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 -126:sc= -18.8! (180deg=-19.2!) USER MOD Set 1.2: A 31 TYR OH : rot 15:sc= -3.39! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 151:sc= -0.143 (180deg=-0.706) USER MOD Single : A 12 GLN : amide:sc= -0.607 K(o=-0.61,f=-1.4!) 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) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.419 F(o=-0.99,f=-0.42) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -114:sc= -2.68! (180deg=-5.93!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN : amide:sc= -1.79 X(o=-1.8,f=-1.4) 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 1.747 -6.196 -7.107 1.00 0.00 N ATOM 45 CA GLU A 5 2.628 -5.561 -8.079 1.00 0.00 C ATOM 46 C GLU A 5 1.943 -4.359 -8.722 1.00 0.00 C ATOM 47 O GLU A 5 2.548 -3.299 -8.885 1.00 0.00 O ATOM 48 CB GLU A 5 3.044 -6.566 -9.156 1.00 0.00 C ATOM 49 CG GLU A 5 3.492 -7.908 -8.598 1.00 0.00 C ATOM 50 CD GLU A 5 4.820 -7.824 -7.871 1.00 0.00 C ATOM 51 OE1 GLU A 5 5.582 -8.813 -7.913 1.00 0.00 O ATOM 52 OE2 GLU A 5 5.097 -6.771 -7.261 1.00 0.00 O ATOM 0 HA GLU A 5 3.519 -5.214 -7.557 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.206 -6.726 -9.835 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.855 -6.139 -9.746 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.731 -8.285 -7.915 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.573 -8.627 -9.413 1.00 0.00 H new ATOM 59 N ASP A 6 0.673 -4.530 -9.075 1.00 0.00 N ATOM 60 CA ASP A 6 -0.098 -3.458 -9.690 1.00 0.00 C ATOM 61 C ASP A 6 -0.340 -2.336 -8.689 1.00 0.00 C ATOM 62 O ASP A 6 -0.326 -1.157 -9.043 1.00 0.00 O ATOM 63 CB ASP A 6 -1.434 -3.993 -10.210 1.00 0.00 C ATOM 64 CG ASP A 6 -1.850 -3.341 -11.514 1.00 0.00 C ATOM 65 OD1 ASP A 6 -2.671 -3.939 -12.241 1.00 0.00 O ATOM 66 OD2 ASP A 6 -1.356 -2.233 -11.808 1.00 0.00 O ATOM 0 H ASP A 6 0.157 -5.400 -8.945 1.00 0.00 H new ATOM 0 HA ASP A 6 0.473 -3.062 -10.530 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.359 -5.071 -10.354 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.207 -3.824 -9.460 1.00 0.00 H new ATOM 71 N ILE A 7 -0.553 -2.714 -7.433 1.00 0.00 N ATOM 72 CA ILE A 7 -0.789 -1.745 -6.372 1.00 0.00 C ATOM 73 C ILE A 7 0.465 -0.920 -6.107 1.00 0.00 C ATOM 74 O ILE A 7 0.394 0.295 -5.918 1.00 0.00 O ATOM 75 CB ILE A 7 -1.228 -2.439 -5.067 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.445 -3.329 -5.323 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.534 -1.411 -3.987 1.00 0.00 C ATOM 78 CD1 ILE A 7 -2.580 -4.469 -4.337 1.00 0.00 C ATOM 0 H ILE A 7 -0.567 -3.687 -7.126 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.591 -1.087 -6.706 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.408 -3.065 -4.716 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.346 -2.717 -5.284 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.380 -3.738 -6.331 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.842 -1.922 -3.075 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.642 -0.817 -3.787 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.337 -0.756 -4.325 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.465 -5.057 -4.580 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.696 -5.104 -4.392 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.677 -4.068 -3.328 1.00 0.00 H new ATOM 90 N LYS A 8 1.614 -1.588 -6.101 1.00 0.00 N ATOM 91 CA LYS A 8 2.886 -0.916 -5.867 1.00 0.00 C ATOM 92 C LYS A 8 3.207 0.033 -7.015 1.00 0.00 C ATOM 93 O LYS A 8 3.632 1.168 -6.797 1.00 0.00 O ATOM 94 CB LYS A 8 4.010 -1.941 -5.711 1.00 0.00 C ATOM 95 CG LYS A 8 3.885 -2.800 -4.463 1.00 0.00 C ATOM 96 CD LYS A 8 4.684 -4.086 -4.592 1.00 0.00 C ATOM 97 CE LYS A 8 5.215 -4.550 -3.245 1.00 0.00 C ATOM 98 NZ LYS A 8 6.215 -5.643 -3.390 1.00 0.00 N ATOM 0 H LYS A 8 1.690 -2.593 -6.255 1.00 0.00 H new ATOM 0 HA LYS A 8 2.803 -0.339 -4.946 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.023 -2.589 -6.587 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.966 -1.418 -5.687 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.234 -2.238 -3.597 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.836 -3.038 -4.287 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.055 -4.864 -5.024 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.516 -3.931 -5.279 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.671 -3.708 -2.725 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.386 -4.896 -2.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.553 -5.931 -2.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.774 -6.457 -3.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.018 -5.306 -3.958 1.00 0.00 H new ATOM 112 N ALA A 9 2.999 -0.440 -8.240 1.00 0.00 N ATOM 113 CA ALA A 9 3.264 0.366 -9.425 1.00 0.00 C ATOM 114 C ALA A 9 2.364 1.596 -9.465 1.00 0.00 C ATOM 115 O ALA A 9 2.815 2.697 -9.782 1.00 0.00 O ATOM 116 CB ALA A 9 3.078 -0.469 -10.682 1.00 0.00 C ATOM 0 H ALA A 9 2.648 -1.377 -8.437 1.00 0.00 H new ATOM 0 HA ALA A 9 4.298 0.708 -9.379 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.279 0.145 -11.560 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.768 -1.313 -10.664 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.054 -0.839 -10.725 1.00 0.00 H new ATOM 122 N LYS A 10 1.088 1.404 -9.144 1.00 0.00 N ATOM 123 CA LYS A 10 0.129 2.503 -9.146 1.00 0.00 C ATOM 124 C LYS A 10 0.486 3.536 -8.083 1.00 0.00 C ATOM 125 O LYS A 10 0.513 4.740 -8.354 1.00 0.00 O ATOM 126 CB LYS A 10 -1.286 1.974 -8.906 1.00 0.00 C ATOM 127 CG LYS A 10 -2.345 2.666 -9.750 1.00 0.00 C ATOM 128 CD LYS A 10 -3.583 3.000 -8.931 1.00 0.00 C ATOM 129 CE LYS A 10 -4.857 2.751 -9.721 1.00 0.00 C ATOM 130 NZ LYS A 10 -4.999 1.320 -10.111 1.00 0.00 N ATOM 0 H LYS A 10 0.695 0.500 -8.880 1.00 0.00 H new ATOM 0 HA LYS A 10 0.167 2.985 -10.123 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.306 0.905 -9.117 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.537 2.095 -7.852 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.932 3.581 -10.175 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.623 2.023 -10.585 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.593 2.397 -8.023 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.544 4.044 -8.620 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.718 3.052 -9.125 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.856 3.373 -10.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.008 1.080 -10.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.535 1.162 -11.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.553 0.718 -9.390 1.00 0.00 H new ATOM 144 N MET A 11 0.769 3.062 -6.874 1.00 0.00 N ATOM 145 CA MET A 11 1.131 3.953 -5.780 1.00 0.00 C ATOM 146 C MET A 11 2.423 4.688 -6.107 1.00 0.00 C ATOM 147 O MET A 11 2.543 5.888 -5.868 1.00 0.00 O ATOM 148 CB MET A 11 1.284 3.165 -4.478 1.00 0.00 C ATOM 149 CG MET A 11 -0.002 2.498 -4.018 1.00 0.00 C ATOM 150 SD MET A 11 0.297 1.007 -3.050 1.00 0.00 S ATOM 151 CE MET A 11 -1.100 1.047 -1.929 1.00 0.00 C ATOM 0 H MET A 11 0.755 2.072 -6.629 1.00 0.00 H new ATOM 0 HA MET A 11 0.334 4.685 -5.650 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.051 2.403 -4.612 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.636 3.837 -3.695 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.580 3.204 -3.421 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.608 2.246 -4.889 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.743 0.986 -0.901 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.651 1.977 -2.068 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.757 0.202 -2.136 1.00 0.00 H new ATOM 161 N GLN A 12 3.381 3.964 -6.678 1.00 0.00 N ATOM 162 CA GLN A 12 4.656 4.553 -7.060 1.00 0.00 C ATOM 163 C GLN A 12 4.435 5.639 -8.104 1.00 0.00 C ATOM 164 O GLN A 12 5.076 6.690 -8.069 1.00 0.00 O ATOM 165 CB GLN A 12 5.600 3.478 -7.605 1.00 0.00 C ATOM 166 CG GLN A 12 6.705 3.090 -6.636 1.00 0.00 C ATOM 167 CD GLN A 12 7.554 4.273 -6.216 1.00 0.00 C ATOM 168 OE1 GLN A 12 7.237 4.969 -5.251 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.642 4.507 -6.940 1.00 0.00 N ATOM 0 H GLN A 12 3.297 2.969 -6.885 1.00 0.00 H new ATOM 0 HA GLN A 12 5.114 4.999 -6.177 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.020 2.590 -7.856 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.050 3.837 -8.531 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.263 2.632 -5.751 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.342 2.337 -7.100 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.867 3.905 -7.732 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.253 5.289 -6.704 1.00 0.00 H new ATOM 299 N PRO A 22 0.942 7.116 3.651 1.00 0.00 N ATOM 300 CA PRO A 22 0.938 7.226 5.112 1.00 0.00 C ATOM 301 C PRO A 22 2.152 6.558 5.746 1.00 0.00 C ATOM 302 O PRO A 22 2.911 5.860 5.074 1.00 0.00 O ATOM 303 CB PRO A 22 -0.345 6.499 5.523 1.00 0.00 C ATOM 304 CG PRO A 22 -1.232 6.590 4.330 1.00 0.00 C ATOM 305 CD PRO A 22 -0.322 6.557 3.134 1.00 0.00 C ATOM 0 HA PRO A 22 0.979 8.265 5.441 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.144 5.461 5.788 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.804 6.968 6.394 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.939 5.761 4.305 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.818 7.509 4.349 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.189 5.543 2.758 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.718 7.152 2.311 1.00 0.00 H new ATOM 313 N LYS A 23 2.331 6.778 7.044 1.00 0.00 N ATOM 314 CA LYS A 23 3.457 6.198 7.771 1.00 0.00 C ATOM 315 C LYS A 23 2.982 5.286 8.902 1.00 0.00 C ATOM 316 O LYS A 23 3.764 4.508 9.446 1.00 0.00 O ATOM 317 CB LYS A 23 4.360 7.302 8.332 1.00 0.00 C ATOM 318 CG LYS A 23 3.622 8.586 8.680 1.00 0.00 C ATOM 319 CD LYS A 23 2.722 8.403 9.894 1.00 0.00 C ATOM 320 CE LYS A 23 1.264 8.691 9.566 1.00 0.00 C ATOM 321 NZ LYS A 23 0.684 9.722 10.471 1.00 0.00 N ATOM 0 H LYS A 23 1.712 7.353 7.615 1.00 0.00 H new ATOM 0 HA LYS A 23 4.028 5.594 7.066 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.861 6.929 9.225 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.137 7.528 7.602 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.343 9.379 8.877 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.023 8.905 7.827 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.816 7.383 10.266 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.052 9.065 10.694 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.184 9.029 8.533 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.685 7.771 9.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.310 9.889 10.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.737 9.389 11.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.220 10.608 10.376 1.00 0.00 H new ATOM 335 N VAL A 24 1.700 5.376 9.248 1.00 0.00 N ATOM 336 CA VAL A 24 1.141 4.544 10.306 1.00 0.00 C ATOM 337 C VAL A 24 0.492 3.297 9.713 1.00 0.00 C ATOM 338 O VAL A 24 -0.305 3.385 8.782 1.00 0.00 O ATOM 339 CB VAL A 24 0.102 5.315 11.151 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.593 4.387 12.140 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.762 6.477 11.881 1.00 0.00 C ATOM 0 H VAL A 24 1.033 6.014 8.813 1.00 0.00 H new ATOM 0 HA VAL A 24 1.963 4.253 10.960 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.653 5.716 10.475 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.319 4.954 12.722 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.105 3.593 11.596 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.147 3.949 12.810 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.015 7.008 12.471 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.542 6.096 12.541 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.203 7.160 11.155 1.00 0.00 H new ATOM 351 N GLU A 25 0.851 2.138 10.254 1.00 0.00 N ATOM 352 CA GLU A 25 0.320 0.863 9.779 1.00 0.00 C ATOM 353 C GLU A 25 -1.192 0.917 9.551 1.00 0.00 C ATOM 354 O GLU A 25 -1.687 0.444 8.530 1.00 0.00 O ATOM 355 CB GLU A 25 0.653 -0.246 10.779 1.00 0.00 C ATOM 356 CG GLU A 25 0.222 -1.629 10.321 1.00 0.00 C ATOM 357 CD GLU A 25 0.314 -2.663 11.427 1.00 0.00 C ATOM 358 OE1 GLU A 25 0.590 -3.841 11.116 1.00 0.00 O ATOM 359 OE2 GLU A 25 0.111 -2.295 12.603 1.00 0.00 O ATOM 0 H GLU A 25 1.512 2.054 11.027 1.00 0.00 H new ATOM 0 HA GLU A 25 0.791 0.651 8.819 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.728 -0.251 10.959 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.172 -0.022 11.731 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.804 -1.584 9.955 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.846 -1.941 9.483 1.00 0.00 H new ATOM 366 N ALA A 26 -1.923 1.480 10.508 1.00 0.00 N ATOM 367 CA ALA A 26 -3.377 1.569 10.398 1.00 0.00 C ATOM 368 C ALA A 26 -3.804 2.504 9.270 1.00 0.00 C ATOM 369 O ALA A 26 -4.773 2.228 8.558 1.00 0.00 O ATOM 370 CB ALA A 26 -3.973 2.033 11.718 1.00 0.00 C ATOM 0 H ALA A 26 -1.537 1.879 11.363 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.753 0.574 10.161 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.057 2.096 11.625 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.717 1.322 12.503 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.573 3.014 11.973 1.00 0.00 H new ATOM 376 N LYS A 27 -3.076 3.601 9.098 1.00 0.00 N ATOM 377 CA LYS A 27 -3.394 4.556 8.044 1.00 0.00 C ATOM 378 C LYS A 27 -3.032 3.973 6.686 1.00 0.00 C ATOM 379 O LYS A 27 -3.718 4.206 5.690 1.00 0.00 O ATOM 380 CB LYS A 27 -2.651 5.874 8.270 1.00 0.00 C ATOM 381 CG LYS A 27 -3.483 6.923 8.992 1.00 0.00 C ATOM 382 CD LYS A 27 -2.946 7.200 10.388 1.00 0.00 C ATOM 383 CE LYS A 27 -3.557 8.461 10.978 1.00 0.00 C ATOM 384 NZ LYS A 27 -3.643 8.395 12.463 1.00 0.00 N ATOM 0 H LYS A 27 -2.268 3.850 9.669 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.465 4.757 8.069 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.747 5.678 8.847 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.334 6.273 7.307 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.487 7.847 8.413 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.517 6.585 9.060 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.162 6.351 11.037 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.862 7.304 10.348 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.959 9.324 10.687 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.554 8.610 10.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.065 9.274 12.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.235 7.586 12.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.689 8.279 12.861 1.00 0.00 H new ATOM 398 N PHE A 28 -1.959 3.191 6.662 1.00 0.00 N ATOM 399 CA PHE A 28 -1.516 2.552 5.437 1.00 0.00 C ATOM 400 C PHE A 28 -2.515 1.480 5.031 1.00 0.00 C ATOM 401 O PHE A 28 -2.946 1.418 3.881 1.00 0.00 O ATOM 402 CB PHE A 28 -0.127 1.937 5.621 1.00 0.00 C ATOM 403 CG PHE A 28 0.348 1.170 4.422 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.417 -0.213 4.451 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.717 1.832 3.263 1.00 0.00 C ATOM 406 CE1 PHE A 28 0.848 -0.922 3.347 1.00 0.00 C ATOM 407 CE2 PHE A 28 1.149 1.129 2.155 1.00 0.00 C ATOM 408 CZ PHE A 28 1.215 -0.249 2.197 1.00 0.00 C ATOM 0 H PHE A 28 -1.383 2.987 7.478 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.454 3.304 4.650 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.587 2.730 5.842 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.143 1.273 6.485 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.130 -0.743 5.347 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.666 2.910 3.225 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.898 -2.000 3.382 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.435 1.657 1.257 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.553 -0.801 1.332 1.00 0.00 H new ATOM 418 N ILE A 29 -2.892 0.648 5.995 1.00 0.00 N ATOM 419 CA ILE A 29 -3.852 -0.415 5.749 1.00 0.00 C ATOM 420 C ILE A 29 -5.176 0.169 5.272 1.00 0.00 C ATOM 421 O ILE A 29 -5.808 -0.368 4.364 1.00 0.00 O ATOM 422 CB ILE A 29 -4.090 -1.263 7.019 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.808 -1.995 7.414 1.00 0.00 C ATOM 424 CG2 ILE A 29 -5.223 -2.258 6.800 1.00 0.00 C ATOM 425 CD1 ILE A 29 -2.810 -2.488 8.844 1.00 0.00 C ATOM 0 H ILE A 29 -2.546 0.691 6.954 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.438 -1.061 4.975 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.376 -0.594 7.830 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.663 -2.844 6.746 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.959 -1.327 7.270 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.373 -2.844 7.707 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.140 -1.719 6.561 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.968 -2.924 5.976 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.870 -2.998 9.055 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.923 -1.641 9.521 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.639 -3.181 8.989 1.00 0.00 H new ATOM 437 N ASN A 30 -5.591 1.272 5.887 1.00 0.00 N ATOM 438 CA ASN A 30 -6.843 1.917 5.513 1.00 0.00 C ATOM 439 C ASN A 30 -6.765 2.496 4.100 1.00 0.00 C ATOM 440 O ASN A 30 -7.721 2.400 3.331 1.00 0.00 O ATOM 441 CB ASN A 30 -7.185 3.025 6.512 1.00 0.00 C ATOM 442 CG ASN A 30 -8.641 2.992 6.935 1.00 0.00 C ATOM 443 OD1 ASN A 30 -9.498 3.606 6.299 1.00 0.00 O ATOM 444 ND2 ASN A 30 -8.928 2.272 8.014 1.00 0.00 N ATOM 0 H ASN A 30 -5.083 1.734 6.641 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.629 1.162 5.530 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.551 2.925 7.393 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.961 3.994 6.067 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.891 2.212 8.346 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.186 1.779 8.510 1.00 0.00 H new ATOM 451 N TYR A 31 -5.627 3.099 3.763 1.00 0.00 N ATOM 452 CA TYR A 31 -5.443 3.693 2.441 1.00 0.00 C ATOM 453 C TYR A 31 -5.365 2.621 1.350 1.00 0.00 C ATOM 454 O TYR A 31 -6.080 2.693 0.351 1.00 0.00 O ATOM 455 CB TYR A 31 -4.202 4.608 2.445 1.00 0.00 C ATOM 456 CG TYR A 31 -3.108 4.265 1.446 1.00 0.00 C ATOM 457 CD1 TYR A 31 -1.837 3.917 1.885 1.00 0.00 C ATOM 458 CD2 TYR A 31 -3.334 4.317 0.074 1.00 0.00 C ATOM 459 CE1 TYR A 31 -0.824 3.631 0.992 1.00 0.00 C ATOM 460 CE2 TYR A 31 -2.326 4.026 -0.826 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.073 3.686 -0.362 1.00 0.00 C ATOM 462 OH TYR A 31 -0.063 3.407 -1.255 1.00 0.00 O ATOM 0 H TYR A 31 -4.822 3.189 4.383 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.314 4.305 2.208 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.530 5.630 2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.769 4.593 3.445 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.637 3.869 2.945 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.312 4.589 -0.294 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.159 3.365 1.353 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.519 4.065 -1.888 1.00 0.00 H new ATOM 0 HH TYR A 31 0.676 2.966 -0.786 1.00 0.00 H new ATOM 472 N VAL A 32 -4.499 1.632 1.545 1.00 0.00 N ATOM 473 CA VAL A 32 -4.340 0.554 0.571 1.00 0.00 C ATOM 474 C VAL A 32 -5.589 -0.316 0.480 1.00 0.00 C ATOM 475 O VAL A 32 -6.042 -0.662 -0.610 1.00 0.00 O ATOM 476 CB VAL A 32 -3.141 -0.347 0.919 1.00 0.00 C ATOM 477 CG1 VAL A 32 -2.866 -1.336 -0.206 1.00 0.00 C ATOM 478 CG2 VAL A 32 -1.912 0.495 1.213 1.00 0.00 C ATOM 0 H VAL A 32 -3.898 1.553 2.365 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.168 1.037 -0.391 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.386 -0.917 1.815 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.015 -1.963 0.060 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.744 -1.963 -0.362 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.642 -0.791 -1.123 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.074 -0.158 1.457 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.663 1.093 0.337 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.116 1.154 2.057 1.00 0.00 H new ATOM 488 N LYS A 33 -6.130 -0.680 1.636 1.00 0.00 N ATOM 489 CA LYS A 33 -7.317 -1.530 1.693 1.00 0.00 C ATOM 490 C LYS A 33 -8.524 -0.862 1.041 1.00 0.00 C ATOM 491 O LYS A 33 -9.328 -1.523 0.390 1.00 0.00 O ATOM 492 CB LYS A 33 -7.646 -1.889 3.142 1.00 0.00 C ATOM 493 CG LYS A 33 -8.727 -2.949 3.277 1.00 0.00 C ATOM 494 CD LYS A 33 -9.652 -2.656 4.447 1.00 0.00 C ATOM 495 CE LYS A 33 -9.001 -3.008 5.774 1.00 0.00 C ATOM 496 NZ LYS A 33 -9.434 -2.092 6.865 1.00 0.00 N ATOM 0 H LYS A 33 -5.767 -0.401 2.548 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.092 -2.439 1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.740 -2.242 3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.965 -0.988 3.667 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.308 -2.997 2.356 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.264 -3.926 3.414 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.923 -1.600 4.442 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.576 -3.223 4.332 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.252 -4.035 6.041 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.917 -2.962 5.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.968 -2.366 7.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.172 -1.115 6.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.466 -2.155 6.982 1.00 0.00 H new ATOM 510 N ASN A 34 -8.658 0.444 1.228 1.00 0.00 N ATOM 511 CA ASN A 34 -9.784 1.178 0.661 1.00 0.00 C ATOM 512 C ASN A 34 -9.586 1.457 -0.827 1.00 0.00 C ATOM 513 O ASN A 34 -10.538 1.419 -1.605 1.00 0.00 O ATOM 514 CB ASN A 34 -9.988 2.496 1.411 1.00 0.00 C ATOM 515 CG ASN A 34 -10.724 2.308 2.723 1.00 0.00 C ATOM 516 OD1 ASN A 34 -10.147 1.515 3.618 1.00 0.00 O flip ATOM 517 ND2 ASN A 34 -11.799 2.871 2.930 1.00 0.00 N flip ATOM 0 H ASN A 34 -8.006 1.016 1.765 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.671 0.554 0.771 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.018 2.954 1.604 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.547 3.187 0.780 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.206 3.472 2.214 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.282 2.736 3.818 1.00 0.00 H new ATOM 524 N CYS A 35 -8.352 1.761 -1.212 1.00 0.00 N ATOM 525 CA CYS A 35 -8.042 2.074 -2.604 1.00 0.00 C ATOM 526 C CYS A 35 -7.889 0.822 -3.469 1.00 0.00 C ATOM 527 O CYS A 35 -8.355 0.792 -4.608 1.00 0.00 O ATOM 528 CB CYS A 35 -6.764 2.911 -2.681 1.00 0.00 C ATOM 529 SG CYS A 35 -7.037 4.691 -2.519 1.00 0.00 S ATOM 0 H CYS A 35 -7.551 1.798 -0.582 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.886 2.641 -2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.082 2.586 -1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.271 2.715 -3.633 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.898 5.313 -2.594 1.00 0.00 H new ATOM 535 N PHE A 36 -7.214 -0.198 -2.946 1.00 0.00 N ATOM 536 CA PHE A 36 -6.987 -1.425 -3.709 1.00 0.00 C ATOM 537 C PHE A 36 -7.741 -2.624 -3.136 1.00 0.00 C ATOM 538 O PHE A 36 -7.476 -3.765 -3.516 1.00 0.00 O ATOM 539 CB PHE A 36 -5.491 -1.731 -3.769 1.00 0.00 C ATOM 540 CG PHE A 36 -4.654 -0.529 -4.102 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.401 0.440 -3.144 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.125 -0.365 -5.372 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.638 1.550 -3.447 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.360 0.744 -5.681 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.116 1.703 -4.717 1.00 0.00 C ATOM 0 H PHE A 36 -6.817 -0.202 -2.006 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.374 -1.254 -4.714 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.170 -2.134 -2.808 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.315 -2.506 -4.515 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.805 0.325 -2.149 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.312 -1.112 -6.129 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.449 2.298 -2.692 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.954 0.861 -6.675 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.518 2.570 -4.956 1.00 0.00 H new ATOM 555 N ARG A 37 -8.681 -2.374 -2.230 1.00 0.00 N ATOM 556 CA ARG A 37 -9.461 -3.455 -1.629 1.00 0.00 C ATOM 557 C ARG A 37 -8.553 -4.555 -1.076 1.00 0.00 C ATOM 558 O ARG A 37 -8.965 -5.709 -0.960 1.00 0.00 O ATOM 559 CB ARG A 37 -10.424 -4.046 -2.663 1.00 0.00 C ATOM 560 CG ARG A 37 -11.888 -3.798 -2.339 1.00 0.00 C ATOM 561 CD ARG A 37 -12.251 -2.329 -2.488 1.00 0.00 C ATOM 562 NE ARG A 37 -13.451 -1.981 -1.731 1.00 0.00 N ATOM 563 CZ ARG A 37 -14.178 -0.890 -1.956 1.00 0.00 C ATOM 564 NH1 ARG A 37 -13.832 -0.038 -2.914 1.00 0.00 N ATOM 565 NH2 ARG A 37 -15.256 -0.648 -1.221 1.00 0.00 N ATOM 0 H ARG A 37 -8.921 -1.441 -1.897 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.031 -3.037 -0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.200 -3.621 -3.641 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.253 -5.120 -2.735 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.514 -4.397 -3.000 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.096 -4.124 -1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.418 -1.714 -2.149 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.408 -2.100 -3.542 1.00 0.00 H new ATOM 0 HE ARG A 37 -13.749 -2.611 -0.986 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.004 -0.218 -3.482 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.394 0.797 -3.081 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.527 -1.299 -0.484 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.814 0.189 -1.393 1.00 0.00 H new ATOM 579 N MET A 38 -7.319 -4.192 -0.736 1.00 0.00 N ATOM 580 CA MET A 38 -6.362 -5.153 -0.196 1.00 0.00 C ATOM 581 C MET A 38 -6.715 -5.517 1.243 1.00 0.00 C ATOM 582 O MET A 38 -6.208 -4.912 2.188 1.00 0.00 O ATOM 583 CB MET A 38 -4.940 -4.588 -0.266 1.00 0.00 C ATOM 584 CG MET A 38 -4.277 -4.779 -1.621 1.00 0.00 C ATOM 585 SD MET A 38 -4.087 -6.517 -2.062 1.00 0.00 S ATOM 586 CE MET A 38 -4.998 -6.578 -3.603 1.00 0.00 C ATOM 0 H MET A 38 -6.959 -3.242 -0.825 1.00 0.00 H new ATOM 0 HA MET A 38 -6.410 -6.058 -0.801 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.968 -3.524 -0.031 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.329 -5.067 0.499 1.00 0.00 H new ATOM 0 HG2 MET A 38 -4.870 -4.277 -2.385 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.297 -4.301 -1.613 1.00 0.00 H new ATOM 0 HE1 MET A 38 -5.882 -7.203 -3.479 1.00 0.00 H new ATOM 0 HE2 MET A 38 -5.303 -5.570 -3.885 1.00 0.00 H new ATOM 0 HE3 MET A 38 -4.364 -6.997 -4.384 1.00 0.00 H new ATOM 596 N THR A 39 -7.591 -6.505 1.401 1.00 0.00 N ATOM 597 CA THR A 39 -8.018 -6.946 2.725 1.00 0.00 C ATOM 598 C THR A 39 -7.336 -8.253 3.130 1.00 0.00 C ATOM 599 O THR A 39 -7.676 -8.845 4.154 1.00 0.00 O ATOM 600 CB THR A 39 -9.537 -7.123 2.756 1.00 0.00 C ATOM 601 OG1 THR A 39 -10.187 -5.973 2.245 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.081 -7.379 4.145 1.00 0.00 C ATOM 0 H THR A 39 -8.019 -7.015 0.629 1.00 0.00 H new ATOM 0 HA THR A 39 -7.725 -6.177 3.440 1.00 0.00 H new ATOM 0 HB THR A 39 -9.738 -7.997 2.137 1.00 0.00 H new ATOM 0 HG1 THR A 39 -11.157 -6.107 2.272 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.164 -7.495 4.096 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.636 -8.289 4.548 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.835 -6.537 4.793 1.00 0.00 H new ATOM 610 N ASP A 40 -6.373 -8.701 2.328 1.00 0.00 N ATOM 611 CA ASP A 40 -5.653 -9.935 2.621 1.00 0.00 C ATOM 612 C ASP A 40 -4.481 -9.663 3.557 1.00 0.00 C ATOM 613 O ASP A 40 -3.665 -8.779 3.301 1.00 0.00 O ATOM 614 CB ASP A 40 -5.150 -10.578 1.327 1.00 0.00 C ATOM 615 CG ASP A 40 -5.204 -12.093 1.375 1.00 0.00 C ATOM 616 OD1 ASP A 40 -6.298 -12.655 1.160 1.00 0.00 O ATOM 617 OD2 ASP A 40 -4.151 -12.716 1.627 1.00 0.00 O ATOM 0 H ASP A 40 -6.075 -8.229 1.474 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.340 -10.623 3.113 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.751 -10.222 0.490 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.124 -10.259 1.141 1.00 0.00 H new ATOM 622 N GLN A 41 -4.404 -10.423 4.646 1.00 0.00 N ATOM 623 CA GLN A 41 -3.330 -10.251 5.618 1.00 0.00 C ATOM 624 C GLN A 41 -1.964 -10.380 4.952 1.00 0.00 C ATOM 625 O GLN A 41 -1.008 -9.707 5.338 1.00 0.00 O ATOM 626 CB GLN A 41 -3.462 -11.280 6.743 1.00 0.00 C ATOM 627 CG GLN A 41 -4.260 -10.779 7.936 1.00 0.00 C ATOM 628 CD GLN A 41 -3.419 -10.658 9.192 1.00 0.00 C ATOM 629 OE1 GLN A 41 -3.130 -11.652 9.858 1.00 0.00 O ATOM 630 NE2 GLN A 41 -3.022 -9.434 9.523 1.00 0.00 N ATOM 0 H GLN A 41 -5.070 -11.161 4.876 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.414 -9.249 6.039 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.939 -12.178 6.349 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.466 -11.569 7.078 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.691 -9.807 7.697 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -5.091 -11.459 8.124 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.285 -8.638 8.942 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -2.454 -9.290 10.358 1.00 0.00 H new ATOM 639 N GLU A 42 -1.880 -11.239 3.941 1.00 0.00 N ATOM 640 CA GLU A 42 -0.632 -11.441 3.215 1.00 0.00 C ATOM 641 C GLU A 42 -0.280 -10.200 2.404 1.00 0.00 C ATOM 642 O GLU A 42 0.859 -9.730 2.426 1.00 0.00 O ATOM 643 CB GLU A 42 -0.741 -12.656 2.293 1.00 0.00 C ATOM 644 CG GLU A 42 0.575 -13.391 2.096 1.00 0.00 C ATOM 645 CD GLU A 42 0.607 -14.732 2.805 1.00 0.00 C ATOM 646 OE1 GLU A 42 1.648 -15.056 3.414 1.00 0.00 O ATOM 647 OE2 GLU A 42 -0.409 -15.456 2.750 1.00 0.00 O ATOM 0 H GLU A 42 -2.660 -11.805 3.607 1.00 0.00 H new ATOM 0 HA GLU A 42 0.161 -11.621 3.941 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.476 -13.348 2.704 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.116 -12.332 1.322 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.745 -13.544 1.030 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.392 -12.770 2.464 1.00 0.00 H new ATOM 654 N ALA A 43 -1.271 -9.667 1.696 1.00 0.00 N ATOM 655 CA ALA A 43 -1.074 -8.476 0.883 1.00 0.00 C ATOM 656 C ALA A 43 -0.776 -7.272 1.765 1.00 0.00 C ATOM 657 O ALA A 43 0.060 -6.434 1.428 1.00 0.00 O ATOM 658 CB ALA A 43 -2.300 -8.214 0.021 1.00 0.00 C ATOM 0 H ALA A 43 -2.219 -10.043 1.670 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.219 -8.642 0.228 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.137 -7.320 -0.581 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.472 -9.067 -0.635 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.170 -8.067 0.661 1.00 0.00 H new ATOM 664 N ILE A 44 -1.460 -7.199 2.902 1.00 0.00 N ATOM 665 CA ILE A 44 -1.265 -6.105 3.843 1.00 0.00 C ATOM 666 C ILE A 44 0.143 -6.149 4.428 1.00 0.00 C ATOM 667 O ILE A 44 0.813 -5.123 4.542 1.00 0.00 O ATOM 668 CB ILE A 44 -2.299 -6.160 4.987 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.715 -6.013 4.427 1.00 0.00 C ATOM 670 CG2 ILE A 44 -2.020 -5.077 6.019 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.791 -6.526 5.360 1.00 0.00 C ATOM 0 H ILE A 44 -2.155 -7.886 3.193 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.401 -5.172 3.296 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.216 -7.129 5.480 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.904 -4.962 4.211 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.780 -6.550 3.481 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -2.761 -5.134 6.816 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.024 -5.222 6.438 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.075 -4.098 5.543 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.769 -6.390 4.898 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.627 -7.586 5.557 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.753 -5.973 6.298 1.00 0.00 H new ATOM 683 N GLN A 45 0.587 -7.348 4.791 1.00 0.00 N ATOM 684 CA GLN A 45 1.917 -7.531 5.357 1.00 0.00 C ATOM 685 C GLN A 45 2.985 -7.147 4.339 1.00 0.00 C ATOM 686 O GLN A 45 3.947 -6.451 4.665 1.00 0.00 O ATOM 687 CB GLN A 45 2.111 -8.983 5.802 1.00 0.00 C ATOM 688 CG GLN A 45 2.187 -9.151 7.311 1.00 0.00 C ATOM 689 CD GLN A 45 0.821 -9.152 7.968 1.00 0.00 C ATOM 690 OE1 GLN A 45 0.169 -10.191 8.071 1.00 0.00 O ATOM 691 NE2 GLN A 45 0.379 -7.982 8.415 1.00 0.00 N ATOM 0 H GLN A 45 0.044 -8.207 4.703 1.00 0.00 H new ATOM 0 HA GLN A 45 2.014 -6.882 6.227 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.287 -9.585 5.419 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.026 -9.372 5.355 1.00 0.00 H new ATOM 0 HG2 GLN A 45 2.698 -10.085 7.543 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.788 -8.345 7.733 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.953 -7.146 8.309 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.534 -7.920 8.865 1.00 0.00 H new ATOM 700 N ASP A 46 2.805 -7.602 3.104 1.00 0.00 N ATOM 701 CA ASP A 46 3.750 -7.302 2.036 1.00 0.00 C ATOM 702 C ASP A 46 3.711 -5.817 1.685 1.00 0.00 C ATOM 703 O ASP A 46 4.751 -5.184 1.502 1.00 0.00 O ATOM 704 CB ASP A 46 3.435 -8.144 0.796 1.00 0.00 C ATOM 705 CG ASP A 46 4.640 -8.923 0.306 1.00 0.00 C ATOM 706 OD1 ASP A 46 4.709 -9.207 -0.908 1.00 0.00 O ATOM 707 OD2 ASP A 46 5.515 -9.248 1.136 1.00 0.00 O ATOM 0 H ASP A 46 2.014 -8.179 2.818 1.00 0.00 H new ATOM 0 HA ASP A 46 4.752 -7.550 2.385 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.626 -8.838 1.027 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.078 -7.492 -0.001 1.00 0.00 H new ATOM 712 N LEU A 47 2.503 -5.267 1.597 1.00 0.00 N ATOM 713 CA LEU A 47 2.331 -3.857 1.272 1.00 0.00 C ATOM 714 C LEU A 47 2.912 -2.980 2.376 1.00 0.00 C ATOM 715 O LEU A 47 3.512 -1.932 2.110 1.00 0.00 O ATOM 716 CB LEU A 47 0.843 -3.542 1.084 1.00 0.00 C ATOM 717 CG LEU A 47 0.341 -3.577 -0.362 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.725 -2.295 -1.087 1.00 0.00 C ATOM 719 CD2 LEU A 47 0.892 -4.794 -1.093 1.00 0.00 C ATOM 0 H LEU A 47 1.632 -5.776 1.746 1.00 0.00 H new ATOM 0 HA LEU A 47 2.862 -3.646 0.344 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.262 -4.254 1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.644 -2.553 1.496 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.746 -3.653 -0.348 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.361 -2.335 -2.114 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.279 -1.441 -0.577 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.810 -2.190 -1.090 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.523 -4.800 -2.119 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.981 -4.752 -1.099 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.566 -5.702 -0.585 1.00 0.00 H new ATOM 731 N TRP A 48 2.750 -3.424 3.617 1.00 0.00 N ATOM 732 CA TRP A 48 3.272 -2.684 4.752 1.00 0.00 C ATOM 733 C TRP A 48 4.790 -2.759 4.759 1.00 0.00 C ATOM 734 O TRP A 48 5.472 -1.759 4.984 1.00 0.00 O ATOM 735 CB TRP A 48 2.702 -3.225 6.065 1.00 0.00 C ATOM 736 CG TRP A 48 3.192 -2.487 7.275 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.562 -3.032 8.470 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.366 -1.068 7.409 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.957 -2.043 9.339 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.846 -0.830 8.712 1.00 0.00 C ATOM 741 CE3 TRP A 48 3.166 0.026 6.558 1.00 0.00 C ATOM 742 CZ2 TRP A 48 4.127 0.451 9.180 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.446 1.294 7.023 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.923 1.499 8.323 1.00 0.00 C ATOM 0 H TRP A 48 2.264 -4.288 3.859 1.00 0.00 H new ATOM 0 HA TRP A 48 2.967 -1.642 4.659 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.614 -3.170 6.030 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.965 -4.279 6.160 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.547 -4.087 8.700 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.280 -2.189 10.295 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.798 -0.121 5.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.493 0.612 10.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.295 2.143 6.373 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.134 2.504 8.657 1.00 0.00 H new ATOM 755 N GLN A 49 5.313 -3.947 4.478 1.00 0.00 N ATOM 756 CA GLN A 49 6.752 -4.144 4.419 1.00 0.00 C ATOM 757 C GLN A 49 7.330 -3.305 3.287 1.00 0.00 C ATOM 758 O GLN A 49 8.460 -2.822 3.367 1.00 0.00 O ATOM 759 CB GLN A 49 7.084 -5.623 4.207 1.00 0.00 C ATOM 760 CG GLN A 49 7.416 -6.362 5.493 1.00 0.00 C ATOM 761 CD GLN A 49 6.179 -6.858 6.217 1.00 0.00 C ATOM 762 OE1 GLN A 49 5.640 -6.175 7.088 1.00 0.00 O ATOM 763 NE2 GLN A 49 5.723 -8.053 5.859 1.00 0.00 N ATOM 0 H GLN A 49 4.762 -4.784 4.288 1.00 0.00 H new ATOM 0 HA GLN A 49 7.194 -3.829 5.364 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.237 -6.112 3.725 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.929 -5.703 3.523 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.063 -7.209 5.264 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.978 -5.701 6.153 1.00 0.00 H new ATOM 0 HE21 GLN A 49 6.202 -8.585 5.132 1.00 0.00 H new ATOM 0 HE22 GLN A 49 4.894 -8.439 6.311 1.00 0.00 H new ATOM 772 N TRP A 50 6.531 -3.125 2.236 1.00 0.00 N ATOM 773 CA TRP A 50 6.944 -2.331 1.089 1.00 0.00 C ATOM 774 C TRP A 50 7.060 -0.863 1.480 1.00 0.00 C ATOM 775 O TRP A 50 8.029 -0.192 1.126 1.00 0.00 O ATOM 776 CB TRP A 50 5.942 -2.494 -0.057 1.00 0.00 C ATOM 777 CG TRP A 50 6.351 -1.786 -1.312 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.500 -1.977 -2.025 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.613 -0.772 -2.004 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.520 -1.145 -3.118 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.373 -0.396 -3.128 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.382 -0.147 -1.784 1.00 0.00 C ATOM 783 CZ2 TRP A 50 5.942 0.577 -4.026 1.00 0.00 C ATOM 784 CZ3 TRP A 50 3.956 0.818 -2.677 1.00 0.00 C ATOM 785 CH2 TRP A 50 4.734 1.171 -3.786 1.00 0.00 C ATOM 0 H TRP A 50 5.594 -3.520 2.159 1.00 0.00 H new ATOM 0 HA TRP A 50 7.919 -2.683 0.754 1.00 0.00 H new ATOM 0 HB2 TRP A 50 5.817 -3.555 -0.272 1.00 0.00 H new ATOM 0 HB3 TRP A 50 4.971 -2.117 0.264 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.279 -2.679 -1.767 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.268 -1.093 -3.810 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.775 -0.413 -0.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.541 0.853 -4.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.007 1.308 -2.517 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.373 1.928 -4.466 1.00 0.00 H new ATOM 796 N ARG A 51 6.070 -0.368 2.223 1.00 0.00 N ATOM 797 CA ARG A 51 6.083 1.024 2.666 1.00 0.00 C ATOM 798 C ARG A 51 7.182 1.249 3.701 1.00 0.00 C ATOM 799 O ARG A 51 7.797 2.315 3.748 1.00 0.00 O ATOM 800 CB ARG A 51 4.727 1.422 3.259 1.00 0.00 C ATOM 801 CG ARG A 51 4.108 2.636 2.585 1.00 0.00 C ATOM 802 CD ARG A 51 3.623 3.654 3.604 1.00 0.00 C ATOM 803 NE ARG A 51 4.694 4.081 4.501 1.00 0.00 N ATOM 804 CZ ARG A 51 5.701 4.870 4.130 1.00 0.00 C ATOM 805 NH1 ARG A 51 5.777 5.318 2.883 1.00 0.00 N ATOM 806 NH2 ARG A 51 6.633 5.211 5.009 1.00 0.00 N ATOM 0 H ARG A 51 5.258 -0.904 2.528 1.00 0.00 H new ATOM 0 HA ARG A 51 6.282 1.648 1.795 1.00 0.00 H new ATOM 0 HB2 ARG A 51 4.041 0.579 3.175 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.850 1.629 4.322 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.841 3.101 1.926 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.273 2.320 1.960 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.217 4.522 3.085 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.810 3.223 4.189 1.00 0.00 H new ATOM 0 HE ARG A 51 4.669 3.756 5.468 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.062 5.058 2.203 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.550 5.922 2.604 1.00 0.00 H new ATOM 0 HH21 ARG A 51 6.579 4.869 5.968 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.405 5.815 4.726 1.00 0.00 H new ATOM 820 N LYS A 52 7.423 0.236 4.526 1.00 0.00 N ATOM 821 CA LYS A 52 8.448 0.315 5.561 1.00 0.00 C ATOM 822 C LYS A 52 9.837 0.304 4.939 1.00 0.00 C ATOM 823 O LYS A 52 10.775 0.898 5.471 1.00 0.00 O ATOM 824 CB LYS A 52 8.305 -0.850 6.543 1.00 0.00 C ATOM 825 CG LYS A 52 7.234 -0.626 7.599 1.00 0.00 C ATOM 826 CD LYS A 52 7.795 -0.769 9.005 1.00 0.00 C ATOM 827 CE LYS A 52 7.857 -2.226 9.435 1.00 0.00 C ATOM 828 NZ LYS A 52 8.030 -2.363 10.907 1.00 0.00 N ATOM 0 H LYS A 52 6.921 -0.652 4.498 1.00 0.00 H new ATOM 0 HA LYS A 52 8.315 1.251 6.103 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.071 -1.757 5.986 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.262 -1.018 7.037 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.805 0.369 7.477 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.425 -1.342 7.455 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.794 -0.334 9.045 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.175 -0.208 9.704 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.943 -2.734 9.128 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.684 -2.720 8.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.068 -3.371 11.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.915 -1.900 11.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.228 -1.914 11.394 1.00 0.00 H new ATOM 842 N SER A 53 9.955 -0.366 3.799 1.00 0.00 N ATOM 843 CA SER A 53 11.221 -0.447 3.087 1.00 0.00 C ATOM 844 C SER A 53 11.293 0.622 2.001 1.00 0.00 C ATOM 845 O SER A 53 12.367 0.920 1.480 1.00 0.00 O ATOM 846 CB SER A 53 11.396 -1.835 2.468 1.00 0.00 C ATOM 847 OG SER A 53 12.068 -2.709 3.358 1.00 0.00 O ATOM 0 H SER A 53 9.186 -0.862 3.348 1.00 0.00 H new ATOM 0 HA SER A 53 12.027 -0.275 3.800 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.420 -2.249 2.214 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.959 -1.754 1.538 1.00 0.00 H new ATOM 0 HG SER A 53 12.166 -3.590 2.940 1.00 0.00 H new ATOM 853 N LEU A 54 10.139 1.198 1.665 1.00 0.00 N ATOM 854 CA LEU A 54 10.076 2.236 0.643 1.00 0.00 C ATOM 855 C LEU A 54 9.875 3.610 1.274 1.00 0.00 C ATOM 856 O LEU A 54 8.821 3.820 1.910 1.00 0.00 O ATOM 857 CB LEU A 54 8.942 1.944 -0.342 1.00 0.00 C ATOM 858 CG LEU A 54 8.842 2.919 -1.520 1.00 0.00 C ATOM 859 CD1 LEU A 54 8.605 2.167 -2.821 1.00 0.00 C ATOM 860 CD2 LEU A 54 7.734 3.934 -1.280 1.00 0.00 C ATOM 861 OXT LEU A 54 10.774 4.464 1.127 1.00 0.00 O ATOM 0 H LEU A 54 9.240 0.963 2.085 1.00 0.00 H new ATOM 0 HA LEU A 54 11.024 2.238 0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.072 0.935 -0.734 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.997 1.955 0.201 1.00 0.00 H new ATOM 0 HG LEU A 54 9.788 3.455 -1.602 1.00 0.00 H new ATOM 0 HD11 LEU A 54 8.537 2.878 -3.645 1.00 0.00 H new ATOM 0 HD12 LEU A 54 9.433 1.481 -3.001 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.675 1.603 -2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.678 4.618 -2.127 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.782 3.414 -1.169 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.947 4.498 -0.372 1.00 0.00 H new