USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=7 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 -110:sc= -17.9! (180deg=-17.8!) USER MOD Set 1.2: A 31 TYR OH : rot 15:sc= -3.31! 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= -0.242 K(o=-0.24,f=-2.2!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 33 LYS NZ :NH3+ -171:sc= -1.61 (180deg=-2.14!) USER MOD Single : A 34 ASN : amide:sc= -0.14 K(o=-0.14,f=-1.9) USER MOD Single : A 35 CYS SG : rot 91:sc= -0.354 USER MOD Single : A 38 MET CE :methyl 139:sc= -1.26 (180deg=-3.59!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.809 K(o=-0.81,f=-2.8!) USER MOD Single : A 45 GLN : amide:sc= -1.33 K(o=-1.3,f=-4.6!) USER MOD Single : A 49 GLN : amide:sc= -0.247 K(o=-0.25,f=-1.8!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N GLU A 5 1.897 -6.360 -7.362 1.00 0.00 N ATOM 45 CA GLU A 5 2.770 -5.698 -8.326 1.00 0.00 C ATOM 46 C GLU A 5 2.062 -4.510 -8.971 1.00 0.00 C ATOM 47 O GLU A 5 2.644 -3.435 -9.124 1.00 0.00 O ATOM 48 CB GLU A 5 3.222 -6.687 -9.403 1.00 0.00 C ATOM 49 CG GLU A 5 2.104 -7.576 -9.925 1.00 0.00 C ATOM 50 CD GLU A 5 1.830 -7.364 -11.402 1.00 0.00 C ATOM 51 OE1 GLU A 5 2.176 -8.256 -12.204 1.00 0.00 O ATOM 52 OE2 GLU A 5 1.269 -6.305 -11.755 1.00 0.00 O ATOM 0 HA GLU A 5 3.647 -5.330 -7.793 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.652 -6.131 -10.237 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.014 -7.316 -8.997 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.366 -8.620 -9.754 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.194 -7.379 -9.359 1.00 0.00 H new ATOM 59 N ASP A 6 0.798 -4.707 -9.336 1.00 0.00 N ATOM 60 CA ASP A 6 0.010 -3.647 -9.952 1.00 0.00 C ATOM 61 C ASP A 6 -0.276 -2.546 -8.938 1.00 0.00 C ATOM 62 O ASP A 6 -0.289 -1.362 -9.275 1.00 0.00 O ATOM 63 CB ASP A 6 -1.303 -4.208 -10.503 1.00 0.00 C ATOM 64 CG ASP A 6 -1.227 -4.499 -11.989 1.00 0.00 C ATOM 65 OD1 ASP A 6 -0.772 -3.615 -12.745 1.00 0.00 O ATOM 66 OD2 ASP A 6 -1.624 -5.611 -12.397 1.00 0.00 O ATOM 0 H ASP A 6 0.300 -5.589 -9.216 1.00 0.00 H new ATOM 0 HA ASP A 6 0.583 -3.226 -10.778 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.557 -5.123 -9.969 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.107 -3.496 -10.315 1.00 0.00 H new ATOM 71 N ILE A 7 -0.494 -2.950 -7.691 1.00 0.00 N ATOM 72 CA ILE A 7 -0.769 -2.005 -6.618 1.00 0.00 C ATOM 73 C ILE A 7 0.472 -1.180 -6.301 1.00 0.00 C ATOM 74 O ILE A 7 0.383 0.017 -6.030 1.00 0.00 O ATOM 75 CB ILE A 7 -1.238 -2.732 -5.340 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.448 -3.616 -5.647 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.571 -1.731 -4.242 1.00 0.00 C ATOM 78 CD1 ILE A 7 -2.594 -4.790 -4.702 1.00 0.00 C ATOM 0 H ILE A 7 -0.485 -3.927 -7.399 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.567 -1.345 -6.959 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.425 -3.366 -4.986 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.352 -3.009 -5.602 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.365 -3.990 -6.668 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.899 -2.265 -3.350 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.685 -1.141 -4.006 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.367 -1.069 -4.582 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.472 -5.373 -4.979 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.706 -5.420 -4.764 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.708 -4.424 -3.682 1.00 0.00 H new ATOM 90 N LYS A 8 1.630 -1.828 -6.346 1.00 0.00 N ATOM 91 CA LYS A 8 2.892 -1.156 -6.071 1.00 0.00 C ATOM 92 C LYS A 8 3.212 -0.150 -7.170 1.00 0.00 C ATOM 93 O LYS A 8 3.602 0.984 -6.892 1.00 0.00 O ATOM 94 CB LYS A 8 4.025 -2.177 -5.951 1.00 0.00 C ATOM 95 CG LYS A 8 4.081 -2.867 -4.597 1.00 0.00 C ATOM 96 CD LYS A 8 5.458 -3.449 -4.324 1.00 0.00 C ATOM 97 CE LYS A 8 5.434 -4.411 -3.147 1.00 0.00 C ATOM 98 NZ LYS A 8 6.673 -5.234 -3.075 1.00 0.00 N ATOM 0 H LYS A 8 1.720 -2.819 -6.571 1.00 0.00 H new ATOM 0 HA LYS A 8 2.797 -0.623 -5.125 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.907 -2.931 -6.729 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.976 -1.676 -6.134 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.825 -2.154 -3.813 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.336 -3.662 -4.561 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.817 -3.969 -5.212 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.161 -2.642 -4.121 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.318 -3.848 -2.221 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.567 -5.067 -3.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.616 -5.876 -2.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.771 -5.791 -3.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.498 -4.610 -2.968 1.00 0.00 H new ATOM 112 N ALA A 9 3.041 -0.571 -8.420 1.00 0.00 N ATOM 113 CA ALA A 9 3.310 0.297 -9.559 1.00 0.00 C ATOM 114 C ALA A 9 2.357 1.488 -9.578 1.00 0.00 C ATOM 115 O ALA A 9 2.769 2.622 -9.825 1.00 0.00 O ATOM 116 CB ALA A 9 3.203 -0.489 -10.858 1.00 0.00 C ATOM 0 H ALA A 9 2.718 -1.506 -8.668 1.00 0.00 H new ATOM 0 HA ALA A 9 4.326 0.680 -9.462 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.406 0.172 -11.701 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.928 -1.303 -10.852 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.198 -0.900 -10.953 1.00 0.00 H new ATOM 122 N LYS A 10 1.080 1.226 -9.310 1.00 0.00 N ATOM 123 CA LYS A 10 0.075 2.282 -9.296 1.00 0.00 C ATOM 124 C LYS A 10 0.371 3.290 -8.191 1.00 0.00 C ATOM 125 O LYS A 10 0.355 4.503 -8.419 1.00 0.00 O ATOM 126 CB LYS A 10 -1.321 1.683 -9.101 1.00 0.00 C ATOM 127 CG LYS A 10 -2.183 1.730 -10.354 1.00 0.00 C ATOM 128 CD LYS A 10 -3.296 2.761 -10.233 1.00 0.00 C ATOM 129 CE LYS A 10 -4.669 2.112 -10.304 1.00 0.00 C ATOM 130 NZ LYS A 10 -5.104 1.884 -11.709 1.00 0.00 N ATOM 0 H LYS A 10 0.719 0.295 -9.101 1.00 0.00 H new ATOM 0 HA LYS A 10 0.107 2.799 -10.255 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.221 0.647 -8.777 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.829 2.220 -8.300 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.559 1.967 -11.216 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.616 0.746 -10.535 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.195 3.298 -9.290 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.199 3.497 -11.031 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.649 1.161 -9.772 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.397 2.746 -9.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.045 1.440 -11.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.148 2.794 -12.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.424 1.258 -12.186 1.00 0.00 H new ATOM 144 N MET A 11 0.653 2.784 -6.996 1.00 0.00 N ATOM 145 CA MET A 11 0.963 3.645 -5.866 1.00 0.00 C ATOM 146 C MET A 11 2.231 4.440 -6.145 1.00 0.00 C ATOM 147 O MET A 11 2.303 5.633 -5.856 1.00 0.00 O ATOM 148 CB MET A 11 1.126 2.817 -4.591 1.00 0.00 C ATOM 149 CG MET A 11 -0.136 2.071 -4.187 1.00 0.00 C ATOM 150 SD MET A 11 0.209 0.647 -3.137 1.00 0.00 S ATOM 151 CE MET A 11 -1.034 0.854 -1.865 1.00 0.00 C ATOM 0 H MET A 11 0.673 1.786 -6.787 1.00 0.00 H new ATOM 0 HA MET A 11 0.136 4.341 -5.722 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.933 2.099 -4.734 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.426 3.475 -3.776 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.804 2.753 -3.661 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.660 1.739 -5.083 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.553 1.137 -0.929 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.734 1.634 -2.164 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.573 -0.083 -1.727 1.00 0.00 H new ATOM 161 N GLN A 12 3.224 3.775 -6.732 1.00 0.00 N ATOM 162 CA GLN A 12 4.482 4.427 -7.070 1.00 0.00 C ATOM 163 C GLN A 12 4.222 5.595 -8.009 1.00 0.00 C ATOM 164 O GLN A 12 4.773 6.682 -7.835 1.00 0.00 O ATOM 165 CB GLN A 12 5.445 3.432 -7.722 1.00 0.00 C ATOM 166 CG GLN A 12 6.909 3.727 -7.438 1.00 0.00 C ATOM 167 CD GLN A 12 7.440 4.885 -8.259 1.00 0.00 C ATOM 168 OE1 GLN A 12 6.898 5.213 -9.314 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.507 5.511 -7.776 1.00 0.00 N ATOM 0 H GLN A 12 3.180 2.787 -6.982 1.00 0.00 H new ATOM 0 HA GLN A 12 4.940 4.800 -6.154 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.210 2.428 -7.369 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.284 3.437 -8.800 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.032 3.951 -6.378 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.502 2.837 -7.646 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.924 5.204 -6.897 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.910 6.298 -8.284 1.00 0.00 H new ATOM 299 N PRO A 22 1.224 7.224 3.339 1.00 0.00 N ATOM 300 CA PRO A 22 0.954 7.209 4.780 1.00 0.00 C ATOM 301 C PRO A 22 1.988 6.402 5.557 1.00 0.00 C ATOM 302 O PRO A 22 2.153 5.203 5.332 1.00 0.00 O ATOM 303 CB PRO A 22 -0.424 6.550 4.878 1.00 0.00 C ATOM 304 CG PRO A 22 -1.067 6.822 3.563 1.00 0.00 C ATOM 305 CD PRO A 22 0.045 6.817 2.551 1.00 0.00 C ATOM 0 HA PRO A 22 0.994 8.209 5.211 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.339 5.479 5.063 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.006 6.970 5.698 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.812 6.062 3.328 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.583 7.782 3.572 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.179 5.831 2.106 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.152 7.511 1.734 1.00 0.00 H new ATOM 313 N LYS A 23 2.681 7.069 6.473 1.00 0.00 N ATOM 314 CA LYS A 23 3.702 6.419 7.289 1.00 0.00 C ATOM 315 C LYS A 23 3.067 5.627 8.432 1.00 0.00 C ATOM 316 O LYS A 23 3.724 4.799 9.060 1.00 0.00 O ATOM 317 CB LYS A 23 4.682 7.470 7.834 1.00 0.00 C ATOM 318 CG LYS A 23 5.365 7.083 9.141 1.00 0.00 C ATOM 319 CD LYS A 23 4.546 7.520 10.350 1.00 0.00 C ATOM 320 CE LYS A 23 4.201 6.346 11.257 1.00 0.00 C ATOM 321 NZ LYS A 23 4.583 6.608 12.672 1.00 0.00 N ATOM 0 H LYS A 23 2.555 8.062 6.670 1.00 0.00 H new ATOM 0 HA LYS A 23 4.251 5.715 6.663 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.447 7.659 7.081 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.144 8.406 7.984 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.511 6.003 9.170 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.354 7.540 9.185 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.105 8.265 10.917 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.627 8.000 10.012 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.131 6.146 11.201 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.712 5.451 10.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.332 5.786 13.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.608 6.774 12.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.076 7.447 13.019 1.00 0.00 H new ATOM 335 N VAL A 24 1.790 5.879 8.698 1.00 0.00 N ATOM 336 CA VAL A 24 1.090 5.176 9.764 1.00 0.00 C ATOM 337 C VAL A 24 0.479 3.881 9.248 1.00 0.00 C ATOM 338 O VAL A 24 -0.379 3.897 8.370 1.00 0.00 O ATOM 339 CB VAL A 24 -0.019 6.048 10.383 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.594 5.381 11.622 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.513 7.435 10.712 1.00 0.00 C ATOM 0 H VAL A 24 1.223 6.560 8.193 1.00 0.00 H new ATOM 0 HA VAL A 24 1.827 4.948 10.534 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.821 6.156 9.653 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.376 6.012 12.045 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.016 4.413 11.352 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.196 5.239 12.359 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.284 8.037 11.148 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.334 7.350 11.424 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.871 7.913 9.800 1.00 0.00 H new ATOM 351 N GLU A 25 0.939 2.759 9.796 1.00 0.00 N ATOM 352 CA GLU A 25 0.453 1.441 9.393 1.00 0.00 C ATOM 353 C GLU A 25 -1.066 1.419 9.226 1.00 0.00 C ATOM 354 O GLU A 25 -1.581 0.890 8.243 1.00 0.00 O ATOM 355 CB GLU A 25 0.873 0.391 10.423 1.00 0.00 C ATOM 356 CG GLU A 25 0.541 -1.033 10.008 1.00 0.00 C ATOM 357 CD GLU A 25 1.077 -2.064 10.982 1.00 0.00 C ATOM 358 OE1 GLU A 25 2.179 -1.848 11.528 1.00 0.00 O ATOM 359 OE2 GLU A 25 0.393 -3.086 11.200 1.00 0.00 O ATOM 0 H GLU A 25 1.652 2.736 10.525 1.00 0.00 H new ATOM 0 HA GLU A 25 0.899 1.209 8.426 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.947 0.470 10.594 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.383 0.608 11.372 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.541 -1.142 9.928 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.954 -1.225 9.018 1.00 0.00 H new ATOM 366 N ALA A 26 -1.778 1.988 10.192 1.00 0.00 N ATOM 367 CA ALA A 26 -3.236 2.015 10.142 1.00 0.00 C ATOM 368 C ALA A 26 -3.739 2.864 8.978 1.00 0.00 C ATOM 369 O ALA A 26 -4.719 2.510 8.315 1.00 0.00 O ATOM 370 CB ALA A 26 -3.786 2.543 11.457 1.00 0.00 C ATOM 0 H ALA A 26 -1.373 2.434 11.015 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.590 0.996 9.985 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.875 2.561 11.415 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.465 1.894 12.272 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.413 3.553 11.628 1.00 0.00 H new ATOM 376 N LYS A 27 -3.056 3.973 8.717 1.00 0.00 N ATOM 377 CA LYS A 27 -3.437 4.851 7.620 1.00 0.00 C ATOM 378 C LYS A 27 -3.102 4.195 6.291 1.00 0.00 C ATOM 379 O LYS A 27 -3.827 4.344 5.306 1.00 0.00 O ATOM 380 CB LYS A 27 -2.722 6.198 7.740 1.00 0.00 C ATOM 381 CG LYS A 27 -3.455 7.340 7.055 1.00 0.00 C ATOM 382 CD LYS A 27 -2.614 8.607 7.026 1.00 0.00 C ATOM 383 CE LYS A 27 -3.396 9.808 7.533 1.00 0.00 C ATOM 384 NZ LYS A 27 -3.214 10.012 8.997 1.00 0.00 N ATOM 0 H LYS A 27 -2.241 4.283 9.247 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.512 5.026 7.668 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.596 6.440 8.795 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.724 6.109 7.311 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.712 7.049 6.036 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.392 7.536 7.576 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.723 8.467 7.638 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.275 8.796 6.008 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.074 10.702 6.999 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.455 9.670 7.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.763 10.840 9.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.545 9.169 9.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.207 10.169 9.203 1.00 0.00 H new ATOM 398 N PHE A 28 -2.006 3.445 6.281 1.00 0.00 N ATOM 399 CA PHE A 28 -1.580 2.740 5.088 1.00 0.00 C ATOM 400 C PHE A 28 -2.548 1.608 4.785 1.00 0.00 C ATOM 401 O PHE A 28 -2.989 1.438 3.650 1.00 0.00 O ATOM 402 CB PHE A 28 -0.164 2.190 5.263 1.00 0.00 C ATOM 403 CG PHE A 28 0.335 1.446 4.060 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.741 2.130 2.926 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.394 0.063 4.062 1.00 0.00 C ATOM 406 CE1 PHE A 28 1.197 1.447 1.815 1.00 0.00 C ATOM 407 CE2 PHE A 28 0.849 -0.626 2.956 1.00 0.00 C ATOM 408 CZ PHE A 28 1.251 0.067 1.830 1.00 0.00 C ATOM 0 H PHE A 28 -1.398 3.312 7.089 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.575 3.440 4.252 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.515 3.015 5.479 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.144 1.526 6.127 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.701 3.209 2.910 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.080 -0.483 4.939 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.511 1.991 0.936 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.891 -1.705 2.971 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.607 -0.470 0.963 1.00 0.00 H new ATOM 418 N ILE A 29 -2.886 0.844 5.818 1.00 0.00 N ATOM 419 CA ILE A 29 -3.813 -0.266 5.670 1.00 0.00 C ATOM 420 C ILE A 29 -5.160 0.235 5.164 1.00 0.00 C ATOM 421 O ILE A 29 -5.775 -0.382 4.297 1.00 0.00 O ATOM 422 CB ILE A 29 -4.013 -1.018 7.005 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.697 -1.653 7.456 1.00 0.00 C ATOM 424 CG2 ILE A 29 -5.095 -2.083 6.869 1.00 0.00 C ATOM 425 CD1 ILE A 29 -2.639 -1.933 8.942 1.00 0.00 C ATOM 0 H ILE A 29 -2.531 0.975 6.765 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.383 -0.958 4.946 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.334 -0.299 7.759 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.548 -2.586 6.913 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.873 -0.992 7.187 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.219 -2.600 7.821 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.036 -1.611 6.587 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.805 -2.801 6.102 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.678 -2.383 9.190 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.756 -1.000 9.493 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.442 -2.618 9.215 1.00 0.00 H new ATOM 437 N ASN A 30 -5.613 1.360 5.709 1.00 0.00 N ATOM 438 CA ASN A 30 -6.887 1.935 5.301 1.00 0.00 C ATOM 439 C ASN A 30 -6.830 2.438 3.859 1.00 0.00 C ATOM 440 O ASN A 30 -7.781 2.265 3.096 1.00 0.00 O ATOM 441 CB ASN A 30 -7.271 3.082 6.238 1.00 0.00 C ATOM 442 CG ASN A 30 -8.655 3.628 5.947 1.00 0.00 C ATOM 443 OD1 ASN A 30 -8.829 4.479 5.075 1.00 0.00 O ATOM 444 ND2 ASN A 30 -9.649 3.139 6.679 1.00 0.00 N ATOM 0 H ASN A 30 -5.120 1.887 6.429 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.644 1.153 5.359 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.231 2.733 7.270 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.540 3.885 6.144 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.603 3.468 6.529 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.459 2.434 7.391 1.00 0.00 H new ATOM 451 N TYR A 31 -5.714 3.063 3.490 1.00 0.00 N ATOM 452 CA TYR A 31 -5.545 3.593 2.138 1.00 0.00 C ATOM 453 C TYR A 31 -5.424 2.469 1.104 1.00 0.00 C ATOM 454 O TYR A 31 -6.133 2.466 0.098 1.00 0.00 O ATOM 455 CB TYR A 31 -4.335 4.548 2.099 1.00 0.00 C ATOM 456 CG TYR A 31 -3.253 4.222 1.082 1.00 0.00 C ATOM 457 CD1 TYR A 31 -1.954 3.959 1.495 1.00 0.00 C ATOM 458 CD2 TYR A 31 -3.520 4.202 -0.284 1.00 0.00 C ATOM 459 CE1 TYR A 31 -0.953 3.688 0.585 1.00 0.00 C ATOM 460 CE2 TYR A 31 -2.524 3.925 -1.201 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.242 3.671 -0.760 1.00 0.00 C ATOM 462 OH TYR A 31 -0.244 3.406 -1.669 1.00 0.00 O ATOM 0 H TYR A 31 -4.915 3.215 4.106 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.436 4.161 1.871 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.700 5.555 1.899 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.880 4.565 3.089 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.722 3.967 2.550 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.522 4.406 -0.633 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.052 3.490 0.927 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.748 3.907 -2.257 1.00 0.00 H new ATOM 0 HH TYR A 31 0.530 3.025 -1.204 1.00 0.00 H new ATOM 472 N VAL A 32 -4.523 1.523 1.352 1.00 0.00 N ATOM 473 CA VAL A 32 -4.317 0.403 0.434 1.00 0.00 C ATOM 474 C VAL A 32 -5.535 -0.509 0.375 1.00 0.00 C ATOM 475 O VAL A 32 -5.965 -0.923 -0.702 1.00 0.00 O ATOM 476 CB VAL A 32 -3.098 -0.442 0.848 1.00 0.00 C ATOM 477 CG1 VAL A 32 -2.804 -1.510 -0.194 1.00 0.00 C ATOM 478 CG2 VAL A 32 -1.887 0.446 1.072 1.00 0.00 C ATOM 0 H VAL A 32 -3.925 1.508 2.178 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.146 0.841 -0.549 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.330 -0.944 1.787 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.939 -2.095 0.119 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.668 -2.166 -0.296 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.594 -1.035 -1.152 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.035 -0.168 1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.652 0.979 0.151 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.104 1.165 1.862 1.00 0.00 H new ATOM 488 N LYS A 33 -6.073 -0.833 1.542 1.00 0.00 N ATOM 489 CA LYS A 33 -7.232 -1.716 1.635 1.00 0.00 C ATOM 490 C LYS A 33 -8.456 -1.123 0.944 1.00 0.00 C ATOM 491 O LYS A 33 -9.182 -1.825 0.245 1.00 0.00 O ATOM 492 CB LYS A 33 -7.559 -2.010 3.100 1.00 0.00 C ATOM 493 CG LYS A 33 -8.721 -2.974 3.284 1.00 0.00 C ATOM 494 CD LYS A 33 -9.791 -2.396 4.197 1.00 0.00 C ATOM 495 CE LYS A 33 -9.450 -2.613 5.662 1.00 0.00 C ATOM 496 NZ LYS A 33 -9.675 -4.023 6.083 1.00 0.00 N ATOM 0 H LYS A 33 -5.726 -0.498 2.441 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.975 -2.644 1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.675 -2.424 3.585 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.791 -1.073 3.607 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.158 -3.207 2.313 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.354 -3.911 3.702 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.900 -1.329 4.002 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.751 -2.860 3.973 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.408 -2.345 5.835 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.057 -1.949 6.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.579 -4.096 7.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.631 -4.321 5.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.973 -4.638 5.625 1.00 0.00 H new ATOM 510 N ASN A 34 -8.693 0.165 1.156 1.00 0.00 N ATOM 511 CA ASN A 34 -9.847 0.832 0.561 1.00 0.00 C ATOM 512 C ASN A 34 -9.617 1.165 -0.911 1.00 0.00 C ATOM 513 O ASN A 34 -10.555 1.152 -1.709 1.00 0.00 O ATOM 514 CB ASN A 34 -10.174 2.110 1.335 1.00 0.00 C ATOM 515 CG ASN A 34 -10.786 1.824 2.692 1.00 0.00 C ATOM 516 OD1 ASN A 34 -10.983 0.668 3.066 1.00 0.00 O ATOM 517 ND2 ASN A 34 -11.091 2.879 3.438 1.00 0.00 N ATOM 0 H ASN A 34 -8.106 0.768 1.732 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.689 0.142 0.619 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.264 2.695 1.466 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.863 2.719 0.750 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.506 2.748 4.361 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.911 3.820 3.088 1.00 0.00 H new ATOM 524 N CYS A 35 -8.378 1.486 -1.265 1.00 0.00 N ATOM 525 CA CYS A 35 -8.050 1.846 -2.642 1.00 0.00 C ATOM 526 C CYS A 35 -7.884 0.621 -3.542 1.00 0.00 C ATOM 527 O CYS A 35 -8.344 0.620 -4.684 1.00 0.00 O ATOM 528 CB CYS A 35 -6.771 2.684 -2.676 1.00 0.00 C ATOM 529 SG CYS A 35 -6.958 4.345 -1.986 1.00 0.00 S ATOM 0 H CYS A 35 -7.586 1.505 -0.622 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.888 2.427 -3.028 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.991 2.159 -2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.431 2.767 -3.708 1.00 0.00 H new ATOM 0 HG CYS A 35 -6.683 4.321 -0.716 1.00 0.00 H new ATOM 535 N PHE A 36 -7.208 -0.410 -3.041 1.00 0.00 N ATOM 536 CA PHE A 36 -6.974 -1.616 -3.833 1.00 0.00 C ATOM 537 C PHE A 36 -7.723 -2.830 -3.285 1.00 0.00 C ATOM 538 O PHE A 36 -7.452 -3.962 -3.687 1.00 0.00 O ATOM 539 CB PHE A 36 -5.476 -1.913 -3.899 1.00 0.00 C ATOM 540 CG PHE A 36 -4.648 -0.708 -4.239 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.418 0.278 -3.293 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.102 -0.558 -5.504 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.660 1.391 -3.602 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.342 0.552 -5.818 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.121 1.528 -4.866 1.00 0.00 C ATOM 0 H PHE A 36 -6.816 -0.436 -2.100 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.359 -1.425 -4.835 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.149 -2.311 -2.939 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.299 -2.689 -4.643 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.836 0.175 -2.303 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.273 -1.317 -6.253 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.489 2.153 -2.856 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.921 0.657 -6.807 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.528 2.397 -5.110 1.00 0.00 H new ATOM 555 N ARG A 37 -8.663 -2.601 -2.374 1.00 0.00 N ATOM 556 CA ARG A 37 -9.437 -3.696 -1.793 1.00 0.00 C ATOM 557 C ARG A 37 -8.521 -4.763 -1.193 1.00 0.00 C ATOM 558 O ARG A 37 -8.914 -5.921 -1.052 1.00 0.00 O ATOM 559 CB ARG A 37 -10.342 -4.324 -2.855 1.00 0.00 C ATOM 560 CG ARG A 37 -11.772 -4.541 -2.384 1.00 0.00 C ATOM 561 CD ARG A 37 -12.080 -6.017 -2.189 1.00 0.00 C ATOM 562 NE ARG A 37 -13.492 -6.317 -2.417 1.00 0.00 N ATOM 563 CZ ARG A 37 -13.966 -7.545 -2.614 1.00 0.00 C ATOM 564 NH1 ARG A 37 -13.147 -8.589 -2.612 1.00 0.00 N ATOM 565 NH2 ARG A 37 -15.264 -7.730 -2.813 1.00 0.00 N ATOM 0 H ARG A 37 -8.907 -1.675 -2.023 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.052 -3.285 -0.993 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.352 -3.684 -3.737 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.920 -5.281 -3.161 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.931 -4.009 -1.446 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.464 -4.118 -3.112 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.469 -6.608 -2.871 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.805 -6.314 -1.177 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.153 -5.540 -2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.148 -8.453 -2.459 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.517 -9.527 -2.764 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.899 -6.931 -2.815 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.628 -8.671 -2.964 1.00 0.00 H new ATOM 579 N MET A 38 -7.299 -4.368 -0.841 1.00 0.00 N ATOM 580 CA MET A 38 -6.335 -5.297 -0.257 1.00 0.00 C ATOM 581 C MET A 38 -6.675 -5.580 1.203 1.00 0.00 C ATOM 582 O MET A 38 -6.047 -5.039 2.114 1.00 0.00 O ATOM 583 CB MET A 38 -4.915 -4.732 -0.368 1.00 0.00 C ATOM 584 CG MET A 38 -4.319 -4.856 -1.761 1.00 0.00 C ATOM 585 SD MET A 38 -3.958 -6.564 -2.212 1.00 0.00 S ATOM 586 CE MET A 38 -5.073 -6.793 -3.594 1.00 0.00 C ATOM 0 H MET A 38 -6.954 -3.414 -0.950 1.00 0.00 H new ATOM 0 HA MET A 38 -6.385 -6.234 -0.811 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.927 -3.681 -0.079 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.270 -5.250 0.342 1.00 0.00 H new ATOM 0 HG2 MET A 38 -5.012 -4.431 -2.488 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.402 -4.269 -1.813 1.00 0.00 H new ATOM 0 HE1 MET A 38 -4.568 -7.355 -4.379 1.00 0.00 H new ATOM 0 HE2 MET A 38 -5.954 -7.343 -3.263 1.00 0.00 H new ATOM 0 HE3 MET A 38 -5.376 -5.821 -3.982 1.00 0.00 H new ATOM 596 N THR A 39 -7.677 -6.428 1.418 1.00 0.00 N ATOM 597 CA THR A 39 -8.106 -6.780 2.768 1.00 0.00 C ATOM 598 C THR A 39 -7.441 -8.070 3.251 1.00 0.00 C ATOM 599 O THR A 39 -7.785 -8.591 4.311 1.00 0.00 O ATOM 600 CB THR A 39 -9.627 -6.933 2.814 1.00 0.00 C ATOM 601 OG1 THR A 39 -10.252 -5.993 1.957 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.205 -6.745 4.200 1.00 0.00 C ATOM 0 H THR A 39 -8.207 -6.884 0.675 1.00 0.00 H new ATOM 0 HA THR A 39 -7.800 -5.973 3.434 1.00 0.00 H new ATOM 0 HB THR A 39 -9.825 -7.955 2.490 1.00 0.00 H new ATOM 0 HG1 THR A 39 -11.224 -6.108 1.999 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.288 -6.867 4.162 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.780 -7.487 4.875 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.965 -5.745 4.562 1.00 0.00 H new ATOM 610 N ASP A 40 -6.487 -8.580 2.475 1.00 0.00 N ATOM 611 CA ASP A 40 -5.783 -9.804 2.842 1.00 0.00 C ATOM 612 C ASP A 40 -4.603 -9.490 3.755 1.00 0.00 C ATOM 613 O ASP A 40 -3.786 -8.623 3.449 1.00 0.00 O ATOM 614 CB ASP A 40 -5.297 -10.534 1.588 1.00 0.00 C ATOM 615 CG ASP A 40 -6.398 -11.338 0.925 1.00 0.00 C ATOM 616 OD1 ASP A 40 -6.189 -12.547 0.687 1.00 0.00 O ATOM 617 OD2 ASP A 40 -7.469 -10.760 0.644 1.00 0.00 O ATOM 0 H ASP A 40 -6.186 -8.166 1.593 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.476 -10.451 3.380 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.903 -9.807 0.877 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.475 -11.199 1.853 1.00 0.00 H new ATOM 622 N GLN A 41 -4.521 -10.194 4.881 1.00 0.00 N ATOM 623 CA GLN A 41 -3.441 -9.976 5.836 1.00 0.00 C ATOM 624 C GLN A 41 -2.077 -10.161 5.176 1.00 0.00 C ATOM 625 O GLN A 41 -1.113 -9.478 5.523 1.00 0.00 O ATOM 626 CB GLN A 41 -3.580 -10.933 7.022 1.00 0.00 C ATOM 627 CG GLN A 41 -3.231 -10.300 8.359 1.00 0.00 C ATOM 628 CD GLN A 41 -4.185 -9.186 8.744 1.00 0.00 C ATOM 629 OE1 GLN A 41 -4.151 -8.098 8.170 1.00 0.00 O ATOM 630 NE2 GLN A 41 -5.043 -9.453 9.722 1.00 0.00 N ATOM 0 H GLN A 41 -5.187 -10.917 5.153 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.512 -8.949 6.194 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.604 -11.303 7.061 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.935 -11.796 6.859 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.242 -11.067 9.134 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.216 -9.905 8.316 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.036 -10.369 10.170 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -5.709 -8.742 10.025 1.00 0.00 H new ATOM 639 N GLU A 42 -2.004 -11.079 4.218 1.00 0.00 N ATOM 640 CA GLU A 42 -0.756 -11.337 3.508 1.00 0.00 C ATOM 641 C GLU A 42 -0.386 -10.149 2.627 1.00 0.00 C ATOM 642 O GLU A 42 0.759 -9.694 2.624 1.00 0.00 O ATOM 643 CB GLU A 42 -0.877 -12.607 2.661 1.00 0.00 C ATOM 644 CG GLU A 42 0.188 -13.646 2.970 1.00 0.00 C ATOM 645 CD GLU A 42 -0.309 -14.728 3.909 1.00 0.00 C ATOM 646 OE1 GLU A 42 0.044 -15.907 3.696 1.00 0.00 O ATOM 647 OE2 GLU A 42 -1.052 -14.396 4.857 1.00 0.00 O ATOM 0 H GLU A 42 -2.790 -11.654 3.916 1.00 0.00 H new ATOM 0 HA GLU A 42 0.035 -11.482 4.244 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.861 -13.048 2.821 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.816 -12.338 1.606 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.525 -14.104 2.040 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.053 -13.153 3.414 1.00 0.00 H new ATOM 654 N ALA A 43 -1.369 -9.648 1.885 1.00 0.00 N ATOM 655 CA ALA A 43 -1.156 -8.508 1.004 1.00 0.00 C ATOM 656 C ALA A 43 -0.857 -7.255 1.814 1.00 0.00 C ATOM 657 O ALA A 43 0.001 -6.454 1.445 1.00 0.00 O ATOM 658 CB ALA A 43 -2.371 -8.291 0.115 1.00 0.00 C ATOM 0 H ALA A 43 -2.321 -10.015 1.877 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.296 -8.719 0.369 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.196 -7.436 -0.538 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.542 -9.181 -0.491 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.247 -8.101 0.736 1.00 0.00 H new ATOM 664 N ILE A 44 -1.567 -7.097 2.925 1.00 0.00 N ATOM 665 CA ILE A 44 -1.376 -5.948 3.798 1.00 0.00 C ATOM 666 C ILE A 44 0.016 -5.976 4.421 1.00 0.00 C ATOM 667 O ILE A 44 0.707 -4.959 4.470 1.00 0.00 O ATOM 668 CB ILE A 44 -2.437 -5.911 4.917 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.840 -5.812 4.315 1.00 0.00 C ATOM 670 CG2 ILE A 44 -2.182 -4.746 5.862 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.932 -6.301 5.241 1.00 0.00 C ATOM 0 H ILE A 44 -2.281 -7.752 3.242 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.483 -5.052 3.187 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.366 -6.836 5.488 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -4.039 -4.774 4.048 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.872 -6.391 3.392 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -2.942 -4.738 6.644 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.196 -4.854 6.315 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.225 -3.810 5.305 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.899 -6.201 4.748 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.757 -7.348 5.488 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.927 -5.707 6.155 1.00 0.00 H new ATOM 683 N GLN A 45 0.422 -7.151 4.891 1.00 0.00 N ATOM 684 CA GLN A 45 1.734 -7.315 5.503 1.00 0.00 C ATOM 685 C GLN A 45 2.834 -7.009 4.493 1.00 0.00 C ATOM 686 O GLN A 45 3.796 -6.306 4.802 1.00 0.00 O ATOM 687 CB GLN A 45 1.895 -8.738 6.045 1.00 0.00 C ATOM 688 CG GLN A 45 1.802 -8.826 7.559 1.00 0.00 C ATOM 689 CD GLN A 45 0.377 -8.992 8.048 1.00 0.00 C ATOM 690 OE1 GLN A 45 -0.009 -10.061 8.523 1.00 0.00 O ATOM 691 NE2 GLN A 45 -0.415 -7.932 7.935 1.00 0.00 N ATOM 0 H GLN A 45 -0.139 -8.002 4.859 1.00 0.00 H new ATOM 0 HA GLN A 45 1.818 -6.613 6.333 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.128 -9.375 5.605 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.859 -9.133 5.725 1.00 0.00 H new ATOM 0 HG2 GLN A 45 2.402 -9.667 7.908 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.230 -7.925 7.998 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -0.054 -7.066 7.535 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.384 -7.984 8.248 1.00 0.00 H new ATOM 700 N ASP A 46 2.681 -7.538 3.283 1.00 0.00 N ATOM 701 CA ASP A 46 3.659 -7.315 2.226 1.00 0.00 C ATOM 702 C ASP A 46 3.651 -5.855 1.783 1.00 0.00 C ATOM 703 O ASP A 46 4.705 -5.242 1.604 1.00 0.00 O ATOM 704 CB ASP A 46 3.366 -8.226 1.032 1.00 0.00 C ATOM 705 CG ASP A 46 4.625 -8.838 0.449 1.00 0.00 C ATOM 706 OD1 ASP A 46 5.183 -8.254 -0.503 1.00 0.00 O ATOM 707 OD2 ASP A 46 5.053 -9.901 0.946 1.00 0.00 O ATOM 0 H ASP A 46 1.891 -8.123 3.011 1.00 0.00 H new ATOM 0 HA ASP A 46 4.647 -7.552 2.619 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.689 -9.022 1.343 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.852 -7.654 0.260 1.00 0.00 H new ATOM 712 N LEU A 47 2.454 -5.302 1.612 1.00 0.00 N ATOM 713 CA LEU A 47 2.312 -3.913 1.193 1.00 0.00 C ATOM 714 C LEU A 47 2.860 -2.976 2.262 1.00 0.00 C ATOM 715 O LEU A 47 3.482 -1.955 1.955 1.00 0.00 O ATOM 716 CB LEU A 47 0.835 -3.595 0.927 1.00 0.00 C ATOM 717 CG LEU A 47 0.384 -3.733 -0.530 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.707 -2.463 -1.303 1.00 0.00 C ATOM 719 CD2 LEU A 47 1.035 -4.943 -1.186 1.00 0.00 C ATOM 0 H LEU A 47 1.572 -5.793 1.757 1.00 0.00 H new ATOM 0 HA LEU A 47 2.881 -3.766 0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.223 -4.254 1.543 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.636 -2.575 1.256 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.695 -3.883 -0.544 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.381 -2.574 -2.337 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.189 -1.619 -0.848 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.782 -2.285 -1.278 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.700 -5.021 -2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.119 -4.830 -1.163 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.753 -5.846 -0.645 1.00 0.00 H new ATOM 731 N TRP A 48 2.645 -3.340 3.520 1.00 0.00 N ATOM 732 CA TRP A 48 3.134 -2.538 4.627 1.00 0.00 C ATOM 733 C TRP A 48 4.650 -2.634 4.699 1.00 0.00 C ATOM 734 O TRP A 48 5.342 -1.630 4.875 1.00 0.00 O ATOM 735 CB TRP A 48 2.503 -2.992 5.944 1.00 0.00 C ATOM 736 CG TRP A 48 2.913 -2.164 7.126 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.201 -2.623 8.380 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.077 -0.738 7.173 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.534 -1.574 9.202 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.466 -0.409 8.486 1.00 0.00 C ATOM 741 CE3 TRP A 48 2.936 0.294 6.236 1.00 0.00 C ATOM 742 CZ2 TRP A 48 3.712 0.903 8.883 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.181 1.592 6.632 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.566 1.888 7.945 1.00 0.00 C ATOM 0 H TRP A 48 2.138 -4.181 3.795 1.00 0.00 H new ATOM 0 HA TRP A 48 2.852 -1.498 4.461 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.418 -2.959 5.847 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.775 -4.031 6.128 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.171 -3.660 8.681 1.00 0.00 H new ATOM 0 HE1 TRP A 48 3.790 -1.651 10.186 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.640 0.077 5.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.008 1.135 9.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.074 2.394 5.917 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.752 2.915 8.223 1.00 0.00 H new ATOM 755 N GLN A 49 5.162 -3.850 4.531 1.00 0.00 N ATOM 756 CA GLN A 49 6.598 -4.075 4.545 1.00 0.00 C ATOM 757 C GLN A 49 7.244 -3.278 3.421 1.00 0.00 C ATOM 758 O GLN A 49 8.358 -2.773 3.558 1.00 0.00 O ATOM 759 CB GLN A 49 6.912 -5.564 4.385 1.00 0.00 C ATOM 760 CG GLN A 49 8.255 -5.968 4.972 1.00 0.00 C ATOM 761 CD GLN A 49 8.116 -6.876 6.179 1.00 0.00 C ATOM 762 OE1 GLN A 49 7.047 -6.968 6.781 1.00 0.00 O ATOM 763 NE2 GLN A 49 9.201 -7.552 6.538 1.00 0.00 N ATOM 0 H GLN A 49 4.603 -4.690 4.384 1.00 0.00 H new ATOM 0 HA GLN A 49 7.000 -3.744 5.503 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.125 -6.146 4.864 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.896 -5.818 3.325 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.844 -6.474 4.207 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.806 -5.072 5.258 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.067 -7.445 6.009 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.169 -8.178 7.342 1.00 0.00 H new ATOM 772 N TRP A 50 6.517 -3.154 2.312 1.00 0.00 N ATOM 773 CA TRP A 50 6.998 -2.400 1.165 1.00 0.00 C ATOM 774 C TRP A 50 7.066 -0.916 1.508 1.00 0.00 C ATOM 775 O TRP A 50 8.046 -0.243 1.194 1.00 0.00 O ATOM 776 CB TRP A 50 6.082 -2.619 -0.042 1.00 0.00 C ATOM 777 CG TRP A 50 6.508 -1.857 -1.260 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.695 -1.968 -1.923 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.748 -0.865 -1.958 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.721 -1.106 -2.992 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.537 -0.417 -3.035 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.477 -0.311 -1.779 1.00 0.00 C ATOM 783 CZ2 TRP A 50 6.096 0.557 -3.927 1.00 0.00 C ATOM 784 CZ3 TRP A 50 4.041 0.656 -2.665 1.00 0.00 C ATOM 785 CH2 TRP A 50 4.848 1.081 -3.727 1.00 0.00 C ATOM 0 H TRP A 50 5.593 -3.568 2.187 1.00 0.00 H new ATOM 0 HA TRP A 50 7.998 -2.752 0.911 1.00 0.00 H new ATOM 0 HB2 TRP A 50 6.055 -3.682 -0.279 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.067 -2.325 0.224 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.497 -2.636 -1.647 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.495 -0.996 -3.647 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.847 -0.633 -0.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.717 0.887 -4.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.061 1.091 -2.536 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.478 1.838 -4.402 1.00 0.00 H new ATOM 796 N ARG A 51 6.022 -0.414 2.165 1.00 0.00 N ATOM 797 CA ARG A 51 5.978 0.992 2.559 1.00 0.00 C ATOM 798 C ARG A 51 7.103 1.313 3.537 1.00 0.00 C ATOM 799 O ARG A 51 7.671 2.405 3.513 1.00 0.00 O ATOM 800 CB ARG A 51 4.632 1.333 3.203 1.00 0.00 C ATOM 801 CG ARG A 51 4.183 2.762 2.944 1.00 0.00 C ATOM 802 CD ARG A 51 4.675 3.704 4.031 1.00 0.00 C ATOM 803 NE ARG A 51 5.950 4.326 3.680 1.00 0.00 N ATOM 804 CZ ARG A 51 6.787 4.857 4.569 1.00 0.00 C ATOM 805 NH1 ARG A 51 6.491 4.841 5.863 1.00 0.00 N ATOM 806 NH2 ARG A 51 7.925 5.404 4.164 1.00 0.00 N ATOM 0 H ARG A 51 5.201 -0.956 2.434 1.00 0.00 H new ATOM 0 HA ARG A 51 6.105 1.593 1.659 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.873 0.648 2.826 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.701 1.171 4.279 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.559 3.093 1.976 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.095 2.799 2.893 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.929 4.479 4.204 1.00 0.00 H new ATOM 0 HD3 ARG A 51 4.785 3.154 4.965 1.00 0.00 H new ATOM 0 HE ARG A 51 6.214 4.355 2.695 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.618 4.420 6.181 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.137 5.249 6.539 1.00 0.00 H new ATOM 0 HH21 ARG A 51 8.159 5.418 3.171 1.00 0.00 H new ATOM 0 HH22 ARG A 51 8.566 5.811 4.845 1.00 0.00 H new ATOM 820 N LYS A 52 7.417 0.351 4.398 1.00 0.00 N ATOM 821 CA LYS A 52 8.473 0.524 5.390 1.00 0.00 C ATOM 822 C LYS A 52 9.840 0.549 4.721 1.00 0.00 C ATOM 823 O LYS A 52 10.765 1.208 5.194 1.00 0.00 O ATOM 824 CB LYS A 52 8.418 -0.600 6.427 1.00 0.00 C ATOM 825 CG LYS A 52 7.143 -0.602 7.254 1.00 0.00 C ATOM 826 CD LYS A 52 7.406 -1.049 8.683 1.00 0.00 C ATOM 827 CE LYS A 52 7.462 -2.565 8.792 1.00 0.00 C ATOM 828 NZ LYS A 52 8.863 -3.067 8.844 1.00 0.00 N ATOM 0 H LYS A 52 6.955 -0.558 4.429 1.00 0.00 H new ATOM 0 HA LYS A 52 8.315 1.478 5.894 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.512 -1.559 5.917 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.274 -0.509 7.095 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.710 0.398 7.259 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.410 -1.265 6.793 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.347 -0.623 9.031 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.622 -0.665 9.336 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.929 -2.884 9.687 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.949 -3.009 7.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.858 -4.104 8.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.365 -2.784 7.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 9.346 -2.663 9.672 1.00 0.00 H new ATOM 842 N SER A 53 9.953 -0.164 3.607 1.00 0.00 N ATOM 843 CA SER A 53 11.199 -0.217 2.857 1.00 0.00 C ATOM 844 C SER A 53 11.184 0.803 1.721 1.00 0.00 C ATOM 845 O SER A 53 12.216 1.082 1.112 1.00 0.00 O ATOM 846 CB SER A 53 11.424 -1.622 2.295 1.00 0.00 C ATOM 847 OG SER A 53 12.020 -2.469 3.263 1.00 0.00 O ATOM 0 H SER A 53 9.195 -0.714 3.204 1.00 0.00 H new ATOM 0 HA SER A 53 12.017 0.026 3.535 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.472 -2.045 1.973 1.00 0.00 H new ATOM 0 HB3 SER A 53 12.062 -1.567 1.413 1.00 0.00 H new ATOM 0 HG SER A 53 12.152 -3.361 2.880 1.00 0.00 H new ATOM 853 N LEU A 54 10.004 1.357 1.442 1.00 0.00 N ATOM 854 CA LEU A 54 9.860 2.345 0.378 1.00 0.00 C ATOM 855 C LEU A 54 10.609 3.628 0.722 1.00 0.00 C ATOM 856 O LEU A 54 10.658 3.982 1.919 1.00 0.00 O ATOM 857 CB LEU A 54 8.380 2.654 0.136 1.00 0.00 C ATOM 858 CG LEU A 54 8.074 3.354 -1.190 1.00 0.00 C ATOM 859 CD1 LEU A 54 6.760 2.852 -1.769 1.00 0.00 C ATOM 860 CD2 LEU A 54 8.033 4.863 -0.997 1.00 0.00 C ATOM 861 OXT LEU A 54 11.141 4.269 -0.208 1.00 0.00 O ATOM 0 H LEU A 54 9.139 1.138 1.936 1.00 0.00 H new ATOM 0 HA LEU A 54 10.290 1.927 -0.532 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.818 1.721 0.175 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.017 3.279 0.952 1.00 0.00 H new ATOM 0 HG LEU A 54 8.870 3.119 -1.896 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.560 3.361 -2.712 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.826 1.778 -1.944 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.951 3.056 -1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.814 5.346 -1.949 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.257 5.117 -0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.999 5.209 -0.628 1.00 0.00 H new