USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 381 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 54 SER OG : rot -179:sc= -3.06! USER MOD Set 1.2: A 77 LYS NZ :NH3+ 170:sc= -0.549! (180deg=-0.83) USER MOD Set 2.1: A 48 GLN :FLIP amide:sc= -0.762 F(o=-9.9!,f=-3) USER MOD Set 2.2: A 52 ASN :FLIP amide:sc= -2.19 X(o=-3.1,f=-3) USER MOD Single : A 23 THR OG1 : rot 17:sc= 0.797 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -53:sc= 1.04 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -1.41 K(o=-1.4,f=-5.8!) USER MOD Single : A 39 MET CE :methyl 151:sc= -0.262 (180deg=-0.473) USER MOD Single : A 42 LYS NZ :NH3+ 167:sc= -0.117 (180deg=-0.466) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 141:sc= -2.73! (180deg=-4.53!) USER MOD Single : A 60 LYS NZ :NH3+ -117:sc= -2.4! (180deg=-3.52!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -2.85 X(o=-2.9,f=-2.4) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 35:sc= -0.907! USER MOD Single : A 78 HIS : no HE2:sc= -9.51! C(o=-9.5!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 23 -2.482 9.547 12.851 1.00 12.87 N ATOM 2 CA THR A 23 -3.914 9.812 12.862 1.00 12.40 C ATOM 3 C THR A 23 -4.551 9.343 11.564 1.00 11.26 C ATOM 4 O THR A 23 -5.730 8.980 11.528 1.00 10.91 O ATOM 5 CB THR A 23 -4.196 11.309 13.048 1.00 13.02 C ATOM 6 OG1 THR A 23 -2.971 11.987 13.361 1.00 14.04 O ATOM 7 CG2 THR A 23 -5.208 11.536 14.156 1.00 13.11 C ATOM 0 HA THR A 23 -4.344 9.263 13.700 1.00 12.40 H new ATOM 0 HB THR A 23 -4.611 11.705 12.121 1.00 13.02 H new ATOM 0 HG1 THR A 23 -2.211 11.415 13.125 1.00 14.04 H new ATOM 0 HG21 THR A 23 -5.391 12.605 14.268 1.00 13.11 H new ATOM 0 HG22 THR A 23 -6.142 11.032 13.905 1.00 13.11 H new ATOM 0 HG23 THR A 23 -4.819 11.134 15.092 1.00 13.11 H new ATOM 13 N SER A 24 -3.756 9.340 10.508 1.00 10.84 N ATOM 14 CA SER A 24 -4.233 8.923 9.206 1.00 9.88 C ATOM 15 C SER A 24 -4.586 7.448 9.212 1.00 8.88 C ATOM 16 O SER A 24 -3.753 6.601 9.533 1.00 8.94 O ATOM 17 CB SER A 24 -3.174 9.212 8.150 1.00 10.08 C ATOM 18 OG SER A 24 -2.677 10.527 8.300 1.00 11.21 O ATOM 0 H SER A 24 -2.776 9.623 10.529 1.00 10.84 H new ATOM 0 HA SER A 24 -5.135 9.487 8.967 1.00 9.88 H new ATOM 0 HB2 SER A 24 -2.358 8.495 8.238 1.00 10.08 H new ATOM 0 HB3 SER A 24 -3.600 9.088 7.154 1.00 10.08 H new ATOM 0 HG SER A 24 -1.996 10.699 7.617 1.00 11.21 H new ATOM 24 N SER A 25 -5.829 7.154 8.871 1.00 8.15 N ATOM 25 CA SER A 25 -6.320 5.786 8.829 1.00 7.30 C ATOM 26 C SER A 25 -5.746 5.037 7.624 1.00 6.57 C ATOM 27 O SER A 25 -6.426 4.229 6.991 1.00 5.75 O ATOM 28 CB SER A 25 -7.847 5.800 8.772 1.00 6.88 C ATOM 29 OG SER A 25 -8.391 6.454 9.910 1.00 7.76 O ATOM 0 H SER A 25 -6.525 7.854 8.616 1.00 8.15 H new ATOM 0 HA SER A 25 -5.996 5.265 9.730 1.00 7.30 H new ATOM 0 HB2 SER A 25 -8.176 6.306 7.865 1.00 6.88 H new ATOM 0 HB3 SER A 25 -8.222 4.778 8.721 1.00 6.88 H new ATOM 0 HG SER A 25 -9.369 6.453 9.852 1.00 7.76 H new ATOM 35 N LEU A 26 -4.482 5.293 7.340 1.00 7.14 N ATOM 36 CA LEU A 26 -3.800 4.686 6.209 1.00 6.89 C ATOM 37 C LEU A 26 -3.902 3.167 6.242 1.00 6.55 C ATOM 38 O LEU A 26 -3.942 2.512 5.200 1.00 6.21 O ATOM 39 CB LEU A 26 -2.334 5.111 6.204 1.00 8.07 C ATOM 40 CG LEU A 26 -2.104 6.608 6.394 1.00 8.57 C ATOM 41 CD1 LEU A 26 -0.625 6.936 6.322 1.00 8.82 C ATOM 42 CD2 LEU A 26 -2.873 7.396 5.347 1.00 8.94 C ATOM 0 H LEU A 26 -3.899 5.927 7.886 1.00 7.14 H new ATOM 0 HA LEU A 26 -4.286 5.031 5.297 1.00 6.89 H new ATOM 0 HB2 LEU A 26 -1.811 4.573 6.995 1.00 8.07 H new ATOM 0 HB3 LEU A 26 -1.884 4.805 5.260 1.00 8.07 H new ATOM 0 HG LEU A 26 -2.469 6.890 7.382 1.00 8.57 H new ATOM 0 HD11 LEU A 26 -0.483 8.008 6.460 1.00 8.82 H new ATOM 0 HD12 LEU A 26 -0.094 6.396 7.106 1.00 8.82 H new ATOM 0 HD13 LEU A 26 -0.234 6.640 5.349 1.00 8.82 H new ATOM 0 HD21 LEU A 26 -2.700 8.462 5.494 1.00 8.94 H new ATOM 0 HD22 LEU A 26 -2.533 7.107 4.352 1.00 8.94 H new ATOM 0 HD23 LEU A 26 -3.938 7.185 5.442 1.00 8.94 H new ATOM 50 N GLU A 27 -3.940 2.616 7.437 1.00 6.94 N ATOM 51 CA GLU A 27 -4.023 1.175 7.615 1.00 7.02 C ATOM 52 C GLU A 27 -5.457 0.689 7.502 1.00 6.28 C ATOM 53 O GLU A 27 -5.709 -0.501 7.302 1.00 6.42 O ATOM 54 CB GLU A 27 -3.466 0.803 8.979 1.00 8.04 C ATOM 55 CG GLU A 27 -4.225 1.449 10.123 1.00 8.35 C ATOM 56 CD GLU A 27 -3.386 1.575 11.371 1.00 9.32 C ATOM 57 OE1 GLU A 27 -2.679 2.596 11.519 1.00 9.75 O ATOM 58 OE2 GLU A 27 -3.443 0.661 12.224 1.00 9.81 O ATOM 0 H GLU A 27 -3.915 3.146 8.308 1.00 6.94 H new ATOM 0 HA GLU A 27 -3.439 0.697 6.829 1.00 7.02 H new ATOM 0 HB2 GLU A 27 -3.497 -0.280 9.095 1.00 8.04 H new ATOM 0 HB3 GLU A 27 -2.418 1.100 9.031 1.00 8.04 H new ATOM 0 HG2 GLU A 27 -4.566 2.438 9.817 1.00 8.35 H new ATOM 0 HG3 GLU A 27 -5.114 0.859 10.344 1.00 8.35 H new ATOM 65 N THR A 28 -6.387 1.613 7.613 1.00 5.77 N ATOM 66 CA THR A 28 -7.793 1.284 7.547 1.00 5.34 C ATOM 67 C THR A 28 -8.495 2.278 6.643 1.00 4.42 C ATOM 68 O THR A 28 -9.640 2.670 6.874 1.00 4.45 O ATOM 69 CB THR A 28 -8.426 1.274 8.954 1.00 6.15 C ATOM 70 OG1 THR A 28 -9.834 1.021 8.872 1.00 6.89 O ATOM 71 CG2 THR A 28 -8.182 2.591 9.669 1.00 6.42 C ATOM 0 H THR A 28 -6.192 2.605 7.750 1.00 5.77 H new ATOM 0 HA THR A 28 -7.907 0.282 7.134 1.00 5.34 H new ATOM 0 HB THR A 28 -7.954 0.475 9.525 1.00 6.15 H new ATOM 0 HG1 THR A 28 -10.245 1.658 8.251 1.00 6.89 H new ATOM 0 HG21 THR A 28 -8.638 2.558 10.658 1.00 6.42 H new ATOM 0 HG22 THR A 28 -7.109 2.757 9.769 1.00 6.42 H new ATOM 0 HG23 THR A 28 -8.623 3.405 9.093 1.00 6.42 H new ATOM 77 N ILE A 29 -7.779 2.662 5.601 1.00 4.01 N ATOM 78 CA ILE A 29 -8.271 3.616 4.616 1.00 3.56 C ATOM 79 C ILE A 29 -9.662 3.222 4.145 1.00 3.24 C ATOM 80 O ILE A 29 -10.102 2.092 4.363 1.00 3.39 O ATOM 81 CB ILE A 29 -7.353 3.648 3.372 1.00 3.83 C ATOM 82 CG1 ILE A 29 -5.888 3.470 3.761 1.00 4.31 C ATOM 83 CG2 ILE A 29 -7.542 4.936 2.589 1.00 4.34 C ATOM 84 CD1 ILE A 29 -4.950 3.461 2.577 1.00 5.20 C ATOM 0 H ILE A 29 -6.836 2.321 5.411 1.00 4.01 H new ATOM 0 HA ILE A 29 -8.289 4.594 5.096 1.00 3.56 H new ATOM 0 HB ILE A 29 -7.637 2.812 2.732 1.00 3.83 H new ATOM 0 HG12 ILE A 29 -5.599 4.274 4.438 1.00 4.31 H new ATOM 0 HG13 ILE A 29 -5.777 2.535 4.311 1.00 4.31 H new ATOM 0 HG21 ILE A 29 -6.885 4.933 1.719 1.00 4.34 H new ATOM 0 HG22 ILE A 29 -8.578 5.013 2.260 1.00 4.34 H new ATOM 0 HG23 ILE A 29 -7.299 5.787 3.225 1.00 4.34 H new ATOM 0 HD11 ILE A 29 -3.925 3.331 2.925 1.00 5.20 H new ATOM 0 HD12 ILE A 29 -5.214 2.640 1.910 1.00 5.20 H new ATOM 0 HD13 ILE A 29 -5.033 4.406 2.040 1.00 5.20 H new ATOM 91 N GLU A 30 -10.340 4.140 3.472 1.00 3.49 N ATOM 92 CA GLU A 30 -11.677 3.872 2.951 1.00 3.95 C ATOM 93 C GLU A 30 -11.669 2.677 2.008 1.00 4.11 C ATOM 94 O GLU A 30 -12.652 2.396 1.321 1.00 4.90 O ATOM 95 CB GLU A 30 -12.232 5.103 2.230 1.00 4.63 C ATOM 96 CG GLU A 30 -11.164 5.914 1.512 1.00 4.77 C ATOM 97 CD GLU A 30 -10.493 6.925 2.419 1.00 5.42 C ATOM 98 OE1 GLU A 30 -10.521 6.740 3.654 1.00 5.89 O ATOM 99 OE2 GLU A 30 -9.931 7.912 1.900 1.00 5.77 O ATOM 0 H GLU A 30 -9.989 5.077 3.273 1.00 3.49 H new ATOM 0 HA GLU A 30 -12.322 3.638 3.798 1.00 3.95 H new ATOM 0 HB2 GLU A 30 -12.983 4.784 1.507 1.00 4.63 H new ATOM 0 HB3 GLU A 30 -12.738 5.742 2.954 1.00 4.63 H new ATOM 0 HG2 GLU A 30 -10.411 5.238 1.107 1.00 4.77 H new ATOM 0 HG3 GLU A 30 -11.614 6.433 0.666 1.00 4.77 H new ATOM 106 N GLY A 31 -10.549 1.990 1.978 1.00 3.73 N ATOM 107 CA GLY A 31 -10.395 0.820 1.148 1.00 4.17 C ATOM 108 C GLY A 31 -9.158 0.054 1.522 1.00 3.45 C ATOM 109 O GLY A 31 -8.452 -0.475 0.665 1.00 3.82 O ATOM 0 H GLY A 31 -9.723 2.227 2.527 1.00 3.73 H new ATOM 0 HA2 GLY A 31 -11.270 0.178 1.252 1.00 4.17 H new ATOM 0 HA3 GLY A 31 -10.340 1.117 0.101 1.00 4.17 H new ATOM 113 N VAL A 32 -8.883 0.024 2.806 1.00 2.72 N ATOM 114 CA VAL A 32 -7.748 -0.671 3.320 1.00 2.24 C ATOM 115 C VAL A 32 -7.982 -1.078 4.752 1.00 2.14 C ATOM 116 O VAL A 32 -8.776 -0.472 5.471 1.00 2.77 O ATOM 117 CB VAL A 32 -6.497 0.196 3.230 1.00 2.31 C ATOM 118 CG1 VAL A 32 -5.673 0.101 4.497 1.00 2.61 C ATOM 119 CG2 VAL A 32 -5.698 -0.192 2.009 1.00 2.78 C ATOM 0 H VAL A 32 -9.449 0.486 3.518 1.00 2.72 H new ATOM 0 HA VAL A 32 -7.600 -1.566 2.715 1.00 2.24 H new ATOM 0 HB VAL A 32 -6.794 1.240 3.128 1.00 2.31 H new ATOM 0 HG11 VAL A 32 -4.788 0.730 4.403 1.00 2.61 H new ATOM 0 HG12 VAL A 32 -6.269 0.438 5.345 1.00 2.61 H new ATOM 0 HG13 VAL A 32 -5.368 -0.933 4.656 1.00 2.61 H new ATOM 0 HG21 VAL A 32 -4.804 0.429 1.947 1.00 2.78 H new ATOM 0 HG22 VAL A 32 -5.407 -1.240 2.082 1.00 2.78 H new ATOM 0 HG23 VAL A 32 -6.305 -0.045 1.115 1.00 2.78 H new ATOM 125 N GLY A 33 -7.279 -2.105 5.141 1.00 1.69 N ATOM 126 CA GLY A 33 -7.390 -2.636 6.484 1.00 1.86 C ATOM 127 C GLY A 33 -7.598 -4.134 6.485 1.00 1.69 C ATOM 128 O GLY A 33 -7.055 -4.844 7.334 1.00 1.88 O ATOM 0 H GLY A 33 -6.615 -2.600 4.545 1.00 1.69 H new ATOM 0 HA2 GLY A 33 -6.487 -2.395 7.045 1.00 1.86 H new ATOM 0 HA3 GLY A 33 -8.222 -2.154 6.997 1.00 1.86 H new ATOM 132 N PRO A 34 -8.365 -4.651 5.522 1.00 1.60 N ATOM 133 CA PRO A 34 -8.650 -6.079 5.425 1.00 1.62 C ATOM 134 C PRO A 34 -7.498 -6.870 4.824 1.00 1.33 C ATOM 135 O PRO A 34 -7.157 -7.954 5.302 1.00 1.51 O ATOM 136 CB PRO A 34 -9.860 -6.127 4.498 1.00 1.79 C ATOM 137 CG PRO A 34 -9.711 -4.935 3.623 1.00 1.90 C ATOM 138 CD PRO A 34 -9.013 -3.886 4.445 1.00 1.84 C ATOM 0 HA PRO A 34 -8.817 -6.526 6.405 1.00 1.62 H new ATOM 0 HB2 PRO A 34 -9.876 -7.047 3.914 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -10.792 -6.091 5.061 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -9.132 -5.178 2.732 1.00 1.90 H new ATOM 0 HG3 PRO A 34 -10.684 -4.579 3.284 1.00 1.90 H new ATOM 0 HD2 PRO A 34 -8.283 -3.335 3.852 1.00 1.84 H new ATOM 0 HD3 PRO A 34 -9.718 -3.156 4.842 1.00 1.84 H new ATOM 146 N LYS A 35 -6.897 -6.326 3.773 1.00 1.11 N ATOM 147 CA LYS A 35 -5.803 -7.005 3.098 1.00 0.99 C ATOM 148 C LYS A 35 -5.197 -6.144 2.002 1.00 0.77 C ATOM 149 O LYS A 35 -4.076 -6.379 1.560 1.00 0.72 O ATOM 150 CB LYS A 35 -6.308 -8.298 2.481 1.00 1.27 C ATOM 151 CG LYS A 35 -7.586 -8.126 1.683 1.00 1.65 C ATOM 152 CD LYS A 35 -8.338 -9.437 1.557 1.00 2.10 C ATOM 153 CE LYS A 35 -7.499 -10.503 0.870 1.00 2.80 C ATOM 154 NZ LYS A 35 -8.105 -11.853 0.996 1.00 3.09 N ATOM 0 H LYS A 35 -7.148 -5.422 3.373 1.00 1.11 H new ATOM 0 HA LYS A 35 -5.033 -7.210 3.842 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -5.535 -8.708 1.831 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -6.478 -9.027 3.273 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -8.222 -7.385 2.166 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -7.349 -7.744 0.690 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -8.630 -9.786 2.548 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -9.256 -9.277 0.992 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -7.387 -10.253 -0.185 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -6.499 -10.512 1.303 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -7.502 -12.550 0.514 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -8.189 -12.104 2.002 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -9.049 -11.852 0.560 1.00 3.09 H new ATOM 168 N ARG A 36 -5.937 -5.142 1.580 1.00 0.85 N ATOM 169 CA ARG A 36 -5.470 -4.256 0.530 1.00 0.99 C ATOM 170 C ARG A 36 -4.012 -3.911 0.761 1.00 0.92 C ATOM 171 O ARG A 36 -3.205 -3.913 -0.163 1.00 0.97 O ATOM 172 CB ARG A 36 -6.292 -2.977 0.504 1.00 1.30 C ATOM 173 CG ARG A 36 -6.614 -2.497 -0.890 1.00 2.08 C ATOM 174 CD ARG A 36 -6.137 -1.079 -1.098 1.00 1.96 C ATOM 175 NE ARG A 36 -6.361 -0.615 -2.463 1.00 2.69 N ATOM 176 CZ ARG A 36 -7.397 0.144 -2.821 1.00 3.46 C ATOM 177 NH1 ARG A 36 -8.321 0.463 -1.927 1.00 3.76 N ATOM 178 NH2 ARG A 36 -7.527 0.555 -4.071 1.00 4.32 N ATOM 0 H ARG A 36 -6.863 -4.919 1.945 1.00 0.85 H new ATOM 0 HA ARG A 36 -5.581 -4.766 -0.427 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -7.223 -3.141 1.047 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -5.748 -2.194 1.033 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -6.144 -3.154 -1.622 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -7.690 -2.551 -1.058 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -6.654 -0.418 -0.402 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -5.074 -1.018 -0.865 1.00 1.96 H new ATOM 0 HE ARG A 36 -5.689 -0.886 -3.181 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -8.239 0.128 -0.967 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -9.114 1.044 -2.199 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -6.832 0.292 -4.769 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -8.322 1.135 -4.337 1.00 4.32 H new ATOM 190 N ARG A 37 -3.675 -3.610 1.999 1.00 0.98 N ATOM 191 CA ARG A 37 -2.305 -3.296 2.334 1.00 1.15 C ATOM 192 C ARG A 37 -1.444 -4.519 2.079 1.00 0.98 C ATOM 193 O ARG A 37 -0.398 -4.446 1.434 1.00 1.10 O ATOM 194 CB ARG A 37 -2.202 -2.855 3.791 1.00 1.43 C ATOM 195 CG ARG A 37 -2.855 -1.512 4.042 1.00 1.65 C ATOM 196 CD ARG A 37 -2.234 -0.440 3.166 1.00 2.38 C ATOM 197 NE ARG A 37 -2.414 0.906 3.701 1.00 2.87 N ATOM 198 CZ ARG A 37 -1.413 1.641 4.173 1.00 3.44 C ATOM 199 NH1 ARG A 37 -0.207 1.113 4.320 1.00 3.74 N ATOM 200 NH2 ARG A 37 -1.623 2.900 4.516 1.00 4.10 N ATOM 0 H ARG A 37 -4.327 -3.577 2.783 1.00 0.98 H new ATOM 0 HA ARG A 37 -1.954 -2.473 1.712 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -2.669 -3.606 4.428 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -1.152 -2.803 4.077 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -3.924 -1.579 3.840 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -2.745 -1.239 5.092 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -1.169 -0.642 3.054 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -2.674 -0.492 2.170 1.00 2.38 H new ATOM 0 HE ARG A 37 -3.354 1.302 3.713 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -0.043 0.138 4.070 1.00 3.74 H new ATOM 0 HH12 ARG A 37 0.558 1.682 4.683 1.00 3.74 H new ATOM 0 HH21 ARG A 37 -2.553 3.307 4.418 1.00 4.10 H new ATOM 0 HH22 ARG A 37 -0.855 3.465 4.878 1.00 4.10 H new ATOM 212 N GLN A 38 -1.907 -5.646 2.580 1.00 0.83 N ATOM 213 CA GLN A 38 -1.212 -6.896 2.400 1.00 0.84 C ATOM 214 C GLN A 38 -0.965 -7.128 0.927 1.00 0.68 C ATOM 215 O GLN A 38 0.047 -7.711 0.547 1.00 0.73 O ATOM 216 CB GLN A 38 -2.029 -8.043 2.979 1.00 0.91 C ATOM 217 CG GLN A 38 -1.322 -8.750 4.117 1.00 1.48 C ATOM 218 CD GLN A 38 -2.115 -9.920 4.655 1.00 1.79 C ATOM 219 OE1 GLN A 38 -2.889 -10.543 3.929 1.00 2.13 O ATOM 220 NE2 GLN A 38 -1.922 -10.239 5.923 1.00 2.29 N ATOM 0 H GLN A 38 -2.770 -5.717 3.119 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.257 -6.852 2.924 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -2.985 -7.659 3.334 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -2.247 -8.762 2.190 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -0.349 -9.102 3.773 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -1.137 -8.040 4.923 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -1.271 -9.697 6.492 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -2.424 -11.027 6.333 1.00 2.29 H new ATOM 228 N MET A 39 -1.887 -6.660 0.095 1.00 0.59 N ATOM 229 CA MET A 39 -1.746 -6.827 -1.334 1.00 0.57 C ATOM 230 C MET A 39 -0.309 -6.546 -1.703 1.00 0.45 C ATOM 231 O MET A 39 0.343 -7.342 -2.377 1.00 0.46 O ATOM 232 CB MET A 39 -2.687 -5.897 -2.091 1.00 0.72 C ATOM 233 CG MET A 39 -4.154 -6.235 -1.893 1.00 0.86 C ATOM 234 SD MET A 39 -5.266 -5.076 -2.711 1.00 1.35 S ATOM 235 CE MET A 39 -6.845 -5.868 -2.421 1.00 2.17 C ATOM 0 H MET A 39 -2.731 -6.167 0.388 1.00 0.59 H new ATOM 0 HA MET A 39 -2.011 -7.847 -1.611 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.511 -4.871 -1.767 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.452 -5.940 -3.154 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.343 -7.239 -2.272 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.376 -6.250 -0.826 1.00 0.86 H new ATOM 0 HE1 MET A 39 -7.629 -5.112 -2.379 1.00 2.17 H new ATOM 0 HE2 MET A 39 -7.057 -6.565 -3.232 1.00 2.17 H new ATOM 0 HE3 MET A 39 -6.812 -6.410 -1.476 1.00 2.17 H new ATOM 245 N LEU A 40 0.196 -5.418 -1.233 1.00 0.43 N ATOM 246 CA LEU A 40 1.563 -5.053 -1.494 1.00 0.39 C ATOM 247 C LEU A 40 2.462 -6.248 -1.259 1.00 0.32 C ATOM 248 O LEU A 40 3.302 -6.582 -2.093 1.00 0.33 O ATOM 249 CB LEU A 40 1.957 -3.889 -0.599 1.00 0.51 C ATOM 250 CG LEU A 40 1.359 -2.562 -1.036 1.00 0.73 C ATOM 251 CD1 LEU A 40 1.784 -2.254 -2.456 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.159 -2.589 -0.939 1.00 0.91 C ATOM 0 H LEU A 40 -0.325 -4.745 -0.671 1.00 0.43 H new ATOM 0 HA LEU A 40 1.672 -4.742 -2.533 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.641 -4.103 0.422 1.00 0.51 H new ATOM 0 HB3 LEU A 40 3.043 -3.802 -0.585 1.00 0.51 H new ATOM 0 HG LEU A 40 1.726 -1.781 -0.370 1.00 0.73 H new ATOM 0 HD11 LEU A 40 1.353 -1.302 -2.766 1.00 1.45 H new ATOM 0 HD12 LEU A 40 2.871 -2.194 -2.505 1.00 1.45 H new ATOM 0 HD13 LEU A 40 1.434 -3.044 -3.120 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.561 -1.627 -1.257 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -0.551 -3.377 -1.582 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -0.454 -2.782 0.092 1.00 0.91 H new ATOM 260 N LEU A 41 2.267 -6.919 -0.138 1.00 0.34 N ATOM 261 CA LEU A 41 3.071 -8.084 0.175 1.00 0.37 C ATOM 262 C LEU A 41 2.644 -9.251 -0.680 1.00 0.36 C ATOM 263 O LEU A 41 3.424 -10.146 -0.975 1.00 0.45 O ATOM 264 CB LEU A 41 3.007 -8.421 1.651 1.00 0.46 C ATOM 265 CG LEU A 41 4.022 -7.645 2.470 1.00 0.61 C ATOM 266 CD1 LEU A 41 3.580 -6.223 2.652 1.00 0.99 C ATOM 267 CD2 LEU A 41 4.296 -8.328 3.785 1.00 0.91 C ATOM 0 H LEU A 41 1.566 -6.680 0.564 1.00 0.34 H new ATOM 0 HA LEU A 41 4.113 -7.856 -0.051 1.00 0.37 H new ATOM 0 HB2 LEU A 41 2.005 -8.210 2.025 1.00 0.46 H new ATOM 0 HB3 LEU A 41 3.178 -9.489 1.784 1.00 0.46 H new ATOM 0 HG LEU A 41 4.964 -7.625 1.922 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.322 -5.684 3.242 1.00 0.99 H new ATOM 0 HD12 LEU A 41 3.476 -5.747 1.677 1.00 0.99 H new ATOM 0 HD13 LEU A 41 2.621 -6.204 3.170 1.00 0.99 H new ATOM 0 HD21 LEU A 41 5.027 -7.749 4.350 1.00 0.91 H new ATOM 0 HD22 LEU A 41 3.371 -8.401 4.357 1.00 0.91 H new ATOM 0 HD23 LEU A 41 4.689 -9.328 3.601 1.00 0.91 H new ATOM 275 N LYS A 42 1.401 -9.253 -1.076 1.00 0.40 N ATOM 276 CA LYS A 42 0.941 -10.285 -1.968 1.00 0.48 C ATOM 277 C LYS A 42 1.630 -10.042 -3.294 1.00 0.46 C ATOM 278 O LYS A 42 1.768 -10.932 -4.131 1.00 0.55 O ATOM 279 CB LYS A 42 -0.576 -10.258 -2.105 1.00 0.59 C ATOM 280 CG LYS A 42 -1.272 -10.977 -0.965 1.00 0.75 C ATOM 281 CD LYS A 42 -0.799 -10.476 0.388 1.00 0.98 C ATOM 282 CE LYS A 42 -1.506 -11.198 1.527 1.00 1.27 C ATOM 283 NZ LYS A 42 -1.526 -12.674 1.338 1.00 1.83 N ATOM 0 H LYS A 42 0.698 -8.566 -0.802 1.00 0.40 H new ATOM 0 HA LYS A 42 1.186 -11.276 -1.585 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.917 -9.223 -2.140 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.861 -10.720 -3.050 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -2.349 -10.835 -1.049 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -1.085 -12.048 -1.042 1.00 0.75 H new ATOM 0 HD2 LYS A 42 0.278 -10.622 0.476 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.983 -9.404 0.465 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -1.008 -10.962 2.468 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -2.529 -10.831 1.607 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -1.814 -13.134 2.225 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -2.202 -12.919 0.586 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 -0.576 -13.003 1.070 1.00 1.83 H new ATOM 297 N TYR A 43 2.094 -8.806 -3.432 1.00 0.40 N ATOM 298 CA TYR A 43 2.803 -8.346 -4.612 1.00 0.42 C ATOM 299 C TYR A 43 4.314 -8.505 -4.428 1.00 0.42 C ATOM 300 O TYR A 43 5.035 -8.839 -5.372 1.00 0.55 O ATOM 301 CB TYR A 43 2.459 -6.874 -4.870 1.00 0.45 C ATOM 302 CG TYR A 43 1.335 -6.672 -5.859 1.00 0.54 C ATOM 303 CD1 TYR A 43 0.033 -7.039 -5.548 1.00 0.71 C ATOM 304 CD2 TYR A 43 1.580 -6.107 -7.103 1.00 0.77 C ATOM 305 CE1 TYR A 43 -0.994 -6.856 -6.456 1.00 0.86 C ATOM 306 CE2 TYR A 43 0.561 -5.923 -8.014 1.00 0.96 C ATOM 307 CZ TYR A 43 -0.724 -6.295 -7.686 1.00 0.93 C ATOM 308 OH TYR A 43 -1.741 -6.114 -8.600 1.00 1.17 O ATOM 0 H TYR A 43 1.985 -8.088 -2.716 1.00 0.40 H new ATOM 0 HA TYR A 43 2.496 -8.948 -5.467 1.00 0.42 H new ATOM 0 HB2 TYR A 43 2.187 -6.404 -3.925 1.00 0.45 H new ATOM 0 HB3 TYR A 43 3.349 -6.362 -5.237 1.00 0.45 H new ATOM 0 HD1 TYR A 43 -0.181 -7.474 -4.583 1.00 0.71 H new ATOM 0 HD2 TYR A 43 2.585 -5.807 -7.362 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -2.002 -7.151 -6.203 1.00 0.86 H new ATOM 0 HE2 TYR A 43 0.770 -5.489 -8.981 1.00 0.96 H new ATOM 0 HH TYR A 43 -1.380 -5.706 -9.415 1.00 1.17 H new ATOM 318 N MET A 44 4.790 -8.266 -3.209 1.00 0.34 N ATOM 319 CA MET A 44 6.215 -8.379 -2.904 1.00 0.40 C ATOM 320 C MET A 44 6.510 -9.585 -2.027 1.00 0.39 C ATOM 321 O MET A 44 7.516 -10.275 -2.211 1.00 0.52 O ATOM 322 CB MET A 44 6.713 -7.116 -2.200 1.00 0.42 C ATOM 323 CG MET A 44 6.011 -6.823 -0.876 1.00 0.44 C ATOM 324 SD MET A 44 6.514 -5.247 -0.171 1.00 0.96 S ATOM 325 CE MET A 44 6.313 -4.172 -1.592 1.00 1.37 C ATOM 0 H MET A 44 4.210 -7.993 -2.415 1.00 0.34 H new ATOM 0 HA MET A 44 6.736 -8.505 -3.853 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.783 -7.212 -2.018 1.00 0.42 H new ATOM 0 HB3 MET A 44 6.578 -6.264 -2.867 1.00 0.42 H new ATOM 0 HG2 MET A 44 4.932 -6.821 -1.032 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.229 -7.622 -0.167 1.00 0.44 H new ATOM 0 HE1 MET A 44 5.905 -3.214 -1.269 1.00 1.37 H new ATOM 0 HE2 MET A 44 7.281 -4.012 -2.067 1.00 1.37 H new ATOM 0 HE3 MET A 44 5.631 -4.635 -2.305 1.00 1.37 H new ATOM 335 N GLY A 45 5.633 -9.830 -1.072 1.00 0.32 N ATOM 336 CA GLY A 45 5.816 -10.942 -0.170 1.00 0.40 C ATOM 337 C GLY A 45 6.725 -10.576 0.973 1.00 0.37 C ATOM 338 O GLY A 45 7.481 -11.412 1.471 1.00 0.51 O ATOM 0 H GLY A 45 4.793 -9.276 -0.904 1.00 0.32 H new ATOM 0 HA2 GLY A 45 4.849 -11.260 0.219 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.235 -11.789 -0.714 1.00 0.40 H new ATOM 342 N GLY A 46 6.650 -9.327 1.408 1.00 0.32 N ATOM 343 CA GLY A 46 7.505 -8.892 2.486 1.00 0.40 C ATOM 344 C GLY A 46 7.367 -7.418 2.781 1.00 0.32 C ATOM 345 O GLY A 46 7.820 -6.574 2.007 1.00 0.30 O ATOM 0 H GLY A 46 6.019 -8.616 1.037 1.00 0.32 H new ATOM 0 HA2 GLY A 46 7.268 -9.462 3.385 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.542 -9.112 2.233 1.00 0.40 H new ATOM 349 N LEU A 47 6.740 -7.108 3.903 1.00 0.33 N ATOM 350 CA LEU A 47 6.537 -5.730 4.305 1.00 0.32 C ATOM 351 C LEU A 47 7.798 -4.924 4.058 1.00 0.29 C ATOM 352 O LEU A 47 7.742 -3.790 3.594 1.00 0.30 O ATOM 353 CB LEU A 47 6.147 -5.658 5.780 1.00 0.43 C ATOM 354 CG LEU A 47 4.834 -4.936 6.075 1.00 0.67 C ATOM 355 CD1 LEU A 47 4.662 -4.757 7.574 1.00 1.30 C ATOM 356 CD2 LEU A 47 4.794 -3.589 5.373 1.00 1.21 C ATOM 0 H LEU A 47 6.362 -7.797 4.553 1.00 0.33 H new ATOM 0 HA LEU A 47 5.727 -5.309 3.710 1.00 0.32 H new ATOM 0 HB2 LEU A 47 6.080 -6.673 6.171 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.947 -5.159 6.326 1.00 0.43 H new ATOM 0 HG LEU A 47 4.012 -5.543 5.697 1.00 0.67 H new ATOM 0 HD11 LEU A 47 3.723 -4.241 7.773 1.00 1.30 H new ATOM 0 HD12 LEU A 47 4.650 -5.734 8.058 1.00 1.30 H new ATOM 0 HD13 LEU A 47 5.490 -4.168 7.967 1.00 1.30 H new ATOM 0 HD21 LEU A 47 3.851 -3.090 5.596 1.00 1.21 H new ATOM 0 HD22 LEU A 47 5.622 -2.972 5.722 1.00 1.21 H new ATOM 0 HD23 LEU A 47 4.881 -3.737 4.297 1.00 1.21 H new ATOM 364 N GLN A 48 8.938 -5.515 4.373 1.00 0.36 N ATOM 365 CA GLN A 48 10.206 -4.844 4.169 1.00 0.41 C ATOM 366 C GLN A 48 10.218 -4.188 2.805 1.00 0.36 C ATOM 367 O GLN A 48 10.466 -2.990 2.672 1.00 0.38 O ATOM 368 CB GLN A 48 11.355 -5.838 4.264 1.00 0.57 C ATOM 369 CG GLN A 48 12.723 -5.188 4.151 1.00 0.76 C ATOM 370 CD GLN A 48 12.829 -3.927 4.982 1.00 1.41 C ATOM 371 OE1 GLN A 48 12.518 -2.787 4.383 1.00 2.15 O flip ATOM 372 NE2 GLN A 48 13.183 -3.977 6.163 1.00 2.02 N flip ATOM 0 H GLN A 48 9.010 -6.452 4.769 1.00 0.36 H new ATOM 0 HA GLN A 48 10.331 -4.087 4.943 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.290 -6.368 5.214 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.248 -6.583 3.475 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.487 -5.897 4.470 1.00 0.76 H new ATOM 0 HG3 GLN A 48 12.925 -4.951 3.107 1.00 0.76 H new ATOM 0 HE21 GLN A 48 13.414 -4.875 6.589 1.00 2.02 H new ATOM 0 HE22 GLN A 48 13.244 -3.121 6.714 1.00 2.02 H new ATOM 380 N GLY A 49 9.941 -4.984 1.791 1.00 0.44 N ATOM 381 CA GLY A 49 9.914 -4.467 0.447 1.00 0.51 C ATOM 382 C GLY A 49 8.960 -3.308 0.357 1.00 0.45 C ATOM 383 O GLY A 49 9.217 -2.321 -0.332 1.00 0.55 O ATOM 0 H GLY A 49 9.734 -5.979 1.875 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.914 -4.149 0.152 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.611 -5.252 -0.247 1.00 0.51 H new ATOM 387 N LEU A 50 7.868 -3.415 1.083 1.00 0.37 N ATOM 388 CA LEU A 50 6.866 -2.381 1.098 1.00 0.43 C ATOM 389 C LEU A 50 7.430 -1.164 1.802 1.00 0.40 C ATOM 390 O LEU A 50 7.150 -0.025 1.447 1.00 0.56 O ATOM 391 CB LEU A 50 5.613 -2.891 1.796 1.00 0.46 C ATOM 392 CG LEU A 50 4.552 -1.835 2.032 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.251 -1.097 0.740 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.291 -2.459 2.614 1.00 0.59 C ATOM 0 H LEU A 50 7.654 -4.218 1.675 1.00 0.37 H new ATOM 0 HA LEU A 50 6.593 -2.103 0.080 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.182 -3.695 1.199 1.00 0.46 H new ATOM 0 HB3 LEU A 50 5.897 -3.323 2.755 1.00 0.46 H new ATOM 0 HG LEU A 50 4.931 -1.115 2.757 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.487 -0.341 0.922 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.159 -0.616 0.376 1.00 0.70 H new ATOM 0 HD13 LEU A 50 3.891 -1.804 -0.007 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.542 -1.683 2.776 1.00 0.59 H new ATOM 0 HD22 LEU A 50 2.899 -3.202 1.920 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.527 -2.939 3.564 1.00 0.59 H new ATOM 402 N ARG A 51 8.258 -1.429 2.785 1.00 0.31 N ATOM 403 CA ARG A 51 8.899 -0.383 3.541 1.00 0.40 C ATOM 404 C ARG A 51 9.980 0.238 2.690 1.00 0.42 C ATOM 405 O ARG A 51 10.388 1.382 2.890 1.00 0.61 O ATOM 406 CB ARG A 51 9.482 -0.960 4.821 1.00 0.46 C ATOM 407 CG ARG A 51 8.440 -1.624 5.693 1.00 0.70 C ATOM 408 CD ARG A 51 8.410 -1.010 7.084 1.00 0.88 C ATOM 409 NE ARG A 51 7.349 -1.575 7.912 1.00 1.60 N ATOM 410 CZ ARG A 51 6.793 -0.937 8.936 1.00 2.23 C ATOM 411 NH1 ARG A 51 7.176 0.299 9.232 1.00 2.53 N ATOM 412 NH2 ARG A 51 5.856 -1.531 9.659 1.00 3.08 N ATOM 0 H ARG A 51 8.505 -2.373 3.081 1.00 0.31 H new ATOM 0 HA ARG A 51 8.175 0.385 3.814 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.254 -1.687 4.568 1.00 0.46 H new ATOM 0 HB3 ARG A 51 9.967 -0.163 5.385 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.459 -1.526 5.229 1.00 0.70 H new ATOM 0 HG3 ARG A 51 8.652 -2.691 5.769 1.00 0.70 H new ATOM 0 HD2 ARG A 51 9.372 -1.169 7.571 1.00 0.88 H new ATOM 0 HD3 ARG A 51 8.269 0.068 7.001 1.00 0.88 H new ATOM 0 HE ARG A 51 7.015 -2.513 7.692 1.00 1.60 H new ATOM 0 HH11 ARG A 51 7.896 0.757 8.674 1.00 2.53 H new ATOM 0 HH12 ARG A 51 6.750 0.790 10.018 1.00 2.53 H new ATOM 0 HH21 ARG A 51 5.560 -2.480 9.430 1.00 3.08 H new ATOM 0 HH22 ARG A 51 5.430 -1.040 10.445 1.00 3.08 H new ATOM 424 N ASN A 52 10.436 -0.549 1.738 1.00 0.40 N ATOM 425 CA ASN A 52 11.457 -0.119 0.800 1.00 0.51 C ATOM 426 C ASN A 52 10.781 0.454 -0.424 1.00 0.47 C ATOM 427 O ASN A 52 11.373 1.209 -1.193 1.00 0.65 O ATOM 428 CB ASN A 52 12.349 -1.293 0.398 1.00 0.68 C ATOM 429 CG ASN A 52 13.064 -1.912 1.584 1.00 1.02 C ATOM 430 OD1 ASN A 52 13.460 -1.087 2.543 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 13.252 -3.127 1.645 1.00 1.39 N flip ATOM 0 H ASN A 52 10.111 -1.505 1.591 1.00 0.40 H new ATOM 0 HA ASN A 52 12.083 0.638 1.272 1.00 0.51 H new ATOM 0 HB2 ASN A 52 11.743 -2.054 -0.094 1.00 0.68 H new ATOM 0 HB3 ASN A 52 13.086 -0.953 -0.329 1.00 0.68 H new ATOM 0 HD21 ASN A 52 12.933 -3.731 0.888 1.00 1.39 H new ATOM 0 HD22 ASN A 52 13.727 -3.530 2.453 1.00 1.39 H new ATOM 437 N ALA A 53 9.521 0.091 -0.585 1.00 0.39 N ATOM 438 CA ALA A 53 8.717 0.547 -1.695 1.00 0.35 C ATOM 439 C ALA A 53 7.952 1.797 -1.312 1.00 0.32 C ATOM 440 O ALA A 53 7.059 1.752 -0.473 1.00 0.50 O ATOM 441 CB ALA A 53 7.739 -0.539 -2.106 1.00 0.38 C ATOM 0 H ALA A 53 9.028 -0.531 0.056 1.00 0.39 H new ATOM 0 HA ALA A 53 9.377 0.776 -2.531 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.136 -0.188 -2.944 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.290 -1.431 -2.404 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.088 -0.779 -1.266 1.00 0.38 H new ATOM 447 N SER A 54 8.301 2.916 -1.908 1.00 0.27 N ATOM 448 CA SER A 54 7.609 4.135 -1.617 1.00 0.28 C ATOM 449 C SER A 54 6.416 4.200 -2.545 1.00 0.22 C ATOM 450 O SER A 54 6.139 3.235 -3.267 1.00 0.26 O ATOM 451 CB SER A 54 8.541 5.333 -1.808 1.00 0.38 C ATOM 452 OG SER A 54 9.787 5.108 -1.165 1.00 0.86 O ATOM 0 H SER A 54 9.055 2.999 -2.590 1.00 0.27 H new ATOM 0 HA SER A 54 7.274 4.163 -0.580 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.702 5.509 -2.872 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.074 6.231 -1.403 1.00 0.38 H new ATOM 0 HG SER A 54 10.364 5.891 -1.286 1.00 0.86 H new ATOM 458 N VAL A 55 5.720 5.308 -2.553 1.00 0.23 N ATOM 459 CA VAL A 55 4.569 5.445 -3.406 1.00 0.23 C ATOM 460 C VAL A 55 4.910 4.907 -4.781 1.00 0.24 C ATOM 461 O VAL A 55 4.108 4.245 -5.435 1.00 0.28 O ATOM 462 CB VAL A 55 4.161 6.911 -3.520 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.562 7.175 -4.884 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.189 7.280 -2.418 1.00 0.35 C ATOM 0 H VAL A 55 5.930 6.126 -1.980 1.00 0.23 H new ATOM 0 HA VAL A 55 3.738 4.885 -2.979 1.00 0.23 H new ATOM 0 HB VAL A 55 5.047 7.535 -3.406 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.273 8.223 -4.958 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.298 6.946 -5.655 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.683 6.546 -5.023 1.00 0.37 H new ATOM 0 HG21 VAL A 55 2.909 8.329 -2.516 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.297 6.658 -2.496 1.00 0.35 H new ATOM 0 HG23 VAL A 55 3.660 7.119 -1.448 1.00 0.35 H new ATOM 470 N GLU A 56 6.132 5.189 -5.183 1.00 0.28 N ATOM 471 CA GLU A 56 6.645 4.766 -6.470 1.00 0.36 C ATOM 472 C GLU A 56 6.356 3.293 -6.721 1.00 0.35 C ATOM 473 O GLU A 56 5.895 2.915 -7.799 1.00 0.46 O ATOM 474 CB GLU A 56 8.144 5.019 -6.526 1.00 0.43 C ATOM 475 CG GLU A 56 8.860 4.649 -5.244 1.00 0.55 C ATOM 476 CD GLU A 56 10.345 4.937 -5.302 1.00 1.07 C ATOM 477 OE1 GLU A 56 11.095 4.100 -5.850 1.00 1.37 O ATOM 478 OE2 GLU A 56 10.770 6.001 -4.802 1.00 1.90 O ATOM 0 H GLU A 56 6.800 5.720 -4.624 1.00 0.28 H new ATOM 0 HA GLU A 56 6.145 5.343 -7.248 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.572 4.449 -7.351 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.320 6.073 -6.742 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.419 5.201 -4.414 1.00 0.55 H new ATOM 0 HG3 GLU A 56 8.707 3.589 -5.040 1.00 0.55 H new ATOM 485 N GLU A 57 6.644 2.460 -5.733 1.00 0.29 N ATOM 486 CA GLU A 57 6.425 1.037 -5.846 1.00 0.34 C ATOM 487 C GLU A 57 5.018 0.669 -5.421 1.00 0.30 C ATOM 488 O GLU A 57 4.317 -0.075 -6.106 1.00 0.36 O ATOM 489 CB GLU A 57 7.401 0.296 -4.957 1.00 0.39 C ATOM 490 CG GLU A 57 8.496 -0.437 -5.700 1.00 0.71 C ATOM 491 CD GLU A 57 8.076 -0.852 -7.092 1.00 1.09 C ATOM 492 OE1 GLU A 57 8.249 -0.050 -8.033 1.00 1.59 O ATOM 493 OE2 GLU A 57 7.568 -1.984 -7.257 1.00 1.54 O ATOM 0 H GLU A 57 7.034 2.755 -4.838 1.00 0.29 H new ATOM 0 HA GLU A 57 6.571 0.758 -6.890 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.859 1.008 -4.270 1.00 0.39 H new ATOM 0 HB3 GLU A 57 6.848 -0.421 -4.351 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.376 0.202 -5.765 1.00 0.71 H new ATOM 0 HG3 GLU A 57 8.786 -1.322 -5.133 1.00 0.71 H new ATOM 500 N ILE A 58 4.623 1.192 -4.275 1.00 0.24 N ATOM 501 CA ILE A 58 3.319 0.920 -3.728 1.00 0.24 C ATOM 502 C ILE A 58 2.250 1.257 -4.744 1.00 0.27 C ATOM 503 O ILE A 58 1.184 0.655 -4.772 1.00 0.36 O ATOM 504 CB ILE A 58 3.089 1.742 -2.456 1.00 0.21 C ATOM 505 CG1 ILE A 58 3.974 1.220 -1.327 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.630 1.684 -2.064 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.409 2.288 -0.347 1.00 0.30 C ATOM 0 H ILE A 58 5.197 1.813 -3.705 1.00 0.24 H new ATOM 0 HA ILE A 58 3.264 -0.140 -3.481 1.00 0.24 H new ATOM 0 HB ILE A 58 3.356 2.781 -2.647 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.435 0.442 -0.786 1.00 0.27 H new ATOM 0 HG13 ILE A 58 4.860 0.754 -1.758 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.473 2.270 -1.159 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.020 2.091 -2.870 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.344 0.649 -1.880 1.00 0.26 H new ATOM 0 HD11 ILE A 58 5.034 1.840 0.425 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.976 3.056 -0.873 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.530 2.739 0.114 1.00 0.30 H new ATOM 514 N ALA A 59 2.556 2.212 -5.592 1.00 0.24 N ATOM 515 CA ALA A 59 1.631 2.646 -6.618 1.00 0.28 C ATOM 516 C ALA A 59 1.551 1.630 -7.749 1.00 0.34 C ATOM 517 O ALA A 59 1.341 1.994 -8.907 1.00 0.43 O ATOM 518 CB ALA A 59 2.051 4.002 -7.154 1.00 0.29 C ATOM 0 H ALA A 59 3.447 2.708 -5.592 1.00 0.24 H new ATOM 0 HA ALA A 59 0.640 2.730 -6.173 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.350 4.321 -7.925 1.00 0.29 H new ATOM 0 HB2 ALA A 59 2.053 4.729 -6.342 1.00 0.29 H new ATOM 0 HB3 ALA A 59 3.052 3.931 -7.580 1.00 0.29 H new ATOM 524 N LYS A 60 1.729 0.354 -7.428 1.00 0.34 N ATOM 525 CA LYS A 60 1.675 -0.689 -8.441 1.00 0.42 C ATOM 526 C LYS A 60 0.662 -1.749 -8.058 1.00 0.42 C ATOM 527 O LYS A 60 0.664 -2.854 -8.601 1.00 0.51 O ATOM 528 CB LYS A 60 3.048 -1.334 -8.625 1.00 0.49 C ATOM 529 CG LYS A 60 3.932 -0.616 -9.626 1.00 0.61 C ATOM 530 CD LYS A 60 4.204 0.816 -9.212 1.00 0.60 C ATOM 531 CE LYS A 60 5.364 1.395 -9.996 1.00 0.75 C ATOM 532 NZ LYS A 60 6.655 0.783 -9.585 1.00 1.10 N ATOM 0 H LYS A 60 1.911 0.020 -6.482 1.00 0.34 H new ATOM 0 HA LYS A 60 1.372 -0.229 -9.382 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.557 -1.365 -7.661 1.00 0.49 H new ATOM 0 HB3 LYS A 60 2.914 -2.366 -8.948 1.00 0.49 H new ATOM 0 HG2 LYS A 60 4.876 -1.151 -9.726 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.454 -0.627 -10.606 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.312 1.421 -9.374 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.426 0.854 -8.145 1.00 0.60 H new ATOM 0 HE2 LYS A 60 5.204 1.229 -11.061 1.00 0.75 H new ATOM 0 HE3 LYS A 60 5.406 2.473 -9.844 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 7.272 1.514 -9.177 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 6.478 0.044 -8.875 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 7.119 0.362 -10.415 1.00 1.10 H new ATOM 546 N VAL A 61 -0.218 -1.399 -7.138 1.00 0.39 N ATOM 547 CA VAL A 61 -1.228 -2.327 -6.667 1.00 0.43 C ATOM 548 C VAL A 61 -2.635 -1.826 -7.014 1.00 0.50 C ATOM 549 O VAL A 61 -2.801 -0.715 -7.523 1.00 0.58 O ATOM 550 CB VAL A 61 -1.084 -2.541 -5.145 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.573 -3.941 -4.843 1.00 0.54 C ATOM 552 CG2 VAL A 61 -0.139 -1.515 -4.566 1.00 0.35 C ATOM 0 H VAL A 61 -0.253 -0.478 -6.702 1.00 0.39 H new ATOM 0 HA VAL A 61 -1.080 -3.283 -7.169 1.00 0.43 H new ATOM 0 HB VAL A 61 -2.067 -2.425 -4.688 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.479 -4.069 -3.765 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -1.274 -4.677 -5.236 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.401 -4.082 -5.311 1.00 0.54 H new ATOM 0 HG21 VAL A 61 -0.043 -1.674 -3.492 1.00 0.35 H new ATOM 0 HG22 VAL A 61 0.839 -1.615 -5.036 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.530 -0.515 -4.752 1.00 0.35 H new ATOM 558 N PRO A 62 -3.658 -2.639 -6.732 1.00 0.56 N ATOM 559 CA PRO A 62 -5.067 -2.325 -7.020 1.00 0.66 C ATOM 560 C PRO A 62 -5.472 -0.961 -6.491 1.00 0.71 C ATOM 561 O PRO A 62 -5.560 -0.757 -5.274 1.00 1.49 O ATOM 562 CB PRO A 62 -5.833 -3.426 -6.269 1.00 0.75 C ATOM 563 CG PRO A 62 -4.833 -3.980 -5.315 1.00 0.72 C ATOM 564 CD PRO A 62 -3.541 -3.919 -6.051 1.00 0.62 C ATOM 0 HA PRO A 62 -5.266 -2.293 -8.091 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.701 -3.022 -5.747 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.200 -4.193 -6.952 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.794 -3.395 -4.396 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -5.080 -5.003 -5.031 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.684 -3.950 -5.379 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.427 -4.747 -6.750 1.00 0.62 H new ATOM 572 N GLY A 63 -5.714 -0.027 -7.398 1.00 0.68 N ATOM 573 CA GLY A 63 -6.101 1.306 -7.001 1.00 0.65 C ATOM 574 C GLY A 63 -4.948 2.044 -6.366 1.00 0.48 C ATOM 575 O GLY A 63 -4.776 3.247 -6.559 1.00 0.52 O ATOM 0 H GLY A 63 -5.648 -0.172 -8.406 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.455 1.859 -7.871 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -6.932 1.252 -6.298 1.00 0.65 H new ATOM 579 N ILE A 64 -4.147 1.312 -5.613 1.00 0.39 N ATOM 580 CA ILE A 64 -2.998 1.870 -4.947 1.00 0.30 C ATOM 581 C ILE A 64 -2.057 2.477 -5.973 1.00 0.39 C ATOM 582 O ILE A 64 -1.113 1.830 -6.430 1.00 0.41 O ATOM 583 CB ILE A 64 -2.262 0.776 -4.160 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.271 -0.224 -3.581 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.408 1.385 -3.062 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.732 -1.062 -2.441 1.00 0.42 C ATOM 0 H ILE A 64 -4.280 0.314 -5.450 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.331 2.644 -4.256 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.598 0.242 -4.840 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -4.147 0.322 -3.232 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.606 -0.888 -4.378 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.896 0.592 -2.517 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.671 2.056 -3.504 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -2.043 1.945 -2.375 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.509 -1.742 -2.090 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.874 -1.639 -2.787 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -2.425 -0.410 -1.624 1.00 0.42 H new ATOM 593 N SER A 65 -2.339 3.706 -6.354 1.00 0.58 N ATOM 594 CA SER A 65 -1.534 4.415 -7.330 1.00 0.80 C ATOM 595 C SER A 65 -0.933 5.671 -6.725 1.00 0.98 C ATOM 596 O SER A 65 0.274 5.903 -6.794 1.00 1.90 O ATOM 597 CB SER A 65 -2.401 4.784 -8.531 1.00 0.75 C ATOM 598 OG SER A 65 -2.049 4.012 -9.670 1.00 1.17 O ATOM 0 H SER A 65 -3.131 4.241 -5.997 1.00 0.58 H new ATOM 0 HA SER A 65 -0.719 3.765 -7.649 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.451 4.623 -8.289 1.00 0.75 H new ATOM 0 HB3 SER A 65 -2.285 5.844 -8.756 1.00 0.75 H new ATOM 0 HG SER A 65 -2.619 4.265 -10.426 1.00 1.17 H new ATOM 604 N GLN A 66 -1.781 6.476 -6.123 1.00 0.76 N ATOM 605 CA GLN A 66 -1.334 7.709 -5.510 1.00 0.75 C ATOM 606 C GLN A 66 -1.988 7.882 -4.152 1.00 0.61 C ATOM 607 O GLN A 66 -1.309 8.077 -3.147 1.00 0.69 O ATOM 608 CB GLN A 66 -1.656 8.899 -6.411 1.00 0.79 C ATOM 609 CG GLN A 66 -0.595 9.984 -6.371 1.00 1.07 C ATOM 610 CD GLN A 66 -0.474 10.632 -5.010 1.00 1.20 C ATOM 611 OE1 GLN A 66 -1.465 10.796 -4.295 1.00 2.04 O ATOM 612 NE2 GLN A 66 0.745 10.977 -4.631 1.00 1.26 N ATOM 0 H GLN A 66 -2.783 6.300 -6.045 1.00 0.76 H new ATOM 0 HA GLN A 66 -0.253 7.662 -5.375 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -1.770 8.549 -7.437 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.613 9.325 -6.111 1.00 0.79 H new ATOM 0 HG2 GLN A 66 0.367 9.556 -6.652 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -0.833 10.747 -7.112 1.00 1.07 H new ATOM 0 HE21 GLN A 66 1.536 10.823 -5.256 1.00 1.26 H new ATOM 0 HE22 GLN A 66 0.894 11.398 -3.714 1.00 1.26 H new ATOM 620 N GLY A 67 -3.303 7.777 -4.121 1.00 0.48 N ATOM 621 CA GLY A 67 -4.002 7.925 -2.859 1.00 0.48 C ATOM 622 C GLY A 67 -3.572 6.859 -1.878 1.00 0.41 C ATOM 623 O GLY A 67 -2.961 7.150 -0.850 1.00 0.55 O ATOM 0 H GLY A 67 -3.895 7.595 -4.931 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -3.802 8.912 -2.441 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -5.077 7.861 -3.024 1.00 0.48 H new ATOM 627 N LEU A 68 -3.843 5.615 -2.225 1.00 0.27 N ATOM 628 CA LEU A 68 -3.464 4.491 -1.396 1.00 0.24 C ATOM 629 C LEU A 68 -1.955 4.429 -1.320 1.00 0.19 C ATOM 630 O LEU A 68 -1.379 4.279 -0.248 1.00 0.19 O ATOM 631 CB LEU A 68 -4.022 3.197 -1.992 1.00 0.27 C ATOM 632 CG LEU A 68 -4.459 2.138 -0.985 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.418 1.978 0.101 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.816 2.487 -0.401 1.00 0.42 C ATOM 0 H LEU A 68 -4.329 5.358 -3.084 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.872 4.612 -0.393 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.876 3.448 -2.621 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.263 2.762 -2.643 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.553 1.183 -1.501 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -3.746 1.219 0.811 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.471 1.673 -0.345 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.285 2.927 0.621 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.112 1.721 0.315 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.758 3.452 0.103 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.554 2.540 -1.201 1.00 0.42 H new ATOM 642 N ALA A 69 -1.320 4.550 -2.472 1.00 0.19 N ATOM 643 CA ALA A 69 0.124 4.525 -2.542 1.00 0.18 C ATOM 644 C ALA A 69 0.693 5.397 -1.442 1.00 0.15 C ATOM 645 O ALA A 69 1.451 4.930 -0.596 1.00 0.20 O ATOM 646 CB ALA A 69 0.623 4.972 -3.907 1.00 0.24 C ATOM 0 H ALA A 69 -1.786 4.667 -3.372 1.00 0.19 H new ATOM 0 HA ALA A 69 0.465 3.499 -2.400 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.712 4.941 -3.924 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.229 4.306 -4.675 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.286 5.990 -4.102 1.00 0.24 H new ATOM 652 N GLU A 70 0.315 6.665 -1.445 1.00 0.18 N ATOM 653 CA GLU A 70 0.778 7.576 -0.421 1.00 0.21 C ATOM 654 C GLU A 70 0.391 7.026 0.942 1.00 0.21 C ATOM 655 O GLU A 70 1.223 6.887 1.843 1.00 0.25 O ATOM 656 CB GLU A 70 0.176 8.964 -0.616 1.00 0.28 C ATOM 657 CG GLU A 70 0.770 9.722 -1.787 1.00 0.39 C ATOM 658 CD GLU A 70 1.195 11.130 -1.419 1.00 0.67 C ATOM 659 OE1 GLU A 70 0.321 12.017 -1.346 1.00 0.81 O ATOM 660 OE2 GLU A 70 2.403 11.363 -1.204 1.00 1.10 O ATOM 0 H GLU A 70 -0.306 7.080 -2.140 1.00 0.18 H new ATOM 0 HA GLU A 70 1.862 7.667 -0.489 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.900 8.867 -0.764 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.321 9.546 0.294 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.632 9.175 -2.169 1.00 0.39 H new ATOM 0 HG3 GLU A 70 0.038 9.767 -2.594 1.00 0.39 H new ATOM 667 N LYS A 71 -0.880 6.680 1.065 1.00 0.23 N ATOM 668 CA LYS A 71 -1.416 6.140 2.289 1.00 0.28 C ATOM 669 C LYS A 71 -0.494 5.066 2.841 1.00 0.30 C ATOM 670 O LYS A 71 -0.227 5.014 4.042 1.00 0.41 O ATOM 671 CB LYS A 71 -2.799 5.553 2.027 1.00 0.32 C ATOM 672 CG LYS A 71 -3.875 6.581 1.698 1.00 0.52 C ATOM 673 CD LYS A 71 -3.369 8.007 1.824 1.00 0.42 C ATOM 674 CE LYS A 71 -4.369 8.989 1.250 1.00 0.56 C ATOM 675 NZ LYS A 71 -3.973 10.395 1.501 1.00 1.08 N ATOM 0 H LYS A 71 -1.564 6.768 0.314 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.496 6.941 3.024 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.728 4.845 1.202 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.112 4.988 2.905 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.235 6.414 0.683 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.725 6.440 2.365 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -3.185 8.240 2.873 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.416 8.106 1.304 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -4.463 8.825 0.177 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -5.350 8.805 1.688 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -4.684 11.034 1.092 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -3.908 10.560 2.526 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -3.049 10.579 1.061 1.00 1.08 H new ATOM 689 N ILE A 72 0.000 4.215 1.957 1.00 0.23 N ATOM 690 CA ILE A 72 0.891 3.142 2.364 1.00 0.25 C ATOM 691 C ILE A 72 2.286 3.680 2.594 1.00 0.24 C ATOM 692 O ILE A 72 2.976 3.299 3.543 1.00 0.29 O ATOM 693 CB ILE A 72 0.953 2.028 1.306 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.449 1.569 0.940 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.777 0.861 1.810 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.476 0.367 0.028 1.00 0.34 C ATOM 0 H ILE A 72 -0.200 4.246 0.957 1.00 0.23 H new ATOM 0 HA ILE A 72 0.495 2.723 3.289 1.00 0.25 H new ATOM 0 HB ILE A 72 1.433 2.427 0.412 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -0.994 1.333 1.854 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -0.977 2.392 0.458 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.810 0.082 1.048 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.790 1.198 2.028 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.325 0.461 2.718 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.510 0.098 -0.189 1.00 0.34 H new ATOM 0 HD12 ILE A 72 0.040 0.604 -0.902 1.00 0.34 H new ATOM 0 HD13 ILE A 72 0.022 -0.471 0.516 1.00 0.34 H new ATOM 703 N PHE A 73 2.692 4.580 1.727 1.00 0.22 N ATOM 704 CA PHE A 73 4.005 5.180 1.830 1.00 0.25 C ATOM 705 C PHE A 73 4.225 5.717 3.237 1.00 0.31 C ATOM 706 O PHE A 73 5.179 5.342 3.922 1.00 0.41 O ATOM 707 CB PHE A 73 4.156 6.310 0.817 1.00 0.28 C ATOM 708 CG PHE A 73 5.326 7.205 1.095 1.00 0.34 C ATOM 709 CD1 PHE A 73 5.217 8.243 2.008 1.00 0.54 C ATOM 710 CD2 PHE A 73 6.532 6.999 0.457 1.00 0.54 C ATOM 711 CE1 PHE A 73 6.294 9.062 2.272 1.00 0.66 C ATOM 712 CE2 PHE A 73 7.616 7.817 0.716 1.00 0.66 C ATOM 713 CZ PHE A 73 7.497 8.848 1.627 1.00 0.64 C ATOM 0 H PHE A 73 2.132 4.913 0.942 1.00 0.22 H new ATOM 0 HA PHE A 73 4.752 4.415 1.617 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.264 5.883 -0.180 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.244 6.907 0.811 1.00 0.28 H new ATOM 0 HD1 PHE A 73 4.279 8.411 2.517 1.00 0.54 H new ATOM 0 HD2 PHE A 73 6.630 6.190 -0.252 1.00 0.54 H new ATOM 0 HE1 PHE A 73 6.198 9.870 2.982 1.00 0.66 H new ATOM 0 HE2 PHE A 73 8.554 7.650 0.207 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.343 9.486 1.835 1.00 0.64 H new ATOM 723 N TRP A 74 3.328 6.586 3.666 1.00 0.34 N ATOM 724 CA TRP A 74 3.412 7.187 4.987 1.00 0.45 C ATOM 725 C TRP A 74 3.353 6.109 6.066 1.00 0.48 C ATOM 726 O TRP A 74 3.669 6.353 7.232 1.00 0.64 O ATOM 727 CB TRP A 74 2.266 8.182 5.190 1.00 0.59 C ATOM 728 CG TRP A 74 2.217 9.276 4.166 1.00 0.71 C ATOM 729 CD1 TRP A 74 1.403 9.339 3.075 1.00 0.90 C ATOM 730 CD2 TRP A 74 3.006 10.466 4.149 1.00 0.88 C ATOM 731 NE1 TRP A 74 1.642 10.499 2.375 1.00 1.04 N ATOM 732 CE2 TRP A 74 2.621 11.208 3.016 1.00 1.04 C ATOM 733 CE3 TRP A 74 4.003 10.979 4.979 1.00 1.09 C ATOM 734 CZ2 TRP A 74 3.197 12.434 2.698 1.00 1.31 C ATOM 735 CZ3 TRP A 74 4.572 12.198 4.666 1.00 1.42 C ATOM 736 CH2 TRP A 74 4.170 12.911 3.533 1.00 1.50 C ATOM 0 H TRP A 74 2.527 6.894 3.115 1.00 0.34 H new ATOM 0 HA TRP A 74 4.362 7.715 5.065 1.00 0.45 H new ATOM 0 HB2 TRP A 74 1.321 7.640 5.172 1.00 0.59 H new ATOM 0 HB3 TRP A 74 2.358 8.629 6.180 1.00 0.59 H new ATOM 0 HD1 TRP A 74 0.677 8.588 2.800 1.00 0.90 H new ATOM 0 HE1 TRP A 74 1.167 10.784 1.518 1.00 1.04 H new ATOM 0 HE3 TRP A 74 4.325 10.432 5.853 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 2.887 12.988 1.824 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 5.339 12.607 5.307 1.00 1.42 H new ATOM 0 HH2 TRP A 74 4.638 13.859 3.312 1.00 1.50 H new ATOM 747 N SER A 75 2.948 4.915 5.668 1.00 0.52 N ATOM 748 CA SER A 75 2.829 3.815 6.606 1.00 0.67 C ATOM 749 C SER A 75 4.196 3.247 6.974 1.00 0.76 C ATOM 750 O SER A 75 4.552 3.194 8.150 1.00 1.22 O ATOM 751 CB SER A 75 1.941 2.719 6.019 1.00 0.84 C ATOM 752 OG SER A 75 0.816 3.278 5.355 1.00 1.00 O ATOM 0 H SER A 75 2.697 4.684 4.706 1.00 0.52 H new ATOM 0 HA SER A 75 2.371 4.198 7.518 1.00 0.67 H new ATOM 0 HB2 SER A 75 2.518 2.114 5.319 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.605 2.053 6.814 1.00 0.84 H new ATOM 0 HG SER A 75 1.073 4.124 4.932 1.00 1.00 H new ATOM 758 N LEU A 76 4.969 2.828 5.978 1.00 0.64 N ATOM 759 CA LEU A 76 6.280 2.258 6.250 1.00 0.84 C ATOM 760 C LEU A 76 7.409 3.184 5.838 1.00 1.07 C ATOM 761 O LEU A 76 8.405 3.318 6.552 1.00 1.45 O ATOM 762 CB LEU A 76 6.482 0.911 5.553 1.00 0.92 C ATOM 763 CG LEU A 76 5.670 0.651 4.283 1.00 0.74 C ATOM 764 CD1 LEU A 76 4.189 0.543 4.600 1.00 1.19 C ATOM 765 CD2 LEU A 76 5.933 1.725 3.235 1.00 1.31 C ATOM 0 H LEU A 76 4.715 2.871 4.991 1.00 0.64 H new ATOM 0 HA LEU A 76 6.309 2.114 7.330 1.00 0.84 H new ATOM 0 HB2 LEU A 76 7.539 0.815 5.304 1.00 0.92 H new ATOM 0 HB3 LEU A 76 6.251 0.122 6.269 1.00 0.92 H new ATOM 0 HG LEU A 76 5.993 -0.303 3.866 1.00 0.74 H new ATOM 0 HD11 LEU A 76 3.633 0.358 3.681 1.00 1.19 H new ATOM 0 HD12 LEU A 76 4.025 -0.280 5.295 1.00 1.19 H new ATOM 0 HD13 LEU A 76 3.845 1.473 5.051 1.00 1.19 H new ATOM 0 HD21 LEU A 76 5.343 1.515 2.343 1.00 1.31 H new ATOM 0 HD22 LEU A 76 5.653 2.700 3.635 1.00 1.31 H new ATOM 0 HD23 LEU A 76 6.992 1.730 2.977 1.00 1.31 H new ATOM 773 N LYS A 77 7.266 3.822 4.696 1.00 1.10 N ATOM 774 CA LYS A 77 8.315 4.690 4.206 1.00 1.55 C ATOM 775 C LYS A 77 8.727 5.704 5.262 1.00 1.37 C ATOM 776 O LYS A 77 9.836 5.631 5.795 1.00 1.74 O ATOM 777 CB LYS A 77 7.899 5.378 2.913 1.00 2.28 C ATOM 778 CG LYS A 77 8.835 5.056 1.761 1.00 2.99 C ATOM 779 CD LYS A 77 8.902 3.558 1.506 1.00 3.04 C ATOM 780 CE LYS A 77 10.089 3.192 0.630 1.00 3.86 C ATOM 781 NZ LYS A 77 11.144 4.237 0.649 1.00 4.42 N ATOM 0 H LYS A 77 6.444 3.758 4.096 1.00 1.10 H new ATOM 0 HA LYS A 77 9.184 4.070 3.986 1.00 1.55 H new ATOM 0 HB2 LYS A 77 6.886 5.072 2.651 1.00 2.28 H new ATOM 0 HB3 LYS A 77 7.876 6.457 3.069 1.00 2.28 H new ATOM 0 HG2 LYS A 77 8.495 5.566 0.860 1.00 2.99 H new ATOM 0 HG3 LYS A 77 9.833 5.434 1.984 1.00 2.99 H new ATOM 0 HD2 LYS A 77 8.974 3.029 2.457 1.00 3.04 H new ATOM 0 HD3 LYS A 77 7.980 3.228 1.027 1.00 3.04 H new ATOM 0 HE2 LYS A 77 10.511 2.246 0.970 1.00 3.86 H new ATOM 0 HE3 LYS A 77 9.749 3.040 -0.394 1.00 3.86 H new ATOM 0 HZ1 LYS A 77 11.999 3.876 0.180 1.00 4.42 H new ATOM 0 HZ2 LYS A 77 10.805 5.082 0.147 1.00 4.42 H new ATOM 0 HZ3 LYS A 77 11.368 4.486 1.634 1.00 4.42 H new ATOM 795 N HIS A 78 7.855 6.648 5.573 1.00 1.66 N ATOM 796 CA HIS A 78 8.176 7.646 6.580 1.00 2.18 C ATOM 797 C HIS A 78 6.924 8.375 7.032 1.00 2.90 C ATOM 798 O HIS A 78 6.615 8.322 8.241 1.00 3.54 O ATOM 799 CB HIS A 78 9.247 8.631 6.080 1.00 2.51 C ATOM 800 CG HIS A 78 8.774 9.669 5.104 1.00 3.19 C ATOM 801 ND1 HIS A 78 7.696 10.495 5.329 1.00 3.85 N ATOM 802 CD2 HIS A 78 9.275 10.034 3.900 1.00 3.87 C ATOM 803 CE1 HIS A 78 7.560 11.323 4.311 1.00 4.66 C ATOM 804 NE2 HIS A 78 8.503 11.065 3.433 1.00 4.69 N ATOM 805 OXT HIS A 78 6.229 8.965 6.182 1.00 3.32 O ATOM 0 H HIS A 78 6.932 6.745 5.150 1.00 1.66 H new ATOM 0 HA HIS A 78 8.595 7.126 7.442 1.00 2.18 H new ATOM 0 HB2 HIS A 78 9.677 9.140 6.943 1.00 2.51 H new ATOM 0 HB3 HIS A 78 10.050 8.060 5.614 1.00 2.51 H new ATOM 0 HD1 HIS A 78 7.096 10.471 6.154 1.00 3.85 H new ATOM 0 HD2 HIS A 78 10.125 9.594 3.401 1.00 3.87 H new ATOM 0 HE1 HIS A 78 6.801 12.085 4.215 1.00 4.66 H new TER 814 HIS A 78