USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 465 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 Single : A 1 LYS N :NH3+ 161:sc= 0.00689 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.259 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -1.24 X(o=-1.2,f=-1.6!) USER MOD Single : A 24 HIS : no HD1:sc= -1.41 K(o=-1.4,f=-3.3) USER MOD Single : A 26 ASN : amide:sc= -6.56! C(o=-6.6!,f=-16!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -146:sc= -0.257 (180deg=-1.33!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -1.87 K(o=-1.9,f=-4.6!) USER MOD Single : A 34 GLN :FLIP amide:sc= -2.55! C(o=-3.6!,f=-2.6!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 8:sc= 0.901 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -110:sc= -0.18 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 39:sc= 0.00366 USER MOD Single : A 62 ASN : amide:sc= -0.247 X(o=-0.25,f=-0.0059) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.172 9.760 9.826 1.00 0.00 N ATOM 2 CA LYS A 1 0.973 9.108 9.230 1.00 0.00 C ATOM 3 C LYS A 1 1.350 7.715 8.725 1.00 0.00 C ATOM 4 O LYS A 1 2.488 7.454 8.390 1.00 0.00 O ATOM 5 CB LYS A 1 0.459 9.953 8.064 1.00 0.00 C ATOM 6 CG LYS A 1 -1.042 10.197 8.233 1.00 0.00 C ATOM 7 CD LYS A 1 -1.626 10.719 6.919 1.00 0.00 C ATOM 8 CE LYS A 1 -2.093 9.540 6.061 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.552 9.320 6.266 1.00 0.00 N ATOM 0 H1 LYS A 1 2.020 10.788 9.874 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.329 9.388 10.784 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.005 9.560 9.236 1.00 0.00 H new ATOM 0 HA LYS A 1 0.192 9.021 9.986 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.991 10.904 8.028 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.651 9.444 7.120 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.541 9.272 8.523 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.216 10.917 9.032 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.462 11.388 7.121 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.876 11.299 6.381 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.889 9.740 5.009 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.538 8.641 6.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.868 8.519 5.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.734 9.111 7.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.074 10.176 5.990 1.00 0.00 H new ATOM 25 N GLU A 2 0.406 6.816 8.670 1.00 0.00 N ATOM 26 CA GLU A 2 0.715 5.440 8.190 1.00 0.00 C ATOM 27 C GLU A 2 -0.589 4.664 7.990 1.00 0.00 C ATOM 28 O GLU A 2 -1.662 5.155 8.277 1.00 0.00 O ATOM 29 CB GLU A 2 1.585 4.722 9.225 1.00 0.00 C ATOM 30 CG GLU A 2 1.243 5.233 10.629 1.00 0.00 C ATOM 31 CD GLU A 2 2.155 4.558 11.652 1.00 0.00 C ATOM 32 OE1 GLU A 2 2.907 3.682 11.257 1.00 0.00 O ATOM 33 OE2 GLU A 2 2.089 4.928 12.811 1.00 0.00 O ATOM 0 H GLU A 2 -0.566 6.975 8.937 1.00 0.00 H new ATOM 0 HA GLU A 2 1.251 5.497 7.243 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.421 3.646 9.169 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.640 4.895 9.011 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.366 6.315 10.674 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.199 5.021 10.861 1.00 0.00 H new ATOM 40 N GLY A 3 -0.507 3.455 7.503 1.00 0.00 N ATOM 41 CA GLY A 3 -1.748 2.656 7.289 1.00 0.00 C ATOM 42 C GLY A 3 -1.533 1.667 6.144 1.00 0.00 C ATOM 43 O GLY A 3 -0.459 1.575 5.583 1.00 0.00 O ATOM 0 H GLY A 3 0.362 2.988 7.245 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.009 2.120 8.201 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.583 3.318 7.059 1.00 0.00 H new ATOM 47 N TYR A 4 -2.544 0.925 5.791 1.00 0.00 N ATOM 48 CA TYR A 4 -2.393 -0.054 4.681 1.00 0.00 C ATOM 49 C TYR A 4 -2.703 0.634 3.349 1.00 0.00 C ATOM 50 O TYR A 4 -3.546 1.504 3.270 1.00 0.00 O ATOM 51 CB TYR A 4 -3.362 -1.218 4.889 1.00 0.00 C ATOM 52 CG TYR A 4 -2.751 -2.215 5.845 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.445 -2.678 5.634 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.491 -2.681 6.940 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.879 -3.603 6.518 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.924 -3.606 7.825 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.618 -4.068 7.614 1.00 0.00 C ATOM 58 OH TYR A 4 -1.060 -4.983 8.483 1.00 0.00 O ATOM 0 H TYR A 4 -3.468 0.954 6.223 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.370 -0.431 4.668 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.309 -0.851 5.285 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.580 -1.699 3.935 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.875 -2.321 4.789 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.498 -2.327 7.101 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.128 -3.959 6.356 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.493 -3.963 8.670 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.705 -5.200 9.188 1.00 0.00 H new ATOM 68 N LEU A 5 -2.027 0.248 2.302 1.00 0.00 N ATOM 69 CA LEU A 5 -2.286 0.878 0.977 1.00 0.00 C ATOM 70 C LEU A 5 -3.596 0.330 0.403 1.00 0.00 C ATOM 71 O LEU A 5 -4.264 -0.475 1.022 1.00 0.00 O ATOM 72 CB LEU A 5 -1.126 0.562 0.029 1.00 0.00 C ATOM 73 CG LEU A 5 0.202 0.793 0.757 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.364 0.482 -0.189 1.00 0.00 C ATOM 75 CD2 LEU A 5 0.290 2.253 1.211 1.00 0.00 C ATOM 0 H LEU A 5 -1.308 -0.475 2.307 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.369 1.959 1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.192 -0.471 -0.312 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.183 1.195 -0.857 1.00 0.00 H new ATOM 0 HG LEU A 5 0.257 0.139 1.627 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.309 0.646 0.329 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.303 -0.558 -0.511 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.309 1.135 -1.060 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.235 2.417 1.729 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.234 2.908 0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.537 2.475 1.886 1.00 0.00 H new ATOM 87 N VAL A 6 -3.980 0.769 -0.768 1.00 0.00 N ATOM 88 CA VAL A 6 -5.258 0.277 -1.366 1.00 0.00 C ATOM 89 C VAL A 6 -5.013 -0.203 -2.804 1.00 0.00 C ATOM 90 O VAL A 6 -4.241 0.377 -3.541 1.00 0.00 O ATOM 91 CB VAL A 6 -6.292 1.426 -1.355 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.179 2.268 -2.636 1.00 0.00 C ATOM 93 CG2 VAL A 6 -7.703 0.841 -1.255 1.00 0.00 C ATOM 0 H VAL A 6 -3.466 1.444 -1.334 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.639 -0.561 -0.783 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.093 2.066 -0.496 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.915 3.072 -2.609 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.178 2.695 -2.704 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.364 1.636 -3.504 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.433 1.651 -1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.890 0.193 -2.111 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.793 0.263 -0.335 1.00 0.00 H new ATOM 103 N LYS A 7 -5.671 -1.253 -3.206 1.00 0.00 N ATOM 104 CA LYS A 7 -5.486 -1.766 -4.588 1.00 0.00 C ATOM 105 C LYS A 7 -6.287 -0.903 -5.560 1.00 0.00 C ATOM 106 O LYS A 7 -7.458 -0.650 -5.361 1.00 0.00 O ATOM 107 CB LYS A 7 -5.982 -3.207 -4.664 1.00 0.00 C ATOM 108 CG LYS A 7 -5.103 -3.997 -5.631 1.00 0.00 C ATOM 109 CD LYS A 7 -5.311 -5.491 -5.395 1.00 0.00 C ATOM 110 CE LYS A 7 -4.044 -6.095 -4.793 1.00 0.00 C ATOM 111 NZ LYS A 7 -3.696 -7.341 -5.530 1.00 0.00 N ATOM 0 H LYS A 7 -6.331 -1.779 -2.634 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.429 -1.729 -4.852 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.956 -3.665 -3.675 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.019 -3.229 -4.998 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.354 -3.741 -6.660 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.055 -3.736 -5.484 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.156 -5.650 -4.725 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.552 -5.988 -6.335 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.222 -5.381 -4.854 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.198 -6.314 -3.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.833 -7.756 -5.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.478 -8.022 -5.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.533 -7.117 -6.532 1.00 0.00 H new ATOM 125 N LYS A 8 -5.664 -0.445 -6.610 1.00 0.00 N ATOM 126 CA LYS A 8 -6.389 0.406 -7.594 1.00 0.00 C ATOM 127 C LYS A 8 -7.384 -0.449 -8.386 1.00 0.00 C ATOM 128 O LYS A 8 -8.287 0.061 -9.021 1.00 0.00 O ATOM 129 CB LYS A 8 -5.371 1.078 -8.551 1.00 0.00 C ATOM 130 CG LYS A 8 -5.000 0.144 -9.731 1.00 0.00 C ATOM 131 CD LYS A 8 -3.857 -0.792 -9.325 1.00 0.00 C ATOM 132 CE LYS A 8 -3.786 -1.964 -10.308 1.00 0.00 C ATOM 133 NZ LYS A 8 -2.492 -1.917 -11.048 1.00 0.00 N ATOM 0 H LYS A 8 -4.684 -0.623 -6.829 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.941 1.183 -7.065 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.792 2.006 -8.938 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.470 1.343 -7.998 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.870 -0.441 -10.029 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.704 0.738 -10.596 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.912 -0.249 -9.320 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.017 -1.162 -8.312 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.876 -2.908 -9.771 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.619 -1.915 -11.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.445 -2.713 -11.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.424 -1.021 -11.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.704 -1.984 -10.373 1.00 0.00 H new ATOM 147 N SER A 9 -7.222 -1.744 -8.360 1.00 0.00 N ATOM 148 CA SER A 9 -8.152 -2.630 -9.119 1.00 0.00 C ATOM 149 C SER A 9 -9.603 -2.234 -8.834 1.00 0.00 C ATOM 150 O SER A 9 -10.268 -1.642 -9.662 1.00 0.00 O ATOM 151 CB SER A 9 -7.932 -4.082 -8.697 1.00 0.00 C ATOM 152 OG SER A 9 -7.627 -4.127 -7.308 1.00 0.00 O ATOM 0 H SER A 9 -6.486 -2.228 -7.846 1.00 0.00 H new ATOM 0 HA SER A 9 -7.954 -2.523 -10.185 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.825 -4.672 -8.904 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.118 -4.521 -9.274 1.00 0.00 H new ATOM 0 HG SER A 9 -7.487 -5.057 -7.034 1.00 0.00 H new ATOM 158 N ASP A 10 -10.104 -2.559 -7.675 1.00 0.00 N ATOM 159 CA ASP A 10 -11.518 -2.206 -7.350 1.00 0.00 C ATOM 160 C ASP A 10 -11.573 -1.457 -6.017 1.00 0.00 C ATOM 161 O ASP A 10 -12.619 -1.330 -5.410 1.00 0.00 O ATOM 162 CB ASP A 10 -12.363 -3.484 -7.251 1.00 0.00 C ATOM 163 CG ASP A 10 -11.470 -4.677 -6.896 1.00 0.00 C ATOM 164 OD1 ASP A 10 -10.629 -5.024 -7.708 1.00 0.00 O ATOM 165 OD2 ASP A 10 -11.642 -5.220 -5.817 1.00 0.00 O ATOM 0 H ASP A 10 -9.599 -3.053 -6.939 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.915 -1.569 -8.140 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.137 -3.360 -6.493 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.871 -3.668 -8.198 1.00 0.00 H new ATOM 170 N GLY A 11 -10.463 -0.955 -5.557 1.00 0.00 N ATOM 171 CA GLY A 11 -10.463 -0.210 -4.265 1.00 0.00 C ATOM 172 C GLY A 11 -10.510 -1.196 -3.095 1.00 0.00 C ATOM 173 O GLY A 11 -11.409 -1.160 -2.277 1.00 0.00 O ATOM 0 H GLY A 11 -9.556 -1.027 -6.018 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.570 0.411 -4.193 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -11.321 0.460 -4.222 1.00 0.00 H new ATOM 177 N CYS A 12 -9.546 -2.072 -3.002 1.00 0.00 N ATOM 178 CA CYS A 12 -9.535 -3.052 -1.879 1.00 0.00 C ATOM 179 C CYS A 12 -8.261 -2.860 -1.051 1.00 0.00 C ATOM 180 O CYS A 12 -7.665 -1.803 -1.057 1.00 0.00 O ATOM 181 CB CYS A 12 -9.584 -4.467 -2.438 1.00 0.00 C ATOM 182 SG CYS A 12 -11.065 -5.307 -1.817 1.00 0.00 S ATOM 0 H CYS A 12 -8.766 -2.151 -3.655 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.405 -2.891 -1.242 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.598 -4.439 -3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.690 -5.017 -2.144 1.00 0.00 H new ATOM 187 N LYS A 13 -7.840 -3.865 -0.333 1.00 0.00 N ATOM 188 CA LYS A 13 -6.606 -3.722 0.490 1.00 0.00 C ATOM 189 C LYS A 13 -5.398 -4.209 -0.327 1.00 0.00 C ATOM 190 O LYS A 13 -5.508 -5.100 -1.147 1.00 0.00 O ATOM 191 CB LYS A 13 -6.770 -4.551 1.787 1.00 0.00 C ATOM 192 CG LYS A 13 -5.423 -5.133 2.238 1.00 0.00 C ATOM 193 CD LYS A 13 -5.226 -6.504 1.591 1.00 0.00 C ATOM 194 CE LYS A 13 -5.245 -7.586 2.672 1.00 0.00 C ATOM 195 NZ LYS A 13 -6.383 -8.519 2.424 1.00 0.00 N ATOM 0 H LYS A 13 -8.295 -4.776 -0.281 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.443 -2.679 0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.182 -3.922 2.576 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.482 -5.359 1.620 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.611 -4.464 1.954 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.397 -5.223 3.324 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.014 -6.690 0.861 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.279 -6.531 1.051 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.303 -8.135 2.668 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.344 -7.129 3.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.395 -9.254 3.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.278 -7.989 2.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.270 -8.964 1.491 1.00 0.00 H new ATOM 209 N TYR A 14 -4.249 -3.626 -0.111 1.00 0.00 N ATOM 210 CA TYR A 14 -3.050 -4.039 -0.863 1.00 0.00 C ATOM 211 C TYR A 14 -2.333 -5.147 -0.096 1.00 0.00 C ATOM 212 O TYR A 14 -1.785 -4.930 0.966 1.00 0.00 O ATOM 213 CB TYR A 14 -2.141 -2.830 -1.000 1.00 0.00 C ATOM 214 CG TYR A 14 -1.521 -2.816 -2.375 1.00 0.00 C ATOM 215 CD1 TYR A 14 -2.208 -2.216 -3.436 1.00 0.00 C ATOM 216 CD2 TYR A 14 -0.268 -3.401 -2.593 1.00 0.00 C ATOM 217 CE1 TYR A 14 -1.645 -2.199 -4.715 1.00 0.00 C ATOM 218 CE2 TYR A 14 0.297 -3.386 -3.875 1.00 0.00 C ATOM 219 CZ TYR A 14 -0.392 -2.784 -4.937 1.00 0.00 C ATOM 220 OH TYR A 14 0.162 -2.767 -6.201 1.00 0.00 O ATOM 0 H TYR A 14 -4.098 -2.875 0.563 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.323 -4.414 -1.850 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.710 -1.915 -0.837 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.361 -2.860 -0.239 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.175 -1.765 -3.266 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.263 -3.863 -1.774 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.176 -1.735 -5.533 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.263 -3.838 -4.045 1.00 0.00 H new ATOM 0 HH TYR A 14 1.034 -3.214 -6.182 1.00 0.00 H new ATOM 230 N ASP A 15 -2.349 -6.341 -0.615 1.00 0.00 N ATOM 231 CA ASP A 15 -1.689 -7.469 0.095 1.00 0.00 C ATOM 232 C ASP A 15 -0.318 -7.766 -0.523 1.00 0.00 C ATOM 233 O ASP A 15 0.034 -7.271 -1.576 1.00 0.00 O ATOM 234 CB ASP A 15 -2.601 -8.706 0.008 1.00 0.00 C ATOM 235 CG ASP A 15 -1.782 -10.002 0.066 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.131 -10.312 -0.919 1.00 0.00 O ATOM 237 OD2 ASP A 15 -1.822 -10.659 1.093 1.00 0.00 O ATOM 0 H ASP A 15 -2.791 -6.585 -1.501 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.531 -7.203 1.140 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.320 -8.690 0.827 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.173 -8.675 -0.919 1.00 0.00 H new ATOM 242 N CYS A 16 0.444 -8.583 0.143 1.00 0.00 N ATOM 243 CA CYS A 16 1.791 -8.953 -0.355 1.00 0.00 C ATOM 244 C CYS A 16 2.055 -10.422 -0.025 1.00 0.00 C ATOM 245 O CYS A 16 2.045 -10.820 1.124 1.00 0.00 O ATOM 246 CB CYS A 16 2.830 -8.080 0.335 1.00 0.00 C ATOM 247 SG CYS A 16 2.503 -8.048 2.117 1.00 0.00 S ATOM 0 H CYS A 16 0.183 -9.017 1.028 1.00 0.00 H new ATOM 0 HA CYS A 16 1.848 -8.805 -1.433 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.831 -8.468 0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.798 -7.069 -0.070 1.00 0.00 H new ATOM 252 N PHE A 17 2.283 -11.236 -1.018 1.00 0.00 N ATOM 253 CA PHE A 17 2.534 -12.677 -0.753 1.00 0.00 C ATOM 254 C PHE A 17 3.997 -12.884 -0.358 1.00 0.00 C ATOM 255 O PHE A 17 4.300 -13.268 0.754 1.00 0.00 O ATOM 256 CB PHE A 17 2.223 -13.486 -2.012 1.00 0.00 C ATOM 257 CG PHE A 17 2.027 -14.936 -1.641 1.00 0.00 C ATOM 258 CD1 PHE A 17 3.100 -15.684 -1.144 1.00 0.00 C ATOM 259 CD2 PHE A 17 0.769 -15.531 -1.793 1.00 0.00 C ATOM 260 CE1 PHE A 17 2.915 -17.028 -0.799 1.00 0.00 C ATOM 261 CE2 PHE A 17 0.584 -16.874 -1.448 1.00 0.00 C ATOM 262 CZ PHE A 17 1.658 -17.623 -0.950 1.00 0.00 C ATOM 0 H PHE A 17 2.306 -10.964 -2.001 1.00 0.00 H new ATOM 0 HA PHE A 17 1.893 -13.011 0.063 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.326 -13.098 -2.494 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.038 -13.390 -2.730 1.00 0.00 H new ATOM 0 HD1 PHE A 17 4.070 -15.225 -1.027 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.059 -14.953 -2.177 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.743 -17.606 -0.416 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.386 -17.333 -1.566 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.516 -18.660 -0.683 1.00 0.00 H new ATOM 272 N TRP A 18 4.906 -12.639 -1.257 1.00 0.00 N ATOM 273 CA TRP A 18 6.347 -12.829 -0.928 1.00 0.00 C ATOM 274 C TRP A 18 6.707 -12.001 0.310 1.00 0.00 C ATOM 275 O TRP A 18 6.407 -10.825 0.391 1.00 0.00 O ATOM 276 CB TRP A 18 7.205 -12.377 -2.113 1.00 0.00 C ATOM 277 CG TRP A 18 8.642 -12.683 -1.849 1.00 0.00 C ATOM 278 CD1 TRP A 18 9.658 -11.834 -2.095 1.00 0.00 C ATOM 279 CD2 TRP A 18 9.243 -13.899 -1.310 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.848 -12.442 -1.735 1.00 0.00 N ATOM 281 CE2 TRP A 18 10.643 -13.717 -1.246 1.00 0.00 C ATOM 282 CE3 TRP A 18 8.716 -15.129 -0.872 1.00 0.00 C ATOM 283 CZ2 TRP A 18 11.491 -14.715 -0.766 1.00 0.00 C ATOM 284 CZ3 TRP A 18 9.568 -16.138 -0.389 1.00 0.00 C ATOM 285 CH2 TRP A 18 10.954 -15.929 -0.336 1.00 0.00 C ATOM 0 H TRP A 18 4.715 -12.316 -2.205 1.00 0.00 H new ATOM 0 HA TRP A 18 6.535 -13.883 -0.724 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.878 -12.881 -3.022 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.077 -11.307 -2.278 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.560 -10.840 -2.506 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.764 -12.002 -1.820 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.650 -15.299 -0.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 12.557 -14.549 -0.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 9.153 -17.078 -0.057 1.00 0.00 H new ATOM 0 HH2 TRP A 18 11.604 -16.706 0.037 1.00 0.00 H new ATOM 296 N LEU A 19 7.349 -12.603 1.275 1.00 0.00 N ATOM 297 CA LEU A 19 7.725 -11.847 2.503 1.00 0.00 C ATOM 298 C LEU A 19 9.140 -11.278 2.342 1.00 0.00 C ATOM 299 O LEU A 19 9.888 -11.684 1.476 1.00 0.00 O ATOM 300 CB LEU A 19 7.676 -12.780 3.718 1.00 0.00 C ATOM 301 CG LEU A 19 6.236 -13.255 3.946 1.00 0.00 C ATOM 302 CD1 LEU A 19 6.219 -14.317 5.047 1.00 0.00 C ATOM 303 CD2 LEU A 19 5.362 -12.071 4.374 1.00 0.00 C ATOM 0 H LEU A 19 7.629 -13.584 1.266 1.00 0.00 H new ATOM 0 HA LEU A 19 7.022 -11.027 2.653 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.331 -13.637 3.558 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.042 -12.260 4.603 1.00 0.00 H new ATOM 0 HG LEU A 19 5.846 -13.678 3.020 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.196 -14.656 5.210 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.838 -15.163 4.746 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.612 -13.890 5.970 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.340 -12.413 4.535 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.752 -11.646 5.299 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.372 -11.311 3.593 1.00 0.00 H new ATOM 315 N GLY A 20 9.506 -10.328 3.164 1.00 0.00 N ATOM 316 CA GLY A 20 10.865 -9.721 3.048 1.00 0.00 C ATOM 317 C GLY A 20 10.787 -8.529 2.097 1.00 0.00 C ATOM 318 O GLY A 20 9.755 -7.900 1.966 1.00 0.00 O ATOM 0 H GLY A 20 8.923 -9.947 3.909 1.00 0.00 H new ATOM 0 HA2 GLY A 20 11.221 -9.401 4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.577 -10.457 2.675 1.00 0.00 H new ATOM 322 N LYS A 21 11.856 -8.212 1.418 1.00 0.00 N ATOM 323 CA LYS A 21 11.804 -7.064 0.475 1.00 0.00 C ATOM 324 C LYS A 21 10.938 -7.458 -0.724 1.00 0.00 C ATOM 325 O LYS A 21 11.094 -8.520 -1.291 1.00 0.00 O ATOM 326 CB LYS A 21 13.221 -6.696 0.013 1.00 0.00 C ATOM 327 CG LYS A 21 13.860 -7.874 -0.732 1.00 0.00 C ATOM 328 CD LYS A 21 15.092 -7.380 -1.497 1.00 0.00 C ATOM 329 CE LYS A 21 16.175 -8.460 -1.478 1.00 0.00 C ATOM 330 NZ LYS A 21 15.830 -9.522 -2.464 1.00 0.00 N ATOM 0 H LYS A 21 12.753 -8.694 1.476 1.00 0.00 H new ATOM 0 HA LYS A 21 11.372 -6.194 0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.183 -5.822 -0.638 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.833 -6.426 0.874 1.00 0.00 H new ATOM 0 HG2 LYS A 21 14.145 -8.654 -0.026 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.141 -8.315 -1.423 1.00 0.00 H new ATOM 0 HD2 LYS A 21 14.822 -7.140 -2.525 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.470 -6.463 -1.044 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.144 -8.024 -1.721 1.00 0.00 H new ATOM 0 HE3 LYS A 21 16.260 -8.889 -0.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 16.565 -10.258 -2.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 14.913 -9.944 -2.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 15.770 -9.106 -3.415 1.00 0.00 H new ATOM 344 N ASN A 22 10.008 -6.623 -1.100 1.00 0.00 N ATOM 345 CA ASN A 22 9.121 -6.971 -2.248 1.00 0.00 C ATOM 346 C ASN A 22 9.402 -6.049 -3.432 1.00 0.00 C ATOM 347 O ASN A 22 10.112 -5.072 -3.319 1.00 0.00 O ATOM 348 CB ASN A 22 7.659 -6.818 -1.823 1.00 0.00 C ATOM 349 CG ASN A 22 7.177 -8.121 -1.184 1.00 0.00 C ATOM 350 OD1 ASN A 22 7.952 -9.031 -0.973 1.00 0.00 O ATOM 351 ND2 ASN A 22 5.917 -8.251 -0.868 1.00 0.00 N ATOM 0 H ASN A 22 9.824 -5.719 -0.665 1.00 0.00 H new ATOM 0 HA ASN A 22 9.315 -8.001 -2.547 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.559 -5.994 -1.116 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.041 -6.573 -2.687 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.584 -9.117 -0.444 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.265 -7.487 -1.045 1.00 0.00 H new ATOM 358 N GLU A 23 8.850 -6.359 -4.573 1.00 0.00 N ATOM 359 CA GLU A 23 9.079 -5.509 -5.774 1.00 0.00 C ATOM 360 C GLU A 23 7.874 -4.591 -6.000 1.00 0.00 C ATOM 361 O GLU A 23 8.012 -3.464 -6.431 1.00 0.00 O ATOM 362 CB GLU A 23 9.264 -6.408 -6.997 1.00 0.00 C ATOM 363 CG GLU A 23 10.604 -6.102 -7.665 1.00 0.00 C ATOM 364 CD GLU A 23 11.610 -7.201 -7.319 1.00 0.00 C ATOM 365 OE1 GLU A 23 11.675 -8.170 -8.056 1.00 0.00 O ATOM 366 OE2 GLU A 23 12.301 -7.052 -6.325 1.00 0.00 O ATOM 0 H GLU A 23 8.248 -7.168 -4.725 1.00 0.00 H new ATOM 0 HA GLU A 23 9.970 -4.901 -5.621 1.00 0.00 H new ATOM 0 HB2 GLU A 23 9.227 -7.456 -6.699 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.450 -6.248 -7.704 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.477 -6.038 -8.746 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.977 -5.134 -7.330 1.00 0.00 H new ATOM 373 N HIS A 24 6.689 -5.070 -5.727 1.00 0.00 N ATOM 374 CA HIS A 24 5.477 -4.230 -5.946 1.00 0.00 C ATOM 375 C HIS A 24 5.065 -3.528 -4.645 1.00 0.00 C ATOM 376 O HIS A 24 4.323 -2.566 -4.664 1.00 0.00 O ATOM 377 CB HIS A 24 4.331 -5.121 -6.428 1.00 0.00 C ATOM 378 CG HIS A 24 4.298 -6.382 -5.608 1.00 0.00 C ATOM 379 ND1 HIS A 24 4.112 -6.365 -4.234 1.00 0.00 N ATOM 380 CD2 HIS A 24 4.421 -7.704 -5.955 1.00 0.00 C ATOM 381 CE1 HIS A 24 4.129 -7.642 -3.809 1.00 0.00 C ATOM 382 NE2 HIS A 24 4.315 -8.499 -4.818 1.00 0.00 N ATOM 0 H HIS A 24 6.509 -6.005 -5.362 1.00 0.00 H new ATOM 0 HA HIS A 24 5.703 -3.471 -6.695 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.382 -4.592 -6.339 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.463 -5.363 -7.482 1.00 0.00 H new ATOM 0 HD2 HIS A 24 4.577 -8.072 -6.959 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.007 -7.938 -2.778 1.00 0.00 H new ATOM 0 HE2 HIS A 24 4.368 -9.516 -4.766 1.00 0.00 H new ATOM 390 N CYS A 25 5.527 -3.996 -3.517 1.00 0.00 N ATOM 391 CA CYS A 25 5.140 -3.341 -2.232 1.00 0.00 C ATOM 392 C CYS A 25 6.091 -2.179 -1.929 1.00 0.00 C ATOM 393 O CYS A 25 5.714 -1.208 -1.308 1.00 0.00 O ATOM 394 CB CYS A 25 5.200 -4.362 -1.093 1.00 0.00 C ATOM 395 SG CYS A 25 4.467 -3.643 0.403 1.00 0.00 S ATOM 0 H CYS A 25 6.151 -4.798 -3.428 1.00 0.00 H new ATOM 0 HA CYS A 25 4.124 -2.957 -2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.664 -5.268 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.234 -4.650 -0.902 1.00 0.00 H new ATOM 400 N ASN A 26 7.322 -2.269 -2.358 1.00 0.00 N ATOM 401 CA ASN A 26 8.281 -1.161 -2.079 1.00 0.00 C ATOM 402 C ASN A 26 8.344 -0.214 -3.279 1.00 0.00 C ATOM 403 O ASN A 26 8.762 0.921 -3.162 1.00 0.00 O ATOM 404 CB ASN A 26 9.674 -1.737 -1.809 1.00 0.00 C ATOM 405 CG ASN A 26 10.206 -2.424 -3.069 1.00 0.00 C ATOM 406 OD1 ASN A 26 9.561 -2.419 -4.097 1.00 0.00 O ATOM 407 ND2 ASN A 26 11.366 -3.019 -3.030 1.00 0.00 N ATOM 0 H ASN A 26 7.702 -3.055 -2.885 1.00 0.00 H new ATOM 0 HA ASN A 26 7.941 -0.610 -1.202 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.353 -0.941 -1.504 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.629 -2.451 -0.986 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.731 -3.480 -3.863 1.00 0.00 H new ATOM 0 HD22 ASN A 26 11.908 -3.023 -2.166 1.00 0.00 H new ATOM 414 N THR A 27 7.933 -0.666 -4.431 1.00 0.00 N ATOM 415 CA THR A 27 7.974 0.219 -5.627 1.00 0.00 C ATOM 416 C THR A 27 6.825 1.224 -5.555 1.00 0.00 C ATOM 417 O THR A 27 6.988 2.390 -5.855 1.00 0.00 O ATOM 418 CB THR A 27 7.838 -0.624 -6.895 1.00 0.00 C ATOM 419 OG1 THR A 27 7.933 0.221 -8.034 1.00 0.00 O ATOM 420 CG2 THR A 27 6.487 -1.332 -6.896 1.00 0.00 C ATOM 0 H THR A 27 7.572 -1.606 -4.595 1.00 0.00 H new ATOM 0 HA THR A 27 8.924 0.753 -5.650 1.00 0.00 H new ATOM 0 HB THR A 27 8.634 -1.368 -6.925 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.848 -0.317 -8.849 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.392 -1.933 -7.801 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.415 -1.979 -6.022 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.688 -0.591 -6.866 1.00 0.00 H new ATOM 428 N GLU A 28 5.662 0.787 -5.154 1.00 0.00 N ATOM 429 CA GLU A 28 4.512 1.726 -5.061 1.00 0.00 C ATOM 430 C GLU A 28 4.685 2.615 -3.828 1.00 0.00 C ATOM 431 O GLU A 28 4.536 3.819 -3.894 1.00 0.00 O ATOM 432 CB GLU A 28 3.211 0.932 -4.946 1.00 0.00 C ATOM 433 CG GLU A 28 2.021 1.866 -5.175 1.00 0.00 C ATOM 434 CD GLU A 28 1.355 1.523 -6.509 1.00 0.00 C ATOM 435 OE1 GLU A 28 1.356 0.355 -6.866 1.00 0.00 O ATOM 436 OE2 GLU A 28 0.855 2.433 -7.151 1.00 0.00 O ATOM 0 H GLU A 28 5.461 -0.177 -4.888 1.00 0.00 H new ATOM 0 HA GLU A 28 4.474 2.348 -5.955 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.199 0.125 -5.678 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.140 0.470 -3.961 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.303 1.765 -4.361 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.355 2.904 -5.179 1.00 0.00 H new ATOM 443 N CYS A 29 5.003 2.033 -2.703 1.00 0.00 N ATOM 444 CA CYS A 29 5.189 2.851 -1.471 1.00 0.00 C ATOM 445 C CYS A 29 6.316 3.858 -1.703 1.00 0.00 C ATOM 446 O CYS A 29 6.189 5.028 -1.401 1.00 0.00 O ATOM 447 CB CYS A 29 5.557 1.939 -0.298 1.00 0.00 C ATOM 448 SG CYS A 29 5.438 2.872 1.251 1.00 0.00 S ATOM 0 H CYS A 29 5.142 1.029 -2.584 1.00 0.00 H new ATOM 0 HA CYS A 29 4.263 3.379 -1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.889 1.078 -0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.568 1.553 -0.426 1.00 0.00 H new ATOM 453 N LYS A 30 7.420 3.410 -2.238 1.00 0.00 N ATOM 454 CA LYS A 30 8.556 4.337 -2.491 1.00 0.00 C ATOM 455 C LYS A 30 8.440 4.912 -3.905 1.00 0.00 C ATOM 456 O LYS A 30 9.340 5.566 -4.394 1.00 0.00 O ATOM 457 CB LYS A 30 9.875 3.573 -2.357 1.00 0.00 C ATOM 458 CG LYS A 30 10.688 4.159 -1.201 1.00 0.00 C ATOM 459 CD LYS A 30 12.181 4.036 -1.510 1.00 0.00 C ATOM 460 CE LYS A 30 12.935 5.193 -0.854 1.00 0.00 C ATOM 461 NZ LYS A 30 12.455 6.487 -1.419 1.00 0.00 N ATOM 0 H LYS A 30 7.583 2.441 -2.510 1.00 0.00 H new ATOM 0 HA LYS A 30 8.531 5.150 -1.766 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.679 2.516 -2.179 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.442 3.640 -3.285 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.423 5.205 -1.050 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.453 3.634 -0.275 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.562 3.084 -1.141 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.342 4.048 -2.588 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.780 5.176 0.225 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.006 5.085 -1.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.245 7.162 -1.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.082 6.330 -2.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.703 6.873 -0.813 1.00 0.00 H new ATOM 475 N ALA A 31 7.338 4.673 -4.564 1.00 0.00 N ATOM 476 CA ALA A 31 7.167 5.209 -5.943 1.00 0.00 C ATOM 477 C ALA A 31 7.275 6.733 -5.912 1.00 0.00 C ATOM 478 O ALA A 31 7.282 7.345 -4.860 1.00 0.00 O ATOM 479 CB ALA A 31 5.793 4.808 -6.486 1.00 0.00 C ATOM 0 H ALA A 31 6.551 4.131 -4.207 1.00 0.00 H new ATOM 0 HA ALA A 31 7.944 4.799 -6.588 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.671 5.202 -7.495 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.714 3.721 -6.509 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.014 5.215 -5.841 1.00 0.00 H new ATOM 485 N LYS A 32 7.358 7.348 -7.058 1.00 0.00 N ATOM 486 CA LYS A 32 7.466 8.835 -7.102 1.00 0.00 C ATOM 487 C LYS A 32 6.069 9.463 -7.030 1.00 0.00 C ATOM 488 O LYS A 32 5.889 10.629 -7.316 1.00 0.00 O ATOM 489 CB LYS A 32 8.151 9.263 -8.403 1.00 0.00 C ATOM 490 CG LYS A 32 7.652 8.396 -9.560 1.00 0.00 C ATOM 491 CD LYS A 32 7.751 9.182 -10.867 1.00 0.00 C ATOM 492 CE LYS A 32 8.908 8.635 -11.705 1.00 0.00 C ATOM 493 NZ LYS A 32 9.826 9.750 -12.072 1.00 0.00 N ATOM 0 H LYS A 32 7.356 6.886 -7.967 1.00 0.00 H new ATOM 0 HA LYS A 32 8.056 9.174 -6.251 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.942 10.313 -8.607 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.232 9.167 -8.304 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.245 7.484 -9.626 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.620 8.093 -9.383 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.817 9.103 -11.423 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.909 10.240 -10.657 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.450 7.874 -11.144 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.524 8.155 -12.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.613 9.379 -12.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.305 10.461 -12.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.202 10.189 -11.207 1.00 0.00 H new ATOM 507 N ASN A 33 5.081 8.702 -6.641 1.00 0.00 N ATOM 508 CA ASN A 33 3.702 9.262 -6.543 1.00 0.00 C ATOM 509 C ASN A 33 3.222 9.156 -5.097 1.00 0.00 C ATOM 510 O ASN A 33 2.523 10.015 -4.598 1.00 0.00 O ATOM 511 CB ASN A 33 2.755 8.474 -7.456 1.00 0.00 C ATOM 512 CG ASN A 33 2.487 7.095 -6.848 1.00 0.00 C ATOM 513 OD1 ASN A 33 1.749 6.975 -5.890 1.00 0.00 O ATOM 514 ND2 ASN A 33 3.060 6.044 -7.367 1.00 0.00 N ATOM 0 H ASN A 33 5.169 7.718 -6.387 1.00 0.00 H new ATOM 0 HA ASN A 33 3.710 10.307 -6.854 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.818 9.016 -7.580 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.195 8.366 -8.448 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.889 5.121 -6.969 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.679 6.146 -8.171 1.00 0.00 H new ATOM 521 N GLN A 34 3.596 8.105 -4.420 1.00 0.00 N ATOM 522 CA GLN A 34 3.169 7.934 -3.005 1.00 0.00 C ATOM 523 C GLN A 34 4.044 8.805 -2.107 1.00 0.00 C ATOM 524 O GLN A 34 3.563 9.679 -1.412 1.00 0.00 O ATOM 525 CB GLN A 34 3.329 6.469 -2.606 1.00 0.00 C ATOM 526 CG GLN A 34 1.984 5.754 -2.745 1.00 0.00 C ATOM 527 CD GLN A 34 1.938 4.556 -1.796 1.00 0.00 C ATOM 528 OE1 GLN A 34 1.406 3.438 -2.204 1.00 0.00 O flip ATOM 529 NE2 GLN A 34 2.394 4.638 -0.672 1.00 0.00 N flip ATOM 0 H GLN A 34 4.181 7.355 -4.789 1.00 0.00 H new ATOM 0 HA GLN A 34 2.126 8.230 -2.895 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.076 5.988 -3.238 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.687 6.398 -1.579 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.170 6.442 -2.517 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.842 5.422 -3.773 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.810 5.513 -0.353 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.360 3.832 -0.048 1.00 0.00 H new ATOM 538 N GLY A 35 5.329 8.578 -2.119 1.00 0.00 N ATOM 539 CA GLY A 35 6.238 9.399 -1.271 1.00 0.00 C ATOM 540 C GLY A 35 6.586 8.639 0.012 1.00 0.00 C ATOM 541 O GLY A 35 7.434 9.054 0.776 1.00 0.00 O ATOM 0 H GLY A 35 5.788 7.860 -2.679 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.148 9.635 -1.822 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.760 10.347 -1.024 1.00 0.00 H new ATOM 545 N GLY A 36 5.944 7.529 0.257 1.00 0.00 N ATOM 546 CA GLY A 36 6.249 6.755 1.494 1.00 0.00 C ATOM 547 C GLY A 36 7.741 6.414 1.525 1.00 0.00 C ATOM 548 O GLY A 36 8.339 6.110 0.513 1.00 0.00 O ATOM 0 H GLY A 36 5.224 7.126 -0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.979 7.336 2.376 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.655 5.841 1.520 1.00 0.00 H new ATOM 552 N SER A 37 8.347 6.461 2.680 1.00 0.00 N ATOM 553 CA SER A 37 9.798 6.137 2.774 1.00 0.00 C ATOM 554 C SER A 37 9.993 4.976 3.749 1.00 0.00 C ATOM 555 O SER A 37 11.077 4.745 4.246 1.00 0.00 O ATOM 556 CB SER A 37 10.565 7.363 3.276 1.00 0.00 C ATOM 557 OG SER A 37 9.886 7.915 4.397 1.00 0.00 O ATOM 0 H SER A 37 7.900 6.710 3.562 1.00 0.00 H new ATOM 0 HA SER A 37 10.174 5.855 1.791 1.00 0.00 H new ATOM 0 HB2 SER A 37 11.581 7.082 3.554 1.00 0.00 H new ATOM 0 HB3 SER A 37 10.645 8.106 2.483 1.00 0.00 H new ATOM 0 HG SER A 37 10.375 8.699 4.722 1.00 0.00 H new ATOM 563 N TYR A 38 8.949 4.244 4.026 1.00 0.00 N ATOM 564 CA TYR A 38 9.069 3.098 4.971 1.00 0.00 C ATOM 565 C TYR A 38 7.868 2.168 4.793 1.00 0.00 C ATOM 566 O TYR A 38 6.812 2.582 4.357 1.00 0.00 O ATOM 567 CB TYR A 38 9.093 3.626 6.408 1.00 0.00 C ATOM 568 CG TYR A 38 10.027 2.784 7.240 1.00 0.00 C ATOM 569 CD1 TYR A 38 11.412 2.887 7.062 1.00 0.00 C ATOM 570 CD2 TYR A 38 9.507 1.899 8.190 1.00 0.00 C ATOM 571 CE1 TYR A 38 12.276 2.102 7.836 1.00 0.00 C ATOM 572 CE2 TYR A 38 10.371 1.115 8.963 1.00 0.00 C ATOM 573 CZ TYR A 38 11.755 1.216 8.786 1.00 0.00 C ATOM 574 OH TYR A 38 12.607 0.443 9.548 1.00 0.00 O ATOM 0 H TYR A 38 8.017 4.390 3.638 1.00 0.00 H new ATOM 0 HA TYR A 38 9.989 2.550 4.767 1.00 0.00 H new ATOM 0 HB2 TYR A 38 9.418 4.666 6.419 1.00 0.00 H new ATOM 0 HB3 TYR A 38 8.089 3.601 6.832 1.00 0.00 H new ATOM 0 HD1 TYR A 38 11.814 3.571 6.329 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.439 1.821 8.327 1.00 0.00 H new ATOM 0 HE1 TYR A 38 13.344 2.180 7.700 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.969 0.432 9.696 1.00 0.00 H new ATOM 0 HH TYR A 38 12.083 -0.116 10.159 1.00 0.00 H new ATOM 584 N GLY A 39 8.013 0.916 5.132 1.00 0.00 N ATOM 585 CA GLY A 39 6.870 -0.026 4.981 1.00 0.00 C ATOM 586 C GLY A 39 7.359 -1.356 4.406 1.00 0.00 C ATOM 587 O GLY A 39 8.356 -1.416 3.717 1.00 0.00 O ATOM 0 H GLY A 39 8.870 0.507 5.505 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.395 -0.191 5.948 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.115 0.408 4.325 1.00 0.00 H new ATOM 591 N TYR A 40 6.659 -2.424 4.685 1.00 0.00 N ATOM 592 CA TYR A 40 7.076 -3.754 4.155 1.00 0.00 C ATOM 593 C TYR A 40 5.887 -4.711 4.197 1.00 0.00 C ATOM 594 O TYR A 40 4.765 -4.312 4.440 1.00 0.00 O ATOM 595 CB TYR A 40 8.209 -4.321 5.015 1.00 0.00 C ATOM 596 CG TYR A 40 7.914 -4.066 6.476 1.00 0.00 C ATOM 597 CD1 TYR A 40 7.132 -4.976 7.204 1.00 0.00 C ATOM 598 CD2 TYR A 40 8.421 -2.924 7.103 1.00 0.00 C ATOM 599 CE1 TYR A 40 6.862 -4.739 8.557 1.00 0.00 C ATOM 600 CE2 TYR A 40 8.151 -2.688 8.456 1.00 0.00 C ATOM 601 CZ TYR A 40 7.370 -3.595 9.181 1.00 0.00 C ATOM 602 OH TYR A 40 7.105 -3.361 10.514 1.00 0.00 O ATOM 0 H TYR A 40 5.815 -2.432 5.258 1.00 0.00 H new ATOM 0 HA TYR A 40 7.422 -3.640 3.128 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.314 -5.391 4.836 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.156 -3.857 4.739 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.739 -5.858 6.721 1.00 0.00 H new ATOM 0 HD2 TYR A 40 9.022 -2.223 6.543 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.262 -5.439 9.119 1.00 0.00 H new ATOM 0 HE2 TYR A 40 8.545 -1.807 8.940 1.00 0.00 H new ATOM 0 HH TYR A 40 6.663 -4.145 10.902 1.00 0.00 H new ATOM 612 N CYS A 41 6.124 -5.972 3.969 1.00 0.00 N ATOM 613 CA CYS A 41 5.010 -6.960 4.001 1.00 0.00 C ATOM 614 C CYS A 41 4.793 -7.422 5.446 1.00 0.00 C ATOM 615 O CYS A 41 5.565 -8.192 5.983 1.00 0.00 O ATOM 616 CB CYS A 41 5.368 -8.161 3.117 1.00 0.00 C ATOM 617 SG CYS A 41 3.923 -9.239 2.922 1.00 0.00 S ATOM 0 H CYS A 41 7.043 -6.362 3.761 1.00 0.00 H new ATOM 0 HA CYS A 41 4.095 -6.501 3.625 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.709 -7.816 2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.191 -8.719 3.563 1.00 0.00 H new ATOM 622 N TYR A 42 3.750 -6.954 6.083 1.00 0.00 N ATOM 623 CA TYR A 42 3.491 -7.366 7.487 1.00 0.00 C ATOM 624 C TYR A 42 2.649 -8.634 7.491 1.00 0.00 C ATOM 625 O TYR A 42 1.449 -8.591 7.677 1.00 0.00 O ATOM 626 CB TYR A 42 2.753 -6.259 8.220 1.00 0.00 C ATOM 627 CG TYR A 42 3.377 -6.056 9.582 1.00 0.00 C ATOM 628 CD1 TYR A 42 3.310 -7.076 10.539 1.00 0.00 C ATOM 629 CD2 TYR A 42 4.024 -4.851 9.887 1.00 0.00 C ATOM 630 CE1 TYR A 42 3.889 -6.892 11.800 1.00 0.00 C ATOM 631 CE2 TYR A 42 4.602 -4.669 11.149 1.00 0.00 C ATOM 632 CZ TYR A 42 4.535 -5.688 12.105 1.00 0.00 C ATOM 633 OH TYR A 42 5.105 -5.507 13.349 1.00 0.00 O ATOM 0 H TYR A 42 3.069 -6.305 5.688 1.00 0.00 H new ATOM 0 HA TYR A 42 4.439 -7.556 7.991 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.799 -5.334 7.645 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.699 -6.517 8.325 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.811 -8.005 10.304 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.077 -4.064 9.149 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.837 -7.679 12.538 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.100 -3.740 11.385 1.00 0.00 H new ATOM 0 HH TYR A 42 5.513 -4.617 13.396 1.00 0.00 H new ATOM 643 N ALA A 43 3.281 -9.758 7.270 1.00 0.00 N ATOM 644 CA ALA A 43 2.558 -11.057 7.238 1.00 0.00 C ATOM 645 C ALA A 43 2.009 -11.272 5.846 1.00 0.00 C ATOM 646 O ALA A 43 2.348 -12.218 5.165 1.00 0.00 O ATOM 647 CB ALA A 43 1.411 -11.054 8.255 1.00 0.00 C ATOM 0 H ALA A 43 4.286 -9.827 7.108 1.00 0.00 H new ATOM 0 HA ALA A 43 3.245 -11.863 7.497 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.891 -12.011 8.220 1.00 0.00 H new ATOM 0 HB2 ALA A 43 1.813 -10.896 9.256 1.00 0.00 H new ATOM 0 HB3 ALA A 43 0.713 -10.253 8.013 1.00 0.00 H new ATOM 653 N PHE A 44 1.181 -10.384 5.422 1.00 0.00 N ATOM 654 CA PHE A 44 0.581 -10.485 4.061 1.00 0.00 C ATOM 655 C PHE A 44 -0.023 -9.133 3.662 1.00 0.00 C ATOM 656 O PHE A 44 -0.891 -9.063 2.814 1.00 0.00 O ATOM 657 CB PHE A 44 -0.530 -11.547 4.065 1.00 0.00 C ATOM 658 CG PHE A 44 0.063 -12.907 4.344 1.00 0.00 C ATOM 659 CD1 PHE A 44 0.568 -13.677 3.292 1.00 0.00 C ATOM 660 CD2 PHE A 44 0.116 -13.392 5.658 1.00 0.00 C ATOM 661 CE1 PHE A 44 1.125 -14.936 3.551 1.00 0.00 C ATOM 662 CE2 PHE A 44 0.675 -14.650 5.917 1.00 0.00 C ATOM 663 CZ PHE A 44 1.178 -15.421 4.863 1.00 0.00 C ATOM 0 H PHE A 44 0.881 -9.572 5.962 1.00 0.00 H new ATOM 0 HA PHE A 44 1.357 -10.766 3.349 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.276 -11.303 4.822 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.042 -11.554 3.103 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.529 -13.301 2.280 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.274 -12.796 6.470 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.513 -15.532 2.739 1.00 0.00 H new ATOM 0 HE2 PHE A 44 0.718 -15.025 6.929 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.608 -16.392 5.062 1.00 0.00 H new ATOM 673 N ALA A 45 0.418 -8.054 4.264 1.00 0.00 N ATOM 674 CA ALA A 45 -0.157 -6.723 3.898 1.00 0.00 C ATOM 675 C ALA A 45 0.976 -5.727 3.647 1.00 0.00 C ATOM 676 O ALA A 45 2.121 -6.010 3.893 1.00 0.00 O ATOM 677 CB ALA A 45 -1.042 -6.219 5.039 1.00 0.00 C ATOM 0 H ALA A 45 1.141 -8.037 4.983 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.756 -6.822 2.993 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.461 -5.249 4.773 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.851 -6.929 5.213 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.445 -6.120 5.946 1.00 0.00 H new ATOM 683 N CYS A 46 0.665 -4.561 3.154 1.00 0.00 N ATOM 684 CA CYS A 46 1.740 -3.563 2.892 1.00 0.00 C ATOM 685 C CYS A 46 1.568 -2.362 3.827 1.00 0.00 C ATOM 686 O CYS A 46 0.747 -1.495 3.599 1.00 0.00 O ATOM 687 CB CYS A 46 1.665 -3.100 1.434 1.00 0.00 C ATOM 688 SG CYS A 46 2.548 -4.280 0.377 1.00 0.00 S ATOM 0 H CYS A 46 -0.281 -4.257 2.922 1.00 0.00 H new ATOM 0 HA CYS A 46 2.712 -4.022 3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.624 -3.022 1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.104 -2.107 1.334 1.00 0.00 H new ATOM 693 N TRP A 47 2.344 -2.305 4.874 1.00 0.00 N ATOM 694 CA TRP A 47 2.242 -1.163 5.827 1.00 0.00 C ATOM 695 C TRP A 47 3.235 -0.081 5.405 1.00 0.00 C ATOM 696 O TRP A 47 4.330 -0.375 4.986 1.00 0.00 O ATOM 697 CB TRP A 47 2.584 -1.655 7.236 1.00 0.00 C ATOM 698 CG TRP A 47 2.438 -0.536 8.213 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.408 0.354 8.528 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.276 -0.175 9.010 1.00 0.00 C ATOM 701 NE1 TRP A 47 2.912 1.240 9.470 1.00 0.00 N ATOM 702 CE2 TRP A 47 1.601 0.953 9.799 1.00 0.00 C ATOM 703 CE3 TRP A 47 -0.019 -0.713 9.124 1.00 0.00 C ATOM 704 CZ2 TRP A 47 0.677 1.527 10.669 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.953 -0.136 10.001 1.00 0.00 C ATOM 706 CH2 TRP A 47 -0.604 0.982 10.773 1.00 0.00 C ATOM 0 H TRP A 47 3.048 -3.004 5.112 1.00 0.00 H new ATOM 0 HA TRP A 47 1.231 -0.756 5.822 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.927 -2.479 7.513 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.604 -2.039 7.259 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.405 0.371 8.113 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.448 2.009 9.871 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.297 -1.574 8.534 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 0.950 2.389 11.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.945 -0.556 10.081 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.325 1.420 11.447 1.00 0.00 H new ATOM 717 N CYS A 48 2.865 1.169 5.502 1.00 0.00 N ATOM 718 CA CYS A 48 3.810 2.250 5.089 1.00 0.00 C ATOM 719 C CYS A 48 3.595 3.495 5.955 1.00 0.00 C ATOM 720 O CYS A 48 2.640 3.590 6.702 1.00 0.00 O ATOM 721 CB CYS A 48 3.566 2.607 3.617 1.00 0.00 C ATOM 722 SG CYS A 48 4.610 1.572 2.558 1.00 0.00 S ATOM 0 H CYS A 48 1.959 1.487 5.846 1.00 0.00 H new ATOM 0 HA CYS A 48 4.833 1.897 5.218 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.516 2.458 3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.789 3.660 3.446 1.00 0.00 H new ATOM 727 N GLU A 49 4.479 4.452 5.851 1.00 0.00 N ATOM 728 CA GLU A 49 4.338 5.701 6.656 1.00 0.00 C ATOM 729 C GLU A 49 4.849 6.883 5.834 1.00 0.00 C ATOM 730 O GLU A 49 5.663 6.724 4.947 1.00 0.00 O ATOM 731 CB GLU A 49 5.160 5.589 7.948 1.00 0.00 C ATOM 732 CG GLU A 49 5.296 4.122 8.354 1.00 0.00 C ATOM 733 CD GLU A 49 5.739 4.037 9.814 1.00 0.00 C ATOM 734 OE1 GLU A 49 5.053 4.594 10.654 1.00 0.00 O ATOM 735 OE2 GLU A 49 6.757 3.414 10.068 1.00 0.00 O ATOM 0 H GLU A 49 5.296 4.422 5.241 1.00 0.00 H new ATOM 0 HA GLU A 49 3.289 5.849 6.913 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.147 6.027 7.800 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.677 6.153 8.746 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.345 3.607 8.221 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.022 3.622 7.713 1.00 0.00 H new ATOM 742 N GLY A 50 4.382 8.065 6.118 1.00 0.00 N ATOM 743 CA GLY A 50 4.847 9.251 5.346 1.00 0.00 C ATOM 744 C GLY A 50 4.063 9.347 4.039 1.00 0.00 C ATOM 745 O GLY A 50 4.609 9.641 2.995 1.00 0.00 O ATOM 0 H GLY A 50 3.699 8.262 6.850 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.707 10.158 5.934 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.914 9.167 5.137 1.00 0.00 H new ATOM 749 N LEU A 51 2.784 9.102 4.091 1.00 0.00 N ATOM 750 CA LEU A 51 1.959 9.177 2.853 1.00 0.00 C ATOM 751 C LEU A 51 1.183 10.504 2.836 1.00 0.00 C ATOM 752 O LEU A 51 0.298 10.706 3.645 1.00 0.00 O ATOM 753 CB LEU A 51 0.964 8.009 2.839 1.00 0.00 C ATOM 754 CG LEU A 51 1.593 6.803 2.137 1.00 0.00 C ATOM 755 CD1 LEU A 51 3.025 6.595 2.644 1.00 0.00 C ATOM 756 CD2 LEU A 51 0.765 5.552 2.437 1.00 0.00 C ATOM 0 H LEU A 51 2.273 8.853 4.938 1.00 0.00 H new ATOM 0 HA LEU A 51 2.606 9.121 1.978 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.686 7.744 3.859 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.049 8.304 2.325 1.00 0.00 H new ATOM 0 HG LEU A 51 1.613 6.983 1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.468 5.735 2.141 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.619 7.484 2.433 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.008 6.417 3.719 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.211 4.692 1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.746 5.378 3.513 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.253 5.694 2.074 1.00 0.00 H new ATOM 768 N PRO A 52 1.538 11.375 1.913 1.00 0.00 N ATOM 769 CA PRO A 52 0.880 12.681 1.788 1.00 0.00 C ATOM 770 C PRO A 52 -0.625 12.495 1.572 1.00 0.00 C ATOM 771 O PRO A 52 -1.076 11.458 1.127 1.00 0.00 O ATOM 772 CB PRO A 52 1.531 13.340 0.560 1.00 0.00 C ATOM 773 CG PRO A 52 2.630 12.366 0.036 1.00 0.00 C ATOM 774 CD PRO A 52 2.609 11.121 0.940 1.00 0.00 C ATOM 0 HA PRO A 52 0.996 13.292 2.683 1.00 0.00 H new ATOM 0 HB2 PRO A 52 0.787 13.530 -0.213 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.967 14.303 0.827 1.00 0.00 H new ATOM 0 HG2 PRO A 52 2.437 12.091 -1.001 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.610 12.843 0.062 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.412 10.218 0.363 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.568 10.978 1.437 1.00 0.00 H new ATOM 782 N GLU A 53 -1.402 13.492 1.886 1.00 0.00 N ATOM 783 CA GLU A 53 -2.875 13.381 1.704 1.00 0.00 C ATOM 784 C GLU A 53 -3.189 13.041 0.247 1.00 0.00 C ATOM 785 O GLU A 53 -4.248 12.540 -0.070 1.00 0.00 O ATOM 786 CB GLU A 53 -3.528 14.716 2.062 1.00 0.00 C ATOM 787 CG GLU A 53 -2.707 15.861 1.463 1.00 0.00 C ATOM 788 CD GLU A 53 -3.549 16.609 0.426 1.00 0.00 C ATOM 789 OE1 GLU A 53 -3.729 16.077 -0.657 1.00 0.00 O ATOM 790 OE2 GLU A 53 -4.001 17.700 0.734 1.00 0.00 O ATOM 0 H GLU A 53 -1.079 14.383 2.263 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.262 12.594 2.351 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.549 14.748 1.681 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.588 14.825 3.145 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.390 16.545 2.250 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.803 15.469 0.998 1.00 0.00 H new ATOM 797 N SER A 54 -2.277 13.322 -0.641 1.00 0.00 N ATOM 798 CA SER A 54 -2.520 13.030 -2.081 1.00 0.00 C ATOM 799 C SER A 54 -2.794 11.534 -2.282 1.00 0.00 C ATOM 800 O SER A 54 -3.611 11.150 -3.095 1.00 0.00 O ATOM 801 CB SER A 54 -1.286 13.433 -2.888 1.00 0.00 C ATOM 802 OG SER A 54 -1.131 14.846 -2.834 1.00 0.00 O ATOM 0 H SER A 54 -1.372 13.742 -0.431 1.00 0.00 H new ATOM 0 HA SER A 54 -3.389 13.595 -2.419 1.00 0.00 H new ATOM 0 HB2 SER A 54 -0.399 12.943 -2.487 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.391 13.106 -3.923 1.00 0.00 H new ATOM 0 HG SER A 54 -0.340 15.108 -3.349 1.00 0.00 H new ATOM 808 N THR A 55 -2.114 10.690 -1.559 1.00 0.00 N ATOM 809 CA THR A 55 -2.335 9.222 -1.722 1.00 0.00 C ATOM 810 C THR A 55 -3.242 8.698 -0.593 1.00 0.00 C ATOM 811 O THR A 55 -2.807 8.583 0.536 1.00 0.00 O ATOM 812 CB THR A 55 -0.990 8.499 -1.658 1.00 0.00 C ATOM 813 OG1 THR A 55 -0.232 8.802 -2.826 1.00 0.00 O ATOM 814 CG2 THR A 55 -1.228 6.991 -1.573 1.00 0.00 C ATOM 0 H THR A 55 -1.415 10.950 -0.863 1.00 0.00 H new ATOM 0 HA THR A 55 -2.813 9.037 -2.684 1.00 0.00 H new ATOM 0 HB THR A 55 -0.439 8.828 -0.777 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.170 8.004 -3.392 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.270 6.473 -1.527 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.806 6.764 -0.677 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.778 6.659 -2.454 1.00 0.00 H new ATOM 822 N PRO A 56 -4.477 8.392 -0.929 1.00 0.00 N ATOM 823 CA PRO A 56 -5.445 7.880 0.052 1.00 0.00 C ATOM 824 C PRO A 56 -4.977 6.525 0.599 1.00 0.00 C ATOM 825 O PRO A 56 -3.905 6.053 0.276 1.00 0.00 O ATOM 826 CB PRO A 56 -6.754 7.715 -0.729 1.00 0.00 C ATOM 827 CG PRO A 56 -6.470 8.119 -2.207 1.00 0.00 C ATOM 828 CD PRO A 56 -4.992 8.537 -2.295 1.00 0.00 C ATOM 0 HA PRO A 56 -5.559 8.548 0.905 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -7.106 6.685 -0.674 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -7.537 8.343 -0.303 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -6.673 7.285 -2.879 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -7.120 8.939 -2.512 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -4.443 7.905 -2.993 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.892 9.563 -2.648 1.00 0.00 H new ATOM 836 N THR A 57 -5.774 5.898 1.424 1.00 0.00 N ATOM 837 CA THR A 57 -5.378 4.577 1.991 1.00 0.00 C ATOM 838 C THR A 57 -6.591 3.924 2.657 1.00 0.00 C ATOM 839 O THR A 57 -7.662 4.495 2.716 1.00 0.00 O ATOM 840 CB THR A 57 -4.273 4.779 3.035 1.00 0.00 C ATOM 841 OG1 THR A 57 -4.526 5.968 3.767 1.00 0.00 O ATOM 842 CG2 THR A 57 -2.920 4.886 2.335 1.00 0.00 C ATOM 0 H THR A 57 -6.683 6.245 1.729 1.00 0.00 H new ATOM 0 HA THR A 57 -5.011 3.934 1.191 1.00 0.00 H new ATOM 0 HB THR A 57 -4.259 3.929 3.717 1.00 0.00 H new ATOM 0 HG1 THR A 57 -3.821 6.097 4.436 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.136 5.030 3.079 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.726 3.971 1.776 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.931 5.734 1.651 1.00 0.00 H new ATOM 850 N TYR A 58 -6.427 2.733 3.166 1.00 0.00 N ATOM 851 CA TYR A 58 -7.567 2.042 3.833 1.00 0.00 C ATOM 852 C TYR A 58 -7.597 2.437 5.316 1.00 0.00 C ATOM 853 O TYR A 58 -6.562 2.680 5.903 1.00 0.00 O ATOM 854 CB TYR A 58 -7.388 0.526 3.714 1.00 0.00 C ATOM 855 CG TYR A 58 -8.577 -0.063 2.991 1.00 0.00 C ATOM 856 CD1 TYR A 58 -9.137 0.615 1.902 1.00 0.00 C ATOM 857 CD2 TYR A 58 -9.120 -1.283 3.412 1.00 0.00 C ATOM 858 CE1 TYR A 58 -10.242 0.074 1.234 1.00 0.00 C ATOM 859 CE2 TYR A 58 -10.224 -1.825 2.743 1.00 0.00 C ATOM 860 CZ TYR A 58 -10.786 -1.146 1.654 1.00 0.00 C ATOM 861 OH TYR A 58 -11.876 -1.677 0.998 1.00 0.00 O ATOM 0 H TYR A 58 -5.552 2.209 3.149 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.502 2.334 3.355 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.470 0.298 3.173 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -7.293 0.081 4.704 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.717 1.555 1.577 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -8.687 -1.806 4.252 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.675 0.598 0.395 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.642 -2.767 3.066 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.782 -1.529 0.034 1.00 0.00 H new ATOM 871 N PRO A 59 -8.780 2.471 5.887 1.00 0.00 N ATOM 872 CA PRO A 59 -10.039 2.277 5.145 1.00 0.00 C ATOM 873 C PRO A 59 -10.274 3.446 4.179 1.00 0.00 C ATOM 874 O PRO A 59 -9.987 4.586 4.485 1.00 0.00 O ATOM 875 CB PRO A 59 -11.132 2.255 6.224 1.00 0.00 C ATOM 876 CG PRO A 59 -10.442 2.543 7.593 1.00 0.00 C ATOM 877 CD PRO A 59 -8.934 2.698 7.325 1.00 0.00 C ATOM 0 HA PRO A 59 -10.028 1.365 4.547 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -11.894 3.005 6.013 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -11.633 1.287 6.243 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.847 3.449 8.044 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.626 1.729 8.294 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.583 3.690 7.608 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.354 1.978 7.903 1.00 0.00 H new ATOM 885 N LEU A 60 -10.788 3.166 3.013 1.00 0.00 N ATOM 886 CA LEU A 60 -11.033 4.254 2.026 1.00 0.00 C ATOM 887 C LEU A 60 -12.522 4.302 1.663 1.00 0.00 C ATOM 888 O LEU A 60 -12.932 3.752 0.662 1.00 0.00 O ATOM 889 CB LEU A 60 -10.214 3.985 0.761 1.00 0.00 C ATOM 890 CG LEU A 60 -10.565 5.023 -0.304 1.00 0.00 C ATOM 891 CD1 LEU A 60 -9.344 5.901 -0.582 1.00 0.00 C ATOM 892 CD2 LEU A 60 -10.984 4.310 -1.594 1.00 0.00 C ATOM 0 H LEU A 60 -11.049 2.230 2.701 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.737 5.208 2.462 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -9.149 4.028 0.989 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -10.420 2.982 0.388 1.00 0.00 H new ATOM 0 HG LEU A 60 -11.387 5.644 0.052 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.594 6.642 -1.342 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.044 6.409 0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.522 5.279 -0.938 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -11.234 5.050 -2.354 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.162 3.689 -1.950 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -11.854 3.683 -1.397 1.00 0.00 H new ATOM 904 N PRO A 61 -13.291 4.960 2.495 1.00 0.00 N ATOM 905 CA PRO A 61 -14.735 5.089 2.278 1.00 0.00 C ATOM 906 C PRO A 61 -14.990 5.880 0.989 1.00 0.00 C ATOM 907 O PRO A 61 -14.930 7.093 0.975 1.00 0.00 O ATOM 908 CB PRO A 61 -15.251 5.869 3.496 1.00 0.00 C ATOM 909 CG PRO A 61 -14.019 6.203 4.391 1.00 0.00 C ATOM 910 CD PRO A 61 -12.777 5.612 3.704 1.00 0.00 C ATOM 0 HA PRO A 61 -15.233 4.125 2.174 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -15.756 6.782 3.181 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -15.979 5.277 4.051 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -13.914 7.281 4.512 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -14.143 5.781 5.388 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -12.054 6.390 3.457 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -12.268 4.898 4.352 1.00 0.00 H new ATOM 918 N ASN A 62 -15.264 5.207 -0.096 1.00 0.00 N ATOM 919 CA ASN A 62 -15.508 5.936 -1.373 1.00 0.00 C ATOM 920 C ASN A 62 -16.017 4.964 -2.439 1.00 0.00 C ATOM 921 O ASN A 62 -16.924 5.271 -3.188 1.00 0.00 O ATOM 922 CB ASN A 62 -14.198 6.569 -1.845 1.00 0.00 C ATOM 923 CG ASN A 62 -14.395 7.182 -3.232 1.00 0.00 C ATOM 924 OD1 ASN A 62 -14.762 8.335 -3.354 1.00 0.00 O ATOM 925 ND2 ASN A 62 -14.168 6.456 -4.290 1.00 0.00 N ATOM 0 H ASN A 62 -15.329 4.191 -0.153 1.00 0.00 H new ATOM 0 HA ASN A 62 -16.257 6.711 -1.211 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -13.878 7.336 -1.140 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -13.410 5.817 -1.877 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -14.298 6.855 -5.220 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -13.860 5.489 -4.188 1.00 0.00 H new ATOM 932 N LYS A 63 -15.441 3.797 -2.522 1.00 0.00 N ATOM 933 CA LYS A 63 -15.899 2.816 -3.549 1.00 0.00 C ATOM 934 C LYS A 63 -16.638 1.663 -2.869 1.00 0.00 C ATOM 935 O LYS A 63 -17.209 1.817 -1.808 1.00 0.00 O ATOM 936 CB LYS A 63 -14.689 2.266 -4.308 1.00 0.00 C ATOM 937 CG LYS A 63 -15.049 2.088 -5.785 1.00 0.00 C ATOM 938 CD LYS A 63 -13.972 1.243 -6.471 1.00 0.00 C ATOM 939 CE LYS A 63 -14.435 0.860 -7.877 1.00 0.00 C ATOM 940 NZ LYS A 63 -14.171 1.991 -8.811 1.00 0.00 N ATOM 0 H LYS A 63 -14.676 3.480 -1.927 1.00 0.00 H new ATOM 0 HA LYS A 63 -16.571 3.315 -4.247 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -13.844 2.947 -4.208 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -14.381 1.312 -3.880 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -16.021 1.604 -5.878 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -15.129 3.060 -6.271 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.038 1.802 -6.525 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.773 0.345 -5.886 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -13.910 -0.034 -8.214 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -15.498 0.621 -7.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -14.486 1.732 -9.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -14.691 2.833 -8.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -13.152 2.198 -8.826 1.00 0.00 H new ATOM 954 N SER A 64 -16.632 0.507 -3.475 1.00 0.00 N ATOM 955 CA SER A 64 -17.336 -0.658 -2.869 1.00 0.00 C ATOM 956 C SER A 64 -16.665 -1.955 -3.331 1.00 0.00 C ATOM 957 O SER A 64 -17.187 -2.672 -4.164 1.00 0.00 O ATOM 958 CB SER A 64 -18.801 -0.652 -3.306 1.00 0.00 C ATOM 959 OG SER A 64 -18.924 0.057 -4.535 1.00 0.00 O ATOM 0 H SER A 64 -16.169 0.319 -4.364 1.00 0.00 H new ATOM 0 HA SER A 64 -17.284 -0.591 -1.782 1.00 0.00 H new ATOM 0 HB2 SER A 64 -19.161 -1.674 -3.425 1.00 0.00 H new ATOM 0 HB3 SER A 64 -19.419 -0.184 -2.540 1.00 0.00 H new ATOM 0 HG SER A 64 -19.862 0.061 -4.818 1.00 0.00 H new ATOM 965 N CYS A 65 -15.512 -2.260 -2.798 1.00 0.00 N ATOM 966 CA CYS A 65 -14.804 -3.510 -3.205 1.00 0.00 C ATOM 967 C CYS A 65 -15.603 -4.727 -2.732 1.00 0.00 C ATOM 968 O CYS A 65 -15.819 -5.617 -3.535 1.00 0.00 O ATOM 969 CB CYS A 65 -13.409 -3.536 -2.571 1.00 0.00 C ATOM 970 SG CYS A 65 -12.474 -4.945 -3.220 1.00 0.00 S ATOM 971 OXT CYS A 65 -15.987 -4.745 -1.574 1.00 0.00 O ATOM 0 H CYS A 65 -15.029 -1.697 -2.098 1.00 0.00 H new ATOM 0 HA CYS A 65 -14.710 -3.537 -4.291 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.883 -2.606 -2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -13.492 -3.610 -1.487 1.00 0.00 H new