USER MOD reduce.3.24.130724 H: found=0, std=0, add=547, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 547 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: 1 68 ASN :FLIP amide:sc= -0.894 F(o=-12!,f=-10) USER MOD Set 1.2: 1 83 HIS :FLIP no HE2:sc= -9.1! C(o=-12!,f=-10!) USER MOD Set 2.1: 1 37 THR OG1 : rot 162:sc= -1.15! USER MOD Set 2.2: 1 40 SER OG : rot 137:sc= 0.0383 USER MOD Single : 1 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 1 SER OG : rot 180:sc= 0 USER MOD Single : 1 7 ASN : amide:sc= -1.98 K(o=-2,f=-5.2!) USER MOD Single : 1 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 20 SER OG : rot 180:sc= -0.919 USER MOD Single : 1 23 ASN : amide:sc= -0.889 K(o=-0.89,f=-3.6!) USER MOD Single : 1 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 30 ASN : amide:sc= -6.15! C(o=-6.2!,f=-11!) USER MOD Single : 1 33 THR OG1 : rot 180:sc= 0 USER MOD Single : 1 35 LYS NZ :NH3+ 175:sc= 1.05 (180deg=0.995) USER MOD Single : 1 41 GLN :FLIP amide:sc= -0.362 F(o=-0.93,f=-0.36) USER MOD Single : 1 43 ASN : amide:sc= -3.58 X(o=-3.6,f=-3.2!) USER MOD Single : 1 44 TYR OH : rot 30:sc= -1.84 USER MOD Single : 1 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 58 THR OG1 : rot 73:sc= 0.887 USER MOD Single : 1 71 TYR OH : rot 180:sc= 0 USER MOD Single : 1 73 THR OG1 : rot 180:sc= -0.0874 USER MOD Single : 1 75 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0361) USER MOD Single : 1 76 SER OG : rot 180:sc= 0 USER MOD Single : 1 77 SER OG : rot 180:sc= 0 USER MOD Single : 1 82 ASN : amide:sc= -0.323 X(o=-0.32,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N SER 1 1 15.316 -3.389 -11.347 1.00 0.00 N ATOM 2 CA SER 1 1 14.338 -2.556 -10.600 1.00 0.00 C ATOM 3 C SER 1 1 14.996 -1.291 -10.053 1.00 0.00 C ATOM 4 O SER 1 1 15.355 -1.227 -8.878 1.00 0.00 O ATOM 5 CB SER 1 1 13.764 -3.390 -9.453 1.00 0.00 C ATOM 6 OG SER 1 1 12.803 -4.317 -9.928 1.00 0.00 O ATOM 0 H1 SER 1 1 14.842 -4.242 -11.707 1.00 0.00 H new ATOM 0 H2 SER 1 1 15.699 -2.843 -12.145 1.00 0.00 H new ATOM 0 H3 SER 1 1 16.092 -3.666 -10.712 1.00 0.00 H new ATOM 0 HA SER 1 1 13.541 -2.246 -11.276 1.00 0.00 H new ATOM 0 HB2 SER 1 1 14.570 -3.923 -8.948 1.00 0.00 H new ATOM 0 HB3 SER 1 1 13.305 -2.732 -8.715 1.00 0.00 H new ATOM 0 HG SER 1 1 12.452 -4.839 -9.176 1.00 0.00 H new ATOM 14 N PRO 1 2 15.160 -0.263 -10.903 1.00 0.00 N ATOM 15 CA PRO 1 2 15.777 1.007 -10.501 1.00 0.00 C ATOM 16 C PRO 1 2 14.969 1.728 -9.422 1.00 0.00 C ATOM 17 O PRO 1 2 13.876 2.229 -9.687 1.00 0.00 O ATOM 18 CB PRO 1 2 15.795 1.830 -11.794 1.00 0.00 C ATOM 19 CG PRO 1 2 14.759 1.206 -12.665 1.00 0.00 C ATOM 20 CD PRO 1 2 14.758 -0.255 -12.320 1.00 0.00 C ATOM 0 HA PRO 1 2 16.765 0.856 -10.067 1.00 0.00 H new ATOM 0 HB2 PRO 1 2 15.566 2.878 -11.598 1.00 0.00 H new ATOM 0 HB3 PRO 1 2 16.777 1.801 -12.266 1.00 0.00 H new ATOM 0 HG2 PRO 1 2 13.780 1.650 -12.487 1.00 0.00 H new ATOM 0 HG3 PRO 1 2 14.991 1.358 -13.719 1.00 0.00 H new ATOM 0 HD2 PRO 1 2 13.774 -0.702 -12.463 1.00 0.00 H new ATOM 0 HD3 PRO 1 2 15.456 -0.816 -12.941 1.00 0.00 H new ATOM 28 N PRO 1 3 15.496 1.790 -8.185 1.00 0.00 N ATOM 29 CA PRO 1 3 14.815 2.452 -7.066 1.00 0.00 C ATOM 30 C PRO 1 3 14.900 3.975 -7.143 1.00 0.00 C ATOM 31 O PRO 1 3 15.348 4.630 -6.201 1.00 0.00 O ATOM 32 CB PRO 1 3 15.580 1.941 -5.847 1.00 0.00 C ATOM 33 CG PRO 1 3 16.953 1.664 -6.351 1.00 0.00 C ATOM 34 CD PRO 1 3 16.794 1.215 -7.778 1.00 0.00 C ATOM 0 HA PRO 1 3 13.748 2.231 -7.051 1.00 0.00 H new ATOM 0 HB2 PRO 1 3 15.594 2.683 -5.048 1.00 0.00 H new ATOM 0 HB3 PRO 1 3 15.119 1.042 -5.439 1.00 0.00 H new ATOM 0 HG2 PRO 1 3 17.577 2.556 -6.291 1.00 0.00 H new ATOM 0 HG3 PRO 1 3 17.439 0.894 -5.752 1.00 0.00 H new ATOM 0 HD2 PRO 1 3 17.607 1.580 -8.405 1.00 0.00 H new ATOM 0 HD3 PRO 1 3 16.793 0.128 -7.858 1.00 0.00 H new ATOM 42 N VAL 1 4 14.474 4.534 -8.270 1.00 0.00 N ATOM 43 CA VAL 1 4 14.509 5.978 -8.469 1.00 0.00 C ATOM 44 C VAL 1 4 13.120 6.546 -8.725 1.00 0.00 C ATOM 45 O VAL 1 4 12.254 5.871 -9.282 1.00 0.00 O ATOM 46 CB VAL 1 4 15.427 6.359 -9.644 1.00 0.00 C ATOM 47 CG1 VAL 1 4 15.633 7.865 -9.696 1.00 0.00 C ATOM 48 CG2 VAL 1 4 16.760 5.634 -9.537 1.00 0.00 C ATOM 0 H VAL 1 4 14.100 4.009 -9.060 1.00 0.00 H new ATOM 0 HA VAL 1 4 14.903 6.406 -7.547 1.00 0.00 H new ATOM 0 HB VAL 1 4 14.945 6.050 -10.572 1.00 0.00 H new ATOM 0 HG11 VAL 1 4 16.285 8.114 -10.533 1.00 0.00 H new ATOM 0 HG12 VAL 1 4 14.670 8.360 -9.826 1.00 0.00 H new ATOM 0 HG13 VAL 1 4 16.092 8.202 -8.766 1.00 0.00 H new ATOM 0 HG21 VAL 1 4 17.396 5.916 -10.376 1.00 0.00 H new ATOM 0 HG22 VAL 1 4 17.250 5.909 -8.603 1.00 0.00 H new ATOM 0 HG23 VAL 1 4 16.591 4.557 -9.555 1.00 0.00 H new ATOM 58 N CYS 1 5 12.922 7.801 -8.336 1.00 0.00 N ATOM 59 CA CYS 1 5 11.646 8.469 -8.549 1.00 0.00 C ATOM 60 C CYS 1 5 11.585 8.947 -9.988 1.00 0.00 C ATOM 61 O CYS 1 5 12.031 10.046 -10.318 1.00 0.00 O ATOM 62 CB CYS 1 5 11.485 9.649 -7.587 1.00 0.00 C ATOM 63 SG CYS 1 5 9.797 9.854 -6.933 1.00 0.00 S ATOM 0 H CYS 1 5 13.628 8.374 -7.873 1.00 0.00 H new ATOM 0 HA CYS 1 5 10.832 7.771 -8.356 1.00 0.00 H new ATOM 0 HB2 CYS 1 5 12.173 9.519 -6.752 1.00 0.00 H new ATOM 0 HB3 CYS 1 5 11.777 10.565 -8.101 1.00 0.00 H new ATOM 68 N GLY 1 6 11.062 8.083 -10.842 1.00 0.00 N ATOM 69 CA GLY 1 6 10.975 8.379 -12.254 1.00 0.00 C ATOM 70 C GLY 1 6 11.288 7.150 -13.085 1.00 0.00 C ATOM 71 O GLY 1 6 11.773 7.251 -14.212 1.00 0.00 O ATOM 0 H GLY 1 6 10.692 7.170 -10.577 1.00 0.00 H new ATOM 0 HA2 GLY 1 6 9.974 8.739 -12.493 1.00 0.00 H new ATOM 0 HA3 GLY 1 6 11.671 9.180 -12.505 1.00 0.00 H new ATOM 75 N ASN 1 7 11.002 5.986 -12.510 1.00 0.00 N ATOM 76 CA ASN 1 7 11.236 4.707 -13.160 1.00 0.00 C ATOM 77 C ASN 1 7 9.998 3.834 -13.023 1.00 0.00 C ATOM 78 O ASN 1 7 10.047 2.623 -13.242 1.00 0.00 O ATOM 79 CB ASN 1 7 12.435 4.003 -12.515 1.00 0.00 C ATOM 80 CG ASN 1 7 13.755 4.433 -13.124 1.00 0.00 C ATOM 81 OD1 ASN 1 7 14.678 4.834 -12.416 1.00 0.00 O ATOM 82 ND2 ASN 1 7 13.852 4.350 -14.446 1.00 0.00 N ATOM 0 H ASN 1 7 10.600 5.906 -11.576 1.00 0.00 H new ATOM 0 HA ASN 1 7 11.448 4.876 -14.216 1.00 0.00 H new ATOM 0 HB2 ASN 1 7 12.445 4.215 -11.446 1.00 0.00 H new ATOM 0 HB3 ASN 1 7 12.322 2.924 -12.625 1.00 0.00 H new ATOM 0 HD21 ASN 1 7 14.717 4.624 -14.912 1.00 0.00 H new ATOM 0 HD22 ASN 1 7 13.062 4.012 -14.995 1.00 0.00 H new ATOM 89 N LYS 1 8 8.895 4.461 -12.615 1.00 0.00 N ATOM 90 CA LYS 1 8 7.641 3.767 -12.393 1.00 0.00 C ATOM 91 C LYS 1 8 7.724 2.968 -11.099 1.00 0.00 C ATOM 92 O LYS 1 8 6.862 2.143 -10.796 1.00 0.00 O ATOM 93 CB LYS 1 8 7.277 2.864 -13.578 1.00 0.00 C ATOM 94 CG LYS 1 8 6.137 3.412 -14.422 1.00 0.00 C ATOM 95 CD LYS 1 8 4.808 2.781 -14.041 1.00 0.00 C ATOM 96 CE LYS 1 8 4.571 1.482 -14.794 1.00 0.00 C ATOM 97 NZ LYS 1 8 3.203 0.944 -14.557 1.00 0.00 N ATOM 0 H LYS 1 8 8.853 5.463 -12.431 1.00 0.00 H new ATOM 0 HA LYS 1 8 6.846 4.507 -12.304 1.00 0.00 H new ATOM 0 HB2 LYS 1 8 8.156 2.732 -14.209 1.00 0.00 H new ATOM 0 HB3 LYS 1 8 7.002 1.878 -13.204 1.00 0.00 H new ATOM 0 HG2 LYS 1 8 6.077 4.493 -14.296 1.00 0.00 H new ATOM 0 HG3 LYS 1 8 6.341 3.225 -15.476 1.00 0.00 H new ATOM 0 HD2 LYS 1 8 4.790 2.589 -12.968 1.00 0.00 H new ATOM 0 HD3 LYS 1 8 3.998 3.479 -14.254 1.00 0.00 H new ATOM 0 HE2 LYS 1 8 4.715 1.650 -15.861 1.00 0.00 H new ATOM 0 HE3 LYS 1 8 5.310 0.743 -14.485 1.00 0.00 H new ATOM 0 HZ1 LYS 1 8 3.082 0.058 -15.088 1.00 0.00 H new ATOM 0 HZ2 LYS 1 8 3.074 0.760 -13.542 1.00 0.00 H new ATOM 0 HZ3 LYS 1 8 2.497 1.638 -14.876 1.00 0.00 H new ATOM 111 N ILE 1 9 8.771 3.256 -10.329 1.00 0.00 N ATOM 112 CA ILE 1 9 9.001 2.622 -9.050 1.00 0.00 C ATOM 113 C ILE 1 9 8.920 3.677 -7.961 1.00 0.00 C ATOM 114 O ILE 1 9 9.209 4.849 -8.200 1.00 0.00 O ATOM 115 CB ILE 1 9 10.382 1.934 -8.994 1.00 0.00 C ATOM 116 CG1 ILE 1 9 10.474 0.839 -10.059 1.00 0.00 C ATOM 117 CG2 ILE 1 9 10.640 1.355 -7.609 1.00 0.00 C ATOM 118 CD1 ILE 1 9 11.805 0.804 -10.777 1.00 0.00 C ATOM 0 H ILE 1 9 9.483 3.941 -10.584 1.00 0.00 H new ATOM 0 HA ILE 1 9 8.240 1.855 -8.904 1.00 0.00 H new ATOM 0 HB ILE 1 9 11.148 2.683 -9.198 1.00 0.00 H new ATOM 0 HG12 ILE 1 9 10.298 -0.129 -9.589 1.00 0.00 H new ATOM 0 HG13 ILE 1 9 9.680 0.987 -10.790 1.00 0.00 H new ATOM 0 HG21 ILE 1 9 11.618 0.875 -7.592 1.00 0.00 H new ATOM 0 HG22 ILE 1 9 10.616 2.156 -6.870 1.00 0.00 H new ATOM 0 HG23 ILE 1 9 9.871 0.620 -7.373 1.00 0.00 H new ATOM 0 HD11 ILE 1 9 11.798 0.004 -11.517 1.00 0.00 H new ATOM 0 HD12 ILE 1 9 11.975 1.758 -11.276 1.00 0.00 H new ATOM 0 HD13 ILE 1 9 12.603 0.625 -10.056 1.00 0.00 H new ATOM 130 N LEU 1 10 8.525 3.268 -6.773 1.00 0.00 N ATOM 131 CA LEU 1 10 8.407 4.198 -5.659 1.00 0.00 C ATOM 132 C LEU 1 10 9.782 4.511 -5.092 1.00 0.00 C ATOM 133 O LEU 1 10 10.028 4.329 -3.899 1.00 0.00 O ATOM 134 CB LEU 1 10 7.495 3.628 -4.568 1.00 0.00 C ATOM 135 CG LEU 1 10 7.431 2.101 -4.493 1.00 0.00 C ATOM 136 CD1 LEU 1 10 7.182 1.652 -3.064 1.00 0.00 C ATOM 137 CD2 LEU 1 10 6.350 1.568 -5.425 1.00 0.00 C ATOM 0 H LEU 1 10 8.280 2.303 -6.550 1.00 0.00 H new ATOM 0 HA LEU 1 10 7.959 5.121 -6.026 1.00 0.00 H new ATOM 0 HB2 LEU 1 10 7.831 4.008 -3.603 1.00 0.00 H new ATOM 0 HB3 LEU 1 10 6.486 4.009 -4.727 1.00 0.00 H new ATOM 0 HG LEU 1 10 8.390 1.695 -4.816 1.00 0.00 H new ATOM 0 HD11 LEU 1 10 7.139 0.563 -3.027 1.00 0.00 H new ATOM 0 HD12 LEU 1 10 7.992 2.005 -2.425 1.00 0.00 H new ATOM 0 HD13 LEU 1 10 6.236 2.065 -2.713 1.00 0.00 H new ATOM 0 HD21 LEU 1 10 6.317 0.480 -5.360 1.00 0.00 H new ATOM 0 HD22 LEU 1 10 5.383 1.978 -5.133 1.00 0.00 H new ATOM 0 HD23 LEU 1 10 6.575 1.864 -6.450 1.00 0.00 H new ATOM 149 N GLU 1 11 10.679 4.975 -5.967 1.00 0.00 N ATOM 150 CA GLU 1 11 12.049 5.309 -5.579 1.00 0.00 C ATOM 151 C GLU 1 11 12.524 4.397 -4.456 1.00 0.00 C ATOM 152 O GLU 1 11 12.751 4.838 -3.329 1.00 0.00 O ATOM 153 CB GLU 1 11 12.139 6.769 -5.151 1.00 0.00 C ATOM 154 CG GLU 1 11 13.529 7.183 -4.700 1.00 0.00 C ATOM 155 CD GLU 1 11 13.737 8.684 -4.749 1.00 0.00 C ATOM 156 OE1 GLU 1 11 13.301 9.374 -3.803 1.00 0.00 O ATOM 157 OE2 GLU 1 11 14.335 9.169 -5.732 1.00 0.00 O ATOM 0 H GLU 1 11 10.477 5.128 -6.955 1.00 0.00 H new ATOM 0 HA GLU 1 11 12.697 5.159 -6.442 1.00 0.00 H new ATOM 0 HB2 GLU 1 11 11.832 7.403 -5.983 1.00 0.00 H new ATOM 0 HB3 GLU 1 11 11.434 6.945 -4.338 1.00 0.00 H new ATOM 0 HG2 GLU 1 11 13.696 6.830 -3.682 1.00 0.00 H new ATOM 0 HG3 GLU 1 11 14.272 6.697 -5.332 1.00 0.00 H new ATOM 164 N GLN 1 12 12.649 3.116 -4.775 1.00 0.00 N ATOM 165 CA GLN 1 12 13.071 2.117 -3.797 1.00 0.00 C ATOM 166 C GLN 1 12 11.936 1.791 -2.829 1.00 0.00 C ATOM 167 O GLN 1 12 11.291 0.747 -2.936 1.00 0.00 O ATOM 168 CB GLN 1 12 14.305 2.595 -3.020 1.00 0.00 C ATOM 169 CG GLN 1 12 15.392 1.538 -2.896 1.00 0.00 C ATOM 170 CD GLN 1 12 15.586 1.065 -1.468 1.00 0.00 C ATOM 171 OE1 GLN 1 12 14.669 0.520 -0.853 1.00 0.00 O ATOM 172 NE2 GLN 1 12 16.784 1.271 -0.934 1.00 0.00 N ATOM 0 H GLN 1 12 12.464 2.741 -5.705 1.00 0.00 H new ATOM 0 HA GLN 1 12 13.335 1.211 -4.342 1.00 0.00 H new ATOM 0 HB2 GLN 1 12 14.719 3.473 -3.515 1.00 0.00 H new ATOM 0 HB3 GLN 1 12 13.997 2.907 -2.022 1.00 0.00 H new ATOM 0 HG2 GLN 1 12 15.138 0.685 -3.526 1.00 0.00 H new ATOM 0 HG3 GLN 1 12 16.332 1.943 -3.271 1.00 0.00 H new ATOM 0 HE21 GLN 1 12 17.515 1.727 -1.481 1.00 0.00 H new ATOM 0 HE22 GLN 1 12 16.974 0.974 0.023 1.00 0.00 H new ATOM 181 N GLY 1 13 11.697 2.698 -1.893 1.00 0.00 N ATOM 182 CA GLY 1 13 10.639 2.519 -0.914 1.00 0.00 C ATOM 183 C GLY 1 13 10.130 3.854 -0.421 1.00 0.00 C ATOM 184 O GLY 1 13 9.799 4.019 0.753 1.00 0.00 O ATOM 0 H GLY 1 13 12.223 3.566 -1.792 1.00 0.00 H new ATOM 0 HA2 GLY 1 13 9.819 1.954 -1.358 1.00 0.00 H new ATOM 0 HA3 GLY 1 13 11.011 1.934 -0.073 1.00 0.00 H new ATOM 188 N GLU 1 14 10.098 4.814 -1.335 1.00 0.00 N ATOM 189 CA GLU 1 14 9.663 6.169 -1.036 1.00 0.00 C ATOM 190 C GLU 1 14 8.185 6.228 -0.648 1.00 0.00 C ATOM 191 O GLU 1 14 7.789 7.065 0.163 1.00 0.00 O ATOM 192 CB GLU 1 14 9.945 7.054 -2.245 1.00 0.00 C ATOM 193 CG GLU 1 14 11.266 7.795 -2.146 1.00 0.00 C ATOM 194 CD GLU 1 14 11.371 8.639 -0.890 1.00 0.00 C ATOM 195 OE1 GLU 1 14 10.318 9.060 -0.368 1.00 0.00 O ATOM 196 OE2 GLU 1 14 12.507 8.878 -0.429 1.00 0.00 O ATOM 0 H GLU 1 14 10.374 4.673 -2.307 1.00 0.00 H new ATOM 0 HA GLU 1 14 10.222 6.531 -0.173 1.00 0.00 H new ATOM 0 HB2 GLU 1 14 9.947 6.439 -3.145 1.00 0.00 H new ATOM 0 HB3 GLU 1 14 9.137 7.777 -2.355 1.00 0.00 H new ATOM 0 HG2 GLU 1 14 12.084 7.075 -2.164 1.00 0.00 H new ATOM 0 HG3 GLU 1 14 11.385 8.435 -3.020 1.00 0.00 H new ATOM 203 N ASP 1 15 7.379 5.339 -1.232 1.00 0.00 N ATOM 204 CA ASP 1 15 5.937 5.276 -0.956 1.00 0.00 C ATOM 205 C ASP 1 15 5.155 6.117 -1.953 1.00 0.00 C ATOM 206 O ASP 1 15 4.078 6.630 -1.649 1.00 0.00 O ATOM 207 CB ASP 1 15 5.617 5.725 0.475 1.00 0.00 C ATOM 208 CG ASP 1 15 4.338 5.106 1.003 1.00 0.00 C ATOM 209 OD1 ASP 1 15 3.295 5.233 0.328 1.00 0.00 O ATOM 210 OD2 ASP 1 15 4.380 4.494 2.091 1.00 0.00 O ATOM 0 H ASP 1 15 7.702 4.645 -1.906 1.00 0.00 H new ATOM 0 HA ASP 1 15 5.634 4.234 -1.061 1.00 0.00 H new ATOM 0 HB2 ASP 1 15 6.445 5.456 1.131 1.00 0.00 H new ATOM 0 HB3 ASP 1 15 5.529 6.811 0.501 1.00 0.00 H new ATOM 215 N CYS 1 16 5.702 6.228 -3.153 1.00 0.00 N ATOM 216 CA CYS 1 16 5.072 6.973 -4.229 1.00 0.00 C ATOM 217 C CYS 1 16 5.804 6.725 -5.534 1.00 0.00 C ATOM 218 O CYS 1 16 6.853 7.314 -5.793 1.00 0.00 O ATOM 219 CB CYS 1 16 5.050 8.462 -3.939 1.00 0.00 C ATOM 220 SG CYS 1 16 4.083 9.412 -5.151 1.00 0.00 S ATOM 0 H CYS 1 16 6.594 5.804 -3.407 1.00 0.00 H new ATOM 0 HA CYS 1 16 4.042 6.625 -4.311 1.00 0.00 H new ATOM 0 HB2 CYS 1 16 4.636 8.626 -2.944 1.00 0.00 H new ATOM 0 HB3 CYS 1 16 6.073 8.838 -3.924 1.00 0.00 H new ATOM 225 N ASP 1 17 5.257 5.836 -6.344 1.00 0.00 N ATOM 226 CA ASP 1 17 5.869 5.492 -7.612 1.00 0.00 C ATOM 227 C ASP 1 17 5.113 6.104 -8.787 1.00 0.00 C ATOM 228 O ASP 1 17 3.904 5.925 -8.928 1.00 0.00 O ATOM 229 CB ASP 1 17 5.934 3.971 -7.743 1.00 0.00 C ATOM 230 CG ASP 1 17 4.576 3.347 -8.008 1.00 0.00 C ATOM 231 OD1 ASP 1 17 3.836 3.098 -7.033 1.00 0.00 O ATOM 232 OD2 ASP 1 17 4.254 3.107 -9.191 1.00 0.00 O ATOM 0 H ASP 1 17 4.389 5.339 -6.144 1.00 0.00 H new ATOM 0 HA ASP 1 17 6.878 5.903 -7.634 1.00 0.00 H new ATOM 0 HB2 ASP 1 17 6.614 3.709 -8.554 1.00 0.00 H new ATOM 0 HB3 ASP 1 17 6.351 3.549 -6.828 1.00 0.00 H new ATOM 237 N CYS 1 18 5.847 6.823 -9.627 1.00 0.00 N ATOM 238 CA CYS 1 18 5.271 7.468 -10.799 1.00 0.00 C ATOM 239 C CYS 1 18 6.369 7.814 -11.801 1.00 0.00 C ATOM 240 O CYS 1 18 7.354 8.465 -11.453 1.00 0.00 O ATOM 241 CB CYS 1 18 4.522 8.737 -10.388 1.00 0.00 C ATOM 242 SG CYS 1 18 2.797 8.459 -9.876 1.00 0.00 S ATOM 0 H CYS 1 18 6.850 6.974 -9.516 1.00 0.00 H new ATOM 0 HA CYS 1 18 4.568 6.779 -11.267 1.00 0.00 H new ATOM 0 HB2 CYS 1 18 5.060 9.212 -9.568 1.00 0.00 H new ATOM 0 HB3 CYS 1 18 4.532 9.437 -11.223 1.00 0.00 H new ATOM 247 N GLY 1 19 6.196 7.378 -13.045 1.00 0.00 N ATOM 248 CA GLY 1 19 7.184 7.654 -14.074 1.00 0.00 C ATOM 249 C GLY 1 19 7.582 9.117 -14.116 1.00 0.00 C ATOM 250 O GLY 1 19 8.768 9.446 -14.148 1.00 0.00 O ATOM 0 H GLY 1 19 5.390 6.838 -13.359 1.00 0.00 H new ATOM 0 HA2 GLY 1 19 8.070 7.044 -13.896 1.00 0.00 H new ATOM 0 HA3 GLY 1 19 6.785 7.361 -15.045 1.00 0.00 H new ATOM 254 N SER 1 20 6.587 9.994 -14.110 1.00 0.00 N ATOM 255 CA SER 1 20 6.832 11.431 -14.139 1.00 0.00 C ATOM 256 C SER 1 20 5.882 12.157 -13.188 1.00 0.00 C ATOM 257 O SER 1 20 4.719 11.778 -13.057 1.00 0.00 O ATOM 258 CB SER 1 20 6.667 11.972 -15.562 1.00 0.00 C ATOM 259 OG SER 1 20 6.048 11.015 -16.405 1.00 0.00 O ATOM 0 H SER 1 20 5.601 9.735 -14.085 1.00 0.00 H new ATOM 0 HA SER 1 20 7.856 11.610 -13.812 1.00 0.00 H new ATOM 0 HB2 SER 1 20 6.069 12.883 -15.541 1.00 0.00 H new ATOM 0 HB3 SER 1 20 7.643 12.241 -15.967 1.00 0.00 H new ATOM 0 HG SER 1 20 5.953 11.386 -17.307 1.00 0.00 H new ATOM 265 N PRO 1 21 6.360 13.217 -12.513 1.00 0.00 N ATOM 266 CA PRO 1 21 5.534 13.990 -11.580 1.00 0.00 C ATOM 267 C PRO 1 21 4.320 14.601 -12.270 1.00 0.00 C ATOM 268 O PRO 1 21 3.282 14.821 -11.645 1.00 0.00 O ATOM 269 CB PRO 1 21 6.477 15.090 -11.076 1.00 0.00 C ATOM 270 CG PRO 1 21 7.587 15.142 -12.069 1.00 0.00 C ATOM 271 CD PRO 1 21 7.729 13.748 -12.608 1.00 0.00 C ATOM 0 HA PRO 1 21 5.132 13.368 -10.780 1.00 0.00 H new ATOM 0 HB2 PRO 1 21 5.963 16.049 -11.010 1.00 0.00 H new ATOM 0 HB3 PRO 1 21 6.852 14.860 -10.079 1.00 0.00 H new ATOM 0 HG2 PRO 1 21 7.362 15.848 -12.868 1.00 0.00 H new ATOM 0 HG3 PRO 1 21 8.513 15.475 -11.601 1.00 0.00 H new ATOM 0 HD2 PRO 1 21 8.092 13.747 -13.636 1.00 0.00 H new ATOM 0 HD3 PRO 1 21 8.433 13.158 -12.021 1.00 0.00 H new ATOM 279 N ALA 1 22 4.455 14.865 -13.566 1.00 0.00 N ATOM 280 CA ALA 1 22 3.370 15.442 -14.348 1.00 0.00 C ATOM 281 C ALA 1 22 2.447 14.352 -14.883 1.00 0.00 C ATOM 282 O ALA 1 22 1.250 14.572 -15.068 1.00 0.00 O ATOM 283 CB ALA 1 22 3.928 16.274 -15.494 1.00 0.00 C ATOM 0 H ALA 1 22 5.308 14.688 -14.097 1.00 0.00 H new ATOM 0 HA ALA 1 22 2.787 16.092 -13.695 1.00 0.00 H new ATOM 0 HB1 ALA 1 22 3.105 16.699 -16.069 1.00 0.00 H new ATOM 0 HB2 ALA 1 22 4.544 17.079 -15.093 1.00 0.00 H new ATOM 0 HB3 ALA 1 22 4.535 15.641 -16.141 1.00 0.00 H new ATOM 289 N ASN 1 23 3.013 13.172 -15.119 1.00 0.00 N ATOM 290 CA ASN 1 23 2.245 12.039 -15.623 1.00 0.00 C ATOM 291 C ASN 1 23 2.049 10.996 -14.527 1.00 0.00 C ATOM 292 O ASN 1 23 1.766 9.831 -14.806 1.00 0.00 O ATOM 293 CB ASN 1 23 2.949 11.409 -16.826 1.00 0.00 C ATOM 294 CG ASN 1 23 3.399 12.443 -17.840 1.00 0.00 C ATOM 295 OD1 ASN 1 23 4.053 13.426 -17.493 1.00 0.00 O ATOM 296 ND2 ASN 1 23 3.049 12.225 -19.102 1.00 0.00 N ATOM 0 H ASN 1 23 4.003 12.976 -14.969 1.00 0.00 H new ATOM 0 HA ASN 1 23 1.267 12.402 -15.939 1.00 0.00 H new ATOM 0 HB2 ASN 1 23 3.814 10.842 -16.481 1.00 0.00 H new ATOM 0 HB3 ASN 1 23 2.275 10.701 -17.308 1.00 0.00 H new ATOM 0 HD21 ASN 1 23 3.323 12.886 -19.829 1.00 0.00 H new ATOM 0 HD22 ASN 1 23 2.506 11.396 -19.345 1.00 0.00 H new ATOM 303 N CYS 1 24 2.207 11.427 -13.280 1.00 0.00 N ATOM 304 CA CYS 1 24 2.054 10.547 -12.136 1.00 0.00 C ATOM 305 C CYS 1 24 0.647 9.978 -12.084 1.00 0.00 C ATOM 306 O CYS 1 24 -0.243 10.545 -11.451 1.00 0.00 O ATOM 307 CB CYS 1 24 2.364 11.303 -10.845 1.00 0.00 C ATOM 308 SG CYS 1 24 2.160 10.309 -9.331 1.00 0.00 S ATOM 0 H CYS 1 24 2.443 12.390 -13.039 1.00 0.00 H new ATOM 0 HA CYS 1 24 2.757 9.721 -12.240 1.00 0.00 H new ATOM 0 HB2 CYS 1 24 3.389 11.671 -10.890 1.00 0.00 H new ATOM 0 HB3 CYS 1 24 1.714 12.176 -10.783 1.00 0.00 H new ATOM 313 N GLN 1 25 0.455 8.856 -12.759 1.00 0.00 N ATOM 314 CA GLN 1 25 -0.846 8.195 -12.802 1.00 0.00 C ATOM 315 C GLN 1 25 -1.207 7.580 -11.448 1.00 0.00 C ATOM 316 O GLN 1 25 -1.564 6.405 -11.365 1.00 0.00 O ATOM 317 CB GLN 1 25 -0.852 7.114 -13.885 1.00 0.00 C ATOM 318 CG GLN 1 25 0.118 5.976 -13.614 1.00 0.00 C ATOM 319 CD GLN 1 25 0.487 5.212 -14.870 1.00 0.00 C ATOM 320 OE1 GLN 1 25 -0.321 4.455 -15.410 1.00 0.00 O ATOM 321 NE2 GLN 1 25 1.712 5.406 -15.343 1.00 0.00 N ATOM 0 H GLN 1 25 1.185 8.380 -13.288 1.00 0.00 H new ATOM 0 HA GLN 1 25 -1.596 8.950 -13.040 1.00 0.00 H new ATOM 0 HB2 GLN 1 25 -1.859 6.708 -13.976 1.00 0.00 H new ATOM 0 HB3 GLN 1 25 -0.605 7.570 -14.844 1.00 0.00 H new ATOM 0 HG2 GLN 1 25 1.023 6.376 -13.158 1.00 0.00 H new ATOM 0 HG3 GLN 1 25 -0.326 5.289 -12.893 1.00 0.00 H new ATOM 0 HE21 GLN 1 25 2.349 6.042 -14.864 1.00 0.00 H new ATOM 0 HE22 GLN 1 25 2.016 4.919 -16.186 1.00 0.00 H new ATOM 330 N ASP 1 26 -1.122 8.384 -10.392 1.00 0.00 N ATOM 331 CA ASP 1 26 -1.448 7.926 -9.048 1.00 0.00 C ATOM 332 C ASP 1 26 -1.999 9.079 -8.215 1.00 0.00 C ATOM 333 O ASP 1 26 -1.241 9.862 -7.644 1.00 0.00 O ATOM 334 CB ASP 1 26 -0.211 7.334 -8.371 1.00 0.00 C ATOM 335 CG ASP 1 26 0.277 6.074 -9.058 1.00 0.00 C ATOM 336 OD1 ASP 1 26 0.856 6.184 -10.159 1.00 0.00 O ATOM 337 OD2 ASP 1 26 0.080 4.976 -8.495 1.00 0.00 O ATOM 0 H ASP 1 26 -0.829 9.360 -10.443 1.00 0.00 H new ATOM 0 HA ASP 1 26 -2.210 7.150 -9.123 1.00 0.00 H new ATOM 0 HB2 ASP 1 26 0.588 8.075 -8.368 1.00 0.00 H new ATOM 0 HB3 ASP 1 26 -0.442 7.110 -7.330 1.00 0.00 H new ATOM 342 N ARG 1 27 -3.322 9.181 -8.157 1.00 0.00 N ATOM 343 CA ARG 1 27 -3.976 10.243 -7.401 1.00 0.00 C ATOM 344 C ARG 1 27 -3.761 10.075 -5.899 1.00 0.00 C ATOM 345 O ARG 1 27 -4.033 10.990 -5.121 1.00 0.00 O ATOM 346 CB ARG 1 27 -5.474 10.267 -7.711 1.00 0.00 C ATOM 347 CG ARG 1 27 -6.187 8.970 -7.365 1.00 0.00 C ATOM 348 CD ARG 1 27 -7.679 9.063 -7.644 1.00 0.00 C ATOM 349 NE ARG 1 27 -7.960 9.209 -9.070 1.00 0.00 N ATOM 350 CZ ARG 1 27 -7.931 8.202 -9.939 1.00 0.00 C ATOM 351 NH1 ARG 1 27 -7.633 6.974 -9.532 1.00 0.00 N ATOM 352 NH2 ARG 1 27 -8.200 8.422 -11.219 1.00 0.00 N ATOM 0 H ARG 1 27 -3.963 8.541 -8.625 1.00 0.00 H new ATOM 0 HA ARG 1 27 -3.527 11.189 -7.703 1.00 0.00 H new ATOM 0 HB2 ARG 1 27 -5.938 11.085 -7.160 1.00 0.00 H new ATOM 0 HB3 ARG 1 27 -5.614 10.477 -8.771 1.00 0.00 H new ATOM 0 HG2 ARG 1 27 -5.758 8.152 -7.944 1.00 0.00 H new ATOM 0 HG3 ARG 1 27 -6.026 8.735 -6.313 1.00 0.00 H new ATOM 0 HD2 ARG 1 27 -8.175 8.169 -7.266 1.00 0.00 H new ATOM 0 HD3 ARG 1 27 -8.097 9.912 -7.103 1.00 0.00 H new ATOM 0 HE ARG 1 27 -8.192 10.138 -9.420 1.00 0.00 H new ATOM 0 HH11 ARG 1 27 -7.425 6.799 -8.549 1.00 0.00 H new ATOM 0 HH12 ARG 1 27 -7.612 6.206 -10.202 1.00 0.00 H new ATOM 0 HH21 ARG 1 27 -8.429 9.364 -11.537 1.00 0.00 H new ATOM 0 HH22 ARG 1 27 -8.178 7.650 -11.885 1.00 0.00 H new ATOM 366 N CYS 1 28 -3.277 8.905 -5.492 1.00 0.00 N ATOM 367 CA CYS 1 28 -3.038 8.632 -4.080 1.00 0.00 C ATOM 368 C CYS 1 28 -1.584 8.912 -3.692 1.00 0.00 C ATOM 369 O CYS 1 28 -1.133 8.504 -2.622 1.00 0.00 O ATOM 370 CB CYS 1 28 -3.386 7.177 -3.755 1.00 0.00 C ATOM 371 SG CYS 1 28 -4.932 6.580 -4.516 1.00 0.00 S ATOM 0 H CYS 1 28 -3.044 8.134 -6.118 1.00 0.00 H new ATOM 0 HA CYS 1 28 -3.679 9.298 -3.503 1.00 0.00 H new ATOM 0 HB2 CYS 1 28 -2.565 6.539 -4.082 1.00 0.00 H new ATOM 0 HB3 CYS 1 28 -3.463 7.068 -2.673 1.00 0.00 H new ATOM 376 N CYS 1 29 -0.850 9.609 -4.557 1.00 0.00 N ATOM 377 CA CYS 1 29 0.547 9.925 -4.273 1.00 0.00 C ATOM 378 C CYS 1 29 1.149 10.822 -5.355 1.00 0.00 C ATOM 379 O CYS 1 29 0.788 10.726 -6.527 1.00 0.00 O ATOM 380 CB CYS 1 29 1.354 8.627 -4.124 1.00 0.00 C ATOM 381 SG CYS 1 29 2.466 8.244 -5.518 1.00 0.00 S ATOM 0 H CYS 1 29 -1.194 9.962 -5.450 1.00 0.00 H new ATOM 0 HA CYS 1 29 0.591 10.478 -3.335 1.00 0.00 H new ATOM 0 HB2 CYS 1 29 1.948 8.689 -3.212 1.00 0.00 H new ATOM 0 HB3 CYS 1 29 0.659 7.798 -3.996 1.00 0.00 H new ATOM 386 N ASN 1 30 2.075 11.692 -4.952 1.00 0.00 N ATOM 387 CA ASN 1 30 2.729 12.600 -5.893 1.00 0.00 C ATOM 388 C ASN 1 30 4.213 12.260 -6.048 1.00 0.00 C ATOM 389 O ASN 1 30 4.948 12.159 -5.059 1.00 0.00 O ATOM 390 CB ASN 1 30 2.549 14.054 -5.448 1.00 0.00 C ATOM 391 CG ASN 1 30 3.315 14.384 -4.183 1.00 0.00 C ATOM 392 OD1 ASN 1 30 3.177 13.708 -3.164 1.00 0.00 O ATOM 393 ND2 ASN 1 30 4.128 15.431 -4.246 1.00 0.00 N ATOM 0 H ASN 1 30 2.388 11.787 -3.986 1.00 0.00 H new ATOM 0 HA ASN 1 30 2.256 12.476 -6.867 1.00 0.00 H new ATOM 0 HB2 ASN 1 30 2.877 14.717 -6.249 1.00 0.00 H new ATOM 0 HB3 ASN 1 30 1.489 14.250 -5.286 1.00 0.00 H new ATOM 0 HD21 ASN 1 30 4.671 15.705 -3.427 1.00 0.00 H new ATOM 0 HD22 ASN 1 30 4.210 15.962 -5.113 1.00 0.00 H new ATOM 400 N ALA 1 31 4.640 12.068 -7.297 1.00 0.00 N ATOM 401 CA ALA 1 31 6.027 11.724 -7.599 1.00 0.00 C ATOM 402 C ALA 1 31 6.968 12.886 -7.294 1.00 0.00 C ATOM 403 O ALA 1 31 8.111 12.681 -6.886 1.00 0.00 O ATOM 404 CB ALA 1 31 6.157 11.315 -9.059 1.00 0.00 C ATOM 0 H ALA 1 31 4.040 12.146 -8.118 1.00 0.00 H new ATOM 0 HA ALA 1 31 6.312 10.886 -6.963 1.00 0.00 H new ATOM 0 HB1 ALA 1 31 7.195 11.060 -9.275 1.00 0.00 H new ATOM 0 HB2 ALA 1 31 5.523 10.449 -9.252 1.00 0.00 H new ATOM 0 HB3 ALA 1 31 5.846 12.142 -9.698 1.00 0.00 H new ATOM 410 N ALA 1 32 6.479 14.107 -7.499 1.00 0.00 N ATOM 411 CA ALA 1 32 7.274 15.308 -7.251 1.00 0.00 C ATOM 412 C ALA 1 32 7.960 15.255 -5.888 1.00 0.00 C ATOM 413 O ALA 1 32 8.992 15.892 -5.677 1.00 0.00 O ATOM 414 CB ALA 1 32 6.398 16.548 -7.352 1.00 0.00 C ATOM 0 H ALA 1 32 5.534 14.291 -7.837 1.00 0.00 H new ATOM 0 HA ALA 1 32 8.052 15.356 -8.013 1.00 0.00 H new ATOM 0 HB1 ALA 1 32 7.002 17.436 -7.165 1.00 0.00 H new ATOM 0 HB2 ALA 1 32 5.965 16.607 -8.350 1.00 0.00 H new ATOM 0 HB3 ALA 1 32 5.599 16.490 -6.613 1.00 0.00 H new ATOM 420 N THR 1 33 7.383 14.489 -4.970 1.00 0.00 N ATOM 421 CA THR 1 33 7.937 14.346 -3.630 1.00 0.00 C ATOM 422 C THR 1 33 8.326 12.901 -3.364 1.00 0.00 C ATOM 423 O THR 1 33 9.162 12.616 -2.506 1.00 0.00 O ATOM 424 CB THR 1 33 6.914 14.790 -2.583 1.00 0.00 C ATOM 425 OG1 THR 1 33 7.539 15.003 -1.330 1.00 0.00 O ATOM 426 CG2 THR 1 33 5.796 13.783 -2.375 1.00 0.00 C ATOM 0 H THR 1 33 6.528 13.956 -5.130 1.00 0.00 H new ATOM 0 HA THR 1 33 8.824 14.975 -3.563 1.00 0.00 H new ATOM 0 HB THR 1 33 6.484 15.713 -2.971 1.00 0.00 H new ATOM 0 HG1 THR 1 33 6.869 15.288 -0.674 1.00 0.00 H new ATOM 0 HG21 THR 1 33 5.104 14.158 -1.620 1.00 0.00 H new ATOM 0 HG22 THR 1 33 5.262 13.633 -3.314 1.00 0.00 H new ATOM 0 HG23 THR 1 33 6.218 12.835 -2.042 1.00 0.00 H new ATOM 434 N CYS 1 34 7.685 11.990 -4.085 1.00 0.00 N ATOM 435 CA CYS 1 34 7.927 10.574 -3.910 1.00 0.00 C ATOM 436 C CYS 1 34 7.311 10.120 -2.599 1.00 0.00 C ATOM 437 O CYS 1 34 7.929 9.405 -1.813 1.00 0.00 O ATOM 438 CB CYS 1 34 9.425 10.261 -3.946 1.00 0.00 C ATOM 439 SG CYS 1 34 9.869 8.942 -5.121 1.00 0.00 S ATOM 0 H CYS 1 34 6.991 12.214 -4.799 1.00 0.00 H new ATOM 0 HA CYS 1 34 7.463 10.031 -4.733 1.00 0.00 H new ATOM 0 HB2 CYS 1 34 9.970 11.168 -4.208 1.00 0.00 H new ATOM 0 HB3 CYS 1 34 9.751 9.970 -2.947 1.00 0.00 H new ATOM 444 N LYS 1 35 6.073 10.550 -2.374 1.00 0.00 N ATOM 445 CA LYS 1 35 5.355 10.190 -1.160 1.00 0.00 C ATOM 446 C LYS 1 35 3.848 10.355 -1.346 1.00 0.00 C ATOM 447 O LYS 1 35 3.395 11.098 -2.217 1.00 0.00 O ATOM 448 CB LYS 1 35 5.857 11.033 0.024 1.00 0.00 C ATOM 449 CG LYS 1 35 5.061 12.308 0.281 1.00 0.00 C ATOM 450 CD LYS 1 35 4.064 12.123 1.413 1.00 0.00 C ATOM 451 CE LYS 1 35 3.272 13.395 1.671 1.00 0.00 C ATOM 452 NZ LYS 1 35 1.909 13.105 2.196 1.00 0.00 N ATOM 0 H LYS 1 35 5.549 11.146 -3.015 1.00 0.00 H new ATOM 0 HA LYS 1 35 5.549 9.139 -0.944 1.00 0.00 H new ATOM 0 HB2 LYS 1 35 5.835 10.419 0.925 1.00 0.00 H new ATOM 0 HB3 LYS 1 35 6.899 11.301 -0.154 1.00 0.00 H new ATOM 0 HG2 LYS 1 35 5.744 13.122 0.525 1.00 0.00 H new ATOM 0 HG3 LYS 1 35 4.532 12.598 -0.627 1.00 0.00 H new ATOM 0 HD2 LYS 1 35 3.380 11.311 1.168 1.00 0.00 H new ATOM 0 HD3 LYS 1 35 4.592 11.832 2.321 1.00 0.00 H new ATOM 0 HE2 LYS 1 35 3.810 14.019 2.384 1.00 0.00 H new ATOM 0 HE3 LYS 1 35 3.191 13.966 0.746 1.00 0.00 H new ATOM 0 HZ1 LYS 1 35 1.433 13.997 2.438 1.00 0.00 H new ATOM 0 HZ2 LYS 1 35 1.357 12.604 1.471 1.00 0.00 H new ATOM 0 HZ3 LYS 1 35 1.984 12.511 3.046 1.00 0.00 H new ATOM 466 N LEU 1 36 3.082 9.656 -0.517 1.00 0.00 N ATOM 467 CA LEU 1 36 1.624 9.710 -0.568 1.00 0.00 C ATOM 468 C LEU 1 36 1.126 11.151 -0.689 1.00 0.00 C ATOM 469 O LEU 1 36 1.773 12.082 -0.210 1.00 0.00 O ATOM 470 CB LEU 1 36 1.037 9.066 0.691 1.00 0.00 C ATOM 471 CG LEU 1 36 0.970 7.535 0.678 1.00 0.00 C ATOM 472 CD1 LEU 1 36 1.395 6.970 2.026 1.00 0.00 C ATOM 473 CD2 LEU 1 36 -0.434 7.075 0.329 1.00 0.00 C ATOM 0 H LEU 1 36 3.450 9.038 0.206 1.00 0.00 H new ATOM 0 HA LEU 1 36 1.296 9.161 -1.450 1.00 0.00 H new ATOM 0 HB2 LEU 1 36 1.631 9.379 1.549 1.00 0.00 H new ATOM 0 HB3 LEU 1 36 0.030 9.455 0.842 1.00 0.00 H new ATOM 0 HG LEU 1 36 1.658 7.164 -0.081 1.00 0.00 H new ATOM 0 HD11 LEU 1 36 1.341 5.882 1.998 1.00 0.00 H new ATOM 0 HD12 LEU 1 36 2.418 7.277 2.243 1.00 0.00 H new ATOM 0 HD13 LEU 1 36 0.731 7.346 2.804 1.00 0.00 H new ATOM 0 HD21 LEU 1 36 -0.469 5.986 0.323 1.00 0.00 H new ATOM 0 HD22 LEU 1 36 -1.137 7.456 1.070 1.00 0.00 H new ATOM 0 HD23 LEU 1 36 -0.706 7.452 -0.657 1.00 0.00 H new ATOM 485 N THR 1 37 -0.027 11.326 -1.327 1.00 0.00 N ATOM 486 CA THR 1 37 -0.608 12.655 -1.502 1.00 0.00 C ATOM 487 C THR 1 37 -1.593 12.960 -0.377 1.00 0.00 C ATOM 488 O THR 1 37 -2.041 12.053 0.324 1.00 0.00 O ATOM 489 CB THR 1 37 -1.317 12.758 -2.854 1.00 0.00 C ATOM 490 OG1 THR 1 37 -1.931 11.529 -3.194 1.00 0.00 O ATOM 491 CG2 THR 1 37 -0.393 13.138 -3.990 1.00 0.00 C ATOM 0 H THR 1 37 -0.577 10.568 -1.731 1.00 0.00 H new ATOM 0 HA THR 1 37 0.200 13.385 -1.472 1.00 0.00 H new ATOM 0 HB THR 1 37 -2.057 13.549 -2.730 1.00 0.00 H new ATOM 0 HG1 THR 1 37 -2.600 11.680 -3.894 1.00 0.00 H new ATOM 0 HG21 THR 1 37 -0.961 13.193 -4.918 1.00 0.00 H new ATOM 0 HG22 THR 1 37 0.058 14.108 -3.783 1.00 0.00 H new ATOM 0 HG23 THR 1 37 0.391 12.387 -4.088 1.00 0.00 H new ATOM 499 N PRO 1 38 -1.952 14.242 -0.190 1.00 0.00 N ATOM 500 CA PRO 1 38 -2.895 14.649 0.854 1.00 0.00 C ATOM 501 C PRO 1 38 -4.170 13.813 0.820 1.00 0.00 C ATOM 502 O PRO 1 38 -4.919 13.844 -0.156 1.00 0.00 O ATOM 503 CB PRO 1 38 -3.202 16.120 0.527 1.00 0.00 C ATOM 504 CG PRO 1 38 -2.613 16.366 -0.826 1.00 0.00 C ATOM 505 CD PRO 1 38 -1.483 15.391 -0.973 1.00 0.00 C ATOM 0 HA PRO 1 38 -2.482 14.511 1.853 1.00 0.00 H new ATOM 0 HB2 PRO 1 38 -4.276 16.305 0.526 1.00 0.00 H new ATOM 0 HB3 PRO 1 38 -2.765 16.786 1.271 1.00 0.00 H new ATOM 0 HG2 PRO 1 38 -3.358 16.219 -1.608 1.00 0.00 H new ATOM 0 HG3 PRO 1 38 -2.256 17.392 -0.915 1.00 0.00 H new ATOM 0 HD2 PRO 1 38 -1.308 15.127 -2.016 1.00 0.00 H new ATOM 0 HD3 PRO 1 38 -0.547 15.792 -0.584 1.00 0.00 H new ATOM 513 N GLY 1 39 -4.402 13.057 1.887 1.00 0.00 N ATOM 514 CA GLY 1 39 -5.578 12.211 1.953 1.00 0.00 C ATOM 515 C GLY 1 39 -5.268 10.772 1.586 1.00 0.00 C ATOM 516 O GLY 1 39 -6.070 9.873 1.837 1.00 0.00 O ATOM 0 H GLY 1 39 -3.797 13.015 2.707 1.00 0.00 H new ATOM 0 HA2 GLY 1 39 -5.993 12.246 2.960 1.00 0.00 H new ATOM 0 HA3 GLY 1 39 -6.342 12.600 1.280 1.00 0.00 H new ATOM 520 N SER 1 40 -4.097 10.555 0.988 1.00 0.00 N ATOM 521 CA SER 1 40 -3.679 9.219 0.585 1.00 0.00 C ATOM 522 C SER 1 40 -2.883 8.543 1.698 1.00 0.00 C ATOM 523 O SER 1 40 -1.812 9.013 2.080 1.00 0.00 O ATOM 524 CB SER 1 40 -2.839 9.294 -0.689 1.00 0.00 C ATOM 525 OG SER 1 40 -3.333 10.293 -1.564 1.00 0.00 O ATOM 0 H SER 1 40 -3.423 11.290 0.773 1.00 0.00 H new ATOM 0 HA SER 1 40 -4.571 8.624 0.389 1.00 0.00 H new ATOM 0 HB2 SER 1 40 -1.802 9.510 -0.433 1.00 0.00 H new ATOM 0 HB3 SER 1 40 -2.848 8.327 -1.193 1.00 0.00 H new ATOM 0 HG SER 1 40 -2.583 10.803 -1.935 1.00 0.00 H new ATOM 531 N GLN 1 41 -3.419 7.445 2.225 1.00 0.00 N ATOM 532 CA GLN 1 41 -2.761 6.719 3.307 1.00 0.00 C ATOM 533 C GLN 1 41 -2.302 5.324 2.878 1.00 0.00 C ATOM 534 O GLN 1 41 -2.013 4.483 3.728 1.00 0.00 O ATOM 535 CB GLN 1 41 -3.705 6.604 4.507 1.00 0.00 C ATOM 536 CG GLN 1 41 -3.357 7.546 5.647 1.00 0.00 C ATOM 537 CD GLN 1 41 -1.984 7.276 6.229 1.00 0.00 C ATOM 538 OE1 GLN 1 41 -0.971 7.944 5.691 1.00 0.00 O flip ATOM 539 NE2 GLN 1 41 -1.835 6.476 7.153 1.00 0.00 N flip ATOM 0 H GLN 1 41 -4.304 7.040 1.921 1.00 0.00 H new ATOM 0 HA GLN 1 41 -1.872 7.286 3.583 1.00 0.00 H new ATOM 0 HB2 GLN 1 41 -4.724 6.807 4.178 1.00 0.00 H new ATOM 0 HB3 GLN 1 41 -3.687 5.578 4.876 1.00 0.00 H new ATOM 0 HG2 GLN 1 41 -3.400 8.575 5.289 1.00 0.00 H new ATOM 0 HG3 GLN 1 41 -4.106 7.451 6.433 1.00 0.00 H new ATOM 0 HE21 GLN 1 41 -2.642 5.984 7.537 1.00 0.00 H new ATOM 0 HE22 GLN 1 41 -0.905 6.305 7.535 1.00 0.00 H new ATOM 548 N CYS 1 42 -2.236 5.066 1.573 1.00 0.00 N ATOM 549 CA CYS 1 42 -1.811 3.752 1.095 1.00 0.00 C ATOM 550 C CYS 1 42 -1.058 3.832 -0.232 1.00 0.00 C ATOM 551 O CYS 1 42 0.052 3.314 -0.351 1.00 0.00 O ATOM 552 CB CYS 1 42 -3.016 2.814 0.986 1.00 0.00 C ATOM 553 SG CYS 1 42 -4.209 3.243 -0.323 1.00 0.00 S ATOM 0 H CYS 1 42 -2.467 5.736 0.839 1.00 0.00 H new ATOM 0 HA CYS 1 42 -1.112 3.347 1.827 1.00 0.00 H new ATOM 0 HB2 CYS 1 42 -2.654 1.801 0.809 1.00 0.00 H new ATOM 0 HB3 CYS 1 42 -3.537 2.804 1.943 1.00 0.00 H new ATOM 558 N ASN 1 43 -1.662 4.473 -1.225 1.00 0.00 N ATOM 559 CA ASN 1 43 -1.053 4.617 -2.548 1.00 0.00 C ATOM 560 C ASN 1 43 -0.940 3.272 -3.270 1.00 0.00 C ATOM 561 O ASN 1 43 -0.930 3.221 -4.500 1.00 0.00 O ATOM 562 CB ASN 1 43 0.327 5.274 -2.435 1.00 0.00 C ATOM 563 CG ASN 1 43 1.036 5.372 -3.773 1.00 0.00 C ATOM 564 OD1 ASN 1 43 0.428 5.713 -4.787 1.00 0.00 O ATOM 565 ND2 ASN 1 43 2.329 5.070 -3.781 1.00 0.00 N ATOM 0 H ASN 1 43 -2.582 4.906 -1.141 1.00 0.00 H new ATOM 0 HA ASN 1 43 -1.706 5.258 -3.140 1.00 0.00 H new ATOM 0 HB2 ASN 1 43 0.217 6.273 -2.012 1.00 0.00 H new ATOM 0 HB3 ASN 1 43 0.943 4.701 -1.742 1.00 0.00 H new ATOM 0 HD21 ASN 1 43 2.858 5.116 -4.652 1.00 0.00 H new ATOM 0 HD22 ASN 1 43 2.793 4.792 -2.916 1.00 0.00 H new ATOM 572 N TYR 1 44 -0.858 2.191 -2.501 1.00 0.00 N ATOM 573 CA TYR 1 44 -0.745 0.846 -3.057 1.00 0.00 C ATOM 574 C TYR 1 44 -0.602 -0.181 -1.937 1.00 0.00 C ATOM 575 O TYR 1 44 -0.324 0.175 -0.792 1.00 0.00 O ATOM 576 CB TYR 1 44 0.458 0.751 -4.006 1.00 0.00 C ATOM 577 CG TYR 1 44 1.792 0.673 -3.294 1.00 0.00 C ATOM 578 CD1 TYR 1 44 2.296 -0.546 -2.858 1.00 0.00 C ATOM 579 CD2 TYR 1 44 2.542 1.816 -3.054 1.00 0.00 C ATOM 580 CE1 TYR 1 44 3.510 -0.624 -2.204 1.00 0.00 C ATOM 581 CE2 TYR 1 44 3.759 1.747 -2.401 1.00 0.00 C ATOM 582 CZ TYR 1 44 4.237 0.525 -1.978 1.00 0.00 C ATOM 583 OH TYR 1 44 5.447 0.451 -1.326 1.00 0.00 O ATOM 0 H TYR 1 44 -0.868 2.221 -1.481 1.00 0.00 H new ATOM 0 HA TYR 1 44 -1.653 0.634 -3.621 1.00 0.00 H new ATOM 0 HB2 TYR 1 44 0.342 -0.129 -4.638 1.00 0.00 H new ATOM 0 HB3 TYR 1 44 0.459 1.619 -4.665 1.00 0.00 H new ATOM 0 HD1 TYR 1 44 1.729 -1.448 -3.033 1.00 0.00 H new ATOM 0 HD2 TYR 1 44 2.169 2.775 -3.383 1.00 0.00 H new ATOM 0 HE1 TYR 1 44 3.887 -1.580 -1.872 1.00 0.00 H new ATOM 0 HE2 TYR 1 44 4.332 2.645 -2.223 1.00 0.00 H new ATOM 0 HH TYR 1 44 5.865 -0.416 -1.510 1.00 0.00 H new ATOM 593 N GLY 1 45 -0.783 -1.454 -2.272 1.00 0.00 N ATOM 594 CA GLY 1 45 -0.658 -2.503 -1.276 1.00 0.00 C ATOM 595 C GLY 1 45 -1.972 -3.201 -0.987 1.00 0.00 C ATOM 596 O GLY 1 45 -3.036 -2.739 -1.400 1.00 0.00 O ATOM 0 H GLY 1 45 -1.013 -1.778 -3.211 1.00 0.00 H new ATOM 0 HA2 GLY 1 45 0.070 -3.238 -1.619 1.00 0.00 H new ATOM 0 HA3 GLY 1 45 -0.269 -2.075 -0.352 1.00 0.00 H new ATOM 600 N GLU 1 46 -1.894 -4.317 -0.270 1.00 0.00 N ATOM 601 CA GLU 1 46 -3.077 -5.091 0.083 1.00 0.00 C ATOM 602 C GLU 1 46 -4.058 -4.253 0.892 1.00 0.00 C ATOM 603 O GLU 1 46 -5.263 -4.265 0.636 1.00 0.00 O ATOM 604 CB GLU 1 46 -2.669 -6.321 0.894 1.00 0.00 C ATOM 605 CG GLU 1 46 -2.412 -7.554 0.044 1.00 0.00 C ATOM 606 CD GLU 1 46 -1.409 -7.300 -1.064 1.00 0.00 C ATOM 607 OE1 GLU 1 46 -0.221 -7.076 -0.750 1.00 0.00 O ATOM 608 OE2 GLU 1 46 -1.811 -7.326 -2.246 1.00 0.00 O ATOM 0 H GLU 1 46 -1.019 -4.707 0.079 1.00 0.00 H new ATOM 0 HA GLU 1 46 -3.566 -5.403 -0.840 1.00 0.00 H new ATOM 0 HB2 GLU 1 46 -1.769 -6.088 1.463 1.00 0.00 H new ATOM 0 HB3 GLU 1 46 -3.453 -6.546 1.617 1.00 0.00 H new ATOM 0 HG2 GLU 1 46 -2.048 -8.360 0.681 1.00 0.00 H new ATOM 0 HG3 GLU 1 46 -3.352 -7.892 -0.392 1.00 0.00 H new ATOM 615 N CYS 1 47 -3.532 -3.537 1.876 1.00 0.00 N ATOM 616 CA CYS 1 47 -4.353 -2.701 2.740 1.00 0.00 C ATOM 617 C CYS 1 47 -4.823 -1.438 2.019 1.00 0.00 C ATOM 618 O CYS 1 47 -5.757 -0.775 2.467 1.00 0.00 O ATOM 619 CB CYS 1 47 -3.569 -2.332 3.997 1.00 0.00 C ATOM 620 SG CYS 1 47 -3.677 -3.573 5.323 1.00 0.00 S ATOM 0 H CYS 1 47 -2.536 -3.519 2.096 1.00 0.00 H new ATOM 0 HA CYS 1 47 -5.240 -3.270 3.019 1.00 0.00 H new ATOM 0 HB2 CYS 1 47 -2.522 -2.189 3.731 1.00 0.00 H new ATOM 0 HB3 CYS 1 47 -3.936 -1.378 4.375 1.00 0.00 H new ATOM 625 N CYS 1 48 -4.174 -1.099 0.909 1.00 0.00 N ATOM 626 CA CYS 1 48 -4.539 0.091 0.156 1.00 0.00 C ATOM 627 C CYS 1 48 -5.917 -0.050 -0.482 1.00 0.00 C ATOM 628 O CYS 1 48 -6.246 -1.082 -1.068 1.00 0.00 O ATOM 629 CB CYS 1 48 -3.505 0.367 -0.935 1.00 0.00 C ATOM 630 SG CYS 1 48 -3.769 1.940 -1.814 1.00 0.00 S ATOM 0 H CYS 1 48 -3.397 -1.630 0.515 1.00 0.00 H new ATOM 0 HA CYS 1 48 -4.566 0.924 0.858 1.00 0.00 H new ATOM 0 HB2 CYS 1 48 -2.511 0.374 -0.488 1.00 0.00 H new ATOM 0 HB3 CYS 1 48 -3.525 -0.450 -1.657 1.00 0.00 H new ATOM 635 N ASP 1 49 -6.713 1.008 -0.364 1.00 0.00 N ATOM 636 CA ASP 1 49 -8.058 1.037 -0.924 1.00 0.00 C ATOM 637 C ASP 1 49 -8.552 2.477 -1.026 1.00 0.00 C ATOM 638 O ASP 1 49 -8.864 3.108 -0.016 1.00 0.00 O ATOM 639 CB ASP 1 49 -9.014 0.213 -0.061 1.00 0.00 C ATOM 640 CG ASP 1 49 -10.037 -0.541 -0.888 1.00 0.00 C ATOM 641 OD1 ASP 1 49 -9.726 -0.881 -2.049 1.00 0.00 O ATOM 642 OD2 ASP 1 49 -11.148 -0.790 -0.376 1.00 0.00 O ATOM 0 H ASP 1 49 -6.445 1.865 0.120 1.00 0.00 H new ATOM 0 HA ASP 1 49 -8.029 0.601 -1.923 1.00 0.00 H new ATOM 0 HB2 ASP 1 49 -8.440 -0.496 0.536 1.00 0.00 H new ATOM 0 HB3 ASP 1 49 -9.530 0.873 0.636 1.00 0.00 H new ATOM 647 N GLN 1 50 -8.608 2.997 -2.248 1.00 0.00 N ATOM 648 CA GLN 1 50 -9.053 4.369 -2.472 1.00 0.00 C ATOM 649 C GLN 1 50 -8.122 5.352 -1.768 1.00 0.00 C ATOM 650 O GLN 1 50 -8.569 6.323 -1.158 1.00 0.00 O ATOM 651 CB GLN 1 50 -10.487 4.553 -1.971 1.00 0.00 C ATOM 652 CG GLN 1 50 -11.198 5.746 -2.589 1.00 0.00 C ATOM 653 CD GLN 1 50 -12.303 6.288 -1.704 1.00 0.00 C ATOM 654 OE1 GLN 1 50 -13.125 5.533 -1.185 1.00 0.00 O ATOM 655 NE2 GLN 1 50 -12.328 7.604 -1.528 1.00 0.00 N ATOM 0 H GLN 1 50 -8.352 2.492 -3.096 1.00 0.00 H new ATOM 0 HA GLN 1 50 -9.028 4.569 -3.543 1.00 0.00 H new ATOM 0 HB2 GLN 1 50 -11.057 3.649 -2.186 1.00 0.00 H new ATOM 0 HB3 GLN 1 50 -10.472 4.670 -0.887 1.00 0.00 H new ATOM 0 HG2 GLN 1 50 -10.473 6.536 -2.783 1.00 0.00 H new ATOM 0 HG3 GLN 1 50 -11.618 5.455 -3.552 1.00 0.00 H new ATOM 0 HE21 GLN 1 50 -11.626 8.192 -1.978 1.00 0.00 H new ATOM 0 HE22 GLN 1 50 -13.049 8.027 -0.943 1.00 0.00 H new ATOM 664 N CYS 1 51 -6.822 5.084 -1.854 1.00 0.00 N ATOM 665 CA CYS 1 51 -5.816 5.933 -1.223 1.00 0.00 C ATOM 666 C CYS 1 51 -5.967 5.919 0.297 1.00 0.00 C ATOM 667 O CYS 1 51 -5.597 6.876 0.973 1.00 0.00 O ATOM 668 CB CYS 1 51 -5.908 7.374 -1.738 1.00 0.00 C ATOM 669 SG CYS 1 51 -6.403 7.531 -3.487 1.00 0.00 S ATOM 0 H CYS 1 51 -6.440 4.283 -2.356 1.00 0.00 H new ATOM 0 HA CYS 1 51 -4.838 5.530 -1.485 1.00 0.00 H new ATOM 0 HB2 CYS 1 51 -6.623 7.920 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS 1 51 -4.939 7.855 -1.605 1.00 0.00 H new ATOM 674 N ARG 1 52 -6.511 4.830 0.831 1.00 0.00 N ATOM 675 CA ARG 1 52 -6.702 4.703 2.273 1.00 0.00 C ATOM 676 C ARG 1 52 -6.490 3.262 2.725 1.00 0.00 C ATOM 677 O ARG 1 52 -6.892 2.323 2.038 1.00 0.00 O ATOM 678 CB ARG 1 52 -8.105 5.170 2.669 1.00 0.00 C ATOM 679 CG ARG 1 52 -8.323 6.665 2.501 1.00 0.00 C ATOM 680 CD ARG 1 52 -7.982 7.426 3.772 1.00 0.00 C ATOM 681 NE ARG 1 52 -6.709 8.135 3.661 1.00 0.00 N ATOM 682 CZ ARG 1 52 -6.343 9.131 4.465 1.00 0.00 C ATOM 683 NH1 ARG 1 52 -7.149 9.539 5.438 1.00 0.00 N ATOM 684 NH2 ARG 1 52 -5.168 9.722 4.295 1.00 0.00 N ATOM 0 H ARG 1 52 -6.827 4.025 0.290 1.00 0.00 H new ATOM 0 HA ARG 1 52 -5.963 5.334 2.767 1.00 0.00 H new ATOM 0 HB2 ARG 1 52 -8.839 4.635 2.067 1.00 0.00 H new ATOM 0 HB3 ARG 1 52 -8.288 4.900 3.709 1.00 0.00 H new ATOM 0 HG2 ARG 1 52 -7.708 7.033 1.680 1.00 0.00 H new ATOM 0 HG3 ARG 1 52 -9.362 6.854 2.231 1.00 0.00 H new ATOM 0 HD2 ARG 1 52 -8.776 8.139 3.991 1.00 0.00 H new ATOM 0 HD3 ARG 1 52 -7.938 6.730 4.610 1.00 0.00 H new ATOM 0 HE ARG 1 52 -6.063 7.850 2.925 1.00 0.00 H new ATOM 0 HH11 ARG 1 52 -8.054 9.089 5.573 1.00 0.00 H new ATOM 0 HH12 ARG 1 52 -6.863 10.303 6.051 1.00 0.00 H new ATOM 0 HH21 ARG 1 52 -4.545 9.413 3.548 1.00 0.00 H new ATOM 0 HH22 ARG 1 52 -4.887 10.485 4.911 1.00 0.00 H new ATOM 698 N PHE 1 53 -5.857 3.092 3.882 1.00 0.00 N ATOM 699 CA PHE 1 53 -5.599 1.759 4.415 1.00 0.00 C ATOM 700 C PHE 1 53 -6.891 1.090 4.850 1.00 0.00 C ATOM 701 O PHE 1 53 -7.770 1.727 5.431 1.00 0.00 O ATOM 702 CB PHE 1 53 -4.630 1.819 5.601 1.00 0.00 C ATOM 703 CG PHE 1 53 -3.192 1.998 5.204 1.00 0.00 C ATOM 704 CD1 PHE 1 53 -2.711 1.464 4.019 1.00 0.00 C ATOM 705 CD2 PHE 1 53 -2.319 2.701 6.020 1.00 0.00 C ATOM 706 CE1 PHE 1 53 -1.392 1.626 3.655 1.00 0.00 C ATOM 707 CE2 PHE 1 53 -0.996 2.867 5.660 1.00 0.00 C ATOM 708 CZ PHE 1 53 -0.531 2.329 4.475 1.00 0.00 C ATOM 0 H PHE 1 53 -5.515 3.856 4.465 1.00 0.00 H new ATOM 0 HA PHE 1 53 -5.145 1.171 3.617 1.00 0.00 H new ATOM 0 HB2 PHE 1 53 -4.921 2.641 6.254 1.00 0.00 H new ATOM 0 HB3 PHE 1 53 -4.725 0.902 6.182 1.00 0.00 H new ATOM 0 HD1 PHE 1 53 -3.379 0.914 3.373 1.00 0.00 H new ATOM 0 HD2 PHE 1 53 -2.677 3.123 6.947 1.00 0.00 H new ATOM 0 HE1 PHE 1 53 -1.031 1.203 2.729 1.00 0.00 H new ATOM 0 HE2 PHE 1 53 -0.325 3.417 6.304 1.00 0.00 H new ATOM 0 HZ PHE 1 53 0.503 2.458 4.191 1.00 0.00 H new ATOM 718 N LYS 1 54 -6.998 -0.202 4.572 1.00 0.00 N ATOM 719 CA LYS 1 54 -8.182 -0.960 4.945 1.00 0.00 C ATOM 720 C LYS 1 54 -8.340 -0.971 6.461 1.00 0.00 C ATOM 721 O LYS 1 54 -7.571 -1.618 7.167 1.00 0.00 O ATOM 722 CB LYS 1 54 -8.088 -2.390 4.412 1.00 0.00 C ATOM 723 CG LYS 1 54 -8.869 -2.611 3.126 1.00 0.00 C ATOM 724 CD LYS 1 54 -8.107 -3.500 2.155 1.00 0.00 C ATOM 725 CE LYS 1 54 -8.598 -3.315 0.728 1.00 0.00 C ATOM 726 NZ LYS 1 54 -9.510 -4.414 0.308 1.00 0.00 N ATOM 0 H LYS 1 54 -6.281 -0.745 4.091 1.00 0.00 H new ATOM 0 HA LYS 1 54 -9.057 -0.483 4.504 1.00 0.00 H new ATOM 0 HB2 LYS 1 54 -7.040 -2.636 4.238 1.00 0.00 H new ATOM 0 HB3 LYS 1 54 -8.455 -3.078 5.174 1.00 0.00 H new ATOM 0 HG2 LYS 1 54 -9.832 -3.066 3.358 1.00 0.00 H new ATOM 0 HG3 LYS 1 54 -9.076 -1.650 2.655 1.00 0.00 H new ATOM 0 HD2 LYS 1 54 -7.043 -3.270 2.208 1.00 0.00 H new ATOM 0 HD3 LYS 1 54 -8.222 -4.543 2.448 1.00 0.00 H new ATOM 0 HE2 LYS 1 54 -9.117 -2.360 0.644 1.00 0.00 H new ATOM 0 HE3 LYS 1 54 -7.744 -3.274 0.052 1.00 0.00 H new ATOM 0 HZ1 LYS 1 54 -9.823 -4.251 -0.670 1.00 0.00 H new ATOM 0 HZ2 LYS 1 54 -9.007 -5.323 0.364 1.00 0.00 H new ATOM 0 HZ3 LYS 1 54 -10.338 -4.437 0.937 1.00 0.00 H new ATOM 740 N LYS 1 55 -9.337 -0.240 6.954 1.00 0.00 N ATOM 741 CA LYS 1 55 -9.597 -0.152 8.391 1.00 0.00 C ATOM 742 C LYS 1 55 -9.299 -1.472 9.095 1.00 0.00 C ATOM 743 O LYS 1 55 -9.788 -2.530 8.689 1.00 0.00 O ATOM 744 CB LYS 1 55 -11.051 0.252 8.640 1.00 0.00 C ATOM 745 CG LYS 1 55 -11.381 0.459 10.110 1.00 0.00 C ATOM 746 CD LYS 1 55 -12.691 1.210 10.286 1.00 0.00 C ATOM 747 CE LYS 1 55 -12.653 2.120 11.503 1.00 0.00 C ATOM 748 NZ LYS 1 55 -13.970 2.177 12.196 1.00 0.00 N ATOM 0 H LYS 1 55 -9.981 0.302 6.378 1.00 0.00 H new ATOM 0 HA LYS 1 55 -8.933 0.608 8.802 1.00 0.00 H new ATOM 0 HB2 LYS 1 55 -11.262 1.172 8.096 1.00 0.00 H new ATOM 0 HB3 LYS 1 55 -11.708 -0.517 8.233 1.00 0.00 H new ATOM 0 HG2 LYS 1 55 -11.445 -0.508 10.609 1.00 0.00 H new ATOM 0 HG3 LYS 1 55 -10.575 1.014 10.590 1.00 0.00 H new ATOM 0 HD2 LYS 1 55 -12.895 1.802 9.394 1.00 0.00 H new ATOM 0 HD3 LYS 1 55 -13.509 0.497 10.389 1.00 0.00 H new ATOM 0 HE2 LYS 1 55 -11.892 1.765 12.198 1.00 0.00 H new ATOM 0 HE3 LYS 1 55 -12.361 3.124 11.196 1.00 0.00 H new ATOM 0 HZ1 LYS 1 55 -13.902 2.808 13.020 1.00 0.00 H new ATOM 0 HZ2 LYS 1 55 -14.692 2.540 11.541 1.00 0.00 H new ATOM 0 HZ3 LYS 1 55 -14.238 1.223 12.512 1.00 0.00 H new ATOM 762 N ALA 1 56 -8.484 -1.403 10.149 1.00 0.00 N ATOM 763 CA ALA 1 56 -8.116 -2.591 10.908 1.00 0.00 C ATOM 764 C ALA 1 56 -9.307 -3.521 11.061 1.00 0.00 C ATOM 765 O ALA 1 56 -10.389 -3.100 11.470 1.00 0.00 O ATOM 766 CB ALA 1 56 -7.571 -2.214 12.274 1.00 0.00 C ATOM 0 H ALA 1 56 -8.069 -0.537 10.493 1.00 0.00 H new ATOM 0 HA ALA 1 56 -7.334 -3.112 10.355 1.00 0.00 H new ATOM 0 HB1 ALA 1 56 -7.304 -3.118 12.821 1.00 0.00 H new ATOM 0 HB2 ALA 1 56 -6.687 -1.588 12.153 1.00 0.00 H new ATOM 0 HB3 ALA 1 56 -8.331 -1.665 12.830 1.00 0.00 H new ATOM 772 N GLY 1 57 -9.112 -4.777 10.703 1.00 0.00 N ATOM 773 CA GLY 1 57 -10.192 -5.737 10.781 1.00 0.00 C ATOM 774 C GLY 1 57 -10.563 -6.270 9.414 1.00 0.00 C ATOM 775 O GLY 1 57 -11.302 -7.247 9.300 1.00 0.00 O ATOM 0 H GLY 1 57 -8.227 -5.151 10.360 1.00 0.00 H new ATOM 0 HA2 GLY 1 57 -9.898 -6.564 11.427 1.00 0.00 H new ATOM 0 HA3 GLY 1 57 -11.064 -5.269 11.238 1.00 0.00 H new ATOM 779 N THR 1 58 -10.031 -5.635 8.370 1.00 0.00 N ATOM 780 CA THR 1 58 -10.289 -6.065 7.004 1.00 0.00 C ATOM 781 C THR 1 58 -9.421 -7.272 6.662 1.00 0.00 C ATOM 782 O THR 1 58 -8.204 -7.148 6.522 1.00 0.00 O ATOM 783 CB THR 1 58 -9.999 -4.929 6.025 1.00 0.00 C ATOM 784 OG1 THR 1 58 -10.785 -3.790 6.327 1.00 0.00 O ATOM 785 CG2 THR 1 58 -10.270 -5.308 4.587 1.00 0.00 C ATOM 0 H THR 1 58 -9.420 -4.822 8.448 1.00 0.00 H new ATOM 0 HA THR 1 58 -11.340 -6.343 6.921 1.00 0.00 H new ATOM 0 HB THR 1 58 -8.937 -4.710 6.137 1.00 0.00 H new ATOM 0 HG1 THR 1 58 -10.441 -3.361 7.139 1.00 0.00 H new ATOM 0 HG21 THR 1 58 -10.046 -4.461 3.939 1.00 0.00 H new ATOM 0 HG22 THR 1 58 -9.641 -6.154 4.309 1.00 0.00 H new ATOM 0 HG23 THR 1 58 -11.319 -5.583 4.475 1.00 0.00 H new ATOM 793 N VAL 1 59 -10.044 -8.438 6.538 1.00 0.00 N ATOM 794 CA VAL 1 59 -9.309 -9.657 6.224 1.00 0.00 C ATOM 795 C VAL 1 59 -8.764 -9.628 4.801 1.00 0.00 C ATOM 796 O VAL 1 59 -9.523 -9.542 3.836 1.00 0.00 O ATOM 797 CB VAL 1 59 -10.189 -10.915 6.393 1.00 0.00 C ATOM 798 CG1 VAL 1 59 -11.408 -10.841 5.486 1.00 0.00 C ATOM 799 CG2 VAL 1 59 -9.382 -12.178 6.117 1.00 0.00 C ATOM 0 H VAL 1 59 -11.050 -8.565 6.649 1.00 0.00 H new ATOM 0 HA VAL 1 59 -8.479 -9.704 6.929 1.00 0.00 H new ATOM 0 HB VAL 1 59 -10.536 -10.955 7.426 1.00 0.00 H new ATOM 0 HG11 VAL 1 59 -12.016 -11.736 5.619 1.00 0.00 H new ATOM 0 HG12 VAL 1 59 -11.998 -9.961 5.741 1.00 0.00 H new ATOM 0 HG13 VAL 1 59 -11.085 -10.773 4.447 1.00 0.00 H new ATOM 0 HG21 VAL 1 59 -10.021 -13.052 6.242 1.00 0.00 H new ATOM 0 HG22 VAL 1 59 -9.000 -12.150 5.096 1.00 0.00 H new ATOM 0 HG23 VAL 1 59 -8.547 -12.236 6.815 1.00 0.00 H new ATOM 809 N CYS 1 60 -7.443 -9.713 4.677 1.00 0.00 N ATOM 810 CA CYS 1 60 -6.801 -9.711 3.364 1.00 0.00 C ATOM 811 C CYS 1 60 -6.319 -11.110 2.992 1.00 0.00 C ATOM 812 O CYS 1 60 -6.185 -11.439 1.814 1.00 0.00 O ATOM 813 CB CYS 1 60 -5.617 -8.745 3.338 1.00 0.00 C ATOM 814 SG CYS 1 60 -5.972 -7.104 4.035 1.00 0.00 S ATOM 0 H CYS 1 60 -6.798 -9.784 5.464 1.00 0.00 H new ATOM 0 HA CYS 1 60 -7.544 -9.384 2.637 1.00 0.00 H new ATOM 0 HB2 CYS 1 60 -4.789 -9.189 3.890 1.00 0.00 H new ATOM 0 HB3 CYS 1 60 -5.285 -8.624 2.307 1.00 0.00 H new ATOM 819 N ARG 1 61 -6.049 -11.925 4.007 1.00 0.00 N ATOM 820 CA ARG 1 61 -5.569 -13.287 3.788 1.00 0.00 C ATOM 821 C ARG 1 61 -5.948 -14.208 4.945 1.00 0.00 C ATOM 822 O ARG 1 61 -6.436 -13.759 5.981 1.00 0.00 O ATOM 823 CB ARG 1 61 -4.050 -13.292 3.603 1.00 0.00 C ATOM 824 CG ARG 1 61 -3.551 -12.207 2.665 1.00 0.00 C ATOM 825 CD ARG 1 61 -2.049 -12.304 2.442 1.00 0.00 C ATOM 826 NE ARG 1 61 -1.294 -12.138 3.682 1.00 0.00 N ATOM 827 CZ ARG 1 61 -0.055 -11.652 3.741 1.00 0.00 C ATOM 828 NH1 ARG 1 61 0.580 -11.290 2.632 1.00 0.00 N ATOM 829 NH2 ARG 1 61 0.553 -11.534 4.913 1.00 0.00 N ATOM 0 H ARG 1 61 -6.154 -11.667 4.988 1.00 0.00 H new ATOM 0 HA ARG 1 61 -6.047 -13.662 2.883 1.00 0.00 H new ATOM 0 HB2 ARG 1 61 -3.573 -13.168 4.575 1.00 0.00 H new ATOM 0 HB3 ARG 1 61 -3.742 -14.264 3.218 1.00 0.00 H new ATOM 0 HG2 ARG 1 61 -4.067 -12.287 1.708 1.00 0.00 H new ATOM 0 HG3 ARG 1 61 -3.795 -11.228 3.078 1.00 0.00 H new ATOM 0 HD2 ARG 1 61 -1.811 -13.272 2.001 1.00 0.00 H new ATOM 0 HD3 ARG 1 61 -1.740 -11.542 1.726 1.00 0.00 H new ATOM 0 HE ARG 1 61 -1.743 -12.411 4.556 1.00 0.00 H new ATOM 0 HH11 ARG 1 61 0.119 -11.383 1.727 1.00 0.00 H new ATOM 0 HH12 ARG 1 61 1.529 -10.919 2.686 1.00 0.00 H new ATOM 0 HH21 ARG 1 61 0.072 -11.815 5.768 1.00 0.00 H new ATOM 0 HH22 ARG 1 61 1.502 -11.162 4.960 1.00 0.00 H new ATOM 843 N ILE 1 62 -5.712 -15.501 4.753 1.00 0.00 N ATOM 844 CA ILE 1 62 -6.010 -16.510 5.763 1.00 0.00 C ATOM 845 C ILE 1 62 -5.163 -17.751 5.520 1.00 0.00 C ATOM 846 O ILE 1 62 -5.157 -18.303 4.420 1.00 0.00 O ATOM 847 CB ILE 1 62 -7.498 -16.932 5.769 1.00 0.00 C ATOM 848 CG1 ILE 1 62 -8.426 -15.721 5.663 1.00 0.00 C ATOM 849 CG2 ILE 1 62 -7.813 -17.720 7.030 1.00 0.00 C ATOM 850 CD1 ILE 1 62 -8.494 -15.130 4.274 1.00 0.00 C ATOM 0 H ILE 1 62 -5.310 -15.879 3.895 1.00 0.00 H new ATOM 0 HA ILE 1 62 -5.781 -16.059 6.728 1.00 0.00 H new ATOM 0 HB ILE 1 62 -7.669 -17.562 4.896 1.00 0.00 H new ATOM 0 HG12 ILE 1 62 -9.429 -16.014 5.973 1.00 0.00 H new ATOM 0 HG13 ILE 1 62 -8.089 -14.953 6.359 1.00 0.00 H new ATOM 0 HG21 ILE 1 62 -8.863 -18.012 7.024 1.00 0.00 H new ATOM 0 HG22 ILE 1 62 -7.188 -18.613 7.067 1.00 0.00 H new ATOM 0 HG23 ILE 1 62 -7.614 -17.101 7.905 1.00 0.00 H new ATOM 0 HD11 ILE 1 62 -9.171 -14.275 4.275 1.00 0.00 H new ATOM 0 HD12 ILE 1 62 -7.500 -14.805 3.968 1.00 0.00 H new ATOM 0 HD13 ILE 1 62 -8.861 -15.883 3.576 1.00 0.00 H new ATOM 862 N ALA 1 63 -4.446 -18.182 6.548 1.00 0.00 N ATOM 863 CA ALA 1 63 -3.587 -19.359 6.446 1.00 0.00 C ATOM 864 C ALA 1 63 -4.302 -20.513 5.750 1.00 0.00 C ATOM 865 O ALA 1 63 -3.961 -20.877 4.625 1.00 0.00 O ATOM 866 CB ALA 1 63 -3.101 -19.785 7.823 1.00 0.00 C ATOM 0 H ALA 1 63 -4.440 -17.735 7.465 1.00 0.00 H new ATOM 0 HA ALA 1 63 -2.723 -19.089 5.838 1.00 0.00 H new ATOM 0 HB1 ALA 1 63 -2.462 -20.663 7.728 1.00 0.00 H new ATOM 0 HB2 ALA 1 63 -2.534 -18.972 8.277 1.00 0.00 H new ATOM 0 HB3 ALA 1 63 -3.957 -20.026 8.453 1.00 0.00 H new ATOM 872 N ARG 1 64 -5.296 -21.082 6.422 1.00 0.00 N ATOM 873 CA ARG 1 64 -6.058 -22.194 5.856 1.00 0.00 C ATOM 874 C ARG 1 64 -7.127 -22.692 6.825 1.00 0.00 C ATOM 875 O ARG 1 64 -7.040 -23.804 7.345 1.00 0.00 O ATOM 876 CB ARG 1 64 -5.121 -23.347 5.479 1.00 0.00 C ATOM 877 CG ARG 1 64 -5.511 -24.050 4.189 1.00 0.00 C ATOM 878 CD ARG 1 64 -5.278 -23.161 2.978 1.00 0.00 C ATOM 879 NE ARG 1 64 -5.756 -23.780 1.744 1.00 0.00 N ATOM 880 CZ ARG 1 64 -7.039 -23.846 1.396 1.00 0.00 C ATOM 881 NH1 ARG 1 64 -7.975 -23.331 2.184 1.00 0.00 N ATOM 882 NH2 ARG 1 64 -7.388 -24.427 0.256 1.00 0.00 N ATOM 0 H ARG 1 64 -5.594 -20.795 7.355 1.00 0.00 H new ATOM 0 HA ARG 1 64 -6.557 -21.827 4.959 1.00 0.00 H new ATOM 0 HB2 ARG 1 64 -4.106 -22.962 5.381 1.00 0.00 H new ATOM 0 HB3 ARG 1 64 -5.109 -24.075 6.290 1.00 0.00 H new ATOM 0 HG2 ARG 1 64 -4.933 -24.968 4.084 1.00 0.00 H new ATOM 0 HG3 ARG 1 64 -6.561 -24.338 4.234 1.00 0.00 H new ATOM 0 HD2 ARG 1 64 -5.785 -22.208 3.125 1.00 0.00 H new ATOM 0 HD3 ARG 1 64 -4.214 -22.945 2.886 1.00 0.00 H new ATOM 0 HE ARG 1 64 -5.066 -24.186 1.112 1.00 0.00 H new ATOM 0 HH11 ARG 1 64 -7.713 -22.882 3.061 1.00 0.00 H new ATOM 0 HH12 ARG 1 64 -8.957 -23.385 1.912 1.00 0.00 H new ATOM 0 HH21 ARG 1 64 -6.673 -24.823 -0.354 1.00 0.00 H new ATOM 0 HH22 ARG 1 64 -8.371 -24.478 -0.011 1.00 0.00 H new ATOM 896 N GLY 1 65 -8.141 -21.866 7.058 1.00 0.00 N ATOM 897 CA GLY 1 65 -9.211 -22.249 7.959 1.00 0.00 C ATOM 898 C GLY 1 65 -9.808 -21.066 8.691 1.00 0.00 C ATOM 899 O GLY 1 65 -10.450 -20.209 8.084 1.00 0.00 O ATOM 0 H GLY 1 65 -8.241 -20.941 6.640 1.00 0.00 H new ATOM 0 HA2 GLY 1 65 -9.994 -22.754 7.393 1.00 0.00 H new ATOM 0 HA3 GLY 1 65 -8.830 -22.966 8.686 1.00 0.00 H new ATOM 903 N ASP 1 66 -9.595 -21.020 10.001 1.00 0.00 N ATOM 904 CA ASP 1 66 -10.115 -19.933 10.821 1.00 0.00 C ATOM 905 C ASP 1 66 -9.517 -19.973 12.223 1.00 0.00 C ATOM 906 O ASP 1 66 -10.133 -20.481 13.160 1.00 0.00 O ATOM 907 CB ASP 1 66 -11.640 -20.008 10.900 1.00 0.00 C ATOM 908 CG ASP 1 66 -12.135 -21.402 11.231 1.00 0.00 C ATOM 909 OD1 ASP 1 66 -11.801 -22.344 10.482 1.00 0.00 O ATOM 910 OD2 ASP 1 66 -12.855 -21.552 12.240 1.00 0.00 O ATOM 0 H ASP 1 66 -9.066 -21.723 10.518 1.00 0.00 H new ATOM 0 HA ASP 1 66 -9.830 -18.991 10.352 1.00 0.00 H new ATOM 0 HB2 ASP 1 66 -11.996 -19.310 11.657 1.00 0.00 H new ATOM 0 HB3 ASP 1 66 -12.066 -19.691 9.948 1.00 0.00 H new ATOM 915 N TRP 1 67 -8.312 -19.434 12.354 1.00 0.00 N ATOM 916 CA TRP 1 67 -7.615 -19.401 13.636 1.00 0.00 C ATOM 917 C TRP 1 67 -7.324 -17.963 14.041 1.00 0.00 C ATOM 918 O TRP 1 67 -7.908 -17.435 14.987 1.00 0.00 O ATOM 919 CB TRP 1 67 -6.305 -20.195 13.546 1.00 0.00 C ATOM 920 CG TRP 1 67 -5.962 -20.625 12.153 1.00 0.00 C ATOM 921 CD1 TRP 1 67 -5.536 -19.830 11.128 1.00 0.00 C ATOM 922 CD2 TRP 1 67 -6.026 -21.953 11.631 1.00 0.00 C ATOM 923 NE1 TRP 1 67 -5.336 -20.585 10.001 1.00 0.00 N ATOM 924 CE2 TRP 1 67 -5.627 -21.892 10.285 1.00 0.00 C ATOM 925 CE3 TRP 1 67 -6.382 -23.188 12.175 1.00 0.00 C ATOM 926 CZ2 TRP 1 67 -5.575 -23.019 9.473 1.00 0.00 C ATOM 927 CZ3 TRP 1 67 -6.329 -24.310 11.369 1.00 0.00 C ATOM 928 CH2 TRP 1 67 -5.928 -24.219 10.030 1.00 0.00 C ATOM 0 H TRP 1 67 -7.793 -19.011 11.584 1.00 0.00 H new ATOM 0 HA TRP 1 67 -8.254 -19.857 14.392 1.00 0.00 H new ATOM 0 HB2 TRP 1 67 -5.492 -19.585 13.940 1.00 0.00 H new ATOM 0 HB3 TRP 1 67 -6.379 -21.077 14.182 1.00 0.00 H new ATOM 0 HD1 TRP 1 67 -5.380 -18.763 11.195 1.00 0.00 H new ATOM 0 HE1 TRP 1 67 -5.022 -20.230 9.098 1.00 0.00 H new ATOM 0 HE3 TRP 1 67 -6.693 -23.266 13.206 1.00 0.00 H new ATOM 0 HZ2 TRP 1 67 -5.267 -22.951 8.440 1.00 0.00 H new ATOM 0 HZ3 TRP 1 67 -6.601 -25.272 11.778 1.00 0.00 H new ATOM 0 HH2 TRP 1 67 -5.897 -25.113 9.425 1.00 0.00 H new ATOM 939 N ASN 1 68 -6.423 -17.337 13.300 1.00 0.00 N ATOM 940 CA ASN 1 68 -6.043 -15.951 13.546 1.00 0.00 C ATOM 941 C ASN 1 68 -6.509 -15.071 12.393 1.00 0.00 C ATOM 942 O ASN 1 68 -6.935 -13.934 12.595 1.00 0.00 O ATOM 943 CB ASN 1 68 -4.526 -15.828 13.717 1.00 0.00 C ATOM 944 CG ASN 1 68 -3.927 -16.990 14.486 1.00 0.00 C ATOM 945 OD1 ASN 1 68 -3.759 -18.122 13.812 1.00 0.00 O flip ATOM 946 ND2 ASN 1 68 -3.619 -16.872 15.672 1.00 0.00 N flip ATOM 0 H ASN 1 68 -5.936 -17.770 12.515 1.00 0.00 H new ATOM 0 HA ASN 1 68 -6.523 -15.620 14.467 1.00 0.00 H new ATOM 0 HB2 ASN 1 68 -4.058 -15.768 12.735 1.00 0.00 H new ATOM 0 HB3 ASN 1 68 -4.297 -14.897 14.237 1.00 0.00 H new ATOM 0 HD21 ASN 1 68 -3.765 -15.983 16.151 1.00 0.00 H new ATOM 0 HD22 ASN 1 68 -3.217 -17.663 16.176 1.00 0.00 H new ATOM 953 N ASP 1 69 -6.432 -15.615 11.181 1.00 0.00 N ATOM 954 CA ASP 1 69 -6.853 -14.897 9.983 1.00 0.00 C ATOM 955 C ASP 1 69 -6.015 -13.645 9.765 1.00 0.00 C ATOM 956 O ASP 1 69 -5.646 -12.958 10.717 1.00 0.00 O ATOM 957 CB ASP 1 69 -8.326 -14.510 10.090 1.00 0.00 C ATOM 958 CG ASP 1 69 -9.248 -15.581 9.542 1.00 0.00 C ATOM 959 OD1 ASP 1 69 -9.470 -16.590 10.246 1.00 0.00 O ATOM 960 OD2 ASP 1 69 -9.749 -15.413 8.411 1.00 0.00 O ATOM 0 H ASP 1 69 -6.080 -16.556 11.003 1.00 0.00 H new ATOM 0 HA ASP 1 69 -6.710 -15.562 9.131 1.00 0.00 H new ATOM 0 HB2 ASP 1 69 -8.574 -14.321 11.135 1.00 0.00 H new ATOM 0 HB3 ASP 1 69 -8.494 -13.579 9.549 1.00 0.00 H new ATOM 965 N ASP 1 70 -5.731 -13.344 8.503 1.00 0.00 N ATOM 966 CA ASP 1 70 -4.950 -12.164 8.161 1.00 0.00 C ATOM 967 C ASP 1 70 -5.833 -10.928 8.176 1.00 0.00 C ATOM 968 O ASP 1 70 -6.886 -10.904 7.542 1.00 0.00 O ATOM 969 CB ASP 1 70 -4.304 -12.328 6.787 1.00 0.00 C ATOM 970 CG ASP 1 70 -3.201 -11.324 6.546 1.00 0.00 C ATOM 971 OD1 ASP 1 70 -3.484 -10.111 6.621 1.00 0.00 O ATOM 972 OD2 ASP 1 70 -2.057 -11.749 6.282 1.00 0.00 O ATOM 0 H ASP 1 70 -6.030 -13.900 7.702 1.00 0.00 H new ATOM 0 HA ASP 1 70 -4.162 -12.046 8.904 1.00 0.00 H new ATOM 0 HB2 ASP 1 70 -3.900 -13.336 6.696 1.00 0.00 H new ATOM 0 HB3 ASP 1 70 -5.066 -12.219 6.015 1.00 0.00 H new ATOM 977 N TYR 1 71 -5.415 -9.909 8.919 1.00 0.00 N ATOM 978 CA TYR 1 71 -6.205 -8.693 9.023 1.00 0.00 C ATOM 979 C TYR 1 71 -5.368 -7.429 8.943 1.00 0.00 C ATOM 980 O TYR 1 71 -4.262 -7.360 9.477 1.00 0.00 O ATOM 981 CB TYR 1 71 -6.975 -8.701 10.333 1.00 0.00 C ATOM 982 CG TYR 1 71 -8.213 -9.543 10.268 1.00 0.00 C ATOM 983 CD1 TYR 1 71 -9.329 -9.086 9.599 1.00 0.00 C ATOM 984 CD2 TYR 1 71 -8.260 -10.792 10.861 1.00 0.00 C ATOM 985 CE1 TYR 1 71 -10.474 -9.845 9.521 1.00 0.00 C ATOM 986 CE2 TYR 1 71 -9.398 -11.566 10.790 1.00 0.00 C ATOM 987 CZ TYR 1 71 -10.507 -11.089 10.119 1.00 0.00 C ATOM 988 OH TYR 1 71 -11.647 -11.856 10.045 1.00 0.00 O ATOM 0 H TYR 1 71 -4.545 -9.902 9.451 1.00 0.00 H new ATOM 0 HA TYR 1 71 -6.884 -8.683 8.171 1.00 0.00 H new ATOM 0 HB2 TYR 1 71 -6.329 -9.073 11.128 1.00 0.00 H new ATOM 0 HB3 TYR 1 71 -7.248 -7.679 10.596 1.00 0.00 H new ATOM 0 HD1 TYR 1 71 -9.304 -8.115 9.128 1.00 0.00 H new ATOM 0 HD2 TYR 1 71 -7.393 -11.165 11.386 1.00 0.00 H new ATOM 0 HE1 TYR 1 71 -11.340 -9.471 8.996 1.00 0.00 H new ATOM 0 HE2 TYR 1 71 -9.423 -12.540 11.256 1.00 0.00 H new ATOM 0 HH TYR 1 71 -11.503 -12.703 10.517 1.00 0.00 H new ATOM 998 N CYS 1 72 -5.930 -6.423 8.286 1.00 0.00 N ATOM 999 CA CYS 1 72 -5.271 -5.135 8.140 1.00 0.00 C ATOM 1000 C CYS 1 72 -5.209 -4.421 9.487 1.00 0.00 C ATOM 1001 O CYS 1 72 -5.929 -4.780 10.419 1.00 0.00 O ATOM 1002 CB CYS 1 72 -6.020 -4.276 7.122 1.00 0.00 C ATOM 1003 SG CYS 1 72 -5.092 -2.814 6.557 1.00 0.00 S ATOM 0 H CYS 1 72 -6.847 -6.477 7.843 1.00 0.00 H new ATOM 0 HA CYS 1 72 -4.254 -5.298 7.783 1.00 0.00 H new ATOM 0 HB2 CYS 1 72 -6.270 -4.891 6.257 1.00 0.00 H new ATOM 0 HB3 CYS 1 72 -6.961 -3.948 7.562 1.00 0.00 H new ATOM 1008 N THR 1 73 -4.343 -3.419 9.590 1.00 0.00 N ATOM 1009 CA THR 1 73 -4.192 -2.670 10.833 1.00 0.00 C ATOM 1010 C THR 1 73 -4.506 -1.185 10.639 1.00 0.00 C ATOM 1011 O THR 1 73 -4.268 -0.371 11.531 1.00 0.00 O ATOM 1012 CB THR 1 73 -2.772 -2.843 11.375 1.00 0.00 C ATOM 1013 OG1 THR 1 73 -1.862 -2.018 10.671 1.00 0.00 O ATOM 1014 CG2 THR 1 73 -2.271 -4.269 11.281 1.00 0.00 C ATOM 0 H THR 1 73 -3.737 -3.107 8.831 1.00 0.00 H new ATOM 0 HA THR 1 73 -4.907 -3.067 11.554 1.00 0.00 H new ATOM 0 HB THR 1 73 -2.824 -2.560 12.426 1.00 0.00 H new ATOM 0 HG1 THR 1 73 -0.960 -2.142 11.034 1.00 0.00 H new ATOM 0 HG21 THR 1 73 -1.259 -4.326 11.681 1.00 0.00 H new ATOM 0 HG22 THR 1 73 -2.926 -4.923 11.856 1.00 0.00 H new ATOM 0 HG23 THR 1 73 -2.267 -4.585 10.238 1.00 0.00 H new ATOM 1022 N GLY 1 74 -5.049 -0.839 9.474 1.00 0.00 N ATOM 1023 CA GLY 1 74 -5.394 0.544 9.189 1.00 0.00 C ATOM 1024 C GLY 1 74 -4.249 1.507 9.443 1.00 0.00 C ATOM 1025 O GLY 1 74 -4.473 2.691 9.693 1.00 0.00 O ATOM 0 H GLY 1 74 -5.257 -1.494 8.720 1.00 0.00 H new ATOM 0 HA2 GLY 1 74 -5.707 0.627 8.148 1.00 0.00 H new ATOM 0 HA3 GLY 1 74 -6.247 0.833 9.802 1.00 0.00 H new ATOM 1029 N LYS 1 75 -3.022 1.001 9.385 1.00 0.00 N ATOM 1030 CA LYS 1 75 -1.845 1.832 9.617 1.00 0.00 C ATOM 1031 C LYS 1 75 -0.790 1.636 8.529 1.00 0.00 C ATOM 1032 O LYS 1 75 0.058 2.503 8.319 1.00 0.00 O ATOM 1033 CB LYS 1 75 -1.240 1.521 10.986 1.00 0.00 C ATOM 1034 CG LYS 1 75 -2.212 1.714 12.139 1.00 0.00 C ATOM 1035 CD LYS 1 75 -2.199 0.523 13.083 1.00 0.00 C ATOM 1036 CE LYS 1 75 -3.375 0.562 14.045 1.00 0.00 C ATOM 1037 NZ LYS 1 75 -3.681 -0.784 14.604 1.00 0.00 N ATOM 0 H LYS 1 75 -2.816 0.023 9.180 1.00 0.00 H new ATOM 0 HA LYS 1 75 -2.168 2.873 9.589 1.00 0.00 H new ATOM 0 HB2 LYS 1 75 -0.883 0.491 10.991 1.00 0.00 H new ATOM 0 HB3 LYS 1 75 -0.371 2.160 11.144 1.00 0.00 H new ATOM 0 HG2 LYS 1 75 -1.951 2.618 12.689 1.00 0.00 H new ATOM 0 HG3 LYS 1 75 -3.219 1.858 11.747 1.00 0.00 H new ATOM 0 HD2 LYS 1 75 -2.231 -0.401 12.505 1.00 0.00 H new ATOM 0 HD3 LYS 1 75 -1.266 0.515 13.647 1.00 0.00 H new ATOM 0 HE2 LYS 1 75 -3.155 1.252 14.860 1.00 0.00 H new ATOM 0 HE3 LYS 1 75 -4.254 0.949 13.529 1.00 0.00 H new ATOM 0 HZ1 LYS 1 75 -4.433 -0.701 15.318 1.00 0.00 H new ATOM 0 HZ2 LYS 1 75 -3.998 -1.414 13.839 1.00 0.00 H new ATOM 0 HZ3 LYS 1 75 -2.826 -1.179 15.046 1.00 0.00 H new ATOM 1051 N SER 1 76 -0.835 0.496 7.845 1.00 0.00 N ATOM 1052 CA SER 1 76 0.132 0.207 6.791 1.00 0.00 C ATOM 1053 C SER 1 76 -0.533 -0.469 5.596 1.00 0.00 C ATOM 1054 O SER 1 76 -1.697 -0.864 5.659 1.00 0.00 O ATOM 1055 CB SER 1 76 1.251 -0.684 7.335 1.00 0.00 C ATOM 1056 OG SER 1 76 0.810 -1.430 8.456 1.00 0.00 O ATOM 0 H SER 1 76 -1.526 -0.238 8.000 1.00 0.00 H new ATOM 0 HA SER 1 76 0.553 1.154 6.454 1.00 0.00 H new ATOM 0 HB2 SER 1 76 1.592 -1.363 6.553 1.00 0.00 H new ATOM 0 HB3 SER 1 76 2.105 -0.069 7.617 1.00 0.00 H new ATOM 0 HG SER 1 76 1.543 -1.992 8.784 1.00 0.00 H new ATOM 1062 N SER 1 77 0.223 -0.605 4.509 1.00 0.00 N ATOM 1063 CA SER 1 77 -0.278 -1.241 3.295 1.00 0.00 C ATOM 1064 C SER 1 77 -0.087 -2.755 3.349 1.00 0.00 C ATOM 1065 O SER 1 77 -0.282 -3.449 2.351 1.00 0.00 O ATOM 1066 CB SER 1 77 0.438 -0.673 2.067 1.00 0.00 C ATOM 1067 OG SER 1 77 1.657 -1.354 1.823 1.00 0.00 O ATOM 0 H SER 1 77 1.188 -0.282 4.445 1.00 0.00 H new ATOM 0 HA SER 1 77 -1.345 -1.031 3.221 1.00 0.00 H new ATOM 0 HB2 SER 1 77 -0.209 -0.757 1.194 1.00 0.00 H new ATOM 0 HB3 SER 1 77 0.635 0.389 2.217 1.00 0.00 H new ATOM 0 HG SER 1 77 2.092 -0.972 1.032 1.00 0.00 H new ATOM 1073 N ASP 1 78 0.300 -3.263 4.517 1.00 0.00 N ATOM 1074 CA ASP 1 78 0.520 -4.692 4.689 1.00 0.00 C ATOM 1075 C ASP 1 78 -0.554 -5.307 5.578 1.00 0.00 C ATOM 1076 O ASP 1 78 -0.993 -4.700 6.555 1.00 0.00 O ATOM 1077 CB ASP 1 78 1.903 -4.947 5.291 1.00 0.00 C ATOM 1078 CG ASP 1 78 3.017 -4.756 4.280 1.00 0.00 C ATOM 1079 OD1 ASP 1 78 3.181 -5.632 3.405 1.00 0.00 O ATOM 1080 OD2 ASP 1 78 3.725 -3.730 4.364 1.00 0.00 O ATOM 0 H ASP 1 78 0.467 -2.706 5.355 1.00 0.00 H new ATOM 0 HA ASP 1 78 0.465 -5.162 3.707 1.00 0.00 H new ATOM 0 HB2 ASP 1 78 2.060 -4.272 6.133 1.00 0.00 H new ATOM 0 HB3 ASP 1 78 1.943 -5.963 5.685 1.00 0.00 H new ATOM 1085 N CYS 1 79 -0.968 -6.518 5.230 1.00 0.00 N ATOM 1086 CA CYS 1 79 -1.987 -7.232 5.986 1.00 0.00 C ATOM 1087 C CYS 1 79 -1.393 -8.490 6.622 1.00 0.00 C ATOM 1088 O CYS 1 79 -1.193 -9.498 5.945 1.00 0.00 O ATOM 1089 CB CYS 1 79 -3.154 -7.599 5.067 1.00 0.00 C ATOM 1090 SG CYS 1 79 -4.772 -7.017 5.668 1.00 0.00 S ATOM 0 H CYS 1 79 -0.610 -7.029 4.423 1.00 0.00 H new ATOM 0 HA CYS 1 79 -2.355 -6.585 6.782 1.00 0.00 H new ATOM 0 HB2 CYS 1 79 -2.972 -7.179 4.078 1.00 0.00 H new ATOM 0 HB3 CYS 1 79 -3.187 -8.682 4.952 1.00 0.00 H new ATOM 1095 N PRO 1 80 -1.088 -8.445 7.932 1.00 0.00 N ATOM 1096 CA PRO 1 80 -0.500 -9.584 8.652 1.00 0.00 C ATOM 1097 C PRO 1 80 -1.491 -10.726 8.886 1.00 0.00 C ATOM 1098 O PRO 1 80 -2.636 -10.499 9.274 1.00 0.00 O ATOM 1099 CB PRO 1 80 -0.079 -8.970 9.989 1.00 0.00 C ATOM 1100 CG PRO 1 80 -1.012 -7.828 10.185 1.00 0.00 C ATOM 1101 CD PRO 1 80 -1.273 -7.274 8.813 1.00 0.00 C ATOM 0 HA PRO 1 80 0.314 -10.037 8.086 1.00 0.00 H new ATOM 0 HB2 PRO 1 80 -0.160 -9.693 10.801 1.00 0.00 H new ATOM 0 HB3 PRO 1 80 0.958 -8.635 9.963 1.00 0.00 H new ATOM 0 HG2 PRO 1 80 -1.938 -8.156 10.657 1.00 0.00 H new ATOM 0 HG3 PRO 1 80 -0.573 -7.071 10.835 1.00 0.00 H new ATOM 0 HD2 PRO 1 80 -2.279 -6.863 8.730 1.00 0.00 H new ATOM 0 HD3 PRO 1 80 -0.579 -6.471 8.565 1.00 0.00 H new ATOM 1109 N TRP 1 81 -1.029 -11.956 8.657 1.00 0.00 N ATOM 1110 CA TRP 1 81 -1.862 -13.150 8.853 1.00 0.00 C ATOM 1111 C TRP 1 81 -2.391 -13.219 10.278 1.00 0.00 C ATOM 1112 O TRP 1 81 -3.371 -13.910 10.556 1.00 0.00 O ATOM 1113 CB TRP 1 81 -1.073 -14.440 8.585 1.00 0.00 C ATOM 1114 CG TRP 1 81 0.155 -14.266 7.752 1.00 0.00 C ATOM 1115 CD1 TRP 1 81 1.414 -13.974 8.191 1.00 0.00 C ATOM 1116 CD2 TRP 1 81 0.239 -14.387 6.335 1.00 0.00 C ATOM 1117 NE1 TRP 1 81 2.277 -13.904 7.125 1.00 0.00 N ATOM 1118 CE2 TRP 1 81 1.577 -14.156 5.975 1.00 0.00 C ATOM 1119 CE3 TRP 1 81 -0.691 -14.670 5.337 1.00 0.00 C ATOM 1120 CZ2 TRP 1 81 2.007 -14.200 4.656 1.00 0.00 C ATOM 1121 CZ3 TRP 1 81 -0.265 -14.714 4.024 1.00 0.00 C ATOM 1122 CH2 TRP 1 81 1.076 -14.481 3.693 1.00 0.00 C ATOM 0 H TRP 1 81 -0.082 -12.155 8.335 1.00 0.00 H new ATOM 0 HA TRP 1 81 -2.687 -13.068 8.146 1.00 0.00 H new ATOM 0 HB2 TRP 1 81 -0.787 -14.878 9.541 1.00 0.00 H new ATOM 0 HB3 TRP 1 81 -1.731 -15.155 8.091 1.00 0.00 H new ATOM 0 HD1 TRP 1 81 1.691 -13.821 9.224 1.00 0.00 H new ATOM 0 HE1 TRP 1 81 3.275 -13.698 7.180 1.00 0.00 H new ATOM 0 HE3 TRP 1 81 -1.726 -14.852 5.586 1.00 0.00 H new ATOM 0 HZ2 TRP 1 81 3.040 -14.019 4.399 1.00 0.00 H new ATOM 0 HZ3 TRP 1 81 -0.976 -14.931 3.241 1.00 0.00 H new ATOM 0 HH2 TRP 1 81 1.381 -14.524 2.658 1.00 0.00 H new ATOM 1133 N ASN 1 82 -1.703 -12.536 11.182 1.00 0.00 N ATOM 1134 CA ASN 1 82 -2.058 -12.544 12.596 1.00 0.00 C ATOM 1135 C ASN 1 82 -1.552 -13.835 13.234 1.00 0.00 C ATOM 1136 O ASN 1 82 -2.117 -14.327 14.211 1.00 0.00 O ATOM 1137 CB ASN 1 82 -3.573 -12.417 12.784 1.00 0.00 C ATOM 1138 CG ASN 1 82 -3.942 -11.474 13.913 1.00 0.00 C ATOM 1139 OD1 ASN 1 82 -4.900 -10.708 13.809 1.00 0.00 O ATOM 1140 ND2 ASN 1 82 -3.181 -11.524 15.001 1.00 0.00 N ATOM 0 H ASN 1 82 -0.888 -11.964 10.959 1.00 0.00 H new ATOM 0 HA ASN 1 82 -1.590 -11.688 13.081 1.00 0.00 H new ATOM 0 HB2 ASN 1 82 -4.022 -12.061 11.857 1.00 0.00 H new ATOM 0 HB3 ASN 1 82 -3.995 -13.402 12.985 1.00 0.00 H new ATOM 0 HD21 ASN 1 82 -3.381 -10.912 15.792 1.00 0.00 H new ATOM 0 HD22 ASN 1 82 -2.396 -12.174 15.045 1.00 0.00 H new ATOM 1147 N HIS 1 83 -0.483 -14.380 12.653 1.00 0.00 N ATOM 1148 CA HIS 1 83 0.116 -15.619 13.130 1.00 0.00 C ATOM 1149 C HIS 1 83 1.357 -15.339 13.972 1.00 0.00 C ATOM 1150 O HIS 1 83 1.748 -16.226 14.760 1.00 0.00 O ATOM 1151 CB HIS 1 83 0.477 -16.508 11.936 1.00 0.00 C ATOM 1152 CG HIS 1 83 -0.704 -16.860 11.089 1.00 0.00 C ATOM 1153 ND1 HIS 1 83 -2.012 -16.991 11.408 1.00 0.00 N flip ATOM 1154 CD2 HIS 1 83 -0.615 -17.107 9.735 1.00 0.00 C flip ATOM 1155 CE1 HIS 1 83 -2.684 -17.306 10.254 1.00 0.00 C flip ATOM 1156 NE2 HIS 1 83 -1.819 -17.369 9.259 1.00 0.00 N flip ATOM 1157 OXT HIS 1 83 1.927 -14.237 13.836 1.00 0.00 O ATOM 0 H HIS 1 83 -0.013 -13.975 11.843 1.00 0.00 H new ATOM 0 HA HIS 1 83 -0.609 -16.134 13.760 1.00 0.00 H new ATOM 0 HB2 HIS 1 83 1.218 -15.997 11.321 1.00 0.00 H new ATOM 0 HB3 HIS 1 83 0.942 -17.424 12.300 1.00 0.00 H new ATOM 0 HD1 HIS 1 83 -2.423 -16.877 12.335 1.00 0.00 H new ATOM 0 HD2 HIS 1 83 0.296 -17.089 9.155 1.00 0.00 H new ATOM 0 HE1 HIS 1 83 -3.748 -17.475 10.173 1.00 0.00 H new TER 1166 HIS 1 83