USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=13 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= -3.8! K(o=-2.5!,f=0.25) USER MOD Set 1.2: A 24 THR OG1 : rot 86:sc= 1.25 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 112:sc= 0.238 USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= 1.09 (180deg=0.665) USER MOD Single : A 19 SER OG : rot -101:sc= 1.19 USER MOD Single : A 25 MET CE :methyl 146:sc= -0.0834 (180deg=-0.748) USER MOD Single : A 26 LYS NZ :NH3+ 127:sc= -0.0517 (180deg=-0.402) USER MOD Single : A 27 LYS NZ :NH3+ -170:sc= 1.22 (180deg=0.748) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -4.34! C(o=-4.3!,f=-2.8!) 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= -0.373 K(o=-0.37,f=-1) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -1.7! C(o=-1.7!,f=-5.6!) USER MOD Single : A 50 GLN : amide:sc= 1.21 K(o=1.2,f=-1.2) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.573) USER MOD ----------------------------------------------------------------- ATOM 94 N LEU A 8 -9.285 1.830 -1.045 1.00 0.38 N ATOM 95 CA LEU A 8 -8.159 2.098 -1.951 1.00 0.31 C ATOM 96 C LEU A 8 -7.174 3.106 -1.343 1.00 0.29 C ATOM 97 O LEU A 8 -7.538 3.957 -0.529 1.00 0.42 O ATOM 98 CB LEU A 8 -8.653 2.600 -3.317 1.00 0.33 C ATOM 99 CG LEU A 8 -9.361 1.556 -4.186 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.007 2.224 -5.388 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.387 0.481 -4.651 1.00 0.65 C ATOM 0 HA LEU A 8 -7.634 1.154 -2.097 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.335 3.434 -3.153 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -7.800 2.991 -3.871 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.134 1.081 -3.581 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.507 1.471 -5.998 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -10.737 2.958 -5.047 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.241 2.722 -5.983 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -8.915 -0.247 -5.266 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.590 0.940 -5.236 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -7.957 -0.020 -3.784 1.00 0.65 H new ATOM 112 N VAL A 9 -5.915 2.992 -1.722 1.00 0.16 N ATOM 113 CA VAL A 9 -4.903 3.930 -1.264 1.00 0.14 C ATOM 114 C VAL A 9 -4.054 4.421 -2.421 1.00 0.12 C ATOM 115 O VAL A 9 -3.809 3.697 -3.384 1.00 0.15 O ATOM 116 CB VAL A 9 -3.982 3.340 -0.171 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.672 3.352 1.183 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.543 1.929 -0.536 1.00 0.15 C ATOM 0 H VAL A 9 -5.568 2.262 -2.344 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.448 4.765 -0.824 1.00 0.14 H new ATOM 0 HB VAL A 9 -3.093 3.968 -0.106 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -4.004 2.932 1.935 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.925 4.377 1.454 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.583 2.755 1.133 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.896 1.535 0.248 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.420 1.290 -0.638 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.998 1.950 -1.480 1.00 0.15 H new ATOM 128 N LEU A 10 -3.626 5.659 -2.321 1.00 0.11 N ATOM 129 CA LEU A 10 -2.825 6.279 -3.354 1.00 0.10 C ATOM 130 C LEU A 10 -1.367 6.359 -2.918 1.00 0.08 C ATOM 131 O LEU A 10 -1.061 6.887 -1.849 1.00 0.10 O ATOM 132 CB LEU A 10 -3.385 7.673 -3.666 1.00 0.12 C ATOM 133 CG LEU A 10 -2.396 8.670 -4.266 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.117 8.334 -5.721 1.00 0.16 C ATOM 135 CD2 LEU A 10 -2.913 10.092 -4.129 1.00 0.17 C ATOM 0 H LEU A 10 -3.822 6.264 -1.524 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.868 5.674 -4.260 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.222 7.561 -4.355 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.785 8.097 -2.745 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.459 8.598 -3.713 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.410 9.055 -6.132 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.693 7.332 -5.788 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.047 8.374 -6.288 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.192 10.785 -4.563 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -3.865 10.185 -4.651 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.053 10.328 -3.074 1.00 0.17 H new ATOM 146 N ALA A 11 -0.479 5.815 -3.739 1.00 0.07 N ATOM 147 CA ALA A 11 0.946 5.851 -3.452 1.00 0.08 C ATOM 148 C ALA A 11 1.494 7.257 -3.663 1.00 0.08 C ATOM 149 O ALA A 11 1.494 7.768 -4.784 1.00 0.10 O ATOM 150 CB ALA A 11 1.686 4.849 -4.328 1.00 0.10 C ATOM 0 H ALA A 11 -0.722 5.343 -4.610 1.00 0.07 H new ATOM 0 HA ALA A 11 1.100 5.576 -2.409 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.752 4.886 -4.103 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.309 3.845 -4.131 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.528 5.097 -5.378 1.00 0.10 H new ATOM 156 N LEU A 12 1.945 7.885 -2.583 1.00 0.11 N ATOM 157 CA LEU A 12 2.443 9.257 -2.647 1.00 0.11 C ATOM 158 C LEU A 12 3.891 9.282 -3.081 1.00 0.11 C ATOM 159 O LEU A 12 4.327 10.180 -3.802 1.00 0.11 O ATOM 160 CB LEU A 12 2.338 9.927 -1.279 1.00 0.15 C ATOM 161 CG LEU A 12 0.944 9.895 -0.648 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.989 10.455 0.762 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.049 10.673 -1.504 1.00 0.15 C ATOM 0 H LEU A 12 1.977 7.468 -1.653 1.00 0.11 H new ATOM 0 HA LEU A 12 1.833 9.795 -3.373 1.00 0.11 H new ATOM 0 HB2 LEU A 12 3.039 9.443 -0.599 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.653 10.966 -1.375 1.00 0.15 H new ATOM 0 HG LEU A 12 0.611 8.858 -0.596 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.010 10.425 1.197 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.667 9.856 1.370 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.342 11.486 0.733 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.035 10.639 -1.040 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.277 11.710 -1.588 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.101 10.227 -2.497 1.00 0.15 H new ATOM 174 N TYR A 13 4.634 8.292 -2.626 1.00 0.14 N ATOM 175 CA TYR A 13 6.062 8.243 -2.861 1.00 0.13 C ATOM 176 C TYR A 13 6.418 6.913 -3.513 1.00 0.15 C ATOM 177 O TYR A 13 5.710 5.925 -3.321 1.00 0.21 O ATOM 178 CB TYR A 13 6.829 8.384 -1.537 1.00 0.15 C ATOM 179 CG TYR A 13 6.261 9.409 -0.568 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.951 10.690 -1.005 1.00 0.20 C ATOM 181 CD2 TYR A 13 6.021 9.103 0.767 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.419 11.632 -0.148 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.486 10.039 1.630 1.00 0.25 C ATOM 184 CZ TYR A 13 5.255 11.269 1.241 1.00 0.24 C ATOM 185 OH TYR A 13 4.658 12.236 2.026 1.00 0.28 O ATOM 0 H TYR A 13 4.268 7.506 -2.088 1.00 0.14 H new ATOM 0 HA TYR A 13 6.341 9.067 -3.518 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.851 7.413 -1.043 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.862 8.651 -1.760 1.00 0.15 H new ATOM 0 HD1 TYR A 13 6.130 10.955 -2.037 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.257 8.116 1.136 1.00 0.21 H new ATOM 0 HE1 TYR A 13 5.134 12.611 -0.505 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.254 9.752 2.645 1.00 0.25 H new ATOM 0 HH TYR A 13 4.585 11.910 2.947 1.00 0.28 H new ATOM 194 N ASP A 14 7.491 6.884 -4.291 1.00 0.15 N ATOM 195 CA ASP A 14 7.959 5.637 -4.867 1.00 0.17 C ATOM 196 C ASP A 14 8.680 4.839 -3.794 1.00 0.15 C ATOM 197 O ASP A 14 9.547 5.360 -3.092 1.00 0.27 O ATOM 198 CB ASP A 14 8.864 5.884 -6.080 1.00 0.24 C ATOM 199 CG ASP A 14 10.129 6.649 -5.755 1.00 0.78 C ATOM 200 OD1 ASP A 14 10.060 7.881 -5.581 1.00 0.97 O ATOM 201 OD2 ASP A 14 11.194 6.008 -5.632 1.00 1.47 O ATOM 0 H ASP A 14 8.048 7.703 -4.535 1.00 0.15 H new ATOM 0 HA ASP A 14 7.103 5.066 -5.227 1.00 0.17 H new ATOM 0 HB2 ASP A 14 9.134 4.924 -6.521 1.00 0.24 H new ATOM 0 HB3 ASP A 14 8.302 6.434 -6.834 1.00 0.24 H new ATOM 205 N TYR A 15 8.300 3.585 -3.646 1.00 0.10 N ATOM 206 CA TYR A 15 8.774 2.789 -2.533 1.00 0.10 C ATOM 207 C TYR A 15 9.445 1.519 -3.012 1.00 0.11 C ATOM 208 O TYR A 15 8.862 0.742 -3.768 1.00 0.18 O ATOM 209 CB TYR A 15 7.612 2.440 -1.603 1.00 0.10 C ATOM 210 CG TYR A 15 8.049 1.788 -0.314 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.819 2.486 0.605 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.685 0.484 -0.011 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.215 1.906 1.789 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.081 -0.108 1.172 1.00 0.17 C ATOM 215 CZ TYR A 15 8.847 0.611 2.070 1.00 0.19 C ATOM 216 OH TYR A 15 9.231 0.042 3.259 1.00 0.22 O ATOM 0 H TYR A 15 7.667 3.098 -4.280 1.00 0.10 H new ATOM 0 HA TYR A 15 9.510 3.380 -1.988 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.057 3.349 -1.371 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.927 1.772 -2.125 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.113 3.502 0.388 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.083 -0.076 -0.711 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.812 2.465 2.494 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.794 -1.125 1.394 1.00 0.17 H new ATOM 0 HH TYR A 15 8.441 -0.108 3.820 1.00 0.22 H new ATOM 225 N GLN A 16 10.673 1.319 -2.570 1.00 0.17 N ATOM 226 CA GLN A 16 11.395 0.099 -2.853 1.00 0.19 C ATOM 227 C GLN A 16 11.355 -0.812 -1.634 1.00 0.19 C ATOM 228 O GLN A 16 11.912 -0.484 -0.587 1.00 0.24 O ATOM 229 CB GLN A 16 12.843 0.410 -3.243 1.00 0.25 C ATOM 230 CG GLN A 16 13.693 -0.824 -3.519 1.00 0.78 C ATOM 231 CD GLN A 16 13.050 -1.769 -4.518 1.00 0.50 C ATOM 232 OE1 GLN A 16 13.257 -1.651 -5.724 1.00 0.50 O ATOM 233 NE2 GLN A 16 12.261 -2.711 -4.017 1.00 0.45 N ATOM 0 H GLN A 16 11.192 1.994 -2.009 1.00 0.17 H new ATOM 0 HA GLN A 16 10.920 -0.409 -3.693 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.841 1.042 -4.131 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.308 0.986 -2.443 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.667 -0.512 -3.896 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.868 -1.356 -2.584 1.00 0.78 H new ATOM 0 HE21 GLN A 16 12.117 -2.773 -3.009 1.00 0.45 H new ATOM 0 HE22 GLN A 16 11.799 -3.373 -4.640 1.00 0.45 H new ATOM 240 N GLU A 17 10.664 -1.937 -1.774 1.00 0.19 N ATOM 241 CA GLU A 17 10.608 -2.946 -0.727 1.00 0.21 C ATOM 242 C GLU A 17 12.018 -3.394 -0.341 1.00 0.29 C ATOM 243 O GLU A 17 12.841 -3.717 -1.205 1.00 0.33 O ATOM 244 CB GLU A 17 9.776 -4.144 -1.205 1.00 0.20 C ATOM 245 CG GLU A 17 10.440 -4.944 -2.312 1.00 0.24 C ATOM 246 CD GLU A 17 9.495 -5.868 -3.049 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.619 -5.362 -3.787 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.656 -7.101 -2.940 1.00 0.48 O ATOM 0 H GLU A 17 10.131 -2.173 -2.611 1.00 0.19 H new ATOM 0 HA GLU A 17 10.134 -2.515 0.155 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.583 -4.803 -0.358 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.809 -3.786 -1.557 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.890 -4.254 -3.026 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.251 -5.534 -1.885 1.00 0.24 H new ATOM 253 N LYS A 18 12.310 -3.365 0.945 1.00 0.35 N ATOM 254 CA LYS A 18 13.608 -3.823 1.431 1.00 0.46 C ATOM 255 C LYS A 18 13.538 -5.291 1.846 1.00 0.44 C ATOM 256 O LYS A 18 14.538 -6.007 1.791 1.00 0.57 O ATOM 257 CB LYS A 18 14.137 -2.953 2.590 1.00 0.58 C ATOM 258 CG LYS A 18 13.774 -3.459 3.975 1.00 1.30 C ATOM 259 CD LYS A 18 14.203 -2.481 5.056 1.00 1.26 C ATOM 260 CE LYS A 18 13.525 -2.788 6.380 1.00 2.20 C ATOM 261 NZ LYS A 18 12.056 -2.570 6.305 1.00 3.04 N ATOM 0 H LYS A 18 11.675 -3.033 1.671 1.00 0.35 H new ATOM 0 HA LYS A 18 14.315 -3.723 0.607 1.00 0.46 H new ATOM 0 HB2 LYS A 18 15.222 -2.889 2.513 1.00 0.58 H new ATOM 0 HB3 LYS A 18 13.749 -1.941 2.474 1.00 0.58 H new ATOM 0 HG2 LYS A 18 12.697 -3.619 4.034 1.00 1.30 H new ATOM 0 HG3 LYS A 18 14.250 -4.425 4.147 1.00 1.30 H new ATOM 0 HD2 LYS A 18 15.285 -2.525 5.180 1.00 1.26 H new ATOM 0 HD3 LYS A 18 13.959 -1.465 4.747 1.00 1.26 H new ATOM 0 HE2 LYS A 18 13.726 -3.822 6.662 1.00 2.20 H new ATOM 0 HE3 LYS A 18 13.948 -2.156 7.161 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 11.686 -2.370 7.256 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 11.856 -1.764 5.679 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 11.597 -3.424 5.927 1.00 3.04 H new ATOM 271 N SER A 19 12.358 -5.742 2.242 1.00 0.39 N ATOM 272 CA SER A 19 12.166 -7.128 2.627 1.00 0.40 C ATOM 273 C SER A 19 11.054 -7.735 1.776 1.00 0.36 C ATOM 274 O SER A 19 10.171 -7.015 1.317 1.00 0.29 O ATOM 275 CB SER A 19 11.824 -7.218 4.124 1.00 0.42 C ATOM 276 OG SER A 19 10.572 -6.621 4.407 1.00 0.85 O ATOM 0 H SER A 19 11.519 -5.166 2.305 1.00 0.39 H new ATOM 0 HA SER A 19 13.086 -7.688 2.458 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.808 -8.263 4.432 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.603 -6.726 4.706 1.00 0.42 H new ATOM 0 HG SER A 19 10.713 -5.729 4.787 1.00 0.85 H new ATOM 281 N PRO A 20 11.090 -9.057 1.528 1.00 0.45 N ATOM 282 CA PRO A 20 10.060 -9.751 0.728 1.00 0.48 C ATOM 283 C PRO A 20 8.646 -9.654 1.321 1.00 0.42 C ATOM 284 O PRO A 20 7.679 -10.108 0.709 1.00 0.66 O ATOM 285 CB PRO A 20 10.534 -11.211 0.710 1.00 0.62 C ATOM 286 CG PRO A 20 11.497 -11.325 1.842 1.00 0.63 C ATOM 287 CD PRO A 20 12.154 -9.982 1.959 1.00 0.56 C ATOM 0 HA PRO A 20 9.968 -9.300 -0.260 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.697 -11.898 0.835 1.00 0.62 H new ATOM 0 HB3 PRO A 20 11.011 -11.458 -0.239 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.984 -11.591 2.766 1.00 0.63 H new ATOM 0 HG3 PRO A 20 12.234 -12.105 1.651 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.478 -9.778 2.980 1.00 0.56 H new ATOM 0 HD3 PRO A 20 13.036 -9.907 1.324 1.00 0.56 H new ATOM 292 N ALA A 21 8.532 -9.075 2.509 1.00 0.28 N ATOM 293 CA ALA A 21 7.231 -8.852 3.133 1.00 0.24 C ATOM 294 C ALA A 21 6.695 -7.474 2.759 1.00 0.20 C ATOM 295 O ALA A 21 5.549 -7.129 3.053 1.00 0.28 O ATOM 296 CB ALA A 21 7.334 -9.001 4.643 1.00 0.27 C ATOM 0 H ALA A 21 9.325 -8.750 3.062 1.00 0.28 H new ATOM 0 HA ALA A 21 6.532 -9.603 2.765 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.356 -8.832 5.093 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.676 -10.007 4.887 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.044 -8.272 5.033 1.00 0.27 H new ATOM 302 N GLU A 22 7.545 -6.691 2.113 1.00 0.13 N ATOM 303 CA GLU A 22 7.186 -5.370 1.629 1.00 0.13 C ATOM 304 C GLU A 22 6.900 -5.438 0.142 1.00 0.16 C ATOM 305 O GLU A 22 7.199 -6.444 -0.503 1.00 0.26 O ATOM 306 CB GLU A 22 8.328 -4.392 1.895 1.00 0.15 C ATOM 307 CG GLU A 22 8.506 -4.070 3.359 1.00 0.19 C ATOM 308 CD GLU A 22 9.918 -3.647 3.709 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.543 -2.925 2.898 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.403 -3.993 4.802 1.00 0.47 O ATOM 0 H GLU A 22 8.508 -6.957 1.909 1.00 0.13 H new ATOM 0 HA GLU A 22 6.295 -5.023 2.152 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.256 -4.812 1.507 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.142 -3.469 1.346 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.816 -3.273 3.636 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.238 -4.944 3.952 1.00 0.19 H new ATOM 315 N VAL A 23 6.321 -4.385 -0.413 1.00 0.15 N ATOM 316 CA VAL A 23 6.093 -4.357 -1.851 1.00 0.20 C ATOM 317 C VAL A 23 6.588 -3.048 -2.465 1.00 0.16 C ATOM 318 O VAL A 23 6.571 -1.990 -1.832 1.00 0.19 O ATOM 319 CB VAL A 23 4.605 -4.589 -2.240 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.915 -5.521 -1.268 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.843 -3.286 -2.360 1.00 0.96 C ATOM 0 H VAL A 23 6.007 -3.557 0.094 1.00 0.15 H new ATOM 0 HA VAL A 23 6.669 -5.189 -2.257 1.00 0.20 H new ATOM 0 HB VAL A 23 4.608 -5.064 -3.221 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.877 -5.660 -1.571 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.424 -6.485 -1.264 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.946 -5.091 -0.267 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.808 -3.493 -2.633 1.00 0.96 H new ATOM 0 HG22 VAL A 23 3.868 -2.761 -1.405 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.303 -2.665 -3.128 1.00 0.96 H new ATOM 331 N THR A 24 7.063 -3.155 -3.692 1.00 0.17 N ATOM 332 CA THR A 24 7.502 -2.008 -4.466 1.00 0.16 C ATOM 333 C THR A 24 6.310 -1.332 -5.138 1.00 0.13 C ATOM 334 O THR A 24 5.444 -2.000 -5.704 1.00 0.16 O ATOM 335 CB THR A 24 8.522 -2.443 -5.539 1.00 0.23 C ATOM 336 OG1 THR A 24 9.587 -3.175 -4.917 1.00 0.29 O ATOM 337 CG2 THR A 24 9.097 -1.244 -6.279 1.00 0.24 C ATOM 0 H THR A 24 7.156 -4.044 -4.183 1.00 0.17 H new ATOM 0 HA THR A 24 7.978 -1.300 -3.788 1.00 0.16 H new ATOM 0 HB THR A 24 8.005 -3.073 -6.263 1.00 0.23 H new ATOM 0 HG1 THR A 24 9.334 -4.119 -4.841 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.812 -1.587 -7.027 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.291 -0.699 -6.770 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.601 -0.587 -5.570 1.00 0.24 H new ATOM 345 N MET A 25 6.268 -0.009 -5.069 1.00 0.12 N ATOM 346 CA MET A 25 5.174 0.752 -5.657 1.00 0.12 C ATOM 347 C MET A 25 5.692 2.074 -6.206 1.00 0.11 C ATOM 348 O MET A 25 6.674 2.621 -5.702 1.00 0.15 O ATOM 349 CB MET A 25 4.078 1.008 -4.614 1.00 0.12 C ATOM 350 CG MET A 25 4.523 1.918 -3.474 1.00 0.10 C ATOM 351 SD MET A 25 3.259 2.146 -2.212 1.00 0.14 S ATOM 352 CE MET A 25 4.107 3.270 -1.106 1.00 0.15 C ATOM 0 H MET A 25 6.980 0.561 -4.611 1.00 0.12 H new ATOM 0 HA MET A 25 4.747 0.172 -6.475 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.215 1.454 -5.108 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.751 0.054 -4.200 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.417 1.500 -3.012 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.800 2.890 -3.881 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.386 3.957 -0.663 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.599 2.702 -0.317 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.853 3.836 -1.664 1.00 0.15 H new ATOM 360 N LYS A 26 5.049 2.571 -7.249 1.00 0.14 N ATOM 361 CA LYS A 26 5.403 3.862 -7.816 1.00 0.18 C ATOM 362 C LYS A 26 4.326 4.884 -7.483 1.00 0.15 C ATOM 363 O LYS A 26 3.139 4.561 -7.476 1.00 0.17 O ATOM 364 CB LYS A 26 5.593 3.754 -9.335 1.00 0.29 C ATOM 365 CG LYS A 26 6.829 2.965 -9.755 1.00 1.03 C ATOM 366 CD LYS A 26 8.118 3.642 -9.304 1.00 0.91 C ATOM 367 CE LYS A 26 9.339 3.013 -9.956 1.00 1.19 C ATOM 368 NZ LYS A 26 9.341 3.203 -11.430 1.00 1.82 N ATOM 0 H LYS A 26 4.278 2.099 -7.721 1.00 0.14 H new ATOM 0 HA LYS A 26 6.347 4.189 -7.381 1.00 0.18 H new ATOM 0 HB2 LYS A 26 4.710 3.283 -9.768 1.00 0.29 H new ATOM 0 HB3 LYS A 26 5.657 4.758 -9.754 1.00 0.29 H new ATOM 0 HG2 LYS A 26 6.779 1.961 -9.333 1.00 1.03 H new ATOM 0 HG3 LYS A 26 6.838 2.854 -10.839 1.00 1.03 H new ATOM 0 HD2 LYS A 26 8.078 4.703 -9.552 1.00 0.91 H new ATOM 0 HD3 LYS A 26 8.207 3.571 -8.220 1.00 0.91 H new ATOM 0 HE2 LYS A 26 10.243 3.451 -9.532 1.00 1.19 H new ATOM 0 HE3 LYS A 26 9.364 1.948 -9.727 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 10.245 3.626 -11.724 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 9.220 2.283 -11.899 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 8.560 3.834 -11.700 1.00 1.82 H new ATOM 378 N LYS A 27 4.740 6.107 -7.177 1.00 0.16 N ATOM 379 CA LYS A 27 3.785 7.140 -6.811 1.00 0.14 C ATOM 380 C LYS A 27 2.864 7.455 -7.981 1.00 0.13 C ATOM 381 O LYS A 27 3.280 7.436 -9.144 1.00 0.15 O ATOM 382 CB LYS A 27 4.480 8.412 -6.299 1.00 0.17 C ATOM 383 CG LYS A 27 4.862 9.428 -7.364 1.00 0.20 C ATOM 384 CD LYS A 27 6.203 9.118 -8.007 1.00 0.36 C ATOM 385 CE LYS A 27 7.338 9.159 -6.992 1.00 0.94 C ATOM 386 NZ LYS A 27 8.671 9.013 -7.636 1.00 1.04 N ATOM 0 H LYS A 27 5.716 6.403 -7.175 1.00 0.16 H new ATOM 0 HA LYS A 27 3.183 6.753 -5.989 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.823 8.898 -5.578 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.382 8.120 -5.761 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.090 9.451 -8.133 1.00 0.20 H new ATOM 0 HG3 LYS A 27 4.897 10.422 -6.918 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.165 8.132 -8.471 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.400 9.837 -8.802 1.00 0.36 H new ATOM 0 HE2 LYS A 27 7.301 10.102 -6.446 1.00 0.94 H new ATOM 0 HE3 LYS A 27 7.200 8.362 -6.262 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 9.397 8.876 -6.904 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.661 8.190 -8.272 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.888 9.870 -8.183 1.00 1.04 H new ATOM 396 N GLY A 28 1.610 7.720 -7.661 1.00 0.13 N ATOM 397 CA GLY A 28 0.613 7.952 -8.685 1.00 0.15 C ATOM 398 C GLY A 28 -0.274 6.739 -8.893 1.00 0.14 C ATOM 399 O GLY A 28 -1.372 6.850 -9.437 1.00 0.21 O ATOM 0 H GLY A 28 1.261 7.779 -6.704 1.00 0.13 H new ATOM 0 HA2 GLY A 28 -0.002 8.808 -8.407 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.107 8.206 -9.623 1.00 0.15 H new ATOM 403 N ASP A 29 0.204 5.578 -8.459 1.00 0.13 N ATOM 404 CA ASP A 29 -0.558 4.340 -8.586 1.00 0.14 C ATOM 405 C ASP A 29 -1.629 4.243 -7.502 1.00 0.13 C ATOM 406 O ASP A 29 -1.487 4.819 -6.419 1.00 0.20 O ATOM 407 CB ASP A 29 0.366 3.122 -8.496 1.00 0.18 C ATOM 408 CG ASP A 29 1.150 2.873 -9.768 1.00 0.52 C ATOM 409 OD1 ASP A 29 1.925 3.756 -10.186 1.00 0.87 O ATOM 410 OD2 ASP A 29 1.007 1.777 -10.350 1.00 0.77 O ATOM 0 H ASP A 29 1.116 5.468 -8.016 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.042 4.352 -9.563 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.062 3.262 -7.669 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.229 2.239 -8.265 1.00 0.18 H new ATOM 414 N ILE A 30 -2.694 3.503 -7.795 1.00 0.11 N ATOM 415 CA ILE A 30 -3.757 3.260 -6.824 1.00 0.11 C ATOM 416 C ILE A 30 -3.672 1.802 -6.381 1.00 0.11 C ATOM 417 O ILE A 30 -3.816 0.891 -7.196 1.00 0.18 O ATOM 418 CB ILE A 30 -5.193 3.540 -7.387 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.576 5.039 -7.424 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.228 2.806 -6.546 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.597 5.971 -8.107 1.00 0.30 C ATOM 0 H ILE A 30 -2.845 3.059 -8.701 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.607 3.950 -5.994 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.180 3.183 -8.417 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -6.540 5.132 -7.923 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -5.714 5.381 -6.398 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.224 3.004 -6.941 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.030 1.735 -6.579 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.171 3.153 -5.514 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.978 6.992 -8.067 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -3.634 5.923 -7.599 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -4.474 5.670 -9.147 1.00 0.30 H new ATOM 432 N LEU A 31 -3.417 1.584 -5.100 1.00 0.11 N ATOM 433 CA LEU A 31 -3.266 0.233 -4.581 1.00 0.11 C ATOM 434 C LEU A 31 -4.529 -0.176 -3.837 1.00 0.12 C ATOM 435 O LEU A 31 -5.304 0.678 -3.396 1.00 0.15 O ATOM 436 CB LEU A 31 -2.081 0.125 -3.617 1.00 0.12 C ATOM 437 CG LEU A 31 -0.898 1.072 -3.850 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.248 0.662 -2.952 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.442 1.066 -5.299 1.00 0.14 C ATOM 0 H LEU A 31 -3.311 2.321 -4.403 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.087 -0.425 -5.432 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.452 0.291 -2.606 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.707 -0.898 -3.655 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.223 2.085 -3.614 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.093 1.331 -3.112 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.068 0.719 -1.910 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.545 -0.360 -3.185 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.398 1.751 -5.419 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.132 0.059 -5.579 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.264 1.384 -5.940 1.00 0.14 H new ATOM 450 N THR A 32 -4.724 -1.470 -3.677 1.00 0.14 N ATOM 451 CA THR A 32 -5.845 -1.975 -2.905 1.00 0.17 C ATOM 452 C THR A 32 -5.476 -2.047 -1.427 1.00 0.14 C ATOM 453 O THR A 32 -4.466 -2.651 -1.062 1.00 0.16 O ATOM 454 CB THR A 32 -6.286 -3.370 -3.393 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.714 -3.296 -4.760 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.409 -3.923 -2.520 1.00 0.28 C ATOM 0 H THR A 32 -4.121 -2.192 -4.071 1.00 0.14 H new ATOM 0 HA THR A 32 -6.677 -1.285 -3.043 1.00 0.17 H new ATOM 0 HB THR A 32 -5.434 -4.046 -3.319 1.00 0.25 H new ATOM 0 HG1 THR A 32 -6.991 -4.185 -5.065 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.702 -4.907 -2.885 1.00 0.28 H new ATOM 0 HG22 THR A 32 -7.062 -4.006 -1.490 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.266 -3.251 -2.561 1.00 0.28 H new ATOM 464 N LEU A 33 -6.288 -1.420 -0.585 1.00 0.14 N ATOM 465 CA LEU A 33 -6.040 -1.428 0.844 1.00 0.15 C ATOM 466 C LEU A 33 -6.523 -2.735 1.450 1.00 0.16 C ATOM 467 O LEU A 33 -7.703 -3.072 1.370 1.00 0.30 O ATOM 468 CB LEU A 33 -6.722 -0.251 1.547 1.00 0.21 C ATOM 469 CG LEU A 33 -5.807 0.577 2.454 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.616 1.355 3.471 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.782 -0.301 3.153 1.00 0.21 C ATOM 0 H LEU A 33 -7.120 -0.903 -0.869 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.964 -1.329 0.991 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.150 0.406 0.790 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.551 -0.633 2.143 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.271 1.286 1.822 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.944 1.935 4.104 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.299 2.028 2.954 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -7.187 0.662 4.088 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -4.148 0.316 3.789 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.295 -1.044 3.764 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -4.167 -0.806 2.408 1.00 0.21 H new ATOM 482 N LEU A 34 -5.601 -3.465 2.038 1.00 0.10 N ATOM 483 CA LEU A 34 -5.905 -4.735 2.667 1.00 0.11 C ATOM 484 C LEU A 34 -6.001 -4.572 4.180 1.00 0.13 C ATOM 485 O LEU A 34 -6.868 -5.161 4.825 1.00 0.23 O ATOM 486 CB LEU A 34 -4.817 -5.752 2.304 1.00 0.12 C ATOM 487 CG LEU A 34 -4.735 -6.117 0.815 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.575 -7.064 0.560 1.00 0.19 C ATOM 489 CD2 LEU A 34 -6.038 -6.738 0.331 1.00 0.17 C ATOM 0 H LEU A 34 -4.619 -3.196 2.095 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.868 -5.095 2.305 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.852 -5.355 2.618 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.989 -6.664 2.876 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.566 -5.198 0.254 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.533 -7.311 -0.501 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.642 -6.585 0.858 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.716 -7.976 1.140 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.952 -6.987 -0.727 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -6.243 -7.644 0.901 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.853 -6.029 0.472 1.00 0.17 H new ATOM 500 N ASN A 35 -5.122 -3.749 4.734 1.00 0.10 N ATOM 501 CA ASN A 35 -5.059 -3.538 6.178 1.00 0.13 C ATOM 502 C ASN A 35 -4.636 -2.112 6.495 1.00 0.15 C ATOM 503 O ASN A 35 -3.702 -1.592 5.886 1.00 0.16 O ATOM 504 CB ASN A 35 -4.076 -4.533 6.811 1.00 0.15 C ATOM 505 CG ASN A 35 -3.373 -3.995 8.049 1.00 0.18 C ATOM 506 OD1 ASN A 35 -3.819 -4.214 9.170 1.00 0.23 O ATOM 507 ND2 ASN A 35 -2.287 -3.256 7.848 1.00 0.18 N ATOM 0 H ASN A 35 -4.437 -3.212 4.203 1.00 0.10 H new ATOM 0 HA ASN A 35 -6.052 -3.703 6.595 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.614 -5.443 7.076 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.326 -4.811 6.070 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -1.794 -2.848 8.642 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -1.947 -3.097 6.900 1.00 0.18 H new ATOM 513 N SER A 36 -5.319 -1.493 7.447 1.00 0.20 N ATOM 514 CA SER A 36 -4.968 -0.155 7.889 1.00 0.24 C ATOM 515 C SER A 36 -5.050 -0.034 9.411 1.00 0.31 C ATOM 516 O SER A 36 -4.795 1.031 9.971 1.00 0.41 O ATOM 517 CB SER A 36 -5.884 0.871 7.223 1.00 0.29 C ATOM 518 OG SER A 36 -7.251 0.544 7.417 1.00 0.74 O ATOM 0 H SER A 36 -6.121 -1.899 7.928 1.00 0.20 H new ATOM 0 HA SER A 36 -3.937 0.042 7.595 1.00 0.24 H new ATOM 0 HB2 SER A 36 -5.683 1.861 7.632 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.667 0.917 6.156 1.00 0.29 H new ATOM 0 HG SER A 36 -7.814 1.218 6.982 1.00 0.74 H new ATOM 523 N THR A 37 -5.395 -1.131 10.079 1.00 0.30 N ATOM 524 CA THR A 37 -5.527 -1.125 11.532 1.00 0.38 C ATOM 525 C THR A 37 -4.155 -1.047 12.210 1.00 0.38 C ATOM 526 O THR A 37 -4.045 -0.651 13.371 1.00 0.49 O ATOM 527 CB THR A 37 -6.306 -2.367 12.035 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.498 -2.297 13.451 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.579 -3.660 11.688 1.00 0.41 C ATOM 0 H THR A 37 -5.587 -2.031 9.640 1.00 0.30 H new ATOM 0 HA THR A 37 -6.097 -0.236 11.802 1.00 0.38 H new ATOM 0 HB THR A 37 -7.274 -2.369 11.534 1.00 0.43 H new ATOM 0 HG1 THR A 37 -6.993 -3.087 13.754 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.153 -4.510 12.056 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.469 -3.737 10.606 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.593 -3.659 12.154 1.00 0.41 H new ATOM 537 N ASN A 38 -3.111 -1.411 11.476 1.00 0.35 N ATOM 538 CA ASN A 38 -1.751 -1.338 11.998 1.00 0.36 C ATOM 539 C ASN A 38 -1.247 0.101 11.931 1.00 0.41 C ATOM 540 O ASN A 38 -1.400 0.775 10.912 1.00 0.61 O ATOM 541 CB ASN A 38 -0.825 -2.275 11.214 1.00 0.33 C ATOM 542 CG ASN A 38 0.518 -2.479 11.892 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.654 -2.314 13.101 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.515 -2.869 11.117 1.00 0.35 N ATOM 0 H ASN A 38 -3.179 -1.759 10.520 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.753 -1.659 13.040 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.314 -3.241 11.089 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.665 -1.868 10.216 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.436 -3.044 11.520 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.364 -2.995 10.116 1.00 0.35 H new ATOM 550 N LYS A 39 -0.664 0.572 13.026 1.00 0.39 N ATOM 551 CA LYS A 39 -0.227 1.965 13.131 1.00 0.49 C ATOM 552 C LYS A 39 1.066 2.224 12.354 1.00 0.43 C ATOM 553 O LYS A 39 1.478 3.372 12.191 1.00 0.51 O ATOM 554 CB LYS A 39 -0.027 2.362 14.603 1.00 0.64 C ATOM 555 CG LYS A 39 1.256 1.820 15.227 1.00 0.69 C ATOM 556 CD LYS A 39 1.452 2.332 16.642 1.00 0.97 C ATOM 557 CE LYS A 39 2.763 1.838 17.226 1.00 1.29 C ATOM 558 NZ LYS A 39 2.944 2.279 18.632 1.00 1.87 N ATOM 0 H LYS A 39 -0.481 0.011 13.858 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.015 2.576 12.691 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.023 3.449 14.677 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -0.879 2.006 15.183 1.00 0.64 H new ATOM 0 HG2 LYS A 39 1.224 0.730 15.235 1.00 0.69 H new ATOM 0 HG3 LYS A 39 2.109 2.110 14.614 1.00 0.69 H new ATOM 0 HD2 LYS A 39 1.438 3.422 16.643 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.624 2.002 17.269 1.00 0.97 H new ATOM 0 HE2 LYS A 39 2.793 0.749 17.180 1.00 1.29 H new ATOM 0 HE3 LYS A 39 3.592 2.206 16.621 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 3.851 1.921 18.994 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 2.941 3.318 18.673 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 2.167 1.907 19.215 1.00 1.87 H new ATOM 568 N ASP A 40 1.713 1.165 11.889 1.00 0.36 N ATOM 569 CA ASP A 40 2.980 1.316 11.179 1.00 0.39 C ATOM 570 C ASP A 40 2.906 0.770 9.762 1.00 0.31 C ATOM 571 O ASP A 40 2.977 1.521 8.787 1.00 0.36 O ATOM 572 CB ASP A 40 4.122 0.621 11.928 1.00 0.48 C ATOM 573 CG ASP A 40 4.643 1.429 13.098 1.00 1.00 C ATOM 574 OD1 ASP A 40 5.367 2.421 12.866 1.00 1.92 O ATOM 575 OD2 ASP A 40 4.353 1.065 14.254 1.00 1.37 O ATOM 0 H ASP A 40 1.389 0.203 11.987 1.00 0.36 H new ATOM 0 HA ASP A 40 3.180 2.386 11.129 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.776 -0.348 12.289 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.940 0.429 11.234 1.00 0.48 H new ATOM 579 N TRP A 41 2.773 -0.541 9.650 1.00 0.25 N ATOM 580 CA TRP A 41 2.805 -1.200 8.355 1.00 0.20 C ATOM 581 C TRP A 41 1.408 -1.564 7.880 1.00 0.18 C ATOM 582 O TRP A 41 0.737 -2.409 8.477 1.00 0.25 O ATOM 583 CB TRP A 41 3.676 -2.457 8.421 1.00 0.23 C ATOM 584 CG TRP A 41 5.131 -2.164 8.620 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.804 -2.131 9.804 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.089 -1.853 7.603 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.125 -1.824 9.585 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.324 -1.646 8.243 1.00 0.25 C ATOM 589 CE3 TRP A 41 6.024 -1.730 6.214 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.482 -1.322 7.541 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.172 -1.409 5.519 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.388 -1.207 6.183 1.00 0.19 C ATOM 0 H TRP A 41 2.642 -1.171 10.441 1.00 0.25 H new ATOM 0 HA TRP A 41 3.234 -0.500 7.638 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.326 -3.090 9.236 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.550 -3.026 7.500 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.364 -2.319 10.772 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.842 -1.742 10.306 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.091 -1.883 5.692 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.421 -1.167 8.052 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.132 -1.312 4.444 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.269 -0.955 5.611 1.00 0.19 H new ATOM 602 N TRP A 42 0.973 -0.921 6.814 1.00 0.11 N ATOM 603 CA TRP A 42 -0.292 -1.255 6.187 1.00 0.10 C ATOM 604 C TRP A 42 -0.080 -2.354 5.166 1.00 0.09 C ATOM 605 O TRP A 42 1.039 -2.572 4.711 1.00 0.13 O ATOM 606 CB TRP A 42 -0.902 -0.039 5.502 1.00 0.12 C ATOM 607 CG TRP A 42 -1.502 0.958 6.444 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.471 0.944 7.807 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.229 2.121 6.076 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.125 2.044 8.305 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.597 2.786 7.256 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.591 2.663 4.856 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.315 3.977 7.245 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.305 3.846 4.836 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.659 4.495 6.027 1.00 0.30 C ATOM 0 H TRP A 42 1.480 -0.160 6.362 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.978 -1.595 6.963 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.132 0.455 4.910 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.672 -0.375 4.807 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -1.001 0.179 8.407 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.240 2.271 9.293 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.320 2.170 3.934 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.590 4.474 8.163 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.595 4.277 3.889 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.213 5.421 5.982 1.00 0.30 H new ATOM 625 N LYS A 43 -1.150 -3.027 4.797 1.00 0.08 N ATOM 626 CA LYS A 43 -1.060 -4.113 3.840 1.00 0.09 C ATOM 627 C LYS A 43 -1.762 -3.690 2.571 1.00 0.08 C ATOM 628 O LYS A 43 -2.918 -3.272 2.611 1.00 0.08 O ATOM 629 CB LYS A 43 -1.692 -5.395 4.386 1.00 0.11 C ATOM 630 CG LYS A 43 -1.157 -6.664 3.736 1.00 0.16 C ATOM 631 CD LYS A 43 -1.840 -7.896 4.313 1.00 0.20 C ATOM 632 CE LYS A 43 -1.355 -9.193 3.669 1.00 0.25 C ATOM 633 NZ LYS A 43 0.038 -9.533 4.064 1.00 1.07 N ATOM 0 H LYS A 43 -2.091 -2.843 5.144 1.00 0.08 H new ATOM 0 HA LYS A 43 -0.010 -4.326 3.643 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.518 -5.446 5.461 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.771 -5.349 4.239 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.320 -6.623 2.659 1.00 0.16 H new ATOM 0 HG3 LYS A 43 -0.081 -6.732 3.893 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.658 -7.938 5.387 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.918 -7.807 4.175 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -2.020 -10.008 3.954 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.410 -9.100 2.584 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.323 -10.420 3.603 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.679 -8.768 3.770 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.088 -9.648 5.096 1.00 1.07 H new ATOM 643 N VAL A 44 -1.065 -3.768 1.461 1.00 0.11 N ATOM 644 CA VAL A 44 -1.624 -3.358 0.189 1.00 0.12 C ATOM 645 C VAL A 44 -1.327 -4.392 -0.876 1.00 0.13 C ATOM 646 O VAL A 44 -0.412 -5.205 -0.730 1.00 0.20 O ATOM 647 CB VAL A 44 -1.074 -1.987 -0.267 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.529 -0.880 0.672 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.442 -2.023 -0.349 1.00 0.13 C ATOM 0 H VAL A 44 -0.106 -4.113 1.411 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.701 -3.267 0.327 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.471 -1.776 -1.260 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.129 0.075 0.330 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.618 -0.835 0.681 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.166 -1.085 1.679 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.812 -1.050 -0.671 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.854 -2.261 0.632 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.750 -2.784 -1.066 1.00 0.13 H new ATOM 659 N GLU A 45 -2.120 -4.373 -1.927 1.00 0.16 N ATOM 660 CA GLU A 45 -1.870 -5.215 -3.074 1.00 0.17 C ATOM 661 C GLU A 45 -1.519 -4.348 -4.267 1.00 0.17 C ATOM 662 O GLU A 45 -2.256 -3.421 -4.614 1.00 0.18 O ATOM 663 CB GLU A 45 -3.081 -6.075 -3.405 1.00 0.24 C ATOM 664 CG GLU A 45 -2.820 -7.023 -4.564 1.00 0.36 C ATOM 665 CD GLU A 45 -4.062 -7.738 -5.032 1.00 0.54 C ATOM 666 OE1 GLU A 45 -4.423 -8.771 -4.438 1.00 0.63 O ATOM 667 OE2 GLU A 45 -4.676 -7.273 -6.009 1.00 0.77 O ATOM 0 H GLU A 45 -2.946 -3.780 -2.009 1.00 0.16 H new ATOM 0 HA GLU A 45 -1.039 -5.879 -2.837 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.365 -6.652 -2.525 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.925 -5.430 -3.650 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.395 -6.462 -5.396 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.075 -7.760 -4.263 1.00 0.36 H new ATOM 672 N VAL A 46 -0.383 -4.637 -4.870 1.00 0.20 N ATOM 673 CA VAL A 46 0.080 -3.904 -6.032 1.00 0.23 C ATOM 674 C VAL A 46 0.547 -4.907 -7.070 1.00 0.32 C ATOM 675 O VAL A 46 1.252 -5.854 -6.723 1.00 0.39 O ATOM 676 CB VAL A 46 1.238 -2.943 -5.678 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.236 -1.719 -6.578 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.182 -2.529 -4.219 1.00 0.25 C ATOM 0 H VAL A 46 0.243 -5.384 -4.570 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.740 -3.298 -6.417 1.00 0.23 H new ATOM 0 HB VAL A 46 2.170 -3.484 -5.844 1.00 0.24 H new ATOM 0 HG11 VAL A 46 2.062 -1.064 -6.303 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.350 -2.031 -7.616 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.294 -1.183 -6.461 1.00 0.27 H new ATOM 0 HG21 VAL A 46 2.009 -1.853 -4.000 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.237 -2.022 -4.021 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.259 -3.413 -3.587 1.00 0.25 H new ATOM 688 N ASN A 47 0.125 -4.709 -8.318 1.00 0.46 N ATOM 689 CA ASN A 47 0.380 -5.634 -9.430 1.00 0.62 C ATOM 690 C ASN A 47 -0.093 -7.056 -9.092 1.00 0.56 C ATOM 691 O ASN A 47 -1.225 -7.426 -9.412 1.00 0.64 O ATOM 692 CB ASN A 47 1.854 -5.587 -9.953 1.00 0.79 C ATOM 693 CG ASN A 47 2.948 -5.983 -8.957 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.277 -7.161 -8.807 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.553 -5.002 -8.301 1.00 0.84 N ATOM 0 H ASN A 47 -0.414 -3.888 -8.593 1.00 0.46 H new ATOM 0 HA ASN A 47 -0.222 -5.287 -10.270 1.00 0.62 H new ATOM 0 HB2 ASN A 47 1.929 -6.243 -10.820 1.00 0.79 H new ATOM 0 HB3 ASN A 47 2.060 -4.575 -10.301 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.311 -5.214 -7.653 1.00 0.84 H new ATOM 0 HD22 ASN A 47 3.260 -4.036 -8.445 1.00 0.84 H new ATOM 701 N ASP A 48 0.737 -7.838 -8.429 1.00 0.53 N ATOM 702 CA ASP A 48 0.367 -9.186 -8.031 1.00 0.55 C ATOM 703 C ASP A 48 0.957 -9.503 -6.662 1.00 0.54 C ATOM 704 O ASP A 48 0.752 -10.586 -6.115 1.00 0.72 O ATOM 705 CB ASP A 48 0.859 -10.199 -9.071 1.00 0.68 C ATOM 706 CG ASP A 48 0.259 -11.584 -8.893 1.00 1.24 C ATOM 707 OD1 ASP A 48 -0.895 -11.792 -9.315 1.00 2.13 O ATOM 708 OD2 ASP A 48 0.955 -12.485 -8.368 1.00 1.63 O ATOM 0 H ASP A 48 1.679 -7.562 -8.152 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.719 -9.252 -7.970 1.00 0.55 H new ATOM 0 HB2 ASP A 48 0.617 -9.832 -10.068 1.00 0.68 H new ATOM 0 HB3 ASP A 48 1.945 -10.271 -9.012 1.00 0.68 H new ATOM 712 N ARG A 49 1.674 -8.536 -6.098 1.00 0.43 N ATOM 713 CA ARG A 49 2.386 -8.745 -4.851 1.00 0.48 C ATOM 714 C ARG A 49 1.661 -8.057 -3.704 1.00 0.34 C ATOM 715 O ARG A 49 1.501 -6.836 -3.694 1.00 0.31 O ATOM 716 CB ARG A 49 3.832 -8.229 -4.968 1.00 0.65 C ATOM 717 CG ARG A 49 4.733 -8.618 -3.801 1.00 1.12 C ATOM 718 CD ARG A 49 6.181 -8.832 -4.239 1.00 1.33 C ATOM 719 NE ARG A 49 6.833 -7.595 -4.682 1.00 1.21 N ATOM 720 CZ ARG A 49 7.270 -7.388 -5.924 1.00 1.15 C ATOM 721 NH1 ARG A 49 7.030 -8.275 -6.880 1.00 1.54 N ATOM 722 NH2 ARG A 49 7.952 -6.287 -6.200 1.00 1.51 N ATOM 0 H ARG A 49 1.775 -7.599 -6.489 1.00 0.43 H new ATOM 0 HA ARG A 49 2.418 -9.814 -4.643 1.00 0.48 H new ATOM 0 HB2 ARG A 49 4.268 -8.610 -5.891 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.812 -7.142 -5.050 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.696 -7.839 -3.040 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.355 -9.531 -3.341 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.747 -9.258 -3.410 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.206 -9.560 -5.050 1.00 1.33 H new ATOM 0 HE ARG A 49 6.960 -6.848 -3.999 1.00 1.21 H new ATOM 0 HH11 ARG A 49 6.507 -9.125 -6.668 1.00 1.54 H new ATOM 0 HH12 ARG A 49 7.369 -8.108 -7.828 1.00 1.54 H new ATOM 0 HH21 ARG A 49 8.139 -5.605 -5.465 1.00 1.51 H new ATOM 0 HH22 ARG A 49 8.290 -6.121 -7.148 1.00 1.51 H new ATOM 733 N GLN A 50 1.206 -8.857 -2.756 1.00 0.32 N ATOM 734 CA GLN A 50 0.552 -8.347 -1.564 1.00 0.28 C ATOM 735 C GLN A 50 1.564 -8.301 -0.433 1.00 0.29 C ATOM 736 O GLN A 50 2.287 -9.268 -0.200 1.00 0.61 O ATOM 737 CB GLN A 50 -0.628 -9.242 -1.165 1.00 0.45 C ATOM 738 CG GLN A 50 -1.601 -9.552 -2.296 1.00 0.79 C ATOM 739 CD GLN A 50 -2.626 -10.595 -1.900 1.00 1.58 C ATOM 740 OE1 GLN A 50 -2.358 -11.461 -1.068 1.00 2.23 O ATOM 741 NE2 GLN A 50 -3.804 -10.526 -2.494 1.00 1.90 N ATOM 0 H GLN A 50 1.279 -9.874 -2.790 1.00 0.32 H new ATOM 0 HA GLN A 50 0.168 -7.347 -1.768 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -0.238 -10.181 -0.772 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.175 -8.760 -0.355 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -2.113 -8.637 -2.594 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -1.045 -9.903 -3.165 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -3.988 -9.793 -3.179 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -4.530 -11.206 -2.268 1.00 1.90 H new ATOM 748 N GLY A 51 1.624 -7.182 0.260 1.00 0.16 N ATOM 749 CA GLY A 51 2.606 -7.028 1.306 1.00 0.14 C ATOM 750 C GLY A 51 2.383 -5.772 2.107 1.00 0.13 C ATOM 751 O GLY A 51 1.305 -5.178 2.053 1.00 0.18 O ATOM 0 H GLY A 51 1.012 -6.378 0.119 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.569 -7.892 1.969 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.603 -7.006 0.867 1.00 0.14 H new ATOM 755 N PHE A 52 3.399 -5.357 2.839 1.00 0.09 N ATOM 756 CA PHE A 52 3.290 -4.189 3.688 1.00 0.09 C ATOM 757 C PHE A 52 3.972 -2.970 3.073 1.00 0.10 C ATOM 758 O PHE A 52 4.915 -3.086 2.276 1.00 0.13 O ATOM 759 CB PHE A 52 3.882 -4.470 5.074 1.00 0.11 C ATOM 760 CG PHE A 52 3.071 -5.420 5.915 1.00 0.15 C ATOM 761 CD1 PHE A 52 1.823 -5.052 6.403 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.566 -6.672 6.243 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.090 -5.910 7.197 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.833 -7.537 7.035 1.00 0.34 C ATOM 765 CZ PHE A 52 1.593 -7.155 7.512 1.00 0.30 C ATOM 0 H PHE A 52 4.311 -5.813 2.862 1.00 0.09 H new ATOM 0 HA PHE A 52 2.228 -3.965 3.788 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.885 -4.878 4.951 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.985 -3.526 5.610 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.421 -4.080 6.157 1.00 0.27 H new ATOM 0 HD2 PHE A 52 4.535 -6.976 5.876 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.123 -5.607 7.571 1.00 0.32 H new ATOM 0 HE2 PHE A 52 3.229 -8.511 7.281 1.00 0.34 H new ATOM 0 HZ PHE A 52 1.019 -7.830 8.130 1.00 0.30 H new ATOM 774 N VAL A 53 3.445 -1.806 3.437 1.00 0.09 N ATOM 775 CA VAL A 53 4.036 -0.514 3.106 1.00 0.10 C ATOM 776 C VAL A 53 3.926 0.408 4.320 1.00 0.09 C ATOM 777 O VAL A 53 3.156 0.125 5.241 1.00 0.12 O ATOM 778 CB VAL A 53 3.333 0.166 1.904 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.557 -0.614 0.626 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.846 0.343 2.168 1.00 0.13 C ATOM 0 H VAL A 53 2.583 -1.732 3.978 1.00 0.09 H new ATOM 0 HA VAL A 53 5.076 -0.689 2.832 1.00 0.10 H new ATOM 0 HB VAL A 53 3.777 1.154 1.780 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.052 -0.113 -0.200 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.625 -0.671 0.417 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.155 -1.621 0.739 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.378 0.822 1.308 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.387 -0.632 2.334 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.705 0.965 3.052 1.00 0.13 H new ATOM 790 N PRO A 54 4.689 1.507 4.357 1.00 0.11 N ATOM 791 CA PRO A 54 4.552 2.497 5.415 1.00 0.11 C ATOM 792 C PRO A 54 3.272 3.306 5.250 1.00 0.12 C ATOM 793 O PRO A 54 2.966 3.783 4.154 1.00 0.12 O ATOM 794 CB PRO A 54 5.774 3.401 5.272 1.00 0.12 C ATOM 795 CG PRO A 54 6.594 2.848 4.147 1.00 0.28 C ATOM 796 CD PRO A 54 5.730 1.869 3.391 1.00 0.18 C ATOM 0 HA PRO A 54 4.495 2.028 6.397 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.473 4.427 5.062 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.350 3.421 6.197 1.00 0.12 H new ATOM 0 HG2 PRO A 54 6.931 3.649 3.489 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.487 2.354 4.531 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.305 2.320 2.494 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.300 0.997 3.070 1.00 0.18 H new ATOM 801 N ALA A 55 2.536 3.456 6.342 1.00 0.13 N ATOM 802 CA ALA A 55 1.267 4.178 6.338 1.00 0.16 C ATOM 803 C ALA A 55 1.445 5.615 5.864 1.00 0.17 C ATOM 804 O ALA A 55 0.537 6.206 5.284 1.00 0.30 O ATOM 805 CB ALA A 55 0.655 4.158 7.731 1.00 0.20 C ATOM 0 H ALA A 55 2.799 3.083 7.254 1.00 0.13 H new ATOM 0 HA ALA A 55 0.596 3.677 5.640 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.291 4.699 7.720 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.480 3.126 8.037 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.337 4.635 8.435 1.00 0.20 H new ATOM 811 N ALA A 56 2.627 6.164 6.096 1.00 0.12 N ATOM 812 CA ALA A 56 2.914 7.549 5.752 1.00 0.13 C ATOM 813 C ALA A 56 3.251 7.707 4.270 1.00 0.14 C ATOM 814 O ALA A 56 3.441 8.821 3.788 1.00 0.27 O ATOM 815 CB ALA A 56 4.058 8.060 6.608 1.00 0.14 C ATOM 0 H ALA A 56 3.409 5.668 6.524 1.00 0.12 H new ATOM 0 HA ALA A 56 2.018 8.138 5.947 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.271 9.097 6.349 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.781 7.999 7.660 1.00 0.14 H new ATOM 0 HB3 ALA A 56 4.945 7.452 6.431 1.00 0.14 H new ATOM 821 N TYR A 57 3.324 6.595 3.552 1.00 0.10 N ATOM 822 CA TYR A 57 3.700 6.625 2.139 1.00 0.11 C ATOM 823 C TYR A 57 2.483 6.501 1.239 1.00 0.11 C ATOM 824 O TYR A 57 2.548 6.796 0.043 1.00 0.16 O ATOM 825 CB TYR A 57 4.717 5.525 1.809 1.00 0.12 C ATOM 826 CG TYR A 57 6.143 5.881 2.180 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.429 6.444 3.415 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.196 5.660 1.301 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.725 6.779 3.764 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.492 5.992 1.642 1.00 0.26 C ATOM 831 CZ TYR A 57 8.766 6.520 2.847 1.00 0.31 C ATOM 832 OH TYR A 57 10.044 6.881 3.208 1.00 0.39 O ATOM 0 H TYR A 57 3.130 5.663 3.919 1.00 0.10 H new ATOM 0 HA TYR A 57 4.167 7.592 1.952 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.433 4.611 2.331 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.672 5.309 0.741 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.627 6.624 4.115 1.00 0.22 H new ATOM 0 HD2 TYR A 57 6.997 5.221 0.334 1.00 0.19 H new ATOM 0 HE1 TYR A 57 7.937 7.231 4.722 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.291 5.826 0.935 1.00 0.26 H new ATOM 0 HH TYR A 57 10.666 6.646 2.488 1.00 0.39 H new ATOM 841 N VAL A 58 1.375 6.061 1.808 1.00 0.10 N ATOM 842 CA VAL A 58 0.143 5.934 1.055 1.00 0.09 C ATOM 843 C VAL A 58 -0.950 6.814 1.653 1.00 0.12 C ATOM 844 O VAL A 58 -0.973 7.065 2.859 1.00 0.18 O ATOM 845 CB VAL A 58 -0.326 4.467 0.993 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.713 3.617 0.279 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.591 3.918 2.386 1.00 0.18 C ATOM 0 H VAL A 58 1.304 5.786 2.788 1.00 0.10 H new ATOM 0 HA VAL A 58 0.343 6.269 0.037 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.261 4.431 0.434 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.372 2.582 0.240 1.00 0.14 H new ATOM 0 HG12 VAL A 58 0.854 3.991 -0.735 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.658 3.668 0.819 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.920 2.882 2.312 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.324 3.967 2.976 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.367 4.512 2.870 1.00 0.18 H new ATOM 857 N LYS A 59 -1.837 7.296 0.800 1.00 0.10 N ATOM 858 CA LYS A 59 -2.903 8.191 1.223 1.00 0.14 C ATOM 859 C LYS A 59 -4.253 7.503 1.090 1.00 0.13 C ATOM 860 O LYS A 59 -4.483 6.746 0.145 1.00 0.13 O ATOM 861 CB LYS A 59 -2.888 9.463 0.370 1.00 0.20 C ATOM 862 CG LYS A 59 -3.929 10.500 0.763 1.00 0.26 C ATOM 863 CD LYS A 59 -4.059 11.576 -0.305 1.00 0.72 C ATOM 864 CE LYS A 59 -5.079 12.638 0.072 1.00 0.75 C ATOM 865 NZ LYS A 59 -4.575 13.557 1.125 1.00 1.40 N ATOM 0 H LYS A 59 -1.841 7.081 -0.197 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.741 8.456 2.268 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.899 9.917 0.435 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -3.044 9.187 -0.673 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.893 10.014 0.913 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.651 10.957 1.713 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -3.089 12.047 -0.464 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -4.349 11.115 -1.249 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -5.344 13.215 -0.814 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.991 12.154 0.421 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -5.305 14.263 1.348 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -4.347 13.012 1.981 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -3.719 14.040 0.784 1.00 1.40 H new ATOM 875 N LYS A 60 -5.135 7.761 2.039 1.00 0.19 N ATOM 876 CA LYS A 60 -6.487 7.237 1.977 1.00 0.26 C ATOM 877 C LYS A 60 -7.252 7.906 0.849 1.00 0.30 C ATOM 878 O LYS A 60 -7.519 9.107 0.899 1.00 0.43 O ATOM 879 CB LYS A 60 -7.242 7.481 3.287 1.00 0.37 C ATOM 880 CG LYS A 60 -6.671 6.765 4.500 1.00 0.58 C ATOM 881 CD LYS A 60 -7.044 5.290 4.531 1.00 0.38 C ATOM 882 CE LYS A 60 -8.551 5.074 4.389 1.00 0.68 C ATOM 883 NZ LYS A 60 -8.950 3.683 4.738 1.00 1.32 N ATOM 0 H LYS A 60 -4.939 8.331 2.862 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.414 6.163 1.804 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.254 8.552 3.488 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.278 7.170 3.155 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.585 6.863 4.499 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -7.033 7.248 5.408 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.526 4.769 3.726 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.702 4.850 5.468 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -9.080 5.776 5.034 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -8.854 5.292 3.365 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -9.505 3.275 3.959 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -8.099 3.107 4.895 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -9.526 3.694 5.604 1.00 1.32 H new ATOM 893 N LEU A 61 -7.600 7.136 -0.165 1.00 0.26 N ATOM 894 CA LEU A 61 -8.469 7.631 -1.223 1.00 0.31 C ATOM 895 C LEU A 61 -9.922 7.401 -0.826 1.00 0.43 C ATOM 896 O LEU A 61 -10.817 7.341 -1.668 1.00 0.60 O ATOM 897 CB LEU A 61 -8.157 6.934 -2.551 1.00 0.29 C ATOM 898 CG LEU A 61 -6.823 7.305 -3.219 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.548 6.357 -4.372 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.840 8.745 -3.724 1.00 0.35 C ATOM 0 H LEU A 61 -7.297 6.169 -0.281 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.296 8.699 -1.359 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.167 5.857 -2.383 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -8.963 7.155 -3.251 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.032 7.217 -2.475 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.602 6.622 -4.844 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.493 5.335 -3.997 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.352 6.432 -5.104 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.883 8.978 -4.191 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.640 8.865 -4.455 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.009 9.422 -2.887 1.00 0.35 H new ATOM 911 N ASP A 62 -10.132 7.292 0.479 1.00 0.49 N ATOM 912 CA ASP A 62 -11.445 7.054 1.053 1.00 0.64 C ATOM 913 C ASP A 62 -11.800 8.177 2.016 1.00 0.71 C ATOM 914 O ASP A 62 -11.281 8.170 3.149 1.00 1.41 O ATOM 915 CB ASP A 62 -11.469 5.717 1.795 1.00 0.72 C ATOM 916 CG ASP A 62 -12.795 5.461 2.484 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.849 5.658 1.844 1.00 1.00 O ATOM 918 OD2 ASP A 62 -12.788 5.076 3.672 1.00 1.11 O ATOM 919 OXT ASP A 62 -12.583 9.068 1.633 1.00 1.24 O ATOM 0 H ASP A 62 -9.388 7.367 1.173 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.176 7.023 0.245 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.267 4.910 1.090 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.669 5.701 2.535 1.00 0.72 H new