USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 328 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 34 CYS SG : rot -144:sc= -4.71! USER MOD Set 1.2: A 39 CYS SG : rot 98:sc= -1.29 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -7.79! C(o=-19!,f=-18!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -5.56! C(o=-19!,f=-18!) USER MOD Single : A 22 LYS NZ :NH3+ -160:sc= -0.0205 (180deg=-0.27) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 143:sc= -2.24! (180deg=-5.08!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -162:sc= -3.63! USER MOD Single : A 40 THR OG1 : rot -47:sc= -0.342! 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 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.128) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc=-0.00578 X(o=-0.0058,f=-0.3) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.646 X(o=-0.65,f=-0.17) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.696 7.061 5.944 1.00 0.00 N ATOM 93 CA ILE A 20 -5.275 6.616 5.911 1.00 0.00 C ATOM 94 C ILE A 20 -4.861 6.338 4.467 1.00 0.00 C ATOM 95 O ILE A 20 -3.770 6.667 4.046 1.00 0.00 O ATOM 96 CB ILE A 20 -5.120 5.341 6.742 1.00 0.00 C ATOM 97 CG1 ILE A 20 -6.080 5.386 7.935 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.682 5.233 7.250 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.981 6.750 8.620 1.00 0.00 C ATOM 0 HA ILE A 20 -4.640 7.399 6.326 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.352 4.475 6.122 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.102 5.209 7.600 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.835 4.594 8.642 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.573 4.324 7.842 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.998 5.198 6.402 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.449 6.099 7.869 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.664 6.781 9.469 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.961 6.908 8.969 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.247 7.534 7.911 1.00 0.00 H new ATOM 111 N ASP A 21 -5.727 5.732 3.705 1.00 0.00 N ATOM 112 CA ASP A 21 -5.391 5.429 2.287 1.00 0.00 C ATOM 113 C ASP A 21 -5.676 6.655 1.417 1.00 0.00 C ATOM 114 O ASP A 21 -5.564 6.610 0.208 1.00 0.00 O ATOM 115 CB ASP A 21 -6.241 4.252 1.803 1.00 0.00 C ATOM 116 CG ASP A 21 -6.448 3.265 2.953 1.00 0.00 C ATOM 117 OD1 ASP A 21 -5.504 2.568 3.286 1.00 0.00 O ATOM 118 OD2 ASP A 21 -7.547 3.223 3.481 1.00 0.00 O ATOM 0 H ASP A 21 -6.655 5.433 4.004 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.334 5.172 2.213 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.204 4.610 1.440 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.750 3.755 0.967 1.00 0.00 H new ATOM 123 N LYS A 22 -6.046 7.752 2.021 1.00 0.00 N ATOM 124 CA LYS A 22 -6.339 8.977 1.227 1.00 0.00 C ATOM 125 C LYS A 22 -5.083 9.845 1.140 1.00 0.00 C ATOM 126 O LYS A 22 -5.118 10.957 0.650 1.00 0.00 O ATOM 127 CB LYS A 22 -7.462 9.767 1.903 1.00 0.00 C ATOM 128 CG LYS A 22 -8.447 10.266 0.843 1.00 0.00 C ATOM 129 CD LYS A 22 -8.767 11.740 1.096 1.00 0.00 C ATOM 130 CE LYS A 22 -9.789 11.855 2.229 1.00 0.00 C ATOM 131 NZ LYS A 22 -11.134 11.461 1.724 1.00 0.00 N ATOM 0 H LYS A 22 -6.158 7.852 3.030 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.650 8.691 0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.979 9.137 2.627 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.046 10.611 2.454 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.020 10.141 -0.152 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.362 9.674 0.874 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.857 12.281 1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.161 12.198 0.189 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.499 11.214 3.062 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.815 12.877 2.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.867 11.847 2.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.268 11.837 0.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.207 10.424 1.703 1.00 0.00 H new ATOM 145 N TYR A 23 -3.970 9.351 1.613 1.00 0.00 N ATOM 146 CA TYR A 23 -2.717 10.155 1.553 1.00 0.00 C ATOM 147 C TYR A 23 -1.507 9.222 1.460 1.00 0.00 C ATOM 148 O TYR A 23 -0.546 9.501 0.771 1.00 0.00 O ATOM 149 CB TYR A 23 -2.601 11.014 2.814 1.00 0.00 C ATOM 150 CG TYR A 23 -3.686 12.064 2.809 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.659 13.095 1.862 1.00 0.00 C ATOM 152 CD2 TYR A 23 -4.720 12.007 3.752 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.665 14.068 1.858 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.726 12.979 3.747 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.698 14.010 2.800 1.00 0.00 C ATOM 156 OH TYR A 23 -6.691 14.970 2.796 1.00 0.00 O ATOM 0 H TYR A 23 -3.875 8.428 2.037 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.745 10.798 0.673 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.689 10.389 3.702 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.621 11.489 2.855 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.862 13.139 1.135 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -4.741 11.212 4.483 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.644 14.864 1.128 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.524 12.934 4.473 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.331 14.782 3.514 1.00 0.00 H new ATOM 166 N VAL A 24 -1.545 8.116 2.147 1.00 0.00 N ATOM 167 CA VAL A 24 -0.398 7.167 2.099 1.00 0.00 C ATOM 168 C VAL A 24 0.029 6.952 0.644 1.00 0.00 C ATOM 169 O VAL A 24 -0.689 6.368 -0.143 1.00 0.00 O ATOM 170 CB VAL A 24 -0.817 5.828 2.707 1.00 0.00 C ATOM 171 CG1 VAL A 24 0.292 4.799 2.491 1.00 0.00 C ATOM 172 CG2 VAL A 24 -1.064 6.005 4.207 1.00 0.00 C ATOM 0 H VAL A 24 -2.322 7.827 2.741 1.00 0.00 H new ATOM 0 HA VAL A 24 0.436 7.580 2.666 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.731 5.481 2.226 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.007 3.845 2.925 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.468 4.673 1.423 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.207 5.144 2.971 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.363 5.051 4.642 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.150 6.352 4.688 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.856 6.738 4.361 1.00 0.00 H new ATOM 182 N LYS A 25 1.194 7.417 0.281 1.00 0.00 N ATOM 183 CA LYS A 25 1.663 7.236 -1.122 1.00 0.00 C ATOM 184 C LYS A 25 2.872 6.298 -1.139 1.00 0.00 C ATOM 185 O LYS A 25 3.976 6.687 -0.811 1.00 0.00 O ATOM 186 CB LYS A 25 2.062 8.592 -1.707 1.00 0.00 C ATOM 187 CG LYS A 25 2.001 8.526 -3.235 1.00 0.00 C ATOM 188 CD LYS A 25 0.595 8.109 -3.672 1.00 0.00 C ATOM 189 CE LYS A 25 0.211 8.863 -4.946 1.00 0.00 C ATOM 190 NZ LYS A 25 0.641 8.075 -6.137 1.00 0.00 N ATOM 0 H LYS A 25 1.840 7.914 0.895 1.00 0.00 H new ATOM 0 HA LYS A 25 0.860 6.805 -1.720 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.393 9.370 -1.339 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.068 8.858 -1.384 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.253 9.497 -3.662 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.736 7.813 -3.608 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.562 7.034 -3.849 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.122 8.324 -2.880 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.866 9.027 -4.974 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.683 9.845 -4.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.381 8.587 -7.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.672 7.941 -6.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.171 7.147 -6.128 1.00 0.00 H new ATOM 204 N GLU A 26 2.674 5.065 -1.516 1.00 0.00 N ATOM 205 CA GLU A 26 3.813 4.104 -1.552 1.00 0.00 C ATOM 206 C GLU A 26 4.436 4.098 -2.949 1.00 0.00 C ATOM 207 O GLU A 26 3.765 3.880 -3.938 1.00 0.00 O ATOM 208 CB GLU A 26 3.305 2.700 -1.216 1.00 0.00 C ATOM 209 CG GLU A 26 2.465 2.169 -2.378 1.00 0.00 C ATOM 210 CD GLU A 26 1.272 1.385 -1.830 1.00 0.00 C ATOM 211 OE1 GLU A 26 1.264 1.112 -0.640 1.00 0.00 O ATOM 212 OE2 GLU A 26 0.386 1.074 -2.608 1.00 0.00 O ATOM 0 H GLU A 26 1.773 4.681 -1.801 1.00 0.00 H new ATOM 0 HA GLU A 26 4.564 4.406 -0.822 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.146 2.033 -1.027 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.708 2.726 -0.304 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.117 2.996 -2.996 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.073 1.528 -3.016 1.00 0.00 H new ATOM 219 N MET A 27 5.718 4.334 -3.038 1.00 0.00 N ATOM 220 CA MET A 27 6.383 4.339 -4.372 1.00 0.00 C ATOM 221 C MET A 27 6.895 2.931 -4.689 1.00 0.00 C ATOM 222 O MET A 27 7.270 2.191 -3.797 1.00 0.00 O ATOM 223 CB MET A 27 7.559 5.317 -4.351 1.00 0.00 C ATOM 224 CG MET A 27 7.088 6.671 -3.816 1.00 0.00 C ATOM 225 SD MET A 27 6.648 7.747 -5.203 1.00 0.00 S ATOM 226 CE MET A 27 5.092 6.932 -5.637 1.00 0.00 C ATOM 0 H MET A 27 6.332 4.523 -2.246 1.00 0.00 H new ATOM 0 HA MET A 27 5.668 4.647 -5.135 1.00 0.00 H new ATOM 0 HB2 MET A 27 8.360 4.925 -3.724 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.967 5.433 -5.355 1.00 0.00 H new ATOM 0 HG2 MET A 27 6.228 6.536 -3.160 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.875 7.132 -3.219 1.00 0.00 H new ATOM 0 HE1 MET A 27 4.363 7.681 -5.946 1.00 0.00 H new ATOM 0 HE2 MET A 27 5.263 6.233 -6.455 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.711 6.391 -4.771 1.00 0.00 H new ATOM 236 N PRO A 28 6.899 2.605 -5.959 1.00 0.00 N ATOM 237 CA PRO A 28 7.352 1.288 -6.437 1.00 0.00 C ATOM 238 C PRO A 28 8.867 1.165 -6.290 1.00 0.00 C ATOM 239 O PRO A 28 9.433 0.103 -6.450 1.00 0.00 O ATOM 240 CB PRO A 28 6.915 1.261 -7.905 1.00 0.00 C ATOM 241 CG PRO A 28 6.734 2.735 -8.330 1.00 0.00 C ATOM 242 CD PRO A 28 6.478 3.529 -7.034 1.00 0.00 C ATOM 0 HA PRO A 28 6.934 0.454 -5.874 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.663 0.767 -8.525 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.985 0.705 -8.024 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.622 3.104 -8.843 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.899 2.841 -9.022 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.053 4.455 -7.013 1.00 0.00 H new ATOM 0 HD3 PRO A 28 5.428 3.804 -6.935 1.00 0.00 H new ATOM 250 N ASP A 29 9.522 2.241 -5.959 1.00 0.00 N ATOM 251 CA ASP A 29 10.992 2.181 -5.769 1.00 0.00 C ATOM 252 C ASP A 29 11.272 1.891 -4.294 1.00 0.00 C ATOM 253 O ASP A 29 12.350 2.138 -3.795 1.00 0.00 O ATOM 254 CB ASP A 29 11.622 3.520 -6.165 1.00 0.00 C ATOM 255 CG ASP A 29 11.242 4.589 -5.139 1.00 0.00 C ATOM 256 OD1 ASP A 29 10.058 4.772 -4.915 1.00 0.00 O ATOM 257 OD2 ASP A 29 12.143 5.207 -4.596 1.00 0.00 O ATOM 0 H ASP A 29 9.101 3.158 -5.812 1.00 0.00 H new ATOM 0 HA ASP A 29 11.421 1.397 -6.394 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.706 3.422 -6.218 1.00 0.00 H new ATOM 0 HB3 ASP A 29 11.280 3.815 -7.157 1.00 0.00 H new ATOM 262 N LYS A 30 10.285 1.383 -3.594 1.00 0.00 N ATOM 263 CA LYS A 30 10.458 1.079 -2.147 1.00 0.00 C ATOM 264 C LYS A 30 10.493 2.388 -1.367 1.00 0.00 C ATOM 265 O LYS A 30 11.424 2.666 -0.637 1.00 0.00 O ATOM 266 CB LYS A 30 11.755 0.295 -1.918 1.00 0.00 C ATOM 267 CG LYS A 30 11.421 -1.169 -1.626 1.00 0.00 C ATOM 268 CD LYS A 30 12.716 -1.976 -1.513 1.00 0.00 C ATOM 269 CE LYS A 30 12.385 -3.467 -1.438 1.00 0.00 C ATOM 270 NZ LYS A 30 12.542 -4.078 -2.788 1.00 0.00 N ATOM 0 H LYS A 30 9.362 1.166 -3.971 1.00 0.00 H new ATOM 0 HA LYS A 30 9.624 0.468 -1.803 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.395 0.365 -2.798 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.311 0.726 -1.085 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.851 -1.245 -0.700 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.795 -1.576 -2.420 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.356 -1.778 -2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.270 -1.671 -0.626 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.044 -3.961 -0.724 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.365 -3.607 -1.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.317 -5.092 -2.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.896 -3.612 -3.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.523 -3.956 -3.112 1.00 0.00 H new ATOM 284 N THR A 31 9.482 3.199 -1.520 1.00 0.00 N ATOM 285 CA THR A 31 9.454 4.494 -0.792 1.00 0.00 C ATOM 286 C THR A 31 8.055 4.743 -0.226 1.00 0.00 C ATOM 287 O THR A 31 7.150 3.951 -0.403 1.00 0.00 O ATOM 288 CB THR A 31 9.822 5.622 -1.750 1.00 0.00 C ATOM 289 OG1 THR A 31 10.801 5.161 -2.671 1.00 0.00 O ATOM 290 CG2 THR A 31 10.379 6.807 -0.959 1.00 0.00 C ATOM 0 H THR A 31 8.676 3.019 -2.118 1.00 0.00 H new ATOM 0 HA THR A 31 10.171 4.460 0.028 1.00 0.00 H new ATOM 0 HB THR A 31 8.933 5.939 -2.295 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.239 5.929 -3.095 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.641 7.612 -1.646 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.626 7.161 -0.256 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.268 6.493 -0.411 1.00 0.00 H new ATOM 298 N PHE A 32 7.874 5.843 0.451 1.00 0.00 N ATOM 299 CA PHE A 32 6.539 6.161 1.033 1.00 0.00 C ATOM 300 C PHE A 32 6.443 7.671 1.260 1.00 0.00 C ATOM 301 O PHE A 32 7.432 8.330 1.511 1.00 0.00 O ATOM 302 CB PHE A 32 6.372 5.432 2.369 1.00 0.00 C ATOM 303 CG PHE A 32 5.433 4.263 2.193 1.00 0.00 C ATOM 304 CD1 PHE A 32 5.912 3.049 1.688 1.00 0.00 C ATOM 305 CD2 PHE A 32 4.081 4.396 2.533 1.00 0.00 C ATOM 306 CE1 PHE A 32 5.039 1.966 1.523 1.00 0.00 C ATOM 307 CE2 PHE A 32 3.209 3.313 2.368 1.00 0.00 C ATOM 308 CZ PHE A 32 3.688 2.100 1.863 1.00 0.00 C ATOM 0 H PHE A 32 8.598 6.540 0.627 1.00 0.00 H new ATOM 0 HA PHE A 32 5.754 5.838 0.349 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.340 5.083 2.728 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.980 6.116 3.122 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.955 2.947 1.425 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.711 5.333 2.922 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.408 1.029 1.134 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.166 3.414 2.631 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.014 1.266 1.735 1.00 0.00 H new ATOM 318 N GLU A 33 5.265 8.229 1.169 1.00 0.00 N ATOM 319 CA GLU A 33 5.132 9.698 1.374 1.00 0.00 C ATOM 320 C GLU A 33 3.740 10.034 1.913 1.00 0.00 C ATOM 321 O GLU A 33 2.750 9.945 1.213 1.00 0.00 O ATOM 322 CB GLU A 33 5.343 10.416 0.039 1.00 0.00 C ATOM 323 CG GLU A 33 5.769 11.863 0.298 1.00 0.00 C ATOM 324 CD GLU A 33 7.113 12.130 -0.380 1.00 0.00 C ATOM 325 OE1 GLU A 33 8.067 11.444 -0.052 1.00 0.00 O ATOM 326 OE2 GLU A 33 7.166 13.017 -1.216 1.00 0.00 O ATOM 0 H GLU A 33 4.397 7.735 0.963 1.00 0.00 H new ATOM 0 HA GLU A 33 5.881 10.025 2.096 1.00 0.00 H new ATOM 0 HB2 GLU A 33 6.105 9.901 -0.546 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.424 10.396 -0.546 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.014 12.549 -0.085 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.849 12.043 1.370 1.00 0.00 H new ATOM 333 N CYS A 34 3.662 10.440 3.150 1.00 0.00 N ATOM 334 CA CYS A 34 2.344 10.809 3.739 1.00 0.00 C ATOM 335 C CYS A 34 1.823 12.053 3.014 1.00 0.00 C ATOM 336 O CYS A 34 2.299 13.151 3.227 1.00 0.00 O ATOM 337 CB CYS A 34 2.540 11.107 5.227 1.00 0.00 C ATOM 338 SG CYS A 34 0.944 11.305 6.060 1.00 0.00 S ATOM 0 H CYS A 34 4.458 10.532 3.781 1.00 0.00 H new ATOM 0 HA CYS A 34 1.625 9.997 3.628 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.101 10.297 5.694 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.132 12.014 5.346 1.00 0.00 H new ATOM 0 HG CYS A 34 1.045 12.217 6.981 1.00 0.00 H new ATOM 343 N LEU A 35 0.863 11.889 2.144 1.00 0.00 N ATOM 344 CA LEU A 35 0.327 13.059 1.386 1.00 0.00 C ATOM 345 C LEU A 35 -0.538 13.939 2.292 1.00 0.00 C ATOM 346 O LEU A 35 -1.129 14.902 1.844 1.00 0.00 O ATOM 347 CB LEU A 35 -0.523 12.562 0.217 1.00 0.00 C ATOM 348 CG LEU A 35 0.280 11.563 -0.618 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.676 10.732 -1.478 1.00 0.00 C ATOM 350 CD2 LEU A 35 1.247 12.324 -1.526 1.00 0.00 C ATOM 0 H LEU A 35 0.425 10.994 1.924 1.00 0.00 H new ATOM 0 HA LEU A 35 1.167 13.647 1.017 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.432 12.090 0.591 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.832 13.403 -0.403 1.00 0.00 H new ATOM 0 HG LEU A 35 0.841 10.903 0.044 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.104 10.020 -2.073 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.369 10.192 -0.833 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.236 11.392 -2.141 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.821 11.615 -2.122 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.683 12.982 -2.188 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.927 12.919 -0.916 1.00 0.00 H new ATOM 362 N PHE A 36 -0.625 13.630 3.556 1.00 0.00 N ATOM 363 CA PHE A 36 -1.458 14.470 4.456 1.00 0.00 C ATOM 364 C PHE A 36 -0.958 15.915 4.407 1.00 0.00 C ATOM 365 O PHE A 36 0.234 16.152 4.359 1.00 0.00 O ATOM 366 CB PHE A 36 -1.343 13.942 5.884 1.00 0.00 C ATOM 367 CG PHE A 36 -2.176 14.796 6.806 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.629 15.950 7.377 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.490 14.427 7.098 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.399 16.735 8.242 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.262 15.209 7.963 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.716 16.363 8.537 1.00 0.00 C ATOM 0 H PHE A 36 -0.159 12.839 4.000 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.499 14.434 4.134 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.679 12.906 5.928 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.301 13.953 6.204 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.612 16.235 7.150 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.911 13.536 6.655 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.978 17.627 8.682 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.279 14.923 8.188 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.310 16.966 9.207 1.00 0.00 H new ATOM 382 N PRO A 37 -1.880 16.843 4.427 1.00 0.00 N ATOM 383 CA PRO A 37 -1.550 18.275 4.389 1.00 0.00 C ATOM 384 C PRO A 37 -1.012 18.720 5.746 1.00 0.00 C ATOM 385 O PRO A 37 -1.705 18.705 6.742 1.00 0.00 O ATOM 386 CB PRO A 37 -2.886 18.949 4.062 1.00 0.00 C ATOM 387 CG PRO A 37 -3.989 17.947 4.475 1.00 0.00 C ATOM 388 CD PRO A 37 -3.328 16.555 4.495 1.00 0.00 C ATOM 0 HA PRO A 37 -0.778 18.526 3.661 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.991 19.888 4.605 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.953 19.185 3.000 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.395 18.198 5.455 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.820 17.972 3.770 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.583 16.006 5.401 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.654 15.947 3.651 1.00 0.00 H new ATOM 396 N GLY A 38 0.234 19.099 5.788 1.00 0.00 N ATOM 397 CA GLY A 38 0.840 19.527 7.075 1.00 0.00 C ATOM 398 C GLY A 38 1.916 18.514 7.460 1.00 0.00 C ATOM 399 O GLY A 38 2.808 18.801 8.232 1.00 0.00 O ATOM 0 H GLY A 38 0.859 19.130 4.983 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.273 20.522 6.978 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.078 19.585 7.852 1.00 0.00 H new ATOM 403 N CYS A 39 1.836 17.326 6.921 1.00 0.00 N ATOM 404 CA CYS A 39 2.854 16.290 7.249 1.00 0.00 C ATOM 405 C CYS A 39 4.225 16.737 6.737 1.00 0.00 C ATOM 406 O CYS A 39 4.339 17.669 5.966 1.00 0.00 O ATOM 407 CB CYS A 39 2.472 14.972 6.575 1.00 0.00 C ATOM 408 SG CYS A 39 3.374 13.614 7.359 1.00 0.00 S ATOM 0 H CYS A 39 1.110 17.030 6.269 1.00 0.00 H new ATOM 0 HA CYS A 39 2.895 16.154 8.330 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.398 14.806 6.658 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.707 15.013 5.511 1.00 0.00 H new ATOM 0 HG CYS A 39 2.613 13.041 8.243 1.00 0.00 H new ATOM 413 N THR A 40 5.267 16.073 7.159 1.00 0.00 N ATOM 414 CA THR A 40 6.631 16.452 6.697 1.00 0.00 C ATOM 415 C THR A 40 7.578 15.267 6.896 1.00 0.00 C ATOM 416 O THR A 40 8.766 15.436 7.091 1.00 0.00 O ATOM 417 CB THR A 40 7.130 17.650 7.509 1.00 0.00 C ATOM 418 OG1 THR A 40 6.025 18.462 7.879 1.00 0.00 O ATOM 419 CG2 THR A 40 8.109 18.468 6.667 1.00 0.00 C ATOM 0 H THR A 40 5.231 15.284 7.804 1.00 0.00 H new ATOM 0 HA THR A 40 6.599 16.720 5.641 1.00 0.00 H new ATOM 0 HB THR A 40 7.637 17.295 8.406 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.449 18.605 7.099 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.463 19.320 7.247 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.957 17.843 6.385 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.606 18.824 5.768 1.00 0.00 H new ATOM 427 N LYS A 41 7.064 14.066 6.852 1.00 0.00 N ATOM 428 CA LYS A 41 7.939 12.874 7.044 1.00 0.00 C ATOM 429 C LYS A 41 7.624 11.820 5.979 1.00 0.00 C ATOM 430 O LYS A 41 6.481 11.590 5.637 1.00 0.00 O ATOM 431 CB LYS A 41 7.696 12.282 8.434 1.00 0.00 C ATOM 432 CG LYS A 41 8.674 12.905 9.433 1.00 0.00 C ATOM 433 CD LYS A 41 9.640 11.831 9.938 1.00 0.00 C ATOM 434 CE LYS A 41 8.845 10.632 10.457 1.00 0.00 C ATOM 435 NZ LYS A 41 9.250 10.337 11.860 1.00 0.00 N ATOM 0 H LYS A 41 6.078 13.860 6.692 1.00 0.00 H new ATOM 0 HA LYS A 41 8.982 13.176 6.952 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.669 12.472 8.747 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.826 11.200 8.408 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.229 13.714 8.959 1.00 0.00 H new ATOM 0 HG3 LYS A 41 8.128 13.341 10.270 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.306 11.519 9.133 1.00 0.00 H new ATOM 0 HD3 LYS A 41 10.268 12.236 10.732 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.777 10.844 10.413 1.00 0.00 H new ATOM 0 HE3 LYS A 41 9.024 9.762 9.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.710 9.522 12.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.266 10.118 11.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.057 11.165 12.458 1.00 0.00 H new ATOM 449 N THR A 42 8.633 11.174 5.460 1.00 0.00 N ATOM 450 CA THR A 42 8.401 10.127 4.423 1.00 0.00 C ATOM 451 C THR A 42 9.064 8.823 4.872 1.00 0.00 C ATOM 452 O THR A 42 9.960 8.825 5.693 1.00 0.00 O ATOM 453 CB THR A 42 9.010 10.579 3.093 1.00 0.00 C ATOM 454 OG1 THR A 42 10.375 10.186 3.039 1.00 0.00 O ATOM 455 CG2 THR A 42 8.909 12.100 2.973 1.00 0.00 C ATOM 0 H THR A 42 9.610 11.326 5.710 1.00 0.00 H new ATOM 0 HA THR A 42 7.330 9.970 4.293 1.00 0.00 H new ATOM 0 HB THR A 42 8.466 10.116 2.269 1.00 0.00 H new ATOM 0 HG1 THR A 42 10.765 10.474 2.187 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.343 12.420 2.026 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.862 12.399 3.012 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.450 12.567 3.796 1.00 0.00 H new ATOM 463 N PHE A 43 8.629 7.707 4.352 1.00 0.00 N ATOM 464 CA PHE A 43 9.237 6.411 4.769 1.00 0.00 C ATOM 465 C PHE A 43 9.475 5.534 3.538 1.00 0.00 C ATOM 466 O PHE A 43 9.625 6.023 2.436 1.00 0.00 O ATOM 467 CB PHE A 43 8.294 5.694 5.738 1.00 0.00 C ATOM 468 CG PHE A 43 7.516 6.716 6.537 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.498 7.457 5.921 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.816 6.928 7.888 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.782 8.410 6.656 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.098 7.880 8.623 1.00 0.00 C ATOM 473 CZ PHE A 43 6.082 8.621 8.008 1.00 0.00 C ATOM 0 H PHE A 43 7.883 7.637 3.660 1.00 0.00 H new ATOM 0 HA PHE A 43 10.190 6.600 5.264 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.609 5.051 5.186 1.00 0.00 H new ATOM 0 HB3 PHE A 43 8.865 5.051 6.408 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.266 7.293 4.879 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.601 6.358 8.363 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.999 8.982 6.181 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.329 8.043 9.666 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.530 9.355 8.576 1.00 0.00 H new ATOM 483 N LYS A 44 9.516 4.240 3.714 1.00 0.00 N ATOM 484 CA LYS A 44 9.751 3.340 2.548 1.00 0.00 C ATOM 485 C LYS A 44 8.819 2.129 2.627 1.00 0.00 C ATOM 486 O LYS A 44 7.996 2.024 3.515 1.00 0.00 O ATOM 487 CB LYS A 44 11.206 2.865 2.555 1.00 0.00 C ATOM 488 CG LYS A 44 12.135 4.052 2.288 1.00 0.00 C ATOM 489 CD LYS A 44 13.566 3.549 2.092 1.00 0.00 C ATOM 490 CE LYS A 44 14.507 4.302 3.034 1.00 0.00 C ATOM 491 NZ LYS A 44 14.534 5.745 2.660 1.00 0.00 N ATOM 0 H LYS A 44 9.397 3.769 4.611 1.00 0.00 H new ATOM 0 HA LYS A 44 9.549 3.888 1.627 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.446 2.411 3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.352 2.098 1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.804 4.593 1.402 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.096 4.752 3.122 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.616 2.478 2.290 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.876 3.697 1.057 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.174 4.189 4.066 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.511 3.881 2.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.374 6.196 3.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.570 5.835 1.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 13.677 6.213 3.018 1.00 0.00 H new ATOM 505 N ARG A 45 8.941 1.215 1.699 1.00 0.00 N ATOM 506 CA ARG A 45 8.063 0.009 1.711 1.00 0.00 C ATOM 507 C ARG A 45 7.920 -0.509 3.143 1.00 0.00 C ATOM 508 O ARG A 45 8.834 -1.085 3.701 1.00 0.00 O ATOM 509 CB ARG A 45 8.683 -1.082 0.835 1.00 0.00 C ATOM 510 CG ARG A 45 7.927 -2.396 1.044 1.00 0.00 C ATOM 511 CD ARG A 45 7.876 -3.172 -0.273 1.00 0.00 C ATOM 512 NE ARG A 45 6.755 -2.656 -1.110 1.00 0.00 N ATOM 513 CZ ARG A 45 6.980 -2.271 -2.337 1.00 0.00 C ATOM 514 NH1 ARG A 45 7.368 -3.137 -3.233 1.00 0.00 N ATOM 515 NH2 ARG A 45 6.817 -1.019 -2.667 1.00 0.00 N ATOM 0 H ARG A 45 9.613 1.253 0.932 1.00 0.00 H new ATOM 0 HA ARG A 45 7.080 0.275 1.322 1.00 0.00 H new ATOM 0 HB2 ARG A 45 8.641 -0.789 -0.214 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.735 -1.212 1.087 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.420 -2.993 1.811 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.916 -2.194 1.398 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.821 -3.067 -0.806 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.738 -4.235 -0.076 1.00 0.00 H new ATOM 0 HE ARG A 45 5.812 -2.604 -0.724 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.496 -4.115 -2.975 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.544 -2.835 -4.191 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.514 -0.342 -1.967 1.00 0.00 H new ATOM 0 HH22 ARG A 45 6.993 -0.717 -3.625 1.00 0.00 H new ATOM 529 N ARG A 46 6.780 -0.307 3.744 1.00 0.00 N ATOM 530 CA ARG A 46 6.579 -0.787 5.140 1.00 0.00 C ATOM 531 C ARG A 46 5.116 -0.586 5.542 1.00 0.00 C ATOM 532 O ARG A 46 4.263 -0.331 4.715 1.00 0.00 O ATOM 533 CB ARG A 46 7.482 0.007 6.085 1.00 0.00 C ATOM 534 CG ARG A 46 8.088 -0.936 7.126 1.00 0.00 C ATOM 535 CD ARG A 46 9.523 -0.502 7.433 1.00 0.00 C ATOM 536 NE ARG A 46 10.466 -1.584 7.032 1.00 0.00 N ATOM 537 CZ ARG A 46 11.452 -1.320 6.219 1.00 0.00 C ATOM 538 NH1 ARG A 46 12.303 -0.374 6.511 1.00 0.00 N ATOM 539 NH2 ARG A 46 11.587 -2.002 5.115 1.00 0.00 N ATOM 0 H ARG A 46 5.979 0.169 3.329 1.00 0.00 H new ATOM 0 HA ARG A 46 6.830 -1.846 5.201 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.274 0.499 5.520 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.909 0.791 6.579 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.490 -0.922 8.037 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.078 -1.960 6.754 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.759 0.417 6.897 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.630 -0.288 8.496 1.00 0.00 H new ATOM 0 HE ARG A 46 10.341 -2.530 7.393 1.00 0.00 H new ATOM 0 HH11 ARG A 46 12.197 0.159 7.374 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.074 -0.167 5.876 1.00 0.00 H new ATOM 0 HH21 ARG A 46 10.922 -2.741 4.888 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.358 -1.796 4.479 1.00 0.00 H new ATOM 553 N TYR A 47 4.820 -0.697 6.808 1.00 0.00 N ATOM 554 CA TYR A 47 3.415 -0.511 7.267 1.00 0.00 C ATOM 555 C TYR A 47 3.439 0.159 8.632 1.00 0.00 C ATOM 556 O TYR A 47 2.552 -0.026 9.441 1.00 0.00 O ATOM 557 CB TYR A 47 2.705 -1.863 7.416 1.00 0.00 C ATOM 558 CG TYR A 47 3.660 -2.988 7.109 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.712 -3.268 7.989 1.00 0.00 C ATOM 560 CD2 TYR A 47 3.491 -3.747 5.951 1.00 0.00 C ATOM 561 CE1 TYR A 47 5.599 -4.314 7.705 1.00 0.00 C ATOM 562 CE2 TYR A 47 4.376 -4.792 5.665 1.00 0.00 C ATOM 563 CZ TYR A 47 5.430 -5.076 6.542 1.00 0.00 C ATOM 564 OH TYR A 47 6.302 -6.108 6.260 1.00 0.00 O ATOM 0 H TYR A 47 5.492 -0.909 7.545 1.00 0.00 H new ATOM 0 HA TYR A 47 2.884 0.094 6.532 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.319 -1.970 8.430 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.849 -1.909 6.743 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.839 -2.679 8.885 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.677 -3.528 5.275 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.412 -4.533 8.382 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.246 -5.379 4.768 1.00 0.00 H new ATOM 0 HH TYR A 47 6.042 -6.535 5.417 1.00 0.00 H new ATOM 574 N ASN A 48 4.450 0.930 8.904 1.00 0.00 N ATOM 575 CA ASN A 48 4.519 1.592 10.223 1.00 0.00 C ATOM 576 C ASN A 48 4.161 3.064 10.052 1.00 0.00 C ATOM 577 O ASN A 48 3.792 3.747 10.990 1.00 0.00 O ATOM 578 CB ASN A 48 5.935 1.468 10.792 1.00 0.00 C ATOM 579 CG ASN A 48 6.215 0.006 11.145 1.00 0.00 C ATOM 580 OD1 ASN A 48 5.432 -0.627 11.825 1.00 0.00 O ATOM 581 ND2 ASN A 48 7.307 -0.560 10.710 1.00 0.00 N ATOM 0 H ASN A 48 5.226 1.127 8.272 1.00 0.00 H new ATOM 0 HA ASN A 48 3.820 1.118 10.911 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.664 1.824 10.064 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.039 2.094 11.678 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.503 -1.534 10.941 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.964 -0.029 10.139 1.00 0.00 H new ATOM 588 N ILE A 49 4.255 3.553 8.849 1.00 0.00 N ATOM 589 CA ILE A 49 3.910 4.979 8.603 1.00 0.00 C ATOM 590 C ILE A 49 2.384 5.104 8.596 1.00 0.00 C ATOM 591 O ILE A 49 1.830 6.082 9.053 1.00 0.00 O ATOM 592 CB ILE A 49 4.536 5.484 7.273 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.453 5.910 6.273 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.398 4.398 6.625 1.00 0.00 C ATOM 595 CD1 ILE A 49 2.760 4.674 5.704 1.00 0.00 C ATOM 0 H ILE A 49 4.555 3.029 8.027 1.00 0.00 H new ATOM 0 HA ILE A 49 4.322 5.607 9.393 1.00 0.00 H new ATOM 0 HB ILE A 49 5.156 6.345 7.523 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.723 6.553 6.765 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.899 6.492 5.466 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.824 4.778 5.696 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.202 4.118 7.305 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.783 3.524 6.411 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.992 4.982 4.995 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.493 4.047 5.196 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.300 4.109 6.515 1.00 0.00 H new ATOM 607 N ARG A 50 1.702 4.108 8.098 1.00 0.00 N ATOM 608 CA ARG A 50 0.217 4.169 8.089 1.00 0.00 C ATOM 609 C ARG A 50 -0.252 4.464 9.511 1.00 0.00 C ATOM 610 O ARG A 50 -1.186 5.209 9.729 1.00 0.00 O ATOM 611 CB ARG A 50 -0.357 2.829 7.621 1.00 0.00 C ATOM 612 CG ARG A 50 0.301 1.689 8.402 1.00 0.00 C ATOM 613 CD ARG A 50 -0.455 0.386 8.137 1.00 0.00 C ATOM 614 NE ARG A 50 -0.551 -0.398 9.400 1.00 0.00 N ATOM 615 CZ ARG A 50 -1.679 -0.443 10.055 1.00 0.00 C ATOM 616 NH1 ARG A 50 -2.706 -1.064 9.544 1.00 0.00 N ATOM 617 NH2 ARG A 50 -1.780 0.135 11.221 1.00 0.00 N ATOM 0 H ARG A 50 2.108 3.261 7.700 1.00 0.00 H new ATOM 0 HA ARG A 50 -0.125 4.948 7.408 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -1.436 2.811 7.772 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.182 2.700 6.553 1.00 0.00 H new ATOM 0 HG2 ARG A 50 1.344 1.584 8.103 1.00 0.00 H new ATOM 0 HG3 ARG A 50 0.296 1.914 9.468 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.452 0.603 7.754 1.00 0.00 H new ATOM 0 HD3 ARG A 50 0.060 -0.197 7.373 1.00 0.00 H new ATOM 0 HE ARG A 50 0.264 -0.899 9.753 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -2.628 -1.515 8.632 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -3.587 -1.099 10.056 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -0.977 0.622 11.620 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -2.662 0.100 11.733 1.00 0.00 H new ATOM 631 N SER A 51 0.412 3.900 10.483 1.00 0.00 N ATOM 632 CA SER A 51 0.030 4.164 11.894 1.00 0.00 C ATOM 633 C SER A 51 0.442 5.593 12.235 1.00 0.00 C ATOM 634 O SER A 51 -0.268 6.317 12.904 1.00 0.00 O ATOM 635 CB SER A 51 0.754 3.184 12.816 1.00 0.00 C ATOM 636 OG SER A 51 -0.193 2.564 13.676 1.00 0.00 O ATOM 0 H SER A 51 1.203 3.268 10.358 1.00 0.00 H new ATOM 0 HA SER A 51 -1.045 4.038 12.026 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.276 2.430 12.227 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.508 3.708 13.403 1.00 0.00 H new ATOM 0 HG SER A 51 0.267 1.933 14.268 1.00 0.00 H new ATOM 642 N HIS A 52 1.585 6.009 11.759 1.00 0.00 N ATOM 643 CA HIS A 52 2.043 7.397 12.033 1.00 0.00 C ATOM 644 C HIS A 52 0.924 8.356 11.638 1.00 0.00 C ATOM 645 O HIS A 52 0.702 9.368 12.274 1.00 0.00 O ATOM 646 CB HIS A 52 3.336 7.675 11.220 1.00 0.00 C ATOM 647 CG HIS A 52 3.268 9.011 10.508 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.179 10.028 10.752 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.380 9.521 9.588 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.815 11.087 10.004 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.723 10.832 9.278 1.00 0.00 N ATOM 0 H HIS A 52 2.220 5.446 11.193 1.00 0.00 H new ATOM 0 HA HIS A 52 2.271 7.534 13.090 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.197 7.661 11.888 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.486 6.880 10.490 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.979 9.982 11.383 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.542 8.983 9.170 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.343 12.029 9.992 1.00 0.00 H new ATOM 659 N ILE A 53 0.217 8.048 10.595 1.00 0.00 N ATOM 660 CA ILE A 53 -0.884 8.942 10.174 1.00 0.00 C ATOM 661 C ILE A 53 -2.027 8.796 11.168 1.00 0.00 C ATOM 662 O ILE A 53 -2.478 9.750 11.755 1.00 0.00 O ATOM 663 CB ILE A 53 -1.365 8.541 8.776 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.272 8.845 7.748 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.623 9.331 8.425 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.853 8.754 6.335 1.00 0.00 C ATOM 0 H ILE A 53 0.354 7.218 10.018 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.539 9.976 10.147 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.587 7.474 8.764 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.136 9.841 7.920 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.552 8.140 7.859 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.966 9.046 7.430 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -3.404 9.114 9.154 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -2.399 10.398 8.440 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.072 8.971 5.606 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.240 7.749 6.165 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.662 9.477 6.227 1.00 0.00 H new ATOM 678 N GLN A 54 -2.491 7.602 11.364 1.00 0.00 N ATOM 679 CA GLN A 54 -3.610 7.388 12.318 1.00 0.00 C ATOM 680 C GLN A 54 -3.377 8.184 13.597 1.00 0.00 C ATOM 681 O GLN A 54 -4.315 8.627 14.231 1.00 0.00 O ATOM 682 CB GLN A 54 -3.727 5.900 12.652 1.00 0.00 C ATOM 683 CG GLN A 54 -5.079 5.373 12.166 1.00 0.00 C ATOM 684 CD GLN A 54 -4.859 4.158 11.264 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.587 3.188 11.344 1.00 0.00 O ATOM 686 NE2 GLN A 54 -3.880 4.170 10.401 1.00 0.00 N ATOM 0 H GLN A 54 -2.145 6.760 10.905 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.535 7.730 11.855 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.917 5.345 12.179 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.631 5.749 13.727 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.702 5.099 13.018 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.610 6.153 11.620 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.269 4.984 10.334 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.726 3.365 9.794 1.00 0.00 H new ATOM 695 N THR A 55 -2.153 8.382 13.998 1.00 0.00 N ATOM 696 CA THR A 55 -1.939 9.163 15.245 1.00 0.00 C ATOM 697 C THR A 55 -2.043 10.651 14.931 1.00 0.00 C ATOM 698 O THR A 55 -2.666 11.404 15.652 1.00 0.00 O ATOM 699 CB THR A 55 -0.569 8.839 15.853 1.00 0.00 C ATOM 700 OG1 THR A 55 -0.313 9.726 16.934 1.00 0.00 O ATOM 701 CG2 THR A 55 0.521 8.997 14.795 1.00 0.00 C ATOM 0 H THR A 55 -1.311 8.046 13.530 1.00 0.00 H new ATOM 0 HA THR A 55 -2.704 8.894 15.973 1.00 0.00 H new ATOM 0 HB THR A 55 -0.569 7.810 16.213 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.561 9.520 17.326 1.00 0.00 H new ATOM 0 HG21 THR A 55 1.491 8.765 15.235 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.326 8.316 13.967 1.00 0.00 H new ATOM 0 HG23 THR A 55 0.525 10.023 14.427 1.00 0.00 H new ATOM 709 N HIS A 56 -1.457 11.084 13.854 1.00 0.00 N ATOM 710 CA HIS A 56 -1.549 12.516 13.496 1.00 0.00 C ATOM 711 C HIS A 56 -2.644 12.684 12.448 1.00 0.00 C ATOM 712 O HIS A 56 -2.676 13.633 11.690 1.00 0.00 O ATOM 713 CB HIS A 56 -0.173 12.997 13.022 1.00 0.00 C ATOM 714 CG HIS A 56 -0.058 13.160 11.525 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.497 14.295 10.861 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.627 12.430 10.597 1.00 0.00 C ATOM 717 CE1 HIS A 56 -0.036 14.221 9.594 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.660 13.100 9.382 1.00 0.00 N ATOM 0 H HIS A 56 -0.919 10.506 13.208 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.823 13.133 14.352 1.00 0.00 H new ATOM 0 HB2 HIS A 56 0.050 13.951 13.499 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.583 12.288 13.359 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.063 15.046 11.256 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.079 11.467 10.782 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.209 14.977 8.842 1.00 0.00 H new ATOM 726 N LEU A 57 -3.562 11.751 12.431 1.00 0.00 N ATOM 727 CA LEU A 57 -4.694 11.805 11.477 1.00 0.00 C ATOM 728 C LEU A 57 -6.002 11.582 12.245 1.00 0.00 C ATOM 729 O LEU A 57 -7.051 12.044 11.842 1.00 0.00 O ATOM 730 CB LEU A 57 -4.526 10.710 10.423 1.00 0.00 C ATOM 731 CG LEU A 57 -5.285 11.096 9.159 1.00 0.00 C ATOM 732 CD1 LEU A 57 -4.503 12.178 8.420 1.00 0.00 C ATOM 733 CD2 LEU A 57 -5.428 9.867 8.259 1.00 0.00 C ATOM 0 H LEU A 57 -3.568 10.942 13.052 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.717 12.777 10.984 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.469 10.569 10.196 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.899 9.761 10.808 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.274 11.471 9.421 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.039 12.460 7.514 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.393 13.051 9.063 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.517 11.797 8.154 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -5.971 10.140 7.354 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.439 9.495 7.991 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -5.976 9.089 8.790 1.00 0.00 H new