USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 400 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 37 SER OG : rot 180:sc= 0.0113 USER MOD Set 1.2: A 38 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 MET CE :methyl 161:sc= -0.393 (180deg=-1.89) USER MOD Set 2.2: A 35 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 31 TYR OH : rot 13:sc= 0.676 USER MOD Set 3.2: A 33 GLN : amide:sc= 0.453 K(o=1.1,f=-0.69) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.315 X(o=-0.32,f=-0.037) USER MOD Single : A 14 THR OG1 : rot 83:sc= 1.12 USER MOD Single : A 20 HIS : no HD1:sc= -0.221 X(o=-0.22,f=-0.18) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -149:sc= -0.217 (180deg=-0.974) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -0.217 USER MOD Single : A 53 HIS : no HD1:sc= -0.281 X(o=-0.28,f=0.014) USER MOD Single : A 54 TYR OH : rot -141:sc= 1.26 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.446 USER MOD Single : A 58 TYR OH : rot -94:sc= 0.00105 USER MOD Single : A 60 ASN : amide:sc= -0.175 X(o=-0.17,f=-0.0012) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 16.747 -0.347 -0.959 1.00 23.05 N ATOM 88 CA MET A 7 15.323 -0.125 -0.778 1.00 20.25 C ATOM 89 C MET A 7 14.597 -1.463 -0.937 1.00 64.10 C ATOM 90 O MET A 7 15.157 -2.432 -1.455 1.00 62.41 O ATOM 91 CB MET A 7 14.802 0.907 -1.797 1.00 3.25 C ATOM 92 CG MET A 7 15.321 0.737 -3.244 1.00 15.21 C ATOM 93 SD MET A 7 14.150 0.530 -4.615 1.00 55.44 S ATOM 94 CE MET A 7 12.823 1.668 -4.146 1.00 14.44 C ATOM 0 HA MET A 7 15.135 0.275 0.218 1.00 20.25 H new ATOM 0 HB2 MET A 7 13.713 0.858 -1.812 1.00 3.25 H new ATOM 0 HB3 MET A 7 15.072 1.904 -1.448 1.00 3.25 H new ATOM 0 HG2 MET A 7 15.935 1.609 -3.472 1.00 15.21 H new ATOM 0 HG3 MET A 7 15.983 -0.129 -3.250 1.00 15.21 H new ATOM 0 HE1 MET A 7 12.218 1.902 -5.022 1.00 14.44 H new ATOM 0 HE2 MET A 7 12.196 1.202 -3.385 1.00 14.44 H new ATOM 0 HE3 MET A 7 13.255 2.586 -3.748 1.00 14.44 H new ATOM 102 N LYS A 8 13.338 -1.503 -0.510 1.00 12.45 N ATOM 103 CA LYS A 8 12.408 -2.580 -0.839 1.00 1.31 C ATOM 104 C LYS A 8 11.987 -2.431 -2.308 1.00 60.03 C ATOM 105 O LYS A 8 12.398 -1.475 -2.968 1.00 1.35 O ATOM 106 CB LYS A 8 11.227 -2.525 0.146 1.00 24.24 C ATOM 107 CG LYS A 8 11.691 -2.809 1.585 1.00 53.20 C ATOM 108 CD LYS A 8 10.537 -3.047 2.572 1.00 23.53 C ATOM 109 CE LYS A 8 9.894 -1.713 2.958 1.00 41.41 C ATOM 110 NZ LYS A 8 9.934 -1.411 4.403 1.00 21.55 N ATOM 0 H LYS A 8 12.929 -0.780 0.082 1.00 12.45 H new ATOM 0 HA LYS A 8 12.866 -3.564 -0.736 1.00 1.31 H new ATOM 0 HB2 LYS A 8 10.757 -1.543 0.100 1.00 24.24 H new ATOM 0 HB3 LYS A 8 10.472 -3.254 -0.146 1.00 24.24 H new ATOM 0 HG2 LYS A 8 12.340 -3.684 1.582 1.00 53.20 H new ATOM 0 HG3 LYS A 8 12.290 -1.969 1.936 1.00 53.20 H new ATOM 0 HD2 LYS A 8 9.792 -3.702 2.121 1.00 23.53 H new ATOM 0 HD3 LYS A 8 10.909 -3.552 3.463 1.00 23.53 H new ATOM 0 HE2 LYS A 8 10.398 -0.911 2.418 1.00 41.41 H new ATOM 0 HE3 LYS A 8 8.855 -1.716 2.629 1.00 41.41 H new ATOM 0 HZ1 LYS A 8 9.479 -0.492 4.578 1.00 21.55 H new ATOM 0 HZ2 LYS A 8 9.428 -2.154 4.927 1.00 21.55 H new ATOM 0 HZ3 LYS A 8 10.923 -1.374 4.723 1.00 21.55 H new ATOM 120 N THR A 9 11.157 -3.323 -2.845 1.00 65.20 N ATOM 121 CA THR A 9 10.727 -3.265 -4.246 1.00 4.13 C ATOM 122 C THR A 9 9.207 -3.130 -4.371 1.00 32.11 C ATOM 123 O THR A 9 8.475 -3.166 -3.378 1.00 5.32 O ATOM 124 CB THR A 9 11.277 -4.490 -5.001 1.00 24.42 C ATOM 125 OG1 THR A 9 11.108 -5.682 -4.252 1.00 54.51 O ATOM 126 CG2 THR A 9 12.755 -4.315 -5.345 1.00 21.45 C ATOM 0 H THR A 9 10.762 -4.106 -2.324 1.00 65.20 H new ATOM 0 HA THR A 9 11.139 -2.367 -4.707 1.00 4.13 H new ATOM 0 HB THR A 9 10.705 -4.570 -5.925 1.00 24.42 H new ATOM 0 HG1 THR A 9 11.465 -6.441 -4.759 1.00 54.51 H new ATOM 0 HG21 THR A 9 13.112 -5.197 -5.877 1.00 21.45 H new ATOM 0 HG22 THR A 9 12.880 -3.435 -5.976 1.00 21.45 H new ATOM 0 HG23 THR A 9 13.330 -4.188 -4.427 1.00 21.45 H new ATOM 134 N GLN A 10 8.731 -2.996 -5.614 1.00 74.32 N ATOM 135 CA GLN A 10 7.322 -2.951 -5.993 1.00 44.42 C ATOM 136 C GLN A 10 6.568 -4.136 -5.391 1.00 32.42 C ATOM 137 O GLN A 10 5.461 -3.946 -4.872 1.00 25.12 O ATOM 138 CB GLN A 10 7.236 -2.907 -7.533 1.00 65.11 C ATOM 139 CG GLN A 10 5.980 -2.230 -8.093 1.00 33.21 C ATOM 140 CD GLN A 10 4.685 -3.013 -7.921 1.00 72.14 C ATOM 141 OE1 GLN A 10 4.496 -4.086 -8.484 1.00 1.31 O ATOM 142 NE2 GLN A 10 3.731 -2.441 -7.212 1.00 52.11 N ATOM 0 H GLN A 10 9.352 -2.912 -6.419 1.00 74.32 H new ATOM 0 HA GLN A 10 6.843 -2.056 -5.596 1.00 44.42 H new ATOM 0 HB2 GLN A 10 8.113 -2.385 -7.916 1.00 65.11 H new ATOM 0 HB3 GLN A 10 7.281 -3.927 -7.914 1.00 65.11 H new ATOM 0 HG2 GLN A 10 5.865 -1.260 -7.610 1.00 33.21 H new ATOM 0 HG3 GLN A 10 6.132 -2.041 -9.156 1.00 33.21 H new ATOM 0 HE21 GLN A 10 3.904 -1.548 -6.750 1.00 52.11 H new ATOM 0 HE22 GLN A 10 2.820 -2.891 -7.126 1.00 52.11 H new ATOM 149 N GLU A 11 7.187 -5.324 -5.426 1.00 53.12 N ATOM 150 CA GLU A 11 6.653 -6.534 -4.832 1.00 12.22 C ATOM 151 C GLU A 11 6.489 -6.329 -3.340 1.00 32.35 C ATOM 152 O GLU A 11 5.375 -6.451 -2.855 1.00 4.22 O ATOM 153 CB GLU A 11 7.546 -7.755 -5.131 1.00 62.20 C ATOM 154 CG GLU A 11 6.681 -8.860 -5.752 1.00 33.54 C ATOM 155 CD GLU A 11 7.461 -9.993 -6.421 1.00 41.21 C ATOM 156 OE1 GLU A 11 8.695 -10.089 -6.261 1.00 32.24 O ATOM 157 OE2 GLU A 11 6.840 -10.745 -7.206 1.00 63.14 O ATOM 0 H GLU A 11 8.090 -5.462 -5.880 1.00 53.12 H new ATOM 0 HA GLU A 11 5.679 -6.741 -5.275 1.00 12.22 H new ATOM 0 HB2 GLU A 11 8.350 -7.477 -5.813 1.00 62.20 H new ATOM 0 HB3 GLU A 11 8.015 -8.113 -4.215 1.00 62.20 H new ATOM 0 HG2 GLU A 11 6.048 -9.285 -4.973 1.00 33.54 H new ATOM 0 HG3 GLU A 11 6.018 -8.410 -6.491 1.00 33.54 H new ATOM 162 N GLU A 12 7.555 -5.983 -2.618 1.00 2.01 N ATOM 163 CA GLU A 12 7.521 -5.868 -1.170 1.00 12.35 C ATOM 164 C GLU A 12 6.466 -4.862 -0.719 1.00 30.12 C ATOM 165 O GLU A 12 5.733 -5.140 0.222 1.00 3.14 O ATOM 166 CB GLU A 12 8.884 -5.420 -0.647 1.00 53.12 C ATOM 167 CG GLU A 12 9.971 -6.493 -0.774 1.00 1.44 C ATOM 168 CD GLU A 12 11.141 -6.217 0.176 1.00 13.22 C ATOM 169 OE1 GLU A 12 10.899 -6.122 1.405 1.00 44.40 O ATOM 170 OE2 GLU A 12 12.284 -6.070 -0.311 1.00 21.02 O ATOM 0 H GLU A 12 8.466 -5.775 -3.027 1.00 2.01 H new ATOM 0 HA GLU A 12 7.269 -6.849 -0.767 1.00 12.35 H new ATOM 0 HB2 GLU A 12 9.198 -4.530 -1.191 1.00 53.12 H new ATOM 0 HB3 GLU A 12 8.787 -5.135 0.401 1.00 53.12 H new ATOM 0 HG2 GLU A 12 9.545 -7.472 -0.555 1.00 1.44 H new ATOM 0 HG3 GLU A 12 10.334 -6.526 -1.801 1.00 1.44 H new ATOM 175 N LEU A 13 6.376 -3.699 -1.369 1.00 52.00 N ATOM 176 CA LEU A 13 5.399 -2.667 -1.016 1.00 35.34 C ATOM 177 C LEU A 13 3.985 -3.229 -1.192 1.00 2.31 C ATOM 178 O LEU A 13 3.129 -2.984 -0.340 1.00 0.01 O ATOM 179 CB LEU A 13 5.679 -1.386 -1.852 1.00 64.33 C ATOM 180 CG LEU A 13 6.708 -0.417 -1.230 1.00 40.22 C ATOM 181 CD1 LEU A 13 7.827 -1.052 -0.388 1.00 3.41 C ATOM 182 CD2 LEU A 13 7.344 0.346 -2.395 1.00 13.05 C ATOM 0 H LEU A 13 6.977 -3.447 -2.153 1.00 52.00 H new ATOM 0 HA LEU A 13 5.488 -2.377 0.031 1.00 35.34 H new ATOM 0 HB2 LEU A 13 6.032 -1.684 -2.839 1.00 64.33 H new ATOM 0 HB3 LEU A 13 4.740 -0.852 -1.997 1.00 64.33 H new ATOM 0 HG LEU A 13 6.160 0.206 -0.522 1.00 40.22 H new ATOM 0 HD11 LEU A 13 8.484 -0.270 -0.007 1.00 3.41 H new ATOM 0 HD12 LEU A 13 7.389 -1.597 0.448 1.00 3.41 H new ATOM 0 HD13 LEU A 13 8.403 -1.740 -1.007 1.00 3.41 H new ATOM 0 HD21 LEU A 13 8.083 1.048 -2.010 1.00 13.05 H new ATOM 0 HD22 LEU A 13 7.830 -0.359 -3.069 1.00 13.05 H new ATOM 0 HD23 LEU A 13 6.572 0.892 -2.937 1.00 13.05 H new ATOM 193 N THR A 14 3.746 -4.003 -2.253 1.00 25.14 N ATOM 194 CA THR A 14 2.478 -4.681 -2.487 1.00 30.24 C ATOM 195 C THR A 14 2.242 -5.746 -1.404 1.00 64.31 C ATOM 196 O THR A 14 1.161 -5.780 -0.818 1.00 50.24 O ATOM 197 CB THR A 14 2.475 -5.259 -3.918 1.00 32.11 C ATOM 198 OG1 THR A 14 2.688 -4.223 -4.863 1.00 44.02 O ATOM 199 CG2 THR A 14 1.165 -5.961 -4.275 1.00 23.45 C ATOM 0 H THR A 14 4.440 -4.176 -2.981 1.00 25.14 H new ATOM 0 HA THR A 14 1.646 -3.980 -2.415 1.00 30.24 H new ATOM 0 HB THR A 14 3.278 -5.995 -3.949 1.00 32.11 H new ATOM 0 HG1 THR A 14 3.648 -4.044 -4.941 1.00 44.02 H new ATOM 0 HG21 THR A 14 1.224 -6.346 -5.293 1.00 23.45 H new ATOM 0 HG22 THR A 14 0.995 -6.787 -3.584 1.00 23.45 H new ATOM 0 HG23 THR A 14 0.341 -5.252 -4.203 1.00 23.45 H new ATOM 207 N GLU A 15 3.237 -6.589 -1.112 1.00 25.41 N ATOM 208 CA GLU A 15 3.150 -7.694 -0.160 1.00 44.04 C ATOM 209 C GLU A 15 2.815 -7.164 1.228 1.00 72.44 C ATOM 210 O GLU A 15 1.889 -7.678 1.837 1.00 12.35 O ATOM 211 CB GLU A 15 4.461 -8.499 -0.111 1.00 72.14 C ATOM 212 CG GLU A 15 4.772 -9.295 -1.388 1.00 44.01 C ATOM 213 CD GLU A 15 3.947 -10.573 -1.544 1.00 10.34 C ATOM 214 OE1 GLU A 15 2.715 -10.474 -1.743 1.00 52.40 O ATOM 215 OE2 GLU A 15 4.535 -11.679 -1.557 1.00 30.12 O ATOM 0 H GLU A 15 4.156 -6.516 -1.549 1.00 25.41 H new ATOM 0 HA GLU A 15 2.356 -8.362 -0.495 1.00 44.04 H new ATOM 0 HB2 GLU A 15 5.286 -7.813 0.084 1.00 72.14 H new ATOM 0 HB3 GLU A 15 4.416 -9.191 0.730 1.00 72.14 H new ATOM 0 HG2 GLU A 15 4.598 -8.655 -2.253 1.00 44.01 H new ATOM 0 HG3 GLU A 15 5.830 -9.556 -1.392 1.00 44.01 H new ATOM 220 N ILE A 16 3.499 -6.114 1.696 1.00 71.23 N ATOM 221 CA ILE A 16 3.244 -5.457 2.978 1.00 20.52 C ATOM 222 C ILE A 16 1.759 -5.096 3.057 1.00 40.40 C ATOM 223 O ILE A 16 1.057 -5.461 3.996 1.00 1.24 O ATOM 224 CB ILE A 16 4.151 -4.199 3.104 1.00 54.24 C ATOM 225 CG1 ILE A 16 5.640 -4.564 3.295 1.00 35.12 C ATOM 226 CG2 ILE A 16 3.718 -3.293 4.273 1.00 44.14 C ATOM 227 CD1 ILE A 16 6.597 -3.423 2.924 1.00 13.23 C ATOM 0 H ILE A 16 4.266 -5.688 1.177 1.00 71.23 H new ATOM 0 HA ILE A 16 3.482 -6.122 3.808 1.00 20.52 H new ATOM 0 HB ILE A 16 4.034 -3.662 2.163 1.00 54.24 H new ATOM 0 HG12 ILE A 16 5.807 -4.846 4.335 1.00 35.12 H new ATOM 0 HG13 ILE A 16 5.874 -5.437 2.686 1.00 35.12 H new ATOM 0 HG21 ILE A 16 4.377 -2.427 4.325 1.00 44.14 H new ATOM 0 HG22 ILE A 16 2.692 -2.960 4.114 1.00 44.14 H new ATOM 0 HG23 ILE A 16 3.778 -3.851 5.207 1.00 44.14 H new ATOM 0 HD11 ILE A 16 7.626 -3.746 3.081 1.00 13.23 H new ATOM 0 HD12 ILE A 16 6.456 -3.156 1.877 1.00 13.23 H new ATOM 0 HD13 ILE A 16 6.389 -2.556 3.550 1.00 13.23 H new ATOM 238 N VAL A 17 1.277 -4.346 2.067 1.00 35.53 N ATOM 239 CA VAL A 17 -0.083 -3.829 2.046 1.00 44.01 C ATOM 240 C VAL A 17 -1.094 -4.984 1.993 1.00 2.03 C ATOM 241 O VAL A 17 -2.126 -4.932 2.670 1.00 0.03 O ATOM 242 CB VAL A 17 -0.154 -2.821 0.881 1.00 13.33 C ATOM 243 CG1 VAL A 17 -1.567 -2.439 0.457 1.00 51.41 C ATOM 244 CG2 VAL A 17 0.578 -1.532 1.287 1.00 43.44 C ATOM 0 H VAL A 17 1.828 -4.080 1.251 1.00 35.53 H new ATOM 0 HA VAL A 17 -0.354 -3.296 2.957 1.00 44.01 H new ATOM 0 HB VAL A 17 0.310 -3.321 0.031 1.00 13.33 H new ATOM 0 HG11 VAL A 17 -1.520 -1.727 -0.367 1.00 51.41 H new ATOM 0 HG12 VAL A 17 -2.104 -3.331 0.135 1.00 51.41 H new ATOM 0 HG13 VAL A 17 -2.089 -1.985 1.299 1.00 51.41 H new ATOM 0 HG21 VAL A 17 0.532 -0.814 0.468 1.00 43.44 H new ATOM 0 HG22 VAL A 17 0.102 -1.106 2.170 1.00 43.44 H new ATOM 0 HG23 VAL A 17 1.620 -1.760 1.511 1.00 43.44 H new ATOM 254 N ARG A 18 -0.807 -6.045 1.234 1.00 12.25 N ATOM 255 CA ARG A 18 -1.634 -7.244 1.177 1.00 73.50 C ATOM 256 C ARG A 18 -1.647 -7.924 2.547 1.00 1.05 C ATOM 257 O ARG A 18 -2.724 -8.194 3.065 1.00 51.20 O ATOM 258 CB ARG A 18 -1.095 -8.152 0.057 1.00 45.03 C ATOM 259 CG ARG A 18 -2.068 -9.257 -0.360 1.00 11.13 C ATOM 260 CD ARG A 18 -1.474 -10.054 -1.528 1.00 74.53 C ATOM 261 NE ARG A 18 -2.371 -11.148 -1.942 1.00 73.24 N ATOM 262 CZ ARG A 18 -3.063 -11.247 -3.085 1.00 14.13 C ATOM 263 NH1 ARG A 18 -3.030 -10.285 -3.996 1.00 34.12 N ATOM 264 NH2 ARG A 18 -3.780 -12.336 -3.345 1.00 14.44 N ATOM 0 H ARG A 18 0.018 -6.092 0.636 1.00 12.25 H new ATOM 0 HA ARG A 18 -2.670 -7.002 0.941 1.00 73.50 H new ATOM 0 HB2 ARG A 18 -0.860 -7.540 -0.813 1.00 45.03 H new ATOM 0 HB3 ARG A 18 -0.162 -8.608 0.388 1.00 45.03 H new ATOM 0 HG2 ARG A 18 -2.264 -9.920 0.483 1.00 11.13 H new ATOM 0 HG3 ARG A 18 -3.024 -8.822 -0.652 1.00 11.13 H new ATOM 0 HD2 ARG A 18 -1.296 -9.388 -2.372 1.00 74.53 H new ATOM 0 HD3 ARG A 18 -0.507 -10.464 -1.236 1.00 74.53 H new ATOM 0 HE ARG A 18 -2.477 -11.919 -1.282 1.00 73.24 H new ATOM 0 HH11 ARG A 18 -2.470 -9.448 -3.834 1.00 34.12 H new ATOM 0 HH12 ARG A 18 -3.565 -10.381 -4.859 1.00 34.12 H new ATOM 0 HH21 ARG A 18 -3.806 -13.102 -2.672 1.00 14.44 H new ATOM 0 HH22 ARG A 18 -4.305 -12.405 -4.217 1.00 14.44 H new ATOM 275 N ASP A 19 -0.483 -8.110 3.167 1.00 5.21 N ATOM 276 CA ASP A 19 -0.262 -8.718 4.483 1.00 13.11 C ATOM 277 C ASP A 19 -0.694 -7.824 5.657 1.00 41.02 C ATOM 278 O ASP A 19 -0.487 -8.149 6.831 1.00 24.51 O ATOM 279 CB ASP A 19 1.212 -9.128 4.628 1.00 4.43 C ATOM 280 CG ASP A 19 1.429 -10.031 5.845 1.00 62.10 C ATOM 281 OD1 ASP A 19 0.630 -10.976 6.044 1.00 62.10 O ATOM 282 OD2 ASP A 19 2.383 -9.761 6.615 1.00 20.41 O ATOM 0 H ASP A 19 0.394 -7.820 2.734 1.00 5.21 H new ATOM 0 HA ASP A 19 -0.900 -9.600 4.531 1.00 13.11 H new ATOM 0 HB2 ASP A 19 1.536 -9.648 3.726 1.00 4.43 H new ATOM 0 HB3 ASP A 19 1.831 -8.236 4.721 1.00 4.43 H new ATOM 286 N HIS A 20 -1.327 -6.691 5.368 1.00 13.05 N ATOM 287 CA HIS A 20 -2.121 -5.947 6.324 1.00 35.13 C ATOM 288 C HIS A 20 -3.600 -6.175 6.046 1.00 75.21 C ATOM 289 O HIS A 20 -4.367 -6.439 6.975 1.00 42.14 O ATOM 290 CB HIS A 20 -1.749 -4.460 6.261 1.00 61.52 C ATOM 291 CG HIS A 20 -0.329 -4.167 6.682 1.00 24.41 C ATOM 292 ND1 HIS A 20 0.401 -4.844 7.636 1.00 32.11 N ATOM 293 CD2 HIS A 20 0.464 -3.165 6.195 1.00 41.14 C ATOM 294 CE1 HIS A 20 1.604 -4.261 7.723 1.00 42.11 C ATOM 295 NE2 HIS A 20 1.675 -3.199 6.896 1.00 72.42 N ATOM 0 H HIS A 20 -1.298 -6.261 4.443 1.00 13.05 H new ATOM 0 HA HIS A 20 -1.914 -6.297 7.335 1.00 35.13 H new ATOM 0 HB2 HIS A 20 -1.897 -4.101 5.242 1.00 61.52 H new ATOM 0 HB3 HIS A 20 -2.430 -3.898 6.899 1.00 61.52 H new ATOM 0 HD2 HIS A 20 0.203 -2.471 5.410 1.00 41.14 H new ATOM 0 HE1 HIS A 20 2.405 -4.595 8.366 1.00 42.11 H new ATOM 0 HE2 HIS A 20 2.456 -2.550 6.800 1.00 72.42 H new ATOM 302 N PHE A 21 -4.032 -6.045 4.790 1.00 21.45 N ATOM 303 CA PHE A 21 -5.450 -5.912 4.505 1.00 12.24 C ATOM 304 C PHE A 21 -6.153 -7.247 4.244 1.00 13.32 C ATOM 305 O PHE A 21 -7.362 -7.328 4.468 1.00 61.24 O ATOM 306 CB PHE A 21 -5.655 -4.912 3.353 1.00 55.33 C ATOM 307 CG PHE A 21 -6.722 -3.857 3.597 1.00 31.12 C ATOM 308 CD1 PHE A 21 -7.839 -4.117 4.417 1.00 14.12 C ATOM 309 CD2 PHE A 21 -6.566 -2.576 3.038 1.00 22.32 C ATOM 310 CE1 PHE A 21 -8.772 -3.107 4.698 1.00 1.14 C ATOM 311 CE2 PHE A 21 -7.497 -1.566 3.326 1.00 24.32 C ATOM 312 CZ PHE A 21 -8.594 -1.829 4.155 1.00 44.21 C ATOM 0 H PHE A 21 -3.426 -6.030 3.970 1.00 21.45 H new ATOM 0 HA PHE A 21 -5.928 -5.522 5.404 1.00 12.24 H new ATOM 0 HB2 PHE A 21 -4.708 -4.410 3.156 1.00 55.33 H new ATOM 0 HB3 PHE A 21 -5.915 -5.468 2.452 1.00 55.33 H new ATOM 0 HD1 PHE A 21 -7.978 -5.104 4.833 1.00 14.12 H new ATOM 0 HD2 PHE A 21 -5.729 -2.369 2.387 1.00 22.32 H new ATOM 0 HE1 PHE A 21 -9.623 -3.315 5.330 1.00 1.14 H new ATOM 0 HE2 PHE A 21 -7.366 -0.580 2.905 1.00 24.32 H new ATOM 0 HZ PHE A 21 -9.304 -1.045 4.376 1.00 44.21 H new ATOM 321 N SER A 22 -5.462 -8.308 3.815 1.00 72.13 N ATOM 322 CA SER A 22 -6.132 -9.571 3.494 1.00 72.50 C ATOM 323 C SER A 22 -6.848 -10.156 4.718 1.00 54.33 C ATOM 324 O SER A 22 -7.824 -10.889 4.557 1.00 71.14 O ATOM 325 CB SER A 22 -5.147 -10.590 2.901 1.00 23.13 C ATOM 326 OG SER A 22 -5.768 -11.337 1.867 1.00 54.01 O ATOM 0 H SER A 22 -4.451 -8.318 3.683 1.00 72.13 H new ATOM 0 HA SER A 22 -6.887 -9.352 2.739 1.00 72.50 H new ATOM 0 HB2 SER A 22 -4.272 -10.073 2.509 1.00 23.13 H new ATOM 0 HB3 SER A 22 -4.796 -11.263 3.683 1.00 23.13 H new ATOM 0 HG SER A 22 -5.127 -11.980 1.498 1.00 54.01 H new ATOM 331 N ASP A 23 -6.432 -9.777 5.930 1.00 71.23 N ATOM 332 CA ASP A 23 -7.021 -10.272 7.169 1.00 15.13 C ATOM 333 C ASP A 23 -8.398 -9.665 7.442 1.00 1.35 C ATOM 334 O ASP A 23 -9.049 -10.042 8.417 1.00 72.43 O ATOM 335 CB ASP A 23 -6.080 -9.983 8.348 1.00 3.13 C ATOM 336 CG ASP A 23 -5.499 -11.284 8.885 1.00 12.22 C ATOM 337 OD1 ASP A 23 -4.608 -11.863 8.225 1.00 55.12 O ATOM 338 OD2 ASP A 23 -5.999 -11.761 9.931 1.00 55.00 O ATOM 0 H ASP A 23 -5.671 -9.113 6.076 1.00 71.23 H new ATOM 0 HA ASP A 23 -7.156 -11.348 7.057 1.00 15.13 H new ATOM 0 HB2 ASP A 23 -5.275 -9.321 8.027 1.00 3.13 H new ATOM 0 HB3 ASP A 23 -6.623 -9.465 9.138 1.00 3.13 H new ATOM 342 N MET A 24 -8.852 -8.701 6.637 1.00 52.21 N ATOM 343 CA MET A 24 -10.008 -7.861 6.932 1.00 35.12 C ATOM 344 C MET A 24 -10.986 -7.861 5.751 1.00 2.11 C ATOM 345 O MET A 24 -11.424 -6.799 5.301 1.00 13.02 O ATOM 346 CB MET A 24 -9.545 -6.449 7.353 1.00 73.13 C ATOM 347 CG MET A 24 -8.517 -6.469 8.496 1.00 55.44 C ATOM 348 SD MET A 24 -8.144 -4.858 9.242 1.00 40.32 S ATOM 349 CE MET A 24 -7.058 -4.160 7.972 1.00 3.44 C ATOM 0 H MET A 24 -8.414 -8.481 5.743 1.00 52.21 H new ATOM 0 HA MET A 24 -10.558 -8.271 7.779 1.00 35.12 H new ATOM 0 HB2 MET A 24 -9.111 -5.943 6.491 1.00 73.13 H new ATOM 0 HB3 MET A 24 -10.412 -5.866 7.662 1.00 73.13 H new ATOM 0 HG2 MET A 24 -8.882 -7.136 9.277 1.00 55.44 H new ATOM 0 HG3 MET A 24 -7.589 -6.898 8.119 1.00 55.44 H new ATOM 0 HE1 MET A 24 -6.331 -3.496 8.440 1.00 3.44 H new ATOM 0 HE2 MET A 24 -6.535 -4.966 7.457 1.00 3.44 H new ATOM 0 HE3 MET A 24 -7.654 -3.597 7.253 1.00 3.44 H new ATOM 357 N GLY A 25 -11.307 -9.032 5.199 1.00 14.01 N ATOM 358 CA GLY A 25 -12.251 -9.180 4.090 1.00 34.30 C ATOM 359 C GLY A 25 -11.529 -9.558 2.800 1.00 50.42 C ATOM 360 O GLY A 25 -10.469 -10.182 2.850 1.00 44.12 O ATOM 0 H GLY A 25 -10.912 -9.918 5.515 1.00 14.01 H new ATOM 0 HA2 GLY A 25 -12.988 -9.945 4.335 1.00 34.30 H new ATOM 0 HA3 GLY A 25 -12.796 -8.247 3.945 1.00 34.30 H new ATOM 364 N GLU A 26 -12.110 -9.231 1.641 1.00 1.24 N ATOM 365 CA GLU A 26 -11.570 -9.606 0.342 1.00 53.25 C ATOM 366 C GLU A 26 -11.604 -8.377 -0.571 1.00 52.33 C ATOM 367 O GLU A 26 -12.650 -7.759 -0.814 1.00 30.34 O ATOM 368 CB GLU A 26 -12.274 -10.858 -0.219 1.00 30.32 C ATOM 369 CG GLU A 26 -11.654 -12.132 0.382 1.00 24.11 C ATOM 370 CD GLU A 26 -12.368 -13.442 0.038 1.00 3.34 C ATOM 371 OE1 GLU A 26 -13.243 -13.861 0.834 1.00 10.41 O ATOM 372 OE2 GLU A 26 -11.962 -14.121 -0.930 1.00 74.44 O ATOM 0 H GLU A 26 -12.975 -8.694 1.584 1.00 1.24 H new ATOM 0 HA GLU A 26 -10.527 -9.911 0.425 1.00 53.25 H new ATOM 0 HB2 GLU A 26 -13.339 -10.819 0.012 1.00 30.32 H new ATOM 0 HB3 GLU A 26 -12.184 -10.879 -1.305 1.00 30.32 H new ATOM 0 HG2 GLU A 26 -10.620 -12.204 0.046 1.00 24.11 H new ATOM 0 HG3 GLU A 26 -11.630 -12.026 1.467 1.00 24.11 H new ATOM 377 N ILE A 27 -10.407 -7.968 -0.989 1.00 31.53 N ATOM 378 CA ILE A 27 -10.126 -6.832 -1.849 1.00 3.25 C ATOM 379 C ILE A 27 -10.595 -7.199 -3.258 1.00 23.34 C ATOM 380 O ILE A 27 -10.298 -8.297 -3.734 1.00 45.43 O ATOM 381 CB ILE A 27 -8.604 -6.526 -1.797 1.00 54.23 C ATOM 382 CG1 ILE A 27 -8.158 -5.993 -0.414 1.00 50.30 C ATOM 383 CG2 ILE A 27 -8.209 -5.494 -2.860 1.00 63.24 C ATOM 384 CD1 ILE A 27 -7.636 -7.091 0.522 1.00 41.21 C ATOM 0 H ILE A 27 -9.555 -8.458 -0.715 1.00 31.53 H new ATOM 0 HA ILE A 27 -10.649 -5.932 -1.527 1.00 3.25 H new ATOM 0 HB ILE A 27 -8.102 -7.474 -1.990 1.00 54.23 H new ATOM 0 HG12 ILE A 27 -7.378 -5.245 -0.555 1.00 50.30 H new ATOM 0 HG13 ILE A 27 -9.000 -5.490 0.062 1.00 50.30 H new ATOM 0 HG21 ILE A 27 -7.138 -5.300 -2.799 1.00 63.24 H new ATOM 0 HG22 ILE A 27 -8.452 -5.880 -3.850 1.00 63.24 H new ATOM 0 HG23 ILE A 27 -8.756 -4.567 -2.688 1.00 63.24 H new ATOM 0 HD11 ILE A 27 -7.341 -6.648 1.473 1.00 41.21 H new ATOM 0 HD12 ILE A 27 -8.421 -7.827 0.693 1.00 41.21 H new ATOM 0 HD13 ILE A 27 -6.774 -7.579 0.066 1.00 41.21 H new ATOM 395 N ALA A 28 -11.282 -6.288 -3.951 1.00 51.23 N ATOM 396 CA ALA A 28 -11.612 -6.470 -5.360 1.00 74.45 C ATOM 397 C ALA A 28 -10.382 -6.156 -6.209 1.00 32.21 C ATOM 398 O ALA A 28 -9.980 -6.971 -7.034 1.00 65.53 O ATOM 399 CB ALA A 28 -12.785 -5.575 -5.773 1.00 54.43 C ATOM 0 H ALA A 28 -11.621 -5.412 -3.553 1.00 51.23 H new ATOM 0 HA ALA A 28 -11.913 -7.505 -5.519 1.00 74.45 H new ATOM 0 HB1 ALA A 28 -13.009 -5.732 -6.828 1.00 54.43 H new ATOM 0 HB2 ALA A 28 -13.662 -5.825 -5.175 1.00 54.43 H new ATOM 0 HB3 ALA A 28 -12.521 -4.530 -5.610 1.00 54.43 H new ATOM 405 N THR A 29 -9.779 -4.985 -6.011 1.00 31.54 N ATOM 406 CA THR A 29 -8.676 -4.484 -6.812 1.00 11.04 C ATOM 407 C THR A 29 -7.681 -3.837 -5.866 1.00 61.22 C ATOM 408 O THR A 29 -7.954 -2.789 -5.272 1.00 33.23 O ATOM 409 CB THR A 29 -9.200 -3.465 -7.838 1.00 50.21 C ATOM 410 OG1 THR A 29 -10.301 -3.963 -8.575 1.00 51.32 O ATOM 411 CG2 THR A 29 -8.142 -2.985 -8.833 1.00 61.44 C ATOM 0 H THR A 29 -10.056 -4.345 -5.267 1.00 31.54 H new ATOM 0 HA THR A 29 -8.194 -5.291 -7.363 1.00 11.04 H new ATOM 0 HB THR A 29 -9.508 -2.616 -7.227 1.00 50.21 H new ATOM 0 HG1 THR A 29 -10.602 -3.283 -9.213 1.00 51.32 H new ATOM 0 HG21 THR A 29 -8.589 -2.269 -9.523 1.00 61.44 H new ATOM 0 HG22 THR A 29 -7.325 -2.507 -8.293 1.00 61.44 H new ATOM 0 HG23 THR A 29 -7.757 -3.837 -9.394 1.00 61.44 H new ATOM 419 N LEU A 30 -6.518 -4.468 -5.744 1.00 65.41 N ATOM 420 CA LEU A 30 -5.322 -3.823 -5.256 1.00 70.50 C ATOM 421 C LEU A 30 -4.479 -3.471 -6.477 1.00 51.10 C ATOM 422 O LEU A 30 -4.254 -4.321 -7.345 1.00 22.52 O ATOM 423 CB LEU A 30 -4.554 -4.776 -4.342 1.00 70.13 C ATOM 424 CG LEU A 30 -3.598 -3.956 -3.458 1.00 12.22 C ATOM 425 CD1 LEU A 30 -4.184 -3.824 -2.049 1.00 72.42 C ATOM 426 CD2 LEU A 30 -2.207 -4.564 -3.428 1.00 61.51 C ATOM 0 H LEU A 30 -6.386 -5.450 -5.985 1.00 65.41 H new ATOM 0 HA LEU A 30 -5.564 -2.929 -4.681 1.00 70.50 H new ATOM 0 HB2 LEU A 30 -5.247 -5.344 -3.722 1.00 70.13 H new ATOM 0 HB3 LEU A 30 -3.993 -5.498 -4.936 1.00 70.13 H new ATOM 0 HG LEU A 30 -3.495 -2.960 -3.888 1.00 12.22 H new ATOM 0 HD11 LEU A 30 -3.505 -3.243 -1.425 1.00 72.42 H new ATOM 0 HD12 LEU A 30 -5.149 -3.320 -2.102 1.00 72.42 H new ATOM 0 HD13 LEU A 30 -4.316 -4.815 -1.615 1.00 72.42 H new ATOM 0 HD21 LEU A 30 -1.559 -3.959 -2.794 1.00 61.51 H new ATOM 0 HD22 LEU A 30 -2.261 -5.577 -3.029 1.00 61.51 H new ATOM 0 HD23 LEU A 30 -1.801 -4.593 -4.439 1.00 61.51 H new ATOM 437 N TYR A 31 -4.053 -2.220 -6.575 1.00 54.30 N ATOM 438 CA TYR A 31 -3.080 -1.735 -7.539 1.00 63.32 C ATOM 439 C TYR A 31 -2.479 -0.470 -6.946 1.00 3.15 C ATOM 440 O TYR A 31 -2.830 -0.065 -5.829 1.00 52.43 O ATOM 441 CB TYR A 31 -3.738 -1.508 -8.916 1.00 13.31 C ATOM 442 CG TYR A 31 -4.505 -0.211 -9.137 1.00 12.32 C ATOM 443 CD1 TYR A 31 -5.209 0.430 -8.097 1.00 32.15 C ATOM 444 CD2 TYR A 31 -4.485 0.376 -10.416 1.00 64.31 C ATOM 445 CE1 TYR A 31 -5.854 1.655 -8.319 1.00 2.25 C ATOM 446 CE2 TYR A 31 -5.151 1.589 -10.654 1.00 51.02 C ATOM 447 CZ TYR A 31 -5.848 2.232 -9.610 1.00 4.33 C ATOM 448 OH TYR A 31 -6.473 3.415 -9.866 1.00 51.11 O ATOM 0 H TYR A 31 -4.392 -1.484 -5.956 1.00 54.30 H new ATOM 0 HA TYR A 31 -2.289 -2.463 -7.721 1.00 63.32 H new ATOM 0 HB2 TYR A 31 -2.956 -1.567 -9.673 1.00 13.31 H new ATOM 0 HB3 TYR A 31 -4.423 -2.336 -9.100 1.00 13.31 H new ATOM 0 HD1 TYR A 31 -5.252 -0.027 -7.119 1.00 32.15 H new ATOM 0 HD2 TYR A 31 -3.953 -0.110 -11.221 1.00 64.31 H new ATOM 0 HE1 TYR A 31 -6.355 2.157 -7.505 1.00 2.25 H new ATOM 0 HE2 TYR A 31 -5.129 2.031 -11.639 1.00 51.02 H new ATOM 0 HH TYR A 31 -6.708 3.851 -9.020 1.00 51.11 H new ATOM 457 N VAL A 32 -1.586 0.164 -7.683 1.00 63.34 N ATOM 458 CA VAL A 32 -0.830 1.298 -7.214 1.00 64.34 C ATOM 459 C VAL A 32 -1.096 2.421 -8.206 1.00 43.44 C ATOM 460 O VAL A 32 -1.171 2.209 -9.424 1.00 24.32 O ATOM 461 CB VAL A 32 0.654 0.900 -7.127 1.00 31.53 C ATOM 462 CG1 VAL A 32 1.430 1.856 -6.241 1.00 4.11 C ATOM 463 CG2 VAL A 32 0.896 -0.519 -6.585 1.00 34.41 C ATOM 0 H VAL A 32 -1.366 -0.104 -8.642 1.00 63.34 H new ATOM 0 HA VAL A 32 -1.117 1.631 -6.217 1.00 64.34 H new ATOM 0 HB VAL A 32 1.001 0.940 -8.160 1.00 31.53 H new ATOM 0 HG11 VAL A 32 2.475 1.548 -6.200 1.00 4.11 H new ATOM 0 HG12 VAL A 32 1.365 2.865 -6.649 1.00 4.11 H new ATOM 0 HG13 VAL A 32 1.009 1.844 -5.236 1.00 4.11 H new ATOM 0 HG21 VAL A 32 1.967 -0.720 -6.556 1.00 34.41 H new ATOM 0 HG22 VAL A 32 0.484 -0.599 -5.579 1.00 34.41 H new ATOM 0 HG23 VAL A 32 0.408 -1.245 -7.236 1.00 34.41 H new ATOM 473 N GLN A 33 -1.248 3.641 -7.698 1.00 32.55 N ATOM 474 CA GLN A 33 -1.372 4.815 -8.548 1.00 53.40 C ATOM 475 C GLN A 33 -0.046 5.573 -8.624 1.00 73.53 C ATOM 476 O GLN A 33 0.133 6.395 -9.523 1.00 53.20 O ATOM 477 CB GLN A 33 -2.581 5.660 -8.125 1.00 32.45 C ATOM 478 CG GLN A 33 -3.877 4.860 -8.371 1.00 63.30 C ATOM 479 CD GLN A 33 -5.180 5.633 -8.168 1.00 62.32 C ATOM 480 OE1 GLN A 33 -6.167 5.091 -7.684 1.00 43.03 O ATOM 481 NE2 GLN A 33 -5.269 6.880 -8.581 1.00 34.31 N ATOM 0 H GLN A 33 -1.288 3.840 -6.698 1.00 32.55 H new ATOM 0 HA GLN A 33 -1.580 4.512 -9.574 1.00 53.40 H new ATOM 0 HB2 GLN A 33 -2.501 5.928 -7.072 1.00 32.45 H new ATOM 0 HB3 GLN A 33 -2.603 6.592 -8.690 1.00 32.45 H new ATOM 0 HG2 GLN A 33 -3.858 4.477 -9.391 1.00 63.30 H new ATOM 0 HG3 GLN A 33 -3.881 3.996 -7.706 1.00 63.30 H new ATOM 0 HE21 GLN A 33 -4.455 7.343 -8.986 1.00 34.31 H new ATOM 0 HE22 GLN A 33 -6.152 7.384 -8.496 1.00 34.31 H new ATOM 488 N VAL A 34 0.904 5.246 -7.746 1.00 52.44 N ATOM 489 CA VAL A 34 2.167 5.947 -7.552 1.00 41.14 C ATOM 490 C VAL A 34 3.071 5.038 -6.714 1.00 43.31 C ATOM 491 O VAL A 34 2.671 4.567 -5.648 1.00 31.44 O ATOM 492 CB VAL A 34 1.993 7.327 -6.871 1.00 74.20 C ATOM 493 CG1 VAL A 34 1.866 8.490 -7.863 1.00 22.34 C ATOM 494 CG2 VAL A 34 0.787 7.384 -5.926 1.00 15.23 C ATOM 0 H VAL A 34 0.805 4.445 -7.122 1.00 52.44 H new ATOM 0 HA VAL A 34 2.610 6.156 -8.526 1.00 41.14 H new ATOM 0 HB VAL A 34 2.914 7.443 -6.299 1.00 74.20 H new ATOM 0 HG11 VAL A 34 1.747 9.425 -7.315 1.00 22.34 H new ATOM 0 HG12 VAL A 34 2.764 8.542 -8.479 1.00 22.34 H new ATOM 0 HG13 VAL A 34 0.997 8.331 -8.501 1.00 22.34 H new ATOM 0 HG21 VAL A 34 0.720 8.377 -5.481 1.00 15.23 H new ATOM 0 HG22 VAL A 34 -0.124 7.176 -6.486 1.00 15.23 H new ATOM 0 HG23 VAL A 34 0.907 6.640 -5.138 1.00 15.23 H new ATOM 504 N TYR A 35 4.257 4.731 -7.237 1.00 3.31 N ATOM 505 CA TYR A 35 5.242 3.854 -6.616 1.00 23.45 C ATOM 506 C TYR A 35 6.480 4.679 -6.313 1.00 41.30 C ATOM 507 O TYR A 35 6.766 5.637 -7.038 1.00 41.02 O ATOM 508 CB TYR A 35 5.568 2.705 -7.580 1.00 23.45 C ATOM 509 CG TYR A 35 6.851 1.947 -7.281 1.00 54.40 C ATOM 510 CD1 TYR A 35 6.900 1.053 -6.200 1.00 50.00 C ATOM 511 CD2 TYR A 35 8.003 2.151 -8.068 1.00 41.00 C ATOM 512 CE1 TYR A 35 8.080 0.342 -5.932 1.00 53.00 C ATOM 513 CE2 TYR A 35 9.175 1.411 -7.825 1.00 70.10 C ATOM 514 CZ TYR A 35 9.213 0.490 -6.753 1.00 43.24 C ATOM 515 OH TYR A 35 10.303 -0.291 -6.524 1.00 72.33 O ATOM 0 H TYR A 35 4.567 5.100 -8.136 1.00 3.31 H new ATOM 0 HA TYR A 35 4.860 3.424 -5.690 1.00 23.45 H new ATOM 0 HB2 TYR A 35 4.738 1.999 -7.570 1.00 23.45 H new ATOM 0 HB3 TYR A 35 5.631 3.108 -8.591 1.00 23.45 H new ATOM 0 HD1 TYR A 35 6.030 0.912 -5.575 1.00 50.00 H new ATOM 0 HD2 TYR A 35 7.986 2.881 -8.864 1.00 41.00 H new ATOM 0 HE1 TYR A 35 8.119 -0.327 -5.085 1.00 53.00 H new ATOM 0 HE2 TYR A 35 10.042 1.546 -8.455 1.00 70.10 H new ATOM 0 HH TYR A 35 11.004 -0.073 -7.173 1.00 72.33 H new ATOM 524 N GLU A 36 7.231 4.285 -5.286 1.00 21.14 N ATOM 525 CA GLU A 36 8.423 5.009 -4.875 1.00 53.01 C ATOM 526 C GLU A 36 9.676 4.251 -5.313 1.00 34.31 C ATOM 527 O GLU A 36 10.119 3.335 -4.630 1.00 64.20 O ATOM 528 CB GLU A 36 8.340 5.304 -3.367 1.00 11.24 C ATOM 529 CG GLU A 36 8.427 6.806 -3.056 1.00 64.23 C ATOM 530 CD GLU A 36 7.344 7.620 -3.756 1.00 64.14 C ATOM 531 OE1 GLU A 36 6.182 7.591 -3.298 1.00 14.41 O ATOM 532 OE2 GLU A 36 7.705 8.314 -4.734 1.00 52.20 O ATOM 0 H GLU A 36 7.029 3.460 -4.721 1.00 21.14 H new ATOM 0 HA GLU A 36 8.488 5.977 -5.371 1.00 53.01 H new ATOM 0 HB2 GLU A 36 7.404 4.908 -2.974 1.00 11.24 H new ATOM 0 HB3 GLU A 36 9.147 4.782 -2.853 1.00 11.24 H new ATOM 0 HG2 GLU A 36 8.347 6.954 -1.979 1.00 64.23 H new ATOM 0 HG3 GLU A 36 9.406 7.178 -3.357 1.00 64.23 H new ATOM 537 N SER A 37 10.283 4.639 -6.438 1.00 42.51 N ATOM 538 CA SER A 37 11.585 4.118 -6.866 1.00 71.31 C ATOM 539 C SER A 37 12.717 4.550 -5.918 1.00 75.14 C ATOM 540 O SER A 37 13.817 3.990 -5.962 1.00 74.41 O ATOM 541 CB SER A 37 11.878 4.598 -8.295 1.00 20.24 C ATOM 542 OG SER A 37 11.662 5.994 -8.389 1.00 24.23 O ATOM 0 H SER A 37 9.885 5.325 -7.079 1.00 42.51 H new ATOM 0 HA SER A 37 11.541 3.029 -6.840 1.00 71.31 H new ATOM 0 HB2 SER A 37 12.908 4.362 -8.563 1.00 20.24 H new ATOM 0 HB3 SER A 37 11.236 4.074 -9.003 1.00 20.24 H new ATOM 0 HG SER A 37 11.852 6.294 -9.302 1.00 24.23 H new ATOM 547 N SER A 38 12.474 5.541 -5.061 1.00 3.13 N ATOM 548 CA SER A 38 13.464 6.136 -4.175 1.00 4.25 C ATOM 549 C SER A 38 13.322 5.670 -2.724 1.00 21.12 C ATOM 550 O SER A 38 14.298 5.746 -1.973 1.00 71.43 O ATOM 551 CB SER A 38 13.296 7.653 -4.249 1.00 2.32 C ATOM 552 OG SER A 38 13.353 8.074 -5.602 1.00 33.11 O ATOM 0 H SER A 38 11.551 5.963 -4.964 1.00 3.13 H new ATOM 0 HA SER A 38 14.455 5.822 -4.502 1.00 4.25 H new ATOM 0 HB2 SER A 38 12.344 7.945 -3.807 1.00 2.32 H new ATOM 0 HB3 SER A 38 14.079 8.144 -3.672 1.00 2.32 H new ATOM 0 HG SER A 38 13.243 9.047 -5.647 1.00 33.11 H new ATOM 557 N LEU A 39 12.133 5.204 -2.328 1.00 62.44 N ATOM 558 CA LEU A 39 11.725 4.968 -0.945 1.00 54.30 C ATOM 559 C LEU A 39 10.961 3.650 -0.892 1.00 54.01 C ATOM 560 O LEU A 39 11.068 2.826 -1.798 1.00 51.32 O ATOM 561 CB LEU A 39 10.854 6.132 -0.413 1.00 41.11 C ATOM 562 CG LEU A 39 11.511 7.520 -0.457 1.00 63.53 C ATOM 563 CD1 LEU A 39 10.485 8.624 -0.184 1.00 31.52 C ATOM 564 CD2 LEU A 39 12.625 7.576 0.588 1.00 40.11 C ATOM 0 H LEU A 39 11.398 4.971 -2.996 1.00 62.44 H new ATOM 0 HA LEU A 39 12.607 4.913 -0.307 1.00 54.30 H new ATOM 0 HB2 LEU A 39 9.931 6.167 -0.992 1.00 41.11 H new ATOM 0 HB3 LEU A 39 10.575 5.913 0.618 1.00 41.11 H new ATOM 0 HG LEU A 39 11.923 7.683 -1.453 1.00 63.53 H new ATOM 0 HD11 LEU A 39 10.977 9.596 -0.221 1.00 31.52 H new ATOM 0 HD12 LEU A 39 9.700 8.586 -0.939 1.00 31.52 H new ATOM 0 HD13 LEU A 39 10.046 8.477 0.803 1.00 31.52 H new ATOM 0 HD21 LEU A 39 13.097 8.558 0.564 1.00 40.11 H new ATOM 0 HD22 LEU A 39 12.204 7.400 1.578 1.00 40.11 H new ATOM 0 HD23 LEU A 39 13.369 6.810 0.368 1.00 40.11 H new ATOM 575 N GLU A 40 10.188 3.437 0.169 1.00 14.42 N ATOM 576 CA GLU A 40 9.486 2.207 0.442 1.00 42.14 C ATOM 577 C GLU A 40 8.016 2.524 0.745 1.00 20.22 C ATOM 578 O GLU A 40 7.514 2.267 1.844 1.00 44.14 O ATOM 579 CB GLU A 40 10.194 1.442 1.552 1.00 4.42 C ATOM 580 CG GLU A 40 11.678 1.095 1.295 1.00 13.25 C ATOM 581 CD GLU A 40 12.665 2.217 1.632 1.00 51.12 C ATOM 582 OE1 GLU A 40 12.664 2.720 2.781 1.00 11.04 O ATOM 583 OE2 GLU A 40 13.522 2.550 0.783 1.00 32.41 O ATOM 0 H GLU A 40 10.034 4.149 0.883 1.00 14.42 H new ATOM 0 HA GLU A 40 9.494 1.550 -0.428 1.00 42.14 H new ATOM 0 HB2 GLU A 40 10.132 2.030 2.468 1.00 4.42 H new ATOM 0 HB3 GLU A 40 9.650 0.514 1.731 1.00 4.42 H new ATOM 0 HG2 GLU A 40 11.938 0.213 1.881 1.00 13.25 H new ATOM 0 HG3 GLU A 40 11.798 0.827 0.245 1.00 13.25 H new ATOM 588 N SER A 41 7.343 3.110 -0.249 1.00 61.52 N ATOM 589 CA SER A 41 6.021 3.707 -0.153 1.00 11.02 C ATOM 590 C SER A 41 5.099 3.155 -1.243 1.00 44.03 C ATOM 591 O SER A 41 5.540 2.923 -2.372 1.00 75.52 O ATOM 592 CB SER A 41 6.193 5.224 -0.317 1.00 51.12 C ATOM 593 OG SER A 41 6.399 5.859 0.922 1.00 54.04 O ATOM 0 H SER A 41 7.732 3.181 -1.189 1.00 61.52 H new ATOM 0 HA SER A 41 5.566 3.472 0.809 1.00 11.02 H new ATOM 0 HB2 SER A 41 7.038 5.426 -0.975 1.00 51.12 H new ATOM 0 HB3 SER A 41 5.308 5.641 -0.798 1.00 51.12 H new ATOM 0 HG SER A 41 6.506 6.823 0.782 1.00 54.04 H new ATOM 598 N LEU A 42 3.813 2.996 -0.918 1.00 1.01 N ATOM 599 CA LEU A 42 2.765 2.525 -1.818 1.00 35.52 C ATOM 600 C LEU A 42 1.556 3.419 -1.610 1.00 52.32 C ATOM 601 O LEU A 42 1.071 3.497 -0.479 1.00 40.30 O ATOM 602 CB LEU A 42 2.400 1.062 -1.523 1.00 44.44 C ATOM 603 CG LEU A 42 1.582 0.395 -2.654 1.00 0.24 C ATOM 604 CD1 LEU A 42 1.719 -1.126 -2.636 1.00 12.14 C ATOM 605 CD2 LEU A 42 0.077 0.710 -2.614 1.00 73.11 C ATOM 0 H LEU A 42 3.463 3.201 0.018 1.00 1.01 H new ATOM 0 HA LEU A 42 3.110 2.569 -2.851 1.00 35.52 H new ATOM 0 HB2 LEU A 42 3.315 0.492 -1.361 1.00 44.44 H new ATOM 0 HB3 LEU A 42 1.829 1.017 -0.596 1.00 44.44 H new ATOM 0 HG LEU A 42 2.008 0.820 -3.563 1.00 0.24 H new ATOM 0 HD11 LEU A 42 1.129 -1.554 -3.446 1.00 12.14 H new ATOM 0 HD12 LEU A 42 2.766 -1.399 -2.767 1.00 12.14 H new ATOM 0 HD13 LEU A 42 1.360 -1.512 -1.682 1.00 12.14 H new ATOM 0 HD21 LEU A 42 -0.423 0.204 -3.440 1.00 73.11 H new ATOM 0 HD22 LEU A 42 -0.342 0.363 -1.669 1.00 73.11 H new ATOM 0 HD23 LEU A 42 -0.072 1.786 -2.704 1.00 73.11 H new ATOM 616 N VAL A 43 1.058 4.071 -2.664 1.00 0.22 N ATOM 617 CA VAL A 43 -0.186 4.833 -2.578 1.00 2.43 C ATOM 618 C VAL A 43 -1.103 4.473 -3.760 1.00 22.15 C ATOM 619 O VAL A 43 -0.643 4.054 -4.831 1.00 11.04 O ATOM 620 CB VAL A 43 0.138 6.341 -2.443 1.00 15.32 C ATOM 621 CG1 VAL A 43 -1.150 7.155 -2.281 1.00 60.21 C ATOM 622 CG2 VAL A 43 1.105 6.651 -1.291 1.00 12.33 C ATOM 0 H VAL A 43 1.498 4.085 -3.584 1.00 0.22 H new ATOM 0 HA VAL A 43 -0.748 4.568 -1.683 1.00 2.43 H new ATOM 0 HB VAL A 43 0.642 6.630 -3.365 1.00 15.32 H new ATOM 0 HG11 VAL A 43 -0.903 8.212 -2.188 1.00 60.21 H new ATOM 0 HG12 VAL A 43 -1.786 7.007 -3.154 1.00 60.21 H new ATOM 0 HG13 VAL A 43 -1.679 6.826 -1.386 1.00 60.21 H new ATOM 0 HG21 VAL A 43 1.291 7.724 -1.251 1.00 12.33 H new ATOM 0 HG22 VAL A 43 0.666 6.323 -0.349 1.00 12.33 H new ATOM 0 HG23 VAL A 43 2.046 6.126 -1.454 1.00 12.33 H new ATOM 632 N GLY A 44 -2.419 4.630 -3.576 1.00 41.31 N ATOM 633 CA GLY A 44 -3.405 4.440 -4.635 1.00 2.02 C ATOM 634 C GLY A 44 -4.812 4.093 -4.161 1.00 13.34 C ATOM 635 O GLY A 44 -5.648 3.776 -5.007 1.00 42.43 O ATOM 0 H GLY A 44 -2.828 4.894 -2.680 1.00 41.31 H new ATOM 0 HA2 GLY A 44 -3.455 5.352 -5.230 1.00 2.02 H new ATOM 0 HA3 GLY A 44 -3.056 3.646 -5.296 1.00 2.02 H new ATOM 639 N GLY A 45 -5.105 4.104 -2.857 1.00 2.15 N ATOM 640 CA GLY A 45 -6.325 3.523 -2.328 1.00 73.21 C ATOM 641 C GLY A 45 -6.519 2.046 -2.679 1.00 62.24 C ATOM 642 O GLY A 45 -5.631 1.388 -3.232 1.00 32.44 O ATOM 0 H GLY A 45 -4.500 4.517 -2.147 1.00 2.15 H new ATOM 0 HA2 GLY A 45 -6.325 3.630 -1.243 1.00 73.21 H new ATOM 0 HA3 GLY A 45 -7.177 4.089 -2.704 1.00 73.21 H new ATOM 646 N VAL A 46 -7.671 1.495 -2.298 1.00 43.30 N ATOM 647 CA VAL A 46 -8.020 0.100 -2.527 1.00 53.01 C ATOM 648 C VAL A 46 -9.515 -0.030 -2.751 1.00 51.32 C ATOM 649 O VAL A 46 -10.291 0.591 -2.032 1.00 12.12 O ATOM 650 CB VAL A 46 -7.518 -0.767 -1.348 1.00 55.34 C ATOM 651 CG1 VAL A 46 -8.046 -0.311 0.022 1.00 22.34 C ATOM 652 CG2 VAL A 46 -7.826 -2.256 -1.536 1.00 15.33 C ATOM 0 H VAL A 46 -8.399 2.019 -1.813 1.00 43.30 H new ATOM 0 HA VAL A 46 -7.528 -0.265 -3.429 1.00 53.01 H new ATOM 0 HB VAL A 46 -6.437 -0.624 -1.356 1.00 55.34 H new ATOM 0 HG11 VAL A 46 -7.652 -0.965 0.800 1.00 22.34 H new ATOM 0 HG12 VAL A 46 -7.726 0.713 0.213 1.00 22.34 H new ATOM 0 HG13 VAL A 46 -9.135 -0.357 0.026 1.00 22.34 H new ATOM 0 HG21 VAL A 46 -7.451 -2.816 -0.679 1.00 15.33 H new ATOM 0 HG22 VAL A 46 -8.904 -2.397 -1.619 1.00 15.33 H new ATOM 0 HG23 VAL A 46 -7.342 -2.616 -2.444 1.00 15.33 H new ATOM 662 N ILE A 47 -9.914 -0.848 -3.725 1.00 55.20 N ATOM 663 CA ILE A 47 -11.306 -1.093 -4.075 1.00 70.31 C ATOM 664 C ILE A 47 -11.637 -2.508 -3.595 1.00 72.12 C ATOM 665 O ILE A 47 -10.833 -3.434 -3.723 1.00 30.42 O ATOM 666 CB ILE A 47 -11.541 -0.887 -5.592 1.00 42.03 C ATOM 667 CG1 ILE A 47 -10.928 0.436 -6.130 1.00 30.53 C ATOM 668 CG2 ILE A 47 -13.049 -0.899 -5.895 1.00 32.31 C ATOM 669 CD1 ILE A 47 -9.559 0.243 -6.797 1.00 74.20 C ATOM 0 H ILE A 47 -9.258 -1.370 -4.305 1.00 55.20 H new ATOM 0 HA ILE A 47 -11.976 -0.383 -3.590 1.00 70.31 H new ATOM 0 HB ILE A 47 -11.037 -1.711 -6.098 1.00 42.03 H new ATOM 0 HG12 ILE A 47 -11.616 0.881 -6.849 1.00 30.53 H new ATOM 0 HG13 ILE A 47 -10.827 1.143 -5.306 1.00 30.53 H new ATOM 0 HG21 ILE A 47 -13.207 -0.754 -6.964 1.00 32.31 H new ATOM 0 HG22 ILE A 47 -13.473 -1.856 -5.593 1.00 32.31 H new ATOM 0 HG23 ILE A 47 -13.537 -0.095 -5.344 1.00 32.31 H new ATOM 0 HD11 ILE A 47 -9.188 1.205 -7.150 1.00 74.20 H new ATOM 0 HD12 ILE A 47 -8.858 -0.174 -6.074 1.00 74.20 H new ATOM 0 HD13 ILE A 47 -9.658 -0.440 -7.641 1.00 74.20 H new ATOM 680 N PHE A 48 -12.823 -2.684 -3.025 1.00 3.14 N ATOM 681 CA PHE A 48 -13.234 -3.859 -2.266 1.00 10.02 C ATOM 682 C PHE A 48 -14.456 -4.486 -2.906 1.00 11.00 C ATOM 683 O PHE A 48 -15.210 -3.808 -3.604 1.00 4.04 O ATOM 684 CB PHE A 48 -13.555 -3.418 -0.842 1.00 13.41 C ATOM 685 CG PHE A 48 -12.452 -3.751 0.125 1.00 21.54 C ATOM 686 CD1 PHE A 48 -11.270 -2.987 0.174 1.00 75.33 C ATOM 687 CD2 PHE A 48 -12.621 -4.848 0.981 1.00 3.04 C ATOM 688 CE1 PHE A 48 -10.281 -3.297 1.121 1.00 61.13 C ATOM 689 CE2 PHE A 48 -11.651 -5.140 1.944 1.00 2.34 C ATOM 690 CZ PHE A 48 -10.485 -4.361 2.013 1.00 0.15 C ATOM 0 H PHE A 48 -13.558 -1.979 -3.082 1.00 3.14 H new ATOM 0 HA PHE A 48 -12.435 -4.600 -2.256 1.00 10.02 H new ATOM 0 HB2 PHE A 48 -13.733 -2.343 -0.829 1.00 13.41 H new ATOM 0 HB3 PHE A 48 -14.478 -3.898 -0.515 1.00 13.41 H new ATOM 0 HD1 PHE A 48 -11.125 -2.167 -0.513 1.00 75.33 H new ATOM 0 HD2 PHE A 48 -13.501 -5.468 0.896 1.00 3.04 H new ATOM 0 HE1 PHE A 48 -9.369 -2.720 1.163 1.00 61.13 H new ATOM 0 HE2 PHE A 48 -11.798 -5.960 2.631 1.00 2.34 H new ATOM 0 HZ PHE A 48 -9.737 -4.583 2.760 1.00 0.15 H new ATOM 699 N GLU A 49 -14.684 -5.763 -2.615 1.00 14.40 N ATOM 700 CA GLU A 49 -15.805 -6.504 -3.180 1.00 1.33 C ATOM 701 C GLU A 49 -17.131 -5.940 -2.642 1.00 42.34 C ATOM 702 O GLU A 49 -18.060 -5.690 -3.411 1.00 44.11 O ATOM 703 CB GLU A 49 -15.620 -7.977 -2.853 1.00 73.35 C ATOM 704 CG GLU A 49 -14.515 -8.624 -3.708 1.00 74.35 C ATOM 705 CD GLU A 49 -14.226 -10.080 -3.330 1.00 50.02 C ATOM 706 OE1 GLU A 49 -14.676 -10.537 -2.261 1.00 1.13 O ATOM 707 OE2 GLU A 49 -13.552 -10.771 -4.135 1.00 32.33 O ATOM 0 H GLU A 49 -14.099 -6.311 -1.984 1.00 14.40 H new ATOM 0 HA GLU A 49 -15.838 -6.397 -4.264 1.00 1.33 H new ATOM 0 HB2 GLU A 49 -15.372 -8.085 -1.797 1.00 73.35 H new ATOM 0 HB3 GLU A 49 -16.560 -8.505 -3.015 1.00 73.35 H new ATOM 0 HG2 GLU A 49 -14.806 -8.580 -4.758 1.00 74.35 H new ATOM 0 HG3 GLU A 49 -13.599 -8.042 -3.606 1.00 74.35 H new ATOM 712 N ASP A 50 -17.194 -5.660 -1.335 1.00 53.05 N ATOM 713 CA ASP A 50 -18.405 -5.196 -0.641 1.00 54.45 C ATOM 714 C ASP A 50 -18.476 -3.667 -0.553 1.00 51.01 C ATOM 715 O ASP A 50 -19.157 -3.107 0.303 1.00 23.40 O ATOM 716 CB ASP A 50 -18.487 -5.812 0.756 1.00 34.32 C ATOM 717 CG ASP A 50 -19.892 -5.700 1.370 1.00 53.34 C ATOM 718 OD1 ASP A 50 -20.902 -5.788 0.626 1.00 32.52 O ATOM 719 OD2 ASP A 50 -19.966 -5.658 2.620 1.00 41.22 O ATOM 0 H ASP A 50 -16.389 -5.751 -0.716 1.00 53.05 H new ATOM 0 HA ASP A 50 -19.260 -5.526 -1.231 1.00 54.45 H new ATOM 0 HB2 ASP A 50 -18.200 -6.862 0.703 1.00 34.32 H new ATOM 0 HB3 ASP A 50 -17.768 -5.318 1.410 1.00 34.32 H new ATOM 723 N GLY A 51 -17.723 -2.967 -1.403 1.00 4.12 N ATOM 724 CA GLY A 51 -17.751 -1.516 -1.479 1.00 20.44 C ATOM 725 C GLY A 51 -17.155 -0.883 -0.227 1.00 11.21 C ATOM 726 O GLY A 51 -17.878 -0.421 0.657 1.00 12.42 O ATOM 0 H GLY A 51 -17.074 -3.400 -2.060 1.00 4.12 H new ATOM 0 HA2 GLY A 51 -17.195 -1.185 -2.356 1.00 20.44 H new ATOM 0 HA3 GLY A 51 -18.779 -1.176 -1.606 1.00 20.44 H new ATOM 730 N ARG A 52 -15.821 -0.886 -0.152 1.00 64.42 N ATOM 731 CA ARG A 52 -15.040 -0.263 0.916 1.00 40.44 C ATOM 732 C ARG A 52 -13.830 0.419 0.276 1.00 3.30 C ATOM 733 O ARG A 52 -12.732 -0.141 0.293 1.00 33.45 O ATOM 734 CB ARG A 52 -14.620 -1.293 1.984 1.00 35.41 C ATOM 735 CG ARG A 52 -15.781 -2.064 2.611 1.00 14.11 C ATOM 736 CD ARG A 52 -15.305 -2.880 3.821 1.00 3.30 C ATOM 737 NE ARG A 52 -16.226 -3.984 4.146 1.00 40.34 N ATOM 738 CZ ARG A 52 -16.127 -5.255 3.732 1.00 51.41 C ATOM 739 NH1 ARG A 52 -15.085 -5.650 3.004 1.00 34.10 N ATOM 740 NH2 ARG A 52 -17.081 -6.124 4.033 1.00 21.20 N ATOM 0 H ARG A 52 -15.238 -1.337 -0.857 1.00 64.42 H new ATOM 0 HA ARG A 52 -15.646 0.478 1.438 1.00 40.44 H new ATOM 0 HB2 ARG A 52 -13.929 -2.005 1.532 1.00 35.41 H new ATOM 0 HB3 ARG A 52 -14.074 -0.777 2.774 1.00 35.41 H new ATOM 0 HG2 ARG A 52 -16.560 -1.368 2.920 1.00 14.11 H new ATOM 0 HG3 ARG A 52 -16.224 -2.729 1.870 1.00 14.11 H new ATOM 0 HD2 ARG A 52 -14.314 -3.284 3.617 1.00 3.30 H new ATOM 0 HD3 ARG A 52 -15.209 -2.223 4.685 1.00 3.30 H new ATOM 0 HE ARG A 52 -17.019 -3.758 4.747 1.00 40.34 H new ATOM 0 HH11 ARG A 52 -14.354 -4.983 2.757 1.00 34.10 H new ATOM 0 HH12 ARG A 52 -15.018 -6.619 2.693 1.00 34.10 H new ATOM 0 HH21 ARG A 52 -17.889 -5.825 4.579 1.00 21.20 H new ATOM 0 HH22 ARG A 52 -17.007 -7.092 3.719 1.00 21.20 H new ATOM 751 N HIS A 53 -14.028 1.574 -0.356 1.00 20.50 N ATOM 752 CA HIS A 53 -12.992 2.287 -1.102 1.00 33.42 C ATOM 753 C HIS A 53 -12.339 3.325 -0.193 1.00 43.23 C ATOM 754 O HIS A 53 -12.989 4.296 0.213 1.00 13.31 O ATOM 755 CB HIS A 53 -13.581 2.906 -2.373 1.00 32.45 C ATOM 756 CG HIS A 53 -12.627 3.567 -3.341 1.00 42.32 C ATOM 757 ND1 HIS A 53 -13.026 4.498 -4.273 1.00 21.44 N ATOM 758 CD2 HIS A 53 -11.287 3.333 -3.540 1.00 74.53 C ATOM 759 CE1 HIS A 53 -11.952 4.840 -5.001 1.00 11.21 C ATOM 760 NE2 HIS A 53 -10.860 4.189 -4.560 1.00 54.14 N ATOM 0 H HIS A 53 -14.930 2.050 -0.364 1.00 20.50 H new ATOM 0 HA HIS A 53 -12.217 1.592 -1.423 1.00 33.42 H new ATOM 0 HB2 HIS A 53 -14.115 2.123 -2.911 1.00 32.45 H new ATOM 0 HB3 HIS A 53 -14.321 3.648 -2.073 1.00 32.45 H new ATOM 0 HD2 HIS A 53 -10.676 2.619 -3.007 1.00 74.53 H new ATOM 0 HE1 HIS A 53 -11.962 5.539 -5.824 1.00 11.21 H new ATOM 0 HE2 HIS A 53 -9.906 4.299 -4.903 1.00 54.14 H new ATOM 767 N TYR A 54 -11.061 3.113 0.128 1.00 41.30 N ATOM 768 CA TYR A 54 -10.311 3.937 1.078 1.00 24.14 C ATOM 769 C TYR A 54 -8.909 4.219 0.532 1.00 55.01 C ATOM 770 O TYR A 54 -8.339 3.376 -0.163 1.00 55.40 O ATOM 771 CB TYR A 54 -10.199 3.212 2.430 1.00 73.13 C ATOM 772 CG TYR A 54 -11.471 3.098 3.258 1.00 52.30 C ATOM 773 CD1 TYR A 54 -12.409 2.093 2.976 1.00 11.25 C ATOM 774 CD2 TYR A 54 -11.700 3.954 4.351 1.00 53.13 C ATOM 775 CE1 TYR A 54 -13.570 1.953 3.757 1.00 3.42 C ATOM 776 CE2 TYR A 54 -12.841 3.807 5.156 1.00 11.12 C ATOM 777 CZ TYR A 54 -13.787 2.806 4.857 1.00 13.00 C ATOM 778 OH TYR A 54 -14.922 2.697 5.594 1.00 35.32 O ATOM 0 H TYR A 54 -10.510 2.353 -0.271 1.00 41.30 H new ATOM 0 HA TYR A 54 -10.840 4.880 1.218 1.00 24.14 H new ATOM 0 HB2 TYR A 54 -9.823 2.206 2.245 1.00 73.13 H new ATOM 0 HB3 TYR A 54 -9.449 3.727 3.030 1.00 73.13 H new ATOM 0 HD1 TYR A 54 -12.237 1.419 2.150 1.00 11.25 H new ATOM 0 HD2 TYR A 54 -10.988 4.735 4.574 1.00 53.13 H new ATOM 0 HE1 TYR A 54 -14.296 1.191 3.513 1.00 3.42 H new ATOM 0 HE2 TYR A 54 -12.993 4.460 6.003 1.00 11.12 H new ATOM 0 HH TYR A 54 -15.236 3.591 5.845 1.00 35.32 H new ATOM 787 N THR A 55 -8.328 5.367 0.882 1.00 12.15 N ATOM 788 CA THR A 55 -7.088 5.931 0.341 1.00 21.35 C ATOM 789 C THR A 55 -5.857 5.483 1.151 1.00 14.23 C ATOM 790 O THR A 55 -5.177 6.294 1.784 1.00 73.30 O ATOM 791 CB THR A 55 -7.253 7.465 0.309 1.00 63.21 C ATOM 792 OG1 THR A 55 -7.767 7.938 1.542 1.00 13.03 O ATOM 793 CG2 THR A 55 -8.213 7.939 -0.785 1.00 22.15 C ATOM 0 H THR A 55 -8.737 5.968 1.598 1.00 12.15 H new ATOM 0 HA THR A 55 -6.910 5.563 -0.670 1.00 21.35 H new ATOM 0 HB THR A 55 -6.257 7.861 0.110 1.00 63.21 H new ATOM 0 HG1 THR A 55 -7.864 8.912 1.504 1.00 13.03 H new ATOM 0 HG21 THR A 55 -8.288 9.026 -0.757 1.00 22.15 H new ATOM 0 HG22 THR A 55 -7.838 7.626 -1.759 1.00 22.15 H new ATOM 0 HG23 THR A 55 -9.198 7.503 -0.618 1.00 22.15 H new ATOM 801 N PHE A 56 -5.564 4.179 1.135 1.00 22.54 N ATOM 802 CA PHE A 56 -4.334 3.602 1.685 1.00 20.31 C ATOM 803 C PHE A 56 -3.095 4.343 1.161 1.00 15.13 C ATOM 804 O PHE A 56 -2.883 4.437 -0.055 1.00 4.44 O ATOM 805 CB PHE A 56 -4.259 2.096 1.355 1.00 41.23 C ATOM 806 CG PHE A 56 -4.275 1.134 2.530 1.00 61.43 C ATOM 807 CD1 PHE A 56 -5.234 1.252 3.553 1.00 13.21 C ATOM 808 CD2 PHE A 56 -3.367 0.058 2.556 1.00 74.40 C ATOM 809 CE1 PHE A 56 -5.263 0.316 4.602 1.00 21.14 C ATOM 810 CE2 PHE A 56 -3.416 -0.897 3.590 1.00 43.20 C ATOM 811 CZ PHE A 56 -4.362 -0.762 4.620 1.00 52.23 C ATOM 0 H PHE A 56 -6.188 3.481 0.731 1.00 22.54 H new ATOM 0 HA PHE A 56 -4.353 3.718 2.769 1.00 20.31 H new ATOM 0 HB2 PHE A 56 -5.097 1.849 0.703 1.00 41.23 H new ATOM 0 HB3 PHE A 56 -3.348 1.919 0.784 1.00 41.23 H new ATOM 0 HD1 PHE A 56 -5.948 2.062 3.532 1.00 13.21 H new ATOM 0 HD2 PHE A 56 -2.626 -0.036 1.776 1.00 74.40 H new ATOM 0 HE1 PHE A 56 -5.983 0.426 5.399 1.00 21.14 H new ATOM 0 HE2 PHE A 56 -2.729 -1.730 3.591 1.00 43.20 H new ATOM 0 HZ PHE A 56 -4.396 -1.484 5.422 1.00 52.23 H new ATOM 820 N VAL A 57 -2.277 4.821 2.099 1.00 32.35 N ATOM 821 CA VAL A 57 -0.960 5.403 1.906 1.00 11.24 C ATOM 822 C VAL A 57 -0.039 4.680 2.878 1.00 35.52 C ATOM 823 O VAL A 57 -0.273 4.767 4.085 1.00 34.12 O ATOM 824 CB VAL A 57 -1.002 6.915 2.225 1.00 54.24 C ATOM 825 CG1 VAL A 57 0.382 7.561 2.392 1.00 22.51 C ATOM 826 CG2 VAL A 57 -1.762 7.723 1.169 1.00 52.13 C ATOM 0 H VAL A 57 -2.543 4.808 3.084 1.00 32.35 H new ATOM 0 HA VAL A 57 -0.615 5.295 0.878 1.00 11.24 H new ATOM 0 HB VAL A 57 -1.526 6.951 3.180 1.00 54.24 H new ATOM 0 HG11 VAL A 57 0.264 8.622 2.614 1.00 22.51 H new ATOM 0 HG12 VAL A 57 0.914 7.076 3.211 1.00 22.51 H new ATOM 0 HG13 VAL A 57 0.952 7.444 1.470 1.00 22.51 H new ATOM 0 HG21 VAL A 57 -1.759 8.777 1.446 1.00 52.13 H new ATOM 0 HG22 VAL A 57 -1.279 7.601 0.200 1.00 52.13 H new ATOM 0 HG23 VAL A 57 -2.790 7.367 1.109 1.00 52.13 H new ATOM 836 N TYR A 58 0.979 3.974 2.380 1.00 32.52 N ATOM 837 CA TYR A 58 2.108 3.557 3.202 1.00 21.25 C ATOM 838 C TYR A 58 3.318 4.460 2.946 1.00 21.42 C ATOM 839 O TYR A 58 3.690 4.691 1.789 1.00 55.02 O ATOM 840 CB TYR A 58 2.448 2.101 2.877 1.00 53.04 C ATOM 841 CG TYR A 58 3.451 1.477 3.823 1.00 1.25 C ATOM 842 CD1 TYR A 58 3.140 1.365 5.190 1.00 24.45 C ATOM 843 CD2 TYR A 58 4.678 0.981 3.344 1.00 11.05 C ATOM 844 CE1 TYR A 58 4.013 0.694 6.062 1.00 31.14 C ATOM 845 CE2 TYR A 58 5.536 0.277 4.205 1.00 41.10 C ATOM 846 CZ TYR A 58 5.200 0.112 5.566 1.00 13.42 C ATOM 847 OH TYR A 58 5.990 -0.644 6.375 1.00 63.44 O ATOM 0 H TYR A 58 1.041 3.680 1.405 1.00 32.52 H new ATOM 0 HA TYR A 58 1.843 3.642 4.256 1.00 21.25 H new ATOM 0 HB2 TYR A 58 1.531 1.512 2.896 1.00 53.04 H new ATOM 0 HB3 TYR A 58 2.840 2.048 1.861 1.00 53.04 H new ATOM 0 HD1 TYR A 58 2.226 1.797 5.571 1.00 24.45 H new ATOM 0 HD2 TYR A 58 4.960 1.142 2.314 1.00 11.05 H new ATOM 0 HE1 TYR A 58 3.776 0.623 7.113 1.00 31.14 H new ATOM 0 HE2 TYR A 58 6.457 -0.140 3.824 1.00 41.10 H new ATOM 0 HH TYR A 58 6.689 -0.081 6.769 1.00 63.44 H new ATOM 856 N GLU A 59 3.986 4.926 4.003 1.00 62.33 N ATOM 857 CA GLU A 59 5.344 5.458 3.934 1.00 1.41 C ATOM 858 C GLU A 59 6.081 5.134 5.230 1.00 54.14 C ATOM 859 O GLU A 59 5.499 5.307 6.293 1.00 2.43 O ATOM 860 CB GLU A 59 5.355 6.972 3.629 1.00 32.54 C ATOM 861 CG GLU A 59 4.705 7.874 4.694 1.00 53.41 C ATOM 862 CD GLU A 59 4.998 9.341 4.408 1.00 41.23 C ATOM 863 OE1 GLU A 59 6.094 9.819 4.783 1.00 53.21 O ATOM 864 OE2 GLU A 59 4.160 10.046 3.791 1.00 63.23 O ATOM 0 H GLU A 59 3.591 4.944 4.943 1.00 62.33 H new ATOM 0 HA GLU A 59 5.866 4.980 3.105 1.00 1.41 H new ATOM 0 HB2 GLU A 59 6.389 7.289 3.494 1.00 32.54 H new ATOM 0 HB3 GLU A 59 4.844 7.136 2.680 1.00 32.54 H new ATOM 0 HG2 GLU A 59 3.628 7.709 4.709 1.00 53.41 H new ATOM 0 HG3 GLU A 59 5.082 7.609 5.682 1.00 53.41 H new ATOM 869 N ASN A 60 7.342 4.690 5.128 1.00 12.45 N ATOM 870 CA ASN A 60 8.216 4.149 6.175 1.00 54.04 C ATOM 871 C ASN A 60 7.552 3.122 7.095 1.00 71.54 C ATOM 872 O ASN A 60 7.917 1.946 7.045 1.00 31.53 O ATOM 873 CB ASN A 60 8.893 5.254 6.992 1.00 4.04 C ATOM 874 CG ASN A 60 10.066 4.668 7.762 1.00 63.14 C ATOM 875 OD1 ASN A 60 11.067 4.252 7.182 1.00 33.11 O ATOM 876 ND2 ASN A 60 9.979 4.591 9.074 1.00 75.53 N ATOM 0 H ASN A 60 7.818 4.702 4.226 1.00 12.45 H new ATOM 0 HA ASN A 60 8.983 3.602 5.626 1.00 54.04 H new ATOM 0 HB2 ASN A 60 9.238 6.050 6.332 1.00 4.04 H new ATOM 0 HB3 ASN A 60 8.178 5.701 7.682 1.00 4.04 H new ATOM 0 HD21 ASN A 60 10.744 4.185 9.613 1.00 75.53 H new ATOM 0 HD22 ASN A 60 9.147 4.937 9.551 1.00 75.53 H new ATOM 882 N GLU A 61 6.630 3.574 7.935 1.00 73.13 N ATOM 883 CA GLU A 61 5.920 2.866 8.985 1.00 14.12 C ATOM 884 C GLU A 61 4.501 3.428 9.200 1.00 13.44 C ATOM 885 O GLU A 61 3.670 2.777 9.844 1.00 55.12 O ATOM 886 CB GLU A 61 6.748 2.959 10.274 1.00 72.31 C ATOM 887 CG GLU A 61 6.866 4.405 10.777 1.00 14.41 C ATOM 888 CD GLU A 61 7.839 4.529 11.944 1.00 1.13 C ATOM 889 OE1 GLU A 61 7.613 3.940 13.032 1.00 73.32 O ATOM 890 OE2 GLU A 61 8.881 5.187 11.773 1.00 33.41 O ATOM 0 H GLU A 61 6.332 4.549 7.890 1.00 73.13 H new ATOM 0 HA GLU A 61 5.797 1.823 8.692 1.00 14.12 H new ATOM 0 HB2 GLU A 61 6.288 2.343 11.046 1.00 72.31 H new ATOM 0 HB3 GLU A 61 7.744 2.555 10.095 1.00 72.31 H new ATOM 0 HG2 GLU A 61 7.197 5.047 9.960 1.00 14.41 H new ATOM 0 HG3 GLU A 61 5.883 4.762 11.085 1.00 14.41 H new ATOM 895 N ASP A 62 4.203 4.627 8.681 1.00 0.42 N ATOM 896 CA ASP A 62 2.885 5.239 8.716 1.00 71.41 C ATOM 897 C ASP A 62 2.022 4.491 7.709 1.00 13.35 C ATOM 898 O ASP A 62 2.369 4.389 6.529 1.00 53.41 O ATOM 899 CB ASP A 62 2.917 6.729 8.349 1.00 55.10 C ATOM 900 CG ASP A 62 3.281 7.639 9.515 1.00 73.50 C ATOM 901 OD1 ASP A 62 2.453 7.809 10.440 1.00 60.14 O ATOM 902 OD2 ASP A 62 4.388 8.226 9.499 1.00 11.45 O ATOM 0 H ASP A 62 4.899 5.208 8.213 1.00 0.42 H new ATOM 0 HA ASP A 62 2.489 5.175 9.730 1.00 71.41 H new ATOM 0 HB2 ASP A 62 3.636 6.880 7.543 1.00 55.10 H new ATOM 0 HB3 ASP A 62 1.940 7.020 7.964 1.00 55.10 H new ATOM 906 N LEU A 63 0.888 3.967 8.170 1.00 21.11 N ATOM 907 CA LEU A 63 -0.159 3.431 7.312 1.00 53.31 C ATOM 908 C LEU A 63 -1.455 4.145 7.666 1.00 63.50 C ATOM 909 O LEU A 63 -2.073 3.826 8.686 1.00 62.32 O ATOM 910 CB LEU A 63 -0.270 1.908 7.461 1.00 32.24 C ATOM 911 CG LEU A 63 -1.404 1.303 6.608 1.00 34.52 C ATOM 912 CD1 LEU A 63 -1.256 1.576 5.106 1.00 72.44 C ATOM 913 CD2 LEU A 63 -1.451 -0.203 6.861 1.00 31.42 C ATOM 0 H LEU A 63 0.671 3.903 9.165 1.00 21.11 H new ATOM 0 HA LEU A 63 0.075 3.608 6.262 1.00 53.31 H new ATOM 0 HB2 LEU A 63 0.677 1.450 7.175 1.00 32.24 H new ATOM 0 HB3 LEU A 63 -0.440 1.662 8.509 1.00 32.24 H new ATOM 0 HG LEU A 63 -2.333 1.785 6.911 1.00 34.52 H new ATOM 0 HD11 LEU A 63 -2.089 1.121 4.570 1.00 72.44 H new ATOM 0 HD12 LEU A 63 -1.256 2.652 4.930 1.00 72.44 H new ATOM 0 HD13 LEU A 63 -0.318 1.150 4.749 1.00 72.44 H new ATOM 0 HD21 LEU A 63 -2.248 -0.647 6.265 1.00 31.42 H new ATOM 0 HD22 LEU A 63 -0.497 -0.649 6.581 1.00 31.42 H new ATOM 0 HD23 LEU A 63 -1.642 -0.389 7.918 1.00 31.42 H new ATOM 924 N VAL A 64 -1.871 5.108 6.847 1.00 55.14 N ATOM 925 CA VAL A 64 -2.996 6.003 7.129 1.00 44.41 C ATOM 926 C VAL A 64 -3.886 6.068 5.885 1.00 72.24 C ATOM 927 O VAL A 64 -3.389 5.941 4.760 1.00 51.44 O ATOM 928 CB VAL A 64 -2.444 7.387 7.551 1.00 24.45 C ATOM 929 CG1 VAL A 64 -3.552 8.408 7.841 1.00 13.12 C ATOM 930 CG2 VAL A 64 -1.552 7.291 8.803 1.00 4.41 C ATOM 0 H VAL A 64 -1.427 5.294 5.948 1.00 55.14 H new ATOM 0 HA VAL A 64 -3.607 5.637 7.954 1.00 44.41 H new ATOM 0 HB VAL A 64 -1.859 7.727 6.697 1.00 24.45 H new ATOM 0 HG11 VAL A 64 -3.104 9.358 8.132 1.00 13.12 H new ATOM 0 HG12 VAL A 64 -4.158 8.551 6.946 1.00 13.12 H new ATOM 0 HG13 VAL A 64 -4.182 8.041 8.651 1.00 13.12 H new ATOM 0 HG21 VAL A 64 -1.185 8.283 9.065 1.00 4.41 H new ATOM 0 HG22 VAL A 64 -2.132 6.887 9.633 1.00 4.41 H new ATOM 0 HG23 VAL A 64 -0.707 6.634 8.598 1.00 4.41 H new ATOM 940 N TYR A 65 -5.192 6.271 6.071 1.00 75.31 N ATOM 941 CA TYR A 65 -6.171 6.424 5.001 1.00 44.44 C ATOM 942 C TYR A 65 -7.362 7.259 5.469 1.00 71.31 C ATOM 943 O TYR A 65 -7.529 7.508 6.663 1.00 33.45 O ATOM 944 CB TYR A 65 -6.641 5.031 4.553 1.00 1.24 C ATOM 945 CG TYR A 65 -7.284 4.170 5.629 1.00 2.04 C ATOM 946 CD1 TYR A 65 -8.627 4.365 5.991 1.00 51.12 C ATOM 947 CD2 TYR A 65 -6.545 3.146 6.255 1.00 55.44 C ATOM 948 CE1 TYR A 65 -9.253 3.523 6.931 1.00 63.24 C ATOM 949 CE2 TYR A 65 -7.161 2.302 7.191 1.00 61.40 C ATOM 950 CZ TYR A 65 -8.523 2.476 7.529 1.00 63.43 C ATOM 951 OH TYR A 65 -9.133 1.609 8.385 1.00 43.34 O ATOM 0 H TYR A 65 -5.607 6.335 7.001 1.00 75.31 H new ATOM 0 HA TYR A 65 -5.707 6.944 4.163 1.00 44.44 H new ATOM 0 HB2 TYR A 65 -7.355 5.154 3.738 1.00 1.24 H new ATOM 0 HB3 TYR A 65 -5.784 4.493 4.148 1.00 1.24 H new ATOM 0 HD1 TYR A 65 -9.188 5.172 5.542 1.00 51.12 H new ATOM 0 HD2 TYR A 65 -5.501 3.011 6.013 1.00 55.44 H new ATOM 0 HE1 TYR A 65 -10.289 3.679 7.193 1.00 63.24 H new ATOM 0 HE2 TYR A 65 -6.590 1.513 7.657 1.00 61.40 H new ATOM 0 HH TYR A 65 -8.481 0.950 8.703 1.00 43.34 H new ATOM 960 N GLU A 66 -8.257 7.598 4.544 1.00 64.11 N ATOM 961 CA GLU A 66 -9.639 7.958 4.828 1.00 44.32 C ATOM 962 C GLU A 66 -10.538 7.321 3.758 1.00 54.03 C ATOM 963 O GLU A 66 -10.080 6.443 3.022 1.00 44.10 O ATOM 964 CB GLU A 66 -9.792 9.473 4.964 1.00 54.31 C ATOM 965 CG GLU A 66 -9.454 10.217 3.677 1.00 12.21 C ATOM 966 CD GLU A 66 -9.946 11.651 3.771 1.00 24.24 C ATOM 967 OE1 GLU A 66 -9.290 12.496 4.424 1.00 40.32 O ATOM 968 OE2 GLU A 66 -10.998 11.937 3.161 1.00 75.10 O ATOM 0 H GLU A 66 -8.032 7.630 3.550 1.00 64.11 H new ATOM 0 HA GLU A 66 -9.956 7.563 5.793 1.00 44.32 H new ATOM 0 HB2 GLU A 66 -10.816 9.706 5.255 1.00 54.31 H new ATOM 0 HB3 GLU A 66 -9.144 9.829 5.765 1.00 54.31 H new ATOM 0 HG2 GLU A 66 -8.377 10.202 3.509 1.00 12.21 H new ATOM 0 HG3 GLU A 66 -9.917 9.719 2.825 1.00 12.21 H new ATOM 973 N GLU A 67 -11.827 7.673 3.715 1.00 15.01 N ATOM 974 CA GLU A 67 -12.823 7.017 2.865 1.00 53.22 C ATOM 975 C GLU A 67 -13.101 7.900 1.645 1.00 54.44 C ATOM 976 O GLU A 67 -13.111 9.130 1.760 1.00 0.12 O ATOM 977 CB GLU A 67 -14.086 6.753 3.700 1.00 41.20 C ATOM 978 CG GLU A 67 -15.066 5.792 3.007 1.00 62.11 C ATOM 979 CD GLU A 67 -16.083 5.118 3.946 1.00 61.35 C ATOM 980 OE1 GLU A 67 -15.893 5.104 5.187 1.00 0.03 O ATOM 981 OE2 GLU A 67 -17.025 4.479 3.426 1.00 40.22 O ATOM 0 H GLU A 67 -12.212 8.432 4.278 1.00 15.01 H new ATOM 0 HA GLU A 67 -12.459 6.058 2.497 1.00 53.22 H new ATOM 0 HB2 GLU A 67 -13.798 6.337 4.666 1.00 41.20 H new ATOM 0 HB3 GLU A 67 -14.590 7.699 3.898 1.00 41.20 H new ATOM 0 HG2 GLU A 67 -15.611 6.342 2.240 1.00 62.11 H new ATOM 0 HG3 GLU A 67 -14.494 5.017 2.498 1.00 62.11 H new ATOM 986 N GLU A 68 -13.300 7.291 0.475 1.00 20.34 N ATOM 987 CA GLU A 68 -13.626 7.989 -0.765 1.00 4.33 C ATOM 988 C GLU A 68 -15.114 8.346 -0.754 1.00 13.35 C ATOM 989 O GLU A 68 -15.943 7.434 -0.698 1.00 32.24 O ATOM 990 CB GLU A 68 -13.253 7.091 -1.964 1.00 53.42 C ATOM 991 CG GLU A 68 -12.613 7.884 -3.121 1.00 51.30 C ATOM 992 CD GLU A 68 -13.597 8.482 -4.135 1.00 73.40 C ATOM 993 OE1 GLU A 68 -14.809 8.159 -4.096 1.00 24.14 O ATOM 994 OE2 GLU A 68 -13.134 9.208 -5.042 1.00 44.31 O ATOM 0 H GLU A 68 -13.237 6.279 0.363 1.00 20.34 H new ATOM 0 HA GLU A 68 -13.058 8.915 -0.855 1.00 4.33 H new ATOM 0 HB2 GLU A 68 -12.561 6.317 -1.632 1.00 53.42 H new ATOM 0 HB3 GLU A 68 -14.148 6.585 -2.326 1.00 53.42 H new ATOM 0 HG2 GLU A 68 -12.017 8.693 -2.698 1.00 51.30 H new ATOM 0 HG3 GLU A 68 -11.925 7.226 -3.653 1.00 51.30 H new