USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 381 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 16 GLN : amide:sc= -3.11! K(o=-1.8!,f=-0.063) USER MOD Set 1.2: A 24 THR OG1 : rot 82:sc= 1.27 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -148:sc= 1.27 USER MOD Single : A 18 LYS NZ :NH3+ 169:sc=-0.000692 (180deg=-0.0978) USER MOD Single : A 19 SER OG : rot -86:sc= 1.28 USER MOD Single : A 25 MET CE :methyl 144:sc= -0.105 (180deg=-0.703) USER MOD Single : A 26 LYS NZ :NH3+ -165:sc= 1.3 (180deg=1.04) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -5.32! C(o=-5.3!,f=-4.5!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.929! X(o=-0.93!,f=-0.76) USER MOD Single : A 39 LYS NZ :NH3+ -166:sc= 1.12 (180deg=0.829) USER MOD Single : A 43 LYS NZ :NH3+ -165:sc= -1.28 (180deg=-1.5) USER MOD Single : A 47 ASN : amide:sc= -1.53 K(o=-1.5,f=-6.5!) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0258) USER MOD Single : A 60 LYS NZ :NH3+ -138:sc= 1.29 (180deg=-0.409) USER MOD ----------------------------------------------------------------- ATOM 94 N LEU A 8 -9.081 1.805 -1.042 1.00 0.38 N ATOM 95 CA LEU A 8 -8.051 2.127 -2.035 1.00 0.31 C ATOM 96 C LEU A 8 -7.059 3.169 -1.508 1.00 0.29 C ATOM 97 O LEU A 8 -7.438 4.207 -0.961 1.00 0.42 O ATOM 98 CB LEU A 8 -8.688 2.615 -3.341 1.00 0.33 C ATOM 99 CG LEU A 8 -9.483 1.559 -4.117 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.266 2.206 -5.247 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.557 0.483 -4.665 1.00 0.65 C ATOM 0 HA LEU A 8 -7.497 1.210 -2.234 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.351 3.450 -3.113 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -7.900 3.001 -3.988 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.187 1.090 -3.430 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.824 1.441 -5.787 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -10.960 2.939 -4.836 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.576 2.702 -5.930 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.142 -0.256 -5.212 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.828 0.938 -5.336 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -8.037 -0.004 -3.840 1.00 0.65 H new ATOM 112 N VAL A 9 -5.779 2.899 -1.662 1.00 0.16 N ATOM 113 CA VAL A 9 -4.778 3.845 -1.216 1.00 0.14 C ATOM 114 C VAL A 9 -3.951 4.358 -2.379 1.00 0.12 C ATOM 115 O VAL A 9 -3.586 3.610 -3.287 1.00 0.15 O ATOM 116 CB VAL A 9 -3.853 3.271 -0.127 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.560 3.256 1.218 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.373 1.877 -0.501 1.00 0.15 C ATOM 0 H VAL A 9 -5.412 2.047 -2.085 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.327 4.676 -0.772 1.00 0.14 H new ATOM 0 HB VAL A 9 -2.978 3.916 -0.048 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -3.892 2.847 1.976 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.841 4.273 1.493 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.455 2.637 1.152 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.721 1.494 0.284 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.231 1.215 -0.615 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.822 1.922 -1.440 1.00 0.15 H new ATOM 128 N LEU A 10 -3.678 5.642 -2.339 1.00 0.11 N ATOM 129 CA LEU A 10 -2.903 6.299 -3.362 1.00 0.10 C ATOM 130 C LEU A 10 -1.446 6.398 -2.921 1.00 0.08 C ATOM 131 O LEU A 10 -1.151 6.972 -1.872 1.00 0.10 O ATOM 132 CB LEU A 10 -3.500 7.687 -3.632 1.00 0.12 C ATOM 133 CG LEU A 10 -2.519 8.751 -4.111 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.215 8.567 -5.587 1.00 0.16 C ATOM 135 CD2 LEU A 10 -3.062 10.144 -3.830 1.00 0.17 C ATOM 0 H LEU A 10 -3.990 6.262 -1.591 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.935 5.722 -4.286 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.287 7.584 -4.379 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.973 8.042 -2.717 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.586 8.638 -3.559 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.513 9.335 -5.912 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.776 7.582 -5.748 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.137 8.651 -6.162 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.348 10.890 -4.179 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -4.010 10.277 -4.352 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.218 10.264 -2.758 1.00 0.17 H new ATOM 146 N ALA A 11 -0.550 5.803 -3.700 1.00 0.07 N ATOM 147 CA ALA A 11 0.873 5.862 -3.412 1.00 0.08 C ATOM 148 C ALA A 11 1.394 7.288 -3.571 1.00 0.08 C ATOM 149 O ALA A 11 1.272 7.888 -4.641 1.00 0.10 O ATOM 150 CB ALA A 11 1.630 4.901 -4.318 1.00 0.10 C ATOM 0 H ALA A 11 -0.788 5.273 -4.538 1.00 0.07 H new ATOM 0 HA ALA A 11 1.035 5.560 -2.377 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.696 4.953 -4.094 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.273 3.885 -4.150 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.464 5.176 -5.360 1.00 0.10 H new ATOM 156 N LEU A 12 1.956 7.836 -2.503 1.00 0.11 N ATOM 157 CA LEU A 12 2.453 9.206 -2.524 1.00 0.11 C ATOM 158 C LEU A 12 3.896 9.256 -2.973 1.00 0.11 C ATOM 159 O LEU A 12 4.303 10.165 -3.695 1.00 0.11 O ATOM 160 CB LEU A 12 2.353 9.839 -1.139 1.00 0.15 C ATOM 161 CG LEU A 12 0.953 9.843 -0.525 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.997 10.408 0.881 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.012 10.644 -1.390 1.00 0.15 C ATOM 0 H LEU A 12 2.079 7.355 -1.612 1.00 0.11 H new ATOM 0 HA LEU A 12 1.835 9.761 -3.229 1.00 0.11 H new ATOM 0 HB2 LEU A 12 3.026 9.309 -0.465 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.708 10.868 -1.201 1.00 0.15 H new ATOM 0 HG LEU A 12 0.595 8.814 -0.477 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.007 10.405 1.306 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.654 9.796 1.499 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.375 11.430 0.851 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.002 10.634 -0.935 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.340 11.672 -1.471 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.065 10.199 -2.384 1.00 0.15 H new ATOM 174 N TYR A 13 4.673 8.280 -2.542 1.00 0.14 N ATOM 175 CA TYR A 13 6.100 8.294 -2.787 1.00 0.13 C ATOM 176 C TYR A 13 6.541 6.974 -3.403 1.00 0.15 C ATOM 177 O TYR A 13 5.942 5.933 -3.129 1.00 0.21 O ATOM 178 CB TYR A 13 6.861 8.533 -1.477 1.00 0.15 C ATOM 179 CG TYR A 13 6.229 9.563 -0.555 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.937 10.849 -0.992 1.00 0.20 C ATOM 181 CD2 TYR A 13 5.929 9.239 0.759 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.369 11.780 -0.143 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.363 10.162 1.615 1.00 0.25 C ATOM 184 CZ TYR A 13 5.083 11.431 1.159 1.00 0.24 C ATOM 185 OH TYR A 13 4.522 12.356 2.011 1.00 0.28 O ATOM 0 H TYR A 13 4.339 7.469 -2.021 1.00 0.14 H new ATOM 0 HA TYR A 13 6.324 9.104 -3.482 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.942 7.587 -0.942 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.876 8.852 -1.715 1.00 0.15 H new ATOM 0 HD1 TYR A 13 6.158 11.126 -2.012 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.143 8.244 1.120 1.00 0.21 H new ATOM 0 HE1 TYR A 13 5.150 12.776 -0.498 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.141 9.891 2.637 1.00 0.25 H new ATOM 0 HH TYR A 13 4.383 11.948 2.891 1.00 0.28 H new ATOM 194 N ASP A 14 7.568 7.019 -4.244 1.00 0.15 N ATOM 195 CA ASP A 14 8.160 5.798 -4.792 1.00 0.17 C ATOM 196 C ASP A 14 8.783 4.972 -3.683 1.00 0.15 C ATOM 197 O ASP A 14 9.607 5.463 -2.907 1.00 0.27 O ATOM 198 CB ASP A 14 9.208 6.113 -5.863 1.00 0.24 C ATOM 199 CG ASP A 14 10.094 4.930 -6.200 1.00 0.78 C ATOM 200 OD1 ASP A 14 9.563 3.856 -6.554 1.00 1.47 O ATOM 201 OD2 ASP A 14 11.333 5.072 -6.141 1.00 0.97 O ATOM 0 H ASP A 14 8.008 7.882 -4.562 1.00 0.15 H new ATOM 0 HA ASP A 14 7.361 5.225 -5.262 1.00 0.17 H new ATOM 0 HB2 ASP A 14 8.703 6.449 -6.768 1.00 0.24 H new ATOM 0 HB3 ASP A 14 9.831 6.939 -5.520 1.00 0.24 H new ATOM 205 N TYR A 15 8.396 3.713 -3.624 1.00 0.10 N ATOM 206 CA TYR A 15 8.807 2.846 -2.532 1.00 0.10 C ATOM 207 C TYR A 15 9.453 1.575 -3.051 1.00 0.11 C ATOM 208 O TYR A 15 8.853 0.826 -3.826 1.00 0.18 O ATOM 209 CB TYR A 15 7.609 2.490 -1.647 1.00 0.10 C ATOM 210 CG TYR A 15 7.992 1.729 -0.396 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.720 2.334 0.622 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.621 0.402 -0.235 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.067 1.636 1.760 1.00 0.19 C ATOM 214 CE2 TYR A 15 7.964 -0.299 0.898 1.00 0.17 C ATOM 215 CZ TYR A 15 8.701 0.347 1.907 1.00 0.19 C ATOM 216 OH TYR A 15 9.036 -0.384 3.019 1.00 0.22 O ATOM 0 H TYR A 15 7.798 3.266 -4.318 1.00 0.10 H new ATOM 0 HA TYR A 15 9.542 3.391 -1.939 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.092 3.406 -1.362 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.904 1.893 -2.225 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.019 3.367 0.520 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.054 -0.089 -1.012 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.635 2.125 2.538 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.671 -1.332 1.011 1.00 0.17 H new ATOM 0 HH TYR A 15 9.153 -1.324 2.769 1.00 0.22 H new ATOM 225 N GLN A 16 10.684 1.343 -2.631 1.00 0.17 N ATOM 226 CA GLN A 16 11.371 0.109 -2.946 1.00 0.19 C ATOM 227 C GLN A 16 11.373 -0.803 -1.727 1.00 0.19 C ATOM 228 O GLN A 16 11.980 -0.487 -0.704 1.00 0.24 O ATOM 229 CB GLN A 16 12.803 0.396 -3.412 1.00 0.25 C ATOM 230 CG GLN A 16 13.587 -0.842 -3.828 1.00 0.78 C ATOM 231 CD GLN A 16 12.822 -1.731 -4.791 1.00 0.50 C ATOM 232 OE1 GLN A 16 12.882 -1.556 -6.009 1.00 0.50 O ATOM 233 NE2 GLN A 16 12.104 -2.700 -4.247 1.00 0.45 N ATOM 0 H GLN A 16 11.228 1.998 -2.069 1.00 0.17 H new ATOM 0 HA GLN A 16 10.847 -0.393 -3.759 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.767 1.088 -4.253 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.340 0.899 -2.608 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.523 -0.533 -4.293 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.846 -1.417 -2.939 1.00 0.78 H new ATOM 0 HE21 GLN A 16 12.081 -2.810 -3.233 1.00 0.45 H new ATOM 0 HE22 GLN A 16 11.573 -3.337 -4.841 1.00 0.45 H new ATOM 240 N GLU A 17 10.649 -1.912 -1.841 1.00 0.19 N ATOM 241 CA GLU A 17 10.594 -2.925 -0.791 1.00 0.21 C ATOM 242 C GLU A 17 12.001 -3.363 -0.388 1.00 0.29 C ATOM 243 O GLU A 17 12.854 -3.603 -1.246 1.00 0.33 O ATOM 244 CB GLU A 17 9.785 -4.136 -1.278 1.00 0.20 C ATOM 245 CG GLU A 17 10.448 -4.901 -2.416 1.00 0.24 C ATOM 246 CD GLU A 17 9.533 -5.907 -3.085 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.593 -5.481 -3.794 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.778 -7.121 -2.952 1.00 0.48 O ATOM 0 H GLU A 17 10.085 -2.134 -2.661 1.00 0.19 H new ATOM 0 HA GLU A 17 10.106 -2.494 0.083 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.626 -4.815 -0.441 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.802 -3.797 -1.605 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.801 -4.190 -3.163 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.325 -5.420 -2.031 1.00 0.24 H new ATOM 253 N LYS A 18 12.255 -3.434 0.910 1.00 0.35 N ATOM 254 CA LYS A 18 13.556 -3.896 1.396 1.00 0.46 C ATOM 255 C LYS A 18 13.513 -5.397 1.687 1.00 0.44 C ATOM 256 O LYS A 18 14.550 -6.047 1.826 1.00 0.57 O ATOM 257 CB LYS A 18 14.010 -3.113 2.650 1.00 0.58 C ATOM 258 CG LYS A 18 13.750 -3.836 3.957 1.00 1.30 C ATOM 259 CD LYS A 18 13.856 -2.902 5.152 1.00 1.26 C ATOM 260 CE LYS A 18 13.644 -3.649 6.462 1.00 2.20 C ATOM 261 NZ LYS A 18 14.761 -4.586 6.757 1.00 3.04 N ATOM 0 H LYS A 18 11.590 -3.182 1.641 1.00 0.35 H new ATOM 0 HA LYS A 18 14.288 -3.709 0.610 1.00 0.46 H new ATOM 0 HB2 LYS A 18 15.077 -2.904 2.568 1.00 0.58 H new ATOM 0 HB3 LYS A 18 13.497 -2.151 2.671 1.00 0.58 H new ATOM 0 HG2 LYS A 18 12.756 -4.284 3.933 1.00 1.30 H new ATOM 0 HG3 LYS A 18 14.464 -4.652 4.069 1.00 1.30 H new ATOM 0 HD2 LYS A 18 14.836 -2.426 5.158 1.00 1.26 H new ATOM 0 HD3 LYS A 18 13.116 -2.107 5.061 1.00 1.26 H new ATOM 0 HE2 LYS A 18 13.548 -2.931 7.277 1.00 2.20 H new ATOM 0 HE3 LYS A 18 12.708 -4.205 6.415 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 14.675 -4.933 7.734 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 14.722 -5.391 6.099 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 15.669 -4.091 6.645 1.00 3.04 H new ATOM 271 N SER A 19 12.309 -5.941 1.763 1.00 0.39 N ATOM 272 CA SER A 19 12.116 -7.346 2.063 1.00 0.40 C ATOM 273 C SER A 19 10.938 -7.876 1.250 1.00 0.36 C ATOM 274 O SER A 19 10.050 -7.106 0.890 1.00 0.29 O ATOM 275 CB SER A 19 11.859 -7.511 3.569 1.00 0.42 C ATOM 276 OG SER A 19 10.639 -6.898 3.957 1.00 0.85 O ATOM 0 H SER A 19 11.443 -5.422 1.619 1.00 0.39 H new ATOM 0 HA SER A 19 13.007 -7.915 1.797 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.831 -8.571 3.821 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.683 -7.071 4.131 1.00 0.42 H new ATOM 0 HG SER A 19 10.795 -5.949 4.146 1.00 0.85 H new ATOM 281 N PRO A 20 10.918 -9.181 0.927 1.00 0.45 N ATOM 282 CA PRO A 20 9.806 -9.799 0.183 1.00 0.48 C ATOM 283 C PRO A 20 8.487 -9.820 0.970 1.00 0.42 C ATOM 284 O PRO A 20 7.499 -10.408 0.526 1.00 0.66 O ATOM 285 CB PRO A 20 10.296 -11.223 -0.088 1.00 0.62 C ATOM 286 CG PRO A 20 11.343 -11.476 0.942 1.00 0.63 C ATOM 287 CD PRO A 20 11.992 -10.148 1.215 1.00 0.56 C ATOM 0 HA PRO A 20 9.574 -9.235 -0.720 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.481 -11.942 -0.007 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.703 -11.315 -1.095 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.904 -11.889 1.850 1.00 0.63 H new ATOM 0 HG3 PRO A 20 12.074 -12.200 0.584 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.335 -10.072 2.247 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.861 -9.986 0.577 1.00 0.56 H new ATOM 292 N ALA A 21 8.481 -9.198 2.144 1.00 0.28 N ATOM 293 CA ALA A 21 7.257 -9.009 2.908 1.00 0.24 C ATOM 294 C ALA A 21 6.671 -7.639 2.595 1.00 0.20 C ATOM 295 O ALA A 21 5.507 -7.354 2.883 1.00 0.28 O ATOM 296 CB ALA A 21 7.525 -9.146 4.399 1.00 0.27 C ATOM 0 H ALA A 21 9.316 -8.815 2.588 1.00 0.28 H new ATOM 0 HA ALA A 21 6.540 -9.780 2.625 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.596 -9.001 4.950 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.919 -10.140 4.608 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.252 -8.395 4.709 1.00 0.27 H new ATOM 302 N GLU A 22 7.507 -6.798 2.005 1.00 0.13 N ATOM 303 CA GLU A 22 7.106 -5.488 1.528 1.00 0.13 C ATOM 304 C GLU A 22 6.757 -5.581 0.057 1.00 0.16 C ATOM 305 O GLU A 22 6.938 -6.630 -0.560 1.00 0.26 O ATOM 306 CB GLU A 22 8.253 -4.495 1.705 1.00 0.15 C ATOM 307 CG GLU A 22 8.537 -4.126 3.140 1.00 0.19 C ATOM 308 CD GLU A 22 9.953 -3.634 3.332 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.320 -2.601 2.733 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.708 -4.288 4.074 1.00 0.47 O ATOM 0 H GLU A 22 8.492 -7.010 1.844 1.00 0.13 H new ATOM 0 HA GLU A 22 6.242 -5.147 2.099 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.156 -4.918 1.265 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.022 -3.587 1.147 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.839 -3.353 3.460 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.366 -4.993 3.777 1.00 0.19 H new ATOM 315 N VAL A 23 6.257 -4.499 -0.512 1.00 0.15 N ATOM 316 CA VAL A 23 6.020 -4.468 -1.944 1.00 0.20 C ATOM 317 C VAL A 23 6.547 -3.170 -2.549 1.00 0.16 C ATOM 318 O VAL A 23 6.567 -2.123 -1.897 1.00 0.19 O ATOM 319 CB VAL A 23 4.525 -4.652 -2.314 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.851 -5.667 -1.423 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.773 -3.345 -2.275 1.00 0.96 C ATOM 0 H VAL A 23 6.011 -3.643 -0.015 1.00 0.15 H new ATOM 0 HA VAL A 23 6.563 -5.315 -2.363 1.00 0.20 H new ATOM 0 HB VAL A 23 4.502 -5.026 -3.337 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.805 -5.768 -1.713 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.351 -6.630 -1.526 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.910 -5.337 -0.386 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.730 -3.517 -2.540 1.00 0.96 H new ATOM 0 HG22 VAL A 23 3.827 -2.924 -1.271 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.218 -2.648 -2.985 1.00 0.96 H new ATOM 331 N THR A 24 7.012 -3.267 -3.779 1.00 0.17 N ATOM 332 CA THR A 24 7.466 -2.114 -4.534 1.00 0.16 C ATOM 333 C THR A 24 6.275 -1.386 -5.153 1.00 0.13 C ATOM 334 O THR A 24 5.403 -2.013 -5.756 1.00 0.16 O ATOM 335 CB THR A 24 8.442 -2.552 -5.642 1.00 0.23 C ATOM 336 OG1 THR A 24 9.491 -3.342 -5.070 1.00 0.29 O ATOM 337 CG2 THR A 24 9.043 -1.353 -6.362 1.00 0.24 C ATOM 0 H THR A 24 7.086 -4.150 -4.285 1.00 0.17 H new ATOM 0 HA THR A 24 7.983 -1.437 -3.854 1.00 0.16 H new ATOM 0 HB THR A 24 7.885 -3.140 -6.371 1.00 0.23 H new ATOM 0 HG1 THR A 24 9.181 -4.265 -4.957 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.727 -1.699 -7.137 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.246 -0.765 -6.817 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.587 -0.735 -5.648 1.00 0.24 H new ATOM 345 N MET A 25 6.233 -0.070 -4.991 1.00 0.12 N ATOM 346 CA MET A 25 5.139 0.724 -5.528 1.00 0.12 C ATOM 347 C MET A 25 5.659 2.053 -6.059 1.00 0.11 C ATOM 348 O MET A 25 6.653 2.589 -5.562 1.00 0.15 O ATOM 349 CB MET A 25 4.074 0.982 -4.453 1.00 0.12 C ATOM 350 CG MET A 25 4.487 2.023 -3.418 1.00 0.10 C ATOM 351 SD MET A 25 3.276 2.233 -2.100 1.00 0.14 S ATOM 352 CE MET A 25 4.062 3.514 -1.128 1.00 0.15 C ATOM 0 H MET A 25 6.942 0.468 -4.493 1.00 0.12 H new ATOM 0 HA MET A 25 4.686 0.163 -6.345 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.154 1.309 -4.937 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.850 0.045 -3.943 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.443 1.733 -2.982 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.642 2.980 -3.916 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.302 4.182 -0.724 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.618 3.059 -0.308 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.746 4.082 -1.759 1.00 0.15 H new ATOM 360 N LYS A 26 4.996 2.567 -7.079 1.00 0.14 N ATOM 361 CA LYS A 26 5.304 3.884 -7.610 1.00 0.18 C ATOM 362 C LYS A 26 4.189 4.857 -7.275 1.00 0.15 C ATOM 363 O LYS A 26 3.008 4.517 -7.350 1.00 0.17 O ATOM 364 CB LYS A 26 5.501 3.824 -9.126 1.00 0.29 C ATOM 365 CG LYS A 26 6.848 3.267 -9.553 1.00 1.03 C ATOM 366 CD LYS A 26 7.962 4.285 -9.360 1.00 0.91 C ATOM 367 CE LYS A 26 9.310 3.723 -9.779 1.00 1.19 C ATOM 368 NZ LYS A 26 9.738 2.604 -8.902 1.00 1.82 N ATOM 0 H LYS A 26 4.235 2.088 -7.560 1.00 0.14 H new ATOM 0 HA LYS A 26 6.231 4.229 -7.152 1.00 0.18 H new ATOM 0 HB2 LYS A 26 4.712 3.211 -9.561 1.00 0.29 H new ATOM 0 HB3 LYS A 26 5.388 4.827 -9.537 1.00 0.29 H new ATOM 0 HG2 LYS A 26 7.071 2.369 -8.976 1.00 1.03 H new ATOM 0 HG3 LYS A 26 6.804 2.970 -10.601 1.00 1.03 H new ATOM 0 HD2 LYS A 26 7.743 5.180 -9.942 1.00 0.91 H new ATOM 0 HD3 LYS A 26 8.002 4.588 -8.314 1.00 0.91 H new ATOM 0 HE2 LYS A 26 9.254 3.375 -10.811 1.00 1.19 H new ATOM 0 HE3 LYS A 26 10.059 4.515 -9.750 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 10.750 2.416 -9.048 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 9.574 2.860 -7.907 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 9.190 1.751 -9.135 1.00 1.82 H new ATOM 378 N LYS A 27 4.574 6.058 -6.883 1.00 0.16 N ATOM 379 CA LYS A 27 3.626 7.110 -6.564 1.00 0.14 C ATOM 380 C LYS A 27 2.700 7.389 -7.743 1.00 0.13 C ATOM 381 O LYS A 27 3.101 7.294 -8.902 1.00 0.15 O ATOM 382 CB LYS A 27 4.362 8.384 -6.143 1.00 0.17 C ATOM 383 CG LYS A 27 4.785 9.294 -7.284 1.00 0.20 C ATOM 384 CD LYS A 27 5.896 8.691 -8.133 1.00 0.36 C ATOM 385 CE LYS A 27 6.284 9.619 -9.267 1.00 0.94 C ATOM 386 NZ LYS A 27 7.386 9.063 -10.092 1.00 1.04 N ATOM 0 H LYS A 27 5.551 6.331 -6.777 1.00 0.16 H new ATOM 0 HA LYS A 27 3.013 6.772 -5.729 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.720 8.949 -5.468 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.249 8.101 -5.577 1.00 0.17 H new ATOM 0 HG2 LYS A 27 3.922 9.503 -7.916 1.00 0.20 H new ATOM 0 HG3 LYS A 27 5.121 10.248 -6.878 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.767 8.491 -7.509 1.00 0.36 H new ATOM 0 HD3 LYS A 27 5.569 7.734 -8.539 1.00 0.36 H new ATOM 0 HE2 LYS A 27 5.415 9.801 -9.899 1.00 0.94 H new ATOM 0 HE3 LYS A 27 6.588 10.583 -8.858 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 7.619 9.730 -10.855 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.225 8.913 -9.495 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 7.088 8.156 -10.504 1.00 1.04 H new ATOM 396 N GLY A 28 1.462 7.714 -7.433 1.00 0.13 N ATOM 397 CA GLY A 28 0.480 7.963 -8.467 1.00 0.15 C ATOM 398 C GLY A 28 -0.307 6.718 -8.825 1.00 0.14 C ATOM 399 O GLY A 28 -1.325 6.791 -9.518 1.00 0.21 O ATOM 0 H GLY A 28 1.114 7.811 -6.479 1.00 0.13 H new ATOM 0 HA2 GLY A 28 -0.207 8.741 -8.133 1.00 0.15 H new ATOM 0 HA3 GLY A 28 0.982 8.342 -9.358 1.00 0.15 H new ATOM 403 N ASP A 29 0.167 5.565 -8.372 1.00 0.13 N ATOM 404 CA ASP A 29 -0.543 4.316 -8.597 1.00 0.14 C ATOM 405 C ASP A 29 -1.539 4.078 -7.474 1.00 0.13 C ATOM 406 O ASP A 29 -1.290 4.443 -6.320 1.00 0.20 O ATOM 407 CB ASP A 29 0.428 3.137 -8.708 1.00 0.18 C ATOM 408 CG ASP A 29 1.211 3.138 -10.011 1.00 0.52 C ATOM 409 OD1 ASP A 29 0.589 3.160 -11.092 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.459 3.137 -9.962 1.00 0.87 O ATOM 0 H ASP A 29 1.037 5.470 -7.848 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.080 4.394 -9.542 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.125 3.167 -7.871 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.130 2.204 -8.626 1.00 0.18 H new ATOM 414 N ILE A 30 -2.673 3.488 -7.817 1.00 0.11 N ATOM 415 CA ILE A 30 -3.727 3.239 -6.845 1.00 0.11 C ATOM 416 C ILE A 30 -3.700 1.780 -6.416 1.00 0.11 C ATOM 417 O ILE A 30 -3.988 0.882 -7.212 1.00 0.18 O ATOM 418 CB ILE A 30 -5.122 3.575 -7.416 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.116 4.955 -8.086 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.178 3.513 -6.318 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.655 6.075 -7.183 1.00 0.30 C ATOM 0 H ILE A 30 -2.888 3.172 -8.763 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.544 3.887 -5.987 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.371 2.831 -8.173 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.469 4.919 -8.962 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.122 5.179 -8.441 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.155 3.753 -6.739 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.202 2.510 -5.893 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -5.933 4.232 -5.537 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.679 7.017 -7.731 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.316 6.141 -6.318 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.637 5.876 -6.848 1.00 0.30 H new ATOM 432 N LEU A 31 -3.358 1.549 -5.161 1.00 0.11 N ATOM 433 CA LEU A 31 -3.182 0.196 -4.660 1.00 0.11 C ATOM 434 C LEU A 31 -4.435 -0.253 -3.921 1.00 0.12 C ATOM 435 O LEU A 31 -5.239 0.571 -3.477 1.00 0.15 O ATOM 436 CB LEU A 31 -1.990 0.098 -3.700 1.00 0.12 C ATOM 437 CG LEU A 31 -0.825 1.065 -3.935 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.325 0.693 -3.024 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.358 1.058 -5.383 1.00 0.14 C ATOM 0 H LEU A 31 -3.196 2.281 -4.469 1.00 0.11 H new ATOM 0 HA LEU A 31 -2.995 -0.446 -5.521 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.359 0.252 -2.686 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.601 -0.919 -3.747 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.175 2.073 -3.710 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.156 1.379 -3.188 1.00 0.18 H new ATOM 0 HD12 LEU A 31 0.002 0.757 -1.985 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.647 -0.325 -3.242 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.469 1.758 -5.502 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.026 0.056 -5.653 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.181 1.355 -6.032 1.00 0.14 H new ATOM 450 N THR A 32 -4.588 -1.555 -3.778 1.00 0.14 N ATOM 451 CA THR A 32 -5.698 -2.110 -3.024 1.00 0.17 C ATOM 452 C THR A 32 -5.339 -2.194 -1.544 1.00 0.14 C ATOM 453 O THR A 32 -4.296 -2.740 -1.183 1.00 0.16 O ATOM 454 CB THR A 32 -6.084 -3.509 -3.547 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.489 -3.420 -4.921 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.209 -4.106 -2.714 1.00 0.28 C ATOM 0 H THR A 32 -3.957 -2.251 -4.175 1.00 0.14 H new ATOM 0 HA THR A 32 -6.554 -1.448 -3.152 1.00 0.17 H new ATOM 0 HB THR A 32 -5.213 -4.160 -3.467 1.00 0.25 H new ATOM 0 HG1 THR A 32 -6.731 -4.311 -5.249 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.464 -5.092 -3.101 1.00 0.28 H new ATOM 0 HG22 THR A 32 -6.886 -4.196 -1.677 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.084 -3.458 -2.766 1.00 0.28 H new ATOM 464 N LEU A 33 -6.194 -1.642 -0.690 1.00 0.14 N ATOM 465 CA LEU A 33 -5.942 -1.659 0.739 1.00 0.15 C ATOM 466 C LEU A 33 -6.396 -2.976 1.348 1.00 0.16 C ATOM 467 O LEU A 33 -7.519 -3.428 1.127 1.00 0.30 O ATOM 468 CB LEU A 33 -6.636 -0.498 1.451 1.00 0.21 C ATOM 469 CG LEU A 33 -5.720 0.370 2.316 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.529 1.131 3.347 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.645 -0.461 2.996 1.00 0.21 C ATOM 0 H LEU A 33 -7.062 -1.181 -0.964 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.866 -1.549 0.876 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.111 0.136 0.702 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.431 -0.900 2.080 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.224 1.085 1.659 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.862 1.743 3.954 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.251 1.773 2.842 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -7.057 0.425 3.988 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -4.013 0.188 3.602 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.114 -1.210 3.634 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -4.037 -0.958 2.240 1.00 0.21 H new ATOM 482 N LEU A 34 -5.507 -3.582 2.105 1.00 0.10 N ATOM 483 CA LEU A 34 -5.770 -4.853 2.751 1.00 0.11 C ATOM 484 C LEU A 34 -5.879 -4.674 4.263 1.00 0.13 C ATOM 485 O LEU A 34 -6.740 -5.261 4.915 1.00 0.23 O ATOM 486 CB LEU A 34 -4.641 -5.824 2.410 1.00 0.12 C ATOM 487 CG LEU A 34 -4.509 -6.166 0.923 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.218 -6.919 0.672 1.00 0.19 C ATOM 489 CD2 LEU A 34 -5.701 -6.986 0.450 1.00 0.17 C ATOM 0 H LEU A 34 -4.577 -3.207 2.291 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.718 -5.253 2.392 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.699 -5.398 2.754 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.796 -6.748 2.968 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.489 -5.235 0.356 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.136 -7.157 -0.389 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.372 -6.301 0.972 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.217 -7.842 1.252 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.586 -7.218 -0.609 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -5.754 -7.913 1.020 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.618 -6.415 0.599 1.00 0.17 H new ATOM 500 N ASN A 35 -5.003 -3.845 4.810 1.00 0.10 N ATOM 501 CA ASN A 35 -4.970 -3.593 6.247 1.00 0.13 C ATOM 502 C ASN A 35 -4.652 -2.134 6.531 1.00 0.15 C ATOM 503 O ASN A 35 -3.736 -1.568 5.935 1.00 0.16 O ATOM 504 CB ASN A 35 -3.932 -4.497 6.932 1.00 0.15 C ATOM 505 CG ASN A 35 -3.261 -3.843 8.130 1.00 0.18 C ATOM 506 OD1 ASN A 35 -3.721 -3.971 9.261 1.00 0.23 O ATOM 507 ND2 ASN A 35 -2.180 -3.113 7.884 1.00 0.18 N ATOM 0 H ASN A 35 -4.300 -3.331 4.278 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.957 -3.821 6.650 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.419 -5.417 7.255 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.169 -4.778 6.206 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -1.702 -2.635 8.648 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -1.827 -3.030 6.931 1.00 0.18 H new ATOM 513 N SER A 36 -5.410 -1.539 7.441 1.00 0.20 N ATOM 514 CA SER A 36 -5.163 -0.169 7.869 1.00 0.24 C ATOM 515 C SER A 36 -5.320 -0.038 9.380 1.00 0.31 C ATOM 516 O SER A 36 -5.365 1.066 9.918 1.00 0.41 O ATOM 517 CB SER A 36 -6.128 0.775 7.156 1.00 0.29 C ATOM 518 OG SER A 36 -7.454 0.276 7.209 1.00 0.74 O ATOM 0 H SER A 36 -6.204 -1.986 7.899 1.00 0.20 H new ATOM 0 HA SER A 36 -4.139 0.099 7.609 1.00 0.24 H new ATOM 0 HB2 SER A 36 -6.087 1.761 7.619 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.822 0.898 6.117 1.00 0.29 H new ATOM 0 HG SER A 36 -8.056 0.897 6.748 1.00 0.74 H new ATOM 523 N THR A 37 -5.391 -1.174 10.065 1.00 0.30 N ATOM 524 CA THR A 37 -5.613 -1.175 11.503 1.00 0.38 C ATOM 525 C THR A 37 -4.288 -1.016 12.253 1.00 0.38 C ATOM 526 O THR A 37 -4.265 -0.661 13.432 1.00 0.49 O ATOM 527 CB THR A 37 -6.350 -2.463 11.957 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.759 -2.356 13.327 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.472 -3.696 11.792 1.00 0.41 C ATOM 0 H THR A 37 -5.298 -2.101 9.649 1.00 0.30 H new ATOM 0 HA THR A 37 -6.250 -0.324 11.744 1.00 0.38 H new ATOM 0 HB THR A 37 -7.229 -2.572 11.321 1.00 0.43 H new ATOM 0 HG1 THR A 37 -7.223 -3.176 13.595 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.020 -4.579 12.120 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.196 -3.808 10.744 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.571 -3.584 12.395 1.00 0.41 H new ATOM 537 N ASN A 38 -3.186 -1.262 11.555 1.00 0.35 N ATOM 538 CA ASN A 38 -1.859 -1.082 12.130 1.00 0.36 C ATOM 539 C ASN A 38 -1.427 0.367 11.942 1.00 0.41 C ATOM 540 O ASN A 38 -1.573 0.921 10.855 1.00 0.61 O ATOM 541 CB ASN A 38 -0.857 -2.032 11.463 1.00 0.33 C ATOM 542 CG ASN A 38 0.494 -2.062 12.158 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.601 -1.777 13.352 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.530 -2.423 11.419 1.00 0.35 N ATOM 0 H ASN A 38 -3.185 -1.587 10.588 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.889 -1.314 13.195 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.274 -3.039 11.450 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.717 -1.732 10.425 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.460 -2.473 11.835 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.399 -2.651 10.434 1.00 0.35 H new ATOM 550 N LYS A 39 -0.914 0.982 12.996 1.00 0.39 N ATOM 551 CA LYS A 39 -0.592 2.409 12.961 1.00 0.49 C ATOM 552 C LYS A 39 0.713 2.679 12.208 1.00 0.43 C ATOM 553 O LYS A 39 1.016 3.824 11.877 1.00 0.51 O ATOM 554 CB LYS A 39 -0.496 2.972 14.389 1.00 0.64 C ATOM 555 CG LYS A 39 0.834 2.693 15.080 1.00 0.69 C ATOM 556 CD LYS A 39 0.833 3.152 16.526 1.00 0.97 C ATOM 557 CE LYS A 39 2.211 2.997 17.154 1.00 1.29 C ATOM 558 NZ LYS A 39 2.781 1.646 16.907 1.00 1.87 N ATOM 0 H LYS A 39 -0.711 0.523 13.884 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.398 2.911 12.427 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.656 4.050 14.355 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -1.301 2.549 14.990 1.00 0.64 H new ATOM 0 HG2 LYS A 39 1.046 1.625 15.039 1.00 0.69 H new ATOM 0 HG3 LYS A 39 1.635 3.198 14.540 1.00 0.69 H new ATOM 0 HD2 LYS A 39 0.522 4.195 16.579 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.105 2.573 17.094 1.00 0.97 H new ATOM 0 HE2 LYS A 39 2.882 3.754 16.749 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.143 3.172 18.228 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 3.596 1.493 17.535 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 2.057 0.924 17.096 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 3.090 1.575 15.916 1.00 1.87 H new ATOM 568 N ASP A 40 1.482 1.632 11.938 1.00 0.36 N ATOM 569 CA ASP A 40 2.794 1.802 11.326 1.00 0.39 C ATOM 570 C ASP A 40 2.810 1.252 9.905 1.00 0.31 C ATOM 571 O ASP A 40 2.962 1.995 8.932 1.00 0.36 O ATOM 572 CB ASP A 40 3.876 1.093 12.151 1.00 0.48 C ATOM 573 CG ASP A 40 3.925 1.545 13.598 1.00 1.00 C ATOM 574 OD1 ASP A 40 4.497 2.617 13.880 1.00 1.37 O ATOM 575 OD2 ASP A 40 3.399 0.817 14.468 1.00 1.92 O ATOM 0 H ASP A 40 1.223 0.664 12.131 1.00 0.36 H new ATOM 0 HA ASP A 40 3.004 2.871 11.298 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.699 0.018 12.120 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.848 1.270 11.690 1.00 0.48 H new ATOM 579 N TRP A 41 2.645 -0.059 9.796 1.00 0.25 N ATOM 580 CA TRP A 41 2.735 -0.741 8.515 1.00 0.20 C ATOM 581 C TRP A 41 1.361 -1.170 8.019 1.00 0.18 C ATOM 582 O TRP A 41 0.596 -1.809 8.742 1.00 0.25 O ATOM 583 CB TRP A 41 3.651 -1.964 8.628 1.00 0.23 C ATOM 584 CG TRP A 41 5.103 -1.613 8.750 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.785 -1.324 9.895 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.053 -1.518 7.681 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.098 -1.051 9.604 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.288 -1.165 8.253 1.00 0.25 C ATOM 589 CE3 TRP A 41 5.979 -1.698 6.297 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.439 -0.985 7.489 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.120 -1.519 5.540 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.335 -1.169 6.137 1.00 0.19 C ATOM 0 H TRP A 41 2.447 -0.674 10.585 1.00 0.25 H new ATOM 0 HA TRP A 41 3.155 -0.040 7.794 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.353 -2.552 9.496 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.510 -2.596 7.751 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.355 -1.312 10.886 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.816 -0.803 10.284 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.046 -1.972 5.828 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.378 -0.711 7.947 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.073 -1.652 4.469 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.210 -1.041 5.518 1.00 0.19 H new ATOM 602 N TRP A 42 1.057 -0.820 6.783 1.00 0.11 N ATOM 603 CA TRP A 42 -0.202 -1.199 6.166 1.00 0.10 C ATOM 604 C TRP A 42 0.026 -2.303 5.148 1.00 0.09 C ATOM 605 O TRP A 42 1.147 -2.515 4.694 1.00 0.13 O ATOM 606 CB TRP A 42 -0.851 0.001 5.486 1.00 0.12 C ATOM 607 CG TRP A 42 -1.518 0.952 6.435 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.495 0.922 7.796 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.315 2.076 6.077 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.225 1.966 8.305 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.739 2.692 7.265 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.705 2.617 4.860 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.538 3.833 7.270 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.499 3.751 4.858 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.907 4.348 6.058 1.00 0.30 C ATOM 0 H TRP A 42 1.670 -0.269 6.182 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.870 -1.562 6.947 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.091 0.541 4.921 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.589 -0.356 4.767 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -0.977 0.183 8.389 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.362 2.168 9.295 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.395 2.162 3.931 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.854 4.293 8.195 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.809 4.182 3.917 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.525 5.233 6.025 1.00 0.30 H new ATOM 625 N LYS A 43 -1.040 -2.992 4.781 1.00 0.08 N ATOM 626 CA LYS A 43 -0.936 -4.089 3.832 1.00 0.09 C ATOM 627 C LYS A 43 -1.672 -3.703 2.570 1.00 0.08 C ATOM 628 O LYS A 43 -2.833 -3.304 2.626 1.00 0.08 O ATOM 629 CB LYS A 43 -1.511 -5.387 4.414 1.00 0.11 C ATOM 630 CG LYS A 43 -0.903 -6.641 3.808 1.00 0.16 C ATOM 631 CD LYS A 43 -1.374 -7.898 4.556 1.00 0.20 C ATOM 632 CE LYS A 43 -1.099 -9.210 3.805 1.00 0.25 C ATOM 633 NZ LYS A 43 -1.845 -9.295 2.528 1.00 1.07 N ATOM 0 H LYS A 43 -1.984 -2.813 5.123 1.00 0.08 H new ATOM 0 HA LYS A 43 0.115 -4.273 3.610 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.348 -5.397 5.492 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.589 -5.401 4.255 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.182 -6.713 2.757 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.184 -6.577 3.846 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -0.881 -7.937 5.527 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.444 -7.817 4.745 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -0.031 -9.294 3.605 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.372 -10.053 4.439 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 -1.835 -10.277 2.185 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 -2.828 -8.991 2.679 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 -1.396 -8.677 1.822 1.00 1.07 H new ATOM 643 N VAL A 44 -0.992 -3.795 1.445 1.00 0.11 N ATOM 644 CA VAL A 44 -1.563 -3.382 0.176 1.00 0.12 C ATOM 645 C VAL A 44 -1.269 -4.404 -0.908 1.00 0.13 C ATOM 646 O VAL A 44 -0.389 -5.254 -0.755 1.00 0.20 O ATOM 647 CB VAL A 44 -1.027 -2.005 -0.273 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.475 -0.909 0.682 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.491 -2.034 -0.383 1.00 0.13 C ATOM 0 H VAL A 44 -0.039 -4.154 1.382 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.640 -3.306 0.326 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.440 -1.784 -1.257 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.084 0.051 0.343 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.564 -0.870 0.705 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.098 -1.122 1.682 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.852 -1.056 -0.700 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.921 -2.282 0.587 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.788 -2.785 -1.115 1.00 0.13 H new ATOM 659 N GLU A 45 -2.021 -4.323 -1.990 1.00 0.16 N ATOM 660 CA GLU A 45 -1.789 -5.168 -3.146 1.00 0.17 C ATOM 661 C GLU A 45 -1.430 -4.314 -4.350 1.00 0.17 C ATOM 662 O GLU A 45 -2.187 -3.419 -4.739 1.00 0.18 O ATOM 663 CB GLU A 45 -3.017 -6.013 -3.468 1.00 0.24 C ATOM 664 CG GLU A 45 -2.835 -6.877 -4.709 1.00 0.36 C ATOM 665 CD GLU A 45 -4.123 -7.504 -5.192 1.00 0.54 C ATOM 666 OE1 GLU A 45 -4.817 -6.871 -6.013 1.00 0.77 O ATOM 667 OE2 GLU A 45 -4.439 -8.635 -4.767 1.00 0.63 O ATOM 0 H GLU A 45 -2.803 -3.676 -2.092 1.00 0.16 H new ATOM 0 HA GLU A 45 -0.962 -5.838 -2.911 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.244 -6.654 -2.616 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.876 -5.357 -3.611 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.412 -6.269 -5.509 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.114 -7.665 -4.493 1.00 0.36 H new ATOM 672 N VAL A 46 -0.280 -4.601 -4.932 1.00 0.20 N ATOM 673 CA VAL A 46 0.211 -3.879 -6.094 1.00 0.23 C ATOM 674 C VAL A 46 0.721 -4.910 -7.081 1.00 0.32 C ATOM 675 O VAL A 46 1.363 -5.866 -6.654 1.00 0.39 O ATOM 676 CB VAL A 46 1.358 -2.908 -5.726 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.381 -1.696 -6.644 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.270 -2.474 -4.274 1.00 0.25 C ATOM 0 H VAL A 46 0.342 -5.343 -4.612 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.596 -3.280 -6.515 1.00 0.23 H new ATOM 0 HB VAL A 46 2.293 -3.451 -5.863 1.00 0.24 H new ATOM 0 HG11 VAL A 46 2.199 -1.036 -6.355 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.524 -2.022 -7.674 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.436 -1.159 -6.561 1.00 0.27 H new ATOM 0 HG21 VAL A 46 2.090 -1.792 -4.048 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.320 -1.968 -4.102 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.337 -3.349 -3.628 1.00 0.25 H new ATOM 688 N ASN A 47 0.416 -4.731 -8.372 1.00 0.46 N ATOM 689 CA ASN A 47 0.707 -5.716 -9.428 1.00 0.62 C ATOM 690 C ASN A 47 0.102 -7.086 -9.083 1.00 0.56 C ATOM 691 O ASN A 47 -0.966 -7.430 -9.589 1.00 0.64 O ATOM 692 CB ASN A 47 2.218 -5.802 -9.811 1.00 0.79 C ATOM 693 CG ASN A 47 3.190 -6.108 -8.675 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.388 -7.264 -8.302 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.836 -5.079 -8.148 1.00 0.84 N ATOM 0 H ASN A 47 -0.045 -3.890 -8.719 1.00 0.46 H new ATOM 0 HA ASN A 47 0.217 -5.355 -10.332 1.00 0.62 H new ATOM 0 HB2 ASN A 47 2.333 -6.570 -10.576 1.00 0.79 H new ATOM 0 HB3 ASN A 47 2.510 -4.855 -10.264 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.522 -5.232 -7.409 1.00 0.84 H new ATOM 0 HD22 ASN A 47 3.647 -4.134 -8.481 1.00 0.84 H new ATOM 701 N ASP A 48 0.755 -7.853 -8.232 1.00 0.53 N ATOM 702 CA ASP A 48 0.170 -9.076 -7.698 1.00 0.55 C ATOM 703 C ASP A 48 0.748 -9.379 -6.324 1.00 0.54 C ATOM 704 O ASP A 48 0.340 -10.335 -5.662 1.00 0.72 O ATOM 705 CB ASP A 48 0.404 -10.268 -8.631 1.00 0.68 C ATOM 706 CG ASP A 48 1.836 -10.761 -8.618 1.00 1.24 C ATOM 707 OD1 ASP A 48 2.169 -11.612 -7.769 1.00 1.63 O ATOM 708 OD2 ASP A 48 2.647 -10.285 -9.437 1.00 2.13 O ATOM 0 H ASP A 48 1.696 -7.653 -7.892 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.905 -8.917 -7.615 1.00 0.55 H new ATOM 0 HB2 ASP A 48 -0.258 -11.084 -8.341 1.00 0.68 H new ATOM 0 HB3 ASP A 48 0.133 -9.984 -9.648 1.00 0.68 H new ATOM 712 N ARG A 49 1.677 -8.543 -5.884 1.00 0.43 N ATOM 713 CA ARG A 49 2.379 -8.780 -4.643 1.00 0.48 C ATOM 714 C ARG A 49 1.639 -8.108 -3.496 1.00 0.34 C ATOM 715 O ARG A 49 1.504 -6.884 -3.455 1.00 0.31 O ATOM 716 CB ARG A 49 3.824 -8.269 -4.745 1.00 0.65 C ATOM 717 CG ARG A 49 4.739 -8.739 -3.620 1.00 1.12 C ATOM 718 CD ARG A 49 6.140 -9.079 -4.125 1.00 1.33 C ATOM 719 NE ARG A 49 6.884 -7.901 -4.575 1.00 1.21 N ATOM 720 CZ ARG A 49 7.323 -7.726 -5.823 1.00 1.15 C ATOM 721 NH1 ARG A 49 6.960 -8.561 -6.792 1.00 1.54 N ATOM 722 NH2 ARG A 49 8.103 -6.693 -6.101 1.00 1.51 N ATOM 0 H ARG A 49 1.959 -7.694 -6.374 1.00 0.43 H new ATOM 0 HA ARG A 49 2.415 -9.852 -4.448 1.00 0.48 H new ATOM 0 HB2 ARG A 49 4.244 -8.592 -5.698 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.811 -7.179 -4.755 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.807 -7.961 -2.859 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.304 -9.616 -3.141 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.698 -9.573 -3.329 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.062 -9.790 -4.948 1.00 1.33 H new ATOM 0 HE ARG A 49 7.079 -7.169 -3.892 1.00 1.21 H new ATOM 0 HH11 ARG A 49 6.340 -9.344 -6.585 1.00 1.54 H new ATOM 0 HH12 ARG A 49 7.301 -8.418 -7.743 1.00 1.54 H new ATOM 0 HH21 ARG A 49 8.364 -6.038 -5.364 1.00 1.51 H new ATOM 0 HH22 ARG A 49 8.443 -6.552 -7.052 1.00 1.51 H new ATOM 733 N GLN A 50 1.132 -8.924 -2.589 1.00 0.32 N ATOM 734 CA GLN A 50 0.371 -8.437 -1.453 1.00 0.28 C ATOM 735 C GLN A 50 1.270 -8.399 -0.225 1.00 0.29 C ATOM 736 O GLN A 50 1.609 -9.439 0.343 1.00 0.61 O ATOM 737 CB GLN A 50 -0.838 -9.350 -1.207 1.00 0.45 C ATOM 738 CG GLN A 50 -1.535 -9.798 -2.490 1.00 0.79 C ATOM 739 CD GLN A 50 -2.611 -10.843 -2.255 1.00 1.58 C ATOM 740 OE1 GLN A 50 -2.327 -12.038 -2.189 1.00 2.23 O ATOM 741 NE2 GLN A 50 -3.858 -10.409 -2.189 1.00 1.90 N ATOM 0 H GLN A 50 1.236 -9.938 -2.619 1.00 0.32 H new ATOM 0 HA GLN A 50 0.007 -7.430 -1.658 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -0.511 -10.231 -0.654 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.556 -8.826 -0.577 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -1.981 -8.930 -2.975 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -0.791 -10.200 -3.178 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -4.054 -9.410 -2.247 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -4.624 -11.073 -2.080 1.00 1.90 H new ATOM 748 N GLY A 51 1.658 -7.204 0.176 1.00 0.16 N ATOM 749 CA GLY A 51 2.637 -7.059 1.229 1.00 0.14 C ATOM 750 C GLY A 51 2.446 -5.788 2.023 1.00 0.13 C ATOM 751 O GLY A 51 1.368 -5.191 1.994 1.00 0.18 O ATOM 0 H GLY A 51 1.311 -6.326 -0.210 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.574 -7.916 1.900 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.637 -7.066 0.795 1.00 0.14 H new ATOM 755 N PHE A 52 3.490 -5.363 2.716 1.00 0.09 N ATOM 756 CA PHE A 52 3.407 -4.197 3.579 1.00 0.09 C ATOM 757 C PHE A 52 4.059 -2.961 2.968 1.00 0.10 C ATOM 758 O PHE A 52 4.984 -3.053 2.148 1.00 0.13 O ATOM 759 CB PHE A 52 4.045 -4.483 4.939 1.00 0.11 C ATOM 760 CG PHE A 52 3.159 -5.247 5.878 1.00 0.15 C ATOM 761 CD1 PHE A 52 2.274 -4.595 6.721 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.211 -6.630 5.908 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.456 -5.314 7.575 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.398 -7.351 6.758 1.00 0.34 C ATOM 765 CZ PHE A 52 1.520 -6.633 7.641 1.00 0.30 C ATOM 0 H PHE A 52 4.407 -5.810 2.697 1.00 0.09 H new ATOM 0 HA PHE A 52 2.345 -3.986 3.703 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.966 -5.045 4.786 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.322 -3.538 5.405 1.00 0.11 H new ATOM 0 HD1 PHE A 52 2.222 -3.516 6.712 1.00 0.27 H new ATOM 0 HD2 PHE A 52 3.897 -7.152 5.257 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.751 -4.787 8.200 1.00 0.32 H new ATOM 0 HE2 PHE A 52 2.421 -8.431 6.760 1.00 0.34 H new ATOM 0 HZ PHE A 52 0.914 -7.169 8.356 1.00 0.30 H new ATOM 774 N VAL A 53 3.527 -1.810 3.375 1.00 0.09 N ATOM 775 CA VAL A 53 4.100 -0.499 3.084 1.00 0.10 C ATOM 776 C VAL A 53 3.954 0.389 4.318 1.00 0.09 C ATOM 777 O VAL A 53 3.154 0.084 5.204 1.00 0.12 O ATOM 778 CB VAL A 53 3.401 0.200 1.893 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.633 -0.556 0.603 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.910 0.361 2.154 1.00 0.13 C ATOM 0 H VAL A 53 2.670 -1.763 3.926 1.00 0.09 H new ATOM 0 HA VAL A 53 5.147 -0.649 2.819 1.00 0.10 H new ATOM 0 HB VAL A 53 3.840 1.192 1.789 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.130 -0.041 -0.216 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.702 -0.606 0.398 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.234 -1.566 0.696 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.443 0.855 1.302 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.458 -0.620 2.298 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.760 0.964 3.050 1.00 0.13 H new ATOM 790 N PRO A 54 4.714 1.489 4.411 1.00 0.11 N ATOM 791 CA PRO A 54 4.552 2.442 5.501 1.00 0.11 C ATOM 792 C PRO A 54 3.281 3.268 5.332 1.00 0.12 C ATOM 793 O PRO A 54 3.020 3.798 4.249 1.00 0.12 O ATOM 794 CB PRO A 54 5.783 3.346 5.420 1.00 0.12 C ATOM 795 CG PRO A 54 6.631 2.822 4.303 1.00 0.28 C ATOM 796 CD PRO A 54 5.777 1.889 3.480 1.00 0.18 C ATOM 0 HA PRO A 54 4.465 1.937 6.463 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.492 4.380 5.233 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.333 3.335 6.361 1.00 0.12 H new ATOM 0 HG2 PRO A 54 7.004 3.642 3.689 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.501 2.297 4.697 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.373 2.387 2.599 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.347 1.029 3.127 1.00 0.18 H new ATOM 801 N ALA A 55 2.501 3.381 6.404 1.00 0.13 N ATOM 802 CA ALA A 55 1.244 4.131 6.380 1.00 0.16 C ATOM 803 C ALA A 55 1.466 5.581 5.956 1.00 0.17 C ATOM 804 O ALA A 55 0.583 6.213 5.383 1.00 0.30 O ATOM 805 CB ALA A 55 0.584 4.086 7.749 1.00 0.20 C ATOM 0 H ALA A 55 2.718 2.960 7.307 1.00 0.13 H new ATOM 0 HA ALA A 55 0.589 3.662 5.645 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.350 4.647 7.721 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.378 3.050 8.020 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.251 4.529 8.489 1.00 0.20 H new ATOM 811 N ALA A 56 2.661 6.091 6.222 1.00 0.12 N ATOM 812 CA ALA A 56 2.993 7.480 5.921 1.00 0.13 C ATOM 813 C ALA A 56 3.383 7.667 4.452 1.00 0.14 C ATOM 814 O ALA A 56 3.714 8.772 4.029 1.00 0.27 O ATOM 815 CB ALA A 56 4.124 7.950 6.827 1.00 0.14 C ATOM 0 H ALA A 56 3.422 5.561 6.648 1.00 0.12 H new ATOM 0 HA ALA A 56 2.103 8.082 6.104 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.367 8.987 6.597 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.812 7.872 7.869 1.00 0.14 H new ATOM 0 HB3 ALA A 56 5.003 7.327 6.664 1.00 0.14 H new ATOM 821 N TYR A 57 3.339 6.589 3.678 1.00 0.10 N ATOM 822 CA TYR A 57 3.742 6.645 2.273 1.00 0.11 C ATOM 823 C TYR A 57 2.546 6.527 1.344 1.00 0.11 C ATOM 824 O TYR A 57 2.649 6.789 0.141 1.00 0.16 O ATOM 825 CB TYR A 57 4.776 5.559 1.950 1.00 0.12 C ATOM 826 CG TYR A 57 6.204 5.974 2.235 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.543 6.651 3.402 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.214 5.697 1.323 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.848 7.034 3.652 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.520 6.079 1.564 1.00 0.26 C ATOM 831 CZ TYR A 57 8.833 6.747 2.731 1.00 0.31 C ATOM 832 OH TYR A 57 10.133 7.132 2.976 1.00 0.39 O ATOM 0 H TYR A 57 3.031 5.670 3.994 1.00 0.10 H new ATOM 0 HA TYR A 57 4.202 7.620 2.109 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.544 4.665 2.529 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.689 5.288 0.898 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.774 6.881 4.125 1.00 0.22 H new ATOM 0 HD2 TYR A 57 6.975 5.174 0.409 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.095 7.556 4.565 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.292 5.856 0.843 1.00 0.26 H new ATOM 0 HH TYR A 57 10.703 6.853 2.229 1.00 0.39 H new ATOM 841 N VAL A 58 1.413 6.134 1.895 1.00 0.10 N ATOM 842 CA VAL A 58 0.192 6.023 1.120 1.00 0.09 C ATOM 843 C VAL A 58 -0.886 6.937 1.691 1.00 0.12 C ATOM 844 O VAL A 58 -0.846 7.302 2.868 1.00 0.18 O ATOM 845 CB VAL A 58 -0.314 4.567 1.078 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.711 3.676 0.396 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.614 4.056 2.478 1.00 0.18 C ATOM 0 H VAL A 58 1.313 5.886 2.879 1.00 0.10 H new ATOM 0 HA VAL A 58 0.416 6.333 0.099 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.240 4.542 0.504 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.343 2.650 0.372 1.00 0.14 H new ATOM 0 HG12 VAL A 58 0.877 4.026 -0.623 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.650 3.712 0.949 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.969 3.027 2.421 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.293 4.094 3.081 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.381 4.680 2.936 1.00 0.18 H new ATOM 857 N LYS A 59 -1.831 7.321 0.851 1.00 0.10 N ATOM 858 CA LYS A 59 -2.916 8.194 1.269 1.00 0.14 C ATOM 859 C LYS A 59 -4.250 7.493 1.072 1.00 0.13 C ATOM 860 O LYS A 59 -4.407 6.705 0.140 1.00 0.13 O ATOM 861 CB LYS A 59 -2.897 9.495 0.462 1.00 0.20 C ATOM 862 CG LYS A 59 -3.907 10.524 0.938 1.00 0.26 C ATOM 863 CD LYS A 59 -4.034 11.679 -0.040 1.00 0.72 C ATOM 864 CE LYS A 59 -4.967 12.757 0.485 1.00 0.75 C ATOM 865 NZ LYS A 59 -4.350 13.537 1.590 1.00 1.40 N ATOM 0 H LYS A 59 -1.870 7.041 -0.129 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.783 8.431 2.325 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.898 9.929 0.513 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -3.092 9.265 -0.586 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.879 10.048 1.067 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.606 10.905 1.914 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -3.050 12.108 -0.227 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -4.406 11.308 -0.995 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -5.236 13.431 -0.328 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.890 12.297 0.837 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -4.969 14.335 1.839 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -4.225 12.923 2.420 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -3.424 13.899 1.284 1.00 1.40 H new ATOM 875 N LYS A 60 -5.204 7.773 1.947 1.00 0.19 N ATOM 876 CA LYS A 60 -6.542 7.227 1.793 1.00 0.26 C ATOM 877 C LYS A 60 -7.261 7.937 0.662 1.00 0.30 C ATOM 878 O LYS A 60 -7.369 9.163 0.662 1.00 0.43 O ATOM 879 CB LYS A 60 -7.378 7.400 3.065 1.00 0.37 C ATOM 880 CG LYS A 60 -6.866 6.651 4.280 1.00 0.58 C ATOM 881 CD LYS A 60 -7.257 5.181 4.244 1.00 0.38 C ATOM 882 CE LYS A 60 -8.747 4.988 3.948 1.00 0.68 C ATOM 883 NZ LYS A 60 -9.616 5.787 4.854 1.00 1.32 N ATOM 0 H LYS A 60 -5.078 8.370 2.764 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.432 6.163 1.581 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.427 8.462 3.307 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.397 7.072 2.859 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.781 6.737 4.329 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -7.264 7.111 5.185 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.668 4.668 3.484 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -7.015 4.718 5.201 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.948 5.270 2.915 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -9.000 3.932 4.045 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -10.429 5.211 5.152 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -9.071 6.077 5.691 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -9.956 6.632 4.353 1.00 1.32 H new ATOM 893 N LEU A 61 -7.742 7.179 -0.300 1.00 0.26 N ATOM 894 CA LEU A 61 -8.651 7.716 -1.293 1.00 0.31 C ATOM 895 C LEU A 61 -10.076 7.448 -0.826 1.00 0.43 C ATOM 896 O LEU A 61 -11.039 7.537 -1.588 1.00 0.60 O ATOM 897 CB LEU A 61 -8.385 7.089 -2.664 1.00 0.29 C ATOM 898 CG LEU A 61 -7.032 7.428 -3.311 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.835 6.583 -4.554 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.951 8.906 -3.672 1.00 0.35 C ATOM 0 H LEU A 61 -7.520 6.190 -0.417 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.500 8.790 -1.401 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.457 6.006 -2.566 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.178 7.401 -3.344 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.243 7.210 -2.591 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.875 6.825 -5.010 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.851 5.527 -4.283 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.636 6.788 -5.264 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.983 9.117 -4.128 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.745 9.153 -4.377 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.066 9.508 -2.770 1.00 0.35 H new ATOM 911 N ASP A 62 -10.177 7.139 0.461 1.00 0.49 N ATOM 912 CA ASP A 62 -11.435 6.836 1.114 1.00 0.64 C ATOM 913 C ASP A 62 -11.609 7.762 2.301 1.00 0.71 C ATOM 914 O ASP A 62 -12.533 8.593 2.281 1.00 1.41 O ATOM 915 CB ASP A 62 -11.446 5.389 1.596 1.00 0.72 C ATOM 916 CG ASP A 62 -12.786 4.970 2.173 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.013 5.185 3.385 1.00 1.11 O ATOM 918 OD2 ASP A 62 -13.625 4.432 1.424 1.00 1.00 O ATOM 919 OXT ASP A 62 -10.778 7.684 3.236 1.00 1.24 O ATOM 0 H ASP A 62 -9.372 7.092 1.086 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.251 6.977 0.405 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.193 4.732 0.764 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.673 5.257 2.353 1.00 0.72 H new