USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 471 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 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 52 TYR OH : rot 130:sc= -1.27 USER MOD Single : A 1 MET CE :methyl -168:sc= -9.38! (180deg=-10.1!) USER MOD Single : A 1 MET N :NH3+ -144:sc= 0.031 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -56:sc= 1.14 USER MOD Single : A 12 HIS : no HD1:sc= -1.46! K(o=-1.5!,f=-0.25) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.495 USER MOD Single : A 18 SER OG : rot 180:sc= 0.545 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.29 K(o=-1.3,f=-3) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -2.05! C(o=-2.1!,f=-1.8!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.163! USER MOD Single : A 50 ASN : amide:sc= -19! C(o=-19!,f=-15!) USER MOD Single : A 53 ASN : amide:sc= -18.1! C(o=-18!,f=-13!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 60:sc= 0.933 USER MOD Single : A 58 THR OG1 : rot -99:sc= -0.303 USER MOD Single : A 59 ASN : amide:sc= -3.39! C(o=-3.4!,f=-4.9!) USER MOD Single : A 62 ASN : amide:sc= -22.8! C(o=-23!,f=-28!) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0.0312 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.730 14.414 -9.388 1.00 0.00 N ATOM 2 CA MET A 1 -9.577 13.524 -10.224 1.00 0.00 C ATOM 3 C MET A 1 -10.356 12.536 -9.361 1.00 0.00 C ATOM 4 O MET A 1 -10.430 12.687 -8.142 1.00 0.00 O ATOM 5 CB MET A 1 -8.676 12.773 -11.205 1.00 0.00 C ATOM 6 CG MET A 1 -8.520 11.296 -10.880 1.00 0.00 C ATOM 7 SD MET A 1 -8.244 10.997 -9.123 1.00 0.00 S ATOM 8 CE MET A 1 -6.463 10.799 -9.089 1.00 0.00 C ATOM 0 H1 MET A 1 -8.707 15.366 -9.807 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.126 14.468 -8.428 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.764 14.032 -9.343 1.00 0.00 H new ATOM 0 HA MET A 1 -10.303 14.128 -10.769 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.084 12.874 -12.211 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.692 13.241 -11.212 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.414 10.761 -11.200 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.685 10.889 -11.450 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.160 10.400 -8.121 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.158 10.110 -9.877 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.986 11.766 -9.249 1.00 0.00 H new ATOM 20 N GLU A 2 -10.934 11.526 -10.001 1.00 0.00 N ATOM 21 CA GLU A 2 -11.707 10.515 -9.291 1.00 0.00 C ATOM 22 C GLU A 2 -11.094 9.131 -9.473 1.00 0.00 C ATOM 23 O GLU A 2 -10.580 8.803 -10.543 1.00 0.00 O ATOM 24 CB GLU A 2 -13.156 10.512 -9.781 1.00 0.00 C ATOM 25 CG GLU A 2 -14.150 11.004 -8.743 1.00 0.00 C ATOM 26 CD GLU A 2 -15.518 11.285 -9.335 1.00 0.00 C ATOM 27 OE1 GLU A 2 -15.578 11.821 -10.462 1.00 0.00 O ATOM 28 OE2 GLU A 2 -16.528 10.968 -8.673 1.00 0.00 O ATOM 0 H GLU A 2 -10.882 11.386 -11.010 1.00 0.00 H new ATOM 0 HA GLU A 2 -11.690 10.762 -8.230 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.231 11.139 -10.670 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.427 9.500 -10.081 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.246 10.258 -7.954 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.765 11.912 -8.278 1.00 0.00 H new ATOM 35 N CYS A 3 -11.154 8.322 -8.421 1.00 0.00 N ATOM 36 CA CYS A 3 -10.608 6.970 -8.459 1.00 0.00 C ATOM 37 C CYS A 3 -11.726 5.932 -8.457 1.00 0.00 C ATOM 38 O CYS A 3 -12.908 6.277 -8.436 1.00 0.00 O ATOM 39 CB CYS A 3 -9.681 6.739 -7.265 1.00 0.00 C ATOM 40 SG CYS A 3 -7.983 7.349 -7.513 1.00 0.00 S ATOM 0 H CYS A 3 -11.576 8.580 -7.529 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.037 6.861 -9.381 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.107 7.227 -6.388 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.644 5.671 -7.049 1.00 0.00 H new ATOM 45 N TYR A 4 -11.344 4.659 -8.475 1.00 0.00 N ATOM 46 CA TYR A 4 -12.312 3.568 -8.472 1.00 0.00 C ATOM 47 C TYR A 4 -12.054 2.621 -7.304 1.00 0.00 C ATOM 48 O TYR A 4 -11.099 1.845 -7.319 1.00 0.00 O ATOM 49 CB TYR A 4 -12.246 2.797 -9.791 1.00 0.00 C ATOM 50 CG TYR A 4 -13.535 2.837 -10.581 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.088 4.045 -10.986 1.00 0.00 C ATOM 52 CD2 TYR A 4 -14.200 1.665 -10.923 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.265 4.085 -11.707 1.00 0.00 C ATOM 54 CE2 TYR A 4 -15.378 1.697 -11.644 1.00 0.00 C ATOM 55 CZ TYR A 4 -15.906 2.909 -12.034 1.00 0.00 C ATOM 56 OH TYR A 4 -17.078 2.946 -12.754 1.00 0.00 O ATOM 0 H TYR A 4 -10.370 4.357 -8.492 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.308 3.996 -8.359 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.442 3.207 -10.402 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.989 1.758 -9.583 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.589 4.969 -10.733 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -13.789 0.713 -10.620 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.682 5.033 -12.013 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -15.883 0.777 -11.901 1.00 0.00 H new ATOM 0 HH TYR A 4 -17.400 2.032 -12.902 1.00 0.00 H new ATOM 66 N ARG A 5 -12.910 2.695 -6.290 1.00 0.00 N ATOM 67 CA ARG A 5 -12.774 1.848 -5.111 1.00 0.00 C ATOM 68 C ARG A 5 -13.708 0.645 -5.187 1.00 0.00 C ATOM 69 O ARG A 5 -14.672 0.640 -5.952 1.00 0.00 O ATOM 70 CB ARG A 5 -13.066 2.655 -3.845 1.00 0.00 C ATOM 71 CG ARG A 5 -13.663 4.026 -4.124 1.00 0.00 C ATOM 72 CD ARG A 5 -14.388 4.576 -2.907 1.00 0.00 C ATOM 73 NE ARG A 5 -15.769 4.942 -3.210 1.00 0.00 N ATOM 74 CZ ARG A 5 -16.622 5.413 -2.305 1.00 0.00 C ATOM 75 NH1 ARG A 5 -16.236 5.574 -1.048 1.00 0.00 N ATOM 76 NH2 ARG A 5 -17.862 5.722 -2.658 1.00 0.00 N ATOM 0 H ARG A 5 -13.705 3.333 -6.261 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.748 1.482 -5.076 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.752 2.090 -3.214 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.142 2.778 -3.281 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.872 4.715 -4.420 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.357 3.958 -4.962 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.377 3.831 -2.111 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.855 5.450 -2.532 1.00 0.00 H new ATOM 0 HE ARG A 5 -16.098 4.830 -4.169 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.283 5.337 -0.773 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.892 5.935 -0.355 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -18.163 5.599 -3.625 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -18.515 6.083 -1.963 1.00 0.00 H new ATOM 90 N CYS A 6 -13.413 -0.375 -4.385 1.00 0.00 N ATOM 91 CA CYS A 6 -14.225 -1.585 -4.355 1.00 0.00 C ATOM 92 C CYS A 6 -15.034 -1.666 -3.065 1.00 0.00 C ATOM 93 O CYS A 6 -14.473 -1.682 -1.969 1.00 0.00 O ATOM 94 CB CYS A 6 -13.335 -2.823 -4.490 1.00 0.00 C ATOM 95 SG CYS A 6 -14.220 -4.320 -5.036 1.00 0.00 S ATOM 0 H CYS A 6 -12.617 -0.386 -3.747 1.00 0.00 H new ATOM 0 HA CYS A 6 -14.918 -1.549 -5.195 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.536 -2.607 -5.199 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.862 -3.024 -3.529 1.00 0.00 H new ATOM 100 N GLY A 7 -16.355 -1.713 -3.202 1.00 0.00 N ATOM 101 CA GLY A 7 -17.219 -1.789 -2.039 1.00 0.00 C ATOM 102 C GLY A 7 -17.476 -3.217 -1.598 1.00 0.00 C ATOM 103 O GLY A 7 -17.014 -4.163 -2.235 1.00 0.00 O ATOM 0 H GLY A 7 -16.843 -1.700 -4.098 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.766 -1.234 -1.217 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.169 -1.305 -2.264 1.00 0.00 H new ATOM 107 N VAL A 8 -18.216 -3.372 -0.504 1.00 0.00 N ATOM 108 CA VAL A 8 -18.535 -4.693 0.022 1.00 0.00 C ATOM 109 C VAL A 8 -19.042 -5.616 -1.081 1.00 0.00 C ATOM 110 O VAL A 8 -18.427 -6.643 -1.377 1.00 0.00 O ATOM 111 CB VAL A 8 -19.596 -4.614 1.136 1.00 0.00 C ATOM 112 CG1 VAL A 8 -20.651 -3.572 0.796 1.00 0.00 C ATOM 113 CG2 VAL A 8 -20.234 -5.976 1.363 1.00 0.00 C ATOM 0 H VAL A 8 -18.605 -2.598 0.035 1.00 0.00 H new ATOM 0 HA VAL A 8 -17.612 -5.098 0.437 1.00 0.00 H new ATOM 0 HB VAL A 8 -19.104 -4.311 2.060 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -21.392 -3.530 1.594 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -20.177 -2.596 0.689 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -21.141 -3.842 -0.140 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -20.981 -5.901 2.153 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -20.712 -6.312 0.443 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -19.467 -6.693 1.656 1.00 0.00 H new ATOM 123 N SER A 9 -20.164 -5.245 -1.687 1.00 0.00 N ATOM 124 CA SER A 9 -20.755 -6.039 -2.758 1.00 0.00 C ATOM 125 C SER A 9 -20.627 -5.323 -4.098 1.00 0.00 C ATOM 126 O SER A 9 -21.418 -5.551 -5.013 1.00 0.00 O ATOM 127 CB SER A 9 -22.227 -6.326 -2.459 1.00 0.00 C ATOM 128 OG SER A 9 -22.827 -7.064 -3.509 1.00 0.00 O ATOM 0 H SER A 9 -20.683 -4.398 -1.455 1.00 0.00 H new ATOM 0 HA SER A 9 -20.214 -6.983 -2.816 1.00 0.00 H new ATOM 0 HB2 SER A 9 -22.310 -6.883 -1.526 1.00 0.00 H new ATOM 0 HB3 SER A 9 -22.762 -5.387 -2.318 1.00 0.00 H new ATOM 0 HG SER A 9 -22.719 -6.578 -4.353 1.00 0.00 H new ATOM 134 N GLY A 10 -19.625 -4.456 -4.207 1.00 0.00 N ATOM 135 CA GLY A 10 -19.412 -3.719 -5.439 1.00 0.00 C ATOM 136 C GLY A 10 -17.950 -3.398 -5.676 1.00 0.00 C ATOM 137 O GLY A 10 -17.162 -3.328 -4.732 1.00 0.00 O ATOM 0 H GLY A 10 -18.957 -4.251 -3.464 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -19.794 -4.301 -6.278 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -19.984 -2.792 -5.408 1.00 0.00 H new ATOM 141 N CYS A 11 -17.586 -3.200 -6.938 1.00 0.00 N ATOM 142 CA CYS A 11 -16.207 -2.884 -7.296 1.00 0.00 C ATOM 143 C CYS A 11 -16.160 -1.803 -8.371 1.00 0.00 C ATOM 144 O CYS A 11 -15.158 -1.652 -9.070 1.00 0.00 O ATOM 145 CB CYS A 11 -15.485 -4.140 -7.788 1.00 0.00 C ATOM 146 SG CYS A 11 -13.848 -4.400 -7.031 1.00 0.00 S ATOM 0 H CYS A 11 -18.226 -3.253 -7.731 1.00 0.00 H new ATOM 0 HA CYS A 11 -15.703 -2.509 -6.405 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -16.110 -5.009 -7.584 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -15.368 -4.079 -8.870 1.00 0.00 H new ATOM 151 N HIS A 12 -17.249 -1.053 -8.497 1.00 0.00 N ATOM 152 CA HIS A 12 -17.331 0.014 -9.486 1.00 0.00 C ATOM 153 C HIS A 12 -17.803 1.314 -8.844 1.00 0.00 C ATOM 154 O HIS A 12 -18.735 1.955 -9.326 1.00 0.00 O ATOM 155 CB HIS A 12 -18.279 -0.384 -10.619 1.00 0.00 C ATOM 156 CG HIS A 12 -17.714 -1.427 -11.532 1.00 0.00 C ATOM 157 ND1 HIS A 12 -18.100 -2.750 -11.492 1.00 0.00 N ATOM 158 CD2 HIS A 12 -16.784 -1.337 -12.512 1.00 0.00 C ATOM 159 CE1 HIS A 12 -17.431 -3.429 -12.408 1.00 0.00 C ATOM 160 NE2 HIS A 12 -16.627 -2.595 -13.040 1.00 0.00 N ATOM 0 H HIS A 12 -18.087 -1.165 -7.926 1.00 0.00 H new ATOM 0 HA HIS A 12 -16.334 0.174 -9.896 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -19.210 -0.754 -10.190 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -18.527 0.502 -11.203 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -16.263 -0.443 -12.821 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -17.526 -4.487 -12.606 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -15.992 -2.844 -13.798 1.00 0.00 H new ATOM 169 N LEU A 13 -17.151 1.695 -7.749 1.00 0.00 N ATOM 170 CA LEU A 13 -17.499 2.911 -7.036 1.00 0.00 C ATOM 171 C LEU A 13 -16.552 4.047 -7.408 1.00 0.00 C ATOM 172 O LEU A 13 -15.332 3.902 -7.329 1.00 0.00 O ATOM 173 CB LEU A 13 -17.442 2.657 -5.533 1.00 0.00 C ATOM 174 CG LEU A 13 -18.219 1.431 -5.053 1.00 0.00 C ATOM 175 CD1 LEU A 13 -17.391 0.169 -5.240 1.00 0.00 C ATOM 176 CD2 LEU A 13 -18.621 1.595 -3.595 1.00 0.00 C ATOM 0 H LEU A 13 -16.376 1.174 -7.338 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.511 3.203 -7.318 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.399 2.545 -5.238 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.826 3.537 -5.017 1.00 0.00 H new ATOM 0 HG LEU A 13 -19.125 1.339 -5.652 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -17.959 -0.694 -4.893 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.151 0.045 -6.296 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -16.468 0.251 -4.665 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -19.173 0.714 -3.269 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -17.727 1.711 -2.982 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.251 2.478 -3.488 1.00 0.00 H new ATOM 188 N LYS A 14 -17.121 5.175 -7.817 1.00 0.00 N ATOM 189 CA LYS A 14 -16.331 6.332 -8.208 1.00 0.00 C ATOM 190 C LYS A 14 -16.260 7.355 -7.079 1.00 0.00 C ATOM 191 O LYS A 14 -17.274 7.925 -6.677 1.00 0.00 O ATOM 192 CB LYS A 14 -16.936 6.975 -9.453 1.00 0.00 C ATOM 193 CG LYS A 14 -17.030 8.488 -9.371 1.00 0.00 C ATOM 194 CD LYS A 14 -18.272 9.011 -10.077 1.00 0.00 C ATOM 195 CE LYS A 14 -18.037 9.175 -11.570 1.00 0.00 C ATOM 196 NZ LYS A 14 -18.449 10.522 -12.052 1.00 0.00 N ATOM 0 H LYS A 14 -18.130 5.311 -7.886 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.318 5.995 -8.427 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -16.335 6.703 -10.321 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -17.933 6.566 -9.615 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -17.048 8.796 -8.326 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -16.142 8.933 -9.819 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -19.102 8.324 -9.912 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -18.561 9.970 -9.646 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -16.981 9.018 -11.791 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -18.593 8.410 -12.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -18.273 10.594 -13.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -19.462 10.663 -11.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -17.900 11.252 -11.554 1.00 0.00 H new ATOM 210 N ILE A 15 -15.053 7.584 -6.574 1.00 0.00 N ATOM 211 CA ILE A 15 -14.841 8.540 -5.495 1.00 0.00 C ATOM 212 C ILE A 15 -14.046 9.744 -5.987 1.00 0.00 C ATOM 213 O ILE A 15 -13.106 9.600 -6.764 1.00 0.00 O ATOM 214 CB ILE A 15 -14.096 7.894 -4.311 1.00 0.00 C ATOM 215 CG1 ILE A 15 -13.218 8.927 -3.604 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.258 6.720 -4.793 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.353 8.906 -2.096 1.00 0.00 C ATOM 0 H ILE A 15 -14.204 7.119 -6.896 1.00 0.00 H new ATOM 0 HA ILE A 15 -15.825 8.867 -5.158 1.00 0.00 H new ATOM 0 HB ILE A 15 -14.832 7.524 -3.597 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -12.176 8.749 -3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -13.475 9.921 -3.970 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.737 6.273 -3.946 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -13.906 5.975 -5.254 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.529 7.069 -5.524 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.702 9.665 -1.662 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -14.387 9.114 -1.820 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -13.068 7.924 -1.719 1.00 0.00 H new ATOM 229 N THR A 16 -14.429 10.932 -5.534 1.00 0.00 N ATOM 230 CA THR A 16 -13.743 12.153 -5.937 1.00 0.00 C ATOM 231 C THR A 16 -12.641 12.510 -4.946 1.00 0.00 C ATOM 232 O THR A 16 -12.913 12.979 -3.841 1.00 0.00 O ATOM 233 CB THR A 16 -14.738 13.310 -6.053 1.00 0.00 C ATOM 234 OG1 THR A 16 -15.718 13.031 -7.038 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.085 14.626 -6.414 1.00 0.00 C ATOM 0 H THR A 16 -15.207 11.075 -4.890 1.00 0.00 H new ATOM 0 HA THR A 16 -13.287 11.978 -6.912 1.00 0.00 H new ATOM 0 HB THR A 16 -15.188 13.406 -5.065 1.00 0.00 H new ATOM 0 HG1 THR A 16 -16.346 13.781 -7.096 1.00 0.00 H new ATOM 0 HG21 THR A 16 -14.846 15.404 -6.480 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.358 14.894 -5.647 1.00 0.00 H new ATOM 0 HG23 THR A 16 -13.580 14.530 -7.375 1.00 0.00 H new ATOM 243 N CYS A 17 -11.395 12.285 -5.350 1.00 0.00 N ATOM 244 CA CYS A 17 -10.250 12.582 -4.497 1.00 0.00 C ATOM 245 C CYS A 17 -10.077 14.087 -4.324 1.00 0.00 C ATOM 246 O CYS A 17 -10.088 14.840 -5.298 1.00 0.00 O ATOM 247 CB CYS A 17 -8.975 11.976 -5.090 1.00 0.00 C ATOM 248 SG CYS A 17 -9.273 10.777 -6.428 1.00 0.00 S ATOM 0 H CYS A 17 -11.153 11.898 -6.262 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.434 12.140 -3.518 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.347 12.781 -5.471 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.415 11.484 -4.294 1.00 0.00 H new ATOM 253 N SER A 18 -9.918 14.519 -3.078 1.00 0.00 N ATOM 254 CA SER A 18 -9.742 15.934 -2.777 1.00 0.00 C ATOM 255 C SER A 18 -8.475 16.475 -3.432 1.00 0.00 C ATOM 256 O SER A 18 -7.606 15.710 -3.850 1.00 0.00 O ATOM 257 CB SER A 18 -9.679 16.150 -1.264 1.00 0.00 C ATOM 258 OG SER A 18 -8.349 16.391 -0.838 1.00 0.00 O ATOM 0 H SER A 18 -9.907 13.909 -2.260 1.00 0.00 H new ATOM 0 HA SER A 18 -10.598 16.476 -3.180 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.311 16.994 -0.987 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.075 15.273 -0.752 1.00 0.00 H new ATOM 0 HG SER A 18 -8.336 16.527 0.132 1.00 0.00 H new ATOM 264 N ALA A 19 -8.377 17.797 -3.517 1.00 0.00 N ATOM 265 CA ALA A 19 -7.214 18.438 -4.120 1.00 0.00 C ATOM 266 C ALA A 19 -5.925 17.922 -3.491 1.00 0.00 C ATOM 267 O ALA A 19 -4.853 18.001 -4.092 1.00 0.00 O ATOM 268 CB ALA A 19 -7.309 19.949 -3.974 1.00 0.00 C ATOM 0 H ALA A 19 -9.087 18.445 -3.177 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.198 18.190 -5.181 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.434 20.414 -4.429 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.210 20.307 -4.472 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.351 20.210 -2.917 1.00 0.00 H new ATOM 274 N GLU A 20 -6.039 17.391 -2.278 1.00 0.00 N ATOM 275 CA GLU A 20 -4.886 16.857 -1.565 1.00 0.00 C ATOM 276 C GLU A 20 -4.387 15.578 -2.227 1.00 0.00 C ATOM 277 O GLU A 20 -3.206 15.454 -2.552 1.00 0.00 O ATOM 278 CB GLU A 20 -5.248 16.580 -0.105 1.00 0.00 C ATOM 279 CG GLU A 20 -4.172 17.005 0.881 1.00 0.00 C ATOM 280 CD GLU A 20 -3.844 15.919 1.888 1.00 0.00 C ATOM 281 OE1 GLU A 20 -4.622 15.747 2.848 1.00 0.00 O ATOM 282 OE2 GLU A 20 -2.809 15.241 1.713 1.00 0.00 O ATOM 0 H GLU A 20 -6.920 17.319 -1.768 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.089 17.600 -1.600 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.175 17.100 0.136 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.440 15.514 0.017 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.268 17.273 0.334 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.502 17.899 1.410 1.00 0.00 H new ATOM 289 N GLU A 21 -5.297 14.631 -2.428 1.00 0.00 N ATOM 290 CA GLU A 21 -4.954 13.361 -3.055 1.00 0.00 C ATOM 291 C GLU A 21 -5.497 13.295 -4.478 1.00 0.00 C ATOM 292 O GLU A 21 -6.702 13.418 -4.700 1.00 0.00 O ATOM 293 CB GLU A 21 -5.508 12.197 -2.231 1.00 0.00 C ATOM 294 CG GLU A 21 -6.824 12.512 -1.541 1.00 0.00 C ATOM 295 CD GLU A 21 -7.227 11.449 -0.539 1.00 0.00 C ATOM 296 OE1 GLU A 21 -6.756 10.300 -0.670 1.00 0.00 O ATOM 297 OE2 GLU A 21 -8.015 11.764 0.378 1.00 0.00 O ATOM 0 H GLU A 21 -6.279 14.720 -2.165 1.00 0.00 H new ATOM 0 HA GLU A 21 -3.867 13.284 -3.095 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.647 11.335 -2.883 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.772 11.913 -1.479 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.742 13.473 -1.033 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.608 12.614 -2.291 1.00 0.00 H new ATOM 304 N THR A 22 -4.601 13.102 -5.440 1.00 0.00 N ATOM 305 CA THR A 22 -4.992 13.023 -6.842 1.00 0.00 C ATOM 306 C THR A 22 -4.393 11.789 -7.508 1.00 0.00 C ATOM 307 O THR A 22 -4.213 11.755 -8.726 1.00 0.00 O ATOM 308 CB THR A 22 -4.551 14.284 -7.588 1.00 0.00 C ATOM 309 OG1 THR A 22 -3.165 14.237 -7.875 1.00 0.00 O ATOM 310 CG2 THR A 22 -4.816 15.557 -6.815 1.00 0.00 C ATOM 0 H THR A 22 -3.600 12.998 -5.274 1.00 0.00 H new ATOM 0 HA THR A 22 -6.078 12.944 -6.885 1.00 0.00 H new ATOM 0 HB THR A 22 -5.143 14.302 -8.503 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.902 15.051 -8.354 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.480 16.414 -7.399 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.884 15.648 -6.619 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.274 15.528 -5.869 1.00 0.00 H new ATOM 318 N PHE A 23 -4.081 10.779 -6.703 1.00 0.00 N ATOM 319 CA PHE A 23 -3.499 9.548 -7.213 1.00 0.00 C ATOM 320 C PHE A 23 -4.503 8.399 -7.143 1.00 0.00 C ATOM 321 O PHE A 23 -5.392 8.390 -6.292 1.00 0.00 O ATOM 322 CB PHE A 23 -2.246 9.197 -6.414 1.00 0.00 C ATOM 323 CG PHE A 23 -0.989 9.802 -6.972 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.236 9.124 -7.918 1.00 0.00 C ATOM 325 CD2 PHE A 23 -0.561 11.051 -6.549 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.920 9.682 -8.432 1.00 0.00 C ATOM 327 CE2 PHE A 23 0.594 11.612 -7.060 1.00 0.00 C ATOM 328 CZ PHE A 23 1.335 10.927 -8.002 1.00 0.00 C ATOM 0 H PHE A 23 -4.223 10.791 -5.693 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.230 9.702 -8.258 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.375 9.533 -5.385 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.136 8.113 -6.384 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.556 8.150 -8.257 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.137 11.591 -5.812 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.498 9.145 -9.169 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.917 12.586 -6.723 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.238 11.364 -8.402 1.00 0.00 H new ATOM 338 N CYS A 24 -4.352 7.432 -8.043 1.00 0.00 N ATOM 339 CA CYS A 24 -5.241 6.277 -8.083 1.00 0.00 C ATOM 340 C CYS A 24 -4.462 4.991 -7.823 1.00 0.00 C ATOM 341 O CYS A 24 -3.839 4.438 -8.728 1.00 0.00 O ATOM 342 CB CYS A 24 -5.944 6.195 -9.440 1.00 0.00 C ATOM 343 SG CYS A 24 -7.603 6.947 -9.466 1.00 0.00 S ATOM 0 H CYS A 24 -3.621 7.426 -8.755 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.991 6.395 -7.301 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.323 6.686 -10.189 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.027 5.148 -9.731 1.00 0.00 H new ATOM 348 N TYR A 25 -4.496 4.524 -6.579 1.00 0.00 N ATOM 349 CA TYR A 25 -3.785 3.309 -6.204 1.00 0.00 C ATOM 350 C TYR A 25 -4.727 2.112 -6.125 1.00 0.00 C ATOM 351 O TYR A 25 -5.713 2.130 -5.388 1.00 0.00 O ATOM 352 CB TYR A 25 -3.075 3.503 -4.862 1.00 0.00 C ATOM 353 CG TYR A 25 -3.979 3.315 -3.664 1.00 0.00 C ATOM 354 CD1 TYR A 25 -5.179 4.008 -3.560 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.633 2.445 -2.638 1.00 0.00 C ATOM 356 CE1 TYR A 25 -6.007 3.840 -2.467 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.456 2.271 -1.542 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.642 2.970 -1.461 1.00 0.00 C ATOM 359 OH TYR A 25 -6.465 2.799 -0.371 1.00 0.00 O ATOM 0 H TYR A 25 -5.007 4.968 -5.816 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.045 3.106 -6.978 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.246 2.799 -4.794 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.646 4.505 -4.829 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.469 4.689 -4.346 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.705 1.895 -2.698 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.936 4.387 -2.401 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.172 1.591 -0.753 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.062 2.152 0.245 1.00 0.00 H new ATOM 369 N LYS A 26 -4.403 1.069 -6.882 1.00 0.00 N ATOM 370 CA LYS A 26 -5.202 -0.148 -6.898 1.00 0.00 C ATOM 371 C LYS A 26 -4.360 -1.333 -6.440 1.00 0.00 C ATOM 372 O LYS A 26 -3.549 -1.862 -7.201 1.00 0.00 O ATOM 373 CB LYS A 26 -5.756 -0.408 -8.300 1.00 0.00 C ATOM 374 CG LYS A 26 -5.424 0.685 -9.300 1.00 0.00 C ATOM 375 CD LYS A 26 -5.775 0.266 -10.719 1.00 0.00 C ATOM 376 CE LYS A 26 -5.313 -1.152 -11.011 1.00 0.00 C ATOM 377 NZ LYS A 26 -5.959 -1.707 -12.232 1.00 0.00 N ATOM 0 H LYS A 26 -3.588 1.044 -7.495 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.040 -0.022 -6.212 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.362 -1.356 -8.667 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.839 -0.516 -8.239 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.969 1.593 -9.042 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.362 0.923 -9.242 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.853 0.336 -10.864 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.313 0.954 -11.427 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.230 -1.162 -11.137 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.541 -1.791 -10.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.617 -2.675 -12.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.991 -1.721 -12.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.721 -1.112 -13.051 1.00 0.00 H new ATOM 391 N TRP A 27 -4.548 -1.739 -5.191 1.00 0.00 N ATOM 392 CA TRP A 27 -3.795 -2.854 -4.628 1.00 0.00 C ATOM 393 C TRP A 27 -4.617 -4.138 -4.650 1.00 0.00 C ATOM 394 O TRP A 27 -5.834 -4.112 -4.472 1.00 0.00 O ATOM 395 CB TRP A 27 -3.372 -2.526 -3.194 1.00 0.00 C ATOM 396 CG TRP A 27 -2.868 -3.711 -2.430 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.622 -4.263 -2.500 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.598 -4.488 -1.473 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.532 -5.337 -1.648 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.732 -5.494 -1.006 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.899 -4.430 -0.966 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.126 -6.435 -0.057 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.289 -5.363 -0.025 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.406 -6.354 0.422 1.00 0.00 C ATOM 0 H TRP A 27 -5.215 -1.313 -4.548 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.906 -3.010 -5.240 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.594 -1.763 -3.219 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.222 -2.097 -2.663 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.823 -3.907 -3.133 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.707 -5.922 -1.515 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.587 -3.669 -1.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.447 -7.200 0.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.292 -5.328 0.373 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.741 -7.068 1.159 1.00 0.00 H new ATOM 415 N LEU A 28 -3.942 -5.261 -4.871 1.00 0.00 N ATOM 416 CA LEU A 28 -4.607 -6.558 -4.917 1.00 0.00 C ATOM 417 C LEU A 28 -3.858 -7.585 -4.075 1.00 0.00 C ATOM 418 O LEU A 28 -2.643 -7.740 -4.205 1.00 0.00 O ATOM 419 CB LEU A 28 -4.717 -7.047 -6.363 1.00 0.00 C ATOM 420 CG LEU A 28 -5.514 -8.340 -6.557 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.365 -8.641 -5.332 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.386 -8.243 -7.801 1.00 0.00 C ATOM 0 H LEU A 28 -2.934 -5.299 -5.021 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.609 -6.439 -4.504 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.179 -6.261 -6.961 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.711 -7.197 -6.756 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.808 -9.160 -6.689 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.922 -9.564 -5.494 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.721 -8.754 -4.460 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.063 -7.821 -5.163 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.946 -9.170 -7.926 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.081 -7.410 -7.694 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.756 -8.080 -8.675 1.00 0.00 H new ATOM 434 N ASN A 29 -4.588 -8.282 -3.211 1.00 0.00 N ATOM 435 CA ASN A 29 -3.991 -9.294 -2.347 1.00 0.00 C ATOM 436 C ASN A 29 -4.415 -10.694 -2.774 1.00 0.00 C ATOM 437 O ASN A 29 -5.512 -11.149 -2.449 1.00 0.00 O ATOM 438 CB ASN A 29 -4.392 -9.050 -0.890 1.00 0.00 C ATOM 439 CG ASN A 29 -3.433 -9.696 0.090 1.00 0.00 C ATOM 440 OD1 ASN A 29 -2.608 -10.527 -0.287 1.00 0.00 O ATOM 441 ND2 ASN A 29 -3.539 -9.315 1.357 1.00 0.00 N ATOM 0 H ASN A 29 -5.594 -8.165 -3.090 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.907 -9.219 -2.437 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.431 -7.977 -0.702 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.396 -9.440 -0.722 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.921 -9.715 2.063 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.238 -8.622 1.624 1.00 0.00 H new ATOM 448 N LYS A 30 -3.537 -11.376 -3.503 1.00 0.00 N ATOM 449 CA LYS A 30 -3.819 -12.725 -3.973 1.00 0.00 C ATOM 450 C LYS A 30 -3.810 -13.717 -2.813 1.00 0.00 C ATOM 451 O LYS A 30 -3.486 -14.892 -2.989 1.00 0.00 O ATOM 452 CB LYS A 30 -2.791 -13.142 -5.024 1.00 0.00 C ATOM 453 CG LYS A 30 -3.200 -12.793 -6.446 1.00 0.00 C ATOM 454 CD LYS A 30 -3.196 -14.018 -7.344 1.00 0.00 C ATOM 455 CE LYS A 30 -4.495 -14.800 -7.226 1.00 0.00 C ATOM 456 NZ LYS A 30 -4.352 -16.194 -7.731 1.00 0.00 N ATOM 0 H LYS A 30 -2.624 -11.015 -3.780 1.00 0.00 H new ATOM 0 HA LYS A 30 -4.812 -12.729 -4.423 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.839 -12.661 -4.800 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.629 -14.218 -4.955 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.195 -12.348 -6.440 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.518 -12.044 -6.848 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.048 -13.711 -8.379 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.357 -14.662 -7.079 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.812 -14.822 -6.183 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.278 -14.289 -7.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.259 -16.693 -7.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.074 -16.173 -8.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.623 -16.690 -7.180 1.00 0.00 H new ATOM 470 N ILE A 31 -4.171 -13.235 -1.627 1.00 0.00 N ATOM 471 CA ILE A 31 -4.205 -14.078 -0.438 1.00 0.00 C ATOM 472 C ILE A 31 -5.610 -14.142 0.149 1.00 0.00 C ATOM 473 O ILE A 31 -6.270 -15.180 0.094 1.00 0.00 O ATOM 474 CB ILE A 31 -3.231 -13.568 0.641 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.782 -13.812 0.202 1.00 0.00 C ATOM 476 CG2 ILE A 31 -3.525 -14.243 1.975 1.00 0.00 C ATOM 477 CD1 ILE A 31 -0.879 -14.334 1.302 1.00 0.00 C ATOM 0 H ILE A 31 -4.444 -12.266 -1.465 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.898 -15.077 -0.749 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.369 -12.494 0.769 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.779 -14.524 -0.623 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.368 -12.879 -0.180 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.830 -13.875 2.730 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.546 -14.016 2.280 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.409 -15.322 1.870 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.127 -14.480 0.908 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.848 -13.614 2.120 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.266 -15.284 1.670 1.00 0.00 H new ATOM 489 N SER A 32 -6.063 -13.026 0.713 1.00 0.00 N ATOM 490 CA SER A 32 -7.391 -12.956 1.311 1.00 0.00 C ATOM 491 C SER A 32 -8.427 -12.517 0.281 1.00 0.00 C ATOM 492 O SER A 32 -9.630 -12.687 0.484 1.00 0.00 O ATOM 493 CB SER A 32 -7.390 -11.988 2.495 1.00 0.00 C ATOM 494 OG SER A 32 -8.705 -11.566 2.811 1.00 0.00 O ATOM 0 H SER A 32 -5.530 -12.158 0.768 1.00 0.00 H new ATOM 0 HA SER A 32 -7.656 -13.952 1.666 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.942 -12.471 3.363 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.773 -11.121 2.259 1.00 0.00 H new ATOM 0 HG SER A 32 -8.677 -10.949 3.572 1.00 0.00 H new ATOM 500 N ASN A 33 -7.953 -11.953 -0.825 1.00 0.00 N ATOM 501 CA ASN A 33 -8.836 -11.491 -1.888 1.00 0.00 C ATOM 502 C ASN A 33 -9.277 -10.051 -1.644 1.00 0.00 C ATOM 503 O ASN A 33 -10.314 -9.616 -2.145 1.00 0.00 O ATOM 504 CB ASN A 33 -10.062 -12.401 -1.992 1.00 0.00 C ATOM 505 CG ASN A 33 -11.180 -11.774 -2.799 1.00 0.00 C ATOM 506 OD1 ASN A 33 -11.121 -11.722 -4.028 1.00 0.00 O ATOM 507 ND2 ASN A 33 -12.210 -11.293 -2.112 1.00 0.00 N ATOM 0 H ASN A 33 -6.961 -11.805 -1.008 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.283 -11.528 -2.827 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.772 -13.346 -2.451 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.426 -12.632 -0.991 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.993 -10.860 -2.602 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.218 -11.357 -1.094 1.00 0.00 H new ATOM 514 N GLU A 34 -8.481 -9.316 -0.873 1.00 0.00 N ATOM 515 CA GLU A 34 -8.788 -7.924 -0.565 1.00 0.00 C ATOM 516 C GLU A 34 -7.911 -6.983 -1.383 1.00 0.00 C ATOM 517 O GLU A 34 -6.717 -7.226 -1.556 1.00 0.00 O ATOM 518 CB GLU A 34 -8.594 -7.656 0.928 1.00 0.00 C ATOM 519 CG GLU A 34 -7.335 -6.866 1.245 1.00 0.00 C ATOM 520 CD GLU A 34 -7.168 -6.605 2.729 1.00 0.00 C ATOM 521 OE1 GLU A 34 -7.274 -7.568 3.517 1.00 0.00 O ATOM 522 OE2 GLU A 34 -6.934 -5.436 3.103 1.00 0.00 O ATOM 0 H GLU A 34 -7.619 -9.661 -0.451 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.830 -7.739 -0.826 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -9.459 -7.112 1.307 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.559 -8.608 1.458 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.466 -7.411 0.876 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -7.364 -5.915 0.714 1.00 0.00 H new ATOM 529 N ARG A 35 -8.510 -5.909 -1.887 1.00 0.00 N ATOM 530 CA ARG A 35 -7.781 -4.934 -2.690 1.00 0.00 C ATOM 531 C ARG A 35 -7.982 -3.520 -2.153 1.00 0.00 C ATOM 532 O ARG A 35 -9.076 -3.159 -1.722 1.00 0.00 O ATOM 533 CB ARG A 35 -8.231 -5.006 -4.150 1.00 0.00 C ATOM 534 CG ARG A 35 -7.897 -6.326 -4.826 1.00 0.00 C ATOM 535 CD ARG A 35 -9.119 -6.932 -5.499 1.00 0.00 C ATOM 536 NE ARG A 35 -8.753 -7.922 -6.507 1.00 0.00 N ATOM 537 CZ ARG A 35 -9.218 -7.912 -7.752 1.00 0.00 C ATOM 538 NH1 ARG A 35 -10.063 -6.966 -8.138 1.00 0.00 N ATOM 539 NH2 ARG A 35 -8.836 -8.846 -8.612 1.00 0.00 N ATOM 0 H ARG A 35 -9.498 -5.692 -1.754 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.720 -5.176 -2.630 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.308 -4.845 -4.198 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.763 -4.194 -4.706 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.113 -6.169 -5.567 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.503 -7.025 -4.088 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.754 -7.399 -4.746 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.706 -6.141 -5.965 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.104 -8.663 -6.241 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.357 -6.245 -7.479 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.419 -6.959 -9.094 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.184 -9.574 -8.318 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.194 -8.837 -9.567 1.00 0.00 H new ATOM 553 N TRP A 36 -6.917 -2.724 -2.188 1.00 0.00 N ATOM 554 CA TRP A 36 -6.974 -1.347 -1.711 1.00 0.00 C ATOM 555 C TRP A 36 -7.122 -0.377 -2.879 1.00 0.00 C ATOM 556 O TRP A 36 -6.143 0.210 -3.339 1.00 0.00 O ATOM 557 CB TRP A 36 -5.714 -1.011 -0.913 1.00 0.00 C ATOM 558 CG TRP A 36 -5.712 -1.588 0.469 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.751 -1.603 1.356 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.614 -2.232 1.126 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.366 -2.217 2.523 1.00 0.00 N ATOM 562 CE2 TRP A 36 -5.059 -2.613 2.406 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.299 -2.527 0.755 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -4.235 -3.270 3.317 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.482 -3.179 1.659 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.953 -3.544 2.927 1.00 0.00 C ATOM 0 H TRP A 36 -6.004 -3.010 -2.542 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.844 -1.246 -1.063 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.842 -1.379 -1.453 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.614 0.072 -0.846 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.732 -1.192 1.167 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.957 -2.356 3.343 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.928 -2.250 -0.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.595 -3.553 4.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.464 -3.411 1.384 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.290 -4.053 3.611 1.00 0.00 H new ATOM 577 N LEU A 37 -8.352 -0.214 -3.354 1.00 0.00 N ATOM 578 CA LEU A 37 -8.626 0.684 -4.470 1.00 0.00 C ATOM 579 C LEU A 37 -9.174 2.018 -3.975 1.00 0.00 C ATOM 580 O LEU A 37 -10.195 2.063 -3.288 1.00 0.00 O ATOM 581 CB LEU A 37 -9.621 0.040 -5.438 1.00 0.00 C ATOM 582 CG LEU A 37 -8.993 -0.830 -6.527 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.436 -2.113 -5.931 1.00 0.00 C ATOM 584 CD2 LEU A 37 -10.012 -1.143 -7.612 1.00 0.00 C ATOM 0 H LEU A 37 -9.174 -0.691 -2.984 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.687 0.869 -4.992 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.320 -0.570 -4.865 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.203 0.829 -5.915 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.170 -0.276 -6.978 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.993 -2.719 -6.721 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.674 -1.869 -5.191 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.241 -2.672 -5.453 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.548 -1.763 -8.379 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -10.856 -1.677 -7.175 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.363 -0.214 -8.060 1.00 0.00 H new ATOM 596 N GLY A 38 -8.491 3.101 -4.329 1.00 0.00 N ATOM 597 CA GLY A 38 -8.928 4.420 -3.911 1.00 0.00 C ATOM 598 C GLY A 38 -7.951 5.509 -4.308 1.00 0.00 C ATOM 599 O GLY A 38 -7.047 5.280 -5.112 1.00 0.00 O ATOM 0 H GLY A 38 -7.644 3.089 -4.897 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.902 4.633 -4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.058 4.430 -2.829 1.00 0.00 H new ATOM 603 N CYS A 39 -8.137 6.699 -3.746 1.00 0.00 N ATOM 604 CA CYS A 39 -7.276 7.830 -4.042 1.00 0.00 C ATOM 605 C CYS A 39 -6.232 8.018 -2.946 1.00 0.00 C ATOM 606 O CYS A 39 -6.519 7.832 -1.764 1.00 0.00 O ATOM 607 CB CYS A 39 -8.118 9.095 -4.180 1.00 0.00 C ATOM 608 SG CYS A 39 -9.407 8.995 -5.464 1.00 0.00 S ATOM 0 H CYS A 39 -8.882 6.902 -3.080 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.757 7.635 -4.980 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.591 9.310 -3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.460 9.934 -4.406 1.00 0.00 H new ATOM 613 N ALA A 40 -5.020 8.385 -3.347 1.00 0.00 N ATOM 614 CA ALA A 40 -3.935 8.594 -2.399 1.00 0.00 C ATOM 615 C ALA A 40 -3.093 9.809 -2.780 1.00 0.00 C ATOM 616 O ALA A 40 -3.139 10.276 -3.917 1.00 0.00 O ATOM 617 CB ALA A 40 -3.061 7.352 -2.317 1.00 0.00 C ATOM 0 H ALA A 40 -4.765 8.544 -4.322 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.375 8.784 -1.420 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.254 7.522 -1.605 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.663 6.505 -1.988 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.639 7.138 -3.299 1.00 0.00 H new ATOM 623 N LYS A 41 -2.325 10.311 -1.819 1.00 0.00 N ATOM 624 CA LYS A 41 -1.468 11.468 -2.051 1.00 0.00 C ATOM 625 C LYS A 41 -0.211 11.063 -2.813 1.00 0.00 C ATOM 626 O LYS A 41 0.273 11.799 -3.672 1.00 0.00 O ATOM 627 CB LYS A 41 -1.086 12.122 -0.722 1.00 0.00 C ATOM 628 CG LYS A 41 -2.093 13.152 -0.238 1.00 0.00 C ATOM 629 CD LYS A 41 -2.632 12.800 1.140 1.00 0.00 C ATOM 630 CE LYS A 41 -2.837 11.302 1.292 1.00 0.00 C ATOM 631 NZ LYS A 41 -3.032 10.909 2.715 1.00 0.00 N ATOM 0 H LYS A 41 -2.278 9.935 -0.872 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.023 12.188 -2.653 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.979 11.347 0.037 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.113 12.601 -0.829 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.623 14.135 -0.206 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.918 13.217 -0.947 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.939 13.153 1.904 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.578 13.316 1.305 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.704 10.993 0.708 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.974 10.775 0.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.168 9.880 2.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.194 11.180 3.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.870 11.392 3.097 1.00 0.00 H new ATOM 645 N THR A 42 0.310 9.882 -2.493 1.00 0.00 N ATOM 646 CA THR A 42 1.509 9.372 -3.147 1.00 0.00 C ATOM 647 C THR A 42 1.258 7.979 -3.718 1.00 0.00 C ATOM 648 O THR A 42 0.138 7.472 -3.674 1.00 0.00 O ATOM 649 CB THR A 42 2.676 9.331 -2.160 1.00 0.00 C ATOM 650 OG1 THR A 42 2.224 8.994 -0.861 1.00 0.00 O ATOM 651 CG2 THR A 42 3.419 10.645 -2.060 1.00 0.00 C ATOM 0 H THR A 42 -0.080 9.261 -1.784 1.00 0.00 H new ATOM 0 HA THR A 42 1.764 10.044 -3.967 1.00 0.00 H new ATOM 0 HB THR A 42 3.357 8.574 -2.549 1.00 0.00 H new ATOM 0 HG1 THR A 42 2.986 8.971 -0.245 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.235 10.548 -1.343 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.824 10.909 -3.037 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.735 11.426 -1.728 1.00 0.00 H new ATOM 659 N CYS A 43 2.308 7.365 -4.253 1.00 0.00 N ATOM 660 CA CYS A 43 2.196 6.031 -4.833 1.00 0.00 C ATOM 661 C CYS A 43 2.706 4.969 -3.864 1.00 0.00 C ATOM 662 O CYS A 43 3.674 5.190 -3.136 1.00 0.00 O ATOM 663 CB CYS A 43 2.975 5.956 -6.145 1.00 0.00 C ATOM 664 SG CYS A 43 3.088 4.276 -6.846 1.00 0.00 S ATOM 0 H CYS A 43 3.244 7.768 -4.297 1.00 0.00 H new ATOM 0 HA CYS A 43 1.142 5.838 -5.032 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.501 6.612 -6.875 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.982 6.338 -5.980 1.00 0.00 H new ATOM 669 N THR A 44 2.049 3.814 -3.866 1.00 0.00 N ATOM 670 CA THR A 44 2.432 2.713 -2.991 1.00 0.00 C ATOM 671 C THR A 44 2.526 1.409 -3.777 1.00 0.00 C ATOM 672 O THR A 44 2.156 0.345 -3.282 1.00 0.00 O ATOM 673 CB THR A 44 1.424 2.562 -1.852 1.00 0.00 C ATOM 674 OG1 THR A 44 2.029 1.954 -0.725 1.00 0.00 O ATOM 675 CG2 THR A 44 0.217 1.733 -2.229 1.00 0.00 C ATOM 0 H THR A 44 1.247 3.616 -4.465 1.00 0.00 H new ATOM 0 HA THR A 44 3.412 2.939 -2.569 1.00 0.00 H new ATOM 0 HB THR A 44 1.092 3.575 -1.623 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.369 1.867 -0.006 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.459 1.665 -1.376 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.300 2.203 -3.065 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.539 0.732 -2.518 1.00 0.00 H new ATOM 683 N GLU A 45 3.024 1.503 -5.005 1.00 0.00 N ATOM 684 CA GLU A 45 3.169 0.338 -5.865 1.00 0.00 C ATOM 685 C GLU A 45 3.766 -0.836 -5.097 1.00 0.00 C ATOM 686 O GLU A 45 4.759 -0.688 -4.386 1.00 0.00 O ATOM 687 CB GLU A 45 4.050 0.684 -7.065 1.00 0.00 C ATOM 688 CG GLU A 45 3.378 0.436 -8.405 1.00 0.00 C ATOM 689 CD GLU A 45 4.203 -0.450 -9.317 1.00 0.00 C ATOM 690 OE1 GLU A 45 5.291 -0.890 -8.892 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.761 -0.703 -10.458 1.00 0.00 O ATOM 0 H GLU A 45 3.335 2.378 -5.427 1.00 0.00 H new ATOM 0 HA GLU A 45 2.180 0.045 -6.218 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.340 1.733 -7.002 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.967 0.096 -7.013 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.405 -0.026 -8.239 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.197 1.391 -8.899 1.00 0.00 H new ATOM 698 N ILE A 46 3.152 -2.005 -5.251 1.00 0.00 N ATOM 699 CA ILE A 46 3.615 -3.207 -4.582 1.00 0.00 C ATOM 700 C ILE A 46 3.550 -4.407 -5.519 1.00 0.00 C ATOM 701 O ILE A 46 2.660 -5.250 -5.406 1.00 0.00 O ATOM 702 CB ILE A 46 2.786 -3.506 -3.319 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.850 -2.323 -2.351 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.282 -4.777 -2.646 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.807 -2.380 -1.255 1.00 0.00 C ATOM 0 H ILE A 46 2.329 -2.141 -5.837 1.00 0.00 H new ATOM 0 HA ILE A 46 4.650 -3.031 -4.288 1.00 0.00 H new ATOM 0 HB ILE A 46 1.747 -3.657 -3.611 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.840 -2.289 -1.897 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.725 -1.397 -2.913 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.685 -4.974 -1.755 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.189 -5.615 -3.337 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.327 -4.655 -2.363 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.912 -1.510 -0.607 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.812 -2.383 -1.700 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.945 -3.288 -0.668 1.00 0.00 H new ATOM 717 N ASP A 47 4.497 -4.474 -6.449 1.00 0.00 N ATOM 718 CA ASP A 47 4.547 -5.566 -7.413 1.00 0.00 C ATOM 719 C ASP A 47 5.448 -6.693 -6.923 1.00 0.00 C ATOM 720 O ASP A 47 6.633 -6.743 -7.255 1.00 0.00 O ATOM 721 CB ASP A 47 5.041 -5.055 -8.767 1.00 0.00 C ATOM 722 CG ASP A 47 3.985 -4.257 -9.505 1.00 0.00 C ATOM 723 OD1 ASP A 47 3.401 -3.336 -8.895 1.00 0.00 O ATOM 724 OD2 ASP A 47 3.741 -4.552 -10.694 1.00 0.00 O ATOM 0 H ASP A 47 5.241 -3.784 -6.555 1.00 0.00 H new ATOM 0 HA ASP A 47 3.537 -5.961 -7.525 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.924 -4.433 -8.617 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.348 -5.901 -9.381 1.00 0.00 H new ATOM 729 N THR A 48 4.878 -7.600 -6.138 1.00 0.00 N ATOM 730 CA THR A 48 5.627 -8.734 -5.610 1.00 0.00 C ATOM 731 C THR A 48 5.246 -10.014 -6.344 1.00 0.00 C ATOM 732 O THR A 48 5.273 -10.067 -7.574 1.00 0.00 O ATOM 733 CB THR A 48 5.366 -8.893 -4.112 1.00 0.00 C ATOM 734 OG1 THR A 48 4.061 -9.395 -3.881 1.00 0.00 O ATOM 735 CG2 THR A 48 5.503 -7.599 -3.339 1.00 0.00 C ATOM 0 H THR A 48 3.899 -7.572 -5.853 1.00 0.00 H new ATOM 0 HA THR A 48 6.689 -8.545 -5.765 1.00 0.00 H new ATOM 0 HB THR A 48 6.126 -9.590 -3.759 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.913 -9.491 -2.917 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.305 -7.783 -2.283 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.515 -7.211 -3.456 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.788 -6.870 -3.721 1.00 0.00 H new ATOM 743 N TRP A 49 4.884 -11.042 -5.585 1.00 0.00 N ATOM 744 CA TRP A 49 4.490 -12.317 -6.165 1.00 0.00 C ATOM 745 C TRP A 49 2.982 -12.514 -6.052 1.00 0.00 C ATOM 746 O TRP A 49 2.327 -12.936 -7.005 1.00 0.00 O ATOM 747 CB TRP A 49 5.221 -13.464 -5.470 1.00 0.00 C ATOM 748 CG TRP A 49 5.478 -13.211 -4.016 1.00 0.00 C ATOM 749 CD1 TRP A 49 6.532 -12.534 -3.474 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.665 -13.637 -2.916 1.00 0.00 C ATOM 751 NE1 TRP A 49 6.424 -12.512 -2.104 1.00 0.00 N ATOM 752 CE2 TRP A 49 5.286 -13.182 -1.738 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.472 -14.358 -2.814 1.00 0.00 C ATOM 754 CZ2 TRP A 49 4.753 -13.425 -0.474 1.00 0.00 C ATOM 755 CZ3 TRP A 49 2.944 -14.598 -1.559 1.00 0.00 C ATOM 756 CH2 TRP A 49 3.585 -14.133 -0.404 1.00 0.00 C ATOM 0 H TRP A 49 4.856 -11.016 -4.566 1.00 0.00 H new ATOM 0 HA TRP A 49 4.762 -12.313 -7.220 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.633 -14.376 -5.574 1.00 0.00 H new ATOM 0 HB3 TRP A 49 6.171 -13.638 -5.975 1.00 0.00 H new ATOM 0 HD1 TRP A 49 7.334 -12.082 -4.039 1.00 0.00 H new ATOM 0 HE1 TRP A 49 7.083 -12.069 -1.464 1.00 0.00 H new ATOM 0 HE3 TRP A 49 2.972 -14.721 -3.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 5.245 -13.067 0.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.022 -15.153 -1.468 1.00 0.00 H new ATOM 0 HH2 TRP A 49 3.148 -14.338 0.562 1.00 0.00 H new ATOM 767 N ASN A 50 2.439 -12.210 -4.876 1.00 0.00 N ATOM 768 CA ASN A 50 1.016 -12.351 -4.628 1.00 0.00 C ATOM 769 C ASN A 50 0.336 -10.988 -4.539 1.00 0.00 C ATOM 770 O ASN A 50 -0.875 -10.874 -4.727 1.00 0.00 O ATOM 771 CB ASN A 50 0.796 -13.126 -3.331 1.00 0.00 C ATOM 772 CG ASN A 50 1.387 -12.420 -2.126 1.00 0.00 C ATOM 773 OD1 ASN A 50 0.705 -12.200 -1.125 1.00 0.00 O ATOM 774 ND2 ASN A 50 2.662 -12.061 -2.217 1.00 0.00 N ATOM 0 H ASN A 50 2.971 -11.863 -4.078 1.00 0.00 H new ATOM 0 HA ASN A 50 0.574 -12.897 -5.461 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.273 -13.271 -3.175 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.242 -14.116 -3.423 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.114 -11.583 -1.438 1.00 0.00 H new ATOM 0 HD22 ASN A 50 3.190 -12.264 -3.066 1.00 0.00 H new ATOM 781 N VAL A 51 1.122 -9.957 -4.244 1.00 0.00 N ATOM 782 CA VAL A 51 0.594 -8.602 -4.124 1.00 0.00 C ATOM 783 C VAL A 51 0.853 -7.790 -5.389 1.00 0.00 C ATOM 784 O VAL A 51 1.914 -7.899 -6.002 1.00 0.00 O ATOM 785 CB VAL A 51 1.213 -7.865 -2.922 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.655 -6.454 -2.816 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.969 -8.642 -1.637 1.00 0.00 C ATOM 0 H VAL A 51 2.126 -10.034 -4.084 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.481 -8.697 -3.973 1.00 0.00 H new ATOM 0 HB VAL A 51 2.290 -7.794 -3.077 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.104 -5.949 -1.961 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.887 -5.902 -3.727 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.426 -6.499 -2.684 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.413 -8.106 -0.798 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.104 -8.747 -1.473 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.422 -9.630 -1.718 1.00 0.00 H new ATOM 797 N TYR A 52 -0.126 -6.976 -5.774 1.00 0.00 N ATOM 798 CA TYR A 52 -0.006 -6.146 -6.966 1.00 0.00 C ATOM 799 C TYR A 52 -0.605 -4.761 -6.735 1.00 0.00 C ATOM 800 O TYR A 52 -1.822 -4.586 -6.777 1.00 0.00 O ATOM 801 CB TYR A 52 -0.699 -6.821 -8.150 1.00 0.00 C ATOM 802 CG TYR A 52 -1.286 -5.847 -9.146 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.479 -5.205 -10.078 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.647 -5.569 -9.156 1.00 0.00 C ATOM 805 CE1 TYR A 52 -1.013 -4.314 -10.990 1.00 0.00 C ATOM 806 CE2 TYR A 52 -3.188 -4.681 -10.066 1.00 0.00 C ATOM 807 CZ TYR A 52 -2.367 -4.056 -10.980 1.00 0.00 C ATOM 808 OH TYR A 52 -2.902 -3.170 -11.887 1.00 0.00 O ATOM 0 H TYR A 52 -1.011 -6.874 -5.277 1.00 0.00 H new ATOM 0 HA TYR A 52 1.054 -6.028 -7.189 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.018 -7.463 -8.662 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.493 -7.467 -7.775 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.582 -5.406 -10.090 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.293 -6.055 -8.440 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -0.372 -3.822 -11.707 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -4.249 -4.478 -10.061 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.673 -3.581 -12.330 1.00 0.00 H new ATOM 818 N ASN A 53 0.259 -3.776 -6.500 1.00 0.00 N ATOM 819 CA ASN A 53 -0.185 -2.405 -6.273 1.00 0.00 C ATOM 820 C ASN A 53 0.262 -1.505 -7.420 1.00 0.00 C ATOM 821 O ASN A 53 1.451 -1.421 -7.725 1.00 0.00 O ATOM 822 CB ASN A 53 0.365 -1.879 -4.946 1.00 0.00 C ATOM 823 CG ASN A 53 -0.369 -0.642 -4.465 1.00 0.00 C ATOM 824 OD1 ASN A 53 -1.394 -0.736 -3.790 1.00 0.00 O ATOM 825 ND2 ASN A 53 0.155 0.529 -4.813 1.00 0.00 N ATOM 0 H ASN A 53 1.270 -3.903 -6.462 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.274 -2.398 -6.227 1.00 0.00 H new ATOM 0 HB2 ASN A 53 0.289 -2.660 -4.189 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.424 -1.648 -5.061 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -0.294 1.396 -4.519 1.00 0.00 H new ATOM 0 HD22 ASN A 53 1.007 0.560 -5.374 1.00 0.00 H new ATOM 832 N LYS A 54 -0.696 -0.843 -8.058 1.00 0.00 N ATOM 833 CA LYS A 54 -0.388 0.040 -9.179 1.00 0.00 C ATOM 834 C LYS A 54 -1.024 1.415 -8.998 1.00 0.00 C ATOM 835 O LYS A 54 -2.236 1.533 -8.829 1.00 0.00 O ATOM 836 CB LYS A 54 -0.870 -0.586 -10.488 1.00 0.00 C ATOM 837 CG LYS A 54 -1.176 0.435 -11.574 1.00 0.00 C ATOM 838 CD LYS A 54 -2.288 -0.045 -12.492 1.00 0.00 C ATOM 839 CE LYS A 54 -1.808 -0.172 -13.928 1.00 0.00 C ATOM 840 NZ LYS A 54 -2.933 -0.097 -14.900 1.00 0.00 N ATOM 0 H LYS A 54 -1.687 -0.899 -7.821 1.00 0.00 H new ATOM 0 HA LYS A 54 0.694 0.170 -9.214 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.109 -1.276 -10.853 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.766 -1.175 -10.291 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.464 1.381 -11.115 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.277 0.626 -12.159 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.658 -1.010 -12.144 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.125 0.652 -12.447 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -1.090 0.620 -14.142 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.284 -1.119 -14.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.562 -0.188 -15.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.605 -0.868 -14.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.418 0.817 -14.800 1.00 0.00 H new ATOM 854 N CYS A 55 -0.192 2.453 -9.042 1.00 0.00 N ATOM 855 CA CYS A 55 -0.662 3.820 -8.890 1.00 0.00 C ATOM 856 C CYS A 55 -0.795 4.499 -10.250 1.00 0.00 C ATOM 857 O CYS A 55 -0.096 4.147 -11.200 1.00 0.00 O ATOM 858 CB CYS A 55 0.307 4.606 -8.009 1.00 0.00 C ATOM 859 SG CYS A 55 1.178 3.591 -6.773 1.00 0.00 S ATOM 0 H CYS A 55 0.815 2.368 -9.183 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.644 3.798 -8.417 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.044 5.096 -8.645 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.244 5.393 -7.494 1.00 0.00 H new ATOM 864 N CYS A 56 -1.698 5.471 -10.339 1.00 0.00 N ATOM 865 CA CYS A 56 -1.920 6.194 -11.584 1.00 0.00 C ATOM 866 C CYS A 56 -2.089 7.688 -11.329 1.00 0.00 C ATOM 867 O CYS A 56 -2.587 8.097 -10.281 1.00 0.00 O ATOM 868 CB CYS A 56 -3.154 5.647 -12.302 1.00 0.00 C ATOM 869 SG CYS A 56 -2.818 5.005 -13.974 1.00 0.00 S ATOM 0 H CYS A 56 -2.287 5.775 -9.564 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.044 6.050 -12.216 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.589 4.850 -11.699 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.901 6.438 -12.371 1.00 0.00 H new ATOM 874 N THR A 57 -1.672 8.498 -12.295 1.00 0.00 N ATOM 875 CA THR A 57 -1.780 9.947 -12.177 1.00 0.00 C ATOM 876 C THR A 57 -2.824 10.493 -13.144 1.00 0.00 C ATOM 877 O THR A 57 -2.810 11.674 -13.490 1.00 0.00 O ATOM 878 CB THR A 57 -0.426 10.607 -12.446 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.367 11.112 -13.768 1.00 0.00 O ATOM 880 CG2 THR A 57 0.745 9.665 -12.263 1.00 0.00 C ATOM 0 H THR A 57 -1.256 8.176 -13.169 1.00 0.00 H new ATOM 0 HA THR A 57 -2.093 10.180 -11.159 1.00 0.00 H new ATOM 0 HB THR A 57 -0.346 11.410 -11.713 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.078 11.774 -13.897 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.675 10.196 -12.469 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.758 9.295 -11.238 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.647 8.825 -12.950 1.00 0.00 H new ATOM 888 N THR A 58 -3.730 9.622 -13.579 1.00 0.00 N ATOM 889 CA THR A 58 -4.783 10.013 -14.507 1.00 0.00 C ATOM 890 C THR A 58 -6.154 9.918 -13.848 1.00 0.00 C ATOM 891 O THR A 58 -6.278 10.038 -12.629 1.00 0.00 O ATOM 892 CB THR A 58 -4.742 9.130 -15.757 1.00 0.00 C ATOM 893 OG1 THR A 58 -5.046 7.786 -15.430 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.401 9.142 -16.454 1.00 0.00 C ATOM 0 H THR A 58 -3.755 8.640 -13.303 1.00 0.00 H new ATOM 0 HA THR A 58 -4.612 11.050 -14.796 1.00 0.00 H new ATOM 0 HB THR A 58 -5.487 9.550 -16.433 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.215 7.272 -15.355 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.441 8.496 -17.331 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.161 10.159 -16.763 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.633 8.779 -15.771 1.00 0.00 H new ATOM 902 N ASN A 59 -7.183 9.701 -14.662 1.00 0.00 N ATOM 903 CA ASN A 59 -8.546 9.590 -14.157 1.00 0.00 C ATOM 904 C ASN A 59 -8.969 8.129 -14.046 1.00 0.00 C ATOM 905 O ASN A 59 -8.401 7.256 -14.702 1.00 0.00 O ATOM 906 CB ASN A 59 -9.512 10.345 -15.072 1.00 0.00 C ATOM 907 CG ASN A 59 -10.265 11.439 -14.341 1.00 0.00 C ATOM 908 OD1 ASN A 59 -9.694 12.467 -13.981 1.00 0.00 O ATOM 909 ND2 ASN A 59 -11.557 11.221 -14.117 1.00 0.00 N ATOM 0 H ASN A 59 -7.098 9.599 -15.673 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.576 10.033 -13.162 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -8.956 10.782 -15.901 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -10.225 9.642 -15.502 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.115 11.921 -13.629 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -11.990 10.353 -14.433 1.00 0.00 H new ATOM 916 N LEU A 60 -9.972 7.873 -13.213 1.00 0.00 N ATOM 917 CA LEU A 60 -10.476 6.520 -13.013 1.00 0.00 C ATOM 918 C LEU A 60 -9.468 5.481 -13.492 1.00 0.00 C ATOM 919 O LEU A 60 -9.834 4.507 -14.151 1.00 0.00 O ATOM 920 CB LEU A 60 -11.804 6.339 -13.750 1.00 0.00 C ATOM 921 CG LEU A 60 -12.847 7.426 -13.485 1.00 0.00 C ATOM 922 CD1 LEU A 60 -13.894 7.442 -14.586 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.501 7.215 -12.128 1.00 0.00 C ATOM 0 H LEU A 60 -10.452 8.586 -12.665 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.635 6.373 -11.945 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.605 6.302 -14.821 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.228 5.375 -13.471 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.343 8.393 -13.478 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -14.627 8.222 -14.380 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.412 7.641 -15.543 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.395 6.475 -14.626 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.240 7.997 -11.955 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -13.991 6.241 -12.108 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.741 7.255 -11.348 1.00 0.00 H new ATOM 935 N CYS A 61 -8.200 5.691 -13.155 1.00 0.00 N ATOM 936 CA CYS A 61 -7.143 4.767 -13.550 1.00 0.00 C ATOM 937 C CYS A 61 -7.120 3.548 -12.634 1.00 0.00 C ATOM 938 O CYS A 61 -6.091 2.889 -12.485 1.00 0.00 O ATOM 939 CB CYS A 61 -5.783 5.469 -13.521 1.00 0.00 C ATOM 940 SG CYS A 61 -4.649 4.947 -14.848 1.00 0.00 S ATOM 0 H CYS A 61 -7.880 6.492 -12.610 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.347 4.433 -14.567 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.940 6.545 -13.594 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.309 5.281 -12.558 1.00 0.00 H new ATOM 945 N ASN A 62 -8.262 3.255 -12.022 1.00 0.00 N ATOM 946 CA ASN A 62 -8.378 2.116 -11.118 1.00 0.00 C ATOM 947 C ASN A 62 -9.683 1.363 -11.355 1.00 0.00 C ATOM 948 O ASN A 62 -10.425 1.078 -10.416 1.00 0.00 O ATOM 949 CB ASN A 62 -8.302 2.584 -9.664 1.00 0.00 C ATOM 950 CG ASN A 62 -8.328 1.429 -8.682 1.00 0.00 C ATOM 951 OD1 ASN A 62 -8.446 0.269 -9.075 1.00 0.00 O ATOM 952 ND2 ASN A 62 -8.222 1.742 -7.396 1.00 0.00 N ATOM 0 H ASN A 62 -9.122 3.791 -12.136 1.00 0.00 H new ATOM 0 HA ASN A 62 -7.548 1.438 -11.319 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -7.389 3.161 -9.518 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -9.137 3.253 -9.456 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -8.237 1.007 -6.689 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -8.126 2.718 -7.115 1.00 0.00 H new ATOM 959 N THR A 63 -9.955 1.044 -12.616 1.00 0.00 N ATOM 960 CA THR A 63 -11.171 0.323 -12.977 1.00 0.00 C ATOM 961 C THR A 63 -10.940 -1.184 -12.945 1.00 0.00 C ATOM 962 O THR A 63 -11.930 -1.930 -12.789 1.00 0.00 O ATOM 963 CB THR A 63 -11.648 0.749 -14.367 1.00 0.00 C ATOM 964 OG1 THR A 63 -10.554 0.859 -15.259 1.00 0.00 O ATOM 965 CG2 THR A 63 -12.377 2.075 -14.368 1.00 0.00 C ATOM 966 OXT THR A 63 -9.772 -1.607 -13.078 1.00 0.00 O ATOM 0 H THR A 63 -9.350 1.273 -13.405 1.00 0.00 H new ATOM 0 HA THR A 63 -11.940 0.570 -12.245 1.00 0.00 H new ATOM 0 HB THR A 63 -12.342 -0.029 -14.687 1.00 0.00 H new ATOM 0 HG1 THR A 63 -10.879 1.131 -16.143 1.00 0.00 H new ATOM 0 HG21 THR A 63 -12.688 2.318 -15.384 1.00 0.00 H new ATOM 0 HG22 THR A 63 -13.255 2.008 -13.726 1.00 0.00 H new ATOM 0 HG23 THR A 63 -11.713 2.855 -13.995 1.00 0.00 H new TER 974 THR A 63