USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 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 22 ASN : amide:sc= -0.601 K(o=-1.4,f=-2.1) USER MOD Set 1.2: A 47 ASN :FLIP amide:sc= -0.773 F(o=-3.5!,f=-1.4) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc=-0.00657 K(o=-0.0066,f=-2.4!) USER MOD Single : A 6 HIS : no HD1:sc= -0.228 X(o=-0.23,f=-0.07) USER MOD Single : A 8 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.088) USER MOD Single : A 11 THR OG1 : rot -66:sc= 1.11 USER MOD Single : A 13 HIS : no HD1:sc= -1.54 X(o=-1.5,f=-1.5) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.0358) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.587 USER MOD Single : A 21 HIS : no HD1:sc= -0.159 X(o=-0.16,f=-0.0052) USER MOD Single : A 23 THR OG1 : rot 59:sc= 1.03 USER MOD Single : A 35 GLN : amide:sc= -1 K(o=-1,f=-1.8) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -108:sc= -0.313! USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -82:sc= -1.64! USER MOD Single : A 46 ASN : amide:sc= -8.69! C(o=-8.7!,f=-21!) USER MOD Single : A 48 LYS NZ :NH3+ -156:sc= -0.386 (180deg=-1.91!) USER MOD Single : A 51 SER OG : rot 54:sc= 0.659 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LYS A 2 2.446 -5.023 -7.361 1.00 0.00 N ATOM 23 CA LYS A 2 3.176 -5.404 -6.160 1.00 0.00 C ATOM 24 C LYS A 2 3.538 -4.183 -5.323 1.00 0.00 C ATOM 25 O LYS A 2 3.638 -3.069 -5.837 1.00 0.00 O ATOM 26 CB LYS A 2 4.457 -6.140 -6.551 1.00 0.00 C ATOM 27 CG LYS A 2 5.499 -5.126 -7.028 1.00 0.00 C ATOM 28 CD LYS A 2 6.228 -5.677 -8.254 1.00 0.00 C ATOM 29 CE LYS A 2 7.590 -4.994 -8.390 1.00 0.00 C ATOM 30 NZ LYS A 2 8.106 -5.182 -9.775 1.00 0.00 N ATOM 0 HA LYS A 2 2.534 -6.054 -5.566 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.842 -6.701 -5.699 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.248 -6.862 -7.340 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.015 -4.181 -7.275 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.213 -4.920 -6.230 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.358 -6.755 -8.158 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.633 -5.506 -9.151 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.499 -3.931 -8.166 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.292 -5.413 -7.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.032 -4.717 -9.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.207 -6.198 -9.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.439 -4.762 -10.454 1.00 0.00 H new ATOM 44 N CYS A 3 3.748 -4.412 -4.031 1.00 0.00 N ATOM 45 CA CYS A 3 4.120 -3.339 -3.118 1.00 0.00 C ATOM 46 C CYS A 3 4.789 -3.921 -1.875 1.00 0.00 C ATOM 47 O CYS A 3 5.045 -5.122 -1.806 1.00 0.00 O ATOM 48 CB CYS A 3 2.891 -2.518 -2.715 1.00 0.00 C ATOM 49 SG CYS A 3 1.409 -3.199 -3.501 1.00 0.00 S ATOM 0 H CYS A 3 3.667 -5.330 -3.594 1.00 0.00 H new ATOM 0 HA CYS A 3 4.822 -2.680 -3.629 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.776 -2.528 -1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.025 -1.478 -3.011 1.00 0.00 H new ATOM 54 N TYR A 4 5.075 -3.066 -0.900 1.00 0.00 N ATOM 55 CA TYR A 4 5.722 -3.516 0.327 1.00 0.00 C ATOM 56 C TYR A 4 4.704 -3.665 1.448 1.00 0.00 C ATOM 57 O TYR A 4 4.378 -2.701 2.141 1.00 0.00 O ATOM 58 CB TYR A 4 6.809 -2.524 0.738 1.00 0.00 C ATOM 59 CG TYR A 4 8.040 -2.776 -0.095 1.00 0.00 C ATOM 60 CD1 TYR A 4 8.872 -3.862 0.201 1.00 0.00 C ATOM 61 CD2 TYR A 4 8.346 -1.932 -1.168 1.00 0.00 C ATOM 62 CE1 TYR A 4 10.008 -4.105 -0.576 1.00 0.00 C ATOM 63 CE2 TYR A 4 9.485 -2.172 -1.945 1.00 0.00 C ATOM 64 CZ TYR A 4 10.316 -3.260 -1.650 1.00 0.00 C ATOM 65 OH TYR A 4 11.437 -3.500 -2.417 1.00 0.00 O ATOM 0 H TYR A 4 4.872 -2.067 -0.934 1.00 0.00 H new ATOM 0 HA TYR A 4 6.176 -4.489 0.141 1.00 0.00 H new ATOM 0 HB2 TYR A 4 6.460 -1.501 0.595 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.041 -2.636 1.797 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.636 -4.512 1.030 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.703 -1.095 -1.397 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.648 -4.944 -0.348 1.00 0.00 H new ATOM 0 HE2 TYR A 4 9.723 -1.519 -2.771 1.00 0.00 H new ATOM 0 HH TYR A 4 11.503 -2.821 -3.121 1.00 0.00 H new ATOM 75 N GLN A 5 4.205 -4.882 1.615 1.00 0.00 N ATOM 76 CA GLN A 5 3.219 -5.162 2.652 1.00 0.00 C ATOM 77 C GLN A 5 3.907 -5.583 3.948 1.00 0.00 C ATOM 78 O GLN A 5 3.646 -5.019 5.012 1.00 0.00 O ATOM 79 CB GLN A 5 2.279 -6.276 2.187 1.00 0.00 C ATOM 80 CG GLN A 5 1.210 -6.524 3.254 1.00 0.00 C ATOM 81 CD GLN A 5 0.385 -7.752 2.886 1.00 0.00 C ATOM 82 OE1 GLN A 5 0.537 -8.300 1.795 1.00 0.00 O ATOM 83 NE2 GLN A 5 -0.487 -8.220 3.738 1.00 0.00 N ATOM 0 H GLN A 5 4.465 -5.689 1.048 1.00 0.00 H new ATOM 0 HA GLN A 5 2.646 -4.254 2.838 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.808 -5.999 1.244 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.844 -7.190 2.005 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.681 -6.669 4.226 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.562 -5.652 3.341 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.612 -7.765 4.642 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.043 -9.041 3.499 1.00 0.00 H new ATOM 92 N HIS A 6 4.782 -6.578 3.851 1.00 0.00 N ATOM 93 CA HIS A 6 5.500 -7.069 5.022 1.00 0.00 C ATOM 94 C HIS A 6 7.003 -7.071 4.769 1.00 0.00 C ATOM 95 O HIS A 6 7.706 -8.002 5.161 1.00 0.00 O ATOM 96 CB HIS A 6 5.036 -8.488 5.359 1.00 0.00 C ATOM 97 CG HIS A 6 5.309 -8.773 6.810 1.00 0.00 C ATOM 98 ND1 HIS A 6 4.802 -9.892 7.452 1.00 0.00 N ATOM 99 CD2 HIS A 6 6.036 -8.096 7.758 1.00 0.00 C ATOM 100 CE1 HIS A 6 5.227 -9.856 8.728 1.00 0.00 C ATOM 101 NE2 HIS A 6 5.984 -8.781 8.968 1.00 0.00 N ATOM 0 H HIS A 6 5.010 -7.058 2.980 1.00 0.00 H new ATOM 0 HA HIS A 6 5.286 -6.406 5.860 1.00 0.00 H new ATOM 0 HB2 HIS A 6 3.971 -8.593 5.151 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.556 -9.211 4.731 1.00 0.00 H new ATOM 0 HD2 HIS A 6 6.568 -7.171 7.590 1.00 0.00 H new ATOM 0 HE1 HIS A 6 4.986 -10.605 9.468 1.00 0.00 H new ATOM 0 HE2 HIS A 6 6.428 -8.519 9.848 1.00 0.00 H new ATOM 109 N GLY A 7 7.491 -6.024 4.111 1.00 0.00 N ATOM 110 CA GLY A 7 8.914 -5.921 3.812 1.00 0.00 C ATOM 111 C GLY A 7 9.256 -6.665 2.527 1.00 0.00 C ATOM 112 O GLY A 7 10.162 -6.271 1.792 1.00 0.00 O ATOM 0 H GLY A 7 6.928 -5.242 3.778 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.194 -4.872 3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.494 -6.331 4.639 1.00 0.00 H new ATOM 116 N LYS A 8 8.526 -7.742 2.260 1.00 0.00 N ATOM 117 CA LYS A 8 8.761 -8.533 1.058 1.00 0.00 C ATOM 118 C LYS A 8 7.816 -8.105 -0.059 1.00 0.00 C ATOM 119 O LYS A 8 6.609 -8.335 0.013 1.00 0.00 O ATOM 120 CB LYS A 8 8.553 -10.019 1.361 1.00 0.00 C ATOM 121 CG LYS A 8 8.428 -10.219 2.872 1.00 0.00 C ATOM 122 CD LYS A 8 8.555 -11.707 3.203 1.00 0.00 C ATOM 123 CE LYS A 8 7.191 -12.382 3.054 1.00 0.00 C ATOM 124 NZ LYS A 8 6.386 -12.155 4.288 1.00 0.00 N ATOM 0 H LYS A 8 7.772 -8.086 2.855 1.00 0.00 H new ATOM 0 HA LYS A 8 9.788 -8.368 0.733 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.655 -10.381 0.860 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.390 -10.600 0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.203 -9.653 3.390 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.468 -9.839 3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.280 -12.177 2.539 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.926 -11.834 4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.667 -11.980 2.187 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.319 -13.451 2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.378 -12.302 4.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.686 -12.823 5.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.531 -11.181 4.623 1.00 0.00 H new ATOM 138 N VAL A 9 8.373 -7.481 -1.092 1.00 0.00 N ATOM 139 CA VAL A 9 7.566 -7.027 -2.219 1.00 0.00 C ATOM 140 C VAL A 9 6.472 -8.040 -2.533 1.00 0.00 C ATOM 141 O VAL A 9 6.694 -8.998 -3.274 1.00 0.00 O ATOM 142 CB VAL A 9 8.449 -6.827 -3.449 1.00 0.00 C ATOM 143 CG1 VAL A 9 7.593 -6.336 -4.618 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.530 -5.790 -3.139 1.00 0.00 C ATOM 0 H VAL A 9 9.370 -7.280 -1.172 1.00 0.00 H new ATOM 0 HA VAL A 9 7.102 -6.078 -1.951 1.00 0.00 H new ATOM 0 HB VAL A 9 8.919 -7.774 -3.715 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.223 -6.193 -5.496 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.823 -7.075 -4.840 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.122 -5.390 -4.352 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.160 -5.648 -4.017 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.060 -4.843 -2.872 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.141 -6.139 -2.307 1.00 0.00 H new ATOM 154 N VAL A 10 5.290 -7.821 -1.969 1.00 0.00 N ATOM 155 CA VAL A 10 4.168 -8.721 -2.200 1.00 0.00 C ATOM 156 C VAL A 10 3.556 -8.454 -3.570 1.00 0.00 C ATOM 157 O VAL A 10 3.452 -7.306 -3.996 1.00 0.00 O ATOM 158 CB VAL A 10 3.107 -8.523 -1.118 1.00 0.00 C ATOM 159 CG1 VAL A 10 3.643 -9.017 0.228 1.00 0.00 C ATOM 160 CG2 VAL A 10 2.764 -7.035 -1.013 1.00 0.00 C ATOM 0 H VAL A 10 5.085 -7.034 -1.353 1.00 0.00 H new ATOM 0 HA VAL A 10 4.531 -9.748 -2.164 1.00 0.00 H new ATOM 0 HB VAL A 10 2.213 -9.089 -1.379 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.884 -8.874 0.997 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.890 -10.076 0.155 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.538 -8.453 0.492 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.007 -6.890 -0.242 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.660 -6.472 -0.752 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.380 -6.682 -1.970 1.00 0.00 H new ATOM 170 N THR A 11 3.156 -9.518 -4.257 1.00 0.00 N ATOM 171 CA THR A 11 2.560 -9.376 -5.581 1.00 0.00 C ATOM 172 C THR A 11 1.041 -9.305 -5.485 1.00 0.00 C ATOM 173 O THR A 11 0.335 -10.076 -6.132 1.00 0.00 O ATOM 174 CB THR A 11 2.957 -10.561 -6.463 1.00 0.00 C ATOM 175 OG1 THR A 11 2.266 -10.480 -7.701 1.00 0.00 O ATOM 176 CG2 THR A 11 2.593 -11.868 -5.759 1.00 0.00 C ATOM 0 H THR A 11 3.232 -10.479 -3.924 1.00 0.00 H new ATOM 0 HA THR A 11 2.929 -8.450 -6.023 1.00 0.00 H new ATOM 0 HB THR A 11 4.032 -10.536 -6.644 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.305 -10.592 -7.547 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.876 -12.712 -6.389 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.124 -11.930 -4.809 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.519 -11.896 -5.577 1.00 0.00 H new ATOM 184 N CYS A 12 0.543 -8.377 -4.674 1.00 0.00 N ATOM 185 CA CYS A 12 -0.897 -8.225 -4.513 1.00 0.00 C ATOM 186 C CYS A 12 -1.596 -8.383 -5.860 1.00 0.00 C ATOM 187 O CYS A 12 -1.227 -7.735 -6.839 1.00 0.00 O ATOM 188 CB CYS A 12 -1.224 -6.855 -3.916 1.00 0.00 C ATOM 189 SG CYS A 12 0.270 -6.128 -3.190 1.00 0.00 S ATOM 0 H CYS A 12 1.107 -7.728 -4.125 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.253 -8.999 -3.834 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.621 -6.197 -4.689 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.997 -6.955 -3.155 1.00 0.00 H new ATOM 194 N HIS A 13 -2.599 -9.252 -5.903 1.00 0.00 N ATOM 195 CA HIS A 13 -3.332 -9.492 -7.141 1.00 0.00 C ATOM 196 C HIS A 13 -4.656 -10.193 -6.858 1.00 0.00 C ATOM 197 O HIS A 13 -5.100 -10.264 -5.711 1.00 0.00 O ATOM 198 CB HIS A 13 -2.487 -10.358 -8.075 1.00 0.00 C ATOM 199 CG HIS A 13 -2.813 -10.037 -9.507 1.00 0.00 C ATOM 200 ND1 HIS A 13 -3.025 -11.025 -10.456 1.00 0.00 N ATOM 201 CD2 HIS A 13 -2.956 -8.844 -10.170 1.00 0.00 C ATOM 202 CE1 HIS A 13 -3.282 -10.414 -11.626 1.00 0.00 C ATOM 203 NE2 HIS A 13 -3.252 -9.083 -11.509 1.00 0.00 N ATOM 0 H HIS A 13 -2.921 -9.798 -5.104 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.540 -8.532 -7.613 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.428 -10.184 -7.887 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.677 -11.413 -7.878 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.854 -7.867 -9.721 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -3.488 -10.936 -12.549 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -3.411 -8.392 -12.242 1.00 0.00 H new ATOM 211 N ARG A 14 -5.280 -10.712 -7.909 1.00 0.00 N ATOM 212 CA ARG A 14 -6.552 -11.408 -7.764 1.00 0.00 C ATOM 213 C ARG A 14 -7.626 -10.466 -7.233 1.00 0.00 C ATOM 214 O ARG A 14 -8.815 -10.787 -7.265 1.00 0.00 O ATOM 215 CB ARG A 14 -6.391 -12.590 -6.805 1.00 0.00 C ATOM 216 CG ARG A 14 -7.623 -13.492 -6.899 1.00 0.00 C ATOM 217 CD ARG A 14 -7.695 -14.110 -8.296 1.00 0.00 C ATOM 218 NE ARG A 14 -8.549 -13.305 -9.162 1.00 0.00 N ATOM 219 CZ ARG A 14 -8.314 -13.215 -10.467 1.00 0.00 C ATOM 220 NH1 ARG A 14 -7.309 -13.857 -10.994 1.00 0.00 N ATOM 221 NH2 ARG A 14 -9.089 -12.485 -11.221 1.00 0.00 N ATOM 0 H ARG A 14 -4.928 -10.664 -8.865 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.858 -11.771 -8.745 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.493 -13.155 -7.054 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.267 -12.230 -5.784 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.571 -14.277 -6.144 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.526 -12.915 -6.698 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.694 -14.179 -8.723 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.085 -15.126 -8.232 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.340 -12.803 -8.759 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.703 -14.428 -10.405 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.129 -13.788 -11.996 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.876 -11.983 -10.809 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.908 -12.416 -12.223 1.00 0.00 H new ATOM 235 N ASP A 15 -7.205 -9.306 -6.744 1.00 0.00 N ATOM 236 CA ASP A 15 -8.150 -8.333 -6.208 1.00 0.00 C ATOM 237 C ASP A 15 -7.480 -6.978 -6.019 1.00 0.00 C ATOM 238 O ASP A 15 -7.960 -5.962 -6.521 1.00 0.00 O ATOM 239 CB ASP A 15 -8.694 -8.824 -4.865 1.00 0.00 C ATOM 240 CG ASP A 15 -9.858 -7.945 -4.419 1.00 0.00 C ATOM 241 OD1 ASP A 15 -10.968 -8.197 -4.859 1.00 0.00 O ATOM 242 OD2 ASP A 15 -9.623 -7.032 -3.644 1.00 0.00 O ATOM 0 H ASP A 15 -6.227 -9.018 -6.707 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.970 -8.223 -6.918 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.023 -9.859 -4.954 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.904 -8.804 -4.114 1.00 0.00 H new ATOM 247 N MET A 16 -6.373 -6.970 -5.288 1.00 0.00 N ATOM 248 CA MET A 16 -5.649 -5.736 -5.033 1.00 0.00 C ATOM 249 C MET A 16 -5.053 -5.178 -6.320 1.00 0.00 C ATOM 250 O MET A 16 -4.334 -5.874 -7.036 1.00 0.00 O ATOM 251 CB MET A 16 -4.532 -5.991 -4.027 1.00 0.00 C ATOM 252 CG MET A 16 -5.115 -6.616 -2.759 1.00 0.00 C ATOM 253 SD MET A 16 -4.166 -8.097 -2.328 1.00 0.00 S ATOM 254 CE MET A 16 -5.188 -8.627 -0.932 1.00 0.00 C ATOM 0 H MET A 16 -5.960 -7.801 -4.864 1.00 0.00 H new ATOM 0 HA MET A 16 -6.351 -5.006 -4.629 1.00 0.00 H new ATOM 0 HB2 MET A 16 -3.783 -6.654 -4.460 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.027 -5.056 -3.784 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.083 -5.899 -1.939 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.162 -6.874 -2.916 1.00 0.00 H new ATOM 0 HE1 MET A 16 -4.776 -9.542 -0.506 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.199 -7.846 -0.172 1.00 0.00 H new ATOM 0 HE3 MET A 16 -6.206 -8.813 -1.276 1.00 0.00 H new ATOM 264 N LYS A 17 -5.351 -3.916 -6.598 1.00 0.00 N ATOM 265 CA LYS A 17 -4.836 -3.263 -7.794 1.00 0.00 C ATOM 266 C LYS A 17 -4.157 -1.948 -7.426 1.00 0.00 C ATOM 267 O LYS A 17 -3.525 -1.307 -8.265 1.00 0.00 O ATOM 268 CB LYS A 17 -5.979 -2.992 -8.774 1.00 0.00 C ATOM 269 CG LYS A 17 -5.413 -2.388 -10.060 1.00 0.00 C ATOM 270 CD LYS A 17 -6.062 -3.061 -11.270 1.00 0.00 C ATOM 271 CE LYS A 17 -5.740 -2.260 -12.533 1.00 0.00 C ATOM 272 NZ LYS A 17 -6.650 -1.084 -12.620 1.00 0.00 N ATOM 0 H LYS A 17 -5.944 -3.326 -6.014 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.106 -3.922 -8.264 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.509 -3.918 -8.997 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.702 -2.310 -8.327 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.601 -1.315 -10.083 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.332 -2.523 -10.092 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.696 -4.083 -11.371 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.141 -3.122 -11.130 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.702 -1.929 -12.512 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.856 -2.889 -13.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.867 -0.886 -13.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.532 -1.289 -12.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.188 -0.255 -12.195 1.00 0.00 H new ATOM 286 N PHE A 18 -4.296 -1.552 -6.164 1.00 0.00 N ATOM 287 CA PHE A 18 -3.696 -0.312 -5.692 1.00 0.00 C ATOM 288 C PHE A 18 -2.902 -0.547 -4.413 1.00 0.00 C ATOM 289 O PHE A 18 -3.351 -1.257 -3.514 1.00 0.00 O ATOM 290 CB PHE A 18 -4.791 0.721 -5.423 1.00 0.00 C ATOM 291 CG PHE A 18 -5.627 0.908 -6.665 1.00 0.00 C ATOM 292 CD1 PHE A 18 -6.669 0.016 -6.949 1.00 0.00 C ATOM 293 CD2 PHE A 18 -5.361 1.972 -7.534 1.00 0.00 C ATOM 294 CE1 PHE A 18 -7.445 0.190 -8.101 1.00 0.00 C ATOM 295 CE2 PHE A 18 -6.136 2.146 -8.687 1.00 0.00 C ATOM 296 CZ PHE A 18 -7.178 1.255 -8.970 1.00 0.00 C ATOM 0 H PHE A 18 -4.816 -2.069 -5.455 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.019 0.056 -6.463 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.420 0.392 -4.595 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.345 1.670 -5.127 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.874 -0.806 -6.279 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.557 2.659 -7.315 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -8.249 -0.497 -8.319 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.930 2.967 -9.358 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.776 1.389 -9.859 1.00 0.00 H new ATOM 306 N CYS A 19 -1.728 0.069 -4.330 1.00 0.00 N ATOM 307 CA CYS A 19 -0.892 -0.065 -3.142 1.00 0.00 C ATOM 308 C CYS A 19 -1.021 1.189 -2.288 1.00 0.00 C ATOM 309 O CYS A 19 -1.086 2.298 -2.815 1.00 0.00 O ATOM 310 CB CYS A 19 0.572 -0.275 -3.536 1.00 0.00 C ATOM 311 SG CYS A 19 0.707 -1.693 -4.657 1.00 0.00 S ATOM 0 H CYS A 19 -1.336 0.660 -5.063 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.225 -0.933 -2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.960 0.621 -4.020 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.177 -0.444 -2.646 1.00 0.00 H new ATOM 316 N TYR A 20 -1.077 1.015 -0.973 1.00 0.00 N ATOM 317 CA TYR A 20 -1.221 2.162 -0.084 1.00 0.00 C ATOM 318 C TYR A 20 -0.120 2.203 0.970 1.00 0.00 C ATOM 319 O TYR A 20 0.389 1.167 1.401 1.00 0.00 O ATOM 320 CB TYR A 20 -2.588 2.121 0.601 1.00 0.00 C ATOM 321 CG TYR A 20 -2.724 0.848 1.402 1.00 0.00 C ATOM 322 CD1 TYR A 20 -2.072 0.721 2.635 1.00 0.00 C ATOM 323 CD2 TYR A 20 -3.509 -0.204 0.914 1.00 0.00 C ATOM 324 CE1 TYR A 20 -2.205 -0.458 3.379 1.00 0.00 C ATOM 325 CE2 TYR A 20 -3.640 -1.383 1.658 1.00 0.00 C ATOM 326 CZ TYR A 20 -2.989 -1.509 2.890 1.00 0.00 C ATOM 327 OH TYR A 20 -3.121 -2.672 3.623 1.00 0.00 O ATOM 0 H TYR A 20 -1.026 0.110 -0.505 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.137 3.064 -0.691 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.703 2.986 1.254 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.380 2.178 -0.145 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.467 1.532 3.012 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.013 -0.106 -0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.703 -0.556 4.330 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.244 -2.195 1.281 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.700 -3.299 3.141 1.00 0.00 H new ATOM 337 N HIS A 21 0.234 3.418 1.379 1.00 0.00 N ATOM 338 CA HIS A 21 1.269 3.618 2.387 1.00 0.00 C ATOM 339 C HIS A 21 0.686 4.325 3.606 1.00 0.00 C ATOM 340 O HIS A 21 0.750 5.549 3.715 1.00 0.00 O ATOM 341 CB HIS A 21 2.401 4.466 1.805 1.00 0.00 C ATOM 342 CG HIS A 21 3.653 4.257 2.611 1.00 0.00 C ATOM 343 ND1 HIS A 21 4.822 3.770 2.048 1.00 0.00 N ATOM 344 CD2 HIS A 21 3.933 4.464 3.939 1.00 0.00 C ATOM 345 CE1 HIS A 21 5.743 3.700 3.025 1.00 0.00 C ATOM 346 NE2 HIS A 21 5.254 4.110 4.199 1.00 0.00 N ATOM 0 H HIS A 21 -0.182 4.280 1.027 1.00 0.00 H new ATOM 0 HA HIS A 21 1.658 2.645 2.688 1.00 0.00 H new ATOM 0 HB2 HIS A 21 2.576 4.192 0.765 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.122 5.520 1.815 1.00 0.00 H new ATOM 0 HD2 HIS A 21 3.235 4.844 4.670 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.756 3.354 2.879 1.00 0.00 H new ATOM 0 HE2 HIS A 21 5.743 4.154 5.093 1.00 0.00 H new ATOM 354 N ASN A 22 0.112 3.546 4.516 1.00 0.00 N ATOM 355 CA ASN A 22 -0.485 4.111 5.721 1.00 0.00 C ATOM 356 C ASN A 22 0.574 4.789 6.583 1.00 0.00 C ATOM 357 O ASN A 22 1.599 4.190 6.910 1.00 0.00 O ATOM 358 CB ASN A 22 -1.173 3.009 6.529 1.00 0.00 C ATOM 359 CG ASN A 22 -2.065 3.627 7.600 1.00 0.00 C ATOM 360 OD1 ASN A 22 -1.567 4.200 8.569 1.00 0.00 O ATOM 361 ND2 ASN A 22 -3.363 3.546 7.483 1.00 0.00 N ATOM 0 H ASN A 22 0.047 2.531 4.444 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.221 4.857 5.420 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.768 2.379 5.868 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.425 2.366 6.993 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.966 3.958 8.195 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.774 3.071 6.679 1.00 0.00 H new ATOM 368 N THR A 23 0.318 6.039 6.952 1.00 0.00 N ATOM 369 CA THR A 23 1.253 6.789 7.783 1.00 0.00 C ATOM 370 C THR A 23 0.701 6.944 9.195 1.00 0.00 C ATOM 371 O THR A 23 1.447 7.200 10.140 1.00 0.00 O ATOM 372 CB THR A 23 1.505 8.170 7.176 1.00 0.00 C ATOM 373 OG1 THR A 23 0.485 8.466 6.232 1.00 0.00 O ATOM 374 CG2 THR A 23 2.867 8.181 6.481 1.00 0.00 C ATOM 0 H THR A 23 -0.524 6.552 6.691 1.00 0.00 H new ATOM 0 HA THR A 23 2.193 6.239 7.828 1.00 0.00 H new ATOM 0 HB THR A 23 1.496 8.922 7.965 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.389 8.438 6.675 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.047 9.165 6.048 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.648 7.956 7.207 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.879 7.430 5.691 1.00 0.00 H new ATOM 382 N GLY A 24 -0.612 6.784 9.330 1.00 0.00 N ATOM 383 CA GLY A 24 -1.257 6.907 10.632 1.00 0.00 C ATOM 384 C GLY A 24 -0.552 6.043 11.671 1.00 0.00 C ATOM 385 O GLY A 24 0.011 4.998 11.345 1.00 0.00 O ATOM 0 H GLY A 24 -1.246 6.570 8.560 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.245 7.949 10.951 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.303 6.609 10.554 1.00 0.00 H new ATOM 557 N LEU A 34 1.698 0.404 8.478 1.00 0.00 N ATOM 558 CA LEU A 34 0.429 -0.167 8.049 1.00 0.00 C ATOM 559 C LEU A 34 0.281 -0.048 6.536 1.00 0.00 C ATOM 560 O LEU A 34 -0.733 0.437 6.036 1.00 0.00 O ATOM 561 CB LEU A 34 -0.731 0.556 8.742 1.00 0.00 C ATOM 562 CG LEU A 34 -1.154 -0.222 9.991 1.00 0.00 C ATOM 563 CD1 LEU A 34 -1.550 0.759 11.095 1.00 0.00 C ATOM 564 CD2 LEU A 34 -2.348 -1.116 9.651 1.00 0.00 C ATOM 0 HA LEU A 34 0.409 -1.222 8.324 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.430 1.567 9.017 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.574 0.650 8.058 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.323 -0.838 10.335 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.851 0.204 11.984 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.700 1.398 11.336 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.381 1.375 10.753 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.651 -1.671 10.539 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.178 -0.499 9.308 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.066 -1.816 8.864 1.00 0.00 H new ATOM 576 N GLN A 35 1.302 -0.494 5.814 1.00 0.00 N ATOM 577 CA GLN A 35 1.278 -0.435 4.360 1.00 0.00 C ATOM 578 C GLN A 35 0.869 -1.785 3.779 1.00 0.00 C ATOM 579 O GLN A 35 1.297 -2.834 4.258 1.00 0.00 O ATOM 580 CB GLN A 35 2.656 -0.040 3.825 1.00 0.00 C ATOM 581 CG GLN A 35 3.716 -0.997 4.376 1.00 0.00 C ATOM 582 CD GLN A 35 5.099 -0.572 3.895 1.00 0.00 C ATOM 583 OE1 GLN A 35 5.308 -0.375 2.697 1.00 0.00 O ATOM 584 NE2 GLN A 35 6.060 -0.414 4.763 1.00 0.00 N ATOM 0 H GLN A 35 2.151 -0.898 6.210 1.00 0.00 H new ATOM 0 HA GLN A 35 0.548 0.316 4.058 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.656 -0.070 2.735 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.890 0.984 4.116 1.00 0.00 H new ATOM 0 HG2 GLN A 35 3.685 -0.999 5.466 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.505 -2.015 4.049 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.884 -0.578 5.754 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.987 -0.127 4.450 1.00 0.00 H new ATOM 593 N GLY A 36 0.038 -1.747 2.744 1.00 0.00 N ATOM 594 CA GLY A 36 -0.426 -2.972 2.103 1.00 0.00 C ATOM 595 C GLY A 36 -1.066 -2.665 0.756 1.00 0.00 C ATOM 596 O GLY A 36 -0.875 -1.583 0.200 1.00 0.00 O ATOM 0 H GLY A 36 -0.326 -0.888 2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.411 -3.656 1.966 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.147 -3.475 2.748 1.00 0.00 H new ATOM 600 N CYS A 37 -1.827 -3.619 0.235 1.00 0.00 N ATOM 601 CA CYS A 37 -2.487 -3.428 -1.048 1.00 0.00 C ATOM 602 C CYS A 37 -3.997 -3.552 -0.903 1.00 0.00 C ATOM 603 O CYS A 37 -4.500 -4.046 0.107 1.00 0.00 O ATOM 604 CB CYS A 37 -2.002 -4.464 -2.061 1.00 0.00 C ATOM 605 SG CYS A 37 -0.386 -5.114 -1.566 1.00 0.00 S ATOM 0 H CYS A 37 -2.001 -4.522 0.676 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.238 -2.427 -1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.723 -5.278 -2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.933 -4.011 -3.050 1.00 0.00 H new ATOM 610 N SER A 38 -4.713 -3.107 -1.929 1.00 0.00 N ATOM 611 CA SER A 38 -6.168 -3.173 -1.921 1.00 0.00 C ATOM 612 C SER A 38 -6.728 -2.754 -3.277 1.00 0.00 C ATOM 613 O SER A 38 -6.024 -2.162 -4.093 1.00 0.00 O ATOM 614 CB SER A 38 -6.726 -2.260 -0.829 1.00 0.00 C ATOM 615 OG SER A 38 -7.993 -2.748 -0.413 1.00 0.00 O ATOM 0 H SER A 38 -4.311 -2.699 -2.773 1.00 0.00 H new ATOM 0 HA SER A 38 -6.467 -4.201 -1.719 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.041 -2.225 0.018 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.821 -1.241 -1.204 1.00 0.00 H new ATOM 0 HG SER A 38 -8.353 -2.166 0.288 1.00 0.00 H new ATOM 621 N SER A 39 -7.999 -3.067 -3.508 1.00 0.00 N ATOM 622 CA SER A 39 -8.643 -2.717 -4.769 1.00 0.00 C ATOM 623 C SER A 39 -9.237 -1.315 -4.691 1.00 0.00 C ATOM 624 O SER A 39 -9.105 -0.521 -5.621 1.00 0.00 O ATOM 625 CB SER A 39 -9.748 -3.725 -5.087 1.00 0.00 C ATOM 626 OG SER A 39 -9.689 -4.794 -4.153 1.00 0.00 O ATOM 0 H SER A 39 -8.599 -3.558 -2.845 1.00 0.00 H new ATOM 0 HA SER A 39 -7.893 -2.740 -5.560 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.723 -3.240 -5.041 1.00 0.00 H new ATOM 0 HB3 SER A 39 -9.628 -4.106 -6.101 1.00 0.00 H new ATOM 0 HG SER A 39 -9.345 -5.597 -4.596 1.00 0.00 H new ATOM 632 N SER A 40 -9.889 -1.020 -3.573 1.00 0.00 N ATOM 633 CA SER A 40 -10.497 0.290 -3.379 1.00 0.00 C ATOM 634 C SER A 40 -9.858 1.002 -2.192 1.00 0.00 C ATOM 635 O SER A 40 -10.471 1.138 -1.133 1.00 0.00 O ATOM 636 CB SER A 40 -11.998 0.137 -3.138 1.00 0.00 C ATOM 637 OG SER A 40 -12.609 1.420 -3.158 1.00 0.00 O ATOM 0 H SER A 40 -10.010 -1.665 -2.792 1.00 0.00 H new ATOM 0 HA SER A 40 -10.334 0.885 -4.277 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.438 -0.500 -3.905 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.177 -0.349 -2.179 1.00 0.00 H new ATOM 0 HG SER A 40 -13.572 1.326 -3.005 1.00 0.00 H new ATOM 643 N CYS A 41 -8.622 1.452 -2.376 1.00 0.00 N ATOM 644 CA CYS A 41 -7.906 2.148 -1.314 1.00 0.00 C ATOM 645 C CYS A 41 -8.578 3.480 -1.002 1.00 0.00 C ATOM 646 O CYS A 41 -9.097 4.150 -1.895 1.00 0.00 O ATOM 647 CB CYS A 41 -6.456 2.389 -1.736 1.00 0.00 C ATOM 648 SG CYS A 41 -5.607 3.354 -0.461 1.00 0.00 S ATOM 0 H CYS A 41 -8.098 1.348 -3.245 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.924 1.527 -0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.947 1.437 -1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.427 2.919 -2.688 1.00 0.00 H new ATOM 653 N SER A 42 -8.569 3.857 0.272 1.00 0.00 N ATOM 654 CA SER A 42 -9.184 5.109 0.694 1.00 0.00 C ATOM 655 C SER A 42 -8.121 6.180 0.925 1.00 0.00 C ATOM 656 O SER A 42 -7.644 6.361 2.045 1.00 0.00 O ATOM 657 CB SER A 42 -9.978 4.890 1.980 1.00 0.00 C ATOM 658 OG SER A 42 -11.363 4.813 1.668 1.00 0.00 O ATOM 0 H SER A 42 -8.145 3.317 1.026 1.00 0.00 H new ATOM 0 HA SER A 42 -9.855 5.447 -0.096 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.652 3.973 2.471 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.795 5.707 2.678 1.00 0.00 H new ATOM 0 HG SER A 42 -11.876 4.671 2.491 1.00 0.00 H new ATOM 664 N GLU A 43 -7.757 6.884 -0.142 1.00 0.00 N ATOM 665 CA GLU A 43 -6.751 7.934 -0.046 1.00 0.00 C ATOM 666 C GLU A 43 -7.070 8.883 1.106 1.00 0.00 C ATOM 667 O GLU A 43 -8.232 9.197 1.360 1.00 0.00 O ATOM 668 CB GLU A 43 -6.694 8.722 -1.356 1.00 0.00 C ATOM 669 CG GLU A 43 -5.446 9.605 -1.366 1.00 0.00 C ATOM 670 CD GLU A 43 -5.367 10.384 -2.676 1.00 0.00 C ATOM 671 OE1 GLU A 43 -6.323 11.071 -2.993 1.00 0.00 O ATOM 672 OE2 GLU A 43 -4.351 10.280 -3.343 1.00 0.00 O ATOM 0 H GLU A 43 -8.141 6.747 -1.077 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.784 7.467 0.142 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.675 8.037 -2.204 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.588 9.336 -1.462 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.473 10.296 -0.524 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.554 8.990 -1.245 1.00 0.00 H new ATOM 679 N THR A 44 -6.030 9.335 1.799 1.00 0.00 N ATOM 680 CA THR A 44 -6.209 10.248 2.923 1.00 0.00 C ATOM 681 C THR A 44 -4.858 10.658 3.499 1.00 0.00 C ATOM 682 O THR A 44 -3.950 9.835 3.621 1.00 0.00 O ATOM 683 CB THR A 44 -7.051 9.578 4.013 1.00 0.00 C ATOM 684 OG1 THR A 44 -7.528 8.327 3.537 1.00 0.00 O ATOM 685 CG2 THR A 44 -8.237 10.474 4.373 1.00 0.00 C ATOM 0 H THR A 44 -5.060 9.086 1.604 1.00 0.00 H new ATOM 0 HA THR A 44 -6.724 11.139 2.565 1.00 0.00 H new ATOM 0 HB THR A 44 -6.437 9.422 4.900 1.00 0.00 H new ATOM 0 HG1 THR A 44 -8.325 8.469 2.985 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.834 9.994 5.149 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.871 11.433 4.739 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.853 10.634 3.488 1.00 0.00 H new ATOM 693 N GLU A 45 -4.731 11.934 3.848 1.00 0.00 N ATOM 694 CA GLU A 45 -3.485 12.444 4.408 1.00 0.00 C ATOM 695 C GLU A 45 -2.840 11.408 5.323 1.00 0.00 C ATOM 696 O GLU A 45 -1.629 11.433 5.549 1.00 0.00 O ATOM 697 CB GLU A 45 -3.755 13.728 5.196 1.00 0.00 C ATOM 698 CG GLU A 45 -4.003 14.884 4.223 1.00 0.00 C ATOM 699 CD GLU A 45 -2.941 15.963 4.411 1.00 0.00 C ATOM 700 OE1 GLU A 45 -1.780 15.670 4.178 1.00 0.00 O ATOM 701 OE2 GLU A 45 -3.305 17.065 4.784 1.00 0.00 O ATOM 0 H GLU A 45 -5.471 12.630 3.754 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.801 12.658 3.586 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.620 13.593 5.845 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.906 13.957 5.840 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.982 14.517 3.197 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.994 15.305 4.391 1.00 0.00 H new ATOM 708 N ASN A 46 -3.653 10.496 5.846 1.00 0.00 N ATOM 709 CA ASN A 46 -3.148 9.457 6.734 1.00 0.00 C ATOM 710 C ASN A 46 -2.777 8.208 5.939 1.00 0.00 C ATOM 711 O ASN A 46 -1.773 7.554 6.224 1.00 0.00 O ATOM 712 CB ASN A 46 -4.204 9.102 7.782 1.00 0.00 C ATOM 713 CG ASN A 46 -3.633 8.096 8.776 1.00 0.00 C ATOM 714 OD1 ASN A 46 -2.639 7.432 8.486 1.00 0.00 O ATOM 715 ND2 ASN A 46 -4.207 7.942 9.938 1.00 0.00 N ATOM 0 H ASN A 46 -4.657 10.455 5.672 1.00 0.00 H new ATOM 0 HA ASN A 46 -2.256 9.836 7.234 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.525 10.002 8.306 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -5.086 8.685 7.295 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.831 7.270 10.607 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -5.031 8.493 10.177 1.00 0.00 H new ATOM 722 N ASN A 47 -3.592 7.886 4.941 1.00 0.00 N ATOM 723 CA ASN A 47 -3.339 6.716 4.110 1.00 0.00 C ATOM 724 C ASN A 47 -3.426 7.080 2.632 1.00 0.00 C ATOM 725 O ASN A 47 -4.478 7.502 2.148 1.00 0.00 O ATOM 726 CB ASN A 47 -4.354 5.618 4.431 1.00 0.00 C ATOM 727 CG ASN A 47 -4.123 4.413 3.525 1.00 0.00 C ATOM 728 OD1 ASN A 47 -4.428 4.495 2.258 1.00 0.00 O flip ATOM 729 ND2 ASN A 47 -3.654 3.371 3.982 1.00 0.00 N flip ATOM 0 H ASN A 47 -4.427 8.414 4.689 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.334 6.352 4.323 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -4.262 5.321 5.476 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.367 5.997 4.295 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -3.417 3.310 4.972 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -3.503 2.569 3.371 1.00 0.00 H new ATOM 736 N LYS A 48 -2.316 6.918 1.922 1.00 0.00 N ATOM 737 CA LYS A 48 -2.279 7.237 0.498 1.00 0.00 C ATOM 738 C LYS A 48 -2.426 5.976 -0.344 1.00 0.00 C ATOM 739 O LYS A 48 -2.310 4.860 0.164 1.00 0.00 O ATOM 740 CB LYS A 48 -0.960 7.931 0.150 1.00 0.00 C ATOM 741 CG LYS A 48 -0.686 9.046 1.162 1.00 0.00 C ATOM 742 CD LYS A 48 0.549 8.689 1.991 1.00 0.00 C ATOM 743 CE LYS A 48 1.040 9.932 2.733 1.00 0.00 C ATOM 744 NZ LYS A 48 1.145 11.071 1.777 1.00 0.00 N ATOM 0 H LYS A 48 -1.436 6.571 2.304 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.112 7.905 0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.144 7.209 0.159 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.009 8.344 -0.858 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.528 9.992 0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.549 9.180 1.814 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.307 7.899 2.702 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.337 8.304 1.343 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.352 10.183 3.540 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.010 9.736 3.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.830 11.766 2.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.464 10.719 0.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.215 11.524 1.673 1.00 0.00 H new ATOM 758 N CYS A 49 -2.680 6.162 -1.634 1.00 0.00 N ATOM 759 CA CYS A 49 -2.840 5.033 -2.543 1.00 0.00 C ATOM 760 C CYS A 49 -2.129 5.300 -3.864 1.00 0.00 C ATOM 761 O CYS A 49 -2.399 6.296 -4.535 1.00 0.00 O ATOM 762 CB CYS A 49 -4.324 4.776 -2.809 1.00 0.00 C ATOM 763 SG CYS A 49 -5.285 5.155 -1.322 1.00 0.00 S ATOM 0 H CYS A 49 -2.779 7.078 -2.072 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.397 4.155 -2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.666 5.391 -3.641 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.477 3.736 -3.097 1.00 0.00 H new ATOM 768 N CYS A 50 -1.229 4.398 -4.236 1.00 0.00 N ATOM 769 CA CYS A 50 -0.492 4.538 -5.484 1.00 0.00 C ATOM 770 C CYS A 50 -1.156 3.708 -6.578 1.00 0.00 C ATOM 771 O CYS A 50 -2.297 3.268 -6.428 1.00 0.00 O ATOM 772 CB CYS A 50 0.956 4.079 -5.293 1.00 0.00 C ATOM 773 SG CYS A 50 2.034 5.523 -5.120 1.00 0.00 S ATOM 0 H CYS A 50 -0.993 3.567 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.497 5.587 -5.779 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.034 3.447 -4.409 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.272 3.477 -6.145 1.00 0.00 H new ATOM 778 N SER A 51 -0.441 3.494 -7.674 1.00 0.00 N ATOM 779 CA SER A 51 -0.982 2.712 -8.779 1.00 0.00 C ATOM 780 C SER A 51 0.143 2.157 -9.643 1.00 0.00 C ATOM 781 O SER A 51 -0.055 1.845 -10.817 1.00 0.00 O ATOM 782 CB SER A 51 -1.903 3.580 -9.635 1.00 0.00 C ATOM 783 OG SER A 51 -1.440 3.573 -10.978 1.00 0.00 O ATOM 0 H SER A 51 0.505 3.846 -7.822 1.00 0.00 H new ATOM 0 HA SER A 51 -1.551 1.880 -8.364 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.924 3.202 -9.588 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.922 4.600 -9.250 1.00 0.00 H new ATOM 0 HG SER A 51 -1.345 2.648 -11.286 1.00 0.00 H new ATOM 789 N THR A 52 1.323 2.035 -9.050 1.00 0.00 N ATOM 790 CA THR A 52 2.479 1.516 -9.768 1.00 0.00 C ATOM 791 C THR A 52 3.137 0.399 -8.966 1.00 0.00 C ATOM 792 O THR A 52 2.531 -0.158 -8.050 1.00 0.00 O ATOM 793 CB THR A 52 3.491 2.638 -10.009 1.00 0.00 C ATOM 794 OG1 THR A 52 2.800 3.872 -10.145 1.00 0.00 O ATOM 795 CG2 THR A 52 4.282 2.353 -11.286 1.00 0.00 C ATOM 0 H THR A 52 1.505 2.287 -8.078 1.00 0.00 H new ATOM 0 HA THR A 52 2.146 1.119 -10.727 1.00 0.00 H new ATOM 0 HB THR A 52 4.179 2.694 -9.165 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.446 4.593 -10.298 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.002 3.154 -11.455 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.811 1.406 -11.182 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.598 2.296 -12.133 1.00 0.00 H new ATOM 803 N ASP A 53 4.377 0.081 -9.312 1.00 0.00 N ATOM 804 CA ASP A 53 5.106 -0.969 -8.611 1.00 0.00 C ATOM 805 C ASP A 53 5.946 -0.374 -7.488 1.00 0.00 C ATOM 806 O ASP A 53 6.483 0.727 -7.618 1.00 0.00 O ATOM 807 CB ASP A 53 6.012 -1.719 -9.588 1.00 0.00 C ATOM 808 CG ASP A 53 5.511 -1.530 -11.017 1.00 0.00 C ATOM 809 OD1 ASP A 53 4.652 -2.292 -11.427 1.00 0.00 O ATOM 810 OD2 ASP A 53 5.993 -0.625 -11.679 1.00 0.00 O ATOM 0 H ASP A 53 4.896 0.530 -10.067 1.00 0.00 H new ATOM 0 HA ASP A 53 4.384 -1.664 -8.182 1.00 0.00 H new ATOM 0 HB2 ASP A 53 7.035 -1.353 -9.502 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.031 -2.780 -9.338 1.00 0.00 H new ATOM 815 N ARG A 54 6.056 -1.104 -6.384 1.00 0.00 N ATOM 816 CA ARG A 54 6.832 -0.632 -5.246 1.00 0.00 C ATOM 817 C ARG A 54 6.722 0.885 -5.116 1.00 0.00 C ATOM 818 O ARG A 54 7.725 1.579 -4.937 1.00 0.00 O ATOM 819 CB ARG A 54 8.300 -1.034 -5.407 1.00 0.00 C ATOM 820 CG ARG A 54 8.835 -0.523 -6.748 1.00 0.00 C ATOM 821 CD ARG A 54 10.359 -0.649 -6.770 1.00 0.00 C ATOM 822 NE ARG A 54 10.851 -0.631 -8.142 1.00 0.00 N ATOM 823 CZ ARG A 54 11.975 -1.254 -8.479 1.00 0.00 C ATOM 824 NH1 ARG A 54 12.660 -1.900 -7.574 1.00 0.00 N ATOM 825 NH2 ARG A 54 12.396 -1.221 -9.713 1.00 0.00 N ATOM 0 H ARG A 54 5.621 -2.017 -6.254 1.00 0.00 H new ATOM 0 HA ARG A 54 6.433 -1.091 -4.342 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.891 -0.622 -4.589 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.397 -2.118 -5.356 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.400 -1.096 -7.567 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.543 0.517 -6.896 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.806 0.170 -6.206 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.661 -1.575 -6.281 1.00 0.00 H new ATOM 0 HE ARG A 54 10.322 -0.131 -8.857 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.332 -1.926 -6.609 1.00 0.00 H new ATOM 0 HH12 ARG A 54 13.523 -2.378 -7.833 1.00 0.00 H new ATOM 0 HH21 ARG A 54 11.862 -0.716 -10.421 1.00 0.00 H new ATOM 0 HH22 ARG A 54 13.259 -1.700 -9.970 1.00 0.00 H new ATOM 839 N CYS A 55 5.496 1.393 -5.207 1.00 0.00 N ATOM 840 CA CYS A 55 5.259 2.828 -5.095 1.00 0.00 C ATOM 841 C CYS A 55 5.361 3.271 -3.639 1.00 0.00 C ATOM 842 O CYS A 55 5.754 4.402 -3.349 1.00 0.00 O ATOM 843 CB CYS A 55 3.870 3.175 -5.638 1.00 0.00 C ATOM 844 SG CYS A 55 3.775 4.952 -5.972 1.00 0.00 S ATOM 0 H CYS A 55 4.655 0.835 -5.357 1.00 0.00 H new ATOM 0 HA CYS A 55 6.017 3.350 -5.680 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.674 2.612 -6.551 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.105 2.889 -4.917 1.00 0.00 H new