USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 458 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 35 ASN : amide:sc= -3.04 X(o=-3.4,f=-2.9!) USER MOD Set 1.2: A 37 THR OG1 : rot -170:sc= -0.375 USER MOD Set 2.1: A 18 LYS NZ :NH3+ -159:sc= -0.108 (180deg=-0.52) USER MOD Set 2.2: A 19 SER OG : rot 180:sc= -0.694 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.135 X(o=-0.13,f=-0.63) USER MOD Single : A 24 THR OG1 : rot 45:sc= -1.83 USER MOD Single : A 25 MET CE :methyl 154:sc= -3.62! (180deg=-5.15!) USER MOD Single : A 26 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0186) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 130:sc= -2.79! USER MOD Single : A 38 ASN : amide:sc= -1.41 K(o=-1.4,f=-5.1!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0456) USER MOD Single : A 47 ASN : amide:sc= -3.66! C(o=-3.7!,f=-3.4!) USER MOD Single : A 50 GLN : amide:sc= -1.19 X(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+ -163:sc= -0.0308 (180deg=-0.252) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 8 1.938 15.478 0.986 1.00 22.31 N ATOM 104 CA LEU A 8 0.625 15.937 1.425 1.00 1.03 C ATOM 105 C LEU A 8 0.025 16.914 0.419 1.00 62.31 C ATOM 106 O LEU A 8 0.748 17.597 -0.306 1.00 5.33 O ATOM 107 CB LEU A 8 0.729 16.602 2.799 1.00 73.10 C ATOM 108 CG LEU A 8 0.013 15.888 3.946 1.00 21.41 C ATOM 109 CD1 LEU A 8 0.354 14.406 3.948 1.00 63.54 C ATOM 110 CD2 LEU A 8 0.378 16.522 5.280 1.00 4.21 C ATOM 0 HA LEU A 8 -0.031 15.069 1.496 1.00 1.03 H new ATOM 0 HB2 LEU A 8 1.784 16.694 3.057 1.00 73.10 H new ATOM 0 HB3 LEU A 8 0.330 17.614 2.722 1.00 73.10 H new ATOM 0 HG LEU A 8 -1.062 15.993 3.798 1.00 21.41 H new ATOM 0 HD11 LEU A 8 -0.165 13.914 4.771 1.00 63.54 H new ATOM 0 HD12 LEU A 8 0.042 13.959 3.004 1.00 63.54 H new ATOM 0 HD13 LEU A 8 1.430 14.280 4.070 1.00 63.54 H new ATOM 0 HD21 LEU A 8 -0.141 16.001 6.085 1.00 4.21 H new ATOM 0 HD22 LEU A 8 1.454 16.449 5.435 1.00 4.21 H new ATOM 0 HD23 LEU A 8 0.082 17.571 5.277 1.00 4.21 H new ATOM 122 N VAL A 9 -1.302 16.976 0.381 1.00 72.30 N ATOM 123 CA VAL A 9 -2.000 17.871 -0.534 1.00 1.21 C ATOM 124 C VAL A 9 -3.287 18.399 0.089 1.00 12.41 C ATOM 125 O VAL A 9 -3.749 17.892 1.112 1.00 24.12 O ATOM 126 CB VAL A 9 -2.336 17.167 -1.861 1.00 75.54 C ATOM 127 CG1 VAL A 9 -1.074 16.626 -2.514 1.00 65.05 C ATOM 128 CG2 VAL A 9 -3.347 16.052 -1.632 1.00 5.54 C ATOM 0 H VAL A 9 -1.916 16.417 0.974 1.00 72.30 H new ATOM 0 HA VAL A 9 -1.328 18.705 -0.735 1.00 1.21 H new ATOM 0 HB VAL A 9 -2.781 17.898 -2.536 1.00 75.54 H new ATOM 0 HG11 VAL A 9 -1.332 16.132 -3.451 1.00 65.05 H new ATOM 0 HG12 VAL A 9 -0.387 17.448 -2.715 1.00 65.05 H new ATOM 0 HG13 VAL A 9 -0.597 15.910 -1.845 1.00 65.05 H new ATOM 0 HG21 VAL A 9 -3.573 15.565 -2.581 1.00 5.54 H new ATOM 0 HG22 VAL A 9 -2.931 15.321 -0.939 1.00 5.54 H new ATOM 0 HG23 VAL A 9 -4.262 16.471 -1.212 1.00 5.54 H new ATOM 138 N LEU A 10 -3.863 19.421 -0.534 1.00 55.21 N ATOM 139 CA LEU A 10 -5.100 20.019 -0.041 1.00 45.34 C ATOM 140 C LEU A 10 -6.234 19.828 -1.043 1.00 31.52 C ATOM 141 O LEU A 10 -6.021 19.873 -2.254 1.00 25.22 O ATOM 142 CB LEU A 10 -4.894 21.510 0.234 1.00 24.21 C ATOM 143 CG LEU A 10 -4.387 21.870 1.631 1.00 45.42 C ATOM 144 CD1 LEU A 10 -5.494 21.706 2.660 1.00 53.32 C ATOM 145 CD2 LEU A 10 -3.183 21.014 1.999 1.00 53.42 C ATOM 0 H LEU A 10 -3.494 19.853 -1.381 1.00 55.21 H new ATOM 0 HA LEU A 10 -5.372 19.518 0.888 1.00 45.34 H new ATOM 0 HB2 LEU A 10 -4.188 21.900 -0.499 1.00 24.21 H new ATOM 0 HB3 LEU A 10 -5.841 22.024 0.069 1.00 24.21 H new ATOM 0 HG LEU A 10 -4.077 22.915 1.625 1.00 45.42 H new ATOM 0 HD11 LEU A 10 -5.114 21.967 3.648 1.00 53.32 H new ATOM 0 HD12 LEU A 10 -6.327 22.362 2.407 1.00 53.32 H new ATOM 0 HD13 LEU A 10 -5.836 20.671 2.664 1.00 53.32 H new ATOM 0 HD21 LEU A 10 -2.836 21.284 2.996 1.00 53.42 H new ATOM 0 HD22 LEU A 10 -3.467 19.962 1.986 1.00 53.42 H new ATOM 0 HD23 LEU A 10 -2.383 21.182 1.278 1.00 53.42 H new ATOM 157 N ALA A 11 -7.441 19.615 -0.528 1.00 41.43 N ATOM 158 CA ALA A 11 -8.610 19.421 -1.377 1.00 41.31 C ATOM 159 C ALA A 11 -9.002 20.718 -2.076 1.00 40.54 C ATOM 160 O ALA A 11 -9.527 21.640 -1.450 1.00 32.44 O ATOM 161 CB ALA A 11 -9.775 18.889 -0.557 1.00 33.34 C ATOM 0 H ALA A 11 -7.634 19.572 0.473 1.00 41.43 H new ATOM 0 HA ALA A 11 -8.354 18.689 -2.143 1.00 41.31 H new ATOM 0 HB1 ALA A 11 -10.641 18.749 -1.204 1.00 33.34 H new ATOM 0 HB2 ALA A 11 -9.499 17.935 -0.109 1.00 33.34 H new ATOM 0 HB3 ALA A 11 -10.021 19.602 0.230 1.00 33.34 H new ATOM 167 N LEU A 12 -8.743 20.785 -3.378 1.00 33.03 N ATOM 168 CA LEU A 12 -9.069 21.971 -4.163 1.00 22.41 C ATOM 169 C LEU A 12 -10.555 22.008 -4.502 1.00 74.32 C ATOM 170 O LEU A 12 -11.127 23.077 -4.717 1.00 30.10 O ATOM 171 CB LEU A 12 -8.240 21.999 -5.448 1.00 62.31 C ATOM 172 CG LEU A 12 -8.189 23.338 -6.185 1.00 73.51 C ATOM 173 CD1 LEU A 12 -6.925 23.438 -7.024 1.00 23.22 C ATOM 174 CD2 LEU A 12 -9.425 23.514 -7.056 1.00 65.43 C ATOM 0 H LEU A 12 -8.308 20.032 -3.912 1.00 33.03 H new ATOM 0 HA LEU A 12 -8.830 22.850 -3.564 1.00 22.41 H new ATOM 0 HB2 LEU A 12 -7.220 21.702 -5.205 1.00 62.31 H new ATOM 0 HB3 LEU A 12 -8.637 21.247 -6.129 1.00 62.31 H new ATOM 0 HG LEU A 12 -8.173 24.138 -5.445 1.00 73.51 H new ATOM 0 HD11 LEU A 12 -6.906 24.397 -7.541 1.00 23.22 H new ATOM 0 HD12 LEU A 12 -6.052 23.357 -6.377 1.00 23.22 H new ATOM 0 HD13 LEU A 12 -6.910 22.631 -7.756 1.00 23.22 H new ATOM 0 HD21 LEU A 12 -9.372 24.472 -7.573 1.00 65.43 H new ATOM 0 HD22 LEU A 12 -9.472 22.708 -7.789 1.00 65.43 H new ATOM 0 HD23 LEU A 12 -10.317 23.488 -6.431 1.00 65.43 H new ATOM 186 N TYR A 13 -11.176 20.834 -4.547 1.00 11.23 N ATOM 187 CA TYR A 13 -12.596 20.732 -4.860 1.00 15.22 C ATOM 188 C TYR A 13 -13.260 19.638 -4.030 1.00 32.24 C ATOM 189 O TYR A 13 -12.748 18.523 -3.928 1.00 60.14 O ATOM 190 CB TYR A 13 -12.792 20.447 -6.350 1.00 15.12 C ATOM 191 CG TYR A 13 -14.208 20.058 -6.711 1.00 13.22 C ATOM 192 CD1 TYR A 13 -15.292 20.782 -6.230 1.00 15.05 C ATOM 193 CD2 TYR A 13 -14.462 18.967 -7.532 1.00 32.31 C ATOM 194 CE1 TYR A 13 -16.588 20.430 -6.556 1.00 1.10 C ATOM 195 CE2 TYR A 13 -15.754 18.608 -7.865 1.00 11.42 C ATOM 196 CZ TYR A 13 -16.813 19.343 -7.374 1.00 75.13 C ATOM 197 OH TYR A 13 -18.102 18.988 -7.702 1.00 40.34 O ATOM 0 H TYR A 13 -10.718 19.940 -4.371 1.00 11.23 H new ATOM 0 HA TYR A 13 -13.065 21.685 -4.614 1.00 15.22 H new ATOM 0 HB2 TYR A 13 -12.511 21.332 -6.921 1.00 15.12 H new ATOM 0 HB3 TYR A 13 -12.116 19.646 -6.650 1.00 15.12 H new ATOM 0 HD1 TYR A 13 -15.119 21.635 -5.590 1.00 15.05 H new ATOM 0 HD2 TYR A 13 -13.635 18.389 -7.917 1.00 32.31 H new ATOM 0 HE1 TYR A 13 -17.419 21.003 -6.172 1.00 1.10 H new ATOM 0 HE2 TYR A 13 -15.934 17.757 -8.506 1.00 11.42 H new ATOM 0 HH TYR A 13 -18.086 18.201 -8.286 1.00 40.34 H new ATOM 207 N ASP A 14 -14.404 19.965 -3.438 1.00 24.03 N ATOM 208 CA ASP A 14 -15.140 19.011 -2.617 1.00 72.42 C ATOM 209 C ASP A 14 -15.593 17.814 -3.449 1.00 5.33 C ATOM 210 O ASP A 14 -16.549 17.907 -4.219 1.00 22.33 O ATOM 211 CB ASP A 14 -16.351 19.687 -1.973 1.00 55.34 C ATOM 212 CG ASP A 14 -16.571 19.241 -0.541 1.00 62.23 C ATOM 213 OD1 ASP A 14 -15.990 19.866 0.371 1.00 61.31 O ATOM 214 OD2 ASP A 14 -17.324 18.267 -0.333 1.00 10.14 O ATOM 0 H ASP A 14 -14.841 20.884 -3.512 1.00 24.03 H new ATOM 0 HA ASP A 14 -14.473 18.654 -1.832 1.00 72.42 H new ATOM 0 HB2 ASP A 14 -16.215 20.768 -1.997 1.00 55.34 H new ATOM 0 HB3 ASP A 14 -17.242 19.465 -2.560 1.00 55.34 H new ATOM 219 N TYR A 15 -14.899 16.693 -3.289 1.00 4.13 N ATOM 220 CA TYR A 15 -15.226 15.479 -4.027 1.00 54.42 C ATOM 221 C TYR A 15 -15.809 14.418 -3.099 1.00 73.24 C ATOM 222 O TYR A 15 -15.210 14.071 -2.082 1.00 64.24 O ATOM 223 CB TYR A 15 -13.982 14.932 -4.728 1.00 50.14 C ATOM 224 CG TYR A 15 -14.240 14.468 -6.144 1.00 45.54 C ATOM 225 CD1 TYR A 15 -14.314 13.115 -6.450 1.00 55.11 C ATOM 226 CD2 TYR A 15 -14.407 15.383 -7.176 1.00 42.45 C ATOM 227 CE1 TYR A 15 -14.549 12.687 -7.742 1.00 62.35 C ATOM 228 CE2 TYR A 15 -14.643 14.964 -8.471 1.00 40.13 C ATOM 229 CZ TYR A 15 -14.713 13.615 -8.749 1.00 61.14 C ATOM 230 OH TYR A 15 -14.947 13.193 -10.038 1.00 44.22 O ATOM 0 H TYR A 15 -14.106 16.600 -2.654 1.00 4.13 H new ATOM 0 HA TYR A 15 -15.976 15.731 -4.777 1.00 54.42 H new ATOM 0 HB2 TYR A 15 -13.214 15.705 -4.742 1.00 50.14 H new ATOM 0 HB3 TYR A 15 -13.585 14.099 -4.148 1.00 50.14 H new ATOM 0 HD1 TYR A 15 -14.186 12.385 -5.664 1.00 55.11 H new ATOM 0 HD2 TYR A 15 -14.351 16.440 -6.962 1.00 42.45 H new ATOM 0 HE1 TYR A 15 -14.604 11.631 -7.963 1.00 62.35 H new ATOM 0 HE2 TYR A 15 -14.772 15.689 -9.261 1.00 40.13 H new ATOM 0 HH TYR A 15 -15.040 13.972 -10.625 1.00 44.22 H new ATOM 240 N GLN A 16 -16.982 13.906 -3.459 1.00 52.41 N ATOM 241 CA GLN A 16 -17.647 12.884 -2.659 1.00 40.44 C ATOM 242 C GLN A 16 -17.355 11.491 -3.205 1.00 63.42 C ATOM 243 O GLN A 16 -18.090 10.542 -2.934 1.00 64.42 O ATOM 244 CB GLN A 16 -19.157 13.129 -2.634 1.00 23.22 C ATOM 245 CG GLN A 16 -19.615 13.986 -1.465 1.00 24.12 C ATOM 246 CD GLN A 16 -18.713 15.182 -1.230 1.00 55.10 C ATOM 247 OE1 GLN A 16 -18.463 15.973 -2.140 1.00 3.12 O ATOM 248 NE2 GLN A 16 -18.221 15.321 -0.005 1.00 1.23 N ATOM 0 H GLN A 16 -17.491 14.182 -4.299 1.00 52.41 H new ATOM 0 HA GLN A 16 -17.259 12.944 -1.642 1.00 40.44 H new ATOM 0 HB2 GLN A 16 -19.454 13.611 -3.565 1.00 23.22 H new ATOM 0 HB3 GLN A 16 -19.672 12.169 -2.594 1.00 23.22 H new ATOM 0 HG2 GLN A 16 -20.632 14.333 -1.650 1.00 24.12 H new ATOM 0 HG3 GLN A 16 -19.646 13.376 -0.562 1.00 24.12 H new ATOM 0 HE21 GLN A 16 -18.455 14.641 0.719 1.00 1.23 H new ATOM 0 HE22 GLN A 16 -17.609 16.108 0.213 1.00 1.23 H new ATOM 257 N GLU A 17 -16.277 11.376 -3.975 1.00 73.25 N ATOM 258 CA GLU A 17 -15.890 10.097 -4.560 1.00 43.40 C ATOM 259 C GLU A 17 -17.102 9.373 -5.138 1.00 14.33 C ATOM 260 O GLU A 17 -18.148 9.979 -5.373 1.00 50.11 O ATOM 261 CB GLU A 17 -15.208 9.217 -3.510 1.00 55.03 C ATOM 262 CG GLU A 17 -16.167 8.650 -2.477 1.00 10.14 C ATOM 263 CD GLU A 17 -15.564 7.504 -1.688 1.00 62.45 C ATOM 264 OE1 GLU A 17 -14.332 7.508 -1.485 1.00 65.01 O ATOM 265 OE2 GLU A 17 -16.323 6.602 -1.276 1.00 11.54 O ATOM 0 H GLU A 17 -15.657 12.152 -4.208 1.00 73.25 H new ATOM 0 HA GLU A 17 -15.188 10.295 -5.370 1.00 43.40 H new ATOM 0 HB2 GLU A 17 -14.700 8.394 -4.012 1.00 55.03 H new ATOM 0 HB3 GLU A 17 -14.442 9.801 -3.000 1.00 55.03 H new ATOM 0 HG2 GLU A 17 -16.465 9.442 -1.790 1.00 10.14 H new ATOM 0 HG3 GLU A 17 -17.072 8.305 -2.977 1.00 10.14 H new ATOM 272 N LYS A 18 -16.955 8.072 -5.365 1.00 5.54 N ATOM 273 CA LYS A 18 -18.036 7.263 -5.914 1.00 0.41 C ATOM 274 C LYS A 18 -17.619 5.800 -6.025 1.00 45.51 C ATOM 275 O LYS A 18 -18.404 4.897 -5.738 1.00 53.42 O ATOM 276 CB LYS A 18 -18.449 7.793 -7.289 1.00 61.11 C ATOM 277 CG LYS A 18 -17.273 8.123 -8.192 1.00 1.42 C ATOM 278 CD LYS A 18 -17.723 8.392 -9.618 1.00 61.21 C ATOM 279 CE LYS A 18 -18.111 7.106 -10.331 1.00 74.13 C ATOM 280 NZ LYS A 18 -16.965 6.161 -10.434 1.00 73.32 N ATOM 0 H LYS A 18 -16.096 7.555 -5.177 1.00 5.54 H new ATOM 0 HA LYS A 18 -18.886 7.329 -5.235 1.00 0.41 H new ATOM 0 HB2 LYS A 18 -19.077 7.051 -7.781 1.00 61.11 H new ATOM 0 HB3 LYS A 18 -19.057 8.688 -7.157 1.00 61.11 H new ATOM 0 HG2 LYS A 18 -16.749 8.997 -7.804 1.00 1.42 H new ATOM 0 HG3 LYS A 18 -16.563 7.296 -8.183 1.00 1.42 H new ATOM 0 HD2 LYS A 18 -18.572 9.075 -9.610 1.00 61.21 H new ATOM 0 HD3 LYS A 18 -16.921 8.886 -10.167 1.00 61.21 H new ATOM 0 HE2 LYS A 18 -18.930 6.626 -9.795 1.00 74.13 H new ATOM 0 HE3 LYS A 18 -18.478 7.341 -11.330 1.00 74.13 H new ATOM 0 HZ1 LYS A 18 -17.142 5.483 -11.203 1.00 73.32 H new ATOM 0 HZ2 LYS A 18 -16.094 6.692 -10.634 1.00 73.32 H new ATOM 0 HZ3 LYS A 18 -16.858 5.646 -9.537 1.00 73.32 H new ATOM 294 N SER A 19 -16.377 5.574 -6.442 1.00 41.10 N ATOM 295 CA SER A 19 -15.856 4.220 -6.593 1.00 51.51 C ATOM 296 C SER A 19 -15.096 3.788 -5.343 1.00 0.22 C ATOM 297 O SER A 19 -14.708 4.605 -4.507 1.00 53.23 O ATOM 298 CB SER A 19 -14.939 4.137 -7.815 1.00 55.42 C ATOM 299 OG SER A 19 -15.460 3.244 -8.784 1.00 35.44 O ATOM 0 H SER A 19 -15.713 6.311 -6.681 1.00 41.10 H new ATOM 0 HA SER A 19 -16.701 3.546 -6.735 1.00 51.51 H new ATOM 0 HB2 SER A 19 -14.823 5.128 -8.254 1.00 55.42 H new ATOM 0 HB3 SER A 19 -13.947 3.806 -7.507 1.00 55.42 H new ATOM 0 HG SER A 19 -14.857 3.210 -9.556 1.00 35.44 H new ATOM 305 N PRO A 20 -14.877 2.471 -5.210 1.00 52.51 N ATOM 306 CA PRO A 20 -14.162 1.899 -4.066 1.00 2.32 C ATOM 307 C PRO A 20 -12.676 2.244 -4.079 1.00 55.14 C ATOM 308 O PRO A 20 -12.029 2.283 -3.033 1.00 11.21 O ATOM 309 CB PRO A 20 -14.362 0.392 -4.240 1.00 33.22 C ATOM 310 CG PRO A 20 -14.590 0.206 -5.700 1.00 62.03 C ATOM 311 CD PRO A 20 -15.311 1.440 -6.167 1.00 40.04 C ATOM 0 HA PRO A 20 -14.535 2.286 -3.118 1.00 2.32 H new ATOM 0 HB2 PRO A 20 -13.488 -0.165 -3.902 1.00 33.22 H new ATOM 0 HB3 PRO A 20 -15.212 0.036 -3.658 1.00 33.22 H new ATOM 0 HG2 PRO A 20 -13.646 0.082 -6.230 1.00 62.03 H new ATOM 0 HG3 PRO A 20 -15.183 -0.688 -5.892 1.00 62.03 H new ATOM 0 HD2 PRO A 20 -15.039 1.701 -7.190 1.00 40.04 H new ATOM 0 HD3 PRO A 20 -16.392 1.305 -6.149 1.00 40.04 H new ATOM 319 N ARG A 21 -12.143 2.494 -5.271 1.00 24.15 N ATOM 320 CA ARG A 21 -10.733 2.835 -5.420 1.00 20.14 C ATOM 321 C ARG A 21 -10.542 4.348 -5.466 1.00 4.03 C ATOM 322 O ARG A 21 -9.531 4.840 -5.967 1.00 75.14 O ATOM 323 CB ARG A 21 -10.164 2.199 -6.690 1.00 12.34 C ATOM 324 CG ARG A 21 -10.727 2.791 -7.971 1.00 72.25 C ATOM 325 CD ARG A 21 -11.819 1.910 -8.559 1.00 64.01 C ATOM 326 NE ARG A 21 -11.387 0.521 -8.695 1.00 52.32 N ATOM 327 CZ ARG A 21 -12.223 -0.492 -8.891 1.00 73.13 C ATOM 328 NH1 ARG A 21 -13.528 -0.273 -8.974 1.00 53.33 N ATOM 329 NH2 ARG A 21 -11.754 -1.728 -9.005 1.00 74.14 N ATOM 0 H ARG A 21 -12.666 2.467 -6.146 1.00 24.15 H new ATOM 0 HA ARG A 21 -10.197 2.445 -4.555 1.00 20.14 H new ATOM 0 HB2 ARG A 21 -9.080 2.316 -6.691 1.00 12.34 H new ATOM 0 HB3 ARG A 21 -10.369 1.129 -6.674 1.00 12.34 H new ATOM 0 HG2 ARG A 21 -11.129 3.784 -7.768 1.00 72.25 H new ATOM 0 HG3 ARG A 21 -9.925 2.914 -8.699 1.00 72.25 H new ATOM 0 HD2 ARG A 21 -12.703 1.954 -7.922 1.00 64.01 H new ATOM 0 HD3 ARG A 21 -12.110 2.297 -9.536 1.00 64.01 H new ATOM 0 HE ARG A 21 -10.389 0.318 -8.636 1.00 52.32 H new ATOM 0 HH11 ARG A 21 -13.892 0.676 -8.887 1.00 53.33 H new ATOM 0 HH12 ARG A 21 -14.167 -1.053 -9.125 1.00 53.33 H new ATOM 0 HH21 ARG A 21 -10.751 -1.901 -8.942 1.00 74.14 H new ATOM 0 HH22 ARG A 21 -12.397 -2.506 -9.156 1.00 74.14 H new ATOM 343 N GLU A 22 -11.519 5.079 -4.939 1.00 41.41 N ATOM 344 CA GLU A 22 -11.458 6.536 -4.922 1.00 4.21 C ATOM 345 C GLU A 22 -11.309 7.058 -3.495 1.00 75.35 C ATOM 346 O GLU A 22 -11.549 6.333 -2.529 1.00 53.15 O ATOM 347 CB GLU A 22 -12.713 7.129 -5.566 1.00 3.24 C ATOM 348 CG GLU A 22 -12.687 7.105 -7.085 1.00 1.33 C ATOM 349 CD GLU A 22 -13.934 7.711 -7.699 1.00 1.11 C ATOM 350 OE1 GLU A 22 -14.663 8.425 -6.978 1.00 62.32 O ATOM 351 OE2 GLU A 22 -14.181 7.472 -8.899 1.00 71.22 O ATOM 0 H GLU A 22 -12.361 4.687 -4.519 1.00 41.41 H new ATOM 0 HA GLU A 22 -10.584 6.844 -5.496 1.00 4.21 H new ATOM 0 HB2 GLU A 22 -13.586 6.577 -5.217 1.00 3.24 H new ATOM 0 HB3 GLU A 22 -12.832 8.159 -5.229 1.00 3.24 H new ATOM 0 HG2 GLU A 22 -11.811 7.649 -7.438 1.00 1.33 H new ATOM 0 HG3 GLU A 22 -12.582 6.075 -7.427 1.00 1.33 H new ATOM 358 N VAL A 23 -10.912 8.320 -3.371 1.00 42.05 N ATOM 359 CA VAL A 23 -10.732 8.940 -2.064 1.00 64.11 C ATOM 360 C VAL A 23 -11.613 10.175 -1.916 1.00 4.24 C ATOM 361 O VAL A 23 -11.621 11.054 -2.779 1.00 32.42 O ATOM 362 CB VAL A 23 -9.263 9.339 -1.830 1.00 4.40 C ATOM 363 CG1 VAL A 23 -9.163 10.391 -0.735 1.00 60.41 C ATOM 364 CG2 VAL A 23 -8.427 8.116 -1.484 1.00 10.22 C ATOM 0 H VAL A 23 -10.709 8.933 -4.160 1.00 42.05 H new ATOM 0 HA VAL A 23 -11.022 8.199 -1.319 1.00 64.11 H new ATOM 0 HB VAL A 23 -8.871 9.770 -2.751 1.00 4.40 H new ATOM 0 HG11 VAL A 23 -8.118 10.660 -0.584 1.00 60.41 H new ATOM 0 HG12 VAL A 23 -9.727 11.276 -1.028 1.00 60.41 H new ATOM 0 HG13 VAL A 23 -9.572 9.991 0.193 1.00 60.41 H new ATOM 0 HG21 VAL A 23 -7.392 8.417 -1.322 1.00 10.22 H new ATOM 0 HG22 VAL A 23 -8.817 7.654 -0.577 1.00 10.22 H new ATOM 0 HG23 VAL A 23 -8.473 7.400 -2.305 1.00 10.22 H new ATOM 374 N THR A 24 -12.354 10.238 -0.814 1.00 33.51 N ATOM 375 CA THR A 24 -13.240 11.365 -0.552 1.00 20.24 C ATOM 376 C THR A 24 -12.487 12.513 0.110 1.00 41.41 C ATOM 377 O THR A 24 -11.849 12.334 1.147 1.00 63.24 O ATOM 378 CB THR A 24 -14.420 10.954 0.349 1.00 55.14 C ATOM 379 OG1 THR A 24 -14.944 9.691 -0.076 1.00 54.14 O ATOM 380 CG2 THR A 24 -15.521 12.004 0.311 1.00 62.14 C ATOM 0 H THR A 24 -12.358 9.521 -0.088 1.00 33.51 H new ATOM 0 HA THR A 24 -13.626 11.695 -1.517 1.00 20.24 H new ATOM 0 HB THR A 24 -14.055 10.870 1.373 1.00 55.14 H new ATOM 0 HG1 THR A 24 -14.204 9.073 -0.255 1.00 54.14 H new ATOM 0 HG21 THR A 24 -16.344 11.692 0.955 1.00 62.14 H new ATOM 0 HG22 THR A 24 -15.127 12.958 0.662 1.00 62.14 H new ATOM 0 HG23 THR A 24 -15.882 12.115 -0.711 1.00 62.14 H new ATOM 388 N MET A 25 -12.566 13.694 -0.496 1.00 72.51 N ATOM 389 CA MET A 25 -11.893 14.872 0.037 1.00 42.35 C ATOM 390 C MET A 25 -12.852 16.056 0.119 1.00 20.50 C ATOM 391 O MET A 25 -13.799 16.156 -0.662 1.00 3.34 O ATOM 392 CB MET A 25 -10.689 15.236 -0.835 1.00 55.24 C ATOM 393 CG MET A 25 -11.070 15.876 -2.160 1.00 54.44 C ATOM 394 SD MET A 25 -10.633 14.852 -3.578 1.00 74.41 S ATOM 395 CE MET A 25 -9.281 15.797 -4.275 1.00 54.13 C ATOM 0 H MET A 25 -13.089 13.860 -1.356 1.00 72.51 H new ATOM 0 HA MET A 25 -11.546 14.637 1.043 1.00 42.35 H new ATOM 0 HB2 MET A 25 -10.044 15.920 -0.283 1.00 55.24 H new ATOM 0 HB3 MET A 25 -10.106 14.336 -1.030 1.00 55.24 H new ATOM 0 HG2 MET A 25 -12.143 16.067 -2.172 1.00 54.44 H new ATOM 0 HG3 MET A 25 -10.574 16.842 -2.248 1.00 54.44 H new ATOM 0 HE1 MET A 25 -8.621 15.132 -4.832 1.00 54.13 H new ATOM 0 HE2 MET A 25 -9.678 16.559 -4.946 1.00 54.13 H new ATOM 0 HE3 MET A 25 -8.720 16.276 -3.472 1.00 54.13 H new ATOM 405 N LYS A 26 -12.601 16.949 1.070 1.00 54.33 N ATOM 406 CA LYS A 26 -13.442 18.127 1.254 1.00 24.43 C ATOM 407 C LYS A 26 -12.643 19.406 1.028 1.00 43.10 C ATOM 408 O LYS A 26 -11.563 19.585 1.592 1.00 31.54 O ATOM 409 CB LYS A 26 -14.046 18.132 2.660 1.00 22.03 C ATOM 410 CG LYS A 26 -15.334 17.335 2.772 1.00 61.21 C ATOM 411 CD LYS A 26 -16.472 18.186 3.309 1.00 1.31 C ATOM 412 CE LYS A 26 -17.381 17.386 4.229 1.00 71.42 C ATOM 413 NZ LYS A 26 -17.993 16.222 3.529 1.00 45.13 N ATOM 0 H LYS A 26 -11.822 16.880 1.725 1.00 54.33 H new ATOM 0 HA LYS A 26 -14.246 18.088 0.519 1.00 24.43 H new ATOM 0 HB2 LYS A 26 -13.316 17.727 3.361 1.00 22.03 H new ATOM 0 HB3 LYS A 26 -14.239 19.162 2.960 1.00 22.03 H new ATOM 0 HG2 LYS A 26 -15.605 16.940 1.793 1.00 61.21 H new ATOM 0 HG3 LYS A 26 -15.177 16.479 3.429 1.00 61.21 H new ATOM 0 HD2 LYS A 26 -16.065 19.040 3.851 1.00 1.31 H new ATOM 0 HD3 LYS A 26 -17.054 18.584 2.478 1.00 1.31 H new ATOM 0 HE2 LYS A 26 -16.810 17.034 5.088 1.00 71.42 H new ATOM 0 HE3 LYS A 26 -18.169 18.033 4.614 1.00 71.42 H new ATOM 0 HZ1 LYS A 26 -18.670 15.752 4.163 1.00 45.13 H new ATOM 0 HZ2 LYS A 26 -18.489 16.551 2.676 1.00 45.13 H new ATOM 0 HZ3 LYS A 26 -17.248 15.549 3.258 1.00 45.13 H new ATOM 427 N LYS A 27 -13.180 20.295 0.200 1.00 54.22 N ATOM 428 CA LYS A 27 -12.520 21.560 -0.099 1.00 43.15 C ATOM 429 C LYS A 27 -11.955 22.192 1.169 1.00 40.44 C ATOM 430 O LYS A 27 -12.693 22.762 1.971 1.00 2.33 O ATOM 431 CB LYS A 27 -13.500 22.525 -0.770 1.00 51.02 C ATOM 432 CG LYS A 27 -12.832 23.745 -1.379 1.00 43.43 C ATOM 433 CD LYS A 27 -13.855 24.730 -1.920 1.00 60.35 C ATOM 434 CE LYS A 27 -13.213 25.745 -2.853 1.00 4.31 C ATOM 435 NZ LYS A 27 -12.600 26.877 -2.103 1.00 61.31 N ATOM 0 H LYS A 27 -14.072 20.163 -0.277 1.00 54.22 H new ATOM 0 HA LYS A 27 -11.695 21.358 -0.782 1.00 43.15 H new ATOM 0 HB2 LYS A 27 -14.045 21.992 -1.550 1.00 51.02 H new ATOM 0 HB3 LYS A 27 -14.235 22.853 -0.035 1.00 51.02 H new ATOM 0 HG2 LYS A 27 -12.215 24.236 -0.627 1.00 43.43 H new ATOM 0 HG3 LYS A 27 -12.166 23.433 -2.183 1.00 43.43 H new ATOM 0 HD2 LYS A 27 -14.637 24.188 -2.453 1.00 60.35 H new ATOM 0 HD3 LYS A 27 -14.335 25.249 -1.091 1.00 60.35 H new ATOM 0 HE2 LYS A 27 -12.450 25.253 -3.456 1.00 4.31 H new ATOM 0 HE3 LYS A 27 -13.964 26.130 -3.543 1.00 4.31 H new ATOM 0 HZ1 LYS A 27 -12.173 27.547 -2.774 1.00 61.31 H new ATOM 0 HZ2 LYS A 27 -13.333 27.363 -1.548 1.00 61.31 H new ATOM 0 HZ3 LYS A 27 -11.866 26.512 -1.463 1.00 61.31 H new ATOM 449 N GLY A 28 -10.641 22.089 1.342 1.00 63.33 N ATOM 450 CA GLY A 28 -10.000 22.656 2.513 1.00 2.35 C ATOM 451 C GLY A 28 -9.566 21.597 3.507 1.00 12.24 C ATOM 452 O GLY A 28 -9.500 21.854 4.710 1.00 44.55 O ATOM 0 H GLY A 28 -10.009 21.623 0.691 1.00 63.33 H new ATOM 0 HA2 GLY A 28 -9.131 23.236 2.202 1.00 2.35 H new ATOM 0 HA3 GLY A 28 -10.687 23.347 3.000 1.00 2.35 H new ATOM 456 N ASP A 29 -9.272 20.403 3.006 1.00 72.31 N ATOM 457 CA ASP A 29 -8.843 19.300 3.858 1.00 34.05 C ATOM 458 C ASP A 29 -7.467 18.793 3.440 1.00 4.43 C ATOM 459 O ASP A 29 -6.942 19.183 2.397 1.00 60.15 O ATOM 460 CB ASP A 29 -9.860 18.158 3.802 1.00 45.24 C ATOM 461 CG ASP A 29 -9.456 17.072 2.824 1.00 41.22 C ATOM 462 OD1 ASP A 29 -8.676 16.180 3.217 1.00 65.33 O ATOM 463 OD2 ASP A 29 -9.921 17.114 1.666 1.00 51.32 O ATOM 0 H ASP A 29 -9.323 20.174 2.013 1.00 72.31 H new ATOM 0 HA ASP A 29 -8.778 19.669 4.882 1.00 34.05 H new ATOM 0 HB2 ASP A 29 -9.971 17.725 4.796 1.00 45.24 H new ATOM 0 HB3 ASP A 29 -10.834 18.556 3.517 1.00 45.24 H new ATOM 468 N ILE A 30 -6.887 17.925 4.262 1.00 62.33 N ATOM 469 CA ILE A 30 -5.571 17.365 3.977 1.00 53.53 C ATOM 470 C ILE A 30 -5.632 15.846 3.865 1.00 34.12 C ATOM 471 O ILE A 30 -6.364 15.187 4.605 1.00 22.14 O ATOM 472 CB ILE A 30 -4.549 17.749 5.063 1.00 33.42 C ATOM 473 CG1 ILE A 30 -3.544 18.763 4.514 1.00 71.02 C ATOM 474 CG2 ILE A 30 -3.832 16.509 5.577 1.00 71.15 C ATOM 475 CD1 ILE A 30 -2.445 18.136 3.684 1.00 12.34 C ATOM 0 H ILE A 30 -7.307 17.594 5.131 1.00 62.33 H new ATOM 0 HA ILE A 30 -5.250 17.784 3.023 1.00 53.53 H new ATOM 0 HB ILE A 30 -5.081 18.209 5.896 1.00 33.42 H new ATOM 0 HG12 ILE A 30 -4.075 19.496 3.906 1.00 71.02 H new ATOM 0 HG13 ILE A 30 -3.095 19.305 5.346 1.00 71.02 H new ATOM 0 HG21 ILE A 30 -3.113 16.796 6.344 1.00 71.15 H new ATOM 0 HG22 ILE A 30 -4.560 15.818 6.002 1.00 71.15 H new ATOM 0 HG23 ILE A 30 -3.309 16.023 4.753 1.00 71.15 H new ATOM 0 HD11 ILE A 30 -1.769 18.914 3.328 1.00 12.34 H new ATOM 0 HD12 ILE A 30 -1.889 17.424 4.294 1.00 12.34 H new ATOM 0 HD13 ILE A 30 -2.884 17.618 2.831 1.00 12.34 H new ATOM 487 N LEU A 31 -4.858 15.295 2.937 1.00 73.12 N ATOM 488 CA LEU A 31 -4.822 13.851 2.729 1.00 51.41 C ATOM 489 C LEU A 31 -3.384 13.348 2.653 1.00 13.04 C ATOM 490 O LEU A 31 -2.456 14.120 2.409 1.00 72.34 O ATOM 491 CB LEU A 31 -5.572 13.482 1.448 1.00 61.12 C ATOM 492 CG LEU A 31 -5.863 14.633 0.485 1.00 52.33 C ATOM 493 CD1 LEU A 31 -5.998 14.117 -0.939 1.00 75.13 C ATOM 494 CD2 LEU A 31 -7.123 15.376 0.907 1.00 63.23 C ATOM 0 H LEU A 31 -4.247 15.826 2.316 1.00 73.12 H new ATOM 0 HA LEU A 31 -5.310 13.374 3.579 1.00 51.41 H new ATOM 0 HB2 LEU A 31 -4.992 12.728 0.916 1.00 61.12 H new ATOM 0 HB3 LEU A 31 -6.519 13.019 1.726 1.00 61.12 H new ATOM 0 HG LEU A 31 -5.026 15.330 0.519 1.00 52.33 H new ATOM 0 HD11 LEU A 31 -6.205 14.951 -1.610 1.00 75.13 H new ATOM 0 HD12 LEU A 31 -5.070 13.631 -1.240 1.00 75.13 H new ATOM 0 HD13 LEU A 31 -6.816 13.399 -0.990 1.00 75.13 H new ATOM 0 HD21 LEU A 31 -7.315 16.192 0.210 1.00 63.23 H new ATOM 0 HD22 LEU A 31 -7.969 14.689 0.903 1.00 63.23 H new ATOM 0 HD23 LEU A 31 -6.988 15.780 1.910 1.00 63.23 H new ATOM 506 N THR A 32 -3.206 12.047 2.863 1.00 11.33 N ATOM 507 CA THR A 32 -1.882 11.440 2.818 1.00 10.11 C ATOM 508 C THR A 32 -1.633 10.764 1.475 1.00 43.23 C ATOM 509 O THR A 32 -2.204 9.713 1.181 1.00 11.23 O ATOM 510 CB THR A 32 -1.701 10.404 3.943 1.00 64.40 C ATOM 511 OG1 THR A 32 -2.025 10.991 5.208 1.00 51.33 O ATOM 512 CG2 THR A 32 -0.272 9.881 3.972 1.00 11.33 C ATOM 0 H THR A 32 -3.963 11.394 3.066 1.00 11.33 H new ATOM 0 HA THR A 32 -1.160 12.245 2.956 1.00 10.11 H new ATOM 0 HB THR A 32 -2.374 9.569 3.748 1.00 64.40 H new ATOM 0 HG1 THR A 32 -1.909 10.325 5.917 1.00 51.33 H new ATOM 0 HG21 THR A 32 -0.168 9.151 4.775 1.00 11.33 H new ATOM 0 HG22 THR A 32 -0.038 9.408 3.018 1.00 11.33 H new ATOM 0 HG23 THR A 32 0.415 10.709 4.144 1.00 11.33 H new ATOM 520 N LEU A 33 -0.776 11.372 0.662 1.00 51.53 N ATOM 521 CA LEU A 33 -0.450 10.828 -0.652 1.00 10.40 C ATOM 522 C LEU A 33 0.162 9.437 -0.528 1.00 70.34 C ATOM 523 O LEU A 33 0.851 9.134 0.447 1.00 52.01 O ATOM 524 CB LEU A 33 0.516 11.760 -1.386 1.00 24.41 C ATOM 525 CG LEU A 33 -0.123 12.805 -2.300 1.00 51.22 C ATOM 526 CD1 LEU A 33 -0.599 12.163 -3.594 1.00 51.21 C ATOM 527 CD2 LEU A 33 -1.277 13.500 -1.591 1.00 63.43 C ATOM 0 H LEU A 33 -0.294 12.242 0.889 1.00 51.53 H new ATOM 0 HA LEU A 33 -1.374 10.748 -1.225 1.00 10.40 H new ATOM 0 HB2 LEU A 33 1.123 12.278 -0.644 1.00 24.41 H new ATOM 0 HB3 LEU A 33 1.194 11.150 -1.983 1.00 24.41 H new ATOM 0 HG LEU A 33 0.630 13.554 -2.546 1.00 51.22 H new ATOM 0 HD11 LEU A 33 -1.051 12.922 -4.232 1.00 51.21 H new ATOM 0 HD12 LEU A 33 0.249 11.713 -4.110 1.00 51.21 H new ATOM 0 HD13 LEU A 33 -1.336 11.393 -3.368 1.00 51.21 H new ATOM 0 HD21 LEU A 33 -1.720 14.241 -2.257 1.00 63.43 H new ATOM 0 HD22 LEU A 33 -2.031 12.763 -1.315 1.00 63.43 H new ATOM 0 HD23 LEU A 33 -0.907 13.995 -0.693 1.00 63.43 H new ATOM 539 N LEU A 34 -0.092 8.594 -1.523 1.00 42.15 N ATOM 540 CA LEU A 34 0.436 7.234 -1.528 1.00 1.11 C ATOM 541 C LEU A 34 1.276 6.980 -2.776 1.00 1.25 C ATOM 542 O LEU A 34 2.466 6.680 -2.684 1.00 53.32 O ATOM 543 CB LEU A 34 -0.708 6.222 -1.455 1.00 32.41 C ATOM 544 CG LEU A 34 -1.417 6.106 -0.105 1.00 11.00 C ATOM 545 CD1 LEU A 34 -2.435 4.976 -0.132 1.00 1.45 C ATOM 546 CD2 LEU A 34 -0.406 5.889 1.011 1.00 10.35 C ATOM 0 H LEU A 34 -0.660 8.828 -2.337 1.00 42.15 H new ATOM 0 HA LEU A 34 1.075 7.115 -0.653 1.00 1.11 H new ATOM 0 HB2 LEU A 34 -1.448 6.486 -2.210 1.00 32.41 H new ATOM 0 HB3 LEU A 34 -0.316 5.241 -1.722 1.00 32.41 H new ATOM 0 HG LEU A 34 -1.946 7.039 0.088 1.00 11.00 H new ATOM 0 HD11 LEU A 34 -2.929 4.909 0.837 1.00 1.45 H new ATOM 0 HD12 LEU A 34 -3.177 5.173 -0.905 1.00 1.45 H new ATOM 0 HD13 LEU A 34 -1.929 4.035 -0.347 1.00 1.45 H new ATOM 0 HD21 LEU A 34 -0.928 5.809 1.964 1.00 10.35 H new ATOM 0 HD22 LEU A 34 0.151 4.971 0.824 1.00 10.35 H new ATOM 0 HD23 LEU A 34 0.284 6.732 1.045 1.00 10.35 H new ATOM 558 N ASN A 35 0.649 7.105 -3.941 1.00 33.34 N ATOM 559 CA ASN A 35 1.339 6.890 -5.207 1.00 41.22 C ATOM 560 C ASN A 35 1.960 8.188 -5.715 1.00 1.12 C ATOM 561 O ASN A 35 3.181 8.347 -5.712 1.00 13.03 O ATOM 562 CB ASN A 35 0.370 6.333 -6.252 1.00 23.51 C ATOM 563 CG ASN A 35 1.039 6.095 -7.592 1.00 41.31 C ATOM 564 OD1 ASN A 35 0.481 6.414 -8.642 1.00 52.00 O ATOM 565 ND2 ASN A 35 2.242 5.533 -7.562 1.00 34.42 N ATOM 0 H ASN A 35 -0.336 7.354 -4.034 1.00 33.34 H new ATOM 0 HA ASN A 35 2.137 6.167 -5.039 1.00 41.22 H new ATOM 0 HB2 ASN A 35 -0.053 5.396 -5.889 1.00 23.51 H new ATOM 0 HB3 ASN A 35 -0.459 7.028 -6.381 1.00 23.51 H new ATOM 0 HD21 ASN A 35 2.741 5.350 -8.432 1.00 34.42 H new ATOM 0 HD22 ASN A 35 2.667 5.285 -6.669 1.00 34.42 H new ATOM 572 N SER A 36 1.111 9.114 -6.150 1.00 31.52 N ATOM 573 CA SER A 36 1.576 10.397 -6.664 1.00 32.44 C ATOM 574 C SER A 36 2.321 10.216 -7.983 1.00 34.12 C ATOM 575 O SER A 36 3.063 11.098 -8.417 1.00 32.50 O ATOM 576 CB SER A 36 2.485 11.080 -5.641 1.00 5.02 C ATOM 577 OG SER A 36 1.871 12.239 -5.106 1.00 14.22 O ATOM 0 H SER A 36 0.097 8.999 -6.157 1.00 31.52 H new ATOM 0 HA SER A 36 0.704 11.027 -6.843 1.00 32.44 H new ATOM 0 HB2 SER A 36 2.718 10.384 -4.835 1.00 5.02 H new ATOM 0 HB3 SER A 36 3.430 11.350 -6.113 1.00 5.02 H new ATOM 0 HG SER A 36 1.918 12.212 -4.128 1.00 14.22 H new ATOM 583 N THR A 37 2.117 9.065 -8.617 1.00 41.43 N ATOM 584 CA THR A 37 2.769 8.767 -9.886 1.00 71.31 C ATOM 585 C THR A 37 1.831 9.024 -11.060 1.00 44.51 C ATOM 586 O THR A 37 2.266 9.435 -12.135 1.00 62.22 O ATOM 587 CB THR A 37 3.250 7.304 -9.940 1.00 3.52 C ATOM 588 OG1 THR A 37 4.139 7.041 -8.848 1.00 71.12 O ATOM 589 CG2 THR A 37 3.956 7.015 -11.256 1.00 10.00 C ATOM 0 H THR A 37 1.506 8.325 -8.272 1.00 41.43 H new ATOM 0 HA THR A 37 3.631 9.429 -9.961 1.00 71.31 H new ATOM 0 HB THR A 37 2.378 6.654 -9.864 1.00 3.52 H new ATOM 0 HG1 THR A 37 4.562 6.166 -8.974 1.00 71.12 H new ATOM 0 HG21 THR A 37 4.287 5.976 -11.271 1.00 10.00 H new ATOM 0 HG22 THR A 37 3.268 7.189 -12.084 1.00 10.00 H new ATOM 0 HG23 THR A 37 4.820 7.672 -11.358 1.00 10.00 H new ATOM 597 N ASN A 38 0.542 8.782 -10.846 1.00 63.53 N ATOM 598 CA ASN A 38 -0.457 8.988 -11.888 1.00 34.11 C ATOM 599 C ASN A 38 -1.130 10.349 -11.734 1.00 71.43 C ATOM 600 O ASN A 38 -2.037 10.517 -10.919 1.00 1.13 O ATOM 601 CB ASN A 38 -1.510 7.878 -11.841 1.00 44.12 C ATOM 602 CG ASN A 38 -2.669 8.140 -12.783 1.00 43.22 C ATOM 603 OD1 ASN A 38 -3.833 8.026 -12.400 1.00 21.33 O ATOM 604 ND2 ASN A 38 -2.354 8.494 -14.024 1.00 31.10 N ATOM 0 H ASN A 38 0.165 8.443 -9.961 1.00 63.53 H new ATOM 0 HA ASN A 38 0.049 8.959 -12.853 1.00 34.11 H new ATOM 0 HB2 ASN A 38 -1.043 6.927 -12.099 1.00 44.12 H new ATOM 0 HB3 ASN A 38 -1.887 7.782 -10.823 1.00 44.12 H new ATOM 0 HD21 ASN A 38 -3.091 8.684 -14.703 1.00 31.10 H new ATOM 0 HD22 ASN A 38 -1.375 8.576 -14.298 1.00 31.10 H new ATOM 611 N LYS A 39 -0.680 11.317 -12.524 1.00 51.55 N ATOM 612 CA LYS A 39 -1.238 12.664 -12.479 1.00 74.42 C ATOM 613 C LYS A 39 -2.763 12.621 -12.491 1.00 11.03 C ATOM 614 O LYS A 39 -3.417 13.240 -11.651 1.00 31.52 O ATOM 615 CB LYS A 39 -0.732 13.488 -13.665 1.00 2.23 C ATOM 616 CG LYS A 39 -1.426 14.831 -13.813 1.00 0.14 C ATOM 617 CD LYS A 39 -0.931 15.583 -15.036 1.00 44.14 C ATOM 618 CE LYS A 39 -1.885 15.428 -16.210 1.00 55.12 C ATOM 619 NZ LYS A 39 -1.193 14.913 -17.424 1.00 54.20 N ATOM 0 H LYS A 39 0.070 11.194 -13.204 1.00 51.55 H new ATOM 0 HA LYS A 39 -0.912 13.135 -11.552 1.00 74.42 H new ATOM 0 HB2 LYS A 39 0.339 13.653 -13.551 1.00 2.23 H new ATOM 0 HB3 LYS A 39 -0.871 12.914 -14.581 1.00 2.23 H new ATOM 0 HG2 LYS A 39 -2.503 14.679 -13.890 1.00 0.14 H new ATOM 0 HG3 LYS A 39 -1.252 15.432 -12.920 1.00 0.14 H new ATOM 0 HD2 LYS A 39 -0.819 16.640 -14.794 1.00 44.14 H new ATOM 0 HD3 LYS A 39 0.056 15.214 -15.316 1.00 44.14 H new ATOM 0 HE2 LYS A 39 -2.691 14.747 -15.935 1.00 55.12 H new ATOM 0 HE3 LYS A 39 -2.344 16.391 -16.435 1.00 55.12 H new ATOM 0 HZ1 LYS A 39 -1.878 14.822 -18.201 1.00 54.20 H new ATOM 0 HZ2 LYS A 39 -0.440 15.575 -17.702 1.00 54.20 H new ATOM 0 HZ3 LYS A 39 -0.777 13.982 -17.218 1.00 54.20 H new ATOM 633 N ASP A 40 -3.323 11.887 -13.446 1.00 24.31 N ATOM 634 CA ASP A 40 -4.771 11.761 -13.565 1.00 3.43 C ATOM 635 C ASP A 40 -5.399 11.417 -12.218 1.00 4.33 C ATOM 636 O ASP A 40 -6.379 12.036 -11.803 1.00 23.13 O ATOM 637 CB ASP A 40 -5.128 10.691 -14.597 1.00 34.44 C ATOM 638 CG ASP A 40 -6.623 10.457 -14.694 1.00 31.21 C ATOM 639 OD1 ASP A 40 -7.391 11.307 -14.196 1.00 3.00 O ATOM 640 OD2 ASP A 40 -7.025 9.424 -15.269 1.00 34.02 O ATOM 0 H ASP A 40 -2.796 11.370 -14.150 1.00 24.31 H new ATOM 0 HA ASP A 40 -5.169 12.720 -13.896 1.00 3.43 H new ATOM 0 HB2 ASP A 40 -4.746 10.990 -15.573 1.00 34.44 H new ATOM 0 HB3 ASP A 40 -4.633 9.756 -14.333 1.00 34.44 H new ATOM 645 N TRP A 41 -4.829 10.427 -11.541 1.00 64.00 N ATOM 646 CA TRP A 41 -5.334 10.000 -10.241 1.00 64.20 C ATOM 647 C TRP A 41 -4.186 9.714 -9.279 1.00 33.34 C ATOM 648 O TRP A 41 -3.379 8.814 -9.511 1.00 34.51 O ATOM 649 CB TRP A 41 -6.209 8.755 -10.395 1.00 11.10 C ATOM 650 CG TRP A 41 -7.568 9.050 -10.955 1.00 23.02 C ATOM 651 CD1 TRP A 41 -7.947 8.981 -12.265 1.00 61.10 C ATOM 652 CD2 TRP A 41 -8.726 9.462 -10.221 1.00 41.41 C ATOM 653 NE1 TRP A 41 -9.271 9.326 -12.390 1.00 32.51 N ATOM 654 CE2 TRP A 41 -9.772 9.624 -11.150 1.00 50.35 C ATOM 655 CE3 TRP A 41 -8.982 9.708 -8.870 1.00 2.54 C ATOM 656 CZ2 TRP A 41 -11.051 10.022 -10.770 1.00 2.14 C ATOM 657 CZ3 TRP A 41 -10.251 10.104 -8.493 1.00 74.52 C ATOM 658 CH2 TRP A 41 -11.273 10.256 -9.440 1.00 11.42 C ATOM 0 H TRP A 41 -4.017 9.905 -11.870 1.00 64.00 H new ATOM 0 HA TRP A 41 -5.936 10.810 -9.829 1.00 64.20 H new ATOM 0 HB2 TRP A 41 -5.703 8.042 -11.046 1.00 11.10 H new ATOM 0 HB3 TRP A 41 -6.321 8.276 -9.423 1.00 11.10 H new ATOM 0 HD1 TRP A 41 -7.301 8.697 -13.083 1.00 61.10 H new ATOM 0 HE1 TRP A 41 -9.796 9.356 -13.264 1.00 32.51 H new ATOM 0 HE3 TRP A 41 -8.201 9.591 -8.133 1.00 2.54 H new ATOM 0 HZ2 TRP A 41 -11.839 10.142 -11.498 1.00 2.14 H new ATOM 0 HZ3 TRP A 41 -10.459 10.300 -7.451 1.00 74.52 H new ATOM 0 HH2 TRP A 41 -12.255 10.564 -9.114 1.00 11.42 H new ATOM 669 N TRP A 42 -4.120 10.484 -8.199 1.00 22.12 N ATOM 670 CA TRP A 42 -3.070 10.312 -7.201 1.00 30.11 C ATOM 671 C TRP A 42 -3.574 9.496 -6.016 1.00 12.24 C ATOM 672 O TRP A 42 -4.335 9.994 -5.185 1.00 25.22 O ATOM 673 CB TRP A 42 -2.566 11.674 -6.721 1.00 61.11 C ATOM 674 CG TRP A 42 -1.624 12.332 -7.684 1.00 33.31 C ATOM 675 CD1 TRP A 42 -0.850 11.714 -8.625 1.00 14.23 C ATOM 676 CD2 TRP A 42 -1.356 13.733 -7.798 1.00 54.42 C ATOM 677 NE1 TRP A 42 -0.117 12.648 -9.317 1.00 35.21 N ATOM 678 CE2 TRP A 42 -0.410 13.894 -8.830 1.00 15.03 C ATOM 679 CE3 TRP A 42 -1.825 14.869 -7.131 1.00 62.44 C ATOM 680 CZ2 TRP A 42 0.075 15.144 -9.207 1.00 35.55 C ATOM 681 CZ3 TRP A 42 -1.342 16.108 -7.506 1.00 72.04 C ATOM 682 CH2 TRP A 42 -0.401 16.238 -8.537 1.00 33.24 C ATOM 0 H TRP A 42 -4.781 11.233 -7.992 1.00 22.12 H new ATOM 0 HA TRP A 42 -2.246 9.771 -7.666 1.00 30.11 H new ATOM 0 HB2 TRP A 42 -3.420 12.331 -6.553 1.00 61.11 H new ATOM 0 HB3 TRP A 42 -2.065 11.550 -5.761 1.00 61.11 H new ATOM 0 HD1 TRP A 42 -0.819 10.649 -8.799 1.00 14.23 H new ATOM 0 HE1 TRP A 42 0.539 12.446 -10.071 1.00 35.21 H new ATOM 0 HE3 TRP A 42 -2.552 14.780 -6.337 1.00 62.44 H new ATOM 0 HZ2 TRP A 42 0.801 15.246 -10.000 1.00 35.55 H new ATOM 0 HZ3 TRP A 42 -1.696 16.992 -6.996 1.00 72.04 H new ATOM 0 HH2 TRP A 42 -0.045 17.221 -8.808 1.00 33.24 H new ATOM 693 N LYS A 43 -3.146 8.240 -5.942 1.00 53.42 N ATOM 694 CA LYS A 43 -3.553 7.355 -4.857 1.00 41.13 C ATOM 695 C LYS A 43 -3.152 7.933 -3.504 1.00 45.10 C ATOM 696 O LYS A 43 -2.024 8.394 -3.324 1.00 52.13 O ATOM 697 CB LYS A 43 -2.926 5.971 -5.039 1.00 30.11 C ATOM 698 CG LYS A 43 -3.247 5.005 -3.911 1.00 52.24 C ATOM 699 CD LYS A 43 -2.046 4.146 -3.554 1.00 71.33 C ATOM 700 CE LYS A 43 -2.058 2.828 -4.315 1.00 3.35 C ATOM 701 NZ LYS A 43 -0.870 2.689 -5.202 1.00 3.53 N ATOM 0 H LYS A 43 -2.517 7.812 -6.621 1.00 53.42 H new ATOM 0 HA LYS A 43 -4.639 7.262 -4.885 1.00 41.13 H new ATOM 0 HB2 LYS A 43 -3.273 5.545 -5.981 1.00 30.11 H new ATOM 0 HB3 LYS A 43 -1.844 6.079 -5.117 1.00 30.11 H new ATOM 0 HG2 LYS A 43 -3.570 5.564 -3.033 1.00 52.24 H new ATOM 0 HG3 LYS A 43 -4.079 4.365 -4.205 1.00 52.24 H new ATOM 0 HD2 LYS A 43 -1.128 4.689 -3.780 1.00 71.33 H new ATOM 0 HD3 LYS A 43 -2.044 3.949 -2.482 1.00 71.33 H new ATOM 0 HE2 LYS A 43 -2.081 2.000 -3.607 1.00 3.35 H new ATOM 0 HE3 LYS A 43 -2.967 2.762 -4.913 1.00 3.35 H new ATOM 0 HZ1 LYS A 43 -0.862 1.739 -5.625 1.00 3.53 H new ATOM 0 HZ2 LYS A 43 -0.915 3.403 -5.957 1.00 3.53 H new ATOM 0 HZ3 LYS A 43 -0.003 2.828 -4.645 1.00 3.53 H new ATOM 715 N VAL A 44 -4.081 7.904 -2.554 1.00 2.11 N ATOM 716 CA VAL A 44 -3.823 8.423 -1.216 1.00 23.30 C ATOM 717 C VAL A 44 -4.492 7.559 -0.153 1.00 63.51 C ATOM 718 O VAL A 44 -5.163 6.577 -0.470 1.00 12.31 O ATOM 719 CB VAL A 44 -4.320 9.873 -1.071 1.00 12.14 C ATOM 720 CG1 VAL A 44 -3.759 10.744 -2.184 1.00 55.33 C ATOM 721 CG2 VAL A 44 -5.841 9.916 -1.063 1.00 42.12 C ATOM 0 H VAL A 44 -5.019 7.527 -2.686 1.00 2.11 H new ATOM 0 HA VAL A 44 -2.743 8.401 -1.071 1.00 23.30 H new ATOM 0 HB VAL A 44 -3.963 10.268 -0.120 1.00 12.14 H new ATOM 0 HG11 VAL A 44 -4.121 11.765 -2.065 1.00 55.33 H new ATOM 0 HG12 VAL A 44 -2.670 10.738 -2.137 1.00 55.33 H new ATOM 0 HG13 VAL A 44 -4.083 10.355 -3.149 1.00 55.33 H new ATOM 0 HG21 VAL A 44 -6.175 10.948 -0.960 1.00 42.12 H new ATOM 0 HG22 VAL A 44 -6.222 9.503 -1.997 1.00 42.12 H new ATOM 0 HG23 VAL A 44 -6.217 9.327 -0.226 1.00 42.12 H new ATOM 731 N GLU A 45 -4.304 7.931 1.109 1.00 23.02 N ATOM 732 CA GLU A 45 -4.889 7.189 2.219 1.00 35.32 C ATOM 733 C GLU A 45 -5.674 8.118 3.141 1.00 74.21 C ATOM 734 O GLU A 45 -5.127 9.074 3.690 1.00 42.13 O ATOM 735 CB GLU A 45 -3.797 6.468 3.013 1.00 54.42 C ATOM 736 CG GLU A 45 -4.292 5.232 3.744 1.00 62.50 C ATOM 737 CD GLU A 45 -3.427 4.014 3.482 1.00 44.11 C ATOM 738 OE1 GLU A 45 -2.186 4.161 3.464 1.00 15.13 O ATOM 739 OE2 GLU A 45 -3.989 2.915 3.294 1.00 1.21 O ATOM 0 H GLU A 45 -3.751 8.742 1.388 1.00 23.02 H new ATOM 0 HA GLU A 45 -5.575 6.450 1.806 1.00 35.32 H new ATOM 0 HB2 GLU A 45 -2.995 6.181 2.333 1.00 54.42 H new ATOM 0 HB3 GLU A 45 -3.368 7.161 3.737 1.00 54.42 H new ATOM 0 HG2 GLU A 45 -4.315 5.433 4.815 1.00 62.50 H new ATOM 0 HG3 GLU A 45 -5.316 5.019 3.437 1.00 62.50 H new ATOM 746 N VAL A 46 -6.962 7.829 3.306 1.00 45.33 N ATOM 747 CA VAL A 46 -7.823 8.637 4.161 1.00 43.44 C ATOM 748 C VAL A 46 -8.776 7.761 4.966 1.00 50.44 C ATOM 749 O VAL A 46 -9.434 6.878 4.419 1.00 75.23 O ATOM 750 CB VAL A 46 -8.643 9.647 3.337 1.00 52.44 C ATOM 751 CG1 VAL A 46 -7.790 10.850 2.963 1.00 71.14 C ATOM 752 CG2 VAL A 46 -9.214 8.981 2.094 1.00 54.41 C ATOM 0 H VAL A 46 -7.431 7.041 2.859 1.00 45.33 H new ATOM 0 HA VAL A 46 -7.171 9.181 4.844 1.00 43.44 H new ATOM 0 HB VAL A 46 -9.474 9.998 3.948 1.00 52.44 H new ATOM 0 HG11 VAL A 46 -8.387 11.552 2.381 1.00 71.14 H new ATOM 0 HG12 VAL A 46 -7.434 11.340 3.869 1.00 71.14 H new ATOM 0 HG13 VAL A 46 -6.937 10.521 2.370 1.00 71.14 H new ATOM 0 HG21 VAL A 46 -9.791 9.709 1.523 1.00 54.41 H new ATOM 0 HG22 VAL A 46 -8.399 8.600 1.478 1.00 54.41 H new ATOM 0 HG23 VAL A 46 -9.862 8.156 2.389 1.00 54.41 H new ATOM 762 N ASN A 47 -8.845 8.013 6.269 1.00 42.42 N ATOM 763 CA ASN A 47 -9.718 7.247 7.150 1.00 12.23 C ATOM 764 C ASN A 47 -9.689 5.765 6.790 1.00 34.15 C ATOM 765 O ASN A 47 -10.689 5.206 6.338 1.00 64.11 O ATOM 766 CB ASN A 47 -11.152 7.776 7.068 1.00 64.23 C ATOM 767 CG ASN A 47 -11.516 8.243 5.672 1.00 42.42 C ATOM 768 OD1 ASN A 47 -11.343 9.414 5.332 1.00 1.14 O ATOM 769 ND2 ASN A 47 -12.023 7.328 4.855 1.00 74.41 N ATOM 0 H ASN A 47 -8.307 8.742 6.738 1.00 42.42 H new ATOM 0 HA ASN A 47 -9.354 7.362 8.171 1.00 12.23 H new ATOM 0 HB2 ASN A 47 -11.844 6.993 7.378 1.00 64.23 H new ATOM 0 HB3 ASN A 47 -11.272 8.603 7.768 1.00 64.23 H new ATOM 0 HD21 ASN A 47 -12.286 7.584 3.903 1.00 74.41 H new ATOM 0 HD22 ASN A 47 -12.149 6.369 5.179 1.00 74.41 H new ATOM 776 N ASP A 48 -8.538 5.134 6.995 1.00 13.44 N ATOM 777 CA ASP A 48 -8.379 3.716 6.694 1.00 10.34 C ATOM 778 C ASP A 48 -9.069 3.359 5.382 1.00 73.50 C ATOM 779 O ASP A 48 -9.652 2.282 5.249 1.00 0.20 O ATOM 780 CB ASP A 48 -8.946 2.865 7.832 1.00 43.03 C ATOM 781 CG ASP A 48 -8.062 1.678 8.162 1.00 73.12 C ATOM 782 OD1 ASP A 48 -8.218 0.623 7.511 1.00 10.04 O ATOM 783 OD2 ASP A 48 -7.215 1.804 9.070 1.00 42.00 O ATOM 0 H ASP A 48 -7.701 5.582 7.368 1.00 13.44 H new ATOM 0 HA ASP A 48 -7.314 3.508 6.591 1.00 10.34 H new ATOM 0 HB2 ASP A 48 -9.065 3.484 8.721 1.00 43.03 H new ATOM 0 HB3 ASP A 48 -9.939 2.510 7.556 1.00 43.03 H new ATOM 788 N ARG A 49 -9.000 4.268 4.416 1.00 54.52 N ATOM 789 CA ARG A 49 -9.621 4.050 3.115 1.00 63.34 C ATOM 790 C ARG A 49 -8.799 4.699 2.005 1.00 61.43 C ATOM 791 O ARG A 49 -9.060 5.835 1.610 1.00 23.14 O ATOM 792 CB ARG A 49 -11.044 4.610 3.104 1.00 72.31 C ATOM 793 CG ARG A 49 -12.121 3.537 3.088 1.00 23.22 C ATOM 794 CD ARG A 49 -12.228 2.876 1.723 1.00 73.40 C ATOM 795 NE ARG A 49 -13.562 3.023 1.147 1.00 33.32 N ATOM 796 CZ ARG A 49 -14.032 2.251 0.173 1.00 24.22 C ATOM 797 NH1 ARG A 49 -13.279 1.283 -0.331 1.00 30.53 N ATOM 798 NH2 ARG A 49 -15.256 2.447 -0.298 1.00 73.43 N ATOM 0 H ARG A 49 -8.520 5.163 4.509 1.00 54.52 H new ATOM 0 HA ARG A 49 -9.660 2.976 2.935 1.00 63.34 H new ATOM 0 HB2 ARG A 49 -11.184 5.240 3.982 1.00 72.31 H new ATOM 0 HB3 ARG A 49 -11.167 5.249 2.230 1.00 72.31 H new ATOM 0 HG2 ARG A 49 -11.896 2.783 3.842 1.00 23.22 H new ATOM 0 HG3 ARG A 49 -13.081 3.979 3.356 1.00 23.22 H new ATOM 0 HD2 ARG A 49 -11.492 3.314 1.049 1.00 73.40 H new ATOM 0 HD3 ARG A 49 -11.987 1.817 1.813 1.00 73.40 H new ATOM 0 HE ARG A 49 -14.166 3.759 1.513 1.00 33.32 H new ATOM 0 HH11 ARG A 49 -12.337 1.130 0.029 1.00 30.53 H new ATOM 0 HH12 ARG A 49 -13.642 0.692 -1.079 1.00 30.53 H new ATOM 0 HH21 ARG A 49 -15.838 3.191 0.087 1.00 73.43 H new ATOM 0 HH22 ARG A 49 -15.616 1.854 -1.046 1.00 73.43 H new ATOM 812 N GLN A 50 -7.806 3.969 1.506 1.00 32.25 N ATOM 813 CA GLN A 50 -6.946 4.474 0.443 1.00 0.32 C ATOM 814 C GLN A 50 -7.517 4.130 -0.929 1.00 3.34 C ATOM 815 O GLN A 50 -8.057 3.044 -1.133 1.00 21.03 O ATOM 816 CB GLN A 50 -5.536 3.898 0.581 1.00 20.44 C ATOM 817 CG GLN A 50 -5.484 2.383 0.466 1.00 34.43 C ATOM 818 CD GLN A 50 -5.267 1.913 -0.958 1.00 72.45 C ATOM 819 OE1 GLN A 50 -6.102 1.207 -1.526 1.00 12.41 O ATOM 820 NE2 GLN A 50 -4.141 2.302 -1.545 1.00 75.24 N ATOM 0 H GLN A 50 -7.578 3.026 1.821 1.00 32.25 H new ATOM 0 HA GLN A 50 -6.898 5.559 0.534 1.00 0.32 H new ATOM 0 HB2 GLN A 50 -4.897 4.335 -0.187 1.00 20.44 H new ATOM 0 HB3 GLN A 50 -5.124 4.195 1.545 1.00 20.44 H new ATOM 0 HG2 GLN A 50 -4.681 2.002 1.097 1.00 34.43 H new ATOM 0 HG3 GLN A 50 -6.415 1.961 0.846 1.00 34.43 H new ATOM 0 HE21 GLN A 50 -3.477 2.887 -1.038 1.00 75.24 H new ATOM 0 HE22 GLN A 50 -3.940 2.016 -2.503 1.00 75.24 H new ATOM 829 N GLY A 51 -7.393 5.064 -1.867 1.00 13.30 N ATOM 830 CA GLY A 51 -7.902 4.841 -3.208 1.00 31.25 C ATOM 831 C GLY A 51 -7.203 5.698 -4.244 1.00 25.14 C ATOM 832 O GLY A 51 -6.007 5.536 -4.489 1.00 1.31 O ATOM 0 H GLY A 51 -6.949 5.971 -1.722 1.00 13.30 H new ATOM 0 HA2 GLY A 51 -7.781 3.790 -3.469 1.00 31.25 H new ATOM 0 HA3 GLY A 51 -8.971 5.053 -3.227 1.00 31.25 H new ATOM 836 N PHE A 52 -7.949 6.612 -4.855 1.00 60.41 N ATOM 837 CA PHE A 52 -7.394 7.496 -5.873 1.00 3.00 C ATOM 838 C PHE A 52 -8.006 8.890 -5.775 1.00 54.12 C ATOM 839 O PHE A 52 -9.227 9.048 -5.812 1.00 43.21 O ATOM 840 CB PHE A 52 -7.635 6.917 -7.269 1.00 12.24 C ATOM 841 CG PHE A 52 -6.629 5.876 -7.668 1.00 41.33 C ATOM 842 CD1 PHE A 52 -5.313 6.228 -7.925 1.00 34.23 C ATOM 843 CD2 PHE A 52 -6.999 4.546 -7.788 1.00 45.30 C ATOM 844 CE1 PHE A 52 -4.385 5.272 -8.292 1.00 43.34 C ATOM 845 CE2 PHE A 52 -6.074 3.586 -8.155 1.00 12.52 C ATOM 846 CZ PHE A 52 -4.766 3.950 -8.409 1.00 11.15 C ATOM 0 H PHE A 52 -8.940 6.760 -4.663 1.00 60.41 H new ATOM 0 HA PHE A 52 -6.321 7.577 -5.702 1.00 3.00 H new ATOM 0 HB2 PHE A 52 -8.633 6.479 -7.305 1.00 12.24 H new ATOM 0 HB3 PHE A 52 -7.616 7.727 -7.998 1.00 12.24 H new ATOM 0 HD1 PHE A 52 -5.010 7.261 -7.837 1.00 34.23 H new ATOM 0 HD2 PHE A 52 -8.021 4.256 -7.593 1.00 45.30 H new ATOM 0 HE1 PHE A 52 -3.362 5.559 -8.487 1.00 43.34 H new ATOM 0 HE2 PHE A 52 -6.374 2.552 -8.243 1.00 12.52 H new ATOM 0 HZ PHE A 52 -4.043 3.202 -8.699 1.00 11.15 H new ATOM 856 N VAL A 53 -7.150 9.899 -5.650 1.00 20.14 N ATOM 857 CA VAL A 53 -7.605 11.280 -5.547 1.00 15.11 C ATOM 858 C VAL A 53 -7.258 12.068 -6.805 1.00 1.43 C ATOM 859 O VAL A 53 -6.178 11.925 -7.378 1.00 51.25 O ATOM 860 CB VAL A 53 -6.988 11.986 -4.325 1.00 65.50 C ATOM 861 CG1 VAL A 53 -5.960 13.016 -4.767 1.00 10.54 C ATOM 862 CG2 VAL A 53 -8.073 12.632 -3.478 1.00 33.31 C ATOM 0 H VAL A 53 -6.137 9.786 -5.618 1.00 20.14 H new ATOM 0 HA VAL A 53 -8.688 11.248 -5.429 1.00 15.11 H new ATOM 0 HB VAL A 53 -6.480 11.240 -3.714 1.00 65.50 H new ATOM 0 HG11 VAL A 53 -5.535 13.505 -3.891 1.00 10.54 H new ATOM 0 HG12 VAL A 53 -5.167 12.521 -5.327 1.00 10.54 H new ATOM 0 HG13 VAL A 53 -6.441 13.761 -5.400 1.00 10.54 H new ATOM 0 HG21 VAL A 53 -7.618 13.126 -2.619 1.00 33.31 H new ATOM 0 HG22 VAL A 53 -8.612 13.367 -4.076 1.00 33.31 H new ATOM 0 HG23 VAL A 53 -8.767 11.867 -3.131 1.00 33.31 H new ATOM 872 N PRO A 54 -8.194 12.922 -7.245 1.00 43.42 N ATOM 873 CA PRO A 54 -8.009 13.752 -8.440 1.00 31.04 C ATOM 874 C PRO A 54 -6.969 14.847 -8.230 1.00 22.13 C ATOM 875 O PRO A 54 -7.134 15.718 -7.377 1.00 14.14 O ATOM 876 CB PRO A 54 -9.394 14.365 -8.663 1.00 4.51 C ATOM 877 CG PRO A 54 -10.030 14.364 -7.316 1.00 74.41 C ATOM 878 CD PRO A 54 -9.504 13.144 -6.611 1.00 0.32 C ATOM 0 HA PRO A 54 -7.643 13.172 -9.287 1.00 31.04 H new ATOM 0 HB2 PRO A 54 -9.320 15.375 -9.065 1.00 4.51 H new ATOM 0 HB3 PRO A 54 -9.976 13.780 -9.376 1.00 4.51 H new ATOM 0 HG2 PRO A 54 -9.780 15.271 -6.766 1.00 74.41 H new ATOM 0 HG3 PRO A 54 -11.116 14.330 -7.397 1.00 74.41 H new ATOM 0 HD2 PRO A 54 -9.408 13.310 -5.538 1.00 0.32 H new ATOM 0 HD3 PRO A 54 -10.165 12.287 -6.743 1.00 0.32 H new ATOM 886 N ALA A 55 -5.897 14.796 -9.014 1.00 1.43 N ATOM 887 CA ALA A 55 -4.831 15.786 -8.915 1.00 60.31 C ATOM 888 C ALA A 55 -5.350 17.185 -9.230 1.00 65.34 C ATOM 889 O ALA A 55 -5.192 18.109 -8.434 1.00 45.50 O ATOM 890 CB ALA A 55 -3.686 15.422 -9.848 1.00 44.55 C ATOM 0 H ALA A 55 -5.744 14.080 -9.724 1.00 1.43 H new ATOM 0 HA ALA A 55 -4.463 15.787 -7.889 1.00 60.31 H new ATOM 0 HB1 ALA A 55 -2.897 16.169 -9.764 1.00 44.55 H new ATOM 0 HB2 ALA A 55 -3.290 14.444 -9.574 1.00 44.55 H new ATOM 0 HB3 ALA A 55 -4.049 15.392 -10.875 1.00 44.55 H new ATOM 896 N ALA A 56 -5.968 17.332 -10.397 1.00 53.32 N ATOM 897 CA ALA A 56 -6.511 18.618 -10.817 1.00 11.43 C ATOM 898 C ALA A 56 -7.338 19.254 -9.705 1.00 12.34 C ATOM 899 O ALA A 56 -7.356 20.476 -9.552 1.00 22.12 O ATOM 900 CB ALA A 56 -7.352 18.452 -12.073 1.00 75.54 C ATOM 0 H ALA A 56 -6.105 16.577 -11.068 1.00 53.32 H new ATOM 0 HA ALA A 56 -5.675 19.282 -11.038 1.00 11.43 H new ATOM 0 HB1 ALA A 56 -7.751 19.421 -12.375 1.00 75.54 H new ATOM 0 HB2 ALA A 56 -6.733 18.049 -12.875 1.00 75.54 H new ATOM 0 HB3 ALA A 56 -8.176 17.767 -11.871 1.00 75.54 H new ATOM 906 N TYR A 57 -8.022 18.419 -8.931 1.00 75.22 N ATOM 907 CA TYR A 57 -8.854 18.900 -7.835 1.00 14.13 C ATOM 908 C TYR A 57 -8.092 18.860 -6.514 1.00 42.20 C ATOM 909 O TYR A 57 -8.646 18.504 -5.474 1.00 62.10 O ATOM 910 CB TYR A 57 -10.128 18.060 -7.727 1.00 11.05 C ATOM 911 CG TYR A 57 -11.103 18.289 -8.860 1.00 3.24 C ATOM 912 CD1 TYR A 57 -11.546 19.568 -9.173 1.00 4.51 C ATOM 913 CD2 TYR A 57 -11.581 17.227 -9.616 1.00 74.22 C ATOM 914 CE1 TYR A 57 -12.436 19.783 -10.207 1.00 35.32 C ATOM 915 CE2 TYR A 57 -12.471 17.432 -10.653 1.00 32.22 C ATOM 916 CZ TYR A 57 -12.896 18.711 -10.944 1.00 40.40 C ATOM 917 OH TYR A 57 -13.783 18.920 -11.975 1.00 34.41 O ATOM 0 H TYR A 57 -8.017 17.405 -9.043 1.00 75.22 H new ATOM 0 HA TYR A 57 -9.125 19.934 -8.046 1.00 14.13 H new ATOM 0 HB2 TYR A 57 -9.856 17.005 -7.701 1.00 11.05 H new ATOM 0 HB3 TYR A 57 -10.623 18.285 -6.782 1.00 11.05 H new ATOM 0 HD1 TYR A 57 -11.188 20.409 -8.598 1.00 4.51 H new ATOM 0 HD2 TYR A 57 -11.252 16.224 -9.390 1.00 74.22 H new ATOM 0 HE1 TYR A 57 -12.770 20.784 -10.437 1.00 35.32 H new ATOM 0 HE2 TYR A 57 -12.832 16.595 -11.232 1.00 32.22 H new ATOM 0 HH TYR A 57 -14.007 18.062 -12.393 1.00 34.41 H new ATOM 927 N VAL A 58 -6.816 19.230 -6.564 1.00 22.53 N ATOM 928 CA VAL A 58 -5.976 19.238 -5.372 1.00 45.42 C ATOM 929 C VAL A 58 -4.931 20.347 -5.444 1.00 72.33 C ATOM 930 O VAL A 58 -4.749 20.976 -6.486 1.00 44.45 O ATOM 931 CB VAL A 58 -5.262 17.887 -5.179 1.00 3.33 C ATOM 932 CG1 VAL A 58 -3.839 17.953 -5.713 1.00 51.50 C ATOM 933 CG2 VAL A 58 -5.271 17.486 -3.711 1.00 62.35 C ATOM 0 H VAL A 58 -6.342 19.528 -7.417 1.00 22.53 H new ATOM 0 HA VAL A 58 -6.634 19.417 -4.522 1.00 45.42 H new ATOM 0 HB VAL A 58 -5.801 17.127 -5.744 1.00 3.33 H new ATOM 0 HG11 VAL A 58 -3.351 16.989 -5.568 1.00 51.50 H new ATOM 0 HG12 VAL A 58 -3.860 18.192 -6.776 1.00 51.50 H new ATOM 0 HG13 VAL A 58 -3.285 18.725 -5.178 1.00 51.50 H new ATOM 0 HG21 VAL A 58 -4.763 16.529 -3.592 1.00 62.35 H new ATOM 0 HG22 VAL A 58 -4.756 18.246 -3.123 1.00 62.35 H new ATOM 0 HG23 VAL A 58 -6.301 17.395 -3.365 1.00 62.35 H new ATOM 943 N LYS A 59 -4.247 20.581 -4.330 1.00 22.42 N ATOM 944 CA LYS A 59 -3.218 21.612 -4.265 1.00 71.02 C ATOM 945 C LYS A 59 -2.222 21.318 -3.148 1.00 62.53 C ATOM 946 O LYS A 59 -2.575 21.326 -1.969 1.00 2.31 O ATOM 947 CB LYS A 59 -3.857 22.985 -4.044 1.00 42.14 C ATOM 948 CG LYS A 59 -3.655 23.943 -5.206 1.00 13.35 C ATOM 949 CD LYS A 59 -3.142 25.293 -4.732 1.00 60.21 C ATOM 950 CE LYS A 59 -4.221 26.073 -3.997 1.00 51.24 C ATOM 951 NZ LYS A 59 -5.332 26.473 -4.905 1.00 61.02 N ATOM 0 H LYS A 59 -4.387 20.070 -3.458 1.00 22.42 H new ATOM 0 HA LYS A 59 -2.682 21.615 -5.214 1.00 71.02 H new ATOM 0 HB2 LYS A 59 -4.926 22.856 -3.872 1.00 42.14 H new ATOM 0 HB3 LYS A 59 -3.440 23.430 -3.140 1.00 42.14 H new ATOM 0 HG2 LYS A 59 -2.948 23.512 -5.915 1.00 13.35 H new ATOM 0 HG3 LYS A 59 -4.598 24.077 -5.737 1.00 13.35 H new ATOM 0 HD2 LYS A 59 -2.285 25.147 -4.074 1.00 60.21 H new ATOM 0 HD3 LYS A 59 -2.792 25.871 -5.587 1.00 60.21 H new ATOM 0 HE2 LYS A 59 -4.618 25.466 -3.183 1.00 51.24 H new ATOM 0 HE3 LYS A 59 -3.782 26.963 -3.546 1.00 51.24 H new ATOM 0 HZ1 LYS A 59 -5.890 27.228 -4.459 1.00 61.02 H new ATOM 0 HZ2 LYS A 59 -4.939 26.818 -5.804 1.00 61.02 H new ATOM 0 HZ3 LYS A 59 -5.944 25.652 -5.088 1.00 61.02 H new ATOM 965 N LYS A 60 -0.975 21.058 -3.527 1.00 41.32 N ATOM 966 CA LYS A 60 0.074 20.764 -2.558 1.00 61.13 C ATOM 967 C LYS A 60 0.344 21.971 -1.665 1.00 62.33 C ATOM 968 O LYS A 60 1.167 22.827 -1.993 1.00 61.30 O ATOM 969 CB LYS A 60 1.360 20.351 -3.278 1.00 30.53 C ATOM 970 CG LYS A 60 2.231 19.403 -2.471 1.00 75.30 C ATOM 971 CD LYS A 60 2.743 20.061 -1.201 1.00 31.22 C ATOM 972 CE LYS A 60 4.194 19.693 -0.929 1.00 14.41 C ATOM 973 NZ LYS A 60 4.949 20.826 -0.324 1.00 74.35 N ATOM 0 H LYS A 60 -0.666 21.045 -4.499 1.00 41.32 H new ATOM 0 HA LYS A 60 -0.266 19.939 -1.931 1.00 61.13 H new ATOM 0 HB2 LYS A 60 1.100 19.876 -4.224 1.00 30.53 H new ATOM 0 HB3 LYS A 60 1.936 21.245 -3.518 1.00 30.53 H new ATOM 0 HG2 LYS A 60 1.659 18.511 -2.215 1.00 75.30 H new ATOM 0 HG3 LYS A 60 3.075 19.077 -3.079 1.00 75.30 H new ATOM 0 HD2 LYS A 60 2.651 21.144 -1.288 1.00 31.22 H new ATOM 0 HD3 LYS A 60 2.125 19.756 -0.357 1.00 31.22 H new ATOM 0 HE2 LYS A 60 4.231 18.833 -0.260 1.00 14.41 H new ATOM 0 HE3 LYS A 60 4.674 19.393 -1.861 1.00 14.41 H new ATOM 0 HZ1 LYS A 60 5.933 20.536 -0.154 1.00 74.35 H new ATOM 0 HZ2 LYS A 60 4.935 21.638 -0.973 1.00 74.35 H new ATOM 0 HZ3 LYS A 60 4.507 21.096 0.578 1.00 74.35 H new ATOM 987 N LEU A 61 -0.352 22.033 -0.536 1.00 31.54 N ATOM 988 CA LEU A 61 -0.186 23.134 0.406 1.00 11.21 C ATOM 989 C LEU A 61 0.318 22.627 1.754 1.00 52.53 C ATOM 990 O LEU A 61 -0.283 22.898 2.794 1.00 45.42 O ATOM 991 CB LEU A 61 -1.510 23.877 0.591 1.00 54.34 C ATOM 992 CG LEU A 61 -2.222 24.309 -0.692 1.00 73.41 C ATOM 993 CD1 LEU A 61 -3.689 24.599 -0.416 1.00 54.44 C ATOM 994 CD2 LEU A 61 -1.540 25.527 -1.297 1.00 62.21 C ATOM 0 H LEU A 61 -1.037 21.334 -0.250 1.00 31.54 H new ATOM 0 HA LEU A 61 0.555 23.821 -0.003 1.00 11.21 H new ATOM 0 HB2 LEU A 61 -2.185 23.239 1.160 1.00 54.34 H new ATOM 0 HB3 LEU A 61 -1.324 24.764 1.196 1.00 54.34 H new ATOM 0 HG LEU A 61 -2.163 23.491 -1.410 1.00 73.41 H new ATOM 0 HD11 LEU A 61 -4.180 24.905 -1.340 1.00 54.44 H new ATOM 0 HD12 LEU A 61 -4.171 23.701 -0.029 1.00 54.44 H new ATOM 0 HD13 LEU A 61 -3.770 25.399 0.320 1.00 54.44 H new ATOM 0 HD21 LEU A 61 -2.060 25.820 -2.209 1.00 62.21 H new ATOM 0 HD22 LEU A 61 -1.567 26.351 -0.584 1.00 62.21 H new ATOM 0 HD23 LEU A 61 -0.504 25.284 -1.533 1.00 62.21 H new