USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 403 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 17 GLN : amide:sc= -2.97! C(o=-3!,f=-4.7!) USER MOD Set 1.2: A 18 HIS :FLIP no HD1:sc= -0.06 F(o=-5,f=-3) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 159:sc= -0.189 (180deg=-0.96) USER MOD Single : A 11 THR OG1 : rot 71:sc= 0.03 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -170:sc= 0 (180deg=-0.0309) USER MOD Single : A 15 TYR OH : rot 180:sc= -0.0113 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 19 GLN : amide:sc= 0.0504 K(o=0.05,f=-3.8!) USER MOD Single : A 20 SER OG : rot 39:sc= 0.293 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.51 F(o=-1.5!,f=-0.51) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN :FLIP amide:sc= -1.65 F(o=-5!,f=-1.7) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.28 K(o=-0.28,f=-6.8!) USER MOD Single : A 44 HIS : no HD1:sc= -7.75! C(o=-7.8!,f=-7.5!) USER MOD Single : A 45 SER OG : rot -107:sc= 1.18 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.791 -4.889 -3.978 1.00 0.00 N ATOM 2 CA SER A 1 13.420 -4.445 -3.636 1.00 0.00 C ATOM 3 C SER A 1 13.459 -3.519 -2.430 1.00 0.00 C ATOM 4 O SER A 1 13.758 -3.940 -1.330 1.00 0.00 O ATOM 5 CB SER A 1 12.544 -5.660 -3.292 1.00 0.00 C ATOM 6 OG SER A 1 11.260 -5.105 -3.048 1.00 0.00 O ATOM 0 H1 SER A 1 14.755 -5.521 -4.803 1.00 0.00 H new ATOM 0 H2 SER A 1 15.379 -4.061 -4.202 1.00 0.00 H new ATOM 0 H3 SER A 1 15.203 -5.397 -3.170 1.00 0.00 H new ATOM 0 HA SER A 1 13.003 -3.919 -4.495 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.518 -6.378 -4.112 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.922 -6.189 -2.417 1.00 0.00 H new ATOM 0 HG SER A 1 10.632 -5.822 -2.820 1.00 0.00 H new ATOM 14 N TYR A 2 13.157 -2.272 -2.655 1.00 0.00 N ATOM 15 CA TYR A 2 13.172 -1.304 -1.534 1.00 0.00 C ATOM 16 C TYR A 2 11.792 -1.191 -0.899 1.00 0.00 C ATOM 17 O TYR A 2 10.795 -1.527 -1.508 1.00 0.00 O ATOM 18 CB TYR A 2 13.577 0.065 -2.093 1.00 0.00 C ATOM 19 CG TYR A 2 14.339 -0.141 -3.404 1.00 0.00 C ATOM 20 CD1 TYR A 2 13.660 -0.228 -4.603 1.00 0.00 C ATOM 21 CD2 TYR A 2 15.714 -0.261 -3.405 1.00 0.00 C ATOM 22 CE1 TYR A 2 14.346 -0.435 -5.783 1.00 0.00 C ATOM 23 CE2 TYR A 2 16.399 -0.467 -4.586 1.00 0.00 C ATOM 24 CZ TYR A 2 15.720 -0.555 -5.783 1.00 0.00 C ATOM 25 OH TYR A 2 16.404 -0.769 -6.961 1.00 0.00 O ATOM 0 H TYR A 2 12.902 -1.886 -3.564 1.00 0.00 H new ATOM 0 HA TYR A 2 13.876 -1.642 -0.773 1.00 0.00 H new ATOM 0 HB2 TYR A 2 12.693 0.679 -2.263 1.00 0.00 H new ATOM 0 HB3 TYR A 2 14.201 0.596 -1.374 1.00 0.00 H new ATOM 0 HD1 TYR A 2 12.584 -0.133 -4.618 1.00 0.00 H new ATOM 0 HD2 TYR A 2 16.258 -0.193 -2.475 1.00 0.00 H new ATOM 0 HE1 TYR A 2 13.802 -0.504 -6.714 1.00 0.00 H new ATOM 0 HE2 TYR A 2 17.475 -0.560 -4.572 1.00 0.00 H new ATOM 0 HH TYR A 2 17.365 -0.827 -6.776 1.00 0.00 H new ATOM 35 N GLN A 3 11.758 -0.721 0.317 1.00 0.00 N ATOM 36 CA GLN A 3 10.454 -0.578 1.007 1.00 0.00 C ATOM 37 C GLN A 3 10.560 0.411 2.161 1.00 0.00 C ATOM 38 O GLN A 3 10.417 0.044 3.312 1.00 0.00 O ATOM 39 CB GLN A 3 10.046 -1.954 1.562 1.00 0.00 C ATOM 40 CG GLN A 3 11.114 -2.445 2.544 1.00 0.00 C ATOM 41 CD GLN A 3 11.341 -3.944 2.334 1.00 0.00 C ATOM 42 OE1 GLN A 3 10.690 -4.773 2.938 1.00 0.00 O ATOM 43 NE2 GLN A 3 12.256 -4.335 1.487 1.00 0.00 N ATOM 0 H GLN A 3 12.574 -0.432 0.857 1.00 0.00 H new ATOM 0 HA GLN A 3 9.712 -0.208 0.299 1.00 0.00 H new ATOM 0 HB2 GLN A 3 9.080 -1.884 2.063 1.00 0.00 H new ATOM 0 HB3 GLN A 3 9.931 -2.668 0.746 1.00 0.00 H new ATOM 0 HG2 GLN A 3 12.045 -1.899 2.390 1.00 0.00 H new ATOM 0 HG3 GLN A 3 10.798 -2.253 3.569 1.00 0.00 H new ATOM 0 HE21 GLN A 3 12.806 -3.645 0.976 1.00 0.00 H new ATOM 0 HE22 GLN A 3 12.420 -5.330 1.337 1.00 0.00 H new ATOM 52 N VAL A 4 10.810 1.651 1.822 1.00 0.00 N ATOM 53 CA VAL A 4 10.937 2.703 2.865 1.00 0.00 C ATOM 54 C VAL A 4 9.859 3.766 2.698 1.00 0.00 C ATOM 55 O VAL A 4 9.858 4.763 3.394 1.00 0.00 O ATOM 56 CB VAL A 4 12.307 3.374 2.690 1.00 0.00 C ATOM 57 CG1 VAL A 4 13.345 2.641 3.539 1.00 0.00 C ATOM 58 CG2 VAL A 4 12.719 3.295 1.218 1.00 0.00 C ATOM 0 H VAL A 4 10.931 1.977 0.863 1.00 0.00 H new ATOM 0 HA VAL A 4 10.832 2.248 3.850 1.00 0.00 H new ATOM 0 HB VAL A 4 12.247 4.416 3.004 1.00 0.00 H new ATOM 0 HG11 VAL A 4 14.318 3.117 3.415 1.00 0.00 H new ATOM 0 HG12 VAL A 4 13.052 2.682 4.588 1.00 0.00 H new ATOM 0 HG13 VAL A 4 13.407 1.601 3.220 1.00 0.00 H new ATOM 0 HG21 VAL A 4 13.691 3.770 1.086 1.00 0.00 H new ATOM 0 HG22 VAL A 4 12.781 2.250 0.913 1.00 0.00 H new ATOM 0 HG23 VAL A 4 11.978 3.809 0.605 1.00 0.00 H new ATOM 68 N ILE A 5 8.962 3.534 1.778 1.00 0.00 N ATOM 69 CA ILE A 5 7.878 4.513 1.546 1.00 0.00 C ATOM 70 C ILE A 5 6.567 4.067 2.188 1.00 0.00 C ATOM 71 O ILE A 5 6.439 2.946 2.638 1.00 0.00 O ATOM 72 CB ILE A 5 7.668 4.618 0.044 1.00 0.00 C ATOM 73 CG1 ILE A 5 7.545 3.224 -0.553 1.00 0.00 C ATOM 74 CG2 ILE A 5 8.894 5.311 -0.574 1.00 0.00 C ATOM 75 CD1 ILE A 5 6.340 3.184 -1.494 1.00 0.00 C ATOM 0 H ILE A 5 8.938 2.708 1.181 1.00 0.00 H new ATOM 0 HA ILE A 5 8.163 5.467 1.989 1.00 0.00 H new ATOM 0 HB ILE A 5 6.761 5.186 -0.162 1.00 0.00 H new ATOM 0 HG12 ILE A 5 8.454 2.967 -1.096 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.427 2.485 0.240 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.760 5.394 -1.652 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.005 6.306 -0.144 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.788 4.724 -0.364 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.248 2.187 -1.925 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.435 3.424 -0.936 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.478 3.913 -2.293 1.00 0.00 H new ATOM 87 N CYS A 6 5.613 4.966 2.215 1.00 0.00 N ATOM 88 CA CYS A 6 4.295 4.634 2.817 1.00 0.00 C ATOM 89 C CYS A 6 3.177 5.237 1.982 1.00 0.00 C ATOM 90 O CYS A 6 3.088 6.436 1.847 1.00 0.00 O ATOM 91 CB CYS A 6 4.227 5.239 4.233 1.00 0.00 C ATOM 92 SG CYS A 6 4.394 4.102 5.631 1.00 0.00 S ATOM 0 H CYS A 6 5.695 5.913 1.845 1.00 0.00 H new ATOM 0 HA CYS A 6 4.180 3.551 2.855 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.010 5.992 4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.274 5.758 4.333 1.00 0.00 H new ATOM 97 N ARG A 7 2.337 4.399 1.445 1.00 0.00 N ATOM 98 CA ARG A 7 1.226 4.918 0.618 1.00 0.00 C ATOM 99 C ARG A 7 0.001 5.229 1.467 1.00 0.00 C ATOM 100 O ARG A 7 -0.596 4.343 2.047 1.00 0.00 O ATOM 101 CB ARG A 7 0.855 3.832 -0.398 1.00 0.00 C ATOM 102 CG ARG A 7 -0.127 4.410 -1.420 1.00 0.00 C ATOM 103 CD ARG A 7 -0.286 3.424 -2.579 1.00 0.00 C ATOM 104 NE ARG A 7 0.968 3.415 -3.383 1.00 0.00 N ATOM 105 CZ ARG A 7 1.265 2.361 -4.093 1.00 0.00 C ATOM 106 NH1 ARG A 7 0.323 1.505 -4.377 1.00 0.00 N ATOM 107 NH2 ARG A 7 2.497 2.198 -4.496 1.00 0.00 N ATOM 0 H ARG A 7 2.375 3.385 1.544 1.00 0.00 H new ATOM 0 HA ARG A 7 1.544 5.839 0.129 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.750 3.468 -0.902 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.407 2.979 0.112 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.093 4.595 -0.950 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.237 5.369 -1.790 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.496 2.425 -2.197 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.132 3.711 -3.204 1.00 0.00 H new ATOM 0 HE ARG A 7 1.588 4.225 -3.379 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.628 1.665 -4.045 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.537 0.676 -4.931 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.208 2.888 -4.255 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.748 1.380 -5.052 1.00 0.00 H new ATOM 121 N ASP A 8 -0.353 6.491 1.524 1.00 0.00 N ATOM 122 CA ASP A 8 -1.540 6.885 2.332 1.00 0.00 C ATOM 123 C ASP A 8 -2.771 7.017 1.443 1.00 0.00 C ATOM 124 O ASP A 8 -2.813 7.849 0.551 1.00 0.00 O ATOM 125 CB ASP A 8 -1.255 8.235 2.999 1.00 0.00 C ATOM 126 CG ASP A 8 -2.263 8.460 4.127 1.00 0.00 C ATOM 127 OD1 ASP A 8 -2.129 7.764 5.120 1.00 0.00 O ATOM 128 OD2 ASP A 8 -3.111 9.315 3.932 1.00 0.00 O ATOM 0 H ASP A 8 0.127 7.256 1.049 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.731 6.120 3.084 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.239 8.252 3.394 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.326 9.039 2.266 1.00 0.00 H new ATOM 133 N GLU A 9 -3.754 6.195 1.708 1.00 0.00 N ATOM 134 CA GLU A 9 -4.995 6.240 0.902 1.00 0.00 C ATOM 135 C GLU A 9 -5.962 7.300 1.418 1.00 0.00 C ATOM 136 O GLU A 9 -7.041 7.466 0.883 1.00 0.00 O ATOM 137 CB GLU A 9 -5.670 4.872 1.013 1.00 0.00 C ATOM 138 CG GLU A 9 -6.079 4.642 2.466 1.00 0.00 C ATOM 139 CD GLU A 9 -6.416 3.163 2.673 1.00 0.00 C ATOM 140 OE1 GLU A 9 -5.480 2.425 2.932 1.00 0.00 O ATOM 141 OE2 GLU A 9 -7.591 2.855 2.558 1.00 0.00 O ATOM 0 H GLU A 9 -3.744 5.496 2.451 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.739 6.488 -0.128 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.544 4.829 0.363 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.989 4.087 0.684 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.270 4.939 3.134 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.941 5.261 2.715 1.00 0.00 H new ATOM 148 N LYS A 10 -5.566 7.999 2.442 1.00 0.00 N ATOM 149 CA LYS A 10 -6.465 9.048 2.991 1.00 0.00 C ATOM 150 C LYS A 10 -6.295 10.330 2.199 1.00 0.00 C ATOM 151 O LYS A 10 -7.066 11.261 2.328 1.00 0.00 O ATOM 152 CB LYS A 10 -6.071 9.310 4.458 1.00 0.00 C ATOM 153 CG LYS A 10 -7.265 9.016 5.383 1.00 0.00 C ATOM 154 CD LYS A 10 -7.455 7.500 5.504 1.00 0.00 C ATOM 155 CE LYS A 10 -8.830 7.211 6.109 1.00 0.00 C ATOM 156 NZ LYS A 10 -9.911 7.729 5.223 1.00 0.00 N ATOM 0 H LYS A 10 -4.670 7.892 2.918 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.502 8.718 2.927 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.224 8.682 4.733 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.753 10.346 4.579 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.092 9.452 6.367 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.169 9.476 4.985 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.370 7.032 4.523 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.672 7.072 6.130 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.952 6.137 6.252 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.905 7.674 7.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.802 7.238 5.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.031 8.750 5.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.655 7.562 4.229 1.00 0.00 H new ATOM 170 N THR A 11 -5.280 10.344 1.393 1.00 0.00 N ATOM 171 CA THR A 11 -5.011 11.539 0.563 1.00 0.00 C ATOM 172 C THR A 11 -4.411 11.114 -0.767 1.00 0.00 C ATOM 173 O THR A 11 -4.343 11.888 -1.696 1.00 0.00 O ATOM 174 CB THR A 11 -4.003 12.429 1.298 1.00 0.00 C ATOM 175 OG1 THR A 11 -2.998 12.718 0.348 1.00 0.00 O ATOM 176 CG2 THR A 11 -3.282 11.639 2.395 1.00 0.00 C ATOM 0 H THR A 11 -4.621 9.575 1.273 1.00 0.00 H new ATOM 0 HA THR A 11 -5.941 12.080 0.386 1.00 0.00 H new ATOM 0 HB THR A 11 -4.512 13.295 1.721 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.355 13.329 -0.330 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.571 12.290 2.904 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.011 11.266 3.114 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.750 10.799 1.948 1.00 0.00 H new ATOM 184 N GLN A 12 -3.982 9.876 -0.819 1.00 0.00 N ATOM 185 CA GLN A 12 -3.374 9.337 -2.066 1.00 0.00 C ATOM 186 C GLN A 12 -2.001 9.929 -2.269 1.00 0.00 C ATOM 187 O GLN A 12 -1.619 10.255 -3.377 1.00 0.00 O ATOM 188 CB GLN A 12 -4.261 9.693 -3.285 1.00 0.00 C ATOM 189 CG GLN A 12 -5.741 9.627 -2.890 1.00 0.00 C ATOM 190 CD GLN A 12 -6.545 9.056 -4.058 1.00 0.00 C ATOM 191 OE1 GLN A 12 -6.908 9.759 -4.981 1.00 0.00 O ATOM 192 NE2 GLN A 12 -6.843 7.787 -4.060 1.00 0.00 N ATOM 0 H GLN A 12 -4.029 9.215 -0.043 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.296 8.254 -1.974 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.016 10.692 -3.645 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.063 9.002 -4.104 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.867 9.002 -2.006 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.106 10.621 -2.632 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.542 7.191 -3.289 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.377 7.390 -4.833 1.00 0.00 H new ATOM 201 N MET A 13 -1.279 10.056 -1.185 1.00 0.00 N ATOM 202 CA MET A 13 0.086 10.626 -1.265 1.00 0.00 C ATOM 203 C MET A 13 1.082 9.711 -0.568 1.00 0.00 C ATOM 204 O MET A 13 0.823 9.225 0.516 1.00 0.00 O ATOM 205 CB MET A 13 0.083 11.995 -0.565 1.00 0.00 C ATOM 206 CG MET A 13 1.456 12.655 -0.730 1.00 0.00 C ATOM 207 SD MET A 13 1.496 14.340 -1.395 1.00 0.00 S ATOM 208 CE MET A 13 0.910 13.948 -3.063 1.00 0.00 C ATOM 0 H MET A 13 -1.583 9.787 -0.249 1.00 0.00 H new ATOM 0 HA MET A 13 0.376 10.730 -2.310 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.692 12.632 -0.991 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.150 11.874 0.493 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.944 12.666 0.245 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.058 12.021 -1.381 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.026 14.822 -3.704 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.493 13.121 -3.468 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.142 13.665 -3.022 1.00 0.00 H new ATOM 218 N ILE A 14 2.206 9.491 -1.198 1.00 0.00 N ATOM 219 CA ILE A 14 3.224 8.608 -0.583 1.00 0.00 C ATOM 220 C ILE A 14 4.266 9.406 0.197 1.00 0.00 C ATOM 221 O ILE A 14 4.626 10.503 -0.184 1.00 0.00 O ATOM 222 CB ILE A 14 3.917 7.846 -1.707 1.00 0.00 C ATOM 223 CG1 ILE A 14 2.858 7.260 -2.638 1.00 0.00 C ATOM 224 CG2 ILE A 14 4.739 6.692 -1.095 1.00 0.00 C ATOM 225 CD1 ILE A 14 3.504 6.234 -3.566 1.00 0.00 C ATOM 0 H ILE A 14 2.457 9.884 -2.105 1.00 0.00 H new ATOM 0 HA ILE A 14 2.733 7.932 0.117 1.00 0.00 H new ATOM 0 HB ILE A 14 4.571 8.517 -2.264 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.066 6.790 -2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.394 8.054 -3.223 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.239 6.140 -1.891 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.484 7.099 -0.411 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.075 6.021 -0.550 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.747 5.816 -4.230 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.280 6.718 -4.159 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.947 5.434 -2.972 1.00 0.00 H new ATOM 237 N TYR A 15 4.727 8.826 1.283 1.00 0.00 N ATOM 238 CA TYR A 15 5.748 9.510 2.124 1.00 0.00 C ATOM 239 C TYR A 15 6.948 8.605 2.351 1.00 0.00 C ATOM 240 O TYR A 15 6.920 7.444 2.009 1.00 0.00 O ATOM 241 CB TYR A 15 5.114 9.823 3.483 1.00 0.00 C ATOM 242 CG TYR A 15 3.866 10.672 3.271 1.00 0.00 C ATOM 243 CD1 TYR A 15 3.959 12.045 3.200 1.00 0.00 C ATOM 244 CD2 TYR A 15 2.628 10.077 3.143 1.00 0.00 C ATOM 245 CE1 TYR A 15 2.831 12.813 3.005 1.00 0.00 C ATOM 246 CE2 TYR A 15 1.500 10.845 2.946 1.00 0.00 C ATOM 247 CZ TYR A 15 1.592 12.220 2.876 1.00 0.00 C ATOM 248 OH TYR A 15 0.464 12.989 2.683 1.00 0.00 O ATOM 0 H TYR A 15 4.436 7.908 1.618 1.00 0.00 H new ATOM 0 HA TYR A 15 6.079 10.418 1.620 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.856 8.898 3.999 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.826 10.353 4.116 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.923 12.523 3.298 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.542 9.002 3.197 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.918 13.888 2.953 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.537 10.367 2.846 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.321 12.406 2.612 1.00 0.00 H new ATOM 258 N GLN A 16 7.983 9.152 2.928 1.00 0.00 N ATOM 259 CA GLN A 16 9.188 8.336 3.183 1.00 0.00 C ATOM 260 C GLN A 16 9.073 7.601 4.511 1.00 0.00 C ATOM 261 O GLN A 16 8.061 7.672 5.181 1.00 0.00 O ATOM 262 CB GLN A 16 10.399 9.274 3.240 1.00 0.00 C ATOM 263 CG GLN A 16 10.508 10.040 1.920 1.00 0.00 C ATOM 264 CD GLN A 16 11.823 10.820 1.902 1.00 0.00 C ATOM 265 OE1 GLN A 16 12.550 10.853 2.876 1.00 0.00 O ATOM 266 NE2 GLN A 16 12.166 11.459 0.820 1.00 0.00 N ATOM 0 H GLN A 16 8.040 10.125 3.230 1.00 0.00 H new ATOM 0 HA GLN A 16 9.297 7.600 2.387 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.294 9.972 4.071 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.309 8.701 3.418 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.470 9.348 1.079 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.665 10.722 1.810 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.560 11.435 -0.000 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.040 11.983 0.793 1.00 0.00 H new ATOM 275 N GLN A 17 10.114 6.909 4.866 1.00 0.00 N ATOM 276 CA GLN A 17 10.092 6.157 6.146 1.00 0.00 C ATOM 277 C GLN A 17 10.221 7.095 7.342 1.00 0.00 C ATOM 278 O GLN A 17 10.867 8.121 7.262 1.00 0.00 O ATOM 279 CB GLN A 17 11.280 5.186 6.163 1.00 0.00 C ATOM 280 CG GLN A 17 10.811 3.841 6.722 1.00 0.00 C ATOM 281 CD GLN A 17 12.027 2.949 6.975 1.00 0.00 C ATOM 282 OE1 GLN A 17 12.260 1.984 6.274 1.00 0.00 O ATOM 283 NE2 GLN A 17 12.826 3.233 7.968 1.00 0.00 N ATOM 0 H GLN A 17 10.977 6.831 4.328 1.00 0.00 H new ATOM 0 HA GLN A 17 9.143 5.626 6.219 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.677 5.058 5.156 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.087 5.588 6.775 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.257 3.992 7.648 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.131 3.359 6.019 1.00 0.00 H new ATOM 0 HE21 GLN A 17 12.636 4.042 8.560 1.00 0.00 H new ATOM 0 HE22 GLN A 17 13.640 2.646 8.151 1.00 0.00 H new ATOM 292 N HIS A 18 9.593 6.728 8.434 1.00 0.00 N ATOM 293 CA HIS A 18 9.669 7.585 9.646 1.00 0.00 C ATOM 294 C HIS A 18 9.261 9.016 9.334 1.00 0.00 C ATOM 295 O HIS A 18 9.601 9.930 10.057 1.00 0.00 O ATOM 296 CB HIS A 18 11.117 7.580 10.166 1.00 0.00 C ATOM 297 CG HIS A 18 11.539 6.143 10.491 1.00 0.00 C ATOM 298 ND1 HIS A 18 10.796 5.097 11.006 1.00 0.00 N flip ATOM 299 CD2 HIS A 18 12.692 5.688 10.337 1.00 0.00 C flip ATOM 300 CE1 HIS A 18 11.598 4.005 11.141 1.00 0.00 C flip ATOM 301 NE2 HIS A 18 12.764 4.474 10.696 1.00 0.00 N flip ATOM 0 H HIS A 18 9.037 5.878 8.533 1.00 0.00 H new ATOM 0 HA HIS A 18 8.986 7.188 10.396 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.785 8.006 9.417 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.197 8.204 11.056 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.523 6.257 9.947 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.354 3.020 11.511 1.00 0.00 H new ATOM 0 HE2 HIS A 18 13.618 3.919 10.650 1.00 0.00 H new ATOM 309 N GLN A 19 8.536 9.187 8.262 1.00 0.00 N ATOM 310 CA GLN A 19 8.097 10.554 7.891 1.00 0.00 C ATOM 311 C GLN A 19 6.715 10.822 8.470 1.00 0.00 C ATOM 312 O GLN A 19 5.795 10.064 8.249 1.00 0.00 O ATOM 313 CB GLN A 19 8.036 10.650 6.359 1.00 0.00 C ATOM 314 CG GLN A 19 7.618 12.068 5.960 1.00 0.00 C ATOM 315 CD GLN A 19 8.646 12.641 4.981 1.00 0.00 C ATOM 316 OE1 GLN A 19 8.915 12.071 3.942 1.00 0.00 O ATOM 317 NE2 GLN A 19 9.240 13.765 5.274 1.00 0.00 N ATOM 0 H GLN A 19 8.233 8.443 7.634 1.00 0.00 H new ATOM 0 HA GLN A 19 8.798 11.289 8.286 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.008 10.410 5.929 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.325 9.924 5.965 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.630 12.053 5.500 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.548 12.701 6.844 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.018 14.247 6.145 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.927 14.161 4.632 1.00 0.00 H new ATOM 326 N SER A 20 6.591 11.893 9.205 1.00 0.00 N ATOM 327 CA SER A 20 5.274 12.216 9.805 1.00 0.00 C ATOM 328 C SER A 20 4.448 13.151 8.942 1.00 0.00 C ATOM 329 O SER A 20 4.939 14.136 8.426 1.00 0.00 O ATOM 330 CB SER A 20 5.519 12.903 11.152 1.00 0.00 C ATOM 331 OG SER A 20 6.383 13.987 10.836 1.00 0.00 O ATOM 0 H SER A 20 7.341 12.552 9.413 1.00 0.00 H new ATOM 0 HA SER A 20 4.719 11.283 9.909 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.587 13.252 11.597 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.979 12.223 11.869 1.00 0.00 H new ATOM 0 HG SER A 20 6.112 14.383 9.981 1.00 0.00 H new ATOM 337 N TRP A 21 3.194 12.815 8.806 1.00 0.00 N ATOM 338 CA TRP A 21 2.289 13.654 7.992 1.00 0.00 C ATOM 339 C TRP A 21 0.897 13.657 8.607 1.00 0.00 C ATOM 340 O TRP A 21 0.273 12.625 8.753 1.00 0.00 O ATOM 341 CB TRP A 21 2.238 13.115 6.542 1.00 0.00 C ATOM 342 CG TRP A 21 1.397 11.827 6.437 1.00 0.00 C ATOM 343 CD1 TRP A 21 0.110 11.806 6.099 1.00 0.00 C ATOM 344 CD2 TRP A 21 1.882 10.599 6.516 1.00 0.00 C ATOM 345 NE1 TRP A 21 -0.163 10.492 5.957 1.00 0.00 N ATOM 346 CE2 TRP A 21 0.912 9.660 6.206 1.00 0.00 C ATOM 347 CE3 TRP A 21 3.157 10.171 6.854 1.00 0.00 C ATOM 348 CZ2 TRP A 21 1.214 8.311 6.226 1.00 0.00 C ATOM 349 CZ3 TRP A 21 3.451 8.816 6.875 1.00 0.00 C ATOM 350 CH2 TRP A 21 2.480 7.892 6.560 1.00 0.00 C ATOM 0 H TRP A 21 2.762 11.992 9.227 1.00 0.00 H new ATOM 0 HA TRP A 21 2.665 14.677 7.972 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.818 13.877 5.886 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.251 12.917 6.193 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.559 12.644 5.969 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -1.083 10.143 5.689 1.00 0.00 H new ATOM 0 HE3 TRP A 21 3.921 10.893 7.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.454 7.585 5.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.444 8.485 7.139 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.713 6.838 6.575 1.00 0.00 H new ATOM 361 N LEU A 22 0.435 14.830 8.954 1.00 0.00 N ATOM 362 CA LEU A 22 -0.909 14.943 9.566 1.00 0.00 C ATOM 363 C LEU A 22 -2.008 14.837 8.515 1.00 0.00 C ATOM 364 O LEU A 22 -1.769 15.010 7.335 1.00 0.00 O ATOM 365 CB LEU A 22 -1.018 16.336 10.233 1.00 0.00 C ATOM 366 CG LEU A 22 -0.307 16.355 11.607 1.00 0.00 C ATOM 367 CD1 LEU A 22 -1.164 15.627 12.653 1.00 0.00 C ATOM 368 CD2 LEU A 22 1.065 15.676 11.503 1.00 0.00 C ATOM 0 H LEU A 22 0.935 15.711 8.837 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.033 14.135 10.286 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.576 17.090 9.581 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.068 16.600 10.360 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.169 17.392 11.914 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.655 15.646 13.617 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.130 16.125 12.743 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.316 14.593 12.343 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.555 15.696 12.476 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.936 14.642 11.183 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.680 16.207 10.776 1.00 0.00 H new ATOM 380 N ARG A 23 -3.194 14.549 8.980 1.00 0.00 N ATOM 381 CA ARG A 23 -4.352 14.419 8.059 1.00 0.00 C ATOM 382 C ARG A 23 -5.572 15.163 8.644 1.00 0.00 C ATOM 383 O ARG A 23 -5.621 15.424 9.829 1.00 0.00 O ATOM 384 CB ARG A 23 -4.675 12.911 7.946 1.00 0.00 C ATOM 385 CG ARG A 23 -4.050 12.335 6.663 1.00 0.00 C ATOM 386 CD ARG A 23 -3.718 10.861 6.893 1.00 0.00 C ATOM 387 NE ARG A 23 -4.966 10.141 7.262 1.00 0.00 N ATOM 388 CZ ARG A 23 -4.888 8.983 7.856 1.00 0.00 C ATOM 389 NH1 ARG A 23 -4.360 7.977 7.214 1.00 0.00 N ATOM 390 NH2 ARG A 23 -5.340 8.869 9.076 1.00 0.00 N ATOM 0 H ARG A 23 -3.408 14.398 9.966 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.121 14.847 7.083 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.290 12.382 8.818 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.755 12.762 7.934 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.741 12.440 5.827 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.148 12.888 6.402 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.284 10.427 5.992 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.976 10.760 7.685 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.876 10.550 7.052 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.016 8.103 6.262 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.291 7.064 7.664 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.745 9.678 9.547 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.288 7.971 9.557 1.00 0.00 H new ATOM 404 N PRO A 24 -6.543 15.494 7.794 1.00 0.00 N ATOM 405 CA PRO A 24 -7.740 16.202 8.248 1.00 0.00 C ATOM 406 C PRO A 24 -8.365 15.557 9.485 1.00 0.00 C ATOM 407 O PRO A 24 -7.999 14.468 9.879 1.00 0.00 O ATOM 408 CB PRO A 24 -8.721 16.125 7.060 1.00 0.00 C ATOM 409 CG PRO A 24 -7.939 15.517 5.855 1.00 0.00 C ATOM 410 CD PRO A 24 -6.521 15.177 6.354 1.00 0.00 C ATOM 0 HA PRO A 24 -7.498 17.224 8.538 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.582 15.506 7.312 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.102 17.115 6.811 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.440 14.623 5.483 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.896 16.226 5.028 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.283 14.127 6.184 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.766 15.764 5.831 1.00 0.00 H new ATOM 418 N VAL A 25 -9.301 16.259 10.069 1.00 0.00 N ATOM 419 CA VAL A 25 -9.980 15.739 11.281 1.00 0.00 C ATOM 420 C VAL A 25 -11.223 14.934 10.924 1.00 0.00 C ATOM 421 O VAL A 25 -11.580 14.810 9.770 1.00 0.00 O ATOM 422 CB VAL A 25 -10.404 16.959 12.139 1.00 0.00 C ATOM 423 CG1 VAL A 25 -9.476 18.133 11.829 1.00 0.00 C ATOM 424 CG2 VAL A 25 -11.847 17.379 11.802 1.00 0.00 C ATOM 0 H VAL A 25 -9.622 17.174 9.753 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.298 15.081 11.819 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.343 16.685 13.192 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.768 18.995 12.429 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.448 17.857 12.066 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.549 18.385 10.771 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -12.128 18.237 12.413 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.911 17.648 10.748 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.524 16.550 12.006 1.00 0.00 H new ATOM 434 N LEU A 26 -11.860 14.400 11.933 1.00 0.00 N ATOM 435 CA LEU A 26 -13.079 13.605 11.681 1.00 0.00 C ATOM 436 C LEU A 26 -14.262 14.545 11.480 1.00 0.00 C ATOM 437 O LEU A 26 -14.773 14.680 10.388 1.00 0.00 O ATOM 438 CB LEU A 26 -13.353 12.698 12.906 1.00 0.00 C ATOM 439 CG LEU A 26 -12.027 12.153 13.451 1.00 0.00 C ATOM 440 CD1 LEU A 26 -12.319 11.184 14.600 1.00 0.00 C ATOM 441 CD2 LEU A 26 -11.292 11.404 12.338 1.00 0.00 C ATOM 0 H LEU A 26 -11.585 14.484 12.912 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.942 12.993 10.789 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.871 13.263 13.681 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.007 11.874 12.622 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.410 12.977 13.808 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.381 10.792 14.993 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.853 11.709 15.392 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.932 10.360 14.234 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.349 11.015 12.722 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.909 10.577 11.987 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.093 12.085 11.511 1.00 0.00 H new ATOM 453 N ARG A 27 -14.658 15.192 12.545 1.00 0.00 N ATOM 454 CA ARG A 27 -15.801 16.136 12.465 1.00 0.00 C ATOM 455 C ARG A 27 -15.677 17.210 13.538 1.00 0.00 C ATOM 456 O ARG A 27 -16.356 18.216 13.497 1.00 0.00 O ATOM 457 CB ARG A 27 -17.100 15.356 12.716 1.00 0.00 C ATOM 458 CG ARG A 27 -17.304 14.351 11.592 1.00 0.00 C ATOM 459 CD ARG A 27 -18.763 13.891 11.593 1.00 0.00 C ATOM 460 NE ARG A 27 -19.607 14.960 10.987 1.00 0.00 N ATOM 461 CZ ARG A 27 -20.549 14.636 10.142 1.00 0.00 C ATOM 462 NH1 ARG A 27 -20.271 13.801 9.178 1.00 0.00 N ATOM 463 NH2 ARG A 27 -21.736 15.160 10.288 1.00 0.00 N ATOM 0 H ARG A 27 -14.234 15.104 13.469 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.807 16.604 11.481 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -17.050 14.841 13.676 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.946 16.041 12.766 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -17.053 14.803 10.633 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -16.640 13.497 11.726 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -18.866 12.964 11.029 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -19.092 13.683 12.611 1.00 0.00 H new ATOM 0 HE ARG A 27 -19.450 15.938 11.231 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -19.331 13.413 9.094 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -20.994 13.536 8.509 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -21.916 15.811 11.052 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -22.484 14.918 9.638 1.00 0.00 H new ATOM 477 N SER A 28 -14.804 16.974 14.481 1.00 0.00 N ATOM 478 CA SER A 28 -14.614 17.961 15.569 1.00 0.00 C ATOM 479 C SER A 28 -13.492 18.952 15.248 1.00 0.00 C ATOM 480 O SER A 28 -13.616 19.764 14.353 1.00 0.00 O ATOM 481 CB SER A 28 -14.244 17.191 16.842 1.00 0.00 C ATOM 482 OG SER A 28 -15.463 16.588 17.250 1.00 0.00 O ATOM 0 H SER A 28 -14.218 16.141 14.540 1.00 0.00 H new ATOM 0 HA SER A 28 -15.536 18.529 15.693 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.476 16.443 16.646 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.852 17.857 17.611 1.00 0.00 H new ATOM 0 HG SER A 28 -15.313 16.068 18.067 1.00 0.00 H new ATOM 488 N ASN A 29 -12.416 18.864 15.992 1.00 0.00 N ATOM 489 CA ASN A 29 -11.276 19.792 15.749 1.00 0.00 C ATOM 490 C ASN A 29 -9.937 19.107 16.011 1.00 0.00 C ATOM 491 O ASN A 29 -8.917 19.757 16.129 1.00 0.00 O ATOM 492 CB ASN A 29 -11.414 20.980 16.713 1.00 0.00 C ATOM 493 CG ASN A 29 -10.707 22.201 16.121 1.00 0.00 C ATOM 494 OD1 ASN A 29 -9.772 22.022 15.227 1.00 0.00 O flip ATOM 495 ND2 ASN A 29 -10.998 23.328 16.469 1.00 0.00 N flip ATOM 0 H ASN A 29 -12.281 18.195 16.750 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.300 20.115 14.708 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.467 21.203 16.884 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.980 20.729 17.681 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.727 23.474 17.167 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -10.513 24.128 16.063 1.00 0.00 H new ATOM 502 N ARG A 30 -9.965 17.808 16.096 1.00 0.00 N ATOM 503 CA ARG A 30 -8.712 17.063 16.348 1.00 0.00 C ATOM 504 C ARG A 30 -7.923 16.924 15.061 1.00 0.00 C ATOM 505 O ARG A 30 -8.290 17.481 14.056 1.00 0.00 O ATOM 506 CB ARG A 30 -9.088 15.661 16.843 1.00 0.00 C ATOM 507 CG ARG A 30 -10.018 15.785 18.051 1.00 0.00 C ATOM 508 CD ARG A 30 -9.898 14.521 18.904 1.00 0.00 C ATOM 509 NE ARG A 30 -10.963 14.534 19.945 1.00 0.00 N ATOM 510 CZ ARG A 30 -10.626 14.588 21.205 1.00 0.00 C ATOM 511 NH1 ARG A 30 -10.029 13.559 21.743 1.00 0.00 N ATOM 512 NH2 ARG A 30 -10.897 15.669 21.883 1.00 0.00 N ATOM 0 H ARG A 30 -10.803 17.234 16.001 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.108 17.594 17.084 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.579 15.101 16.047 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.190 15.106 17.116 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.754 16.663 18.640 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.048 15.920 17.721 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.995 13.634 18.278 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.915 14.475 19.372 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.946 14.501 19.676 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.833 12.731 21.180 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.758 13.583 22.726 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.364 16.453 21.428 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.642 15.730 22.869 1.00 0.00 H new ATOM 526 N VAL A 31 -6.848 16.201 15.120 1.00 0.00 N ATOM 527 CA VAL A 31 -6.021 16.015 13.896 1.00 0.00 C ATOM 528 C VAL A 31 -5.511 14.587 13.824 1.00 0.00 C ATOM 529 O VAL A 31 -5.144 14.008 14.827 1.00 0.00 O ATOM 530 CB VAL A 31 -4.818 16.981 13.938 1.00 0.00 C ATOM 531 CG1 VAL A 31 -5.146 18.225 13.111 1.00 0.00 C ATOM 532 CG2 VAL A 31 -4.542 17.399 15.380 1.00 0.00 C ATOM 0 H VAL A 31 -6.504 15.731 15.957 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.634 16.223 13.019 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.939 16.482 13.531 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.300 18.912 13.136 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -5.346 17.934 12.080 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.025 18.717 13.527 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.692 18.081 15.405 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.420 17.899 15.788 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.316 16.516 15.978 1.00 0.00 H new ATOM 542 N GLU A 32 -5.495 14.036 12.639 1.00 0.00 N ATOM 543 CA GLU A 32 -5.010 12.645 12.502 1.00 0.00 C ATOM 544 C GLU A 32 -3.512 12.625 12.272 1.00 0.00 C ATOM 545 O GLU A 32 -3.019 13.178 11.309 1.00 0.00 O ATOM 546 CB GLU A 32 -5.695 11.995 11.294 1.00 0.00 C ATOM 547 CG GLU A 32 -6.875 11.148 11.779 1.00 0.00 C ATOM 548 CD GLU A 32 -7.752 11.986 12.708 1.00 0.00 C ATOM 549 OE1 GLU A 32 -8.310 12.947 12.206 1.00 0.00 O ATOM 550 OE2 GLU A 32 -7.816 11.618 13.870 1.00 0.00 O ATOM 0 H GLU A 32 -5.794 14.487 11.774 1.00 0.00 H new ATOM 0 HA GLU A 32 -5.241 12.101 13.418 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -6.043 12.762 10.602 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.985 11.373 10.750 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.459 10.797 10.928 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -6.512 10.264 12.303 1.00 0.00 H new ATOM 557 N TYR A 33 -2.816 11.990 13.159 1.00 0.00 N ATOM 558 CA TYR A 33 -1.356 11.914 13.023 1.00 0.00 C ATOM 559 C TYR A 33 -0.990 10.634 12.319 1.00 0.00 C ATOM 560 O TYR A 33 -1.354 9.572 12.768 1.00 0.00 O ATOM 561 CB TYR A 33 -0.756 11.891 14.430 1.00 0.00 C ATOM 562 CG TYR A 33 0.670 12.437 14.400 1.00 0.00 C ATOM 563 CD1 TYR A 33 1.685 11.710 13.815 1.00 0.00 C ATOM 564 CD2 TYR A 33 0.966 13.655 14.977 1.00 0.00 C ATOM 565 CE1 TYR A 33 2.976 12.190 13.811 1.00 0.00 C ATOM 566 CE2 TYR A 33 2.257 14.136 14.974 1.00 0.00 C ATOM 567 CZ TYR A 33 3.274 13.407 14.390 1.00 0.00 C ATOM 568 OH TYR A 33 4.567 13.890 14.383 1.00 0.00 O ATOM 0 H TYR A 33 -3.203 11.518 13.977 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.981 12.764 12.453 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.369 12.489 15.105 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.756 10.872 14.817 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.466 10.757 13.356 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.179 14.236 15.435 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.762 11.609 13.351 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.475 15.090 15.432 1.00 0.00 H new ATOM 0 HH TYR A 33 4.594 14.760 14.833 1.00 0.00 H new ATOM 578 N CYS A 34 -0.288 10.748 11.222 1.00 0.00 N ATOM 579 CA CYS A 34 0.101 9.520 10.484 1.00 0.00 C ATOM 580 C CYS A 34 1.565 9.548 10.077 1.00 0.00 C ATOM 581 O CYS A 34 1.993 10.410 9.335 1.00 0.00 O ATOM 582 CB CYS A 34 -0.769 9.416 9.228 1.00 0.00 C ATOM 583 SG CYS A 34 -2.317 8.489 9.381 1.00 0.00 S ATOM 0 H CYS A 34 0.027 11.628 10.813 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.046 8.660 11.137 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.009 10.426 8.897 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.174 8.955 8.440 1.00 0.00 H new ATOM 588 N TRP A 35 2.304 8.588 10.577 1.00 0.00 N ATOM 589 CA TRP A 35 3.747 8.510 10.249 1.00 0.00 C ATOM 590 C TRP A 35 4.134 7.084 9.888 1.00 0.00 C ATOM 591 O TRP A 35 3.556 6.139 10.378 1.00 0.00 O ATOM 592 CB TRP A 35 4.555 8.933 11.481 1.00 0.00 C ATOM 593 CG TRP A 35 4.985 7.679 12.256 1.00 0.00 C ATOM 594 CD1 TRP A 35 6.093 7.010 11.998 1.00 0.00 C ATOM 595 CD2 TRP A 35 4.336 7.150 13.276 1.00 0.00 C ATOM 596 NE1 TRP A 35 6.106 6.037 12.916 1.00 0.00 N ATOM 597 CE2 TRP A 35 5.022 6.053 13.775 1.00 0.00 C ATOM 598 CE3 TRP A 35 3.138 7.526 13.865 1.00 0.00 C ATOM 599 CZ2 TRP A 35 4.522 5.349 14.852 1.00 0.00 C ATOM 600 CZ3 TRP A 35 2.642 6.817 14.943 1.00 0.00 C ATOM 601 CH2 TRP A 35 3.333 5.732 15.435 1.00 0.00 C ATOM 0 H TRP A 35 1.962 7.856 11.200 1.00 0.00 H new ATOM 0 HA TRP A 35 3.954 9.165 9.402 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.431 9.506 11.177 1.00 0.00 H new ATOM 0 HB3 TRP A 35 3.955 9.582 12.119 1.00 0.00 H new ATOM 0 HD1 TRP A 35 6.821 7.203 11.224 1.00 0.00 H new ATOM 0 HE1 TRP A 35 6.851 5.343 12.977 1.00 0.00 H new ATOM 0 HE3 TRP A 35 2.591 8.375 13.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 5.063 4.498 15.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 1.710 7.115 15.401 1.00 0.00 H new ATOM 0 HH2 TRP A 35 2.943 5.181 16.278 1.00 0.00 H new ATOM 612 N CYS A 36 5.108 6.956 9.037 1.00 0.00 N ATOM 613 CA CYS A 36 5.552 5.597 8.628 1.00 0.00 C ATOM 614 C CYS A 36 6.490 4.982 9.659 1.00 0.00 C ATOM 615 O CYS A 36 7.594 5.439 9.837 1.00 0.00 O ATOM 616 CB CYS A 36 6.319 5.725 7.312 1.00 0.00 C ATOM 617 SG CYS A 36 6.321 4.295 6.201 1.00 0.00 S ATOM 0 H CYS A 36 5.615 7.730 8.607 1.00 0.00 H new ATOM 0 HA CYS A 36 4.673 4.960 8.531 1.00 0.00 H new ATOM 0 HB2 CYS A 36 5.909 6.575 6.766 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.355 5.968 7.549 1.00 0.00 H new ATOM 622 N ASN A 37 6.044 3.947 10.317 1.00 0.00 N ATOM 623 CA ASN A 37 6.924 3.314 11.334 1.00 0.00 C ATOM 624 C ASN A 37 7.845 2.287 10.684 1.00 0.00 C ATOM 625 O ASN A 37 8.830 1.879 11.266 1.00 0.00 O ATOM 626 CB ASN A 37 6.043 2.608 12.375 1.00 0.00 C ATOM 627 CG ASN A 37 6.937 1.874 13.377 1.00 0.00 C ATOM 628 OD1 ASN A 37 7.534 0.776 13.007 1.00 0.00 O flip ATOM 629 ND2 ASN A 37 7.099 2.297 14.505 1.00 0.00 N flip ATOM 0 H ASN A 37 5.125 3.520 10.197 1.00 0.00 H new ATOM 0 HA ASN A 37 7.535 4.084 11.805 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.417 3.335 12.893 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.372 1.903 11.883 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.634 3.156 14.799 1.00 0.00 H new ATOM 0 HD22 ASN A 37 7.700 1.793 15.157 1.00 0.00 H new ATOM 636 N SER A 38 7.509 1.887 9.485 1.00 0.00 N ATOM 637 CA SER A 38 8.354 0.886 8.779 1.00 0.00 C ATOM 638 C SER A 38 7.872 0.683 7.349 1.00 0.00 C ATOM 639 O SER A 38 8.613 0.231 6.501 1.00 0.00 O ATOM 640 CB SER A 38 8.250 -0.456 9.524 1.00 0.00 C ATOM 641 OG SER A 38 9.553 -1.011 9.420 1.00 0.00 O ATOM 0 H SER A 38 6.690 2.210 8.969 1.00 0.00 H new ATOM 0 HA SER A 38 9.383 1.246 8.758 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.959 -0.313 10.565 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.502 -1.107 9.071 1.00 0.00 H new ATOM 0 HG SER A 38 9.576 -1.878 9.876 1.00 0.00 H new ATOM 647 N GLY A 39 6.637 1.024 7.109 1.00 0.00 N ATOM 648 CA GLY A 39 6.084 0.859 5.735 1.00 0.00 C ATOM 649 C GLY A 39 4.613 0.448 5.805 1.00 0.00 C ATOM 650 O GLY A 39 4.069 -0.079 4.853 1.00 0.00 O ATOM 0 H GLY A 39 5.990 1.407 7.799 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.183 1.792 5.181 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.655 0.105 5.193 1.00 0.00 H new ATOM 654 N ARG A 40 4.005 0.699 6.940 1.00 0.00 N ATOM 655 CA ARG A 40 2.571 0.341 7.115 1.00 0.00 C ATOM 656 C ARG A 40 1.775 1.566 7.525 1.00 0.00 C ATOM 657 O ARG A 40 0.621 1.470 7.894 1.00 0.00 O ATOM 658 CB ARG A 40 2.468 -0.711 8.233 1.00 0.00 C ATOM 659 CG ARG A 40 3.148 -0.174 9.497 1.00 0.00 C ATOM 660 CD ARG A 40 3.066 -1.234 10.598 1.00 0.00 C ATOM 661 NE ARG A 40 4.065 -0.913 11.659 1.00 0.00 N ATOM 662 CZ ARG A 40 5.137 -1.648 11.774 1.00 0.00 C ATOM 663 NH1 ARG A 40 5.736 -2.060 10.690 1.00 0.00 N ATOM 664 NH2 ARG A 40 5.576 -1.947 12.967 1.00 0.00 N ATOM 0 H ARG A 40 4.444 1.137 7.750 1.00 0.00 H new ATOM 0 HA ARG A 40 2.174 -0.047 6.177 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.422 -0.940 8.438 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.942 -1.641 7.918 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.189 0.072 9.288 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.663 0.746 9.823 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.062 -1.259 11.022 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.262 -2.223 10.184 1.00 0.00 H new ATOM 0 HE ARG A 40 3.911 -0.126 12.289 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.365 -1.806 9.774 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.575 -2.635 10.758 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.082 -1.607 13.792 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.413 -2.521 13.074 1.00 0.00 H new ATOM 678 N ALA A 41 2.411 2.702 7.449 1.00 0.00 N ATOM 679 CA ALA A 41 1.722 3.955 7.827 1.00 0.00 C ATOM 680 C ALA A 41 1.087 3.826 9.202 1.00 0.00 C ATOM 681 O ALA A 41 -0.035 3.377 9.333 1.00 0.00 O ATOM 682 CB ALA A 41 0.620 4.250 6.795 1.00 0.00 C ATOM 0 H ALA A 41 3.377 2.811 7.141 1.00 0.00 H new ATOM 0 HA ALA A 41 2.452 4.764 7.851 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.106 5.172 7.065 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.067 4.360 5.807 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.095 3.427 6.781 1.00 0.00 H new ATOM 688 N GLN A 42 1.817 4.226 10.205 1.00 0.00 N ATOM 689 CA GLN A 42 1.278 4.138 11.580 1.00 0.00 C ATOM 690 C GLN A 42 0.550 5.425 11.895 1.00 0.00 C ATOM 691 O GLN A 42 0.924 6.462 11.396 1.00 0.00 O ATOM 692 CB GLN A 42 2.463 3.976 12.543 1.00 0.00 C ATOM 693 CG GLN A 42 2.166 2.850 13.543 1.00 0.00 C ATOM 694 CD GLN A 42 0.879 3.163 14.313 1.00 0.00 C ATOM 695 OE1 GLN A 42 -0.215 2.969 13.823 1.00 0.00 O ATOM 696 NE2 GLN A 42 0.964 3.640 15.525 1.00 0.00 N ATOM 0 H GLN A 42 2.760 4.608 10.128 1.00 0.00 H new ATOM 0 HA GLN A 42 0.593 3.296 11.678 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.370 3.749 11.984 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.642 4.910 13.075 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.063 1.901 13.016 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.998 2.740 14.238 1.00 0.00 H new ATOM 0 HE21 GLN A 42 1.879 3.806 15.945 1.00 0.00 H new ATOM 0 HE22 GLN A 42 0.116 3.847 16.052 1.00 0.00 H new ATOM 705 N CYS A 43 -0.480 5.364 12.700 1.00 0.00 N ATOM 706 CA CYS A 43 -1.189 6.630 13.001 1.00 0.00 C ATOM 707 C CYS A 43 -1.848 6.659 14.368 1.00 0.00 C ATOM 708 O CYS A 43 -2.082 5.643 14.993 1.00 0.00 O ATOM 709 CB CYS A 43 -2.273 6.830 11.927 1.00 0.00 C ATOM 710 SG CYS A 43 -1.757 6.721 10.190 1.00 0.00 S ATOM 0 H CYS A 43 -0.846 4.522 13.145 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.444 7.426 13.001 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.054 6.088 12.094 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.726 7.809 12.083 1.00 0.00 H new ATOM 715 N HIS A 44 -2.129 7.866 14.793 1.00 0.00 N ATOM 716 CA HIS A 44 -2.779 8.083 16.108 1.00 0.00 C ATOM 717 C HIS A 44 -3.514 9.412 16.076 1.00 0.00 C ATOM 718 O HIS A 44 -3.341 10.177 15.147 1.00 0.00 O ATOM 719 CB HIS A 44 -1.707 8.110 17.215 1.00 0.00 C ATOM 720 CG HIS A 44 -0.844 9.367 17.100 1.00 0.00 C ATOM 721 ND1 HIS A 44 0.367 9.374 16.787 1.00 0.00 N ATOM 722 CD2 HIS A 44 -1.170 10.686 17.345 1.00 0.00 C ATOM 723 CE1 HIS A 44 0.846 10.548 16.808 1.00 0.00 C ATOM 724 NE2 HIS A 44 -0.064 11.461 17.155 1.00 0.00 N ATOM 0 H HIS A 44 -1.929 8.719 14.271 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.482 7.276 16.313 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.186 8.080 18.193 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.078 7.223 17.141 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -2.145 11.046 17.640 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.873 10.783 16.572 1.00 0.00 H new ATOM 0 HE2 HIS A 44 0.040 12.471 17.252 1.00 0.00 H new ATOM 732 N SER A 45 -4.322 9.674 17.081 1.00 0.00 N ATOM 733 CA SER A 45 -5.071 10.966 17.094 1.00 0.00 C ATOM 734 C SER A 45 -4.861 11.756 18.381 1.00 0.00 C ATOM 735 O SER A 45 -5.166 11.294 19.464 1.00 0.00 O ATOM 736 CB SER A 45 -6.565 10.652 16.958 1.00 0.00 C ATOM 737 OG SER A 45 -6.695 10.150 15.635 1.00 0.00 O ATOM 0 H SER A 45 -4.490 9.059 17.877 1.00 0.00 H new ATOM 0 HA SER A 45 -4.701 11.575 16.270 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.887 9.918 17.696 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.175 11.543 17.108 1.00 0.00 H new ATOM 0 HG SER A 45 -7.142 10.818 15.074 1.00 0.00 H new ATOM 743 N VAL A 46 -4.338 12.944 18.217 1.00 0.00 N ATOM 744 CA VAL A 46 -4.080 13.831 19.383 1.00 0.00 C ATOM 745 C VAL A 46 -4.877 15.153 19.185 1.00 0.00 C ATOM 746 O VAL A 46 -4.747 15.773 18.157 1.00 0.00 O ATOM 747 CB VAL A 46 -2.569 14.162 19.399 1.00 0.00 C ATOM 748 CG1 VAL A 46 -2.065 14.292 17.957 1.00 0.00 C ATOM 749 CG2 VAL A 46 -2.338 15.491 20.128 1.00 0.00 C ATOM 0 H VAL A 46 -4.077 13.339 17.313 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.381 13.349 20.313 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.032 13.365 19.913 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.000 14.525 17.963 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.227 13.353 17.429 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.608 15.091 17.452 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.272 15.721 20.137 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.876 16.287 19.613 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.701 15.412 21.153 1.00 0.00 H new ATOM 759 N PRO A 47 -5.689 15.581 20.165 1.00 0.00 N ATOM 760 CA PRO A 47 -6.451 16.819 19.999 1.00 0.00 C ATOM 761 C PRO A 47 -5.568 17.985 19.580 1.00 0.00 C ATOM 762 O PRO A 47 -4.376 17.839 19.401 1.00 0.00 O ATOM 763 CB PRO A 47 -7.075 17.100 21.375 1.00 0.00 C ATOM 764 CG PRO A 47 -6.794 15.857 22.270 1.00 0.00 C ATOM 765 CD PRO A 47 -5.876 14.912 21.469 1.00 0.00 C ATOM 0 HA PRO A 47 -7.197 16.708 19.212 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.643 17.998 21.817 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.147 17.274 21.283 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.317 16.156 23.203 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.725 15.355 22.534 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -4.923 14.762 21.977 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.330 13.929 21.347 1.00 0.00 H new ATOM 773 N VAL A 48 -6.183 19.123 19.431 1.00 0.00 N ATOM 774 CA VAL A 48 -5.419 20.327 19.022 1.00 0.00 C ATOM 775 C VAL A 48 -4.308 20.646 20.014 1.00 0.00 C ATOM 776 O VAL A 48 -3.290 21.201 19.651 1.00 0.00 O ATOM 777 CB VAL A 48 -6.390 21.513 18.969 1.00 0.00 C ATOM 778 CG1 VAL A 48 -6.716 21.966 20.394 1.00 0.00 C ATOM 779 CG2 VAL A 48 -5.735 22.669 18.208 1.00 0.00 C ATOM 0 H VAL A 48 -7.182 19.269 19.575 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.963 20.141 18.050 1.00 0.00 H new ATOM 0 HB VAL A 48 -7.307 21.213 18.462 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -7.406 22.809 20.359 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -7.176 21.143 20.941 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -5.798 22.269 20.898 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -6.422 23.514 18.168 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -4.820 22.969 18.719 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -5.496 22.348 17.194 1.00 0.00 H new ATOM 789 N LYS A 49 -4.519 20.293 21.252 1.00 0.00 N ATOM 790 CA LYS A 49 -3.479 20.573 22.271 1.00 0.00 C ATOM 791 C LYS A 49 -2.157 19.914 21.893 1.00 0.00 C ATOM 792 O LYS A 49 -2.092 18.718 21.688 1.00 0.00 O ATOM 793 CB LYS A 49 -3.952 20.007 23.617 1.00 0.00 C ATOM 794 CG LYS A 49 -4.177 21.166 24.592 1.00 0.00 C ATOM 795 CD LYS A 49 -2.825 21.797 24.942 1.00 0.00 C ATOM 796 CE LYS A 49 -2.907 23.314 24.740 1.00 0.00 C ATOM 797 NZ LYS A 49 -1.644 23.969 25.184 1.00 0.00 N ATOM 0 H LYS A 49 -5.359 19.828 21.596 1.00 0.00 H new ATOM 0 HA LYS A 49 -3.324 21.650 22.334 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.874 19.442 23.485 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.210 19.317 24.017 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.835 21.911 24.145 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.670 20.807 25.496 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -2.561 21.570 25.975 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.041 21.377 24.313 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.089 23.537 23.689 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.750 23.717 25.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.717 24.996 25.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -1.486 23.771 26.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.847 23.597 24.629 1.00 0.00 H new ATOM 811 N SER A 50 -1.125 20.711 21.808 1.00 0.00 N ATOM 812 CA SER A 50 0.202 20.153 21.446 1.00 0.00 C ATOM 813 C SER A 50 0.499 18.894 22.251 1.00 0.00 C ATOM 814 O SER A 50 -0.185 18.712 23.245 1.00 0.00 O ATOM 815 CB SER A 50 1.274 21.208 21.761 1.00 0.00 C ATOM 816 OG SER A 50 0.940 21.665 23.063 1.00 0.00 O ATOM 817 OXT SER A 50 1.394 18.181 21.829 1.00 0.00 O ATOM 0 H SER A 50 -1.147 21.717 21.973 1.00 0.00 H new ATOM 0 HA SER A 50 0.204 19.897 20.386 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.275 20.779 21.734 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.257 22.022 21.036 1.00 0.00 H new ATOM 0 HG SER A 50 1.584 22.348 23.345 1.00 0.00 H new TER 823 SER A 50