USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 509 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00196 USER MOD Single : A 14 GLN : amide:sc= -0.162 X(o=-0.16,f=-0.23) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.0078 K(o=0.0078,f=-2.3!) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 27 TYR OH : rot -2:sc= -0.252 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.787 USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.591 USER MOD Single : A 48 GLN : amide:sc= -0.474 K(o=-0.47,f=-3.1!) USER MOD Single : A 55 GLN : amide:sc= -0.149 K(o=-0.15,f=-1.8) USER MOD Single : A 63 GLN : amide:sc= -0.0621 K(o=-0.062,f=-0.58) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.0128 F(o=-0.8,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 3.532 10.400 5.338 1.00 42.53 N ATOM 88 CA CYS A 8 2.438 9.479 5.319 1.00 63.21 C ATOM 89 C CYS A 8 1.424 9.894 4.282 1.00 31.11 C ATOM 90 O CYS A 8 1.528 10.988 3.724 1.00 13.54 O ATOM 91 CB CYS A 8 1.863 9.194 6.709 1.00 12.02 C ATOM 92 SG CYS A 8 1.504 10.663 7.734 1.00 60.12 S ATOM 0 HA CYS A 8 2.814 8.504 5.008 1.00 63.21 H new ATOM 0 HB2 CYS A 8 0.943 8.622 6.591 1.00 12.02 H new ATOM 0 HB3 CYS A 8 2.565 8.559 7.249 1.00 12.02 H new ATOM 97 N CYS A 9 0.478 9.050 3.982 1.00 11.43 N ATOM 98 CA CYS A 9 -0.386 9.323 2.872 1.00 25.40 C ATOM 99 C CYS A 9 -1.515 10.229 3.287 1.00 44.52 C ATOM 100 O CYS A 9 -2.215 9.934 4.233 1.00 43.32 O ATOM 101 CB CYS A 9 -0.929 8.047 2.293 1.00 4.13 C ATOM 102 SG CYS A 9 -1.090 8.100 0.487 1.00 33.43 S ATOM 0 H CYS A 9 0.288 8.181 4.482 1.00 11.43 H new ATOM 0 HA CYS A 9 0.200 9.828 2.105 1.00 25.40 H new ATOM 0 HB2 CYS A 9 -0.274 7.221 2.570 1.00 4.13 H new ATOM 0 HB3 CYS A 9 -1.905 7.841 2.733 1.00 4.13 H new ATOM 107 N LEU A 10 -1.680 11.307 2.530 1.00 62.01 N ATOM 108 CA LEU A 10 -2.646 12.373 2.777 1.00 40.42 C ATOM 109 C LEU A 10 -4.018 11.887 3.170 1.00 21.31 C ATOM 110 O LEU A 10 -4.471 12.139 4.280 1.00 65.13 O ATOM 111 CB LEU A 10 -2.806 13.274 1.556 1.00 72.43 C ATOM 112 CG LEU A 10 -1.607 14.119 1.143 1.00 40.22 C ATOM 113 CD1 LEU A 10 -0.510 13.312 0.474 1.00 0.41 C ATOM 114 CD2 LEU A 10 -2.069 15.248 0.289 1.00 24.14 C ATOM 0 H LEU A 10 -1.122 11.470 1.692 1.00 62.01 H new ATOM 0 HA LEU A 10 -2.226 12.922 3.620 1.00 40.42 H new ATOM 0 HB2 LEU A 10 -3.083 12.646 0.709 1.00 72.43 H new ATOM 0 HB3 LEU A 10 -3.643 13.947 1.742 1.00 72.43 H new ATOM 0 HG LEU A 10 -1.151 14.519 2.049 1.00 40.22 H new ATOM 0 HD11 LEU A 10 0.314 13.972 0.205 1.00 0.41 H new ATOM 0 HD12 LEU A 10 -0.152 12.546 1.161 1.00 0.41 H new ATOM 0 HD13 LEU A 10 -0.904 12.838 -0.425 1.00 0.41 H new ATOM 0 HD21 LEU A 10 -1.213 15.854 -0.008 1.00 24.14 H new ATOM 0 HD22 LEU A 10 -2.560 14.854 -0.601 1.00 24.14 H new ATOM 0 HD23 LEU A 10 -2.773 15.864 0.849 1.00 24.14 H new ATOM 126 N SER A 11 -4.671 11.157 2.283 1.00 52.30 N ATOM 127 CA SER A 11 -6.053 10.790 2.515 1.00 14.34 C ATOM 128 C SER A 11 -6.502 9.834 1.460 1.00 54.32 C ATOM 129 O SER A 11 -6.085 9.946 0.302 1.00 45.42 O ATOM 130 CB SER A 11 -6.943 12.057 2.523 1.00 63.54 C ATOM 131 OG SER A 11 -6.754 12.831 1.339 1.00 23.13 O ATOM 0 H SER A 11 -4.273 10.812 1.409 1.00 52.30 H new ATOM 0 HA SER A 11 -6.141 10.304 3.487 1.00 14.34 H new ATOM 0 HB2 SER A 11 -7.990 11.768 2.608 1.00 63.54 H new ATOM 0 HB3 SER A 11 -6.708 12.663 3.398 1.00 63.54 H new ATOM 0 HG SER A 11 -7.330 13.623 1.371 1.00 23.13 H new ATOM 137 N VAL A 12 -7.311 8.894 1.825 1.00 53.43 N ATOM 138 CA VAL A 12 -7.752 7.926 0.875 1.00 53.31 C ATOM 139 C VAL A 12 -9.133 8.328 0.404 1.00 30.42 C ATOM 140 O VAL A 12 -9.863 9.030 1.129 1.00 63.11 O ATOM 141 CB VAL A 12 -7.781 6.479 1.482 1.00 22.14 C ATOM 142 CG1 VAL A 12 -6.654 6.278 2.474 1.00 1.41 C ATOM 143 CG2 VAL A 12 -9.120 6.069 2.070 1.00 11.51 C ATOM 0 H VAL A 12 -7.679 8.776 2.769 1.00 53.43 H new ATOM 0 HA VAL A 12 -7.052 7.901 0.040 1.00 53.31 H new ATOM 0 HB VAL A 12 -7.627 5.809 0.636 1.00 22.14 H new ATOM 0 HG11 VAL A 12 -6.700 5.266 2.877 1.00 1.41 H new ATOM 0 HG12 VAL A 12 -5.697 6.425 1.973 1.00 1.41 H new ATOM 0 HG13 VAL A 12 -6.752 6.998 3.287 1.00 1.41 H new ATOM 0 HG21 VAL A 12 -9.049 5.056 2.466 1.00 11.51 H new ATOM 0 HG22 VAL A 12 -9.390 6.755 2.873 1.00 11.51 H new ATOM 0 HG23 VAL A 12 -9.884 6.102 1.293 1.00 11.51 H new ATOM 153 N THR A 13 -9.486 7.955 -0.779 1.00 23.42 N ATOM 154 CA THR A 13 -10.818 8.223 -1.237 1.00 22.14 C ATOM 155 C THR A 13 -11.687 7.027 -0.834 1.00 1.40 C ATOM 156 O THR A 13 -11.146 6.044 -0.317 1.00 31.41 O ATOM 157 CB THR A 13 -10.873 8.542 -2.770 1.00 73.44 C ATOM 158 OG1 THR A 13 -12.211 8.880 -3.178 1.00 1.13 O ATOM 159 CG2 THR A 13 -10.369 7.390 -3.605 1.00 11.50 C ATOM 0 H THR A 13 -8.884 7.469 -1.444 1.00 23.42 H new ATOM 0 HA THR A 13 -11.205 9.128 -0.768 1.00 22.14 H new ATOM 0 HB THR A 13 -10.218 9.397 -2.936 1.00 73.44 H new ATOM 0 HG1 THR A 13 -12.220 9.077 -4.138 1.00 1.13 H new ATOM 0 HG21 THR A 13 -10.425 7.654 -4.661 1.00 11.50 H new ATOM 0 HG22 THR A 13 -9.334 7.173 -3.339 1.00 11.50 H new ATOM 0 HG23 THR A 13 -10.983 6.509 -3.418 1.00 11.50 H new ATOM 167 N GLN A 14 -12.997 7.097 -1.055 1.00 20.02 N ATOM 168 CA GLN A 14 -13.923 6.056 -0.574 1.00 53.40 C ATOM 169 C GLN A 14 -13.501 4.658 -1.024 1.00 52.23 C ATOM 170 O GLN A 14 -13.600 3.689 -0.256 1.00 21.45 O ATOM 171 CB GLN A 14 -15.367 6.374 -0.951 1.00 4.30 C ATOM 172 CG GLN A 14 -15.830 7.742 -0.453 1.00 13.01 C ATOM 173 CD GLN A 14 -15.594 7.942 1.040 1.00 1.15 C ATOM 174 OE1 GLN A 14 -14.533 8.422 1.452 1.00 63.03 O ATOM 175 NE2 GLN A 14 -16.553 7.583 1.848 1.00 22.20 N ATOM 0 H GLN A 14 -13.448 7.859 -1.562 1.00 20.02 H new ATOM 0 HA GLN A 14 -13.870 6.056 0.515 1.00 53.40 H new ATOM 0 HB2 GLN A 14 -15.470 6.335 -2.035 1.00 4.30 H new ATOM 0 HB3 GLN A 14 -16.021 5.604 -0.541 1.00 4.30 H new ATOM 0 HG2 GLN A 14 -15.305 8.521 -1.006 1.00 13.01 H new ATOM 0 HG3 GLN A 14 -16.892 7.860 -0.667 1.00 13.01 H new ATOM 0 HE21 GLN A 14 -17.416 7.190 1.472 1.00 22.20 H new ATOM 0 HE22 GLN A 14 -16.440 7.695 2.855 1.00 22.20 H new ATOM 184 N LYS A 15 -13.034 4.563 -2.252 1.00 23.00 N ATOM 185 CA LYS A 15 -12.413 3.371 -2.737 1.00 30.45 C ATOM 186 C LYS A 15 -11.465 3.741 -3.882 1.00 15.41 C ATOM 187 O LYS A 15 -11.893 3.900 -5.022 1.00 42.12 O ATOM 188 CB LYS A 15 -13.423 2.313 -3.155 1.00 71.11 C ATOM 189 CG LYS A 15 -12.767 1.005 -3.544 1.00 63.41 C ATOM 190 CD LYS A 15 -13.789 -0.075 -3.853 1.00 5.04 C ATOM 191 CE LYS A 15 -14.703 0.322 -4.998 1.00 24.13 C ATOM 192 NZ LYS A 15 -15.695 -0.725 -5.298 1.00 1.05 N ATOM 0 H LYS A 15 -13.080 5.319 -2.936 1.00 23.00 H new ATOM 0 HA LYS A 15 -11.843 2.919 -1.925 1.00 30.45 H new ATOM 0 HB2 LYS A 15 -14.119 2.137 -2.335 1.00 71.11 H new ATOM 0 HB3 LYS A 15 -14.008 2.686 -3.996 1.00 71.11 H new ATOM 0 HG2 LYS A 15 -12.132 1.163 -4.416 1.00 63.41 H new ATOM 0 HG3 LYS A 15 -12.119 0.670 -2.734 1.00 63.41 H new ATOM 0 HD2 LYS A 15 -13.273 -1.002 -4.105 1.00 5.04 H new ATOM 0 HD3 LYS A 15 -14.387 -0.274 -2.964 1.00 5.04 H new ATOM 0 HE2 LYS A 15 -15.218 1.249 -4.746 1.00 24.13 H new ATOM 0 HE3 LYS A 15 -14.105 0.521 -5.887 1.00 24.13 H new ATOM 0 HZ1 LYS A 15 -16.299 -0.415 -6.085 1.00 1.05 H new ATOM 0 HZ2 LYS A 15 -15.204 -1.603 -5.563 1.00 1.05 H new ATOM 0 HZ3 LYS A 15 -16.283 -0.897 -4.458 1.00 1.05 H new ATOM 206 N PRO A 16 -10.174 3.956 -3.553 1.00 13.11 N ATOM 207 CA PRO A 16 -9.139 4.419 -4.502 1.00 1.50 C ATOM 208 C PRO A 16 -8.974 3.634 -5.827 1.00 33.53 C ATOM 209 O PRO A 16 -9.518 4.039 -6.865 1.00 1.42 O ATOM 210 CB PRO A 16 -7.847 4.414 -3.665 1.00 63.12 C ATOM 211 CG PRO A 16 -8.183 3.610 -2.455 1.00 62.24 C ATOM 212 CD PRO A 16 -9.607 3.817 -2.199 1.00 74.34 C ATOM 0 HA PRO A 16 -9.430 5.394 -4.893 1.00 1.50 H new ATOM 0 HB2 PRO A 16 -7.019 3.970 -4.218 1.00 63.12 H new ATOM 0 HB3 PRO A 16 -7.545 5.426 -3.397 1.00 63.12 H new ATOM 0 HG2 PRO A 16 -7.968 2.554 -2.619 1.00 62.24 H new ATOM 0 HG3 PRO A 16 -7.585 3.928 -1.600 1.00 62.24 H new ATOM 0 HD2 PRO A 16 -10.046 2.976 -1.662 1.00 74.34 H new ATOM 0 HD3 PRO A 16 -9.783 4.707 -1.595 1.00 74.34 H new ATOM 220 N ILE A 17 -8.250 2.529 -5.804 1.00 4.42 N ATOM 221 CA ILE A 17 -7.925 1.812 -7.038 1.00 74.55 C ATOM 222 C ILE A 17 -8.051 0.320 -6.830 1.00 5.42 C ATOM 223 O ILE A 17 -8.097 -0.130 -5.691 1.00 4.24 O ATOM 224 CB ILE A 17 -6.458 2.118 -7.571 1.00 61.34 C ATOM 225 CG1 ILE A 17 -5.318 1.606 -6.625 1.00 31.12 C ATOM 226 CG2 ILE A 17 -6.266 3.589 -7.882 1.00 55.24 C ATOM 227 CD1 ILE A 17 -5.223 2.277 -5.266 1.00 21.43 C ATOM 0 H ILE A 17 -7.875 2.106 -4.955 1.00 4.42 H new ATOM 0 HA ILE A 17 -8.638 2.164 -7.784 1.00 74.55 H new ATOM 0 HB ILE A 17 -6.372 1.548 -8.496 1.00 61.34 H new ATOM 0 HG12 ILE A 17 -5.456 0.536 -6.470 1.00 31.12 H new ATOM 0 HG13 ILE A 17 -4.364 1.733 -7.137 1.00 31.12 H new ATOM 0 HG21 ILE A 17 -5.251 3.755 -8.243 1.00 55.24 H new ATOM 0 HG22 ILE A 17 -6.978 3.895 -8.648 1.00 55.24 H new ATOM 0 HG23 ILE A 17 -6.430 4.176 -6.979 1.00 55.24 H new ATOM 0 HD11 ILE A 17 -4.399 1.840 -4.701 1.00 21.43 H new ATOM 0 HD12 ILE A 17 -5.047 3.344 -5.399 1.00 21.43 H new ATOM 0 HD13 ILE A 17 -6.155 2.128 -4.721 1.00 21.43 H new ATOM 239 N PRO A 18 -8.146 -0.476 -7.916 1.00 42.32 N ATOM 240 CA PRO A 18 -8.151 -1.929 -7.807 1.00 13.33 C ATOM 241 C PRO A 18 -6.816 -2.419 -7.245 1.00 24.52 C ATOM 242 O PRO A 18 -5.749 -2.027 -7.717 1.00 72.20 O ATOM 243 CB PRO A 18 -8.322 -2.414 -9.256 1.00 71.25 C ATOM 244 CG PRO A 18 -8.845 -1.237 -10.001 1.00 31.23 C ATOM 245 CD PRO A 18 -8.280 -0.031 -9.318 1.00 11.43 C ATOM 0 HA PRO A 18 -8.933 -2.298 -7.143 1.00 13.33 H new ATOM 0 HB2 PRO A 18 -7.374 -2.754 -9.672 1.00 71.25 H new ATOM 0 HB3 PRO A 18 -9.014 -3.254 -9.311 1.00 71.25 H new ATOM 0 HG2 PRO A 18 -8.541 -1.271 -11.047 1.00 31.23 H new ATOM 0 HG3 PRO A 18 -9.935 -1.219 -9.986 1.00 31.23 H new ATOM 0 HD2 PRO A 18 -7.319 0.260 -9.743 1.00 11.43 H new ATOM 0 HD3 PRO A 18 -8.942 0.830 -9.407 1.00 11.43 H new ATOM 253 N GLY A 19 -6.874 -3.282 -6.273 1.00 41.23 N ATOM 254 CA GLY A 19 -5.676 -3.762 -5.610 1.00 50.25 C ATOM 255 C GLY A 19 -4.883 -4.755 -6.418 1.00 22.01 C ATOM 256 O GLY A 19 -3.881 -5.269 -5.967 1.00 42.32 O ATOM 0 H GLY A 19 -7.743 -3.677 -5.912 1.00 41.23 H new ATOM 0 HA2 GLY A 19 -5.038 -2.910 -5.373 1.00 50.25 H new ATOM 0 HA3 GLY A 19 -5.957 -4.222 -4.663 1.00 50.25 H new ATOM 260 N TYR A 20 -5.339 -5.039 -7.587 1.00 43.04 N ATOM 261 CA TYR A 20 -4.640 -5.928 -8.452 1.00 32.31 C ATOM 262 C TYR A 20 -3.672 -5.156 -9.366 1.00 30.22 C ATOM 263 O TYR A 20 -2.944 -5.756 -10.160 1.00 24.35 O ATOM 264 CB TYR A 20 -5.619 -6.741 -9.285 1.00 61.20 C ATOM 265 CG TYR A 20 -6.601 -7.572 -8.487 1.00 20.03 C ATOM 266 CD1 TYR A 20 -6.222 -8.787 -7.941 1.00 74.32 C ATOM 267 CD2 TYR A 20 -7.909 -7.147 -8.295 1.00 51.14 C ATOM 268 CE1 TYR A 20 -7.115 -9.556 -7.222 1.00 41.15 C ATOM 269 CE2 TYR A 20 -8.809 -7.912 -7.580 1.00 63.13 C ATOM 270 CZ TYR A 20 -8.406 -9.116 -7.047 1.00 40.42 C ATOM 271 OH TYR A 20 -9.301 -9.890 -6.331 1.00 35.03 O ATOM 0 H TYR A 20 -6.206 -4.663 -7.972 1.00 43.04 H new ATOM 0 HA TYR A 20 -4.056 -6.611 -7.835 1.00 32.31 H new ATOM 0 HB2 TYR A 20 -6.179 -6.061 -9.927 1.00 61.20 H new ATOM 0 HB3 TYR A 20 -5.053 -7.404 -9.940 1.00 61.20 H new ATOM 0 HD1 TYR A 20 -5.210 -9.139 -8.080 1.00 74.32 H new ATOM 0 HD2 TYR A 20 -8.227 -6.203 -8.712 1.00 51.14 H new ATOM 0 HE1 TYR A 20 -6.801 -10.499 -6.799 1.00 41.15 H new ATOM 0 HE2 TYR A 20 -9.823 -7.568 -7.440 1.00 63.13 H new ATOM 0 HH TYR A 20 -10.170 -9.438 -6.297 1.00 35.03 H new ATOM 281 N ILE A 21 -3.661 -3.823 -9.261 1.00 54.30 N ATOM 282 CA ILE A 21 -2.767 -3.018 -10.110 1.00 52.53 C ATOM 283 C ILE A 21 -1.605 -2.453 -9.293 1.00 34.50 C ATOM 284 O ILE A 21 -0.813 -1.654 -9.785 1.00 61.35 O ATOM 285 CB ILE A 21 -3.505 -1.841 -10.816 1.00 34.23 C ATOM 286 CG1 ILE A 21 -3.940 -0.765 -9.809 1.00 43.32 C ATOM 287 CG2 ILE A 21 -4.710 -2.369 -11.582 1.00 3.31 C ATOM 288 CD1 ILE A 21 -4.569 0.453 -10.448 1.00 25.42 C ATOM 0 H ILE A 21 -4.242 -3.287 -8.616 1.00 54.30 H new ATOM 0 HA ILE A 21 -2.392 -3.694 -10.879 1.00 52.53 H new ATOM 0 HB ILE A 21 -2.810 -1.376 -11.516 1.00 34.23 H new ATOM 0 HG12 ILE A 21 -4.650 -1.203 -9.108 1.00 43.32 H new ATOM 0 HG13 ILE A 21 -3.072 -0.452 -9.229 1.00 43.32 H new ATOM 0 HG21 ILE A 21 -5.221 -1.540 -12.073 1.00 3.31 H new ATOM 0 HG22 ILE A 21 -4.378 -3.086 -12.333 1.00 3.31 H new ATOM 0 HG23 ILE A 21 -5.395 -2.859 -10.890 1.00 3.31 H new ATOM 0 HD11 ILE A 21 -4.849 1.167 -9.673 1.00 25.42 H new ATOM 0 HD12 ILE A 21 -3.854 0.917 -11.128 1.00 25.42 H new ATOM 0 HD13 ILE A 21 -5.457 0.154 -11.004 1.00 25.42 H new ATOM 300 N VAL A 22 -1.515 -2.872 -8.059 1.00 1.13 N ATOM 301 CA VAL A 22 -0.474 -2.417 -7.176 1.00 73.25 C ATOM 302 C VAL A 22 0.726 -3.367 -7.189 1.00 72.24 C ATOM 303 O VAL A 22 0.569 -4.582 -7.286 1.00 4.53 O ATOM 304 CB VAL A 22 -1.011 -2.128 -5.752 1.00 54.13 C ATOM 305 CG1 VAL A 22 -1.736 -3.303 -5.168 1.00 24.21 C ATOM 306 CG2 VAL A 22 0.088 -1.674 -4.843 1.00 3.20 C ATOM 0 H VAL A 22 -2.162 -3.539 -7.637 1.00 1.13 H new ATOM 0 HA VAL A 22 -0.110 -1.462 -7.554 1.00 73.25 H new ATOM 0 HB VAL A 22 -1.735 -1.319 -5.846 1.00 54.13 H new ATOM 0 HG11 VAL A 22 -2.093 -3.051 -4.170 1.00 24.21 H new ATOM 0 HG12 VAL A 22 -2.584 -3.559 -5.803 1.00 24.21 H new ATOM 0 HG13 VAL A 22 -1.059 -4.155 -5.106 1.00 24.21 H new ATOM 0 HG21 VAL A 22 -0.318 -1.479 -3.851 1.00 3.20 H new ATOM 0 HG22 VAL A 22 0.850 -2.451 -4.777 1.00 3.20 H new ATOM 0 HG23 VAL A 22 0.534 -0.761 -5.239 1.00 3.20 H new ATOM 316 N ARG A 23 1.914 -2.786 -7.148 1.00 5.42 N ATOM 317 CA ARG A 23 3.169 -3.508 -7.246 1.00 75.21 C ATOM 318 C ARG A 23 3.767 -3.687 -5.842 1.00 21.05 C ATOM 319 O ARG A 23 4.200 -4.780 -5.466 1.00 55.03 O ATOM 320 CB ARG A 23 4.134 -2.674 -8.135 1.00 4.14 C ATOM 321 CG ARG A 23 5.332 -3.431 -8.725 1.00 11.43 C ATOM 322 CD ARG A 23 6.386 -3.823 -7.701 1.00 64.53 C ATOM 323 NE ARG A 23 7.408 -4.678 -8.310 1.00 3.44 N ATOM 324 CZ ARG A 23 8.722 -4.429 -8.355 1.00 24.11 C ATOM 325 NH1 ARG A 23 9.224 -3.310 -7.829 1.00 0.42 N ATOM 326 NH2 ARG A 23 9.529 -5.304 -8.934 1.00 43.52 N ATOM 0 H ARG A 23 2.034 -1.778 -7.043 1.00 5.42 H new ATOM 0 HA ARG A 23 3.013 -4.493 -7.686 1.00 75.21 H new ATOM 0 HB2 ARG A 23 3.560 -2.246 -8.957 1.00 4.14 H new ATOM 0 HB3 ARG A 23 4.512 -1.841 -7.543 1.00 4.14 H new ATOM 0 HG2 ARG A 23 4.970 -4.332 -9.221 1.00 11.43 H new ATOM 0 HG3 ARG A 23 5.798 -2.811 -9.491 1.00 11.43 H new ATOM 0 HD2 ARG A 23 6.852 -2.927 -7.290 1.00 64.53 H new ATOM 0 HD3 ARG A 23 5.915 -4.347 -6.869 1.00 64.53 H new ATOM 0 HE ARG A 23 7.088 -5.545 -8.741 1.00 3.44 H new ATOM 0 HH11 ARG A 23 8.604 -2.632 -7.386 1.00 0.42 H new ATOM 0 HH12 ARG A 23 10.228 -3.133 -7.870 1.00 0.42 H new ATOM 0 HH21 ARG A 23 9.148 -6.158 -9.340 1.00 43.52 H new ATOM 0 HH22 ARG A 23 10.532 -5.124 -8.974 1.00 43.52 H new ATOM 340 N ASN A 24 3.782 -2.608 -5.091 1.00 4.51 N ATOM 341 CA ASN A 24 4.367 -2.573 -3.752 1.00 11.23 C ATOM 342 C ASN A 24 3.511 -1.657 -2.897 1.00 61.35 C ATOM 343 O ASN A 24 2.728 -0.891 -3.434 1.00 24.44 O ATOM 344 CB ASN A 24 5.816 -2.020 -3.826 1.00 64.20 C ATOM 345 CG ASN A 24 6.524 -1.970 -2.474 1.00 14.11 C ATOM 346 OD1 ASN A 24 6.282 -2.801 -1.598 1.00 41.32 O ATOM 347 ND2 ASN A 24 7.377 -0.994 -2.289 1.00 71.15 N ATOM 0 H ASN A 24 3.386 -1.716 -5.388 1.00 4.51 H new ATOM 0 HA ASN A 24 4.400 -3.575 -3.323 1.00 11.23 H new ATOM 0 HB2 ASN A 24 6.398 -2.640 -4.508 1.00 64.20 H new ATOM 0 HB3 ASN A 24 5.791 -1.016 -4.250 1.00 64.20 H new ATOM 0 HD21 ASN A 24 7.865 -0.905 -1.398 1.00 71.15 H new ATOM 0 HD22 ASN A 24 7.554 -0.323 -3.036 1.00 71.15 H new ATOM 354 N PHE A 25 3.642 -1.722 -1.602 1.00 5.35 N ATOM 355 CA PHE A 25 2.847 -0.882 -0.732 1.00 72.33 C ATOM 356 C PHE A 25 3.651 -0.466 0.482 1.00 70.14 C ATOM 357 O PHE A 25 4.710 -1.027 0.760 1.00 1.35 O ATOM 358 CB PHE A 25 1.582 -1.636 -0.244 1.00 41.22 C ATOM 359 CG PHE A 25 1.875 -2.797 0.683 1.00 25.33 C ATOM 360 CD1 PHE A 25 2.397 -3.977 0.191 1.00 42.11 C ATOM 361 CD2 PHE A 25 1.648 -2.690 2.048 1.00 32.21 C ATOM 362 CE1 PHE A 25 2.680 -5.026 1.026 1.00 1.13 C ATOM 363 CE2 PHE A 25 1.935 -3.741 2.893 1.00 15.43 C ATOM 364 CZ PHE A 25 2.451 -4.911 2.380 1.00 41.13 C ATOM 0 H PHE A 25 4.289 -2.345 -1.120 1.00 5.35 H new ATOM 0 HA PHE A 25 2.553 -0.002 -1.304 1.00 72.33 H new ATOM 0 HB2 PHE A 25 0.927 -0.932 0.269 1.00 41.22 H new ATOM 0 HB3 PHE A 25 1.035 -2.006 -1.111 1.00 41.22 H new ATOM 0 HD1 PHE A 25 2.585 -4.075 -0.868 1.00 42.11 H new ATOM 0 HD2 PHE A 25 1.242 -1.774 2.452 1.00 32.21 H new ATOM 0 HE1 PHE A 25 3.083 -5.943 0.623 1.00 1.13 H new ATOM 0 HE2 PHE A 25 1.756 -3.647 3.954 1.00 15.43 H new ATOM 0 HZ PHE A 25 2.676 -5.737 3.038 1.00 41.13 H new ATOM 374 N HIS A 26 3.153 0.514 1.179 1.00 53.42 N ATOM 375 CA HIS A 26 3.678 0.906 2.476 1.00 40.15 C ATOM 376 C HIS A 26 2.523 1.100 3.391 1.00 61.42 C ATOM 377 O HIS A 26 1.705 2.008 3.185 1.00 0.32 O ATOM 378 CB HIS A 26 4.551 2.178 2.461 1.00 41.52 C ATOM 379 CG HIS A 26 5.840 2.052 1.732 1.00 62.33 C ATOM 380 ND1 HIS A 26 6.237 2.925 0.754 1.00 10.44 N ATOM 381 CD2 HIS A 26 6.852 1.176 1.880 1.00 2.15 C ATOM 382 CE1 HIS A 26 7.429 2.590 0.328 1.00 10.54 C ATOM 383 NE2 HIS A 26 7.823 1.532 0.999 1.00 50.41 N ATOM 0 H HIS A 26 2.361 1.077 0.868 1.00 53.42 H new ATOM 0 HA HIS A 26 4.343 0.110 2.809 1.00 40.15 H new ATOM 0 HB2 HIS A 26 3.976 2.989 2.013 1.00 41.52 H new ATOM 0 HB3 HIS A 26 4.761 2.467 3.491 1.00 41.52 H new ATOM 0 HD2 HIS A 26 6.885 0.346 2.570 1.00 2.15 H new ATOM 0 HE1 HIS A 26 7.991 3.097 -0.442 1.00 10.54 H new ATOM 0 HE2 HIS A 26 8.716 1.054 0.878 1.00 50.41 H new ATOM 392 N TYR A 27 2.416 0.246 4.360 1.00 1.43 N ATOM 393 CA TYR A 27 1.347 0.302 5.300 1.00 15.01 C ATOM 394 C TYR A 27 1.714 1.308 6.363 1.00 22.45 C ATOM 395 O TYR A 27 2.451 1.002 7.304 1.00 41.52 O ATOM 396 CB TYR A 27 1.146 -1.063 5.915 1.00 2.30 C ATOM 397 CG TYR A 27 -0.180 -1.205 6.565 1.00 51.24 C ATOM 398 CD1 TYR A 27 -1.298 -1.340 5.786 1.00 2.44 C ATOM 399 CD2 TYR A 27 -0.332 -1.193 7.931 1.00 71.02 C ATOM 400 CE1 TYR A 27 -2.535 -1.460 6.329 1.00 25.25 C ATOM 401 CE2 TYR A 27 -1.579 -1.318 8.497 1.00 15.23 C ATOM 402 CZ TYR A 27 -2.678 -1.450 7.694 1.00 22.33 C ATOM 403 OH TYR A 27 -3.929 -1.575 8.261 1.00 11.10 O ATOM 0 H TYR A 27 3.075 -0.516 4.520 1.00 1.43 H new ATOM 0 HA TYR A 27 0.419 0.600 4.813 1.00 15.01 H new ATOM 0 HB2 TYR A 27 1.252 -1.825 5.143 1.00 2.30 H new ATOM 0 HB3 TYR A 27 1.929 -1.245 6.651 1.00 2.30 H new ATOM 0 HD1 TYR A 27 -1.192 -1.351 4.711 1.00 2.44 H new ATOM 0 HD2 TYR A 27 0.535 -1.084 8.565 1.00 71.02 H new ATOM 0 HE1 TYR A 27 -3.401 -1.563 5.692 1.00 25.25 H new ATOM 0 HE2 TYR A 27 -1.690 -1.312 9.571 1.00 15.23 H new ATOM 0 HH TYR A 27 -4.605 -1.631 7.553 1.00 11.10 H new ATOM 413 N LEU A 28 1.260 2.505 6.181 1.00 32.03 N ATOM 414 CA LEU A 28 1.625 3.579 7.055 1.00 15.14 C ATOM 415 C LEU A 28 0.611 3.770 8.140 1.00 22.15 C ATOM 416 O LEU A 28 -0.594 3.725 7.906 1.00 4.00 O ATOM 417 CB LEU A 28 1.844 4.864 6.274 1.00 32.02 C ATOM 418 CG LEU A 28 2.915 4.803 5.188 1.00 70.23 C ATOM 419 CD1 LEU A 28 3.100 6.154 4.590 1.00 31.43 C ATOM 420 CD2 LEU A 28 4.230 4.294 5.743 1.00 62.45 C ATOM 0 H LEU A 28 0.627 2.769 5.426 1.00 32.03 H new ATOM 0 HA LEU A 28 2.568 3.312 7.533 1.00 15.14 H new ATOM 0 HB2 LEU A 28 0.900 5.152 5.812 1.00 32.02 H new ATOM 0 HB3 LEU A 28 2.109 5.654 6.977 1.00 32.02 H new ATOM 0 HG LEU A 28 2.584 4.106 4.418 1.00 70.23 H new ATOM 0 HD11 LEU A 28 3.865 6.107 3.815 1.00 31.43 H new ATOM 0 HD12 LEU A 28 2.160 6.490 4.152 1.00 31.43 H new ATOM 0 HD13 LEU A 28 3.410 6.855 5.365 1.00 31.43 H new ATOM 0 HD21 LEU A 28 4.973 4.262 4.946 1.00 62.45 H new ATOM 0 HD22 LEU A 28 4.574 4.961 6.533 1.00 62.45 H new ATOM 0 HD23 LEU A 28 4.090 3.292 6.149 1.00 62.45 H new ATOM 432 N LEU A 29 1.102 3.982 9.316 1.00 43.25 N ATOM 433 CA LEU A 29 0.275 4.095 10.503 1.00 72.33 C ATOM 434 C LEU A 29 0.812 5.151 11.432 1.00 42.22 C ATOM 435 O LEU A 29 1.932 5.637 11.256 1.00 60.14 O ATOM 436 CB LEU A 29 0.248 2.766 11.271 1.00 32.13 C ATOM 437 CG LEU A 29 -0.414 1.568 10.609 1.00 33.31 C ATOM 438 CD1 LEU A 29 -0.278 0.361 11.514 1.00 12.11 C ATOM 439 CD2 LEU A 29 -1.886 1.844 10.326 1.00 35.03 C ATOM 0 H LEU A 29 2.101 4.085 9.497 1.00 43.25 H new ATOM 0 HA LEU A 29 -0.729 4.362 10.172 1.00 72.33 H new ATOM 0 HB2 LEU A 29 1.278 2.493 11.500 1.00 32.13 H new ATOM 0 HB3 LEU A 29 -0.255 2.941 12.222 1.00 32.13 H new ATOM 0 HG LEU A 29 0.081 1.375 9.657 1.00 33.31 H new ATOM 0 HD11 LEU A 29 -0.751 -0.501 11.044 1.00 12.11 H new ATOM 0 HD12 LEU A 29 0.778 0.149 11.682 1.00 12.11 H new ATOM 0 HD13 LEU A 29 -0.763 0.565 12.469 1.00 12.11 H new ATOM 0 HD21 LEU A 29 -2.335 0.971 9.852 1.00 35.03 H new ATOM 0 HD22 LEU A 29 -2.403 2.056 11.262 1.00 35.03 H new ATOM 0 HD23 LEU A 29 -1.974 2.703 9.661 1.00 35.03 H new ATOM 451 N ILE A 30 0.036 5.490 12.435 1.00 73.24 N ATOM 452 CA ILE A 30 0.511 6.360 13.488 1.00 43.35 C ATOM 453 C ILE A 30 1.381 5.517 14.409 1.00 3.34 C ATOM 454 O ILE A 30 2.341 5.997 15.005 1.00 31.43 O ATOM 455 CB ILE A 30 -0.635 7.020 14.295 1.00 71.53 C ATOM 456 CG1 ILE A 30 -1.561 7.801 13.347 1.00 21.21 C ATOM 457 CG2 ILE A 30 -0.040 7.959 15.352 1.00 52.31 C ATOM 458 CD1 ILE A 30 -2.718 8.494 14.036 1.00 60.25 C ATOM 0 H ILE A 30 -0.928 5.177 12.545 1.00 73.24 H new ATOM 0 HA ILE A 30 1.070 7.181 13.040 1.00 43.35 H new ATOM 0 HB ILE A 30 -1.220 6.248 14.794 1.00 71.53 H new ATOM 0 HG12 ILE A 30 -0.971 8.547 12.815 1.00 21.21 H new ATOM 0 HG13 ILE A 30 -1.957 7.115 12.599 1.00 21.21 H new ATOM 0 HG21 ILE A 30 -0.846 8.424 15.920 1.00 52.31 H new ATOM 0 HG22 ILE A 30 0.598 7.389 16.027 1.00 52.31 H new ATOM 0 HG23 ILE A 30 0.551 8.732 14.861 1.00 52.31 H new ATOM 0 HD11 ILE A 30 -3.320 9.021 13.295 1.00 60.25 H new ATOM 0 HD12 ILE A 30 -3.335 7.753 14.545 1.00 60.25 H new ATOM 0 HD13 ILE A 30 -2.333 9.208 14.764 1.00 60.25 H new ATOM 470 N LYS A 31 1.047 4.222 14.475 1.00 71.14 N ATOM 471 CA LYS A 31 1.845 3.258 15.222 1.00 44.51 C ATOM 472 C LYS A 31 3.201 3.097 14.542 1.00 73.43 C ATOM 473 O LYS A 31 4.218 2.838 15.187 1.00 51.54 O ATOM 474 CB LYS A 31 1.126 1.914 15.319 1.00 3.31 C ATOM 475 CG LYS A 31 -0.226 1.986 16.020 1.00 70.15 C ATOM 476 CD LYS A 31 -0.883 0.618 16.141 1.00 0.42 C ATOM 477 CE LYS A 31 -0.038 -0.337 16.975 1.00 21.32 C ATOM 478 NZ LYS A 31 -0.666 -1.661 17.115 1.00 70.32 N ATOM 0 H LYS A 31 0.227 3.823 14.017 1.00 71.14 H new ATOM 0 HA LYS A 31 1.992 3.626 16.238 1.00 44.51 H new ATOM 0 HB2 LYS A 31 0.983 1.516 14.314 1.00 3.31 H new ATOM 0 HB3 LYS A 31 1.764 1.209 15.853 1.00 3.31 H new ATOM 0 HG2 LYS A 31 -0.096 2.414 17.014 1.00 70.15 H new ATOM 0 HG3 LYS A 31 -0.885 2.656 15.468 1.00 70.15 H new ATOM 0 HD2 LYS A 31 -1.868 0.725 16.596 1.00 0.42 H new ATOM 0 HD3 LYS A 31 -1.035 0.197 15.147 1.00 0.42 H new ATOM 0 HE2 LYS A 31 0.943 -0.449 16.513 1.00 21.32 H new ATOM 0 HE3 LYS A 31 0.123 0.093 17.964 1.00 21.32 H new ATOM 0 HZ1 LYS A 31 -0.055 -2.276 17.690 1.00 70.32 H new ATOM 0 HZ2 LYS A 31 -1.591 -1.559 17.580 1.00 70.32 H new ATOM 0 HZ3 LYS A 31 -0.797 -2.085 16.174 1.00 70.32 H new ATOM 492 N ASP A 32 3.199 3.278 13.233 1.00 24.31 N ATOM 493 CA ASP A 32 4.429 3.296 12.446 1.00 23.34 C ATOM 494 C ASP A 32 5.153 4.616 12.695 1.00 54.10 C ATOM 495 O ASP A 32 6.377 4.685 12.686 1.00 72.13 O ATOM 496 CB ASP A 32 4.124 3.111 10.955 1.00 74.31 C ATOM 497 CG ASP A 32 5.346 3.268 10.078 1.00 33.10 C ATOM 498 OD1 ASP A 32 6.147 2.313 9.961 1.00 30.35 O ATOM 499 OD2 ASP A 32 5.525 4.345 9.498 1.00 62.20 O ATOM 0 H ASP A 32 2.351 3.416 12.683 1.00 24.31 H new ATOM 0 HA ASP A 32 5.070 2.469 12.752 1.00 23.34 H new ATOM 0 HB2 ASP A 32 3.695 2.121 10.798 1.00 74.31 H new ATOM 0 HB3 ASP A 32 3.370 3.837 10.651 1.00 74.31 H new ATOM 504 N GLY A 33 4.367 5.655 12.919 1.00 34.10 N ATOM 505 CA GLY A 33 4.897 6.937 13.297 1.00 53.20 C ATOM 506 C GLY A 33 4.670 8.008 12.273 1.00 42.23 C ATOM 507 O GLY A 33 5.505 8.211 11.394 1.00 34.24 O ATOM 0 H GLY A 33 3.350 5.626 12.842 1.00 34.10 H new ATOM 0 HA2 GLY A 33 4.443 7.245 14.239 1.00 53.20 H new ATOM 0 HA3 GLY A 33 5.968 6.839 13.477 1.00 53.20 H new ATOM 511 N CYS A 34 3.531 8.677 12.381 1.00 11.42 N ATOM 512 CA CYS A 34 3.173 9.808 11.531 1.00 31.30 C ATOM 513 C CYS A 34 1.780 10.276 11.954 1.00 51.22 C ATOM 514 O CYS A 34 1.229 9.746 12.922 1.00 12.31 O ATOM 515 CB CYS A 34 3.193 9.438 10.033 1.00 51.41 C ATOM 516 SG CYS A 34 3.159 10.893 8.894 1.00 64.54 S ATOM 0 H CYS A 34 2.817 8.447 13.072 1.00 11.42 H new ATOM 0 HA CYS A 34 3.906 10.604 11.657 1.00 31.30 H new ATOM 0 HB2 CYS A 34 4.088 8.850 9.827 1.00 51.41 H new ATOM 0 HB3 CYS A 34 2.336 8.801 9.816 1.00 51.41 H new ATOM 521 N ARG A 35 1.220 11.235 11.255 1.00 3.55 N ATOM 522 CA ARG A 35 -0.071 11.805 11.621 1.00 54.24 C ATOM 523 C ARG A 35 -1.251 11.058 10.974 1.00 51.43 C ATOM 524 O ARG A 35 -2.272 10.810 11.621 1.00 15.02 O ATOM 525 CB ARG A 35 -0.107 13.281 11.223 1.00 74.11 C ATOM 526 CG ARG A 35 -1.386 14.003 11.592 1.00 11.02 C ATOM 527 CD ARG A 35 -1.341 15.443 11.135 1.00 32.32 C ATOM 528 NE ARG A 35 -2.562 16.169 11.481 1.00 23.01 N ATOM 529 CZ ARG A 35 -2.775 17.466 11.219 1.00 65.31 C ATOM 530 NH1 ARG A 35 -1.855 18.183 10.563 1.00 20.40 N ATOM 531 NH2 ARG A 35 -3.909 18.040 11.605 1.00 22.42 N ATOM 0 H ARG A 35 1.637 11.646 10.420 1.00 3.55 H new ATOM 0 HA ARG A 35 -0.181 11.702 12.700 1.00 54.24 H new ATOM 0 HB2 ARG A 35 0.732 13.792 11.696 1.00 74.11 H new ATOM 0 HB3 ARG A 35 0.040 13.357 10.146 1.00 74.11 H new ATOM 0 HG2 ARG A 35 -2.238 13.499 11.136 1.00 11.02 H new ATOM 0 HG3 ARG A 35 -1.533 13.964 12.671 1.00 11.02 H new ATOM 0 HD2 ARG A 35 -0.484 15.940 11.589 1.00 32.32 H new ATOM 0 HD3 ARG A 35 -1.194 15.476 10.055 1.00 32.32 H new ATOM 0 HE ARG A 35 -3.303 15.653 11.955 1.00 23.01 H new ATOM 0 HH11 ARG A 35 -0.986 17.743 10.260 1.00 20.40 H new ATOM 0 HH12 ARG A 35 -2.022 19.170 10.366 1.00 20.40 H new ATOM 0 HH21 ARG A 35 -4.615 17.494 12.099 1.00 22.42 H new ATOM 0 HH22 ARG A 35 -4.074 19.027 11.407 1.00 22.42 H new ATOM 545 N VAL A 36 -1.119 10.703 9.720 1.00 14.34 N ATOM 546 CA VAL A 36 -2.216 10.068 9.009 1.00 31.22 C ATOM 547 C VAL A 36 -1.906 8.618 8.591 1.00 62.34 C ATOM 548 O VAL A 36 -0.978 8.358 7.821 1.00 10.54 O ATOM 549 CB VAL A 36 -2.741 10.949 7.812 1.00 65.34 C ATOM 550 CG1 VAL A 36 -1.614 11.409 6.909 1.00 14.15 C ATOM 551 CG2 VAL A 36 -3.799 10.208 6.995 1.00 2.42 C ATOM 0 H VAL A 36 -0.272 10.839 9.168 1.00 14.34 H new ATOM 0 HA VAL A 36 -3.037 9.996 9.723 1.00 31.22 H new ATOM 0 HB VAL A 36 -3.200 11.833 8.255 1.00 65.34 H new ATOM 0 HG11 VAL A 36 -2.021 12.013 6.098 1.00 14.15 H new ATOM 0 HG12 VAL A 36 -0.906 12.005 7.485 1.00 14.15 H new ATOM 0 HG13 VAL A 36 -1.103 10.540 6.494 1.00 14.15 H new ATOM 0 HG21 VAL A 36 -4.139 10.844 6.178 1.00 2.42 H new ATOM 0 HG22 VAL A 36 -3.369 9.293 6.588 1.00 2.42 H new ATOM 0 HG23 VAL A 36 -4.644 9.958 7.636 1.00 2.42 H new ATOM 561 N PRO A 37 -2.663 7.651 9.146 1.00 15.22 N ATOM 562 CA PRO A 37 -2.512 6.246 8.815 1.00 22.11 C ATOM 563 C PRO A 37 -3.276 5.880 7.531 1.00 70.40 C ATOM 564 O PRO A 37 -4.466 6.197 7.386 1.00 4.24 O ATOM 565 CB PRO A 37 -3.122 5.537 10.027 1.00 5.23 C ATOM 566 CG PRO A 37 -4.167 6.475 10.534 1.00 2.12 C ATOM 567 CD PRO A 37 -3.726 7.869 10.154 1.00 73.04 C ATOM 0 HA PRO A 37 -1.475 5.969 8.623 1.00 22.11 H new ATOM 0 HB2 PRO A 37 -3.555 4.577 9.747 1.00 5.23 H new ATOM 0 HB3 PRO A 37 -2.368 5.336 10.788 1.00 5.23 H new ATOM 0 HG2 PRO A 37 -5.138 6.244 10.096 1.00 2.12 H new ATOM 0 HG3 PRO A 37 -4.275 6.385 11.615 1.00 2.12 H new ATOM 0 HD2 PRO A 37 -4.552 8.450 9.743 1.00 73.04 H new ATOM 0 HD3 PRO A 37 -3.350 8.417 11.018 1.00 73.04 H new ATOM 575 N ALA A 38 -2.598 5.208 6.632 1.00 13.44 N ATOM 576 CA ALA A 38 -3.143 4.784 5.359 1.00 22.52 C ATOM 577 C ALA A 38 -2.125 3.914 4.677 1.00 43.24 C ATOM 578 O ALA A 38 -0.931 4.051 4.933 1.00 40.22 O ATOM 579 CB ALA A 38 -3.464 5.988 4.473 1.00 32.11 C ATOM 0 H ALA A 38 -1.625 4.932 6.767 1.00 13.44 H new ATOM 0 HA ALA A 38 -4.069 4.234 5.528 1.00 22.52 H new ATOM 0 HB1 ALA A 38 -3.872 5.642 3.523 1.00 32.11 H new ATOM 0 HB2 ALA A 38 -4.196 6.623 4.973 1.00 32.11 H new ATOM 0 HB3 ALA A 38 -2.553 6.559 4.291 1.00 32.11 H new ATOM 585 N VAL A 39 -2.556 3.030 3.832 1.00 12.31 N ATOM 586 CA VAL A 39 -1.617 2.225 3.112 1.00 42.14 C ATOM 587 C VAL A 39 -1.448 2.826 1.749 1.00 24.33 C ATOM 588 O VAL A 39 -2.432 3.187 1.096 1.00 21.04 O ATOM 589 CB VAL A 39 -2.035 0.711 3.017 1.00 15.41 C ATOM 590 CG1 VAL A 39 -3.341 0.515 2.277 1.00 42.34 C ATOM 591 CG2 VAL A 39 -0.939 -0.120 2.367 1.00 42.00 C ATOM 0 H VAL A 39 -3.538 2.848 3.625 1.00 12.31 H new ATOM 0 HA VAL A 39 -0.673 2.224 3.656 1.00 42.14 H new ATOM 0 HB VAL A 39 -2.183 0.368 4.041 1.00 15.41 H new ATOM 0 HG11 VAL A 39 -3.583 -0.547 2.240 1.00 42.34 H new ATOM 0 HG12 VAL A 39 -4.137 1.050 2.795 1.00 42.34 H new ATOM 0 HG13 VAL A 39 -3.245 0.901 1.262 1.00 42.34 H new ATOM 0 HG21 VAL A 39 -1.255 -1.162 2.314 1.00 42.00 H new ATOM 0 HG22 VAL A 39 -0.748 0.253 1.361 1.00 42.00 H new ATOM 0 HG23 VAL A 39 -0.027 -0.047 2.960 1.00 42.00 H new ATOM 601 N VAL A 40 -0.233 3.013 1.340 1.00 60.22 N ATOM 602 CA VAL A 40 -0.011 3.545 0.060 1.00 51.11 C ATOM 603 C VAL A 40 0.143 2.395 -0.911 1.00 75.31 C ATOM 604 O VAL A 40 0.840 1.412 -0.626 1.00 2.33 O ATOM 605 CB VAL A 40 1.234 4.486 -0.003 1.00 62.53 C ATOM 606 CG1 VAL A 40 1.235 5.507 1.115 1.00 74.13 C ATOM 607 CG2 VAL A 40 2.548 3.744 -0.095 1.00 64.54 C ATOM 0 H VAL A 40 0.607 2.803 1.880 1.00 60.22 H new ATOM 0 HA VAL A 40 -0.867 4.165 -0.205 1.00 51.11 H new ATOM 0 HB VAL A 40 1.139 5.033 -0.941 1.00 62.53 H new ATOM 0 HG11 VAL A 40 2.119 6.139 1.030 1.00 74.13 H new ATOM 0 HG12 VAL A 40 0.340 6.125 1.044 1.00 74.13 H new ATOM 0 HG13 VAL A 40 1.247 4.994 2.076 1.00 74.13 H new ATOM 0 HG21 VAL A 40 3.368 4.461 -0.135 1.00 64.54 H new ATOM 0 HG22 VAL A 40 2.667 3.105 0.780 1.00 64.54 H new ATOM 0 HG23 VAL A 40 2.557 3.131 -0.996 1.00 64.54 H new ATOM 617 N PHE A 41 -0.541 2.471 -1.983 1.00 4.21 N ATOM 618 CA PHE A 41 -0.406 1.506 -3.011 1.00 45.52 C ATOM 619 C PHE A 41 0.410 2.050 -4.146 1.00 33.51 C ATOM 620 O PHE A 41 0.015 3.021 -4.792 1.00 3.42 O ATOM 621 CB PHE A 41 -1.754 0.984 -3.523 1.00 14.24 C ATOM 622 CG PHE A 41 -2.469 -0.004 -2.625 1.00 63.53 C ATOM 623 CD1 PHE A 41 -1.765 -1.003 -1.960 1.00 21.11 C ATOM 624 CD2 PHE A 41 -3.842 0.042 -2.478 1.00 43.42 C ATOM 625 CE1 PHE A 41 -2.415 -1.925 -1.175 1.00 43.41 C ATOM 626 CE2 PHE A 41 -4.501 -0.888 -1.700 1.00 11.03 C ATOM 627 CZ PHE A 41 -3.780 -1.874 -1.048 1.00 71.15 C ATOM 0 H PHE A 41 -1.218 3.209 -2.179 1.00 4.21 H new ATOM 0 HA PHE A 41 0.114 0.656 -2.570 1.00 45.52 H new ATOM 0 HB2 PHE A 41 -2.412 1.837 -3.688 1.00 14.24 H new ATOM 0 HB3 PHE A 41 -1.594 0.513 -4.493 1.00 14.24 H new ATOM 0 HD1 PHE A 41 -0.691 -1.055 -2.062 1.00 21.11 H new ATOM 0 HD2 PHE A 41 -4.406 0.815 -2.978 1.00 43.42 H new ATOM 0 HE1 PHE A 41 -1.852 -2.689 -0.659 1.00 43.41 H new ATOM 0 HE2 PHE A 41 -5.576 -0.847 -1.600 1.00 11.03 H new ATOM 0 HZ PHE A 41 -4.293 -2.604 -0.439 1.00 71.15 H new ATOM 637 N THR A 42 1.551 1.450 -4.361 1.00 45.14 N ATOM 638 CA THR A 42 2.391 1.779 -5.471 1.00 15.00 C ATOM 639 C THR A 42 1.835 1.064 -6.679 1.00 34.14 C ATOM 640 O THR A 42 2.025 -0.144 -6.829 1.00 32.00 O ATOM 641 CB THR A 42 3.852 1.303 -5.229 1.00 12.41 C ATOM 642 OG1 THR A 42 4.406 1.942 -4.066 1.00 51.22 O ATOM 643 CG2 THR A 42 4.737 1.556 -6.445 1.00 32.54 C ATOM 0 H THR A 42 1.923 0.713 -3.762 1.00 45.14 H new ATOM 0 HA THR A 42 2.408 2.860 -5.612 1.00 15.00 H new ATOM 0 HB THR A 42 3.821 0.227 -5.060 1.00 12.41 H new ATOM 0 HG1 THR A 42 5.325 1.630 -3.928 1.00 51.22 H new ATOM 0 HG21 THR A 42 5.749 1.210 -6.237 1.00 32.54 H new ATOM 0 HG22 THR A 42 4.339 1.016 -7.304 1.00 32.54 H new ATOM 0 HG23 THR A 42 4.757 2.623 -6.665 1.00 32.54 H new ATOM 651 N THR A 43 1.113 1.768 -7.498 1.00 44.14 N ATOM 652 CA THR A 43 0.494 1.174 -8.651 1.00 64.41 C ATOM 653 C THR A 43 1.533 0.839 -9.720 1.00 51.03 C ATOM 654 O THR A 43 2.729 1.159 -9.563 1.00 44.42 O ATOM 655 CB THR A 43 -0.579 2.111 -9.230 1.00 65.22 C ATOM 656 OG1 THR A 43 0.009 3.393 -9.530 1.00 72.12 O ATOM 657 CG2 THR A 43 -1.722 2.287 -8.235 1.00 31.30 C ATOM 0 H THR A 43 0.935 2.766 -7.389 1.00 44.14 H new ATOM 0 HA THR A 43 0.017 0.246 -8.335 1.00 64.41 H new ATOM 0 HB THR A 43 -0.976 1.671 -10.145 1.00 65.22 H new ATOM 0 HG1 THR A 43 -0.676 3.988 -9.900 1.00 72.12 H new ATOM 0 HG21 THR A 43 -2.474 2.953 -8.659 1.00 31.30 H new ATOM 0 HG22 THR A 43 -2.173 1.317 -8.024 1.00 31.30 H new ATOM 0 HG23 THR A 43 -1.337 2.717 -7.310 1.00 31.30 H new ATOM 665 N LEU A 44 1.098 0.198 -10.798 1.00 24.13 N ATOM 666 CA LEU A 44 1.956 -0.110 -11.914 1.00 62.11 C ATOM 667 C LEU A 44 2.496 1.178 -12.516 1.00 53.22 C ATOM 668 O LEU A 44 3.577 1.200 -13.099 1.00 65.12 O ATOM 669 CB LEU A 44 1.176 -0.885 -12.961 1.00 24.24 C ATOM 670 CG LEU A 44 0.627 -2.252 -12.539 1.00 21.32 C ATOM 671 CD1 LEU A 44 -0.159 -2.879 -13.674 1.00 43.02 C ATOM 672 CD2 LEU A 44 1.752 -3.180 -12.095 1.00 4.50 C ATOM 0 H LEU A 44 0.136 -0.120 -10.914 1.00 24.13 H new ATOM 0 HA LEU A 44 2.791 -0.720 -11.570 1.00 62.11 H new ATOM 0 HB2 LEU A 44 0.339 -0.268 -13.287 1.00 24.24 H new ATOM 0 HB3 LEU A 44 1.821 -1.030 -13.827 1.00 24.24 H new ATOM 0 HG LEU A 44 -0.042 -2.101 -11.691 1.00 21.32 H new ATOM 0 HD11 LEU A 44 -0.542 -3.849 -13.359 1.00 43.02 H new ATOM 0 HD12 LEU A 44 -0.992 -2.229 -13.942 1.00 43.02 H new ATOM 0 HD13 LEU A 44 0.492 -3.010 -14.539 1.00 43.02 H new ATOM 0 HD21 LEU A 44 1.335 -4.143 -11.801 1.00 4.50 H new ATOM 0 HD22 LEU A 44 2.451 -3.324 -12.919 1.00 4.50 H new ATOM 0 HD23 LEU A 44 2.276 -2.738 -11.248 1.00 4.50 H new ATOM 684 N ARG A 45 1.725 2.244 -12.339 1.00 14.23 N ATOM 685 CA ARG A 45 2.072 3.588 -12.769 1.00 21.41 C ATOM 686 C ARG A 45 3.312 4.095 -12.023 1.00 33.55 C ATOM 687 O ARG A 45 4.053 4.929 -12.539 1.00 70.52 O ATOM 688 CB ARG A 45 0.890 4.530 -12.500 1.00 20.44 C ATOM 689 CG ARG A 45 1.074 5.984 -12.946 1.00 40.23 C ATOM 690 CD ARG A 45 1.211 6.132 -14.466 1.00 62.14 C ATOM 691 NE ARG A 45 2.452 5.552 -15.015 1.00 22.45 N ATOM 692 CZ ARG A 45 2.651 5.291 -16.315 1.00 73.21 C ATOM 693 NH1 ARG A 45 1.663 5.449 -17.188 1.00 72.45 N ATOM 694 NH2 ARG A 45 3.826 4.850 -16.731 1.00 52.44 N ATOM 0 H ARG A 45 0.816 2.193 -11.879 1.00 14.23 H new ATOM 0 HA ARG A 45 2.295 3.566 -13.836 1.00 21.41 H new ATOM 0 HB2 ARG A 45 0.009 4.127 -12.999 1.00 20.44 H new ATOM 0 HB3 ARG A 45 0.682 4.523 -11.430 1.00 20.44 H new ATOM 0 HG2 ARG A 45 0.223 6.573 -12.604 1.00 40.23 H new ATOM 0 HG3 ARG A 45 1.961 6.396 -12.465 1.00 40.23 H new ATOM 0 HD2 ARG A 45 0.356 5.656 -14.946 1.00 62.14 H new ATOM 0 HD3 ARG A 45 1.172 7.191 -14.723 1.00 62.14 H new ATOM 0 HE ARG A 45 3.207 5.336 -14.364 1.00 22.45 H new ATOM 0 HH11 ARG A 45 0.748 5.770 -16.871 1.00 72.45 H new ATOM 0 HH12 ARG A 45 1.819 5.249 -18.176 1.00 72.45 H new ATOM 0 HH21 ARG A 45 4.583 4.708 -16.063 1.00 52.44 H new ATOM 0 HH22 ARG A 45 3.975 4.652 -17.720 1.00 52.44 H new ATOM 708 N GLY A 46 3.525 3.581 -10.823 1.00 34.33 N ATOM 709 CA GLY A 46 4.665 3.985 -10.026 1.00 63.43 C ATOM 710 C GLY A 46 4.312 5.086 -9.058 1.00 55.30 C ATOM 711 O GLY A 46 5.187 5.666 -8.401 1.00 22.40 O ATOM 0 H GLY A 46 2.923 2.885 -10.383 1.00 34.33 H new ATOM 0 HA2 GLY A 46 5.046 3.125 -9.475 1.00 63.43 H new ATOM 0 HA3 GLY A 46 5.466 4.323 -10.683 1.00 63.43 H new ATOM 715 N ARG A 47 3.039 5.378 -8.958 1.00 42.25 N ATOM 716 CA ARG A 47 2.568 6.415 -8.087 1.00 13.50 C ATOM 717 C ARG A 47 1.989 5.732 -6.855 1.00 72.22 C ATOM 718 O ARG A 47 1.330 4.698 -6.972 1.00 63.21 O ATOM 719 CB ARG A 47 1.478 7.215 -8.819 1.00 21.01 C ATOM 720 CG ARG A 47 1.379 8.703 -8.460 1.00 72.51 C ATOM 721 CD ARG A 47 1.004 8.980 -7.010 1.00 32.00 C ATOM 722 NE ARG A 47 0.914 10.427 -6.750 1.00 73.22 N ATOM 723 CZ ARG A 47 0.522 10.998 -5.597 1.00 62.31 C ATOM 724 NH1 ARG A 47 0.253 10.250 -4.525 1.00 25.51 N ATOM 725 NH2 ARG A 47 0.424 12.319 -5.515 1.00 42.23 N ATOM 0 H ARG A 47 2.304 4.901 -9.480 1.00 42.25 H new ATOM 0 HA ARG A 47 3.366 7.099 -7.799 1.00 13.50 H new ATOM 0 HB2 ARG A 47 1.653 7.132 -9.892 1.00 21.01 H new ATOM 0 HB3 ARG A 47 0.514 6.748 -8.616 1.00 21.01 H new ATOM 0 HG2 ARG A 47 2.336 9.179 -8.672 1.00 72.51 H new ATOM 0 HG3 ARG A 47 0.639 9.172 -9.109 1.00 72.51 H new ATOM 0 HD2 ARG A 47 0.049 8.507 -6.782 1.00 32.00 H new ATOM 0 HD3 ARG A 47 1.747 8.534 -6.348 1.00 32.00 H new ATOM 0 HE ARG A 47 1.172 11.052 -7.513 1.00 73.22 H new ATOM 0 HH11 ARG A 47 0.344 9.235 -4.575 1.00 25.51 H new ATOM 0 HH12 ARG A 47 -0.044 10.693 -3.655 1.00 25.51 H new ATOM 0 HH21 ARG A 47 0.646 12.898 -6.325 1.00 42.23 H new ATOM 0 HH22 ARG A 47 0.127 12.755 -4.642 1.00 42.23 H new ATOM 739 N GLN A 48 2.253 6.282 -5.701 1.00 63.53 N ATOM 740 CA GLN A 48 1.766 5.723 -4.451 1.00 61.23 C ATOM 741 C GLN A 48 0.476 6.429 -4.048 1.00 43.14 C ATOM 742 O GLN A 48 0.460 7.645 -3.863 1.00 13.11 O ATOM 743 CB GLN A 48 2.834 5.878 -3.363 1.00 23.52 C ATOM 744 CG GLN A 48 4.165 5.235 -3.737 1.00 62.35 C ATOM 745 CD GLN A 48 5.246 5.405 -2.687 1.00 32.24 C ATOM 746 OE1 GLN A 48 4.974 5.478 -1.493 1.00 1.20 O ATOM 747 NE2 GLN A 48 6.477 5.490 -3.127 1.00 41.21 N ATOM 0 H GLN A 48 2.810 7.129 -5.591 1.00 63.53 H new ATOM 0 HA GLN A 48 1.558 4.661 -4.579 1.00 61.23 H new ATOM 0 HB2 GLN A 48 2.992 6.938 -3.166 1.00 23.52 H new ATOM 0 HB3 GLN A 48 2.469 5.432 -2.438 1.00 23.52 H new ATOM 0 HG2 GLN A 48 4.007 4.171 -3.912 1.00 62.35 H new ATOM 0 HG3 GLN A 48 4.514 5.664 -4.676 1.00 62.35 H new ATOM 0 HE21 GLN A 48 6.667 5.425 -4.127 1.00 41.21 H new ATOM 0 HE22 GLN A 48 7.246 5.621 -2.469 1.00 41.21 H new ATOM 756 N LEU A 49 -0.599 5.683 -3.954 1.00 63.51 N ATOM 757 CA LEU A 49 -1.919 6.248 -3.620 1.00 53.42 C ATOM 758 C LEU A 49 -2.379 5.818 -2.269 1.00 53.13 C ATOM 759 O LEU A 49 -2.059 4.729 -1.822 1.00 13.21 O ATOM 760 CB LEU A 49 -3.006 5.907 -4.667 1.00 10.30 C ATOM 761 CG LEU A 49 -2.956 6.649 -6.008 1.00 0.20 C ATOM 762 CD1 LEU A 49 -1.680 6.379 -6.742 1.00 30.51 C ATOM 763 CD2 LEU A 49 -4.145 6.281 -6.860 1.00 74.43 C ATOM 0 H LEU A 49 -0.602 4.674 -4.102 1.00 63.51 H new ATOM 0 HA LEU A 49 -1.779 7.329 -3.624 1.00 53.42 H new ATOM 0 HB2 LEU A 49 -2.952 4.838 -4.872 1.00 10.30 H new ATOM 0 HB3 LEU A 49 -3.980 6.096 -4.215 1.00 10.30 H new ATOM 0 HG LEU A 49 -2.993 7.717 -5.795 1.00 0.20 H new ATOM 0 HD11 LEU A 49 -1.682 6.922 -7.687 1.00 30.51 H new ATOM 0 HD12 LEU A 49 -0.835 6.708 -6.136 1.00 30.51 H new ATOM 0 HD13 LEU A 49 -1.592 5.310 -6.938 1.00 30.51 H new ATOM 0 HD21 LEU A 49 -4.093 6.817 -7.808 1.00 74.43 H new ATOM 0 HD22 LEU A 49 -4.139 5.208 -7.049 1.00 74.43 H new ATOM 0 HD23 LEU A 49 -5.063 6.552 -6.340 1.00 74.43 H new ATOM 775 N CYS A 50 -3.132 6.662 -1.632 1.00 74.32 N ATOM 776 CA CYS A 50 -3.639 6.392 -0.314 1.00 20.12 C ATOM 777 C CYS A 50 -4.867 5.474 -0.395 1.00 50.14 C ATOM 778 O CYS A 50 -5.846 5.801 -1.074 1.00 53.35 O ATOM 779 CB CYS A 50 -4.060 7.705 0.316 1.00 62.01 C ATOM 780 SG CYS A 50 -2.833 9.043 0.201 1.00 30.23 S ATOM 0 H CYS A 50 -3.416 7.565 -2.012 1.00 74.32 H new ATOM 0 HA CYS A 50 -2.864 5.905 0.278 1.00 20.12 H new ATOM 0 HB2 CYS A 50 -4.984 8.038 -0.158 1.00 62.01 H new ATOM 0 HB3 CYS A 50 -4.286 7.530 1.368 1.00 62.01 H new ATOM 785 N ALA A 51 -4.822 4.341 0.279 1.00 52.42 N ATOM 786 CA ALA A 51 -5.963 3.447 0.327 1.00 72.43 C ATOM 787 C ALA A 51 -6.318 3.092 1.776 1.00 25.24 C ATOM 788 O ALA A 51 -5.443 3.128 2.662 1.00 21.22 O ATOM 789 CB ALA A 51 -5.741 2.222 -0.541 1.00 64.54 C ATOM 0 H ALA A 51 -4.008 4.018 0.801 1.00 52.42 H new ATOM 0 HA ALA A 51 -6.826 3.966 -0.091 1.00 72.43 H new ATOM 0 HB1 ALA A 51 -6.614 1.572 -0.483 1.00 64.54 H new ATOM 0 HB2 ALA A 51 -5.587 2.532 -1.575 1.00 64.54 H new ATOM 0 HB3 ALA A 51 -4.862 1.681 -0.189 1.00 64.54 H new ATOM 795 N PRO A 52 -7.614 2.772 2.050 1.00 31.13 N ATOM 796 CA PRO A 52 -8.115 2.556 3.418 1.00 32.44 C ATOM 797 C PRO A 52 -7.543 1.308 4.097 1.00 73.21 C ATOM 798 O PRO A 52 -7.826 0.191 3.694 1.00 5.12 O ATOM 799 CB PRO A 52 -9.618 2.394 3.208 1.00 12.45 C ATOM 800 CG PRO A 52 -9.731 1.850 1.829 1.00 15.54 C ATOM 801 CD PRO A 52 -8.693 2.562 1.047 1.00 62.44 C ATOM 0 HA PRO A 52 -7.828 3.375 4.077 1.00 32.44 H new ATOM 0 HB2 PRO A 52 -10.053 1.715 3.942 1.00 12.45 H new ATOM 0 HB3 PRO A 52 -10.140 3.346 3.306 1.00 12.45 H new ATOM 0 HG2 PRO A 52 -9.565 0.773 1.815 1.00 15.54 H new ATOM 0 HG3 PRO A 52 -10.725 2.025 1.416 1.00 15.54 H new ATOM 0 HD2 PRO A 52 -8.348 1.970 0.199 1.00 62.44 H new ATOM 0 HD3 PRO A 52 -9.064 3.506 0.647 1.00 62.44 H new ATOM 809 N PRO A 53 -6.758 1.485 5.155 1.00 32.31 N ATOM 810 CA PRO A 53 -6.139 0.365 5.861 1.00 2.12 C ATOM 811 C PRO A 53 -7.158 -0.436 6.681 1.00 60.33 C ATOM 812 O PRO A 53 -6.898 -1.571 7.097 1.00 50.42 O ATOM 813 CB PRO A 53 -5.124 1.052 6.781 1.00 13.32 C ATOM 814 CG PRO A 53 -5.681 2.407 7.020 1.00 45.44 C ATOM 815 CD PRO A 53 -6.411 2.788 5.761 1.00 75.50 C ATOM 0 HA PRO A 53 -5.694 -0.359 5.179 1.00 2.12 H new ATOM 0 HB2 PRO A 53 -5.004 0.504 7.715 1.00 13.32 H new ATOM 0 HB3 PRO A 53 -4.141 1.106 6.314 1.00 13.32 H new ATOM 0 HG2 PRO A 53 -6.356 2.405 7.876 1.00 45.44 H new ATOM 0 HG3 PRO A 53 -4.887 3.121 7.241 1.00 45.44 H new ATOM 0 HD2 PRO A 53 -7.301 3.380 5.976 1.00 75.50 H new ATOM 0 HD3 PRO A 53 -5.784 3.384 5.098 1.00 75.50 H new ATOM 823 N ASP A 54 -8.324 0.150 6.892 1.00 55.14 N ATOM 824 CA ASP A 54 -9.348 -0.478 7.702 1.00 20.41 C ATOM 825 C ASP A 54 -10.463 -1.072 6.862 1.00 24.32 C ATOM 826 O ASP A 54 -11.482 -1.512 7.399 1.00 53.51 O ATOM 827 CB ASP A 54 -9.926 0.499 8.735 1.00 45.35 C ATOM 828 CG ASP A 54 -8.886 1.013 9.698 1.00 21.44 C ATOM 829 OD1 ASP A 54 -8.532 0.288 10.658 1.00 34.11 O ATOM 830 OD2 ASP A 54 -8.406 2.151 9.521 1.00 62.44 O ATOM 0 H ASP A 54 -8.583 1.061 6.512 1.00 55.14 H new ATOM 0 HA ASP A 54 -8.860 -1.296 8.232 1.00 20.41 H new ATOM 0 HB2 ASP A 54 -10.382 1.342 8.216 1.00 45.35 H new ATOM 0 HB3 ASP A 54 -10.719 0.002 9.294 1.00 45.35 H new ATOM 835 N GLN A 55 -10.291 -1.106 5.559 1.00 24.44 N ATOM 836 CA GLN A 55 -11.297 -1.716 4.714 1.00 22.13 C ATOM 837 C GLN A 55 -10.875 -3.103 4.250 1.00 70.41 C ATOM 838 O GLN A 55 -9.765 -3.285 3.744 1.00 50.14 O ATOM 839 CB GLN A 55 -11.713 -0.834 3.541 1.00 1.13 C ATOM 840 CG GLN A 55 -12.492 0.411 3.947 1.00 40.12 C ATOM 841 CD GLN A 55 -12.932 1.236 2.752 1.00 43.02 C ATOM 842 OE1 GLN A 55 -13.167 0.704 1.664 1.00 43.24 O ATOM 843 NE2 GLN A 55 -13.037 2.524 2.936 1.00 25.25 N ATOM 0 H GLN A 55 -9.481 -0.727 5.068 1.00 24.44 H new ATOM 0 HA GLN A 55 -12.185 -1.828 5.337 1.00 22.13 H new ATOM 0 HB2 GLN A 55 -10.820 -0.529 2.994 1.00 1.13 H new ATOM 0 HB3 GLN A 55 -12.321 -1.423 2.855 1.00 1.13 H new ATOM 0 HG2 GLN A 55 -13.369 0.115 4.523 1.00 40.12 H new ATOM 0 HG3 GLN A 55 -11.873 1.026 4.601 1.00 40.12 H new ATOM 0 HE21 GLN A 55 -12.834 2.927 3.851 1.00 25.25 H new ATOM 0 HE22 GLN A 55 -13.322 3.128 2.165 1.00 25.25 H new ATOM 852 N PRO A 56 -11.770 -4.099 4.433 1.00 45.01 N ATOM 853 CA PRO A 56 -11.522 -5.515 4.089 1.00 74.34 C ATOM 854 C PRO A 56 -10.937 -5.758 2.688 1.00 0.14 C ATOM 855 O PRO A 56 -10.109 -6.643 2.513 1.00 61.12 O ATOM 856 CB PRO A 56 -12.908 -6.143 4.183 1.00 62.20 C ATOM 857 CG PRO A 56 -13.619 -5.330 5.198 1.00 71.31 C ATOM 858 CD PRO A 56 -13.115 -3.924 5.030 1.00 40.54 C ATOM 0 HA PRO A 56 -10.769 -5.935 4.756 1.00 74.34 H new ATOM 0 HB2 PRO A 56 -13.422 -6.115 3.222 1.00 62.20 H new ATOM 0 HB3 PRO A 56 -12.850 -7.189 4.483 1.00 62.20 H new ATOM 0 HG2 PRO A 56 -14.698 -5.378 5.050 1.00 71.31 H new ATOM 0 HG3 PRO A 56 -13.418 -5.699 6.204 1.00 71.31 H new ATOM 0 HD2 PRO A 56 -13.768 -3.340 4.381 1.00 40.54 H new ATOM 0 HD3 PRO A 56 -13.064 -3.401 5.985 1.00 40.54 H new ATOM 866 N TRP A 57 -11.353 -4.975 1.697 1.00 13.11 N ATOM 867 CA TRP A 57 -10.858 -5.190 0.332 1.00 75.02 C ATOM 868 C TRP A 57 -9.335 -4.984 0.260 1.00 44.50 C ATOM 869 O TRP A 57 -8.655 -5.596 -0.563 1.00 2.20 O ATOM 870 CB TRP A 57 -11.595 -4.303 -0.718 1.00 61.20 C ATOM 871 CG TRP A 57 -11.277 -2.823 -0.678 1.00 14.14 C ATOM 872 CD1 TRP A 57 -11.863 -1.856 0.090 1.00 75.31 C ATOM 873 CD2 TRP A 57 -10.297 -2.152 -1.477 1.00 44.24 C ATOM 874 NE1 TRP A 57 -11.290 -0.637 -0.176 1.00 2.15 N ATOM 875 CE2 TRP A 57 -10.328 -0.795 -1.132 1.00 64.05 C ATOM 876 CE3 TRP A 57 -9.387 -2.575 -2.445 1.00 42.14 C ATOM 877 CZ2 TRP A 57 -9.486 0.138 -1.720 1.00 74.51 C ATOM 878 CZ3 TRP A 57 -8.559 -1.641 -3.023 1.00 25.31 C ATOM 879 CH2 TRP A 57 -8.612 -0.303 -2.656 1.00 22.51 C ATOM 0 H TRP A 57 -12.013 -4.205 1.802 1.00 13.11 H new ATOM 0 HA TRP A 57 -11.078 -6.226 0.076 1.00 75.02 H new ATOM 0 HB2 TRP A 57 -11.356 -4.679 -1.713 1.00 61.20 H new ATOM 0 HB3 TRP A 57 -12.669 -4.427 -0.579 1.00 61.20 H new ATOM 0 HD1 TRP A 57 -12.659 -2.026 0.800 1.00 75.31 H new ATOM 0 HE1 TRP A 57 -11.542 0.245 0.269 1.00 2.15 H new ATOM 0 HE3 TRP A 57 -9.333 -3.614 -2.735 1.00 42.14 H new ATOM 0 HZ2 TRP A 57 -9.526 1.181 -1.441 1.00 74.51 H new ATOM 0 HZ3 TRP A 57 -7.853 -1.955 -3.778 1.00 25.31 H new ATOM 0 HH2 TRP A 57 -7.942 0.401 -3.127 1.00 22.51 H new ATOM 890 N VAL A 58 -8.817 -4.161 1.160 1.00 72.14 N ATOM 891 CA VAL A 58 -7.409 -3.834 1.212 1.00 51.34 C ATOM 892 C VAL A 58 -6.578 -4.932 1.894 1.00 72.22 C ATOM 893 O VAL A 58 -5.517 -5.307 1.397 1.00 72.02 O ATOM 894 CB VAL A 58 -7.175 -2.449 1.896 1.00 0.51 C ATOM 895 CG1 VAL A 58 -5.704 -2.186 2.142 1.00 40.21 C ATOM 896 CG2 VAL A 58 -7.736 -1.340 1.027 1.00 71.53 C ATOM 0 H VAL A 58 -9.373 -3.699 1.880 1.00 72.14 H new ATOM 0 HA VAL A 58 -7.064 -3.768 0.180 1.00 51.34 H new ATOM 0 HB VAL A 58 -7.687 -2.470 2.858 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -5.583 -1.213 2.619 1.00 40.21 H new ATOM 0 HG12 VAL A 58 -5.299 -2.962 2.792 1.00 40.21 H new ATOM 0 HG13 VAL A 58 -5.169 -2.193 1.192 1.00 40.21 H new ATOM 0 HG21 VAL A 58 -7.569 -0.378 1.512 1.00 71.53 H new ATOM 0 HG22 VAL A 58 -7.237 -1.350 0.058 1.00 71.53 H new ATOM 0 HG23 VAL A 58 -8.806 -1.494 0.886 1.00 71.53 H new ATOM 906 N GLU A 59 -7.070 -5.484 2.987 1.00 61.32 N ATOM 907 CA GLU A 59 -6.286 -6.457 3.751 1.00 72.32 C ATOM 908 C GLU A 59 -5.966 -7.745 2.977 1.00 2.11 C ATOM 909 O GLU A 59 -4.962 -8.406 3.246 1.00 0.10 O ATOM 910 CB GLU A 59 -6.867 -6.704 5.168 1.00 5.41 C ATOM 911 CG GLU A 59 -8.314 -7.218 5.263 1.00 55.34 C ATOM 912 CD GLU A 59 -8.496 -8.661 4.831 1.00 33.50 C ATOM 913 OE1 GLU A 59 -8.042 -9.566 5.556 1.00 24.14 O ATOM 914 OE2 GLU A 59 -9.109 -8.917 3.788 1.00 13.13 O ATOM 0 H GLU A 59 -7.995 -5.284 3.368 1.00 61.32 H new ATOM 0 HA GLU A 59 -5.312 -5.994 3.907 1.00 72.32 H new ATOM 0 HB2 GLU A 59 -6.222 -7.421 5.676 1.00 5.41 H new ATOM 0 HB3 GLU A 59 -6.805 -5.769 5.725 1.00 5.41 H new ATOM 0 HG2 GLU A 59 -8.657 -7.114 6.292 1.00 55.34 H new ATOM 0 HG3 GLU A 59 -8.953 -6.584 4.648 1.00 55.34 H new ATOM 921 N ARG A 60 -6.795 -8.069 2.012 1.00 0.01 N ATOM 922 CA ARG A 60 -6.615 -9.243 1.208 1.00 64.34 C ATOM 923 C ARG A 60 -5.567 -8.999 0.092 1.00 72.31 C ATOM 924 O ARG A 60 -4.723 -9.857 -0.179 1.00 74.25 O ATOM 925 CB ARG A 60 -7.960 -9.643 0.624 1.00 14.12 C ATOM 926 CG ARG A 60 -7.951 -10.907 -0.182 1.00 21.13 C ATOM 927 CD ARG A 60 -7.582 -12.116 0.671 1.00 55.52 C ATOM 928 NE ARG A 60 -7.617 -13.373 -0.088 1.00 32.51 N ATOM 929 CZ ARG A 60 -7.288 -14.579 0.409 1.00 20.32 C ATOM 930 NH1 ARG A 60 -6.882 -14.699 1.677 1.00 41.40 N ATOM 931 NH2 ARG A 60 -7.377 -15.663 -0.364 1.00 72.42 N ATOM 0 H ARG A 60 -7.617 -7.518 1.766 1.00 0.01 H new ATOM 0 HA ARG A 60 -6.234 -10.055 1.827 1.00 64.34 H new ATOM 0 HB2 ARG A 60 -8.674 -9.755 1.440 1.00 14.12 H new ATOM 0 HB3 ARG A 60 -8.321 -8.831 -0.006 1.00 14.12 H new ATOM 0 HG2 ARG A 60 -8.934 -11.062 -0.627 1.00 21.13 H new ATOM 0 HG3 ARG A 60 -7.241 -10.810 -1.003 1.00 21.13 H new ATOM 0 HD2 ARG A 60 -6.584 -11.973 1.085 1.00 55.52 H new ATOM 0 HD3 ARG A 60 -8.270 -12.185 1.514 1.00 55.52 H new ATOM 0 HE ARG A 60 -7.912 -13.328 -1.063 1.00 32.51 H new ATOM 0 HH11 ARG A 60 -6.820 -13.874 2.273 1.00 41.40 H new ATOM 0 HH12 ARG A 60 -6.634 -15.616 2.048 1.00 41.40 H new ATOM 0 HH21 ARG A 60 -7.694 -15.576 -1.330 1.00 72.42 H new ATOM 0 HH22 ARG A 60 -7.128 -16.578 0.011 1.00 72.42 H new ATOM 945 N ILE A 61 -5.619 -7.824 -0.531 1.00 71.14 N ATOM 946 CA ILE A 61 -4.662 -7.470 -1.596 1.00 53.44 C ATOM 947 C ILE A 61 -3.268 -7.200 -1.042 1.00 73.31 C ATOM 948 O ILE A 61 -2.264 -7.462 -1.710 1.00 23.41 O ATOM 949 CB ILE A 61 -5.155 -6.305 -2.482 1.00 55.44 C ATOM 950 CG1 ILE A 61 -5.670 -5.165 -1.602 1.00 51.44 C ATOM 951 CG2 ILE A 61 -6.204 -6.789 -3.493 1.00 30.22 C ATOM 952 CD1 ILE A 61 -6.156 -3.966 -2.347 1.00 22.13 C ATOM 0 H ILE A 61 -6.306 -7.099 -0.324 1.00 71.14 H new ATOM 0 HA ILE A 61 -4.594 -8.344 -2.243 1.00 53.44 H new ATOM 0 HB ILE A 61 -4.320 -5.919 -3.066 1.00 55.44 H new ATOM 0 HG12 ILE A 61 -6.482 -5.543 -0.982 1.00 51.44 H new ATOM 0 HG13 ILE A 61 -4.871 -4.857 -0.928 1.00 51.44 H new ATOM 0 HG21 ILE A 61 -6.535 -5.949 -4.104 1.00 30.22 H new ATOM 0 HG22 ILE A 61 -5.766 -7.554 -4.134 1.00 30.22 H new ATOM 0 HG23 ILE A 61 -7.057 -7.208 -2.960 1.00 30.22 H new ATOM 0 HD11 ILE A 61 -6.501 -3.213 -1.639 1.00 22.13 H new ATOM 0 HD12 ILE A 61 -5.343 -3.556 -2.946 1.00 22.13 H new ATOM 0 HD13 ILE A 61 -6.980 -4.253 -3.001 1.00 22.13 H new ATOM 964 N ILE A 62 -3.212 -6.691 0.189 1.00 51.54 N ATOM 965 CA ILE A 62 -1.942 -6.517 0.903 1.00 53.32 C ATOM 966 C ILE A 62 -1.195 -7.852 0.974 1.00 55.10 C ATOM 967 O ILE A 62 0.014 -7.911 0.762 1.00 40.43 O ATOM 968 CB ILE A 62 -2.156 -5.967 2.351 1.00 21.21 C ATOM 969 CG1 ILE A 62 -2.711 -4.540 2.312 1.00 22.22 C ATOM 970 CG2 ILE A 62 -0.869 -6.025 3.172 1.00 15.32 C ATOM 971 CD1 ILE A 62 -2.943 -3.934 3.682 1.00 61.14 C ATOM 0 H ILE A 62 -4.032 -6.391 0.715 1.00 51.54 H new ATOM 0 HA ILE A 62 -1.354 -5.787 0.347 1.00 53.32 H new ATOM 0 HB ILE A 62 -2.887 -6.609 2.842 1.00 21.21 H new ATOM 0 HG12 ILE A 62 -2.019 -3.906 1.758 1.00 22.22 H new ATOM 0 HG13 ILE A 62 -3.652 -4.541 1.762 1.00 22.22 H new ATOM 0 HG21 ILE A 62 -1.057 -5.634 4.172 1.00 15.32 H new ATOM 0 HG22 ILE A 62 -0.530 -7.058 3.244 1.00 15.32 H new ATOM 0 HG23 ILE A 62 -0.100 -5.424 2.687 1.00 15.32 H new ATOM 0 HD11 ILE A 62 -3.336 -2.923 3.571 1.00 61.14 H new ATOM 0 HD12 ILE A 62 -3.659 -4.544 4.233 1.00 61.14 H new ATOM 0 HD13 ILE A 62 -2.001 -3.899 4.229 1.00 61.14 H new ATOM 983 N GLN A 63 -1.940 -8.924 1.235 1.00 72.33 N ATOM 984 CA GLN A 63 -1.371 -10.261 1.343 1.00 51.55 C ATOM 985 C GLN A 63 -0.724 -10.664 0.039 1.00 32.01 C ATOM 986 O GLN A 63 0.364 -11.215 0.029 1.00 23.43 O ATOM 987 CB GLN A 63 -2.436 -11.289 1.715 1.00 23.43 C ATOM 988 CG GLN A 63 -3.182 -10.979 2.991 1.00 25.45 C ATOM 989 CD GLN A 63 -2.278 -10.829 4.200 1.00 71.50 C ATOM 990 OE1 GLN A 63 -1.208 -11.448 4.289 1.00 14.25 O ATOM 991 NE2 GLN A 63 -2.696 -10.008 5.131 1.00 54.24 N ATOM 0 H GLN A 63 -2.950 -8.889 1.377 1.00 72.33 H new ATOM 0 HA GLN A 63 -0.620 -10.235 2.132 1.00 51.55 H new ATOM 0 HB2 GLN A 63 -3.153 -11.363 0.898 1.00 23.43 H new ATOM 0 HB3 GLN A 63 -1.962 -12.266 1.813 1.00 23.43 H new ATOM 0 HG2 GLN A 63 -3.750 -10.059 2.856 1.00 25.45 H new ATOM 0 HG3 GLN A 63 -3.903 -11.773 3.183 1.00 25.45 H new ATOM 0 HE21 GLN A 63 -3.583 -9.518 5.018 1.00 54.24 H new ATOM 0 HE22 GLN A 63 -2.134 -9.859 5.969 1.00 54.24 H new ATOM 1000 N ARG A 64 -1.399 -10.355 -1.064 1.00 33.40 N ATOM 1001 CA ARG A 64 -0.904 -10.656 -2.395 1.00 51.11 C ATOM 1002 C ARG A 64 0.441 -9.990 -2.618 1.00 43.24 C ATOM 1003 O ARG A 64 1.385 -10.609 -3.131 1.00 55.32 O ATOM 1004 CB ARG A 64 -1.908 -10.187 -3.446 1.00 33.10 C ATOM 1005 CG ARG A 64 -3.266 -10.855 -3.349 1.00 33.24 C ATOM 1006 CD ARG A 64 -3.145 -12.355 -3.521 1.00 23.13 C ATOM 1007 NE ARG A 64 -4.431 -13.030 -3.404 1.00 60.23 N ATOM 1008 CZ ARG A 64 -4.594 -14.355 -3.429 1.00 34.01 C ATOM 1009 NH1 ARG A 64 -3.533 -15.165 -3.544 1.00 43.52 N ATOM 1010 NH2 ARG A 64 -5.811 -14.869 -3.335 1.00 71.13 N ATOM 0 H ARG A 64 -2.306 -9.888 -1.056 1.00 33.40 H new ATOM 0 HA ARG A 64 -0.777 -11.735 -2.488 1.00 51.11 H new ATOM 0 HB2 ARG A 64 -2.038 -9.109 -3.352 1.00 33.10 H new ATOM 0 HB3 ARG A 64 -1.494 -10.373 -4.437 1.00 33.10 H new ATOM 0 HG2 ARG A 64 -3.717 -10.631 -2.382 1.00 33.24 H new ATOM 0 HG3 ARG A 64 -3.930 -10.450 -4.112 1.00 33.24 H new ATOM 0 HD2 ARG A 64 -2.710 -12.573 -4.496 1.00 23.13 H new ATOM 0 HD3 ARG A 64 -2.460 -12.750 -2.771 1.00 23.13 H new ATOM 0 HE ARG A 64 -5.264 -12.451 -3.296 1.00 60.23 H new ATOM 0 HH11 ARG A 64 -2.595 -14.770 -3.613 1.00 43.52 H new ATOM 0 HH12 ARG A 64 -3.663 -16.176 -3.563 1.00 43.52 H new ATOM 0 HH21 ARG A 64 -6.619 -14.253 -3.244 1.00 71.13 H new ATOM 0 HH22 ARG A 64 -5.940 -15.881 -3.354 1.00 71.13 H new ATOM 1024 N LEU A 65 0.539 -8.746 -2.206 1.00 33.54 N ATOM 1025 CA LEU A 65 1.772 -8.011 -2.323 1.00 55.14 C ATOM 1026 C LEU A 65 2.835 -8.557 -1.400 1.00 64.32 C ATOM 1027 O LEU A 65 3.984 -8.648 -1.779 1.00 33.14 O ATOM 1028 CB LEU A 65 1.557 -6.534 -2.080 1.00 13.31 C ATOM 1029 CG LEU A 65 0.634 -5.830 -3.058 1.00 53.01 C ATOM 1030 CD1 LEU A 65 0.538 -4.367 -2.715 1.00 23.42 C ATOM 1031 CD2 LEU A 65 1.129 -6.012 -4.478 1.00 33.20 C ATOM 0 H LEU A 65 -0.228 -8.222 -1.785 1.00 33.54 H new ATOM 0 HA LEU A 65 2.125 -8.137 -3.347 1.00 55.14 H new ATOM 0 HB2 LEU A 65 1.156 -6.405 -1.075 1.00 13.31 H new ATOM 0 HB3 LEU A 65 2.527 -6.037 -2.103 1.00 13.31 H new ATOM 0 HG LEU A 65 -0.360 -6.272 -2.983 1.00 53.01 H new ATOM 0 HD11 LEU A 65 -0.126 -3.870 -3.422 1.00 23.42 H new ATOM 0 HD12 LEU A 65 0.142 -4.255 -1.705 1.00 23.42 H new ATOM 0 HD13 LEU A 65 1.528 -3.915 -2.769 1.00 23.42 H new ATOM 0 HD21 LEU A 65 0.456 -5.501 -5.166 1.00 33.20 H new ATOM 0 HD22 LEU A 65 2.130 -5.592 -4.571 1.00 33.20 H new ATOM 0 HD23 LEU A 65 1.158 -7.074 -4.720 1.00 33.20 H new ATOM 1043 N GLN A 66 2.454 -8.944 -0.197 1.00 44.32 N ATOM 1044 CA GLN A 66 3.417 -9.509 0.744 1.00 1.35 C ATOM 1045 C GLN A 66 3.982 -10.828 0.230 1.00 62.05 C ATOM 1046 O GLN A 66 5.193 -11.052 0.277 1.00 42.20 O ATOM 1047 CB GLN A 66 2.819 -9.665 2.143 1.00 53.10 C ATOM 1048 CG GLN A 66 2.433 -8.344 2.774 1.00 22.52 C ATOM 1049 CD GLN A 66 1.877 -8.470 4.177 1.00 41.52 C ATOM 1050 OE1 GLN A 66 1.235 -9.570 4.472 1.00 75.40 O flip ATOM 1051 NE2 GLN A 66 2.031 -7.559 4.997 1.00 12.31 N flip ATOM 0 H GLN A 66 1.498 -8.881 0.153 1.00 44.32 H new ATOM 0 HA GLN A 66 4.244 -8.803 0.825 1.00 1.35 H new ATOM 0 HB2 GLN A 66 1.938 -10.305 2.086 1.00 53.10 H new ATOM 0 HB3 GLN A 66 3.540 -10.171 2.785 1.00 53.10 H new ATOM 0 HG2 GLN A 66 3.309 -7.695 2.798 1.00 22.52 H new ATOM 0 HG3 GLN A 66 1.691 -7.855 2.143 1.00 22.52 H new ATOM 0 HE21 GLN A 66 2.538 -6.714 4.732 1.00 12.31 H new ATOM 0 HE22 GLN A 66 1.652 -7.651 5.939 1.00 12.31 H new ATOM 1060 N ARG A 67 3.110 -11.672 -0.305 1.00 15.02 N ATOM 1061 CA ARG A 67 3.514 -12.970 -0.858 1.00 35.33 C ATOM 1062 C ARG A 67 4.445 -12.797 -2.047 1.00 62.35 C ATOM 1063 O ARG A 67 5.350 -13.607 -2.274 1.00 75.31 O ATOM 1064 CB ARG A 67 2.290 -13.803 -1.260 1.00 10.11 C ATOM 1065 CG ARG A 67 1.369 -14.116 -0.101 1.00 65.13 C ATOM 1066 CD ARG A 67 0.193 -14.999 -0.510 1.00 3.24 C ATOM 1067 NE ARG A 67 0.631 -16.307 -1.013 1.00 43.13 N ATOM 1068 CZ ARG A 67 -0.173 -17.334 -1.315 1.00 3.22 C ATOM 1069 NH1 ARG A 67 -1.489 -17.242 -1.133 1.00 22.12 N ATOM 1070 NH2 ARG A 67 0.350 -18.460 -1.777 1.00 60.13 N ATOM 0 H ARG A 67 2.110 -11.484 -0.371 1.00 15.02 H new ATOM 0 HA ARG A 67 4.054 -13.504 -0.076 1.00 35.33 H new ATOM 0 HB2 ARG A 67 1.729 -13.266 -2.025 1.00 10.11 H new ATOM 0 HB3 ARG A 67 2.627 -14.737 -1.709 1.00 10.11 H new ATOM 0 HG2 ARG A 67 1.936 -14.614 0.685 1.00 65.13 H new ATOM 0 HG3 ARG A 67 0.990 -13.184 0.320 1.00 65.13 H new ATOM 0 HD2 ARG A 67 -0.466 -15.143 0.346 1.00 3.24 H new ATOM 0 HD3 ARG A 67 -0.390 -14.492 -1.279 1.00 3.24 H new ATOM 0 HE ARG A 67 1.633 -16.445 -1.143 1.00 43.13 H new ATOM 0 HH11 ARG A 67 -1.893 -16.383 -0.760 1.00 22.12 H new ATOM 0 HH12 ARG A 67 -2.092 -18.030 -1.366 1.00 22.12 H new ATOM 0 HH21 ARG A 67 1.359 -18.541 -1.901 1.00 60.13 H new ATOM 0 HH22 ARG A 67 -0.257 -19.247 -2.009 1.00 60.13 H new