USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=12 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 -162:sc= -1.86! USER MOD Set 1.2: A 39 CYS SG : rot 100:sc= -1.29 USER MOD Set 1.3: A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 52 HIS : no HE2:sc= -7.01! C(o=-15!,f=-14!) USER MOD Set 1.5: A 56 HIS : no HE2:sc= -4.61! C(o=-15!,f=-14!) USER MOD Set 2.1: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -137:sc= 0.543 (180deg=0.00713) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 75:sc= 0.332 USER MOD Single : A 40 THR OG1 : rot -52:sc= 1.29 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.082 K(o=-0.082,f=-1!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -7.2! C(o=-7.2!,f=-5.8!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.00985 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.990 8.173 6.501 1.00 0.00 N ATOM 93 CA ILE A 20 -5.525 7.927 6.448 1.00 0.00 C ATOM 94 C ILE A 20 -5.179 7.207 5.147 1.00 0.00 C ATOM 95 O ILE A 20 -4.206 7.521 4.491 1.00 0.00 O ATOM 96 CB ILE A 20 -5.109 7.059 7.634 1.00 0.00 C ATOM 97 CG1 ILE A 20 -5.242 7.868 8.923 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.656 6.615 7.457 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.902 7.002 9.994 1.00 0.00 C ATOM 0 HA ILE A 20 -4.995 8.879 6.492 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.752 6.180 7.687 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.260 8.200 9.261 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.837 8.763 8.745 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.359 5.996 8.303 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.561 6.040 6.536 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.011 7.492 7.406 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.999 7.575 10.916 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.890 6.692 9.653 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.288 6.120 10.178 1.00 0.00 H new ATOM 111 N ASP A 21 -5.970 6.245 4.771 1.00 0.00 N ATOM 112 CA ASP A 21 -5.693 5.503 3.509 1.00 0.00 C ATOM 113 C ASP A 21 -5.789 6.469 2.326 1.00 0.00 C ATOM 114 O ASP A 21 -5.169 6.276 1.300 1.00 0.00 O ATOM 115 CB ASP A 21 -6.719 4.382 3.338 1.00 0.00 C ATOM 116 CG ASP A 21 -6.292 3.167 4.165 1.00 0.00 C ATOM 117 OD1 ASP A 21 -6.586 3.149 5.349 1.00 0.00 O ATOM 118 OD2 ASP A 21 -5.678 2.278 3.600 1.00 0.00 O ATOM 0 H ASP A 21 -6.798 5.939 5.282 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.693 5.072 3.550 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.704 4.724 3.657 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.802 4.108 2.286 1.00 0.00 H new ATOM 123 N LYS A 22 -6.562 7.512 2.465 1.00 0.00 N ATOM 124 CA LYS A 22 -6.699 8.495 1.355 1.00 0.00 C ATOM 125 C LYS A 22 -5.635 9.584 1.512 1.00 0.00 C ATOM 126 O LYS A 22 -5.768 10.676 0.998 1.00 0.00 O ATOM 127 CB LYS A 22 -8.089 9.135 1.406 1.00 0.00 C ATOM 128 CG LYS A 22 -8.290 9.807 2.766 1.00 0.00 C ATOM 129 CD LYS A 22 -9.100 11.092 2.587 1.00 0.00 C ATOM 130 CE LYS A 22 -8.362 12.030 1.629 1.00 0.00 C ATOM 131 NZ LYS A 22 -8.802 13.433 1.871 1.00 0.00 N ATOM 0 H LYS A 22 -7.105 7.725 3.302 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.568 7.986 0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.193 9.869 0.607 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.856 8.378 1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.808 9.130 3.445 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.324 10.034 3.218 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.090 10.859 2.195 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.246 11.580 3.551 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.285 11.945 1.777 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.566 11.747 0.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.952 13.912 0.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.691 13.430 2.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.071 13.938 2.411 1.00 0.00 H new ATOM 145 N TYR A 23 -4.580 9.291 2.220 1.00 0.00 N ATOM 146 CA TYR A 23 -3.506 10.302 2.416 1.00 0.00 C ATOM 147 C TYR A 23 -2.161 9.588 2.562 1.00 0.00 C ATOM 148 O TYR A 23 -1.266 10.060 3.232 1.00 0.00 O ATOM 149 CB TYR A 23 -3.794 11.114 3.681 1.00 0.00 C ATOM 150 CG TYR A 23 -4.357 12.463 3.299 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.731 13.229 2.309 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.507 12.946 3.937 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.254 14.479 1.956 1.00 0.00 C ATOM 154 CE2 TYR A 23 -6.029 14.196 3.583 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.402 14.963 2.594 1.00 0.00 C ATOM 156 OH TYR A 23 -5.918 16.195 2.247 1.00 0.00 O ATOM 0 H TYR A 23 -4.416 8.392 2.672 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.473 10.972 1.557 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.501 10.580 4.315 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.879 11.241 4.260 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.845 12.856 1.817 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.990 12.355 4.701 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.772 15.070 1.191 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.916 14.569 4.073 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.716 16.378 2.785 1.00 0.00 H new ATOM 166 N VAL A 24 -2.016 8.449 1.939 1.00 0.00 N ATOM 167 CA VAL A 24 -0.732 7.702 2.038 1.00 0.00 C ATOM 168 C VAL A 24 -0.215 7.400 0.629 1.00 0.00 C ATOM 169 O VAL A 24 -0.972 7.058 -0.258 1.00 0.00 O ATOM 170 CB VAL A 24 -0.965 6.395 2.800 1.00 0.00 C ATOM 171 CG1 VAL A 24 -1.666 5.381 1.892 1.00 0.00 C ATOM 172 CG2 VAL A 24 0.379 5.827 3.258 1.00 0.00 C ATOM 0 H VAL A 24 -2.733 8.005 1.366 1.00 0.00 H new ATOM 0 HA VAL A 24 0.006 8.301 2.571 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.594 6.592 3.668 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.829 4.453 2.440 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.626 5.785 1.569 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.043 5.182 1.020 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.215 4.896 3.801 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.008 5.634 2.389 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.874 6.545 3.911 1.00 0.00 H new ATOM 182 N LYS A 25 1.065 7.528 0.412 1.00 0.00 N ATOM 183 CA LYS A 25 1.617 7.253 -0.946 1.00 0.00 C ATOM 184 C LYS A 25 2.622 6.101 -0.874 1.00 0.00 C ATOM 185 O LYS A 25 3.561 6.129 -0.102 1.00 0.00 O ATOM 186 CB LYS A 25 2.317 8.507 -1.472 1.00 0.00 C ATOM 187 CG LYS A 25 1.564 9.039 -2.693 1.00 0.00 C ATOM 188 CD LYS A 25 2.486 9.014 -3.913 1.00 0.00 C ATOM 189 CE LYS A 25 2.406 10.357 -4.641 1.00 0.00 C ATOM 190 NZ LYS A 25 3.719 10.656 -5.281 1.00 0.00 N ATOM 0 H LYS A 25 1.751 7.810 1.113 1.00 0.00 H new ATOM 0 HA LYS A 25 0.803 6.978 -1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.354 9.269 -0.694 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.348 8.275 -1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.679 8.431 -2.881 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.219 10.056 -2.506 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.512 8.817 -3.603 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.196 8.206 -4.585 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.620 10.327 -5.396 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.143 11.148 -3.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.664 11.569 -5.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.459 10.702 -4.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.951 9.906 -5.963 1.00 0.00 H new ATOM 204 N GLU A 26 2.437 5.091 -1.679 1.00 0.00 N ATOM 205 CA GLU A 26 3.385 3.941 -1.666 1.00 0.00 C ATOM 206 C GLU A 26 4.245 3.985 -2.929 1.00 0.00 C ATOM 207 O GLU A 26 3.775 3.730 -4.020 1.00 0.00 O ATOM 208 CB GLU A 26 2.599 2.628 -1.628 1.00 0.00 C ATOM 209 CG GLU A 26 3.574 1.449 -1.664 1.00 0.00 C ATOM 210 CD GLU A 26 3.295 0.593 -2.902 1.00 0.00 C ATOM 211 OE1 GLU A 26 2.917 1.158 -3.914 1.00 0.00 O ATOM 212 OE2 GLU A 26 3.463 -0.612 -2.813 1.00 0.00 O ATOM 0 H GLU A 26 1.669 5.012 -2.346 1.00 0.00 H new ATOM 0 HA GLU A 26 4.023 4.003 -0.785 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.990 2.582 -0.725 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.917 2.575 -2.476 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.601 1.813 -1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.467 0.847 -0.761 1.00 0.00 H new ATOM 219 N MET A 27 5.501 4.309 -2.793 1.00 0.00 N ATOM 220 CA MET A 27 6.386 4.375 -3.990 1.00 0.00 C ATOM 221 C MET A 27 6.896 2.968 -4.329 1.00 0.00 C ATOM 222 O MET A 27 7.360 2.252 -3.458 1.00 0.00 O ATOM 223 CB MET A 27 7.573 5.290 -3.689 1.00 0.00 C ATOM 224 CG MET A 27 7.856 6.177 -4.903 1.00 0.00 C ATOM 225 SD MET A 27 8.192 7.867 -4.350 1.00 0.00 S ATOM 226 CE MET A 27 6.825 8.668 -5.225 1.00 0.00 C ATOM 0 H MET A 27 5.953 4.531 -1.906 1.00 0.00 H new ATOM 0 HA MET A 27 5.826 4.770 -4.838 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.358 5.907 -2.817 1.00 0.00 H new ATOM 0 HB3 MET A 27 8.453 4.694 -3.448 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.709 5.789 -5.460 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.002 6.168 -5.581 1.00 0.00 H new ATOM 0 HE1 MET A 27 6.841 9.739 -5.022 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.931 8.501 -6.297 1.00 0.00 H new ATOM 0 HE3 MET A 27 5.879 8.248 -4.884 1.00 0.00 H new ATOM 236 N PRO A 28 6.804 2.612 -5.590 1.00 0.00 N ATOM 237 CA PRO A 28 7.248 1.292 -6.072 1.00 0.00 C ATOM 238 C PRO A 28 8.772 1.216 -6.056 1.00 0.00 C ATOM 239 O PRO A 28 9.354 0.161 -6.213 1.00 0.00 O ATOM 240 CB PRO A 28 6.687 1.213 -7.496 1.00 0.00 C ATOM 241 CG PRO A 28 6.434 2.670 -7.942 1.00 0.00 C ATOM 242 CD PRO A 28 6.275 3.496 -6.652 1.00 0.00 C ATOM 0 HA PRO A 28 6.902 0.463 -5.455 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.391 0.718 -8.165 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.764 0.633 -7.519 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.264 3.042 -8.542 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.538 2.738 -8.560 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.832 4.431 -6.706 1.00 0.00 H new ATOM 0 HD3 PRO A 28 5.232 3.756 -6.471 1.00 0.00 H new ATOM 250 N ASP A 29 9.421 2.325 -5.839 1.00 0.00 N ATOM 251 CA ASP A 29 10.903 2.315 -5.780 1.00 0.00 C ATOM 252 C ASP A 29 11.323 2.105 -4.325 1.00 0.00 C ATOM 253 O ASP A 29 12.430 2.421 -3.936 1.00 0.00 O ATOM 254 CB ASP A 29 11.453 3.648 -6.296 1.00 0.00 C ATOM 255 CG ASP A 29 10.893 4.794 -5.454 1.00 0.00 C ATOM 256 OD1 ASP A 29 10.286 4.510 -4.436 1.00 0.00 O ATOM 257 OD2 ASP A 29 11.080 5.936 -5.843 1.00 0.00 O ATOM 0 H ASP A 29 8.986 3.237 -5.700 1.00 0.00 H new ATOM 0 HA ASP A 29 11.299 1.513 -6.403 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.542 3.647 -6.248 1.00 0.00 H new ATOM 0 HB3 ASP A 29 11.180 3.785 -7.342 1.00 0.00 H new ATOM 262 N LYS A 30 10.429 1.582 -3.521 1.00 0.00 N ATOM 263 CA LYS A 30 10.739 1.341 -2.084 1.00 0.00 C ATOM 264 C LYS A 30 10.752 2.671 -1.334 1.00 0.00 C ATOM 265 O LYS A 30 11.749 3.064 -0.758 1.00 0.00 O ATOM 266 CB LYS A 30 12.097 0.643 -1.942 1.00 0.00 C ATOM 267 CG LYS A 30 11.877 -0.826 -1.577 1.00 0.00 C ATOM 268 CD LYS A 30 12.235 -1.709 -2.774 1.00 0.00 C ATOM 269 CE LYS A 30 12.604 -3.111 -2.283 1.00 0.00 C ATOM 270 NZ LYS A 30 14.074 -3.314 -2.421 1.00 0.00 N ATOM 0 H LYS A 30 9.488 1.310 -3.806 1.00 0.00 H new ATOM 0 HA LYS A 30 9.972 0.695 -1.658 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.656 0.718 -2.875 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.693 1.135 -1.173 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.491 -1.094 -0.717 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.838 -0.989 -1.290 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.393 -1.764 -3.464 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.069 -1.274 -3.324 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.305 -3.234 -1.242 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.066 -3.863 -2.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.326 -4.266 -2.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.346 -3.214 -3.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.577 -2.604 -1.852 1.00 0.00 H new ATOM 284 N THR A 31 9.647 3.365 -1.331 1.00 0.00 N ATOM 285 CA THR A 31 9.588 4.667 -0.613 1.00 0.00 C ATOM 286 C THR A 31 8.163 4.905 -0.105 1.00 0.00 C ATOM 287 O THR A 31 7.283 4.088 -0.289 1.00 0.00 O ATOM 288 CB THR A 31 9.991 5.793 -1.561 1.00 0.00 C ATOM 289 OG1 THR A 31 11.040 5.345 -2.407 1.00 0.00 O ATOM 290 CG2 THR A 31 10.467 7.002 -0.753 1.00 0.00 C ATOM 0 H THR A 31 8.783 3.086 -1.795 1.00 0.00 H new ATOM 0 HA THR A 31 10.275 4.647 0.233 1.00 0.00 H new ATOM 0 HB THR A 31 9.132 6.081 -2.167 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.676 4.742 -3.088 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.754 7.804 -1.433 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.661 7.347 -0.105 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.326 6.718 -0.144 1.00 0.00 H new ATOM 298 N PHE A 32 7.930 6.018 0.535 1.00 0.00 N ATOM 299 CA PHE A 32 6.566 6.312 1.058 1.00 0.00 C ATOM 300 C PHE A 32 6.424 7.819 1.276 1.00 0.00 C ATOM 301 O PHE A 32 7.379 8.500 1.596 1.00 0.00 O ATOM 302 CB PHE A 32 6.359 5.585 2.389 1.00 0.00 C ATOM 303 CG PHE A 32 5.450 4.398 2.183 1.00 0.00 C ATOM 304 CD1 PHE A 32 5.979 3.178 1.743 1.00 0.00 C ATOM 305 CD2 PHE A 32 4.078 4.516 2.435 1.00 0.00 C ATOM 306 CE1 PHE A 32 5.135 2.077 1.555 1.00 0.00 C ATOM 307 CE2 PHE A 32 3.235 3.414 2.247 1.00 0.00 C ATOM 308 CZ PHE A 32 3.763 2.195 1.806 1.00 0.00 C ATOM 0 H PHE A 32 8.628 6.739 0.719 1.00 0.00 H new ATOM 0 HA PHE A 32 5.820 5.972 0.340 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.318 5.256 2.788 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.925 6.265 3.122 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.037 3.087 1.549 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.670 5.457 2.774 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.543 1.136 1.216 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.177 3.505 2.442 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.112 1.346 1.659 1.00 0.00 H new ATOM 318 N GLU A 33 5.244 8.350 1.102 1.00 0.00 N ATOM 319 CA GLU A 33 5.058 9.815 1.297 1.00 0.00 C ATOM 320 C GLU A 33 3.680 10.092 1.906 1.00 0.00 C ATOM 321 O GLU A 33 2.660 9.887 1.281 1.00 0.00 O ATOM 322 CB GLU A 33 5.166 10.527 -0.054 1.00 0.00 C ATOM 323 CG GLU A 33 4.926 12.025 0.137 1.00 0.00 C ATOM 324 CD GLU A 33 5.262 12.766 -1.157 1.00 0.00 C ATOM 325 OE1 GLU A 33 4.948 12.243 -2.214 1.00 0.00 O ATOM 326 OE2 GLU A 33 5.828 13.843 -1.070 1.00 0.00 O ATOM 0 H GLU A 33 4.405 7.835 0.835 1.00 0.00 H new ATOM 0 HA GLU A 33 5.830 10.185 1.972 1.00 0.00 H new ATOM 0 HB2 GLU A 33 6.152 10.358 -0.488 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.436 10.117 -0.752 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.887 12.205 0.412 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.542 12.401 0.954 1.00 0.00 H new ATOM 333 N CYS A 34 3.649 10.570 3.120 1.00 0.00 N ATOM 334 CA CYS A 34 2.346 10.878 3.774 1.00 0.00 C ATOM 335 C CYS A 34 1.687 12.039 3.024 1.00 0.00 C ATOM 336 O CYS A 34 2.109 13.175 3.120 1.00 0.00 O ATOM 337 CB CYS A 34 2.607 11.270 5.228 1.00 0.00 C ATOM 338 SG CYS A 34 1.054 11.370 6.151 1.00 0.00 S ATOM 0 H CYS A 34 4.474 10.761 3.689 1.00 0.00 H new ATOM 0 HA CYS A 34 1.686 10.011 3.750 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.267 10.538 5.694 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.120 12.231 5.264 1.00 0.00 H new ATOM 0 HG CYS A 34 1.240 12.054 7.241 1.00 0.00 H new ATOM 343 N LEU A 35 0.668 11.756 2.258 1.00 0.00 N ATOM 344 CA LEU A 35 -0.011 12.830 1.474 1.00 0.00 C ATOM 345 C LEU A 35 -0.746 13.810 2.397 1.00 0.00 C ATOM 346 O LEU A 35 -1.345 14.760 1.937 1.00 0.00 O ATOM 347 CB LEU A 35 -1.018 12.192 0.515 1.00 0.00 C ATOM 348 CG LEU A 35 -0.274 11.506 -0.631 1.00 0.00 C ATOM 349 CD1 LEU A 35 -1.034 10.248 -1.053 1.00 0.00 C ATOM 350 CD2 LEU A 35 -0.178 12.464 -1.823 1.00 0.00 C ATOM 0 H LEU A 35 0.274 10.822 2.140 1.00 0.00 H new ATOM 0 HA LEU A 35 0.747 13.382 0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.633 11.467 1.048 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.692 12.953 0.120 1.00 0.00 H new ATOM 0 HG LEU A 35 0.728 11.233 -0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.503 9.759 -1.870 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.105 9.565 -0.207 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.036 10.522 -1.384 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.352 11.976 -2.640 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.181 12.737 -2.152 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.363 13.362 -1.525 1.00 0.00 H new ATOM 362 N PHE A 36 -0.716 13.602 3.686 1.00 0.00 N ATOM 363 CA PHE A 36 -1.428 14.550 4.592 1.00 0.00 C ATOM 364 C PHE A 36 -0.843 15.956 4.411 1.00 0.00 C ATOM 365 O PHE A 36 0.358 16.115 4.313 1.00 0.00 O ATOM 366 CB PHE A 36 -1.247 14.106 6.042 1.00 0.00 C ATOM 367 CG PHE A 36 -1.816 15.156 6.967 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.089 16.320 7.234 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.064 14.960 7.564 1.00 0.00 C ATOM 370 CE1 PHE A 36 -1.610 17.289 8.099 1.00 0.00 C ATOM 371 CE2 PHE A 36 -3.587 15.930 8.429 1.00 0.00 C ATOM 372 CZ PHE A 36 -2.858 17.094 8.697 1.00 0.00 C ATOM 0 H PHE A 36 -0.237 12.828 4.146 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.490 14.560 4.348 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.748 13.152 6.206 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.190 13.952 6.257 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.124 16.472 6.772 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.626 14.061 7.359 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.047 18.188 8.304 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.553 15.779 8.889 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.260 17.841 9.366 1.00 0.00 H new ATOM 382 N PRO A 37 -1.709 16.939 4.367 1.00 0.00 N ATOM 383 CA PRO A 37 -1.298 18.342 4.192 1.00 0.00 C ATOM 384 C PRO A 37 -0.734 18.899 5.495 1.00 0.00 C ATOM 385 O PRO A 37 -1.456 19.207 6.423 1.00 0.00 O ATOM 386 CB PRO A 37 -2.594 19.053 3.794 1.00 0.00 C ATOM 387 CG PRO A 37 -3.751 18.162 4.305 1.00 0.00 C ATOM 388 CD PRO A 37 -3.167 16.747 4.493 1.00 0.00 C ATOM 0 HA PRO A 37 -0.511 18.470 3.449 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.644 20.048 4.237 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.651 19.182 2.713 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.149 18.545 5.245 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.575 18.150 3.591 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.432 16.333 5.466 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.545 16.057 3.739 1.00 0.00 H new ATOM 396 N GLY A 38 0.559 19.014 5.568 1.00 0.00 N ATOM 397 CA GLY A 38 1.203 19.527 6.803 1.00 0.00 C ATOM 398 C GLY A 38 2.277 18.529 7.225 1.00 0.00 C ATOM 399 O GLY A 38 3.174 18.841 7.982 1.00 0.00 O ATOM 0 H GLY A 38 1.204 18.772 4.816 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.644 20.508 6.624 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.464 19.649 7.595 1.00 0.00 H new ATOM 403 N CYS A 39 2.189 17.323 6.727 1.00 0.00 N ATOM 404 CA CYS A 39 3.200 16.292 7.083 1.00 0.00 C ATOM 405 C CYS A 39 4.554 16.674 6.484 1.00 0.00 C ATOM 406 O CYS A 39 4.656 17.570 5.669 1.00 0.00 O ATOM 407 CB CYS A 39 2.764 14.942 6.517 1.00 0.00 C ATOM 408 SG CYS A 39 3.622 13.614 7.393 1.00 0.00 S ATOM 0 H CYS A 39 1.458 17.010 6.088 1.00 0.00 H new ATOM 0 HA CYS A 39 3.286 16.228 8.168 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.686 14.823 6.622 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.988 14.893 5.451 1.00 0.00 H new ATOM 0 HG CYS A 39 2.834 13.110 8.296 1.00 0.00 H new ATOM 413 N THR A 40 5.597 15.997 6.879 1.00 0.00 N ATOM 414 CA THR A 40 6.945 16.313 6.334 1.00 0.00 C ATOM 415 C THR A 40 7.873 15.118 6.564 1.00 0.00 C ATOM 416 O THR A 40 9.078 15.258 6.615 1.00 0.00 O ATOM 417 CB THR A 40 7.509 17.545 7.044 1.00 0.00 C ATOM 418 OG1 THR A 40 8.830 17.792 6.582 1.00 0.00 O ATOM 419 CG2 THR A 40 7.532 17.302 8.554 1.00 0.00 C ATOM 0 H THR A 40 5.572 15.236 7.558 1.00 0.00 H new ATOM 0 HA THR A 40 6.870 16.518 5.266 1.00 0.00 H new ATOM 0 HB THR A 40 6.880 18.408 6.828 1.00 0.00 H new ATOM 0 HG1 THR A 40 9.362 16.973 6.660 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.934 18.181 9.058 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.518 17.113 8.908 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.160 16.439 8.774 1.00 0.00 H new ATOM 427 N LYS A 41 7.319 13.944 6.707 1.00 0.00 N ATOM 428 CA LYS A 41 8.172 12.743 6.938 1.00 0.00 C ATOM 429 C LYS A 41 7.872 11.684 5.874 1.00 0.00 C ATOM 430 O LYS A 41 6.730 11.402 5.569 1.00 0.00 O ATOM 431 CB LYS A 41 7.875 12.169 8.324 1.00 0.00 C ATOM 432 CG LYS A 41 8.894 12.710 9.331 1.00 0.00 C ATOM 433 CD LYS A 41 8.288 12.681 10.735 1.00 0.00 C ATOM 434 CE LYS A 41 8.001 11.234 11.139 1.00 0.00 C ATOM 435 NZ LYS A 41 7.153 11.218 12.364 1.00 0.00 N ATOM 0 H LYS A 41 6.315 13.765 6.674 1.00 0.00 H new ATOM 0 HA LYS A 41 9.222 13.029 6.876 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.865 12.439 8.632 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.919 11.080 8.295 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.803 12.109 9.303 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.177 13.729 9.066 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.974 13.139 11.448 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.368 13.265 10.757 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.495 10.712 10.327 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.936 10.705 11.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.958 10.234 12.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.652 11.701 13.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.256 11.708 12.172 1.00 0.00 H new ATOM 449 N THR A 42 8.891 11.092 5.313 1.00 0.00 N ATOM 450 CA THR A 42 8.670 10.046 4.274 1.00 0.00 C ATOM 451 C THR A 42 9.268 8.723 4.756 1.00 0.00 C ATOM 452 O THR A 42 10.189 8.701 5.548 1.00 0.00 O ATOM 453 CB THR A 42 9.346 10.470 2.970 1.00 0.00 C ATOM 454 OG1 THR A 42 10.726 10.137 3.023 1.00 0.00 O ATOM 455 CG2 THR A 42 9.187 11.979 2.778 1.00 0.00 C ATOM 0 H THR A 42 9.868 11.288 5.530 1.00 0.00 H new ATOM 0 HA THR A 42 7.601 9.922 4.101 1.00 0.00 H new ATOM 0 HB THR A 42 8.880 9.950 2.133 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.160 10.407 2.187 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.669 12.280 1.848 1.00 0.00 H new ATOM 0 HG22 THR A 42 8.127 12.231 2.735 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.651 12.503 3.614 1.00 0.00 H new ATOM 463 N PHE A 43 8.751 7.618 4.291 1.00 0.00 N ATOM 464 CA PHE A 43 9.294 6.301 4.735 1.00 0.00 C ATOM 465 C PHE A 43 9.541 5.408 3.517 1.00 0.00 C ATOM 466 O PHE A 43 9.795 5.884 2.430 1.00 0.00 O ATOM 467 CB PHE A 43 8.286 5.624 5.668 1.00 0.00 C ATOM 468 CG PHE A 43 7.552 6.673 6.470 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.595 7.486 5.850 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.824 6.829 7.834 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.913 8.455 6.594 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.142 7.800 8.578 1.00 0.00 C ATOM 473 CZ PHE A 43 6.186 8.613 7.958 1.00 0.00 C ATOM 0 H PHE A 43 7.979 7.569 3.626 1.00 0.00 H new ATOM 0 HA PHE A 43 10.234 6.457 5.264 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.577 5.034 5.087 1.00 0.00 H new ATOM 0 HB3 PHE A 43 8.801 4.935 6.337 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.383 7.365 4.798 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.560 6.200 8.313 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.175 9.082 6.115 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.354 7.921 9.630 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.659 9.362 8.531 1.00 0.00 H new ATOM 483 N LYS A 44 9.470 4.115 3.692 1.00 0.00 N ATOM 484 CA LYS A 44 9.703 3.196 2.542 1.00 0.00 C ATOM 485 C LYS A 44 8.778 1.982 2.658 1.00 0.00 C ATOM 486 O LYS A 44 7.921 1.923 3.517 1.00 0.00 O ATOM 487 CB LYS A 44 11.161 2.730 2.548 1.00 0.00 C ATOM 488 CG LYS A 44 11.429 1.894 3.801 1.00 0.00 C ATOM 489 CD LYS A 44 12.616 2.483 4.565 1.00 0.00 C ATOM 490 CE LYS A 44 13.384 1.360 5.263 1.00 0.00 C ATOM 491 NZ LYS A 44 14.305 1.944 6.279 1.00 0.00 N ATOM 0 H LYS A 44 9.261 3.657 4.579 1.00 0.00 H new ATOM 0 HA LYS A 44 9.493 3.722 1.611 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.368 2.141 1.655 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.828 3.591 2.524 1.00 0.00 H new ATOM 0 HG2 LYS A 44 10.544 1.880 4.438 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.638 0.861 3.524 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.275 3.016 3.879 1.00 0.00 H new ATOM 0 HD3 LYS A 44 12.265 3.208 5.299 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.687 0.671 5.741 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.951 0.783 4.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.827 1.180 6.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.978 2.584 5.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 13.754 2.476 6.983 1.00 0.00 H new ATOM 505 N ARG A 45 8.946 1.014 1.798 1.00 0.00 N ATOM 506 CA ARG A 45 8.077 -0.195 1.856 1.00 0.00 C ATOM 507 C ARG A 45 7.917 -0.641 3.310 1.00 0.00 C ATOM 508 O ARG A 45 8.741 -1.355 3.844 1.00 0.00 O ATOM 509 CB ARG A 45 8.719 -1.324 1.045 1.00 0.00 C ATOM 510 CG ARG A 45 10.156 -1.542 1.523 1.00 0.00 C ATOM 511 CD ARG A 45 10.409 -3.037 1.724 1.00 0.00 C ATOM 512 NE ARG A 45 11.780 -3.377 1.248 1.00 0.00 N ATOM 513 CZ ARG A 45 12.240 -4.590 1.394 1.00 0.00 C ATOM 514 NH1 ARG A 45 11.487 -5.613 1.094 1.00 0.00 N ATOM 515 NH2 ARG A 45 13.451 -4.779 1.839 1.00 0.00 N ATOM 0 H ARG A 45 9.648 1.009 1.058 1.00 0.00 H new ATOM 0 HA ARG A 45 7.098 0.042 1.439 1.00 0.00 H new ATOM 0 HB2 ARG A 45 8.143 -2.242 1.160 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.711 -1.074 -0.016 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.858 -1.139 0.793 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.325 -1.006 2.457 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.303 -3.296 2.777 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.668 -3.619 1.177 1.00 0.00 H new ATOM 0 HE ARG A 45 12.359 -2.662 0.808 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.540 -5.464 0.746 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.846 -6.561 1.208 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.039 -3.979 2.073 1.00 0.00 H new ATOM 0 HH22 ARG A 45 13.810 -5.727 1.953 1.00 0.00 H new ATOM 529 N ARG A 46 6.863 -0.221 3.955 1.00 0.00 N ATOM 530 CA ARG A 46 6.655 -0.620 5.374 1.00 0.00 C ATOM 531 C ARG A 46 5.193 -0.396 5.760 1.00 0.00 C ATOM 532 O ARG A 46 4.418 0.158 5.007 1.00 0.00 O ATOM 533 CB ARG A 46 7.556 0.226 6.276 1.00 0.00 C ATOM 534 CG ARG A 46 8.378 -0.691 7.184 1.00 0.00 C ATOM 535 CD ARG A 46 9.834 -0.221 7.203 1.00 0.00 C ATOM 536 NE ARG A 46 10.686 -1.273 7.823 1.00 0.00 N ATOM 537 CZ ARG A 46 10.275 -1.898 8.894 1.00 0.00 C ATOM 538 NH1 ARG A 46 10.246 -1.277 10.041 1.00 0.00 N ATOM 539 NH2 ARG A 46 9.895 -3.144 8.816 1.00 0.00 N ATOM 0 H ARG A 46 6.139 0.380 3.561 1.00 0.00 H new ATOM 0 HA ARG A 46 6.903 -1.674 5.495 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.219 0.843 5.669 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.951 0.904 6.878 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.969 -0.682 8.194 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.322 -1.719 6.827 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.174 -0.014 6.188 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.920 0.709 7.764 1.00 0.00 H new ATOM 0 HE ARG A 46 11.590 -1.506 7.412 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.544 -0.303 10.102 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.925 -1.765 10.877 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.919 -3.629 7.919 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.574 -3.633 9.652 1.00 0.00 H new ATOM 553 N TYR A 47 4.812 -0.822 6.932 1.00 0.00 N ATOM 554 CA TYR A 47 3.403 -0.635 7.376 1.00 0.00 C ATOM 555 C TYR A 47 3.414 0.071 8.722 1.00 0.00 C ATOM 556 O TYR A 47 2.534 -0.112 9.539 1.00 0.00 O ATOM 557 CB TYR A 47 2.704 -1.990 7.557 1.00 0.00 C ATOM 558 CG TYR A 47 3.674 -3.112 7.292 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.567 -3.513 8.294 1.00 0.00 C ATOM 560 CD2 TYR A 47 3.679 -3.747 6.051 1.00 0.00 C ATOM 561 CE1 TYR A 47 5.468 -4.556 8.048 1.00 0.00 C ATOM 562 CE2 TYR A 47 4.580 -4.790 5.802 1.00 0.00 C ATOM 563 CZ TYR A 47 5.475 -5.195 6.801 1.00 0.00 C ATOM 564 OH TYR A 47 6.363 -6.222 6.557 1.00 0.00 O ATOM 0 H TYR A 47 5.418 -1.293 7.604 1.00 0.00 H new ATOM 0 HA TYR A 47 2.871 -0.054 6.623 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.309 -2.072 8.570 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.855 -2.064 6.877 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.560 -3.019 9.254 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.988 -3.435 5.282 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.157 -4.868 8.819 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.585 -5.282 4.840 1.00 0.00 H new ATOM 0 HH TYR A 47 6.235 -6.556 5.644 1.00 0.00 H new ATOM 574 N ASN A 48 4.407 0.872 8.969 1.00 0.00 N ATOM 575 CA ASN A 48 4.464 1.574 10.266 1.00 0.00 C ATOM 576 C ASN A 48 4.165 3.049 10.031 1.00 0.00 C ATOM 577 O ASN A 48 3.750 3.769 10.920 1.00 0.00 O ATOM 578 CB ASN A 48 5.857 1.416 10.878 1.00 0.00 C ATOM 579 CG ASN A 48 6.004 0.005 11.450 1.00 0.00 C ATOM 580 OD1 ASN A 48 5.087 -0.519 12.051 1.00 0.00 O ATOM 581 ND2 ASN A 48 7.128 -0.638 11.287 1.00 0.00 N ATOM 0 H ASN A 48 5.177 1.068 8.329 1.00 0.00 H new ATOM 0 HA ASN A 48 3.731 1.151 10.953 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.621 1.595 10.121 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.007 2.156 11.664 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.236 -1.580 11.664 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.898 -0.199 10.783 1.00 0.00 H new ATOM 588 N ILE A 49 4.360 3.496 8.824 1.00 0.00 N ATOM 589 CA ILE A 49 4.076 4.923 8.508 1.00 0.00 C ATOM 590 C ILE A 49 2.556 5.103 8.467 1.00 0.00 C ATOM 591 O ILE A 49 2.033 6.140 8.826 1.00 0.00 O ATOM 592 CB ILE A 49 4.738 5.341 7.162 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.698 5.892 6.180 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.448 4.157 6.503 1.00 0.00 C ATOM 595 CD1 ILE A 49 2.830 4.749 5.657 1.00 0.00 C ATOM 0 H ILE A 49 4.703 2.937 8.043 1.00 0.00 H new ATOM 0 HA ILE A 49 4.502 5.570 9.275 1.00 0.00 H new ATOM 0 HB ILE A 49 5.465 6.118 7.397 1.00 0.00 H new ATOM 0 HG12 ILE A 49 3.076 6.638 6.675 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.196 6.393 5.350 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.900 4.480 5.565 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.224 3.781 7.170 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.726 3.365 6.304 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.091 5.143 4.959 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.458 4.019 5.147 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.320 4.268 6.492 1.00 0.00 H new ATOM 607 N ARG A 50 1.842 4.093 8.049 1.00 0.00 N ATOM 608 CA ARG A 50 0.359 4.205 8.008 1.00 0.00 C ATOM 609 C ARG A 50 -0.134 4.552 9.410 1.00 0.00 C ATOM 610 O ARG A 50 -0.928 5.453 9.597 1.00 0.00 O ATOM 611 CB ARG A 50 -0.250 2.874 7.562 1.00 0.00 C ATOM 612 CG ARG A 50 -1.776 2.977 7.584 1.00 0.00 C ATOM 613 CD ARG A 50 -2.367 1.706 8.198 1.00 0.00 C ATOM 614 NE ARG A 50 -1.568 0.526 7.764 1.00 0.00 N ATOM 615 CZ ARG A 50 -1.785 -0.017 6.598 1.00 0.00 C ATOM 616 NH1 ARG A 50 -2.772 -0.857 6.442 1.00 0.00 N ATOM 617 NH2 ARG A 50 -1.016 0.281 5.587 1.00 0.00 N ATOM 0 H ARG A 50 2.221 3.199 7.736 1.00 0.00 H new ATOM 0 HA ARG A 50 0.061 4.980 7.301 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.094 2.623 6.558 1.00 0.00 H new ATOM 0 HB3 ARG A 50 0.080 2.072 8.222 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.084 3.849 8.161 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -2.156 3.115 6.572 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.365 1.780 9.285 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.406 1.589 7.889 1.00 0.00 H new ATOM 0 HE ARG A 50 -0.851 0.142 8.379 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -3.374 -1.089 7.232 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -2.941 -1.281 5.530 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -0.246 0.938 5.709 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -1.185 -0.143 4.675 1.00 0.00 H new ATOM 631 N SER A 51 0.348 3.854 10.401 1.00 0.00 N ATOM 632 CA SER A 51 -0.075 4.156 11.793 1.00 0.00 C ATOM 633 C SER A 51 0.390 5.569 12.141 1.00 0.00 C ATOM 634 O SER A 51 -0.269 6.296 12.858 1.00 0.00 O ATOM 635 CB SER A 51 0.561 3.151 12.754 1.00 0.00 C ATOM 636 OG SER A 51 0.008 3.326 14.052 1.00 0.00 O ATOM 0 H SER A 51 1.016 3.089 10.305 1.00 0.00 H new ATOM 0 HA SER A 51 -1.159 4.087 11.880 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.383 2.134 12.405 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.641 3.293 12.784 1.00 0.00 H new ATOM 0 HG SER A 51 0.413 2.682 14.670 1.00 0.00 H new ATOM 642 N HIS A 52 1.524 5.964 11.626 1.00 0.00 N ATOM 643 CA HIS A 52 2.036 7.333 11.910 1.00 0.00 C ATOM 644 C HIS A 52 0.943 8.347 11.562 1.00 0.00 C ATOM 645 O HIS A 52 0.726 9.307 12.275 1.00 0.00 O ATOM 646 CB HIS A 52 3.320 7.575 11.077 1.00 0.00 C ATOM 647 CG HIS A 52 3.319 8.952 10.453 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.262 9.915 10.774 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.477 9.543 9.544 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.961 11.025 10.073 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.878 10.851 9.308 1.00 0.00 N ATOM 0 H HIS A 52 2.117 5.396 11.021 1.00 0.00 H new ATOM 0 HA HIS A 52 2.289 7.444 12.964 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.196 7.463 11.715 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.397 6.819 10.295 1.00 0.00 H new ATOM 0 HD1 HIS A 52 5.041 9.804 11.422 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.628 9.062 9.081 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.526 11.944 10.123 1.00 0.00 H new ATOM 659 N ILE A 53 0.250 8.138 10.481 1.00 0.00 N ATOM 660 CA ILE A 53 -0.827 9.091 10.109 1.00 0.00 C ATOM 661 C ILE A 53 -1.987 8.908 11.080 1.00 0.00 C ATOM 662 O ILE A 53 -2.656 9.843 11.440 1.00 0.00 O ATOM 663 CB ILE A 53 -1.325 8.803 8.684 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.144 8.569 7.740 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.138 9.992 8.177 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.670 8.245 6.340 1.00 0.00 C ATOM 0 H ILE A 53 0.381 7.354 9.842 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.440 10.109 10.152 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.946 7.907 8.708 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.490 9.455 7.706 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.473 7.749 8.108 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.491 9.787 7.166 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.993 10.155 8.834 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.512 10.884 8.169 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.170 8.078 5.665 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.286 7.347 6.382 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.269 9.079 5.974 1.00 0.00 H new ATOM 678 N GLN A 54 -2.234 7.706 11.502 1.00 0.00 N ATOM 679 CA GLN A 54 -3.362 7.475 12.443 1.00 0.00 C ATOM 680 C GLN A 54 -3.183 8.331 13.691 1.00 0.00 C ATOM 681 O GLN A 54 -4.144 8.751 14.304 1.00 0.00 O ATOM 682 CB GLN A 54 -3.412 5.996 12.834 1.00 0.00 C ATOM 683 CG GLN A 54 -4.841 5.473 12.684 1.00 0.00 C ATOM 684 CD GLN A 54 -4.908 4.500 11.505 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.612 3.511 11.557 1.00 0.00 O ATOM 686 NE2 GLN A 54 -4.197 4.738 10.436 1.00 0.00 N ATOM 0 H GLN A 54 -1.707 6.873 11.239 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.296 7.751 11.954 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.735 5.420 12.203 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.074 5.870 13.863 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.154 4.973 13.600 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.528 6.303 12.523 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.606 5.568 10.391 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -4.233 4.094 9.646 1.00 0.00 H new ATOM 695 N THR A 55 -1.973 8.603 14.082 1.00 0.00 N ATOM 696 CA THR A 55 -1.782 9.438 15.294 1.00 0.00 C ATOM 697 C THR A 55 -1.937 10.908 14.924 1.00 0.00 C ATOM 698 O THR A 55 -2.634 11.654 15.584 1.00 0.00 O ATOM 699 CB THR A 55 -0.390 9.191 15.882 1.00 0.00 C ATOM 700 OG1 THR A 55 0.040 7.881 15.540 1.00 0.00 O ATOM 701 CG2 THR A 55 -0.444 9.330 17.403 1.00 0.00 C ATOM 0 H THR A 55 -1.119 8.288 13.622 1.00 0.00 H new ATOM 0 HA THR A 55 -2.531 9.172 16.040 1.00 0.00 H new ATOM 0 HB THR A 55 0.310 9.922 15.478 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.932 7.721 15.914 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.548 9.154 17.820 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.774 10.335 17.665 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.144 8.600 17.810 1.00 0.00 H new ATOM 709 N HIS A 56 -1.300 11.336 13.875 1.00 0.00 N ATOM 710 CA HIS A 56 -1.422 12.753 13.472 1.00 0.00 C ATOM 711 C HIS A 56 -2.504 12.878 12.403 1.00 0.00 C ATOM 712 O HIS A 56 -2.573 13.845 11.669 1.00 0.00 O ATOM 713 CB HIS A 56 -0.048 13.247 13.009 1.00 0.00 C ATOM 714 CG HIS A 56 0.098 13.349 11.512 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.323 14.458 10.792 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.798 12.579 10.630 1.00 0.00 C ATOM 717 CE1 HIS A 56 0.163 14.330 9.538 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.858 13.197 9.391 1.00 0.00 N ATOM 0 H HIS A 56 -0.701 10.763 13.281 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.731 13.385 14.305 1.00 0.00 H new ATOM 0 HB2 HIS A 56 0.141 14.226 13.449 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.717 12.572 13.393 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -0.893 15.227 11.144 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.243 11.623 10.864 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.009 15.054 8.751 1.00 0.00 H new ATOM 726 N LEU A 57 -3.368 11.898 12.341 1.00 0.00 N ATOM 727 CA LEU A 57 -4.481 11.927 11.356 1.00 0.00 C ATOM 728 C LEU A 57 -5.601 10.983 11.821 1.00 0.00 C ATOM 729 O LEU A 57 -6.507 10.675 11.071 1.00 0.00 O ATOM 730 CB LEU A 57 -3.969 11.478 9.984 1.00 0.00 C ATOM 731 CG LEU A 57 -4.871 12.028 8.877 1.00 0.00 C ATOM 732 CD1 LEU A 57 -5.090 13.526 9.091 1.00 0.00 C ATOM 733 CD2 LEU A 57 -4.196 11.803 7.523 1.00 0.00 C ATOM 0 H LEU A 57 -3.346 11.072 12.939 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.869 12.943 11.280 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.947 11.827 9.837 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -3.944 10.389 9.936 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.833 11.515 8.901 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.733 13.916 8.302 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -5.564 13.690 10.059 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.130 14.041 9.065 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.834 12.193 6.729 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.237 12.320 7.504 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.036 10.736 7.369 1.00 0.00 H new