 -15.107 -5.872 -0.884 1.00 0.67 H new ATOM 0 HB2 GLU A 51 -12.228 -5.129 -1.511 1.00 0.66 H new ATOM 0 HB3 GLU A 51 -13.252 -5.952 -2.671 1.00 0.66 H new ATOM 0 HG2 GLU A 51 -13.824 -3.255 -1.403 1.00 0.69 H new ATOM 0 HG3 GLU A 51 -13.224 -3.516 -3.028 1.00 0.69 H new ATOM 783 N LEU A 52 -12.541 -7.673 0.066 1.00 0.77 N ATOM 784 CA LEU A 52 -12.069 -9.041 0.195 1.00 0.94 C ATOM 785 C LEU A 52 -12.054 -9.474 1.648 1.00 1.07 C ATOM 786 O LEU A 52 -12.468 -10.589 1.975 1.00 1.21 O ATOM 787 CB LEU A 52 -10.671 -9.153 -0.395 1.00 0.99 C ATOM 788 CG LEU A 52 -10.517 -8.554 -1.790 1.00 0.96 C ATOM 789 CD1 LEU A 52 -9.081 -8.695 -2.274 1.00 1.11 C ATOM 790 CD2 LEU A 52 -11.478 -9.216 -2.771 1.00 1.06 C ATOM 0 H LEU A 52 -11.930 -6.971 0.484 1.00 0.77 H new ATOM 0 HA LEU A 52 -12.749 -9.697 -0.348 1.00 0.94 H new ATOM 0 HB2 LEU A 52 -9.968 -8.661 0.277 1.00 0.99 H new ATOM 0 HB3 LEU A 52 -10.391 -10.206 -0.434 1.00 0.99 H new ATOM 0 HG LEU A 52 -10.762 -7.493 -1.735 1.00 0.96 H new ATOM 0 HD11 LEU A 52 -8.989 -8.263 -3.270 1.00 1.11 H new ATOM 0 HD12 LEU A 52 -8.413 -8.173 -1.589 1.00 1.11 H new ATOM 0 HD13 LEU A 52 -8.811 -9.750 -2.310 1.00 1.11 H new ATOM 0 HD21 LEU A 52 -11.351 -8.774 -3.759 1.00 1.06 H new ATOM 0 HD22 LEU A 52 -11.267 -10.284 -2.822 1.00 1.06 H new ATOM 0 HD23 LEU A 52 -12.504 -9.064 -2.434 1.00 1.06 H new ATOM 802 N ARG A 53 -11.601 -8.565 2.499 1.00 1.07 N ATOM 803 CA ARG A 53 -11.409 -8.827 3.930 1.00 1.33 C ATOM 804 C ARG A 53 -10.330 -9.896 4.139 1.00 1.96 C ATOM 805 O ARG A 53 -10.635 -11.099 4.000 1.00 2.76 O ATOM 806 CB ARG A 53 -12.724 -9.250 4.610 1.00 1.61 C ATOM 807 CG ARG A 53 -12.856 -8.765 6.052 1.00 2.11 C ATOM 808 CD ARG A 53 -11.665 -9.180 6.902 1.00 2.68 C ATOM 809 NE ARG A 53 -11.680 -8.569 8.230 1.00 3.40 N ATOM 810 CZ ARG A 53 -10.719 -7.765 8.687 1.00 4.25 C ATOM 811 NH1 ARG A 53 -9.727 -7.395 7.889 1.00 4.59 N1+ ATOM 812 NH2 ARG A 53 -10.753 -7.328 9.941 1.00 5.09 N ATOM 813 OXT ARG A 53 -9.185 -9.526 4.464 1.00 2.40 O ATOM 0 H ARG A 53 -11.353 -7.616 2.220 1.00 1.07 H new ATOM 0 HA ARG A 53 -11.080 -7.898 4.395 1.00 1.33 H new ATOM 0 HB2 ARG A 53 -13.562 -8.866 4.029 1.00 1.61 H new ATOM 0 HB3 ARG A 53 -12.797 -10.337 4.594 1.00 1.61 H new ATOM 0 HG2 ARG A 53 -12.949 -7.679 6.063 1.00 2.11 H new ATOM 0 HG3 ARG A 53 -13.771 -9.167 6.488 1.00 2.11 H new ATOM 0 HD2 ARG A 53 -11.658 -10.265 7.006 1.00 2.68 H new ATOM 0 HD3 ARG A 53 -10.744 -8.903 6.389 1.00 2.68 H new ATOM 0 HE ARG A 53 -12.471 -8.769 8.842 1.00 3.40 H new ATOM 0 HH11 ARG A 53 -9.698 -7.725 6.924 1.00 4.59 H new ATOM 0 HH12 ARG A 53 -8.993 -6.780 8.240 1.00 4.59 H new ATOM 0 HH21 ARG A 53 -11.516 -7.607 10.558 1.00 5.09 H new ATOM 0 HH22 ARG A 53 -10.016 -6.713 10.287 1.00 5.09 H new