USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 592 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 72 ASN : amide:sc= 2.17 K(o=3,f=-3.5!) USER MOD Set 1.2: A 74 ASN : amide:sc= 0.851 K(o=3,f=1.4) USER MOD Set 2.1: A 42 HIS : no HE2:sc= 0.428 K(o=2.4,f=-5.9!) USER MOD Set 2.2: A 45 ASN : amide:sc= 1.94 K(o=2.4,f=-8.8!) USER MOD Set 3.1: A 13 THR OG1 : rot 79:sc= 1.28 USER MOD Set 3.2: A 69 LYS NZ :NH3+ 152:sc= 1.71 (180deg=0.426) USER MOD Set 4.1: A 1 SER OG : rot -86:sc= 1.1 USER MOD Set 4.2: A 57 THR OG1 : rot 120:sc= 0.466 USER MOD Single : A 1 SER N :NH3+ -172:sc= 1.95 (180deg=1.72) USER MOD Single : A 5 ASN : amide:sc= -0.804 X(o=-0.8,f=-0.54) USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= -0.409 (180deg=-0.571) USER MOD Single : A 19 TYR OH : rot 162:sc= 1.15 USER MOD Single : A 20 ASN : amide:sc= 1.87 K(o=1.9,f=-0.74) USER MOD Single : A 21 GLN : amide:sc= 0.797 K(o=0.8,f=-6.9!) USER MOD Single : A 24 THR OG1 : rot 89:sc= 1.34 USER MOD Single : A 25 LYS NZ :NH3+ 148:sc= 0.224 (180deg=-1.96!) USER MOD Single : A 26 SER OG : rot 39:sc= 0.82 USER MOD Single : A 41 GLN : amide:sc= 1.45 K(o=1.4,f=-7!) USER MOD Single : A 47 GLN : amide:sc= 1.1 K(o=1.1,f=-0.6) USER MOD Single : A 49 MET CE :methyl -155:sc= -0.0311 (180deg=-0.495) USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 61 LYS NZ :NH3+ -170:sc= 3.25 (180deg=2.95) USER MOD Single : A 64 GLN : amide:sc= -0.0684 X(o=-0.068,f=-0.068) USER MOD Single : A 79 SER OG : rot 180:sc= 0.0688 USER MOD Single : A 81 THR OG1 : rot 70:sc= 0.232 USER MOD Single : A 83 LYS NZ :NH3+ -166:sc= 1.78 (180deg=0.897) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.425 8.680 11.717 1.00 0.00 N ATOM 2 CA SER A 1 -0.710 8.575 12.645 1.00 0.00 C ATOM 3 C SER A 1 -1.444 7.258 12.369 1.00 0.00 C ATOM 4 O SER A 1 -0.785 6.305 11.967 1.00 0.00 O ATOM 5 CB SER A 1 -1.588 9.828 12.505 1.00 0.00 C ATOM 6 OG SER A 1 -2.037 9.952 11.169 1.00 0.00 O ATOM 0 H1 SER A 1 1.012 9.498 11.978 1.00 0.00 H new ATOM 0 H2 SER A 1 0.997 7.813 11.768 1.00 0.00 H new ATOM 0 H3 SER A 1 0.070 8.804 10.747 1.00 0.00 H new ATOM 0 HA SER A 1 -0.389 8.543 13.686 1.00 0.00 H new ATOM 0 HB2 SER A 1 -2.441 9.763 13.180 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.022 10.714 12.792 1.00 0.00 H new ATOM 0 HG SER A 1 -1.362 10.426 10.640 1.00 0.00 H new ATOM 14 N ALA A 2 -2.771 7.188 12.519 1.00 0.00 N ATOM 15 CA ALA A 2 -3.584 6.091 12.003 1.00 0.00 C ATOM 16 C ALA A 2 -5.038 6.570 11.902 1.00 0.00 C ATOM 17 O ALA A 2 -5.664 6.786 12.938 1.00 0.00 O ATOM 18 CB ALA A 2 -3.462 4.831 12.869 1.00 0.00 C ATOM 0 H ALA A 2 -3.313 7.901 13.008 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.223 5.810 11.014 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.083 4.040 12.449 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.423 4.504 12.891 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.794 5.053 13.883 1.00 0.00 H new ATOM 24 N PRO A 3 -5.571 6.808 10.692 1.00 0.00 N ATOM 25 CA PRO A 3 -6.931 7.293 10.518 1.00 0.00 C ATOM 26 C PRO A 3 -7.954 6.215 10.850 1.00 0.00 C ATOM 27 O PRO A 3 -7.652 5.024 10.847 1.00 0.00 O ATOM 28 CB PRO A 3 -7.052 7.729 9.054 1.00 0.00 C ATOM 29 CG PRO A 3 -5.901 7.020 8.335 1.00 0.00 C ATOM 30 CD PRO A 3 -4.880 6.692 9.423 1.00 0.00 C ATOM 0 HA PRO A 3 -7.133 8.123 11.195 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.016 7.442 8.635 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -6.972 8.812 8.956 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.248 6.115 7.837 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -5.465 7.659 7.567 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -4.482 5.686 9.290 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -4.034 7.378 9.379 1.00 0.00 H new ATOM 38 N ALA A 4 -9.196 6.645 11.086 1.00 0.00 N ATOM 39 CA ALA A 4 -10.310 5.725 11.237 1.00 0.00 C ATOM 40 C ALA A 4 -10.447 4.892 9.961 1.00 0.00 C ATOM 41 O ALA A 4 -10.526 3.667 10.003 1.00 0.00 O ATOM 42 CB ALA A 4 -11.592 6.507 11.535 1.00 0.00 C ATOM 0 H ALA A 4 -9.449 7.629 11.176 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.130 5.050 12.074 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.424 5.812 11.647 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.466 7.074 12.457 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.800 7.192 10.713 1.00 0.00 H new ATOM 48 N ASN A 5 -10.402 5.565 8.810 1.00 0.00 N ATOM 49 CA ASN A 5 -10.398 4.938 7.491 1.00 0.00 C ATOM 50 C ASN A 5 -8.964 4.586 7.107 1.00 0.00 C ATOM 51 O ASN A 5 -8.495 4.930 6.025 1.00 0.00 O ATOM 52 CB ASN A 5 -11.084 5.823 6.434 1.00 0.00 C ATOM 53 CG ASN A 5 -10.796 7.305 6.618 1.00 0.00 C ATOM 54 OD1 ASN A 5 -11.482 7.996 7.364 1.00 0.00 O ATOM 55 ND2 ASN A 5 -9.741 7.794 5.983 1.00 0.00 N ATOM 0 H ASN A 5 -10.367 6.584 8.770 1.00 0.00 H new ATOM 0 HA ASN A 5 -10.982 4.019 7.533 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -10.754 5.515 5.442 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -12.161 5.660 6.476 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.479 8.772 6.108 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -9.191 7.193 5.369 1.00 0.00 H new ATOM 62 N ALA A 6 -8.274 3.870 7.988 1.00 0.00 N ATOM 63 CA ALA A 6 -7.026 3.198 7.667 1.00 0.00 C ATOM 64 C ALA A 6 -7.325 1.842 7.046 1.00 0.00 C ATOM 65 O ALA A 6 -8.180 1.111 7.542 1.00 0.00 O ATOM 66 CB ALA A 6 -6.211 2.992 8.943 1.00 0.00 C ATOM 0 H ALA A 6 -8.571 3.740 8.955 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.460 3.810 6.964 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.276 2.488 8.700 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.995 3.959 9.397 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.781 2.382 9.644 1.00 0.00 H new ATOM 72 N VAL A 7 -6.583 1.473 6.002 1.00 0.00 N ATOM 73 CA VAL A 7 -6.477 0.077 5.633 1.00 0.00 C ATOM 74 C VAL A 7 -5.630 -0.604 6.701 1.00 0.00 C ATOM 75 O VAL A 7 -4.438 -0.316 6.841 1.00 0.00 O ATOM 76 CB VAL A 7 -5.852 -0.102 4.249 1.00 0.00 C ATOM 77 CG1 VAL A 7 -5.746 -1.592 3.907 1.00 0.00 C ATOM 78 CG2 VAL A 7 -6.687 0.596 3.171 1.00 0.00 C ATOM 0 H VAL A 7 -6.057 2.116 5.410 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.470 -0.369 5.577 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.859 0.347 4.273 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.300 -1.708 2.919 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.122 -2.092 4.648 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.741 -2.038 3.910 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.218 0.452 2.198 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.691 0.172 3.157 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.747 1.662 3.390 1.00 0.00 H new ATOM 88 N ALA A 8 -6.267 -1.504 7.441 1.00 0.00 N ATOM 89 CA ALA A 8 -5.634 -2.295 8.477 1.00 0.00 C ATOM 90 C ALA A 8 -4.853 -3.441 7.839 1.00 0.00 C ATOM 91 O ALA A 8 -5.276 -3.983 6.818 1.00 0.00 O ATOM 92 CB ALA A 8 -6.702 -2.836 9.429 1.00 0.00 C ATOM 0 H ALA A 8 -7.261 -1.705 7.331 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.941 -1.674 9.045 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.227 -3.431 10.209 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.239 -2.004 9.884 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.403 -3.459 8.873 1.00 0.00 H new ATOM 98 N ALA A 9 -3.724 -3.825 8.435 1.00 0.00 N ATOM 99 CA ALA A 9 -2.936 -4.972 7.993 1.00 0.00 C ATOM 100 C ALA A 9 -3.816 -6.213 7.795 1.00 0.00 C ATOM 101 O ALA A 9 -3.665 -6.939 6.816 1.00 0.00 O ATOM 102 CB ALA A 9 -1.836 -5.253 9.020 1.00 0.00 C ATOM 0 H ALA A 9 -3.329 -3.345 9.243 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.485 -4.736 7.029 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.245 -6.109 8.695 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.191 -4.379 9.110 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.289 -5.471 9.987 1.00 0.00 H new ATOM 108 N ASP A 10 -4.737 -6.438 8.732 1.00 0.00 N ATOM 109 CA ASP A 10 -5.656 -7.563 8.789 1.00 0.00 C ATOM 110 C ASP A 10 -7.003 -7.253 8.124 1.00 0.00 C ATOM 111 O ASP A 10 -7.943 -8.033 8.278 1.00 0.00 O ATOM 112 CB ASP A 10 -5.856 -7.940 10.266 1.00 0.00 C ATOM 113 CG ASP A 10 -6.461 -6.794 11.071 1.00 0.00 C ATOM 114 OD1 ASP A 10 -5.881 -5.686 10.979 1.00 0.00 O ATOM 115 OD2 ASP A 10 -7.469 -7.039 11.764 1.00 0.00 O ATOM 0 H ASP A 10 -4.865 -5.798 9.516 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.227 -8.396 8.233 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.506 -8.813 10.333 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.897 -8.222 10.701 1.00 0.00 H new ATOM 120 N ASP A 11 -7.122 -6.157 7.359 1.00 0.00 N ATOM 121 CA ASP A 11 -8.323 -5.923 6.560 1.00 0.00 C ATOM 122 C ASP A 11 -8.517 -7.120 5.620 1.00 0.00 C ATOM 123 O ASP A 11 -7.554 -7.719 5.145 1.00 0.00 O ATOM 124 CB ASP A 11 -8.211 -4.579 5.818 1.00 0.00 C ATOM 125 CG ASP A 11 -9.435 -4.148 5.021 1.00 0.00 C ATOM 126 OD1 ASP A 11 -10.246 -5.003 4.593 1.00 0.00 O ATOM 127 OD2 ASP A 11 -9.544 -2.931 4.767 1.00 0.00 O ATOM 0 H ASP A 11 -6.410 -5.431 7.280 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.208 -5.846 7.191 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.987 -3.802 6.549 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -7.361 -4.633 5.138 1.00 0.00 H new ATOM 132 N ALA A 12 -9.765 -7.460 5.316 1.00 0.00 N ATOM 133 CA ALA A 12 -10.065 -8.554 4.401 1.00 0.00 C ATOM 134 C ALA A 12 -9.553 -8.163 3.018 1.00 0.00 C ATOM 135 O ALA A 12 -8.959 -8.959 2.292 1.00 0.00 O ATOM 136 CB ALA A 12 -11.573 -8.817 4.386 1.00 0.00 C ATOM 0 H ALA A 12 -10.589 -6.991 5.692 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.576 -9.475 4.719 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.793 -9.636 3.701 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.906 -9.084 5.389 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.096 -7.919 4.058 1.00 0.00 H new ATOM 142 N THR A 13 -9.750 -6.886 2.697 1.00 0.00 N ATOM 143 CA THR A 13 -9.234 -6.248 1.509 1.00 0.00 C ATOM 144 C THR A 13 -7.703 -6.375 1.500 1.00 0.00 C ATOM 145 O THR A 13 -7.106 -6.787 0.508 1.00 0.00 O ATOM 146 CB THR A 13 -9.672 -4.771 1.513 1.00 0.00 C ATOM 147 OG1 THR A 13 -10.942 -4.539 2.105 1.00 0.00 O ATOM 148 CG2 THR A 13 -9.703 -4.235 0.079 1.00 0.00 C ATOM 0 H THR A 13 -10.294 -6.253 3.284 1.00 0.00 H new ATOM 0 HA THR A 13 -9.624 -6.725 0.609 1.00 0.00 H new ATOM 0 HB THR A 13 -8.935 -4.250 2.124 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.854 -4.546 3.081 1.00 0.00 H new ATOM 0 HG21 THR A 13 -10.013 -3.190 0.088 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.709 -4.315 -0.361 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.409 -4.818 -0.512 1.00 0.00 H new ATOM 156 N ALA A 14 -7.059 -6.037 2.624 1.00 0.00 N ATOM 157 CA ALA A 14 -5.609 -6.090 2.736 1.00 0.00 C ATOM 158 C ALA A 14 -5.102 -7.503 2.504 1.00 0.00 C ATOM 159 O ALA A 14 -4.127 -7.694 1.786 1.00 0.00 O ATOM 160 CB ALA A 14 -5.138 -5.610 4.106 1.00 0.00 C ATOM 0 H ALA A 14 -7.531 -5.722 3.472 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.204 -5.427 1.971 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.050 -5.663 4.156 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.459 -4.580 4.261 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.568 -6.244 4.881 1.00 0.00 H new ATOM 166 N ILE A 15 -5.769 -8.485 3.105 1.00 0.00 N ATOM 167 CA ILE A 15 -5.445 -9.890 2.959 1.00 0.00 C ATOM 168 C ILE A 15 -5.545 -10.259 1.480 1.00 0.00 C ATOM 169 O ILE A 15 -4.576 -10.752 0.908 1.00 0.00 O ATOM 170 CB ILE A 15 -6.339 -10.713 3.899 1.00 0.00 C ATOM 171 CG1 ILE A 15 -5.790 -10.521 5.322 1.00 0.00 C ATOM 172 CG2 ILE A 15 -6.359 -12.198 3.512 1.00 0.00 C ATOM 173 CD1 ILE A 15 -6.750 -11.019 6.398 1.00 0.00 C ATOM 0 H ILE A 15 -6.566 -8.316 3.719 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.422 -10.116 3.259 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.372 -10.371 3.830 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.841 -11.050 5.415 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.583 -9.464 5.487 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.002 -12.745 4.201 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.741 -12.304 2.497 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.347 -12.601 3.563 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.309 -10.858 7.382 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.690 -10.473 6.328 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.937 -12.083 6.254 1.00 0.00 H new ATOM 185 N ALA A 16 -6.681 -9.969 0.840 1.00 0.00 N ATOM 186 CA ALA A 16 -6.867 -10.225 -0.585 1.00 0.00 C ATOM 187 C ALA A 16 -5.742 -9.609 -1.429 1.00 0.00 C ATOM 188 O ALA A 16 -5.251 -10.235 -2.365 1.00 0.00 O ATOM 189 CB ALA A 16 -8.236 -9.703 -1.026 1.00 0.00 C ATOM 0 H ALA A 16 -7.493 -9.552 1.296 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.826 -11.302 -0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.373 -9.895 -2.090 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -9.018 -10.211 -0.462 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -8.293 -8.630 -0.841 1.00 0.00 H new ATOM 195 N LEU A 17 -5.329 -8.386 -1.093 1.00 0.00 N ATOM 196 CA LEU A 17 -4.289 -7.652 -1.816 1.00 0.00 C ATOM 197 C LEU A 17 -2.882 -7.989 -1.315 1.00 0.00 C ATOM 198 O LEU A 17 -1.901 -7.588 -1.933 1.00 0.00 O ATOM 199 CB LEU A 17 -4.623 -6.155 -1.802 1.00 0.00 C ATOM 200 CG LEU A 17 -5.975 -5.832 -2.464 1.00 0.00 C ATOM 201 CD1 LEU A 17 -6.213 -4.322 -2.383 1.00 0.00 C ATOM 202 CD2 LEU A 17 -6.034 -6.268 -3.934 1.00 0.00 C ATOM 0 H LEU A 17 -5.712 -7.871 -0.301 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.277 -7.971 -2.858 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.636 -5.801 -0.771 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.833 -5.608 -2.317 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.746 -6.387 -1.929 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.168 -4.079 -2.849 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.229 -4.012 -1.338 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.411 -3.799 -2.904 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.010 -6.016 -4.350 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.255 -5.754 -4.498 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.879 -7.345 -4.001 1.00 0.00 H new ATOM 214 N LYS A 18 -2.753 -8.749 -0.225 1.00 0.00 N ATOM 215 CA LYS A 18 -1.511 -8.948 0.492 1.00 0.00 C ATOM 216 C LYS A 18 -0.792 -7.618 0.726 1.00 0.00 C ATOM 217 O LYS A 18 0.425 -7.522 0.604 1.00 0.00 O ATOM 218 CB LYS A 18 -0.677 -10.022 -0.214 1.00 0.00 C ATOM 219 CG LYS A 18 -1.416 -11.368 -0.232 1.00 0.00 C ATOM 220 CD LYS A 18 -1.683 -12.002 1.148 1.00 0.00 C ATOM 221 CE LYS A 18 -0.419 -12.299 1.967 1.00 0.00 C ATOM 222 NZ LYS A 18 0.081 -11.141 2.740 1.00 0.00 N ATOM 0 H LYS A 18 -3.538 -9.253 0.187 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.706 -9.330 1.494 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.462 -9.708 -1.235 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.281 -10.136 0.293 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.371 -11.231 -0.739 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.836 -12.072 -0.829 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.324 -11.334 1.723 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.236 -12.931 1.006 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.628 -13.119 2.654 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.367 -12.640 1.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.034 -11.350 3.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.119 -10.303 2.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.558 -10.955 3.539 1.00 0.00 H new ATOM 236 N TYR A 19 -1.562 -6.608 1.135 1.00 0.00 N ATOM 237 CA TYR A 19 -1.009 -5.415 1.748 1.00 0.00 C ATOM 238 C TYR A 19 -0.506 -5.818 3.136 1.00 0.00 C ATOM 239 O TYR A 19 -1.132 -6.641 3.804 1.00 0.00 O ATOM 240 CB TYR A 19 -2.100 -4.337 1.853 1.00 0.00 C ATOM 241 CG TYR A 19 -1.852 -3.204 2.840 1.00 0.00 C ATOM 242 CD1 TYR A 19 -1.238 -2.003 2.437 1.00 0.00 C ATOM 243 CD2 TYR A 19 -2.386 -3.296 4.139 1.00 0.00 C ATOM 244 CE1 TYR A 19 -1.253 -0.887 3.299 1.00 0.00 C ATOM 245 CE2 TYR A 19 -2.519 -2.148 4.932 1.00 0.00 C ATOM 246 CZ TYR A 19 -2.013 -0.923 4.477 1.00 0.00 C ATOM 247 OH TYR A 19 -2.250 0.228 5.170 1.00 0.00 O ATOM 0 H TYR A 19 -2.578 -6.600 1.048 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.192 -5.003 1.156 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.243 -3.901 0.864 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.036 -4.826 2.125 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.758 -1.937 1.472 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.695 -4.256 4.527 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.680 -0.006 3.052 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.010 -2.207 5.892 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.005 0.093 5.780 1.00 0.00 H new ATOM 257 N ASN A 20 0.579 -5.201 3.601 1.00 0.00 N ATOM 258 CA ASN A 20 0.834 -5.058 5.028 1.00 0.00 C ATOM 259 C ASN A 20 1.227 -3.614 5.223 1.00 0.00 C ATOM 260 O ASN A 20 2.067 -3.140 4.466 1.00 0.00 O ATOM 261 CB ASN A 20 1.934 -5.981 5.543 1.00 0.00 C ATOM 262 CG ASN A 20 2.175 -5.692 7.024 1.00 0.00 C ATOM 263 OD1 ASN A 20 1.243 -5.702 7.820 1.00 0.00 O ATOM 264 ND2 ASN A 20 3.400 -5.347 7.392 1.00 0.00 N ATOM 0 H ASN A 20 1.297 -4.791 3.004 1.00 0.00 H new ATOM 0 HA ASN A 20 -0.055 -5.338 5.593 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.646 -7.023 5.405 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.852 -5.826 4.975 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.586 -5.081 8.359 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.157 -5.348 6.708 1.00 0.00 H new ATOM 271 N GLN A 21 0.623 -2.932 6.202 1.00 0.00 N ATOM 272 CA GLN A 21 0.915 -1.548 6.539 1.00 0.00 C ATOM 273 C GLN A 21 2.409 -1.268 6.435 1.00 0.00 C ATOM 274 O GLN A 21 2.806 -0.297 5.794 1.00 0.00 O ATOM 275 CB GLN A 21 0.435 -1.279 7.966 1.00 0.00 C ATOM 276 CG GLN A 21 -1.082 -1.095 8.060 1.00 0.00 C ATOM 277 CD GLN A 21 -1.567 -1.052 9.505 1.00 0.00 C ATOM 278 OE1 GLN A 21 -2.397 -1.861 9.910 1.00 0.00 O ATOM 279 NE2 GLN A 21 -1.057 -0.115 10.299 1.00 0.00 N ATOM 0 H GLN A 21 -0.099 -3.344 6.793 1.00 0.00 H new ATOM 0 HA GLN A 21 0.399 -0.892 5.838 1.00 0.00 H new ATOM 0 HB2 GLN A 21 0.736 -2.108 8.607 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.929 -0.385 8.347 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.367 -0.172 7.555 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -1.579 -1.911 7.536 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.369 0.543 9.934 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -1.354 -0.055 11.273 1.00 0.00 H new ATOM 288 N ASP A 22 3.223 -2.136 7.045 1.00 0.00 N ATOM 289 CA ASP A 22 4.671 -2.026 6.990 1.00 0.00 C ATOM 290 C ASP A 22 5.241 -2.995 5.950 1.00 0.00 C ATOM 291 O ASP A 22 5.531 -4.159 6.229 1.00 0.00 O ATOM 292 CB ASP A 22 5.301 -2.114 8.390 1.00 0.00 C ATOM 293 CG ASP A 22 5.489 -3.518 8.930 1.00 0.00 C ATOM 294 OD1 ASP A 22 4.513 -4.092 9.468 1.00 0.00 O ATOM 295 OD2 ASP A 22 6.641 -4.014 8.917 1.00 0.00 O ATOM 0 H ASP A 22 2.889 -2.932 7.589 1.00 0.00 H new ATOM 0 HA ASP A 22 4.950 -1.032 6.640 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.272 -1.619 8.365 1.00 0.00 H new ATOM 0 HB3 ASP A 22 4.676 -1.555 9.087 1.00 0.00 H new ATOM 300 N ALA A 23 5.410 -2.491 4.727 1.00 0.00 N ATOM 301 CA ALA A 23 6.178 -3.105 3.648 1.00 0.00 C ATOM 302 C ALA A 23 7.311 -4.018 4.127 1.00 0.00 C ATOM 303 O ALA A 23 7.453 -5.133 3.633 1.00 0.00 O ATOM 304 CB ALA A 23 6.734 -1.990 2.754 1.00 0.00 C ATOM 0 H ALA A 23 4.995 -1.601 4.451 1.00 0.00 H new ATOM 0 HA ALA A 23 5.499 -3.755 3.096 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.312 -2.430 1.941 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.909 -1.410 2.341 1.00 0.00 H new ATOM 0 HB3 ALA A 23 7.377 -1.337 3.344 1.00 0.00 H new ATOM 310 N THR A 24 8.101 -3.556 5.099 1.00 0.00 N ATOM 311 CA THR A 24 9.177 -4.294 5.740 1.00 0.00 C ATOM 312 C THR A 24 8.816 -5.743 6.089 1.00 0.00 C ATOM 313 O THR A 24 9.639 -6.630 5.878 1.00 0.00 O ATOM 314 CB THR A 24 9.607 -3.497 6.980 1.00 0.00 C ATOM 315 OG1 THR A 24 8.508 -2.764 7.496 1.00 0.00 O ATOM 316 CG2 THR A 24 10.681 -2.476 6.590 1.00 0.00 C ATOM 0 H THR A 24 7.998 -2.613 5.474 1.00 0.00 H new ATOM 0 HA THR A 24 10.002 -4.391 5.035 1.00 0.00 H new ATOM 0 HB THR A 24 9.983 -4.202 7.721 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.021 -3.316 8.143 1.00 0.00 H new ATOM 0 HG21 THR A 24 10.984 -1.912 7.472 1.00 0.00 H new ATOM 0 HG22 THR A 24 11.545 -2.997 6.177 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.279 -1.792 5.843 1.00 0.00 H new ATOM 324 N LYS A 25 7.621 -5.998 6.636 1.00 0.00 N ATOM 325 CA LYS A 25 7.171 -7.345 6.966 1.00 0.00 C ATOM 326 C LYS A 25 6.118 -7.869 5.985 1.00 0.00 C ATOM 327 O LYS A 25 5.454 -8.862 6.275 1.00 0.00 O ATOM 328 CB LYS A 25 6.638 -7.356 8.398 1.00 0.00 C ATOM 329 CG LYS A 25 7.765 -7.155 9.421 1.00 0.00 C ATOM 330 CD LYS A 25 7.303 -7.509 10.845 1.00 0.00 C ATOM 331 CE LYS A 25 5.979 -6.834 11.229 1.00 0.00 C ATOM 332 NZ LYS A 25 6.047 -5.373 11.062 1.00 0.00 N ATOM 0 H LYS A 25 6.942 -5.271 6.860 1.00 0.00 H new ATOM 0 HA LYS A 25 8.024 -8.018 6.884 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.894 -6.568 8.516 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.134 -8.303 8.592 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.619 -7.775 9.150 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.102 -6.119 9.394 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.191 -8.590 10.927 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.075 -7.214 11.556 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.174 -7.234 10.613 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.736 -7.071 12.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.110 -5.010 10.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.345 -4.935 11.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.734 -5.140 10.317 1.00 0.00 H new ATOM 346 N SER A 26 5.977 -7.249 4.814 1.00 0.00 N ATOM 347 CA SER A 26 5.319 -7.926 3.708 1.00 0.00 C ATOM 348 C SER A 26 6.216 -9.065 3.220 1.00 0.00 C ATOM 349 O SER A 26 7.406 -9.131 3.523 1.00 0.00 O ATOM 350 CB SER A 26 5.021 -6.942 2.569 1.00 0.00 C ATOM 351 OG SER A 26 4.326 -7.580 1.510 1.00 0.00 O ATOM 0 H SER A 26 6.302 -6.303 4.613 1.00 0.00 H new ATOM 0 HA SER A 26 4.367 -8.334 4.047 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.427 -6.111 2.949 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.954 -6.522 2.194 1.00 0.00 H new ATOM 0 HG SER A 26 3.671 -8.208 1.880 1.00 0.00 H new ATOM 357 N GLU A 27 5.649 -9.903 2.360 1.00 0.00 N ATOM 358 CA GLU A 27 6.320 -10.936 1.594 1.00 0.00 C ATOM 359 C GLU A 27 6.915 -10.340 0.310 1.00 0.00 C ATOM 360 O GLU A 27 7.224 -11.057 -0.641 1.00 0.00 O ATOM 361 CB GLU A 27 5.330 -12.080 1.327 1.00 0.00 C ATOM 362 CG GLU A 27 3.962 -11.618 0.802 1.00 0.00 C ATOM 363 CD GLU A 27 3.061 -11.084 1.906 1.00 0.00 C ATOM 364 OE1 GLU A 27 2.501 -11.914 2.653 1.00 0.00 O ATOM 365 OE2 GLU A 27 2.947 -9.841 2.012 1.00 0.00 O ATOM 0 H GLU A 27 4.647 -9.874 2.170 1.00 0.00 H new ATOM 0 HA GLU A 27 7.158 -11.350 2.155 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.771 -12.766 0.604 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.182 -12.641 2.250 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.109 -10.842 0.051 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.467 -12.453 0.306 1.00 0.00 H new ATOM 372 N ARG A 28 7.103 -9.018 0.274 1.00 0.00 N ATOM 373 CA ARG A 28 7.543 -8.301 -0.903 1.00 0.00 C ATOM 374 C ARG A 28 8.871 -8.822 -1.444 1.00 0.00 C ATOM 375 O ARG A 28 9.019 -9.022 -2.645 1.00 0.00 O ATOM 376 CB ARG A 28 7.567 -6.803 -0.603 1.00 0.00 C ATOM 377 CG ARG A 28 8.457 -6.328 0.550 1.00 0.00 C ATOM 378 CD ARG A 28 8.525 -4.801 0.497 1.00 0.00 C ATOM 379 NE ARG A 28 9.509 -4.281 1.461 1.00 0.00 N ATOM 380 CZ ARG A 28 9.853 -2.993 1.602 1.00 0.00 C ATOM 381 NH1 ARG A 28 9.383 -2.053 0.778 1.00 0.00 N ATOM 382 NH2 ARG A 28 10.746 -2.626 2.525 1.00 0.00 N ATOM 0 H ARG A 28 6.948 -8.415 1.082 1.00 0.00 H new ATOM 0 HA ARG A 28 6.829 -8.477 -1.707 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.883 -6.284 -1.508 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.546 -6.485 -0.393 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.051 -6.658 1.506 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.455 -6.757 0.463 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.793 -4.480 -0.510 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.542 -4.382 0.714 1.00 0.00 H new ATOM 0 HE ARG A 28 9.967 -4.957 2.072 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.748 -2.309 0.022 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.659 -1.079 0.905 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.172 -3.328 3.130 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.002 -1.644 2.625 1.00 0.00 H new ATOM 396 N VAL A 29 9.825 -9.068 -0.549 1.00 0.00 N ATOM 397 CA VAL A 29 11.111 -9.685 -0.854 1.00 0.00 C ATOM 398 C VAL A 29 10.914 -11.061 -1.494 1.00 0.00 C ATOM 399 O VAL A 29 11.624 -11.417 -2.429 1.00 0.00 O ATOM 400 CB VAL A 29 11.947 -9.722 0.440 1.00 0.00 C ATOM 401 CG1 VAL A 29 12.668 -11.048 0.708 1.00 0.00 C ATOM 402 CG2 VAL A 29 12.966 -8.580 0.470 1.00 0.00 C ATOM 0 H VAL A 29 9.720 -8.836 0.439 1.00 0.00 H new ATOM 0 HA VAL A 29 11.659 -9.099 -1.592 1.00 0.00 H new ATOM 0 HB VAL A 29 11.213 -9.605 1.238 1.00 0.00 H new ATOM 0 HG11 VAL A 29 13.229 -10.975 1.640 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.935 -11.851 0.787 1.00 0.00 H new ATOM 0 HG13 VAL A 29 13.353 -11.262 -0.112 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.542 -8.630 1.394 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.639 -8.671 -0.383 1.00 0.00 H new ATOM 0 HG23 VAL A 29 12.443 -7.625 0.420 1.00 0.00 H new ATOM 412 N ALA A 30 9.954 -11.836 -0.985 1.00 0.00 N ATOM 413 CA ALA A 30 9.668 -13.169 -1.502 1.00 0.00 C ATOM 414 C ALA A 30 9.101 -13.071 -2.917 1.00 0.00 C ATOM 415 O ALA A 30 9.539 -13.781 -3.820 1.00 0.00 O ATOM 416 CB ALA A 30 8.709 -13.917 -0.568 1.00 0.00 C ATOM 0 H ALA A 30 9.357 -11.556 -0.207 1.00 0.00 H new ATOM 0 HA ALA A 30 10.597 -13.738 -1.545 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.508 -14.909 -0.972 1.00 0.00 H new ATOM 0 HB2 ALA A 30 9.162 -14.011 0.419 1.00 0.00 H new ATOM 0 HB3 ALA A 30 7.774 -13.363 -0.486 1.00 0.00 H new ATOM 422 N ALA A 31 8.117 -12.190 -3.107 1.00 0.00 N ATOM 423 CA ALA A 31 7.492 -11.968 -4.403 1.00 0.00 C ATOM 424 C ALA A 31 8.494 -11.406 -5.416 1.00 0.00 C ATOM 425 O ALA A 31 8.491 -11.811 -6.575 1.00 0.00 O ATOM 426 CB ALA A 31 6.304 -11.020 -4.233 1.00 0.00 C ATOM 0 H ALA A 31 7.733 -11.611 -2.361 1.00 0.00 H new ATOM 0 HA ALA A 31 7.141 -12.924 -4.792 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.832 -10.850 -5.201 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.580 -11.463 -3.549 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.652 -10.070 -3.828 1.00 0.00 H new ATOM 432 N ALA A 32 9.315 -10.447 -4.975 1.00 0.00 N ATOM 433 CA ALA A 32 10.310 -9.740 -5.772 1.00 0.00 C ATOM 434 C ALA A 32 9.768 -9.335 -7.145 1.00 0.00 C ATOM 435 O ALA A 32 10.314 -9.722 -8.176 1.00 0.00 O ATOM 436 CB ALA A 32 11.592 -10.574 -5.878 1.00 0.00 C ATOM 0 H ALA A 32 9.299 -10.131 -4.005 1.00 0.00 H new ATOM 0 HA ALA A 32 10.554 -8.809 -5.261 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.328 -10.036 -6.476 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.994 -10.751 -4.881 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.367 -11.529 -6.353 1.00 0.00 H new ATOM 442 N ARG A 33 8.699 -8.530 -7.164 1.00 0.00 N ATOM 443 CA ARG A 33 8.164 -8.025 -8.424 1.00 0.00 C ATOM 444 C ARG A 33 9.251 -7.287 -9.214 1.00 0.00 C ATOM 445 O ARG A 33 10.098 -6.638 -8.600 1.00 0.00 O ATOM 446 CB ARG A 33 6.990 -7.071 -8.187 1.00 0.00 C ATOM 447 CG ARG A 33 5.675 -7.820 -8.029 1.00 0.00 C ATOM 448 CD ARG A 33 4.531 -6.813 -8.153 1.00 0.00 C ATOM 449 NE ARG A 33 3.881 -6.475 -6.888 1.00 0.00 N ATOM 450 CZ ARG A 33 4.239 -5.619 -5.927 1.00 0.00 C ATOM 451 NH1 ARG A 33 5.377 -4.943 -6.016 1.00 0.00 N ATOM 452 NH2 ARG A 33 3.415 -5.395 -4.905 1.00 0.00 N ATOM 0 H ARG A 33 8.197 -8.221 -6.332 1.00 0.00 H new ATOM 0 HA ARG A 33 7.814 -8.885 -8.995 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.179 -6.477 -7.293 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.913 -6.375 -9.022 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.584 -8.593 -8.792 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.637 -8.321 -7.062 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.916 -5.899 -8.605 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.782 -7.215 -8.836 1.00 0.00 H new ATOM 0 HE ARG A 33 3.010 -6.975 -6.710 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.987 -5.075 -6.823 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.642 -4.291 -5.277 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.517 -5.876 -4.859 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.682 -4.743 -4.168 1.00 0.00 H new ATOM 466 N PRO A 34 9.211 -7.324 -10.555 1.00 0.00 N ATOM 467 CA PRO A 34 10.031 -6.453 -11.378 1.00 0.00 C ATOM 468 C PRO A 34 9.573 -5.000 -11.198 1.00 0.00 C ATOM 469 O PRO A 34 8.479 -4.746 -10.692 1.00 0.00 O ATOM 470 CB PRO A 34 9.820 -6.949 -12.811 1.00 0.00 C ATOM 471 CG PRO A 34 8.393 -7.496 -12.781 1.00 0.00 C ATOM 472 CD PRO A 34 8.272 -8.076 -11.372 1.00 0.00 C ATOM 0 HA PRO A 34 11.088 -6.478 -11.112 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.928 -6.143 -13.537 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.542 -7.720 -13.081 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.657 -6.712 -12.958 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.237 -8.258 -13.545 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.255 -7.975 -10.993 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.511 -9.139 -11.365 1.00 0.00 H new ATOM 480 N GLY A 35 10.411 -4.046 -11.613 1.00 0.00 N ATOM 481 CA GLY A 35 10.162 -2.617 -11.469 1.00 0.00 C ATOM 482 C GLY A 35 11.350 -1.970 -10.766 1.00 0.00 C ATOM 483 O GLY A 35 12.080 -1.187 -11.364 1.00 0.00 O ATOM 0 H GLY A 35 11.300 -4.255 -12.068 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.011 -2.162 -12.448 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.250 -2.450 -10.896 1.00 0.00 H new ATOM 487 N LEU A 36 11.531 -2.315 -9.491 1.00 0.00 N ATOM 488 CA LEU A 36 12.558 -1.808 -8.587 1.00 0.00 C ATOM 489 C LEU A 36 12.724 -2.902 -7.523 1.00 0.00 C ATOM 490 O LEU A 36 11.874 -3.791 -7.458 1.00 0.00 O ATOM 491 CB LEU A 36 12.093 -0.463 -7.992 1.00 0.00 C ATOM 492 CG LEU A 36 13.046 0.732 -8.159 1.00 0.00 C ATOM 493 CD1 LEU A 36 13.356 1.066 -9.623 1.00 0.00 C ATOM 494 CD2 LEU A 36 12.408 1.959 -7.498 1.00 0.00 C ATOM 0 H LEU A 36 10.926 -2.998 -9.036 1.00 0.00 H new ATOM 0 HA LEU A 36 13.512 -1.608 -9.075 1.00 0.00 H new ATOM 0 HB2 LEU A 36 11.137 -0.202 -8.446 1.00 0.00 H new ATOM 0 HB3 LEU A 36 11.911 -0.607 -6.927 1.00 0.00 H new ATOM 0 HG LEU A 36 13.991 0.459 -7.689 1.00 0.00 H new ATOM 0 HD11 LEU A 36 14.034 1.919 -9.666 1.00 0.00 H new ATOM 0 HD12 LEU A 36 13.824 0.206 -10.101 1.00 0.00 H new ATOM 0 HD13 LEU A 36 12.431 1.311 -10.144 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.071 2.817 -7.607 1.00 0.00 H new ATOM 0 HD22 LEU A 36 11.453 2.175 -7.977 1.00 0.00 H new ATOM 0 HD23 LEU A 36 12.245 1.758 -6.439 1.00 0.00 H new ATOM 506 N PRO A 37 13.789 -2.897 -6.711 1.00 0.00 N ATOM 507 CA PRO A 37 14.080 -3.986 -5.796 1.00 0.00 C ATOM 508 C PRO A 37 13.079 -3.945 -4.635 1.00 0.00 C ATOM 509 O PRO A 37 12.556 -2.873 -4.320 1.00 0.00 O ATOM 510 CB PRO A 37 15.534 -3.773 -5.371 1.00 0.00 C ATOM 511 CG PRO A 37 15.748 -2.265 -5.509 1.00 0.00 C ATOM 512 CD PRO A 37 14.710 -1.796 -6.532 1.00 0.00 C ATOM 0 HA PRO A 37 13.975 -4.978 -6.234 1.00 0.00 H new ATOM 0 HB2 PRO A 37 15.703 -4.107 -4.347 1.00 0.00 H new ATOM 0 HB3 PRO A 37 16.221 -4.333 -6.006 1.00 0.00 H new ATOM 0 HG2 PRO A 37 15.612 -1.760 -4.553 1.00 0.00 H new ATOM 0 HG3 PRO A 37 16.760 -2.042 -5.846 1.00 0.00 H new ATOM 0 HD2 PRO A 37 14.189 -0.907 -6.177 1.00 0.00 H new ATOM 0 HD3 PRO A 37 15.187 -1.531 -7.476 1.00 0.00 H new ATOM 520 N PRO A 38 12.767 -5.098 -4.015 1.00 0.00 N ATOM 521 CA PRO A 38 11.602 -5.251 -3.158 1.00 0.00 C ATOM 522 C PRO A 38 11.564 -4.196 -2.063 1.00 0.00 C ATOM 523 O PRO A 38 10.518 -3.605 -1.814 1.00 0.00 O ATOM 524 CB PRO A 38 11.618 -6.688 -2.622 1.00 0.00 C ATOM 525 CG PRO A 38 13.032 -7.189 -2.917 1.00 0.00 C ATOM 526 CD PRO A 38 13.513 -6.341 -4.093 1.00 0.00 C ATOM 0 HA PRO A 38 10.682 -5.089 -3.720 1.00 0.00 H new ATOM 0 HB2 PRO A 38 11.401 -6.716 -1.554 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.867 -7.305 -3.116 1.00 0.00 H new ATOM 0 HG2 PRO A 38 13.683 -7.068 -2.051 1.00 0.00 H new ATOM 0 HG3 PRO A 38 13.031 -8.249 -3.169 1.00 0.00 H new ATOM 0 HD2 PRO A 38 14.586 -6.158 -4.030 1.00 0.00 H new ATOM 0 HD3 PRO A 38 13.331 -6.848 -5.041 1.00 0.00 H new ATOM 534 N GLU A 39 12.700 -3.892 -1.440 1.00 0.00 N ATOM 535 CA GLU A 39 12.695 -2.949 -0.343 1.00 0.00 C ATOM 536 C GLU A 39 12.259 -1.529 -0.738 1.00 0.00 C ATOM 537 O GLU A 39 11.659 -0.820 0.081 1.00 0.00 O ATOM 538 CB GLU A 39 13.965 -3.088 0.493 1.00 0.00 C ATOM 539 CG GLU A 39 14.031 -4.507 1.102 1.00 0.00 C ATOM 540 CD GLU A 39 12.852 -4.778 2.039 1.00 0.00 C ATOM 541 OE1 GLU A 39 12.800 -4.136 3.110 1.00 0.00 O ATOM 542 OE2 GLU A 39 11.899 -5.470 1.619 1.00 0.00 O ATOM 0 H GLU A 39 13.614 -4.279 -1.675 1.00 0.00 H new ATOM 0 HA GLU A 39 11.889 -3.214 0.341 1.00 0.00 H new ATOM 0 HB2 GLU A 39 14.843 -2.906 -0.127 1.00 0.00 H new ATOM 0 HB3 GLU A 39 13.974 -2.340 1.286 1.00 0.00 H new ATOM 0 HG2 GLU A 39 14.036 -5.246 0.301 1.00 0.00 H new ATOM 0 HG3 GLU A 39 14.966 -4.624 1.650 1.00 0.00 H new ATOM 549 N GLU A 40 12.435 -1.149 -2.008 1.00 0.00 N ATOM 550 CA GLU A 40 11.927 0.112 -2.530 1.00 0.00 C ATOM 551 C GLU A 40 10.466 0.012 -2.988 1.00 0.00 C ATOM 552 O GLU A 40 9.876 1.027 -3.352 1.00 0.00 O ATOM 553 CB GLU A 40 12.799 0.584 -3.691 1.00 0.00 C ATOM 554 CG GLU A 40 14.256 0.813 -3.277 1.00 0.00 C ATOM 555 CD GLU A 40 15.046 1.394 -4.442 1.00 0.00 C ATOM 556 OE1 GLU A 40 14.610 2.456 -4.936 1.00 0.00 O ATOM 557 OE2 GLU A 40 16.042 0.752 -4.834 1.00 0.00 O ATOM 0 H GLU A 40 12.934 -1.711 -2.698 1.00 0.00 H new ATOM 0 HA GLU A 40 11.964 0.835 -1.715 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.764 -0.156 -4.491 1.00 0.00 H new ATOM 0 HB3 GLU A 40 12.390 1.510 -4.095 1.00 0.00 H new ATOM 0 HG2 GLU A 40 14.298 1.491 -2.425 1.00 0.00 H new ATOM 0 HG3 GLU A 40 14.704 -0.128 -2.957 1.00 0.00 H new ATOM 564 N GLN A 41 9.859 -1.175 -2.990 1.00 0.00 N ATOM 565 CA GLN A 41 8.472 -1.346 -3.393 1.00 0.00 C ATOM 566 C GLN A 41 7.570 -0.963 -2.225 1.00 0.00 C ATOM 567 O GLN A 41 7.635 -1.592 -1.166 1.00 0.00 O ATOM 568 CB GLN A 41 8.209 -2.797 -3.811 1.00 0.00 C ATOM 569 CG GLN A 41 9.093 -3.193 -4.999 1.00 0.00 C ATOM 570 CD GLN A 41 8.821 -4.606 -5.495 1.00 0.00 C ATOM 571 OE1 GLN A 41 7.911 -5.282 -5.020 1.00 0.00 O ATOM 572 NE2 GLN A 41 9.609 -5.052 -6.461 1.00 0.00 N ATOM 0 H GLN A 41 10.319 -2.042 -2.712 1.00 0.00 H new ATOM 0 HA GLN A 41 8.261 -0.704 -4.248 1.00 0.00 H new ATOM 0 HB2 GLN A 41 8.403 -3.463 -2.970 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.159 -2.918 -4.078 1.00 0.00 H new ATOM 0 HG2 GLN A 41 8.932 -2.489 -5.816 1.00 0.00 H new ATOM 0 HG3 GLN A 41 10.141 -3.110 -4.709 1.00 0.00 H new ATOM 0 HE21 GLN A 41 10.353 -4.458 -6.827 1.00 0.00 H new ATOM 0 HE22 GLN A 41 9.472 -5.989 -6.839 1.00 0.00 H new ATOM 581 N HIS A 42 6.735 0.062 -2.407 1.00 0.00 N ATOM 582 CA HIS A 42 5.740 0.477 -1.431 1.00 0.00 C ATOM 583 C HIS A 42 4.692 1.349 -2.137 1.00 0.00 C ATOM 584 O HIS A 42 4.922 1.763 -3.277 1.00 0.00 O ATOM 585 CB HIS A 42 6.403 1.132 -0.198 1.00 0.00 C ATOM 586 CG HIS A 42 7.802 1.669 -0.343 1.00 0.00 C ATOM 587 ND1 HIS A 42 8.238 2.508 -1.343 1.00 0.00 N ATOM 588 CD2 HIS A 42 8.841 1.460 0.521 1.00 0.00 C ATOM 589 CE1 HIS A 42 9.530 2.794 -1.108 1.00 0.00 C ATOM 590 NE2 HIS A 42 9.922 2.160 0.016 1.00 0.00 N ATOM 0 H HIS A 42 6.736 0.633 -3.252 1.00 0.00 H new ATOM 0 HA HIS A 42 5.214 -0.386 -1.024 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.764 1.953 0.127 1.00 0.00 H new ATOM 0 HB3 HIS A 42 6.411 0.396 0.606 1.00 0.00 H new ATOM 0 HD1 HIS A 42 7.679 2.852 -2.124 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.821 0.865 1.422 1.00 0.00 H new ATOM 0 HE1 HIS A 42 10.153 3.429 -1.720 1.00 0.00 H new ATOM 599 N CYS A 43 3.551 1.612 -1.484 1.00 0.00 N ATOM 600 CA CYS A 43 2.454 2.411 -2.035 1.00 0.00 C ATOM 601 C CYS A 43 2.976 3.783 -2.502 1.00 0.00 C ATOM 602 O CYS A 43 2.562 4.315 -3.529 1.00 0.00 O ATOM 603 CB CYS A 43 1.324 2.550 -1.037 1.00 0.00 C ATOM 604 SG CYS A 43 0.464 0.980 -0.669 1.00 0.00 S ATOM 0 H CYS A 43 3.364 1.268 -0.542 1.00 0.00 H new ATOM 0 HA CYS A 43 2.049 1.892 -2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.721 2.962 -0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.600 3.268 -1.421 1.00 0.00 H new ATOM 609 N ALA A 44 3.933 4.346 -1.757 1.00 0.00 N ATOM 610 CA ALA A 44 4.640 5.587 -2.055 1.00 0.00 C ATOM 611 C ALA A 44 4.939 5.744 -3.549 1.00 0.00 C ATOM 612 O ALA A 44 4.727 6.813 -4.119 1.00 0.00 O ATOM 613 CB ALA A 44 5.946 5.627 -1.254 1.00 0.00 C ATOM 0 H ALA A 44 4.249 3.922 -0.885 1.00 0.00 H new ATOM 0 HA ALA A 44 3.993 6.417 -1.769 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.479 6.552 -1.473 1.00 0.00 H new ATOM 0 HB2 ALA A 44 5.721 5.581 -0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 44 6.569 4.776 -1.530 1.00 0.00 H new ATOM 619 N ASN A 45 5.447 4.677 -4.170 1.00 0.00 N ATOM 620 CA ASN A 45 5.823 4.628 -5.576 1.00 0.00 C ATOM 621 C ASN A 45 4.975 3.590 -6.309 1.00 0.00 C ATOM 622 O ASN A 45 5.502 2.839 -7.130 1.00 0.00 O ATOM 623 CB ASN A 45 7.337 4.378 -5.726 1.00 0.00 C ATOM 624 CG ASN A 45 7.862 3.145 -4.985 1.00 0.00 C ATOM 625 OD1 ASN A 45 7.379 2.788 -3.914 1.00 0.00 O ATOM 626 ND2 ASN A 45 8.914 2.512 -5.489 1.00 0.00 N ATOM 0 H ASN A 45 5.612 3.794 -3.686 1.00 0.00 H new ATOM 0 HA ASN A 45 5.621 5.593 -6.040 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.570 4.274 -6.786 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.873 5.256 -5.366 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.325 1.725 -4.986 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.312 2.812 -6.379 1.00 0.00 H new ATOM 633 N CYS A 46 3.662 3.592 -6.051 1.00 0.00 N ATOM 634 CA CYS A 46 2.679 2.734 -6.701 1.00 0.00 C ATOM 635 C CYS A 46 1.825 3.506 -7.721 1.00 0.00 C ATOM 636 O CYS A 46 1.452 4.666 -7.513 1.00 0.00 O ATOM 637 CB CYS A 46 1.819 2.128 -5.634 1.00 0.00 C ATOM 638 SG CYS A 46 0.632 0.996 -6.359 1.00 0.00 S ATOM 0 H CYS A 46 3.246 4.215 -5.359 1.00 0.00 H new ATOM 0 HA CYS A 46 3.195 1.955 -7.263 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.442 1.599 -4.912 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.296 2.914 -5.089 1.00 0.00 H new ATOM 643 N GLN A 47 1.530 2.868 -8.854 1.00 0.00 N ATOM 644 CA GLN A 47 0.704 3.447 -9.892 1.00 0.00 C ATOM 645 C GLN A 47 -0.709 3.693 -9.360 1.00 0.00 C ATOM 646 O GLN A 47 -1.292 2.847 -8.686 1.00 0.00 O ATOM 647 CB GLN A 47 0.717 2.563 -11.146 1.00 0.00 C ATOM 648 CG GLN A 47 0.332 3.395 -12.371 1.00 0.00 C ATOM 649 CD GLN A 47 0.360 2.593 -13.666 1.00 0.00 C ATOM 650 OE1 GLN A 47 0.056 1.406 -13.685 1.00 0.00 O ATOM 651 NE2 GLN A 47 0.731 3.236 -14.770 1.00 0.00 N ATOM 0 H GLN A 47 1.864 1.929 -9.070 1.00 0.00 H new ATOM 0 HA GLN A 47 1.113 4.414 -10.186 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.707 2.129 -11.286 1.00 0.00 H new ATOM 0 HB3 GLN A 47 0.020 1.734 -11.025 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.667 3.805 -12.225 1.00 0.00 H new ATOM 0 HG3 GLN A 47 1.014 4.241 -12.459 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.979 4.224 -14.726 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.768 2.741 -15.661 1.00 0.00 H new ATOM 660 N PHE A 48 -1.241 4.881 -9.635 1.00 0.00 N ATOM 661 CA PHE A 48 -2.569 5.325 -9.238 1.00 0.00 C ATOM 662 C PHE A 48 -2.657 5.668 -7.749 1.00 0.00 C ATOM 663 O PHE A 48 -3.733 6.041 -7.290 1.00 0.00 O ATOM 664 CB PHE A 48 -3.665 4.327 -9.642 1.00 0.00 C ATOM 665 CG PHE A 48 -3.519 3.715 -11.023 1.00 0.00 C ATOM 666 CD1 PHE A 48 -3.653 4.516 -12.171 1.00 0.00 C ATOM 667 CD2 PHE A 48 -3.178 2.356 -11.155 1.00 0.00 C ATOM 668 CE1 PHE A 48 -3.421 3.965 -13.445 1.00 0.00 C ATOM 669 CE2 PHE A 48 -2.922 1.813 -12.425 1.00 0.00 C ATOM 670 CZ PHE A 48 -3.050 2.615 -13.571 1.00 0.00 C ATOM 0 H PHE A 48 -0.733 5.590 -10.164 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.748 6.248 -9.790 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -3.686 3.522 -8.908 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -4.629 4.833 -9.589 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -3.934 5.554 -12.075 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -3.113 1.729 -10.278 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.528 4.580 -14.326 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -2.627 0.779 -12.520 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.864 2.195 -14.548 1.00 0.00 H new ATOM 680 N MET A 49 -1.563 5.577 -6.982 1.00 0.00 N ATOM 681 CA MET A 49 -1.578 6.058 -5.608 1.00 0.00 C ATOM 682 C MET A 49 -1.693 7.584 -5.628 1.00 0.00 C ATOM 683 O MET A 49 -0.926 8.240 -6.342 1.00 0.00 O ATOM 684 CB MET A 49 -0.332 5.563 -4.870 1.00 0.00 C ATOM 685 CG MET A 49 -0.419 5.805 -3.357 1.00 0.00 C ATOM 686 SD MET A 49 -0.182 7.505 -2.775 1.00 0.00 S ATOM 687 CE MET A 49 1.521 7.814 -3.279 1.00 0.00 C ATOM 0 H MET A 49 -0.674 5.181 -7.289 1.00 0.00 H new ATOM 0 HA MET A 49 -2.437 5.665 -5.064 1.00 0.00 H new ATOM 0 HB2 MET A 49 -0.200 4.498 -5.059 1.00 0.00 H new ATOM 0 HB3 MET A 49 0.548 6.069 -5.267 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.397 5.464 -3.016 1.00 0.00 H new ATOM 0 HG3 MET A 49 0.325 5.175 -2.871 1.00 0.00 H new ATOM 0 HE1 MET A 49 1.955 8.585 -2.642 1.00 0.00 H new ATOM 0 HE2 MET A 49 2.101 6.896 -3.184 1.00 0.00 H new ATOM 0 HE3 MET A 49 1.538 8.149 -4.316 1.00 0.00 H new ATOM 697 N GLN A 50 -2.660 8.116 -4.875 1.00 0.00 N ATOM 698 CA GLN A 50 -3.035 9.516 -4.793 1.00 0.00 C ATOM 699 C GLN A 50 -2.611 10.073 -3.432 1.00 0.00 C ATOM 700 O GLN A 50 -3.065 9.611 -2.382 1.00 0.00 O ATOM 701 CB GLN A 50 -4.555 9.657 -4.945 1.00 0.00 C ATOM 702 CG GLN A 50 -5.102 8.940 -6.186 1.00 0.00 C ATOM 703 CD GLN A 50 -6.617 9.064 -6.309 1.00 0.00 C ATOM 704 OE1 GLN A 50 -7.231 9.965 -5.747 1.00 0.00 O ATOM 705 NE2 GLN A 50 -7.242 8.146 -7.041 1.00 0.00 N ATOM 0 H GLN A 50 -3.236 7.533 -4.268 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.540 10.069 -5.591 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -5.042 9.256 -4.056 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.813 10.715 -5.000 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.633 9.355 -7.078 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -4.829 7.886 -6.143 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -6.707 7.407 -7.498 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.256 8.181 -7.146 1.00 0.00 H new ATOM 714 N ALA A 51 -1.755 11.096 -3.449 1.00 0.00 N ATOM 715 CA ALA A 51 -1.297 11.742 -2.233 1.00 0.00 C ATOM 716 C ALA A 51 -2.341 12.692 -1.665 1.00 0.00 C ATOM 717 O ALA A 51 -2.486 12.799 -0.450 1.00 0.00 O ATOM 718 CB ALA A 51 0.009 12.479 -2.461 1.00 0.00 C ATOM 0 H ALA A 51 -1.366 11.493 -4.304 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.130 10.951 -1.502 1.00 0.00 H new ATOM 0 HB1 ALA A 51 0.327 12.953 -1.532 1.00 0.00 H new ATOM 0 HB2 ALA A 51 0.773 11.773 -2.788 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -0.132 13.241 -3.227 1.00 0.00 H new ATOM 724 N ASP A 52 -3.032 13.387 -2.570 1.00 0.00 N ATOM 725 CA ASP A 52 -4.034 14.397 -2.273 1.00 0.00 C ATOM 726 C ASP A 52 -5.090 13.854 -1.317 1.00 0.00 C ATOM 727 O ASP A 52 -5.524 14.542 -0.395 1.00 0.00 O ATOM 728 CB ASP A 52 -4.698 14.807 -3.596 1.00 0.00 C ATOM 729 CG ASP A 52 -5.946 15.650 -3.359 1.00 0.00 C ATOM 730 OD1 ASP A 52 -7.014 15.032 -3.154 1.00 0.00 O ATOM 731 OD2 ASP A 52 -5.804 16.889 -3.393 1.00 0.00 O ATOM 0 H ASP A 52 -2.898 13.251 -3.572 1.00 0.00 H new ATOM 0 HA ASP A 52 -3.559 15.253 -1.794 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -3.987 15.370 -4.201 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -4.963 13.915 -4.163 1.00 0.00 H new ATOM 736 N ALA A 53 -5.491 12.612 -1.603 1.00 0.00 N ATOM 737 CA ALA A 53 -6.770 12.011 -1.265 1.00 0.00 C ATOM 738 C ALA A 53 -7.326 12.511 0.064 1.00 0.00 C ATOM 739 O ALA A 53 -6.940 12.007 1.116 1.00 0.00 O ATOM 740 CB ALA A 53 -6.605 10.496 -1.266 1.00 0.00 C ATOM 0 H ALA A 53 -4.887 11.964 -2.109 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.503 12.308 -2.015 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -7.556 10.026 -1.014 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.288 10.165 -2.255 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -5.853 10.211 -0.530 1.00 0.00 H new ATOM 746 N ALA A 54 -8.215 13.506 0.000 1.00 0.00 N ATOM 747 CA ALA A 54 -8.707 14.247 1.155 1.00 0.00 C ATOM 748 C ALA A 54 -8.994 13.332 2.349 1.00 0.00 C ATOM 749 O ALA A 54 -9.840 12.443 2.267 1.00 0.00 O ATOM 750 CB ALA A 54 -9.952 15.049 0.783 1.00 0.00 C ATOM 0 H ALA A 54 -8.620 13.823 -0.881 1.00 0.00 H new ATOM 0 HA ALA A 54 -7.918 14.935 1.459 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.307 15.596 1.656 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.707 15.753 -0.012 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -10.732 14.370 0.439 1.00 0.00 H new ATOM 756 N GLY A 55 -8.261 13.549 3.442 1.00 0.00 N ATOM 757 CA GLY A 55 -8.211 12.652 4.591 1.00 0.00 C ATOM 758 C GLY A 55 -6.793 12.120 4.809 1.00 0.00 C ATOM 759 O GLY A 55 -6.421 11.811 5.938 1.00 0.00 O ATOM 0 H GLY A 55 -7.672 14.374 3.553 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -8.547 13.180 5.484 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -8.896 11.819 4.437 1.00 0.00 H new ATOM 763 N ALA A 56 -6.006 12.014 3.732 1.00 0.00 N ATOM 764 CA ALA A 56 -4.594 11.662 3.741 1.00 0.00 C ATOM 765 C ALA A 56 -3.842 12.455 4.818 1.00 0.00 C ATOM 766 O ALA A 56 -4.045 13.661 4.946 1.00 0.00 O ATOM 767 CB ALA A 56 -4.019 11.938 2.347 1.00 0.00 C ATOM 0 H ALA A 56 -6.359 12.180 2.790 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.476 10.605 3.981 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.960 11.680 2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.549 11.336 1.609 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.139 12.994 2.107 1.00 0.00 H new ATOM 773 N THR A 57 -2.997 11.775 5.602 1.00 0.00 N ATOM 774 CA THR A 57 -2.388 12.340 6.804 1.00 0.00 C ATOM 775 C THR A 57 -0.886 12.557 6.609 1.00 0.00 C ATOM 776 O THR A 57 -0.456 13.013 5.549 1.00 0.00 O ATOM 777 CB THR A 57 -2.724 11.469 8.024 1.00 0.00 C ATOM 778 OG1 THR A 57 -2.053 10.236 7.900 1.00 0.00 O ATOM 779 CG2 THR A 57 -4.225 11.209 8.166 1.00 0.00 C ATOM 0 H THR A 57 -2.717 10.812 5.416 1.00 0.00 H new ATOM 0 HA THR A 57 -2.809 13.327 6.994 1.00 0.00 H new ATOM 0 HB THR A 57 -2.401 12.008 8.915 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.454 10.111 8.665 1.00 0.00 H new ATOM 0 HG21 THR A 57 -4.405 10.589 9.044 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.750 12.158 8.278 1.00 0.00 H new ATOM 0 HG23 THR A 57 -4.591 10.695 7.277 1.00 0.00 H new ATOM 787 N ASP A 58 -0.076 12.180 7.602 1.00 0.00 N ATOM 788 CA ASP A 58 1.335 12.046 7.570 1.00 0.00 C ATOM 789 C ASP A 58 1.654 10.833 6.699 1.00 0.00 C ATOM 790 O ASP A 58 2.055 10.976 5.541 1.00 0.00 O ATOM 791 CB ASP A 58 1.785 11.840 9.030 1.00 0.00 C ATOM 792 CG ASP A 58 0.928 11.019 9.991 1.00 0.00 C ATOM 793 OD1 ASP A 58 0.019 10.285 9.526 1.00 0.00 O ATOM 794 OD2 ASP A 58 1.193 11.057 11.210 1.00 0.00 O ATOM 0 H ASP A 58 -0.452 11.946 8.521 1.00 0.00 H new ATOM 0 HA ASP A 58 1.849 12.913 7.155 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.772 11.377 9.002 1.00 0.00 H new ATOM 0 HB3 ASP A 58 1.909 12.829 9.472 1.00 0.00 H new ATOM 799 N GLU A 59 1.422 9.631 7.224 1.00 0.00 N ATOM 800 CA GLU A 59 1.875 8.411 6.609 1.00 0.00 C ATOM 801 C GLU A 59 0.832 7.919 5.622 1.00 0.00 C ATOM 802 O GLU A 59 1.113 7.019 4.835 1.00 0.00 O ATOM 803 CB GLU A 59 2.003 7.343 7.684 1.00 0.00 C ATOM 804 CG GLU A 59 2.881 7.640 8.895 1.00 0.00 C ATOM 805 CD GLU A 59 2.621 6.551 9.925 1.00 0.00 C ATOM 806 OE1 GLU A 59 2.730 5.368 9.533 1.00 0.00 O ATOM 807 OE2 GLU A 59 2.204 6.924 11.044 1.00 0.00 O ATOM 0 H GLU A 59 0.910 9.489 8.094 1.00 0.00 H new ATOM 0 HA GLU A 59 2.825 8.596 6.108 1.00 0.00 H new ATOM 0 HB2 GLU A 59 1.001 7.115 8.047 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.384 6.438 7.211 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.933 7.656 8.611 1.00 0.00 H new ATOM 0 HG3 GLU A 59 2.647 8.622 9.307 1.00 0.00 H new ATOM 814 N TRP A 60 -0.399 8.429 5.729 1.00 0.00 N ATOM 815 CA TRP A 60 -1.523 7.740 5.142 1.00 0.00 C ATOM 816 C TRP A 60 -1.952 8.478 3.887 1.00 0.00 C ATOM 817 O TRP A 60 -1.967 9.713 3.890 1.00 0.00 O ATOM 818 CB TRP A 60 -2.598 7.577 6.206 1.00 0.00 C ATOM 819 CG TRP A 60 -2.162 6.740 7.373 1.00 0.00 C ATOM 820 CD1 TRP A 60 -1.461 7.170 8.445 1.00 0.00 C ATOM 821 CD2 TRP A 60 -2.351 5.309 7.583 1.00 0.00 C ATOM 822 NE1 TRP A 60 -1.205 6.118 9.289 1.00 0.00 N ATOM 823 CE2 TRP A 60 -1.781 4.962 8.839 1.00 0.00 C ATOM 824 CE3 TRP A 60 -2.965 4.270 6.857 1.00 0.00 C ATOM 825 CZ2 TRP A 60 -1.879 3.682 9.391 1.00 0.00 C ATOM 826 CZ3 TRP A 60 -3.004 2.960 7.369 1.00 0.00 C ATOM 827 CH2 TRP A 60 -2.539 2.683 8.667 1.00 0.00 C ATOM 0 H TRP A 60 -0.627 9.300 6.209 1.00 0.00 H new ATOM 0 HA TRP A 60 -1.275 6.731 4.813 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -2.894 8.562 6.566 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -3.480 7.124 5.754 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -1.148 8.190 8.613 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -0.654 6.190 10.145 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -3.411 4.481 5.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -1.453 3.468 10.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -3.395 2.159 6.759 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -2.690 1.706 9.102 1.00 0.00 H new ATOM 838 N LYS A 61 -2.170 7.725 2.805 1.00 0.00 N ATOM 839 CA LYS A 61 -2.476 8.222 1.463 1.00 0.00 C ATOM 840 C LYS A 61 -3.598 7.385 0.834 1.00 0.00 C ATOM 841 O LYS A 61 -3.989 6.356 1.382 1.00 0.00 O ATOM 842 CB LYS A 61 -1.215 8.193 0.577 1.00 0.00 C ATOM 843 CG LYS A 61 -0.484 9.539 0.491 1.00 0.00 C ATOM 844 CD LYS A 61 0.393 9.859 1.704 1.00 0.00 C ATOM 845 CE LYS A 61 0.164 11.293 2.211 1.00 0.00 C ATOM 846 NZ LYS A 61 0.194 11.338 3.683 1.00 0.00 N ATOM 0 H LYS A 61 -2.136 6.706 2.844 1.00 0.00 H new ATOM 0 HA LYS A 61 -2.814 9.255 1.540 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -0.527 7.442 0.965 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -1.496 7.879 -0.428 1.00 0.00 H new ATOM 0 HG2 LYS A 61 0.138 9.545 -0.404 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -1.222 10.333 0.371 1.00 0.00 H new ATOM 0 HD2 LYS A 61 0.178 9.152 2.505 1.00 0.00 H new ATOM 0 HD3 LYS A 61 1.442 9.730 1.438 1.00 0.00 H new ATOM 0 HE2 LYS A 61 0.931 11.953 1.807 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -0.796 11.662 1.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -0.128 12.272 4.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -0.434 10.603 4.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 1.165 11.171 4.016 1.00 0.00 H new ATOM 860 N GLY A 62 -4.122 7.822 -0.317 1.00 0.00 N ATOM 861 CA GLY A 62 -5.217 7.144 -0.991 1.00 0.00 C ATOM 862 C GLY A 62 -4.686 6.197 -2.059 1.00 0.00 C ATOM 863 O GLY A 62 -3.869 6.596 -2.885 1.00 0.00 O ATOM 0 H GLY A 62 -3.793 8.657 -0.802 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -5.808 6.587 -0.265 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -5.881 7.879 -1.446 1.00 0.00 H new ATOM 867 N CYS A 63 -5.174 4.958 -2.071 1.00 0.00 N ATOM 868 CA CYS A 63 -4.952 4.009 -3.150 1.00 0.00 C ATOM 869 C CYS A 63 -6.222 3.990 -4.002 1.00 0.00 C ATOM 870 O CYS A 63 -7.311 3.761 -3.475 1.00 0.00 O ATOM 871 CB CYS A 63 -4.644 2.664 -2.554 1.00 0.00 C ATOM 872 SG CYS A 63 -4.570 1.420 -3.860 1.00 0.00 S ATOM 0 H CYS A 63 -5.745 4.582 -1.314 1.00 0.00 H new ATOM 0 HA CYS A 63 -4.107 4.285 -3.781 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -3.694 2.701 -2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.409 2.395 -1.825 1.00 0.00 H new ATOM 877 N GLN A 64 -6.106 4.266 -5.307 1.00 0.00 N ATOM 878 CA GLN A 64 -7.254 4.361 -6.205 1.00 0.00 C ATOM 879 C GLN A 64 -8.165 3.137 -6.084 1.00 0.00 C ATOM 880 O GLN A 64 -9.387 3.259 -6.080 1.00 0.00 O ATOM 881 CB GLN A 64 -6.761 4.516 -7.649 1.00 0.00 C ATOM 882 CG GLN A 64 -7.904 4.818 -8.625 1.00 0.00 C ATOM 883 CD GLN A 64 -7.377 4.898 -10.051 1.00 0.00 C ATOM 884 OE1 GLN A 64 -7.017 5.971 -10.525 1.00 0.00 O ATOM 885 NE2 GLN A 64 -7.296 3.763 -10.738 1.00 0.00 N ATOM 0 H GLN A 64 -5.210 4.429 -5.767 1.00 0.00 H new ATOM 0 HA GLN A 64 -7.840 5.235 -5.922 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -6.025 5.319 -7.695 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -6.255 3.601 -7.958 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -8.665 4.041 -8.555 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -8.383 5.759 -8.354 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -7.604 2.888 -10.315 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -6.926 3.767 -11.688 1.00 0.00 H new ATOM 894 N LEU A 65 -7.562 1.950 -5.988 1.00 0.00 N ATOM 895 CA LEU A 65 -8.278 0.682 -5.944 1.00 0.00 C ATOM 896 C LEU A 65 -8.851 0.392 -4.550 1.00 0.00 C ATOM 897 O LEU A 65 -9.381 -0.695 -4.327 1.00 0.00 O ATOM 898 CB LEU A 65 -7.322 -0.437 -6.386 1.00 0.00 C ATOM 899 CG LEU A 65 -6.781 -0.250 -7.815 1.00 0.00 C ATOM 900 CD1 LEU A 65 -5.612 -1.215 -8.047 1.00 0.00 C ATOM 901 CD2 LEU A 65 -7.869 -0.503 -8.866 1.00 0.00 C ATOM 0 H LEU A 65 -6.549 1.846 -5.938 1.00 0.00 H new ATOM 0 HA LEU A 65 -9.129 0.736 -6.623 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -6.483 -0.484 -5.691 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -7.841 -1.394 -6.324 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.445 0.782 -7.918 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.227 -1.084 -9.058 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.820 -1.007 -7.328 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -5.957 -2.241 -7.920 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -7.452 -0.362 -9.863 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -8.239 -1.524 -8.768 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -8.691 0.197 -8.715 1.00 0.00 H new ATOM 913 N PHE A 66 -8.746 1.337 -3.609 1.00 0.00 N ATOM 914 CA PHE A 66 -9.027 1.132 -2.196 1.00 0.00 C ATOM 915 C PHE A 66 -9.920 2.281 -1.705 1.00 0.00 C ATOM 916 O PHE A 66 -9.504 3.094 -0.883 1.00 0.00 O ATOM 917 CB PHE A 66 -7.661 1.055 -1.479 1.00 0.00 C ATOM 918 CG PHE A 66 -7.392 -0.163 -0.625 1.00 0.00 C ATOM 919 CD1 PHE A 66 -8.340 -0.616 0.307 1.00 0.00 C ATOM 920 CD2 PHE A 66 -6.123 -0.775 -0.688 1.00 0.00 C ATOM 921 CE1 PHE A 66 -8.039 -1.719 1.126 1.00 0.00 C ATOM 922 CE2 PHE A 66 -5.830 -1.879 0.126 1.00 0.00 C ATOM 923 CZ PHE A 66 -6.812 -2.391 0.989 1.00 0.00 C ATOM 0 H PHE A 66 -8.454 2.291 -3.823 1.00 0.00 H new ATOM 0 HA PHE A 66 -9.572 0.210 -1.991 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -6.879 1.115 -2.236 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -7.562 1.938 -0.848 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -9.295 -0.120 0.394 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -5.374 -0.392 -1.365 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -8.754 -2.051 1.864 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -4.851 -2.334 0.089 1.00 0.00 H new ATOM 0 HZ PHE A 66 -6.625 -3.298 1.545 1.00 0.00 H new ATOM 933 N PRO A 67 -11.155 2.386 -2.219 1.00 0.00 N ATOM 934 CA PRO A 67 -11.985 3.562 -2.021 1.00 0.00 C ATOM 935 C PRO A 67 -12.404 3.703 -0.560 1.00 0.00 C ATOM 936 O PRO A 67 -12.538 2.717 0.163 1.00 0.00 O ATOM 937 CB PRO A 67 -13.186 3.388 -2.952 1.00 0.00 C ATOM 938 CG PRO A 67 -13.288 1.872 -3.127 1.00 0.00 C ATOM 939 CD PRO A 67 -11.833 1.406 -3.052 1.00 0.00 C ATOM 0 HA PRO A 67 -11.445 4.480 -2.255 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -14.095 3.803 -2.516 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -13.030 3.892 -3.906 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -13.896 1.418 -2.345 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -13.746 1.608 -4.080 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -11.762 0.408 -2.620 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -11.385 1.357 -4.044 1.00 0.00 H new ATOM 947 N GLY A 68 -12.577 4.947 -0.109 1.00 0.00 N ATOM 948 CA GLY A 68 -13.002 5.278 1.246 1.00 0.00 C ATOM 949 C GLY A 68 -11.851 5.183 2.248 1.00 0.00 C ATOM 950 O GLY A 68 -11.703 6.045 3.112 1.00 0.00 O ATOM 0 H GLY A 68 -12.421 5.769 -0.692 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -13.413 6.288 1.260 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -13.803 4.604 1.549 1.00 0.00 H new ATOM 954 N LYS A 69 -11.057 4.118 2.149 1.00 0.00 N ATOM 955 CA LYS A 69 -9.954 3.837 3.053 1.00 0.00 C ATOM 956 C LYS A 69 -8.696 4.600 2.604 1.00 0.00 C ATOM 957 O LYS A 69 -8.637 5.100 1.482 1.00 0.00 O ATOM 958 CB LYS A 69 -9.686 2.323 3.094 1.00 0.00 C ATOM 959 CG LYS A 69 -10.969 1.479 3.059 1.00 0.00 C ATOM 960 CD LYS A 69 -10.692 0.010 3.402 1.00 0.00 C ATOM 961 CE LYS A 69 -11.969 -0.841 3.313 1.00 0.00 C ATOM 962 NZ LYS A 69 -11.697 -2.287 3.481 1.00 0.00 N ATOM 0 H LYS A 69 -11.169 3.413 1.420 1.00 0.00 H new ATOM 0 HA LYS A 69 -10.218 4.171 4.057 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -9.056 2.049 2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -9.127 2.084 3.998 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -11.692 1.887 3.765 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -11.419 1.543 2.068 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -9.940 -0.388 2.720 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -10.278 -0.058 4.408 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -12.673 -0.515 4.078 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -12.447 -0.674 2.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -12.536 -2.754 3.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -11.473 -2.708 2.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -10.890 -2.416 4.124 1.00 0.00 H new ATOM 976 N LEU A 70 -7.680 4.665 3.467 1.00 0.00 N ATOM 977 CA LEU A 70 -6.361 5.205 3.162 1.00 0.00 C ATOM 978 C LEU A 70 -5.337 4.110 3.442 1.00 0.00 C ATOM 979 O LEU A 70 -5.385 3.487 4.504 1.00 0.00 O ATOM 980 CB LEU A 70 -6.061 6.410 4.059 1.00 0.00 C ATOM 981 CG LEU A 70 -6.998 7.604 3.823 1.00 0.00 C ATOM 982 CD1 LEU A 70 -6.873 8.557 5.015 1.00 0.00 C ATOM 983 CD2 LEU A 70 -6.650 8.359 2.536 1.00 0.00 C ATOM 0 H LEU A 70 -7.759 4.331 4.428 1.00 0.00 H new ATOM 0 HA LEU A 70 -6.321 5.526 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -6.135 6.102 5.102 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -5.032 6.729 3.892 1.00 0.00 H new ATOM 0 HG LEU A 70 -8.017 7.230 3.721 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -7.531 9.413 4.867 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -7.156 8.035 5.929 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -5.842 8.902 5.098 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -7.337 9.195 2.408 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -5.629 8.735 2.599 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -6.736 7.685 1.684 1.00 0.00 H new ATOM 995 N ILE A 71 -4.412 3.879 2.513 1.00 0.00 N ATOM 996 CA ILE A 71 -3.282 2.996 2.751 1.00 0.00 C ATOM 997 C ILE A 71 -2.202 3.762 3.497 1.00 0.00 C ATOM 998 O ILE A 71 -2.220 4.992 3.536 1.00 0.00 O ATOM 999 CB ILE A 71 -2.757 2.387 1.439 1.00 0.00 C ATOM 1000 CG1 ILE A 71 -2.448 3.373 0.293 1.00 0.00 C ATOM 1001 CG2 ILE A 71 -3.790 1.367 0.950 1.00 0.00 C ATOM 1002 CD1 ILE A 71 -1.309 4.361 0.544 1.00 0.00 C ATOM 0 H ILE A 71 -4.427 4.297 1.583 1.00 0.00 H new ATOM 0 HA ILE A 71 -3.604 2.157 3.367 1.00 0.00 H new ATOM 0 HB ILE A 71 -1.790 1.949 1.687 1.00 0.00 H new ATOM 0 HG12 ILE A 71 -2.211 2.796 -0.601 1.00 0.00 H new ATOM 0 HG13 ILE A 71 -3.353 3.941 0.076 1.00 0.00 H new ATOM 0 HG21 ILE A 71 -3.445 0.917 0.019 1.00 0.00 H new ATOM 0 HG22 ILE A 71 -3.918 0.589 1.703 1.00 0.00 H new ATOM 0 HG23 ILE A 71 -4.743 1.868 0.780 1.00 0.00 H new ATOM 0 HD11 ILE A 71 -1.184 5.002 -0.329 1.00 0.00 H new ATOM 0 HD12 ILE A 71 -1.544 4.974 1.414 1.00 0.00 H new ATOM 0 HD13 ILE A 71 -0.385 3.812 0.726 1.00 0.00 H new ATOM 1014 N ASN A 72 -1.253 3.041 4.088 1.00 0.00 N ATOM 1015 CA ASN A 72 -0.019 3.641 4.563 1.00 0.00 C ATOM 1016 C ASN A 72 0.975 3.638 3.402 1.00 0.00 C ATOM 1017 O ASN A 72 1.094 2.620 2.726 1.00 0.00 O ATOM 1018 CB ASN A 72 0.509 2.815 5.739 1.00 0.00 C ATOM 1019 CG ASN A 72 1.623 3.539 6.486 1.00 0.00 C ATOM 1020 OD1 ASN A 72 2.733 3.692 5.970 1.00 0.00 O ATOM 1021 ND2 ASN A 72 1.316 3.970 7.707 1.00 0.00 N ATOM 0 H ASN A 72 -1.320 2.036 4.248 1.00 0.00 H new ATOM 0 HA ASN A 72 -0.175 4.664 4.905 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -0.308 2.598 6.427 1.00 0.00 H new ATOM 0 HB3 ASN A 72 0.880 1.858 5.373 1.00 0.00 H new ATOM 0 HD21 ASN A 72 2.016 4.456 8.268 1.00 0.00 H new ATOM 0 HD22 ASN A 72 0.380 3.815 8.082 1.00 0.00 H new ATOM 1028 N VAL A 73 1.683 4.749 3.170 1.00 0.00 N ATOM 1029 CA VAL A 73 2.636 4.925 2.061 1.00 0.00 C ATOM 1030 C VAL A 73 3.612 3.776 1.927 1.00 0.00 C ATOM 1031 O VAL A 73 4.116 3.496 0.847 1.00 0.00 O ATOM 1032 CB VAL A 73 3.463 6.202 2.262 1.00 0.00 C ATOM 1033 CG1 VAL A 73 2.536 7.383 2.066 1.00 0.00 C ATOM 1034 CG2 VAL A 73 4.186 6.282 3.619 1.00 0.00 C ATOM 0 H VAL A 73 1.609 5.575 3.763 1.00 0.00 H new ATOM 0 HA VAL A 73 2.027 4.978 1.158 1.00 0.00 H new ATOM 0 HB VAL A 73 4.269 6.202 1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 73 3.093 8.310 2.202 1.00 0.00 H new ATOM 0 HG12 VAL A 73 2.119 7.355 1.059 1.00 0.00 H new ATOM 0 HG13 VAL A 73 1.727 7.336 2.795 1.00 0.00 H new ATOM 0 HG21 VAL A 73 4.746 7.215 3.678 1.00 0.00 H new ATOM 0 HG22 VAL A 73 3.453 6.248 4.425 1.00 0.00 H new ATOM 0 HG23 VAL A 73 4.872 5.440 3.716 1.00 0.00 H new ATOM 1044 N ASN A 74 3.927 3.168 3.056 1.00 0.00 N ATOM 1045 CA ASN A 74 4.652 1.911 3.077 1.00 0.00 C ATOM 1046 C ASN A 74 3.821 0.852 2.337 1.00 0.00 C ATOM 1047 O ASN A 74 3.978 0.682 1.131 1.00 0.00 O ATOM 1048 CB ASN A 74 4.960 1.548 4.530 1.00 0.00 C ATOM 1049 CG ASN A 74 6.017 2.458 5.126 1.00 0.00 C ATOM 1050 OD1 ASN A 74 7.197 2.359 4.803 1.00 0.00 O ATOM 1051 ND2 ASN A 74 5.578 3.350 6.000 1.00 0.00 N ATOM 0 H ASN A 74 3.689 3.529 3.980 1.00 0.00 H new ATOM 0 HA ASN A 74 5.609 1.980 2.559 1.00 0.00 H new ATOM 0 HB2 ASN A 74 4.047 1.614 5.122 1.00 0.00 H new ATOM 0 HB3 ASN A 74 5.300 0.514 4.582 1.00 0.00 H new ATOM 0 HD21 ASN A 74 6.232 3.997 6.440 1.00 0.00 H new ATOM 0 HD22 ASN A 74 4.586 3.390 6.233 1.00 0.00 H new ATOM 1058 N GLY A 75 2.928 0.133 3.014 1.00 0.00 N ATOM 1059 CA GLY A 75 2.054 -0.816 2.337 1.00 0.00 C ATOM 1060 C GLY A 75 2.850 -1.848 1.529 1.00 0.00 C ATOM 1061 O GLY A 75 3.846 -2.341 2.038 1.00 0.00 O ATOM 0 H GLY A 75 2.793 0.190 4.023 1.00 0.00 H new ATOM 0 HA2 GLY A 75 1.436 -1.330 3.073 1.00 0.00 H new ATOM 0 HA3 GLY A 75 1.378 -0.277 1.673 1.00 0.00 H new ATOM 1065 N TRP A 76 2.442 -2.143 0.283 1.00 0.00 N ATOM 1066 CA TRP A 76 3.200 -2.890 -0.741 1.00 0.00 C ATOM 1067 C TRP A 76 2.305 -3.472 -1.842 1.00 0.00 C ATOM 1068 O TRP A 76 2.808 -3.680 -2.947 1.00 0.00 O ATOM 1069 CB TRP A 76 4.082 -4.031 -0.186 1.00 0.00 C ATOM 1070 CG TRP A 76 4.696 -4.901 -1.245 1.00 0.00 C ATOM 1071 CD1 TRP A 76 5.701 -4.525 -2.063 1.00 0.00 C ATOM 1072 CD2 TRP A 76 4.282 -6.224 -1.712 1.00 0.00 C ATOM 1073 NE1 TRP A 76 5.943 -5.513 -2.996 1.00 0.00 N ATOM 1074 CE2 TRP A 76 5.082 -6.580 -2.839 1.00 0.00 C ATOM 1075 CE3 TRP A 76 3.306 -7.155 -1.307 1.00 0.00 C ATOM 1076 CZ2 TRP A 76 4.887 -7.770 -3.560 1.00 0.00 C ATOM 1077 CZ3 TRP A 76 3.188 -8.402 -1.941 1.00 0.00 C ATOM 1078 CH2 TRP A 76 3.933 -8.691 -3.098 1.00 0.00 C ATOM 0 H TRP A 76 1.526 -1.852 -0.057 1.00 0.00 H new ATOM 0 HA TRP A 76 3.856 -2.126 -1.158 1.00 0.00 H new ATOM 0 HB2 TRP A 76 4.878 -3.599 0.420 1.00 0.00 H new ATOM 0 HB3 TRP A 76 3.479 -4.653 0.476 1.00 0.00 H new ATOM 0 HD1 TRP A 76 6.237 -3.590 -1.997 1.00 0.00 H new ATOM 0 HE1 TRP A 76 6.668 -5.461 -3.712 1.00 0.00 H new ATOM 0 HE3 TRP A 76 2.638 -6.906 -0.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 5.460 -7.973 -4.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 2.519 -9.147 -1.536 1.00 0.00 H new ATOM 0 HH2 TRP A 76 3.772 -9.618 -3.629 1.00 0.00 H new ATOM 1089 N CYS A 77 1.061 -3.813 -1.474 1.00 0.00 N ATOM 1090 CA CYS A 77 0.120 -4.761 -2.078 1.00 0.00 C ATOM 1091 C CYS A 77 0.456 -5.418 -3.429 1.00 0.00 C ATOM 1092 O CYS A 77 0.955 -4.798 -4.364 1.00 0.00 O ATOM 1093 CB CYS A 77 -1.294 -4.237 -2.027 1.00 0.00 C ATOM 1094 SG CYS A 77 -1.840 -3.567 -3.626 1.00 0.00 S ATOM 0 H CYS A 77 0.645 -3.379 -0.650 1.00 0.00 H new ATOM 0 HA CYS A 77 0.237 -5.623 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -1.966 -5.040 -1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -1.364 -3.459 -1.267 1.00 0.00 H new ATOM 1099 N ALA A 78 0.149 -6.714 -3.548 1.00 0.00 N ATOM 1100 CA ALA A 78 0.416 -7.562 -4.704 1.00 0.00 C ATOM 1101 C ALA A 78 0.293 -6.820 -6.039 1.00 0.00 C ATOM 1102 O ALA A 78 1.231 -6.850 -6.831 1.00 0.00 O ATOM 1103 CB ALA A 78 -0.503 -8.786 -4.662 1.00 0.00 C ATOM 0 H ALA A 78 -0.318 -7.223 -2.797 1.00 0.00 H new ATOM 0 HA ALA A 78 1.456 -7.883 -4.642 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -0.304 -9.420 -5.526 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -0.317 -9.349 -3.748 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -1.543 -8.461 -4.683 1.00 0.00 H new ATOM 1109 N SER A 79 -0.820 -6.120 -6.264 1.00 0.00 N ATOM 1110 CA SER A 79 -1.098 -5.358 -7.473 1.00 0.00 C ATOM 1111 C SER A 79 -0.003 -4.345 -7.841 1.00 0.00 C ATOM 1112 O SER A 79 0.345 -4.224 -9.015 1.00 0.00 O ATOM 1113 CB SER A 79 -2.435 -4.638 -7.268 1.00 0.00 C ATOM 1114 OG SER A 79 -3.345 -5.530 -6.648 1.00 0.00 O ATOM 0 H SER A 79 -1.577 -6.069 -5.582 1.00 0.00 H new ATOM 0 HA SER A 79 -1.134 -6.057 -8.309 1.00 0.00 H new ATOM 0 HB2 SER A 79 -2.295 -3.752 -6.649 1.00 0.00 H new ATOM 0 HB3 SER A 79 -2.832 -4.299 -8.225 1.00 0.00 H new ATOM 0 HG SER A 79 -4.204 -5.078 -6.511 1.00 0.00 H new ATOM 1120 N TRP A 80 0.498 -3.608 -6.839 1.00 0.00 N ATOM 1121 CA TRP A 80 1.392 -2.453 -6.947 1.00 0.00 C ATOM 1122 C TRP A 80 1.447 -1.834 -8.346 1.00 0.00 C ATOM 1123 O TRP A 80 0.539 -1.106 -8.730 1.00 0.00 O ATOM 1124 CB TRP A 80 2.771 -2.831 -6.405 1.00 0.00 C ATOM 1125 CG TRP A 80 3.849 -1.792 -6.343 1.00 0.00 C ATOM 1126 CD1 TRP A 80 3.830 -0.723 -5.521 1.00 0.00 C ATOM 1127 CD2 TRP A 80 5.143 -1.744 -7.024 1.00 0.00 C ATOM 1128 NE1 TRP A 80 4.977 0.021 -5.685 1.00 0.00 N ATOM 1129 CE2 TRP A 80 5.830 -0.567 -6.598 1.00 0.00 C ATOM 1130 CE3 TRP A 80 5.822 -2.586 -7.940 1.00 0.00 C ATOM 1131 CZ2 TRP A 80 7.102 -0.229 -7.082 1.00 0.00 C ATOM 1132 CZ3 TRP A 80 7.118 -2.273 -8.391 1.00 0.00 C ATOM 1133 CH2 TRP A 80 7.758 -1.096 -7.969 1.00 0.00 C ATOM 0 H TRP A 80 0.272 -3.820 -5.867 1.00 0.00 H new ATOM 0 HA TRP A 80 0.978 -1.654 -6.332 1.00 0.00 H new ATOM 0 HB2 TRP A 80 2.631 -3.217 -5.395 1.00 0.00 H new ATOM 0 HB3 TRP A 80 3.146 -3.655 -7.012 1.00 0.00 H new ATOM 0 HD1 TRP A 80 3.031 -0.485 -4.834 1.00 0.00 H new ATOM 0 HE1 TRP A 80 5.172 0.894 -5.195 1.00 0.00 H new ATOM 0 HE3 TRP A 80 5.337 -3.482 -8.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 80 7.574 0.693 -6.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 80 7.625 -2.944 -9.068 1.00 0.00 H new ATOM 0 HH2 TRP A 80 8.750 -0.860 -8.325 1.00 0.00 H new ATOM 1144 N THR A 81 2.500 -2.170 -9.099 1.00 0.00 N ATOM 1145 CA THR A 81 2.906 -1.557 -10.349 1.00 0.00 C ATOM 1146 C THR A 81 3.630 -0.245 -10.034 1.00 0.00 C ATOM 1147 O THR A 81 3.056 0.646 -9.417 1.00 0.00 O ATOM 1148 CB THR A 81 1.725 -1.394 -11.322 1.00 0.00 C ATOM 1149 OG1 THR A 81 1.091 -2.652 -11.465 1.00 0.00 O ATOM 1150 CG2 THR A 81 2.192 -0.900 -12.693 1.00 0.00 C ATOM 0 H THR A 81 3.126 -2.928 -8.826 1.00 0.00 H new ATOM 0 HA THR A 81 3.601 -2.211 -10.876 1.00 0.00 H new ATOM 0 HB THR A 81 1.035 -0.652 -10.919 1.00 0.00 H new ATOM 0 HG1 THR A 81 0.631 -2.883 -10.631 1.00 0.00 H new ATOM 0 HG21 THR A 81 1.332 -0.796 -13.355 1.00 0.00 H new ATOM 0 HG22 THR A 81 2.684 0.066 -12.583 1.00 0.00 H new ATOM 0 HG23 THR A 81 2.893 -1.618 -13.119 1.00 0.00 H new ATOM 1158 N LEU A 82 4.908 -0.145 -10.413 1.00 0.00 N ATOM 1159 CA LEU A 82 5.740 1.035 -10.195 1.00 0.00 C ATOM 1160 C LEU A 82 5.012 2.294 -10.684 1.00 0.00 C ATOM 1161 O LEU A 82 4.444 2.292 -11.776 1.00 0.00 O ATOM 1162 CB LEU A 82 7.081 0.806 -10.917 1.00 0.00 C ATOM 1163 CG LEU A 82 8.259 1.702 -10.489 1.00 0.00 C ATOM 1164 CD1 LEU A 82 9.497 1.230 -11.257 1.00 0.00 C ATOM 1165 CD2 LEU A 82 8.069 3.197 -10.774 1.00 0.00 C ATOM 0 H LEU A 82 5.400 -0.900 -10.890 1.00 0.00 H new ATOM 0 HA LEU A 82 5.937 1.189 -9.134 1.00 0.00 H new ATOM 0 HB2 LEU A 82 7.373 -0.234 -10.770 1.00 0.00 H new ATOM 0 HB3 LEU A 82 6.920 0.944 -11.986 1.00 0.00 H new ATOM 0 HG LEU A 82 8.349 1.607 -9.407 1.00 0.00 H new ATOM 0 HD11 LEU A 82 10.354 1.844 -10.979 1.00 0.00 H new ATOM 0 HD12 LEU A 82 9.702 0.188 -11.012 1.00 0.00 H new ATOM 0 HD13 LEU A 82 9.318 1.322 -12.328 1.00 0.00 H new ATOM 0 HD21 LEU A 82 8.949 3.746 -10.438 1.00 0.00 H new ATOM 0 HD22 LEU A 82 7.933 3.349 -11.845 1.00 0.00 H new ATOM 0 HD23 LEU A 82 7.190 3.560 -10.242 1.00 0.00 H new ATOM 1177 N LYS A 83 5.011 3.355 -9.869 1.00 0.00 N ATOM 1178 CA LYS A 83 4.391 4.633 -10.189 1.00 0.00 C ATOM 1179 C LYS A 83 4.873 5.224 -11.520 1.00 0.00 C ATOM 1180 O LYS A 83 5.750 6.083 -11.552 1.00 0.00 O ATOM 1181 CB LYS A 83 4.543 5.627 -9.020 1.00 0.00 C ATOM 1182 CG LYS A 83 3.846 6.955 -9.337 1.00 0.00 C ATOM 1183 CD LYS A 83 3.668 7.902 -8.141 1.00 0.00 C ATOM 1184 CE LYS A 83 2.458 7.615 -7.236 1.00 0.00 C ATOM 1185 NZ LYS A 83 1.177 7.553 -7.977 1.00 0.00 N ATOM 0 H LYS A 83 5.453 3.342 -8.950 1.00 0.00 H new ATOM 0 HA LYS A 83 3.327 4.440 -10.329 1.00 0.00 H new ATOM 0 HB2 LYS A 83 4.118 5.196 -8.113 1.00 0.00 H new ATOM 0 HB3 LYS A 83 5.600 5.804 -8.823 1.00 0.00 H new ATOM 0 HG2 LYS A 83 4.418 7.472 -10.107 1.00 0.00 H new ATOM 0 HG3 LYS A 83 2.864 6.740 -9.759 1.00 0.00 H new ATOM 0 HD2 LYS A 83 4.571 7.862 -7.532 1.00 0.00 H new ATOM 0 HD3 LYS A 83 3.583 8.921 -8.518 1.00 0.00 H new ATOM 0 HE2 LYS A 83 2.616 6.669 -6.717 1.00 0.00 H new ATOM 0 HE3 LYS A 83 2.392 8.390 -6.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 0.385 7.595 -7.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 1.117 8.357 -8.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 1.129 6.663 -8.513 1.00 0.00 H new ATOM 1199 N ALA A 84 4.204 4.841 -12.606 1.00 0.00 N ATOM 1200 CA ALA A 84 4.034 5.655 -13.799 1.00 0.00 C ATOM 1201 C ALA A 84 2.627 6.258 -13.734 1.00 0.00 C ATOM 1202 O ALA A 84 1.742 5.853 -14.487 1.00 0.00 O ATOM 1203 CB ALA A 84 4.244 4.785 -15.042 1.00 0.00 C ATOM 0 H ALA A 84 3.754 3.929 -12.678 1.00 0.00 H new ATOM 0 HA ALA A 84 4.764 6.462 -13.855 1.00 0.00 H new ATOM 0 HB1 ALA A 84 4.117 5.393 -15.938 1.00 0.00 H new ATOM 0 HB2 ALA A 84 5.250 4.366 -15.027 1.00 0.00 H new ATOM 0 HB3 ALA A 84 3.514 3.975 -15.047 1.00 0.00 H new ATOM 1209 N GLY A 85 2.416 7.180 -12.788 1.00 0.00 N ATOM 1210 CA GLY A 85 1.123 7.780 -12.482 1.00 0.00 C ATOM 1211 C GLY A 85 0.929 7.793 -10.968 1.00 0.00 C ATOM 1212 O GLY A 85 1.324 8.782 -10.314 1.00 0.00 O ATOM 1213 OXT GLY A 85 0.485 6.766 -10.410 1.00 0.00 O ATOM 0 H GLY A 85 3.168 7.537 -12.198 1.00 0.00 H new ATOM 0 HA2 GLY A 85 1.076 8.795 -12.877 1.00 0.00 H new ATOM 0 HA3 GLY A 85 0.323 7.215 -12.960 1.00 0.00 H new TER 1217 GLY A 85 HETATM 1218 FE1 SF4 A 86 -0.572 0.416 -2.352 1.00 0.00 FE HETATM 1219 FE2 SF4 A 86 -0.486 0.402 -4.818 1.00 0.00 FE HETATM 1220 FE3 SF4 A 86 -2.691 0.604 -3.708 1.00 0.00 FE HETATM 1221 FE4 SF4 A 86 -1.477 -1.556 -3.613 1.00 0.00 FE HETATM 1222 S1 SF4 A 86 -2.270 -0.653 -5.398 1.00 0.00 S HETATM 1223 S2 SF4 A 86 -2.435 -0.617 -1.933 1.00 0.00 S HETATM 1224 S3 SF4 A 86 0.602 -0.959 -3.520 1.00 0.00 S HETATM 1225 S4 SF4 A 86 -1.114 2.076 -3.610 1.00 0.00 S