USER MOD reduce.3.24.130724 H: found=0, std=0, add=477, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 474 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 19 MET CE :methyl 161:sc= -10.2! (180deg=-5.98!) USER MOD Set 1.2: A 33 HIS : no HD1:sc= -2.76 K(o=-13,f=-10!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 38:sc= 0.016 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc=0.000446 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 39:sc= 1.15 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.39 K(o=-0.39,f=-1) USER MOD Single : A 25 GLN : amide:sc= -0.0757 X(o=-0.076,f=-0.076) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -161:sc= -0.224 (180deg=-0.776) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot -90:sc= 1.34 USER MOD Single : A 51 GLN : amide:sc= -5.72! C(o=-5.7!,f=-14!) USER MOD Single : A 53 THR OG1 : rot 83:sc= 0.0797 USER MOD Single : A 56 MET CE :methyl -166:sc= 0 (180deg=-0.0779) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc=-0.00426 USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc=-0.00335 USER MOD Single : A 69 SER OG : rot 180:sc= -0.251 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.804 18.772 14.419 1.00 0.00 N ATOM 2 CA GLY A 1 -2.551 18.363 13.050 1.00 0.00 C ATOM 3 C GLY A 1 -1.167 18.758 12.573 1.00 0.00 C ATOM 4 O GLY A 1 -0.826 19.940 12.547 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.762 18.479 14.697 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.108 18.324 15.049 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.723 19.806 14.493 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.665 17.282 12.970 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.299 18.811 12.396 1.00 0.00 H new ATOM 8 N SER A 2 -0.367 17.765 12.198 1.00 0.00 N ATOM 9 CA SER A 2 0.990 18.015 11.725 1.00 0.00 C ATOM 10 C SER A 2 1.159 17.541 10.285 1.00 0.00 C ATOM 11 O SER A 2 1.164 16.341 10.010 1.00 0.00 O ATOM 12 CB SER A 2 2.005 17.310 12.628 1.00 0.00 C ATOM 13 OG SER A 2 2.321 18.105 13.758 1.00 0.00 O ATOM 0 H SER A 2 -0.634 16.781 12.212 1.00 0.00 H new ATOM 0 HA SER A 2 1.168 19.090 11.759 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.602 16.352 12.955 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.913 17.098 12.063 1.00 0.00 H new ATOM 0 HG SER A 2 2.970 17.632 14.320 1.00 0.00 H new ATOM 19 N SER A 3 1.297 18.494 9.368 1.00 0.00 N ATOM 20 CA SER A 3 1.463 18.176 7.954 1.00 0.00 C ATOM 21 C SER A 3 2.671 18.903 7.372 1.00 0.00 C ATOM 22 O SER A 3 2.835 20.107 7.559 1.00 0.00 O ATOM 23 CB SER A 3 0.202 18.553 7.174 1.00 0.00 C ATOM 24 OG SER A 3 -0.142 19.911 7.386 1.00 0.00 O ATOM 0 H SER A 3 1.297 19.492 9.579 1.00 0.00 H new ATOM 0 HA SER A 3 1.630 17.102 7.865 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.362 18.377 6.110 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.625 17.913 7.482 1.00 0.00 H new ATOM 0 HG SER A 3 0.674 20.451 7.435 1.00 0.00 H new ATOM 30 N GLY A 4 3.517 18.159 6.664 1.00 0.00 N ATOM 31 CA GLY A 4 4.700 18.749 6.065 1.00 0.00 C ATOM 32 C GLY A 4 5.837 17.755 5.929 1.00 0.00 C ATOM 33 O GLY A 4 6.478 17.675 4.881 1.00 0.00 O ATOM 0 H GLY A 4 3.404 17.159 6.495 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.447 19.144 5.081 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.029 19.592 6.672 1.00 0.00 H new ATOM 37 N SER A 5 6.089 16.998 6.991 1.00 0.00 N ATOM 38 CA SER A 5 7.160 16.008 6.988 1.00 0.00 C ATOM 39 C SER A 5 7.135 15.185 5.704 1.00 0.00 C ATOM 40 O SER A 5 6.122 15.132 5.007 1.00 0.00 O ATOM 41 CB SER A 5 7.035 15.086 8.202 1.00 0.00 C ATOM 42 OG SER A 5 6.032 14.105 7.996 1.00 0.00 O ATOM 0 H SER A 5 5.566 17.051 7.865 1.00 0.00 H new ATOM 0 HA SER A 5 8.111 16.538 7.041 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.991 14.599 8.393 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.796 15.675 9.087 1.00 0.00 H new ATOM 0 HG SER A 5 5.973 13.527 8.785 1.00 0.00 H new ATOM 48 N SER A 6 8.258 14.542 5.399 1.00 0.00 N ATOM 49 CA SER A 6 8.367 13.724 4.197 1.00 0.00 C ATOM 50 C SER A 6 8.099 12.256 4.514 1.00 0.00 C ATOM 51 O SER A 6 8.117 11.846 5.673 1.00 0.00 O ATOM 52 CB SER A 6 9.756 13.877 3.575 1.00 0.00 C ATOM 53 OG SER A 6 10.773 13.633 4.531 1.00 0.00 O ATOM 0 H SER A 6 9.104 14.572 5.967 1.00 0.00 H new ATOM 0 HA SER A 6 7.617 14.067 3.484 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.863 13.183 2.741 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.867 14.883 3.170 1.00 0.00 H new ATOM 0 HG SER A 6 11.651 13.735 4.108 1.00 0.00 H new ATOM 59 N GLY A 7 7.849 11.468 3.472 1.00 0.00 N ATOM 60 CA GLY A 7 7.579 10.054 3.658 1.00 0.00 C ATOM 61 C GLY A 7 6.591 9.513 2.644 1.00 0.00 C ATOM 62 O GLY A 7 5.410 9.862 2.671 1.00 0.00 O ATOM 0 H GLY A 7 7.829 11.784 2.502 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.513 9.496 3.584 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.189 9.891 4.663 1.00 0.00 H new ATOM 66 N TYR A 8 7.074 8.661 1.747 1.00 0.00 N ATOM 67 CA TYR A 8 6.225 8.075 0.716 1.00 0.00 C ATOM 68 C TYR A 8 5.830 6.648 1.083 1.00 0.00 C ATOM 69 O TYR A 8 4.675 6.375 1.412 1.00 0.00 O ATOM 70 CB TYR A 8 6.944 8.086 -0.634 1.00 0.00 C ATOM 71 CG TYR A 8 6.809 9.393 -1.381 1.00 0.00 C ATOM 72 CD1 TYR A 8 7.535 10.514 -0.996 1.00 0.00 C ATOM 73 CD2 TYR A 8 5.956 9.508 -2.471 1.00 0.00 C ATOM 74 CE1 TYR A 8 7.414 11.711 -1.675 1.00 0.00 C ATOM 75 CE2 TYR A 8 5.830 10.700 -3.157 1.00 0.00 C ATOM 76 CZ TYR A 8 6.561 11.799 -2.756 1.00 0.00 C ATOM 77 OH TYR A 8 6.438 12.989 -3.436 1.00 0.00 O ATOM 0 H TYR A 8 8.048 8.361 1.713 1.00 0.00 H new ATOM 0 HA TYR A 8 5.319 8.676 0.642 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.002 7.876 -0.475 1.00 0.00 H new ATOM 0 HB3 TYR A 8 6.549 7.281 -1.253 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.205 10.448 -0.152 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.381 8.650 -2.788 1.00 0.00 H new ATOM 0 HE1 TYR A 8 7.984 12.573 -1.361 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.163 10.771 -4.003 1.00 0.00 H new ATOM 0 HH TYR A 8 5.799 12.881 -4.171 1.00 0.00 H new ATOM 87 N CYS A 9 6.798 5.739 1.026 1.00 0.00 N ATOM 88 CA CYS A 9 6.555 4.339 1.352 1.00 0.00 C ATOM 89 C CYS A 9 5.677 4.215 2.594 1.00 0.00 C ATOM 90 O CYS A 9 5.505 5.176 3.344 1.00 0.00 O ATOM 91 CB CYS A 9 7.880 3.608 1.575 1.00 0.00 C ATOM 92 SG CYS A 9 7.708 1.807 1.790 1.00 0.00 S ATOM 0 H CYS A 9 7.759 5.948 0.757 1.00 0.00 H new ATOM 0 HA CYS A 9 6.033 3.881 0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.536 3.801 0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.368 4.024 2.457 1.00 0.00 H new ATOM 97 N ILE A 10 5.124 3.025 2.803 1.00 0.00 N ATOM 98 CA ILE A 10 4.265 2.774 3.954 1.00 0.00 C ATOM 99 C ILE A 10 5.000 3.057 5.260 1.00 0.00 C ATOM 100 O ILE A 10 4.379 3.246 6.306 1.00 0.00 O ATOM 101 CB ILE A 10 3.754 1.322 3.970 1.00 0.00 C ATOM 102 CG1 ILE A 10 4.898 0.352 3.665 1.00 0.00 C ATOM 103 CG2 ILE A 10 2.624 1.147 2.967 1.00 0.00 C ATOM 104 CD1 ILE A 10 4.580 -1.086 4.010 1.00 0.00 C ATOM 0 H ILE A 10 5.255 2.220 2.191 1.00 0.00 H new ATOM 0 HA ILE A 10 3.413 3.449 3.865 1.00 0.00 H new ATOM 0 HB ILE A 10 3.369 1.099 4.965 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.145 0.417 2.605 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.784 0.662 4.219 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.273 0.115 2.990 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.802 1.815 3.224 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.985 1.385 1.967 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.436 -1.716 3.767 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.362 -1.165 5.075 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.713 -1.415 3.437 1.00 0.00 H new ATOM 116 N CYS A 11 6.327 3.086 5.192 1.00 0.00 N ATOM 117 CA CYS A 11 7.148 3.348 6.368 1.00 0.00 C ATOM 118 C CYS A 11 7.388 4.844 6.542 1.00 0.00 C ATOM 119 O CYS A 11 8.238 5.259 7.328 1.00 0.00 O ATOM 120 CB CYS A 11 8.486 2.615 6.254 1.00 0.00 C ATOM 121 SG CYS A 11 9.437 3.031 4.757 1.00 0.00 S ATOM 0 H CYS A 11 6.857 2.931 4.334 1.00 0.00 H new ATOM 0 HA CYS A 11 6.613 2.980 7.244 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.090 2.846 7.131 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.302 1.541 6.268 1.00 0.00 H new ATOM 126 N ASN A 12 6.633 5.649 5.802 1.00 0.00 N ATOM 127 CA ASN A 12 6.763 7.100 5.874 1.00 0.00 C ATOM 128 C ASN A 12 8.224 7.522 5.744 1.00 0.00 C ATOM 129 O ASN A 12 8.730 8.296 6.555 1.00 0.00 O ATOM 130 CB ASN A 12 6.186 7.620 7.191 1.00 0.00 C ATOM 131 CG ASN A 12 4.692 7.384 7.302 1.00 0.00 C ATOM 132 OD1 ASN A 12 3.888 8.217 6.884 1.00 0.00 O ATOM 133 ND2 ASN A 12 4.314 6.242 7.866 1.00 0.00 N ATOM 0 H ASN A 12 5.925 5.321 5.145 1.00 0.00 H new ATOM 0 HA ASN A 12 6.203 7.532 5.044 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.691 7.131 8.024 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.390 8.687 7.277 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.322 6.027 7.967 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.016 5.581 8.198 1.00 0.00 H new ATOM 140 N GLN A 13 8.894 7.007 4.718 1.00 0.00 N ATOM 141 CA GLN A 13 10.296 7.330 4.482 1.00 0.00 C ATOM 142 C GLN A 13 10.500 7.873 3.072 1.00 0.00 C ATOM 143 O GLN A 13 9.679 7.646 2.183 1.00 0.00 O ATOM 144 CB GLN A 13 11.170 6.093 4.696 1.00 0.00 C ATOM 145 CG GLN A 13 11.210 5.619 6.140 1.00 0.00 C ATOM 146 CD GLN A 13 12.338 6.251 6.930 1.00 0.00 C ATOM 147 OE1 GLN A 13 13.411 5.665 7.081 1.00 0.00 O ATOM 148 NE2 GLN A 13 12.103 7.454 7.441 1.00 0.00 N ATOM 0 H GLN A 13 8.489 6.365 4.037 1.00 0.00 H new ATOM 0 HA GLN A 13 10.589 8.101 5.195 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.800 5.284 4.067 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.185 6.314 4.367 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.260 5.851 6.621 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.321 4.535 6.160 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.200 7.904 7.292 1.00 0.00 H new ATOM 0 HE22 GLN A 13 12.826 7.928 7.983 1.00 0.00 H new ATOM 157 N VAL A 14 11.600 8.593 2.873 1.00 0.00 N ATOM 158 CA VAL A 14 11.912 9.168 1.570 1.00 0.00 C ATOM 159 C VAL A 14 11.950 8.094 0.490 1.00 0.00 C ATOM 160 O VAL A 14 12.176 6.918 0.776 1.00 0.00 O ATOM 161 CB VAL A 14 13.264 9.906 1.592 1.00 0.00 C ATOM 162 CG1 VAL A 14 13.167 11.175 2.426 1.00 0.00 C ATOM 163 CG2 VAL A 14 14.360 8.994 2.121 1.00 0.00 C ATOM 0 H VAL A 14 12.290 8.792 3.598 1.00 0.00 H new ATOM 0 HA VAL A 14 11.120 9.881 1.341 1.00 0.00 H new ATOM 0 HB VAL A 14 13.520 10.189 0.571 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.132 11.683 2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.412 11.834 1.999 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.888 10.918 3.448 1.00 0.00 H new ATOM 0 HG21 VAL A 14 15.308 9.532 2.130 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.113 8.678 3.134 1.00 0.00 H new ATOM 0 HG23 VAL A 14 14.446 8.118 1.479 1.00 0.00 H new ATOM 173 N SER A 15 11.726 8.505 -0.754 1.00 0.00 N ATOM 174 CA SER A 15 11.731 7.577 -1.879 1.00 0.00 C ATOM 175 C SER A 15 13.154 7.322 -2.367 1.00 0.00 C ATOM 176 O SER A 15 13.673 8.052 -3.212 1.00 0.00 O ATOM 177 CB SER A 15 10.878 8.125 -3.024 1.00 0.00 C ATOM 178 OG SER A 15 11.441 9.312 -3.556 1.00 0.00 O ATOM 0 H SER A 15 11.539 9.475 -1.008 1.00 0.00 H new ATOM 0 HA SER A 15 11.307 6.632 -1.540 1.00 0.00 H new ATOM 0 HB2 SER A 15 10.793 7.375 -3.810 1.00 0.00 H new ATOM 0 HB3 SER A 15 9.868 8.326 -2.666 1.00 0.00 H new ATOM 0 HG SER A 15 12.417 9.229 -3.579 1.00 0.00 H new ATOM 184 N TYR A 16 13.780 6.281 -1.828 1.00 0.00 N ATOM 185 CA TYR A 16 15.144 5.930 -2.205 1.00 0.00 C ATOM 186 C TYR A 16 15.247 4.450 -2.560 1.00 0.00 C ATOM 187 O TYR A 16 14.280 3.700 -2.433 1.00 0.00 O ATOM 188 CB TYR A 16 16.112 6.262 -1.068 1.00 0.00 C ATOM 189 CG TYR A 16 15.963 5.360 0.136 1.00 0.00 C ATOM 190 CD1 TYR A 16 14.982 5.598 1.090 1.00 0.00 C ATOM 191 CD2 TYR A 16 16.805 4.269 0.319 1.00 0.00 C ATOM 192 CE1 TYR A 16 14.844 4.776 2.193 1.00 0.00 C ATOM 193 CE2 TYR A 16 16.673 3.442 1.417 1.00 0.00 C ATOM 194 CZ TYR A 16 15.691 3.699 2.351 1.00 0.00 C ATOM 195 OH TYR A 16 15.556 2.878 3.447 1.00 0.00 O ATOM 0 H TYR A 16 13.364 5.666 -1.129 1.00 0.00 H new ATOM 0 HA TYR A 16 15.413 6.516 -3.084 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.134 6.192 -1.440 1.00 0.00 H new ATOM 0 HB3 TYR A 16 15.956 7.296 -0.759 1.00 0.00 H new ATOM 0 HD1 TYR A 16 14.316 6.439 0.968 1.00 0.00 H new ATOM 0 HD2 TYR A 16 17.575 4.065 -0.410 1.00 0.00 H new ATOM 0 HE1 TYR A 16 14.077 4.976 2.927 1.00 0.00 H new ATOM 0 HE2 TYR A 16 17.335 2.598 1.544 1.00 0.00 H new ATOM 0 HH TYR A 16 16.229 2.167 3.408 1.00 0.00 H new ATOM 205 N GLY A 17 16.429 4.036 -3.005 1.00 0.00 N ATOM 206 CA GLY A 17 16.639 2.647 -3.371 1.00 0.00 C ATOM 207 C GLY A 17 15.659 2.170 -4.424 1.00 0.00 C ATOM 208 O GLY A 17 15.005 2.978 -5.083 1.00 0.00 O ATOM 0 H GLY A 17 17.245 4.637 -3.119 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.656 2.522 -3.743 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.545 2.022 -2.483 1.00 0.00 H new ATOM 212 N GLU A 18 15.557 0.855 -4.584 1.00 0.00 N ATOM 213 CA GLU A 18 14.651 0.273 -5.566 1.00 0.00 C ATOM 214 C GLU A 18 13.208 0.319 -5.070 1.00 0.00 C ATOM 215 O GLU A 18 12.840 -0.390 -4.134 1.00 0.00 O ATOM 216 CB GLU A 18 15.051 -1.173 -5.870 1.00 0.00 C ATOM 217 CG GLU A 18 16.029 -1.304 -7.025 1.00 0.00 C ATOM 218 CD GLU A 18 15.335 -1.485 -8.360 1.00 0.00 C ATOM 219 OE1 GLU A 18 14.556 -0.590 -8.749 1.00 0.00 O ATOM 220 OE2 GLU A 18 15.569 -2.521 -9.016 1.00 0.00 O ATOM 0 H GLU A 18 16.091 0.172 -4.046 1.00 0.00 H new ATOM 0 HA GLU A 18 14.722 0.862 -6.481 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.495 -1.614 -4.977 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.154 -1.749 -6.097 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.659 -0.415 -7.065 1.00 0.00 H new ATOM 0 HG3 GLU A 18 16.687 -2.154 -6.844 1.00 0.00 H new ATOM 227 N MET A 19 12.397 1.159 -5.705 1.00 0.00 N ATOM 228 CA MET A 19 10.995 1.297 -5.329 1.00 0.00 C ATOM 229 C MET A 19 10.081 0.805 -6.447 1.00 0.00 C ATOM 230 O MET A 19 10.337 1.051 -7.625 1.00 0.00 O ATOM 231 CB MET A 19 10.675 2.756 -4.999 1.00 0.00 C ATOM 232 CG MET A 19 11.457 3.296 -3.812 1.00 0.00 C ATOM 233 SD MET A 19 10.545 4.550 -2.892 1.00 0.00 S ATOM 234 CE MET A 19 9.170 3.584 -2.273 1.00 0.00 C ATOM 0 H MET A 19 12.686 1.754 -6.482 1.00 0.00 H new ATOM 0 HA MET A 19 10.820 0.685 -4.444 1.00 0.00 H new ATOM 0 HB2 MET A 19 10.885 3.372 -5.873 1.00 0.00 H new ATOM 0 HB3 MET A 19 9.609 2.848 -4.793 1.00 0.00 H new ATOM 0 HG2 MET A 19 11.710 2.473 -3.144 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.397 3.721 -4.164 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.710 4.103 -1.432 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.433 3.451 -3.065 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.529 2.609 -1.944 1.00 0.00 H new ATOM 244 N VAL A 20 9.014 0.108 -6.069 1.00 0.00 N ATOM 245 CA VAL A 20 8.061 -0.418 -7.039 1.00 0.00 C ATOM 246 C VAL A 20 6.809 0.449 -7.107 1.00 0.00 C ATOM 247 O VAL A 20 6.000 0.462 -6.180 1.00 0.00 O ATOM 248 CB VAL A 20 7.654 -1.864 -6.699 1.00 0.00 C ATOM 249 CG1 VAL A 20 6.988 -1.923 -5.332 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.735 -2.426 -7.773 1.00 0.00 C ATOM 0 H VAL A 20 8.788 -0.105 -5.098 1.00 0.00 H new ATOM 0 HA VAL A 20 8.559 -0.407 -8.009 1.00 0.00 H new ATOM 0 HB VAL A 20 8.554 -2.478 -6.666 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.707 -2.952 -5.108 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.683 -1.563 -4.573 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.096 -1.296 -5.334 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.458 -3.448 -7.516 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.837 -1.812 -7.841 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.251 -2.420 -8.733 1.00 0.00 H new ATOM 260 N GLY A 21 6.656 1.173 -8.211 1.00 0.00 N ATOM 261 CA GLY A 21 5.500 2.033 -8.380 1.00 0.00 C ATOM 262 C GLY A 21 4.201 1.254 -8.444 1.00 0.00 C ATOM 263 O GLY A 21 4.052 0.347 -9.264 1.00 0.00 O ATOM 0 H GLY A 21 7.312 1.179 -8.992 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.454 2.742 -7.553 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.616 2.616 -9.294 1.00 0.00 H new ATOM 267 N CYS A 22 3.259 1.604 -7.575 1.00 0.00 N ATOM 268 CA CYS A 22 1.967 0.930 -7.535 1.00 0.00 C ATOM 269 C CYS A 22 1.220 1.104 -8.854 1.00 0.00 C ATOM 270 O CYS A 22 1.015 2.225 -9.320 1.00 0.00 O ATOM 271 CB CYS A 22 1.121 1.473 -6.382 1.00 0.00 C ATOM 272 SG CYS A 22 -0.411 0.536 -6.077 1.00 0.00 S ATOM 0 H CYS A 22 3.366 2.351 -6.889 1.00 0.00 H new ATOM 0 HA CYS A 22 2.146 -0.134 -7.377 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.722 1.472 -5.473 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.863 2.511 -6.592 1.00 0.00 H new ATOM 277 N ASP A 23 0.817 -0.012 -9.451 1.00 0.00 N ATOM 278 CA ASP A 23 0.092 0.016 -10.716 1.00 0.00 C ATOM 279 C ASP A 23 -1.075 0.996 -10.651 1.00 0.00 C ATOM 280 O ASP A 23 -1.347 1.717 -11.610 1.00 0.00 O ATOM 281 CB ASP A 23 -0.418 -1.382 -11.067 1.00 0.00 C ATOM 282 CG ASP A 23 -1.193 -1.405 -12.370 1.00 0.00 C ATOM 283 OD1 ASP A 23 -1.627 -0.325 -12.822 1.00 0.00 O ATOM 284 OD2 ASP A 23 -1.365 -2.504 -12.938 1.00 0.00 O ATOM 0 H ASP A 23 0.980 -0.948 -9.079 1.00 0.00 H new ATOM 0 HA ASP A 23 0.779 0.349 -11.494 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.427 -2.067 -11.138 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.056 -1.746 -10.262 1.00 0.00 H new ATOM 289 N ASN A 24 -1.763 1.015 -9.514 1.00 0.00 N ATOM 290 CA ASN A 24 -2.903 1.905 -9.325 1.00 0.00 C ATOM 291 C ASN A 24 -2.443 3.350 -9.160 1.00 0.00 C ATOM 292 O ASN A 24 -1.993 3.750 -8.087 1.00 0.00 O ATOM 293 CB ASN A 24 -3.716 1.474 -8.103 1.00 0.00 C ATOM 294 CG ASN A 24 -5.065 2.164 -8.033 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.670 2.473 -9.060 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.542 2.409 -6.818 1.00 0.00 N ATOM 0 H ASN A 24 -1.551 0.424 -8.710 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.533 1.842 -10.212 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.864 0.394 -8.131 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.151 1.695 -7.198 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.445 2.871 -6.708 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.006 2.135 -5.995 1.00 0.00 H new ATOM 303 N GLN A 25 -2.560 4.129 -10.231 1.00 0.00 N ATOM 304 CA GLN A 25 -2.156 5.530 -10.205 1.00 0.00 C ATOM 305 C GLN A 25 -2.924 6.298 -9.134 1.00 0.00 C ATOM 306 O GLN A 25 -2.508 7.376 -8.710 1.00 0.00 O ATOM 307 CB GLN A 25 -2.383 6.174 -11.573 1.00 0.00 C ATOM 308 CG GLN A 25 -1.467 5.634 -12.660 1.00 0.00 C ATOM 309 CD GLN A 25 -0.015 6.007 -12.437 1.00 0.00 C ATOM 310 OE1 GLN A 25 0.391 7.143 -12.685 1.00 0.00 O ATOM 311 NE2 GLN A 25 0.777 5.050 -11.967 1.00 0.00 N ATOM 0 H GLN A 25 -2.931 3.814 -11.127 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.094 5.571 -9.964 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.419 6.017 -11.872 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.236 7.251 -11.487 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.557 4.548 -12.700 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.792 6.017 -13.627 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.398 4.123 -11.775 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.764 5.242 -11.798 1.00 0.00 H new ATOM 320 N ASP A 26 -4.047 5.736 -8.701 1.00 0.00 N ATOM 321 CA ASP A 26 -4.874 6.367 -7.679 1.00 0.00 C ATOM 322 C ASP A 26 -4.220 6.256 -6.306 1.00 0.00 C ATOM 323 O ASP A 26 -4.679 6.860 -5.336 1.00 0.00 O ATOM 324 CB ASP A 26 -6.263 5.728 -7.649 1.00 0.00 C ATOM 325 CG ASP A 26 -7.301 6.628 -7.010 1.00 0.00 C ATOM 326 OD1 ASP A 26 -7.032 7.156 -5.911 1.00 0.00 O ATOM 327 OD2 ASP A 26 -8.384 6.804 -7.607 1.00 0.00 O ATOM 0 H ASP A 26 -4.406 4.844 -9.042 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.974 7.423 -7.930 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.571 5.488 -8.667 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.215 4.787 -7.101 1.00 0.00 H new ATOM 332 N CYS A 27 -3.145 5.478 -6.229 1.00 0.00 N ATOM 333 CA CYS A 27 -2.427 5.286 -4.975 1.00 0.00 C ATOM 334 C CYS A 27 -1.842 6.603 -4.475 1.00 0.00 C ATOM 335 O CYS A 27 -1.240 7.369 -5.228 1.00 0.00 O ATOM 336 CB CYS A 27 -1.311 4.255 -5.155 1.00 0.00 C ATOM 337 SG CYS A 27 -0.839 3.395 -3.620 1.00 0.00 S ATOM 0 H CYS A 27 -2.752 4.970 -7.021 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.136 4.919 -4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.629 3.516 -5.890 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.433 4.754 -5.564 1.00 0.00 H new ATOM 342 N PRO A 28 -2.021 6.874 -3.174 1.00 0.00 N ATOM 343 CA PRO A 28 -1.518 8.098 -2.544 1.00 0.00 C ATOM 344 C PRO A 28 0.003 8.113 -2.438 1.00 0.00 C ATOM 345 O PRO A 28 0.611 9.165 -2.238 1.00 0.00 O ATOM 346 CB PRO A 28 -2.151 8.066 -1.151 1.00 0.00 C ATOM 347 CG PRO A 28 -2.407 6.623 -0.884 1.00 0.00 C ATOM 348 CD PRO A 28 -2.729 6.007 -2.218 1.00 0.00 C ATOM 0 HA PRO A 28 -1.771 8.987 -3.122 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.484 8.495 -0.403 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.075 8.644 -1.123 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.535 6.148 -0.435 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.234 6.496 -0.185 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.382 4.975 -2.278 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.803 5.994 -2.406 1.00 0.00 H new ATOM 356 N ILE A 29 0.612 6.939 -2.572 1.00 0.00 N ATOM 357 CA ILE A 29 2.062 6.818 -2.493 1.00 0.00 C ATOM 358 C ILE A 29 2.666 6.532 -3.864 1.00 0.00 C ATOM 359 O ILE A 29 3.577 7.230 -4.309 1.00 0.00 O ATOM 360 CB ILE A 29 2.482 5.702 -1.517 1.00 0.00 C ATOM 361 CG1 ILE A 29 1.740 5.853 -0.187 1.00 0.00 C ATOM 362 CG2 ILE A 29 3.987 5.729 -1.297 1.00 0.00 C ATOM 363 CD1 ILE A 29 1.978 4.707 0.770 1.00 0.00 C ATOM 0 H ILE A 29 0.123 6.059 -2.736 1.00 0.00 H new ATOM 0 HA ILE A 29 2.438 7.773 -2.125 1.00 0.00 H new ATOM 0 HB ILE A 29 2.216 4.739 -1.953 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.049 6.784 0.289 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.671 5.936 -0.384 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.268 4.935 -0.605 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.497 5.578 -2.249 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.276 6.693 -0.879 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.422 4.881 1.691 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.642 3.776 0.313 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.042 4.637 0.996 1.00 0.00 H new ATOM 375 N GLU A 30 2.151 5.503 -4.528 1.00 0.00 N ATOM 376 CA GLU A 30 2.639 5.126 -5.850 1.00 0.00 C ATOM 377 C GLU A 30 4.113 4.733 -5.794 1.00 0.00 C ATOM 378 O GLU A 30 4.828 4.824 -6.791 1.00 0.00 O ATOM 379 CB GLU A 30 2.444 6.278 -6.838 1.00 0.00 C ATOM 380 CG GLU A 30 1.007 6.763 -6.932 1.00 0.00 C ATOM 381 CD GLU A 30 0.753 7.597 -8.173 1.00 0.00 C ATOM 382 OE1 GLU A 30 1.238 7.209 -9.257 1.00 0.00 O ATOM 383 OE2 GLU A 30 0.070 8.636 -8.060 1.00 0.00 O ATOM 0 H GLU A 30 1.397 4.915 -4.173 1.00 0.00 H new ATOM 0 HA GLU A 30 2.064 4.265 -6.190 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.081 7.111 -6.542 1.00 0.00 H new ATOM 0 HB3 GLU A 30 2.776 5.958 -7.826 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.337 5.903 -6.933 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.768 7.353 -6.047 1.00 0.00 H new ATOM 390 N TRP A 31 4.558 4.296 -4.621 1.00 0.00 N ATOM 391 CA TRP A 31 5.946 3.890 -4.434 1.00 0.00 C ATOM 392 C TRP A 31 6.113 3.101 -3.140 1.00 0.00 C ATOM 393 O TRP A 31 5.652 3.525 -2.080 1.00 0.00 O ATOM 394 CB TRP A 31 6.860 5.116 -4.420 1.00 0.00 C ATOM 395 CG TRP A 31 6.901 5.842 -5.730 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.163 6.935 -6.085 1.00 0.00 C ATOM 397 CD2 TRP A 31 7.721 5.525 -6.860 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.474 7.317 -7.368 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.428 6.469 -7.865 1.00 0.00 C ATOM 400 CE3 TRP A 31 8.675 4.538 -7.121 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.056 6.451 -9.108 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.297 4.522 -8.355 1.00 0.00 C ATOM 403 CH2 TRP A 31 8.986 5.473 -9.336 1.00 0.00 C ATOM 0 H TRP A 31 3.978 4.214 -3.786 1.00 0.00 H new ATOM 0 HA TRP A 31 6.226 3.247 -5.268 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.523 5.802 -3.643 1.00 0.00 H new ATOM 0 HB3 TRP A 31 7.870 4.804 -4.154 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.441 7.427 -5.450 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.061 8.104 -7.869 1.00 0.00 H new ATOM 0 HE3 TRP A 31 8.922 3.801 -6.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.818 7.183 -9.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.036 3.763 -8.567 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.490 5.434 -10.290 1.00 0.00 H new ATOM 414 N PHE A 32 6.773 1.952 -3.233 1.00 0.00 N ATOM 415 CA PHE A 32 7.000 1.103 -2.069 1.00 0.00 C ATOM 416 C PHE A 32 8.348 0.396 -2.166 1.00 0.00 C ATOM 417 O PHE A 32 8.750 -0.054 -3.240 1.00 0.00 O ATOM 418 CB PHE A 32 5.878 0.072 -1.938 1.00 0.00 C ATOM 419 CG PHE A 32 4.512 0.684 -1.810 1.00 0.00 C ATOM 420 CD1 PHE A 32 3.873 1.222 -2.916 1.00 0.00 C ATOM 421 CD2 PHE A 32 3.868 0.723 -0.584 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.616 1.786 -2.802 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.611 1.286 -0.464 1.00 0.00 C ATOM 424 CZ PHE A 32 1.985 1.819 -1.574 1.00 0.00 C ATOM 0 H PHE A 32 7.161 1.587 -4.103 1.00 0.00 H new ATOM 0 HA PHE A 32 7.006 1.737 -1.183 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.894 -0.583 -2.809 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.070 -0.553 -1.066 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.363 1.200 -3.878 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.353 0.309 0.288 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.128 2.200 -3.672 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.119 1.309 0.497 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.004 2.261 -1.482 1.00 0.00 H new ATOM 434 N HIS A 33 9.042 0.300 -1.037 1.00 0.00 N ATOM 435 CA HIS A 33 10.346 -0.353 -0.993 1.00 0.00 C ATOM 436 C HIS A 33 10.207 -1.857 -1.211 1.00 0.00 C ATOM 437 O HIS A 33 9.225 -2.467 -0.789 1.00 0.00 O ATOM 438 CB HIS A 33 11.032 -0.080 0.345 1.00 0.00 C ATOM 439 CG HIS A 33 11.147 1.376 0.674 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.200 1.855 1.966 1.00 0.00 N ATOM 441 CD2 HIS A 33 11.222 2.462 -0.131 1.00 0.00 C ATOM 442 CE1 HIS A 33 11.300 3.172 1.942 1.00 0.00 C ATOM 443 NE2 HIS A 33 11.316 3.565 0.681 1.00 0.00 N ATOM 0 H HIS A 33 8.723 0.666 -0.140 1.00 0.00 H new ATOM 0 HA HIS A 33 10.958 0.058 -1.796 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.476 -0.580 1.138 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.029 -0.520 0.329 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.210 2.461 -1.211 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.359 3.817 2.806 1.00 0.00 H new ATOM 0 HE2 HIS A 33 11.387 4.531 0.362 1.00 0.00 H new ATOM 451 N TYR A 34 11.197 -2.447 -1.872 1.00 0.00 N ATOM 452 CA TYR A 34 11.184 -3.879 -2.148 1.00 0.00 C ATOM 453 C TYR A 34 11.236 -4.684 -0.853 1.00 0.00 C ATOM 454 O TYR A 34 10.637 -5.754 -0.749 1.00 0.00 O ATOM 455 CB TYR A 34 12.364 -4.258 -3.045 1.00 0.00 C ATOM 456 CG TYR A 34 12.128 -3.966 -4.510 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.597 -2.750 -4.920 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.438 -4.907 -5.484 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.380 -2.480 -6.257 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.226 -4.646 -6.823 1.00 0.00 C ATOM 461 CZ TYR A 34 11.696 -3.431 -7.205 1.00 0.00 C ATOM 462 OH TYR A 34 11.483 -3.165 -8.538 1.00 0.00 O ATOM 0 H TYR A 34 12.018 -1.956 -2.226 1.00 0.00 H new ATOM 0 HA TYR A 34 10.253 -4.115 -2.664 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.250 -3.717 -2.713 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.575 -5.321 -2.924 1.00 0.00 H new ATOM 0 HD1 TYR A 34 11.349 -2.003 -4.181 1.00 0.00 H new ATOM 0 HD2 TYR A 34 12.852 -5.860 -5.188 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.965 -1.530 -6.559 1.00 0.00 H new ATOM 0 HE2 TYR A 34 12.474 -5.389 -7.567 1.00 0.00 H new ATOM 0 HH TYR A 34 11.759 -3.938 -9.074 1.00 0.00 H new ATOM 472 N GLY A 35 11.958 -4.160 0.134 1.00 0.00 N ATOM 473 CA GLY A 35 12.076 -4.842 1.409 1.00 0.00 C ATOM 474 C GLY A 35 10.843 -4.669 2.275 1.00 0.00 C ATOM 475 O GLY A 35 10.541 -5.518 3.114 1.00 0.00 O ATOM 0 H GLY A 35 12.463 -3.276 0.073 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.248 -5.904 1.235 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.947 -4.461 1.942 1.00 0.00 H new ATOM 479 N CYS A 36 10.131 -3.566 2.073 1.00 0.00 N ATOM 480 CA CYS A 36 8.926 -3.282 2.843 1.00 0.00 C ATOM 481 C CYS A 36 7.758 -4.139 2.362 1.00 0.00 C ATOM 482 O CYS A 36 6.953 -4.616 3.162 1.00 0.00 O ATOM 483 CB CYS A 36 8.563 -1.799 2.734 1.00 0.00 C ATOM 484 SG CYS A 36 9.453 -0.728 3.908 1.00 0.00 S ATOM 0 H CYS A 36 10.368 -2.854 1.382 1.00 0.00 H new ATOM 0 HA CYS A 36 9.127 -3.525 3.887 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.770 -1.459 1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.491 -1.685 2.896 1.00 0.00 H new ATOM 489 N VAL A 37 7.674 -4.332 1.050 1.00 0.00 N ATOM 490 CA VAL A 37 6.607 -5.133 0.461 1.00 0.00 C ATOM 491 C VAL A 37 7.025 -6.593 0.331 1.00 0.00 C ATOM 492 O VAL A 37 6.184 -7.491 0.314 1.00 0.00 O ATOM 493 CB VAL A 37 6.205 -4.599 -0.926 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.746 -3.152 -0.829 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.361 -4.736 -1.905 1.00 0.00 C ATOM 0 H VAL A 37 8.332 -3.945 0.374 1.00 0.00 H new ATOM 0 HA VAL A 37 5.750 -5.062 1.131 1.00 0.00 H new ATOM 0 HB VAL A 37 5.372 -5.195 -1.298 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.466 -2.792 -1.819 1.00 0.00 H new ATOM 0 HG12 VAL A 37 4.886 -3.087 -0.163 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.557 -2.539 -0.436 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.059 -4.354 -2.880 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.216 -4.166 -1.541 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.638 -5.786 -1.997 1.00 0.00 H new ATOM 505 N GLY A 38 8.331 -6.824 0.238 1.00 0.00 N ATOM 506 CA GLY A 38 8.838 -8.177 0.110 1.00 0.00 C ATOM 507 C GLY A 38 9.015 -8.596 -1.336 1.00 0.00 C ATOM 508 O GLY A 38 8.242 -9.402 -1.856 1.00 0.00 O ATOM 0 H GLY A 38 9.047 -6.098 0.249 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.795 -8.254 0.627 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.153 -8.866 0.604 1.00 0.00 H new ATOM 512 N LEU A 39 10.034 -8.047 -1.988 1.00 0.00 N ATOM 513 CA LEU A 39 10.310 -8.367 -3.384 1.00 0.00 C ATOM 514 C LEU A 39 11.810 -8.489 -3.629 1.00 0.00 C ATOM 515 O LEU A 39 12.550 -7.510 -3.527 1.00 0.00 O ATOM 516 CB LEU A 39 9.718 -7.294 -4.300 1.00 0.00 C ATOM 517 CG LEU A 39 8.208 -7.366 -4.530 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.724 -6.138 -5.284 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.844 -8.636 -5.286 1.00 0.00 C ATOM 0 H LEU A 39 10.683 -7.378 -1.572 1.00 0.00 H new ATOM 0 HA LEU A 39 9.845 -9.327 -3.610 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.955 -6.316 -3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.216 -7.356 -5.268 1.00 0.00 H new ATOM 0 HG LEU A 39 7.713 -7.390 -3.559 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.647 -6.207 -5.439 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.951 -5.243 -4.705 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.226 -6.083 -6.250 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.766 -8.671 -5.441 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.350 -8.642 -6.252 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.156 -9.506 -4.708 1.00 0.00 H new ATOM 531 N THR A 40 12.255 -9.699 -3.955 1.00 0.00 N ATOM 532 CA THR A 40 13.667 -9.950 -4.216 1.00 0.00 C ATOM 533 C THR A 40 14.078 -9.412 -5.581 1.00 0.00 C ATOM 534 O THR A 40 15.264 -9.242 -5.860 1.00 0.00 O ATOM 535 CB THR A 40 13.991 -11.454 -4.150 1.00 0.00 C ATOM 536 OG1 THR A 40 13.243 -12.161 -5.145 1.00 0.00 O ATOM 537 CG2 THR A 40 13.672 -12.017 -2.773 1.00 0.00 C ATOM 0 H THR A 40 11.657 -10.521 -4.045 1.00 0.00 H new ATOM 0 HA THR A 40 14.229 -9.430 -3.440 1.00 0.00 H new ATOM 0 HB THR A 40 15.057 -11.582 -4.339 1.00 0.00 H new ATOM 0 HG1 THR A 40 13.456 -13.116 -5.097 1.00 0.00 H new ATOM 0 HG21 THR A 40 13.909 -13.081 -2.751 1.00 0.00 H new ATOM 0 HG22 THR A 40 14.266 -11.497 -2.021 1.00 0.00 H new ATOM 0 HG23 THR A 40 12.612 -11.877 -2.559 1.00 0.00 H new ATOM 545 N GLU A 41 13.089 -9.146 -6.430 1.00 0.00 N ATOM 546 CA GLU A 41 13.350 -8.627 -7.767 1.00 0.00 C ATOM 547 C GLU A 41 12.093 -8.001 -8.363 1.00 0.00 C ATOM 548 O GLU A 41 11.053 -7.929 -7.709 1.00 0.00 O ATOM 549 CB GLU A 41 13.859 -9.743 -8.681 1.00 0.00 C ATOM 550 CG GLU A 41 12.754 -10.622 -9.243 1.00 0.00 C ATOM 551 CD GLU A 41 13.225 -12.032 -9.542 1.00 0.00 C ATOM 552 OE1 GLU A 41 13.803 -12.247 -10.627 1.00 0.00 O ATOM 553 OE2 GLU A 41 13.014 -12.920 -8.690 1.00 0.00 O ATOM 0 H GLU A 41 12.101 -9.281 -6.215 1.00 0.00 H new ATOM 0 HA GLU A 41 14.116 -7.856 -7.686 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.414 -9.299 -9.507 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.559 -10.366 -8.124 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.929 -10.662 -8.531 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.366 -10.171 -10.156 1.00 0.00 H new ATOM 560 N ALA A 42 12.197 -7.548 -9.608 1.00 0.00 N ATOM 561 CA ALA A 42 11.069 -6.930 -10.293 1.00 0.00 C ATOM 562 C ALA A 42 9.995 -7.961 -10.623 1.00 0.00 C ATOM 563 O ALA A 42 10.260 -8.996 -11.235 1.00 0.00 O ATOM 564 CB ALA A 42 11.539 -6.231 -11.560 1.00 0.00 C ATOM 0 H ALA A 42 13.051 -7.598 -10.163 1.00 0.00 H new ATOM 0 HA ALA A 42 10.631 -6.189 -9.624 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.686 -5.774 -12.061 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.264 -5.459 -11.302 1.00 0.00 H new ATOM 0 HB3 ALA A 42 12.004 -6.958 -12.226 1.00 0.00 H new ATOM 570 N PRO A 43 8.751 -7.674 -10.210 1.00 0.00 N ATOM 571 CA PRO A 43 7.612 -8.565 -10.451 1.00 0.00 C ATOM 572 C PRO A 43 7.216 -8.614 -11.922 1.00 0.00 C ATOM 573 O PRO A 43 6.503 -7.740 -12.414 1.00 0.00 O ATOM 574 CB PRO A 43 6.491 -7.940 -9.616 1.00 0.00 C ATOM 575 CG PRO A 43 6.859 -6.501 -9.504 1.00 0.00 C ATOM 576 CD PRO A 43 8.362 -6.459 -9.475 1.00 0.00 C ATOM 0 HA PRO A 43 7.838 -9.597 -10.183 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.522 -8.064 -10.099 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.421 -8.408 -8.634 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.469 -5.932 -10.348 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.439 -6.060 -8.600 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.748 -5.559 -9.953 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.745 -6.467 -8.454 1.00 0.00 H new ATOM 584 N LYS A 44 7.683 -9.643 -12.621 1.00 0.00 N ATOM 585 CA LYS A 44 7.377 -9.809 -14.037 1.00 0.00 C ATOM 586 C LYS A 44 5.954 -9.353 -14.343 1.00 0.00 C ATOM 587 O LYS A 44 5.735 -8.512 -15.214 1.00 0.00 O ATOM 588 CB LYS A 44 7.555 -11.272 -14.451 1.00 0.00 C ATOM 589 CG LYS A 44 8.968 -11.612 -14.890 1.00 0.00 C ATOM 590 CD LYS A 44 8.983 -12.764 -15.881 1.00 0.00 C ATOM 591 CE LYS A 44 8.898 -12.266 -17.316 1.00 0.00 C ATOM 592 NZ LYS A 44 7.496 -11.955 -17.713 1.00 0.00 N ATOM 0 H LYS A 44 8.275 -10.375 -12.229 1.00 0.00 H new ATOM 0 HA LYS A 44 8.069 -9.190 -14.607 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.279 -11.914 -13.614 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.866 -11.497 -15.266 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.430 -10.735 -15.343 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.568 -11.873 -14.018 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.895 -13.346 -15.750 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.146 -13.432 -15.676 1.00 0.00 H new ATOM 0 HE2 LYS A 44 9.514 -11.373 -17.428 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.307 -13.021 -17.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 7.426 -11.933 -18.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.859 -12.686 -17.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.224 -11.028 -17.328 1.00 0.00 H new ATOM 606 N GLY A 45 4.989 -9.913 -13.619 1.00 0.00 N ATOM 607 CA GLY A 45 3.599 -9.550 -13.828 1.00 0.00 C ATOM 608 C GLY A 45 3.251 -8.210 -13.210 1.00 0.00 C ATOM 609 O GLY A 45 4.120 -7.355 -13.031 1.00 0.00 O ATOM 0 H GLY A 45 5.145 -10.611 -12.892 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.392 -9.518 -14.898 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.957 -10.321 -13.402 1.00 0.00 H new ATOM 613 N LYS A 46 1.977 -8.024 -12.884 1.00 0.00 N ATOM 614 CA LYS A 46 1.514 -6.778 -12.284 1.00 0.00 C ATOM 615 C LYS A 46 1.563 -6.858 -10.761 1.00 0.00 C ATOM 616 O LYS A 46 1.119 -7.840 -10.167 1.00 0.00 O ATOM 617 CB LYS A 46 0.089 -6.465 -12.743 1.00 0.00 C ATOM 618 CG LYS A 46 -0.023 -6.185 -14.232 1.00 0.00 C ATOM 619 CD LYS A 46 0.342 -4.747 -14.558 1.00 0.00 C ATOM 620 CE LYS A 46 0.343 -4.499 -16.058 1.00 0.00 C ATOM 621 NZ LYS A 46 -1.038 -4.392 -16.604 1.00 0.00 N ATOM 0 H LYS A 46 1.246 -8.721 -13.025 1.00 0.00 H new ATOM 0 HA LYS A 46 2.178 -5.977 -12.611 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.558 -7.305 -12.490 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.280 -5.601 -12.191 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.633 -6.861 -14.781 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.041 -6.388 -14.566 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.367 -4.073 -14.077 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.327 -4.519 -14.150 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.891 -3.582 -16.274 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.870 -5.311 -16.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.994 -4.223 -17.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.553 -5.277 -16.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.533 -3.601 -16.144 1.00 0.00 H new ATOM 635 N TRP A 47 2.104 -5.818 -10.136 1.00 0.00 N ATOM 636 CA TRP A 47 2.209 -5.770 -8.682 1.00 0.00 C ATOM 637 C TRP A 47 1.364 -4.636 -8.112 1.00 0.00 C ATOM 638 O TRP A 47 1.312 -3.544 -8.678 1.00 0.00 O ATOM 639 CB TRP A 47 3.669 -5.596 -8.261 1.00 0.00 C ATOM 640 CG TRP A 47 3.854 -5.519 -6.776 1.00 0.00 C ATOM 641 CD1 TRP A 47 4.082 -6.562 -5.923 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.824 -4.337 -5.969 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.196 -6.099 -4.635 1.00 0.00 N ATOM 644 CE2 TRP A 47 4.043 -4.737 -4.636 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.637 -2.980 -6.242 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.077 -3.828 -3.582 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.670 -2.079 -5.195 1.00 0.00 C ATOM 648 CH2 TRP A 47 3.890 -2.505 -3.879 1.00 0.00 C ATOM 0 H TRP A 47 2.477 -4.997 -10.613 1.00 0.00 H new ATOM 0 HA TRP A 47 1.833 -6.713 -8.284 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.254 -6.430 -8.650 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.065 -4.689 -8.717 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.161 -7.598 -6.218 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.367 -6.675 -3.811 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.470 -2.641 -7.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.245 -4.155 -2.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.524 -1.028 -5.395 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.913 -1.775 -3.083 1.00 0.00 H new ATOM 659 N TYR A 48 0.704 -4.902 -6.991 1.00 0.00 N ATOM 660 CA TYR A 48 -0.140 -3.904 -6.346 1.00 0.00 C ATOM 661 C TYR A 48 0.170 -3.808 -4.855 1.00 0.00 C ATOM 662 O TYR A 48 0.082 -4.796 -4.125 1.00 0.00 O ATOM 663 CB TYR A 48 -1.617 -4.246 -6.549 1.00 0.00 C ATOM 664 CG TYR A 48 -2.056 -4.200 -7.995 1.00 0.00 C ATOM 665 CD1 TYR A 48 -1.841 -5.279 -8.843 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.687 -3.075 -8.514 1.00 0.00 C ATOM 667 CE1 TYR A 48 -2.240 -5.240 -10.165 1.00 0.00 C ATOM 668 CE2 TYR A 48 -3.090 -3.028 -9.835 1.00 0.00 C ATOM 669 CZ TYR A 48 -2.864 -4.113 -10.656 1.00 0.00 C ATOM 670 OH TYR A 48 -3.264 -4.070 -11.972 1.00 0.00 O ATOM 0 H TYR A 48 0.737 -5.801 -6.510 1.00 0.00 H new ATOM 0 HA TYR A 48 0.070 -2.938 -6.805 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.808 -5.243 -6.151 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.225 -3.550 -5.971 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -1.353 -6.164 -8.462 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.865 -2.224 -7.874 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.064 -6.088 -10.810 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.579 -2.147 -10.222 1.00 0.00 H new ATOM 0 HH TYR A 48 -2.540 -3.706 -12.522 1.00 0.00 H new ATOM 680 N CYS A 49 0.535 -2.611 -4.409 1.00 0.00 N ATOM 681 CA CYS A 49 0.859 -2.383 -3.006 1.00 0.00 C ATOM 682 C CYS A 49 -0.186 -3.021 -2.096 1.00 0.00 C ATOM 683 O CYS A 49 -1.334 -3.240 -2.484 1.00 0.00 O ATOM 684 CB CYS A 49 0.953 -0.883 -2.720 1.00 0.00 C ATOM 685 SG CYS A 49 -0.659 -0.067 -2.489 1.00 0.00 S ATOM 0 H CYS A 49 0.614 -1.783 -5.000 1.00 0.00 H new ATOM 0 HA CYS A 49 1.824 -2.846 -2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.556 -0.732 -1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.478 -0.399 -3.544 1.00 0.00 H new ATOM 690 N PRO A 50 0.219 -3.327 -0.854 1.00 0.00 N ATOM 691 CA PRO A 50 -0.667 -3.943 0.138 1.00 0.00 C ATOM 692 C PRO A 50 -1.751 -2.986 0.621 1.00 0.00 C ATOM 693 O PRO A 50 -2.697 -3.394 1.294 1.00 0.00 O ATOM 694 CB PRO A 50 0.280 -4.301 1.285 1.00 0.00 C ATOM 695 CG PRO A 50 1.416 -3.347 1.151 1.00 0.00 C ATOM 696 CD PRO A 50 1.572 -3.094 -0.323 1.00 0.00 C ATOM 0 HA PRO A 50 -1.205 -4.798 -0.271 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.212 -4.197 2.252 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.620 -5.334 1.210 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.212 -2.420 1.687 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.329 -3.766 1.574 1.00 0.00 H new ATOM 0 HD2 PRO A 50 1.913 -2.078 -0.522 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.301 -3.768 -0.772 1.00 0.00 H new ATOM 704 N GLN A 51 -1.606 -1.711 0.274 1.00 0.00 N ATOM 705 CA GLN A 51 -2.574 -0.696 0.674 1.00 0.00 C ATOM 706 C GLN A 51 -3.785 -0.704 -0.253 1.00 0.00 C ATOM 707 O GLN A 51 -4.895 -0.362 0.156 1.00 0.00 O ATOM 708 CB GLN A 51 -1.923 0.688 0.671 1.00 0.00 C ATOM 709 CG GLN A 51 -1.327 1.084 2.012 1.00 0.00 C ATOM 710 CD GLN A 51 -0.652 2.440 1.974 1.00 0.00 C ATOM 711 OE1 GLN A 51 0.476 2.599 2.444 1.00 0.00 O ATOM 712 NE2 GLN A 51 -1.338 3.428 1.412 1.00 0.00 N ATOM 0 H GLN A 51 -0.828 -1.356 -0.283 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.911 -0.929 1.684 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.139 0.710 -0.086 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.667 1.430 0.381 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.114 1.096 2.766 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.602 0.330 2.320 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.269 3.252 1.035 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.934 4.363 1.357 1.00 0.00 H new ATOM 721 N CYS A 52 -3.564 -1.095 -1.504 1.00 0.00 N ATOM 722 CA CYS A 52 -4.637 -1.146 -2.490 1.00 0.00 C ATOM 723 C CYS A 52 -5.313 -2.514 -2.487 1.00 0.00 C ATOM 724 O CYS A 52 -6.524 -2.621 -2.293 1.00 0.00 O ATOM 725 CB CYS A 52 -4.090 -0.838 -3.885 1.00 0.00 C ATOM 726 SG CYS A 52 -3.736 0.925 -4.172 1.00 0.00 S ATOM 0 H CYS A 52 -2.651 -1.381 -1.859 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.379 -0.393 -2.223 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.176 -1.411 -4.040 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.810 -1.179 -4.629 1.00 0.00 H new ATOM 731 N THR A 53 -4.521 -3.560 -2.703 1.00 0.00 N ATOM 732 CA THR A 53 -5.042 -4.921 -2.727 1.00 0.00 C ATOM 733 C THR A 53 -5.950 -5.183 -1.530 1.00 0.00 C ATOM 734 O THR A 53 -6.872 -5.994 -1.605 1.00 0.00 O ATOM 735 CB THR A 53 -3.903 -5.959 -2.730 1.00 0.00 C ATOM 736 OG1 THR A 53 -2.976 -5.665 -3.781 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.453 -7.365 -2.909 1.00 0.00 C ATOM 0 H THR A 53 -3.516 -3.490 -2.864 1.00 0.00 H new ATOM 0 HA THR A 53 -5.618 -5.023 -3.646 1.00 0.00 H new ATOM 0 HB THR A 53 -3.390 -5.907 -1.769 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.348 -4.976 -3.480 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.631 -8.080 -2.908 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.136 -7.596 -2.091 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.988 -7.429 -3.857 1.00 0.00 H new ATOM 745 N ALA A 54 -5.682 -4.491 -0.428 1.00 0.00 N ATOM 746 CA ALA A 54 -6.477 -4.648 0.784 1.00 0.00 C ATOM 747 C ALA A 54 -7.785 -3.871 0.686 1.00 0.00 C ATOM 748 O ALA A 54 -8.845 -4.371 1.064 1.00 0.00 O ATOM 749 CB ALA A 54 -5.681 -4.195 1.999 1.00 0.00 C ATOM 0 H ALA A 54 -4.921 -3.816 -0.349 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.720 -5.705 0.896 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.286 -4.318 2.897 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.776 -4.797 2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.409 -3.146 1.885 1.00 0.00 H new ATOM 755 N ALA A 55 -7.704 -2.646 0.178 1.00 0.00 N ATOM 756 CA ALA A 55 -8.882 -1.800 0.030 1.00 0.00 C ATOM 757 C ALA A 55 -9.818 -2.346 -1.044 1.00 0.00 C ATOM 758 O ALA A 55 -11.017 -2.498 -0.816 1.00 0.00 O ATOM 759 CB ALA A 55 -8.470 -0.374 -0.302 1.00 0.00 C ATOM 0 H ALA A 55 -6.834 -2.217 -0.138 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.420 -1.799 0.978 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.360 0.246 -0.410 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -7.847 0.021 0.501 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.907 -0.366 -1.235 1.00 0.00 H new ATOM 765 N MET A 56 -9.261 -2.637 -2.215 1.00 0.00 N ATOM 766 CA MET A 56 -10.046 -3.166 -3.324 1.00 0.00 C ATOM 767 C MET A 56 -10.774 -4.443 -2.914 1.00 0.00 C ATOM 768 O MET A 56 -11.916 -4.674 -3.312 1.00 0.00 O ATOM 769 CB MET A 56 -9.145 -3.444 -4.529 1.00 0.00 C ATOM 770 CG MET A 56 -8.436 -2.206 -5.055 1.00 0.00 C ATOM 771 SD MET A 56 -7.692 -2.468 -6.676 1.00 0.00 S ATOM 772 CE MET A 56 -6.328 -3.549 -6.252 1.00 0.00 C ATOM 0 H MET A 56 -8.269 -2.515 -2.420 1.00 0.00 H new ATOM 0 HA MET A 56 -10.788 -2.417 -3.600 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.400 -4.189 -4.251 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.745 -3.877 -5.329 1.00 0.00 H new ATOM 0 HG2 MET A 56 -9.148 -1.382 -5.115 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.662 -1.908 -4.348 1.00 0.00 H new ATOM 0 HE1 MET A 56 -5.632 -3.602 -7.089 1.00 0.00 H new ATOM 0 HE2 MET A 56 -5.812 -3.157 -5.375 1.00 0.00 H new ATOM 0 HE3 MET A 56 -6.709 -4.547 -6.033 1.00 0.00 H new ATOM 782 N LYS A 57 -10.105 -5.270 -2.117 1.00 0.00 N ATOM 783 CA LYS A 57 -10.688 -6.523 -1.652 1.00 0.00 C ATOM 784 C LYS A 57 -11.869 -6.262 -0.723 1.00 0.00 C ATOM 785 O LYS A 57 -12.931 -6.867 -0.869 1.00 0.00 O ATOM 786 CB LYS A 57 -9.633 -7.363 -0.929 1.00 0.00 C ATOM 787 CG LYS A 57 -8.876 -8.308 -1.846 1.00 0.00 C ATOM 788 CD LYS A 57 -8.305 -9.489 -1.079 1.00 0.00 C ATOM 789 CE LYS A 57 -6.948 -9.159 -0.475 1.00 0.00 C ATOM 790 NZ LYS A 57 -6.150 -10.385 -0.200 1.00 0.00 N ATOM 0 H LYS A 57 -9.158 -5.095 -1.780 1.00 0.00 H new ATOM 0 HA LYS A 57 -11.047 -7.072 -2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.922 -6.697 -0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.118 -7.943 -0.144 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.543 -8.669 -2.629 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -8.068 -7.768 -2.340 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.996 -9.778 -0.287 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.209 -10.345 -1.747 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.395 -8.511 -1.156 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.089 -8.602 0.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.233 -10.117 0.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.665 -10.992 0.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.994 -10.904 -1.088 1.00 0.00 H new ATOM 804 N ARG A 58 -11.677 -5.357 0.231 1.00 0.00 N ATOM 805 CA ARG A 58 -12.727 -5.016 1.183 1.00 0.00 C ATOM 806 C ARG A 58 -14.012 -4.625 0.459 1.00 0.00 C ATOM 807 O ARG A 58 -15.075 -5.194 0.709 1.00 0.00 O ATOM 808 CB ARG A 58 -12.271 -3.871 2.090 1.00 0.00 C ATOM 809 CG ARG A 58 -11.319 -4.308 3.191 1.00 0.00 C ATOM 810 CD ARG A 58 -11.088 -3.196 4.202 1.00 0.00 C ATOM 811 NE ARG A 58 -10.219 -2.148 3.673 1.00 0.00 N ATOM 812 CZ ARG A 58 -9.503 -1.332 4.438 1.00 0.00 C ATOM 813 NH1 ARG A 58 -9.553 -1.442 5.759 1.00 0.00 N ATOM 814 NH2 ARG A 58 -8.735 -0.403 3.883 1.00 0.00 N ATOM 0 H ARG A 58 -10.804 -4.847 0.365 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.928 -5.896 1.794 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.784 -3.109 1.482 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -13.147 -3.406 2.542 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.725 -5.183 3.698 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.367 -4.606 2.753 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.046 -2.762 4.489 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -10.644 -3.614 5.105 1.00 0.00 H new ATOM 0 HE ARG A 58 -10.159 -2.037 2.661 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -10.142 -2.155 6.189 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -9.002 -0.814 6.344 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -8.694 -0.315 2.868 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -8.186 0.223 4.472 1.00 0.00 H new ATOM 828 N ARG A 59 -13.906 -3.651 -0.438 1.00 0.00 N ATOM 829 CA ARG A 59 -15.060 -3.182 -1.198 1.00 0.00 C ATOM 830 C ARG A 59 -15.255 -4.017 -2.460 1.00 0.00 C ATOM 831 O ARG A 59 -16.089 -3.696 -3.305 1.00 0.00 O ATOM 832 CB ARG A 59 -14.888 -1.708 -1.569 1.00 0.00 C ATOM 833 CG ARG A 59 -13.650 -1.431 -2.406 1.00 0.00 C ATOM 834 CD ARG A 59 -13.957 -1.501 -3.894 1.00 0.00 C ATOM 835 NE ARG A 59 -14.857 -0.432 -4.318 1.00 0.00 N ATOM 836 CZ ARG A 59 -15.462 -0.406 -5.500 1.00 0.00 C ATOM 837 NH1 ARG A 59 -15.264 -1.386 -6.372 1.00 0.00 N ATOM 838 NH2 ARG A 59 -16.268 0.601 -5.813 1.00 0.00 N ATOM 0 H ARG A 59 -13.033 -3.171 -0.657 1.00 0.00 H new ATOM 0 HA ARG A 59 -15.945 -3.290 -0.571 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -15.769 -1.375 -2.118 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -14.839 -1.116 -0.655 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -13.257 -0.445 -2.160 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -12.873 -2.155 -2.159 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -13.027 -1.438 -4.459 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -14.406 -2.467 -4.126 1.00 0.00 H new ATOM 0 HE ARG A 59 -15.031 0.337 -3.671 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -14.646 -2.162 -6.135 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -15.730 -1.363 -7.279 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -16.423 1.356 -5.145 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -16.732 0.620 -6.721 1.00 0.00 H new ATOM 852 N GLY A 60 -14.479 -5.090 -2.580 1.00 0.00 N ATOM 853 CA GLY A 60 -14.581 -5.953 -3.742 1.00 0.00 C ATOM 854 C GLY A 60 -15.154 -7.315 -3.404 1.00 0.00 C ATOM 855 O GLY A 60 -14.438 -8.316 -3.411 1.00 0.00 O ATOM 0 H GLY A 60 -13.782 -5.377 -1.893 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.210 -5.474 -4.493 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -13.593 -6.078 -4.186 1.00 0.00 H new ATOM 859 N SER A 61 -16.448 -7.353 -3.105 1.00 0.00 N ATOM 860 CA SER A 61 -17.116 -8.602 -2.757 1.00 0.00 C ATOM 861 C SER A 61 -18.603 -8.535 -3.092 1.00 0.00 C ATOM 862 O SER A 61 -19.083 -7.542 -3.637 1.00 0.00 O ATOM 863 CB SER A 61 -16.930 -8.907 -1.269 1.00 0.00 C ATOM 864 OG SER A 61 -17.405 -10.203 -0.951 1.00 0.00 O ATOM 0 H SER A 61 -17.055 -6.533 -3.097 1.00 0.00 H new ATOM 0 HA SER A 61 -16.665 -9.402 -3.344 1.00 0.00 H new ATOM 0 HB2 SER A 61 -15.875 -8.829 -1.008 1.00 0.00 H new ATOM 0 HB3 SER A 61 -17.462 -8.165 -0.673 1.00 0.00 H new ATOM 0 HG SER A 61 -17.273 -10.374 0.005 1.00 0.00 H new ATOM 870 N ARG A 62 -19.326 -9.601 -2.763 1.00 0.00 N ATOM 871 CA ARG A 62 -20.758 -9.665 -3.029 1.00 0.00 C ATOM 872 C ARG A 62 -21.554 -9.084 -1.864 1.00 0.00 C ATOM 873 O ARG A 62 -21.789 -9.760 -0.862 1.00 0.00 O ATOM 874 CB ARG A 62 -21.186 -11.111 -3.284 1.00 0.00 C ATOM 875 CG ARG A 62 -20.790 -11.631 -4.656 1.00 0.00 C ATOM 876 CD ARG A 62 -19.445 -12.340 -4.616 1.00 0.00 C ATOM 877 NE ARG A 62 -18.915 -12.584 -5.955 1.00 0.00 N ATOM 878 CZ ARG A 62 -19.311 -13.588 -6.730 1.00 0.00 C ATOM 879 NH1 ARG A 62 -20.237 -14.435 -6.301 1.00 0.00 N ATOM 880 NH2 ARG A 62 -18.782 -13.745 -7.936 1.00 0.00 N ATOM 0 H ARG A 62 -18.943 -10.432 -2.312 1.00 0.00 H new ATOM 0 HA ARG A 62 -20.964 -9.070 -3.919 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -20.744 -11.752 -2.521 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -22.268 -11.185 -3.175 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -21.554 -12.318 -5.020 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -20.744 -10.801 -5.362 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -18.735 -11.738 -4.049 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -19.551 -13.289 -4.090 1.00 0.00 H new ATOM 0 HE ARG A 62 -18.202 -11.949 -6.315 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -20.647 -14.316 -5.374 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -20.540 -15.205 -6.898 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -18.070 -13.095 -8.269 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -19.087 -14.516 -8.530 1.00 0.00 H new ATOM 894 N HIS A 63 -21.966 -7.828 -2.003 1.00 0.00 N ATOM 895 CA HIS A 63 -22.737 -7.157 -0.963 1.00 0.00 C ATOM 896 C HIS A 63 -23.473 -5.946 -1.527 1.00 0.00 C ATOM 897 O HIS A 63 -22.884 -5.115 -2.220 1.00 0.00 O ATOM 898 CB HIS A 63 -21.819 -6.723 0.181 1.00 0.00 C ATOM 899 CG HIS A 63 -22.465 -5.769 1.138 1.00 0.00 C ATOM 900 ND1 HIS A 63 -23.522 -6.118 1.951 1.00 0.00 N ATOM 901 CD2 HIS A 63 -22.196 -4.470 1.410 1.00 0.00 C ATOM 902 CE1 HIS A 63 -23.876 -5.076 2.681 1.00 0.00 C ATOM 903 NE2 HIS A 63 -23.087 -4.063 2.372 1.00 0.00 N ATOM 0 H HIS A 63 -21.779 -7.255 -2.826 1.00 0.00 H new ATOM 0 HA HIS A 63 -23.475 -7.862 -0.580 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -21.491 -7.607 0.728 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -20.927 -6.257 -0.237 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -21.424 -3.867 0.955 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -24.675 -5.056 3.407 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -23.132 -3.130 2.781 1.00 0.00 H new ATOM 912 N LYS A 64 -24.764 -5.852 -1.228 1.00 0.00 N ATOM 913 CA LYS A 64 -25.582 -4.742 -1.704 1.00 0.00 C ATOM 914 C LYS A 64 -24.868 -3.411 -1.493 1.00 0.00 C ATOM 915 O LYS A 64 -24.402 -3.113 -0.394 1.00 0.00 O ATOM 916 CB LYS A 64 -26.931 -4.730 -0.983 1.00 0.00 C ATOM 917 CG LYS A 64 -28.058 -4.139 -1.812 1.00 0.00 C ATOM 918 CD LYS A 64 -29.418 -4.451 -1.209 1.00 0.00 C ATOM 919 CE LYS A 64 -29.818 -5.897 -1.457 1.00 0.00 C ATOM 920 NZ LYS A 64 -30.788 -6.387 -0.439 1.00 0.00 N ATOM 0 H LYS A 64 -25.267 -6.532 -0.658 1.00 0.00 H new ATOM 0 HA LYS A 64 -25.750 -4.879 -2.772 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -27.193 -5.750 -0.703 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -26.834 -4.161 -0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -27.930 -3.059 -1.884 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -28.010 -4.534 -2.827 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -29.395 -4.257 -0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -30.168 -3.786 -1.637 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -30.258 -5.987 -2.450 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -28.929 -6.527 -1.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -31.036 -7.376 -0.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -30.360 -6.325 0.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -31.647 -5.802 -0.468 1.00 0.00 H new ATOM 934 N SER A 65 -24.789 -2.612 -2.553 1.00 0.00 N ATOM 935 CA SER A 65 -24.131 -1.313 -2.484 1.00 0.00 C ATOM 936 C SER A 65 -25.149 -0.200 -2.255 1.00 0.00 C ATOM 937 O SER A 65 -26.161 -0.117 -2.949 1.00 0.00 O ATOM 938 CB SER A 65 -23.347 -1.046 -3.770 1.00 0.00 C ATOM 939 OG SER A 65 -22.237 -1.920 -3.881 1.00 0.00 O ATOM 0 H SER A 65 -25.173 -2.842 -3.470 1.00 0.00 H new ATOM 0 HA SER A 65 -23.439 -1.328 -1.642 1.00 0.00 H new ATOM 0 HB2 SER A 65 -24.002 -1.173 -4.632 1.00 0.00 H new ATOM 0 HB3 SER A 65 -23.002 -0.012 -3.782 1.00 0.00 H new ATOM 0 HG SER A 65 -21.753 -1.730 -4.712 1.00 0.00 H new ATOM 945 N GLY A 66 -24.872 0.655 -1.275 1.00 0.00 N ATOM 946 CA GLY A 66 -25.772 1.752 -0.971 1.00 0.00 C ATOM 947 C GLY A 66 -25.061 3.090 -0.928 1.00 0.00 C ATOM 948 O GLY A 66 -23.835 3.164 -0.846 1.00 0.00 O ATOM 0 H GLY A 66 -24.040 0.607 -0.686 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -26.562 1.788 -1.721 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -26.252 1.568 -0.010 1.00 0.00 H new ATOM 952 N PRO A 67 -25.840 4.181 -0.987 1.00 0.00 N ATOM 953 CA PRO A 67 -25.299 5.543 -0.958 1.00 0.00 C ATOM 954 C PRO A 67 -24.723 5.908 0.406 1.00 0.00 C ATOM 955 O PRO A 67 -25.456 6.040 1.385 1.00 0.00 O ATOM 956 CB PRO A 67 -26.517 6.415 -1.275 1.00 0.00 C ATOM 957 CG PRO A 67 -27.688 5.602 -0.842 1.00 0.00 C ATOM 958 CD PRO A 67 -27.309 4.167 -1.086 1.00 0.00 C ATOM 0 HA PRO A 67 -24.473 5.669 -1.658 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -26.474 7.364 -0.740 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -26.570 6.650 -2.338 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -27.914 5.772 0.211 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -28.580 5.871 -1.407 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -27.755 3.502 -0.347 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -27.643 3.824 -2.065 1.00 0.00 H new ATOM 966 N SER A 68 -23.405 6.071 0.461 1.00 0.00 N ATOM 967 CA SER A 68 -22.729 6.418 1.706 1.00 0.00 C ATOM 968 C SER A 68 -21.793 7.606 1.504 1.00 0.00 C ATOM 969 O SER A 68 -20.587 7.437 1.329 1.00 0.00 O ATOM 970 CB SER A 68 -21.942 5.218 2.236 1.00 0.00 C ATOM 971 OG SER A 68 -21.113 5.592 3.323 1.00 0.00 O ATOM 0 H SER A 68 -22.784 5.968 -0.342 1.00 0.00 H new ATOM 0 HA SER A 68 -23.488 6.697 2.437 1.00 0.00 H new ATOM 0 HB2 SER A 68 -22.633 4.437 2.553 1.00 0.00 H new ATOM 0 HB3 SER A 68 -21.332 4.798 1.437 1.00 0.00 H new ATOM 0 HG SER A 68 -20.622 4.807 3.645 1.00 0.00 H new ATOM 977 N SER A 69 -22.359 8.808 1.528 1.00 0.00 N ATOM 978 CA SER A 69 -21.577 10.025 1.343 1.00 0.00 C ATOM 979 C SER A 69 -20.510 9.827 0.272 1.00 0.00 C ATOM 980 O SER A 69 -19.370 10.265 0.427 1.00 0.00 O ATOM 981 CB SER A 69 -20.922 10.441 2.662 1.00 0.00 C ATOM 982 OG SER A 69 -20.169 9.375 3.215 1.00 0.00 O ATOM 0 H SER A 69 -23.356 8.965 1.674 1.00 0.00 H new ATOM 0 HA SER A 69 -22.252 10.816 1.016 1.00 0.00 H new ATOM 0 HB2 SER A 69 -20.273 11.300 2.494 1.00 0.00 H new ATOM 0 HB3 SER A 69 -21.689 10.754 3.370 1.00 0.00 H new ATOM 0 HG SER A 69 -19.759 9.666 4.056 1.00 0.00 H new ATOM 988 N GLY A 70 -20.888 9.164 -0.816 1.00 0.00 N ATOM 989 CA GLY A 70 -19.953 8.918 -1.898 1.00 0.00 C ATOM 990 C GLY A 70 -19.410 10.201 -2.497 1.00 0.00 C ATOM 991 O GLY A 70 -18.192 10.347 -2.596 1.00 0.00 O ATOM 0 H GLY A 70 -21.826 8.793 -0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -19.124 8.314 -1.528 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -20.448 8.338 -2.677 1.00 0.00 H new TER 995 GLY A 70 HETATM 996 ZN ZN A 201 9.588 1.382 3.143 1.00 0.00 ZN HETATM 997 ZN ZN A 401 -1.469 1.196 -4.163 1.00 0.00 ZN