USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 489 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 Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.907 K(o=-0.91,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.0522 K(o=-0.052,f=-3.5!) USER MOD Single : A 18 ASN : amide:sc= -1.75! X(o=-1.7!,f=-1.3) USER MOD Single : A 19 MET CE :methyl -162:sc= -0.0937 (180deg=-0.515) USER MOD Single : A 26 LYS NZ :NH3+ -167:sc= -0.0134 (180deg=-0.163) USER MOD Single : A 27 THR OG1 : rot -21:sc= 0.0205 USER MOD Single : A 37 SER OG : rot -138:sc= 0.502 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.705 K(o=-0.7,f=-3.2) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 49 HIS : no HE2:sc= 1.1 K(o=1.1,f=-3.5!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N ILE A 5 -11.735 0.488 -0.091 1.00 13.15 N ATOM 58 CA ILE A 5 -10.607 1.262 0.460 1.00 45.02 C ATOM 59 C ILE A 5 -9.341 0.400 0.618 1.00 23.31 C ATOM 60 O ILE A 5 -8.283 0.723 0.072 1.00 44.24 O ATOM 61 CB ILE A 5 -10.971 1.888 1.835 1.00 32.12 C ATOM 62 CG1 ILE A 5 -12.169 2.843 1.689 1.00 72.05 C ATOM 63 CG2 ILE A 5 -9.767 2.619 2.432 1.00 65.34 C ATOM 64 CD1 ILE A 5 -12.622 3.469 2.995 1.00 63.21 C ATOM 0 HA ILE A 5 -10.401 2.057 -0.256 1.00 45.02 H new ATOM 0 HB ILE A 5 -11.252 1.084 2.516 1.00 32.12 H new ATOM 0 HG12 ILE A 5 -11.905 3.637 0.990 1.00 72.05 H new ATOM 0 HG13 ILE A 5 -13.004 2.297 1.251 1.00 72.05 H new ATOM 0 HG21 ILE A 5 -10.043 3.050 3.394 1.00 65.34 H new ATOM 0 HG22 ILE A 5 -8.947 1.915 2.572 1.00 65.34 H new ATOM 0 HG23 ILE A 5 -9.452 3.414 1.756 1.00 65.34 H new ATOM 0 HD11 ILE A 5 -13.470 4.128 2.808 1.00 63.21 H new ATOM 0 HD12 ILE A 5 -12.919 2.684 3.691 1.00 63.21 H new ATOM 0 HD13 ILE A 5 -11.803 4.045 3.426 1.00 63.21 H new ATOM 76 N VAL A 6 -9.457 -0.701 1.356 1.00 73.13 N ATOM 77 CA VAL A 6 -8.327 -1.610 1.578 1.00 12.53 C ATOM 78 C VAL A 6 -7.987 -2.396 0.303 1.00 40.11 C ATOM 79 O VAL A 6 -6.822 -2.504 -0.087 1.00 64.24 O ATOM 80 CB VAL A 6 -8.624 -2.612 2.726 1.00 21.42 C ATOM 81 CG1 VAL A 6 -7.415 -3.509 3.003 1.00 21.32 C ATOM 82 CG2 VAL A 6 -9.053 -1.871 3.992 1.00 34.04 C ATOM 0 H VAL A 6 -10.322 -0.989 1.813 1.00 73.13 H new ATOM 0 HA VAL A 6 -7.474 -0.991 1.857 1.00 12.53 H new ATOM 0 HB VAL A 6 -9.447 -3.252 2.409 1.00 21.42 H new ATOM 0 HG11 VAL A 6 -7.652 -4.200 3.812 1.00 21.32 H new ATOM 0 HG12 VAL A 6 -7.167 -4.073 2.104 1.00 21.32 H new ATOM 0 HG13 VAL A 6 -6.563 -2.893 3.291 1.00 21.32 H new ATOM 0 HG21 VAL A 6 -9.256 -2.592 4.784 1.00 34.04 H new ATOM 0 HG22 VAL A 6 -8.255 -1.199 4.309 1.00 34.04 H new ATOM 0 HG23 VAL A 6 -9.954 -1.293 3.787 1.00 34.04 H new ATOM 92 N THR A 7 -9.025 -2.929 -0.345 1.00 13.15 N ATOM 93 CA THR A 7 -8.869 -3.727 -1.573 1.00 23.21 C ATOM 94 C THR A 7 -8.100 -2.967 -2.667 1.00 54.23 C ATOM 95 O THR A 7 -7.268 -3.545 -3.372 1.00 10.13 O ATOM 96 CB THR A 7 -10.250 -4.162 -2.128 1.00 22.12 C ATOM 97 OG1 THR A 7 -10.970 -4.891 -1.117 1.00 11.22 O ATOM 98 CG2 THR A 7 -10.108 -5.031 -3.375 1.00 15.25 C ATOM 0 H THR A 7 -9.993 -2.824 -0.040 1.00 13.15 H new ATOM 0 HA THR A 7 -8.290 -4.608 -1.298 1.00 23.21 H new ATOM 0 HB THR A 7 -10.798 -3.261 -2.404 1.00 22.12 H new ATOM 0 HG1 THR A 7 -11.843 -5.163 -1.469 1.00 11.22 H new ATOM 0 HG21 THR A 7 -11.097 -5.316 -3.734 1.00 15.25 H new ATOM 0 HG22 THR A 7 -9.587 -4.471 -4.151 1.00 15.25 H new ATOM 0 HG23 THR A 7 -9.539 -5.928 -3.131 1.00 15.25 H new ATOM 106 N LYS A 8 -8.372 -1.668 -2.796 1.00 45.33 N ATOM 107 CA LYS A 8 -7.671 -0.821 -3.765 1.00 11.13 C ATOM 108 C LYS A 8 -6.170 -0.768 -3.454 1.00 55.21 C ATOM 109 O LYS A 8 -5.338 -1.011 -4.327 1.00 72.10 O ATOM 110 CB LYS A 8 -8.266 0.595 -3.768 1.00 31.44 C ATOM 111 CG LYS A 8 -7.539 1.583 -4.682 1.00 61.30 C ATOM 112 CD LYS A 8 -7.518 1.111 -6.137 1.00 30.01 C ATOM 113 CE LYS A 8 -6.750 2.079 -7.032 1.00 11.30 C ATOM 114 NZ LYS A 8 -6.656 1.588 -8.430 1.00 62.53 N ATOM 0 H LYS A 8 -9.074 -1.178 -2.241 1.00 45.33 H new ATOM 0 HA LYS A 8 -7.801 -1.256 -4.756 1.00 11.13 H new ATOM 0 HB2 LYS A 8 -9.311 0.537 -4.074 1.00 31.44 H new ATOM 0 HB3 LYS A 8 -8.253 0.984 -2.750 1.00 31.44 H new ATOM 0 HG2 LYS A 8 -8.026 2.556 -4.624 1.00 61.30 H new ATOM 0 HG3 LYS A 8 -6.516 1.717 -4.330 1.00 61.30 H new ATOM 0 HD2 LYS A 8 -7.061 0.123 -6.193 1.00 30.01 H new ATOM 0 HD3 LYS A 8 -8.540 1.010 -6.502 1.00 30.01 H new ATOM 0 HE2 LYS A 8 -7.243 3.051 -7.022 1.00 11.30 H new ATOM 0 HE3 LYS A 8 -5.747 2.226 -6.631 1.00 11.30 H new ATOM 0 HZ1 LYS A 8 -6.127 2.275 -9.004 1.00 62.53 H new ATOM 0 HZ2 LYS A 8 -6.163 0.672 -8.444 1.00 62.53 H new ATOM 0 HZ3 LYS A 8 -7.612 1.472 -8.822 1.00 62.53 H new ATOM 128 N ILE A 9 -5.834 -0.467 -2.201 1.00 33.01 N ATOM 129 CA ILE A 9 -4.435 -0.408 -1.763 1.00 73.43 C ATOM 130 C ILE A 9 -3.698 -1.728 -2.051 1.00 72.52 C ATOM 131 O ILE A 9 -2.586 -1.729 -2.587 1.00 72.55 O ATOM 132 CB ILE A 9 -4.341 -0.076 -0.251 1.00 40.33 C ATOM 133 CG1 ILE A 9 -4.959 1.309 0.026 1.00 24.24 C ATOM 134 CG2 ILE A 9 -2.893 -0.131 0.232 1.00 45.35 C ATOM 135 CD1 ILE A 9 -4.952 1.708 1.488 1.00 22.11 C ATOM 0 H ILE A 9 -6.511 -0.259 -1.467 1.00 33.01 H new ATOM 0 HA ILE A 9 -3.953 0.387 -2.332 1.00 73.43 H new ATOM 0 HB ILE A 9 -4.904 -0.827 0.304 1.00 40.33 H new ATOM 0 HG12 ILE A 9 -4.414 2.059 -0.547 1.00 24.24 H new ATOM 0 HG13 ILE A 9 -5.987 1.315 -0.336 1.00 24.24 H new ATOM 0 HG21 ILE A 9 -2.855 0.106 1.295 1.00 45.35 H new ATOM 0 HG22 ILE A 9 -2.493 -1.132 0.068 1.00 45.35 H new ATOM 0 HG23 ILE A 9 -2.297 0.594 -0.323 1.00 45.35 H new ATOM 0 HD11 ILE A 9 -5.404 2.694 1.598 1.00 22.11 H new ATOM 0 HD12 ILE A 9 -5.522 0.981 2.066 1.00 22.11 H new ATOM 0 HD13 ILE A 9 -3.925 1.736 1.852 1.00 22.11 H new ATOM 147 N ILE A 10 -4.331 -2.851 -1.711 1.00 24.20 N ATOM 148 CA ILE A 10 -3.772 -4.178 -2.009 1.00 73.31 C ATOM 149 C ILE A 10 -3.553 -4.355 -3.521 1.00 2.53 C ATOM 150 O ILE A 10 -2.503 -4.833 -3.964 1.00 32.23 O ATOM 151 CB ILE A 10 -4.699 -5.309 -1.492 1.00 72.21 C ATOM 152 CG1 ILE A 10 -4.907 -5.179 0.026 1.00 73.32 C ATOM 153 CG2 ILE A 10 -4.126 -6.685 -1.842 1.00 43.13 C ATOM 154 CD1 ILE A 10 -5.848 -6.215 0.610 1.00 25.30 C ATOM 0 H ILE A 10 -5.230 -2.873 -1.230 1.00 24.20 H new ATOM 0 HA ILE A 10 -2.813 -4.245 -1.496 1.00 73.31 H new ATOM 0 HB ILE A 10 -5.667 -5.211 -1.984 1.00 72.21 H new ATOM 0 HG12 ILE A 10 -3.940 -5.260 0.523 1.00 73.32 H new ATOM 0 HG13 ILE A 10 -5.296 -4.185 0.245 1.00 73.32 H new ATOM 0 HG21 ILE A 10 -4.793 -7.462 -1.469 1.00 43.13 H new ATOM 0 HG22 ILE A 10 -4.032 -6.775 -2.924 1.00 43.13 H new ATOM 0 HG23 ILE A 10 -3.144 -6.798 -1.382 1.00 43.13 H new ATOM 0 HD11 ILE A 10 -5.942 -6.056 1.684 1.00 25.30 H new ATOM 0 HD12 ILE A 10 -6.828 -6.121 0.142 1.00 25.30 H new ATOM 0 HD13 ILE A 10 -5.451 -7.213 0.424 1.00 25.30 H new ATOM 166 N SER A 11 -4.554 -3.958 -4.307 1.00 1.20 N ATOM 167 CA SER A 11 -4.480 -4.036 -5.773 1.00 31.32 C ATOM 168 C SER A 11 -3.353 -3.158 -6.335 1.00 4.00 C ATOM 169 O SER A 11 -2.714 -3.518 -7.322 1.00 71.42 O ATOM 170 CB SER A 11 -5.814 -3.618 -6.402 1.00 35.42 C ATOM 171 OG SER A 11 -5.732 -3.591 -7.824 1.00 33.12 O ATOM 0 H SER A 11 -5.432 -3.577 -3.954 1.00 1.20 H new ATOM 0 HA SER A 11 -4.264 -5.074 -6.028 1.00 31.32 H new ATOM 0 HB2 SER A 11 -6.596 -4.312 -6.094 1.00 35.42 H new ATOM 0 HB3 SER A 11 -6.099 -2.632 -6.034 1.00 35.42 H new ATOM 0 HG SER A 11 -6.598 -3.323 -8.197 1.00 33.12 H new ATOM 177 N ILE A 12 -3.115 -2.008 -5.701 1.00 13.02 N ATOM 178 CA ILE A 12 -2.034 -1.103 -6.117 1.00 72.15 C ATOM 179 C ILE A 12 -0.659 -1.756 -5.925 1.00 53.11 C ATOM 180 O ILE A 12 0.170 -1.762 -6.835 1.00 11.02 O ATOM 181 CB ILE A 12 -2.078 0.233 -5.332 1.00 22.14 C ATOM 182 CG1 ILE A 12 -3.396 0.976 -5.607 1.00 74.35 C ATOM 183 CG2 ILE A 12 -0.878 1.114 -5.690 1.00 11.21 C ATOM 184 CD1 ILE A 12 -3.607 2.197 -4.739 1.00 52.24 C ATOM 0 H ILE A 12 -3.653 -1.679 -4.899 1.00 13.02 H new ATOM 0 HA ILE A 12 -2.187 -0.895 -7.176 1.00 72.15 H new ATOM 0 HB ILE A 12 -2.026 0.005 -4.267 1.00 22.14 H new ATOM 0 HG12 ILE A 12 -3.419 1.279 -6.654 1.00 74.35 H new ATOM 0 HG13 ILE A 12 -4.228 0.288 -5.456 1.00 74.35 H new ATOM 0 HG21 ILE A 12 -0.930 2.046 -5.127 1.00 11.21 H new ATOM 0 HG22 ILE A 12 0.045 0.591 -5.441 1.00 11.21 H new ATOM 0 HG23 ILE A 12 -0.893 1.334 -6.758 1.00 11.21 H new ATOM 0 HD11 ILE A 12 -4.558 2.665 -4.994 1.00 52.24 H new ATOM 0 HD12 ILE A 12 -3.618 1.900 -3.690 1.00 52.24 H new ATOM 0 HD13 ILE A 12 -2.797 2.907 -4.907 1.00 52.24 H new ATOM 196 N VAL A 13 -0.424 -2.309 -4.734 1.00 52.04 N ATOM 197 CA VAL A 13 0.828 -3.016 -4.442 1.00 62.11 C ATOM 198 C VAL A 13 1.092 -4.119 -5.480 1.00 64.15 C ATOM 199 O VAL A 13 2.181 -4.207 -6.052 1.00 53.40 O ATOM 200 CB VAL A 13 0.808 -3.640 -3.022 1.00 24.02 C ATOM 201 CG1 VAL A 13 2.114 -4.377 -2.728 1.00 1.11 C ATOM 202 CG2 VAL A 13 0.543 -2.567 -1.964 1.00 12.11 C ATOM 0 H VAL A 13 -1.082 -2.282 -3.955 1.00 52.04 H new ATOM 0 HA VAL A 13 1.630 -2.279 -4.490 1.00 62.11 H new ATOM 0 HB VAL A 13 -0.004 -4.366 -2.985 1.00 24.02 H new ATOM 0 HG11 VAL A 13 2.073 -4.805 -1.726 1.00 1.11 H new ATOM 0 HG12 VAL A 13 2.254 -5.175 -3.458 1.00 1.11 H new ATOM 0 HG13 VAL A 13 2.948 -3.678 -2.790 1.00 1.11 H new ATOM 0 HG21 VAL A 13 0.533 -3.026 -0.975 1.00 12.11 H new ATOM 0 HG22 VAL A 13 1.329 -1.813 -2.006 1.00 12.11 H new ATOM 0 HG23 VAL A 13 -0.422 -2.097 -2.156 1.00 12.11 H new ATOM 212 N GLN A 14 0.075 -4.941 -5.730 1.00 3.21 N ATOM 213 CA GLN A 14 0.162 -5.998 -6.744 1.00 54.34 C ATOM 214 C GLN A 14 0.380 -5.413 -8.151 1.00 4.41 C ATOM 215 O GLN A 14 1.214 -5.900 -8.918 1.00 70.11 O ATOM 216 CB GLN A 14 -1.113 -6.855 -6.723 1.00 55.13 C ATOM 217 CG GLN A 14 -1.156 -7.928 -7.810 1.00 42.32 C ATOM 218 CD GLN A 14 -2.365 -8.846 -7.706 1.00 43.44 C ATOM 219 OE1 GLN A 14 -2.879 -9.331 -8.711 1.00 32.51 O ATOM 220 NE2 GLN A 14 -2.813 -9.124 -6.497 1.00 42.30 N ATOM 0 H GLN A 14 -0.821 -4.898 -5.245 1.00 3.21 H new ATOM 0 HA GLN A 14 1.022 -6.622 -6.503 1.00 54.34 H new ATOM 0 HB2 GLN A 14 -1.200 -7.335 -5.748 1.00 55.13 H new ATOM 0 HB3 GLN A 14 -1.979 -6.203 -6.835 1.00 55.13 H new ATOM 0 HG2 GLN A 14 -1.159 -7.445 -8.787 1.00 42.32 H new ATOM 0 HG3 GLN A 14 -0.248 -8.528 -7.754 1.00 42.32 H new ATOM 0 HE21 GLN A 14 -2.367 -8.707 -5.680 1.00 42.30 H new ATOM 0 HE22 GLN A 14 -3.605 -9.756 -6.379 1.00 42.30 H new ATOM 229 N GLU A 15 -0.363 -4.357 -8.479 1.00 44.31 N ATOM 230 CA GLU A 15 -0.275 -3.730 -9.804 1.00 21.42 C ATOM 231 C GLU A 15 1.133 -3.182 -10.061 1.00 1.14 C ATOM 232 O GLU A 15 1.655 -3.262 -11.175 1.00 52.32 O ATOM 233 CB GLU A 15 -1.316 -2.608 -9.945 1.00 10.43 C ATOM 234 CG GLU A 15 -1.605 -2.224 -11.393 1.00 42.11 C ATOM 235 CD GLU A 15 -2.045 -3.420 -12.226 1.00 74.30 C ATOM 236 OE1 GLU A 15 -3.134 -3.970 -11.955 1.00 13.41 O ATOM 237 OE2 GLU A 15 -1.289 -3.840 -13.129 1.00 22.24 O ATOM 0 H GLU A 15 -1.033 -3.916 -7.849 1.00 44.31 H new ATOM 0 HA GLU A 15 -0.486 -4.496 -10.550 1.00 21.42 H new ATOM 0 HB2 GLU A 15 -2.245 -2.923 -9.469 1.00 10.43 H new ATOM 0 HB3 GLU A 15 -0.965 -1.727 -9.407 1.00 10.43 H new ATOM 0 HG2 GLU A 15 -2.383 -1.461 -11.417 1.00 42.11 H new ATOM 0 HG3 GLU A 15 -0.712 -1.783 -11.836 1.00 42.11 H new ATOM 244 N ARG A 16 1.752 -2.638 -9.017 1.00 25.15 N ATOM 245 CA ARG A 16 3.141 -2.195 -9.102 1.00 3.55 C ATOM 246 C ARG A 16 4.075 -3.381 -9.352 1.00 55.45 C ATOM 247 O ARG A 16 5.010 -3.288 -10.143 1.00 41.00 O ATOM 248 CB ARG A 16 3.557 -1.448 -7.828 1.00 61.14 C ATOM 249 CG ARG A 16 2.800 -0.142 -7.604 1.00 1.04 C ATOM 250 CD ARG A 16 2.890 0.781 -8.817 1.00 73.53 C ATOM 251 NE ARG A 16 4.270 1.001 -9.247 1.00 32.43 N ATOM 252 CZ ARG A 16 4.796 2.173 -9.470 1.00 64.11 C ATOM 253 NH1 ARG A 16 4.104 3.252 -9.266 1.00 71.33 N ATOM 254 NH2 ARG A 16 6.022 2.259 -9.891 1.00 52.42 N ATOM 0 H ARG A 16 1.317 -2.494 -8.106 1.00 25.15 H new ATOM 0 HA ARG A 16 3.222 -1.508 -9.944 1.00 3.55 H new ATOM 0 HB2 ARG A 16 3.400 -2.100 -6.968 1.00 61.14 H new ATOM 0 HB3 ARG A 16 4.625 -1.234 -7.876 1.00 61.14 H new ATOM 0 HG2 ARG A 16 1.754 -0.360 -7.390 1.00 1.04 H new ATOM 0 HG3 ARG A 16 3.204 0.367 -6.729 1.00 1.04 H new ATOM 0 HD2 ARG A 16 2.320 0.351 -9.640 1.00 73.53 H new ATOM 0 HD3 ARG A 16 2.430 1.739 -8.576 1.00 73.53 H new ATOM 0 HE ARG A 16 4.862 0.181 -9.382 1.00 32.43 H new ATOM 0 HH11 ARG A 16 3.143 3.186 -8.929 1.00 71.33 H new ATOM 0 HH12 ARG A 16 4.521 4.166 -9.442 1.00 71.33 H new ATOM 0 HH21 ARG A 16 6.569 1.412 -10.046 1.00 52.42 H new ATOM 0 HH22 ARG A 16 6.438 3.174 -10.067 1.00 52.42 H new ATOM 268 N GLN A 17 3.808 -4.510 -8.697 1.00 72.24 N ATOM 269 CA GLN A 17 4.585 -5.729 -8.930 1.00 21.33 C ATOM 270 C GLN A 17 4.252 -6.361 -10.295 1.00 2.22 C ATOM 271 O GLN A 17 4.854 -7.353 -10.693 1.00 42.01 O ATOM 272 CB GLN A 17 4.375 -6.742 -7.799 1.00 1.24 C ATOM 273 CG GLN A 17 4.916 -6.265 -6.452 1.00 0.30 C ATOM 274 CD GLN A 17 4.995 -7.377 -5.423 1.00 44.03 C ATOM 275 OE1 GLN A 17 4.215 -8.319 -5.448 1.00 32.33 O ATOM 276 NE2 GLN A 17 5.942 -7.276 -4.509 1.00 24.53 N ATOM 0 H GLN A 17 3.065 -4.607 -8.005 1.00 72.24 H new ATOM 0 HA GLN A 17 5.637 -5.445 -8.943 1.00 21.33 H new ATOM 0 HB2 GLN A 17 3.310 -6.951 -7.701 1.00 1.24 H new ATOM 0 HB3 GLN A 17 4.861 -7.680 -8.066 1.00 1.24 H new ATOM 0 HG2 GLN A 17 5.908 -5.837 -6.595 1.00 0.30 H new ATOM 0 HG3 GLN A 17 4.277 -5.468 -6.071 1.00 0.30 H new ATOM 0 HE21 GLN A 17 6.576 -6.477 -4.517 1.00 24.53 H new ATOM 0 HE22 GLN A 17 6.040 -7.997 -3.794 1.00 24.53 H new ATOM 285 N ASN A 18 3.278 -5.793 -11.000 1.00 62.51 N ATOM 286 CA ASN A 18 3.059 -6.126 -12.411 1.00 1.45 C ATOM 287 C ASN A 18 3.933 -5.226 -13.302 1.00 21.11 C ATOM 288 O ASN A 18 4.546 -5.689 -14.265 1.00 0.35 O ATOM 289 CB ASN A 18 1.585 -5.956 -12.791 1.00 61.01 C ATOM 290 CG ASN A 18 0.669 -6.862 -11.993 1.00 13.32 C ATOM 291 OD1 ASN A 18 1.049 -7.954 -11.583 1.00 14.45 O ATOM 292 ND2 ASN A 18 -0.556 -6.425 -11.782 1.00 21.11 N ATOM 0 H ASN A 18 2.629 -5.103 -10.623 1.00 62.51 H new ATOM 0 HA ASN A 18 3.336 -7.169 -12.564 1.00 1.45 H new ATOM 0 HB2 ASN A 18 1.291 -4.918 -12.634 1.00 61.01 H new ATOM 0 HB3 ASN A 18 1.461 -6.165 -13.854 1.00 61.01 H new ATOM 0 HD21 ASN A 18 -1.220 -7.000 -11.264 1.00 21.11 H new ATOM 0 HD22 ASN A 18 -0.840 -5.512 -12.137 1.00 21.11 H new ATOM 299 N MET A 19 3.987 -3.937 -12.956 1.00 74.23 N ATOM 300 CA MET A 19 4.786 -2.951 -13.699 1.00 3.33 C ATOM 301 C MET A 19 6.286 -3.077 -13.363 1.00 62.13 C ATOM 302 O MET A 19 7.094 -3.461 -14.210 1.00 22.02 O ATOM 303 CB MET A 19 4.295 -1.529 -13.381 1.00 24.32 C ATOM 304 CG MET A 19 2.810 -1.311 -13.656 1.00 1.42 C ATOM 305 SD MET A 19 2.372 -1.569 -15.390 1.00 25.44 S ATOM 306 CE MET A 19 3.349 -0.289 -16.183 1.00 34.21 C ATOM 0 H MET A 19 3.483 -3.547 -12.160 1.00 74.23 H new ATOM 0 HA MET A 19 4.660 -3.149 -14.764 1.00 3.33 H new ATOM 0 HB2 MET A 19 4.496 -1.312 -12.332 1.00 24.32 H new ATOM 0 HB3 MET A 19 4.872 -0.816 -13.970 1.00 24.32 H new ATOM 0 HG2 MET A 19 2.227 -1.990 -13.034 1.00 1.42 H new ATOM 0 HG3 MET A 19 2.536 -0.297 -13.364 1.00 1.42 H new ATOM 0 HE1 MET A 19 2.961 -0.103 -17.184 1.00 34.21 H new ATOM 0 HE2 MET A 19 3.293 0.628 -15.596 1.00 34.21 H new ATOM 0 HE3 MET A 19 4.387 -0.613 -16.251 1.00 34.21 H new ATOM 316 N ASP A 20 6.644 -2.758 -12.117 1.00 75.02 N ATOM 317 CA ASP A 20 8.031 -2.869 -11.639 1.00 14.12 C ATOM 318 C ASP A 20 8.444 -4.346 -11.472 1.00 0.42 C ATOM 319 O ASP A 20 9.624 -4.660 -11.302 1.00 61.15 O ATOM 320 CB ASP A 20 8.182 -2.140 -10.298 1.00 35.10 C ATOM 321 CG ASP A 20 7.586 -0.742 -10.310 1.00 13.11 C ATOM 322 OD1 ASP A 20 8.093 0.126 -11.046 1.00 61.40 O ATOM 323 OD2 ASP A 20 6.615 -0.496 -9.567 1.00 15.53 O ATOM 0 H ASP A 20 5.989 -2.418 -11.413 1.00 75.02 H new ATOM 0 HA ASP A 20 8.683 -2.409 -12.382 1.00 14.12 H new ATOM 0 HB2 ASP A 20 7.701 -2.727 -9.516 1.00 35.10 H new ATOM 0 HB3 ASP A 20 9.240 -2.076 -10.043 1.00 35.10 H new ATOM 328 N ASP A 21 7.444 -5.229 -11.486 1.00 21.31 N ATOM 329 CA ASP A 21 7.632 -6.687 -11.403 1.00 65.32 C ATOM 330 C ASP A 21 8.005 -7.159 -9.981 1.00 24.50 C ATOM 331 O ASP A 21 7.216 -7.835 -9.318 1.00 72.12 O ATOM 332 CB ASP A 21 8.664 -7.181 -12.428 1.00 62.44 C ATOM 333 CG ASP A 21 8.645 -8.693 -12.560 1.00 53.51 C ATOM 334 OD1 ASP A 21 7.752 -9.217 -13.264 1.00 2.32 O ATOM 335 OD2 ASP A 21 9.509 -9.365 -11.958 1.00 15.12 O ATOM 0 H ASP A 21 6.465 -4.952 -11.556 1.00 21.31 H new ATOM 0 HA ASP A 21 6.667 -7.133 -11.645 1.00 65.32 H new ATOM 0 HB2 ASP A 21 8.459 -6.728 -13.398 1.00 62.44 H new ATOM 0 HB3 ASP A 21 9.660 -6.854 -12.128 1.00 62.44 H new ATOM 340 N GLY A 22 9.199 -6.812 -9.509 1.00 63.41 N ATOM 341 CA GLY A 22 9.644 -7.279 -8.196 1.00 41.34 C ATOM 342 C GLY A 22 10.308 -6.200 -7.350 1.00 65.54 C ATOM 343 O GLY A 22 11.255 -6.475 -6.611 1.00 41.20 O ATOM 0 H GLY A 22 9.866 -6.220 -10.004 1.00 63.41 H new ATOM 0 HA2 GLY A 22 8.787 -7.677 -7.653 1.00 41.34 H new ATOM 0 HA3 GLY A 22 10.345 -8.103 -8.332 1.00 41.34 H new ATOM 347 N ALA A 23 9.805 -4.973 -7.440 1.00 44.51 N ATOM 348 CA ALA A 23 10.360 -3.850 -6.672 1.00 41.41 C ATOM 349 C ALA A 23 9.479 -3.507 -5.458 1.00 71.52 C ATOM 350 O ALA A 23 8.271 -3.758 -5.463 1.00 63.15 O ATOM 351 CB ALA A 23 10.509 -2.629 -7.574 1.00 35.44 C ATOM 0 H ALA A 23 9.015 -4.725 -8.035 1.00 44.51 H new ATOM 0 HA ALA A 23 11.340 -4.148 -6.298 1.00 41.41 H new ATOM 0 HB1 ALA A 23 10.921 -1.800 -6.999 1.00 35.44 H new ATOM 0 HB2 ALA A 23 11.180 -2.866 -8.400 1.00 35.44 H new ATOM 0 HB3 ALA A 23 9.533 -2.347 -7.969 1.00 35.44 H new ATOM 357 N PRO A 24 10.075 -2.939 -4.387 1.00 31.34 N ATOM 358 CA PRO A 24 9.310 -2.461 -3.222 1.00 53.22 C ATOM 359 C PRO A 24 8.442 -1.236 -3.565 1.00 43.00 C ATOM 360 O PRO A 24 8.931 -0.248 -4.120 1.00 2.51 O ATOM 361 CB PRO A 24 10.402 -2.097 -2.203 1.00 24.34 C ATOM 362 CG PRO A 24 11.607 -1.802 -3.032 1.00 75.43 C ATOM 363 CD PRO A 24 11.529 -2.724 -4.219 1.00 51.42 C ATOM 0 HA PRO A 24 8.607 -3.208 -2.852 1.00 53.22 H new ATOM 0 HB2 PRO A 24 10.113 -1.234 -1.603 1.00 24.34 H new ATOM 0 HB3 PRO A 24 10.588 -2.918 -1.511 1.00 24.34 H new ATOM 0 HG2 PRO A 24 11.617 -0.759 -3.348 1.00 75.43 H new ATOM 0 HG3 PRO A 24 12.522 -1.972 -2.465 1.00 75.43 H new ATOM 0 HD2 PRO A 24 11.975 -2.275 -5.107 1.00 51.42 H new ATOM 0 HD3 PRO A 24 12.056 -3.661 -4.036 1.00 51.42 H new ATOM 371 N VAL A 25 7.160 -1.301 -3.217 1.00 42.45 N ATOM 372 CA VAL A 25 6.203 -0.254 -3.584 1.00 51.15 C ATOM 373 C VAL A 25 6.312 0.966 -2.655 1.00 0.45 C ATOM 374 O VAL A 25 6.416 0.831 -1.437 1.00 5.24 O ATOM 375 CB VAL A 25 4.750 -0.792 -3.556 1.00 21.14 C ATOM 376 CG1 VAL A 25 3.767 0.262 -4.067 1.00 15.32 C ATOM 377 CG2 VAL A 25 4.641 -2.081 -4.370 1.00 60.31 C ATOM 0 H VAL A 25 6.756 -2.068 -2.680 1.00 42.45 H new ATOM 0 HA VAL A 25 6.451 0.058 -4.599 1.00 51.15 H new ATOM 0 HB VAL A 25 4.489 -1.018 -2.522 1.00 21.14 H new ATOM 0 HG11 VAL A 25 2.754 -0.140 -4.037 1.00 15.32 H new ATOM 0 HG12 VAL A 25 3.824 1.149 -3.436 1.00 15.32 H new ATOM 0 HG13 VAL A 25 4.021 0.530 -5.093 1.00 15.32 H new ATOM 0 HG21 VAL A 25 3.614 -2.445 -4.339 1.00 60.31 H new ATOM 0 HG22 VAL A 25 4.926 -1.884 -5.404 1.00 60.31 H new ATOM 0 HG23 VAL A 25 5.306 -2.835 -3.948 1.00 60.31 H new ATOM 387 N LYS A 26 6.292 2.159 -3.248 1.00 14.14 N ATOM 388 CA LYS A 26 6.432 3.405 -2.491 1.00 3.14 C ATOM 389 C LYS A 26 5.068 3.916 -2.000 1.00 72.05 C ATOM 390 O LYS A 26 4.093 3.933 -2.757 1.00 14.43 O ATOM 391 CB LYS A 26 7.103 4.494 -3.349 1.00 44.14 C ATOM 392 CG LYS A 26 8.514 4.152 -3.835 1.00 35.12 C ATOM 393 CD LYS A 26 8.521 3.035 -4.877 1.00 45.12 C ATOM 394 CE LYS A 26 9.924 2.758 -5.402 1.00 34.22 C ATOM 395 NZ LYS A 26 10.481 3.920 -6.141 1.00 21.15 N ATOM 0 H LYS A 26 6.180 2.290 -4.253 1.00 14.14 H new ATOM 0 HA LYS A 26 7.059 3.189 -1.626 1.00 3.14 H new ATOM 0 HB2 LYS A 26 6.473 4.692 -4.217 1.00 44.14 H new ATOM 0 HB3 LYS A 26 7.147 5.416 -2.770 1.00 44.14 H new ATOM 0 HG2 LYS A 26 8.974 5.044 -4.261 1.00 35.12 H new ATOM 0 HG3 LYS A 26 9.125 3.853 -2.983 1.00 35.12 H new ATOM 0 HD2 LYS A 26 8.112 2.126 -4.437 1.00 45.12 H new ATOM 0 HD3 LYS A 26 7.870 3.309 -5.707 1.00 45.12 H new ATOM 0 HE2 LYS A 26 10.581 2.510 -4.568 1.00 34.22 H new ATOM 0 HE3 LYS A 26 9.900 1.888 -6.059 1.00 34.22 H new ATOM 0 HZ1 LYS A 26 11.330 3.624 -6.664 1.00 21.15 H new ATOM 0 HZ2 LYS A 26 9.770 4.280 -6.809 1.00 21.15 H new ATOM 0 HZ3 LYS A 26 10.734 4.671 -5.467 1.00 21.15 H new ATOM 409 N THR A 27 5.010 4.346 -0.740 1.00 14.41 N ATOM 410 CA THR A 27 3.767 4.884 -0.156 1.00 32.03 C ATOM 411 C THR A 27 3.192 6.048 -0.993 1.00 52.32 C ATOM 412 O THR A 27 1.976 6.241 -1.058 1.00 14.41 O ATOM 413 CB THR A 27 3.990 5.353 1.308 1.00 1.13 C ATOM 414 OG1 THR A 27 4.445 4.255 2.120 1.00 44.30 O ATOM 415 CG2 THR A 27 2.709 5.925 1.918 1.00 1.33 C ATOM 0 H THR A 27 5.804 4.335 -0.100 1.00 14.41 H new ATOM 0 HA THR A 27 3.043 4.069 -0.162 1.00 32.03 H new ATOM 0 HB THR A 27 4.746 6.138 1.285 1.00 1.13 H new ATOM 0 HG1 THR A 27 4.196 3.408 1.694 1.00 44.30 H new ATOM 0 HG21 THR A 27 2.904 6.242 2.942 1.00 1.33 H new ATOM 0 HG22 THR A 27 2.377 6.780 1.330 1.00 1.33 H new ATOM 0 HG23 THR A 27 1.932 5.160 1.917 1.00 1.33 H new ATOM 423 N ARG A 28 4.075 6.815 -1.645 1.00 30.25 N ATOM 424 CA ARG A 28 3.655 7.928 -2.518 1.00 50.03 C ATOM 425 C ARG A 28 2.776 7.439 -3.686 1.00 4.44 C ATOM 426 O ARG A 28 1.666 7.939 -3.892 1.00 34.34 O ATOM 427 CB ARG A 28 4.888 8.670 -3.074 1.00 2.22 C ATOM 428 CG ARG A 28 5.420 9.794 -2.185 1.00 72.35 C ATOM 429 CD ARG A 28 5.751 9.325 -0.773 1.00 11.11 C ATOM 430 NE ARG A 28 6.513 10.332 -0.038 1.00 35.21 N ATOM 431 CZ ARG A 28 6.076 10.991 1.001 1.00 51.31 C ATOM 432 NH1 ARG A 28 4.880 10.802 1.458 1.00 61.43 N ATOM 433 NH2 ARG A 28 6.841 11.851 1.582 1.00 75.20 N ATOM 0 H ARG A 28 5.085 6.688 -1.587 1.00 30.25 H new ATOM 0 HA ARG A 28 3.061 8.610 -1.910 1.00 50.03 H new ATOM 0 HB2 ARG A 28 5.687 7.946 -3.236 1.00 2.22 H new ATOM 0 HB3 ARG A 28 4.634 9.087 -4.048 1.00 2.22 H new ATOM 0 HG2 ARG A 28 6.314 10.219 -2.641 1.00 72.35 H new ATOM 0 HG3 ARG A 28 4.679 10.592 -2.133 1.00 72.35 H new ATOM 0 HD2 ARG A 28 4.828 9.103 -0.237 1.00 11.11 H new ATOM 0 HD3 ARG A 28 6.323 8.398 -0.821 1.00 11.11 H new ATOM 0 HE ARG A 28 7.459 10.536 -0.361 1.00 35.21 H new ATOM 0 HH11 ARG A 28 4.262 10.129 1.005 1.00 61.43 H new ATOM 0 HH12 ARG A 28 4.556 11.326 2.271 1.00 61.43 H new ATOM 0 HH21 ARG A 28 7.784 12.015 1.230 1.00 75.20 H new ATOM 0 HH22 ARG A 28 6.503 12.368 2.394 1.00 75.20 H new ATOM 447 N ASP A 29 3.285 6.466 -4.445 1.00 13.24 N ATOM 448 CA ASP A 29 2.567 5.906 -5.599 1.00 50.15 C ATOM 449 C ASP A 29 1.198 5.335 -5.192 1.00 30.33 C ATOM 450 O ASP A 29 0.217 5.454 -5.931 1.00 44.22 O ATOM 451 CB ASP A 29 3.418 4.816 -6.260 1.00 1.55 C ATOM 452 CG ASP A 29 4.762 5.344 -6.732 1.00 73.12 C ATOM 453 OD1 ASP A 29 5.589 5.718 -5.876 1.00 41.50 O ATOM 454 OD2 ASP A 29 4.996 5.398 -7.958 1.00 65.12 O ATOM 0 H ASP A 29 4.199 6.045 -4.281 1.00 13.24 H new ATOM 0 HA ASP A 29 2.390 6.713 -6.310 1.00 50.15 H new ATOM 0 HB2 ASP A 29 3.577 4.003 -5.552 1.00 1.55 H new ATOM 0 HB3 ASP A 29 2.876 4.398 -7.108 1.00 1.55 H new ATOM 459 N ILE A 30 1.140 4.717 -4.013 1.00 72.15 N ATOM 460 CA ILE A 30 -0.117 4.167 -3.494 1.00 73.23 C ATOM 461 C ILE A 30 -1.123 5.284 -3.168 1.00 71.53 C ATOM 462 O ILE A 30 -2.281 5.232 -3.586 1.00 60.13 O ATOM 463 CB ILE A 30 0.126 3.305 -2.229 1.00 54.14 C ATOM 464 CG1 ILE A 30 1.166 2.208 -2.525 1.00 55.25 C ATOM 465 CG2 ILE A 30 -1.187 2.690 -1.739 1.00 73.31 C ATOM 466 CD1 ILE A 30 1.525 1.361 -1.321 1.00 72.14 C ATOM 0 H ILE A 30 1.944 4.584 -3.399 1.00 72.15 H new ATOM 0 HA ILE A 30 -0.535 3.534 -4.277 1.00 73.23 H new ATOM 0 HB ILE A 30 0.516 3.946 -1.438 1.00 54.14 H new ATOM 0 HG12 ILE A 30 0.781 1.559 -3.312 1.00 55.25 H new ATOM 0 HG13 ILE A 30 2.072 2.675 -2.912 1.00 55.25 H new ATOM 0 HG21 ILE A 30 -0.997 2.088 -0.850 1.00 73.31 H new ATOM 0 HG22 ILE A 30 -1.892 3.485 -1.496 1.00 73.31 H new ATOM 0 HG23 ILE A 30 -1.608 2.059 -2.522 1.00 73.31 H new ATOM 0 HD11 ILE A 30 2.262 0.612 -1.610 1.00 72.14 H new ATOM 0 HD12 ILE A 30 1.941 1.997 -0.540 1.00 72.14 H new ATOM 0 HD13 ILE A 30 0.630 0.864 -0.946 1.00 72.14 H new ATOM 478 N ALA A 31 -0.668 6.297 -2.433 1.00 61.21 N ATOM 479 CA ALA A 31 -1.509 7.455 -2.104 1.00 43.31 C ATOM 480 C ALA A 31 -1.986 8.182 -3.372 1.00 60.42 C ATOM 481 O ALA A 31 -3.107 8.697 -3.426 1.00 22.13 O ATOM 482 CB ALA A 31 -0.748 8.419 -1.196 1.00 31.22 C ATOM 0 H ALA A 31 0.277 6.343 -2.052 1.00 61.21 H new ATOM 0 HA ALA A 31 -2.391 7.089 -1.578 1.00 43.31 H new ATOM 0 HB1 ALA A 31 -1.382 9.273 -0.959 1.00 31.22 H new ATOM 0 HB2 ALA A 31 -0.469 7.908 -0.275 1.00 31.22 H new ATOM 0 HB3 ALA A 31 0.151 8.765 -1.705 1.00 31.22 H new ATOM 488 N ASP A 32 -1.127 8.207 -4.390 1.00 73.53 N ATOM 489 CA ASP A 32 -1.446 8.839 -5.674 1.00 12.12 C ATOM 490 C ASP A 32 -2.580 8.091 -6.401 1.00 41.03 C ATOM 491 O ASP A 32 -3.576 8.692 -6.808 1.00 32.45 O ATOM 492 CB ASP A 32 -0.186 8.888 -6.547 1.00 25.54 C ATOM 493 CG ASP A 32 -0.436 9.496 -7.919 1.00 63.24 C ATOM 494 OD1 ASP A 32 -0.620 10.731 -8.008 1.00 73.35 O ATOM 495 OD2 ASP A 32 -0.452 8.746 -8.914 1.00 44.31 O ATOM 0 H ASP A 32 -0.196 7.793 -4.351 1.00 73.53 H new ATOM 0 HA ASP A 32 -1.794 9.854 -5.484 1.00 12.12 H new ATOM 0 HB2 ASP A 32 0.582 9.466 -6.034 1.00 25.54 H new ATOM 0 HB3 ASP A 32 0.204 7.878 -6.669 1.00 25.54 H new ATOM 500 N ALA A 33 -2.424 6.776 -6.552 1.00 72.43 N ATOM 501 CA ALA A 33 -3.410 5.951 -7.268 1.00 74.04 C ATOM 502 C ALA A 33 -4.723 5.786 -6.481 1.00 42.43 C ATOM 503 O ALA A 33 -5.807 5.738 -7.067 1.00 44.32 O ATOM 504 CB ALA A 33 -2.813 4.585 -7.593 1.00 43.23 C ATOM 0 H ALA A 33 -1.626 6.255 -6.190 1.00 72.43 H new ATOM 0 HA ALA A 33 -3.656 6.472 -8.193 1.00 74.04 H new ATOM 0 HB1 ALA A 33 -3.551 3.982 -8.123 1.00 43.23 H new ATOM 0 HB2 ALA A 33 -1.931 4.713 -8.220 1.00 43.23 H new ATOM 0 HB3 ALA A 33 -2.530 4.082 -6.668 1.00 43.23 H new ATOM 510 N ALA A 34 -4.620 5.693 -5.154 1.00 24.33 N ATOM 511 CA ALA A 34 -5.795 5.500 -4.289 1.00 31.15 C ATOM 512 C ALA A 34 -6.555 6.813 -4.031 1.00 23.31 C ATOM 513 O ALA A 34 -7.778 6.814 -3.890 1.00 12.11 O ATOM 514 CB ALA A 34 -5.377 4.872 -2.961 1.00 54.43 C ATOM 0 H ALA A 34 -3.735 5.748 -4.650 1.00 24.33 H new ATOM 0 HA ALA A 34 -6.473 4.828 -4.816 1.00 31.15 H new ATOM 0 HB1 ALA A 34 -6.256 4.735 -2.331 1.00 54.43 H new ATOM 0 HB2 ALA A 34 -4.909 3.905 -3.147 1.00 54.43 H new ATOM 0 HB3 ALA A 34 -4.667 5.527 -2.456 1.00 54.43 H new ATOM 520 N GLY A 35 -5.824 7.924 -3.959 1.00 73.10 N ATOM 521 CA GLY A 35 -6.443 9.215 -3.660 1.00 50.45 C ATOM 522 C GLY A 35 -6.530 9.503 -2.159 1.00 35.11 C ATOM 523 O GLY A 35 -7.022 10.554 -1.743 1.00 63.10 O ATOM 0 H GLY A 35 -4.815 7.958 -4.102 1.00 73.10 H new ATOM 0 HA2 GLY A 35 -5.871 10.007 -4.144 1.00 50.45 H new ATOM 0 HA3 GLY A 35 -7.445 9.239 -4.088 1.00 50.45 H new ATOM 527 N LEU A 36 -6.046 8.565 -1.345 1.00 44.14 N ATOM 528 CA LEU A 36 -6.036 8.719 0.115 1.00 13.44 C ATOM 529 C LEU A 36 -4.788 9.493 0.577 1.00 44.11 C ATOM 530 O LEU A 36 -3.798 9.576 -0.152 1.00 75.45 O ATOM 531 CB LEU A 36 -6.077 7.339 0.790 1.00 0.22 C ATOM 532 CG LEU A 36 -7.247 6.432 0.371 1.00 51.34 C ATOM 533 CD1 LEU A 36 -7.161 5.081 1.075 1.00 13.03 C ATOM 534 CD2 LEU A 36 -8.590 7.105 0.653 1.00 72.51 C ATOM 0 H LEU A 36 -5.652 7.683 -1.673 1.00 44.14 H new ATOM 0 HA LEU A 36 -6.920 9.288 0.405 1.00 13.44 H new ATOM 0 HB2 LEU A 36 -5.143 6.820 0.575 1.00 0.22 H new ATOM 0 HB3 LEU A 36 -6.120 7.483 1.870 1.00 0.22 H new ATOM 0 HG LEU A 36 -7.175 6.263 -0.703 1.00 51.34 H new ATOM 0 HD11 LEU A 36 -7.998 4.455 0.765 1.00 13.03 H new ATOM 0 HD12 LEU A 36 -6.224 4.592 0.810 1.00 13.03 H new ATOM 0 HD13 LEU A 36 -7.200 5.230 2.154 1.00 13.03 H new ATOM 0 HD21 LEU A 36 -9.400 6.443 0.348 1.00 72.51 H new ATOM 0 HD22 LEU A 36 -8.675 7.315 1.719 1.00 72.51 H new ATOM 0 HD23 LEU A 36 -8.654 8.038 0.093 1.00 72.51 H new ATOM 546 N SER A 37 -4.837 10.058 1.782 1.00 50.43 N ATOM 547 CA SER A 37 -3.705 10.842 2.315 1.00 73.54 C ATOM 548 C SER A 37 -2.597 9.936 2.876 1.00 73.14 C ATOM 549 O SER A 37 -2.852 8.796 3.266 1.00 20.43 O ATOM 550 CB SER A 37 -4.178 11.806 3.408 1.00 24.22 C ATOM 551 OG SER A 37 -3.093 12.565 3.928 1.00 14.31 O ATOM 0 H SER A 37 -5.638 9.993 2.410 1.00 50.43 H new ATOM 0 HA SER A 37 -3.293 11.412 1.482 1.00 73.54 H new ATOM 0 HB2 SER A 37 -4.934 12.478 3.002 1.00 24.22 H new ATOM 0 HB3 SER A 37 -4.651 11.244 4.213 1.00 24.22 H new ATOM 0 HG SER A 37 -3.175 12.628 4.902 1.00 14.31 H new ATOM 557 N ILE A 38 -1.374 10.470 2.948 1.00 23.32 N ATOM 558 CA ILE A 38 -0.189 9.692 3.345 1.00 54.14 C ATOM 559 C ILE A 38 -0.389 8.934 4.672 1.00 72.35 C ATOM 560 O ILE A 38 -0.162 7.721 4.738 1.00 31.31 O ATOM 561 CB ILE A 38 1.064 10.600 3.458 1.00 60.33 C ATOM 562 CG1 ILE A 38 1.325 11.334 2.128 1.00 42.13 C ATOM 563 CG2 ILE A 38 2.288 9.785 3.874 1.00 1.13 C ATOM 564 CD1 ILE A 38 1.586 10.411 0.952 1.00 40.14 C ATOM 0 H ILE A 38 -1.175 11.447 2.735 1.00 23.32 H new ATOM 0 HA ILE A 38 -0.038 8.954 2.557 1.00 54.14 H new ATOM 0 HB ILE A 38 0.875 11.347 4.229 1.00 60.33 H new ATOM 0 HG12 ILE A 38 0.465 11.964 1.898 1.00 42.13 H new ATOM 0 HG13 ILE A 38 2.181 11.997 2.253 1.00 42.13 H new ATOM 0 HG21 ILE A 38 3.155 10.442 3.947 1.00 1.13 H new ATOM 0 HG22 ILE A 38 2.103 9.319 4.842 1.00 1.13 H new ATOM 0 HG23 ILE A 38 2.480 9.012 3.130 1.00 1.13 H new ATOM 0 HD11 ILE A 38 1.760 11.005 0.055 1.00 40.14 H new ATOM 0 HD12 ILE A 38 2.464 9.799 1.158 1.00 40.14 H new ATOM 0 HD13 ILE A 38 0.722 9.765 0.797 1.00 40.14 H new ATOM 576 N TYR A 39 -0.812 9.641 5.723 1.00 32.23 N ATOM 577 CA TYR A 39 -1.017 9.006 7.036 1.00 13.30 C ATOM 578 C TYR A 39 -2.037 7.856 6.942 1.00 3.11 C ATOM 579 O TYR A 39 -1.814 6.768 7.468 1.00 50.22 O ATOM 580 CB TYR A 39 -1.468 10.037 8.093 1.00 62.15 C ATOM 581 CG TYR A 39 -2.899 10.528 7.936 1.00 44.13 C ATOM 582 CD1 TYR A 39 -3.215 11.559 7.060 1.00 12.20 C ATOM 583 CD2 TYR A 39 -3.936 9.955 8.672 1.00 12.22 C ATOM 584 CE1 TYR A 39 -4.514 12.004 6.918 1.00 1.14 C ATOM 585 CE2 TYR A 39 -5.238 10.396 8.533 1.00 21.12 C ATOM 586 CZ TYR A 39 -5.521 11.420 7.655 1.00 31.51 C ATOM 587 OH TYR A 39 -6.819 11.861 7.511 1.00 71.03 O ATOM 0 H TYR A 39 -1.018 10.640 5.697 1.00 32.23 H new ATOM 0 HA TYR A 39 -0.059 8.592 7.351 1.00 13.30 H new ATOM 0 HB2 TYR A 39 -1.358 9.594 9.083 1.00 62.15 H new ATOM 0 HB3 TYR A 39 -0.798 10.896 8.052 1.00 62.15 H new ATOM 0 HD1 TYR A 39 -2.430 12.021 6.480 1.00 12.20 H new ATOM 0 HD2 TYR A 39 -3.718 9.153 9.362 1.00 12.22 H new ATOM 0 HE1 TYR A 39 -4.740 12.807 6.232 1.00 1.14 H new ATOM 0 HE2 TYR A 39 -6.030 9.941 9.109 1.00 21.12 H new ATOM 0 HH TYR A 39 -7.407 11.345 8.101 1.00 71.03 H new ATOM 597 N GLN A 40 -3.135 8.105 6.234 1.00 35.31 N ATOM 598 CA GLN A 40 -4.206 7.118 6.067 1.00 24.43 C ATOM 599 C GLN A 40 -3.692 5.865 5.336 1.00 41.12 C ATOM 600 O GLN A 40 -3.922 4.733 5.768 1.00 53.35 O ATOM 601 CB GLN A 40 -5.366 7.762 5.293 1.00 64.03 C ATOM 602 CG GLN A 40 -6.561 6.848 5.060 1.00 60.12 C ATOM 603 CD GLN A 40 -7.682 7.552 4.313 1.00 51.24 C ATOM 604 OE1 GLN A 40 -7.438 8.457 3.520 1.00 23.41 O ATOM 605 NE2 GLN A 40 -8.912 7.153 4.559 1.00 35.42 N ATOM 0 H GLN A 40 -3.310 8.991 5.761 1.00 35.31 H new ATOM 0 HA GLN A 40 -4.557 6.802 7.049 1.00 24.43 H new ATOM 0 HB2 GLN A 40 -5.702 8.645 5.837 1.00 64.03 H new ATOM 0 HB3 GLN A 40 -4.994 8.105 4.327 1.00 64.03 H new ATOM 0 HG2 GLN A 40 -6.242 5.973 4.494 1.00 60.12 H new ATOM 0 HG3 GLN A 40 -6.935 6.489 6.019 1.00 60.12 H new ATOM 0 HE21 GLN A 40 -9.080 6.398 5.224 1.00 35.42 H new ATOM 0 HE22 GLN A 40 -9.697 7.599 4.085 1.00 35.42 H new ATOM 614 N VAL A 41 -2.968 6.085 4.240 1.00 1.22 N ATOM 615 CA VAL A 41 -2.410 4.990 3.445 1.00 21.43 C ATOM 616 C VAL A 41 -1.449 4.115 4.269 1.00 73.01 C ATOM 617 O VAL A 41 -1.598 2.894 4.310 1.00 2.35 O ATOM 618 CB VAL A 41 -1.672 5.526 2.192 1.00 71.41 C ATOM 619 CG1 VAL A 41 -1.062 4.385 1.381 1.00 1.01 C ATOM 620 CG2 VAL A 41 -2.620 6.351 1.326 1.00 24.24 C ATOM 0 H VAL A 41 -2.753 7.015 3.880 1.00 1.22 H new ATOM 0 HA VAL A 41 -3.252 4.375 3.129 1.00 21.43 H new ATOM 0 HB VAL A 41 -0.859 6.169 2.530 1.00 71.41 H new ATOM 0 HG11 VAL A 41 -0.551 4.792 0.508 1.00 1.01 H new ATOM 0 HG12 VAL A 41 -0.348 3.841 1.999 1.00 1.01 H new ATOM 0 HG13 VAL A 41 -1.851 3.707 1.056 1.00 1.01 H new ATOM 0 HG21 VAL A 41 -2.085 6.720 0.451 1.00 24.24 H new ATOM 0 HG22 VAL A 41 -3.455 5.728 1.006 1.00 24.24 H new ATOM 0 HG23 VAL A 41 -2.998 7.195 1.903 1.00 24.24 H new ATOM 630 N ARG A 42 -0.475 4.739 4.938 1.00 55.32 N ATOM 631 CA ARG A 42 0.520 3.986 5.717 1.00 51.54 C ATOM 632 C ARG A 42 -0.128 3.206 6.874 1.00 13.13 C ATOM 633 O ARG A 42 0.415 2.197 7.327 1.00 71.21 O ATOM 634 CB ARG A 42 1.624 4.907 6.262 1.00 21.52 C ATOM 635 CG ARG A 42 1.145 5.917 7.300 1.00 24.33 C ATOM 636 CD ARG A 42 2.309 6.614 7.996 1.00 43.32 C ATOM 637 NE ARG A 42 3.147 5.675 8.744 1.00 4.31 N ATOM 638 CZ ARG A 42 3.898 6.004 9.763 1.00 60.43 C ATOM 639 NH1 ARG A 42 3.944 7.226 10.187 1.00 21.22 N ATOM 640 NH2 ARG A 42 4.612 5.105 10.352 1.00 14.23 N ATOM 0 H ARG A 42 -0.352 5.751 4.958 1.00 55.32 H new ATOM 0 HA ARG A 42 0.971 3.268 5.032 1.00 51.54 H new ATOM 0 HB2 ARG A 42 2.407 4.292 6.705 1.00 21.52 H new ATOM 0 HB3 ARG A 42 2.075 5.446 5.429 1.00 21.52 H new ATOM 0 HG2 ARG A 42 0.513 6.662 6.817 1.00 24.33 H new ATOM 0 HG3 ARG A 42 0.529 5.410 8.043 1.00 24.33 H new ATOM 0 HD2 ARG A 42 2.918 7.130 7.254 1.00 43.32 H new ATOM 0 HD3 ARG A 42 1.922 7.374 8.675 1.00 43.32 H new ATOM 0 HE ARG A 42 3.145 4.698 8.451 1.00 4.31 H new ATOM 0 HH11 ARG A 42 3.390 7.947 9.725 1.00 21.22 H new ATOM 0 HH12 ARG A 42 4.534 7.468 10.983 1.00 21.22 H new ATOM 0 HH21 ARG A 42 4.590 4.140 10.023 1.00 14.23 H new ATOM 0 HH22 ARG A 42 5.198 5.359 11.147 1.00 14.23 H new ATOM 654 N LEU A 43 -1.279 3.678 7.362 1.00 25.30 N ATOM 655 CA LEU A 43 -2.025 2.956 8.401 1.00 51.20 C ATOM 656 C LEU A 43 -2.556 1.618 7.868 1.00 63.04 C ATOM 657 O LEU A 43 -2.338 0.570 8.476 1.00 22.13 O ATOM 658 CB LEU A 43 -3.185 3.807 8.940 1.00 4.35 C ATOM 659 CG LEU A 43 -2.775 5.035 9.769 1.00 55.41 C ATOM 660 CD1 LEU A 43 -4.003 5.825 10.211 1.00 43.10 C ATOM 661 CD2 LEU A 43 -1.931 4.620 10.976 1.00 11.11 C ATOM 0 H LEU A 43 -1.713 4.550 7.058 1.00 25.30 H new ATOM 0 HA LEU A 43 -1.335 2.754 9.220 1.00 51.20 H new ATOM 0 HB2 LEU A 43 -3.788 4.144 8.097 1.00 4.35 H new ATOM 0 HB3 LEU A 43 -3.824 3.172 9.554 1.00 4.35 H new ATOM 0 HG LEU A 43 -2.166 5.682 9.137 1.00 55.41 H new ATOM 0 HD11 LEU A 43 -3.688 6.689 10.796 1.00 43.10 H new ATOM 0 HD12 LEU A 43 -4.554 6.162 9.333 1.00 43.10 H new ATOM 0 HD13 LEU A 43 -4.645 5.189 10.820 1.00 43.10 H new ATOM 0 HD21 LEU A 43 -1.653 5.506 11.547 1.00 11.11 H new ATOM 0 HD22 LEU A 43 -2.508 3.946 11.609 1.00 11.11 H new ATOM 0 HD23 LEU A 43 -1.030 4.112 10.632 1.00 11.11 H new ATOM 673 N TYR A 44 -3.245 1.654 6.726 1.00 44.31 N ATOM 674 CA TYR A 44 -3.757 0.426 6.100 1.00 5.24 C ATOM 675 C TYR A 44 -2.615 -0.489 5.625 1.00 32.01 C ATOM 676 O TYR A 44 -2.691 -1.713 5.757 1.00 65.24 O ATOM 677 CB TYR A 44 -4.696 0.759 4.934 1.00 24.23 C ATOM 678 CG TYR A 44 -6.015 1.375 5.372 1.00 22.01 C ATOM 679 CD1 TYR A 44 -7.031 0.579 5.895 1.00 72.32 C ATOM 680 CD2 TYR A 44 -6.243 2.743 5.272 1.00 21.20 C ATOM 681 CE1 TYR A 44 -8.230 1.131 6.302 1.00 64.33 C ATOM 682 CE2 TYR A 44 -7.441 3.300 5.677 1.00 0.35 C ATOM 683 CZ TYR A 44 -8.431 2.490 6.191 1.00 13.42 C ATOM 684 OH TYR A 44 -9.624 3.043 6.599 1.00 41.31 O ATOM 0 H TYR A 44 -3.462 2.511 6.217 1.00 44.31 H new ATOM 0 HA TYR A 44 -4.322 -0.114 6.860 1.00 5.24 H new ATOM 0 HB2 TYR A 44 -4.190 1.447 4.256 1.00 24.23 H new ATOM 0 HB3 TYR A 44 -4.899 -0.152 4.371 1.00 24.23 H new ATOM 0 HD1 TYR A 44 -6.879 -0.487 5.984 1.00 72.32 H new ATOM 0 HD2 TYR A 44 -5.470 3.382 4.871 1.00 21.20 H new ATOM 0 HE1 TYR A 44 -9.008 0.500 6.706 1.00 64.33 H new ATOM 0 HE2 TYR A 44 -7.601 4.365 5.591 1.00 0.35 H new ATOM 0 HH TYR A 44 -9.602 4.012 6.454 1.00 41.31 H new ATOM 694 N LEU A 45 -1.557 0.107 5.071 1.00 64.22 N ATOM 695 CA LEU A 45 -0.348 -0.645 4.695 1.00 24.44 C ATOM 696 C LEU A 45 0.246 -1.362 5.917 1.00 5.31 C ATOM 697 O LEU A 45 0.672 -2.520 5.839 1.00 31.21 O ATOM 698 CB LEU A 45 0.696 0.301 4.087 1.00 12.55 C ATOM 699 CG LEU A 45 0.327 0.893 2.720 1.00 63.22 C ATOM 700 CD1 LEU A 45 1.345 1.951 2.298 1.00 73.42 C ATOM 701 CD2 LEU A 45 0.228 -0.212 1.672 1.00 40.25 C ATOM 0 H LEU A 45 -1.508 1.106 4.871 1.00 64.22 H new ATOM 0 HA LEU A 45 -0.627 -1.393 3.953 1.00 24.44 H new ATOM 0 HB2 LEU A 45 0.870 1.120 4.785 1.00 12.55 H new ATOM 0 HB3 LEU A 45 1.638 -0.239 3.989 1.00 12.55 H new ATOM 0 HG LEU A 45 -0.647 1.376 2.804 1.00 63.22 H new ATOM 0 HD11 LEU A 45 1.065 2.358 1.326 1.00 73.42 H new ATOM 0 HD12 LEU A 45 1.363 2.753 3.036 1.00 73.42 H new ATOM 0 HD13 LEU A 45 2.334 1.498 2.230 1.00 73.42 H new ATOM 0 HD21 LEU A 45 -0.034 0.223 0.708 1.00 40.25 H new ATOM 0 HD22 LEU A 45 1.187 -0.723 1.590 1.00 40.25 H new ATOM 0 HD23 LEU A 45 -0.540 -0.927 1.968 1.00 40.25 H new ATOM 713 N GLU A 46 0.261 -0.659 7.045 1.00 42.11 N ATOM 714 CA GLU A 46 0.710 -1.222 8.319 1.00 11.32 C ATOM 715 C GLU A 46 -0.158 -2.420 8.729 1.00 43.53 C ATOM 716 O GLU A 46 0.353 -3.457 9.161 1.00 34.12 O ATOM 717 CB GLU A 46 0.661 -0.133 9.397 1.00 4.32 C ATOM 718 CG GLU A 46 1.146 -0.578 10.770 1.00 30.24 C ATOM 719 CD GLU A 46 1.102 0.556 11.780 1.00 10.34 C ATOM 720 OE1 GLU A 46 0.045 0.751 12.417 1.00 74.12 O ATOM 721 OE2 GLU A 46 2.122 1.270 11.927 1.00 75.32 O ATOM 0 H GLU A 46 -0.036 0.315 7.105 1.00 42.11 H new ATOM 0 HA GLU A 46 1.734 -1.578 8.206 1.00 11.32 H new ATOM 0 HB2 GLU A 46 1.266 0.712 9.069 1.00 4.32 H new ATOM 0 HB3 GLU A 46 -0.365 0.225 9.487 1.00 4.32 H new ATOM 0 HG2 GLU A 46 0.528 -1.403 11.124 1.00 30.24 H new ATOM 0 HG3 GLU A 46 2.166 -0.954 10.691 1.00 30.24 H new ATOM 728 N GLN A 47 -1.477 -2.272 8.578 1.00 32.22 N ATOM 729 CA GLN A 47 -2.428 -3.359 8.853 1.00 71.33 C ATOM 730 C GLN A 47 -2.158 -4.577 7.953 1.00 13.24 C ATOM 731 O GLN A 47 -2.271 -5.725 8.389 1.00 61.52 O ATOM 732 CB GLN A 47 -3.868 -2.866 8.653 1.00 12.05 C ATOM 733 CG GLN A 47 -4.236 -1.693 9.554 1.00 2.20 C ATOM 734 CD GLN A 47 -5.615 -1.125 9.266 1.00 32.41 C ATOM 735 OE1 GLN A 47 -6.527 -1.834 8.847 1.00 65.40 O ATOM 736 NE2 GLN A 47 -5.777 0.163 9.492 1.00 13.41 N ATOM 0 H GLN A 47 -1.915 -1.406 8.265 1.00 32.22 H new ATOM 0 HA GLN A 47 -2.295 -3.668 9.890 1.00 71.33 H new ATOM 0 HB2 GLN A 47 -4.002 -2.571 7.612 1.00 12.05 H new ATOM 0 HB3 GLN A 47 -4.556 -3.690 8.842 1.00 12.05 H new ATOM 0 HG2 GLN A 47 -4.193 -2.015 10.594 1.00 2.20 H new ATOM 0 HG3 GLN A 47 -3.493 -0.904 9.434 1.00 2.20 H new ATOM 0 HE21 GLN A 47 -4.998 0.722 9.840 1.00 13.41 H new ATOM 0 HE22 GLN A 47 -6.682 0.601 9.319 1.00 13.41 H new ATOM 745 N LEU A 48 -1.795 -4.323 6.696 1.00 24.41 N ATOM 746 CA LEU A 48 -1.418 -5.400 5.774 1.00 64.10 C ATOM 747 C LEU A 48 -0.151 -6.129 6.254 1.00 5.15 C ATOM 748 O LEU A 48 0.003 -7.328 6.037 1.00 64.03 O ATOM 749 CB LEU A 48 -1.224 -4.855 4.350 1.00 54.52 C ATOM 750 CG LEU A 48 -2.510 -4.360 3.667 1.00 21.13 C ATOM 751 CD1 LEU A 48 -2.200 -3.737 2.306 1.00 53.21 C ATOM 752 CD2 LEU A 48 -3.513 -5.504 3.519 1.00 55.20 C ATOM 0 H LEU A 48 -1.753 -3.387 6.292 1.00 24.41 H new ATOM 0 HA LEU A 48 -2.233 -6.124 5.758 1.00 64.10 H new ATOM 0 HB2 LEU A 48 -0.509 -4.033 4.385 1.00 54.52 H new ATOM 0 HB3 LEU A 48 -0.781 -5.637 3.734 1.00 54.52 H new ATOM 0 HG LEU A 48 -2.955 -3.590 4.298 1.00 21.13 H new ATOM 0 HD11 LEU A 48 -3.126 -3.395 1.843 1.00 53.21 H new ATOM 0 HD12 LEU A 48 -1.526 -2.891 2.438 1.00 53.21 H new ATOM 0 HD13 LEU A 48 -1.727 -4.481 1.665 1.00 53.21 H new ATOM 0 HD21 LEU A 48 -4.417 -5.135 3.034 1.00 55.20 H new ATOM 0 HD22 LEU A 48 -3.074 -6.297 2.914 1.00 55.20 H new ATOM 0 HD23 LEU A 48 -3.765 -5.897 4.504 1.00 55.20 H new ATOM 764 N HIS A 49 0.757 -5.407 6.904 1.00 31.44 N ATOM 765 CA HIS A 49 1.904 -6.048 7.561 1.00 32.13 C ATOM 766 C HIS A 49 1.447 -6.832 8.799 1.00 40.12 C ATOM 767 O HIS A 49 1.916 -7.943 9.051 1.00 33.14 O ATOM 768 CB HIS A 49 2.962 -5.011 7.964 1.00 31.04 C ATOM 769 CG HIS A 49 4.087 -5.598 8.768 1.00 54.25 C ATOM 770 ND1 HIS A 49 5.022 -6.457 8.239 1.00 23.45 N ATOM 771 CD2 HIS A 49 4.411 -5.463 10.079 1.00 75.23 C ATOM 772 CE1 HIS A 49 5.866 -6.826 9.180 1.00 43.25 C ATOM 773 NE2 HIS A 49 5.521 -6.238 10.304 1.00 70.23 N ATOM 0 H HIS A 49 0.727 -4.391 6.993 1.00 31.44 H new ATOM 0 HA HIS A 49 2.352 -6.739 6.846 1.00 32.13 H new ATOM 0 HB2 HIS A 49 3.369 -4.548 7.065 1.00 31.04 H new ATOM 0 HB3 HIS A 49 2.485 -4.220 8.542 1.00 31.04 H new ATOM 0 HD1 HIS A 49 5.056 -6.762 7.266 1.00 23.45 H new ATOM 0 HD2 HIS A 49 3.892 -4.859 10.809 1.00 75.23 H new ATOM 0 HE1 HIS A 49 6.701 -7.498 9.050 1.00 43.25 H new ATOM 782 N ASP A 50 0.530 -6.236 9.555 1.00 11.32 N ATOM 783 CA ASP A 50 -0.024 -6.844 10.767 1.00 52.51 C ATOM 784 C ASP A 50 -0.641 -8.228 10.484 1.00 14.23 C ATOM 785 O ASP A 50 -0.450 -9.170 11.253 1.00 23.10 O ATOM 786 CB ASP A 50 -1.076 -5.895 11.358 1.00 30.24 C ATOM 787 CG ASP A 50 -1.729 -6.432 12.618 1.00 73.13 C ATOM 788 OD1 ASP A 50 -1.175 -6.213 13.716 1.00 32.01 O ATOM 789 OD2 ASP A 50 -2.801 -7.063 12.516 1.00 71.14 O ATOM 0 H ASP A 50 0.147 -5.314 9.346 1.00 11.32 H new ATOM 0 HA ASP A 50 0.784 -6.999 11.482 1.00 52.51 H new ATOM 0 HB2 ASP A 50 -0.607 -4.937 11.581 1.00 30.24 H new ATOM 0 HB3 ASP A 50 -1.846 -5.707 10.610 1.00 30.24 H new ATOM 794 N VAL A 51 -1.377 -8.341 9.378 1.00 34.42 N ATOM 795 CA VAL A 51 -2.006 -9.613 8.988 1.00 21.05 C ATOM 796 C VAL A 51 -1.027 -10.556 8.256 1.00 23.12 C ATOM 797 O VAL A 51 -1.303 -11.746 8.101 1.00 40.34 O ATOM 798 CB VAL A 51 -3.257 -9.380 8.102 1.00 63.13 C ATOM 799 CG1 VAL A 51 -4.318 -8.588 8.865 1.00 11.13 C ATOM 800 CG2 VAL A 51 -2.886 -8.669 6.805 1.00 13.34 C ATOM 0 H VAL A 51 -1.555 -7.570 8.734 1.00 34.42 H new ATOM 0 HA VAL A 51 -2.309 -10.094 9.918 1.00 21.05 H new ATOM 0 HB VAL A 51 -3.673 -10.354 7.845 1.00 63.13 H new ATOM 0 HG11 VAL A 51 -5.188 -8.435 8.226 1.00 11.13 H new ATOM 0 HG12 VAL A 51 -4.615 -9.142 9.756 1.00 11.13 H new ATOM 0 HG13 VAL A 51 -3.909 -7.621 9.159 1.00 11.13 H new ATOM 0 HG21 VAL A 51 -3.782 -8.519 6.203 1.00 13.34 H new ATOM 0 HG22 VAL A 51 -2.437 -7.703 7.035 1.00 13.34 H new ATOM 0 HG23 VAL A 51 -2.173 -9.277 6.248 1.00 13.34 H new ATOM 810 N GLY A 52 0.108 -10.022 7.799 1.00 51.24 N ATOM 811 CA GLY A 52 1.140 -10.859 7.174 1.00 14.31 C ATOM 812 C GLY A 52 1.252 -10.707 5.656 1.00 32.51 C ATOM 813 O GLY A 52 1.982 -11.459 5.009 1.00 72.54 O ATOM 0 H GLY A 52 0.336 -9.029 7.847 1.00 51.24 H new ATOM 0 HA2 GLY A 52 2.104 -10.619 7.622 1.00 14.31 H new ATOM 0 HA3 GLY A 52 0.932 -11.903 7.407 1.00 14.31 H new ATOM 817 N VAL A 53 0.542 -9.737 5.083 1.00 30.01 N ATOM 818 CA VAL A 53 0.594 -9.491 3.633 1.00 23.44 C ATOM 819 C VAL A 53 1.879 -8.749 3.220 1.00 35.21 C ATOM 820 O VAL A 53 2.599 -9.195 2.326 1.00 22.23 O ATOM 821 CB VAL A 53 -0.632 -8.667 3.151 1.00 64.35 C ATOM 822 CG1 VAL A 53 -0.518 -8.330 1.663 1.00 15.31 C ATOM 823 CG2 VAL A 53 -1.932 -9.417 3.432 1.00 13.10 C ATOM 0 H VAL A 53 -0.076 -9.107 5.594 1.00 30.01 H new ATOM 0 HA VAL A 53 0.582 -10.473 3.160 1.00 23.44 H new ATOM 0 HB VAL A 53 -0.646 -7.731 3.710 1.00 64.35 H new ATOM 0 HG11 VAL A 53 -1.389 -7.753 1.353 1.00 15.31 H new ATOM 0 HG12 VAL A 53 0.385 -7.744 1.491 1.00 15.31 H new ATOM 0 HG13 VAL A 53 -0.468 -9.252 1.084 1.00 15.31 H new ATOM 0 HG21 VAL A 53 -2.777 -8.822 3.087 1.00 13.10 H new ATOM 0 HG22 VAL A 53 -1.922 -10.372 2.907 1.00 13.10 H new ATOM 0 HG23 VAL A 53 -2.026 -9.593 4.504 1.00 13.10 H new ATOM 833 N LEU A 54 2.161 -7.618 3.873 1.00 74.53 N ATOM 834 CA LEU A 54 3.299 -6.758 3.495 1.00 63.35 C ATOM 835 C LEU A 54 4.470 -6.850 4.490 1.00 55.51 C ATOM 836 O LEU A 54 4.275 -7.078 5.684 1.00 71.22 O ATOM 837 CB LEU A 54 2.854 -5.290 3.395 1.00 30.53 C ATOM 838 CG LEU A 54 1.824 -4.974 2.302 1.00 13.43 C ATOM 839 CD1 LEU A 54 1.464 -3.493 2.315 1.00 22.10 C ATOM 840 CD2 LEU A 54 2.346 -5.388 0.927 1.00 13.24 C ATOM 0 H LEU A 54 1.621 -7.272 4.666 1.00 74.53 H new ATOM 0 HA LEU A 54 3.646 -7.119 2.527 1.00 63.35 H new ATOM 0 HB2 LEU A 54 2.438 -4.991 4.357 1.00 30.53 H new ATOM 0 HB3 LEU A 54 3.737 -4.674 3.224 1.00 30.53 H new ATOM 0 HG LEU A 54 0.922 -5.549 2.510 1.00 13.43 H new ATOM 0 HD11 LEU A 54 0.733 -3.289 1.533 1.00 22.10 H new ATOM 0 HD12 LEU A 54 1.041 -3.230 3.285 1.00 22.10 H new ATOM 0 HD13 LEU A 54 2.360 -2.899 2.137 1.00 22.10 H new ATOM 0 HD21 LEU A 54 1.599 -5.154 0.169 1.00 13.24 H new ATOM 0 HD22 LEU A 54 3.266 -4.846 0.709 1.00 13.24 H new ATOM 0 HD23 LEU A 54 2.546 -6.459 0.921 1.00 13.24 H new ATOM 852 N GLU A 55 5.685 -6.655 3.981 1.00 74.54 N ATOM 853 CA GLU A 55 6.890 -6.542 4.811 1.00 74.21 C ATOM 854 C GLU A 55 7.431 -5.105 4.762 1.00 53.32 C ATOM 855 O GLU A 55 7.316 -4.421 3.737 1.00 13.22 O ATOM 856 CB GLU A 55 7.968 -7.541 4.342 1.00 30.33 C ATOM 857 CG GLU A 55 8.462 -7.319 2.915 1.00 74.11 C ATOM 858 CD GLU A 55 9.481 -8.363 2.470 1.00 20.34 C ATOM 859 OE1 GLU A 55 9.072 -9.477 2.079 1.00 42.34 O ATOM 860 OE2 GLU A 55 10.698 -8.080 2.521 1.00 33.33 O ATOM 0 H GLU A 55 5.865 -6.570 2.981 1.00 74.54 H new ATOM 0 HA GLU A 55 6.627 -6.783 5.841 1.00 74.21 H new ATOM 0 HB2 GLU A 55 8.819 -7.482 5.020 1.00 30.33 H new ATOM 0 HB3 GLU A 55 7.567 -8.552 4.421 1.00 30.33 H new ATOM 0 HG2 GLU A 55 7.611 -7.336 2.234 1.00 74.11 H new ATOM 0 HG3 GLU A 55 8.909 -6.328 2.841 1.00 74.11 H new ATOM 867 N LYS A 56 8.002 -4.642 5.872 1.00 42.03 N ATOM 868 CA LYS A 56 8.513 -3.269 5.963 1.00 24.21 C ATOM 869 C LYS A 56 9.902 -3.142 5.319 1.00 21.40 C ATOM 870 O LYS A 56 10.907 -3.572 5.892 1.00 52.05 O ATOM 871 CB LYS A 56 8.595 -2.827 7.429 1.00 44.23 C ATOM 872 CG LYS A 56 7.264 -2.862 8.177 1.00 34.25 C ATOM 873 CD LYS A 56 7.452 -2.543 9.657 1.00 11.44 C ATOM 874 CE LYS A 56 8.383 -3.546 10.330 1.00 12.31 C ATOM 875 NZ LYS A 56 8.648 -3.202 11.751 1.00 12.43 N ATOM 0 H LYS A 56 8.124 -5.193 6.721 1.00 42.03 H new ATOM 0 HA LYS A 56 7.819 -2.626 5.422 1.00 24.21 H new ATOM 0 HB2 LYS A 56 9.307 -3.468 7.949 1.00 44.23 H new ATOM 0 HB3 LYS A 56 8.992 -1.813 7.468 1.00 44.23 H new ATOM 0 HG2 LYS A 56 6.575 -2.143 7.732 1.00 34.25 H new ATOM 0 HG3 LYS A 56 6.810 -3.847 8.070 1.00 34.25 H new ATOM 0 HD2 LYS A 56 7.859 -1.538 9.765 1.00 11.44 H new ATOM 0 HD3 LYS A 56 6.484 -2.550 10.158 1.00 11.44 H new ATOM 0 HE2 LYS A 56 7.942 -4.541 10.275 1.00 12.31 H new ATOM 0 HE3 LYS A 56 9.327 -3.585 9.786 1.00 12.31 H new ATOM 0 HZ1 LYS A 56 9.285 -3.911 12.167 1.00 12.43 H new ATOM 0 HZ2 LYS A 56 9.093 -2.263 11.804 1.00 12.43 H new ATOM 0 HZ3 LYS A 56 7.752 -3.190 12.278 1.00 12.43 H new ATOM 889 N VAL A 57 9.963 -2.558 4.129 1.00 14.24 N ATOM 890 CA VAL A 57 11.245 -2.316 3.468 1.00 70.42 C ATOM 891 C VAL A 57 11.837 -0.958 3.894 1.00 22.44 C ATOM 892 O VAL A 57 11.533 0.097 3.315 1.00 55.15 O ATOM 893 CB VAL A 57 11.120 -2.395 1.925 1.00 11.24 C ATOM 894 CG1 VAL A 57 12.479 -2.193 1.251 1.00 12.30 C ATOM 895 CG2 VAL A 57 10.494 -3.725 1.504 1.00 64.02 C ATOM 0 H VAL A 57 9.148 -2.244 3.603 1.00 14.24 H new ATOM 0 HA VAL A 57 11.926 -3.106 3.785 1.00 70.42 H new ATOM 0 HB VAL A 57 10.464 -1.589 1.597 1.00 11.24 H new ATOM 0 HG11 VAL A 57 12.361 -2.253 0.169 1.00 12.30 H new ATOM 0 HG12 VAL A 57 12.876 -1.214 1.519 1.00 12.30 H new ATOM 0 HG13 VAL A 57 13.169 -2.968 1.585 1.00 12.30 H new ATOM 0 HG21 VAL A 57 10.414 -3.762 0.418 1.00 64.02 H new ATOM 0 HG22 VAL A 57 11.120 -4.547 1.850 1.00 64.02 H new ATOM 0 HG23 VAL A 57 9.501 -3.815 1.944 1.00 64.02 H new ATOM 1002 N LEU A 66 8.916 1.791 2.346 1.00 0.32 N ATOM 1003 CA LEU A 66 8.680 0.947 1.170 1.00 61.32 C ATOM 1004 C LEU A 66 8.012 -0.372 1.592 1.00 51.31 C ATOM 1005 O LEU A 66 8.369 -0.954 2.615 1.00 1.13 O ATOM 1006 CB LEU A 66 10.006 0.674 0.445 1.00 45.21 C ATOM 1007 CG LEU A 66 10.800 1.926 0.029 1.00 53.21 C ATOM 1008 CD1 LEU A 66 12.108 1.539 -0.659 1.00 12.42 C ATOM 1009 CD2 LEU A 66 9.958 2.826 -0.875 1.00 11.24 C ATOM 0 HA LEU A 66 8.011 1.469 0.485 1.00 61.32 H new ATOM 0 HB2 LEU A 66 10.636 0.063 1.092 1.00 45.21 H new ATOM 0 HB3 LEU A 66 9.798 0.083 -0.447 1.00 45.21 H new ATOM 0 HG LEU A 66 11.046 2.485 0.932 1.00 53.21 H new ATOM 0 HD11 LEU A 66 12.650 2.441 -0.943 1.00 12.42 H new ATOM 0 HD12 LEU A 66 12.718 0.949 0.025 1.00 12.42 H new ATOM 0 HD13 LEU A 66 11.890 0.951 -1.550 1.00 12.42 H new ATOM 0 HD21 LEU A 66 10.539 3.704 -1.157 1.00 11.24 H new ATOM 0 HD22 LEU A 66 9.673 2.276 -1.772 1.00 11.24 H new ATOM 0 HD23 LEU A 66 9.061 3.140 -0.342 1.00 11.24 H new ATOM 1021 N TRP A 67 7.039 -0.841 0.816 1.00 25.23 N ATOM 1022 CA TRP A 67 6.266 -2.036 1.188 1.00 1.42 C ATOM 1023 C TRP A 67 6.367 -3.141 0.125 1.00 15.11 C ATOM 1024 O TRP A 67 6.330 -2.874 -1.076 1.00 11.54 O ATOM 1025 CB TRP A 67 4.799 -1.655 1.416 1.00 52.33 C ATOM 1026 CG TRP A 67 4.623 -0.587 2.457 1.00 70.11 C ATOM 1027 CD1 TRP A 67 4.625 0.762 2.251 1.00 31.32 C ATOM 1028 CD2 TRP A 67 4.436 -0.779 3.862 1.00 25.11 C ATOM 1029 NE1 TRP A 67 4.441 1.421 3.441 1.00 72.23 N ATOM 1030 CE2 TRP A 67 4.327 0.499 4.446 1.00 55.33 C ATOM 1031 CE3 TRP A 67 4.351 -1.906 4.685 1.00 12.13 C ATOM 1032 CZ2 TRP A 67 4.133 0.677 5.813 1.00 55.03 C ATOM 1033 CZ3 TRP A 67 4.158 -1.727 6.043 1.00 74.25 C ATOM 1034 CH2 TRP A 67 4.052 -0.444 6.596 1.00 24.30 C ATOM 0 H TRP A 67 6.763 -0.419 -0.071 1.00 25.23 H new ATOM 0 HA TRP A 67 6.690 -2.432 2.111 1.00 1.42 H new ATOM 0 HB2 TRP A 67 4.369 -1.312 0.475 1.00 52.33 H new ATOM 0 HB3 TRP A 67 4.242 -2.542 1.716 1.00 52.33 H new ATOM 0 HD1 TRP A 67 4.753 1.241 1.292 1.00 31.32 H new ATOM 0 HE1 TRP A 67 4.396 2.433 3.557 1.00 72.23 H new ATOM 0 HE3 TRP A 67 4.435 -2.899 4.268 1.00 12.13 H new ATOM 0 HZ2 TRP A 67 4.049 1.665 6.241 1.00 55.03 H new ATOM 0 HZ3 TRP A 67 4.088 -2.591 6.688 1.00 74.25 H new ATOM 0 HH2 TRP A 67 3.904 -0.337 7.660 1.00 24.30 H new ATOM 1045 N ARG A 68 6.497 -4.384 0.577 1.00 75.32 N ATOM 1046 CA ARG A 68 6.608 -5.533 -0.332 1.00 5.21 C ATOM 1047 C ARG A 68 5.735 -6.694 0.159 1.00 63.40 C ATOM 1048 O ARG A 68 5.826 -7.084 1.316 1.00 75.51 O ATOM 1049 CB ARG A 68 8.077 -5.979 -0.407 1.00 23.24 C ATOM 1050 CG ARG A 68 8.429 -6.783 -1.654 1.00 61.23 C ATOM 1051 CD ARG A 68 9.912 -7.137 -1.691 1.00 62.04 C ATOM 1052 NE ARG A 68 10.326 -7.665 -2.986 1.00 34.03 N ATOM 1053 CZ ARG A 68 11.573 -7.840 -3.340 1.00 73.21 C ATOM 1054 NH1 ARG A 68 12.531 -7.630 -2.491 1.00 23.13 N ATOM 1055 NH2 ARG A 68 11.855 -8.241 -4.538 1.00 73.31 N ATOM 0 H ARG A 68 6.529 -4.628 1.567 1.00 75.32 H new ATOM 0 HA ARG A 68 6.262 -5.238 -1.323 1.00 5.21 H new ATOM 0 HB2 ARG A 68 8.715 -5.096 -0.367 1.00 23.24 H new ATOM 0 HB3 ARG A 68 8.307 -6.578 0.474 1.00 23.24 H new ATOM 0 HG2 ARG A 68 7.835 -7.697 -1.679 1.00 61.23 H new ATOM 0 HG3 ARG A 68 8.169 -6.209 -2.544 1.00 61.23 H new ATOM 0 HD2 ARG A 68 10.500 -6.249 -1.459 1.00 62.04 H new ATOM 0 HD3 ARG A 68 10.126 -7.873 -0.916 1.00 62.04 H new ATOM 0 HE ARG A 68 9.599 -7.913 -3.657 1.00 34.03 H new ATOM 0 HH11 ARG A 68 12.314 -7.327 -1.542 1.00 23.13 H new ATOM 0 HH12 ARG A 68 13.502 -7.768 -2.773 1.00 23.13 H new ATOM 0 HH21 ARG A 68 11.105 -8.420 -5.206 1.00 73.31 H new ATOM 0 HH22 ARG A 68 12.827 -8.378 -4.814 1.00 73.31 H new ATOM 1069 N LEU A 69 4.881 -7.248 -0.696 1.00 63.11 N ATOM 1070 CA LEU A 69 4.031 -8.366 -0.271 1.00 62.42 C ATOM 1071 C LEU A 69 4.810 -9.690 -0.272 1.00 63.51 C ATOM 1072 O LEU A 69 5.618 -9.952 -1.165 1.00 45.30 O ATOM 1073 CB LEU A 69 2.748 -8.452 -1.128 1.00 22.10 C ATOM 1074 CG LEU A 69 2.927 -8.648 -2.647 1.00 35.34 C ATOM 1075 CD1 LEU A 69 3.156 -10.119 -3.004 1.00 31.42 C ATOM 1076 CD2 LEU A 69 1.720 -8.092 -3.403 1.00 14.22 C ATOM 0 H LEU A 69 4.757 -6.954 -1.665 1.00 63.11 H new ATOM 0 HA LEU A 69 3.720 -8.177 0.756 1.00 62.42 H new ATOM 0 HB2 LEU A 69 2.144 -9.277 -0.750 1.00 22.10 H new ATOM 0 HB3 LEU A 69 2.175 -7.538 -0.970 1.00 22.10 H new ATOM 0 HG LEU A 69 3.816 -8.095 -2.950 1.00 35.34 H new ATOM 0 HD11 LEU A 69 3.278 -10.217 -4.083 1.00 31.42 H new ATOM 0 HD12 LEU A 69 4.055 -10.479 -2.503 1.00 31.42 H new ATOM 0 HD13 LEU A 69 2.299 -10.710 -2.680 1.00 31.42 H new ATOM 0 HD21 LEU A 69 1.862 -8.238 -4.474 1.00 14.22 H new ATOM 0 HD22 LEU A 69 0.818 -8.613 -3.082 1.00 14.22 H new ATOM 0 HD23 LEU A 69 1.618 -7.027 -3.193 1.00 14.22 H new ATOM 1088 N LEU A 70 4.581 -10.506 0.750 1.00 40.54 N ATOM 1089 CA LEU A 70 5.238 -11.814 0.871 1.00 1.01 C ATOM 1090 C LEU A 70 4.201 -12.938 1.017 1.00 73.32 C ATOM 1091 O LEU A 70 4.546 -14.082 1.331 1.00 63.51 O ATOM 1092 CB LEU A 70 6.212 -11.836 2.069 1.00 72.25 C ATOM 1093 CG LEU A 70 5.574 -11.722 3.473 1.00 61.10 C ATOM 1094 CD1 LEU A 70 6.518 -12.273 4.541 1.00 21.30 C ATOM 1095 CD2 LEU A 70 5.206 -10.273 3.797 1.00 52.54 C ATOM 0 H LEU A 70 3.942 -10.288 1.515 1.00 40.54 H new ATOM 0 HA LEU A 70 5.808 -11.982 -0.043 1.00 1.01 H new ATOM 0 HB2 LEU A 70 6.784 -12.763 2.028 1.00 72.25 H new ATOM 0 HB3 LEU A 70 6.922 -11.017 1.948 1.00 72.25 H new ATOM 0 HG LEU A 70 4.660 -12.316 3.470 1.00 61.10 H new ATOM 0 HD11 LEU A 70 6.050 -12.183 5.521 1.00 21.30 H new ATOM 0 HD12 LEU A 70 6.729 -13.322 4.334 1.00 21.30 H new ATOM 0 HD13 LEU A 70 7.449 -11.707 4.530 1.00 21.30 H new ATOM 0 HD21 LEU A 70 4.760 -10.224 4.790 1.00 52.54 H new ATOM 0 HD22 LEU A 70 6.104 -9.655 3.772 1.00 52.54 H new ATOM 0 HD23 LEU A 70 4.492 -9.905 3.060 1.00 52.54 H new