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 Set 1.1: A 63 GLN : amide:sc= -0.293 X(o=-0.56,f=-0.27) USER MOD Set 1.2: A 66 GLN : amide:sc= -0.271 K(o=-0.56,f=-2!) USER MOD Set 2.1: A 26 HIS : no HE2:sc= 0.861 K(o=1.6,f=-5.1!) USER MOD Set 2.2: A 48 GLN : amide:sc= 0.756 K(o=1.6,f=-2.1) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00583 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) 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= -2.35! C(o=-2.4!,f=-4.2!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0373 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.716 USER MOD Single : A 43 THR OG1 : rot 180:sc=0.000659 USER MOD Single : A 55 GLN : amide:sc= -0.384 X(o=-0.38,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.434 9.359 3.817 1.00 51.02 N ATOM 88 CA CYS A 8 3.156 8.954 4.228 1.00 62.03 C ATOM 89 C CYS A 8 2.090 9.534 3.300 1.00 40.10 C ATOM 90 O CYS A 8 2.402 10.341 2.419 1.00 0.45 O ATOM 91 CB CYS A 8 2.933 9.353 5.668 1.00 15.12 C ATOM 92 SG CYS A 8 4.077 8.533 6.847 1.00 62.31 S ATOM 0 HA CYS A 8 3.079 7.868 4.167 1.00 62.03 H new ATOM 0 HB2 CYS A 8 3.046 10.433 5.758 1.00 15.12 H new ATOM 0 HB3 CYS A 8 1.906 9.115 5.947 1.00 15.12 H new ATOM 97 N CYS A 9 0.851 9.138 3.483 1.00 51.42 N ATOM 98 CA CYS A 9 -0.190 9.594 2.599 1.00 12.42 C ATOM 99 C CYS A 9 -1.059 10.601 3.317 1.00 74.30 C ATOM 100 O CYS A 9 -0.817 10.894 4.471 1.00 61.53 O ATOM 101 CB CYS A 9 -1.021 8.428 2.143 1.00 54.01 C ATOM 102 SG CYS A 9 -1.433 8.499 0.384 1.00 41.11 S ATOM 0 H CYS A 9 0.545 8.510 4.226 1.00 51.42 H new ATOM 0 HA CYS A 9 0.260 10.068 1.726 1.00 12.42 H new ATOM 0 HB2 CYS A 9 -0.482 7.503 2.347 1.00 54.01 H new ATOM 0 HB3 CYS A 9 -1.942 8.395 2.725 1.00 54.01 H new ATOM 107 N LEU A 10 -2.072 11.123 2.644 1.00 31.23 N ATOM 108 CA LEU A 10 -2.922 12.129 3.249 1.00 65.51 C ATOM 109 C LEU A 10 -4.383 11.725 3.393 1.00 74.02 C ATOM 110 O LEU A 10 -4.944 11.808 4.479 1.00 33.42 O ATOM 111 CB LEU A 10 -2.840 13.464 2.522 1.00 44.10 C ATOM 112 CG LEU A 10 -1.517 14.223 2.614 1.00 23.44 C ATOM 113 CD1 LEU A 10 -0.417 13.634 1.736 1.00 73.42 C ATOM 114 CD2 LEU A 10 -1.753 15.662 2.328 1.00 71.43 C ATOM 0 H LEU A 10 -2.322 10.868 1.688 1.00 31.23 H new ATOM 0 HA LEU A 10 -2.520 12.233 4.257 1.00 65.51 H new ATOM 0 HB2 LEU A 10 -3.058 13.290 1.468 1.00 44.10 H new ATOM 0 HB3 LEU A 10 -3.629 14.109 2.909 1.00 44.10 H new ATOM 0 HG LEU A 10 -1.144 14.118 3.633 1.00 23.44 H new ATOM 0 HD11 LEU A 10 0.494 14.222 1.850 1.00 73.42 H new ATOM 0 HD12 LEU A 10 -0.224 12.604 2.036 1.00 73.42 H new ATOM 0 HD13 LEU A 10 -0.734 13.655 0.693 1.00 73.42 H new ATOM 0 HD21 LEU A 10 -0.810 16.205 2.393 1.00 71.43 H new ATOM 0 HD22 LEU A 10 -2.166 15.771 1.325 1.00 71.43 H new ATOM 0 HD23 LEU A 10 -2.456 16.067 3.056 1.00 71.43 H new ATOM 126 N SER A 11 -5.003 11.272 2.323 1.00 11.31 N ATOM 127 CA SER A 11 -6.454 11.048 2.351 1.00 55.25 C ATOM 128 C SER A 11 -6.872 9.980 1.365 1.00 72.32 C ATOM 129 O SER A 11 -6.391 9.971 0.244 1.00 52.31 O ATOM 130 CB SER A 11 -7.159 12.382 2.025 1.00 50.32 C ATOM 131 OG SER A 11 -6.640 12.947 0.808 1.00 21.12 O ATOM 0 H SER A 11 -4.548 11.053 1.437 1.00 11.31 H new ATOM 0 HA SER A 11 -6.741 10.699 3.343 1.00 55.25 H new ATOM 0 HB2 SER A 11 -8.232 12.218 1.927 1.00 50.32 H new ATOM 0 HB3 SER A 11 -7.018 13.084 2.847 1.00 50.32 H new ATOM 0 HG SER A 11 -7.100 13.791 0.617 1.00 21.12 H new ATOM 137 N VAL A 12 -7.754 9.071 1.764 1.00 1.04 N ATOM 138 CA VAL A 12 -8.179 8.031 0.841 1.00 41.43 C ATOM 139 C VAL A 12 -9.566 8.381 0.307 1.00 65.44 C ATOM 140 O VAL A 12 -10.334 9.094 0.972 1.00 64.05 O ATOM 141 CB VAL A 12 -8.196 6.596 1.485 1.00 54.05 C ATOM 142 CG1 VAL A 12 -7.037 6.400 2.441 1.00 12.01 C ATOM 143 CG2 VAL A 12 -9.517 6.222 2.135 1.00 63.45 C ATOM 0 H VAL A 12 -8.177 9.033 2.691 1.00 1.04 H new ATOM 0 HA VAL A 12 -7.449 7.994 0.032 1.00 41.43 H new ATOM 0 HB VAL A 12 -8.075 5.906 0.650 1.00 54.05 H new ATOM 0 HG11 VAL A 12 -7.082 5.397 2.866 1.00 12.01 H new ATOM 0 HG12 VAL A 12 -6.097 6.524 1.904 1.00 12.01 H new ATOM 0 HG13 VAL A 12 -7.097 7.137 3.242 1.00 12.01 H new ATOM 0 HG21 VAL A 12 -9.445 5.219 2.555 1.00 63.45 H new ATOM 0 HG22 VAL A 12 -9.745 6.932 2.930 1.00 63.45 H new ATOM 0 HG23 VAL A 12 -10.310 6.247 1.388 1.00 63.45 H new ATOM 153 N THR A 13 -9.884 7.908 -0.857 1.00 12.04 N ATOM 154 CA THR A 13 -11.176 8.185 -1.446 1.00 31.34 C ATOM 155 C THR A 13 -12.097 6.982 -1.223 1.00 3.31 C ATOM 156 O THR A 13 -11.665 6.002 -0.604 1.00 55.43 O ATOM 157 CB THR A 13 -11.080 8.583 -2.963 1.00 24.30 C ATOM 158 OG1 THR A 13 -12.371 9.007 -3.454 1.00 31.33 O ATOM 159 CG2 THR A 13 -10.582 7.426 -3.814 1.00 42.03 C ATOM 0 H THR A 13 -9.271 7.325 -1.427 1.00 12.04 H new ATOM 0 HA THR A 13 -11.601 9.057 -0.949 1.00 31.34 H new ATOM 0 HB THR A 13 -10.366 9.404 -3.038 1.00 24.30 H new ATOM 0 HG1 THR A 13 -12.296 9.254 -4.400 1.00 31.33 H new ATOM 0 HG21 THR A 13 -10.528 7.738 -4.857 1.00 42.03 H new ATOM 0 HG22 THR A 13 -9.591 7.124 -3.474 1.00 42.03 H new ATOM 0 HG23 THR A 13 -11.269 6.585 -3.722 1.00 42.03 H new ATOM 167 N GLN A 14 -13.358 7.083 -1.696 1.00 3.31 N ATOM 168 CA GLN A 14 -14.402 6.039 -1.542 1.00 54.55 C ATOM 169 C GLN A 14 -13.827 4.642 -1.713 1.00 52.02 C ATOM 170 O GLN A 14 -14.032 3.774 -0.870 1.00 25.15 O ATOM 171 CB GLN A 14 -15.509 6.268 -2.558 1.00 24.31 C ATOM 172 CG GLN A 14 -16.222 7.592 -2.392 1.00 54.32 C ATOM 173 CD GLN A 14 -17.266 7.810 -3.451 1.00 65.33 C ATOM 174 OE1 GLN A 14 -16.986 8.379 -4.509 1.00 71.44 O ATOM 175 NE2 GLN A 14 -18.464 7.350 -3.195 1.00 4.04 N ATOM 0 H GLN A 14 -13.687 7.904 -2.204 1.00 3.31 H new ATOM 0 HA GLN A 14 -14.805 6.113 -0.532 1.00 54.55 H new ATOM 0 HB2 GLN A 14 -15.086 6.217 -3.561 1.00 24.31 H new ATOM 0 HB3 GLN A 14 -16.237 5.461 -2.477 1.00 24.31 H new ATOM 0 HG2 GLN A 14 -16.691 7.630 -1.409 1.00 54.32 H new ATOM 0 HG3 GLN A 14 -15.494 8.402 -2.429 1.00 54.32 H new ATOM 0 HE21 GLN A 14 -18.653 6.885 -2.307 1.00 4.04 H new ATOM 0 HE22 GLN A 14 -19.209 7.456 -3.884 1.00 4.04 H new ATOM 184 N LYS A 15 -13.119 4.440 -2.795 1.00 61.14 N ATOM 185 CA LYS A 15 -12.369 3.245 -3.006 1.00 31.35 C ATOM 186 C LYS A 15 -11.300 3.531 -4.055 1.00 1.44 C ATOM 187 O LYS A 15 -11.576 3.494 -5.251 1.00 43.42 O ATOM 188 CB LYS A 15 -13.251 2.056 -3.379 1.00 70.45 C ATOM 189 CG LYS A 15 -12.474 0.763 -3.471 1.00 11.01 C ATOM 190 CD LYS A 15 -13.373 -0.447 -3.692 1.00 24.52 C ATOM 191 CE LYS A 15 -14.309 -0.687 -2.506 1.00 31.30 C ATOM 192 NZ LYS A 15 -15.165 -1.877 -2.705 1.00 54.30 N ATOM 0 H LYS A 15 -13.051 5.113 -3.558 1.00 61.14 H new ATOM 0 HA LYS A 15 -11.890 2.952 -2.072 1.00 31.35 H new ATOM 0 HB2 LYS A 15 -14.042 1.948 -2.637 1.00 70.45 H new ATOM 0 HB3 LYS A 15 -13.735 2.253 -4.335 1.00 70.45 H new ATOM 0 HG2 LYS A 15 -11.757 0.832 -4.289 1.00 11.01 H new ATOM 0 HG3 LYS A 15 -11.900 0.622 -2.555 1.00 11.01 H new ATOM 0 HD2 LYS A 15 -13.963 -0.300 -4.596 1.00 24.52 H new ATOM 0 HD3 LYS A 15 -12.757 -1.332 -3.853 1.00 24.52 H new ATOM 0 HE2 LYS A 15 -13.719 -0.813 -1.598 1.00 31.30 H new ATOM 0 HE3 LYS A 15 -14.938 0.191 -2.358 1.00 31.30 H new ATOM 0 HZ1 LYS A 15 -15.783 -2.002 -1.878 1.00 54.30 H new ATOM 0 HZ2 LYS A 15 -15.748 -1.747 -3.556 1.00 54.30 H new ATOM 0 HZ3 LYS A 15 -14.567 -2.720 -2.821 1.00 54.30 H new ATOM 206 N PRO A 16 -10.071 3.884 -3.592 1.00 21.41 N ATOM 207 CA PRO A 16 -8.955 4.336 -4.437 1.00 61.44 C ATOM 208 C PRO A 16 -8.744 3.625 -5.800 1.00 21.44 C ATOM 209 O PRO A 16 -9.203 4.121 -6.837 1.00 43.25 O ATOM 210 CB PRO A 16 -7.721 4.223 -3.521 1.00 43.22 C ATOM 211 CG PRO A 16 -8.218 3.657 -2.236 1.00 24.00 C ATOM 212 CD PRO A 16 -9.666 3.892 -2.174 1.00 0.02 C ATOM 0 HA PRO A 16 -9.169 5.346 -4.787 1.00 61.44 H new ATOM 0 HB2 PRO A 16 -6.963 3.578 -3.965 1.00 43.22 H new ATOM 0 HB3 PRO A 16 -7.259 5.198 -3.366 1.00 43.22 H new ATOM 0 HG2 PRO A 16 -8.001 2.590 -2.179 1.00 24.00 H new ATOM 0 HG3 PRO A 16 -7.717 4.130 -1.391 1.00 24.00 H new ATOM 0 HD2 PRO A 16 -10.176 3.114 -1.605 1.00 0.02 H new ATOM 0 HD3 PRO A 16 -9.899 4.843 -1.694 1.00 0.02 H new ATOM 220 N ILE A 17 -8.087 2.480 -5.805 1.00 33.33 N ATOM 221 CA ILE A 17 -7.746 1.787 -7.062 1.00 44.20 C ATOM 222 C ILE A 17 -7.852 0.300 -6.859 1.00 64.43 C ATOM 223 O ILE A 17 -7.882 -0.144 -5.724 1.00 11.25 O ATOM 224 CB ILE A 17 -6.267 2.092 -7.571 1.00 12.31 C ATOM 225 CG1 ILE A 17 -5.144 1.560 -6.613 1.00 52.44 C ATOM 226 CG2 ILE A 17 -6.058 3.552 -7.911 1.00 43.13 C ATOM 227 CD1 ILE A 17 -5.112 2.150 -5.213 1.00 14.32 C ATOM 0 H ILE A 17 -7.773 2.000 -4.961 1.00 33.33 H new ATOM 0 HA ILE A 17 -8.448 2.154 -7.810 1.00 44.20 H new ATOM 0 HB ILE A 17 -6.170 1.523 -8.496 1.00 12.31 H new ATOM 0 HG12 ILE A 17 -5.254 0.479 -6.525 1.00 52.44 H new ATOM 0 HG13 ILE A 17 -4.178 1.745 -7.083 1.00 52.44 H new ATOM 0 HG21 ILE A 17 -5.034 3.703 -8.252 1.00 43.13 H new ATOM 0 HG22 ILE A 17 -6.750 3.844 -8.700 1.00 43.13 H new ATOM 0 HG23 ILE A 17 -6.239 4.161 -7.026 1.00 43.13 H new ATOM 0 HD11 ILE A 17 -4.294 1.703 -4.649 1.00 14.32 H new ATOM 0 HD12 ILE A 17 -4.964 3.228 -5.276 1.00 14.32 H new ATOM 0 HD13 ILE A 17 -6.056 1.942 -4.709 1.00 14.32 H new ATOM 239 N PRO A 18 -7.957 -0.495 -7.937 1.00 72.44 N ATOM 240 CA PRO A 18 -7.899 -1.947 -7.830 1.00 55.41 C ATOM 241 C PRO A 18 -6.542 -2.389 -7.268 1.00 3.32 C ATOM 242 O PRO A 18 -5.485 -1.999 -7.768 1.00 51.22 O ATOM 243 CB PRO A 18 -8.070 -2.442 -9.275 1.00 41.12 C ATOM 244 CG PRO A 18 -7.782 -1.258 -10.128 1.00 53.41 C ATOM 245 CD PRO A 18 -8.188 -0.058 -9.327 1.00 34.40 C ATOM 0 HA PRO A 18 -8.659 -2.347 -7.159 1.00 55.41 H new ATOM 0 HB2 PRO A 18 -7.386 -3.261 -9.494 1.00 41.12 H new ATOM 0 HB3 PRO A 18 -9.080 -2.815 -9.447 1.00 41.12 H new ATOM 0 HG2 PRO A 18 -6.724 -1.213 -10.388 1.00 53.41 H new ATOM 0 HG3 PRO A 18 -8.338 -1.308 -11.064 1.00 53.41 H new ATOM 0 HD2 PRO A 18 -7.590 0.817 -9.580 1.00 34.40 H new ATOM 0 HD3 PRO A 18 -9.231 0.208 -9.499 1.00 34.40 H new ATOM 253 N GLY A 19 -6.580 -3.211 -6.262 1.00 73.23 N ATOM 254 CA GLY A 19 -5.380 -3.627 -5.562 1.00 74.01 C ATOM 255 C GLY A 19 -4.519 -4.611 -6.313 1.00 65.41 C ATOM 256 O GLY A 19 -3.538 -5.103 -5.793 1.00 53.11 O ATOM 0 H GLY A 19 -7.440 -3.618 -5.895 1.00 73.23 H new ATOM 0 HA2 GLY A 19 -4.784 -2.743 -5.335 1.00 74.01 H new ATOM 0 HA3 GLY A 19 -5.668 -4.071 -4.609 1.00 74.01 H new ATOM 260 N TYR A 20 -4.901 -4.943 -7.490 1.00 63.55 N ATOM 261 CA TYR A 20 -4.121 -5.839 -8.269 1.00 50.02 C ATOM 262 C TYR A 20 -3.143 -5.104 -9.198 1.00 72.22 C ATOM 263 O TYR A 20 -2.263 -5.727 -9.789 1.00 61.52 O ATOM 264 CB TYR A 20 -5.011 -6.815 -9.022 1.00 43.22 C ATOM 265 CG TYR A 20 -5.823 -7.708 -8.112 1.00 43.52 C ATOM 266 CD1 TYR A 20 -5.281 -8.880 -7.598 1.00 32.13 C ATOM 267 CD2 TYR A 20 -7.122 -7.376 -7.756 1.00 50.11 C ATOM 268 CE1 TYR A 20 -6.012 -9.694 -6.760 1.00 3.14 C ATOM 269 CE2 TYR A 20 -7.859 -8.185 -6.918 1.00 62.14 C ATOM 270 CZ TYR A 20 -7.301 -9.343 -6.423 1.00 41.55 C ATOM 271 OH TYR A 20 -8.032 -10.156 -5.584 1.00 73.30 O ATOM 0 H TYR A 20 -5.753 -4.608 -7.940 1.00 63.55 H new ATOM 0 HA TYR A 20 -3.503 -6.419 -7.584 1.00 50.02 H new ATOM 0 HB2 TYR A 20 -5.687 -6.255 -9.668 1.00 43.22 H new ATOM 0 HB3 TYR A 20 -4.392 -7.435 -9.670 1.00 43.22 H new ATOM 0 HD1 TYR A 20 -4.271 -9.157 -7.860 1.00 32.13 H new ATOM 0 HD2 TYR A 20 -7.563 -6.469 -8.142 1.00 50.11 H new ATOM 0 HE1 TYR A 20 -5.577 -10.602 -6.370 1.00 3.14 H new ATOM 0 HE2 TYR A 20 -8.869 -7.912 -6.651 1.00 62.14 H new ATOM 0 HH TYR A 20 -8.921 -9.767 -5.444 1.00 73.30 H new ATOM 281 N ILE A 21 -3.275 -3.771 -9.307 1.00 34.30 N ATOM 282 CA ILE A 21 -2.370 -2.984 -10.183 1.00 50.01 C ATOM 283 C ILE A 21 -1.226 -2.374 -9.381 1.00 43.50 C ATOM 284 O ILE A 21 -0.364 -1.665 -9.919 1.00 54.31 O ATOM 285 CB ILE A 21 -3.098 -1.862 -10.968 1.00 50.21 C ATOM 286 CG1 ILE A 21 -3.699 -0.814 -10.019 1.00 13.11 C ATOM 287 CG2 ILE A 21 -4.174 -2.465 -11.857 1.00 43.44 C ATOM 288 CD1 ILE A 21 -4.347 0.358 -10.726 1.00 33.40 C ATOM 0 H ILE A 21 -3.979 -3.221 -8.816 1.00 34.30 H new ATOM 0 HA ILE A 21 -1.978 -3.693 -10.912 1.00 50.01 H new ATOM 0 HB ILE A 21 -2.366 -1.353 -11.595 1.00 50.21 H new ATOM 0 HG12 ILE A 21 -4.441 -1.297 -9.384 1.00 13.11 H new ATOM 0 HG13 ILE A 21 -2.913 -0.440 -9.363 1.00 13.11 H new ATOM 0 HG21 ILE A 21 -4.681 -1.671 -12.405 1.00 43.44 H new ATOM 0 HG22 ILE A 21 -3.716 -3.158 -12.563 1.00 43.44 H new ATOM 0 HG23 ILE A 21 -4.897 -2.999 -11.241 1.00 43.44 H new ATOM 0 HD11 ILE A 21 -4.747 1.053 -9.987 1.00 33.40 H new ATOM 0 HD12 ILE A 21 -3.605 0.868 -11.340 1.00 33.40 H new ATOM 0 HD13 ILE A 21 -5.157 -0.002 -11.361 1.00 33.40 H new ATOM 300 N VAL A 22 -1.226 -2.646 -8.104 1.00 40.03 N ATOM 301 CA VAL A 22 -0.191 -2.177 -7.227 1.00 75.23 C ATOM 302 C VAL A 22 0.976 -3.146 -7.192 1.00 11.44 C ATOM 303 O VAL A 22 0.792 -4.357 -7.089 1.00 33.31 O ATOM 304 CB VAL A 22 -0.722 -1.827 -5.807 1.00 53.25 C ATOM 305 CG1 VAL A 22 -1.563 -2.935 -5.249 1.00 33.50 C ATOM 306 CG2 VAL A 22 0.413 -1.520 -4.868 1.00 1.34 C ATOM 0 H VAL A 22 -1.947 -3.201 -7.642 1.00 40.03 H new ATOM 0 HA VAL A 22 0.181 -1.239 -7.639 1.00 75.23 H new ATOM 0 HB VAL A 22 -1.346 -0.939 -5.905 1.00 53.25 H new ATOM 0 HG11 VAL A 22 -1.918 -2.658 -4.256 1.00 33.50 H new ATOM 0 HG12 VAL A 22 -2.417 -3.109 -5.904 1.00 33.50 H new ATOM 0 HG13 VAL A 22 -0.967 -3.845 -5.180 1.00 33.50 H new ATOM 0 HG21 VAL A 22 0.015 -1.279 -3.882 1.00 1.34 H new ATOM 0 HG22 VAL A 22 1.067 -2.388 -4.792 1.00 1.34 H new ATOM 0 HG23 VAL A 22 0.980 -0.670 -5.248 1.00 1.34 H new ATOM 316 N ARG A 23 2.170 -2.605 -7.310 1.00 42.03 N ATOM 317 CA ARG A 23 3.370 -3.396 -7.366 1.00 71.14 C ATOM 318 C ARG A 23 3.803 -3.698 -5.925 1.00 2.12 C ATOM 319 O ARG A 23 4.010 -4.857 -5.546 1.00 4.33 O ATOM 320 CB ARG A 23 4.477 -2.594 -8.094 1.00 15.45 C ATOM 321 CG ARG A 23 5.550 -3.454 -8.792 1.00 52.50 C ATOM 322 CD ARG A 23 6.297 -4.338 -7.816 1.00 34.32 C ATOM 323 NE ARG A 23 7.248 -5.238 -8.457 1.00 2.24 N ATOM 324 CZ ARG A 23 7.894 -6.221 -7.809 1.00 40.24 C ATOM 325 NH1 ARG A 23 7.759 -6.347 -6.489 1.00 13.21 N ATOM 326 NH2 ARG A 23 8.692 -7.048 -8.468 1.00 42.44 N ATOM 0 H ARG A 23 2.331 -1.600 -7.370 1.00 42.03 H new ATOM 0 HA ARG A 23 3.196 -4.326 -7.908 1.00 71.14 H new ATOM 0 HB2 ARG A 23 4.009 -1.949 -8.838 1.00 15.45 H new ATOM 0 HB3 ARG A 23 4.968 -1.942 -7.371 1.00 15.45 H new ATOM 0 HG2 ARG A 23 5.077 -4.074 -9.553 1.00 52.50 H new ATOM 0 HG3 ARG A 23 6.258 -2.803 -9.305 1.00 52.50 H new ATOM 0 HD2 ARG A 23 6.829 -3.709 -7.102 1.00 34.32 H new ATOM 0 HD3 ARG A 23 5.577 -4.927 -7.248 1.00 34.32 H new ATOM 0 HE ARG A 23 7.433 -5.114 -9.452 1.00 2.24 H new ATOM 0 HH11 ARG A 23 7.166 -5.697 -5.973 1.00 13.21 H new ATOM 0 HH12 ARG A 23 8.249 -7.093 -5.995 1.00 13.21 H new ATOM 0 HH21 ARG A 23 8.819 -6.940 -9.474 1.00 42.44 H new ATOM 0 HH22 ARG A 23 9.179 -7.792 -7.969 1.00 42.44 H new ATOM 340 N ASN A 24 3.937 -2.639 -5.146 1.00 4.25 N ATOM 341 CA ASN A 24 4.306 -2.718 -3.736 1.00 45.41 C ATOM 342 C ASN A 24 3.499 -1.729 -2.972 1.00 64.24 C ATOM 343 O ASN A 24 3.153 -0.671 -3.490 1.00 50.33 O ATOM 344 CB ASN A 24 5.798 -2.416 -3.483 1.00 73.40 C ATOM 345 CG ASN A 24 6.754 -3.464 -3.996 1.00 23.34 C ATOM 346 OD1 ASN A 24 7.224 -3.397 -5.128 1.00 55.41 O ATOM 347 ND2 ASN A 24 7.052 -4.437 -3.167 1.00 22.44 N ATOM 0 H ASN A 24 3.791 -1.685 -5.476 1.00 4.25 H new ATOM 0 HA ASN A 24 4.114 -3.741 -3.413 1.00 45.41 H new ATOM 0 HB2 ASN A 24 6.044 -1.461 -3.948 1.00 73.40 H new ATOM 0 HB3 ASN A 24 5.953 -2.297 -2.411 1.00 73.40 H new ATOM 0 HD21 ASN A 24 7.696 -5.174 -3.456 1.00 22.44 H new ATOM 0 HD22 ASN A 24 6.640 -4.456 -2.234 1.00 22.44 H new ATOM 354 N PHE A 25 3.194 -2.042 -1.769 1.00 73.20 N ATOM 355 CA PHE A 25 2.444 -1.148 -0.947 1.00 11.34 C ATOM 356 C PHE A 25 3.316 -0.703 0.193 1.00 21.01 C ATOM 357 O PHE A 25 4.247 -1.416 0.580 1.00 23.52 O ATOM 358 CB PHE A 25 1.179 -1.832 -0.394 1.00 30.33 C ATOM 359 CG PHE A 25 1.456 -2.978 0.567 1.00 52.34 C ATOM 360 CD1 PHE A 25 1.751 -4.243 0.094 1.00 12.54 C ATOM 361 CD2 PHE A 25 1.424 -2.775 1.941 1.00 5.13 C ATOM 362 CE1 PHE A 25 2.010 -5.281 0.965 1.00 15.35 C ATOM 363 CE2 PHE A 25 1.682 -3.808 2.814 1.00 71.22 C ATOM 364 CZ PHE A 25 1.979 -5.061 2.324 1.00 34.13 C ATOM 0 H PHE A 25 3.452 -2.921 -1.320 1.00 73.20 H new ATOM 0 HA PHE A 25 2.130 -0.293 -1.545 1.00 11.34 H new ATOM 0 HB2 PHE A 25 0.570 -1.085 0.115 1.00 30.33 H new ATOM 0 HB3 PHE A 25 0.589 -2.209 -1.230 1.00 30.33 H new ATOM 0 HD1 PHE A 25 1.779 -4.421 -0.971 1.00 12.54 H new ATOM 0 HD2 PHE A 25 1.194 -1.794 2.329 1.00 5.13 H new ATOM 0 HE1 PHE A 25 2.237 -6.265 0.582 1.00 15.35 H new ATOM 0 HE2 PHE A 25 1.652 -3.637 3.880 1.00 71.22 H new ATOM 0 HZ PHE A 25 2.188 -5.872 3.007 1.00 34.13 H new ATOM 374 N HIS A 26 3.063 0.452 0.712 1.00 24.01 N ATOM 375 CA HIS A 26 3.760 0.880 1.891 1.00 32.33 C ATOM 376 C HIS A 26 2.723 1.075 2.942 1.00 60.02 C ATOM 377 O HIS A 26 1.706 1.727 2.697 1.00 1.41 O ATOM 378 CB HIS A 26 4.593 2.162 1.673 1.00 11.12 C ATOM 379 CG HIS A 26 5.619 2.054 0.583 1.00 15.13 C ATOM 380 ND1 HIS A 26 5.838 3.042 -0.355 1.00 72.15 N ATOM 381 CD2 HIS A 26 6.492 1.066 0.286 1.00 64.22 C ATOM 382 CE1 HIS A 26 6.792 2.660 -1.173 1.00 11.32 C ATOM 383 NE2 HIS A 26 7.204 1.473 -0.809 1.00 11.14 N ATOM 0 H HIS A 26 2.383 1.118 0.345 1.00 24.01 H new ATOM 0 HA HIS A 26 4.491 0.126 2.183 1.00 32.33 H new ATOM 0 HB2 HIS A 26 3.917 2.985 1.440 1.00 11.12 H new ATOM 0 HB3 HIS A 26 5.096 2.417 2.606 1.00 11.12 H new ATOM 0 HD1 HIS A 26 5.338 3.929 -0.405 1.00 72.15 H new ATOM 0 HD2 HIS A 26 6.606 0.131 0.814 1.00 64.22 H new ATOM 0 HE1 HIS A 26 7.173 3.231 -2.007 1.00 11.32 H new ATOM 392 N TYR A 27 2.925 0.490 4.073 1.00 31.34 N ATOM 393 CA TYR A 27 1.955 0.535 5.113 1.00 3.41 C ATOM 394 C TYR A 27 2.334 1.641 6.085 1.00 53.41 C ATOM 395 O TYR A 27 3.327 1.541 6.790 1.00 64.33 O ATOM 396 CB TYR A 27 1.927 -0.824 5.798 1.00 14.43 C ATOM 397 CG TYR A 27 0.640 -1.117 6.496 1.00 10.50 C ATOM 398 CD1 TYR A 27 -0.524 -1.159 5.769 1.00 52.22 C ATOM 399 CD2 TYR A 27 0.578 -1.355 7.855 1.00 53.12 C ATOM 400 CE1 TYR A 27 -1.724 -1.426 6.354 1.00 54.04 C ATOM 401 CE2 TYR A 27 -0.635 -1.631 8.463 1.00 72.15 C ATOM 402 CZ TYR A 27 -1.784 -1.664 7.703 1.00 62.33 C ATOM 403 OH TYR A 27 -2.996 -1.939 8.300 1.00 75.33 O ATOM 0 H TYR A 27 3.769 -0.034 4.303 1.00 31.34 H new ATOM 0 HA TYR A 27 0.960 0.750 4.722 1.00 3.41 H new ATOM 0 HB2 TYR A 27 2.112 -1.600 5.055 1.00 14.43 H new ATOM 0 HB3 TYR A 27 2.742 -0.874 6.520 1.00 14.43 H new ATOM 0 HD1 TYR A 27 -0.487 -0.975 4.705 1.00 52.22 H new ATOM 0 HD2 TYR A 27 1.481 -1.326 8.447 1.00 53.12 H new ATOM 0 HE1 TYR A 27 -2.625 -1.450 5.758 1.00 54.04 H new ATOM 0 HE2 TYR A 27 -0.680 -1.819 9.526 1.00 72.15 H new ATOM 0 HH TYR A 27 -2.862 -2.084 9.260 1.00 75.33 H new ATOM 413 N LEU A 28 1.571 2.696 6.085 1.00 21.55 N ATOM 414 CA LEU A 28 1.856 3.853 6.913 1.00 32.32 C ATOM 415 C LEU A 28 0.941 3.869 8.117 1.00 61.23 C ATOM 416 O LEU A 28 -0.283 3.878 7.974 1.00 41.41 O ATOM 417 CB LEU A 28 1.667 5.167 6.118 1.00 42.31 C ATOM 418 CG LEU A 28 2.586 5.456 4.915 1.00 35.31 C ATOM 419 CD1 LEU A 28 4.055 5.483 5.298 1.00 2.32 C ATOM 420 CD2 LEU A 28 2.353 4.513 3.776 1.00 43.23 C ATOM 0 H LEU A 28 0.731 2.787 5.514 1.00 21.55 H new ATOM 0 HA LEU A 28 2.894 3.783 7.237 1.00 32.32 H new ATOM 0 HB2 LEU A 28 0.638 5.188 5.758 1.00 42.31 H new ATOM 0 HB3 LEU A 28 1.775 5.994 6.820 1.00 42.31 H new ATOM 0 HG LEU A 28 2.316 6.456 4.575 1.00 35.31 H new ATOM 0 HD11 LEU A 28 4.658 5.690 4.414 1.00 2.32 H new ATOM 0 HD12 LEU A 28 4.223 6.261 6.042 1.00 2.32 H new ATOM 0 HD13 LEU A 28 4.341 4.516 5.713 1.00 2.32 H new ATOM 0 HD21 LEU A 28 3.026 4.761 2.955 1.00 43.23 H new ATOM 0 HD22 LEU A 28 2.543 3.491 4.105 1.00 43.23 H new ATOM 0 HD23 LEU A 28 1.321 4.599 3.437 1.00 43.23 H new ATOM 432 N LEU A 29 1.518 3.871 9.284 1.00 4.52 N ATOM 433 CA LEU A 29 0.758 3.899 10.514 1.00 12.12 C ATOM 434 C LEU A 29 1.258 5.002 11.412 1.00 72.24 C ATOM 435 O LEU A 29 2.304 5.609 11.144 1.00 43.53 O ATOM 436 CB LEU A 29 0.889 2.569 11.256 1.00 31.13 C ATOM 437 CG LEU A 29 0.331 1.331 10.580 1.00 74.21 C ATOM 438 CD1 LEU A 29 0.604 0.115 11.443 1.00 40.53 C ATOM 439 CD2 LEU A 29 -1.166 1.479 10.326 1.00 62.40 C ATOM 0 H LEU A 29 2.529 3.853 9.417 1.00 4.52 H new ATOM 0 HA LEU A 29 -0.287 4.074 10.259 1.00 12.12 H new ATOM 0 HB2 LEU A 29 1.947 2.397 11.453 1.00 31.13 H new ATOM 0 HB3 LEU A 29 0.398 2.674 12.223 1.00 31.13 H new ATOM 0 HG LEU A 29 0.823 1.205 9.616 1.00 74.21 H new ATOM 0 HD11 LEU A 29 0.203 -0.774 10.956 1.00 40.53 H new ATOM 0 HD12 LEU A 29 1.679 -0.000 11.580 1.00 40.53 H new ATOM 0 HD13 LEU A 29 0.127 0.244 12.414 1.00 40.53 H new ATOM 0 HD21 LEU A 29 -1.543 0.579 9.841 1.00 62.40 H new ATOM 0 HD22 LEU A 29 -1.683 1.624 11.274 1.00 62.40 H new ATOM 0 HD23 LEU A 29 -1.342 2.340 9.681 1.00 62.40 H new ATOM 451 N ILE A 30 0.542 5.236 12.505 1.00 12.21 N ATOM 452 CA ILE A 30 0.960 6.224 13.489 1.00 34.24 C ATOM 453 C ILE A 30 2.067 5.593 14.312 1.00 34.43 C ATOM 454 O ILE A 30 2.889 6.268 14.926 1.00 21.53 O ATOM 455 CB ILE A 30 -0.201 6.657 14.420 1.00 4.10 C ATOM 456 CG1 ILE A 30 -1.418 7.087 13.583 1.00 2.53 C ATOM 457 CG2 ILE A 30 0.263 7.823 15.301 1.00 55.21 C ATOM 458 CD1 ILE A 30 -2.628 7.475 14.405 1.00 13.23 C ATOM 0 H ILE A 30 -0.329 4.756 12.731 1.00 12.21 H new ATOM 0 HA ILE A 30 1.298 7.123 12.974 1.00 34.24 H new ATOM 0 HB ILE A 30 -0.489 5.816 15.051 1.00 4.10 H new ATOM 0 HG12 ILE A 30 -1.133 7.931 12.955 1.00 2.53 H new ATOM 0 HG13 ILE A 30 -1.693 6.271 12.915 1.00 2.53 H new ATOM 0 HG21 ILE A 30 -0.552 8.130 15.957 1.00 55.21 H new ATOM 0 HG22 ILE A 30 1.115 7.507 15.903 1.00 55.21 H new ATOM 0 HG23 ILE A 30 0.556 8.662 14.670 1.00 55.21 H new ATOM 0 HD11 ILE A 30 -3.442 7.765 13.740 1.00 13.23 H new ATOM 0 HD12 ILE A 30 -2.942 6.627 15.014 1.00 13.23 H new ATOM 0 HD13 ILE A 30 -2.374 8.313 15.054 1.00 13.23 H new ATOM 470 N LYS A 31 2.085 4.271 14.274 1.00 51.32 N ATOM 471 CA LYS A 31 3.082 3.459 14.879 1.00 10.32 C ATOM 472 C LYS A 31 4.436 3.735 14.204 1.00 23.11 C ATOM 473 O LYS A 31 5.494 3.586 14.808 1.00 20.53 O ATOM 474 CB LYS A 31 2.653 2.007 14.681 1.00 31.55 C ATOM 475 CG LYS A 31 3.600 0.987 15.231 1.00 52.12 C ATOM 476 CD LYS A 31 3.111 -0.440 14.961 1.00 52.32 C ATOM 477 CE LYS A 31 1.729 -0.689 15.557 1.00 31.34 C ATOM 478 NZ LYS A 31 1.275 -2.075 15.345 1.00 71.11 N ATOM 0 H LYS A 31 1.366 3.728 13.795 1.00 51.32 H new ATOM 0 HA LYS A 31 3.191 3.673 15.942 1.00 10.32 H new ATOM 0 HB2 LYS A 31 1.678 1.865 15.148 1.00 31.55 H new ATOM 0 HB3 LYS A 31 2.525 1.824 13.614 1.00 31.55 H new ATOM 0 HG2 LYS A 31 4.585 1.126 14.784 1.00 52.12 H new ATOM 0 HG3 LYS A 31 3.713 1.136 16.305 1.00 52.12 H new ATOM 0 HD2 LYS A 31 3.080 -0.616 13.886 1.00 52.32 H new ATOM 0 HD3 LYS A 31 3.821 -1.153 15.380 1.00 52.32 H new ATOM 0 HE2 LYS A 31 1.752 -0.475 16.626 1.00 31.34 H new ATOM 0 HE3 LYS A 31 1.012 -0.001 15.109 1.00 31.34 H new ATOM 0 HZ1 LYS A 31 0.332 -2.200 15.766 1.00 71.11 H new ATOM 0 HZ2 LYS A 31 1.228 -2.273 14.325 1.00 71.11 H new ATOM 0 HZ3 LYS A 31 1.944 -2.732 15.794 1.00 71.11 H new ATOM 492 N ASP A 32 4.372 4.154 12.947 1.00 54.31 N ATOM 493 CA ASP A 32 5.558 4.526 12.185 1.00 71.40 C ATOM 494 C ASP A 32 5.869 6.007 12.371 1.00 3.31 C ATOM 495 O ASP A 32 6.940 6.481 11.978 1.00 41.50 O ATOM 496 CB ASP A 32 5.399 4.193 10.691 1.00 52.32 C ATOM 497 CG ASP A 32 5.344 2.705 10.415 1.00 55.32 C ATOM 498 OD1 ASP A 32 4.272 2.089 10.602 1.00 31.24 O ATOM 499 OD2 ASP A 32 6.376 2.128 9.991 1.00 35.12 O ATOM 0 H ASP A 32 3.499 4.246 12.427 1.00 54.31 H new ATOM 0 HA ASP A 32 6.394 3.940 12.567 1.00 71.40 H new ATOM 0 HB2 ASP A 32 4.488 4.660 10.316 1.00 52.32 H new ATOM 0 HB3 ASP A 32 6.231 4.628 10.138 1.00 52.32 H new ATOM 504 N GLY A 33 4.925 6.738 12.949 1.00 51.44 N ATOM 505 CA GLY A 33 5.144 8.133 13.261 1.00 54.32 C ATOM 506 C GLY A 33 4.074 9.067 12.730 1.00 14.14 C ATOM 507 O GLY A 33 3.585 9.930 13.468 1.00 5.25 O ATOM 0 H GLY A 33 4.004 6.384 13.208 1.00 51.44 H new ATOM 0 HA2 GLY A 33 5.204 8.246 14.343 1.00 54.32 H new ATOM 0 HA3 GLY A 33 6.109 8.437 12.855 1.00 54.32 H new ATOM 511 N CYS A 34 3.711 8.908 11.471 1.00 60.24 N ATOM 512 CA CYS A 34 2.731 9.794 10.826 1.00 34.21 C ATOM 513 C CYS A 34 1.364 9.722 11.486 1.00 23.13 C ATOM 514 O CYS A 34 0.882 8.654 11.809 1.00 25.20 O ATOM 515 CB CYS A 34 2.628 9.499 9.337 1.00 12.33 C ATOM 516 SG CYS A 34 4.181 9.789 8.431 1.00 11.14 S ATOM 0 H CYS A 34 4.076 8.174 10.864 1.00 60.24 H new ATOM 0 HA CYS A 34 3.094 10.814 10.954 1.00 34.21 H new ATOM 0 HB2 CYS A 34 2.325 8.461 9.200 1.00 12.33 H new ATOM 0 HB3 CYS A 34 1.843 10.120 8.905 1.00 12.33 H new ATOM 521 N ARG A 35 0.741 10.878 11.664 1.00 22.21 N ATOM 522 CA ARG A 35 -0.550 10.984 12.350 1.00 45.31 C ATOM 523 C ARG A 35 -1.682 10.413 11.516 1.00 1.43 C ATOM 524 O ARG A 35 -2.753 10.092 12.037 1.00 13.00 O ATOM 525 CB ARG A 35 -0.858 12.438 12.693 1.00 31.53 C ATOM 526 CG ARG A 35 0.123 13.075 13.646 1.00 71.53 C ATOM 527 CD ARG A 35 -0.240 14.519 13.910 1.00 73.43 C ATOM 528 NE ARG A 35 0.690 15.152 14.841 1.00 23.05 N ATOM 529 CZ ARG A 35 0.976 16.457 14.863 1.00 70.02 C ATOM 530 NH1 ARG A 35 0.401 17.286 14.001 1.00 50.34 N ATOM 531 NH2 ARG A 35 1.829 16.931 15.754 1.00 73.34 N ATOM 0 H ARG A 35 1.111 11.771 11.339 1.00 22.21 H new ATOM 0 HA ARG A 35 -0.472 10.400 13.267 1.00 45.31 H new ATOM 0 HB2 ARG A 35 -0.880 13.019 11.771 1.00 31.53 H new ATOM 0 HB3 ARG A 35 -1.856 12.492 13.128 1.00 31.53 H new ATOM 0 HG2 ARG A 35 0.135 12.522 14.585 1.00 71.53 H new ATOM 0 HG3 ARG A 35 1.129 13.019 13.230 1.00 71.53 H new ATOM 0 HD2 ARG A 35 -0.244 15.070 12.970 1.00 73.43 H new ATOM 0 HD3 ARG A 35 -1.251 14.571 14.315 1.00 73.43 H new ATOM 0 HE ARG A 35 1.155 14.554 15.524 1.00 23.05 H new ATOM 0 HH11 ARG A 35 -0.264 16.928 13.316 1.00 50.34 H new ATOM 0 HH12 ARG A 35 0.624 18.281 14.024 1.00 50.34 H new ATOM 0 HH21 ARG A 35 2.269 16.301 16.425 1.00 73.34 H new ATOM 0 HH22 ARG A 35 2.048 17.927 15.771 1.00 73.34 H new ATOM 545 N VAL A 36 -1.459 10.308 10.243 1.00 22.34 N ATOM 546 CA VAL A 36 -2.440 9.780 9.345 1.00 63.44 C ATOM 547 C VAL A 36 -2.064 8.354 8.884 1.00 62.33 C ATOM 548 O VAL A 36 -1.112 8.158 8.119 1.00 40.44 O ATOM 549 CB VAL A 36 -2.688 10.750 8.144 1.00 12.31 C ATOM 550 CG1 VAL A 36 -1.398 11.102 7.434 1.00 33.01 C ATOM 551 CG2 VAL A 36 -3.698 10.177 7.166 1.00 71.33 C ATOM 0 H VAL A 36 -0.587 10.588 9.794 1.00 22.34 H new ATOM 0 HA VAL A 36 -3.384 9.699 9.883 1.00 63.44 H new ATOM 0 HB VAL A 36 -3.103 11.669 8.558 1.00 12.31 H new ATOM 0 HG11 VAL A 36 -1.611 11.778 6.606 1.00 33.01 H new ATOM 0 HG12 VAL A 36 -0.719 11.589 8.134 1.00 33.01 H new ATOM 0 HG13 VAL A 36 -0.934 10.193 7.051 1.00 33.01 H new ATOM 0 HG21 VAL A 36 -3.846 10.877 6.344 1.00 71.33 H new ATOM 0 HG22 VAL A 36 -3.328 9.230 6.774 1.00 71.33 H new ATOM 0 HG23 VAL A 36 -4.646 10.012 7.677 1.00 71.33 H new ATOM 561 N PRO A 37 -2.777 7.337 9.392 1.00 61.23 N ATOM 562 CA PRO A 37 -2.538 5.961 9.014 1.00 65.12 C ATOM 563 C PRO A 37 -3.303 5.583 7.737 1.00 3.04 C ATOM 564 O PRO A 37 -4.516 5.827 7.623 1.00 11.53 O ATOM 565 CB PRO A 37 -3.059 5.174 10.218 1.00 12.52 C ATOM 566 CG PRO A 37 -4.140 6.027 10.809 1.00 63.10 C ATOM 567 CD PRO A 37 -3.867 7.457 10.384 1.00 62.01 C ATOM 0 HA PRO A 37 -1.490 5.762 8.788 1.00 65.12 H new ATOM 0 HB2 PRO A 37 -3.447 4.202 9.915 1.00 12.52 H new ATOM 0 HB3 PRO A 37 -2.264 4.989 10.941 1.00 12.52 H new ATOM 0 HG2 PRO A 37 -5.120 5.702 10.460 1.00 63.10 H new ATOM 0 HG3 PRO A 37 -4.145 5.943 11.896 1.00 63.10 H new ATOM 0 HD2 PRO A 37 -4.753 7.919 9.949 1.00 62.01 H new ATOM 0 HD3 PRO A 37 -3.569 8.075 11.231 1.00 62.01 H new ATOM 575 N ALA A 38 -2.597 4.996 6.799 1.00 22.21 N ATOM 576 CA ALA A 38 -3.150 4.594 5.525 1.00 50.35 C ATOM 577 C ALA A 38 -2.126 3.780 4.786 1.00 74.32 C ATOM 578 O ALA A 38 -0.936 3.930 5.020 1.00 14.31 O ATOM 579 CB ALA A 38 -3.539 5.816 4.686 1.00 25.03 C ATOM 0 H ALA A 38 -1.605 4.780 6.901 1.00 22.21 H new ATOM 0 HA ALA A 38 -4.048 4.002 5.700 1.00 50.35 H new ATOM 0 HB1 ALA A 38 -3.952 5.486 3.733 1.00 25.03 H new ATOM 0 HB2 ALA A 38 -4.285 6.402 5.222 1.00 25.03 H new ATOM 0 HB3 ALA A 38 -2.656 6.430 4.506 1.00 25.03 H new ATOM 585 N VAL A 39 -2.560 2.921 3.926 1.00 33.44 N ATOM 586 CA VAL A 39 -1.637 2.167 3.133 1.00 34.44 C ATOM 587 C VAL A 39 -1.553 2.809 1.769 1.00 53.52 C ATOM 588 O VAL A 39 -2.578 3.173 1.189 1.00 11.53 O ATOM 589 CB VAL A 39 -2.027 0.652 3.032 1.00 73.11 C ATOM 590 CG1 VAL A 39 -3.393 0.450 2.417 1.00 64.02 C ATOM 591 CG2 VAL A 39 -0.981 -0.133 2.258 1.00 23.55 C ATOM 0 H VAL A 39 -3.545 2.721 3.751 1.00 33.44 H new ATOM 0 HA VAL A 39 -0.660 2.184 3.616 1.00 34.44 H new ATOM 0 HB VAL A 39 -2.067 0.273 4.053 1.00 73.11 H new ATOM 0 HG11 VAL A 39 -3.617 -0.616 2.369 1.00 64.02 H new ATOM 0 HG12 VAL A 39 -4.144 0.951 3.027 1.00 64.02 H new ATOM 0 HG13 VAL A 39 -3.404 0.869 1.411 1.00 64.02 H new ATOM 0 HG21 VAL A 39 -1.278 -1.180 2.204 1.00 23.55 H new ATOM 0 HG22 VAL A 39 -0.895 0.272 1.250 1.00 23.55 H new ATOM 0 HG23 VAL A 39 -0.019 -0.054 2.764 1.00 23.55 H new ATOM 601 N VAL A 40 -0.368 3.030 1.285 1.00 73.21 N ATOM 602 CA VAL A 40 -0.237 3.594 0.007 1.00 43.13 C ATOM 603 C VAL A 40 0.037 2.514 -0.989 1.00 31.20 C ATOM 604 O VAL A 40 0.907 1.642 -0.787 1.00 5.43 O ATOM 605 CB VAL A 40 0.844 4.699 -0.081 1.00 52.42 C ATOM 606 CG1 VAL A 40 0.606 5.770 0.934 1.00 53.40 C ATOM 607 CG2 VAL A 40 2.237 4.163 0.026 1.00 41.11 C ATOM 0 H VAL A 40 0.508 2.824 1.765 1.00 73.21 H new ATOM 0 HA VAL A 40 -1.183 4.087 -0.218 1.00 43.13 H new ATOM 0 HB VAL A 40 0.754 5.136 -1.075 1.00 52.42 H new ATOM 0 HG11 VAL A 40 1.381 6.532 0.848 1.00 53.40 H new ATOM 0 HG12 VAL A 40 -0.370 6.224 0.762 1.00 53.40 H new ATOM 0 HG13 VAL A 40 0.633 5.336 1.934 1.00 53.40 H new ATOM 0 HG21 VAL A 40 2.949 4.985 -0.043 1.00 41.11 H new ATOM 0 HG22 VAL A 40 2.359 3.656 0.983 1.00 41.11 H new ATOM 0 HG23 VAL A 40 2.418 3.457 -0.784 1.00 41.11 H new ATOM 617 N PHE A 41 -0.704 2.526 -2.016 1.00 60.10 N ATOM 618 CA PHE A 41 -0.514 1.601 -3.056 1.00 10.05 C ATOM 619 C PHE A 41 0.318 2.195 -4.156 1.00 3.24 C ATOM 620 O PHE A 41 -0.079 3.178 -4.774 1.00 4.13 O ATOM 621 CB PHE A 41 -1.842 1.070 -3.580 1.00 53.00 C ATOM 622 CG PHE A 41 -2.542 0.104 -2.647 1.00 12.24 C ATOM 623 CD1 PHE A 41 -1.852 -0.965 -2.093 1.00 31.24 C ATOM 624 CD2 PHE A 41 -3.875 0.251 -2.336 1.00 22.23 C ATOM 625 CE1 PHE A 41 -2.469 -1.859 -1.262 1.00 53.13 C ATOM 626 CE2 PHE A 41 -4.505 -0.650 -1.502 1.00 30.33 C ATOM 627 CZ PHE A 41 -3.793 -1.708 -0.968 1.00 23.12 C ATOM 0 H PHE A 41 -1.469 3.184 -2.165 1.00 60.10 H new ATOM 0 HA PHE A 41 0.033 0.750 -2.650 1.00 10.05 H new ATOM 0 HB2 PHE A 41 -2.505 1.913 -3.775 1.00 53.00 H new ATOM 0 HB3 PHE A 41 -1.669 0.573 -4.535 1.00 53.00 H new ATOM 0 HD1 PHE A 41 -0.805 -1.094 -2.323 1.00 31.24 H new ATOM 0 HD2 PHE A 41 -4.433 1.079 -2.748 1.00 22.23 H new ATOM 0 HE1 PHE A 41 -1.910 -2.681 -0.840 1.00 53.13 H new ATOM 0 HE2 PHE A 41 -5.552 -0.529 -1.267 1.00 30.33 H new ATOM 0 HZ PHE A 41 -4.285 -2.416 -0.317 1.00 23.12 H new ATOM 637 N THR A 42 1.494 1.626 -4.357 1.00 43.30 N ATOM 638 CA THR A 42 2.369 2.025 -5.432 1.00 64.24 C ATOM 639 C THR A 42 1.991 1.273 -6.696 1.00 0.14 C ATOM 640 O THR A 42 2.256 0.073 -6.825 1.00 23.02 O ATOM 641 CB THR A 42 3.858 1.768 -5.075 1.00 35.24 C ATOM 642 OG1 THR A 42 4.245 2.608 -3.967 1.00 21.04 O ATOM 643 CG2 THR A 42 4.784 1.994 -6.279 1.00 73.42 C ATOM 0 H THR A 42 1.864 0.874 -3.776 1.00 43.30 H new ATOM 0 HA THR A 42 2.251 3.096 -5.595 1.00 64.24 H new ATOM 0 HB THR A 42 3.961 0.722 -4.787 1.00 35.24 H new ATOM 0 HG1 THR A 42 5.185 2.442 -3.743 1.00 21.04 H new ATOM 0 HG21 THR A 42 5.816 1.803 -5.985 1.00 73.42 H new ATOM 0 HG22 THR A 42 4.505 1.315 -7.085 1.00 73.42 H new ATOM 0 HG23 THR A 42 4.689 3.024 -6.623 1.00 73.42 H new ATOM 651 N THR A 43 1.355 1.960 -7.599 1.00 33.45 N ATOM 652 CA THR A 43 0.917 1.367 -8.834 1.00 15.45 C ATOM 653 C THR A 43 2.103 1.082 -9.756 1.00 60.21 C ATOM 654 O THR A 43 3.249 1.457 -9.448 1.00 44.34 O ATOM 655 CB THR A 43 -0.097 2.292 -9.535 1.00 1.01 C ATOM 656 OG1 THR A 43 0.479 3.608 -9.702 1.00 1.40 O ATOM 657 CG2 THR A 43 -1.379 2.399 -8.714 1.00 32.14 C ATOM 0 H THR A 43 1.124 2.949 -7.502 1.00 33.45 H new ATOM 0 HA THR A 43 0.432 0.418 -8.605 1.00 15.45 H new ATOM 0 HB THR A 43 -0.337 1.870 -10.511 1.00 1.01 H new ATOM 0 HG1 THR A 43 -0.167 4.194 -10.149 1.00 1.40 H new ATOM 0 HG21 THR A 43 -2.084 3.056 -9.224 1.00 32.14 H new ATOM 0 HG22 THR A 43 -1.822 1.410 -8.601 1.00 32.14 H new ATOM 0 HG23 THR A 43 -1.148 2.808 -7.730 1.00 32.14 H new ATOM 665 N LEU A 44 1.846 0.411 -10.867 1.00 34.54 N ATOM 666 CA LEU A 44 2.866 0.139 -11.852 1.00 24.23 C ATOM 667 C LEU A 44 3.389 1.455 -12.446 1.00 35.22 C ATOM 668 O LEU A 44 4.551 1.556 -12.869 1.00 22.21 O ATOM 669 CB LEU A 44 2.286 -0.755 -12.932 1.00 3.21 C ATOM 670 CG LEU A 44 1.805 -2.143 -12.483 1.00 74.23 C ATOM 671 CD1 LEU A 44 1.199 -2.897 -13.650 1.00 60.23 C ATOM 672 CD2 LEU A 44 2.948 -2.944 -11.871 1.00 51.21 C ATOM 0 H LEU A 44 0.925 0.043 -11.106 1.00 34.54 H new ATOM 0 HA LEU A 44 3.707 -0.373 -11.384 1.00 24.23 H new ATOM 0 HB2 LEU A 44 1.446 -0.234 -13.392 1.00 3.21 H new ATOM 0 HB3 LEU A 44 3.041 -0.889 -13.707 1.00 3.21 H new ATOM 0 HG LEU A 44 1.039 -2.005 -11.720 1.00 74.23 H new ATOM 0 HD11 LEU A 44 0.863 -3.878 -13.314 1.00 60.23 H new ATOM 0 HD12 LEU A 44 0.350 -2.338 -14.043 1.00 60.23 H new ATOM 0 HD13 LEU A 44 1.947 -3.018 -14.433 1.00 60.23 H new ATOM 0 HD21 LEU A 44 2.581 -3.923 -11.561 1.00 51.21 H new ATOM 0 HD22 LEU A 44 3.740 -3.070 -12.609 1.00 51.21 H new ATOM 0 HD23 LEU A 44 3.341 -2.413 -11.004 1.00 51.21 H new ATOM 684 N ARG A 45 2.520 2.457 -12.454 1.00 63.24 N ATOM 685 CA ARG A 45 2.867 3.799 -12.879 1.00 15.32 C ATOM 686 C ARG A 45 3.906 4.411 -11.922 1.00 22.15 C ATOM 687 O ARG A 45 4.768 5.169 -12.338 1.00 73.24 O ATOM 688 CB ARG A 45 1.602 4.675 -12.937 1.00 51.11 C ATOM 689 CG ARG A 45 1.839 6.117 -13.369 1.00 43.34 C ATOM 690 CD ARG A 45 2.454 6.197 -14.757 1.00 62.43 C ATOM 691 NE ARG A 45 2.673 7.579 -15.185 1.00 61.03 N ATOM 692 CZ ARG A 45 3.230 7.944 -16.347 1.00 43.43 C ATOM 693 NH1 ARG A 45 3.633 7.022 -17.214 1.00 21.33 N ATOM 694 NH2 ARG A 45 3.375 9.229 -16.639 1.00 53.34 N ATOM 0 H ARG A 45 1.548 2.356 -12.163 1.00 63.24 H new ATOM 0 HA ARG A 45 3.306 3.753 -13.876 1.00 15.32 H new ATOM 0 HB2 ARG A 45 0.892 4.217 -13.625 1.00 51.11 H new ATOM 0 HB3 ARG A 45 1.135 4.678 -11.952 1.00 51.11 H new ATOM 0 HG2 ARG A 45 0.894 6.660 -13.359 1.00 43.34 H new ATOM 0 HG3 ARG A 45 2.496 6.608 -12.651 1.00 43.34 H new ATOM 0 HD2 ARG A 45 3.403 5.662 -14.763 1.00 62.43 H new ATOM 0 HD3 ARG A 45 1.801 5.696 -15.472 1.00 62.43 H new ATOM 0 HE ARG A 45 2.379 8.321 -14.550 1.00 61.03 H new ATOM 0 HH11 ARG A 45 3.519 6.032 -16.996 1.00 21.33 H new ATOM 0 HH12 ARG A 45 4.057 7.304 -18.098 1.00 21.33 H new ATOM 0 HH21 ARG A 45 3.062 9.941 -15.978 1.00 53.34 H new ATOM 0 HH22 ARG A 45 3.799 9.506 -17.524 1.00 53.34 H new ATOM 708 N GLY A 46 3.824 4.050 -10.650 1.00 23.53 N ATOM 709 CA GLY A 46 4.763 4.566 -9.669 1.00 4.43 C ATOM 710 C GLY A 46 4.093 5.464 -8.663 1.00 1.40 C ATOM 711 O GLY A 46 4.716 5.929 -7.714 1.00 64.23 O ATOM 0 H GLY A 46 3.124 3.409 -10.277 1.00 23.53 H new ATOM 0 HA2 GLY A 46 5.240 3.734 -9.151 1.00 4.43 H new ATOM 0 HA3 GLY A 46 5.552 5.118 -10.179 1.00 4.43 H new ATOM 715 N ARG A 47 2.824 5.700 -8.866 1.00 34.25 N ATOM 716 CA ARG A 47 2.049 6.552 -7.989 1.00 42.05 C ATOM 717 C ARG A 47 1.708 5.862 -6.696 1.00 20.52 C ATOM 718 O ARG A 47 1.367 4.685 -6.685 1.00 14.13 O ATOM 719 CB ARG A 47 0.781 7.035 -8.689 1.00 55.42 C ATOM 720 CG ARG A 47 1.031 8.062 -9.776 1.00 73.24 C ATOM 721 CD ARG A 47 1.527 9.371 -9.181 1.00 11.04 C ATOM 722 NE ARG A 47 1.822 10.374 -10.198 1.00 43.41 N ATOM 723 CZ ARG A 47 1.905 11.688 -9.971 1.00 31.22 C ATOM 724 NH1 ARG A 47 1.614 12.180 -8.766 1.00 4.44 N ATOM 725 NH2 ARG A 47 2.260 12.509 -10.955 1.00 35.05 N ATOM 0 H ARG A 47 2.293 5.309 -9.644 1.00 34.25 H new ATOM 0 HA ARG A 47 2.666 7.417 -7.746 1.00 42.05 H new ATOM 0 HB2 ARG A 47 0.269 6.177 -9.125 1.00 55.42 H new ATOM 0 HB3 ARG A 47 0.109 7.464 -7.946 1.00 55.42 H new ATOM 0 HG2 ARG A 47 1.766 7.678 -10.483 1.00 73.24 H new ATOM 0 HG3 ARG A 47 0.112 8.237 -10.335 1.00 73.24 H new ATOM 0 HD2 ARG A 47 0.774 9.763 -8.497 1.00 11.04 H new ATOM 0 HD3 ARG A 47 2.425 9.181 -8.592 1.00 11.04 H new ATOM 0 HE ARG A 47 1.976 10.048 -11.152 1.00 43.41 H new ATOM 0 HH11 ARG A 47 1.327 11.553 -8.015 1.00 4.44 H new ATOM 0 HH12 ARG A 47 1.678 13.184 -8.596 1.00 4.44 H new ATOM 0 HH21 ARG A 47 2.468 12.135 -11.881 1.00 35.05 H new ATOM 0 HH22 ARG A 47 2.324 13.513 -10.784 1.00 35.05 H new ATOM 739 N GLN A 48 1.824 6.595 -5.614 1.00 34.34 N ATOM 740 CA GLN A 48 1.468 6.110 -4.297 1.00 43.55 C ATOM 741 C GLN A 48 0.147 6.728 -3.918 1.00 64.14 C ATOM 742 O GLN A 48 0.058 7.947 -3.736 1.00 42.02 O ATOM 743 CB GLN A 48 2.529 6.485 -3.255 1.00 21.32 C ATOM 744 CG GLN A 48 3.905 5.913 -3.523 1.00 42.23 C ATOM 745 CD GLN A 48 4.887 6.230 -2.412 1.00 50.51 C ATOM 746 OE1 GLN A 48 5.013 5.467 -1.450 1.00 61.24 O ATOM 747 NE2 GLN A 48 5.592 7.328 -2.537 1.00 3.15 N ATOM 0 H GLN A 48 2.171 7.554 -5.621 1.00 34.34 H new ATOM 0 HA GLN A 48 1.401 5.022 -4.320 1.00 43.55 H new ATOM 0 HB2 GLN A 48 2.604 7.571 -3.207 1.00 21.32 H new ATOM 0 HB3 GLN A 48 2.193 6.145 -2.275 1.00 21.32 H new ATOM 0 HG2 GLN A 48 3.830 4.832 -3.641 1.00 42.23 H new ATOM 0 HG3 GLN A 48 4.284 6.311 -4.464 1.00 42.23 H new ATOM 0 HE21 GLN A 48 5.457 7.931 -3.348 1.00 3.15 H new ATOM 0 HE22 GLN A 48 6.276 7.579 -1.823 1.00 3.15 H new ATOM 756 N LEU A 49 -0.870 5.929 -3.826 1.00 54.14 N ATOM 757 CA LEU A 49 -2.189 6.456 -3.543 1.00 13.13 C ATOM 758 C LEU A 49 -2.659 5.955 -2.192 1.00 41.54 C ATOM 759 O LEU A 49 -2.347 4.823 -1.817 1.00 23.32 O ATOM 760 CB LEU A 49 -3.175 6.037 -4.638 1.00 4.15 C ATOM 761 CG LEU A 49 -4.527 6.755 -4.617 1.00 33.51 C ATOM 762 CD1 LEU A 49 -4.344 8.240 -4.897 1.00 50.13 C ATOM 763 CD2 LEU A 49 -5.479 6.148 -5.614 1.00 54.20 C ATOM 0 H LEU A 49 -0.824 4.916 -3.940 1.00 54.14 H new ATOM 0 HA LEU A 49 -2.141 7.545 -3.522 1.00 13.13 H new ATOM 0 HB2 LEU A 49 -2.708 6.207 -5.608 1.00 4.15 H new ATOM 0 HB3 LEU A 49 -3.351 4.965 -4.553 1.00 4.15 H new ATOM 0 HG LEU A 49 -4.957 6.635 -3.622 1.00 33.51 H new ATOM 0 HD11 LEU A 49 -5.314 8.736 -4.879 1.00 50.13 H new ATOM 0 HD12 LEU A 49 -3.699 8.677 -4.135 1.00 50.13 H new ATOM 0 HD13 LEU A 49 -3.888 8.372 -5.878 1.00 50.13 H new ATOM 0 HD21 LEU A 49 -6.431 6.678 -5.577 1.00 54.20 H new ATOM 0 HD22 LEU A 49 -5.057 6.229 -6.616 1.00 54.20 H new ATOM 0 HD23 LEU A 49 -5.639 5.097 -5.371 1.00 54.20 H new ATOM 775 N CYS A 50 -3.399 6.779 -1.468 1.00 52.24 N ATOM 776 CA CYS A 50 -3.847 6.431 -0.137 1.00 5.22 C ATOM 777 C CYS A 50 -5.036 5.471 -0.225 1.00 3.42 C ATOM 778 O CYS A 50 -5.963 5.706 -1.001 1.00 51.25 O ATOM 779 CB CYS A 50 -4.337 7.690 0.573 1.00 64.12 C ATOM 780 SG CYS A 50 -3.309 9.184 0.374 1.00 50.25 S ATOM 0 H CYS A 50 -3.702 7.699 -1.786 1.00 52.24 H new ATOM 0 HA CYS A 50 -3.019 5.970 0.401 1.00 5.22 H new ATOM 0 HB2 CYS A 50 -5.341 7.916 0.214 1.00 64.12 H new ATOM 0 HB3 CYS A 50 -4.420 7.472 1.638 1.00 64.12 H new ATOM 785 N ALA A 51 -5.020 4.408 0.543 1.00 63.05 N ATOM 786 CA ALA A 51 -6.153 3.505 0.602 1.00 71.34 C ATOM 787 C ALA A 51 -6.416 3.095 2.057 1.00 55.12 C ATOM 788 O ALA A 51 -5.498 3.160 2.894 1.00 33.32 O ATOM 789 CB ALA A 51 -5.926 2.306 -0.298 1.00 73.02 C ATOM 0 H ALA A 51 -4.235 4.144 1.138 1.00 63.05 H new ATOM 0 HA ALA A 51 -7.043 4.015 0.234 1.00 71.34 H new ATOM 0 HB1 ALA A 51 -6.787 1.640 -0.240 1.00 73.02 H new ATOM 0 HB2 ALA A 51 -5.796 2.643 -1.327 1.00 73.02 H new ATOM 0 HB3 ALA A 51 -5.032 1.773 0.025 1.00 73.02 H new ATOM 795 N PRO A 52 -7.671 2.692 2.390 1.00 12.25 N ATOM 796 CA PRO A 52 -8.072 2.369 3.777 1.00 51.41 C ATOM 797 C PRO A 52 -7.449 1.048 4.290 1.00 44.31 C ATOM 798 O PRO A 52 -7.817 -0.035 3.852 1.00 50.21 O ATOM 799 CB PRO A 52 -9.588 2.241 3.659 1.00 53.40 C ATOM 800 CG PRO A 52 -9.788 1.733 2.275 1.00 41.23 C ATOM 801 CD PRO A 52 -8.807 2.485 1.445 1.00 72.32 C ATOM 0 HA PRO A 52 -7.737 3.121 4.492 1.00 51.41 H new ATOM 0 HB2 PRO A 52 -9.991 1.552 4.401 1.00 53.40 H new ATOM 0 HB3 PRO A 52 -10.085 3.199 3.810 1.00 53.40 H new ATOM 0 HG2 PRO A 52 -9.611 0.659 2.219 1.00 41.23 H new ATOM 0 HG3 PRO A 52 -10.809 1.906 1.934 1.00 41.23 H new ATOM 0 HD2 PRO A 52 -8.503 1.919 0.564 1.00 72.32 H new ATOM 0 HD3 PRO A 52 -9.217 3.431 1.091 1.00 72.32 H new ATOM 809 N PRO A 53 -6.530 1.126 5.253 1.00 65.12 N ATOM 810 CA PRO A 53 -5.770 -0.041 5.721 1.00 74.32 C ATOM 811 C PRO A 53 -6.601 -1.060 6.518 1.00 65.32 C ATOM 812 O PRO A 53 -6.150 -2.186 6.757 1.00 2.01 O ATOM 813 CB PRO A 53 -4.689 0.580 6.605 1.00 72.32 C ATOM 814 CG PRO A 53 -5.277 1.857 7.085 1.00 44.00 C ATOM 815 CD PRO A 53 -6.158 2.356 5.979 1.00 72.25 C ATOM 0 HA PRO A 53 -5.391 -0.622 4.880 1.00 74.32 H new ATOM 0 HB2 PRO A 53 -4.434 -0.076 7.438 1.00 72.32 H new ATOM 0 HB3 PRO A 53 -3.771 0.754 6.044 1.00 72.32 H new ATOM 0 HG2 PRO A 53 -5.850 1.702 7.999 1.00 44.00 H new ATOM 0 HG3 PRO A 53 -4.496 2.581 7.317 1.00 44.00 H new ATOM 0 HD2 PRO A 53 -7.035 2.874 6.367 1.00 72.25 H new ATOM 0 HD3 PRO A 53 -5.632 3.060 5.334 1.00 72.25 H new ATOM 823 N ASP A 54 -7.800 -0.679 6.911 1.00 51.21 N ATOM 824 CA ASP A 54 -8.642 -1.563 7.705 1.00 5.52 C ATOM 825 C ASP A 54 -9.883 -2.019 6.951 1.00 50.02 C ATOM 826 O ASP A 54 -10.782 -2.628 7.533 1.00 74.14 O ATOM 827 CB ASP A 54 -9.028 -0.920 9.050 1.00 54.01 C ATOM 828 CG ASP A 54 -7.844 -0.723 9.988 1.00 73.41 C ATOM 829 OD1 ASP A 54 -7.466 -1.685 10.706 1.00 52.12 O ATOM 830 OD2 ASP A 54 -7.287 0.396 10.045 1.00 64.03 O ATOM 0 H ASP A 54 -8.214 0.228 6.698 1.00 51.21 H new ATOM 0 HA ASP A 54 -8.044 -2.451 7.910 1.00 5.52 H new ATOM 0 HB2 ASP A 54 -9.497 0.046 8.861 1.00 54.01 H new ATOM 0 HB3 ASP A 54 -9.772 -1.545 9.543 1.00 54.01 H new ATOM 835 N GLN A 55 -9.940 -1.739 5.662 1.00 24.30 N ATOM 836 CA GLN A 55 -11.061 -2.192 4.836 1.00 50.40 C ATOM 837 C GLN A 55 -10.762 -3.547 4.205 1.00 62.32 C ATOM 838 O GLN A 55 -9.647 -3.779 3.740 1.00 14.12 O ATOM 839 CB GLN A 55 -11.430 -1.163 3.770 1.00 34.41 C ATOM 840 CG GLN A 55 -12.141 0.066 4.315 1.00 71.13 C ATOM 841 CD GLN A 55 -13.539 -0.234 4.818 1.00 13.21 C ATOM 842 OE1 GLN A 55 -14.506 -0.157 4.062 1.00 45.12 O ATOM 843 NE2 GLN A 55 -13.669 -0.565 6.073 1.00 22.12 N ATOM 0 H GLN A 55 -9.231 -1.204 5.160 1.00 24.30 H new ATOM 0 HA GLN A 55 -11.924 -2.305 5.493 1.00 50.40 H new ATOM 0 HB2 GLN A 55 -10.522 -0.847 3.256 1.00 34.41 H new ATOM 0 HB3 GLN A 55 -12.069 -1.639 3.026 1.00 34.41 H new ATOM 0 HG2 GLN A 55 -11.551 0.490 5.128 1.00 71.13 H new ATOM 0 HG3 GLN A 55 -12.197 0.824 3.533 1.00 71.13 H new ATOM 0 HE21 GLN A 55 -12.847 -0.620 6.674 1.00 22.12 H new ATOM 0 HE22 GLN A 55 -14.593 -0.769 6.454 1.00 22.12 H new ATOM 852 N PRO A 56 -11.775 -4.449 4.172 1.00 33.41 N ATOM 853 CA PRO A 56 -11.631 -5.839 3.691 1.00 43.13 C ATOM 854 C PRO A 56 -10.954 -5.976 2.337 1.00 53.51 C ATOM 855 O PRO A 56 -10.098 -6.854 2.157 1.00 24.54 O ATOM 856 CB PRO A 56 -13.070 -6.329 3.600 1.00 20.33 C ATOM 857 CG PRO A 56 -13.787 -5.543 4.618 1.00 51.11 C ATOM 858 CD PRO A 56 -13.156 -4.184 4.615 1.00 74.25 C ATOM 0 HA PRO A 56 -10.989 -6.408 4.363 1.00 43.13 H new ATOM 0 HB2 PRO A 56 -13.484 -6.164 2.605 1.00 20.33 H new ATOM 0 HB3 PRO A 56 -13.140 -7.398 3.801 1.00 20.33 H new ATOM 0 HG2 PRO A 56 -14.850 -5.480 4.384 1.00 51.11 H new ATOM 0 HG3 PRO A 56 -13.704 -6.009 5.600 1.00 51.11 H new ATOM 0 HD2 PRO A 56 -13.672 -3.503 3.938 1.00 74.25 H new ATOM 0 HD3 PRO A 56 -13.180 -3.728 5.605 1.00 74.25 H new ATOM 866 N TRP A 57 -11.324 -5.115 1.384 1.00 13.22 N ATOM 867 CA TRP A 57 -10.756 -5.210 0.048 1.00 2.32 C ATOM 868 C TRP A 57 -9.249 -4.970 0.089 1.00 51.33 C ATOM 869 O TRP A 57 -8.485 -5.642 -0.604 1.00 53.21 O ATOM 870 CB TRP A 57 -11.455 -4.265 -0.962 1.00 0.12 C ATOM 871 CG TRP A 57 -11.171 -2.795 -0.807 1.00 31.54 C ATOM 872 CD1 TRP A 57 -11.764 -1.901 0.042 1.00 65.53 C ATOM 873 CD2 TRP A 57 -10.218 -2.050 -1.566 1.00 22.45 C ATOM 874 NE1 TRP A 57 -11.224 -0.661 -0.145 1.00 74.34 N ATOM 875 CE2 TRP A 57 -10.272 -0.726 -1.125 1.00 72.04 C ATOM 876 CE3 TRP A 57 -9.316 -2.386 -2.570 1.00 20.44 C ATOM 877 CZ2 TRP A 57 -9.456 0.269 -1.661 1.00 12.11 C ATOM 878 CZ3 TRP A 57 -8.516 -1.402 -3.093 1.00 74.31 C ATOM 879 CH2 TRP A 57 -8.587 -0.091 -2.637 1.00 23.03 C ATOM 0 H TRP A 57 -12.000 -4.362 1.513 1.00 13.22 H new ATOM 0 HA TRP A 57 -10.934 -6.224 -0.310 1.00 2.32 H new ATOM 0 HB2 TRP A 57 -11.164 -4.565 -1.969 1.00 0.12 H new ATOM 0 HB3 TRP A 57 -12.532 -4.416 -0.883 1.00 0.12 H new ATOM 0 HD1 TRP A 57 -12.541 -2.140 0.753 1.00 65.53 H new ATOM 0 HE1 TRP A 57 -11.489 0.181 0.366 1.00 74.34 H new ATOM 0 HE3 TRP A 57 -9.247 -3.402 -2.931 1.00 20.44 H new ATOM 0 HZ2 TRP A 57 -9.514 1.289 -1.311 1.00 12.11 H new ATOM 0 HZ3 TRP A 57 -7.816 -1.652 -3.876 1.00 74.31 H new ATOM 0 HH2 TRP A 57 -7.937 0.656 -3.069 1.00 23.03 H new ATOM 890 N VAL A 58 -8.835 -4.042 0.950 1.00 42.55 N ATOM 891 CA VAL A 58 -7.439 -3.708 1.134 1.00 63.03 C ATOM 892 C VAL A 58 -6.721 -4.812 1.882 1.00 22.41 C ATOM 893 O VAL A 58 -5.626 -5.214 1.494 1.00 4.35 O ATOM 894 CB VAL A 58 -7.265 -2.353 1.873 1.00 42.01 C ATOM 895 CG1 VAL A 58 -5.818 -2.099 2.225 1.00 5.14 C ATOM 896 CG2 VAL A 58 -7.764 -1.220 1.010 1.00 2.24 C ATOM 0 H VAL A 58 -9.469 -3.502 1.539 1.00 42.55 H new ATOM 0 HA VAL A 58 -6.994 -3.605 0.144 1.00 63.03 H new ATOM 0 HB VAL A 58 -7.847 -2.406 2.793 1.00 42.01 H new ATOM 0 HG11 VAL A 58 -5.732 -1.143 2.741 1.00 5.14 H new ATOM 0 HG12 VAL A 58 -5.456 -2.896 2.875 1.00 5.14 H new ATOM 0 HG13 VAL A 58 -5.221 -2.075 1.314 1.00 5.14 H new ATOM 0 HG21 VAL A 58 -7.636 -0.276 1.540 1.00 2.24 H new ATOM 0 HG22 VAL A 58 -7.196 -1.194 0.080 1.00 2.24 H new ATOM 0 HG23 VAL A 58 -8.820 -1.371 0.786 1.00 2.24 H new ATOM 906 N GLU A 59 -7.356 -5.322 2.926 1.00 73.13 N ATOM 907 CA GLU A 59 -6.784 -6.391 3.742 1.00 33.53 C ATOM 908 C GLU A 59 -6.360 -7.574 2.871 1.00 54.01 C ATOM 909 O GLU A 59 -5.281 -8.138 3.047 1.00 51.10 O ATOM 910 CB GLU A 59 -7.792 -6.867 4.792 1.00 34.04 C ATOM 911 CG GLU A 59 -8.253 -5.791 5.763 1.00 2.43 C ATOM 912 CD GLU A 59 -9.224 -6.329 6.785 1.00 23.40 C ATOM 913 OE1 GLU A 59 -8.778 -6.826 7.830 1.00 1.44 O ATOM 914 OE2 GLU A 59 -10.435 -6.292 6.555 1.00 45.55 O ATOM 0 H GLU A 59 -8.278 -5.011 3.233 1.00 73.13 H new ATOM 0 HA GLU A 59 -5.905 -5.989 4.246 1.00 33.53 H new ATOM 0 HB2 GLU A 59 -8.664 -7.274 4.280 1.00 34.04 H new ATOM 0 HB3 GLU A 59 -7.346 -7.683 5.360 1.00 34.04 H new ATOM 0 HG2 GLU A 59 -7.387 -5.368 6.273 1.00 2.43 H new ATOM 0 HG3 GLU A 59 -8.724 -4.980 5.208 1.00 2.43 H new ATOM 921 N ARG A 60 -7.189 -7.909 1.902 1.00 60.33 N ATOM 922 CA ARG A 60 -6.919 -9.043 1.044 1.00 71.42 C ATOM 923 C ARG A 60 -5.790 -8.775 0.051 1.00 2.21 C ATOM 924 O ARG A 60 -4.942 -9.636 -0.172 1.00 2.51 O ATOM 925 CB ARG A 60 -8.180 -9.514 0.323 1.00 64.31 C ATOM 926 CG ARG A 60 -9.320 -9.902 1.259 1.00 31.04 C ATOM 927 CD ARG A 60 -8.861 -10.900 2.320 1.00 70.44 C ATOM 928 NE ARG A 60 -8.271 -12.106 1.733 1.00 75.34 N ATOM 929 CZ ARG A 60 -7.358 -12.882 2.338 1.00 71.15 C ATOM 930 NH1 ARG A 60 -6.897 -12.563 3.551 1.00 51.11 N ATOM 931 NH2 ARG A 60 -6.902 -13.966 1.720 1.00 0.02 N ATOM 0 H ARG A 60 -8.054 -7.412 1.690 1.00 60.33 H new ATOM 0 HA ARG A 60 -6.582 -9.847 1.698 1.00 71.42 H new ATOM 0 HB2 ARG A 60 -8.523 -8.722 -0.342 1.00 64.31 H new ATOM 0 HB3 ARG A 60 -7.930 -10.370 -0.303 1.00 64.31 H new ATOM 0 HG2 ARG A 60 -9.713 -9.009 1.745 1.00 31.04 H new ATOM 0 HG3 ARG A 60 -10.136 -10.335 0.680 1.00 31.04 H new ATOM 0 HD2 ARG A 60 -8.131 -10.422 2.973 1.00 70.44 H new ATOM 0 HD3 ARG A 60 -9.710 -11.180 2.943 1.00 70.44 H new ATOM 0 HE ARG A 60 -8.576 -12.375 0.798 1.00 75.34 H new ATOM 0 HH11 ARG A 60 -7.239 -11.726 4.023 1.00 51.11 H new ATOM 0 HH12 ARG A 60 -6.203 -13.157 4.005 1.00 51.11 H new ATOM 0 HH21 ARG A 60 -7.246 -14.205 0.790 1.00 0.02 H new ATOM 0 HH22 ARG A 60 -6.208 -14.559 2.176 1.00 0.02 H new ATOM 945 N ILE A 61 -5.766 -7.595 -0.529 1.00 71.42 N ATOM 946 CA ILE A 61 -4.721 -7.243 -1.496 1.00 4.23 C ATOM 947 C ILE A 61 -3.362 -7.033 -0.838 1.00 3.13 C ATOM 948 O ILE A 61 -2.326 -7.331 -1.441 1.00 54.45 O ATOM 949 CB ILE A 61 -5.110 -6.070 -2.405 1.00 73.12 C ATOM 950 CG1 ILE A 61 -5.643 -4.915 -1.564 1.00 22.34 C ATOM 951 CG2 ILE A 61 -6.117 -6.533 -3.463 1.00 22.23 C ATOM 952 CD1 ILE A 61 -6.077 -3.713 -2.340 1.00 75.43 C ATOM 0 H ILE A 61 -6.450 -6.858 -0.356 1.00 71.42 H new ATOM 0 HA ILE A 61 -4.623 -8.110 -2.149 1.00 4.23 H new ATOM 0 HB ILE A 61 -4.229 -5.708 -2.935 1.00 73.12 H new ATOM 0 HG12 ILE A 61 -6.488 -5.274 -0.976 1.00 22.34 H new ATOM 0 HG13 ILE A 61 -4.869 -4.613 -0.858 1.00 22.34 H new ATOM 0 HG21 ILE A 61 -6.386 -5.692 -4.102 1.00 22.23 H new ATOM 0 HG22 ILE A 61 -5.671 -7.322 -4.069 1.00 22.23 H new ATOM 0 HG23 ILE A 61 -7.012 -6.915 -2.971 1.00 22.23 H new ATOM 0 HD11 ILE A 61 -6.440 -2.948 -1.653 1.00 75.43 H new ATOM 0 HD12 ILE A 61 -5.232 -3.321 -2.907 1.00 75.43 H new ATOM 0 HD13 ILE A 61 -6.876 -3.992 -3.027 1.00 75.43 H new ATOM 964 N ILE A 62 -3.367 -6.533 0.389 1.00 73.42 N ATOM 965 CA ILE A 62 -2.144 -6.448 1.186 1.00 74.32 C ATOM 966 C ILE A 62 -1.543 -7.843 1.331 1.00 35.22 C ATOM 967 O ILE A 62 -0.367 -8.055 1.042 1.00 0.13 O ATOM 968 CB ILE A 62 -2.404 -5.836 2.599 1.00 71.34 C ATOM 969 CG1 ILE A 62 -2.834 -4.371 2.485 1.00 60.53 C ATOM 970 CG2 ILE A 62 -1.183 -5.975 3.509 1.00 13.42 C ATOM 971 CD1 ILE A 62 -3.088 -3.698 3.823 1.00 42.20 C ATOM 0 H ILE A 62 -4.201 -6.179 0.857 1.00 73.42 H new ATOM 0 HA ILE A 62 -1.450 -5.786 0.668 1.00 74.32 H new ATOM 0 HB ILE A 62 -3.217 -6.400 3.056 1.00 71.34 H new ATOM 0 HG12 ILE A 62 -2.062 -3.817 1.951 1.00 60.53 H new ATOM 0 HG13 ILE A 62 -3.741 -4.315 1.883 1.00 60.53 H new ATOM 0 HG21 ILE A 62 -1.403 -5.537 4.483 1.00 13.42 H new ATOM 0 HG22 ILE A 62 -0.939 -7.030 3.632 1.00 13.42 H new ATOM 0 HG23 ILE A 62 -0.335 -5.456 3.062 1.00 13.42 H new ATOM 0 HD11 ILE A 62 -3.388 -2.663 3.659 1.00 42.20 H new ATOM 0 HD12 ILE A 62 -3.881 -4.227 4.351 1.00 42.20 H new ATOM 0 HD13 ILE A 62 -2.177 -3.721 4.421 1.00 42.20 H new ATOM 983 N GLN A 63 -2.376 -8.795 1.737 1.00 31.32 N ATOM 984 CA GLN A 63 -1.951 -10.177 1.887 1.00 24.05 C ATOM 985 C GLN A 63 -1.497 -10.739 0.553 1.00 14.33 C ATOM 986 O GLN A 63 -0.502 -11.439 0.480 1.00 54.51 O ATOM 987 CB GLN A 63 -3.069 -11.035 2.458 1.00 15.44 C ATOM 988 CG GLN A 63 -3.513 -10.645 3.853 1.00 12.43 C ATOM 989 CD GLN A 63 -2.384 -10.703 4.867 1.00 71.13 C ATOM 990 OE1 GLN A 63 -2.135 -11.738 5.477 1.00 25.03 O ATOM 991 NE2 GLN A 63 -1.712 -9.601 5.065 1.00 61.32 N ATOM 0 H GLN A 63 -3.356 -8.630 1.969 1.00 31.32 H new ATOM 0 HA GLN A 63 -1.114 -10.195 2.585 1.00 24.05 H new ATOM 0 HB2 GLN A 63 -3.928 -10.982 1.789 1.00 15.44 H new ATOM 0 HB3 GLN A 63 -2.741 -12.074 2.473 1.00 15.44 H new ATOM 0 HG2 GLN A 63 -3.923 -9.635 3.830 1.00 12.43 H new ATOM 0 HG3 GLN A 63 -4.317 -11.308 4.172 1.00 12.43 H new ATOM 0 HE21 GLN A 63 -1.947 -8.759 4.539 1.00 61.32 H new ATOM 0 HE22 GLN A 63 -0.952 -9.582 5.745 1.00 61.32 H new ATOM 1000 N ARG A 64 -2.235 -10.402 -0.494 1.00 52.02 N ATOM 1001 CA ARG A 64 -1.924 -10.816 -1.859 1.00 61.12 C ATOM 1002 C ARG A 64 -0.483 -10.407 -2.209 1.00 71.55 C ATOM 1003 O ARG A 64 0.313 -11.242 -2.669 1.00 1.32 O ATOM 1004 CB ARG A 64 -2.974 -10.194 -2.835 1.00 61.23 C ATOM 1005 CG ARG A 64 -2.930 -10.644 -4.310 1.00 34.30 C ATOM 1006 CD ARG A 64 -1.730 -10.106 -5.090 1.00 12.44 C ATOM 1007 NE ARG A 64 -1.737 -10.574 -6.480 1.00 72.34 N ATOM 1008 CZ ARG A 64 -1.040 -10.036 -7.488 1.00 32.54 C ATOM 1009 NH1 ARG A 64 -0.259 -8.977 -7.279 1.00 21.05 N ATOM 1010 NH2 ARG A 64 -1.130 -10.563 -8.705 1.00 3.25 N ATOM 0 H ARG A 64 -3.075 -9.828 -0.422 1.00 52.02 H new ATOM 0 HA ARG A 64 -1.983 -11.900 -1.954 1.00 61.12 H new ATOM 0 HB2 ARG A 64 -3.968 -10.415 -2.445 1.00 61.23 H new ATOM 0 HB3 ARG A 64 -2.856 -9.111 -2.810 1.00 61.23 H new ATOM 0 HG2 ARG A 64 -2.915 -11.733 -4.346 1.00 34.30 H new ATOM 0 HG3 ARG A 64 -3.846 -10.321 -4.805 1.00 34.30 H new ATOM 0 HD2 ARG A 64 -1.742 -9.016 -5.072 1.00 12.44 H new ATOM 0 HD3 ARG A 64 -0.807 -10.422 -4.603 1.00 12.44 H new ATOM 0 HE ARG A 64 -2.324 -11.379 -6.697 1.00 72.34 H new ATOM 0 HH11 ARG A 64 -0.189 -8.571 -6.346 1.00 21.05 H new ATOM 0 HH12 ARG A 64 0.269 -8.572 -8.052 1.00 21.05 H new ATOM 0 HH21 ARG A 64 -1.728 -11.373 -8.867 1.00 3.25 H new ATOM 0 HH22 ARG A 64 -0.601 -10.157 -9.477 1.00 3.25 H new ATOM 1024 N LEU A 65 -0.143 -9.143 -1.966 1.00 53.41 N ATOM 1025 CA LEU A 65 1.202 -8.663 -2.217 1.00 12.23 C ATOM 1026 C LEU A 65 2.214 -9.238 -1.237 1.00 10.44 C ATOM 1027 O LEU A 65 3.375 -9.422 -1.581 1.00 12.54 O ATOM 1028 CB LEU A 65 1.272 -7.139 -2.239 1.00 4.35 C ATOM 1029 CG LEU A 65 0.551 -6.442 -3.397 1.00 51.35 C ATOM 1030 CD1 LEU A 65 0.703 -4.945 -3.272 1.00 45.40 C ATOM 1031 CD2 LEU A 65 1.091 -6.918 -4.741 1.00 0.55 C ATOM 0 H LEU A 65 -0.782 -8.439 -1.597 1.00 53.41 H new ATOM 0 HA LEU A 65 1.470 -9.022 -3.211 1.00 12.23 H new ATOM 0 HB2 LEU A 65 0.858 -6.764 -1.303 1.00 4.35 H new ATOM 0 HB3 LEU A 65 2.321 -6.845 -2.263 1.00 4.35 H new ATOM 0 HG LEU A 65 -0.507 -6.698 -3.348 1.00 51.35 H new ATOM 0 HD11 LEU A 65 0.188 -4.457 -4.099 1.00 45.40 H new ATOM 0 HD12 LEU A 65 0.271 -4.613 -2.328 1.00 45.40 H new ATOM 0 HD13 LEU A 65 1.761 -4.683 -3.298 1.00 45.40 H new ATOM 0 HD21 LEU A 65 0.563 -6.408 -5.547 1.00 0.55 H new ATOM 0 HD22 LEU A 65 2.156 -6.693 -4.806 1.00 0.55 H new ATOM 0 HD23 LEU A 65 0.941 -7.994 -4.833 1.00 0.55 H new ATOM 1043 N GLN A 66 1.795 -9.531 -0.022 1.00 52.44 N ATOM 1044 CA GLN A 66 2.713 -10.140 0.925 1.00 20.05 C ATOM 1045 C GLN A 66 3.010 -11.588 0.559 1.00 22.03 C ATOM 1046 O GLN A 66 4.089 -12.096 0.854 1.00 31.54 O ATOM 1047 CB GLN A 66 2.268 -9.987 2.376 1.00 75.23 C ATOM 1048 CG GLN A 66 2.197 -8.540 2.822 1.00 12.42 C ATOM 1049 CD GLN A 66 1.944 -8.383 4.298 1.00 32.23 C ATOM 1050 OE1 GLN A 66 0.809 -8.314 4.744 1.00 42.21 O ATOM 1051 NE2 GLN A 66 3.003 -8.315 5.066 1.00 14.33 N ATOM 0 H GLN A 66 0.852 -9.364 0.328 1.00 52.44 H new ATOM 0 HA GLN A 66 3.649 -9.586 0.849 1.00 20.05 H new ATOM 0 HB2 GLN A 66 1.289 -10.449 2.501 1.00 75.23 H new ATOM 0 HB3 GLN A 66 2.960 -10.527 3.022 1.00 75.23 H new ATOM 0 HG2 GLN A 66 3.132 -8.042 2.566 1.00 12.42 H new ATOM 0 HG3 GLN A 66 1.405 -8.035 2.269 1.00 12.42 H new ATOM 0 HE21 GLN A 66 3.935 -8.377 4.656 1.00 14.33 H new ATOM 0 HE22 GLN A 66 2.896 -8.201 6.074 1.00 14.33 H new ATOM 1060 N ARG A 67 2.066 -12.235 -0.117 1.00 64.15 N ATOM 1061 CA ARG A 67 2.258 -13.594 -0.614 1.00 4.14 C ATOM 1062 C ARG A 67 3.215 -13.602 -1.811 1.00 41.44 C ATOM 1063 O ARG A 67 3.919 -14.578 -2.044 1.00 73.44 O ATOM 1064 CB ARG A 67 0.918 -14.261 -0.981 1.00 22.12 C ATOM 1065 CG ARG A 67 -0.016 -14.514 0.207 1.00 63.41 C ATOM 1066 CD ARG A 67 0.604 -15.483 1.210 1.00 24.33 C ATOM 1067 NE ARG A 67 0.870 -16.795 0.598 1.00 13.42 N ATOM 1068 CZ ARG A 67 1.777 -17.685 1.023 1.00 52.23 C ATOM 1069 NH1 ARG A 67 2.535 -17.424 2.084 1.00 32.22 N ATOM 1070 NH2 ARG A 67 1.910 -18.843 0.382 1.00 22.00 N ATOM 0 H ARG A 67 1.153 -11.836 -0.335 1.00 64.15 H new ATOM 0 HA ARG A 67 2.704 -14.178 0.191 1.00 4.14 H new ATOM 0 HB2 ARG A 67 0.401 -13.632 -1.705 1.00 22.12 H new ATOM 0 HB3 ARG A 67 1.123 -15.211 -1.474 1.00 22.12 H new ATOM 0 HG2 ARG A 67 -0.240 -13.569 0.703 1.00 63.41 H new ATOM 0 HG3 ARG A 67 -0.963 -14.917 -0.153 1.00 63.41 H new ATOM 0 HD2 ARG A 67 1.534 -15.064 1.595 1.00 24.33 H new ATOM 0 HD3 ARG A 67 -0.066 -15.606 2.061 1.00 24.33 H new ATOM 0 HE ARG A 67 0.316 -17.049 -0.220 1.00 13.42 H new ATOM 0 HH11 ARG A 67 2.429 -16.540 2.582 1.00 32.22 H new ATOM 0 HH12 ARG A 67 3.223 -18.108 2.400 1.00 32.22 H new ATOM 0 HH21 ARG A 67 1.324 -19.048 -0.427 1.00 22.00 H new ATOM 0 HH22 ARG A 67 2.598 -19.526 0.700 1.00 22.00 H new