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= 0.377 USER MOD Set 1.2: A 39 CYS SG : rot -172:sc= 0.0182 USER MOD Set 1.3: A 41 LYS NZ :NH3+ -158:sc= -0.489 (180deg=-1.42) USER MOD Set 1.4: A 52 HIS : no HE2:sc= -1.07 K(o=-12,f=-15) USER MOD Set 1.5: A 56 HIS : no HD1:sc= -10.7! C(o=-12!,f=-12!) USER MOD Single : A 22 LYS NZ :NH3+ 149:sc= -0.195 (180deg=-1.08) 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 180:sc= -0.0373 (180deg=-0.0373) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 62:sc= -0.36 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.771 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= -0.0775 X(o=-0.078,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -7.116 6.906 6.156 1.00 0.00 N ATOM 93 CA ILE A 20 -5.710 6.427 6.278 1.00 0.00 C ATOM 94 C ILE A 20 -5.148 6.153 4.885 1.00 0.00 C ATOM 95 O ILE A 20 -3.966 6.296 4.639 1.00 0.00 O ATOM 96 CB ILE A 20 -5.678 5.136 7.101 1.00 0.00 C ATOM 97 CG1 ILE A 20 -6.680 5.235 8.256 1.00 0.00 C ATOM 98 CG2 ILE A 20 -4.272 4.925 7.664 1.00 0.00 C ATOM 99 CD1 ILE A 20 -6.557 6.605 8.924 1.00 0.00 C ATOM 0 HA ILE A 20 -5.108 7.188 6.774 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.945 4.294 6.462 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.694 5.090 7.885 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.491 4.446 8.984 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.249 4.006 8.250 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.559 4.850 6.843 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.005 5.768 8.301 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.270 6.675 9.745 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.546 6.732 9.310 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.768 7.386 8.194 1.00 0.00 H new ATOM 111 N ASP A 21 -5.988 5.756 3.973 1.00 0.00 N ATOM 112 CA ASP A 21 -5.510 5.467 2.594 1.00 0.00 C ATOM 113 C ASP A 21 -5.726 6.695 1.706 1.00 0.00 C ATOM 114 O ASP A 21 -5.634 6.621 0.497 1.00 0.00 O ATOM 115 CB ASP A 21 -6.290 4.281 2.023 1.00 0.00 C ATOM 116 CG ASP A 21 -5.841 2.993 2.716 1.00 0.00 C ATOM 117 OD1 ASP A 21 -4.909 3.059 3.500 1.00 0.00 O ATOM 118 OD2 ASP A 21 -6.438 1.962 2.450 1.00 0.00 O ATOM 0 H ASP A 21 -6.988 5.619 4.123 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.448 5.225 2.623 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.360 4.431 2.169 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.123 4.206 0.949 1.00 0.00 H new ATOM 123 N LYS A 22 -6.009 7.825 2.296 1.00 0.00 N ATOM 124 CA LYS A 22 -6.227 9.054 1.481 1.00 0.00 C ATOM 125 C LYS A 22 -5.001 9.963 1.586 1.00 0.00 C ATOM 126 O LYS A 22 -4.961 11.035 1.015 1.00 0.00 O ATOM 127 CB LYS A 22 -7.459 9.799 2.000 1.00 0.00 C ATOM 128 CG LYS A 22 -8.489 9.926 0.876 1.00 0.00 C ATOM 129 CD LYS A 22 -9.398 11.126 1.147 1.00 0.00 C ATOM 130 CE LYS A 22 -8.886 12.341 0.371 1.00 0.00 C ATOM 131 NZ LYS A 22 -8.971 12.069 -1.092 1.00 0.00 N ATOM 0 H LYS A 22 -6.098 7.950 3.304 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.383 8.774 0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.892 9.264 2.845 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.174 10.788 2.360 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.984 10.049 -0.082 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.083 9.015 0.809 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.421 10.895 0.849 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.419 11.346 2.214 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.477 13.222 0.623 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.855 12.557 0.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.143 12.959 -1.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.078 11.649 -1.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.752 11.408 -1.277 1.00 0.00 H new ATOM 145 N TYR A 23 -3.998 9.546 2.310 1.00 0.00 N ATOM 146 CA TYR A 23 -2.777 10.389 2.447 1.00 0.00 C ATOM 147 C TYR A 23 -1.539 9.491 2.489 1.00 0.00 C ATOM 148 O TYR A 23 -0.726 9.580 3.387 1.00 0.00 O ATOM 149 CB TYR A 23 -2.860 11.201 3.742 1.00 0.00 C ATOM 150 CG TYR A 23 -3.832 12.342 3.561 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.597 13.315 2.583 1.00 0.00 C ATOM 152 CD2 TYR A 23 -4.969 12.428 4.374 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.498 14.374 2.417 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.870 13.486 4.208 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.635 14.459 3.230 1.00 0.00 C ATOM 156 OH TYR A 23 -6.523 15.502 3.066 1.00 0.00 O ATOM 0 H TYR A 23 -3.972 8.659 2.812 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.707 11.067 1.596 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.182 10.562 4.564 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.875 11.587 4.005 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.720 13.249 1.956 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.151 11.678 5.129 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.316 15.125 1.662 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.747 13.552 4.835 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.257 15.411 3.709 1.00 0.00 H new ATOM 166 N VAL A 24 -1.389 8.624 1.525 1.00 0.00 N ATOM 167 CA VAL A 24 -0.205 7.720 1.514 1.00 0.00 C ATOM 168 C VAL A 24 0.293 7.541 0.078 1.00 0.00 C ATOM 169 O VAL A 24 -0.442 7.126 -0.796 1.00 0.00 O ATOM 170 CB VAL A 24 -0.600 6.359 2.090 1.00 0.00 C ATOM 171 CG1 VAL A 24 0.537 5.361 1.871 1.00 0.00 C ATOM 172 CG2 VAL A 24 -0.870 6.501 3.590 1.00 0.00 C ATOM 0 H VAL A 24 -2.035 8.503 0.745 1.00 0.00 H new ATOM 0 HA VAL A 24 0.589 8.157 2.119 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.499 6.000 1.589 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.254 4.392 2.282 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.732 5.260 0.803 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.437 5.719 2.372 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.152 5.532 4.002 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.030 6.860 4.089 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.681 7.212 3.748 1.00 0.00 H new ATOM 182 N LYS A 25 1.537 7.846 -0.172 1.00 0.00 N ATOM 183 CA LYS A 25 2.081 7.689 -1.551 1.00 0.00 C ATOM 184 C LYS A 25 3.046 6.502 -1.584 1.00 0.00 C ATOM 185 O LYS A 25 4.244 6.660 -1.453 1.00 0.00 O ATOM 186 CB LYS A 25 2.828 8.961 -1.955 1.00 0.00 C ATOM 187 CG LYS A 25 2.958 9.017 -3.479 1.00 0.00 C ATOM 188 CD LYS A 25 2.438 10.364 -3.985 1.00 0.00 C ATOM 189 CE LYS A 25 2.826 10.544 -5.454 1.00 0.00 C ATOM 190 NZ LYS A 25 2.161 11.764 -5.994 1.00 0.00 N ATOM 0 H LYS A 25 2.200 8.197 0.519 1.00 0.00 H new ATOM 0 HA LYS A 25 1.260 7.514 -2.247 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.294 9.839 -1.593 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.816 8.977 -1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.000 8.884 -3.771 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.393 8.203 -3.933 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.354 10.411 -3.876 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.854 11.174 -3.386 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.908 10.634 -5.548 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.528 9.668 -6.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.423 11.889 -6.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.129 11.660 -5.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.466 12.596 -5.449 1.00 0.00 H new ATOM 204 N GLU A 26 2.535 5.315 -1.756 1.00 0.00 N ATOM 205 CA GLU A 26 3.423 4.119 -1.795 1.00 0.00 C ATOM 206 C GLU A 26 4.220 4.116 -3.101 1.00 0.00 C ATOM 207 O GLU A 26 3.663 4.078 -4.180 1.00 0.00 O ATOM 208 CB GLU A 26 2.572 2.850 -1.713 1.00 0.00 C ATOM 209 CG GLU A 26 3.484 1.623 -1.662 1.00 0.00 C ATOM 210 CD GLU A 26 3.120 0.668 -2.800 1.00 0.00 C ATOM 211 OE1 GLU A 26 2.809 1.152 -3.876 1.00 0.00 O ATOM 212 OE2 GLU A 26 3.159 -0.531 -2.577 1.00 0.00 O ATOM 0 H GLU A 26 1.540 5.121 -1.871 1.00 0.00 H new ATOM 0 HA GLU A 26 4.112 4.150 -0.951 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.938 2.882 -0.827 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.910 2.788 -2.576 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.527 1.928 -1.749 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.379 1.118 -0.702 1.00 0.00 H new ATOM 219 N MET A 27 5.523 4.155 -3.013 1.00 0.00 N ATOM 220 CA MET A 27 6.353 4.153 -4.250 1.00 0.00 C ATOM 221 C MET A 27 6.955 2.758 -4.459 1.00 0.00 C ATOM 222 O MET A 27 7.378 2.119 -3.509 1.00 0.00 O ATOM 223 CB MET A 27 7.479 5.179 -4.109 1.00 0.00 C ATOM 224 CG MET A 27 6.895 6.593 -4.171 1.00 0.00 C ATOM 225 SD MET A 27 7.241 7.458 -2.619 1.00 0.00 S ATOM 226 CE MET A 27 8.623 8.461 -3.220 1.00 0.00 C ATOM 0 H MET A 27 6.047 4.188 -2.138 1.00 0.00 H new ATOM 0 HA MET A 27 5.731 4.412 -5.107 1.00 0.00 H new ATOM 0 HB2 MET A 27 8.003 5.032 -3.164 1.00 0.00 H new ATOM 0 HB3 MET A 27 8.212 5.042 -4.904 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.327 7.140 -5.009 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.819 6.547 -4.342 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.999 9.085 -2.409 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.420 7.807 -3.574 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.283 9.095 -4.039 1.00 0.00 H new ATOM 236 N PRO A 28 6.984 2.329 -5.699 1.00 0.00 N ATOM 237 CA PRO A 28 7.524 1.009 -6.068 1.00 0.00 C ATOM 238 C PRO A 28 9.042 1.001 -5.909 1.00 0.00 C ATOM 239 O PRO A 28 9.686 -0.024 -6.022 1.00 0.00 O ATOM 240 CB PRO A 28 7.100 0.835 -7.529 1.00 0.00 C ATOM 241 CG PRO A 28 6.825 2.255 -8.073 1.00 0.00 C ATOM 242 CD PRO A 28 6.508 3.130 -6.847 1.00 0.00 C ATOM 0 HA PRO A 28 7.157 0.196 -5.441 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.884 0.343 -8.105 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.210 0.211 -7.604 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.690 2.640 -8.613 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.990 2.249 -8.773 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.018 4.092 -6.901 1.00 0.00 H new ATOM 0 HD3 PRO A 28 5.441 3.339 -6.772 1.00 0.00 H new ATOM 250 N ASP A 29 9.614 2.134 -5.616 1.00 0.00 N ATOM 251 CA ASP A 29 11.081 2.194 -5.411 1.00 0.00 C ATOM 252 C ASP A 29 11.366 1.931 -3.932 1.00 0.00 C ATOM 253 O ASP A 29 12.430 2.236 -3.430 1.00 0.00 O ATOM 254 CB ASP A 29 11.600 3.581 -5.799 1.00 0.00 C ATOM 255 CG ASP A 29 10.760 4.654 -5.104 1.00 0.00 C ATOM 256 OD1 ASP A 29 10.026 4.306 -4.194 1.00 0.00 O ATOM 257 OD2 ASP A 29 10.865 5.805 -5.494 1.00 0.00 O ATOM 0 H ASP A 29 9.124 3.023 -5.510 1.00 0.00 H new ATOM 0 HA ASP A 29 11.580 1.448 -6.030 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.647 3.682 -5.513 1.00 0.00 H new ATOM 0 HB3 ASP A 29 11.551 3.710 -6.880 1.00 0.00 H new ATOM 262 N LYS A 30 10.405 1.382 -3.229 1.00 0.00 N ATOM 263 CA LYS A 30 10.588 1.105 -1.780 1.00 0.00 C ATOM 264 C LYS A 30 10.577 2.428 -1.024 1.00 0.00 C ATOM 265 O LYS A 30 11.464 2.720 -0.246 1.00 0.00 O ATOM 266 CB LYS A 30 11.915 0.376 -1.544 1.00 0.00 C ATOM 267 CG LYS A 30 11.637 -1.096 -1.238 1.00 0.00 C ATOM 268 CD LYS A 30 12.961 -1.851 -1.113 1.00 0.00 C ATOM 269 CE LYS A 30 12.843 -3.206 -1.813 1.00 0.00 C ATOM 270 NZ LYS A 30 14.165 -3.585 -2.387 1.00 0.00 N ATOM 0 H LYS A 30 9.496 1.114 -3.605 1.00 0.00 H new ATOM 0 HA LYS A 30 9.779 0.468 -1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.552 0.462 -2.425 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.453 0.836 -0.715 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.067 -1.185 -0.313 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.030 -1.534 -2.030 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.768 -1.269 -1.558 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.213 -1.993 -0.062 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.511 -3.965 -1.105 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.093 -3.156 -2.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.086 -4.506 -2.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.464 -2.865 -3.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.869 -3.649 -1.624 1.00 0.00 H new ATOM 284 N THR A 31 9.578 3.235 -1.252 1.00 0.00 N ATOM 285 CA THR A 31 9.510 4.543 -0.552 1.00 0.00 C ATOM 286 C THR A 31 8.069 4.834 -0.130 1.00 0.00 C ATOM 287 O THR A 31 7.168 4.055 -0.372 1.00 0.00 O ATOM 288 CB THR A 31 10.002 5.645 -1.488 1.00 0.00 C ATOM 289 OG1 THR A 31 11.071 5.149 -2.282 1.00 0.00 O ATOM 290 CG2 THR A 31 10.487 6.840 -0.666 1.00 0.00 C ATOM 0 H THR A 31 8.808 3.043 -1.893 1.00 0.00 H new ATOM 0 HA THR A 31 10.141 4.509 0.336 1.00 0.00 H new ATOM 0 HB THR A 31 9.184 5.962 -2.135 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.751 4.405 -2.833 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.837 7.625 -1.337 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.666 7.221 -0.059 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.304 6.527 -0.016 1.00 0.00 H new ATOM 298 N PHE A 32 7.849 5.954 0.499 1.00 0.00 N ATOM 299 CA PHE A 32 6.473 6.314 0.943 1.00 0.00 C ATOM 300 C PHE A 32 6.389 7.832 1.101 1.00 0.00 C ATOM 301 O PHE A 32 7.326 8.470 1.539 1.00 0.00 O ATOM 302 CB PHE A 32 6.176 5.644 2.286 1.00 0.00 C ATOM 303 CG PHE A 32 5.291 4.440 2.066 1.00 0.00 C ATOM 304 CD1 PHE A 32 5.862 3.195 1.778 1.00 0.00 C ATOM 305 CD2 PHE A 32 3.899 4.568 2.153 1.00 0.00 C ATOM 306 CE1 PHE A 32 5.042 2.079 1.576 1.00 0.00 C ATOM 307 CE2 PHE A 32 3.080 3.451 1.951 1.00 0.00 C ATOM 308 CZ PHE A 32 3.651 2.207 1.663 1.00 0.00 C ATOM 0 H PHE A 32 8.568 6.641 0.726 1.00 0.00 H new ATOM 0 HA PHE A 32 5.745 5.976 0.206 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.106 5.341 2.767 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.686 6.351 2.956 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.935 3.096 1.712 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.458 5.528 2.376 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.483 1.119 1.353 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.007 3.550 2.018 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.019 1.345 1.508 1.00 0.00 H new ATOM 318 N GLU A 33 5.281 8.421 0.744 1.00 0.00 N ATOM 319 CA GLU A 33 5.160 9.900 0.873 1.00 0.00 C ATOM 320 C GLU A 33 3.840 10.261 1.554 1.00 0.00 C ATOM 321 O GLU A 33 2.805 10.345 0.922 1.00 0.00 O ATOM 322 CB GLU A 33 5.207 10.537 -0.518 1.00 0.00 C ATOM 323 CG GLU A 33 5.931 11.883 -0.440 1.00 0.00 C ATOM 324 CD GLU A 33 7.082 11.901 -1.447 1.00 0.00 C ATOM 325 OE1 GLU A 33 6.940 11.286 -2.491 1.00 0.00 O ATOM 326 OE2 GLU A 33 8.087 12.531 -1.158 1.00 0.00 O ATOM 0 H GLU A 33 4.459 7.946 0.371 1.00 0.00 H new ATOM 0 HA GLU A 33 5.986 10.274 1.477 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.721 9.875 -1.215 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.196 10.678 -0.899 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.235 12.695 -0.652 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.313 12.045 0.568 1.00 0.00 H new ATOM 333 N CYS A 34 3.871 10.488 2.838 1.00 0.00 N ATOM 334 CA CYS A 34 2.623 10.860 3.560 1.00 0.00 C ATOM 335 C CYS A 34 2.027 12.107 2.900 1.00 0.00 C ATOM 336 O CYS A 34 2.574 13.188 2.990 1.00 0.00 O ATOM 337 CB CYS A 34 2.966 11.153 5.023 1.00 0.00 C ATOM 338 SG CYS A 34 1.450 11.343 5.989 1.00 0.00 S ATOM 0 H CYS A 34 4.708 10.432 3.419 1.00 0.00 H new ATOM 0 HA CYS A 34 1.899 10.047 3.517 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.569 10.343 5.433 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.565 12.061 5.090 1.00 0.00 H new ATOM 0 HG CYS A 34 1.721 11.207 7.253 1.00 0.00 H new ATOM 343 N LEU A 35 0.921 11.962 2.220 1.00 0.00 N ATOM 344 CA LEU A 35 0.307 13.137 1.534 1.00 0.00 C ATOM 345 C LEU A 35 -0.512 13.972 2.524 1.00 0.00 C ATOM 346 O LEU A 35 -1.284 14.823 2.131 1.00 0.00 O ATOM 347 CB LEU A 35 -0.610 12.651 0.409 1.00 0.00 C ATOM 348 CG LEU A 35 0.098 11.562 -0.398 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.941 10.595 -0.969 1.00 0.00 C ATOM 350 CD2 LEU A 35 0.878 12.207 -1.546 1.00 0.00 C ATOM 0 H LEU A 35 0.417 11.082 2.110 1.00 0.00 H new ATOM 0 HA LEU A 35 1.105 13.756 1.124 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.539 12.262 0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.877 13.484 -0.241 1.00 0.00 H new ATOM 0 HG LEU A 35 0.785 11.017 0.249 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.438 9.818 -1.545 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.499 10.137 -0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.627 11.140 -1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.384 11.432 -2.123 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.190 12.750 -2.193 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.617 12.898 -1.141 1.00 0.00 H new ATOM 362 N PHE A 36 -0.353 13.749 3.799 1.00 0.00 N ATOM 363 CA PHE A 36 -1.129 14.549 4.786 1.00 0.00 C ATOM 364 C PHE A 36 -0.702 16.017 4.682 1.00 0.00 C ATOM 365 O PHE A 36 0.466 16.306 4.511 1.00 0.00 O ATOM 366 CB PHE A 36 -0.847 14.029 6.198 1.00 0.00 C ATOM 367 CG PHE A 36 -1.704 14.774 7.191 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.335 16.059 7.609 1.00 0.00 C ATOM 369 CD2 PHE A 36 -2.870 14.184 7.694 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.130 16.752 8.529 1.00 0.00 C ATOM 371 CE2 PHE A 36 -3.665 14.877 8.614 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.295 16.161 9.032 1.00 0.00 C ATOM 0 H PHE A 36 0.276 13.052 4.198 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.195 14.461 4.578 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.056 12.961 6.252 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.207 14.160 6.441 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.436 16.515 7.221 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.156 13.194 7.372 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.845 17.743 8.851 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.564 14.421 9.002 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.908 16.695 9.742 1.00 0.00 H new ATOM 382 N PRO A 37 -1.659 16.905 4.789 1.00 0.00 N ATOM 383 CA PRO A 37 -1.398 18.352 4.705 1.00 0.00 C ATOM 384 C PRO A 37 -0.703 18.837 5.977 1.00 0.00 C ATOM 385 O PRO A 37 -1.213 18.700 7.071 1.00 0.00 O ATOM 386 CB PRO A 37 -2.793 18.964 4.548 1.00 0.00 C ATOM 387 CG PRO A 37 -3.791 17.917 5.093 1.00 0.00 C ATOM 388 CD PRO A 37 -3.077 16.555 5.014 1.00 0.00 C ATOM 0 HA PRO A 37 -0.737 18.629 3.884 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.871 19.900 5.101 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -3.002 19.193 3.503 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.074 18.148 6.120 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.708 17.910 4.503 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.206 15.983 5.933 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.471 15.945 4.201 1.00 0.00 H new ATOM 396 N GLY A 38 0.472 19.385 5.836 1.00 0.00 N ATOM 397 CA GLY A 38 1.224 19.863 7.026 1.00 0.00 C ATOM 398 C GLY A 38 2.319 18.848 7.349 1.00 0.00 C ATOM 399 O GLY A 38 3.294 19.153 8.006 1.00 0.00 O ATOM 0 H GLY A 38 0.945 19.522 4.943 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.661 20.842 6.829 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.552 19.979 7.877 1.00 0.00 H new ATOM 403 N CYS A 39 2.160 17.636 6.886 1.00 0.00 N ATOM 404 CA CYS A 39 3.183 16.590 7.157 1.00 0.00 C ATOM 405 C CYS A 39 4.373 16.769 6.211 1.00 0.00 C ATOM 406 O CYS A 39 4.289 17.457 5.212 1.00 0.00 O ATOM 407 CB CYS A 39 2.563 15.217 6.921 1.00 0.00 C ATOM 408 SG CYS A 39 3.669 13.935 7.553 1.00 0.00 S ATOM 0 H CYS A 39 1.362 17.327 6.330 1.00 0.00 H new ATOM 0 HA CYS A 39 3.525 16.677 8.188 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.595 15.154 7.418 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.385 15.065 5.856 1.00 0.00 H new ATOM 0 HG CYS A 39 3.222 12.765 7.203 1.00 0.00 H new ATOM 413 N THR A 40 5.479 16.146 6.514 1.00 0.00 N ATOM 414 CA THR A 40 6.673 16.265 5.633 1.00 0.00 C ATOM 415 C THR A 40 7.621 15.097 5.915 1.00 0.00 C ATOM 416 O THR A 40 8.826 15.246 5.905 1.00 0.00 O ATOM 417 CB THR A 40 7.392 17.586 5.919 1.00 0.00 C ATOM 418 OG1 THR A 40 6.450 18.548 6.372 1.00 0.00 O ATOM 419 CG2 THR A 40 8.063 18.091 4.640 1.00 0.00 C ATOM 0 H THR A 40 5.606 15.558 7.337 1.00 0.00 H new ATOM 0 HA THR A 40 6.362 16.244 4.589 1.00 0.00 H new ATOM 0 HB THR A 40 8.149 17.428 6.687 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.909 19.394 6.557 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.575 19.031 4.844 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.786 17.353 4.292 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.307 18.249 3.871 1.00 0.00 H new ATOM 427 N LYS A 41 7.085 13.934 6.175 1.00 0.00 N ATOM 428 CA LYS A 41 7.958 12.762 6.466 1.00 0.00 C ATOM 429 C LYS A 41 7.730 11.664 5.424 1.00 0.00 C ATOM 430 O LYS A 41 6.611 11.342 5.077 1.00 0.00 O ATOM 431 CB LYS A 41 7.629 12.217 7.856 1.00 0.00 C ATOM 432 CG LYS A 41 8.610 11.097 8.210 1.00 0.00 C ATOM 433 CD LYS A 41 9.174 11.336 9.612 1.00 0.00 C ATOM 434 CE LYS A 41 8.222 10.745 10.653 1.00 0.00 C ATOM 435 NZ LYS A 41 7.005 11.600 10.755 1.00 0.00 N ATOM 0 H LYS A 41 6.083 13.746 6.198 1.00 0.00 H new ATOM 0 HA LYS A 41 9.001 13.077 6.430 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.690 13.016 8.595 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.607 11.840 7.878 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.106 10.131 8.169 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.420 11.065 7.481 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.159 10.877 9.702 1.00 0.00 H new ATOM 0 HD3 LYS A 41 9.303 12.404 9.786 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.944 9.729 10.372 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.718 10.683 11.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.546 11.442 11.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.276 12.601 10.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.343 11.354 9.991 1.00 0.00 H new ATOM 449 N THR A 42 8.790 11.081 4.933 1.00 0.00 N ATOM 450 CA THR A 42 8.652 9.993 3.924 1.00 0.00 C ATOM 451 C THR A 42 9.233 8.704 4.508 1.00 0.00 C ATOM 452 O THR A 42 10.192 8.731 5.253 1.00 0.00 O ATOM 453 CB THR A 42 9.412 10.374 2.653 1.00 0.00 C ATOM 454 OG1 THR A 42 10.777 10.004 2.790 1.00 0.00 O ATOM 455 CG2 THR A 42 9.311 11.883 2.428 1.00 0.00 C ATOM 0 H THR A 42 9.750 11.313 5.189 1.00 0.00 H new ATOM 0 HA THR A 42 7.601 9.845 3.677 1.00 0.00 H new ATOM 0 HB THR A 42 8.978 9.852 1.800 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.265 10.246 1.975 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.853 12.153 1.522 1.00 0.00 H new ATOM 0 HG22 THR A 42 8.264 12.166 2.322 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.744 12.408 3.280 1.00 0.00 H new ATOM 463 N PHE A 43 8.657 7.576 4.194 1.00 0.00 N ATOM 464 CA PHE A 43 9.182 6.299 4.756 1.00 0.00 C ATOM 465 C PHE A 43 9.528 5.335 3.620 1.00 0.00 C ATOM 466 O PHE A 43 9.668 5.729 2.479 1.00 0.00 O ATOM 467 CB PHE A 43 8.120 5.667 5.662 1.00 0.00 C ATOM 468 CG PHE A 43 7.277 6.754 6.295 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.365 7.477 5.514 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.410 7.039 7.659 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.588 8.483 6.097 1.00 0.00 C ATOM 472 CE2 PHE A 43 6.631 8.046 8.241 1.00 0.00 C ATOM 473 CZ PHE A 43 5.720 8.768 7.460 1.00 0.00 C ATOM 0 H PHE A 43 7.850 7.483 3.577 1.00 0.00 H new ATOM 0 HA PHE A 43 10.082 6.503 5.336 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.488 4.994 5.083 1.00 0.00 H new ATOM 0 HB3 PHE A 43 8.599 5.067 6.436 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.262 7.257 4.462 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.113 6.483 8.262 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.886 9.040 5.495 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.733 8.266 9.293 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.119 9.545 7.910 1.00 0.00 H new ATOM 483 N LYS A 44 9.672 4.073 3.924 1.00 0.00 N ATOM 484 CA LYS A 44 10.015 3.086 2.862 1.00 0.00 C ATOM 485 C LYS A 44 8.947 1.993 2.805 1.00 0.00 C ATOM 486 O LYS A 44 7.998 1.998 3.564 1.00 0.00 O ATOM 487 CB LYS A 44 11.374 2.456 3.173 1.00 0.00 C ATOM 488 CG LYS A 44 12.485 3.303 2.550 1.00 0.00 C ATOM 489 CD LYS A 44 13.643 3.435 3.540 1.00 0.00 C ATOM 490 CE LYS A 44 14.057 4.904 3.650 1.00 0.00 C ATOM 491 NZ LYS A 44 13.388 5.523 4.829 1.00 0.00 N ATOM 0 H LYS A 44 9.567 3.684 4.861 1.00 0.00 H new ATOM 0 HA LYS A 44 10.059 3.595 1.899 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.516 2.387 4.251 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.414 1.440 2.781 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.834 2.842 1.626 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.102 4.289 2.289 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.344 3.056 4.518 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.489 2.832 3.209 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.140 4.981 3.751 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.783 5.439 2.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 13.670 6.521 4.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 12.356 5.462 4.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 13.671 5.018 5.693 1.00 0.00 H new ATOM 505 N ARG A 45 9.096 1.055 1.909 1.00 0.00 N ATOM 506 CA ARG A 45 8.091 -0.039 1.800 1.00 0.00 C ATOM 507 C ARG A 45 7.818 -0.623 3.187 1.00 0.00 C ATOM 508 O ARG A 45 8.567 -1.440 3.685 1.00 0.00 O ATOM 509 CB ARG A 45 8.630 -1.137 0.880 1.00 0.00 C ATOM 510 CG ARG A 45 7.480 -2.044 0.438 1.00 0.00 C ATOM 511 CD ARG A 45 8.038 -3.224 -0.359 1.00 0.00 C ATOM 512 NE ARG A 45 7.004 -4.292 -0.455 1.00 0.00 N ATOM 513 CZ ARG A 45 7.365 -5.539 -0.592 1.00 0.00 C ATOM 514 NH1 ARG A 45 8.597 -5.831 -0.907 1.00 0.00 N ATOM 515 NH2 ARG A 45 6.493 -6.493 -0.416 1.00 0.00 N ATOM 0 H ARG A 45 9.871 1.000 1.248 1.00 0.00 H new ATOM 0 HA ARG A 45 7.165 0.359 1.386 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.112 -0.692 0.009 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.389 -1.722 1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.933 -2.406 1.309 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.773 -1.482 -0.172 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.332 -2.897 -1.356 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.934 -3.613 0.125 1.00 0.00 H new ATOM 0 HE ARG A 45 6.014 -4.049 -0.414 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.278 -5.085 -1.046 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.879 -6.805 -1.014 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.529 -6.264 -0.171 1.00 0.00 H new ATOM 0 HH22 ARG A 45 6.775 -7.467 -0.523 1.00 0.00 H new ATOM 529 N ARG A 46 6.752 -0.210 3.815 1.00 0.00 N ATOM 530 CA ARG A 46 6.433 -0.741 5.170 1.00 0.00 C ATOM 531 C ARG A 46 5.037 -0.276 5.588 1.00 0.00 C ATOM 532 O ARG A 46 4.492 0.660 5.037 1.00 0.00 O ATOM 533 CB ARG A 46 7.465 -0.225 6.174 1.00 0.00 C ATOM 534 CG ARG A 46 7.887 -1.364 7.104 1.00 0.00 C ATOM 535 CD ARG A 46 8.101 -0.817 8.517 1.00 0.00 C ATOM 536 NE ARG A 46 8.928 -1.777 9.301 1.00 0.00 N ATOM 537 CZ ARG A 46 9.336 -1.460 10.499 1.00 0.00 C ATOM 538 NH1 ARG A 46 9.337 -0.211 10.879 1.00 0.00 N ATOM 539 NH2 ARG A 46 9.744 -2.392 11.316 1.00 0.00 N ATOM 0 H ARG A 46 6.088 0.472 3.449 1.00 0.00 H new ATOM 0 HA ARG A 46 6.459 -1.830 5.148 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.334 0.170 5.648 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.044 0.596 6.755 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.122 -2.141 7.115 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.804 -1.825 6.738 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.596 0.153 8.472 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.140 -0.662 9.008 1.00 0.00 H new ATOM 0 HE ARG A 46 9.175 -2.682 8.901 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.019 0.517 10.239 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.656 0.037 11.816 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.744 -3.367 11.018 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.063 -2.145 12.253 1.00 0.00 H new ATOM 553 N TYR A 47 4.453 -0.925 6.558 1.00 0.00 N ATOM 554 CA TYR A 47 3.091 -0.526 7.015 1.00 0.00 C ATOM 555 C TYR A 47 3.218 0.204 8.344 1.00 0.00 C ATOM 556 O TYR A 47 2.387 0.065 9.219 1.00 0.00 O ATOM 557 CB TYR A 47 2.208 -1.762 7.233 1.00 0.00 C ATOM 558 CG TYR A 47 2.998 -3.020 6.976 1.00 0.00 C ATOM 559 CD1 TYR A 47 3.400 -3.336 5.677 1.00 0.00 C ATOM 560 CD2 TYR A 47 3.328 -3.865 8.041 1.00 0.00 C ATOM 561 CE1 TYR A 47 4.135 -4.503 5.436 1.00 0.00 C ATOM 562 CE2 TYR A 47 4.064 -5.032 7.803 1.00 0.00 C ATOM 563 CZ TYR A 47 4.467 -5.352 6.500 1.00 0.00 C ATOM 564 OH TYR A 47 5.192 -6.502 6.265 1.00 0.00 O ATOM 0 H TYR A 47 4.861 -1.717 7.055 1.00 0.00 H new ATOM 0 HA TYR A 47 2.639 0.110 6.254 1.00 0.00 H new ATOM 0 HB2 TYR A 47 1.824 -1.768 8.253 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.346 -1.723 6.568 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.144 -2.680 4.858 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.016 -3.618 9.045 1.00 0.00 H new ATOM 0 HE1 TYR A 47 4.446 -4.748 4.431 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.321 -5.685 8.624 1.00 0.00 H new ATOM 0 HH TYR A 47 5.337 -6.976 7.111 1.00 0.00 H new ATOM 574 N ASN A 48 4.254 0.969 8.518 1.00 0.00 N ATOM 575 CA ASN A 48 4.419 1.680 9.805 1.00 0.00 C ATOM 576 C ASN A 48 3.932 3.121 9.657 1.00 0.00 C ATOM 577 O ASN A 48 3.376 3.702 10.570 1.00 0.00 O ATOM 578 CB ASN A 48 5.895 1.673 10.211 1.00 0.00 C ATOM 579 CG ASN A 48 6.104 0.683 11.359 1.00 0.00 C ATOM 580 OD1 ASN A 48 6.765 0.993 12.330 1.00 0.00 O ATOM 581 ND2 ASN A 48 5.564 -0.503 11.289 1.00 0.00 N ATOM 0 H ASN A 48 4.988 1.131 7.828 1.00 0.00 H new ATOM 0 HA ASN A 48 3.833 1.178 10.575 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.516 1.395 9.359 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.203 2.672 10.518 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.697 -1.170 12.050 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.009 -0.763 10.474 1.00 0.00 H new ATOM 588 N ILE A 49 4.129 3.701 8.507 1.00 0.00 N ATOM 589 CA ILE A 49 3.669 5.106 8.306 1.00 0.00 C ATOM 590 C ILE A 49 2.138 5.127 8.380 1.00 0.00 C ATOM 591 O ILE A 49 1.541 6.100 8.795 1.00 0.00 O ATOM 592 CB ILE A 49 4.184 5.682 6.956 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.050 5.819 5.932 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.272 4.783 6.361 1.00 0.00 C ATOM 595 CD1 ILE A 49 2.648 4.436 5.430 1.00 0.00 C ATOM 0 H ILE A 49 4.584 3.269 7.703 1.00 0.00 H new ATOM 0 HA ILE A 49 4.080 5.744 9.089 1.00 0.00 H new ATOM 0 HB ILE A 49 4.593 6.669 7.170 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.193 6.316 6.387 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.373 6.441 5.097 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.617 5.205 5.417 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.109 4.716 7.056 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.865 3.787 6.185 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.842 4.533 4.702 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.506 3.956 4.959 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.308 3.829 6.269 1.00 0.00 H new ATOM 607 N ARG A 50 1.500 4.055 7.996 1.00 0.00 N ATOM 608 CA ARG A 50 0.014 4.018 8.068 1.00 0.00 C ATOM 609 C ARG A 50 -0.402 4.290 9.512 1.00 0.00 C ATOM 610 O ARG A 50 -1.285 5.081 9.779 1.00 0.00 O ATOM 611 CB ARG A 50 -0.490 2.639 7.637 1.00 0.00 C ATOM 612 CG ARG A 50 -0.063 1.595 8.670 1.00 0.00 C ATOM 613 CD ARG A 50 -0.403 0.197 8.152 1.00 0.00 C ATOM 614 NE ARG A 50 -0.963 -0.621 9.264 1.00 0.00 N ATOM 615 CZ ARG A 50 -1.453 -1.806 9.021 1.00 0.00 C ATOM 616 NH1 ARG A 50 -1.241 -2.377 7.867 1.00 0.00 N ATOM 617 NH2 ARG A 50 -2.156 -2.419 9.933 1.00 0.00 N ATOM 0 H ARG A 50 1.942 3.208 7.638 1.00 0.00 H new ATOM 0 HA ARG A 50 -0.413 4.770 7.405 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -1.576 2.650 7.543 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.087 2.383 6.657 1.00 0.00 H new ATOM 0 HG2 ARG A 50 1.007 1.673 8.861 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.570 1.777 9.618 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.124 0.265 7.337 1.00 0.00 H new ATOM 0 HD3 ARG A 50 0.490 -0.280 7.749 1.00 0.00 H new ATOM 0 HE ARG A 50 -0.963 -0.255 10.216 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -0.692 -1.897 7.154 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -1.624 -3.303 7.678 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -2.322 -1.972 10.835 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -2.540 -3.345 9.744 1.00 0.00 H new ATOM 631 N SER A 51 0.247 3.651 10.448 1.00 0.00 N ATOM 632 CA SER A 51 -0.087 3.885 11.879 1.00 0.00 C ATOM 633 C SER A 51 0.292 5.322 12.229 1.00 0.00 C ATOM 634 O SER A 51 -0.280 5.937 13.107 1.00 0.00 O ATOM 635 CB SER A 51 0.708 2.914 12.752 1.00 0.00 C ATOM 636 OG SER A 51 0.129 2.865 14.049 1.00 0.00 O ATOM 0 H SER A 51 0.994 2.977 10.281 1.00 0.00 H new ATOM 0 HA SER A 51 -1.151 3.726 12.052 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.708 1.921 12.304 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.748 3.234 12.817 1.00 0.00 H new ATOM 0 HG SER A 51 0.636 2.242 14.610 1.00 0.00 H new ATOM 642 N HIS A 52 1.253 5.862 11.531 1.00 0.00 N ATOM 643 CA HIS A 52 1.680 7.264 11.789 1.00 0.00 C ATOM 644 C HIS A 52 0.520 8.200 11.407 1.00 0.00 C ATOM 645 O HIS A 52 0.304 9.233 12.018 1.00 0.00 O ATOM 646 CB HIS A 52 2.948 7.536 10.954 1.00 0.00 C ATOM 647 CG HIS A 52 2.994 8.950 10.435 1.00 0.00 C ATOM 648 ND1 HIS A 52 3.853 9.900 10.965 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.337 9.572 9.402 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.695 11.031 10.254 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.784 10.886 9.290 1.00 0.00 N ATOM 0 H HIS A 52 1.764 5.387 10.787 1.00 0.00 H new ATOM 0 HA HIS A 52 1.918 7.436 12.839 1.00 0.00 H new ATOM 0 HB2 HIS A 52 3.831 7.346 11.564 1.00 0.00 H new ATOM 0 HB3 HIS A 52 2.985 6.841 10.115 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.489 9.766 11.751 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.589 9.113 8.773 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.239 11.945 10.441 1.00 0.00 H new ATOM 659 N ILE A 53 -0.249 7.824 10.419 1.00 0.00 N ATOM 660 CA ILE A 53 -1.411 8.668 10.014 1.00 0.00 C ATOM 661 C ILE A 53 -2.470 8.623 11.120 1.00 0.00 C ATOM 662 O ILE A 53 -3.376 9.436 11.173 1.00 0.00 O ATOM 663 CB ILE A 53 -2.012 8.146 8.707 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.916 7.495 7.854 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.627 9.317 7.942 1.00 0.00 C ATOM 666 CD1 ILE A 53 -1.416 7.315 6.418 1.00 0.00 C ATOM 0 H ILE A 53 -0.123 6.970 9.876 1.00 0.00 H new ATOM 0 HA ILE A 53 -1.076 9.694 9.861 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.779 7.403 8.927 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -0.020 8.115 7.862 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.639 6.529 8.276 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -3.058 8.955 7.009 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -3.407 9.778 8.548 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.855 10.054 7.723 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.634 6.852 5.816 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -2.300 6.677 6.418 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.671 8.288 5.997 1.00 0.00 H new ATOM 678 N GLN A 54 -2.354 7.687 12.017 1.00 0.00 N ATOM 679 CA GLN A 54 -3.337 7.606 13.130 1.00 0.00 C ATOM 680 C GLN A 54 -3.073 8.771 14.078 1.00 0.00 C ATOM 681 O GLN A 54 -3.949 9.560 14.371 1.00 0.00 O ATOM 682 CB GLN A 54 -3.173 6.280 13.875 1.00 0.00 C ATOM 683 CG GLN A 54 -4.461 5.463 13.750 1.00 0.00 C ATOM 684 CD GLN A 54 -4.369 4.548 12.527 1.00 0.00 C ATOM 685 OE1 GLN A 54 -3.839 3.458 12.607 1.00 0.00 O ATOM 686 NE2 GLN A 54 -4.868 4.949 11.389 1.00 0.00 N ATOM 0 H GLN A 54 -1.623 6.976 12.028 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.354 7.658 12.741 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.333 5.720 13.463 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -2.948 6.466 14.925 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -4.616 4.869 14.651 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.319 6.129 13.655 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -5.313 5.864 11.322 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -4.813 4.347 10.567 1.00 0.00 H new ATOM 695 N THR A 55 -1.859 8.903 14.535 1.00 0.00 N ATOM 696 CA THR A 55 -1.530 10.040 15.434 1.00 0.00 C ATOM 697 C THR A 55 -1.844 11.329 14.679 1.00 0.00 C ATOM 698 O THR A 55 -2.121 12.359 15.259 1.00 0.00 O ATOM 699 CB THR A 55 -0.044 10.002 15.799 1.00 0.00 C ATOM 700 OG1 THR A 55 0.185 8.958 16.735 1.00 0.00 O ATOM 701 CG2 THR A 55 0.367 11.341 16.414 1.00 0.00 C ATOM 0 H THR A 55 -1.084 8.274 14.325 1.00 0.00 H new ATOM 0 HA THR A 55 -2.111 9.982 16.354 1.00 0.00 H new ATOM 0 HB THR A 55 0.547 9.821 14.901 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.136 8.931 16.969 1.00 0.00 H new ATOM 0 HG21 THR A 55 1.425 11.313 16.673 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.191 12.141 15.695 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.222 11.525 17.313 1.00 0.00 H new ATOM 709 N HIS A 56 -1.824 11.258 13.375 1.00 0.00 N ATOM 710 CA HIS A 56 -2.136 12.435 12.541 1.00 0.00 C ATOM 711 C HIS A 56 -3.524 12.951 12.906 1.00 0.00 C ATOM 712 O HIS A 56 -3.699 14.082 13.314 1.00 0.00 O ATOM 713 CB HIS A 56 -2.159 11.959 11.101 1.00 0.00 C ATOM 714 CG HIS A 56 -1.094 12.622 10.288 1.00 0.00 C ATOM 715 ND1 HIS A 56 -1.013 13.992 10.095 1.00 0.00 N ATOM 716 CD2 HIS A 56 -0.060 12.082 9.589 1.00 0.00 C ATOM 717 CE1 HIS A 56 0.053 14.218 9.298 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.666 13.078 8.964 1.00 0.00 N ATOM 0 H HIS A 56 -1.599 10.413 12.850 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.403 13.228 12.690 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -2.021 10.878 11.072 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -3.135 12.168 10.663 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.162 11.027 9.531 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.371 15.197 8.971 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.491 12.967 8.375 1.00 0.00 H new ATOM 726 N LEU A 57 -4.515 12.118 12.745 1.00 0.00 N ATOM 727 CA LEU A 57 -5.908 12.537 13.060 1.00 0.00 C ATOM 728 C LEU A 57 -6.368 11.870 14.358 1.00 0.00 C ATOM 729 O LEU A 57 -7.542 11.630 14.560 1.00 0.00 O ATOM 730 CB LEU A 57 -6.834 12.119 11.914 1.00 0.00 C ATOM 731 CG LEU A 57 -6.065 12.161 10.591 1.00 0.00 C ATOM 732 CD1 LEU A 57 -5.406 10.803 10.338 1.00 0.00 C ATOM 733 CD2 LEU A 57 -7.030 12.478 9.448 1.00 0.00 C ATOM 0 H LEU A 57 -4.418 11.160 12.407 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.942 13.620 13.182 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -7.218 11.114 12.091 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -7.695 12.786 11.867 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.298 12.933 10.644 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.859 10.834 9.396 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.716 10.576 11.151 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -6.173 10.030 10.287 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.482 12.508 8.506 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.798 11.707 9.396 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.499 13.446 9.625 1.00 0.00 H new