USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=11 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= -3.11 X(o=-3.4,f=-2.9!) USER MOD Set 1.2: A 37 THR OG1 : rot -170:sc= -0.32 USER MOD Set 2.1: A 16 GLN : amide:sc= -0.221 K(o=-0.22,f=-0.96!) USER MOD Set 2.2: A 26 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.0212) 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.129 USER MOD Single : A 24 THR OG1 : rot -89:sc= 0.918 USER MOD Single : A 25 MET CE :methyl 154:sc= -4.97! (180deg=-6.41!) 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 180:sc= -2.72! USER MOD Single : A 38 ASN : amide:sc= -1.06 K(o=-1.1,f=-5!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -3.57! C(o=-3.6!,f=-3.1!) USER MOD Single : A 50 GLN : amide:sc= -3.47! K(o=-3.5!,f=-1) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -129:sc= -0.187 (180deg=-2.45!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 8 2.065 15.334 0.668 1.00 44.42 N ATOM 104 CA LEU A 8 0.780 15.792 1.185 1.00 4.20 C ATOM 105 C LEU A 8 0.135 16.793 0.232 1.00 4.51 C ATOM 106 O LEU A 8 0.826 17.510 -0.493 1.00 14.01 O ATOM 107 CB LEU A 8 0.961 16.427 2.565 1.00 52.42 C ATOM 108 CG LEU A 8 0.293 15.699 3.732 1.00 60.14 C ATOM 109 CD1 LEU A 8 0.616 14.214 3.689 1.00 65.41 C ATOM 110 CD2 LEU A 8 0.730 16.304 5.058 1.00 34.20 C ATOM 0 HA LEU A 8 0.122 14.927 1.273 1.00 4.20 H new ATOM 0 HB2 LEU A 8 2.029 16.500 2.772 1.00 52.42 H new ATOM 0 HB3 LEU A 8 0.573 17.445 2.528 1.00 52.42 H new ATOM 0 HG LEU A 8 -0.787 15.818 3.640 1.00 60.14 H new ATOM 0 HD11 LEU A 8 0.132 13.712 4.527 1.00 65.41 H new ATOM 0 HD12 LEU A 8 0.253 13.790 2.753 1.00 65.41 H new ATOM 0 HD13 LEU A 8 1.695 14.074 3.756 1.00 65.41 H new ATOM 0 HD21 LEU A 8 0.245 15.774 5.877 1.00 34.20 H new ATOM 0 HD22 LEU A 8 1.812 16.216 5.159 1.00 34.20 H new ATOM 0 HD23 LEU A 8 0.447 17.356 5.089 1.00 34.20 H new ATOM 122 N VAL A 9 -1.193 16.839 0.240 1.00 11.02 N ATOM 123 CA VAL A 9 -1.932 17.755 -0.621 1.00 21.12 C ATOM 124 C VAL A 9 -3.215 18.229 0.053 1.00 25.13 C ATOM 125 O VAL A 9 -3.628 17.685 1.078 1.00 20.22 O ATOM 126 CB VAL A 9 -2.286 17.097 -1.968 1.00 22.34 C ATOM 127 CG1 VAL A 9 -1.029 16.603 -2.667 1.00 62.15 C ATOM 128 CG2 VAL A 9 -3.273 15.958 -1.761 1.00 10.04 C ATOM 0 H VAL A 9 -1.780 16.252 0.833 1.00 11.02 H new ATOM 0 HA VAL A 9 -1.283 18.611 -0.803 1.00 21.12 H new ATOM 0 HB VAL A 9 -2.758 17.845 -2.605 1.00 22.34 H new ATOM 0 HG11 VAL A 9 -1.299 16.141 -3.617 1.00 62.15 H new ATOM 0 HG12 VAL A 9 -0.360 17.444 -2.849 1.00 62.15 H new ATOM 0 HG13 VAL A 9 -0.526 15.869 -2.037 1.00 62.15 H new ATOM 0 HG21 VAL A 9 -3.512 15.504 -2.723 1.00 10.04 H new ATOM 0 HG22 VAL A 9 -2.830 15.208 -1.106 1.00 10.04 H new ATOM 0 HG23 VAL A 9 -4.185 16.345 -1.306 1.00 10.04 H new ATOM 138 N LEU A 10 -3.841 19.246 -0.528 1.00 61.34 N ATOM 139 CA LEU A 10 -5.079 19.794 0.016 1.00 64.14 C ATOM 140 C LEU A 10 -6.226 19.638 -0.977 1.00 41.04 C ATOM 141 O LEU A 10 -6.036 19.770 -2.186 1.00 40.11 O ATOM 142 CB LEU A 10 -4.893 21.270 0.370 1.00 0.33 C ATOM 143 CG LEU A 10 -4.300 21.560 1.750 1.00 61.24 C ATOM 144 CD1 LEU A 10 -5.309 21.241 2.842 1.00 41.20 C ATOM 145 CD2 LEU A 10 -3.018 20.766 1.957 1.00 75.45 C ATOM 0 H LEU A 10 -3.512 19.708 -1.376 1.00 61.34 H new ATOM 0 HA LEU A 10 -5.328 19.238 0.920 1.00 64.14 H new ATOM 0 HB2 LEU A 10 -4.249 21.725 -0.383 1.00 0.33 H new ATOM 0 HB3 LEU A 10 -5.862 21.764 0.302 1.00 0.33 H new ATOM 0 HG LEU A 10 -4.059 22.622 1.805 1.00 61.24 H new ATOM 0 HD11 LEU A 10 -4.870 21.453 3.817 1.00 41.20 H new ATOM 0 HD12 LEU A 10 -6.200 21.854 2.704 1.00 41.20 H new ATOM 0 HD13 LEU A 10 -5.582 20.187 2.789 1.00 41.20 H new ATOM 0 HD21 LEU A 10 -2.610 20.985 2.944 1.00 75.45 H new ATOM 0 HD22 LEU A 10 -3.234 19.700 1.882 1.00 75.45 H new ATOM 0 HD23 LEU A 10 -2.291 21.044 1.194 1.00 75.45 H new ATOM 157 N ALA A 11 -7.417 19.358 -0.458 1.00 40.44 N ATOM 158 CA ALA A 11 -8.596 19.189 -1.299 1.00 2.12 C ATOM 159 C ALA A 11 -9.002 20.508 -1.947 1.00 41.21 C ATOM 160 O ALA A 11 -9.487 21.419 -1.275 1.00 33.15 O ATOM 161 CB ALA A 11 -9.749 18.623 -0.483 1.00 65.31 C ATOM 0 H ALA A 11 -7.591 19.243 0.540 1.00 40.44 H new ATOM 0 HA ALA A 11 -8.347 18.486 -2.094 1.00 2.12 H new ATOM 0 HB1 ALA A 11 -10.623 18.502 -1.123 1.00 65.31 H new ATOM 0 HB2 ALA A 11 -9.463 17.655 -0.072 1.00 65.31 H new ATOM 0 HB3 ALA A 11 -9.988 19.306 0.332 1.00 65.31 H new ATOM 167 N LEU A 12 -8.800 20.605 -3.257 1.00 11.25 N ATOM 168 CA LEU A 12 -9.145 21.814 -3.996 1.00 41.43 C ATOM 169 C LEU A 12 -10.637 21.854 -4.309 1.00 13.41 C ATOM 170 O LEU A 12 -11.225 22.928 -4.446 1.00 64.11 O ATOM 171 CB LEU A 12 -8.338 21.890 -5.294 1.00 32.42 C ATOM 172 CG LEU A 12 -8.298 23.255 -5.981 1.00 2.12 C ATOM 173 CD1 LEU A 12 -7.062 23.374 -6.859 1.00 1.40 C ATOM 174 CD2 LEU A 12 -9.560 23.477 -6.801 1.00 14.13 C ATOM 0 H LEU A 12 -8.399 19.861 -3.828 1.00 11.25 H new ATOM 0 HA LEU A 12 -8.900 22.674 -3.372 1.00 41.43 H new ATOM 0 HB2 LEU A 12 -7.314 21.583 -5.080 1.00 32.42 H new ATOM 0 HB3 LEU A 12 -8.748 21.164 -5.996 1.00 32.42 H new ATOM 0 HG LEU A 12 -8.248 24.026 -5.212 1.00 2.12 H new ATOM 0 HD11 LEU A 12 -7.050 24.352 -7.340 1.00 1.40 H new ATOM 0 HD12 LEU A 12 -6.168 23.260 -6.246 1.00 1.40 H new ATOM 0 HD13 LEU A 12 -7.081 22.595 -7.621 1.00 1.40 H new ATOM 0 HD21 LEU A 12 -9.514 24.454 -7.283 1.00 14.13 H new ATOM 0 HD22 LEU A 12 -9.641 22.701 -7.562 1.00 14.13 H new ATOM 0 HD23 LEU A 12 -10.431 23.436 -6.147 1.00 14.13 H new ATOM 186 N TYR A 13 -11.245 20.678 -4.418 1.00 52.52 N ATOM 187 CA TYR A 13 -12.669 20.579 -4.715 1.00 33.13 C ATOM 188 C TYR A 13 -13.320 19.467 -3.897 1.00 3.45 C ATOM 189 O TYR A 13 -12.779 18.367 -3.784 1.00 35.13 O ATOM 190 CB TYR A 13 -12.884 20.321 -6.207 1.00 52.41 C ATOM 191 CG TYR A 13 -14.310 19.962 -6.560 1.00 63.44 C ATOM 192 CD1 TYR A 13 -14.599 18.800 -7.265 1.00 71.43 C ATOM 193 CD2 TYR A 13 -15.367 20.784 -6.190 1.00 62.34 C ATOM 194 CE1 TYR A 13 -15.900 18.467 -7.591 1.00 1.10 C ATOM 195 CE2 TYR A 13 -16.671 20.458 -6.510 1.00 44.45 C ATOM 196 CZ TYR A 13 -16.932 19.299 -7.211 1.00 10.30 C ATOM 197 OH TYR A 13 -18.229 18.972 -7.533 1.00 14.50 O ATOM 0 H TYR A 13 -10.774 19.780 -4.305 1.00 52.52 H new ATOM 0 HA TYR A 13 -13.137 21.526 -4.446 1.00 33.13 H new ATOM 0 HB2 TYR A 13 -12.593 21.210 -6.767 1.00 52.41 H new ATOM 0 HB3 TYR A 13 -12.225 19.513 -6.526 1.00 52.41 H new ATOM 0 HD1 TYR A 13 -13.793 18.146 -7.563 1.00 71.43 H new ATOM 0 HD2 TYR A 13 -15.166 21.693 -5.643 1.00 62.34 H new ATOM 0 HE1 TYR A 13 -16.107 17.560 -8.140 1.00 1.10 H new ATOM 0 HE2 TYR A 13 -17.481 21.107 -6.213 1.00 44.45 H new ATOM 0 HH TYR A 13 -18.835 19.662 -7.191 1.00 14.50 H new ATOM 207 N ASP A 14 -14.483 19.764 -3.328 1.00 73.23 N ATOM 208 CA ASP A 14 -15.210 18.790 -2.521 1.00 51.45 C ATOM 209 C ASP A 14 -15.599 17.575 -3.357 1.00 33.43 C ATOM 210 O ASP A 14 -16.581 17.607 -4.099 1.00 14.23 O ATOM 211 CB ASP A 14 -16.460 19.430 -1.916 1.00 13.02 C ATOM 212 CG ASP A 14 -16.142 20.677 -1.114 1.00 53.04 C ATOM 213 OD1 ASP A 14 -15.824 20.546 0.086 1.00 14.04 O ATOM 214 OD2 ASP A 14 -16.210 21.784 -1.688 1.00 75.11 O ATOM 0 H ASP A 14 -14.943 20.671 -3.410 1.00 73.23 H new ATOM 0 HA ASP A 14 -14.554 18.459 -1.715 1.00 51.45 H new ATOM 0 HB2 ASP A 14 -17.158 19.683 -2.714 1.00 13.02 H new ATOM 0 HB3 ASP A 14 -16.960 18.706 -1.273 1.00 13.02 H new ATOM 219 N TYR A 15 -14.823 16.504 -3.232 1.00 2.34 N ATOM 220 CA TYR A 15 -15.084 15.279 -3.977 1.00 71.05 C ATOM 221 C TYR A 15 -15.718 14.220 -3.081 1.00 23.24 C ATOM 222 O TYR A 15 -15.190 13.897 -2.017 1.00 35.34 O ATOM 223 CB TYR A 15 -13.788 14.740 -4.584 1.00 44.13 C ATOM 224 CG TYR A 15 -13.924 14.320 -6.030 1.00 55.45 C ATOM 225 CD1 TYR A 15 -14.482 13.093 -6.368 1.00 52.31 C ATOM 226 CD2 TYR A 15 -13.495 15.150 -7.059 1.00 15.10 C ATOM 227 CE1 TYR A 15 -14.609 12.705 -7.688 1.00 2.11 C ATOM 228 CE2 TYR A 15 -13.619 14.771 -8.381 1.00 75.25 C ATOM 229 CZ TYR A 15 -14.176 13.547 -8.691 1.00 14.51 C ATOM 230 OH TYR A 15 -14.300 13.165 -10.007 1.00 54.50 O ATOM 0 H TYR A 15 -14.007 16.460 -2.621 1.00 2.34 H new ATOM 0 HA TYR A 15 -15.783 15.515 -4.780 1.00 71.05 H new ATOM 0 HB2 TYR A 15 -13.016 15.505 -4.508 1.00 44.13 H new ATOM 0 HB3 TYR A 15 -13.450 13.886 -3.997 1.00 44.13 H new ATOM 0 HD1 TYR A 15 -14.822 12.431 -5.585 1.00 52.31 H new ATOM 0 HD2 TYR A 15 -13.057 16.108 -6.820 1.00 15.10 H new ATOM 0 HE1 TYR A 15 -15.045 11.748 -7.933 1.00 2.11 H new ATOM 0 HE2 TYR A 15 -13.282 15.429 -9.168 1.00 75.25 H new ATOM 0 HH TYR A 15 -13.948 13.872 -10.587 1.00 54.50 H new ATOM 240 N GLN A 16 -16.852 13.683 -3.520 1.00 3.42 N ATOM 241 CA GLN A 16 -17.558 12.661 -2.757 1.00 61.34 C ATOM 242 C GLN A 16 -17.194 11.265 -3.252 1.00 24.44 C ATOM 243 O GLN A 16 -17.345 10.281 -2.528 1.00 4.24 O ATOM 244 CB GLN A 16 -19.070 12.872 -2.858 1.00 45.05 C ATOM 245 CG GLN A 16 -19.709 13.324 -1.556 1.00 11.14 C ATOM 246 CD GLN A 16 -20.134 14.779 -1.588 1.00 42.00 C ATOM 247 OE1 GLN A 16 -20.557 15.291 -2.625 1.00 13.24 O ATOM 248 NE2 GLN A 16 -20.023 15.454 -0.450 1.00 22.12 N ATOM 0 H GLN A 16 -17.301 13.939 -4.399 1.00 3.42 H new ATOM 0 HA GLN A 16 -17.255 12.748 -1.714 1.00 61.34 H new ATOM 0 HB2 GLN A 16 -19.274 13.614 -3.630 1.00 45.05 H new ATOM 0 HB3 GLN A 16 -19.538 11.941 -3.179 1.00 45.05 H new ATOM 0 HG2 GLN A 16 -20.578 12.700 -1.347 1.00 11.14 H new ATOM 0 HG3 GLN A 16 -19.004 13.173 -0.738 1.00 11.14 H new ATOM 0 HE21 GLN A 16 -19.667 14.990 0.386 1.00 22.12 H new ATOM 0 HE22 GLN A 16 -20.293 16.437 -0.412 1.00 22.12 H new ATOM 257 N GLU A 17 -16.714 11.187 -4.489 1.00 23.41 N ATOM 258 CA GLU A 17 -16.329 9.910 -5.079 1.00 73.03 C ATOM 259 C GLU A 17 -17.540 8.994 -5.232 1.00 15.41 C ATOM 260 O GLU A 17 -18.685 9.446 -5.183 1.00 21.24 O ATOM 261 CB GLU A 17 -15.264 9.226 -4.220 1.00 61.32 C ATOM 262 CG GLU A 17 -14.089 10.126 -3.876 1.00 34.15 C ATOM 263 CD GLU A 17 -13.312 10.566 -5.101 1.00 30.40 C ATOM 264 OE1 GLU A 17 -13.640 10.096 -6.211 1.00 23.42 O ATOM 265 OE2 GLU A 17 -12.377 11.379 -4.951 1.00 25.24 O ATOM 0 H GLU A 17 -16.582 11.992 -5.102 1.00 23.41 H new ATOM 0 HA GLU A 17 -15.916 10.106 -6.068 1.00 73.03 H new ATOM 0 HB2 GLU A 17 -15.725 8.875 -3.296 1.00 61.32 H new ATOM 0 HB3 GLU A 17 -14.895 8.346 -4.747 1.00 61.32 H new ATOM 0 HG2 GLU A 17 -14.453 11.006 -3.346 1.00 34.15 H new ATOM 0 HG3 GLU A 17 -13.420 9.599 -3.196 1.00 34.15 H new ATOM 272 N LYS A 18 -17.280 7.705 -5.418 1.00 71.22 N ATOM 273 CA LYS A 18 -18.347 6.724 -5.578 1.00 22.33 C ATOM 274 C LYS A 18 -17.779 5.310 -5.648 1.00 33.53 C ATOM 275 O LYS A 18 -18.387 4.361 -5.151 1.00 10.42 O ATOM 276 CB LYS A 18 -19.158 7.022 -6.841 1.00 2.23 C ATOM 277 CG LYS A 18 -20.547 7.566 -6.557 1.00 34.11 C ATOM 278 CD LYS A 18 -20.818 8.841 -7.338 1.00 62.32 C ATOM 279 CE LYS A 18 -22.289 8.969 -7.703 1.00 43.43 C ATOM 280 NZ LYS A 18 -22.531 10.101 -8.641 1.00 24.31 N ATOM 0 H LYS A 18 -16.339 7.315 -5.462 1.00 71.22 H new ATOM 0 HA LYS A 18 -19.002 6.792 -4.709 1.00 22.33 H new ATOM 0 HB2 LYS A 18 -18.613 7.742 -7.451 1.00 2.23 H new ATOM 0 HB3 LYS A 18 -19.248 6.109 -7.429 1.00 2.23 H new ATOM 0 HG2 LYS A 18 -21.293 6.814 -6.816 1.00 34.11 H new ATOM 0 HG3 LYS A 18 -20.650 7.763 -5.490 1.00 34.11 H new ATOM 0 HD2 LYS A 18 -20.513 9.704 -6.746 1.00 62.32 H new ATOM 0 HD3 LYS A 18 -20.215 8.848 -8.246 1.00 62.32 H new ATOM 0 HE2 LYS A 18 -22.632 8.040 -8.158 1.00 43.43 H new ATOM 0 HE3 LYS A 18 -22.877 9.116 -6.797 1.00 43.43 H new ATOM 0 HZ1 LYS A 18 -23.545 10.155 -8.866 1.00 24.31 H new ATOM 0 HZ2 LYS A 18 -22.227 10.991 -8.197 1.00 24.31 H new ATOM 0 HZ3 LYS A 18 -21.990 9.948 -9.516 1.00 24.31 H new ATOM 294 N SER A 19 -16.611 5.176 -6.266 1.00 65.34 N ATOM 295 CA SER A 19 -15.962 3.877 -6.403 1.00 73.31 C ATOM 296 C SER A 19 -15.047 3.598 -5.214 1.00 55.33 C ATOM 297 O SER A 19 -14.618 4.507 -4.503 1.00 31.44 O ATOM 298 CB SER A 19 -15.159 3.818 -7.704 1.00 11.21 C ATOM 299 OG SER A 19 -15.739 2.907 -8.621 1.00 34.10 O ATOM 0 H SER A 19 -16.094 5.951 -6.680 1.00 65.34 H new ATOM 0 HA SER A 19 -16.738 3.112 -6.429 1.00 73.31 H new ATOM 0 HB2 SER A 19 -15.114 4.811 -8.152 1.00 11.21 H new ATOM 0 HB3 SER A 19 -14.133 3.518 -7.489 1.00 11.21 H new ATOM 0 HG SER A 19 -15.208 2.889 -9.445 1.00 34.10 H new ATOM 305 N PRO A 20 -14.741 2.311 -4.993 1.00 53.30 N ATOM 306 CA PRO A 20 -13.874 1.882 -3.892 1.00 33.13 C ATOM 307 C PRO A 20 -12.421 2.293 -4.104 1.00 32.22 C ATOM 308 O PRO A 20 -11.652 2.405 -3.149 1.00 14.12 O ATOM 309 CB PRO A 20 -14.007 0.357 -3.910 1.00 1.12 C ATOM 310 CG PRO A 20 -14.381 0.026 -5.313 1.00 61.13 C ATOM 311 CD PRO A 20 -15.217 1.176 -5.801 1.00 55.33 C ATOM 0 HA PRO A 20 -14.162 2.338 -2.945 1.00 33.13 H new ATOM 0 HB2 PRO A 20 -13.072 -0.125 -3.625 1.00 1.12 H new ATOM 0 HB3 PRO A 20 -14.768 0.018 -3.207 1.00 1.12 H new ATOM 0 HG2 PRO A 20 -13.494 -0.102 -5.933 1.00 61.13 H new ATOM 0 HG3 PRO A 20 -14.939 -0.909 -5.358 1.00 61.13 H new ATOM 0 HD2 PRO A 20 -15.073 1.353 -6.867 1.00 55.33 H new ATOM 0 HD3 PRO A 20 -16.281 0.993 -5.649 1.00 55.33 H new ATOM 319 N ARG A 21 -12.052 2.516 -5.361 1.00 3.34 N ATOM 320 CA ARG A 21 -10.690 2.914 -5.697 1.00 52.34 C ATOM 321 C ARG A 21 -10.557 4.434 -5.717 1.00 11.22 C ATOM 322 O ARG A 21 -9.604 4.976 -6.276 1.00 72.21 O ATOM 323 CB ARG A 21 -10.290 2.339 -7.057 1.00 43.23 C ATOM 324 CG ARG A 21 -11.058 2.940 -8.223 1.00 34.22 C ATOM 325 CD ARG A 21 -12.171 2.015 -8.692 1.00 12.53 C ATOM 326 NE ARG A 21 -11.687 0.661 -8.946 1.00 51.32 N ATOM 327 CZ ARG A 21 -12.482 -0.399 -9.033 1.00 73.23 C ATOM 328 NH1 ARG A 21 -13.793 -0.263 -8.888 1.00 11.24 N ATOM 329 NH2 ARG A 21 -11.967 -1.599 -9.267 1.00 63.22 N ATOM 0 H ARG A 21 -12.676 2.428 -6.163 1.00 3.34 H new ATOM 0 HA ARG A 21 -10.023 2.518 -4.931 1.00 52.34 H new ATOM 0 HB2 ARG A 21 -9.224 2.504 -7.212 1.00 43.23 H new ATOM 0 HB3 ARG A 21 -10.448 1.261 -7.046 1.00 43.23 H new ATOM 0 HG2 ARG A 21 -11.482 3.899 -7.926 1.00 34.22 H new ATOM 0 HG3 ARG A 21 -10.374 3.136 -9.049 1.00 34.22 H new ATOM 0 HD2 ARG A 21 -12.958 1.983 -7.938 1.00 12.53 H new ATOM 0 HD3 ARG A 21 -12.617 2.417 -9.602 1.00 12.53 H new ATOM 0 HE ARG A 21 -10.683 0.522 -9.063 1.00 51.32 H new ATOM 0 HH11 ARG A 21 -14.194 0.658 -8.709 1.00 11.24 H new ATOM 0 HH12 ARG A 21 -14.401 -1.079 -8.955 1.00 11.24 H new ATOM 0 HH21 ARG A 21 -10.959 -1.708 -9.380 1.00 63.22 H new ATOM 0 HH22 ARG A 21 -12.579 -2.412 -9.334 1.00 63.22 H new ATOM 343 N GLU A 22 -11.519 5.115 -5.103 1.00 14.45 N ATOM 344 CA GLU A 22 -11.509 6.573 -5.051 1.00 74.41 C ATOM 345 C GLU A 22 -11.290 7.065 -3.623 1.00 54.14 C ATOM 346 O GLU A 22 -11.476 6.319 -2.662 1.00 31.10 O ATOM 347 CB GLU A 22 -12.823 7.133 -5.600 1.00 0.51 C ATOM 348 CG GLU A 22 -12.882 7.171 -7.118 1.00 21.23 C ATOM 349 CD GLU A 22 -14.160 7.801 -7.637 1.00 21.24 C ATOM 350 OE1 GLU A 22 -15.250 7.363 -7.213 1.00 55.34 O ATOM 351 OE2 GLU A 22 -14.070 8.730 -8.465 1.00 42.34 O ATOM 0 H GLU A 22 -12.315 4.681 -4.635 1.00 14.45 H new ATOM 0 HA GLU A 22 -10.684 6.928 -5.669 1.00 74.41 H new ATOM 0 HB2 GLU A 22 -13.650 6.528 -5.228 1.00 0.51 H new ATOM 0 HB3 GLU A 22 -12.968 8.142 -5.214 1.00 0.51 H new ATOM 0 HG2 GLU A 22 -12.026 7.729 -7.497 1.00 21.23 H new ATOM 0 HG3 GLU A 22 -12.798 6.156 -7.507 1.00 21.23 H new ATOM 358 N VAL A 23 -10.894 8.327 -3.493 1.00 44.13 N ATOM 359 CA VAL A 23 -10.649 8.921 -2.184 1.00 74.42 C ATOM 360 C VAL A 23 -11.505 10.165 -1.977 1.00 1.31 C ATOM 361 O VAL A 23 -11.304 11.187 -2.634 1.00 54.41 O ATOM 362 CB VAL A 23 -9.166 9.295 -2.006 1.00 10.04 C ATOM 363 CG1 VAL A 23 -9.005 10.330 -0.902 1.00 75.14 C ATOM 364 CG2 VAL A 23 -8.336 8.055 -1.710 1.00 1.14 C ATOM 0 H VAL A 23 -10.736 8.958 -4.279 1.00 44.13 H new ATOM 0 HA VAL A 23 -10.918 8.171 -1.440 1.00 74.42 H new ATOM 0 HB VAL A 23 -8.805 9.732 -2.937 1.00 10.04 H new ATOM 0 HG11 VAL A 23 -7.950 10.582 -0.791 1.00 75.14 H new ATOM 0 HG12 VAL A 23 -9.567 11.227 -1.160 1.00 75.14 H new ATOM 0 HG13 VAL A 23 -9.382 9.923 0.036 1.00 75.14 H new ATOM 0 HG21 VAL A 23 -7.291 8.338 -1.587 1.00 1.14 H new ATOM 0 HG22 VAL A 23 -8.695 7.587 -0.794 1.00 1.14 H new ATOM 0 HG23 VAL A 23 -8.427 7.351 -2.537 1.00 1.14 H new ATOM 374 N THR A 24 -12.461 10.073 -1.058 1.00 1.44 N ATOM 375 CA THR A 24 -13.348 11.191 -0.763 1.00 53.42 C ATOM 376 C THR A 24 -12.623 12.277 0.023 1.00 23.14 C ATOM 377 O THR A 24 -12.087 12.022 1.102 1.00 52.13 O ATOM 378 CB THR A 24 -14.583 10.733 0.035 1.00 13.33 C ATOM 379 OG1 THR A 24 -15.299 9.734 -0.699 1.00 63.14 O ATOM 380 CG2 THR A 24 -15.503 11.908 0.331 1.00 51.32 C ATOM 0 H THR A 24 -12.641 9.235 -0.505 1.00 1.44 H new ATOM 0 HA THR A 24 -13.673 11.597 -1.721 1.00 53.42 H new ATOM 0 HB THR A 24 -14.241 10.313 0.981 1.00 13.33 H new ATOM 0 HG1 THR A 24 -15.955 10.166 -1.285 1.00 63.14 H new ATOM 0 HG21 THR A 24 -16.368 11.560 0.895 1.00 51.32 H new ATOM 0 HG22 THR A 24 -14.964 12.654 0.916 1.00 51.32 H new ATOM 0 HG23 THR A 24 -15.837 12.354 -0.606 1.00 51.32 H new ATOM 388 N MET A 25 -12.610 13.488 -0.523 1.00 4.41 N ATOM 389 CA MET A 25 -11.951 14.614 0.130 1.00 24.41 C ATOM 390 C MET A 25 -12.881 15.820 0.205 1.00 34.20 C ATOM 391 O MET A 25 -13.773 15.982 -0.628 1.00 74.51 O ATOM 392 CB MET A 25 -10.671 14.988 -0.620 1.00 1.01 C ATOM 393 CG MET A 25 -10.926 15.688 -1.945 1.00 2.11 C ATOM 394 SD MET A 25 -10.521 14.654 -3.366 1.00 14.22 S ATOM 395 CE MET A 25 -9.300 15.673 -4.189 1.00 23.00 C ATOM 0 H MET A 25 -13.048 13.715 -1.416 1.00 4.41 H new ATOM 0 HA MET A 25 -11.694 14.313 1.145 1.00 24.41 H new ATOM 0 HB2 MET A 25 -10.065 15.636 0.013 1.00 1.01 H new ATOM 0 HB3 MET A 25 -10.089 14.085 -0.802 1.00 1.01 H new ATOM 0 HG2 MET A 25 -11.974 15.981 -2.001 1.00 2.11 H new ATOM 0 HG3 MET A 25 -10.336 16.604 -1.987 1.00 2.11 H new ATOM 0 HE1 MET A 25 -8.635 15.041 -4.778 1.00 23.00 H new ATOM 0 HE2 MET A 25 -9.802 16.383 -4.846 1.00 23.00 H new ATOM 0 HE3 MET A 25 -8.718 16.217 -3.445 1.00 23.00 H new ATOM 405 N LYS A 26 -12.668 16.664 1.208 1.00 14.44 N ATOM 406 CA LYS A 26 -13.487 17.857 1.392 1.00 31.23 C ATOM 407 C LYS A 26 -12.662 19.122 1.177 1.00 73.32 C ATOM 408 O LYS A 26 -11.608 19.299 1.787 1.00 1.42 O ATOM 409 CB LYS A 26 -14.101 17.868 2.794 1.00 2.02 C ATOM 410 CG LYS A 26 -15.396 17.081 2.898 1.00 63.04 C ATOM 411 CD LYS A 26 -16.589 17.997 3.111 1.00 33.34 C ATOM 412 CE LYS A 26 -17.890 17.322 2.703 1.00 22.20 C ATOM 413 NZ LYS A 26 -18.060 17.294 1.224 1.00 42.51 N ATOM 0 H LYS A 26 -11.935 16.544 1.907 1.00 14.44 H new ATOM 0 HA LYS A 26 -14.287 17.836 0.652 1.00 31.23 H new ATOM 0 HB2 LYS A 26 -13.379 17.458 3.501 1.00 2.02 H new ATOM 0 HB3 LYS A 26 -14.288 18.900 3.091 1.00 2.02 H new ATOM 0 HG2 LYS A 26 -15.542 16.497 1.989 1.00 63.04 H new ATOM 0 HG3 LYS A 26 -15.327 16.373 3.724 1.00 63.04 H new ATOM 0 HD2 LYS A 26 -16.643 18.289 4.160 1.00 33.34 H new ATOM 0 HD3 LYS A 26 -16.455 18.911 2.533 1.00 33.34 H new ATOM 0 HE2 LYS A 26 -17.907 16.303 3.090 1.00 22.20 H new ATOM 0 HE3 LYS A 26 -18.730 17.849 3.155 1.00 22.20 H new ATOM 0 HZ1 LYS A 26 -19.072 17.338 0.990 1.00 42.51 H new ATOM 0 HZ2 LYS A 26 -17.572 18.110 0.803 1.00 42.51 H new ATOM 0 HZ3 LYS A 26 -17.655 16.415 0.845 1.00 42.51 H new ATOM 427 N LYS A 27 -13.150 19.999 0.306 1.00 5.11 N ATOM 428 CA LYS A 27 -12.460 21.249 0.012 1.00 44.44 C ATOM 429 C LYS A 27 -11.899 21.874 1.285 1.00 3.30 C ATOM 430 O LYS A 27 -12.638 22.447 2.085 1.00 62.23 O ATOM 431 CB LYS A 27 -13.411 22.232 -0.675 1.00 34.42 C ATOM 432 CG LYS A 27 -12.712 23.442 -1.269 1.00 61.45 C ATOM 433 CD LYS A 27 -13.707 24.427 -1.860 1.00 22.15 C ATOM 434 CE LYS A 27 -14.328 25.304 -0.783 1.00 72.41 C ATOM 435 NZ LYS A 27 -13.457 26.462 -0.440 1.00 74.02 N ATOM 0 H LYS A 27 -14.021 19.867 -0.208 1.00 5.11 H new ATOM 0 HA LYS A 27 -11.630 21.027 -0.659 1.00 44.44 H new ATOM 0 HB2 LYS A 27 -13.950 21.710 -1.466 1.00 34.42 H new ATOM 0 HB3 LYS A 27 -14.154 22.571 0.047 1.00 34.42 H new ATOM 0 HG2 LYS A 27 -12.122 23.938 -0.498 1.00 61.45 H new ATOM 0 HG3 LYS A 27 -12.016 23.118 -2.043 1.00 61.45 H new ATOM 0 HD2 LYS A 27 -13.206 25.054 -2.597 1.00 22.15 H new ATOM 0 HD3 LYS A 27 -14.492 23.883 -2.385 1.00 22.15 H new ATOM 0 HE2 LYS A 27 -15.297 25.667 -1.125 1.00 72.41 H new ATOM 0 HE3 LYS A 27 -14.508 24.708 0.111 1.00 72.41 H new ATOM 0 HZ1 LYS A 27 -13.915 27.035 0.297 1.00 74.02 H new ATOM 0 HZ2 LYS A 27 -12.541 26.116 -0.090 1.00 74.02 H new ATOM 0 HZ3 LYS A 27 -13.305 27.045 -1.287 1.00 74.02 H new ATOM 449 N GLY A 28 -10.586 21.761 1.466 1.00 12.41 N ATOM 450 CA GLY A 28 -9.949 22.321 2.644 1.00 50.44 C ATOM 451 C GLY A 28 -9.495 21.255 3.620 1.00 64.53 C ATOM 452 O GLY A 28 -9.466 21.482 4.829 1.00 20.13 O ATOM 0 H GLY A 28 -9.953 21.292 0.818 1.00 12.41 H new ATOM 0 HA2 GLY A 28 -9.090 22.919 2.339 1.00 50.44 H new ATOM 0 HA3 GLY A 28 -10.645 22.994 3.144 1.00 50.44 H new ATOM 456 N ASP A 29 -9.140 20.087 3.095 1.00 72.14 N ATOM 457 CA ASP A 29 -8.686 18.980 3.928 1.00 4.12 C ATOM 458 C ASP A 29 -7.338 18.453 3.444 1.00 11.34 C ATOM 459 O ASP A 29 -6.947 18.680 2.299 1.00 0.31 O ATOM 460 CB ASP A 29 -9.719 17.853 3.924 1.00 32.33 C ATOM 461 CG ASP A 29 -9.344 16.727 2.981 1.00 74.14 C ATOM 462 OD1 ASP A 29 -9.078 17.011 1.794 1.00 43.01 O ATOM 463 OD2 ASP A 29 -9.317 15.562 3.429 1.00 70.11 O ATOM 0 H ASP A 29 -9.158 19.883 2.096 1.00 72.14 H new ATOM 0 HA ASP A 29 -8.567 19.349 4.947 1.00 4.12 H new ATOM 0 HB2 ASP A 29 -9.824 17.457 4.934 1.00 32.33 H new ATOM 0 HB3 ASP A 29 -10.690 18.255 3.636 1.00 32.33 H new ATOM 468 N ILE A 30 -6.633 17.750 4.324 1.00 10.43 N ATOM 469 CA ILE A 30 -5.330 17.192 3.987 1.00 62.24 C ATOM 470 C ILE A 30 -5.406 15.677 3.826 1.00 43.31 C ATOM 471 O ILE A 30 -6.129 15.000 4.557 1.00 33.21 O ATOM 472 CB ILE A 30 -4.277 17.531 5.058 1.00 20.13 C ATOM 473 CG1 ILE A 30 -3.280 18.558 4.518 1.00 41.10 C ATOM 474 CG2 ILE A 30 -3.555 16.270 5.509 1.00 21.00 C ATOM 475 CD1 ILE A 30 -2.200 17.953 3.649 1.00 60.31 C ATOM 0 H ILE A 30 -6.943 17.554 5.276 1.00 10.43 H new ATOM 0 HA ILE A 30 -5.030 17.641 3.040 1.00 62.24 H new ATOM 0 HB ILE A 30 -4.784 17.964 5.920 1.00 20.13 H new ATOM 0 HG12 ILE A 30 -3.821 19.309 3.942 1.00 41.10 H new ATOM 0 HG13 ILE A 30 -2.813 19.075 5.356 1.00 41.10 H new ATOM 0 HG21 ILE A 30 -2.814 16.526 6.266 1.00 21.00 H new ATOM 0 HG22 ILE A 30 -4.276 15.569 5.929 1.00 21.00 H new ATOM 0 HG23 ILE A 30 -3.057 15.810 4.655 1.00 21.00 H new ATOM 0 HD11 ILE A 30 -1.530 18.739 3.302 1.00 60.31 H new ATOM 0 HD12 ILE A 30 -1.634 17.223 4.227 1.00 60.31 H new ATOM 0 HD13 ILE A 30 -2.657 17.460 2.791 1.00 60.31 H new ATOM 487 N LEU A 31 -4.653 15.151 2.866 1.00 53.53 N ATOM 488 CA LEU A 31 -4.633 13.715 2.609 1.00 11.45 C ATOM 489 C LEU A 31 -3.201 13.203 2.493 1.00 51.22 C ATOM 490 O LEU A 31 -2.271 13.974 2.252 1.00 15.20 O ATOM 491 CB LEU A 31 -5.407 13.395 1.330 1.00 74.12 C ATOM 492 CG LEU A 31 -5.688 14.577 0.401 1.00 22.20 C ATOM 493 CD1 LEU A 31 -5.846 14.102 -1.035 1.00 20.41 C ATOM 494 CD2 LEU A 31 -6.930 15.329 0.856 1.00 42.44 C ATOM 0 H LEU A 31 -4.048 15.697 2.253 1.00 53.53 H new ATOM 0 HA LEU A 31 -5.111 13.213 3.450 1.00 11.45 H new ATOM 0 HB2 LEU A 31 -4.850 12.644 0.771 1.00 74.12 H new ATOM 0 HB3 LEU A 31 -6.359 12.944 1.609 1.00 74.12 H new ATOM 0 HG LEU A 31 -4.839 15.259 0.445 1.00 22.20 H new ATOM 0 HD11 LEU A 31 -6.045 14.957 -1.681 1.00 20.41 H new ATOM 0 HD12 LEU A 31 -4.929 13.609 -1.358 1.00 20.41 H new ATOM 0 HD13 LEU A 31 -6.677 13.399 -1.096 1.00 20.41 H new ATOM 0 HD21 LEU A 31 -7.115 16.167 0.184 1.00 42.44 H new ATOM 0 HD22 LEU A 31 -7.788 14.657 0.842 1.00 42.44 H new ATOM 0 HD23 LEU A 31 -6.778 15.703 1.868 1.00 42.44 H new ATOM 506 N THR A 32 -3.030 11.896 2.663 1.00 61.20 N ATOM 507 CA THR A 32 -1.712 11.280 2.576 1.00 60.21 C ATOM 508 C THR A 32 -1.497 10.632 1.213 1.00 42.12 C ATOM 509 O THR A 32 -2.148 9.643 0.874 1.00 12.11 O ATOM 510 CB THR A 32 -1.515 10.217 3.673 1.00 2.14 C ATOM 511 OG1 THR A 32 -2.144 10.644 4.887 1.00 71.41 O ATOM 512 CG2 THR A 32 -0.036 9.966 3.924 1.00 4.33 C ATOM 0 H THR A 32 -3.788 11.243 2.862 1.00 61.20 H new ATOM 0 HA THR A 32 -0.981 12.077 2.716 1.00 60.21 H new ATOM 0 HB THR A 32 -1.973 9.288 3.334 1.00 2.14 H new ATOM 0 HG1 THR A 32 -2.016 9.962 5.579 1.00 71.41 H new ATOM 0 HG21 THR A 32 0.078 9.212 4.703 1.00 4.33 H new ATOM 0 HG22 THR A 32 0.434 9.614 3.006 1.00 4.33 H new ATOM 0 HG23 THR A 32 0.441 10.892 4.244 1.00 4.33 H new ATOM 520 N LEU A 33 -0.579 11.195 0.434 1.00 32.41 N ATOM 521 CA LEU A 33 -0.277 10.671 -0.894 1.00 32.35 C ATOM 522 C LEU A 33 0.341 9.279 -0.802 1.00 41.32 C ATOM 523 O LEU A 33 1.099 8.985 0.123 1.00 63.53 O ATOM 524 CB LEU A 33 0.672 11.616 -1.632 1.00 62.43 C ATOM 525 CG LEU A 33 0.012 12.715 -2.465 1.00 74.44 C ATOM 526 CD1 LEU A 33 -0.562 12.138 -3.750 1.00 53.24 C ATOM 527 CD2 LEU A 33 -1.074 13.414 -1.661 1.00 32.03 C ATOM 0 H LEU A 33 -0.031 12.014 0.699 1.00 32.41 H new ATOM 0 HA LEU A 33 -1.211 10.597 -1.451 1.00 32.35 H new ATOM 0 HB2 LEU A 33 1.326 12.087 -0.899 1.00 62.43 H new ATOM 0 HB3 LEU A 33 1.306 11.021 -2.289 1.00 62.43 H new ATOM 0 HG LEU A 33 0.772 13.451 -2.728 1.00 74.44 H new ATOM 0 HD11 LEU A 33 -1.028 12.935 -4.330 1.00 53.24 H new ATOM 0 HD12 LEU A 33 0.238 11.684 -4.334 1.00 53.24 H new ATOM 0 HD13 LEU A 33 -1.308 11.382 -3.508 1.00 53.24 H new ATOM 0 HD21 LEU A 33 -1.533 14.193 -2.270 1.00 32.03 H new ATOM 0 HD22 LEU A 33 -1.833 12.689 -1.367 1.00 32.03 H new ATOM 0 HD23 LEU A 33 -0.635 13.862 -0.769 1.00 32.03 H new ATOM 539 N LEU A 34 0.014 8.428 -1.768 1.00 42.02 N ATOM 540 CA LEU A 34 0.539 7.067 -1.799 1.00 2.32 C ATOM 541 C LEU A 34 1.359 6.828 -3.063 1.00 12.02 C ATOM 542 O LEU A 34 2.550 6.528 -2.994 1.00 73.44 O ATOM 543 CB LEU A 34 -0.606 6.056 -1.721 1.00 22.04 C ATOM 544 CG LEU A 34 -0.853 5.427 -0.349 1.00 55.10 C ATOM 545 CD1 LEU A 34 -2.345 5.289 -0.087 1.00 11.14 C ATOM 546 CD2 LEU A 34 -0.165 4.073 -0.251 1.00 13.42 C ATOM 0 H LEU A 34 -0.612 8.656 -2.540 1.00 42.02 H new ATOM 0 HA LEU A 34 1.191 6.936 -0.935 1.00 2.32 H new ATOM 0 HB2 LEU A 34 -1.523 6.550 -2.043 1.00 22.04 H new ATOM 0 HB3 LEU A 34 -0.408 5.256 -2.435 1.00 22.04 H new ATOM 0 HG LEU A 34 -0.430 6.083 0.412 1.00 55.10 H new ATOM 0 HD11 LEU A 34 -2.502 4.840 0.894 1.00 11.14 H new ATOM 0 HD12 LEU A 34 -2.812 6.274 -0.114 1.00 11.14 H new ATOM 0 HD13 LEU A 34 -2.792 4.655 -0.853 1.00 11.14 H new ATOM 0 HD21 LEU A 34 -0.352 3.640 0.732 1.00 13.42 H new ATOM 0 HD22 LEU A 34 -0.558 3.409 -1.021 1.00 13.42 H new ATOM 0 HD23 LEU A 34 0.908 4.199 -0.394 1.00 13.42 H new ATOM 558 N ASN A 35 0.712 6.966 -4.216 1.00 23.31 N ATOM 559 CA ASN A 35 1.382 6.766 -5.496 1.00 51.10 C ATOM 560 C ASN A 35 2.018 8.064 -5.985 1.00 72.34 C ATOM 561 O ASN A 35 3.241 8.197 -6.008 1.00 42.35 O ATOM 562 CB ASN A 35 0.390 6.246 -6.538 1.00 51.35 C ATOM 563 CG ASN A 35 1.035 6.030 -7.894 1.00 25.05 C ATOM 564 OD1 ASN A 35 0.468 6.383 -8.927 1.00 41.24 O ATOM 565 ND2 ASN A 35 2.228 5.446 -7.894 1.00 3.41 N ATOM 0 H ASN A 35 -0.274 7.215 -4.290 1.00 23.31 H new ATOM 0 HA ASN A 35 2.170 6.027 -5.355 1.00 51.10 H new ATOM 0 HB2 ASN A 35 -0.040 5.307 -6.189 1.00 51.35 H new ATOM 0 HB3 ASN A 35 -0.432 6.955 -6.639 1.00 51.35 H new ATOM 0 HD21 ASN A 35 2.711 5.274 -8.775 1.00 3.41 H new ATOM 0 HD22 ASN A 35 2.661 5.170 -7.013 1.00 3.41 H new ATOM 572 N SER A 36 1.178 9.018 -6.375 1.00 62.54 N ATOM 573 CA SER A 36 1.658 10.304 -6.867 1.00 73.34 C ATOM 574 C SER A 36 2.383 10.140 -8.200 1.00 30.44 C ATOM 575 O SER A 36 3.141 11.014 -8.620 1.00 2.42 O ATOM 576 CB SER A 36 2.591 10.950 -5.842 1.00 11.21 C ATOM 577 OG SER A 36 1.977 12.070 -5.228 1.00 52.11 O ATOM 0 H SER A 36 0.162 8.924 -6.360 1.00 62.54 H new ATOM 0 HA SER A 36 0.795 10.951 -7.020 1.00 73.34 H new ATOM 0 HB2 SER A 36 2.863 10.218 -5.081 1.00 11.21 H new ATOM 0 HB3 SER A 36 3.514 11.260 -6.331 1.00 11.21 H new ATOM 0 HG SER A 36 2.593 12.464 -4.576 1.00 52.11 H new ATOM 583 N THR A 37 2.145 9.011 -8.861 1.00 11.12 N ATOM 584 CA THR A 37 2.775 8.730 -10.144 1.00 61.25 C ATOM 585 C THR A 37 1.826 9.026 -11.300 1.00 33.23 C ATOM 586 O THR A 37 2.253 9.440 -12.376 1.00 43.22 O ATOM 587 CB THR A 37 3.234 7.262 -10.235 1.00 43.33 C ATOM 588 OG1 THR A 37 4.146 6.967 -9.171 1.00 51.41 O ATOM 589 CG2 THR A 37 3.903 6.986 -11.574 1.00 12.44 C ATOM 0 H THR A 37 1.520 8.277 -8.528 1.00 11.12 H new ATOM 0 HA THR A 37 3.646 9.381 -10.217 1.00 61.25 H new ATOM 0 HB THR A 37 2.355 6.624 -10.147 1.00 43.33 H new ATOM 0 HG1 THR A 37 4.553 6.089 -9.323 1.00 51.41 H new ATOM 0 HG21 THR A 37 4.219 5.943 -11.615 1.00 12.44 H new ATOM 0 HG22 THR A 37 3.197 7.184 -12.381 1.00 12.44 H new ATOM 0 HG23 THR A 37 4.773 7.633 -11.686 1.00 12.44 H new ATOM 597 N ASN A 38 0.535 8.811 -11.068 1.00 74.15 N ATOM 598 CA ASN A 38 -0.476 9.055 -12.091 1.00 51.21 C ATOM 599 C ASN A 38 -1.126 10.422 -11.898 1.00 42.02 C ATOM 600 O ASN A 38 -2.013 10.588 -11.061 1.00 73.31 O ATOM 601 CB ASN A 38 -1.544 7.960 -12.054 1.00 13.42 C ATOM 602 CG ASN A 38 -2.725 8.274 -12.952 1.00 15.44 C ATOM 603 OD1 ASN A 38 -3.880 8.139 -12.547 1.00 12.32 O ATOM 604 ND2 ASN A 38 -2.440 8.696 -14.178 1.00 75.33 N ATOM 0 H ASN A 38 0.164 8.469 -10.182 1.00 74.15 H new ATOM 0 HA ASN A 38 0.016 9.040 -13.064 1.00 51.21 H new ATOM 0 HB2 ASN A 38 -1.100 7.013 -12.360 1.00 13.42 H new ATOM 0 HB3 ASN A 38 -1.894 7.832 -11.030 1.00 13.42 H new ATOM 0 HD21 ASN A 38 -3.193 8.923 -14.827 1.00 75.33 H new ATOM 0 HD22 ASN A 38 -1.468 8.793 -14.471 1.00 75.33 H new ATOM 611 N LYS A 39 -0.678 11.399 -12.679 1.00 41.31 N ATOM 612 CA LYS A 39 -1.216 12.752 -12.597 1.00 43.12 C ATOM 613 C LYS A 39 -2.741 12.733 -12.610 1.00 42.13 C ATOM 614 O LYS A 39 -3.386 13.346 -11.759 1.00 60.23 O ATOM 615 CB LYS A 39 -0.696 13.601 -13.759 1.00 44.05 C ATOM 616 CG LYS A 39 -1.367 14.959 -13.869 1.00 74.12 C ATOM 617 CD LYS A 39 -0.850 15.742 -15.064 1.00 3.32 C ATOM 618 CE LYS A 39 -1.845 16.803 -15.508 1.00 41.14 C ATOM 619 NZ LYS A 39 -2.099 16.745 -16.974 1.00 55.05 N ATOM 0 H LYS A 39 0.057 11.279 -13.376 1.00 41.31 H new ATOM 0 HA LYS A 39 -0.884 13.192 -11.657 1.00 43.12 H new ATOM 0 HB2 LYS A 39 0.378 13.744 -13.641 1.00 44.05 H new ATOM 0 HB3 LYS A 39 -0.844 13.056 -14.691 1.00 44.05 H new ATOM 0 HG2 LYS A 39 -2.445 14.827 -13.959 1.00 74.12 H new ATOM 0 HG3 LYS A 39 -1.190 15.528 -12.956 1.00 74.12 H new ATOM 0 HD2 LYS A 39 0.098 16.215 -14.808 1.00 3.32 H new ATOM 0 HD3 LYS A 39 -0.652 15.059 -15.890 1.00 3.32 H new ATOM 0 HE2 LYS A 39 -2.784 16.668 -14.971 1.00 41.14 H new ATOM 0 HE3 LYS A 39 -1.466 17.790 -15.244 1.00 41.14 H new ATOM 0 HZ1 LYS A 39 -2.782 17.484 -17.237 1.00 55.05 H new ATOM 0 HZ2 LYS A 39 -1.208 16.899 -17.487 1.00 55.05 H new ATOM 0 HZ3 LYS A 39 -2.485 15.812 -17.223 1.00 55.05 H new ATOM 633 N ASP A 40 -3.311 12.025 -13.579 1.00 43.54 N ATOM 634 CA ASP A 40 -4.760 11.925 -13.701 1.00 74.43 C ATOM 635 C ASP A 40 -5.394 11.560 -12.362 1.00 53.24 C ATOM 636 O ASP A 40 -6.390 12.157 -11.953 1.00 51.13 O ATOM 637 CB ASP A 40 -5.134 10.882 -14.757 1.00 5.42 C ATOM 638 CG ASP A 40 -4.297 11.008 -16.015 1.00 30.50 C ATOM 639 OD1 ASP A 40 -4.046 12.151 -16.450 1.00 3.35 O ATOM 640 OD2 ASP A 40 -3.893 9.962 -16.565 1.00 21.24 O ATOM 0 H ASP A 40 -2.791 11.512 -14.291 1.00 43.54 H new ATOM 0 HA ASP A 40 -5.142 12.898 -14.011 1.00 74.43 H new ATOM 0 HB2 ASP A 40 -5.008 9.884 -14.338 1.00 5.42 H new ATOM 0 HB3 ASP A 40 -6.188 10.990 -15.013 1.00 5.42 H new ATOM 645 N TRP A 41 -4.811 10.577 -11.686 1.00 54.11 N ATOM 646 CA TRP A 41 -5.320 10.132 -10.394 1.00 13.44 C ATOM 647 C TRP A 41 -4.176 9.791 -9.446 1.00 64.22 C ATOM 648 O TRP A 41 -3.391 8.880 -9.710 1.00 22.21 O ATOM 649 CB TRP A 41 -6.231 8.917 -10.572 1.00 33.21 C ATOM 650 CG TRP A 41 -7.593 9.266 -11.093 1.00 65.10 C ATOM 651 CD1 TRP A 41 -7.980 9.322 -12.402 1.00 23.55 C ATOM 652 CD2 TRP A 41 -8.745 9.610 -10.316 1.00 72.55 C ATOM 653 NE1 TRP A 41 -9.304 9.679 -12.485 1.00 42.11 N ATOM 654 CE2 TRP A 41 -9.796 9.861 -11.220 1.00 34.40 C ATOM 655 CE3 TRP A 41 -8.992 9.728 -8.946 1.00 74.42 C ATOM 656 CZ2 TRP A 41 -11.072 10.223 -10.795 1.00 41.23 C ATOM 657 CZ3 TRP A 41 -10.259 10.088 -8.526 1.00 63.14 C ATOM 658 CH2 TRP A 41 -11.286 10.331 -9.448 1.00 44.50 C ATOM 0 H TRP A 41 -3.986 10.073 -12.011 1.00 54.11 H new ATOM 0 HA TRP A 41 -5.896 10.948 -9.958 1.00 13.44 H new ATOM 0 HB2 TRP A 41 -5.757 8.214 -11.257 1.00 33.21 H new ATOM 0 HB3 TRP A 41 -6.336 8.407 -9.614 1.00 33.21 H new ATOM 0 HD1 TRP A 41 -7.340 9.116 -13.247 1.00 23.55 H new ATOM 0 HE1 TRP A 41 -9.835 9.790 -13.349 1.00 42.11 H new ATOM 0 HE3 TRP A 41 -8.207 9.541 -8.228 1.00 74.42 H new ATOM 0 HZ2 TRP A 41 -11.865 10.412 -11.504 1.00 41.23 H new ATOM 0 HZ3 TRP A 41 -10.461 10.184 -7.469 1.00 63.14 H new ATOM 0 HH2 TRP A 41 -12.266 10.609 -9.088 1.00 44.50 H new ATOM 669 N TRP A 42 -4.087 10.526 -8.344 1.00 24.02 N ATOM 670 CA TRP A 42 -3.037 10.299 -7.357 1.00 44.51 C ATOM 671 C TRP A 42 -3.553 9.456 -6.197 1.00 11.24 C ATOM 672 O TRP A 42 -4.321 9.934 -5.362 1.00 14.41 O ATOM 673 CB TRP A 42 -2.502 11.634 -6.835 1.00 50.35 C ATOM 674 CG TRP A 42 -1.579 12.320 -7.796 1.00 44.51 C ATOM 675 CD1 TRP A 42 -0.795 11.728 -8.745 1.00 54.02 C ATOM 676 CD2 TRP A 42 -1.341 13.729 -7.899 1.00 74.31 C ATOM 677 NE1 TRP A 42 -0.085 12.683 -9.432 1.00 15.20 N ATOM 678 CE2 TRP A 42 -0.403 13.919 -8.933 1.00 33.53 C ATOM 679 CE3 TRP A 42 -1.831 14.848 -7.221 1.00 34.44 C ATOM 680 CZ2 TRP A 42 0.053 15.181 -9.300 1.00 42.44 C ATOM 681 CZ3 TRP A 42 -1.377 16.100 -7.587 1.00 11.35 C ATOM 682 CH2 TRP A 42 -0.443 16.259 -8.619 1.00 53.31 C ATOM 0 H TRP A 42 -4.729 11.284 -8.111 1.00 24.02 H new ATOM 0 HA TRP A 42 -2.227 9.756 -7.844 1.00 44.51 H new ATOM 0 HB2 TRP A 42 -3.342 12.293 -6.616 1.00 50.35 H new ATOM 0 HB3 TRP A 42 -1.976 11.464 -5.895 1.00 50.35 H new ATOM 0 HD1 TRP A 42 -0.741 10.665 -8.928 1.00 54.02 H new ATOM 0 HE1 TRP A 42 0.572 12.501 -10.191 1.00 15.20 H new ATOM 0 HE3 TRP A 42 -2.552 14.736 -6.425 1.00 34.44 H new ATOM 0 HZ2 TRP A 42 0.773 15.305 -10.095 1.00 42.44 H new ATOM 0 HZ3 TRP A 42 -1.748 16.972 -7.069 1.00 11.35 H new ATOM 0 HH2 TRP A 42 -0.108 17.252 -8.882 1.00 53.31 H new ATOM 693 N LYS A 43 -3.127 8.199 -6.149 1.00 24.31 N ATOM 694 CA LYS A 43 -3.544 7.288 -5.089 1.00 55.25 C ATOM 695 C LYS A 43 -3.156 7.833 -3.719 1.00 11.41 C ATOM 696 O LYS A 43 -2.004 8.203 -3.490 1.00 71.42 O ATOM 697 CB LYS A 43 -2.917 5.908 -5.298 1.00 3.12 C ATOM 698 CG LYS A 43 -3.233 4.922 -4.187 1.00 1.14 C ATOM 699 CD LYS A 43 -2.061 3.995 -3.914 1.00 24.33 C ATOM 700 CE LYS A 43 -2.297 2.611 -4.499 1.00 64.14 C ATOM 701 NZ LYS A 43 -1.299 2.277 -5.553 1.00 40.13 N ATOM 0 H LYS A 43 -2.492 7.787 -6.833 1.00 24.31 H new ATOM 0 HA LYS A 43 -4.629 7.196 -5.129 1.00 55.25 H new ATOM 0 HB2 LYS A 43 -3.267 5.499 -6.246 1.00 3.12 H new ATOM 0 HB3 LYS A 43 -1.836 6.018 -5.378 1.00 3.12 H new ATOM 0 HG2 LYS A 43 -3.487 5.466 -3.277 1.00 1.14 H new ATOM 0 HG3 LYS A 43 -4.108 4.333 -4.460 1.00 1.14 H new ATOM 0 HD2 LYS A 43 -1.152 4.421 -4.339 1.00 24.33 H new ATOM 0 HD3 LYS A 43 -1.902 3.914 -2.839 1.00 24.33 H new ATOM 0 HE2 LYS A 43 -2.248 1.867 -3.704 1.00 64.14 H new ATOM 0 HE3 LYS A 43 -3.301 2.561 -4.921 1.00 64.14 H new ATOM 0 HZ1 LYS A 43 -1.494 1.326 -5.927 1.00 40.13 H new ATOM 0 HZ2 LYS A 43 -1.363 2.972 -6.324 1.00 40.13 H new ATOM 0 HZ3 LYS A 43 -0.343 2.299 -5.145 1.00 40.13 H new ATOM 715 N VAL A 44 -4.124 7.880 -2.809 1.00 73.23 N ATOM 716 CA VAL A 44 -3.883 8.377 -1.460 1.00 42.32 C ATOM 717 C VAL A 44 -4.655 7.564 -0.428 1.00 31.41 C ATOM 718 O VAL A 44 -5.495 6.736 -0.779 1.00 14.04 O ATOM 719 CB VAL A 44 -4.279 9.860 -1.330 1.00 4.14 C ATOM 720 CG1 VAL A 44 -3.587 10.694 -2.397 1.00 61.45 C ATOM 721 CG2 VAL A 44 -5.789 10.017 -1.414 1.00 53.23 C ATOM 0 H VAL A 44 -5.083 7.580 -2.982 1.00 73.23 H new ATOM 0 HA VAL A 44 -2.814 8.276 -1.272 1.00 42.32 H new ATOM 0 HB VAL A 44 -3.953 10.221 -0.354 1.00 4.14 H new ATOM 0 HG11 VAL A 44 -3.879 11.738 -2.289 1.00 61.45 H new ATOM 0 HG12 VAL A 44 -2.506 10.606 -2.284 1.00 61.45 H new ATOM 0 HG13 VAL A 44 -3.879 10.336 -3.384 1.00 61.45 H new ATOM 0 HG21 VAL A 44 -6.051 11.071 -1.320 1.00 53.23 H new ATOM 0 HG22 VAL A 44 -6.141 9.639 -2.374 1.00 53.23 H new ATOM 0 HG23 VAL A 44 -6.259 9.453 -0.608 1.00 53.23 H new ATOM 731 N GLU A 45 -4.364 7.806 0.846 1.00 32.45 N ATOM 732 CA GLU A 45 -5.032 7.094 1.930 1.00 1.21 C ATOM 733 C GLU A 45 -5.726 8.070 2.875 1.00 14.52 C ATOM 734 O GLU A 45 -5.111 9.012 3.376 1.00 24.51 O ATOM 735 CB GLU A 45 -4.026 6.243 2.708 1.00 44.24 C ATOM 736 CG GLU A 45 -4.571 5.700 4.017 1.00 35.13 C ATOM 737 CD GLU A 45 -3.631 4.709 4.675 1.00 4.44 C ATOM 738 OE1 GLU A 45 -4.095 3.932 5.535 1.00 14.14 O ATOM 739 OE2 GLU A 45 -2.430 4.711 4.331 1.00 14.50 O ATOM 0 H GLU A 45 -3.671 8.489 1.153 1.00 32.45 H new ATOM 0 HA GLU A 45 -5.786 6.441 1.491 1.00 1.21 H new ATOM 0 HB2 GLU A 45 -3.709 5.409 2.083 1.00 44.24 H new ATOM 0 HB3 GLU A 45 -3.139 6.842 2.914 1.00 44.24 H new ATOM 0 HG2 GLU A 45 -4.756 6.529 4.701 1.00 35.13 H new ATOM 0 HG3 GLU A 45 -5.531 5.218 3.834 1.00 35.13 H new ATOM 746 N VAL A 46 -7.014 7.840 3.114 1.00 25.40 N ATOM 747 CA VAL A 46 -7.793 8.697 3.999 1.00 42.32 C ATOM 748 C VAL A 46 -8.785 7.882 4.821 1.00 41.23 C ATOM 749 O VAL A 46 -9.517 7.052 4.284 1.00 63.13 O ATOM 750 CB VAL A 46 -8.560 9.772 3.206 1.00 32.11 C ATOM 751 CG1 VAL A 46 -7.617 10.875 2.750 1.00 31.30 C ATOM 752 CG2 VAL A 46 -9.277 9.147 2.019 1.00 41.14 C ATOM 0 H VAL A 46 -7.540 7.067 2.706 1.00 25.40 H new ATOM 0 HA VAL A 46 -7.086 9.186 4.670 1.00 42.32 H new ATOM 0 HB VAL A 46 -9.309 10.217 3.861 1.00 32.11 H new ATOM 0 HG11 VAL A 46 -8.177 11.625 2.192 1.00 31.30 H new ATOM 0 HG12 VAL A 46 -7.154 11.341 3.620 1.00 31.30 H new ATOM 0 HG13 VAL A 46 -6.843 10.451 2.111 1.00 31.30 H new ATOM 0 HG21 VAL A 46 -9.814 9.920 1.470 1.00 41.14 H new ATOM 0 HG22 VAL A 46 -8.548 8.675 1.361 1.00 41.14 H new ATOM 0 HG23 VAL A 46 -9.984 8.397 2.374 1.00 41.14 H new ATOM 762 N ASN A 47 -8.804 8.126 6.127 1.00 22.01 N ATOM 763 CA ASN A 47 -9.707 7.414 7.024 1.00 3.24 C ATOM 764 C ASN A 47 -9.795 5.938 6.649 1.00 53.24 C ATOM 765 O ASN A 47 -10.838 5.463 6.199 1.00 52.23 O ATOM 766 CB ASN A 47 -11.100 8.046 6.987 1.00 44.13 C ATOM 767 CG ASN A 47 -11.469 8.549 5.605 1.00 51.14 C ATOM 768 OD1 ASN A 47 -11.237 9.712 5.272 1.00 33.44 O ATOM 769 ND2 ASN A 47 -12.048 7.673 4.791 1.00 24.14 N ATOM 0 H ASN A 47 -8.205 8.811 6.588 1.00 22.01 H new ATOM 0 HA ASN A 47 -9.308 7.490 8.036 1.00 3.24 H new ATOM 0 HB2 ASN A 47 -11.838 7.313 7.313 1.00 44.13 H new ATOM 0 HB3 ASN A 47 -11.139 8.874 7.695 1.00 44.13 H new ATOM 0 HD21 ASN A 47 -12.319 7.954 3.849 1.00 24.14 H new ATOM 0 HD22 ASN A 47 -12.221 6.719 5.108 1.00 24.14 H new ATOM 776 N ASP A 48 -8.695 5.218 6.837 1.00 42.52 N ATOM 777 CA ASP A 48 -8.648 3.796 6.519 1.00 21.14 C ATOM 778 C ASP A 48 -9.365 3.509 5.204 1.00 32.31 C ATOM 779 O ASP A 48 -10.015 2.474 5.053 1.00 64.30 O ATOM 780 CB ASP A 48 -9.279 2.979 7.648 1.00 70.22 C ATOM 781 CG ASP A 48 -8.487 1.726 7.969 1.00 50.53 C ATOM 782 OD1 ASP A 48 -9.112 0.666 8.177 1.00 35.43 O ATOM 783 OD2 ASP A 48 -7.242 1.807 8.010 1.00 23.03 O ATOM 0 H ASP A 48 -7.823 5.596 7.208 1.00 42.52 H new ATOM 0 HA ASP A 48 -7.603 3.507 6.412 1.00 21.14 H new ATOM 0 HB2 ASP A 48 -9.353 3.598 8.542 1.00 70.22 H new ATOM 0 HB3 ASP A 48 -10.295 2.701 7.367 1.00 70.22 H new ATOM 788 N ARG A 49 -9.244 4.432 4.256 1.00 61.01 N ATOM 789 CA ARG A 49 -9.882 4.279 2.954 1.00 35.13 C ATOM 790 C ARG A 49 -9.024 4.893 1.852 1.00 14.11 C ATOM 791 O ARG A 49 -9.225 6.044 1.466 1.00 52.14 O ATOM 792 CB ARG A 49 -11.266 4.931 2.961 1.00 11.44 C ATOM 793 CG ARG A 49 -12.411 3.932 2.935 1.00 61.13 C ATOM 794 CD ARG A 49 -12.579 3.314 1.555 1.00 1.04 C ATOM 795 NE ARG A 49 -13.907 3.564 1.002 1.00 70.22 N ATOM 796 CZ ARG A 49 -14.446 2.839 0.028 1.00 65.42 C ATOM 797 NH1 ARG A 49 -13.773 1.824 -0.497 1.00 20.40 N ATOM 798 NH2 ARG A 49 -15.660 3.128 -0.423 1.00 24.21 N ATOM 0 H ARG A 49 -8.710 5.294 4.365 1.00 61.01 H new ATOM 0 HA ARG A 49 -9.991 3.213 2.754 1.00 35.13 H new ATOM 0 HB2 ARG A 49 -11.360 5.555 3.850 1.00 11.44 H new ATOM 0 HB3 ARG A 49 -11.352 5.591 2.098 1.00 11.44 H new ATOM 0 HG2 ARG A 49 -12.226 3.146 3.667 1.00 61.13 H new ATOM 0 HG3 ARG A 49 -13.336 4.429 3.228 1.00 61.13 H new ATOM 0 HD2 ARG A 49 -11.824 3.719 0.882 1.00 1.04 H new ATOM 0 HD3 ARG A 49 -12.408 2.239 1.616 1.00 1.04 H new ATOM 0 HE ARG A 49 -14.451 4.338 1.384 1.00 70.22 H new ATOM 0 HH11 ARG A 49 -12.840 1.599 -0.153 1.00 20.40 H new ATOM 0 HH12 ARG A 49 -14.189 1.269 -1.245 1.00 20.40 H new ATOM 0 HH21 ARG A 49 -16.181 3.908 -0.022 1.00 24.21 H new ATOM 0 HH22 ARG A 49 -16.072 2.570 -1.171 1.00 24.21 H new ATOM 812 N GLN A 50 -8.068 4.117 1.352 1.00 54.12 N ATOM 813 CA GLN A 50 -7.179 4.586 0.295 1.00 34.14 C ATOM 814 C GLN A 50 -7.722 4.210 -1.079 1.00 53.34 C ATOM 815 O GLN A 50 -8.391 3.189 -1.236 1.00 45.44 O ATOM 816 CB GLN A 50 -5.779 4.000 0.481 1.00 23.11 C ATOM 817 CG GLN A 50 -5.648 2.568 -0.011 1.00 72.50 C ATOM 818 CD GLN A 50 -4.884 2.466 -1.316 1.00 43.22 C ATOM 819 OE1 GLN A 50 -5.472 2.267 -2.380 1.00 3.53 O ATOM 820 NE2 GLN A 50 -3.565 2.603 -1.242 1.00 61.12 N ATOM 0 H GLN A 50 -7.889 3.162 1.661 1.00 54.12 H new ATOM 0 HA GLN A 50 -7.122 5.673 0.358 1.00 34.14 H new ATOM 0 HB2 GLN A 50 -5.060 4.624 -0.049 1.00 23.11 H new ATOM 0 HB3 GLN A 50 -5.516 4.038 1.538 1.00 23.11 H new ATOM 0 HG2 GLN A 50 -5.143 1.972 0.749 1.00 72.50 H new ATOM 0 HG3 GLN A 50 -6.642 2.141 -0.142 1.00 72.50 H new ATOM 0 HE21 GLN A 50 -3.119 2.767 -0.339 1.00 61.12 H new ATOM 0 HE22 GLN A 50 -2.998 2.545 -2.088 1.00 61.12 H new ATOM 829 N GLY A 51 -7.431 5.044 -2.074 1.00 25.24 N ATOM 830 CA GLY A 51 -7.898 4.782 -3.422 1.00 42.04 C ATOM 831 C GLY A 51 -7.211 5.655 -4.454 1.00 11.44 C ATOM 832 O GLY A 51 -6.020 5.494 -4.720 1.00 50.03 O ATOM 0 H GLY A 51 -6.880 5.896 -1.969 1.00 25.24 H new ATOM 0 HA2 GLY A 51 -7.726 3.734 -3.665 1.00 42.04 H new ATOM 0 HA3 GLY A 51 -8.974 4.948 -3.469 1.00 42.04 H new ATOM 836 N PHE A 52 -7.964 6.583 -5.037 1.00 25.42 N ATOM 837 CA PHE A 52 -7.421 7.483 -6.047 1.00 43.30 C ATOM 838 C PHE A 52 -7.981 8.892 -5.877 1.00 53.31 C ATOM 839 O PHE A 52 -9.196 9.089 -5.839 1.00 21.05 O ATOM 840 CB PHE A 52 -7.739 6.962 -7.450 1.00 22.52 C ATOM 841 CG PHE A 52 -6.967 5.727 -7.820 1.00 4.53 C ATOM 842 CD1 PHE A 52 -7.617 4.610 -8.316 1.00 75.40 C ATOM 843 CD2 PHE A 52 -5.590 5.685 -7.671 1.00 4.25 C ATOM 844 CE1 PHE A 52 -6.910 3.472 -8.658 1.00 1.52 C ATOM 845 CE2 PHE A 52 -4.877 4.551 -8.011 1.00 3.20 C ATOM 846 CZ PHE A 52 -5.538 3.443 -8.504 1.00 3.10 C ATOM 0 H PHE A 52 -8.951 6.731 -4.827 1.00 25.42 H new ATOM 0 HA PHE A 52 -6.339 7.522 -5.918 1.00 43.30 H new ATOM 0 HB2 PHE A 52 -8.806 6.748 -7.516 1.00 22.52 H new ATOM 0 HB3 PHE A 52 -7.526 7.746 -8.177 1.00 22.52 H new ATOM 0 HD1 PHE A 52 -8.690 4.628 -8.437 1.00 75.40 H new ATOM 0 HD2 PHE A 52 -5.068 6.548 -7.285 1.00 4.25 H new ATOM 0 HE1 PHE A 52 -7.430 2.608 -9.045 1.00 1.52 H new ATOM 0 HE2 PHE A 52 -3.804 4.531 -7.891 1.00 3.20 H new ATOM 0 HZ PHE A 52 -4.983 2.555 -8.769 1.00 3.10 H new ATOM 856 N VAL A 53 -7.087 9.870 -5.775 1.00 42.32 N ATOM 857 CA VAL A 53 -7.491 11.261 -5.610 1.00 4.53 C ATOM 858 C VAL A 53 -7.185 12.075 -6.862 1.00 52.03 C ATOM 859 O VAL A 53 -6.121 11.951 -7.469 1.00 73.34 O ATOM 860 CB VAL A 53 -6.785 11.911 -4.404 1.00 52.14 C ATOM 861 CG1 VAL A 53 -5.652 12.813 -4.871 1.00 33.44 C ATOM 862 CG2 VAL A 53 -7.783 12.689 -3.559 1.00 60.53 C ATOM 0 H VAL A 53 -6.078 9.725 -5.804 1.00 42.32 H new ATOM 0 HA VAL A 53 -8.567 11.259 -5.435 1.00 4.53 H new ATOM 0 HB VAL A 53 -6.358 11.121 -3.786 1.00 52.14 H new ATOM 0 HG11 VAL A 53 -5.165 13.263 -4.006 1.00 33.44 H new ATOM 0 HG12 VAL A 53 -4.925 12.224 -5.431 1.00 33.44 H new ATOM 0 HG13 VAL A 53 -6.053 13.599 -5.511 1.00 33.44 H new ATOM 0 HG21 VAL A 53 -7.268 13.141 -2.712 1.00 60.53 H new ATOM 0 HG22 VAL A 53 -8.241 13.471 -4.165 1.00 60.53 H new ATOM 0 HG23 VAL A 53 -8.556 12.013 -3.194 1.00 60.53 H new ATOM 872 N PRO A 54 -8.140 12.929 -7.260 1.00 44.42 N ATOM 873 CA PRO A 54 -7.995 13.782 -8.444 1.00 75.21 C ATOM 874 C PRO A 54 -6.958 14.881 -8.244 1.00 63.12 C ATOM 875 O PRO A 54 -7.102 15.732 -7.367 1.00 21.42 O ATOM 876 CB PRO A 54 -9.390 14.388 -8.616 1.00 53.33 C ATOM 877 CG PRO A 54 -9.988 14.357 -7.252 1.00 51.11 C ATOM 878 CD PRO A 54 -9.433 13.130 -6.585 1.00 24.54 C ATOM 0 HA PRO A 54 -7.649 13.220 -9.311 1.00 75.21 H new ATOM 0 HB2 PRO A 54 -9.334 15.406 -9.001 1.00 53.33 H new ATOM 0 HB3 PRO A 54 -9.987 13.812 -9.323 1.00 53.33 H new ATOM 0 HG2 PRO A 54 -9.730 15.256 -6.692 1.00 51.11 H new ATOM 0 HG3 PRO A 54 -11.076 14.315 -7.304 1.00 51.11 H new ATOM 0 HD2 PRO A 54 -9.307 13.278 -5.512 1.00 24.54 H new ATOM 0 HD3 PRO A 54 -10.091 12.271 -6.713 1.00 24.54 H new ATOM 886 N ALA A 55 -5.912 14.857 -9.064 1.00 1.20 N ATOM 887 CA ALA A 55 -4.851 15.853 -8.978 1.00 53.44 C ATOM 888 C ALA A 55 -5.390 17.253 -9.253 1.00 2.42 C ATOM 889 O ALA A 55 -5.248 18.156 -8.428 1.00 71.21 O ATOM 890 CB ALA A 55 -3.731 15.517 -9.951 1.00 71.43 C ATOM 0 H ALA A 55 -5.777 14.159 -9.795 1.00 1.20 H new ATOM 0 HA ALA A 55 -4.453 15.837 -7.963 1.00 53.44 H new ATOM 0 HB1 ALA A 55 -2.946 16.269 -9.876 1.00 71.43 H new ATOM 0 HB2 ALA A 55 -3.320 14.537 -9.708 1.00 71.43 H new ATOM 0 HB3 ALA A 55 -4.124 15.503 -10.968 1.00 71.43 H new ATOM 896 N ALA A 56 -6.007 17.427 -10.417 1.00 12.33 N ATOM 897 CA ALA A 56 -6.568 18.717 -10.799 1.00 1.42 C ATOM 898 C ALA A 56 -7.405 19.308 -9.670 1.00 13.24 C ATOM 899 O ALA A 56 -7.447 20.525 -9.486 1.00 31.11 O ATOM 900 CB ALA A 56 -7.405 18.576 -12.061 1.00 74.22 C ATOM 0 H ALA A 56 -6.131 16.691 -11.112 1.00 12.33 H new ATOM 0 HA ALA A 56 -5.742 19.399 -10.999 1.00 1.42 H new ATOM 0 HB1 ALA A 56 -7.818 19.547 -12.334 1.00 74.22 H new ATOM 0 HB2 ALA A 56 -6.779 18.206 -12.873 1.00 74.22 H new ATOM 0 HB3 ALA A 56 -8.219 17.874 -11.881 1.00 74.22 H new ATOM 906 N TYR A 57 -8.071 18.440 -8.917 1.00 20.25 N ATOM 907 CA TYR A 57 -8.910 18.876 -7.807 1.00 11.31 C ATOM 908 C TYR A 57 -8.145 18.817 -6.489 1.00 25.24 C ATOM 909 O TYR A 57 -8.687 18.413 -5.460 1.00 22.02 O ATOM 910 CB TYR A 57 -10.167 18.009 -7.719 1.00 53.51 C ATOM 911 CG TYR A 57 -11.137 18.233 -8.857 1.00 75.31 C ATOM 912 CD1 TYR A 57 -11.469 17.200 -9.726 1.00 3.20 C ATOM 913 CD2 TYR A 57 -11.722 19.476 -9.064 1.00 71.12 C ATOM 914 CE1 TYR A 57 -12.354 17.399 -10.768 1.00 11.54 C ATOM 915 CE2 TYR A 57 -12.610 19.684 -10.102 1.00 65.02 C ATOM 916 CZ TYR A 57 -12.922 18.643 -10.951 1.00 71.12 C ATOM 917 OH TYR A 57 -13.805 18.846 -11.987 1.00 44.53 O ATOM 0 H TYR A 57 -8.046 17.430 -9.055 1.00 20.25 H new ATOM 0 HA TYR A 57 -9.202 19.910 -7.990 1.00 11.31 H new ATOM 0 HB2 TYR A 57 -9.874 16.959 -7.704 1.00 53.51 H new ATOM 0 HB3 TYR A 57 -10.673 18.212 -6.775 1.00 53.51 H new ATOM 0 HD1 TYR A 57 -11.027 16.225 -9.584 1.00 3.20 H new ATOM 0 HD2 TYR A 57 -11.478 20.294 -8.402 1.00 71.12 H new ATOM 0 HE1 TYR A 57 -12.600 16.586 -11.435 1.00 11.54 H new ATOM 0 HE2 TYR A 57 -13.057 20.656 -10.248 1.00 65.02 H new ATOM 0 HH TYR A 57 -14.115 19.776 -11.976 1.00 44.53 H new ATOM 927 N VAL A 58 -6.879 19.223 -6.528 1.00 34.14 N ATOM 928 CA VAL A 58 -6.038 19.218 -5.337 1.00 41.20 C ATOM 929 C VAL A 58 -5.024 20.356 -5.376 1.00 63.23 C ATOM 930 O VAL A 58 -4.868 21.029 -6.396 1.00 24.44 O ATOM 931 CB VAL A 58 -5.288 17.881 -5.185 1.00 42.51 C ATOM 932 CG1 VAL A 58 -3.872 17.999 -5.728 1.00 23.12 C ATOM 933 CG2 VAL A 58 -5.275 17.441 -3.729 1.00 61.32 C ATOM 0 H VAL A 58 -6.414 19.559 -7.371 1.00 34.14 H new ATOM 0 HA VAL A 58 -6.700 19.354 -4.481 1.00 41.20 H new ATOM 0 HB VAL A 58 -5.812 17.122 -5.765 1.00 42.51 H new ATOM 0 HG11 VAL A 58 -3.357 17.045 -5.612 1.00 23.12 H new ATOM 0 HG12 VAL A 58 -3.908 18.266 -6.784 1.00 23.12 H new ATOM 0 HG13 VAL A 58 -3.334 18.771 -5.177 1.00 23.12 H new ATOM 0 HG21 VAL A 58 -4.741 16.495 -3.640 1.00 61.32 H new ATOM 0 HG22 VAL A 58 -4.775 18.198 -3.125 1.00 61.32 H new ATOM 0 HG23 VAL A 58 -6.299 17.314 -3.378 1.00 61.32 H new ATOM 943 N LYS A 59 -4.335 20.566 -4.260 1.00 31.14 N ATOM 944 CA LYS A 59 -3.333 21.621 -4.165 1.00 53.10 C ATOM 945 C LYS A 59 -2.307 21.301 -3.083 1.00 1.51 C ATOM 946 O LYS A 59 -2.633 21.257 -1.897 1.00 34.34 O ATOM 947 CB LYS A 59 -4.004 22.964 -3.866 1.00 62.12 C ATOM 948 CG LYS A 59 -3.824 23.992 -4.969 1.00 43.43 C ATOM 949 CD LYS A 59 -4.723 25.199 -4.758 1.00 44.35 C ATOM 950 CE LYS A 59 -4.633 26.172 -5.925 1.00 23.43 C ATOM 951 NZ LYS A 59 -5.980 26.569 -6.420 1.00 45.23 N ATOM 0 H LYS A 59 -4.452 20.019 -3.407 1.00 31.14 H new ATOM 0 HA LYS A 59 -2.817 21.685 -5.123 1.00 53.10 H new ATOM 0 HB2 LYS A 59 -5.069 22.800 -3.704 1.00 62.12 H new ATOM 0 HB3 LYS A 59 -3.598 23.365 -2.937 1.00 62.12 H new ATOM 0 HG2 LYS A 59 -2.783 24.314 -5.002 1.00 43.43 H new ATOM 0 HG3 LYS A 59 -4.047 23.535 -5.933 1.00 43.43 H new ATOM 0 HD2 LYS A 59 -5.755 24.869 -4.637 1.00 44.35 H new ATOM 0 HD3 LYS A 59 -4.441 25.708 -3.836 1.00 44.35 H new ATOM 0 HE2 LYS A 59 -4.083 27.061 -5.615 1.00 23.43 H new ATOM 0 HE3 LYS A 59 -4.068 25.714 -6.737 1.00 23.43 H new ATOM 0 HZ1 LYS A 59 -6.025 26.435 -7.450 1.00 45.23 H new ATOM 0 HZ2 LYS A 59 -6.705 25.980 -5.963 1.00 45.23 H new ATOM 0 HZ3 LYS A 59 -6.152 27.569 -6.193 1.00 45.23 H new ATOM 965 N LYS A 60 -1.064 21.081 -3.499 1.00 14.11 N ATOM 966 CA LYS A 60 0.011 20.768 -2.566 1.00 3.44 C ATOM 967 C LYS A 60 0.277 21.942 -1.628 1.00 50.35 C ATOM 968 O LYS A 60 1.075 22.828 -1.937 1.00 52.45 O ATOM 969 CB LYS A 60 1.289 20.412 -3.329 1.00 0.21 C ATOM 970 CG LYS A 60 2.188 19.437 -2.588 1.00 41.35 C ATOM 971 CD LYS A 60 2.679 20.020 -1.274 1.00 31.23 C ATOM 972 CE LYS A 60 4.086 19.545 -0.944 1.00 72.23 C ATOM 973 NZ LYS A 60 5.118 20.287 -1.720 1.00 53.02 N ATOM 0 H LYS A 60 -0.777 21.114 -4.477 1.00 14.11 H new ATOM 0 HA LYS A 60 -0.299 19.911 -1.968 1.00 3.44 H new ATOM 0 HB2 LYS A 60 1.019 19.983 -4.294 1.00 0.21 H new ATOM 0 HB3 LYS A 60 1.847 21.326 -3.532 1.00 0.21 H new ATOM 0 HG2 LYS A 60 1.643 18.512 -2.396 1.00 41.35 H new ATOM 0 HG3 LYS A 60 3.042 19.180 -3.215 1.00 41.35 H new ATOM 0 HD2 LYS A 60 2.665 21.108 -1.330 1.00 31.23 H new ATOM 0 HD3 LYS A 60 2.000 19.734 -0.471 1.00 31.23 H new ATOM 0 HE2 LYS A 60 4.272 19.673 0.122 1.00 72.23 H new ATOM 0 HE3 LYS A 60 4.169 18.479 -1.156 1.00 72.23 H new ATOM 0 HZ1 LYS A 60 6.063 19.934 -1.467 1.00 53.02 H new ATOM 0 HZ2 LYS A 60 4.956 20.145 -2.737 1.00 53.02 H new ATOM 0 HZ3 LYS A 60 5.056 21.301 -1.498 1.00 53.02 H new ATOM 987 N LEU A 61 -0.395 21.942 -0.482 1.00 62.04 N ATOM 988 CA LEU A 61 -0.230 23.007 0.501 1.00 20.42 C ATOM 989 C LEU A 61 0.245 22.445 1.837 1.00 31.34 C ATOM 990 O LEU A 61 -0.401 22.637 2.868 1.00 72.53 O ATOM 991 CB LEU A 61 -1.547 23.761 0.691 1.00 33.43 C ATOM 992 CG LEU A 61 -2.263 24.195 -0.588 1.00 45.33 C ATOM 993 CD1 LEU A 61 -3.750 24.378 -0.333 1.00 35.25 C ATOM 994 CD2 LEU A 61 -1.651 25.479 -1.131 1.00 74.11 C ATOM 0 H LEU A 61 -1.059 21.217 -0.211 1.00 62.04 H new ATOM 0 HA LEU A 61 0.526 23.698 0.129 1.00 20.42 H new ATOM 0 HB2 LEU A 61 -2.224 23.129 1.266 1.00 33.43 H new ATOM 0 HB3 LEU A 61 -1.351 24.649 1.293 1.00 33.43 H new ATOM 0 HG LEU A 61 -2.138 23.411 -1.335 1.00 45.33 H new ATOM 0 HD11 LEU A 61 -4.242 24.687 -1.255 1.00 35.25 H new ATOM 0 HD12 LEU A 61 -4.179 23.436 0.009 1.00 35.25 H new ATOM 0 HD13 LEU A 61 -3.897 25.142 0.430 1.00 35.25 H new ATOM 0 HD21 LEU A 61 -2.172 25.774 -2.042 1.00 74.11 H new ATOM 0 HD22 LEU A 61 -1.745 26.270 -0.387 1.00 74.11 H new ATOM 0 HD23 LEU A 61 -0.597 25.314 -1.354 1.00 74.11 H new