USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 379 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 3 SER OG : rot -78:sc= 0.437 USER MOD Set 1.2: A 22 HIS : no HE2:sc= -1.51! C(o=-1.1!,f=-3.9!) USER MOD Set 2.1: A 10 CYS SG : rot 156:sc= -10.1! USER MOD Set 2.2: A 13 CYS SG : rot 115:sc= -1.61 USER MOD Set 2.3: A 29 CYS SG : rot -152:sc= -0.385 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -165:sc= -0.0339 (180deg=-0.285) USER MOD Single : A 2 HIS : no HD1:sc= -0.307 K(o=-0.31,f=-1.5) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -2.08! C(o=-2.1!,f=-2!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0493 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0291 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0849 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.0144 X(o=-0.014,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.131 -1.776 -14.795 1.00 0.00 N ATOM 2 CA MET A 1 9.787 -1.318 -15.101 1.00 0.00 C ATOM 3 C MET A 1 8.739 -2.197 -14.416 1.00 0.00 C ATOM 4 O MET A 1 7.685 -1.712 -14.009 1.00 0.00 O ATOM 5 CB MET A 1 9.569 -1.349 -16.615 1.00 0.00 C ATOM 6 CG MET A 1 10.064 -0.056 -17.267 1.00 0.00 C ATOM 7 SD MET A 1 10.183 -0.271 -19.035 1.00 0.00 S ATOM 8 CE MET A 1 9.837 1.396 -19.574 1.00 0.00 C ATOM 0 H1 MET A 1 11.816 -1.036 -15.049 1.00 0.00 H new ATOM 0 H2 MET A 1 11.205 -1.981 -13.778 1.00 0.00 H new ATOM 0 H3 MET A 1 11.336 -2.639 -15.338 1.00 0.00 H new ATOM 0 HA MET A 1 9.678 -0.299 -14.730 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.095 -2.202 -17.044 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.509 -1.487 -16.831 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.381 0.762 -17.037 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.037 0.217 -16.859 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.871 1.441 -20.663 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.846 1.691 -19.230 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.582 2.075 -19.159 1.00 0.00 H new ATOM 16 N HIS A 2 9.064 -3.478 -14.311 1.00 0.00 N ATOM 17 CA HIS A 2 8.164 -4.429 -13.683 1.00 0.00 C ATOM 18 C HIS A 2 8.277 -4.316 -12.161 1.00 0.00 C ATOM 19 O HIS A 2 9.373 -4.151 -11.627 1.00 0.00 O ATOM 20 CB HIS A 2 8.431 -5.847 -14.192 1.00 0.00 C ATOM 21 CG HIS A 2 9.605 -6.528 -13.529 1.00 0.00 C ATOM 22 ND1 HIS A 2 10.800 -5.881 -13.271 1.00 0.00 N ATOM 23 CD2 HIS A 2 9.753 -7.805 -13.073 1.00 0.00 C ATOM 24 CE1 HIS A 2 11.624 -6.738 -12.687 1.00 0.00 C ATOM 25 NE2 HIS A 2 10.972 -7.930 -12.565 1.00 0.00 N ATOM 0 H HIS A 2 9.938 -3.879 -14.651 1.00 0.00 H new ATOM 0 HA HIS A 2 7.135 -4.194 -13.955 1.00 0.00 H new ATOM 0 HB2 HIS A 2 7.538 -6.452 -14.036 1.00 0.00 H new ATOM 0 HB3 HIS A 2 8.606 -5.809 -15.267 1.00 0.00 H new ATOM 0 HD2 HIS A 2 9.005 -8.582 -13.118 1.00 0.00 H new ATOM 0 HE1 HIS A 2 12.633 -6.530 -12.364 1.00 0.00 H new ATOM 0 HE2 HIS A 2 11.358 -8.778 -12.151 1.00 0.00 H new ATOM 32 N SER A 3 7.130 -4.408 -11.506 1.00 0.00 N ATOM 33 CA SER A 3 7.086 -4.317 -10.057 1.00 0.00 C ATOM 34 C SER A 3 7.550 -2.931 -9.605 1.00 0.00 C ATOM 35 O SER A 3 8.721 -2.739 -9.280 1.00 0.00 O ATOM 36 CB SER A 3 7.950 -5.403 -9.410 1.00 0.00 C ATOM 37 OG SER A 3 7.570 -6.709 -9.833 1.00 0.00 O ATOM 0 H SER A 3 6.223 -4.545 -11.952 1.00 0.00 H new ATOM 0 HA SER A 3 6.056 -4.471 -9.736 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.997 -5.231 -9.661 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.867 -5.334 -8.325 1.00 0.00 H new ATOM 0 HG SER A 3 6.764 -6.988 -9.350 1.00 0.00 H new ATOM 42 N ARG A 4 6.608 -2.000 -9.599 1.00 0.00 N ATOM 43 CA ARG A 4 6.905 -0.636 -9.192 1.00 0.00 C ATOM 44 C ARG A 4 6.476 -0.410 -7.741 1.00 0.00 C ATOM 45 O ARG A 4 5.801 -1.252 -7.151 1.00 0.00 O ATOM 46 CB ARG A 4 6.191 0.374 -10.091 1.00 0.00 C ATOM 47 CG ARG A 4 7.189 1.350 -10.719 1.00 0.00 C ATOM 48 CD ARG A 4 6.832 1.635 -12.180 1.00 0.00 C ATOM 49 NE ARG A 4 8.028 2.112 -12.909 1.00 0.00 N ATOM 50 CZ ARG A 4 8.047 2.397 -14.228 1.00 0.00 C ATOM 51 NH1 ARG A 4 6.932 2.255 -14.975 1.00 0.00 N ATOM 52 NH2 ARG A 4 9.172 2.816 -14.777 1.00 0.00 N ATOM 0 H ARG A 4 5.638 -2.163 -9.869 1.00 0.00 H new ATOM 0 HA ARG A 4 7.981 -0.489 -9.283 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.648 -0.152 -10.876 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.453 0.927 -9.509 1.00 0.00 H new ATOM 0 HG2 ARG A 4 7.196 2.282 -10.154 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.195 0.935 -10.661 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.445 0.732 -12.651 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.042 2.384 -12.231 1.00 0.00 H new ATOM 0 HE ARG A 4 8.893 2.233 -12.381 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.067 1.930 -14.543 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.954 2.472 -15.971 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.010 2.920 -14.206 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.203 3.036 -15.773 1.00 0.00 H new ATOM 62 N PHE A 5 6.887 0.732 -7.208 1.00 0.00 N ATOM 63 CA PHE A 5 6.553 1.080 -5.837 1.00 0.00 C ATOM 64 C PHE A 5 5.357 2.033 -5.789 1.00 0.00 C ATOM 65 O PHE A 5 5.133 2.801 -6.723 1.00 0.00 O ATOM 66 CB PHE A 5 7.775 1.783 -5.244 1.00 0.00 C ATOM 67 CG PHE A 5 8.535 2.658 -6.244 1.00 0.00 C ATOM 68 CD1 PHE A 5 7.928 3.744 -6.795 1.00 0.00 C ATOM 69 CD2 PHE A 5 9.816 2.352 -6.580 1.00 0.00 C ATOM 70 CE1 PHE A 5 8.633 4.556 -7.723 1.00 0.00 C ATOM 71 CE2 PHE A 5 10.521 3.163 -7.507 1.00 0.00 C ATOM 72 CZ PHE A 5 9.915 4.249 -8.059 1.00 0.00 C ATOM 0 H PHE A 5 7.448 1.427 -7.700 1.00 0.00 H new ATOM 0 HA PHE A 5 6.290 0.182 -5.278 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.455 2.401 -4.406 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.455 1.031 -4.844 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.911 3.988 -6.527 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.298 1.491 -6.141 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.151 5.417 -8.162 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.538 2.918 -7.774 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.452 4.867 -8.764 1.00 0.00 H new ATOM 81 N VAL A 6 4.621 1.952 -4.689 1.00 0.00 N ATOM 82 CA VAL A 6 3.454 2.798 -4.507 1.00 0.00 C ATOM 83 C VAL A 6 3.326 3.170 -3.029 1.00 0.00 C ATOM 84 O VAL A 6 3.302 2.295 -2.165 1.00 0.00 O ATOM 85 CB VAL A 6 2.210 2.098 -5.058 1.00 0.00 C ATOM 86 CG1 VAL A 6 2.367 0.578 -5.007 1.00 0.00 C ATOM 87 CG2 VAL A 6 0.952 2.545 -4.308 1.00 0.00 C ATOM 0 H VAL A 6 4.811 1.314 -3.916 1.00 0.00 H new ATOM 0 HA VAL A 6 3.563 3.726 -5.068 1.00 0.00 H new ATOM 0 HB VAL A 6 2.099 2.388 -6.103 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.469 0.106 -5.405 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.228 0.281 -5.605 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.516 0.262 -3.975 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.082 2.033 -4.719 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.052 2.299 -3.251 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.825 3.622 -4.420 1.00 0.00 H new ATOM 97 N LYS A 7 3.246 4.469 -2.783 1.00 0.00 N ATOM 98 CA LYS A 7 3.122 4.968 -1.424 1.00 0.00 C ATOM 99 C LYS A 7 1.640 5.151 -1.087 1.00 0.00 C ATOM 100 O LYS A 7 0.937 5.908 -1.755 1.00 0.00 O ATOM 101 CB LYS A 7 3.955 6.237 -1.240 1.00 0.00 C ATOM 102 CG LYS A 7 3.363 7.129 -0.146 1.00 0.00 C ATOM 103 CD LYS A 7 4.281 8.315 0.151 1.00 0.00 C ATOM 104 CE LYS A 7 5.467 7.888 1.020 1.00 0.00 C ATOM 105 NZ LYS A 7 6.141 9.073 1.595 1.00 0.00 N ATOM 0 H LYS A 7 3.265 5.192 -3.502 1.00 0.00 H new ATOM 0 HA LYS A 7 3.525 4.245 -0.715 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.979 5.969 -0.981 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.997 6.788 -2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.384 7.492 -0.458 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.212 6.545 0.762 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.645 8.740 -0.784 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.717 9.098 0.659 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.122 7.234 1.821 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.175 7.314 0.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.943 8.766 2.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.487 9.682 0.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.467 9.605 2.182 1.00 0.00 H new ATOM 114 N VAL A 8 1.210 4.445 -0.052 1.00 0.00 N ATOM 115 CA VAL A 8 -0.175 4.519 0.381 1.00 0.00 C ATOM 116 C VAL A 8 -0.234 5.122 1.786 1.00 0.00 C ATOM 117 O VAL A 8 0.789 5.232 2.461 1.00 0.00 O ATOM 118 CB VAL A 8 -0.825 3.137 0.296 1.00 0.00 C ATOM 119 CG1 VAL A 8 -1.312 2.847 -1.125 1.00 0.00 C ATOM 120 CG2 VAL A 8 0.134 2.048 0.780 1.00 0.00 C ATOM 0 H VAL A 8 1.796 3.819 0.500 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.746 5.173 -0.278 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.693 3.135 0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.770 1.858 -1.158 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.046 3.597 -1.418 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.467 2.878 -1.813 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.354 1.076 0.709 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.030 2.051 0.160 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.410 2.241 1.817 1.00 0.00 H new ATOM 130 N LYS A 9 -1.440 5.495 2.186 1.00 0.00 N ATOM 131 CA LYS A 9 -1.645 6.084 3.498 1.00 0.00 C ATOM 132 C LYS A 9 -2.878 5.454 4.149 1.00 0.00 C ATOM 133 O LYS A 9 -3.912 5.294 3.501 1.00 0.00 O ATOM 134 CB LYS A 9 -1.715 7.608 3.398 1.00 0.00 C ATOM 135 CG LYS A 9 -2.378 8.211 4.637 1.00 0.00 C ATOM 136 CD LYS A 9 -1.971 9.674 4.822 1.00 0.00 C ATOM 137 CE LYS A 9 -3.111 10.488 5.434 1.00 0.00 C ATOM 138 NZ LYS A 9 -2.856 11.938 5.281 1.00 0.00 N ATOM 0 H LYS A 9 -2.286 5.401 1.624 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.796 5.869 4.147 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.710 8.015 3.285 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.276 7.892 2.507 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.462 8.141 4.544 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.096 7.637 5.520 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.093 9.732 5.465 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.691 10.101 3.859 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.052 10.226 4.951 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.215 10.241 6.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.641 12.475 5.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.968 12.187 5.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.780 12.172 4.271 1.00 0.00 H new ATOM 147 N CYS A 10 -2.729 5.112 5.420 1.00 0.00 N ATOM 148 CA CYS A 10 -3.818 4.503 6.164 1.00 0.00 C ATOM 149 C CYS A 10 -4.879 5.574 6.427 1.00 0.00 C ATOM 150 O CYS A 10 -4.569 6.644 6.950 1.00 0.00 O ATOM 151 CB CYS A 10 -3.326 3.858 7.461 1.00 0.00 C ATOM 152 SG CYS A 10 -4.350 2.395 7.861 1.00 0.00 S ATOM 0 H CYS A 10 -1.870 5.245 5.954 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.255 3.696 5.577 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.282 3.564 7.357 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.374 4.580 8.277 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.669 1.581 8.612 1.00 0.00 H new ATOM 157 N PRO A 11 -6.140 5.241 6.042 1.00 0.00 N ATOM 158 CA PRO A 11 -7.247 6.162 6.231 1.00 0.00 C ATOM 159 C PRO A 11 -7.673 6.216 7.700 1.00 0.00 C ATOM 160 O PRO A 11 -8.045 7.274 8.204 1.00 0.00 O ATOM 161 CB PRO A 11 -8.345 5.650 5.313 1.00 0.00 C ATOM 162 CG PRO A 11 -7.986 4.207 4.998 1.00 0.00 C ATOM 163 CD PRO A 11 -6.543 3.983 5.420 1.00 0.00 C ATOM 0 HA PRO A 11 -6.985 7.190 5.983 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.320 5.713 5.797 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.402 6.246 4.402 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.649 3.524 5.529 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.108 4.007 3.933 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.459 3.151 6.119 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.912 3.745 4.564 1.00 0.00 H new ATOM 168 N ASP A 12 -7.603 5.061 8.345 1.00 0.00 N ATOM 169 CA ASP A 12 -7.976 4.962 9.746 1.00 0.00 C ATOM 170 C ASP A 12 -6.800 5.411 10.615 1.00 0.00 C ATOM 171 O ASP A 12 -6.984 6.147 11.583 1.00 0.00 O ATOM 172 CB ASP A 12 -8.319 3.520 10.125 1.00 0.00 C ATOM 173 CG ASP A 12 -9.813 3.232 10.285 1.00 0.00 C ATOM 174 OD1 ASP A 12 -10.442 2.617 9.410 1.00 0.00 O ATOM 175 OD2 ASP A 12 -10.340 3.673 11.376 1.00 0.00 O ATOM 0 H ASP A 12 -7.293 4.185 7.923 1.00 0.00 H new ATOM 0 HA ASP A 12 -8.849 5.595 9.907 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.915 2.854 9.362 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.815 3.276 11.060 1.00 0.00 H new ATOM 180 N CYS A 13 -5.616 4.950 10.238 1.00 0.00 N ATOM 181 CA CYS A 13 -4.410 5.295 10.971 1.00 0.00 C ATOM 182 C CYS A 13 -4.036 6.738 10.629 1.00 0.00 C ATOM 183 O CYS A 13 -3.653 7.510 11.507 1.00 0.00 O ATOM 184 CB CYS A 13 -3.267 4.323 10.671 1.00 0.00 C ATOM 185 SG CYS A 13 -2.517 3.735 12.233 1.00 0.00 S ATOM 0 H CYS A 13 -5.467 4.340 9.434 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.597 5.213 12.042 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.641 3.476 10.096 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.512 4.815 10.058 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.722 2.458 12.359 1.00 0.00 H new ATOM 190 N GLU A 14 -4.160 7.060 9.349 1.00 0.00 N ATOM 191 CA GLU A 14 -3.841 8.398 8.880 1.00 0.00 C ATOM 192 C GLU A 14 -2.334 8.533 8.651 1.00 0.00 C ATOM 193 O GLU A 14 -1.843 9.621 8.353 1.00 0.00 O ATOM 194 CB GLU A 14 -4.343 9.458 9.862 1.00 0.00 C ATOM 195 CG GLU A 14 -5.727 9.093 10.403 1.00 0.00 C ATOM 196 CD GLU A 14 -6.557 10.348 10.677 1.00 0.00 C ATOM 197 OE1 GLU A 14 -6.317 11.398 10.062 1.00 0.00 O ATOM 198 OE2 GLU A 14 -7.483 10.208 11.565 1.00 0.00 O ATOM 0 H GLU A 14 -4.477 6.418 8.623 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.350 8.561 7.930 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.639 9.555 10.689 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.387 10.427 9.365 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.246 8.459 9.685 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.622 8.515 11.321 1.00 0.00 H new ATOM 204 N HIS A 15 -1.642 7.414 8.797 1.00 0.00 N ATOM 205 CA HIS A 15 -0.201 7.393 8.609 1.00 0.00 C ATOM 206 C HIS A 15 0.125 6.920 7.191 1.00 0.00 C ATOM 207 O HIS A 15 -0.630 6.148 6.602 1.00 0.00 O ATOM 208 CB HIS A 15 0.475 6.546 9.688 1.00 0.00 C ATOM 209 CG HIS A 15 1.923 6.903 9.932 1.00 0.00 C ATOM 210 ND1 HIS A 15 2.309 7.934 10.770 1.00 0.00 N ATOM 211 CD2 HIS A 15 3.071 6.356 9.440 1.00 0.00 C ATOM 212 CE1 HIS A 15 3.633 7.996 10.774 1.00 0.00 C ATOM 213 NE2 HIS A 15 4.103 7.017 9.949 1.00 0.00 N ATOM 0 H HIS A 15 -2.052 6.513 9.044 1.00 0.00 H new ATOM 0 HA HIS A 15 0.199 8.401 8.718 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.078 6.656 10.621 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.413 5.496 9.403 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.130 5.525 8.752 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.234 8.698 11.332 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.086 6.825 9.755 1.00 0.00 H new ATOM 220 N GLU A 16 1.250 7.402 6.686 1.00 0.00 N ATOM 221 CA GLU A 16 1.686 7.038 5.348 1.00 0.00 C ATOM 222 C GLU A 16 2.525 5.760 5.392 1.00 0.00 C ATOM 223 O GLU A 16 3.378 5.602 6.265 1.00 0.00 O ATOM 224 CB GLU A 16 2.464 8.181 4.694 1.00 0.00 C ATOM 225 CG GLU A 16 1.557 9.388 4.441 1.00 0.00 C ATOM 226 CD GLU A 16 2.382 10.656 4.208 1.00 0.00 C ATOM 227 OE1 GLU A 16 2.843 10.897 3.083 1.00 0.00 O ATOM 228 OE2 GLU A 16 2.537 11.403 5.248 1.00 0.00 O ATOM 0 H GLU A 16 1.873 8.042 7.179 1.00 0.00 H new ATOM 0 HA GLU A 16 0.802 6.849 4.739 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.295 8.474 5.336 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.894 7.841 3.752 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.925 9.197 3.574 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.893 9.533 5.293 1.00 0.00 H new ATOM 234 N GLN A 17 2.254 4.878 4.441 1.00 0.00 N ATOM 235 CA GLN A 17 2.974 3.618 4.360 1.00 0.00 C ATOM 236 C GLN A 17 3.268 3.267 2.901 1.00 0.00 C ATOM 237 O GLN A 17 2.590 3.748 1.994 1.00 0.00 O ATOM 238 CB GLN A 17 2.193 2.496 5.048 1.00 0.00 C ATOM 239 CG GLN A 17 2.808 2.153 6.406 1.00 0.00 C ATOM 240 CD GLN A 17 3.469 0.773 6.375 1.00 0.00 C ATOM 241 OE1 GLN A 17 4.678 0.636 6.284 1.00 0.00 O ATOM 242 NE2 GLN A 17 2.611 -0.239 6.457 1.00 0.00 N ATOM 0 H GLN A 17 1.545 5.011 3.720 1.00 0.00 H new ATOM 0 HA GLN A 17 3.923 3.730 4.884 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.155 2.800 5.181 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.187 1.610 4.413 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.546 2.908 6.676 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.036 2.173 7.175 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.611 -0.055 6.531 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.953 -1.200 6.446 1.00 0.00 H new ATOM 249 N VAL A 18 4.279 2.431 2.719 1.00 0.00 N ATOM 250 CA VAL A 18 4.671 2.009 1.385 1.00 0.00 C ATOM 251 C VAL A 18 4.524 0.491 1.270 1.00 0.00 C ATOM 252 O VAL A 18 5.134 -0.255 2.035 1.00 0.00 O ATOM 253 CB VAL A 18 6.088 2.497 1.077 1.00 0.00 C ATOM 254 CG1 VAL A 18 6.500 2.120 -0.347 1.00 0.00 C ATOM 255 CG2 VAL A 18 6.209 4.006 1.301 1.00 0.00 C ATOM 0 H VAL A 18 4.839 2.034 3.473 1.00 0.00 H new ATOM 0 HA VAL A 18 4.017 2.456 0.636 1.00 0.00 H new ATOM 0 HB VAL A 18 6.771 2.000 1.766 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.511 2.479 -0.540 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.472 1.036 -0.459 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.811 2.576 -1.058 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.226 4.327 1.075 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.510 4.528 0.648 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.977 4.239 2.340 1.00 0.00 H new ATOM 265 N ILE A 19 3.710 0.078 0.309 1.00 0.00 N ATOM 266 CA ILE A 19 3.474 -1.338 0.085 1.00 0.00 C ATOM 267 C ILE A 19 3.541 -1.630 -1.415 1.00 0.00 C ATOM 268 O ILE A 19 3.524 -0.710 -2.231 1.00 0.00 O ATOM 269 CB ILE A 19 2.161 -1.774 0.739 1.00 0.00 C ATOM 270 CG1 ILE A 19 0.966 -1.081 0.082 1.00 0.00 C ATOM 271 CG2 ILE A 19 2.199 -1.542 2.252 1.00 0.00 C ATOM 272 CD1 ILE A 19 -0.045 -2.106 -0.435 1.00 0.00 C ATOM 0 H ILE A 19 3.206 0.700 -0.323 1.00 0.00 H new ATOM 0 HA ILE A 19 4.252 -1.934 0.562 1.00 0.00 H new ATOM 0 HB ILE A 19 2.039 -2.845 0.581 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.483 -0.420 0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.311 -0.457 -0.743 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.254 -1.860 2.693 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.015 -2.118 2.688 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.355 -0.482 2.454 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.885 -1.587 -0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.434 -2.750 -1.172 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.406 -2.712 0.396 1.00 0.00 H new ATOM 283 N PHE A 20 3.615 -2.915 -1.733 1.00 0.00 N ATOM 284 CA PHE A 20 3.684 -3.339 -3.121 1.00 0.00 C ATOM 285 C PHE A 20 2.300 -3.310 -3.772 1.00 0.00 C ATOM 286 O PHE A 20 1.287 -3.471 -3.094 1.00 0.00 O ATOM 287 CB PHE A 20 4.204 -4.778 -3.123 1.00 0.00 C ATOM 288 CG PHE A 20 5.560 -4.950 -2.435 1.00 0.00 C ATOM 289 CD1 PHE A 20 6.696 -4.543 -3.061 1.00 0.00 C ATOM 290 CD2 PHE A 20 5.629 -5.512 -1.198 1.00 0.00 C ATOM 291 CE1 PHE A 20 7.955 -4.702 -2.423 1.00 0.00 C ATOM 292 CE2 PHE A 20 6.888 -5.672 -0.559 1.00 0.00 C ATOM 293 CZ PHE A 20 8.024 -5.263 -1.185 1.00 0.00 C ATOM 0 H PHE A 20 3.629 -3.675 -1.053 1.00 0.00 H new ATOM 0 HA PHE A 20 4.335 -2.669 -3.683 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.473 -5.418 -2.629 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.285 -5.123 -4.154 1.00 0.00 H new ATOM 0 HD1 PHE A 20 6.641 -4.099 -4.044 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.727 -5.837 -0.701 1.00 0.00 H new ATOM 0 HE1 PHE A 20 8.857 -4.378 -2.920 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.943 -6.118 0.423 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.981 -5.383 -0.700 1.00 0.00 H new ATOM 302 N ASP A 21 2.302 -3.102 -5.081 1.00 0.00 N ATOM 303 CA ASP A 21 1.059 -3.049 -5.832 1.00 0.00 C ATOM 304 C ASP A 21 0.632 -4.470 -6.203 1.00 0.00 C ATOM 305 O ASP A 21 -0.314 -4.658 -6.968 1.00 0.00 O ATOM 306 CB ASP A 21 1.232 -2.254 -7.127 1.00 0.00 C ATOM 307 CG ASP A 21 2.161 -2.894 -8.160 1.00 0.00 C ATOM 308 OD1 ASP A 21 1.724 -3.684 -9.010 1.00 0.00 O ATOM 309 OD2 ASP A 21 3.401 -2.547 -8.068 1.00 0.00 O ATOM 0 H ASP A 21 3.144 -2.968 -5.640 1.00 0.00 H new ATOM 0 HA ASP A 21 0.308 -2.564 -5.208 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.252 -2.111 -7.582 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.616 -1.264 -6.879 1.00 0.00 H new ATOM 314 N HIS A 22 1.348 -5.435 -5.644 1.00 0.00 N ATOM 315 CA HIS A 22 1.055 -6.833 -5.908 1.00 0.00 C ATOM 316 C HIS A 22 1.757 -7.709 -4.869 1.00 0.00 C ATOM 317 O HIS A 22 2.623 -8.512 -5.212 1.00 0.00 O ATOM 318 CB HIS A 22 1.425 -7.205 -7.345 1.00 0.00 C ATOM 319 CG HIS A 22 2.912 -7.307 -7.589 1.00 0.00 C ATOM 320 ND1 HIS A 22 3.603 -8.504 -7.511 1.00 0.00 N ATOM 321 CD2 HIS A 22 3.830 -6.352 -7.910 1.00 0.00 C ATOM 322 CE1 HIS A 22 4.881 -8.267 -7.775 1.00 0.00 C ATOM 323 NE2 HIS A 22 5.019 -6.932 -8.022 1.00 0.00 N ATOM 0 H HIS A 22 2.130 -5.276 -5.009 1.00 0.00 H new ATOM 0 HA HIS A 22 -0.017 -7.007 -5.815 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.960 -8.159 -7.594 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.006 -6.460 -8.022 1.00 0.00 H new ATOM 0 HD1 HIS A 22 3.198 -9.413 -7.288 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.625 -5.301 -8.050 1.00 0.00 H new ATOM 0 HE1 HIS A 22 5.673 -9.001 -7.792 1.00 0.00 H new ATOM 330 N PRO A 23 1.347 -7.520 -3.586 1.00 0.00 N ATOM 331 CA PRO A 23 1.928 -8.284 -2.494 1.00 0.00 C ATOM 332 C PRO A 23 1.400 -9.719 -2.487 1.00 0.00 C ATOM 333 O PRO A 23 0.538 -10.071 -3.292 1.00 0.00 O ATOM 334 CB PRO A 23 1.565 -7.511 -1.237 1.00 0.00 C ATOM 335 CG PRO A 23 0.407 -6.604 -1.625 1.00 0.00 C ATOM 336 CD PRO A 23 0.324 -6.578 -3.142 1.00 0.00 C ATOM 0 HA PRO A 23 3.009 -8.389 -2.583 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.278 -8.187 -0.432 1.00 0.00 H new ATOM 0 HB3 PRO A 23 2.414 -6.929 -0.878 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.526 -6.972 -1.198 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.562 -5.598 -1.234 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.665 -6.875 -3.489 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.511 -5.577 -3.532 1.00 0.00 H new ATOM 341 N SER A 24 1.938 -10.510 -1.570 1.00 0.00 N ATOM 342 CA SER A 24 1.532 -11.899 -1.449 1.00 0.00 C ATOM 343 C SER A 24 0.863 -12.132 -0.093 1.00 0.00 C ATOM 344 O SER A 24 -0.058 -12.939 0.019 1.00 0.00 O ATOM 345 CB SER A 24 2.726 -12.840 -1.621 1.00 0.00 C ATOM 346 OG SER A 24 2.868 -13.283 -2.967 1.00 0.00 O ATOM 0 H SER A 24 2.652 -10.215 -0.904 1.00 0.00 H new ATOM 0 HA SER A 24 0.817 -12.116 -2.242 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.637 -12.330 -1.310 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.604 -13.703 -0.966 1.00 0.00 H new ATOM 0 HG SER A 24 3.642 -13.880 -3.035 1.00 0.00 H new ATOM 351 N THR A 25 1.355 -11.410 0.904 1.00 0.00 N ATOM 352 CA THR A 25 0.815 -11.528 2.249 1.00 0.00 C ATOM 353 C THR A 25 -0.040 -10.306 2.590 1.00 0.00 C ATOM 354 O THR A 25 0.064 -9.270 1.935 1.00 0.00 O ATOM 355 CB THR A 25 1.987 -11.737 3.211 1.00 0.00 C ATOM 356 OG1 THR A 25 3.096 -11.143 2.542 1.00 0.00 O ATOM 357 CG2 THR A 25 2.379 -13.210 3.344 1.00 0.00 C ATOM 0 H THR A 25 2.120 -10.742 0.808 1.00 0.00 H new ATOM 0 HA THR A 25 0.148 -12.386 2.334 1.00 0.00 H new ATOM 0 HB THR A 25 1.726 -11.340 4.192 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.899 -11.232 3.097 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.215 -13.303 4.038 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.530 -13.780 3.721 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.672 -13.598 2.369 1.00 0.00 H new ATOM 365 N ILE A 26 -0.865 -10.468 3.613 1.00 0.00 N ATOM 366 CA ILE A 26 -1.738 -9.392 4.048 1.00 0.00 C ATOM 367 C ILE A 26 -0.888 -8.233 4.575 1.00 0.00 C ATOM 368 O ILE A 26 0.106 -8.452 5.266 1.00 0.00 O ATOM 369 CB ILE A 26 -2.764 -9.908 5.058 1.00 0.00 C ATOM 370 CG1 ILE A 26 -3.536 -11.103 4.493 1.00 0.00 C ATOM 371 CG2 ILE A 26 -3.699 -8.786 5.513 1.00 0.00 C ATOM 372 CD1 ILE A 26 -4.337 -11.807 5.589 1.00 0.00 C ATOM 0 H ILE A 26 -0.947 -11.329 4.154 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.317 -9.009 3.207 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.228 -10.258 5.940 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.210 -10.766 3.705 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.840 -11.807 4.037 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.418 -9.180 6.231 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.115 -7.994 5.982 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.230 -8.383 4.651 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.876 -12.652 5.160 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.658 -12.165 6.363 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.049 -11.107 6.026 1.00 0.00 H new ATOM 383 N VAL A 27 -1.309 -7.026 4.228 1.00 0.00 N ATOM 384 CA VAL A 27 -0.599 -5.833 4.657 1.00 0.00 C ATOM 385 C VAL A 27 -1.255 -5.281 5.924 1.00 0.00 C ATOM 386 O VAL A 27 -2.399 -4.831 5.889 1.00 0.00 O ATOM 387 CB VAL A 27 -0.551 -4.815 3.516 1.00 0.00 C ATOM 388 CG1 VAL A 27 0.295 -3.600 3.901 1.00 0.00 C ATOM 389 CG2 VAL A 27 -0.034 -5.457 2.227 1.00 0.00 C ATOM 0 H VAL A 27 -2.133 -6.848 3.654 1.00 0.00 H new ATOM 0 HA VAL A 27 0.435 -6.072 4.905 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.569 -4.471 3.332 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.313 -2.892 3.073 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.136 -3.120 4.780 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.312 -3.921 4.126 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.010 -4.711 1.433 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.972 -5.844 2.391 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.694 -6.274 1.937 1.00 0.00 H new ATOM 399 N LYS A 28 -0.503 -5.336 7.013 1.00 0.00 N ATOM 400 CA LYS A 28 -0.997 -4.848 8.289 1.00 0.00 C ATOM 401 C LYS A 28 -0.285 -3.540 8.641 1.00 0.00 C ATOM 402 O LYS A 28 0.932 -3.433 8.492 1.00 0.00 O ATOM 403 CB LYS A 28 -0.865 -5.929 9.364 1.00 0.00 C ATOM 404 CG LYS A 28 -2.130 -6.785 9.439 1.00 0.00 C ATOM 405 CD LYS A 28 -1.821 -8.173 10.005 1.00 0.00 C ATOM 406 CE LYS A 28 -2.510 -9.266 9.186 1.00 0.00 C ATOM 407 NZ LYS A 28 -1.593 -10.407 8.970 1.00 0.00 N ATOM 0 H LYS A 28 0.445 -5.711 7.038 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.062 -4.624 8.224 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.006 -6.562 9.144 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.679 -5.464 10.332 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.872 -6.290 10.066 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.567 -6.883 8.445 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.744 -8.338 10.004 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.151 -8.228 11.042 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.407 -9.606 9.704 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.830 -8.862 8.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.076 -11.140 8.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.749 -10.082 8.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.308 -10.802 9.889 1.00 0.00 H new ATOM 416 N CYS A 29 -1.073 -2.579 9.100 1.00 0.00 N ATOM 417 CA CYS A 29 -0.533 -1.283 9.473 1.00 0.00 C ATOM 418 C CYS A 29 0.590 -1.506 10.489 1.00 0.00 C ATOM 419 O CYS A 29 0.371 -2.108 11.538 1.00 0.00 O ATOM 420 CB CYS A 29 -1.619 -0.353 10.017 1.00 0.00 C ATOM 421 SG CYS A 29 -1.111 1.392 9.809 1.00 0.00 S ATOM 0 H CYS A 29 -2.081 -2.672 9.222 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.130 -0.786 8.591 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.558 -0.532 9.493 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.797 -0.565 11.071 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.676 2.121 10.725 1.00 0.00 H new ATOM 426 N ILE A 30 1.767 -1.007 10.140 1.00 0.00 N ATOM 427 CA ILE A 30 2.923 -1.143 11.008 1.00 0.00 C ATOM 428 C ILE A 30 2.693 -0.339 12.289 1.00 0.00 C ATOM 429 O ILE A 30 3.451 -0.464 13.250 1.00 0.00 O ATOM 430 CB ILE A 30 4.202 -0.756 10.262 1.00 0.00 C ATOM 431 CG1 ILE A 30 4.148 0.702 9.802 1.00 0.00 C ATOM 432 CG2 ILE A 30 4.469 -1.714 9.100 1.00 0.00 C ATOM 433 CD1 ILE A 30 5.479 1.410 10.068 1.00 0.00 C ATOM 0 H ILE A 30 1.944 -0.508 9.268 1.00 0.00 H new ATOM 0 HA ILE A 30 3.055 -2.184 11.304 1.00 0.00 H new ATOM 0 HB ILE A 30 5.041 -0.845 10.952 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.916 0.743 8.738 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.345 1.222 10.323 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.383 -1.417 8.586 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.581 -2.728 9.483 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.633 -1.680 8.401 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.414 2.445 9.732 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.696 1.388 11.136 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.276 0.902 9.526 1.00 0.00 H new ATOM 444 N ILE A 31 1.643 0.469 12.261 1.00 0.00 N ATOM 445 CA ILE A 31 1.302 1.294 13.408 1.00 0.00 C ATOM 446 C ILE A 31 0.607 0.430 14.463 1.00 0.00 C ATOM 447 O ILE A 31 1.232 0.008 15.436 1.00 0.00 O ATOM 448 CB ILE A 31 0.482 2.509 12.970 1.00 0.00 C ATOM 449 CG1 ILE A 31 1.154 3.230 11.800 1.00 0.00 C ATOM 450 CG2 ILE A 31 0.222 3.448 14.150 1.00 0.00 C ATOM 451 CD1 ILE A 31 2.674 3.255 11.970 1.00 0.00 C ATOM 0 H ILE A 31 1.017 0.570 11.462 1.00 0.00 H new ATOM 0 HA ILE A 31 2.204 1.697 13.869 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.488 2.159 12.618 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.897 2.731 10.865 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.776 4.250 11.731 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.363 4.304 13.812 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.329 2.915 14.925 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.173 3.795 14.555 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.126 3.773 11.124 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.928 3.776 12.893 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.052 2.234 12.014 1.00 0.00 H new ATOM 462 N CYS A 32 -0.676 0.193 14.235 1.00 0.00 N ATOM 463 CA CYS A 32 -1.463 -0.613 15.154 1.00 0.00 C ATOM 464 C CYS A 32 -1.447 -2.060 14.659 1.00 0.00 C ATOM 465 O CYS A 32 -1.134 -2.977 15.417 1.00 0.00 O ATOM 466 CB CYS A 32 -2.888 -0.076 15.300 1.00 0.00 C ATOM 467 SG CYS A 32 -3.900 -1.243 16.279 1.00 0.00 S ATOM 0 H CYS A 32 -1.191 0.545 13.428 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.023 -0.566 16.150 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.870 0.899 15.787 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.334 0.067 14.316 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.107 -0.776 16.398 1.00 0.00 H new ATOM 472 N GLY A 33 -1.787 -2.221 13.388 1.00 0.00 N ATOM 473 CA GLY A 33 -1.816 -3.541 12.782 1.00 0.00 C ATOM 474 C GLY A 33 -3.126 -3.769 12.027 1.00 0.00 C ATOM 475 O GLY A 33 -3.623 -4.893 11.964 1.00 0.00 O ATOM 0 H GLY A 33 -2.045 -1.459 12.761 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.974 -3.650 12.098 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.700 -4.302 13.554 1.00 0.00 H new ATOM 479 N ARG A 34 -3.648 -2.686 11.472 1.00 0.00 N ATOM 480 CA ARG A 34 -4.892 -2.754 10.723 1.00 0.00 C ATOM 481 C ARG A 34 -4.608 -3.042 9.248 1.00 0.00 C ATOM 482 O ARG A 34 -3.598 -2.594 8.707 1.00 0.00 O ATOM 483 CB ARG A 34 -5.677 -1.445 10.839 1.00 0.00 C ATOM 484 CG ARG A 34 -5.565 -0.624 9.553 1.00 0.00 C ATOM 485 CD ARG A 34 -6.078 0.802 9.767 1.00 0.00 C ATOM 486 NE ARG A 34 -7.163 0.804 10.773 1.00 0.00 N ATOM 487 CZ ARG A 34 -8.400 0.307 10.554 1.00 0.00 C ATOM 488 NH1 ARG A 34 -8.718 -0.237 9.360 1.00 0.00 N ATOM 489 NH2 ARG A 34 -9.293 0.361 11.524 1.00 0.00 N ATOM 0 H ARG A 34 -3.233 -1.756 11.526 1.00 0.00 H new ATOM 0 HA ARG A 34 -5.490 -3.561 11.145 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -6.725 -1.662 11.046 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.300 -0.864 11.680 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.526 -0.595 9.225 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -6.137 -1.105 8.759 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -5.262 1.445 10.098 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.444 1.211 8.825 1.00 0.00 H new ATOM 0 HE ARG A 34 -6.965 1.206 11.689 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.022 -0.275 8.615 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -9.654 -0.610 9.203 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.045 0.774 12.423 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -10.231 -0.010 11.375 1.00 0.00 H new ATOM 499 N THR A 35 -5.518 -3.786 8.637 1.00 0.00 N ATOM 500 CA THR A 35 -5.378 -4.139 7.234 1.00 0.00 C ATOM 501 C THR A 35 -5.424 -2.884 6.361 1.00 0.00 C ATOM 502 O THR A 35 -6.384 -2.116 6.422 1.00 0.00 O ATOM 503 CB THR A 35 -6.467 -5.158 6.892 1.00 0.00 C ATOM 504 OG1 THR A 35 -6.473 -6.046 8.005 1.00 0.00 O ATOM 505 CG2 THR A 35 -6.085 -6.047 5.707 1.00 0.00 C ATOM 0 H THR A 35 -6.356 -4.154 9.088 1.00 0.00 H new ATOM 0 HA THR A 35 -4.409 -4.598 7.036 1.00 0.00 H new ATOM 0 HB THR A 35 -7.397 -4.635 6.668 1.00 0.00 H new ATOM 0 HG1 THR A 35 -7.152 -6.739 7.867 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.892 -6.752 5.506 1.00 0.00 H new ATOM 0 HG22 THR A 35 -5.917 -5.427 4.826 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.174 -6.596 5.943 1.00 0.00 H new ATOM 513 N VAL A 36 -4.376 -2.712 5.570 1.00 0.00 N ATOM 514 CA VAL A 36 -4.285 -1.563 4.686 1.00 0.00 C ATOM 515 C VAL A 36 -4.324 -2.038 3.232 1.00 0.00 C ATOM 516 O VAL A 36 -4.498 -1.235 2.317 1.00 0.00 O ATOM 517 CB VAL A 36 -3.033 -0.747 5.015 1.00 0.00 C ATOM 518 CG1 VAL A 36 -3.230 0.066 6.296 1.00 0.00 C ATOM 519 CG2 VAL A 36 -1.803 -1.650 5.123 1.00 0.00 C ATOM 0 H VAL A 36 -3.582 -3.350 5.523 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.137 -0.900 4.834 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.864 -0.047 4.196 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.326 0.637 6.507 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.069 0.750 6.168 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.436 -0.609 7.127 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.927 -1.045 5.357 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -1.959 -2.384 5.913 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.645 -2.165 4.175 1.00 0.00 H new ATOM 529 N ALA A 37 -4.157 -3.342 3.065 1.00 0.00 N ATOM 530 CA ALA A 37 -4.171 -3.935 1.739 1.00 0.00 C ATOM 531 C ALA A 37 -4.360 -5.448 1.862 1.00 0.00 C ATOM 532 O ALA A 37 -3.779 -6.079 2.743 1.00 0.00 O ATOM 533 CB ALA A 37 -2.881 -3.566 1.002 1.00 0.00 C ATOM 0 H ALA A 37 -4.011 -4.005 3.827 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.004 -3.546 1.154 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.891 -4.011 0.007 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.809 -2.482 0.914 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.023 -3.942 1.559 1.00 0.00 H new ATOM 539 N GLU A 38 -5.174 -5.986 0.966 1.00 0.00 N ATOM 540 CA GLU A 38 -5.446 -7.413 0.963 1.00 0.00 C ATOM 541 C GLU A 38 -5.173 -8.003 -0.422 1.00 0.00 C ATOM 542 O GLU A 38 -5.571 -7.429 -1.434 1.00 0.00 O ATOM 543 CB GLU A 38 -6.883 -7.697 1.406 1.00 0.00 C ATOM 544 CG GLU A 38 -6.911 -8.698 2.563 1.00 0.00 C ATOM 545 CD GLU A 38 -8.342 -8.924 3.058 1.00 0.00 C ATOM 546 OE1 GLU A 38 -9.101 -9.680 2.434 1.00 0.00 O ATOM 547 OE2 GLU A 38 -8.654 -8.281 4.132 1.00 0.00 O ATOM 0 H GLU A 38 -5.654 -5.459 0.237 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.778 -7.892 1.678 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.364 -6.768 1.712 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.456 -8.090 0.566 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.480 -9.646 2.239 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.293 -8.330 3.382 1.00 0.00 H new ATOM 553 N PRO A 39 -4.479 -9.172 -0.422 1.00 0.00 N ATOM 554 CA PRO A 39 -4.148 -9.846 -1.666 1.00 0.00 C ATOM 555 C PRO A 39 -5.377 -10.536 -2.258 1.00 0.00 C ATOM 556 O PRO A 39 -5.438 -11.764 -2.314 1.00 0.00 O ATOM 557 CB PRO A 39 -3.038 -10.819 -1.302 1.00 0.00 C ATOM 558 CG PRO A 39 -3.108 -10.987 0.207 1.00 0.00 C ATOM 559 CD PRO A 39 -3.991 -9.880 0.759 1.00 0.00 C ATOM 0 HA PRO A 39 -3.817 -9.157 -2.443 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.175 -11.775 -1.808 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.065 -10.433 -1.607 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.516 -11.965 0.464 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -2.111 -10.933 0.644 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -4.815 -10.286 1.346 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -3.429 -9.215 1.415 1.00 0.00 H new ATOM 564 N THR A 40 -6.327 -9.718 -2.688 1.00 0.00 N ATOM 565 CA THR A 40 -7.551 -10.235 -3.276 1.00 0.00 C ATOM 566 C THR A 40 -7.246 -11.434 -4.176 1.00 0.00 C ATOM 567 O THR A 40 -6.115 -11.601 -4.631 1.00 0.00 O ATOM 568 CB THR A 40 -8.246 -9.085 -4.008 1.00 0.00 C ATOM 569 OG1 THR A 40 -9.480 -9.647 -4.445 1.00 0.00 O ATOM 570 CG2 THR A 40 -7.531 -8.702 -5.306 1.00 0.00 C ATOM 0 H THR A 40 -6.273 -8.701 -2.641 1.00 0.00 H new ATOM 0 HA THR A 40 -8.231 -10.609 -2.510 1.00 0.00 H new ATOM 0 HB THR A 40 -8.299 -8.216 -3.352 1.00 0.00 H new ATOM 0 HG1 THR A 40 -9.996 -8.968 -4.928 1.00 0.00 H new ATOM 0 HG21 THR A 40 -8.064 -7.882 -5.787 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.511 -8.390 -5.081 1.00 0.00 H new ATOM 0 HG23 THR A 40 -7.508 -9.562 -5.976 1.00 0.00 H new ATOM 578 N GLY A 41 -8.274 -12.236 -4.406 1.00 0.00 N ATOM 579 CA GLY A 41 -8.131 -13.415 -5.243 1.00 0.00 C ATOM 580 C GLY A 41 -7.200 -13.137 -6.425 1.00 0.00 C ATOM 581 O GLY A 41 -6.224 -13.858 -6.635 1.00 0.00 O ATOM 0 H GLY A 41 -9.210 -12.093 -4.027 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.736 -14.241 -4.651 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.109 -13.725 -5.611 1.00 0.00 H new ATOM 585 N GLY A 42 -7.531 -12.091 -7.167 1.00 0.00 N ATOM 586 CA GLY A 42 -6.736 -11.709 -8.321 1.00 0.00 C ATOM 587 C GLY A 42 -5.453 -10.995 -7.892 1.00 0.00 C ATOM 588 O GLY A 42 -4.659 -11.544 -7.130 1.00 0.00 O ATOM 0 H GLY A 42 -8.340 -11.495 -6.991 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.485 -12.595 -8.904 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.320 -11.056 -8.969 1.00 0.00 H new ATOM 592 N LYS A 43 -5.290 -9.782 -8.401 1.00 0.00 N ATOM 593 CA LYS A 43 -4.117 -8.988 -8.079 1.00 0.00 C ATOM 594 C LYS A 43 -4.380 -8.192 -6.799 1.00 0.00 C ATOM 595 O LYS A 43 -5.471 -7.656 -6.611 1.00 0.00 O ATOM 596 CB LYS A 43 -3.716 -8.118 -9.272 1.00 0.00 C ATOM 597 CG LYS A 43 -4.774 -7.050 -9.553 1.00 0.00 C ATOM 598 CD LYS A 43 -5.798 -7.548 -10.576 1.00 0.00 C ATOM 599 CE LYS A 43 -6.116 -6.462 -11.606 1.00 0.00 C ATOM 600 NZ LYS A 43 -6.116 -7.028 -12.974 1.00 0.00 N ATOM 0 H LYS A 43 -5.951 -9.330 -9.034 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.262 -9.635 -7.882 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.757 -7.641 -9.072 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -3.583 -8.744 -10.154 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -5.281 -6.783 -8.626 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.293 -6.146 -9.925 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.411 -8.432 -11.082 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -6.712 -7.848 -10.064 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.089 -6.020 -11.389 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.380 -5.661 -11.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.334 -6.277 -13.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.179 -7.428 -13.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.835 -7.776 -13.040 1.00 0.00 H new ATOM 609 N GLY A 44 -3.363 -8.140 -5.952 1.00 0.00 N ATOM 610 CA GLY A 44 -3.470 -7.419 -4.695 1.00 0.00 C ATOM 611 C GLY A 44 -4.185 -6.081 -4.891 1.00 0.00 C ATOM 612 O GLY A 44 -3.954 -5.389 -5.881 1.00 0.00 O ATOM 0 H GLY A 44 -2.460 -8.586 -6.112 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.014 -8.024 -3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.475 -7.247 -4.284 1.00 0.00 H new ATOM 616 N ASN A 45 -5.039 -5.757 -3.932 1.00 0.00 N ATOM 617 CA ASN A 45 -5.790 -4.514 -3.986 1.00 0.00 C ATOM 618 C ASN A 45 -5.510 -3.698 -2.722 1.00 0.00 C ATOM 619 O ASN A 45 -5.516 -4.239 -1.617 1.00 0.00 O ATOM 620 CB ASN A 45 -7.295 -4.781 -4.052 1.00 0.00 C ATOM 621 CG ASN A 45 -7.949 -3.964 -5.168 1.00 0.00 C ATOM 622 OD1 ASN A 45 -8.134 -2.762 -5.066 1.00 0.00 O ATOM 623 ND2 ASN A 45 -8.286 -4.679 -6.237 1.00 0.00 N ATOM 0 H ASN A 45 -5.228 -6.334 -3.112 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.480 -3.973 -4.880 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.472 -5.843 -4.222 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.755 -4.530 -3.096 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.727 -4.224 -7.036 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.103 -5.682 -6.258 1.00 0.00 H new ATOM 629 N ILE A 46 -5.271 -2.411 -2.927 1.00 0.00 N ATOM 630 CA ILE A 46 -4.989 -1.516 -1.818 1.00 0.00 C ATOM 631 C ILE A 46 -6.308 -1.022 -1.221 1.00 0.00 C ATOM 632 O ILE A 46 -7.127 -0.427 -1.921 1.00 0.00 O ATOM 633 CB ILE A 46 -4.054 -0.391 -2.263 1.00 0.00 C ATOM 634 CG1 ILE A 46 -2.743 -0.952 -2.815 1.00 0.00 C ATOM 635 CG2 ILE A 46 -3.816 0.606 -1.126 1.00 0.00 C ATOM 636 CD1 ILE A 46 -2.728 -0.908 -4.344 1.00 0.00 C ATOM 0 H ILE A 46 -5.267 -1.967 -3.845 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.458 -2.044 -1.026 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.538 0.153 -3.074 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.904 -0.377 -2.423 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.612 -1.980 -2.476 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.148 1.396 -1.469 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.767 1.042 -0.820 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.364 0.090 -0.279 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.785 -1.313 -4.710 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.554 -1.503 -4.733 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.835 0.124 -4.679 1.00 0.00 H new ATOM 647 N LYS A 47 -6.472 -1.284 0.068 1.00 0.00 N ATOM 648 CA LYS A 47 -7.678 -0.872 0.767 1.00 0.00 C ATOM 649 C LYS A 47 -7.423 0.463 1.470 1.00 0.00 C ATOM 650 O LYS A 47 -7.947 0.707 2.556 1.00 0.00 O ATOM 651 CB LYS A 47 -8.156 -1.979 1.707 1.00 0.00 C ATOM 652 CG LYS A 47 -7.897 -3.361 1.103 1.00 0.00 C ATOM 653 CD LYS A 47 -9.069 -4.307 1.374 1.00 0.00 C ATOM 654 CE LYS A 47 -9.914 -4.507 0.114 1.00 0.00 C ATOM 655 NZ LYS A 47 -9.897 -5.928 -0.301 1.00 0.00 N ATOM 0 H LYS A 47 -5.791 -1.776 0.646 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.492 -0.711 0.060 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.642 -1.895 2.665 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.221 -1.858 1.905 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.741 -3.268 0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.983 -3.780 1.523 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -8.692 -5.269 1.720 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -9.691 -3.902 2.173 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -10.939 -4.189 0.302 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -9.530 -3.882 -0.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -10.475 -6.046 -1.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.919 -6.220 -0.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -10.285 -6.517 0.463 1.00 0.00 H new ATOM 664 N ALA A 48 -6.619 1.293 0.821 1.00 0.00 N ATOM 665 CA ALA A 48 -6.289 2.598 1.369 1.00 0.00 C ATOM 666 C ALA A 48 -6.135 3.603 0.226 1.00 0.00 C ATOM 667 O ALA A 48 -6.042 3.216 -0.938 1.00 0.00 O ATOM 668 CB ALA A 48 -5.025 2.487 2.224 1.00 0.00 C ATOM 0 H ALA A 48 -6.186 1.087 -0.079 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.090 2.957 2.016 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.777 3.465 2.635 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.198 1.784 3.039 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.199 2.132 1.608 1.00 0.00 H new ATOM 674 N GLU A 49 -6.114 4.875 0.598 1.00 0.00 N ATOM 675 CA GLU A 49 -5.972 5.938 -0.382 1.00 0.00 C ATOM 676 C GLU A 49 -4.529 6.008 -0.884 1.00 0.00 C ATOM 677 O GLU A 49 -3.608 6.260 -0.109 1.00 0.00 O ATOM 678 CB GLU A 49 -6.415 7.282 0.201 1.00 0.00 C ATOM 679 CG GLU A 49 -6.036 8.435 -0.731 1.00 0.00 C ATOM 680 CD GLU A 49 -6.814 9.704 -0.376 1.00 0.00 C ATOM 681 OE1 GLU A 49 -6.213 10.699 0.056 1.00 0.00 O ATOM 682 OE2 GLU A 49 -8.088 9.633 -0.565 1.00 0.00 O ATOM 0 H GLU A 49 -6.193 5.193 1.564 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.620 5.714 -1.229 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.494 7.276 0.359 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.951 7.430 1.176 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.966 8.628 -0.660 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.241 8.155 -1.764 1.00 0.00 H new ATOM 688 N ILE A 50 -4.377 5.779 -2.181 1.00 0.00 N ATOM 689 CA ILE A 50 -3.062 5.813 -2.797 1.00 0.00 C ATOM 690 C ILE A 50 -2.661 7.267 -3.055 1.00 0.00 C ATOM 691 O ILE A 50 -3.433 8.035 -3.629 1.00 0.00 O ATOM 692 CB ILE A 50 -3.035 4.936 -4.051 1.00 0.00 C ATOM 693 CG1 ILE A 50 -3.423 3.494 -3.720 1.00 0.00 C ATOM 694 CG2 ILE A 50 -1.676 5.019 -4.749 1.00 0.00 C ATOM 695 CD1 ILE A 50 -2.827 2.518 -4.737 1.00 0.00 C ATOM 0 H ILE A 50 -5.143 5.569 -2.821 1.00 0.00 H new ATOM 0 HA ILE A 50 -2.316 5.391 -2.124 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.779 5.317 -4.750 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.073 3.240 -2.719 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -4.509 3.399 -3.712 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.684 4.387 -5.637 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -1.479 6.051 -5.040 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.896 4.679 -4.068 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.118 1.500 -4.478 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.198 2.759 -5.733 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.740 2.599 -4.725 1.00 0.00 H new ATOM 706 N ILE A 51 -1.456 7.601 -2.619 1.00 0.00 N ATOM 707 CA ILE A 51 -0.943 8.950 -2.796 1.00 0.00 C ATOM 708 C ILE A 51 -0.319 9.075 -4.187 1.00 0.00 C ATOM 709 O ILE A 51 -0.748 9.901 -4.991 1.00 0.00 O ATOM 710 CB ILE A 51 0.012 9.313 -1.657 1.00 0.00 C ATOM 711 CG1 ILE A 51 -0.752 9.877 -0.458 1.00 0.00 C ATOM 712 CG2 ILE A 51 1.104 10.269 -2.143 1.00 0.00 C ATOM 713 CD1 ILE A 51 -1.361 8.752 0.381 1.00 0.00 C ATOM 0 H ILE A 51 -0.819 6.962 -2.143 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.754 9.677 -2.744 1.00 0.00 H new ATOM 0 HB ILE A 51 0.507 8.401 -1.322 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.079 10.473 0.159 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.541 10.544 -0.806 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.770 10.512 -1.315 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.675 9.794 -2.941 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.646 11.183 -2.520 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.899 9.179 1.227 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.051 8.173 -0.233 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.567 8.101 0.747 1.00 0.00 H new ATOM 724 N GLU A 52 0.683 8.243 -4.428 1.00 0.00 N ATOM 725 CA GLU A 52 1.370 8.251 -5.708 1.00 0.00 C ATOM 726 C GLU A 52 2.617 7.366 -5.647 1.00 0.00 C ATOM 727 O GLU A 52 2.823 6.644 -4.672 1.00 0.00 O ATOM 728 CB GLU A 52 1.731 9.677 -6.129 1.00 0.00 C ATOM 729 CG GLU A 52 1.136 10.012 -7.498 1.00 0.00 C ATOM 730 CD GLU A 52 2.207 10.569 -8.439 1.00 0.00 C ATOM 731 OE1 GLU A 52 3.317 10.021 -8.508 1.00 0.00 O ATOM 732 OE2 GLU A 52 1.851 11.609 -9.114 1.00 0.00 O ATOM 0 H GLU A 52 1.036 7.559 -3.759 1.00 0.00 H new ATOM 0 HA GLU A 52 0.696 7.845 -6.462 1.00 0.00 H new ATOM 0 HB2 GLU A 52 1.362 10.384 -5.386 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.815 9.787 -6.163 1.00 0.00 H new ATOM 0 HG2 GLU A 52 0.693 9.117 -7.935 1.00 0.00 H new ATOM 0 HG3 GLU A 52 0.334 10.741 -7.382 1.00 0.00 H new ATOM 738 N TYR A 53 3.415 7.450 -6.701 1.00 0.00 N ATOM 739 CA TYR A 53 4.636 6.665 -6.778 1.00 0.00 C ATOM 740 C TYR A 53 5.686 7.186 -5.796 1.00 0.00 C ATOM 741 O TYR A 53 5.856 8.394 -5.647 1.00 0.00 O ATOM 742 CB TYR A 53 5.159 6.840 -8.206 1.00 0.00 C ATOM 743 CG TYR A 53 4.280 6.188 -9.276 1.00 0.00 C ATOM 744 CD1 TYR A 53 4.432 4.847 -9.570 1.00 0.00 C ATOM 745 CD2 TYR A 53 3.335 6.939 -9.945 1.00 0.00 C ATOM 746 CE1 TYR A 53 3.604 4.234 -10.576 1.00 0.00 C ATOM 747 CE2 TYR A 53 2.509 6.325 -10.952 1.00 0.00 C ATOM 748 CZ TYR A 53 2.684 5.003 -11.217 1.00 0.00 C ATOM 749 OH TYR A 53 1.903 4.423 -12.168 1.00 0.00 O ATOM 0 H TYR A 53 3.241 8.049 -7.508 1.00 0.00 H new ATOM 0 HA TYR A 53 4.439 5.622 -6.529 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.246 7.905 -8.422 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.162 6.419 -8.269 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.171 4.259 -9.046 1.00 0.00 H new ATOM 0 HD2 TYR A 53 3.215 7.987 -9.713 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.711 3.187 -10.816 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.767 6.902 -11.485 1.00 0.00 H new ATOM 0 HH TYR A 53 1.291 5.091 -12.541 1.00 0.00 H new ATOM 758 N VAL A 54 6.364 6.247 -5.151 1.00 0.00 N ATOM 759 CA VAL A 54 7.393 6.596 -4.186 1.00 0.00 C ATOM 760 C VAL A 54 8.720 6.804 -4.917 1.00 0.00 C ATOM 761 O VAL A 54 8.830 6.516 -6.108 1.00 0.00 O ATOM 762 CB VAL A 54 7.472 5.526 -3.095 1.00 0.00 C ATOM 763 CG1 VAL A 54 7.712 6.160 -1.724 1.00 0.00 C ATOM 764 CG2 VAL A 54 6.211 4.658 -3.086 1.00 0.00 C ATOM 0 H VAL A 54 6.221 5.245 -5.278 1.00 0.00 H new ATOM 0 HA VAL A 54 7.147 7.533 -3.686 1.00 0.00 H new ATOM 0 HB VAL A 54 8.321 4.880 -3.319 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.764 5.379 -0.966 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.650 6.714 -1.739 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.893 6.839 -1.489 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.293 3.906 -2.302 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.339 5.285 -2.898 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.102 4.165 -4.052 1.00 0.00 H new ATOM 774 N ASP A 55 9.697 7.303 -4.173 1.00 0.00 N ATOM 775 CA ASP A 55 11.013 7.553 -4.735 1.00 0.00 C ATOM 776 C ASP A 55 11.986 6.480 -4.242 1.00 0.00 C ATOM 777 O ASP A 55 13.063 6.304 -4.809 1.00 0.00 O ATOM 778 CB ASP A 55 11.550 8.916 -4.295 1.00 0.00 C ATOM 779 CG ASP A 55 12.541 9.564 -5.264 1.00 0.00 C ATOM 780 OD1 ASP A 55 12.164 10.401 -6.098 1.00 0.00 O ATOM 781 OD2 ASP A 55 13.763 9.173 -5.137 1.00 0.00 O ATOM 0 H ASP A 55 9.603 7.541 -3.186 1.00 0.00 H new ATOM 0 HA ASP A 55 10.925 7.534 -5.821 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.708 9.593 -4.154 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.034 8.803 -3.325 1.00 0.00 H new ATOM 786 N GLN A 56 11.571 5.789 -3.189 1.00 0.00 N ATOM 787 CA GLN A 56 12.393 4.738 -2.613 1.00 0.00 C ATOM 788 C GLN A 56 12.354 3.490 -3.498 1.00 0.00 C ATOM 789 O GLN A 56 11.692 2.509 -3.165 1.00 0.00 O ATOM 790 CB GLN A 56 11.946 4.413 -1.186 1.00 0.00 C ATOM 791 CG GLN A 56 12.944 4.954 -0.162 1.00 0.00 C ATOM 792 CD GLN A 56 13.026 4.038 1.061 1.00 0.00 C ATOM 793 OE1 GLN A 56 12.074 3.862 1.802 1.00 0.00 O ATOM 794 NE2 GLN A 56 14.216 3.467 1.229 1.00 0.00 N ATOM 0 H GLN A 56 10.677 5.937 -2.721 1.00 0.00 H new ATOM 0 HA GLN A 56 13.422 5.093 -2.564 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.962 4.844 -1.002 1.00 0.00 H new ATOM 0 HB3 GLN A 56 11.848 3.334 -1.069 1.00 0.00 H new ATOM 0 HG2 GLN A 56 13.929 5.043 -0.621 1.00 0.00 H new ATOM 0 HG3 GLN A 56 12.645 5.955 0.148 1.00 0.00 H new ATOM 0 HE21 GLN A 56 14.971 3.658 0.570 1.00 0.00 H new ATOM 0 HE22 GLN A 56 14.373 2.838 2.017 1.00 0.00 H new ATOM 801 N ILE A 57 13.074 3.568 -4.607 1.00 0.00 N ATOM 802 CA ILE A 57 13.132 2.457 -5.542 1.00 0.00 C ATOM 803 C ILE A 57 13.599 1.200 -4.805 1.00 0.00 C ATOM 804 O ILE A 57 14.021 1.273 -3.651 1.00 0.00 O ATOM 805 CB ILE A 57 13.996 2.818 -6.751 1.00 0.00 C ATOM 806 CG1 ILE A 57 13.698 4.239 -7.233 1.00 0.00 C ATOM 807 CG2 ILE A 57 13.832 1.787 -7.870 1.00 0.00 C ATOM 808 CD1 ILE A 57 14.966 5.096 -7.234 1.00 0.00 C ATOM 0 H ILE A 57 13.623 4.384 -4.879 1.00 0.00 H new ATOM 0 HA ILE A 57 12.141 2.243 -5.941 1.00 0.00 H new ATOM 0 HB ILE A 57 15.041 2.795 -6.443 1.00 0.00 H new ATOM 0 HG12 ILE A 57 13.277 4.205 -8.238 1.00 0.00 H new ATOM 0 HG13 ILE A 57 12.947 4.695 -6.588 1.00 0.00 H new ATOM 0 HG21 ILE A 57 14.457 2.068 -8.718 1.00 0.00 H new ATOM 0 HG22 ILE A 57 14.133 0.805 -7.507 1.00 0.00 H new ATOM 0 HG23 ILE A 57 12.789 1.754 -8.184 1.00 0.00 H new ATOM 0 HD11 ILE A 57 14.726 6.101 -7.581 1.00 0.00 H new ATOM 0 HD12 ILE A 57 15.371 5.148 -6.223 1.00 0.00 H new ATOM 0 HD13 ILE A 57 15.706 4.650 -7.899 1.00 0.00 H new ATOM 819 N GLU A 58 13.509 0.077 -5.502 1.00 0.00 N ATOM 820 CA GLU A 58 13.918 -1.195 -4.928 1.00 0.00 C ATOM 821 C GLU A 58 15.435 -1.363 -5.038 1.00 0.00 C ATOM 822 O GLU A 58 16.127 -0.476 -5.536 1.00 0.00 O ATOM 823 CB GLU A 58 13.186 -2.359 -5.598 1.00 0.00 C ATOM 824 CG GLU A 58 12.934 -3.493 -4.603 1.00 0.00 C ATOM 825 CD GLU A 58 13.797 -4.713 -4.931 1.00 0.00 C ATOM 826 OE1 GLU A 58 15.015 -4.576 -5.120 1.00 0.00 O ATOM 827 OE2 GLU A 58 13.161 -5.834 -4.984 1.00 0.00 O ATOM 0 H GLU A 58 13.159 0.021 -6.458 1.00 0.00 H new ATOM 0 HA GLU A 58 13.648 -1.200 -3.872 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.237 -2.010 -6.006 1.00 0.00 H new ATOM 0 HB3 GLU A 58 13.776 -2.730 -6.436 1.00 0.00 H new ATOM 0 HG2 GLU A 58 13.153 -3.150 -3.592 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.881 -3.772 -4.624 1.00 0.00 H new TER 833 GLU A 58