USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 355 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 11 MET CE :methyl -118:sc= -17.9! (180deg=-19.7!) USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= -2.85 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.095) USER MOD Single : A 23 LYS NZ :NH3+ -150:sc= -0.417 (180deg=-1.61!) USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= -1.34 (180deg=-2.17!) USER MOD Single : A 30 ASN : amide:sc= -0.14 K(o=-0.14,f=-1.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 144:sc= -2.2! (180deg=-4.26!) USER MOD Single : A 39 THR OG1 : rot -37:sc= 1.05 USER MOD Single : A 41 GLN : amide:sc= -0.0237 X(o=-0.024,f=-0.024) USER MOD Single : A 45 GLN : amide:sc= -2.02 X(o=-2,f=-1.9) USER MOD Single : A 49 GLN : amide:sc= -0.05 X(o=-0.05,f=-0.34) USER MOD Single : A 52 LYS NZ :NH3+ -153:sc= -0.0352 (180deg=-0.408) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N GLU A 5 1.587 -6.188 -7.167 1.00 0.00 N ATOM 45 CA GLU A 5 2.461 -5.618 -8.185 1.00 0.00 C ATOM 46 C GLU A 5 1.802 -4.412 -8.846 1.00 0.00 C ATOM 47 O GLU A 5 2.440 -3.380 -9.059 1.00 0.00 O ATOM 48 CB GLU A 5 2.803 -6.672 -9.240 1.00 0.00 C ATOM 49 CG GLU A 5 3.239 -8.005 -8.651 1.00 0.00 C ATOM 50 CD GLU A 5 3.358 -9.094 -9.700 1.00 0.00 C ATOM 51 OE1 GLU A 5 4.449 -9.231 -10.292 1.00 0.00 O ATOM 52 OE2 GLU A 5 2.359 -9.809 -9.928 1.00 0.00 O ATOM 0 HA GLU A 5 3.381 -5.289 -7.702 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.933 -6.833 -9.876 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.599 -6.289 -9.879 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.200 -7.881 -8.151 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.522 -8.314 -7.891 1.00 0.00 H new ATOM 59 N ASP A 6 0.516 -4.546 -9.157 1.00 0.00 N ATOM 60 CA ASP A 6 -0.234 -3.464 -9.782 1.00 0.00 C ATOM 61 C ASP A 6 -0.460 -2.333 -8.786 1.00 0.00 C ATOM 62 O ASP A 6 -0.331 -1.156 -9.123 1.00 0.00 O ATOM 63 CB ASP A 6 -1.576 -3.978 -10.306 1.00 0.00 C ATOM 64 CG ASP A 6 -1.411 -5.058 -11.358 1.00 0.00 C ATOM 65 OD1 ASP A 6 -1.364 -4.715 -12.558 1.00 0.00 O ATOM 66 OD2 ASP A 6 -1.328 -6.246 -10.981 1.00 0.00 O ATOM 0 H ASP A 6 -0.027 -5.392 -8.986 1.00 0.00 H new ATOM 0 HA ASP A 6 0.346 -3.082 -10.622 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.161 -4.371 -9.475 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.141 -3.147 -10.728 1.00 0.00 H new ATOM 71 N ILE A 7 -0.790 -2.704 -7.553 1.00 0.00 N ATOM 72 CA ILE A 7 -1.025 -1.729 -6.498 1.00 0.00 C ATOM 73 C ILE A 7 0.255 -0.964 -6.180 1.00 0.00 C ATOM 74 O ILE A 7 0.239 0.255 -6.010 1.00 0.00 O ATOM 75 CB ILE A 7 -1.544 -2.410 -5.215 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.787 -3.246 -5.525 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.848 -1.374 -4.141 1.00 0.00 C ATOM 78 CD1 ILE A 7 -3.028 -4.363 -4.533 1.00 0.00 C ATOM 0 H ILE A 7 -0.900 -3.675 -7.261 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.783 -1.034 -6.858 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.766 -3.072 -4.836 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.659 -2.592 -5.543 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.688 -3.673 -6.523 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.213 -1.875 -3.245 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.940 -0.820 -3.903 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.609 -0.684 -4.506 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.925 -4.913 -4.816 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.173 -5.039 -4.532 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.159 -3.942 -3.536 1.00 0.00 H new ATOM 90 N LYS A 8 1.365 -1.692 -6.111 1.00 0.00 N ATOM 91 CA LYS A 8 2.660 -1.087 -5.824 1.00 0.00 C ATOM 92 C LYS A 8 3.066 -0.135 -6.942 1.00 0.00 C ATOM 93 O LYS A 8 3.495 0.990 -6.689 1.00 0.00 O ATOM 94 CB LYS A 8 3.726 -2.171 -5.650 1.00 0.00 C ATOM 95 CG LYS A 8 3.948 -2.583 -4.204 1.00 0.00 C ATOM 96 CD LYS A 8 5.332 -3.181 -4.003 1.00 0.00 C ATOM 97 CE LYS A 8 5.287 -4.414 -3.112 1.00 0.00 C ATOM 98 NZ LYS A 8 5.852 -5.611 -3.794 1.00 0.00 N ATOM 0 H LYS A 8 1.393 -2.702 -6.250 1.00 0.00 H new ATOM 0 HA LYS A 8 2.575 -0.521 -4.896 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.437 -3.049 -6.228 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.668 -1.812 -6.065 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.827 -1.716 -3.555 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.190 -3.309 -3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.758 -3.446 -4.971 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.990 -2.434 -3.559 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.845 -4.221 -2.196 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.256 -4.615 -2.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.803 -6.430 -3.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.304 -5.811 -4.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.844 -5.429 -4.049 1.00 0.00 H new ATOM 112 N ALA A 9 2.926 -0.596 -8.182 1.00 0.00 N ATOM 113 CA ALA A 9 3.279 0.213 -9.341 1.00 0.00 C ATOM 114 C ALA A 9 2.440 1.486 -9.401 1.00 0.00 C ATOM 115 O ALA A 9 2.951 2.562 -9.714 1.00 0.00 O ATOM 116 CB ALA A 9 3.107 -0.594 -10.619 1.00 0.00 C ATOM 0 H ALA A 9 2.571 -1.525 -8.408 1.00 0.00 H new ATOM 0 HA ALA A 9 4.325 0.504 -9.244 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.374 0.022 -11.477 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.755 -1.470 -10.586 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.069 -0.913 -10.711 1.00 0.00 H new ATOM 122 N LYS A 10 1.150 1.359 -9.103 1.00 0.00 N ATOM 123 CA LYS A 10 0.247 2.504 -9.130 1.00 0.00 C ATOM 124 C LYS A 10 0.624 3.522 -8.057 1.00 0.00 C ATOM 125 O LYS A 10 0.719 4.721 -8.328 1.00 0.00 O ATOM 126 CB LYS A 10 -1.199 2.043 -8.930 1.00 0.00 C ATOM 127 CG LYS A 10 -2.131 2.461 -10.056 1.00 0.00 C ATOM 128 CD LYS A 10 -3.213 1.421 -10.299 1.00 0.00 C ATOM 129 CE LYS A 10 -2.647 0.170 -10.952 1.00 0.00 C ATOM 130 NZ LYS A 10 -2.511 0.324 -12.427 1.00 0.00 N ATOM 0 H LYS A 10 0.708 0.478 -8.841 1.00 0.00 H new ATOM 0 HA LYS A 10 0.337 2.984 -10.105 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.216 0.957 -8.839 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.574 2.447 -7.990 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.593 3.418 -9.811 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.556 2.609 -10.970 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.684 1.157 -9.352 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.990 1.845 -10.935 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.672 -0.055 -10.520 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.296 -0.678 -10.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.122 -0.551 -12.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.445 0.514 -12.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.871 1.117 -12.636 1.00 0.00 H new ATOM 144 N MET A 11 0.849 3.039 -6.838 1.00 0.00 N ATOM 145 CA MET A 11 1.223 3.918 -5.738 1.00 0.00 C ATOM 146 C MET A 11 2.569 4.572 -6.023 1.00 0.00 C ATOM 147 O MET A 11 2.750 5.766 -5.788 1.00 0.00 O ATOM 148 CB MET A 11 1.280 3.138 -4.423 1.00 0.00 C ATOM 149 CG MET A 11 -0.066 2.580 -3.985 1.00 0.00 C ATOM 150 SD MET A 11 0.081 0.975 -3.178 1.00 0.00 S ATOM 151 CE MET A 11 -1.296 1.042 -2.035 1.00 0.00 C ATOM 0 H MET A 11 0.779 2.052 -6.590 1.00 0.00 H new ATOM 0 HA MET A 11 0.466 4.697 -5.644 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.987 2.316 -4.529 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.665 3.791 -3.640 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.543 3.284 -3.303 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.717 2.488 -4.854 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.923 0.981 -1.012 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.835 1.980 -2.169 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.969 0.206 -2.226 1.00 0.00 H new ATOM 161 N GLN A 12 3.503 3.788 -6.553 1.00 0.00 N ATOM 162 CA GLN A 12 4.824 4.298 -6.892 1.00 0.00 C ATOM 163 C GLN A 12 4.704 5.386 -7.949 1.00 0.00 C ATOM 164 O GLN A 12 5.403 6.398 -7.898 1.00 0.00 O ATOM 165 CB GLN A 12 5.721 3.167 -7.399 1.00 0.00 C ATOM 166 CG GLN A 12 7.173 3.303 -6.968 1.00 0.00 C ATOM 167 CD GLN A 12 7.971 4.209 -7.885 1.00 0.00 C ATOM 168 OE1 GLN A 12 8.001 4.011 -9.100 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.623 5.211 -7.307 1.00 0.00 N ATOM 0 H GLN A 12 3.368 2.798 -6.756 1.00 0.00 H new ATOM 0 HA GLN A 12 5.276 4.721 -5.995 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.331 2.215 -7.038 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.675 3.138 -8.488 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.211 3.696 -5.952 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.636 2.316 -6.946 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.570 5.338 -6.296 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.176 5.854 -7.874 1.00 0.00 H new ATOM 299 N PRO A 22 0.596 7.286 3.767 1.00 0.00 N ATOM 300 CA PRO A 22 0.656 7.346 5.232 1.00 0.00 C ATOM 301 C PRO A 22 1.899 6.665 5.793 1.00 0.00 C ATOM 302 O PRO A 22 2.631 5.991 5.068 1.00 0.00 O ATOM 303 CB PRO A 22 -0.606 6.602 5.674 1.00 0.00 C ATOM 304 CG PRO A 22 -1.538 6.711 4.517 1.00 0.00 C ATOM 305 CD PRO A 22 -0.671 6.701 3.290 1.00 0.00 C ATOM 0 HA PRO A 22 0.709 8.373 5.592 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.389 5.560 5.910 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.035 7.049 6.571 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.244 5.880 4.504 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.125 7.627 4.573 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.529 5.691 2.906 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.108 7.290 2.484 1.00 0.00 H new ATOM 313 N LYS A 23 2.133 6.847 7.089 1.00 0.00 N ATOM 314 CA LYS A 23 3.291 6.250 7.749 1.00 0.00 C ATOM 315 C LYS A 23 2.868 5.300 8.870 1.00 0.00 C ATOM 316 O LYS A 23 3.684 4.532 9.378 1.00 0.00 O ATOM 317 CB LYS A 23 4.222 7.336 8.301 1.00 0.00 C ATOM 318 CG LYS A 23 3.506 8.600 8.758 1.00 0.00 C ATOM 319 CD LYS A 23 2.848 8.412 10.117 1.00 0.00 C ATOM 320 CE LYS A 23 1.344 8.633 10.051 1.00 0.00 C ATOM 321 NZ LYS A 23 0.988 9.810 9.208 1.00 0.00 N ATOM 0 H LYS A 23 1.537 7.402 7.703 1.00 0.00 H new ATOM 0 HA LYS A 23 3.831 5.671 7.000 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.782 6.926 9.141 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.948 7.601 7.533 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.218 9.424 8.809 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.750 8.877 8.023 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.052 7.406 10.484 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.287 9.107 10.833 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.864 7.741 9.649 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.954 8.778 11.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.107 10.236 9.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.754 10.512 9.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.854 9.504 8.223 1.00 0.00 H new ATOM 335 N VAL A 24 1.591 5.343 9.247 1.00 0.00 N ATOM 336 CA VAL A 24 1.081 4.469 10.296 1.00 0.00 C ATOM 337 C VAL A 24 0.467 3.213 9.686 1.00 0.00 C ATOM 338 O VAL A 24 -0.292 3.290 8.723 1.00 0.00 O ATOM 339 CB VAL A 24 0.027 5.180 11.174 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.584 4.213 12.179 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.642 6.376 11.887 1.00 0.00 C ATOM 0 H VAL A 24 0.896 5.971 8.843 1.00 0.00 H new ATOM 0 HA VAL A 24 1.925 4.197 10.930 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.769 5.540 10.523 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.323 4.737 12.785 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.067 3.393 11.648 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.199 3.816 12.825 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.116 6.863 12.500 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.461 6.039 12.522 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.022 7.083 11.150 1.00 0.00 H new ATOM 351 N GLU A 25 0.812 2.060 10.244 1.00 0.00 N ATOM 352 CA GLU A 25 0.309 0.781 9.751 1.00 0.00 C ATOM 353 C GLU A 25 -1.208 0.798 9.546 1.00 0.00 C ATOM 354 O GLU A 25 -1.706 0.312 8.532 1.00 0.00 O ATOM 355 CB GLU A 25 0.686 -0.340 10.722 1.00 0.00 C ATOM 356 CG GLU A 25 0.301 -1.726 10.231 1.00 0.00 C ATOM 357 CD GLU A 25 0.864 -2.830 11.104 1.00 0.00 C ATOM 358 OE1 GLU A 25 2.103 -2.908 11.238 1.00 0.00 O ATOM 359 OE2 GLU A 25 0.065 -3.617 11.654 1.00 0.00 O ATOM 0 H GLU A 25 1.442 1.983 11.043 1.00 0.00 H new ATOM 0 HA GLU A 25 0.772 0.602 8.781 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.762 -0.311 10.897 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.202 -0.156 11.681 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.785 -1.809 10.202 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.658 -1.858 9.209 1.00 0.00 H new ATOM 366 N ALA A 26 -1.940 1.339 10.516 1.00 0.00 N ATOM 367 CA ALA A 26 -3.398 1.384 10.429 1.00 0.00 C ATOM 368 C ALA A 26 -3.880 2.327 9.329 1.00 0.00 C ATOM 369 O ALA A 26 -4.850 2.030 8.626 1.00 0.00 O ATOM 370 CB ALA A 26 -3.985 1.801 11.769 1.00 0.00 C ATOM 0 H ALA A 26 -1.552 1.750 11.365 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.743 0.382 10.173 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.072 1.832 11.696 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.693 1.081 12.534 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.611 2.789 12.039 1.00 0.00 H new ATOM 376 N LYS A 27 -3.198 3.456 9.169 1.00 0.00 N ATOM 377 CA LYS A 27 -3.572 4.419 8.142 1.00 0.00 C ATOM 378 C LYS A 27 -3.193 3.890 6.768 1.00 0.00 C ATOM 379 O LYS A 27 -3.898 4.111 5.780 1.00 0.00 O ATOM 380 CB LYS A 27 -2.894 5.767 8.398 1.00 0.00 C ATOM 381 CG LYS A 27 -3.857 6.858 8.836 1.00 0.00 C ATOM 382 CD LYS A 27 -4.490 7.558 7.643 1.00 0.00 C ATOM 383 CE LYS A 27 -6.006 7.436 7.662 1.00 0.00 C ATOM 384 NZ LYS A 27 -6.449 6.014 7.658 1.00 0.00 N ATOM 0 H LYS A 27 -2.391 3.724 9.732 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.652 4.565 8.178 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.129 5.640 9.164 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.385 6.087 7.489 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.638 6.425 9.461 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.327 7.588 9.448 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.209 8.611 7.647 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.101 7.128 6.720 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.399 7.936 8.547 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.422 7.948 6.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.460 5.966 7.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.899 5.481 6.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.298 5.601 8.600 1.00 0.00 H new ATOM 398 N PHE A 28 -2.083 3.165 6.720 1.00 0.00 N ATOM 399 CA PHE A 28 -1.613 2.578 5.481 1.00 0.00 C ATOM 400 C PHE A 28 -2.558 1.469 5.051 1.00 0.00 C ATOM 401 O PHE A 28 -2.993 1.415 3.901 1.00 0.00 O ATOM 402 CB PHE A 28 -0.197 2.028 5.653 1.00 0.00 C ATOM 403 CG PHE A 28 0.316 1.315 4.438 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.394 -0.067 4.412 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.712 2.027 3.320 1.00 0.00 C ATOM 406 CE1 PHE A 28 0.859 -0.726 3.291 1.00 0.00 C ATOM 407 CE2 PHE A 28 1.179 1.375 2.196 1.00 0.00 C ATOM 408 CZ PHE A 28 1.253 -0.003 2.181 1.00 0.00 C ATOM 0 H PHE A 28 -1.493 2.971 7.529 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.590 3.349 4.711 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.477 2.850 5.895 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.182 1.343 6.501 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.088 -0.636 5.278 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.655 3.105 3.326 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.915 -1.805 3.282 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.486 1.943 1.330 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.618 -0.516 1.303 1.00 0.00 H new ATOM 418 N ILE A 29 -2.885 0.594 5.994 1.00 0.00 N ATOM 419 CA ILE A 29 -3.792 -0.508 5.728 1.00 0.00 C ATOM 420 C ILE A 29 -5.148 0.023 5.280 1.00 0.00 C ATOM 421 O ILE A 29 -5.765 -0.521 4.366 1.00 0.00 O ATOM 422 CB ILE A 29 -3.967 -1.405 6.974 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.653 -2.117 7.296 1.00 0.00 C ATOM 424 CG2 ILE A 29 -5.082 -2.421 6.760 1.00 0.00 C ATOM 425 CD1 ILE A 29 -2.602 -2.693 8.695 1.00 0.00 C ATOM 0 H ILE A 29 -2.533 0.629 6.951 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.358 -1.112 4.931 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.243 -0.772 7.818 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.499 -2.920 6.576 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.829 -1.415 7.171 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.186 -3.040 7.651 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.019 -1.898 6.571 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.840 -3.052 5.905 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.641 -3.183 8.852 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.724 -1.891 9.423 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.404 -3.420 8.818 1.00 0.00 H new ATOM 437 N ASN A 30 -5.607 1.091 5.926 1.00 0.00 N ATOM 438 CA ASN A 30 -6.890 1.686 5.580 1.00 0.00 C ATOM 439 C ASN A 30 -6.861 2.283 4.174 1.00 0.00 C ATOM 440 O ASN A 30 -7.823 2.152 3.419 1.00 0.00 O ATOM 441 CB ASN A 30 -7.265 2.766 6.597 1.00 0.00 C ATOM 442 CG ASN A 30 -8.018 2.204 7.786 1.00 0.00 C ATOM 443 OD1 ASN A 30 -8.781 1.247 7.657 1.00 0.00 O ATOM 444 ND2 ASN A 30 -7.808 2.799 8.955 1.00 0.00 N ATOM 0 H ASN A 30 -5.113 1.558 6.686 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.642 0.897 5.601 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.360 3.263 6.946 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.877 3.524 6.108 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.288 2.465 9.791 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.167 3.590 9.017 1.00 0.00 H new ATOM 451 N TYR A 31 -5.756 2.940 3.824 1.00 0.00 N ATOM 452 CA TYR A 31 -5.625 3.552 2.502 1.00 0.00 C ATOM 453 C TYR A 31 -5.523 2.489 1.405 1.00 0.00 C ATOM 454 O TYR A 31 -6.259 2.534 0.420 1.00 0.00 O ATOM 455 CB TYR A 31 -4.427 4.523 2.480 1.00 0.00 C ATOM 456 CG TYR A 31 -3.309 4.190 1.504 1.00 0.00 C ATOM 457 CD1 TYR A 31 -3.527 4.153 0.129 1.00 0.00 C ATOM 458 CD2 TYR A 31 -2.024 3.937 1.966 1.00 0.00 C ATOM 459 CE1 TYR A 31 -2.498 3.871 -0.749 1.00 0.00 C ATOM 460 CE2 TYR A 31 -0.992 3.652 1.094 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.233 3.620 -0.261 1.00 0.00 C ATOM 462 OH TYR A 31 -0.205 3.342 -1.130 1.00 0.00 O ATOM 0 H TYR A 31 -4.945 3.062 4.431 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.526 4.129 2.295 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.799 5.521 2.247 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.004 4.567 3.483 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.517 4.348 -0.257 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.828 3.964 3.028 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.684 3.847 -1.813 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.000 3.455 1.473 1.00 0.00 H new ATOM 0 HH TYR A 31 0.620 3.190 -0.623 1.00 0.00 H new ATOM 472 N VAL A 32 -4.610 1.537 1.578 1.00 0.00 N ATOM 473 CA VAL A 32 -4.423 0.473 0.595 1.00 0.00 C ATOM 474 C VAL A 32 -5.638 -0.444 0.523 1.00 0.00 C ATOM 475 O VAL A 32 -6.100 -0.798 -0.562 1.00 0.00 O ATOM 476 CB VAL A 32 -3.184 -0.381 0.918 1.00 0.00 C ATOM 477 CG1 VAL A 32 -2.891 -1.355 -0.214 1.00 0.00 C ATOM 478 CG2 VAL A 32 -1.984 0.509 1.192 1.00 0.00 C ATOM 0 H VAL A 32 -3.990 1.480 2.386 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.284 0.966 -0.367 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.390 -0.963 1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.011 -1.949 0.035 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.746 -2.016 -0.356 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.705 -0.799 -1.133 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.116 -0.110 1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.775 1.119 0.313 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.199 1.158 2.041 1.00 0.00 H new ATOM 488 N LYS A 33 -6.144 -0.834 1.685 1.00 0.00 N ATOM 489 CA LYS A 33 -7.298 -1.724 1.755 1.00 0.00 C ATOM 490 C LYS A 33 -8.553 -1.054 1.204 1.00 0.00 C ATOM 491 O LYS A 33 -9.379 -1.700 0.566 1.00 0.00 O ATOM 492 CB LYS A 33 -7.542 -2.171 3.198 1.00 0.00 C ATOM 493 CG LYS A 33 -8.561 -3.292 3.323 1.00 0.00 C ATOM 494 CD LYS A 33 -9.590 -2.995 4.403 1.00 0.00 C ATOM 495 CE LYS A 33 -9.150 -3.537 5.754 1.00 0.00 C ATOM 496 NZ LYS A 33 -10.294 -4.094 6.528 1.00 0.00 N ATOM 0 H LYS A 33 -5.775 -0.549 2.592 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.078 -2.596 1.140 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.598 -2.499 3.633 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.881 -1.316 3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.066 -3.434 2.368 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.049 -4.226 3.554 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.744 -1.918 4.474 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.547 -3.437 4.127 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.399 -4.313 5.607 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.677 -2.740 6.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.952 -4.453 7.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.999 -3.347 6.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.730 -4.871 5.992 1.00 0.00 H new ATOM 510 N ASN A 34 -8.697 0.238 1.463 1.00 0.00 N ATOM 511 CA ASN A 34 -9.863 0.981 0.996 1.00 0.00 C ATOM 512 C ASN A 34 -9.747 1.338 -0.485 1.00 0.00 C ATOM 513 O ASN A 34 -10.740 1.329 -1.212 1.00 0.00 O ATOM 514 CB ASN A 34 -10.043 2.255 1.823 1.00 0.00 C ATOM 515 CG ASN A 34 -11.346 2.965 1.514 1.00 0.00 C ATOM 516 OD1 ASN A 34 -11.431 3.746 0.566 1.00 0.00 O ATOM 517 ND2 ASN A 34 -12.370 2.698 2.316 1.00 0.00 N ATOM 0 H ASN A 34 -8.025 0.793 1.992 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.735 0.339 1.121 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.012 2.004 2.883 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.210 2.931 1.631 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -13.272 3.147 2.158 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.255 2.044 3.090 1.00 0.00 H new ATOM 524 N CYS A 35 -8.537 1.673 -0.920 1.00 0.00 N ATOM 525 CA CYS A 35 -8.304 2.057 -2.309 1.00 0.00 C ATOM 526 C CYS A 35 -8.190 0.849 -3.239 1.00 0.00 C ATOM 527 O CYS A 35 -8.716 0.867 -4.352 1.00 0.00 O ATOM 528 CB CYS A 35 -7.037 2.907 -2.412 1.00 0.00 C ATOM 529 SG CYS A 35 -7.243 4.612 -1.848 1.00 0.00 S ATOM 0 H CYS A 35 -7.703 1.687 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 35 -9.170 2.636 -2.630 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.248 2.435 -1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.703 2.917 -3.449 1.00 0.00 H new ATOM 0 HG CYS A 35 -6.117 5.249 -1.972 1.00 0.00 H new ATOM 535 N PHE A 36 -7.483 -0.188 -2.798 1.00 0.00 N ATOM 536 CA PHE A 36 -7.291 -1.378 -3.625 1.00 0.00 C ATOM 537 C PHE A 36 -8.012 -2.603 -3.064 1.00 0.00 C ATOM 538 O PHE A 36 -7.763 -3.726 -3.502 1.00 0.00 O ATOM 539 CB PHE A 36 -5.799 -1.679 -3.769 1.00 0.00 C ATOM 540 CG PHE A 36 -4.975 -0.469 -4.106 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.523 -0.260 -5.399 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.655 0.461 -3.129 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.766 0.853 -5.711 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.898 1.575 -3.435 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.453 1.772 -4.728 1.00 0.00 C ATOM 0 H PHE A 36 -7.037 -0.230 -1.882 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.725 -1.163 -4.602 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.432 -2.111 -2.838 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.661 -2.431 -4.546 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.765 -0.975 -6.171 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.002 0.313 -2.117 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.419 1.004 -6.723 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.654 2.291 -2.664 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.862 2.643 -4.970 1.00 0.00 H new ATOM 555 N ARG A 37 -8.906 -2.394 -2.103 1.00 0.00 N ATOM 556 CA ARG A 37 -9.649 -3.502 -1.507 1.00 0.00 C ATOM 557 C ARG A 37 -8.704 -4.587 -0.992 1.00 0.00 C ATOM 558 O ARG A 37 -9.090 -5.750 -0.871 1.00 0.00 O ATOM 559 CB ARG A 37 -10.615 -4.099 -2.532 1.00 0.00 C ATOM 560 CG ARG A 37 -11.844 -3.240 -2.780 1.00 0.00 C ATOM 561 CD ARG A 37 -12.879 -3.976 -3.616 1.00 0.00 C ATOM 562 NE ARG A 37 -12.597 -3.879 -5.047 1.00 0.00 N ATOM 563 CZ ARG A 37 -12.657 -2.743 -5.738 1.00 0.00 C ATOM 564 NH1 ARG A 37 -12.986 -1.607 -5.136 1.00 0.00 N ATOM 565 NH2 ARG A 37 -12.386 -2.743 -7.036 1.00 0.00 N ATOM 0 H ARG A 37 -9.133 -1.476 -1.722 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.215 -3.112 -0.661 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.087 -4.245 -3.475 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.933 -5.084 -2.189 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.285 -2.950 -1.826 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.551 -2.321 -3.288 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.903 -5.025 -3.322 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.868 -3.565 -3.413 1.00 0.00 H new ATOM 0 HE ARG A 37 -12.339 -4.731 -5.545 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.195 -1.601 -4.138 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.030 -0.740 -5.672 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -12.132 -3.613 -7.504 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.432 -1.873 -7.567 1.00 0.00 H new ATOM 579 N MET A 38 -7.466 -4.202 -0.690 1.00 0.00 N ATOM 580 CA MET A 38 -6.473 -5.147 -0.189 1.00 0.00 C ATOM 581 C MET A 38 -6.732 -5.477 1.278 1.00 0.00 C ATOM 582 O MET A 38 -6.190 -4.832 2.176 1.00 0.00 O ATOM 583 CB MET A 38 -5.061 -4.575 -0.359 1.00 0.00 C ATOM 584 CG MET A 38 -4.554 -4.627 -1.791 1.00 0.00 C ATOM 585 SD MET A 38 -4.479 -6.307 -2.441 1.00 0.00 S ATOM 586 CE MET A 38 -5.680 -6.212 -3.766 1.00 0.00 C ATOM 0 H MET A 38 -7.128 -3.244 -0.783 1.00 0.00 H new ATOM 0 HA MET A 38 -6.554 -6.066 -0.769 1.00 0.00 H new ATOM 0 HB2 MET A 38 -5.053 -3.540 -0.017 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.374 -5.128 0.282 1.00 0.00 H new ATOM 0 HG2 MET A 38 -5.205 -4.025 -2.425 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.561 -4.179 -1.837 1.00 0.00 H new ATOM 0 HE1 MET A 38 -5.345 -6.822 -4.605 1.00 0.00 H new ATOM 0 HE2 MET A 38 -6.643 -6.579 -3.411 1.00 0.00 H new ATOM 0 HE3 MET A 38 -5.784 -5.176 -4.090 1.00 0.00 H new ATOM 596 N THR A 39 -7.567 -6.486 1.514 1.00 0.00 N ATOM 597 CA THR A 39 -7.903 -6.899 2.874 1.00 0.00 C ATOM 598 C THR A 39 -7.231 -8.222 3.240 1.00 0.00 C ATOM 599 O THR A 39 -7.545 -8.820 4.269 1.00 0.00 O ATOM 600 CB THR A 39 -9.419 -7.028 3.027 1.00 0.00 C ATOM 601 OG1 THR A 39 -9.762 -7.352 4.362 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.023 -8.086 2.128 1.00 0.00 C ATOM 0 H THR A 39 -8.023 -7.032 0.783 1.00 0.00 H new ATOM 0 HA THR A 39 -7.533 -6.132 3.554 1.00 0.00 H new ATOM 0 HB THR A 39 -9.822 -6.057 2.740 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.092 -7.964 4.733 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.101 -8.126 2.286 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.818 -7.839 1.086 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.586 -9.056 2.363 1.00 0.00 H new ATOM 610 N ASP A 40 -6.303 -8.674 2.400 1.00 0.00 N ATOM 611 CA ASP A 40 -5.592 -9.923 2.652 1.00 0.00 C ATOM 612 C ASP A 40 -4.383 -9.680 3.548 1.00 0.00 C ATOM 613 O ASP A 40 -3.591 -8.772 3.300 1.00 0.00 O ATOM 614 CB ASP A 40 -5.146 -10.557 1.333 1.00 0.00 C ATOM 615 CG ASP A 40 -6.283 -11.255 0.613 1.00 0.00 C ATOM 616 OD1 ASP A 40 -6.531 -12.443 0.906 1.00 0.00 O ATOM 617 OD2 ASP A 40 -6.927 -10.613 -0.244 1.00 0.00 O ATOM 0 H ASP A 40 -6.027 -8.196 1.542 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.272 -10.607 3.161 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.729 -9.786 0.685 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.349 -11.274 1.529 1.00 0.00 H new ATOM 622 N GLN A 41 -4.247 -10.491 4.594 1.00 0.00 N ATOM 623 CA GLN A 41 -3.133 -10.349 5.524 1.00 0.00 C ATOM 624 C GLN A 41 -1.796 -10.423 4.792 1.00 0.00 C ATOM 625 O GLN A 41 -0.834 -9.754 5.168 1.00 0.00 O ATOM 626 CB GLN A 41 -3.198 -11.435 6.600 1.00 0.00 C ATOM 627 CG GLN A 41 -4.514 -11.459 7.360 1.00 0.00 C ATOM 628 CD GLN A 41 -4.783 -10.165 8.103 1.00 0.00 C ATOM 629 OE1 GLN A 41 -5.670 -9.396 7.732 1.00 0.00 O ATOM 630 NE2 GLN A 41 -4.016 -9.918 9.158 1.00 0.00 N ATOM 0 H GLN A 41 -4.891 -11.249 4.817 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.213 -9.371 5.998 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.039 -12.407 6.133 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.382 -11.284 7.307 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -5.329 -11.649 6.662 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.504 -12.286 8.070 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.293 -10.584 9.430 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.150 -9.062 9.697 1.00 0.00 H new ATOM 639 N GLU A 42 -1.746 -11.230 3.737 1.00 0.00 N ATOM 640 CA GLU A 42 -0.529 -11.376 2.947 1.00 0.00 C ATOM 641 C GLU A 42 -0.230 -10.090 2.185 1.00 0.00 C ATOM 642 O GLU A 42 0.903 -9.605 2.179 1.00 0.00 O ATOM 643 CB GLU A 42 -0.663 -12.550 1.974 1.00 0.00 C ATOM 644 CG GLU A 42 0.358 -13.652 2.206 1.00 0.00 C ATOM 645 CD GLU A 42 0.126 -14.857 1.316 1.00 0.00 C ATOM 646 OE1 GLU A 42 1.035 -15.197 0.529 1.00 0.00 O ATOM 647 OE2 GLU A 42 -0.963 -15.462 1.407 1.00 0.00 O ATOM 0 H GLU A 42 -2.532 -11.792 3.410 1.00 0.00 H new ATOM 0 HA GLU A 42 0.300 -11.578 3.625 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.665 -12.970 2.061 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.560 -12.179 0.954 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.359 -13.259 2.026 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.321 -13.963 3.250 1.00 0.00 H new ATOM 654 N ALA A 43 -1.258 -9.538 1.548 1.00 0.00 N ATOM 655 CA ALA A 43 -1.113 -8.304 0.788 1.00 0.00 C ATOM 656 C ALA A 43 -0.802 -7.139 1.717 1.00 0.00 C ATOM 657 O ALA A 43 -0.005 -6.262 1.386 1.00 0.00 O ATOM 658 CB ALA A 43 -2.375 -8.023 -0.013 1.00 0.00 C ATOM 0 H ALA A 43 -2.201 -9.927 1.544 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.281 -8.422 0.093 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.251 -7.098 -0.575 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.558 -8.846 -0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.222 -7.924 0.666 1.00 0.00 H new ATOM 664 N ILE A 44 -1.432 -7.145 2.886 1.00 0.00 N ATOM 665 CA ILE A 44 -1.222 -6.097 3.876 1.00 0.00 C ATOM 666 C ILE A 44 0.211 -6.131 4.396 1.00 0.00 C ATOM 667 O ILE A 44 0.857 -5.093 4.537 1.00 0.00 O ATOM 668 CB ILE A 44 -2.203 -6.246 5.059 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.643 -6.067 4.578 1.00 0.00 C ATOM 670 CG2 ILE A 44 -1.880 -5.245 6.160 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.674 -6.630 5.531 1.00 0.00 C ATOM 0 H ILE A 44 -2.094 -7.866 3.171 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.405 -5.140 3.388 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.094 -7.249 5.471 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.839 -5.005 4.430 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.756 -6.550 3.607 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -2.584 -5.369 6.983 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -0.866 -5.416 6.521 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.958 -4.232 5.765 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.672 -6.467 5.125 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.505 -7.699 5.660 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.589 -6.130 6.496 1.00 0.00 H new ATOM 683 N GLN A 45 0.702 -7.334 4.675 1.00 0.00 N ATOM 684 CA GLN A 45 2.059 -7.508 5.175 1.00 0.00 C ATOM 685 C GLN A 45 3.077 -7.088 4.121 1.00 0.00 C ATOM 686 O GLN A 45 4.061 -6.414 4.428 1.00 0.00 O ATOM 687 CB GLN A 45 2.291 -8.966 5.580 1.00 0.00 C ATOM 688 CG GLN A 45 2.118 -9.217 7.070 1.00 0.00 C ATOM 689 CD GLN A 45 0.705 -9.633 7.430 1.00 0.00 C ATOM 690 OE1 GLN A 45 0.432 -10.811 7.661 1.00 0.00 O ATOM 691 NE2 GLN A 45 -0.202 -8.665 7.480 1.00 0.00 N ATOM 0 H GLN A 45 0.179 -8.203 4.563 1.00 0.00 H new ATOM 0 HA GLN A 45 2.187 -6.873 6.052 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.598 -9.602 5.030 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.298 -9.261 5.284 1.00 0.00 H new ATOM 0 HG2 GLN A 45 2.814 -9.994 7.387 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.378 -8.312 7.620 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.069 -7.702 7.281 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.169 -8.884 7.717 1.00 0.00 H new ATOM 700 N ASP A 46 2.833 -7.487 2.878 1.00 0.00 N ATOM 701 CA ASP A 46 3.729 -7.147 1.779 1.00 0.00 C ATOM 702 C ASP A 46 3.672 -5.652 1.480 1.00 0.00 C ATOM 703 O ASP A 46 4.705 -5.005 1.292 1.00 0.00 O ATOM 704 CB ASP A 46 3.362 -7.947 0.527 1.00 0.00 C ATOM 705 CG ASP A 46 4.252 -9.160 0.335 1.00 0.00 C ATOM 706 OD1 ASP A 46 4.588 -9.815 1.344 1.00 0.00 O ATOM 707 OD2 ASP A 46 4.612 -9.454 -0.824 1.00 0.00 O ATOM 0 H ASP A 46 2.024 -8.045 2.606 1.00 0.00 H new ATOM 0 HA ASP A 46 4.746 -7.403 2.076 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.323 -8.269 0.597 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.438 -7.302 -0.348 1.00 0.00 H new ATOM 712 N LEU A 47 2.460 -5.106 1.440 1.00 0.00 N ATOM 713 CA LEU A 47 2.278 -3.688 1.165 1.00 0.00 C ATOM 714 C LEU A 47 2.889 -2.848 2.278 1.00 0.00 C ATOM 715 O LEU A 47 3.479 -1.793 2.028 1.00 0.00 O ATOM 716 CB LEU A 47 0.786 -3.365 1.028 1.00 0.00 C ATOM 717 CG LEU A 47 0.241 -3.377 -0.403 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.597 -2.080 -1.113 1.00 0.00 C ATOM 719 CD2 LEU A 47 0.778 -4.576 -1.171 1.00 0.00 C ATOM 0 H LEU A 47 1.594 -5.623 1.594 1.00 0.00 H new ATOM 0 HA LEU A 47 2.782 -3.450 0.228 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.220 -4.084 1.621 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.603 -2.381 1.460 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.845 -3.461 -0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.204 -2.102 -2.129 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.162 -1.239 -0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.681 -1.969 -1.146 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.379 -4.567 -2.185 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.866 -4.526 -1.208 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.474 -5.495 -0.670 1.00 0.00 H new ATOM 731 N TRP A 48 2.763 -3.330 3.509 1.00 0.00 N ATOM 732 CA TRP A 48 3.321 -2.624 4.648 1.00 0.00 C ATOM 733 C TRP A 48 4.839 -2.707 4.610 1.00 0.00 C ATOM 734 O TRP A 48 5.536 -1.714 4.830 1.00 0.00 O ATOM 735 CB TRP A 48 2.785 -3.198 5.961 1.00 0.00 C ATOM 736 CG TRP A 48 3.299 -2.482 7.174 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.727 -3.052 8.339 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.440 -1.064 7.345 1.00 0.00 C ATOM 739 NE1 TRP A 48 4.126 -2.079 9.222 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.960 -0.851 8.636 1.00 0.00 C ATOM 741 CE3 TRP A 48 3.179 0.047 6.535 1.00 0.00 C ATOM 742 CZ2 TRP A 48 4.224 0.423 9.132 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.441 1.309 7.028 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.959 1.489 8.316 1.00 0.00 C ATOM 0 H TRP A 48 2.283 -4.200 3.739 1.00 0.00 H new ATOM 0 HA TRP A 48 3.020 -1.578 4.593 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.696 -3.150 5.953 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.057 -4.252 6.027 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.749 -4.113 8.537 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.487 -2.243 10.162 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.779 -0.081 5.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.624 0.565 10.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.243 2.172 6.410 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.153 2.490 8.673 1.00 0.00 H new ATOM 755 N GLN A 49 5.347 -3.897 4.299 1.00 0.00 N ATOM 756 CA GLN A 49 6.782 -4.107 4.198 1.00 0.00 C ATOM 757 C GLN A 49 7.355 -3.171 3.145 1.00 0.00 C ATOM 758 O GLN A 49 8.459 -2.647 3.291 1.00 0.00 O ATOM 759 CB GLN A 49 7.088 -5.561 3.835 1.00 0.00 C ATOM 760 CG GLN A 49 6.867 -6.534 4.983 1.00 0.00 C ATOM 761 CD GLN A 49 8.134 -7.264 5.383 1.00 0.00 C ATOM 762 OE1 GLN A 49 9.218 -6.681 5.407 1.00 0.00 O ATOM 763 NE2 GLN A 49 8.004 -8.547 5.699 1.00 0.00 N ATOM 0 H GLN A 49 4.784 -4.727 4.113 1.00 0.00 H new ATOM 0 HA GLN A 49 7.242 -3.893 5.163 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.461 -5.856 2.994 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.123 -5.634 3.502 1.00 0.00 H new ATOM 0 HG2 GLN A 49 6.478 -5.991 5.844 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.108 -7.262 4.696 1.00 0.00 H new ATOM 0 HE21 GLN A 49 7.086 -8.990 5.665 1.00 0.00 H new ATOM 0 HE22 GLN A 49 8.822 -9.090 5.975 1.00 0.00 H new ATOM 772 N TRP A 50 6.578 -2.954 2.087 1.00 0.00 N ATOM 773 CA TRP A 50 6.985 -2.066 1.008 1.00 0.00 C ATOM 774 C TRP A 50 7.023 -0.623 1.500 1.00 0.00 C ATOM 775 O TRP A 50 7.966 0.113 1.214 1.00 0.00 O ATOM 776 CB TRP A 50 6.025 -2.192 -0.176 1.00 0.00 C ATOM 777 CG TRP A 50 6.412 -1.344 -1.348 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.610 -1.350 -2.005 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.599 -0.364 -2.004 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.590 -0.434 -3.029 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.367 0.184 -3.049 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.296 0.102 -1.809 1.00 0.00 C ATOM 783 CZ2 TRP A 50 5.874 1.174 -3.895 1.00 0.00 C ATOM 784 CZ3 TRP A 50 3.808 1.085 -2.649 1.00 0.00 C ATOM 785 CH2 TRP A 50 4.595 1.611 -3.681 1.00 0.00 C ATOM 0 H TRP A 50 5.662 -3.383 1.956 1.00 0.00 H new ATOM 0 HA TRP A 50 7.984 -2.353 0.680 1.00 0.00 H new ATOM 0 HB2 TRP A 50 5.982 -3.235 -0.490 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.022 -1.915 0.148 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.450 -1.982 -1.756 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.360 -0.245 -3.670 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.682 -0.299 -1.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.479 1.582 -4.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.803 1.454 -2.507 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.184 2.377 -4.321 1.00 0.00 H new ATOM 796 N ARG A 51 5.994 -0.225 2.248 1.00 0.00 N ATOM 797 CA ARG A 51 5.924 1.132 2.783 1.00 0.00 C ATOM 798 C ARG A 51 7.105 1.411 3.706 1.00 0.00 C ATOM 799 O ARG A 51 7.624 2.527 3.750 1.00 0.00 O ATOM 800 CB ARG A 51 4.619 1.348 3.551 1.00 0.00 C ATOM 801 CG ARG A 51 4.099 2.774 3.471 1.00 0.00 C ATOM 802 CD ARG A 51 4.558 3.604 4.660 1.00 0.00 C ATOM 803 NE ARG A 51 5.126 4.885 4.246 1.00 0.00 N ATOM 804 CZ ARG A 51 5.870 5.656 5.036 1.00 0.00 C ATOM 805 NH1 ARG A 51 6.136 5.282 6.281 1.00 0.00 N ATOM 806 NH2 ARG A 51 6.349 6.805 4.579 1.00 0.00 N ATOM 0 H ARG A 51 5.203 -0.819 2.495 1.00 0.00 H new ATOM 0 HA ARG A 51 5.959 1.821 1.939 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.860 0.670 3.160 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.774 1.084 4.597 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.446 3.237 2.547 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.010 2.763 3.433 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.714 3.780 5.327 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.301 3.044 5.228 1.00 0.00 H new ATOM 0 HE ARG A 51 4.942 5.207 3.296 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.770 4.399 6.638 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.707 5.877 6.881 1.00 0.00 H new ATOM 0 HH21 ARG A 51 6.147 7.097 3.623 1.00 0.00 H new ATOM 0 HH22 ARG A 51 6.919 7.396 5.184 1.00 0.00 H new ATOM 820 N LYS A 52 7.524 0.388 4.443 1.00 0.00 N ATOM 821 CA LYS A 52 8.645 0.520 5.368 1.00 0.00 C ATOM 822 C LYS A 52 9.943 0.738 4.603 1.00 0.00 C ATOM 823 O LYS A 52 10.857 1.408 5.084 1.00 0.00 O ATOM 824 CB LYS A 52 8.762 -0.725 6.249 1.00 0.00 C ATOM 825 CG LYS A 52 7.559 -0.950 7.150 1.00 0.00 C ATOM 826 CD LYS A 52 7.315 -2.431 7.392 1.00 0.00 C ATOM 827 CE LYS A 52 7.628 -2.823 8.827 1.00 0.00 C ATOM 828 NZ LYS A 52 8.994 -2.394 9.235 1.00 0.00 N ATOM 0 H LYS A 52 7.105 -0.542 4.418 1.00 0.00 H new ATOM 0 HA LYS A 52 8.462 1.385 6.005 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.896 -1.599 5.612 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.656 -0.640 6.866 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.717 -0.446 8.103 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.674 -0.504 6.696 1.00 0.00 H new ATOM 0 HD2 LYS A 52 6.276 -2.670 7.167 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.932 -3.018 6.711 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.892 -2.374 9.494 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.540 -3.904 8.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.348 -3.027 9.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.631 -2.436 8.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.958 -1.419 9.596 1.00 0.00 H new ATOM 842 N SER A 53 10.007 0.178 3.401 1.00 0.00 N ATOM 843 CA SER A 53 11.182 0.320 2.554 1.00 0.00 C ATOM 844 C SER A 53 10.983 1.457 1.556 1.00 0.00 C ATOM 845 O SER A 53 11.930 1.892 0.900 1.00 0.00 O ATOM 846 CB SER A 53 11.464 -0.987 1.811 1.00 0.00 C ATOM 847 OG SER A 53 12.400 -1.784 2.517 1.00 0.00 O ATOM 0 H SER A 53 9.257 -0.379 2.992 1.00 0.00 H new ATOM 0 HA SER A 53 12.037 0.555 3.187 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.535 -1.542 1.680 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.847 -0.767 0.815 1.00 0.00 H new ATOM 0 HG SER A 53 12.562 -2.614 2.022 1.00 0.00 H new ATOM 853 N LEU A 54 9.744 1.934 1.444 1.00 0.00 N ATOM 854 CA LEU A 54 9.424 3.020 0.525 1.00 0.00 C ATOM 855 C LEU A 54 10.236 4.269 0.855 1.00 0.00 C ATOM 856 O LEU A 54 10.551 5.034 -0.081 1.00 0.00 O ATOM 857 CB LEU A 54 7.927 3.338 0.580 1.00 0.00 C ATOM 858 CG LEU A 54 7.099 2.748 -0.563 1.00 0.00 C ATOM 859 CD1 LEU A 54 5.613 2.944 -0.302 1.00 0.00 C ATOM 860 CD2 LEU A 54 7.498 3.378 -1.889 1.00 0.00 C ATOM 861 OXT LEU A 54 10.551 4.471 2.047 1.00 0.00 O ATOM 0 H LEU A 54 8.948 1.585 1.978 1.00 0.00 H new ATOM 0 HA LEU A 54 9.682 2.698 -0.484 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.527 2.971 1.525 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.800 4.421 0.579 1.00 0.00 H new ATOM 0 HG LEU A 54 7.299 1.678 -0.617 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.040 2.518 -1.125 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.338 2.446 0.628 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.395 4.009 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.899 2.947 -2.691 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.327 4.454 -1.847 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.554 3.185 -2.080 1.00 0.00 H new