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 -160:sc= -0.871 USER MOD Set 1.2: A 39 CYS SG : rot 105:sc= -1.04 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -7.9! C(o=-17!,f=-16!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -6.9! C(o=-17!,f=-15!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -157:sc= -0.0555 (180deg=-0.491) USER MOD Single : A 27 MET CE :methyl -117:sc= -0.682 (180deg=-5.15!) USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= -0.342 (180deg=-0.438) USER MOD Single : A 31 THR OG1 : rot -148:sc= -2.4! USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.986 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.06 K(o=-0.06,f=-0.99) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -7.17! C(o=-7.2!,f=-4!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.607 7.917 6.197 1.00 0.00 N ATOM 93 CA ILE A 20 -5.248 7.317 6.170 1.00 0.00 C ATOM 94 C ILE A 20 -4.912 6.896 4.739 1.00 0.00 C ATOM 95 O ILE A 20 -3.935 7.332 4.163 1.00 0.00 O ATOM 96 CB ILE A 20 -5.237 6.090 7.092 1.00 0.00 C ATOM 97 CG1 ILE A 20 -5.151 6.519 8.567 1.00 0.00 C ATOM 98 CG2 ILE A 20 -4.030 5.214 6.764 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.865 7.854 8.787 1.00 0.00 C ATOM 0 HA ILE A 20 -4.507 8.040 6.512 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.161 5.534 6.934 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.599 5.753 9.200 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.106 6.607 8.865 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.024 4.343 7.420 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.089 4.886 5.726 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.114 5.786 6.912 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.791 8.137 9.837 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.398 8.622 8.170 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.915 7.755 8.511 1.00 0.00 H new ATOM 111 N ASP A 21 -5.719 6.052 4.166 1.00 0.00 N ATOM 112 CA ASP A 21 -5.459 5.595 2.773 1.00 0.00 C ATOM 113 C ASP A 21 -5.722 6.748 1.803 1.00 0.00 C ATOM 114 O ASP A 21 -5.382 6.684 0.639 1.00 0.00 O ATOM 115 CB ASP A 21 -6.387 4.424 2.440 1.00 0.00 C ATOM 116 CG ASP A 21 -5.608 3.111 2.535 1.00 0.00 C ATOM 117 OD1 ASP A 21 -4.518 3.130 3.085 1.00 0.00 O ATOM 118 OD2 ASP A 21 -6.113 2.109 2.057 1.00 0.00 O ATOM 0 H ASP A 21 -6.551 5.656 4.603 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.422 5.273 2.682 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.232 4.408 3.129 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.796 4.544 1.437 1.00 0.00 H new ATOM 123 N LYS A 22 -6.325 7.806 2.275 1.00 0.00 N ATOM 124 CA LYS A 22 -6.607 8.963 1.381 1.00 0.00 C ATOM 125 C LYS A 22 -5.476 9.987 1.503 1.00 0.00 C ATOM 126 O LYS A 22 -5.568 11.090 1.001 1.00 0.00 O ATOM 127 CB LYS A 22 -7.932 9.612 1.788 1.00 0.00 C ATOM 128 CG LYS A 22 -8.655 10.122 0.540 1.00 0.00 C ATOM 129 CD LYS A 22 -8.925 11.620 0.682 1.00 0.00 C ATOM 130 CE LYS A 22 -10.341 11.838 1.218 1.00 0.00 C ATOM 131 NZ LYS A 22 -11.223 12.310 0.114 1.00 0.00 N ATOM 0 H LYS A 22 -6.634 7.918 3.241 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.675 8.618 0.349 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.557 8.890 2.313 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.749 10.436 2.477 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.049 9.934 -0.346 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.593 9.584 0.405 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.197 12.069 1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.811 12.113 -0.283 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.730 10.910 1.637 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.327 12.570 2.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.186 12.458 0.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.855 13.205 -0.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.245 11.596 -0.642 1.00 0.00 H new ATOM 145 N TYR A 23 -4.409 9.631 2.166 1.00 0.00 N ATOM 146 CA TYR A 23 -3.274 10.584 2.318 1.00 0.00 C ATOM 147 C TYR A 23 -1.975 9.800 2.512 1.00 0.00 C ATOM 148 O TYR A 23 -1.120 10.179 3.287 1.00 0.00 O ATOM 149 CB TYR A 23 -3.520 11.479 3.535 1.00 0.00 C ATOM 150 CG TYR A 23 -4.268 12.718 3.103 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.736 13.544 2.107 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.493 13.039 3.699 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.428 14.693 1.707 1.00 0.00 C ATOM 154 CE2 TYR A 23 -6.186 14.187 3.298 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.654 15.014 2.302 1.00 0.00 C ATOM 156 OH TYR A 23 -6.336 16.147 1.908 1.00 0.00 O ATOM 0 H TYR A 23 -4.275 8.722 2.608 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.194 11.203 1.424 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.094 10.938 4.288 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.571 11.755 3.995 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.791 13.295 1.647 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.903 12.401 4.468 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.016 15.332 0.940 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -7.132 14.435 3.757 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.169 16.222 2.419 1.00 0.00 H new ATOM 166 N VAL A 24 -1.824 8.707 1.817 1.00 0.00 N ATOM 167 CA VAL A 24 -0.585 7.896 1.960 1.00 0.00 C ATOM 168 C VAL A 24 -0.027 7.565 0.572 1.00 0.00 C ATOM 169 O VAL A 24 -0.765 7.271 -0.348 1.00 0.00 O ATOM 170 CB VAL A 24 -0.918 6.605 2.713 1.00 0.00 C ATOM 171 CG1 VAL A 24 -1.590 5.605 1.768 1.00 0.00 C ATOM 172 CG2 VAL A 24 0.370 5.993 3.271 1.00 0.00 C ATOM 0 H VAL A 24 -2.508 8.340 1.155 1.00 0.00 H new ATOM 0 HA VAL A 24 0.165 8.458 2.517 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.600 6.836 3.532 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.823 4.690 2.312 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.510 6.038 1.375 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.916 5.375 0.943 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.134 5.074 3.807 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.052 5.769 2.450 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.843 6.700 3.953 1.00 0.00 H new ATOM 182 N LYS A 25 1.268 7.611 0.413 1.00 0.00 N ATOM 183 CA LYS A 25 1.863 7.297 -0.916 1.00 0.00 C ATOM 184 C LYS A 25 2.707 6.024 -0.810 1.00 0.00 C ATOM 185 O LYS A 25 3.505 5.870 0.093 1.00 0.00 O ATOM 186 CB LYS A 25 2.750 8.460 -1.365 1.00 0.00 C ATOM 187 CG LYS A 25 2.716 8.569 -2.891 1.00 0.00 C ATOM 188 CD LYS A 25 1.311 8.967 -3.346 1.00 0.00 C ATOM 189 CE LYS A 25 1.328 9.283 -4.843 1.00 0.00 C ATOM 190 NZ LYS A 25 2.104 10.535 -5.077 1.00 0.00 N ATOM 0 H LYS A 25 1.937 7.852 1.144 1.00 0.00 H new ATOM 0 HA LYS A 25 1.066 7.145 -1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.403 9.390 -0.916 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.773 8.304 -1.024 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.442 9.309 -3.229 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.998 7.617 -3.340 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.609 8.158 -3.142 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.968 9.836 -2.784 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.775 8.456 -5.395 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.309 9.399 -5.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.809 10.963 -5.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.926 11.204 -4.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.119 10.312 -5.116 1.00 0.00 H new ATOM 204 N GLU A 26 2.538 5.110 -1.728 1.00 0.00 N ATOM 205 CA GLU A 26 3.330 3.849 -1.681 1.00 0.00 C ATOM 206 C GLU A 26 4.051 3.652 -3.017 1.00 0.00 C ATOM 207 O GLU A 26 3.473 3.198 -3.983 1.00 0.00 O ATOM 208 CB GLU A 26 2.394 2.666 -1.428 1.00 0.00 C ATOM 209 CG GLU A 26 1.410 3.023 -0.311 1.00 0.00 C ATOM 210 CD GLU A 26 0.852 1.741 0.308 1.00 0.00 C ATOM 211 OE1 GLU A 26 0.998 0.697 -0.305 1.00 0.00 O ATOM 212 OE2 GLU A 26 0.285 1.825 1.386 1.00 0.00 O ATOM 0 H GLU A 26 1.885 5.183 -2.508 1.00 0.00 H new ATOM 0 HA GLU A 26 4.063 3.910 -0.876 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.851 2.417 -2.340 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.972 1.784 -1.150 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.910 3.620 0.452 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.597 3.631 -0.709 1.00 0.00 H new ATOM 219 N MET A 27 5.311 3.991 -3.078 1.00 0.00 N ATOM 220 CA MET A 27 6.064 3.824 -4.353 1.00 0.00 C ATOM 221 C MET A 27 6.600 2.389 -4.443 1.00 0.00 C ATOM 222 O MET A 27 7.073 1.844 -3.461 1.00 0.00 O ATOM 223 CB MET A 27 7.235 4.808 -4.388 1.00 0.00 C ATOM 224 CG MET A 27 6.720 6.224 -4.123 1.00 0.00 C ATOM 225 SD MET A 27 6.127 6.950 -5.671 1.00 0.00 S ATOM 226 CE MET A 27 4.377 6.549 -5.452 1.00 0.00 C ATOM 0 H MET A 27 5.850 4.375 -2.302 1.00 0.00 H new ATOM 0 HA MET A 27 5.401 4.020 -5.196 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.977 4.533 -3.638 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.731 4.765 -5.358 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.915 6.198 -3.389 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.515 6.839 -3.702 1.00 0.00 H new ATOM 0 HE1 MET A 27 4.058 5.870 -6.242 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.232 6.072 -4.483 1.00 0.00 H new ATOM 0 HE3 MET A 27 3.786 7.463 -5.499 1.00 0.00 H new ATOM 236 N PRO A 28 6.515 1.821 -5.624 1.00 0.00 N ATOM 237 CA PRO A 28 6.982 0.447 -5.875 1.00 0.00 C ATOM 238 C PRO A 28 8.507 0.405 -5.879 1.00 0.00 C ATOM 239 O PRO A 28 9.112 -0.647 -5.837 1.00 0.00 O ATOM 240 CB PRO A 28 6.401 0.107 -7.250 1.00 0.00 C ATOM 241 CG PRO A 28 6.108 1.457 -7.942 1.00 0.00 C ATOM 242 CD PRO A 28 5.968 2.500 -6.817 1.00 0.00 C ATOM 0 HA PRO A 28 6.666 -0.266 -5.113 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.106 -0.485 -7.834 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.491 -0.485 -7.152 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.914 1.727 -8.624 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.195 1.400 -8.535 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.522 3.410 -7.046 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.927 2.789 -6.669 1.00 0.00 H new ATOM 250 N ASP A 29 9.135 1.548 -5.903 1.00 0.00 N ATOM 251 CA ASP A 29 10.618 1.579 -5.881 1.00 0.00 C ATOM 252 C ASP A 29 11.085 1.531 -4.423 1.00 0.00 C ATOM 253 O ASP A 29 12.237 1.766 -4.128 1.00 0.00 O ATOM 254 CB ASP A 29 11.117 2.864 -6.545 1.00 0.00 C ATOM 255 CG ASP A 29 10.849 4.057 -5.624 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.774 4.623 -5.720 1.00 0.00 O ATOM 257 OD2 ASP A 29 11.725 4.382 -4.839 1.00 0.00 O ATOM 0 H ASP A 29 8.682 2.461 -5.937 1.00 0.00 H new ATOM 0 HA ASP A 29 11.018 0.724 -6.427 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.184 2.786 -6.754 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.614 3.010 -7.501 1.00 0.00 H new ATOM 262 N LYS A 30 10.180 1.236 -3.516 1.00 0.00 N ATOM 263 CA LYS A 30 10.521 1.167 -2.071 1.00 0.00 C ATOM 264 C LYS A 30 10.500 2.575 -1.484 1.00 0.00 C ATOM 265 O LYS A 30 11.502 3.084 -1.023 1.00 0.00 O ATOM 266 CB LYS A 30 11.902 0.548 -1.893 1.00 0.00 C ATOM 267 CG LYS A 30 11.997 -0.739 -2.716 1.00 0.00 C ATOM 268 CD LYS A 30 13.245 -1.521 -2.303 1.00 0.00 C ATOM 269 CE LYS A 30 12.919 -2.406 -1.100 1.00 0.00 C ATOM 270 NZ LYS A 30 12.307 -3.681 -1.572 1.00 0.00 N ATOM 0 H LYS A 30 9.202 1.038 -3.729 1.00 0.00 H new ATOM 0 HA LYS A 30 9.790 0.546 -1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.671 1.252 -2.210 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.082 0.332 -0.840 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.106 -1.348 -2.562 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.040 -0.501 -3.779 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.595 -2.134 -3.134 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.052 -0.832 -2.053 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.826 -2.614 -0.532 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.234 -1.888 -0.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.917 -4.200 -0.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.545 -3.471 -2.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.032 -4.262 -2.038 1.00 0.00 H new ATOM 284 N THR A 31 9.362 3.214 -1.504 1.00 0.00 N ATOM 285 CA THR A 31 9.278 4.592 -0.953 1.00 0.00 C ATOM 286 C THR A 31 7.902 4.821 -0.324 1.00 0.00 C ATOM 287 O THR A 31 7.023 3.986 -0.401 1.00 0.00 O ATOM 288 CB THR A 31 9.494 5.597 -2.082 1.00 0.00 C ATOM 289 OG1 THR A 31 10.275 4.996 -3.106 1.00 0.00 O ATOM 290 CG2 THR A 31 10.216 6.833 -1.543 1.00 0.00 C ATOM 0 H THR A 31 8.490 2.840 -1.878 1.00 0.00 H new ATOM 0 HA THR A 31 10.044 4.722 -0.189 1.00 0.00 H new ATOM 0 HB THR A 31 8.528 5.897 -2.489 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.831 5.679 -3.536 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.368 7.547 -2.352 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.613 7.294 -0.760 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.182 6.540 -1.132 1.00 0.00 H new ATOM 298 N PHE A 32 7.712 5.956 0.292 1.00 0.00 N ATOM 299 CA PHE A 32 6.399 6.260 0.928 1.00 0.00 C ATOM 300 C PHE A 32 6.273 7.775 1.103 1.00 0.00 C ATOM 301 O PHE A 32 7.247 8.458 1.356 1.00 0.00 O ATOM 302 CB PHE A 32 6.321 5.577 2.296 1.00 0.00 C ATOM 303 CG PHE A 32 5.503 4.313 2.180 1.00 0.00 C ATOM 304 CD1 PHE A 32 6.124 3.106 1.841 1.00 0.00 C ATOM 305 CD2 PHE A 32 4.123 4.348 2.414 1.00 0.00 C ATOM 306 CE1 PHE A 32 5.365 1.933 1.733 1.00 0.00 C ATOM 307 CE2 PHE A 32 3.364 3.177 2.306 1.00 0.00 C ATOM 308 CZ PHE A 32 3.985 1.970 1.966 1.00 0.00 C ATOM 0 H PHE A 32 8.414 6.690 0.382 1.00 0.00 H new ATOM 0 HA PHE A 32 5.589 5.892 0.298 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.323 5.343 2.656 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.870 6.250 3.025 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.189 3.078 1.662 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.644 5.279 2.678 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.844 1.001 1.470 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.299 3.205 2.485 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.399 1.066 1.883 1.00 0.00 H new ATOM 318 N GLU A 33 5.093 8.311 0.961 1.00 0.00 N ATOM 319 CA GLU A 33 4.932 9.784 1.111 1.00 0.00 C ATOM 320 C GLU A 33 3.566 10.108 1.719 1.00 0.00 C ATOM 321 O GLU A 33 2.549 10.054 1.057 1.00 0.00 O ATOM 322 CB GLU A 33 5.042 10.446 -0.263 1.00 0.00 C ATOM 323 CG GLU A 33 5.814 11.760 -0.138 1.00 0.00 C ATOM 324 CD GLU A 33 5.023 12.883 -0.809 1.00 0.00 C ATOM 325 OE1 GLU A 33 4.208 13.492 -0.136 1.00 0.00 O ATOM 326 OE2 GLU A 33 5.245 13.117 -1.986 1.00 0.00 O ATOM 0 H GLU A 33 4.238 7.797 0.749 1.00 0.00 H new ATOM 0 HA GLU A 33 5.713 10.161 1.771 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.550 9.779 -0.960 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.048 10.634 -0.668 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.982 11.997 0.913 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.795 11.663 -0.604 1.00 0.00 H new ATOM 333 N CYS A 34 3.537 10.463 2.975 1.00 0.00 N ATOM 334 CA CYS A 34 2.244 10.814 3.627 1.00 0.00 C ATOM 335 C CYS A 34 1.694 12.079 2.961 1.00 0.00 C ATOM 336 O CYS A 34 2.207 13.164 3.148 1.00 0.00 O ATOM 337 CB CYS A 34 2.496 11.070 5.114 1.00 0.00 C ATOM 338 SG CYS A 34 0.930 11.199 6.012 1.00 0.00 S ATOM 0 H CYS A 34 4.356 10.525 3.579 1.00 0.00 H new ATOM 0 HA CYS A 34 1.523 10.003 3.520 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.095 10.261 5.531 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.070 11.988 5.238 1.00 0.00 H new ATOM 0 HG CYS A 34 1.127 11.809 7.143 1.00 0.00 H new ATOM 343 N LEU A 35 0.669 11.944 2.164 1.00 0.00 N ATOM 344 CA LEU A 35 0.101 13.132 1.459 1.00 0.00 C ATOM 345 C LEU A 35 -0.702 14.010 2.424 1.00 0.00 C ATOM 346 O LEU A 35 -1.339 14.960 2.013 1.00 0.00 O ATOM 347 CB LEU A 35 -0.816 12.659 0.329 1.00 0.00 C ATOM 348 CG LEU A 35 0.012 11.943 -0.739 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.327 10.452 -0.732 1.00 0.00 C ATOM 350 CD2 LEU A 35 -0.312 12.534 -2.113 1.00 0.00 C ATOM 0 H LEU A 35 0.198 11.060 1.969 1.00 0.00 H new ATOM 0 HA LEU A 35 0.925 13.721 1.056 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.579 11.987 0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.337 13.510 -0.110 1.00 0.00 H new ATOM 0 HG LEU A 35 1.073 12.074 -0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.263 9.941 -1.493 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.098 10.031 0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.388 10.319 -0.945 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.277 12.025 -2.876 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.373 12.401 -2.325 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.071 13.597 -2.118 1.00 0.00 H new ATOM 362 N PHE A 36 -0.689 13.717 3.696 1.00 0.00 N ATOM 363 CA PHE A 36 -1.465 14.564 4.644 1.00 0.00 C ATOM 364 C PHE A 36 -0.934 16.000 4.591 1.00 0.00 C ATOM 365 O PHE A 36 0.259 16.212 4.512 1.00 0.00 O ATOM 366 CB PHE A 36 -1.306 14.020 6.061 1.00 0.00 C ATOM 367 CG PHE A 36 -2.149 14.835 7.010 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.679 16.061 7.495 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.398 14.357 7.414 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.461 16.808 8.383 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.180 15.102 8.303 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.712 16.328 8.789 1.00 0.00 C ATOM 0 H PHE A 36 -0.181 12.938 4.115 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.519 14.551 4.365 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.608 12.973 6.096 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.259 14.060 6.362 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.713 16.430 7.184 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.760 13.411 7.039 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.099 17.755 8.755 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.145 14.731 8.614 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.315 16.903 9.476 1.00 0.00 H new ATOM 382 N PRO A 37 -1.837 16.948 4.645 1.00 0.00 N ATOM 383 CA PRO A 37 -1.476 18.374 4.609 1.00 0.00 C ATOM 384 C PRO A 37 -0.883 18.793 5.951 1.00 0.00 C ATOM 385 O PRO A 37 -1.537 18.753 6.975 1.00 0.00 O ATOM 386 CB PRO A 37 -2.808 19.080 4.331 1.00 0.00 C ATOM 387 CG PRO A 37 -3.918 18.097 4.770 1.00 0.00 C ATOM 388 CD PRO A 37 -3.288 16.692 4.756 1.00 0.00 C ATOM 0 HA PRO A 37 -0.723 18.617 3.859 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.875 20.016 4.886 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.904 19.328 3.274 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.286 18.347 5.765 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.770 18.147 4.093 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.527 16.139 5.665 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.653 16.100 3.917 1.00 0.00 H new ATOM 396 N GLY A 38 0.361 19.173 5.952 1.00 0.00 N ATOM 397 CA GLY A 38 1.020 19.573 7.223 1.00 0.00 C ATOM 398 C GLY A 38 2.059 18.512 7.579 1.00 0.00 C ATOM 399 O GLY A 38 3.000 18.765 8.304 1.00 0.00 O ATOM 0 H GLY A 38 0.953 19.224 5.123 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.495 20.548 7.114 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.283 19.665 8.020 1.00 0.00 H new ATOM 403 N CYS A 39 1.895 17.320 7.065 1.00 0.00 N ATOM 404 CA CYS A 39 2.874 16.238 7.365 1.00 0.00 C ATOM 405 C CYS A 39 4.248 16.620 6.811 1.00 0.00 C ATOM 406 O CYS A 39 4.376 17.520 6.006 1.00 0.00 O ATOM 407 CB CYS A 39 2.410 14.940 6.704 1.00 0.00 C ATOM 408 SG CYS A 39 3.354 13.548 7.372 1.00 0.00 S ATOM 0 H CYS A 39 1.126 17.052 6.451 1.00 0.00 H new ATOM 0 HA CYS A 39 2.942 16.100 8.444 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.345 14.790 6.882 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.547 15.001 5.624 1.00 0.00 H new ATOM 0 HG CYS A 39 2.608 12.873 8.195 1.00 0.00 H new ATOM 413 N THR A 40 5.276 15.938 7.235 1.00 0.00 N ATOM 414 CA THR A 40 6.641 16.255 6.732 1.00 0.00 C ATOM 415 C THR A 40 7.561 15.057 6.977 1.00 0.00 C ATOM 416 O THR A 40 8.738 15.207 7.235 1.00 0.00 O ATOM 417 CB THR A 40 7.185 17.479 7.474 1.00 0.00 C ATOM 418 OG1 THR A 40 6.101 18.303 7.878 1.00 0.00 O ATOM 419 CG2 THR A 40 8.113 18.268 6.549 1.00 0.00 C ATOM 0 H THR A 40 5.229 15.174 7.909 1.00 0.00 H new ATOM 0 HA THR A 40 6.598 16.469 5.664 1.00 0.00 H new ATOM 0 HB THR A 40 7.743 17.155 8.352 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.446 19.087 8.354 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.500 19.139 7.078 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.943 17.633 6.239 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.558 18.595 5.669 1.00 0.00 H new ATOM 427 N LYS A 41 7.030 13.864 6.903 1.00 0.00 N ATOM 428 CA LYS A 41 7.876 12.659 7.136 1.00 0.00 C ATOM 429 C LYS A 41 7.574 11.600 6.073 1.00 0.00 C ATOM 430 O LYS A 41 6.482 11.071 6.001 1.00 0.00 O ATOM 431 CB LYS A 41 7.574 12.086 8.522 1.00 0.00 C ATOM 432 CG LYS A 41 8.872 11.968 9.322 1.00 0.00 C ATOM 433 CD LYS A 41 8.959 10.578 9.955 1.00 0.00 C ATOM 434 CE LYS A 41 7.713 10.328 10.808 1.00 0.00 C ATOM 435 NZ LYS A 41 8.085 9.522 12.006 1.00 0.00 N ATOM 0 H LYS A 41 6.050 13.674 6.692 1.00 0.00 H new ATOM 0 HA LYS A 41 8.927 12.941 7.076 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.869 12.730 9.047 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.103 11.108 8.427 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.729 12.136 8.670 1.00 0.00 H new ATOM 0 HG3 LYS A 41 8.905 12.734 10.096 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.040 9.817 9.179 1.00 0.00 H new ATOM 0 HD3 LYS A 41 9.855 10.502 10.570 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.274 11.277 11.117 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.958 9.803 10.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.239 9.352 12.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.485 8.612 11.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.791 10.040 12.567 1.00 0.00 H new ATOM 449 N THR A 42 8.537 11.281 5.251 1.00 0.00 N ATOM 450 CA THR A 42 8.313 10.250 4.197 1.00 0.00 C ATOM 451 C THR A 42 9.066 8.975 4.580 1.00 0.00 C ATOM 452 O THR A 42 10.023 9.013 5.327 1.00 0.00 O ATOM 453 CB THR A 42 8.832 10.764 2.852 1.00 0.00 C ATOM 454 OG1 THR A 42 10.199 10.406 2.707 1.00 0.00 O ATOM 455 CG2 THR A 42 8.690 12.285 2.791 1.00 0.00 C ATOM 0 H THR A 42 9.471 11.691 5.264 1.00 0.00 H new ATOM 0 HA THR A 42 7.247 10.040 4.112 1.00 0.00 H new ATOM 0 HB THR A 42 8.251 10.318 2.045 1.00 0.00 H new ATOM 0 HG1 THR A 42 10.533 10.733 1.846 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.061 12.647 1.832 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.640 12.557 2.900 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.268 12.737 3.597 1.00 0.00 H new ATOM 463 N PHE A 43 8.643 7.846 4.084 1.00 0.00 N ATOM 464 CA PHE A 43 9.342 6.578 4.437 1.00 0.00 C ATOM 465 C PHE A 43 9.605 5.760 3.173 1.00 0.00 C ATOM 466 O PHE A 43 9.607 6.278 2.074 1.00 0.00 O ATOM 467 CB PHE A 43 8.466 5.769 5.396 1.00 0.00 C ATOM 468 CG PHE A 43 7.688 6.711 6.285 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.613 7.441 5.763 1.00 0.00 C ATOM 470 CD2 PHE A 43 8.047 6.859 7.630 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.896 8.318 6.585 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.329 7.737 8.453 1.00 0.00 C ATOM 473 CZ PHE A 43 6.254 8.466 7.930 1.00 0.00 C ATOM 0 H PHE A 43 7.848 7.746 3.453 1.00 0.00 H new ATOM 0 HA PHE A 43 10.293 6.811 4.915 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.781 5.135 4.833 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.086 5.109 6.002 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.337 7.327 4.725 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.877 6.297 8.033 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.067 8.880 6.182 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.605 7.851 9.491 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.701 9.143 8.565 1.00 0.00 H new ATOM 483 N LYS A 44 9.828 4.483 3.323 1.00 0.00 N ATOM 484 CA LYS A 44 10.095 3.625 2.135 1.00 0.00 C ATOM 485 C LYS A 44 9.929 2.155 2.526 1.00 0.00 C ATOM 486 O LYS A 44 10.531 1.685 3.472 1.00 0.00 O ATOM 487 CB LYS A 44 11.524 3.864 1.645 1.00 0.00 C ATOM 488 CG LYS A 44 12.452 4.048 2.848 1.00 0.00 C ATOM 489 CD LYS A 44 13.828 4.512 2.367 1.00 0.00 C ATOM 490 CE LYS A 44 14.832 4.405 3.517 1.00 0.00 C ATOM 491 NZ LYS A 44 16.170 4.869 3.053 1.00 0.00 N ATOM 0 H LYS A 44 9.837 3.996 4.219 1.00 0.00 H new ATOM 0 HA LYS A 44 9.393 3.873 1.339 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.858 3.021 1.040 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.558 4.747 1.007 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.030 4.780 3.537 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.544 3.110 3.396 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.156 3.902 1.526 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.773 5.541 2.012 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.499 5.008 4.362 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.893 3.374 3.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 16.853 4.796 3.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 16.487 4.276 2.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 16.105 5.859 2.741 1.00 0.00 H new ATOM 505 N ARG A 45 9.117 1.426 1.812 1.00 0.00 N ATOM 506 CA ARG A 45 8.917 -0.010 2.151 1.00 0.00 C ATOM 507 C ARG A 45 8.723 -0.151 3.660 1.00 0.00 C ATOM 508 O ARG A 45 9.650 -0.437 4.391 1.00 0.00 O ATOM 509 CB ARG A 45 10.147 -0.814 1.718 1.00 0.00 C ATOM 510 CG ARG A 45 9.878 -2.306 1.919 1.00 0.00 C ATOM 511 CD ARG A 45 9.728 -2.984 0.556 1.00 0.00 C ATOM 512 NE ARG A 45 8.402 -2.638 -0.028 1.00 0.00 N ATOM 513 CZ ARG A 45 8.001 -3.216 -1.127 1.00 0.00 C ATOM 514 NH1 ARG A 45 8.771 -3.217 -2.181 1.00 0.00 N ATOM 515 NH2 ARG A 45 6.832 -3.792 -1.172 1.00 0.00 N ATOM 0 H ARG A 45 8.584 1.762 1.010 1.00 0.00 H new ATOM 0 HA ARG A 45 8.036 -0.388 1.632 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.376 -0.613 0.672 1.00 0.00 H new ATOM 0 HB3 ARG A 45 11.017 -0.509 2.299 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.696 -2.762 2.476 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.973 -2.447 2.509 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.527 -2.662 -0.112 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.819 -4.065 0.664 1.00 0.00 H new ATOM 0 HE ARG A 45 7.807 -1.949 0.432 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.685 -2.766 -2.145 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.458 -3.669 -3.041 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.231 -3.791 -0.348 1.00 0.00 H new ATOM 0 HH22 ARG A 45 6.519 -4.244 -2.031 1.00 0.00 H new ATOM 529 N ARG A 46 7.524 0.049 4.136 1.00 0.00 N ATOM 530 CA ARG A 46 7.273 -0.072 5.600 1.00 0.00 C ATOM 531 C ARG A 46 5.779 0.103 5.879 1.00 0.00 C ATOM 532 O ARG A 46 5.131 0.971 5.329 1.00 0.00 O ATOM 533 CB ARG A 46 8.061 1.011 6.340 1.00 0.00 C ATOM 534 CG ARG A 46 9.034 0.357 7.322 1.00 0.00 C ATOM 535 CD ARG A 46 10.469 0.724 6.940 1.00 0.00 C ATOM 536 NE ARG A 46 11.334 -0.486 7.029 1.00 0.00 N ATOM 537 CZ ARG A 46 12.369 -0.491 7.823 1.00 0.00 C ATOM 538 NH1 ARG A 46 12.203 -0.380 9.113 1.00 0.00 N ATOM 539 NH2 ARG A 46 13.571 -0.608 7.327 1.00 0.00 N ATOM 0 H ARG A 46 6.708 0.291 3.574 1.00 0.00 H new ATOM 0 HA ARG A 46 7.592 -1.056 5.945 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.608 1.628 5.627 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.378 1.671 6.875 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.820 0.690 8.338 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.908 -0.726 7.308 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.495 1.128 5.928 1.00 0.00 H new ATOM 0 HD3 ARG A 46 10.845 1.502 7.604 1.00 0.00 H new ATOM 0 HE ARG A 46 11.117 -1.310 6.469 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.264 -0.289 9.500 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.012 -0.384 9.734 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.700 -0.695 6.319 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.381 -0.612 7.947 1.00 0.00 H new ATOM 553 N TYR A 47 5.226 -0.715 6.733 1.00 0.00 N ATOM 554 CA TYR A 47 3.775 -0.594 7.049 1.00 0.00 C ATOM 555 C TYR A 47 3.632 0.051 8.420 1.00 0.00 C ATOM 556 O TYR A 47 2.635 -0.112 9.094 1.00 0.00 O ATOM 557 CB TYR A 47 3.111 -1.977 7.102 1.00 0.00 C ATOM 558 CG TYR A 47 4.138 -3.059 6.884 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.721 -3.224 5.627 1.00 0.00 C ATOM 560 CD2 TYR A 47 4.504 -3.894 7.946 1.00 0.00 C ATOM 561 CE1 TYR A 47 5.675 -4.228 5.425 1.00 0.00 C ATOM 562 CE2 TYR A 47 5.459 -4.898 7.747 1.00 0.00 C ATOM 563 CZ TYR A 47 6.044 -5.066 6.486 1.00 0.00 C ATOM 564 OH TYR A 47 6.985 -6.056 6.288 1.00 0.00 O ATOM 0 H TYR A 47 5.717 -1.462 7.225 1.00 0.00 H new ATOM 0 HA TYR A 47 3.296 0.004 6.274 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.624 -2.117 8.067 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.334 -2.045 6.340 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.436 -2.577 4.810 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.050 -3.764 8.917 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.126 -4.357 4.452 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.744 -5.542 8.565 1.00 0.00 H new ATOM 0 HH TYR A 47 7.126 -6.545 7.125 1.00 0.00 H new ATOM 574 N ASN A 48 4.625 0.774 8.848 1.00 0.00 N ATOM 575 CA ASN A 48 4.538 1.412 10.180 1.00 0.00 C ATOM 576 C ASN A 48 4.165 2.880 9.997 1.00 0.00 C ATOM 577 O ASN A 48 3.618 3.516 10.880 1.00 0.00 O ATOM 578 CB ASN A 48 5.888 1.305 10.893 1.00 0.00 C ATOM 579 CG ASN A 48 6.129 -0.146 11.314 1.00 0.00 C ATOM 580 OD1 ASN A 48 5.217 -0.828 11.738 1.00 0.00 O ATOM 581 ND2 ASN A 48 7.329 -0.651 11.215 1.00 0.00 N ATOM 0 H ASN A 48 5.488 0.948 8.333 1.00 0.00 H new ATOM 0 HA ASN A 48 3.781 0.911 10.783 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.688 1.641 10.233 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.902 1.956 11.767 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.500 -1.617 11.493 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.095 -0.079 10.859 1.00 0.00 H new ATOM 588 N ILE A 49 4.444 3.418 8.844 1.00 0.00 N ATOM 589 CA ILE A 49 4.095 4.844 8.594 1.00 0.00 C ATOM 590 C ILE A 49 2.572 4.948 8.484 1.00 0.00 C ATOM 591 O ILE A 49 1.984 5.966 8.792 1.00 0.00 O ATOM 592 CB ILE A 49 4.796 5.379 7.314 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.779 5.686 6.206 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.812 4.364 6.784 1.00 0.00 C ATOM 595 CD1 ILE A 49 3.110 4.395 5.740 1.00 0.00 C ATOM 0 H ILE A 49 4.896 2.936 8.067 1.00 0.00 H new ATOM 0 HA ILE A 49 4.447 5.463 9.420 1.00 0.00 H new ATOM 0 HB ILE A 49 5.309 6.299 7.593 1.00 0.00 H new ATOM 0 HG12 ILE A 49 3.026 6.383 6.575 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.278 6.170 5.367 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.289 4.761 5.888 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.569 4.175 7.545 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.302 3.432 6.541 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.390 4.622 4.954 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.867 3.712 5.353 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.595 3.928 6.580 1.00 0.00 H new ATOM 607 N ARG A 50 1.926 3.890 8.066 1.00 0.00 N ATOM 608 CA ARG A 50 0.444 3.929 7.960 1.00 0.00 C ATOM 609 C ARG A 50 -0.122 4.285 9.331 1.00 0.00 C ATOM 610 O ARG A 50 -0.942 5.171 9.466 1.00 0.00 O ATOM 611 CB ARG A 50 -0.079 2.558 7.523 1.00 0.00 C ATOM 612 CG ARG A 50 -0.783 2.690 6.172 1.00 0.00 C ATOM 613 CD ARG A 50 -1.533 1.395 5.856 1.00 0.00 C ATOM 614 NE ARG A 50 -2.325 1.573 4.607 1.00 0.00 N ATOM 615 CZ ARG A 50 -3.408 0.870 4.414 1.00 0.00 C ATOM 616 NH1 ARG A 50 -4.490 1.139 5.093 1.00 0.00 N ATOM 617 NH2 ARG A 50 -3.408 -0.103 3.543 1.00 0.00 N ATOM 0 H ARG A 50 2.361 3.008 7.796 1.00 0.00 H new ATOM 0 HA ARG A 50 0.138 4.671 7.222 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.745 1.849 7.448 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.770 2.166 8.269 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -1.478 3.529 6.193 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.054 2.900 5.390 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -0.827 0.573 5.738 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -2.192 1.133 6.683 1.00 0.00 H new ATOM 0 HE ARG A 50 -2.021 2.245 3.902 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -4.489 1.898 5.774 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -5.336 0.590 4.942 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -2.562 -0.314 3.014 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -4.254 -0.652 3.392 1.00 0.00 H new ATOM 631 N SER A 51 0.329 3.614 10.355 1.00 0.00 N ATOM 632 CA SER A 51 -0.164 3.931 11.720 1.00 0.00 C ATOM 633 C SER A 51 0.239 5.367 12.052 1.00 0.00 C ATOM 634 O SER A 51 -0.484 6.092 12.703 1.00 0.00 O ATOM 635 CB SER A 51 0.465 2.972 12.732 1.00 0.00 C ATOM 636 OG SER A 51 -0.377 2.872 13.873 1.00 0.00 O ATOM 0 H SER A 51 1.016 2.862 10.303 1.00 0.00 H new ATOM 0 HA SER A 51 -1.248 3.824 11.763 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.604 1.989 12.281 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.452 3.330 13.025 1.00 0.00 H new ATOM 0 HG SER A 51 0.023 2.257 14.522 1.00 0.00 H new ATOM 642 N HIS A 52 1.388 5.782 11.592 1.00 0.00 N ATOM 643 CA HIS A 52 1.841 7.177 11.863 1.00 0.00 C ATOM 644 C HIS A 52 0.739 8.139 11.427 1.00 0.00 C ATOM 645 O HIS A 52 0.458 9.120 12.085 1.00 0.00 O ATOM 646 CB HIS A 52 3.157 7.443 11.086 1.00 0.00 C ATOM 647 CG HIS A 52 3.144 8.806 10.424 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.052 9.800 10.754 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.313 9.361 9.478 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.741 10.892 10.027 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.685 10.677 9.235 1.00 0.00 N ATOM 0 H HIS A 52 2.033 5.216 11.040 1.00 0.00 H new ATOM 0 HA HIS A 52 2.036 7.324 12.925 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.004 7.377 11.769 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.297 6.671 10.329 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.816 9.720 11.425 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.493 8.849 8.996 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.279 11.827 10.078 1.00 0.00 H new ATOM 659 N ILE A 53 0.113 7.864 10.324 1.00 0.00 N ATOM 660 CA ILE A 53 -0.967 8.759 9.855 1.00 0.00 C ATOM 661 C ILE A 53 -2.152 8.616 10.802 1.00 0.00 C ATOM 662 O ILE A 53 -2.621 9.571 11.381 1.00 0.00 O ATOM 663 CB ILE A 53 -1.393 8.350 8.437 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.158 8.134 7.557 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.252 9.450 7.822 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.598 7.721 6.151 1.00 0.00 C ATOM 0 H ILE A 53 0.303 7.058 9.728 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.619 9.792 9.838 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.963 7.423 8.497 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.433 9.049 7.510 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.480 7.364 7.991 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.553 9.157 6.816 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -3.140 9.604 8.436 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.678 10.376 7.774 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.281 7.567 5.525 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.170 6.795 6.206 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.219 8.506 5.719 1.00 0.00 H new ATOM 678 N GLN A 54 -2.630 7.420 10.964 1.00 0.00 N ATOM 679 CA GLN A 54 -3.790 7.183 11.864 1.00 0.00 C ATOM 680 C GLN A 54 -3.619 7.940 13.176 1.00 0.00 C ATOM 681 O GLN A 54 -4.587 8.352 13.784 1.00 0.00 O ATOM 682 CB GLN A 54 -3.913 5.687 12.156 1.00 0.00 C ATOM 683 CG GLN A 54 -5.318 5.204 11.791 1.00 0.00 C ATOM 684 CD GLN A 54 -5.219 4.088 10.750 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.976 3.139 10.786 1.00 0.00 O ATOM 686 NE2 GLN A 54 -4.311 4.163 9.816 1.00 0.00 N ATOM 0 H GLN A 54 -2.264 6.585 10.507 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.692 7.541 11.368 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.168 5.133 11.585 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.714 5.495 13.210 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.832 4.841 12.681 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.908 6.032 11.397 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.675 4.960 9.786 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -4.237 3.425 9.116 1.00 0.00 H new ATOM 695 N THR A 55 -2.417 8.128 13.639 1.00 0.00 N ATOM 696 CA THR A 55 -2.267 8.857 14.925 1.00 0.00 C ATOM 697 C THR A 55 -2.298 10.360 14.672 1.00 0.00 C ATOM 698 O THR A 55 -2.806 11.119 15.474 1.00 0.00 O ATOM 699 CB THR A 55 -0.957 8.458 15.614 1.00 0.00 C ATOM 700 OG1 THR A 55 -0.893 9.074 16.893 1.00 0.00 O ATOM 701 CG2 THR A 55 0.237 8.907 14.771 1.00 0.00 C ATOM 0 H THR A 55 -1.552 7.817 13.196 1.00 0.00 H new ATOM 0 HA THR A 55 -3.095 8.592 15.582 1.00 0.00 H new ATOM 0 HB THR A 55 -0.926 7.374 15.725 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.057 8.820 17.337 1.00 0.00 H new ATOM 0 HG21 THR A 55 1.163 8.619 15.269 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.189 8.433 13.791 1.00 0.00 H new ATOM 0 HG23 THR A 55 0.211 9.990 14.651 1.00 0.00 H new ATOM 709 N HIS A 56 -1.770 10.803 13.571 1.00 0.00 N ATOM 710 CA HIS A 56 -1.789 12.251 13.291 1.00 0.00 C ATOM 711 C HIS A 56 -2.851 12.546 12.233 1.00 0.00 C ATOM 712 O HIS A 56 -2.877 13.596 11.624 1.00 0.00 O ATOM 713 CB HIS A 56 -0.378 12.691 12.891 1.00 0.00 C ATOM 714 CG HIS A 56 -0.196 12.907 11.413 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.649 14.040 10.754 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.552 12.222 10.500 1.00 0.00 C ATOM 717 CE1 HIS A 56 -0.141 14.007 9.504 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.603 12.916 9.300 1.00 0.00 N ATOM 0 H HIS A 56 -1.328 10.224 12.857 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.065 12.830 14.173 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -0.136 13.616 13.415 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.335 11.938 13.227 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.254 14.764 11.142 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.036 11.274 10.685 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.315 14.770 8.759 1.00 0.00 H new ATOM 726 N LEU A 57 -3.767 11.626 12.057 1.00 0.00 N ATOM 727 CA LEU A 57 -4.878 11.836 11.092 1.00 0.00 C ATOM 728 C LEU A 57 -6.204 11.447 11.760 1.00 0.00 C ATOM 729 O LEU A 57 -7.266 11.794 11.285 1.00 0.00 O ATOM 730 CB LEU A 57 -4.676 10.985 9.835 1.00 0.00 C ATOM 731 CG LEU A 57 -4.118 11.860 8.715 1.00 0.00 C ATOM 732 CD1 LEU A 57 -2.607 12.020 8.895 1.00 0.00 C ATOM 733 CD2 LEU A 57 -4.405 11.204 7.363 1.00 0.00 C ATOM 0 H LEU A 57 -3.788 10.732 12.548 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.895 12.886 10.801 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.991 10.163 10.045 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.623 10.541 9.527 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.593 12.841 8.751 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.209 12.645 8.095 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.403 12.489 9.857 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.131 11.040 8.861 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.007 11.829 6.564 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.932 10.223 7.327 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -5.482 11.092 7.234 1.00 0.00 H new