USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=8 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 -119:sc= -15.6! (180deg=-18.4!) USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= -2.56 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= -0.235 X(o=-0.23,f=-0.21) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= -0.449 (180deg=-0.449) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc=-0.00495 K(o=-0.0049,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc=-0.00349 X(o=-0.0035,f=-0.26) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 176:sc= -9.9! (180deg=-10.7!) USER MOD Single : A 39 THR OG1 : rot -42:sc= 1.08 USER MOD Single : A 41 GLN : amide:sc= -0.0497 X(o=-0.05,f=0) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.245 F(o=-0.83,f=-0.24) USER MOD Single : A 49 GLN : amide:sc= -0.0163 X(o=-0.016,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -121:sc= -0.138 (180deg=-0.233) USER MOD Single : A 53 SER OG : rot -17:sc= 0.352 USER MOD ----------------------------------------------------------------- ATOM 44 N GLU A 5 1.373 -6.371 -7.404 1.00 0.00 N ATOM 45 CA GLU A 5 2.375 -5.671 -8.201 1.00 0.00 C ATOM 46 C GLU A 5 1.786 -4.420 -8.846 1.00 0.00 C ATOM 47 O GLU A 5 2.415 -3.362 -8.857 1.00 0.00 O ATOM 48 CB GLU A 5 2.936 -6.600 -9.280 1.00 0.00 C ATOM 49 CG GLU A 5 3.215 -8.011 -8.786 1.00 0.00 C ATOM 50 CD GLU A 5 4.088 -8.801 -9.740 1.00 0.00 C ATOM 51 OE1 GLU A 5 4.939 -9.580 -9.259 1.00 0.00 O ATOM 52 OE2 GLU A 5 3.922 -8.643 -10.967 1.00 0.00 O ATOM 0 HA GLU A 5 3.183 -5.366 -7.536 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.230 -6.648 -10.109 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.859 -6.172 -9.671 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.701 -7.961 -7.812 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.270 -8.536 -8.645 1.00 0.00 H new ATOM 59 N ASP A 6 0.575 -4.546 -9.378 1.00 0.00 N ATOM 60 CA ASP A 6 -0.095 -3.421 -10.019 1.00 0.00 C ATOM 61 C ASP A 6 -0.368 -2.311 -9.009 1.00 0.00 C ATOM 62 O ASP A 6 -0.239 -1.127 -9.322 1.00 0.00 O ATOM 63 CB ASP A 6 -1.406 -3.878 -10.664 1.00 0.00 C ATOM 64 CG ASP A 6 -2.127 -2.749 -11.375 1.00 0.00 C ATOM 65 OD1 ASP A 6 -1.450 -1.939 -12.042 1.00 0.00 O ATOM 66 OD2 ASP A 6 -3.370 -2.676 -11.266 1.00 0.00 O ATOM 0 H ASP A 6 0.039 -5.414 -9.378 1.00 0.00 H new ATOM 0 HA ASP A 6 0.562 -3.030 -10.796 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.198 -4.677 -11.375 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.058 -4.296 -9.897 1.00 0.00 H new ATOM 71 N ILE A 7 -0.742 -2.704 -7.796 1.00 0.00 N ATOM 72 CA ILE A 7 -1.029 -1.745 -6.737 1.00 0.00 C ATOM 73 C ILE A 7 0.230 -0.979 -6.341 1.00 0.00 C ATOM 74 O ILE A 7 0.198 0.238 -6.156 1.00 0.00 O ATOM 75 CB ILE A 7 -1.613 -2.446 -5.493 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.878 -3.219 -5.868 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.910 -1.434 -4.395 1.00 0.00 C ATOM 78 CD1 ILE A 7 -3.064 -4.495 -5.078 1.00 0.00 C ATOM 0 H ILE A 7 -0.853 -3.680 -7.522 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.768 -1.044 -7.126 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.873 -3.151 -5.113 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.745 -2.577 -5.714 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.845 -3.461 -6.930 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.321 -1.949 -3.527 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.989 -0.924 -4.112 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.632 -0.704 -4.759 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.981 -4.990 -5.397 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.215 -5.157 -5.251 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.130 -4.259 -4.016 1.00 0.00 H new ATOM 90 N LYS A 8 1.341 -1.700 -6.219 1.00 0.00 N ATOM 91 CA LYS A 8 2.611 -1.086 -5.851 1.00 0.00 C ATOM 92 C LYS A 8 3.074 -0.120 -6.936 1.00 0.00 C ATOM 93 O LYS A 8 3.540 0.982 -6.644 1.00 0.00 O ATOM 94 CB LYS A 8 3.674 -2.160 -5.619 1.00 0.00 C ATOM 95 CG LYS A 8 3.596 -2.809 -4.247 1.00 0.00 C ATOM 96 CD LYS A 8 4.655 -3.887 -4.079 1.00 0.00 C ATOM 97 CE LYS A 8 4.111 -5.091 -3.327 1.00 0.00 C ATOM 98 NZ LYS A 8 5.140 -5.706 -2.444 1.00 0.00 N ATOM 0 H LYS A 8 1.387 -2.708 -6.369 1.00 0.00 H new ATOM 0 HA LYS A 8 2.465 -0.528 -4.926 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.572 -2.931 -6.383 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.661 -1.715 -5.745 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.724 -2.049 -3.476 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.607 -3.244 -4.105 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.015 -4.201 -5.059 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.510 -3.477 -3.542 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.253 -4.787 -2.727 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.754 -5.834 -4.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.729 -6.523 -1.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.948 -6.019 -3.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.462 -5.005 -1.746 1.00 0.00 H new ATOM 112 N ALA A 9 2.939 -0.541 -8.190 1.00 0.00 N ATOM 113 CA ALA A 9 3.340 0.286 -9.321 1.00 0.00 C ATOM 114 C ALA A 9 2.488 1.548 -9.404 1.00 0.00 C ATOM 115 O ALA A 9 2.995 2.633 -9.689 1.00 0.00 O ATOM 116 CB ALA A 9 3.241 -0.506 -10.616 1.00 0.00 C ATOM 0 H ALA A 9 2.555 -1.450 -8.448 1.00 0.00 H new ATOM 0 HA ALA A 9 4.377 0.587 -9.171 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.544 0.124 -11.452 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.896 -1.376 -10.562 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.212 -0.835 -10.763 1.00 0.00 H new ATOM 122 N LYS A 10 1.191 1.399 -9.151 1.00 0.00 N ATOM 123 CA LYS A 10 0.272 2.530 -9.196 1.00 0.00 C ATOM 124 C LYS A 10 0.611 3.544 -8.109 1.00 0.00 C ATOM 125 O LYS A 10 0.693 4.746 -8.369 1.00 0.00 O ATOM 126 CB LYS A 10 -1.171 2.050 -9.033 1.00 0.00 C ATOM 127 CG LYS A 10 -1.868 1.756 -10.352 1.00 0.00 C ATOM 128 CD LYS A 10 -3.182 2.512 -10.473 1.00 0.00 C ATOM 129 CE LYS A 10 -3.394 3.036 -11.884 1.00 0.00 C ATOM 130 NZ LYS A 10 -4.779 3.546 -12.085 1.00 0.00 N ATOM 0 H LYS A 10 0.754 0.508 -8.913 1.00 0.00 H new ATOM 0 HA LYS A 10 0.376 3.015 -10.167 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.178 1.149 -8.419 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.738 2.808 -8.493 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.213 2.030 -11.179 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.055 0.685 -10.434 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.008 1.855 -10.200 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.190 3.344 -9.769 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.680 3.835 -12.086 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.193 2.240 -12.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.883 3.894 -13.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.460 2.778 -11.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.963 4.323 -11.418 1.00 0.00 H new ATOM 144 N MET A 11 0.816 3.052 -6.890 1.00 0.00 N ATOM 145 CA MET A 11 1.155 3.921 -5.771 1.00 0.00 C ATOM 146 C MET A 11 2.475 4.634 -6.037 1.00 0.00 C ATOM 147 O MET A 11 2.616 5.825 -5.762 1.00 0.00 O ATOM 148 CB MET A 11 1.244 3.113 -4.475 1.00 0.00 C ATOM 149 CG MET A 11 -0.087 2.529 -4.030 1.00 0.00 C ATOM 150 SD MET A 11 0.093 0.923 -3.231 1.00 0.00 S ATOM 151 CE MET A 11 -1.255 0.979 -2.055 1.00 0.00 C ATOM 0 H MET A 11 0.753 2.062 -6.654 1.00 0.00 H new ATOM 0 HA MET A 11 0.368 4.668 -5.662 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.960 2.302 -4.610 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.633 3.753 -3.683 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.571 3.221 -3.341 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.743 2.429 -4.895 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.858 0.901 -1.043 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.793 1.921 -2.163 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.936 0.149 -2.243 1.00 0.00 H new ATOM 161 N GLN A 12 3.435 3.900 -6.590 1.00 0.00 N ATOM 162 CA GLN A 12 4.738 4.468 -6.910 1.00 0.00 C ATOM 163 C GLN A 12 4.598 5.533 -7.990 1.00 0.00 C ATOM 164 O GLN A 12 5.260 6.570 -7.945 1.00 0.00 O ATOM 165 CB GLN A 12 5.701 3.371 -7.371 1.00 0.00 C ATOM 166 CG GLN A 12 6.893 3.185 -6.446 1.00 0.00 C ATOM 167 CD GLN A 12 7.821 4.383 -6.441 1.00 0.00 C ATOM 168 OE1 GLN A 12 8.156 4.919 -5.385 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.243 4.810 -7.626 1.00 0.00 N ATOM 0 H GLN A 12 3.335 2.913 -6.825 1.00 0.00 H new ATOM 0 HA GLN A 12 5.144 4.931 -6.011 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.158 2.429 -7.445 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.061 3.611 -8.371 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.536 3.003 -5.432 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.451 2.300 -6.752 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.940 4.336 -8.477 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.870 5.612 -7.685 1.00 0.00 H new ATOM 299 N PRO A 22 1.004 7.083 3.666 1.00 0.00 N ATOM 300 CA PRO A 22 0.907 7.222 5.123 1.00 0.00 C ATOM 301 C PRO A 22 1.963 6.400 5.854 1.00 0.00 C ATOM 302 O PRO A 22 2.162 5.222 5.555 1.00 0.00 O ATOM 303 CB PRO A 22 -0.493 6.692 5.444 1.00 0.00 C ATOM 304 CG PRO A 22 -1.265 6.863 4.182 1.00 0.00 C ATOM 305 CD PRO A 22 -0.279 6.671 3.064 1.00 0.00 C ATOM 0 HA PRO A 22 1.071 8.251 5.443 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.459 5.646 5.748 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.948 7.248 6.264 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.074 6.135 4.118 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.721 7.852 4.135 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.250 5.635 2.727 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.531 7.282 2.197 1.00 0.00 H new ATOM 313 N LYS A 23 2.636 7.026 6.814 1.00 0.00 N ATOM 314 CA LYS A 23 3.669 6.346 7.588 1.00 0.00 C ATOM 315 C LYS A 23 3.057 5.494 8.698 1.00 0.00 C ATOM 316 O LYS A 23 3.750 4.702 9.335 1.00 0.00 O ATOM 317 CB LYS A 23 4.648 7.365 8.183 1.00 0.00 C ATOM 318 CG LYS A 23 4.126 8.071 9.427 1.00 0.00 C ATOM 319 CD LYS A 23 4.610 7.391 10.701 1.00 0.00 C ATOM 320 CE LYS A 23 3.463 6.748 11.466 1.00 0.00 C ATOM 321 NZ LYS A 23 3.113 7.517 12.692 1.00 0.00 N ATOM 0 H LYS A 23 2.485 8.001 7.074 1.00 0.00 H new ATOM 0 HA LYS A 23 4.212 5.684 6.913 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.580 6.857 8.430 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.884 8.112 7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.454 9.110 9.421 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.036 8.081 9.410 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.351 6.632 10.450 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.107 8.123 11.338 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.589 6.679 10.819 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.737 5.730 11.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.327 7.046 13.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.940 7.562 13.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.827 8.481 12.427 1.00 0.00 H new ATOM 335 N VAL A 24 1.757 5.657 8.925 1.00 0.00 N ATOM 336 CA VAL A 24 1.066 4.894 9.955 1.00 0.00 C ATOM 337 C VAL A 24 0.591 3.558 9.402 1.00 0.00 C ATOM 338 O VAL A 24 -0.016 3.501 8.337 1.00 0.00 O ATOM 339 CB VAL A 24 -0.149 5.661 10.515 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.643 5.012 11.799 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.193 7.125 10.749 1.00 0.00 C ATOM 0 H VAL A 24 1.164 6.309 8.411 1.00 0.00 H new ATOM 0 HA VAL A 24 1.780 4.730 10.762 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.949 5.617 9.776 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.501 5.566 12.180 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.937 3.982 11.596 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.155 5.022 12.542 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.680 7.644 11.144 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.012 7.197 11.464 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.492 7.584 9.807 1.00 0.00 H new ATOM 351 N GLU A 25 0.877 2.483 10.126 1.00 0.00 N ATOM 352 CA GLU A 25 0.479 1.149 9.699 1.00 0.00 C ATOM 353 C GLU A 25 -1.034 1.056 9.516 1.00 0.00 C ATOM 354 O GLU A 25 -1.513 0.520 8.518 1.00 0.00 O ATOM 355 CB GLU A 25 0.946 0.108 10.718 1.00 0.00 C ATOM 356 CG GLU A 25 0.685 -1.326 10.287 1.00 0.00 C ATOM 357 CD GLU A 25 1.314 -2.339 11.222 1.00 0.00 C ATOM 358 OE1 GLU A 25 0.885 -3.512 11.201 1.00 0.00 O ATOM 359 OE2 GLU A 25 2.234 -1.960 11.976 1.00 0.00 O ATOM 0 H GLU A 25 1.383 2.510 11.011 1.00 0.00 H new ATOM 0 HA GLU A 25 0.951 0.949 8.737 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.014 0.237 10.893 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.443 0.290 11.668 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.390 -1.498 10.241 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.075 -1.475 9.280 1.00 0.00 H new ATOM 366 N ALA A 26 -1.784 1.572 10.485 1.00 0.00 N ATOM 367 CA ALA A 26 -3.242 1.531 10.423 1.00 0.00 C ATOM 368 C ALA A 26 -3.784 2.426 9.311 1.00 0.00 C ATOM 369 O ALA A 26 -4.740 2.065 8.620 1.00 0.00 O ATOM 370 CB ALA A 26 -3.829 1.945 11.763 1.00 0.00 C ATOM 0 H ALA A 26 -1.408 2.022 11.320 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.540 0.507 10.197 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.917 1.912 11.709 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.483 1.262 12.538 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.508 2.959 12.003 1.00 0.00 H new ATOM 376 N LYS A 27 -3.160 3.584 9.126 1.00 0.00 N ATOM 377 CA LYS A 27 -3.583 4.509 8.082 1.00 0.00 C ATOM 378 C LYS A 27 -3.210 3.950 6.719 1.00 0.00 C ATOM 379 O LYS A 27 -3.935 4.122 5.737 1.00 0.00 O ATOM 380 CB LYS A 27 -2.935 5.880 8.286 1.00 0.00 C ATOM 381 CG LYS A 27 -3.737 7.026 7.688 1.00 0.00 C ATOM 382 CD LYS A 27 -4.059 8.088 8.728 1.00 0.00 C ATOM 383 CE LYS A 27 -3.882 9.490 8.168 1.00 0.00 C ATOM 384 NZ LYS A 27 -3.408 10.447 9.206 1.00 0.00 N ATOM 0 H LYS A 27 -2.366 3.903 9.681 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.665 4.629 8.135 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.805 6.056 9.354 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.940 5.872 7.841 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.175 7.476 6.870 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.663 6.639 7.263 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.085 7.960 9.074 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.412 7.957 9.595 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.168 9.465 7.345 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.829 9.839 7.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.300 11.391 8.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.101 10.491 9.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.491 10.128 9.580 1.00 0.00 H new ATOM 398 N PHE A 28 -2.081 3.255 6.678 1.00 0.00 N ATOM 399 CA PHE A 28 -1.608 2.642 5.453 1.00 0.00 C ATOM 400 C PHE A 28 -2.528 1.494 5.070 1.00 0.00 C ATOM 401 O PHE A 28 -2.961 1.382 3.924 1.00 0.00 O ATOM 402 CB PHE A 28 -0.174 2.137 5.626 1.00 0.00 C ATOM 403 CG PHE A 28 0.339 1.382 4.435 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.783 2.057 3.311 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.371 -0.002 4.438 1.00 0.00 C ATOM 406 CE1 PHE A 28 1.251 1.367 2.210 1.00 0.00 C ATOM 407 CE2 PHE A 28 0.837 -0.699 3.342 1.00 0.00 C ATOM 408 CZ PHE A 28 1.278 -0.014 2.225 1.00 0.00 C ATOM 0 H PHE A 28 -1.476 3.104 7.485 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.614 3.387 4.658 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.482 2.986 5.819 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.127 1.492 6.504 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.763 3.137 3.295 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.027 -0.542 5.308 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.595 1.906 1.339 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.857 -1.779 3.357 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.643 -0.557 1.366 1.00 0.00 H new ATOM 418 N ILE A 29 -2.837 0.651 6.050 1.00 0.00 N ATOM 419 CA ILE A 29 -3.721 -0.480 5.829 1.00 0.00 C ATOM 420 C ILE A 29 -5.086 0.003 5.357 1.00 0.00 C ATOM 421 O ILE A 29 -5.697 -0.598 4.475 1.00 0.00 O ATOM 422 CB ILE A 29 -3.890 -1.324 7.111 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.544 -1.907 7.543 1.00 0.00 C ATOM 424 CG2 ILE A 29 -4.904 -2.440 6.893 1.00 0.00 C ATOM 425 CD1 ILE A 29 -2.445 -2.163 9.031 1.00 0.00 C ATOM 0 H ILE A 29 -2.486 0.733 7.004 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.268 -1.107 5.061 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.262 -0.674 7.903 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.375 -2.842 7.010 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.749 -1.223 7.247 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.007 -3.022 7.809 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.869 -2.008 6.627 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.562 -3.090 6.087 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.464 -2.576 9.265 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.582 -1.226 9.571 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.218 -2.871 9.331 1.00 0.00 H new ATOM 437 N ASN A 30 -5.561 1.094 5.951 1.00 0.00 N ATOM 438 CA ASN A 30 -6.857 1.650 5.584 1.00 0.00 C ATOM 439 C ASN A 30 -6.838 2.210 4.162 1.00 0.00 C ATOM 440 O ASN A 30 -7.796 2.037 3.409 1.00 0.00 O ATOM 441 CB ASN A 30 -7.256 2.749 6.571 1.00 0.00 C ATOM 442 CG ASN A 30 -8.743 3.042 6.542 1.00 0.00 C ATOM 443 OD1 ASN A 30 -9.469 2.544 5.682 1.00 0.00 O ATOM 444 ND2 ASN A 30 -9.204 3.856 7.484 1.00 0.00 N ATOM 0 H ASN A 30 -5.071 1.607 6.684 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.591 0.845 5.622 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.967 2.450 7.579 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.705 3.660 6.338 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.196 4.091 7.514 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.566 4.246 8.178 1.00 0.00 H new ATOM 451 N TYR A 31 -5.749 2.884 3.796 1.00 0.00 N ATOM 452 CA TYR A 31 -5.629 3.466 2.460 1.00 0.00 C ATOM 453 C TYR A 31 -5.495 2.383 1.386 1.00 0.00 C ATOM 454 O TYR A 31 -6.228 2.388 0.397 1.00 0.00 O ATOM 455 CB TYR A 31 -4.458 4.468 2.422 1.00 0.00 C ATOM 456 CG TYR A 31 -3.331 4.148 1.453 1.00 0.00 C ATOM 457 CD1 TYR A 31 -3.541 4.111 0.079 1.00 0.00 C ATOM 458 CD2 TYR A 31 -2.046 3.909 1.923 1.00 0.00 C ATOM 459 CE1 TYR A 31 -2.504 3.841 -0.793 1.00 0.00 C ATOM 460 CE2 TYR A 31 -1.006 3.636 1.057 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.239 3.604 -0.299 1.00 0.00 C ATOM 462 OH TYR A 31 -0.203 3.337 -1.164 1.00 0.00 O ATOM 0 H TYR A 31 -4.942 3.040 4.401 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.545 4.012 2.235 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.856 5.451 2.171 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.037 4.541 3.425 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.530 4.296 -0.313 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.857 3.937 2.986 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.684 3.816 -1.858 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.014 3.448 1.442 1.00 0.00 H new ATOM 0 HH TYR A 31 0.621 3.194 -0.653 1.00 0.00 H new ATOM 472 N VAL A 32 -4.558 1.459 1.580 1.00 0.00 N ATOM 473 CA VAL A 32 -4.339 0.381 0.618 1.00 0.00 C ATOM 474 C VAL A 32 -5.527 -0.572 0.559 1.00 0.00 C ATOM 475 O VAL A 32 -5.976 -0.958 -0.520 1.00 0.00 O ATOM 476 CB VAL A 32 -3.079 -0.432 0.963 1.00 0.00 C ATOM 477 CG1 VAL A 32 -2.762 -1.428 -0.143 1.00 0.00 C ATOM 478 CG2 VAL A 32 -1.902 0.495 1.211 1.00 0.00 C ATOM 0 H VAL A 32 -3.940 1.434 2.391 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.212 0.860 -0.353 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.270 -0.994 1.877 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.868 -1.992 0.121 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.600 -2.114 -0.267 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.591 -0.892 -1.077 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.019 -0.096 1.454 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.709 1.085 0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.133 1.161 2.042 1.00 0.00 H new ATOM 488 N LYS A 33 -6.021 -0.957 1.728 1.00 0.00 N ATOM 489 CA LYS A 33 -7.148 -1.880 1.817 1.00 0.00 C ATOM 490 C LYS A 33 -8.426 -1.261 1.261 1.00 0.00 C ATOM 491 O LYS A 33 -9.201 -1.928 0.579 1.00 0.00 O ATOM 492 CB LYS A 33 -7.371 -2.312 3.267 1.00 0.00 C ATOM 493 CG LYS A 33 -8.415 -3.405 3.425 1.00 0.00 C ATOM 494 CD LYS A 33 -8.519 -3.872 4.868 1.00 0.00 C ATOM 495 CE LYS A 33 -9.452 -2.985 5.676 1.00 0.00 C ATOM 496 NZ LYS A 33 -9.399 -3.302 7.130 1.00 0.00 N ATOM 0 H LYS A 33 -5.660 -0.645 2.629 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.903 -2.754 1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.426 -2.662 3.682 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.675 -1.444 3.853 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.384 -3.035 3.091 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.158 -4.250 2.786 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.880 -4.900 4.893 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.529 -3.871 5.324 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.183 -1.940 5.522 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.473 -3.108 5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.049 -2.675 7.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.680 -4.292 7.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.430 -3.160 7.481 1.00 0.00 H new ATOM 510 N ASN A 34 -8.651 0.010 1.567 1.00 0.00 N ATOM 511 CA ASN A 34 -9.849 0.703 1.105 1.00 0.00 C ATOM 512 C ASN A 34 -9.732 1.128 -0.358 1.00 0.00 C ATOM 513 O ASN A 34 -10.723 1.139 -1.088 1.00 0.00 O ATOM 514 CB ASN A 34 -10.118 1.929 1.979 1.00 0.00 C ATOM 515 CG ASN A 34 -11.453 2.578 1.670 1.00 0.00 C ATOM 516 OD1 ASN A 34 -11.586 3.319 0.696 1.00 0.00 O ATOM 517 ND2 ASN A 34 -12.451 2.302 2.502 1.00 0.00 N ATOM 0 H ASN A 34 -8.022 0.582 2.131 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.682 0.005 1.185 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.094 1.636 3.029 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.321 2.658 1.833 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -13.373 2.710 2.346 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.296 1.682 3.297 1.00 0.00 H new ATOM 524 N CYS A 35 -8.527 1.498 -0.777 1.00 0.00 N ATOM 525 CA CYS A 35 -8.303 1.946 -2.149 1.00 0.00 C ATOM 526 C CYS A 35 -8.176 0.780 -3.130 1.00 0.00 C ATOM 527 O CYS A 35 -8.716 0.834 -4.235 1.00 0.00 O ATOM 528 CB CYS A 35 -7.046 2.815 -2.218 1.00 0.00 C ATOM 529 SG CYS A 35 -6.908 3.793 -3.732 1.00 0.00 S ATOM 0 H CYS A 35 -7.693 1.497 -0.190 1.00 0.00 H new ATOM 0 HA CYS A 35 -9.176 2.528 -2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.035 3.488 -1.361 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.169 2.174 -2.131 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.815 4.495 -3.697 1.00 0.00 H new ATOM 535 N PHE A 36 -7.449 -0.261 -2.738 1.00 0.00 N ATOM 536 CA PHE A 36 -7.248 -1.417 -3.611 1.00 0.00 C ATOM 537 C PHE A 36 -7.937 -2.672 -3.080 1.00 0.00 C ATOM 538 O PHE A 36 -7.672 -3.776 -3.556 1.00 0.00 O ATOM 539 CB PHE A 36 -5.754 -1.684 -3.791 1.00 0.00 C ATOM 540 CG PHE A 36 -4.964 -0.451 -4.124 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.604 0.444 -3.130 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.584 -0.187 -5.430 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.879 1.580 -3.432 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.859 0.948 -5.738 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.506 1.833 -4.738 1.00 0.00 C ATOM 0 H PHE A 36 -6.991 -0.330 -1.829 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.701 -1.177 -4.573 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.358 -2.124 -2.876 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.617 -2.420 -4.584 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.893 0.251 -2.108 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.857 -0.876 -6.216 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.604 2.270 -2.648 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.569 1.143 -6.760 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.940 2.721 -4.977 1.00 0.00 H new ATOM 555 N ARG A 37 -8.816 -2.510 -2.098 1.00 0.00 N ATOM 556 CA ARG A 37 -9.523 -3.651 -1.524 1.00 0.00 C ATOM 557 C ARG A 37 -8.540 -4.677 -0.961 1.00 0.00 C ATOM 558 O ARG A 37 -8.882 -5.848 -0.792 1.00 0.00 O ATOM 559 CB ARG A 37 -10.411 -4.309 -2.582 1.00 0.00 C ATOM 560 CG ARG A 37 -11.747 -4.791 -2.040 1.00 0.00 C ATOM 561 CD ARG A 37 -12.769 -4.967 -3.152 1.00 0.00 C ATOM 562 NE ARG A 37 -13.854 -5.863 -2.761 1.00 0.00 N ATOM 563 CZ ARG A 37 -14.861 -6.202 -3.564 1.00 0.00 C ATOM 564 NH1 ARG A 37 -14.923 -5.723 -4.800 1.00 0.00 N ATOM 565 NH2 ARG A 37 -15.807 -7.023 -3.130 1.00 0.00 N ATOM 0 H ARG A 37 -9.056 -1.609 -1.685 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.146 -3.287 -0.708 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.591 -3.597 -3.388 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.878 -5.155 -3.017 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.609 -5.738 -1.518 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.123 -4.076 -1.308 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.181 -3.995 -3.423 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.275 -5.362 -4.040 1.00 0.00 H new ATOM 0 HE ARG A 37 -13.840 -6.252 -1.818 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.197 -5.092 -5.139 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.697 -5.986 -5.411 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.764 -7.395 -2.181 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.578 -7.283 -3.745 1.00 0.00 H new ATOM 579 N MET A 38 -7.318 -4.232 -0.674 1.00 0.00 N ATOM 580 CA MET A 38 -6.290 -5.116 -0.133 1.00 0.00 C ATOM 581 C MET A 38 -6.628 -5.525 1.297 1.00 0.00 C ATOM 582 O MET A 38 -6.012 -5.053 2.252 1.00 0.00 O ATOM 583 CB MET A 38 -4.921 -4.429 -0.180 1.00 0.00 C ATOM 584 CG MET A 38 -4.381 -4.253 -1.589 1.00 0.00 C ATOM 585 SD MET A 38 -3.532 -5.724 -2.193 1.00 0.00 S ATOM 586 CE MET A 38 -1.901 -5.480 -1.496 1.00 0.00 C ATOM 0 H MET A 38 -7.017 -3.267 -0.807 1.00 0.00 H new ATOM 0 HA MET A 38 -6.253 -6.016 -0.747 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.997 -3.452 0.296 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.209 -5.014 0.403 1.00 0.00 H new ATOM 0 HG2 MET A 38 -5.203 -4.010 -2.262 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.694 -3.407 -1.608 1.00 0.00 H new ATOM 0 HE1 MET A 38 -1.276 -6.344 -1.721 1.00 0.00 H new ATOM 0 HE2 MET A 38 -1.452 -4.585 -1.926 1.00 0.00 H new ATOM 0 HE3 MET A 38 -1.981 -5.362 -0.415 1.00 0.00 H new ATOM 596 N THR A 39 -7.617 -6.403 1.434 1.00 0.00 N ATOM 597 CA THR A 39 -8.047 -6.876 2.747 1.00 0.00 C ATOM 598 C THR A 39 -7.342 -8.176 3.135 1.00 0.00 C ATOM 599 O THR A 39 -7.662 -8.778 4.159 1.00 0.00 O ATOM 600 CB THR A 39 -9.562 -7.083 2.762 1.00 0.00 C ATOM 601 OG1 THR A 39 -9.989 -7.566 4.023 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.043 -8.059 1.710 1.00 0.00 C ATOM 0 H THR A 39 -8.136 -6.802 0.652 1.00 0.00 H new ATOM 0 HA THR A 39 -7.776 -6.114 3.478 1.00 0.00 H new ATOM 0 HB THR A 39 -9.990 -6.103 2.548 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.362 -8.248 4.342 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.126 -8.160 1.775 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.772 -7.690 0.721 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.578 -9.031 1.875 1.00 0.00 H new ATOM 610 N ASP A 40 -6.380 -8.604 2.320 1.00 0.00 N ATOM 611 CA ASP A 40 -5.639 -9.829 2.597 1.00 0.00 C ATOM 612 C ASP A 40 -4.462 -9.544 3.523 1.00 0.00 C ATOM 613 O ASP A 40 -3.653 -8.656 3.255 1.00 0.00 O ATOM 614 CB ASP A 40 -5.141 -10.457 1.293 1.00 0.00 C ATOM 615 CG ASP A 40 -5.268 -11.968 1.293 1.00 0.00 C ATOM 616 OD1 ASP A 40 -6.177 -12.487 1.975 1.00 0.00 O ATOM 617 OD2 ASP A 40 -4.460 -12.632 0.610 1.00 0.00 O ATOM 0 H ASP A 40 -6.098 -8.122 1.467 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.310 -10.531 3.092 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.707 -10.048 0.456 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.098 -10.183 1.136 1.00 0.00 H new ATOM 622 N GLN A 41 -4.373 -10.295 4.617 1.00 0.00 N ATOM 623 CA GLN A 41 -3.295 -10.107 5.581 1.00 0.00 C ATOM 624 C GLN A 41 -1.929 -10.234 4.911 1.00 0.00 C ATOM 625 O GLN A 41 -0.979 -9.552 5.290 1.00 0.00 O ATOM 626 CB GLN A 41 -3.419 -11.124 6.719 1.00 0.00 C ATOM 627 CG GLN A 41 -3.716 -10.491 8.068 1.00 0.00 C ATOM 628 CD GLN A 41 -5.158 -10.681 8.498 1.00 0.00 C ATOM 629 OE1 GLN A 41 -5.433 -11.075 9.631 1.00 0.00 O ATOM 630 NE2 GLN A 41 -6.087 -10.403 7.590 1.00 0.00 N ATOM 0 H GLN A 41 -5.032 -11.036 4.857 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.381 -9.101 5.991 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.211 -11.833 6.477 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.492 -11.693 6.790 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.057 -10.923 8.821 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.492 -9.425 8.022 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.813 -10.079 6.663 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -7.074 -10.514 7.820 1.00 0.00 H new ATOM 639 N GLU A 42 -1.840 -11.101 3.907 1.00 0.00 N ATOM 640 CA GLU A 42 -0.589 -11.299 3.183 1.00 0.00 C ATOM 641 C GLU A 42 -0.244 -10.061 2.363 1.00 0.00 C ATOM 642 O GLU A 42 0.891 -9.581 2.387 1.00 0.00 O ATOM 643 CB GLU A 42 -0.687 -12.522 2.271 1.00 0.00 C ATOM 644 CG GLU A 42 -0.694 -13.844 3.023 1.00 0.00 C ATOM 645 CD GLU A 42 -0.579 -15.040 2.099 1.00 0.00 C ATOM 646 OE1 GLU A 42 0.110 -14.927 1.063 1.00 0.00 O ATOM 647 OE2 GLU A 42 -1.178 -16.091 2.411 1.00 0.00 O ATOM 0 H GLU A 42 -2.616 -11.675 3.577 1.00 0.00 H new ATOM 0 HA GLU A 42 0.204 -11.468 3.911 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.596 -12.448 1.675 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.152 -12.514 1.575 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.132 -13.858 3.734 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.614 -13.924 3.602 1.00 0.00 H new ATOM 654 N ALA A 43 -1.236 -9.541 1.647 1.00 0.00 N ATOM 655 CA ALA A 43 -1.045 -8.352 0.828 1.00 0.00 C ATOM 656 C ALA A 43 -0.753 -7.147 1.710 1.00 0.00 C ATOM 657 O ALA A 43 0.086 -6.308 1.381 1.00 0.00 O ATOM 658 CB ALA A 43 -2.275 -8.100 -0.033 1.00 0.00 C ATOM 0 H ALA A 43 -2.180 -9.926 1.618 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.191 -8.513 0.169 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.118 -7.208 -0.640 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.445 -8.957 -0.685 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.144 -7.954 0.608 1.00 0.00 H new ATOM 664 N ILE A 44 -1.446 -7.077 2.841 1.00 0.00 N ATOM 665 CA ILE A 44 -1.262 -5.987 3.787 1.00 0.00 C ATOM 666 C ILE A 44 0.142 -6.031 4.382 1.00 0.00 C ATOM 667 O ILE A 44 0.803 -5.001 4.516 1.00 0.00 O ATOM 668 CB ILE A 44 -2.306 -6.051 4.922 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.717 -5.892 4.351 1.00 0.00 C ATOM 670 CG2 ILE A 44 -2.032 -4.982 5.968 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.802 -6.412 5.268 1.00 0.00 C ATOM 0 H ILE A 44 -2.143 -7.766 3.124 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.396 -5.051 3.244 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.231 -7.025 5.405 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.900 -4.837 4.146 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.776 -6.417 3.398 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -2.780 -5.046 6.758 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.040 -5.135 6.394 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.079 -3.997 5.503 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.775 -6.267 4.799 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.643 -7.474 5.453 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.770 -5.870 6.213 1.00 0.00 H new ATOM 683 N GLN A 45 0.592 -7.233 4.729 1.00 0.00 N ATOM 684 CA GLN A 45 1.921 -7.414 5.299 1.00 0.00 C ATOM 685 C GLN A 45 2.989 -7.000 4.294 1.00 0.00 C ATOM 686 O GLN A 45 3.943 -6.301 4.637 1.00 0.00 O ATOM 687 CB GLN A 45 2.129 -8.874 5.714 1.00 0.00 C ATOM 688 CG GLN A 45 2.537 -9.041 7.169 1.00 0.00 C ATOM 689 CD GLN A 45 1.482 -8.532 8.132 1.00 0.00 C ATOM 690 OE1 GLN A 45 1.601 -7.270 8.527 1.00 0.00 O flip ATOM 691 NE2 GLN A 45 0.572 -9.265 8.517 1.00 0.00 N flip ATOM 0 H GLN A 45 0.056 -8.095 4.625 1.00 0.00 H new ATOM 0 HA GLN A 45 2.006 -6.782 6.183 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.207 -9.428 5.538 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.894 -9.318 5.077 1.00 0.00 H new ATOM 0 HG2 GLN A 45 2.729 -10.095 7.370 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.471 -8.508 7.344 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.519 -10.229 8.187 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.130 -8.909 9.166 1.00 0.00 H new ATOM 700 N ASP A 46 2.818 -7.434 3.050 1.00 0.00 N ATOM 701 CA ASP A 46 3.763 -7.105 1.991 1.00 0.00 C ATOM 702 C ASP A 46 3.716 -5.614 1.675 1.00 0.00 C ATOM 703 O ASP A 46 4.754 -4.969 1.518 1.00 0.00 O ATOM 704 CB ASP A 46 3.456 -7.917 0.732 1.00 0.00 C ATOM 705 CG ASP A 46 4.241 -9.214 0.674 1.00 0.00 C ATOM 706 OD1 ASP A 46 4.997 -9.407 -0.301 1.00 0.00 O ATOM 707 OD2 ASP A 46 4.099 -10.035 1.604 1.00 0.00 O ATOM 0 H ASP A 46 2.034 -8.014 2.751 1.00 0.00 H new ATOM 0 HA ASP A 46 4.766 -7.357 2.337 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.389 -8.139 0.698 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.685 -7.317 -0.149 1.00 0.00 H new ATOM 712 N LEU A 47 2.506 -5.070 1.587 1.00 0.00 N ATOM 713 CA LEU A 47 2.332 -3.654 1.292 1.00 0.00 C ATOM 714 C LEU A 47 2.898 -2.802 2.422 1.00 0.00 C ATOM 715 O LEU A 47 3.506 -1.753 2.184 1.00 0.00 O ATOM 716 CB LEU A 47 0.844 -3.340 1.093 1.00 0.00 C ATOM 717 CG LEU A 47 0.365 -3.324 -0.361 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.781 -2.028 -1.040 1.00 0.00 C ATOM 719 CD2 LEU A 47 0.910 -4.527 -1.119 1.00 0.00 C ATOM 0 H LEU A 47 1.636 -5.586 1.715 1.00 0.00 H new ATOM 0 HA LEU A 47 2.872 -3.419 0.375 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.258 -4.077 1.643 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.633 -2.368 1.538 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.723 -3.383 -0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.434 -2.031 -2.073 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.341 -1.183 -0.511 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.867 -1.941 -1.023 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.558 -4.497 -2.150 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.000 -4.502 -1.106 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.563 -5.444 -0.644 1.00 0.00 H new ATOM 731 N TRP A 48 2.719 -3.269 3.653 1.00 0.00 N ATOM 732 CA TRP A 48 3.235 -2.554 4.808 1.00 0.00 C ATOM 733 C TRP A 48 4.752 -2.650 4.838 1.00 0.00 C ATOM 734 O TRP A 48 5.446 -1.661 5.078 1.00 0.00 O ATOM 735 CB TRP A 48 2.637 -3.101 6.106 1.00 0.00 C ATOM 736 CG TRP A 48 3.112 -2.372 7.328 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.497 -2.929 8.513 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.255 -0.952 7.486 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.871 -1.946 9.398 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.732 -0.725 8.791 1.00 0.00 C ATOM 741 CE3 TRP A 48 3.028 0.150 6.653 1.00 0.00 C ATOM 742 CZ2 TRP A 48 3.985 0.555 9.279 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.279 1.417 7.137 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.755 1.611 8.440 1.00 0.00 C ATOM 0 H TRP A 48 2.224 -4.133 3.873 1.00 0.00 H new ATOM 0 HA TRP A 48 2.946 -1.506 4.724 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.550 -3.038 6.053 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.891 -4.157 6.199 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.506 -3.988 8.725 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.199 -2.100 10.352 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.662 0.010 5.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.350 0.708 10.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.106 2.273 6.501 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.944 2.615 8.790 1.00 0.00 H new ATOM 755 N GLN A 49 5.262 -3.848 4.565 1.00 0.00 N ATOM 756 CA GLN A 49 6.700 -4.070 4.533 1.00 0.00 C ATOM 757 C GLN A 49 7.325 -3.165 3.481 1.00 0.00 C ATOM 758 O GLN A 49 8.432 -2.655 3.658 1.00 0.00 O ATOM 759 CB GLN A 49 7.011 -5.538 4.226 1.00 0.00 C ATOM 760 CG GLN A 49 7.600 -6.293 5.406 1.00 0.00 C ATOM 761 CD GLN A 49 9.115 -6.329 5.376 1.00 0.00 C ATOM 762 OE1 GLN A 49 9.779 -5.740 6.229 1.00 0.00 O ATOM 763 NE2 GLN A 49 9.671 -7.024 4.390 1.00 0.00 N ATOM 0 H GLN A 49 4.701 -4.676 4.364 1.00 0.00 H new ATOM 0 HA GLN A 49 7.121 -3.833 5.510 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.095 -6.036 3.907 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.708 -5.586 3.390 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.269 -5.826 6.334 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.216 -7.313 5.409 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.082 -7.497 3.704 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.687 -7.085 4.319 1.00 0.00 H new ATOM 772 N TRP A 50 6.591 -2.956 2.392 1.00 0.00 N ATOM 773 CA TRP A 50 7.052 -2.095 1.315 1.00 0.00 C ATOM 774 C TRP A 50 7.095 -0.647 1.789 1.00 0.00 C ATOM 775 O TRP A 50 8.059 0.070 1.533 1.00 0.00 O ATOM 776 CB TRP A 50 6.139 -2.223 0.095 1.00 0.00 C ATOM 777 CG TRP A 50 6.624 -1.449 -1.092 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.748 -1.696 -1.827 1.00 0.00 C ATOM 779 CD2 TRP A 50 6.003 -0.300 -1.679 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.863 -0.770 -2.836 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.804 0.097 -2.767 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.847 0.432 -1.392 1.00 0.00 C ATOM 783 CZ2 TRP A 50 6.486 1.191 -3.566 1.00 0.00 C ATOM 784 CZ3 TRP A 50 4.532 1.518 -2.187 1.00 0.00 C ATOM 785 CH2 TRP A 50 5.349 1.889 -3.263 1.00 0.00 C ATOM 0 H TRP A 50 5.674 -3.373 2.235 1.00 0.00 H new ATOM 0 HA TRP A 50 8.056 -2.406 1.027 1.00 0.00 H new ATOM 0 HB2 TRP A 50 6.053 -3.275 -0.177 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.139 -1.879 0.360 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.444 -2.501 -1.643 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.615 -0.734 -3.525 1.00 0.00 H new ATOM 0 HE3 TRP A 50 4.212 0.154 -0.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 7.114 1.479 -4.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.641 2.090 -1.975 1.00 0.00 H new ATOM 0 HH2 TRP A 50 5.076 2.743 -3.865 1.00 0.00 H new ATOM 796 N ARG A 51 6.044 -0.226 2.493 1.00 0.00 N ATOM 797 CA ARG A 51 5.976 1.138 3.012 1.00 0.00 C ATOM 798 C ARG A 51 7.119 1.401 3.987 1.00 0.00 C ATOM 799 O ARG A 51 7.655 2.507 4.050 1.00 0.00 O ATOM 800 CB ARG A 51 4.642 1.383 3.719 1.00 0.00 C ATOM 801 CG ARG A 51 4.158 2.819 3.613 1.00 0.00 C ATOM 802 CD ARG A 51 4.659 3.661 4.775 1.00 0.00 C ATOM 803 NE ARG A 51 5.098 4.986 4.340 1.00 0.00 N ATOM 804 CZ ARG A 51 5.929 5.759 5.036 1.00 0.00 C ATOM 805 NH1 ARG A 51 6.411 5.348 6.203 1.00 0.00 N ATOM 806 NH2 ARG A 51 6.279 6.947 4.564 1.00 0.00 N ATOM 0 H ARG A 51 5.235 -0.805 2.715 1.00 0.00 H new ATOM 0 HA ARG A 51 6.062 1.820 2.166 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.887 0.721 3.295 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.743 1.118 4.771 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.502 3.252 2.673 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.068 2.837 3.592 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.866 3.766 5.515 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.486 3.147 5.265 1.00 0.00 H new ATOM 0 HE ARG A 51 4.747 5.339 3.450 1.00 0.00 H new ATOM 0 HH11 ARG A 51 6.145 4.435 6.572 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.047 5.945 6.731 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.912 7.268 3.668 1.00 0.00 H new ATOM 0 HH22 ARG A 51 6.916 7.540 5.096 1.00 0.00 H new ATOM 820 N LYS A 52 7.481 0.374 4.747 1.00 0.00 N ATOM 821 CA LYS A 52 8.557 0.485 5.726 1.00 0.00 C ATOM 822 C LYS A 52 9.905 0.611 5.030 1.00 0.00 C ATOM 823 O LYS A 52 10.825 1.250 5.541 1.00 0.00 O ATOM 824 CB LYS A 52 8.559 -0.732 6.654 1.00 0.00 C ATOM 825 CG LYS A 52 7.498 -0.670 7.740 1.00 0.00 C ATOM 826 CD LYS A 52 7.988 -1.301 9.033 1.00 0.00 C ATOM 827 CE LYS A 52 8.248 -2.789 8.863 1.00 0.00 C ATOM 828 NZ LYS A 52 7.004 -3.536 8.533 1.00 0.00 N ATOM 0 H LYS A 52 7.045 -0.547 4.704 1.00 0.00 H new ATOM 0 HA LYS A 52 8.387 1.383 6.320 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.406 -1.632 6.059 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.540 -0.821 7.121 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.222 0.369 7.922 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.598 -1.184 7.401 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.903 -0.805 9.357 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.247 -1.147 9.818 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.983 -2.941 8.073 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.679 -3.189 9.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.831 -4.260 9.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.201 -2.876 8.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.110 -3.994 7.606 1.00 0.00 H new ATOM 842 N SER A 53 10.009 0.007 3.853 1.00 0.00 N ATOM 843 CA SER A 53 11.237 0.060 3.072 1.00 0.00 C ATOM 844 C SER A 53 11.161 1.173 2.031 1.00 0.00 C ATOM 845 O SER A 53 12.166 1.530 1.416 1.00 0.00 O ATOM 846 CB SER A 53 11.490 -1.283 2.386 1.00 0.00 C ATOM 847 OG SER A 53 12.680 -1.248 1.618 1.00 0.00 O ATOM 0 H SER A 53 9.256 -0.526 3.418 1.00 0.00 H new ATOM 0 HA SER A 53 12.065 0.271 3.749 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.561 -2.070 3.136 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.646 -1.531 1.743 1.00 0.00 H new ATOM 0 HG SER A 53 12.942 -0.316 1.463 1.00 0.00 H new ATOM 853 N LEU A 54 9.961 1.718 1.836 1.00 0.00 N ATOM 854 CA LEU A 54 9.757 2.789 0.869 1.00 0.00 C ATOM 855 C LEU A 54 10.327 4.106 1.388 1.00 0.00 C ATOM 856 O LEU A 54 9.808 4.615 2.404 1.00 0.00 O ATOM 857 CB LEU A 54 8.268 2.951 0.561 1.00 0.00 C ATOM 858 CG LEU A 54 7.934 4.028 -0.473 1.00 0.00 C ATOM 859 CD1 LEU A 54 8.556 3.688 -1.818 1.00 0.00 C ATOM 860 CD2 LEU A 54 6.427 4.188 -0.606 1.00 0.00 C ATOM 861 OXT LEU A 54 11.287 4.617 0.774 1.00 0.00 O ATOM 0 H LEU A 54 9.118 1.434 2.335 1.00 0.00 H new ATOM 0 HA LEU A 54 10.283 2.522 -0.048 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.880 1.996 0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.744 3.184 1.488 1.00 0.00 H new ATOM 0 HG LEU A 54 8.352 4.975 -0.132 1.00 0.00 H new ATOM 0 HD11 LEU A 54 8.308 4.465 -2.541 1.00 0.00 H new ATOM 0 HD12 LEU A 54 9.639 3.624 -1.712 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.168 2.731 -2.167 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.207 4.958 -1.345 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.987 3.243 -0.924 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.006 4.478 0.356 1.00 0.00 H new