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 36 SER OG : rot 100:sc= 0.204 USER MOD Set 1.2: A 60 LYS NZ :NH3+ 172:sc= 0.177 (180deg=-0.286) USER MOD Set 2.1: A 16 GLN :FLIP amide:sc= -0.639 F(o=-1.9,f=-0.056) USER MOD Set 2.2: A 24 THR OG1 : rot 94:sc= 0.583 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -164:sc= 1.25 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -87:sc= 1.23 USER MOD Single : A 25 MET CE :methyl -110:sc= -0.271 (180deg=-1.26) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -178:sc= 1.3 (180deg=1.29) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -6.06! C(o=-6.1!,f=-5.7!) USER MOD Single : A 37 THR OG1 : rot -38:sc= 0.0949 USER MOD Single : A 38 ASN :FLIP amide:sc= -0.763 F(o=-1.4,f=-0.76) USER MOD Single : A 39 LYS NZ :NH3+ -175:sc= 1.05 (180deg=1) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -1.51! C(o=-1.5!,f=-6.1!) USER MOD Single : A 50 GLN : amide:sc= 1.13 K(o=1.1,f=-1.5!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.165) USER MOD ----------------------------------------------------------------- ATOM 94 N LEU A 8 -9.060 1.755 -1.260 1.00 0.38 N ATOM 95 CA LEU A 8 -8.091 2.222 -2.255 1.00 0.31 C ATOM 96 C LEU A 8 -7.173 3.298 -1.668 1.00 0.29 C ATOM 97 O LEU A 8 -7.620 4.357 -1.224 1.00 0.42 O ATOM 98 CB LEU A 8 -8.784 2.744 -3.522 1.00 0.33 C ATOM 99 CG LEU A 8 -9.462 1.682 -4.397 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.262 2.341 -5.510 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.424 0.735 -4.985 1.00 0.65 C ATOM 0 HA LEU A 8 -7.482 1.363 -2.537 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.534 3.478 -3.227 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -8.045 3.269 -4.127 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.144 1.106 -3.772 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.736 1.573 -6.121 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -11.028 2.984 -5.076 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.596 2.939 -6.132 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -8.922 -0.012 -5.603 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.720 1.300 -5.596 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -7.886 0.238 -4.178 1.00 0.65 H new ATOM 112 N VAL A 9 -5.880 3.018 -1.649 1.00 0.16 N ATOM 113 CA VAL A 9 -4.912 3.984 -1.165 1.00 0.14 C ATOM 114 C VAL A 9 -4.041 4.472 -2.310 1.00 0.12 C ATOM 115 O VAL A 9 -3.724 3.723 -3.233 1.00 0.15 O ATOM 116 CB VAL A 9 -4.025 3.428 -0.026 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.798 3.375 1.292 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.487 2.052 -0.388 1.00 0.15 C ATOM 0 H VAL A 9 -5.479 2.134 -1.962 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.479 4.817 -0.750 1.00 0.14 H new ATOM 0 HB VAL A 9 -3.180 4.104 0.105 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -4.152 2.981 2.077 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -5.126 4.379 1.562 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.668 2.728 1.178 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.866 1.679 0.426 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.319 1.368 -0.553 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.890 2.122 -1.297 1.00 0.15 H new ATOM 128 N LEU A 10 -3.682 5.733 -2.251 1.00 0.11 N ATOM 129 CA LEU A 10 -2.900 6.359 -3.295 1.00 0.10 C ATOM 130 C LEU A 10 -1.430 6.431 -2.888 1.00 0.08 C ATOM 131 O LEU A 10 -1.097 6.980 -1.834 1.00 0.10 O ATOM 132 CB LEU A 10 -3.470 7.754 -3.580 1.00 0.12 C ATOM 133 CG LEU A 10 -2.516 8.744 -4.241 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.215 8.326 -5.670 1.00 0.16 C ATOM 135 CD2 LEU A 10 -3.093 10.152 -4.196 1.00 0.17 C ATOM 0 H LEU A 10 -3.923 6.355 -1.479 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.957 5.764 -4.206 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.347 7.643 -4.218 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.813 8.184 -2.639 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.578 8.743 -3.685 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.533 9.045 -6.123 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.754 7.338 -5.671 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.142 8.294 -6.243 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.399 10.845 -4.672 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -4.046 10.172 -4.725 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.248 10.449 -3.159 1.00 0.17 H new ATOM 146 N ALA A 11 -0.561 5.843 -3.704 1.00 0.07 N ATOM 147 CA ALA A 11 0.873 5.895 -3.462 1.00 0.08 C ATOM 148 C ALA A 11 1.406 7.301 -3.718 1.00 0.08 C ATOM 149 O ALA A 11 1.466 7.753 -4.864 1.00 0.10 O ATOM 150 CB ALA A 11 1.588 4.878 -4.344 1.00 0.10 C ATOM 0 H ALA A 11 -0.828 5.324 -4.541 1.00 0.07 H new ATOM 0 HA ALA A 11 1.064 5.645 -2.418 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.661 4.924 -4.156 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.222 3.877 -4.115 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.393 5.105 -5.392 1.00 0.10 H new ATOM 156 N LEU A 12 1.767 7.998 -2.647 1.00 0.11 N ATOM 157 CA LEU A 12 2.263 9.366 -2.756 1.00 0.11 C ATOM 158 C LEU A 12 3.725 9.369 -3.148 1.00 0.11 C ATOM 159 O LEU A 12 4.163 10.185 -3.960 1.00 0.11 O ATOM 160 CB LEU A 12 2.115 10.099 -1.425 1.00 0.15 C ATOM 161 CG LEU A 12 0.728 10.028 -0.781 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.763 10.644 0.607 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.302 10.735 -1.651 1.00 0.15 C ATOM 0 H LEU A 12 1.726 7.639 -1.693 1.00 0.11 H new ATOM 0 HA LEU A 12 1.674 9.873 -3.521 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.843 9.691 -0.723 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.372 11.147 -1.578 1.00 0.15 H new ATOM 0 HG LEU A 12 0.439 8.981 -0.691 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.229 10.588 1.055 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.474 10.099 1.229 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.070 11.687 0.534 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.282 10.674 -1.177 1.00 0.15 H new ATOM 0 HD22 LEU A 12 -0.021 11.781 -1.770 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.342 10.256 -2.629 1.00 0.15 H new ATOM 174 N TYR A 13 4.479 8.455 -2.561 1.00 0.14 N ATOM 175 CA TYR A 13 5.912 8.398 -2.778 1.00 0.13 C ATOM 176 C TYR A 13 6.274 7.048 -3.376 1.00 0.15 C ATOM 177 O TYR A 13 5.538 6.076 -3.203 1.00 0.21 O ATOM 178 CB TYR A 13 6.669 8.605 -1.452 1.00 0.15 C ATOM 179 CG TYR A 13 6.047 9.633 -0.521 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.660 10.893 -0.974 1.00 0.20 C ATOM 181 CD2 TYR A 13 5.844 9.335 0.819 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.093 11.816 -0.119 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.277 10.255 1.680 1.00 0.25 C ATOM 184 CZ TYR A 13 4.906 11.496 1.206 1.00 0.24 C ATOM 185 OH TYR A 13 4.336 12.416 2.058 1.00 0.28 O ATOM 0 H TYR A 13 4.119 7.740 -1.928 1.00 0.14 H new ATOM 0 HA TYR A 13 6.200 9.194 -3.465 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.728 7.650 -0.930 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.691 8.909 -1.676 1.00 0.15 H new ATOM 0 HD1 TYR A 13 5.806 11.152 -2.012 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.135 8.366 1.196 1.00 0.21 H new ATOM 0 HE1 TYR A 13 4.797 12.787 -0.489 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.125 10.004 2.719 1.00 0.25 H new ATOM 0 HH TYR A 13 4.274 12.034 2.958 1.00 0.28 H new ATOM 194 N ASP A 14 7.390 6.984 -4.086 1.00 0.15 N ATOM 195 CA ASP A 14 7.849 5.728 -4.651 1.00 0.17 C ATOM 196 C ASP A 14 8.603 4.949 -3.591 1.00 0.15 C ATOM 197 O ASP A 14 9.403 5.510 -2.842 1.00 0.27 O ATOM 198 CB ASP A 14 8.708 5.948 -5.909 1.00 0.24 C ATOM 199 CG ASP A 14 9.784 7.002 -5.749 1.00 0.78 C ATOM 200 OD1 ASP A 14 10.885 6.651 -5.270 1.00 1.47 O ATOM 201 OD2 ASP A 14 9.535 8.183 -6.058 1.00 0.97 O ATOM 0 H ASP A 14 7.991 7.784 -4.283 1.00 0.15 H new ATOM 0 HA ASP A 14 6.982 5.148 -4.969 1.00 0.17 H new ATOM 0 HB2 ASP A 14 9.178 5.004 -6.184 1.00 0.24 H new ATOM 0 HB3 ASP A 14 8.056 6.232 -6.735 1.00 0.24 H new ATOM 205 N TYR A 15 8.321 3.662 -3.507 1.00 0.10 N ATOM 206 CA TYR A 15 8.835 2.852 -2.421 1.00 0.10 C ATOM 207 C TYR A 15 9.423 1.549 -2.940 1.00 0.11 C ATOM 208 O TYR A 15 8.809 0.864 -3.758 1.00 0.18 O ATOM 209 CB TYR A 15 7.712 2.555 -1.429 1.00 0.10 C ATOM 210 CG TYR A 15 8.172 1.858 -0.172 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.842 2.550 0.829 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.928 0.507 0.018 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.264 1.910 1.973 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.346 -0.138 1.156 1.00 0.17 C ATOM 215 CZ TYR A 15 9.019 0.587 2.144 1.00 0.19 C ATOM 216 OH TYR A 15 9.430 -0.075 3.277 1.00 0.22 O ATOM 0 H TYR A 15 7.740 3.157 -4.177 1.00 0.10 H new ATOM 0 HA TYR A 15 9.629 3.408 -1.923 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.225 3.491 -1.156 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.961 1.937 -1.921 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.035 3.606 0.708 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.400 -0.049 -0.743 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.791 2.463 2.736 1.00 0.19 H new ATOM 0 HE2 TYR A 15 8.157 -1.193 1.286 1.00 0.17 H new ATOM 0 HH TYR A 15 9.407 -1.042 3.118 1.00 0.22 H new ATOM 225 N GLN A 16 10.612 1.219 -2.461 1.00 0.17 N ATOM 226 CA GLN A 16 11.230 -0.057 -2.773 1.00 0.19 C ATOM 227 C GLN A 16 11.154 -0.984 -1.571 1.00 0.19 C ATOM 228 O GLN A 16 11.515 -0.603 -0.456 1.00 0.24 O ATOM 229 CB GLN A 16 12.695 0.112 -3.183 1.00 0.25 C ATOM 230 CG GLN A 16 12.980 -0.205 -4.647 1.00 0.78 C ATOM 231 CD GLN A 16 12.448 -1.562 -5.095 1.00 0.50 C ATOM 232 OE1 GLN A 16 12.293 -2.500 -4.163 1.00 0.50 O flip ATOM 233 NE2 GLN A 16 12.156 -1.761 -6.277 1.00 0.45 N flip ATOM 0 H GLN A 16 11.169 1.820 -1.853 1.00 0.17 H new ATOM 0 HA GLN A 16 10.683 -0.488 -3.611 1.00 0.19 H new ATOM 0 HB2 GLN A 16 13.000 1.139 -2.980 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.311 -0.534 -2.557 1.00 0.25 H new ATOM 0 HG2 GLN A 16 12.538 0.572 -5.271 1.00 0.78 H new ATOM 0 HG3 GLN A 16 14.057 -0.174 -4.813 1.00 0.78 H new ATOM 0 HE21 GLN A 16 12.287 -1.021 -6.966 1.00 0.45 H new ATOM 0 HE22 GLN A 16 11.784 -2.666 -6.565 1.00 0.45 H new ATOM 240 N GLU A 17 10.668 -2.191 -1.800 1.00 0.19 N ATOM 241 CA GLU A 17 10.631 -3.204 -0.759 1.00 0.21 C ATOM 242 C GLU A 17 12.038 -3.730 -0.477 1.00 0.29 C ATOM 243 O GLU A 17 12.754 -4.150 -1.391 1.00 0.33 O ATOM 244 CB GLU A 17 9.687 -4.349 -1.155 1.00 0.20 C ATOM 245 CG GLU A 17 10.188 -5.226 -2.294 1.00 0.24 C ATOM 246 CD GLU A 17 9.089 -6.062 -2.908 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.268 -5.499 -3.668 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.049 -7.281 -2.654 1.00 0.48 O ATOM 0 H GLU A 17 10.293 -2.494 -2.699 1.00 0.19 H new ATOM 0 HA GLU A 17 10.248 -2.750 0.155 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.514 -4.977 -0.281 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.724 -3.925 -1.439 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.634 -4.596 -3.064 1.00 0.24 H new ATOM 0 HG3 GLU A 17 10.975 -5.882 -1.923 1.00 0.24 H new ATOM 253 N LYS A 18 12.443 -3.667 0.780 1.00 0.35 N ATOM 254 CA LYS A 18 13.745 -4.179 1.181 1.00 0.46 C ATOM 255 C LYS A 18 13.635 -5.648 1.579 1.00 0.44 C ATOM 256 O LYS A 18 14.639 -6.337 1.758 1.00 0.57 O ATOM 257 CB LYS A 18 14.309 -3.352 2.340 1.00 0.58 C ATOM 258 CG LYS A 18 14.401 -1.867 2.028 1.00 1.30 C ATOM 259 CD LYS A 18 14.933 -1.080 3.216 1.00 1.26 C ATOM 260 CE LYS A 18 16.363 -1.471 3.558 1.00 2.20 C ATOM 261 NZ LYS A 18 16.849 -0.766 4.773 1.00 3.04 N ATOM 0 H LYS A 18 11.892 -3.268 1.540 1.00 0.35 H new ATOM 0 HA LYS A 18 14.427 -4.098 0.335 1.00 0.46 H new ATOM 0 HB2 LYS A 18 13.680 -3.494 3.219 1.00 0.58 H new ATOM 0 HB3 LYS A 18 15.301 -3.725 2.595 1.00 0.58 H new ATOM 0 HG2 LYS A 18 15.053 -1.715 1.168 1.00 1.30 H new ATOM 0 HG3 LYS A 18 13.416 -1.490 1.752 1.00 1.30 H new ATOM 0 HD2 LYS A 18 14.891 -0.014 2.994 1.00 1.26 H new ATOM 0 HD3 LYS A 18 14.293 -1.251 4.081 1.00 1.26 H new ATOM 0 HE2 LYS A 18 16.418 -2.548 3.715 1.00 2.20 H new ATOM 0 HE3 LYS A 18 17.015 -1.238 2.716 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 17.827 -1.057 4.976 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 16.820 0.261 4.613 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 16.241 -1.008 5.581 1.00 3.04 H new ATOM 271 N SER A 19 12.404 -6.115 1.703 1.00 0.39 N ATOM 272 CA SER A 19 12.132 -7.488 2.065 1.00 0.40 C ATOM 273 C SER A 19 10.869 -7.951 1.340 1.00 0.36 C ATOM 274 O SER A 19 10.005 -7.130 1.038 1.00 0.29 O ATOM 275 CB SER A 19 11.961 -7.590 3.586 1.00 0.42 C ATOM 276 OG SER A 19 10.834 -6.849 4.027 1.00 0.85 O ATOM 0 H SER A 19 11.568 -5.550 1.555 1.00 0.39 H new ATOM 0 HA SER A 19 12.962 -8.130 1.770 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.847 -8.635 3.872 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.859 -7.220 4.081 1.00 0.42 H new ATOM 0 HG SER A 19 11.099 -5.921 4.196 1.00 0.85 H new ATOM 281 N PRO A 20 10.744 -9.255 1.036 1.00 0.45 N ATOM 282 CA PRO A 20 9.560 -9.807 0.348 1.00 0.48 C ATOM 283 C PRO A 20 8.257 -9.618 1.134 1.00 0.42 C ATOM 284 O PRO A 20 7.170 -9.904 0.629 1.00 0.66 O ATOM 285 CB PRO A 20 9.881 -11.298 0.203 1.00 0.62 C ATOM 286 CG PRO A 20 10.953 -11.562 1.206 1.00 0.63 C ATOM 287 CD PRO A 20 11.751 -10.295 1.299 1.00 0.56 C ATOM 0 HA PRO A 20 9.387 -9.297 -0.599 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.001 -11.912 0.395 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.219 -11.533 -0.806 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.526 -11.826 2.173 1.00 0.63 H new ATOM 0 HG3 PRO A 20 11.581 -12.397 0.896 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.208 -10.176 2.281 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.558 -10.271 0.567 1.00 0.56 H new ATOM 292 N ALA A 21 8.374 -9.151 2.371 1.00 0.28 N ATOM 293 CA ALA A 21 7.207 -8.853 3.193 1.00 0.24 C ATOM 294 C ALA A 21 6.683 -7.462 2.875 1.00 0.20 C ATOM 295 O ALA A 21 5.519 -7.151 3.125 1.00 0.28 O ATOM 296 CB ALA A 21 7.552 -8.963 4.668 1.00 0.27 C ATOM 0 H ALA A 21 9.268 -8.970 2.828 1.00 0.28 H new ATOM 0 HA ALA A 21 6.428 -9.581 2.967 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.669 -8.737 5.266 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.890 -9.976 4.888 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.345 -8.255 4.910 1.00 0.27 H new ATOM 302 N GLU A 22 7.555 -6.636 2.320 1.00 0.13 N ATOM 303 CA GLU A 22 7.200 -5.289 1.904 1.00 0.13 C ATOM 304 C GLU A 22 6.626 -5.316 0.492 1.00 0.16 C ATOM 305 O GLU A 22 6.447 -6.387 -0.094 1.00 0.26 O ATOM 306 CB GLU A 22 8.437 -4.391 1.936 1.00 0.15 C ATOM 307 CG GLU A 22 8.900 -4.000 3.326 1.00 0.19 C ATOM 308 CD GLU A 22 10.323 -3.483 3.329 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.559 -2.365 2.833 1.00 0.29 O ATOM 310 OE2 GLU A 22 11.215 -4.198 3.825 1.00 0.47 O ATOM 0 H GLU A 22 8.530 -6.881 2.145 1.00 0.13 H new ATOM 0 HA GLU A 22 6.451 -4.894 2.590 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.254 -4.902 1.426 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.226 -3.484 1.370 1.00 0.15 H new ATOM 0 HG2 GLU A 22 8.236 -3.234 3.727 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.827 -4.863 3.988 1.00 0.19 H new ATOM 315 N VAL A 23 6.347 -4.145 -0.057 1.00 0.15 N ATOM 316 CA VAL A 23 5.865 -4.045 -1.430 1.00 0.20 C ATOM 317 C VAL A 23 6.494 -2.862 -2.157 1.00 0.16 C ATOM 318 O VAL A 23 6.595 -1.759 -1.616 1.00 0.19 O ATOM 319 CB VAL A 23 4.311 -3.952 -1.502 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.851 -3.106 -2.674 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.680 -5.333 -1.599 1.00 0.96 C ATOM 0 H VAL A 23 6.445 -3.251 0.424 1.00 0.15 H new ATOM 0 HA VAL A 23 6.169 -4.964 -1.931 1.00 0.20 H new ATOM 0 HB VAL A 23 3.985 -3.473 -0.579 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.762 -3.066 -2.689 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.250 -2.097 -2.573 1.00 1.19 H new ATOM 0 HG13 VAL A 23 4.211 -3.546 -3.604 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.596 -5.235 -1.648 1.00 0.96 H new ATOM 0 HG22 VAL A 23 4.040 -5.835 -2.497 1.00 0.96 H new ATOM 0 HG23 VAL A 23 3.952 -5.920 -0.722 1.00 0.96 H new ATOM 331 N THR A 24 6.939 -3.121 -3.378 1.00 0.17 N ATOM 332 CA THR A 24 7.444 -2.082 -4.256 1.00 0.16 C ATOM 333 C THR A 24 6.284 -1.397 -4.959 1.00 0.13 C ATOM 334 O THR A 24 5.503 -2.041 -5.660 1.00 0.16 O ATOM 335 CB THR A 24 8.405 -2.657 -5.313 1.00 0.23 C ATOM 336 OG1 THR A 24 9.463 -3.377 -4.671 1.00 0.29 O ATOM 337 CG2 THR A 24 8.988 -1.549 -6.181 1.00 0.24 C ATOM 0 H THR A 24 6.959 -4.056 -3.785 1.00 0.17 H new ATOM 0 HA THR A 24 7.992 -1.364 -3.645 1.00 0.16 H new ATOM 0 HB THR A 24 7.841 -3.335 -5.954 1.00 0.23 H new ATOM 0 HG1 THR A 24 9.228 -4.327 -4.619 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.663 -1.982 -6.919 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.181 -1.024 -6.692 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.538 -0.847 -5.554 1.00 0.24 H new ATOM 345 N MET A 25 6.174 -0.097 -4.769 1.00 0.12 N ATOM 346 CA MET A 25 5.080 0.657 -5.353 1.00 0.12 C ATOM 347 C MET A 25 5.606 1.923 -6.005 1.00 0.11 C ATOM 348 O MET A 25 6.534 2.562 -5.500 1.00 0.15 O ATOM 349 CB MET A 25 4.033 1.004 -4.289 1.00 0.12 C ATOM 350 CG MET A 25 4.507 2.031 -3.271 1.00 0.10 C ATOM 351 SD MET A 25 3.245 2.448 -2.060 1.00 0.14 S ATOM 352 CE MET A 25 4.094 3.736 -1.156 1.00 0.15 C ATOM 0 H MET A 25 6.827 0.459 -4.216 1.00 0.12 H new ATOM 0 HA MET A 25 4.604 0.040 -6.115 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.138 1.383 -4.783 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.746 0.093 -3.765 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.386 1.645 -2.755 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.816 2.937 -3.793 1.00 0.10 H new ATOM 0 HE1 MET A 25 4.348 3.375 -0.159 1.00 0.15 H new ATOM 0 HE2 MET A 25 5.006 4.011 -1.685 1.00 0.15 H new ATOM 0 HE3 MET A 25 3.446 4.609 -1.071 1.00 0.15 H new ATOM 360 N LYS A 26 5.031 2.264 -7.138 1.00 0.14 N ATOM 361 CA LYS A 26 5.405 3.464 -7.851 1.00 0.18 C ATOM 362 C LYS A 26 4.334 4.532 -7.642 1.00 0.15 C ATOM 363 O LYS A 26 3.153 4.284 -7.881 1.00 0.17 O ATOM 364 CB LYS A 26 5.581 3.128 -9.334 1.00 0.29 C ATOM 365 CG LYS A 26 6.042 4.291 -10.200 1.00 1.03 C ATOM 366 CD LYS A 26 7.359 4.890 -9.711 1.00 0.91 C ATOM 367 CE LYS A 26 8.477 3.855 -9.631 1.00 1.19 C ATOM 368 NZ LYS A 26 8.887 3.354 -10.971 1.00 1.82 N ATOM 0 H LYS A 26 4.295 1.720 -7.588 1.00 0.14 H new ATOM 0 HA LYS A 26 6.349 3.856 -7.473 1.00 0.18 H new ATOM 0 HB2 LYS A 26 6.303 2.316 -9.425 1.00 0.29 H new ATOM 0 HB3 LYS A 26 4.633 2.757 -9.723 1.00 0.29 H new ATOM 0 HG2 LYS A 26 6.160 3.951 -11.229 1.00 1.03 H new ATOM 0 HG3 LYS A 26 5.274 5.064 -10.206 1.00 1.03 H new ATOM 0 HD2 LYS A 26 7.660 5.694 -10.382 1.00 0.91 H new ATOM 0 HD3 LYS A 26 7.209 5.335 -8.727 1.00 0.91 H new ATOM 0 HE2 LYS A 26 9.340 4.295 -9.132 1.00 1.19 H new ATOM 0 HE3 LYS A 26 8.148 3.016 -9.018 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 9.648 2.654 -10.862 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 8.072 2.909 -11.440 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 9.227 4.148 -11.549 1.00 1.82 H new ATOM 378 N LYS A 27 4.744 5.709 -7.170 1.00 0.16 N ATOM 379 CA LYS A 27 3.790 6.758 -6.822 1.00 0.14 C ATOM 380 C LYS A 27 2.937 7.149 -8.018 1.00 0.13 C ATOM 381 O LYS A 27 3.383 7.095 -9.168 1.00 0.15 O ATOM 382 CB LYS A 27 4.484 7.989 -6.226 1.00 0.17 C ATOM 383 CG LYS A 27 5.084 8.959 -7.231 1.00 0.20 C ATOM 384 CD LYS A 27 6.440 8.500 -7.747 1.00 0.36 C ATOM 385 CE LYS A 27 7.268 9.674 -8.245 1.00 0.94 C ATOM 386 NZ LYS A 27 8.693 9.303 -8.448 1.00 1.04 N ATOM 0 H LYS A 27 5.722 5.958 -7.021 1.00 0.16 H new ATOM 0 HA LYS A 27 3.134 6.347 -6.055 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.762 8.529 -5.614 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.276 7.649 -5.559 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.400 9.076 -8.071 1.00 0.20 H new ATOM 0 HG3 LYS A 27 5.189 9.940 -6.767 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.978 7.984 -6.952 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.300 7.782 -8.555 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.851 10.040 -9.183 1.00 0.94 H new ATOM 0 HE3 LYS A 27 7.205 10.492 -7.528 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 9.229 10.140 -8.755 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 9.089 8.946 -7.555 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.759 8.563 -9.176 1.00 1.04 H new ATOM 396 N GLY A 28 1.704 7.521 -7.737 1.00 0.13 N ATOM 397 CA GLY A 28 0.759 7.811 -8.790 1.00 0.15 C ATOM 398 C GLY A 28 -0.175 6.647 -9.034 1.00 0.14 C ATOM 399 O GLY A 28 -1.256 6.813 -9.600 1.00 0.21 O ATOM 0 H GLY A 28 1.337 7.628 -6.792 1.00 0.13 H new ATOM 0 HA2 GLY A 28 0.179 8.695 -8.526 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.297 8.046 -9.708 1.00 0.15 H new ATOM 403 N ASP A 29 0.247 5.460 -8.605 1.00 0.13 N ATOM 404 CA ASP A 29 -0.577 4.262 -8.722 1.00 0.14 C ATOM 405 C ASP A 29 -1.570 4.175 -7.573 1.00 0.13 C ATOM 406 O ASP A 29 -1.270 4.557 -6.441 1.00 0.20 O ATOM 407 CB ASP A 29 0.279 2.989 -8.737 1.00 0.18 C ATOM 408 CG ASP A 29 0.781 2.618 -10.117 1.00 0.52 C ATOM 409 OD1 ASP A 29 1.867 3.105 -10.496 1.00 0.87 O ATOM 410 OD2 ASP A 29 0.095 1.862 -10.834 1.00 0.77 O ATOM 0 H ASP A 29 1.157 5.303 -8.172 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.115 4.337 -9.667 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.132 3.126 -8.073 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.307 2.161 -8.337 1.00 0.18 H new ATOM 414 N ILE A 30 -2.760 3.683 -7.879 1.00 0.11 N ATOM 415 CA ILE A 30 -3.764 3.424 -6.861 1.00 0.11 C ATOM 416 C ILE A 30 -3.680 1.964 -6.440 1.00 0.11 C ATOM 417 O ILE A 30 -3.765 1.066 -7.284 1.00 0.18 O ATOM 418 CB ILE A 30 -5.186 3.727 -7.380 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.247 5.126 -8.002 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.202 3.599 -6.254 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.807 6.235 -7.073 1.00 0.30 C ATOM 0 H ILE A 30 -3.054 3.454 -8.828 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.568 4.078 -6.011 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.432 2.998 -8.152 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.620 5.143 -8.893 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.269 5.323 -8.327 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.199 3.816 -6.637 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.179 2.584 -5.857 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -5.957 4.305 -5.461 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.880 7.192 -7.589 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.449 6.248 -6.192 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.775 6.065 -6.767 1.00 0.30 H new ATOM 432 N LEU A 31 -3.483 1.723 -5.152 1.00 0.11 N ATOM 433 CA LEU A 31 -3.320 0.363 -4.656 1.00 0.11 C ATOM 434 C LEU A 31 -4.567 -0.072 -3.901 1.00 0.12 C ATOM 435 O LEU A 31 -5.348 0.760 -3.431 1.00 0.15 O ATOM 436 CB LEU A 31 -2.117 0.238 -3.711 1.00 0.12 C ATOM 437 CG LEU A 31 -0.939 1.192 -3.945 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.222 0.787 -3.065 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.497 1.201 -5.396 1.00 0.14 C ATOM 0 H LEU A 31 -3.432 2.446 -4.435 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.154 -0.274 -5.524 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.472 0.384 -2.691 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.742 -0.784 -3.775 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.271 2.199 -3.692 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.059 1.465 -3.232 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.081 0.834 -2.019 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.526 -0.231 -3.309 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.339 1.890 -5.517 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.186 0.198 -5.688 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.326 1.522 -6.027 1.00 0.14 H new ATOM 450 N THR A 32 -4.741 -1.371 -3.768 1.00 0.14 N ATOM 451 CA THR A 32 -5.835 -1.914 -2.982 1.00 0.17 C ATOM 452 C THR A 32 -5.402 -2.065 -1.530 1.00 0.14 C ATOM 453 O THR A 32 -4.317 -2.582 -1.255 1.00 0.16 O ATOM 454 CB THR A 32 -6.289 -3.285 -3.526 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.728 -3.147 -4.885 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.412 -3.869 -2.673 1.00 0.28 C ATOM 0 H THR A 32 -4.138 -2.074 -4.195 1.00 0.14 H new ATOM 0 HA THR A 32 -6.674 -1.221 -3.050 1.00 0.17 H new ATOM 0 HB THR A 32 -5.441 -3.968 -3.485 1.00 0.25 H new ATOM 0 HG1 THR A 32 -7.014 -4.020 -5.227 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.713 -4.835 -3.079 1.00 0.28 H new ATOM 0 HG22 THR A 32 -7.061 -3.999 -1.649 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.265 -3.191 -2.681 1.00 0.28 H new ATOM 464 N LEU A 33 -6.230 -1.597 -0.608 1.00 0.14 N ATOM 465 CA LEU A 33 -5.918 -1.731 0.800 1.00 0.15 C ATOM 466 C LEU A 33 -6.309 -3.105 1.311 1.00 0.16 C ATOM 467 O LEU A 33 -7.349 -3.649 0.946 1.00 0.30 O ATOM 468 CB LEU A 33 -6.604 -0.660 1.644 1.00 0.21 C ATOM 469 CG LEU A 33 -5.661 0.285 2.379 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.418 1.061 3.431 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.501 -0.471 3.005 1.00 0.21 C ATOM 0 H LEU A 33 -7.112 -1.127 -0.810 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.840 -1.601 0.896 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.253 -0.070 0.997 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.245 -1.151 2.376 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.248 0.985 1.653 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.734 1.733 3.950 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.208 1.643 2.956 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -6.859 0.368 4.147 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -3.846 0.230 3.522 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -4.885 -1.201 3.717 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -3.939 -0.985 2.225 1.00 0.21 H new ATOM 482 N LEU A 34 -5.439 -3.662 2.129 1.00 0.10 N ATOM 483 CA LEU A 34 -5.654 -4.960 2.738 1.00 0.11 C ATOM 484 C LEU A 34 -5.611 -4.853 4.260 1.00 0.13 C ATOM 485 O LEU A 34 -6.186 -5.680 4.966 1.00 0.23 O ATOM 486 CB LEU A 34 -4.578 -5.916 2.230 1.00 0.12 C ATOM 487 CG LEU A 34 -4.640 -6.192 0.723 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.436 -7.000 0.282 1.00 0.19 C ATOM 489 CD2 LEU A 34 -5.924 -6.917 0.350 1.00 0.17 C ATOM 0 H LEU A 34 -4.556 -3.224 2.392 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.639 -5.339 2.465 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.598 -5.504 2.472 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.667 -6.862 2.765 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.629 -5.232 0.206 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.496 -7.187 -0.790 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.524 -6.445 0.503 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.420 -7.950 0.816 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.940 -7.099 -0.725 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -5.972 -7.868 0.880 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.782 -6.304 0.627 1.00 0.17 H new ATOM 500 N ASN A 35 -4.916 -3.837 4.759 1.00 0.10 N ATOM 501 CA ASN A 35 -4.855 -3.581 6.193 1.00 0.13 C ATOM 502 C ASN A 35 -4.548 -2.118 6.474 1.00 0.15 C ATOM 503 O ASN A 35 -3.624 -1.550 5.891 1.00 0.16 O ATOM 504 CB ASN A 35 -3.792 -4.469 6.863 1.00 0.15 C ATOM 505 CG ASN A 35 -3.087 -3.786 8.029 1.00 0.18 C ATOM 506 OD1 ASN A 35 -3.517 -3.890 9.173 1.00 0.23 O ATOM 507 ND2 ASN A 35 -2.024 -3.046 7.740 1.00 0.18 N ATOM 0 H ASN A 35 -4.386 -3.176 4.191 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.833 -3.821 6.611 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.265 -5.385 7.219 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.051 -4.761 6.119 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -1.537 -2.541 8.481 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -1.694 -2.982 6.777 1.00 0.18 H new ATOM 513 N SER A 36 -5.334 -1.515 7.355 1.00 0.20 N ATOM 514 CA SER A 36 -5.019 -0.201 7.888 1.00 0.24 C ATOM 515 C SER A 36 -5.298 -0.157 9.390 1.00 0.31 C ATOM 516 O SER A 36 -5.472 0.911 9.975 1.00 0.41 O ATOM 517 CB SER A 36 -5.800 0.894 7.146 1.00 0.29 C ATOM 518 OG SER A 36 -7.184 0.593 7.042 1.00 0.74 O ATOM 0 H SER A 36 -6.198 -1.919 7.716 1.00 0.20 H new ATOM 0 HA SER A 36 -3.957 -0.010 7.733 1.00 0.24 H new ATOM 0 HB2 SER A 36 -5.675 1.843 7.668 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.382 1.022 6.147 1.00 0.29 H new ATOM 0 HG SER A 36 -7.679 1.086 7.729 1.00 0.74 H new ATOM 523 N THR A 37 -5.317 -1.333 10.018 1.00 0.30 N ATOM 524 CA THR A 37 -5.532 -1.421 11.457 1.00 0.38 C ATOM 525 C THR A 37 -4.194 -1.338 12.196 1.00 0.38 C ATOM 526 O THR A 37 -4.152 -1.157 13.413 1.00 0.49 O ATOM 527 CB THR A 37 -6.284 -2.721 11.837 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.709 -2.682 13.208 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.411 -3.949 11.616 1.00 0.41 C ATOM 0 H THR A 37 -5.187 -2.232 9.553 1.00 0.30 H new ATOM 0 HA THR A 37 -6.155 -0.579 11.758 1.00 0.38 H new ATOM 0 HB THR A 37 -7.158 -2.790 11.190 1.00 0.43 H new ATOM 0 HG1 THR A 37 -6.020 -2.247 13.752 1.00 0.53 H new ATOM 0 HG21 THR A 37 -5.967 -4.845 11.892 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.125 -4.008 10.566 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.515 -3.874 12.232 1.00 0.41 H new ATOM 537 N ASN A 38 -3.105 -1.472 11.448 1.00 0.35 N ATOM 538 CA ASN A 38 -1.763 -1.316 11.999 1.00 0.36 C ATOM 539 C ASN A 38 -1.305 0.122 11.788 1.00 0.41 C ATOM 540 O ASN A 38 -1.334 0.621 10.667 1.00 0.61 O ATOM 541 CB ASN A 38 -0.796 -2.293 11.316 1.00 0.33 C ATOM 542 CG ASN A 38 0.574 -2.342 11.970 1.00 0.38 C ATOM 543 OD1 ASN A 38 1.582 -2.752 11.209 1.00 0.46 O flip ATOM 544 ND2 ASN A 38 0.725 -2.037 13.152 1.00 0.35 N flip ATOM 0 H ASN A 38 -3.125 -1.690 10.452 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.775 -1.538 13.066 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.232 -3.292 11.328 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.681 -2.008 10.270 1.00 0.33 H new ATOM 0 HD21 ASN A 38 -0.074 -1.726 13.705 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.649 -2.095 13.580 1.00 0.35 H new ATOM 550 N LYS A 39 -0.893 0.794 12.857 1.00 0.39 N ATOM 551 CA LYS A 39 -0.573 2.220 12.782 1.00 0.49 C ATOM 552 C LYS A 39 0.750 2.457 12.050 1.00 0.43 C ATOM 553 O LYS A 39 1.067 3.587 11.671 1.00 0.51 O ATOM 554 CB LYS A 39 -0.496 2.831 14.191 1.00 0.64 C ATOM 555 CG LYS A 39 0.835 2.593 14.891 1.00 0.69 C ATOM 556 CD LYS A 39 0.849 3.153 16.300 1.00 0.97 C ATOM 557 CE LYS A 39 2.244 3.080 16.900 1.00 1.29 C ATOM 558 NZ LYS A 39 2.832 1.715 16.795 1.00 1.87 N ATOM 0 H LYS A 39 -0.772 0.380 13.781 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.372 2.705 12.220 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.673 3.904 14.122 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -1.297 2.415 14.802 1.00 0.64 H new ATOM 0 HG2 LYS A 39 1.039 1.523 14.925 1.00 0.69 H new ATOM 0 HG3 LYS A 39 1.636 3.052 14.311 1.00 0.69 H new ATOM 0 HD2 LYS A 39 0.508 4.188 16.287 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.151 2.595 16.924 1.00 0.97 H new ATOM 0 HE2 LYS A 39 2.893 3.793 16.393 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.203 3.376 17.948 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 3.746 1.692 17.291 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 2.186 1.024 17.227 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 2.976 1.475 15.793 1.00 1.87 H new ATOM 568 N ASP A 40 1.518 1.392 11.855 1.00 0.36 N ATOM 569 CA ASP A 40 2.853 1.507 11.282 1.00 0.39 C ATOM 570 C ASP A 40 2.881 1.004 9.848 1.00 0.31 C ATOM 571 O ASP A 40 3.077 1.772 8.904 1.00 0.36 O ATOM 572 CB ASP A 40 3.864 0.713 12.117 1.00 0.48 C ATOM 573 CG ASP A 40 3.906 1.154 13.568 1.00 1.00 C ATOM 574 OD1 ASP A 40 4.656 2.101 13.882 1.00 1.37 O ATOM 575 OD2 ASP A 40 3.182 0.568 14.396 1.00 1.92 O ATOM 0 H ASP A 40 1.239 0.438 12.085 1.00 0.36 H new ATOM 0 HA ASP A 40 3.124 2.563 11.288 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.613 -0.347 12.072 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.856 0.824 11.680 1.00 0.48 H new ATOM 579 N TRP A 41 2.687 -0.294 9.693 1.00 0.25 N ATOM 580 CA TRP A 41 2.760 -0.925 8.390 1.00 0.20 C ATOM 581 C TRP A 41 1.376 -1.267 7.868 1.00 0.18 C ATOM 582 O TRP A 41 0.591 -1.942 8.540 1.00 0.25 O ATOM 583 CB TRP A 41 3.603 -2.196 8.466 1.00 0.23 C ATOM 584 CG TRP A 41 5.059 -1.935 8.691 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.701 -1.868 9.892 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.057 -1.712 7.689 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.033 -1.614 9.699 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.278 -1.512 8.356 1.00 0.25 C ATOM 589 CE3 TRP A 41 6.037 -1.657 6.293 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.468 -1.269 7.674 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.217 -1.416 5.618 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.418 -1.221 6.309 1.00 0.19 C ATOM 0 H TRP A 41 2.477 -0.933 10.459 1.00 0.25 H new ATOM 0 HA TRP A 41 3.226 -0.218 7.703 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.226 -2.825 9.273 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.482 -2.759 7.540 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.228 -1.996 10.855 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.730 -1.517 10.437 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.114 -1.801 5.751 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.397 -1.124 8.205 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.213 -1.377 4.539 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.323 -1.029 5.753 1.00 0.19 H new ATOM 602 N TRP A 42 1.081 -0.801 6.672 1.00 0.11 N ATOM 603 CA TRP A 42 -0.170 -1.119 6.018 1.00 0.10 C ATOM 604 C TRP A 42 0.052 -2.199 4.978 1.00 0.09 C ATOM 605 O TRP A 42 1.158 -2.361 4.474 1.00 0.13 O ATOM 606 CB TRP A 42 -0.767 0.126 5.371 1.00 0.12 C ATOM 607 CG TRP A 42 -1.419 1.050 6.355 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.334 1.003 7.713 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.257 2.158 6.047 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.067 2.023 8.269 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.643 2.749 7.263 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.714 2.704 4.857 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.466 3.870 7.316 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.533 3.820 4.904 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.901 4.391 6.128 1.00 0.30 C ATOM 0 H TRP A 42 1.697 -0.195 6.130 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.873 -1.486 6.765 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.019 0.665 4.843 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.502 -0.177 4.625 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -0.772 0.270 8.272 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.165 2.208 9.267 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.436 2.266 3.910 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.751 4.312 8.259 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.893 4.256 3.984 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.541 5.261 6.135 1.00 0.30 H new ATOM 625 N LYS A 43 -0.995 -2.936 4.659 1.00 0.08 N ATOM 626 CA LYS A 43 -0.886 -4.016 3.696 1.00 0.09 C ATOM 627 C LYS A 43 -1.611 -3.597 2.442 1.00 0.08 C ATOM 628 O LYS A 43 -2.780 -3.227 2.500 1.00 0.08 O ATOM 629 CB LYS A 43 -1.479 -5.320 4.240 1.00 0.11 C ATOM 630 CG LYS A 43 -0.916 -6.563 3.570 1.00 0.16 C ATOM 631 CD LYS A 43 -1.456 -7.829 4.221 1.00 0.20 C ATOM 632 CE LYS A 43 -1.000 -9.090 3.499 1.00 0.25 C ATOM 633 NZ LYS A 43 0.469 -9.311 3.598 1.00 1.07 N ATOM 0 H LYS A 43 -1.928 -2.808 5.051 1.00 0.08 H new ATOM 0 HA LYS A 43 0.167 -4.207 3.487 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.291 -5.377 5.312 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.561 -5.302 4.107 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.173 -6.557 2.511 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.172 -6.553 3.634 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.128 -7.869 5.260 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.545 -7.793 4.232 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.522 -9.951 3.917 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.283 -9.024 2.448 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.724 -10.182 3.090 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.971 -8.504 3.176 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.740 -9.402 4.598 1.00 1.07 H new ATOM 643 N VAL A 44 -0.912 -3.612 1.328 1.00 0.11 N ATOM 644 CA VAL A 44 -1.483 -3.169 0.070 1.00 0.12 C ATOM 645 C VAL A 44 -1.234 -4.197 -1.019 1.00 0.13 C ATOM 646 O VAL A 44 -0.288 -4.984 -0.942 1.00 0.20 O ATOM 647 CB VAL A 44 -0.896 -1.810 -0.376 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.325 -0.698 0.569 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.622 -1.881 -0.456 1.00 0.13 C ATOM 0 H VAL A 44 0.056 -3.927 1.266 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.555 -3.051 0.229 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.285 -1.585 -1.369 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -0.900 0.248 0.234 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.413 -0.625 0.575 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -0.971 -0.919 1.576 1.00 0.16 H new ATOM 0 HG21 VAL A 44 1.015 -0.915 -0.772 1.00 0.13 H new ATOM 0 HG22 VAL A 44 1.027 -2.135 0.524 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.913 -2.644 -1.178 1.00 0.13 H new ATOM 659 N GLU A 45 -2.095 -4.200 -2.017 1.00 0.16 N ATOM 660 CA GLU A 45 -1.918 -5.066 -3.160 1.00 0.17 C ATOM 661 C GLU A 45 -1.609 -4.234 -4.391 1.00 0.17 C ATOM 662 O GLU A 45 -2.394 -3.370 -4.787 1.00 0.18 O ATOM 663 CB GLU A 45 -3.160 -5.921 -3.397 1.00 0.24 C ATOM 664 CG GLU A 45 -3.004 -6.895 -4.555 1.00 0.36 C ATOM 665 CD GLU A 45 -4.267 -7.683 -4.839 1.00 0.54 C ATOM 666 OE1 GLU A 45 -5.292 -7.064 -5.191 1.00 0.77 O ATOM 667 OE2 GLU A 45 -4.241 -8.926 -4.724 1.00 0.63 O ATOM 0 H GLU A 45 -2.926 -3.610 -2.057 1.00 0.16 H new ATOM 0 HA GLU A 45 -1.082 -5.736 -2.960 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.388 -6.479 -2.489 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -4.011 -5.268 -3.592 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.717 -6.344 -5.450 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.192 -7.588 -4.333 1.00 0.36 H new ATOM 672 N VAL A 46 -0.450 -4.485 -4.969 1.00 0.20 N ATOM 673 CA VAL A 46 -0.014 -3.798 -6.172 1.00 0.23 C ATOM 674 C VAL A 46 0.479 -4.858 -7.142 1.00 0.32 C ATOM 675 O VAL A 46 1.097 -5.828 -6.699 1.00 0.39 O ATOM 676 CB VAL A 46 1.130 -2.791 -5.880 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.077 -1.579 -6.801 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.116 -2.350 -4.430 1.00 0.25 C ATOM 0 H VAL A 46 0.218 -5.172 -4.618 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.846 -3.228 -6.585 1.00 0.23 H new ATOM 0 HB VAL A 46 2.065 -3.315 -6.076 1.00 0.24 H new ATOM 0 HG11 VAL A 46 1.897 -0.902 -6.559 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.169 -1.905 -7.837 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.127 -1.061 -6.667 1.00 0.27 H new ATOM 0 HG21 VAL A 46 1.929 -1.645 -4.256 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.164 -1.869 -4.205 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.245 -3.219 -3.784 1.00 0.25 H new ATOM 688 N ASN A 47 0.189 -4.688 -8.436 1.00 0.46 N ATOM 689 CA ASN A 47 0.516 -5.671 -9.481 1.00 0.62 C ATOM 690 C ASN A 47 -0.016 -7.079 -9.135 1.00 0.56 C ATOM 691 O ASN A 47 -1.106 -7.453 -9.572 1.00 0.64 O ATOM 692 CB ASN A 47 2.031 -5.679 -9.861 1.00 0.79 C ATOM 693 CG ASN A 47 3.008 -5.960 -8.720 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.281 -7.114 -8.392 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.565 -4.910 -8.128 1.00 0.84 N ATOM 0 H ASN A 47 -0.284 -3.858 -8.793 1.00 0.46 H new ATOM 0 HA ASN A 47 -0.009 -5.347 -10.380 1.00 0.62 H new ATOM 0 HB2 ASN A 47 2.186 -6.428 -10.638 1.00 0.79 H new ATOM 0 HB3 ASN A 47 2.281 -4.711 -10.296 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.241 -5.047 -7.377 1.00 0.84 H new ATOM 0 HD22 ASN A 47 3.316 -3.966 -8.424 1.00 0.84 H new ATOM 701 N ASP A 48 0.729 -7.845 -8.352 1.00 0.53 N ATOM 702 CA ASP A 48 0.297 -9.174 -7.935 1.00 0.55 C ATOM 703 C ASP A 48 0.954 -9.539 -6.606 1.00 0.54 C ATOM 704 O ASP A 48 0.925 -10.687 -6.165 1.00 0.72 O ATOM 705 CB ASP A 48 0.643 -10.209 -9.015 1.00 0.68 C ATOM 706 CG ASP A 48 -0.001 -11.559 -8.762 1.00 1.24 C ATOM 707 OD1 ASP A 48 -1.243 -11.662 -8.862 1.00 2.13 O ATOM 708 OD2 ASP A 48 0.733 -12.522 -8.454 1.00 1.63 O ATOM 0 H ASP A 48 1.641 -7.568 -7.990 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.785 -9.172 -7.800 1.00 0.55 H new ATOM 0 HB2 ASP A 48 0.322 -9.835 -9.987 1.00 0.68 H new ATOM 0 HB3 ASP A 48 1.725 -10.331 -9.062 1.00 0.68 H new ATOM 712 N ARG A 49 1.527 -8.541 -5.955 1.00 0.43 N ATOM 713 CA ARG A 49 2.261 -8.764 -4.728 1.00 0.48 C ATOM 714 C ARG A 49 1.622 -7.985 -3.589 1.00 0.34 C ATOM 715 O ARG A 49 1.511 -6.759 -3.642 1.00 0.31 O ATOM 716 CB ARG A 49 3.724 -8.360 -4.929 1.00 0.65 C ATOM 717 CG ARG A 49 4.651 -8.732 -3.778 1.00 1.12 C ATOM 718 CD ARG A 49 6.105 -8.876 -4.233 1.00 1.33 C ATOM 719 NE ARG A 49 6.706 -7.605 -4.661 1.00 1.21 N ATOM 720 CZ ARG A 49 6.887 -7.250 -5.931 1.00 1.15 C ATOM 721 NH1 ARG A 49 6.457 -8.023 -6.925 1.00 1.54 N ATOM 722 NH2 ARG A 49 7.503 -6.114 -6.200 1.00 1.51 N ATOM 0 H ARG A 49 1.496 -7.568 -6.259 1.00 0.43 H new ATOM 0 HA ARG A 49 2.229 -9.822 -4.466 1.00 0.48 H new ATOM 0 HB2 ARG A 49 4.094 -8.828 -5.841 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.771 -7.282 -5.082 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.588 -7.969 -3.002 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.317 -9.669 -3.332 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.695 -9.293 -3.417 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.152 -9.588 -5.057 1.00 1.33 H new ATOM 0 HE ARG A 49 7.004 -6.952 -3.937 1.00 1.21 H new ATOM 0 HH11 ARG A 49 5.981 -8.901 -6.719 1.00 1.54 H new ATOM 0 HH12 ARG A 49 6.603 -7.737 -7.893 1.00 1.54 H new ATOM 0 HH21 ARG A 49 7.834 -5.521 -5.439 1.00 1.51 H new ATOM 0 HH22 ARG A 49 7.648 -5.830 -7.169 1.00 1.51 H new ATOM 733 N GLN A 50 1.169 -8.711 -2.578 1.00 0.32 N ATOM 734 CA GLN A 50 0.507 -8.107 -1.434 1.00 0.28 C ATOM 735 C GLN A 50 1.450 -8.090 -0.240 1.00 0.29 C ATOM 736 O GLN A 50 1.831 -9.143 0.275 1.00 0.61 O ATOM 737 CB GLN A 50 -0.744 -8.906 -1.067 1.00 0.45 C ATOM 738 CG GLN A 50 -1.569 -9.363 -2.262 1.00 0.79 C ATOM 739 CD GLN A 50 -2.634 -10.370 -1.868 1.00 1.58 C ATOM 740 OE1 GLN A 50 -2.454 -11.138 -0.924 1.00 2.23 O ATOM 741 NE2 GLN A 50 -3.744 -10.377 -2.581 1.00 1.90 N ATOM 0 H GLN A 50 1.249 -9.727 -2.528 1.00 0.32 H new ATOM 0 HA GLN A 50 0.224 -7.087 -1.695 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -0.445 -9.782 -0.490 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.373 -8.296 -0.418 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -2.042 -8.498 -2.727 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -0.910 -9.806 -3.009 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -3.856 -9.724 -3.357 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -4.490 -11.035 -2.356 1.00 1.90 H new ATOM 748 N GLY A 51 1.806 -6.904 0.212 1.00 0.16 N ATOM 749 CA GLY A 51 2.770 -6.784 1.284 1.00 0.14 C ATOM 750 C GLY A 51 2.590 -5.514 2.077 1.00 0.13 C ATOM 751 O GLY A 51 1.564 -4.845 1.959 1.00 0.18 O ATOM 0 H GLY A 51 1.446 -6.018 -0.143 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.678 -7.642 1.950 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.777 -6.810 0.868 1.00 0.14 H new ATOM 755 N PHE A 52 3.587 -5.179 2.880 1.00 0.09 N ATOM 756 CA PHE A 52 3.503 -4.019 3.749 1.00 0.09 C ATOM 757 C PHE A 52 4.215 -2.806 3.164 1.00 0.10 C ATOM 758 O PHE A 52 5.245 -2.922 2.493 1.00 0.13 O ATOM 759 CB PHE A 52 4.083 -4.329 5.131 1.00 0.11 C ATOM 760 CG PHE A 52 3.236 -5.249 5.966 1.00 0.15 C ATOM 761 CD1 PHE A 52 2.011 -4.830 6.460 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.675 -6.527 6.269 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.240 -5.665 7.246 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.907 -7.368 7.051 1.00 0.34 C ATOM 765 CZ PHE A 52 1.687 -6.936 7.538 1.00 0.30 C ATOM 0 H PHE A 52 4.464 -5.695 2.947 1.00 0.09 H new ATOM 0 HA PHE A 52 2.444 -3.779 3.842 1.00 0.09 H new ATOM 0 HB2 PHE A 52 5.069 -4.776 5.006 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.223 -3.393 5.671 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.654 -3.838 6.228 1.00 0.27 H new ATOM 0 HD2 PHE A 52 4.627 -6.869 5.890 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.290 -5.323 7.630 1.00 0.32 H new ATOM 0 HE2 PHE A 52 3.259 -8.362 7.282 1.00 0.34 H new ATOM 0 HZ PHE A 52 1.085 -7.594 8.147 1.00 0.30 H new ATOM 774 N VAL A 53 3.627 -1.652 3.426 1.00 0.09 N ATOM 775 CA VAL A 53 4.212 -0.359 3.102 1.00 0.10 C ATOM 776 C VAL A 53 4.011 0.579 4.291 1.00 0.09 C ATOM 777 O VAL A 53 3.167 0.312 5.152 1.00 0.12 O ATOM 778 CB VAL A 53 3.570 0.271 1.841 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.848 -0.575 0.608 1.00 0.14 C ATOM 780 CG2 VAL A 53 2.071 0.461 2.034 1.00 0.13 C ATOM 0 H VAL A 53 2.715 -1.584 3.877 1.00 0.09 H new ATOM 0 HA VAL A 53 5.272 -0.507 2.893 1.00 0.10 H new ATOM 0 HB VAL A 53 4.022 1.251 1.689 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.386 -0.111 -0.263 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.924 -0.649 0.452 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.433 -1.573 0.750 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.642 0.905 1.136 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.603 -0.505 2.221 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.894 1.120 2.884 1.00 0.13 H new ATOM 790 N PRO A 54 4.778 1.675 4.381 1.00 0.11 N ATOM 791 CA PRO A 54 4.597 2.650 5.449 1.00 0.11 C ATOM 792 C PRO A 54 3.293 3.421 5.288 1.00 0.12 C ATOM 793 O PRO A 54 2.983 3.918 4.202 1.00 0.12 O ATOM 794 CB PRO A 54 5.794 3.593 5.329 1.00 0.12 C ATOM 795 CG PRO A 54 6.673 3.041 4.252 1.00 0.28 C ATOM 796 CD PRO A 54 5.858 2.047 3.463 1.00 0.18 C ATOM 0 HA PRO A 54 4.542 2.167 6.425 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.467 4.603 5.081 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.333 3.655 6.274 1.00 0.12 H new ATOM 0 HG2 PRO A 54 7.033 3.840 3.605 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.551 2.560 4.683 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.469 2.487 2.545 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.453 1.181 3.174 1.00 0.18 H new ATOM 801 N ALA A 55 2.535 3.519 6.373 1.00 0.13 N ATOM 802 CA ALA A 55 1.249 4.215 6.367 1.00 0.16 C ATOM 803 C ALA A 55 1.410 5.669 5.932 1.00 0.17 C ATOM 804 O ALA A 55 0.511 6.253 5.334 1.00 0.30 O ATOM 805 CB ALA A 55 0.618 4.154 7.748 1.00 0.20 C ATOM 0 H ALA A 55 2.790 3.122 7.277 1.00 0.13 H new ATOM 0 HA ALA A 55 0.598 3.716 5.649 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.339 4.675 7.734 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.461 3.113 8.030 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.280 4.630 8.472 1.00 0.20 H new ATOM 811 N ALA A 56 2.571 6.241 6.225 1.00 0.12 N ATOM 812 CA ALA A 56 2.847 7.633 5.898 1.00 0.13 C ATOM 813 C ALA A 56 3.131 7.818 4.406 1.00 0.14 C ATOM 814 O ALA A 56 3.165 8.944 3.908 1.00 0.27 O ATOM 815 CB ALA A 56 4.020 8.138 6.723 1.00 0.14 C ATOM 0 H ALA A 56 3.340 5.759 6.691 1.00 0.12 H new ATOM 0 HA ALA A 56 1.958 8.215 6.139 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.220 9.180 6.472 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.780 8.060 7.783 1.00 0.14 H new ATOM 0 HB3 ALA A 56 4.903 7.537 6.506 1.00 0.14 H new ATOM 821 N TYR A 57 3.313 6.714 3.688 1.00 0.10 N ATOM 822 CA TYR A 57 3.676 6.774 2.270 1.00 0.11 C ATOM 823 C TYR A 57 2.457 6.658 1.370 1.00 0.11 C ATOM 824 O TYR A 57 2.465 7.148 0.240 1.00 0.16 O ATOM 825 CB TYR A 57 4.698 5.689 1.906 1.00 0.12 C ATOM 826 CG TYR A 57 6.123 6.059 2.245 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.436 6.704 3.434 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.154 5.773 1.366 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.737 7.042 3.741 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.461 6.104 1.666 1.00 0.26 C ATOM 831 CZ TYR A 57 8.746 6.742 2.853 1.00 0.31 C ATOM 832 OH TYR A 57 10.047 7.072 3.163 1.00 0.39 O ATOM 0 H TYR A 57 3.216 5.769 4.060 1.00 0.10 H new ATOM 0 HA TYR A 57 4.131 7.751 2.106 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.437 4.768 2.427 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.630 5.482 0.838 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.647 6.945 4.131 1.00 0.22 H new ATOM 0 HD2 TYR A 57 6.932 5.283 0.430 1.00 0.19 H new ATOM 0 HE1 TYR A 57 7.964 7.539 4.673 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.255 5.864 0.974 1.00 0.26 H new ATOM 0 HH TYR A 57 10.638 6.792 2.433 1.00 0.39 H new ATOM 841 N VAL A 58 1.414 6.014 1.864 1.00 0.10 N ATOM 842 CA VAL A 58 0.193 5.873 1.096 1.00 0.09 C ATOM 843 C VAL A 58 -0.919 6.699 1.722 1.00 0.12 C ATOM 844 O VAL A 58 -0.980 6.851 2.941 1.00 0.18 O ATOM 845 CB VAL A 58 -0.247 4.399 0.972 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.831 3.580 0.278 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.573 3.802 2.336 1.00 0.18 C ATOM 0 H VAL A 58 1.389 5.583 2.788 1.00 0.10 H new ATOM 0 HA VAL A 58 0.396 6.240 0.090 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.154 4.370 0.368 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.505 2.543 0.198 1.00 0.14 H new ATOM 0 HG12 VAL A 58 1.008 3.982 -0.719 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.753 3.627 0.857 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.880 2.763 2.215 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.310 3.848 2.974 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.383 4.368 2.797 1.00 0.18 H new ATOM 857 N LYS A 59 -1.780 7.252 0.890 1.00 0.10 N ATOM 858 CA LYS A 59 -2.845 8.110 1.370 1.00 0.14 C ATOM 859 C LYS A 59 -4.191 7.430 1.204 1.00 0.13 C ATOM 860 O LYS A 59 -4.464 6.809 0.176 1.00 0.13 O ATOM 861 CB LYS A 59 -2.824 9.453 0.637 1.00 0.20 C ATOM 862 CG LYS A 59 -3.952 10.391 1.033 1.00 0.26 C ATOM 863 CD LYS A 59 -3.790 11.757 0.397 1.00 0.72 C ATOM 864 CE LYS A 59 -4.984 12.650 0.691 1.00 0.75 C ATOM 865 NZ LYS A 59 -5.203 12.834 2.151 1.00 1.40 N ATOM 0 H LYS A 59 -1.763 7.122 -0.122 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.685 8.298 2.432 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.871 9.946 0.830 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -2.877 9.270 -0.436 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.907 9.960 0.733 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.976 10.494 2.118 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -2.881 12.228 0.770 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -3.673 11.647 -0.681 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -4.832 13.623 0.223 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.878 12.217 0.243 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -5.914 13.578 2.304 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -5.540 11.942 2.567 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -4.309 13.111 2.604 1.00 1.40 H new ATOM 875 N LYS A 60 -5.018 7.548 2.221 1.00 0.19 N ATOM 876 CA LYS A 60 -6.343 6.943 2.206 1.00 0.26 C ATOM 877 C LYS A 60 -7.253 7.764 1.294 1.00 0.30 C ATOM 878 O LYS A 60 -7.658 8.872 1.650 1.00 0.43 O ATOM 879 CB LYS A 60 -6.923 6.882 3.640 1.00 0.37 C ATOM 880 CG LYS A 60 -8.044 5.872 3.866 1.00 0.58 C ATOM 881 CD LYS A 60 -7.627 4.824 4.895 1.00 0.38 C ATOM 882 CE LYS A 60 -8.822 4.039 5.448 1.00 0.68 C ATOM 883 NZ LYS A 60 -8.596 2.565 5.465 1.00 1.32 N ATOM 0 H LYS A 60 -4.799 8.060 3.076 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.275 5.923 1.827 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -6.111 6.653 4.330 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -7.295 7.872 3.903 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -8.941 6.388 4.208 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -8.296 5.384 2.924 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.921 4.131 4.438 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -7.106 5.314 5.717 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -9.035 4.380 6.461 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -9.704 4.259 4.846 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -9.377 2.100 5.971 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -8.555 2.209 4.489 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -7.698 2.357 5.947 1.00 1.32 H new ATOM 893 N LEU A 61 -7.548 7.236 0.105 1.00 0.26 N ATOM 894 CA LEU A 61 -8.444 7.899 -0.839 1.00 0.31 C ATOM 895 C LEU A 61 -9.886 7.717 -0.383 1.00 0.43 C ATOM 896 O LEU A 61 -10.766 7.307 -1.146 1.00 0.60 O ATOM 897 CB LEU A 61 -8.254 7.330 -2.250 1.00 0.29 C ATOM 898 CG LEU A 61 -6.923 7.656 -2.945 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.764 6.778 -4.173 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.867 9.122 -3.355 1.00 0.35 C ATOM 0 H LEU A 61 -7.176 6.346 -0.227 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.208 8.963 -0.868 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.355 6.246 -2.198 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.066 7.696 -2.878 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.111 7.463 -2.244 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.820 7.009 -4.666 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.770 5.730 -3.874 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.588 6.963 -4.862 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.915 9.327 -3.845 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.683 9.339 -4.044 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -6.963 9.751 -2.470 1.00 0.35 H new ATOM 911 N ASP A 62 -10.105 8.058 0.870 1.00 0.49 N ATOM 912 CA ASP A 62 -11.361 7.823 1.554 1.00 0.64 C ATOM 913 C ASP A 62 -11.610 8.944 2.552 1.00 0.71 C ATOM 914 O ASP A 62 -12.296 9.922 2.191 1.00 1.41 O ATOM 915 CB ASP A 62 -11.319 6.472 2.278 1.00 0.72 C ATOM 916 CG ASP A 62 -12.634 6.123 2.950 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.585 5.716 2.249 1.00 1.00 O ATOM 918 OD2 ASP A 62 -12.731 6.289 4.184 1.00 1.11 O ATOM 919 OXT ASP A 62 -11.075 8.870 3.678 1.00 1.24 O ATOM 0 H ASP A 62 -9.403 8.514 1.453 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.172 7.803 0.826 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.063 5.690 1.563 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.527 6.491 3.027 1.00 0.72 H new