USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 343 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 Single : A 6 THR OG1 : rot -29:sc= 0.378 USER MOD Single : A 10 HIS : no HD1:sc= -0.489 K(o=-0.49,f=-1.1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0.194 K(o=0.19,f=-4!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -24:sc= 0.932 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -104:sc= -0.316 (180deg=-1.22!) USER MOD Single : A 33 ASN : amide:sc= -0.134 K(o=-0.13,f=-1.6!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -11.470 -0.750 -6.353 1.00 0.00 N ATOM 2 CA THR A 6 -10.999 -1.951 -5.611 1.00 0.00 C ATOM 3 C THR A 6 -9.663 -1.682 -4.925 1.00 0.00 C ATOM 4 O THR A 6 -8.842 -2.585 -4.771 1.00 0.00 O ATOM 5 CB THR A 6 -10.864 -3.113 -6.596 1.00 0.00 C ATOM 6 OG1 THR A 6 -10.244 -2.683 -7.796 1.00 0.00 O ATOM 7 CG2 THR A 6 -12.190 -3.742 -6.964 1.00 0.00 C ATOM 0 HA THR A 6 -11.723 -2.201 -4.836 1.00 0.00 H new ATOM 0 HB THR A 6 -10.257 -3.859 -6.083 1.00 0.00 H new ATOM 0 HG1 THR A 6 -10.440 -1.734 -7.943 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.023 -4.559 -7.665 1.00 0.00 H new ATOM 0 HG22 THR A 6 -12.672 -4.128 -6.065 1.00 0.00 H new ATOM 0 HG23 THR A 6 -12.832 -2.993 -7.427 1.00 0.00 H new ATOM 15 N CYS A 7 -9.455 -0.434 -4.518 1.00 0.00 N ATOM 16 CA CYS A 7 -8.219 -0.044 -3.849 1.00 0.00 C ATOM 17 C CYS A 7 -8.038 -0.806 -2.545 1.00 0.00 C ATOM 18 O CYS A 7 -8.964 -0.928 -1.744 1.00 0.00 O ATOM 19 CB CYS A 7 -8.212 1.463 -3.583 1.00 0.00 C ATOM 20 SG CYS A 7 -7.365 2.438 -4.868 1.00 0.00 S ATOM 0 H CYS A 7 -10.126 0.324 -4.640 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.387 -0.293 -4.507 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -9.241 1.811 -3.497 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.731 1.650 -2.623 1.00 0.00 H new ATOM 25 N ILE A 8 -6.833 -1.322 -2.352 1.00 0.00 N ATOM 26 CA ILE A 8 -6.499 -2.083 -1.166 1.00 0.00 C ATOM 27 C ILE A 8 -6.207 -1.160 0.018 1.00 0.00 C ATOM 28 O ILE A 8 -6.036 0.047 -0.151 1.00 0.00 O ATOM 29 CB ILE A 8 -5.285 -2.996 -1.456 1.00 0.00 C ATOM 30 CG1 ILE A 8 -5.626 -4.448 -1.136 1.00 0.00 C ATOM 31 CG2 ILE A 8 -4.046 -2.544 -0.695 1.00 0.00 C ATOM 32 CD1 ILE A 8 -5.472 -5.374 -2.322 1.00 0.00 C ATOM 0 H ILE A 8 -6.063 -1.223 -3.014 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.356 -2.702 -0.899 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.054 -2.919 -2.519 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.983 -4.795 -0.327 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.652 -4.501 -0.773 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.215 -3.210 -0.925 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.788 -1.527 -0.991 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.247 -2.571 0.376 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.730 -6.391 -2.026 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.135 -5.051 -3.125 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.440 -5.349 -2.672 1.00 0.00 H new ATOM 44 N GLY A 9 -6.152 -1.739 1.213 1.00 0.00 N ATOM 45 CA GLY A 9 -5.882 -0.957 2.404 1.00 0.00 C ATOM 46 C GLY A 9 -4.463 -1.136 2.909 1.00 0.00 C ATOM 47 O GLY A 9 -3.548 -0.441 2.467 1.00 0.00 O ATOM 0 H GLY A 9 -6.290 -2.736 1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.057 0.097 2.190 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.582 -1.243 3.189 1.00 0.00 H new ATOM 51 N HIS A 10 -4.279 -2.071 3.837 1.00 0.00 N ATOM 52 CA HIS A 10 -2.961 -2.336 4.401 1.00 0.00 C ATOM 53 C HIS A 10 -2.824 -3.802 4.803 1.00 0.00 C ATOM 54 O HIS A 10 -3.654 -4.334 5.541 1.00 0.00 O ATOM 55 CB HIS A 10 -2.715 -1.439 5.616 1.00 0.00 C ATOM 56 CG HIS A 10 -3.678 -1.677 6.737 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.047 -1.588 6.586 1.00 0.00 N ATOM 58 CD2 HIS A 10 -3.464 -2.003 8.034 1.00 0.00 C ATOM 59 CE1 HIS A 10 -5.632 -1.849 7.742 1.00 0.00 C ATOM 60 NE2 HIS A 10 -4.695 -2.104 8.636 1.00 0.00 N ATOM 0 H HIS A 10 -5.025 -2.656 4.213 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.216 -2.116 3.636 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.700 -1.602 5.978 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.780 -0.396 5.307 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.505 -2.155 8.507 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.696 -1.853 7.924 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.858 -2.338 9.615 1.00 0.00 H new ATOM 69 N TYR A 11 -1.771 -4.449 4.313 1.00 0.00 N ATOM 70 CA TYR A 11 -1.522 -5.851 4.620 1.00 0.00 C ATOM 71 C TYR A 11 -2.664 -6.728 4.124 1.00 0.00 C ATOM 72 O TYR A 11 -3.336 -7.398 4.908 1.00 0.00 O ATOM 73 CB TYR A 11 -1.326 -6.038 6.124 1.00 0.00 C ATOM 74 CG TYR A 11 -0.071 -5.380 6.648 1.00 0.00 C ATOM 75 CD1 TYR A 11 0.039 -3.996 6.695 1.00 0.00 C ATOM 76 CD2 TYR A 11 1.004 -6.141 7.089 1.00 0.00 C ATOM 77 CE1 TYR A 11 1.186 -3.388 7.169 1.00 0.00 C ATOM 78 CE2 TYR A 11 2.154 -5.541 7.565 1.00 0.00 C ATOM 79 CZ TYR A 11 2.240 -4.164 7.603 1.00 0.00 C ATOM 80 OH TYR A 11 3.384 -3.562 8.076 1.00 0.00 O ATOM 0 H TYR A 11 -1.076 -4.023 3.700 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.611 -6.155 4.105 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.189 -5.630 6.650 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.291 -7.104 6.349 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.785 -3.386 6.356 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.940 -7.219 7.059 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.256 -2.311 7.199 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.981 -6.146 7.905 1.00 0.00 H new ATOM 0 HH TYR A 11 4.029 -4.250 8.343 1.00 0.00 H new ATOM 90 N GLN A 12 -2.876 -6.719 2.813 1.00 0.00 N ATOM 91 CA GLN A 12 -3.935 -7.516 2.204 1.00 0.00 C ATOM 92 C GLN A 12 -3.346 -8.640 1.360 1.00 0.00 C ATOM 93 O GLN A 12 -2.267 -8.496 0.788 1.00 0.00 O ATOM 94 CB GLN A 12 -4.834 -6.631 1.339 1.00 0.00 C ATOM 95 CG GLN A 12 -6.226 -7.205 1.124 1.00 0.00 C ATOM 96 CD GLN A 12 -7.295 -6.440 1.879 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.302 -6.411 3.110 1.00 0.00 O ATOM 98 NE2 GLN A 12 -8.208 -5.817 1.144 1.00 0.00 N ATOM 0 H GLN A 12 -2.329 -6.169 2.151 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.532 -7.957 3.002 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.922 -5.650 1.806 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.358 -6.481 0.370 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.459 -7.193 0.059 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.238 -8.248 1.441 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.164 -5.867 0.126 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.953 -5.288 1.597 1.00 0.00 H new ATOM 107 N LYS A 13 -4.059 -9.758 1.285 1.00 0.00 N ATOM 108 CA LYS A 13 -3.598 -10.903 0.510 1.00 0.00 C ATOM 109 C LYS A 13 -3.880 -10.703 -0.975 1.00 0.00 C ATOM 110 O LYS A 13 -5.022 -10.812 -1.419 1.00 0.00 O ATOM 111 CB LYS A 13 -4.273 -12.185 1.003 1.00 0.00 C ATOM 112 CG LYS A 13 -3.680 -12.727 2.292 1.00 0.00 C ATOM 113 CD LYS A 13 -4.728 -13.442 3.131 1.00 0.00 C ATOM 114 CE LYS A 13 -4.194 -13.792 4.510 1.00 0.00 C ATOM 115 NZ LYS A 13 -4.680 -15.121 4.973 1.00 0.00 N ATOM 0 H LYS A 13 -4.956 -9.896 1.750 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.520 -10.993 0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.335 -11.991 1.155 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.195 -12.948 0.228 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.868 -13.415 2.059 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.248 -11.908 2.868 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.609 -12.809 3.231 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.045 -14.352 2.621 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.104 -13.792 4.488 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.499 -13.026 5.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.293 -15.322 5.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.719 -15.114 5.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.368 -15.856 4.307 1.00 0.00 H new ATOM 129 N CYS A 14 -2.831 -10.410 -1.738 1.00 0.00 N ATOM 130 CA CYS A 14 -2.968 -10.194 -3.173 1.00 0.00 C ATOM 131 C CYS A 14 -2.612 -11.456 -3.955 1.00 0.00 C ATOM 132 O CYS A 14 -2.250 -11.388 -5.129 1.00 0.00 O ATOM 133 CB CYS A 14 -2.079 -9.032 -3.625 1.00 0.00 C ATOM 134 SG CYS A 14 -0.316 -9.238 -3.214 1.00 0.00 S ATOM 0 H CYS A 14 -1.878 -10.317 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.010 -9.946 -3.376 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.178 -8.912 -4.704 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.442 -8.112 -3.167 1.00 0.00 H new ATOM 139 N VAL A 15 -2.719 -12.607 -3.298 1.00 0.00 N ATOM 140 CA VAL A 15 -2.409 -13.881 -3.936 1.00 0.00 C ATOM 141 C VAL A 15 -3.683 -14.627 -4.321 1.00 0.00 C ATOM 142 O VAL A 15 -3.815 -15.114 -5.443 1.00 0.00 O ATOM 143 CB VAL A 15 -1.561 -14.781 -3.020 1.00 0.00 C ATOM 144 CG1 VAL A 15 -1.077 -16.010 -3.774 1.00 0.00 C ATOM 145 CG2 VAL A 15 -0.387 -14.002 -2.446 1.00 0.00 C ATOM 0 H VAL A 15 -3.018 -12.683 -2.326 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.837 -13.651 -4.835 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.186 -15.116 -2.192 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.479 -16.633 -3.109 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.935 -16.579 -4.131 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.469 -15.700 -4.624 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.202 -14.654 -1.801 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.239 -13.635 -3.260 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.759 -13.158 -1.866 1.00 0.00 H new ATOM 155 N ASN A 16 -4.618 -14.712 -3.380 1.00 0.00 N ATOM 156 CA ASN A 16 -5.883 -15.398 -3.621 1.00 0.00 C ATOM 157 C ASN A 16 -6.714 -14.657 -4.662 1.00 0.00 C ATOM 158 O ASN A 16 -7.460 -15.268 -5.426 1.00 0.00 O ATOM 159 CB ASN A 16 -6.674 -15.527 -2.317 1.00 0.00 C ATOM 160 CG ASN A 16 -5.824 -16.042 -1.173 1.00 0.00 C ATOM 161 OD1 ASN A 16 -4.820 -15.430 -0.806 1.00 0.00 O ATOM 162 ND2 ASN A 16 -6.224 -17.172 -0.601 1.00 0.00 N ATOM 0 H ASN A 16 -4.524 -14.315 -2.445 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.660 -16.394 -4.003 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.088 -14.555 -2.049 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.517 -16.201 -2.472 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.693 -17.566 0.175 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.062 -17.645 -0.938 1.00 0.00 H new ATOM 169 N ALA A 17 -6.579 -13.335 -4.688 1.00 0.00 N ATOM 170 CA ALA A 17 -7.315 -12.508 -5.636 1.00 0.00 C ATOM 171 C ALA A 17 -6.393 -11.507 -6.322 1.00 0.00 C ATOM 172 O ALA A 17 -5.178 -11.525 -6.118 1.00 0.00 O ATOM 173 CB ALA A 17 -8.454 -11.786 -4.933 1.00 0.00 C ATOM 0 H ALA A 17 -5.965 -12.813 -4.062 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.733 -13.161 -6.403 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.995 -11.172 -5.653 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.134 -12.517 -4.496 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.050 -11.150 -4.145 1.00 0.00 H new ATOM 179 N ASP A 18 -6.976 -10.631 -7.134 1.00 0.00 N ATOM 180 CA ASP A 18 -6.205 -9.621 -7.848 1.00 0.00 C ATOM 181 C ASP A 18 -6.774 -8.227 -7.604 1.00 0.00 C ATOM 182 O ASP A 18 -7.579 -7.728 -8.392 1.00 0.00 O ATOM 183 CB ASP A 18 -6.192 -9.924 -9.348 1.00 0.00 C ATOM 184 CG ASP A 18 -5.046 -10.832 -9.745 1.00 0.00 C ATOM 185 OD1 ASP A 18 -3.879 -10.397 -9.640 1.00 0.00 O ATOM 186 OD2 ASP A 18 -5.314 -11.979 -10.162 1.00 0.00 O ATOM 0 H ASP A 18 -7.980 -10.601 -7.314 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.183 -9.647 -7.470 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -7.136 -10.391 -9.630 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.120 -8.989 -9.904 1.00 0.00 H new ATOM 191 N LYS A 19 -6.352 -7.604 -6.510 1.00 0.00 N ATOM 192 CA LYS A 19 -6.820 -6.267 -6.162 1.00 0.00 C ATOM 193 C LYS A 19 -5.670 -5.263 -6.190 1.00 0.00 C ATOM 194 O LYS A 19 -4.559 -5.569 -5.754 1.00 0.00 O ATOM 195 CB LYS A 19 -7.471 -6.275 -4.778 1.00 0.00 C ATOM 196 CG LYS A 19 -8.774 -7.056 -4.721 1.00 0.00 C ATOM 197 CD LYS A 19 -9.677 -6.553 -3.607 1.00 0.00 C ATOM 198 CE LYS A 19 -11.136 -6.871 -3.887 1.00 0.00 C ATOM 199 NZ LYS A 19 -11.953 -6.873 -2.642 1.00 0.00 N ATOM 0 H LYS A 19 -5.686 -8.003 -5.848 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.561 -5.965 -6.902 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.771 -6.700 -4.059 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.660 -5.247 -4.469 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.292 -6.972 -5.676 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.559 -8.113 -4.567 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.379 -7.008 -2.662 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.553 -5.476 -3.495 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.540 -6.138 -4.585 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.209 -7.845 -4.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.942 -7.094 -2.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.584 -7.590 -1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.905 -5.936 -2.194 1.00 0.00 H new ATOM 213 N PRO A 20 -5.918 -4.044 -6.703 1.00 0.00 N ATOM 214 CA PRO A 20 -4.894 -2.999 -6.781 1.00 0.00 C ATOM 215 C PRO A 20 -4.602 -2.373 -5.421 1.00 0.00 C ATOM 216 O PRO A 20 -5.502 -2.202 -4.600 1.00 0.00 O ATOM 217 CB PRO A 20 -5.517 -1.968 -7.722 1.00 0.00 C ATOM 218 CG PRO A 20 -6.986 -2.128 -7.531 1.00 0.00 C ATOM 219 CD PRO A 20 -7.213 -3.590 -7.246 1.00 0.00 C ATOM 0 HA PRO A 20 -3.936 -3.388 -7.126 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.192 -0.957 -7.474 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.229 -2.151 -8.757 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.341 -1.510 -6.706 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.531 -1.815 -8.421 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -8.022 -3.738 -6.530 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.483 -4.137 -8.149 1.00 0.00 H new ATOM 227 N CYS A 21 -3.338 -2.033 -5.191 1.00 0.00 N ATOM 228 CA CYS A 21 -2.928 -1.427 -3.929 1.00 0.00 C ATOM 229 C CYS A 21 -2.866 0.093 -4.052 1.00 0.00 C ATOM 230 O CYS A 21 -1.943 0.641 -4.653 1.00 0.00 O ATOM 231 CB CYS A 21 -1.567 -1.973 -3.495 1.00 0.00 C ATOM 232 SG CYS A 21 -1.566 -3.759 -3.128 1.00 0.00 S ATOM 0 H CYS A 21 -2.581 -2.167 -5.861 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.670 -1.682 -3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.840 -1.774 -4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.235 -1.431 -2.610 1.00 0.00 H new ATOM 237 N CYS A 22 -3.858 0.767 -3.478 1.00 0.00 N ATOM 238 CA CYS A 22 -3.920 2.224 -3.522 1.00 0.00 C ATOM 239 C CYS A 22 -2.670 2.843 -2.901 1.00 0.00 C ATOM 240 O CYS A 22 -1.772 2.133 -2.449 1.00 0.00 O ATOM 241 CB CYS A 22 -5.169 2.724 -2.793 1.00 0.00 C ATOM 242 SG CYS A 22 -6.255 3.772 -3.814 1.00 0.00 S ATOM 0 H CYS A 22 -4.630 0.327 -2.977 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.971 2.529 -4.567 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.739 1.865 -2.439 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.862 3.287 -1.912 1.00 0.00 H new ATOM 247 N SER A 23 -2.622 4.171 -2.884 1.00 0.00 N ATOM 248 CA SER A 23 -1.485 4.887 -2.319 1.00 0.00 C ATOM 249 C SER A 23 -1.950 6.079 -1.489 1.00 0.00 C ATOM 250 O SER A 23 -3.138 6.405 -1.465 1.00 0.00 O ATOM 251 CB SER A 23 -0.550 5.361 -3.434 1.00 0.00 C ATOM 252 OG SER A 23 0.808 5.243 -3.046 1.00 0.00 O ATOM 0 H SER A 23 -3.357 4.773 -3.255 1.00 0.00 H new ATOM 0 HA SER A 23 -0.944 4.202 -1.666 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.726 4.773 -4.335 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.772 6.399 -3.682 1.00 0.00 H new ATOM 0 HG SER A 23 0.872 5.266 -2.068 1.00 0.00 H new ATOM 258 N LYS A 24 -1.010 6.726 -0.809 1.00 0.00 N ATOM 259 CA LYS A 24 -1.326 7.882 0.021 1.00 0.00 C ATOM 260 C LYS A 24 -0.191 8.902 -0.011 1.00 0.00 C ATOM 261 O LYS A 24 0.861 8.694 0.592 1.00 0.00 O ATOM 262 CB LYS A 24 -1.591 7.443 1.463 1.00 0.00 C ATOM 263 CG LYS A 24 -2.707 6.419 1.591 1.00 0.00 C ATOM 264 CD LYS A 24 -4.064 7.034 1.289 1.00 0.00 C ATOM 265 CE LYS A 24 -5.139 5.968 1.148 1.00 0.00 C ATOM 266 NZ LYS A 24 -6.439 6.411 1.724 1.00 0.00 N ATOM 0 H LYS A 24 -0.023 6.469 -0.816 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.224 8.352 -0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.675 7.025 1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.843 8.319 2.060 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.522 5.590 0.908 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.710 6.006 2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.337 7.725 2.087 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.004 7.616 0.369 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.273 5.725 0.094 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.813 5.055 1.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.145 5.656 1.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.318 6.619 2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.763 7.267 1.231 1.00 0.00 H new ATOM 280 N THR A 25 -0.414 10.004 -0.720 1.00 0.00 N ATOM 281 CA THR A 25 0.589 11.055 -0.831 1.00 0.00 C ATOM 282 C THR A 25 -0.031 12.427 -0.585 1.00 0.00 C ATOM 283 O THR A 25 -0.982 12.820 -1.261 1.00 0.00 O ATOM 284 CB THR A 25 1.246 11.021 -2.212 1.00 0.00 C ATOM 285 OG1 THR A 25 2.024 12.185 -2.427 1.00 0.00 O ATOM 286 CG2 THR A 25 0.249 10.918 -3.345 1.00 0.00 C ATOM 0 H THR A 25 -1.280 10.191 -1.226 1.00 0.00 H new ATOM 0 HA THR A 25 1.349 10.877 -0.071 1.00 0.00 H new ATOM 0 HB THR A 25 1.868 10.126 -2.214 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.437 12.143 -3.315 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.780 10.898 -4.297 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.333 10.003 -3.235 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.420 11.778 -3.321 1.00 0.00 H new ATOM 294 N VAL A 26 0.513 13.151 0.388 1.00 0.00 N ATOM 295 CA VAL A 26 0.012 14.478 0.724 1.00 0.00 C ATOM 296 C VAL A 26 0.355 15.488 -0.366 1.00 0.00 C ATOM 297 O VAL A 26 1.060 15.168 -1.323 1.00 0.00 O ATOM 298 CB VAL A 26 0.586 14.973 2.065 1.00 0.00 C ATOM 299 CG1 VAL A 26 0.094 14.101 3.210 1.00 0.00 C ATOM 300 CG2 VAL A 26 2.106 15.000 2.019 1.00 0.00 C ATOM 0 H VAL A 26 1.301 12.841 0.957 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.071 14.394 0.810 1.00 0.00 H new ATOM 0 HB VAL A 26 0.234 15.990 2.237 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.510 14.465 4.149 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.994 14.140 3.255 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.414 13.072 3.047 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.493 15.352 2.975 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.482 13.996 1.823 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.434 15.671 1.225 1.00 0.00 H new ATOM 310 N ARG A 27 -0.147 16.708 -0.214 1.00 0.00 N ATOM 311 CA ARG A 27 0.106 17.767 -1.185 1.00 0.00 C ATOM 312 C ARG A 27 -0.293 19.127 -0.623 1.00 0.00 C ATOM 313 O ARG A 27 -1.119 19.217 0.285 1.00 0.00 O ATOM 314 CB ARG A 27 -0.659 17.492 -2.481 1.00 0.00 C ATOM 315 CG ARG A 27 -2.153 17.311 -2.276 1.00 0.00 C ATOM 316 CD ARG A 27 -2.865 17.029 -3.590 1.00 0.00 C ATOM 317 NE ARG A 27 -4.191 16.450 -3.381 1.00 0.00 N ATOM 318 CZ ARG A 27 -5.265 17.161 -3.049 1.00 0.00 C ATOM 319 NH1 ARG A 27 -5.177 18.476 -2.884 1.00 0.00 N ATOM 320 NH2 ARG A 27 -6.433 16.556 -2.878 1.00 0.00 N ATOM 0 H ARG A 27 -0.732 16.989 0.573 1.00 0.00 H new ATOM 0 HA ARG A 27 1.175 17.783 -1.399 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.493 18.317 -3.174 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.253 16.595 -2.950 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.329 16.489 -1.582 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.570 18.209 -1.820 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.959 17.955 -4.157 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.262 16.347 -4.190 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.299 15.442 -3.496 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.281 18.947 -3.012 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.005 19.015 -2.629 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.507 15.546 -3.001 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.257 17.101 -2.623 1.00 0.00 H new ATOM 334 N TYR A 28 0.299 20.184 -1.172 1.00 0.00 N ATOM 335 CA TYR A 28 0.005 21.542 -0.726 1.00 0.00 C ATOM 336 C TYR A 28 0.421 21.740 0.728 1.00 0.00 C ATOM 337 O TYR A 28 0.247 20.851 1.561 1.00 0.00 O ATOM 338 CB TYR A 28 -1.487 21.846 -0.893 1.00 0.00 C ATOM 339 CG TYR A 28 -1.762 23.100 -1.693 1.00 0.00 C ATOM 340 CD1 TYR A 28 -1.280 24.333 -1.274 1.00 0.00 C ATOM 341 CD2 TYR A 28 -2.507 23.049 -2.865 1.00 0.00 C ATOM 342 CE1 TYR A 28 -1.530 25.481 -2.002 1.00 0.00 C ATOM 343 CE2 TYR A 28 -2.761 24.193 -3.597 1.00 0.00 C ATOM 344 CZ TYR A 28 -2.272 25.406 -3.162 1.00 0.00 C ATOM 345 OH TYR A 28 -2.523 26.546 -3.890 1.00 0.00 O ATOM 0 H TYR A 28 0.984 20.126 -1.925 1.00 0.00 H new ATOM 0 HA TYR A 28 0.578 22.233 -1.344 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.969 21.000 -1.382 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.942 21.946 0.093 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.701 24.396 -0.365 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.893 22.101 -3.209 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.146 26.432 -1.664 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.341 24.137 -4.507 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.058 26.319 -4.679 1.00 0.00 H new ATOM 355 N GLY A 29 0.970 22.914 1.027 1.00 0.00 N ATOM 356 CA GLY A 29 1.402 23.207 2.381 1.00 0.00 C ATOM 357 C GLY A 29 2.849 22.825 2.635 1.00 0.00 C ATOM 358 O GLY A 29 3.342 22.958 3.755 1.00 0.00 O ATOM 0 H GLY A 29 1.123 23.667 0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.273 24.272 2.576 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.762 22.674 3.084 1.00 0.00 H new ATOM 362 N ASP A 30 3.532 22.348 1.597 1.00 0.00 N ATOM 363 CA ASP A 30 4.930 21.949 1.723 1.00 0.00 C ATOM 364 C ASP A 30 5.091 20.848 2.769 1.00 0.00 C ATOM 365 O ASP A 30 5.032 21.108 3.970 1.00 0.00 O ATOM 366 CB ASP A 30 5.795 23.155 2.093 1.00 0.00 C ATOM 367 CG ASP A 30 7.029 23.273 1.220 1.00 0.00 C ATOM 368 OD1 ASP A 30 6.888 23.191 -0.019 1.00 0.00 O ATOM 369 OD2 ASP A 30 8.134 23.445 1.774 1.00 0.00 O ATOM 0 H ASP A 30 3.141 22.229 0.662 1.00 0.00 H new ATOM 0 HA ASP A 30 5.259 21.558 0.760 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.202 24.065 2.003 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.098 23.074 3.137 1.00 0.00 H new ATOM 374 N SER A 31 5.293 19.621 2.302 1.00 0.00 N ATOM 375 CA SER A 31 5.462 18.482 3.196 1.00 0.00 C ATOM 376 C SER A 31 5.876 17.237 2.419 1.00 0.00 C ATOM 377 O SER A 31 5.180 16.809 1.498 1.00 0.00 O ATOM 378 CB SER A 31 4.166 18.212 3.964 1.00 0.00 C ATOM 379 OG SER A 31 4.413 17.429 5.120 1.00 0.00 O ATOM 0 H SER A 31 5.344 19.390 1.310 1.00 0.00 H new ATOM 0 HA SER A 31 6.253 18.724 3.906 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.707 19.157 4.252 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.456 17.697 3.317 1.00 0.00 H new ATOM 0 HG SER A 31 3.570 17.271 5.595 1.00 0.00 H new ATOM 385 N LYS A 32 7.011 16.660 2.797 1.00 0.00 N ATOM 386 CA LYS A 32 7.517 15.463 2.135 1.00 0.00 C ATOM 387 C LYS A 32 7.008 14.203 2.827 1.00 0.00 C ATOM 388 O LYS A 32 7.655 13.674 3.731 1.00 0.00 O ATOM 389 CB LYS A 32 9.047 15.470 2.124 1.00 0.00 C ATOM 390 CG LYS A 32 9.649 14.813 0.893 1.00 0.00 C ATOM 391 CD LYS A 32 10.967 14.126 1.215 1.00 0.00 C ATOM 392 CE LYS A 32 10.758 12.907 2.100 1.00 0.00 C ATOM 393 NZ LYS A 32 11.145 13.173 3.513 1.00 0.00 N ATOM 0 H LYS A 32 7.598 17.001 3.558 1.00 0.00 H new ATOM 0 HA LYS A 32 7.153 15.464 1.108 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.398 16.500 2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.411 14.957 3.014 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.947 14.084 0.489 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.809 15.564 0.120 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.457 13.825 0.289 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.633 14.830 1.714 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.711 12.605 2.061 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.345 12.073 1.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.062 12.724 3.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.221 14.199 3.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.422 12.782 4.150 1.00 0.00 H new ATOM 407 N ASN A 33 5.844 13.727 2.398 1.00 0.00 N ATOM 408 CA ASN A 33 5.248 12.529 2.978 1.00 0.00 C ATOM 409 C ASN A 33 4.539 11.701 1.910 1.00 0.00 C ATOM 410 O ASN A 33 3.591 12.166 1.278 1.00 0.00 O ATOM 411 CB ASN A 33 4.260 12.909 4.083 1.00 0.00 C ATOM 412 CG ASN A 33 3.898 11.729 4.963 1.00 0.00 C ATOM 413 OD1 ASN A 33 3.450 10.691 4.477 1.00 0.00 O ATOM 414 ND2 ASN A 33 4.093 11.883 6.268 1.00 0.00 N ATOM 0 H ASN A 33 5.295 14.152 1.651 1.00 0.00 H new ATOM 0 HA ASN A 33 6.049 11.927 3.407 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.692 13.699 4.698 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.354 13.315 3.633 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.869 11.123 6.910 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.467 12.761 6.628 1.00 0.00 H new ATOM 421 N VAL A 34 5.006 10.473 1.715 1.00 0.00 N ATOM 422 CA VAL A 34 4.417 9.578 0.726 1.00 0.00 C ATOM 423 C VAL A 34 4.389 8.140 1.235 1.00 0.00 C ATOM 424 O VAL A 34 5.354 7.664 1.833 1.00 0.00 O ATOM 425 CB VAL A 34 5.189 9.631 -0.608 1.00 0.00 C ATOM 426 CG1 VAL A 34 6.630 9.183 -0.415 1.00 0.00 C ATOM 427 CG2 VAL A 34 4.495 8.783 -1.663 1.00 0.00 C ATOM 0 H VAL A 34 5.791 10.074 2.229 1.00 0.00 H new ATOM 0 HA VAL A 34 3.395 9.917 0.557 1.00 0.00 H new ATOM 0 HB VAL A 34 5.200 10.664 -0.956 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.156 9.228 -1.369 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.122 9.840 0.302 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.646 8.160 -0.040 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.055 8.834 -2.597 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.447 7.748 -1.324 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.485 9.159 -1.825 1.00 0.00 H new ATOM 437 N ARG A 35 3.277 7.453 0.994 1.00 0.00 N ATOM 438 CA ARG A 35 3.124 6.069 1.430 1.00 0.00 C ATOM 439 C ARG A 35 2.794 5.158 0.252 1.00 0.00 C ATOM 440 O ARG A 35 1.849 5.409 -0.494 1.00 0.00 O ATOM 441 CB ARG A 35 2.028 5.965 2.492 1.00 0.00 C ATOM 442 CG ARG A 35 2.036 4.645 3.245 1.00 0.00 C ATOM 443 CD ARG A 35 2.761 4.769 4.576 1.00 0.00 C ATOM 444 NE ARG A 35 2.087 5.697 5.481 1.00 0.00 N ATOM 445 CZ ARG A 35 2.290 5.727 6.797 1.00 0.00 C ATOM 446 NH1 ARG A 35 3.142 4.883 7.364 1.00 0.00 N ATOM 447 NH2 ARG A 35 1.636 6.604 7.548 1.00 0.00 N ATOM 0 H ARG A 35 2.469 7.831 0.500 1.00 0.00 H new ATOM 0 HA ARG A 35 4.071 5.745 1.861 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.145 6.781 3.205 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.057 6.096 2.014 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.011 4.316 3.417 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.518 3.880 2.636 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.827 3.788 5.046 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.782 5.109 4.403 1.00 0.00 H new ATOM 0 HE ARG A 35 1.423 6.360 5.082 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.646 4.206 6.792 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.293 4.911 8.372 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.979 7.254 7.117 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.791 6.628 8.556 1.00 0.00 H new ATOM 461 N LYS A 36 3.580 4.098 0.094 1.00 0.00 N ATOM 462 CA LYS A 36 3.375 3.145 -0.991 1.00 0.00 C ATOM 463 C LYS A 36 2.998 1.773 -0.439 1.00 0.00 C ATOM 464 O LYS A 36 3.266 1.466 0.721 1.00 0.00 O ATOM 465 CB LYS A 36 4.639 3.035 -1.845 1.00 0.00 C ATOM 466 CG LYS A 36 4.399 2.416 -3.213 1.00 0.00 C ATOM 467 CD LYS A 36 3.504 3.294 -4.075 1.00 0.00 C ATOM 468 CE LYS A 36 4.232 3.798 -5.314 1.00 0.00 C ATOM 469 NZ LYS A 36 4.257 5.285 -5.375 1.00 0.00 N ATOM 0 H LYS A 36 4.366 3.877 0.705 1.00 0.00 H new ATOM 0 HA LYS A 36 2.556 3.506 -1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.067 4.029 -1.976 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.378 2.438 -1.310 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.354 2.263 -3.716 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.941 1.434 -3.094 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.622 2.729 -4.376 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.154 4.143 -3.488 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.253 3.417 -5.315 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.744 3.406 -6.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.761 5.589 -6.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.283 5.648 -5.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.745 5.659 -4.536 1.00 0.00 H new ATOM 483 N PHE A 37 2.374 0.951 -1.277 1.00 0.00 N ATOM 484 CA PHE A 37 1.964 -0.388 -0.869 1.00 0.00 C ATOM 485 C PHE A 37 2.410 -1.428 -1.892 1.00 0.00 C ATOM 486 O PHE A 37 1.935 -1.440 -3.027 1.00 0.00 O ATOM 487 CB PHE A 37 0.445 -0.447 -0.689 1.00 0.00 C ATOM 488 CG PHE A 37 -0.010 -0.086 0.697 1.00 0.00 C ATOM 489 CD1 PHE A 37 0.182 -0.962 1.753 1.00 0.00 C ATOM 490 CD2 PHE A 37 -0.627 1.129 0.943 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.234 -0.633 3.030 1.00 0.00 C ATOM 492 CE2 PHE A 37 -1.045 1.464 2.217 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.849 0.582 3.262 1.00 0.00 C ATOM 0 H PHE A 37 2.142 1.188 -2.241 1.00 0.00 H new ATOM 0 HA PHE A 37 2.443 -0.614 0.084 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.024 0.229 -1.404 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.098 -1.453 -0.926 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.662 -1.913 1.577 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.783 1.823 0.130 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.078 -1.325 3.845 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.525 2.415 2.396 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.176 0.842 4.258 1.00 0.00 H new ATOM 503 N ILE A 38 3.326 -2.301 -1.482 1.00 0.00 N ATOM 504 CA ILE A 38 3.837 -3.344 -2.363 1.00 0.00 C ATOM 505 C ILE A 38 3.449 -4.730 -1.859 1.00 0.00 C ATOM 506 O ILE A 38 3.232 -4.928 -0.664 1.00 0.00 O ATOM 507 CB ILE A 38 5.372 -3.266 -2.502 1.00 0.00 C ATOM 508 CG1 ILE A 38 6.053 -3.455 -1.143 1.00 0.00 C ATOM 509 CG2 ILE A 38 5.778 -1.937 -3.120 1.00 0.00 C ATOM 510 CD1 ILE A 38 6.158 -4.900 -0.708 1.00 0.00 C ATOM 0 H ILE A 38 3.729 -2.306 -0.545 1.00 0.00 H new ATOM 0 HA ILE A 38 3.386 -3.179 -3.341 1.00 0.00 H new ATOM 0 HB ILE A 38 5.698 -4.072 -3.159 1.00 0.00 H new ATOM 0 HG12 ILE A 38 7.054 -3.025 -1.186 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.498 -2.898 -0.388 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.863 -1.895 -3.212 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.326 -1.842 -4.107 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.436 -1.120 -2.484 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.651 -4.953 0.263 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.160 -5.330 -0.632 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.739 -5.459 -1.441 1.00 0.00 H new ATOM 522 N CYS A 39 3.365 -5.687 -2.779 1.00 0.00 N ATOM 523 CA CYS A 39 3.004 -7.056 -2.428 1.00 0.00 C ATOM 524 C CYS A 39 4.238 -7.860 -2.031 1.00 0.00 C ATOM 525 O CYS A 39 5.093 -8.157 -2.865 1.00 0.00 O ATOM 526 CB CYS A 39 2.294 -7.737 -3.600 1.00 0.00 C ATOM 527 SG CYS A 39 0.499 -7.432 -3.659 1.00 0.00 S ATOM 0 H CYS A 39 3.542 -5.539 -3.773 1.00 0.00 H new ATOM 0 HA CYS A 39 2.327 -7.018 -1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.741 -7.392 -4.532 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.468 -8.811 -3.542 1.00 0.00 H new ATOM 532 N ASP A 40 4.325 -8.208 -0.751 1.00 0.00 N ATOM 533 CA ASP A 40 5.455 -8.978 -0.243 1.00 0.00 C ATOM 534 C ASP A 40 5.181 -10.475 -0.345 1.00 0.00 C ATOM 535 O ASP A 40 4.377 -11.021 0.409 1.00 0.00 O ATOM 536 CB ASP A 40 5.745 -8.598 1.211 1.00 0.00 C ATOM 537 CG ASP A 40 7.229 -8.577 1.517 1.00 0.00 C ATOM 538 OD1 ASP A 40 8.003 -8.076 0.673 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.619 -9.060 2.601 1.00 0.00 O ATOM 0 H ASP A 40 3.627 -7.969 -0.047 1.00 0.00 H new ATOM 0 HA ASP A 40 6.327 -8.744 -0.853 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.320 -7.616 1.419 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.250 -9.307 1.875 1.00 0.00 H new ATOM 544 N ARG A 41 5.855 -11.132 -1.284 1.00 0.00 N ATOM 545 CA ARG A 41 5.685 -12.566 -1.486 1.00 0.00 C ATOM 546 C ARG A 41 6.828 -13.350 -0.850 1.00 0.00 C ATOM 547 O ARG A 41 7.130 -14.470 -1.261 1.00 0.00 O ATOM 548 CB ARG A 41 5.606 -12.885 -2.978 1.00 0.00 C ATOM 549 CG ARG A 41 4.311 -12.423 -3.631 1.00 0.00 C ATOM 550 CD ARG A 41 3.707 -13.511 -4.504 1.00 0.00 C ATOM 551 NE ARG A 41 4.572 -13.852 -5.631 1.00 0.00 N ATOM 552 CZ ARG A 41 4.414 -14.937 -6.385 1.00 0.00 C ATOM 553 NH1 ARG A 41 3.425 -15.788 -6.138 1.00 0.00 N ATOM 554 NH2 ARG A 41 5.245 -15.172 -7.391 1.00 0.00 N ATOM 0 H ARG A 41 6.524 -10.694 -1.917 1.00 0.00 H new ATOM 0 HA ARG A 41 4.754 -12.864 -1.005 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.448 -12.415 -3.487 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.710 -13.961 -3.117 1.00 0.00 H new ATOM 0 HG2 ARG A 41 3.596 -12.135 -2.860 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.503 -11.536 -4.235 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.529 -14.402 -3.902 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.738 -13.180 -4.878 1.00 0.00 H new ATOM 0 HE ARG A 41 5.342 -13.221 -5.853 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.781 -15.612 -5.367 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.309 -16.618 -6.720 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.005 -14.521 -7.587 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.124 -16.004 -7.969 1.00 0.00 H new ATOM 568 N ASP A 42 7.463 -12.757 0.155 1.00 0.00 N ATOM 569 CA ASP A 42 8.572 -13.402 0.847 1.00 0.00 C ATOM 570 C ASP A 42 8.072 -14.205 2.044 1.00 0.00 C ATOM 571 O ASP A 42 8.580 -14.063 3.157 1.00 0.00 O ATOM 572 CB ASP A 42 9.592 -12.357 1.303 1.00 0.00 C ATOM 573 CG ASP A 42 11.022 -12.828 1.125 1.00 0.00 C ATOM 574 OD1 ASP A 42 11.468 -12.946 -0.035 1.00 0.00 O ATOM 575 OD2 ASP A 42 11.695 -13.080 2.146 1.00 0.00 O ATOM 0 H ASP A 42 7.228 -11.830 0.509 1.00 0.00 H new ATOM 0 HA ASP A 42 9.055 -14.088 0.151 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.443 -11.437 0.738 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.419 -12.118 2.352 1.00 0.00 H new ATOM 580 N GLY A 43 7.072 -15.048 1.808 1.00 0.00 N ATOM 581 CA GLY A 43 6.519 -15.861 2.876 1.00 0.00 C ATOM 582 C GLY A 43 5.051 -16.176 2.665 1.00 0.00 C ATOM 583 O GLY A 43 4.580 -17.249 3.042 1.00 0.00 O ATOM 0 H GLY A 43 6.635 -15.183 0.896 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.081 -16.792 2.947 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.643 -15.341 3.826 1.00 0.00 H new ATOM 587 N GLU A 44 4.327 -15.239 2.064 1.00 0.00 N ATOM 588 CA GLU A 44 2.903 -15.422 1.805 1.00 0.00 C ATOM 589 C GLU A 44 2.484 -14.702 0.526 1.00 0.00 C ATOM 590 O GLU A 44 2.179 -15.337 -0.483 1.00 0.00 O ATOM 591 CB GLU A 44 2.078 -14.908 2.987 1.00 0.00 C ATOM 592 CG GLU A 44 0.581 -15.110 2.819 1.00 0.00 C ATOM 593 CD GLU A 44 0.145 -16.527 3.138 1.00 0.00 C ATOM 594 OE1 GLU A 44 0.987 -17.444 3.040 1.00 0.00 O ATOM 595 OE2 GLU A 44 -1.039 -16.719 3.487 1.00 0.00 O ATOM 0 H GLU A 44 4.702 -14.345 1.747 1.00 0.00 H new ATOM 0 HA GLU A 44 2.717 -16.488 1.677 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.405 -15.415 3.895 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.279 -13.846 3.125 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.049 -14.415 3.469 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.298 -14.869 1.794 1.00 0.00 H new ATOM 602 N GLY A 45 2.473 -13.374 0.576 1.00 0.00 N ATOM 603 CA GLY A 45 2.090 -12.591 -0.585 1.00 0.00 C ATOM 604 C GLY A 45 1.018 -11.567 -0.267 1.00 0.00 C ATOM 605 O GLY A 45 -0.065 -11.590 -0.852 1.00 0.00 O ATOM 0 H GLY A 45 2.722 -12.826 1.399 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.968 -12.082 -0.981 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.729 -13.259 -1.367 1.00 0.00 H new ATOM 609 N VAL A 46 1.320 -10.666 0.662 1.00 0.00 N ATOM 610 CA VAL A 46 0.372 -9.631 1.055 1.00 0.00 C ATOM 611 C VAL A 46 0.902 -8.241 0.717 1.00 0.00 C ATOM 612 O VAL A 46 2.112 -8.034 0.619 1.00 0.00 O ATOM 613 CB VAL A 46 0.058 -9.694 2.564 1.00 0.00 C ATOM 614 CG1 VAL A 46 -0.590 -11.022 2.920 1.00 0.00 C ATOM 615 CG2 VAL A 46 1.320 -9.471 3.383 1.00 0.00 C ATOM 0 H VAL A 46 2.212 -10.632 1.156 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.544 -9.816 0.493 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.647 -8.897 2.803 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -0.804 -11.048 3.988 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -1.519 -11.135 2.361 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.088 -11.837 2.666 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.078 -9.519 4.445 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.051 -10.243 3.142 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.737 -8.491 3.150 1.00 0.00 H new ATOM 625 N CYS A 47 -0.011 -7.290 0.547 1.00 0.00 N ATOM 626 CA CYS A 47 0.365 -5.919 0.229 1.00 0.00 C ATOM 627 C CYS A 47 0.588 -5.117 1.505 1.00 0.00 C ATOM 628 O CYS A 47 -0.346 -4.889 2.274 1.00 0.00 O ATOM 629 CB CYS A 47 -0.716 -5.253 -0.626 1.00 0.00 C ATOM 630 SG CYS A 47 -0.083 -3.973 -1.759 1.00 0.00 S ATOM 0 H CYS A 47 -1.016 -7.445 0.624 1.00 0.00 H new ATOM 0 HA CYS A 47 1.296 -5.942 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.227 -6.019 -1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.460 -4.805 0.032 1.00 0.00 H new ATOM 635 N VAL A 48 1.832 -4.699 1.724 1.00 0.00 N ATOM 636 CA VAL A 48 2.185 -3.926 2.911 1.00 0.00 C ATOM 637 C VAL A 48 2.839 -2.600 2.531 1.00 0.00 C ATOM 638 O VAL A 48 3.283 -2.420 1.397 1.00 0.00 O ATOM 639 CB VAL A 48 3.141 -4.717 3.826 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.463 -5.972 4.349 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.426 -5.063 3.087 1.00 0.00 C ATOM 0 H VAL A 48 2.613 -4.883 1.094 1.00 0.00 H new ATOM 0 HA VAL A 48 1.258 -3.726 3.449 1.00 0.00 H new ATOM 0 HB VAL A 48 3.399 -4.090 4.679 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.153 -6.517 4.993 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.576 -5.696 4.919 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.172 -6.605 3.510 1.00 0.00 H new ATOM 0 HG21 VAL A 48 5.088 -5.621 3.749 1.00 0.00 H new ATOM 0 HG22 VAL A 48 4.191 -5.670 2.213 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.921 -4.146 2.769 1.00 0.00 H new ATOM 651 N PRO A 49 2.909 -1.647 3.479 1.00 0.00 N ATOM 652 CA PRO A 49 3.513 -0.333 3.234 1.00 0.00 C ATOM 653 C PRO A 49 4.931 -0.438 2.686 1.00 0.00 C ATOM 654 O PRO A 49 5.630 -1.419 2.933 1.00 0.00 O ATOM 655 CB PRO A 49 3.527 0.317 4.620 1.00 0.00 C ATOM 656 CG PRO A 49 2.429 -0.359 5.365 1.00 0.00 C ATOM 657 CD PRO A 49 2.404 -1.774 4.860 1.00 0.00 C ATOM 0 HA PRO A 49 2.959 0.234 2.486 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.488 0.174 5.115 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.358 1.392 4.555 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.610 -0.330 6.440 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.474 0.136 5.189 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.036 -2.428 5.461 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.398 -2.193 4.884 1.00 0.00 H new ATOM 665 N PHE A 50 5.349 0.580 1.940 1.00 0.00 N ATOM 666 CA PHE A 50 6.685 0.602 1.356 1.00 0.00 C ATOM 667 C PHE A 50 7.095 2.024 0.984 1.00 0.00 C ATOM 668 O PHE A 50 6.291 2.954 1.061 1.00 0.00 O ATOM 669 CB PHE A 50 6.738 -0.298 0.121 1.00 0.00 C ATOM 670 CG PHE A 50 7.913 -1.233 0.114 1.00 0.00 C ATOM 671 CD1 PHE A 50 7.989 -2.277 1.022 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.940 -1.068 -0.801 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.069 -3.139 1.018 1.00 0.00 C ATOM 674 CE2 PHE A 50 10.023 -1.928 -0.810 1.00 0.00 C ATOM 675 CZ PHE A 50 10.087 -2.964 0.101 1.00 0.00 C ATOM 0 H PHE A 50 4.782 1.400 1.726 1.00 0.00 H new ATOM 0 HA PHE A 50 7.386 0.226 2.101 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.819 -0.881 0.066 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.774 0.325 -0.772 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.195 -2.419 1.741 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.894 -0.259 -1.515 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.117 -3.949 1.731 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.818 -1.790 -1.528 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.932 -3.637 0.096 1.00 0.00 H new ATOM 685 N ASP A 51 8.351 2.185 0.579 1.00 0.00 N ATOM 686 CA ASP A 51 8.869 3.493 0.194 1.00 0.00 C ATOM 687 C ASP A 51 8.768 4.481 1.350 1.00 0.00 C ATOM 688 O ASP A 51 7.676 4.916 1.716 1.00 0.00 O ATOM 689 CB ASP A 51 8.106 4.029 -1.019 1.00 0.00 C ATOM 690 CG ASP A 51 8.916 5.033 -1.815 1.00 0.00 C ATOM 691 OD1 ASP A 51 9.202 6.124 -1.278 1.00 0.00 O ATOM 692 OD2 ASP A 51 9.264 4.730 -2.975 1.00 0.00 O ATOM 0 H ASP A 51 9.029 1.426 0.509 1.00 0.00 H new ATOM 0 HA ASP A 51 9.921 3.377 -0.068 1.00 0.00 H new ATOM 0 HB2 ASP A 51 7.827 3.197 -1.666 1.00 0.00 H new ATOM 0 HB3 ASP A 51 7.180 4.497 -0.684 1.00 0.00 H new ATOM 697 N GLY A 52 9.915 4.832 1.924 1.00 0.00 N ATOM 698 CA GLY A 52 9.933 5.766 3.034 1.00 0.00 C ATOM 699 C GLY A 52 9.480 5.131 4.334 1.00 0.00 C ATOM 700 O GLY A 52 9.472 5.780 5.380 1.00 0.00 O ATOM 0 H GLY A 52 10.832 4.486 1.640 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.942 6.159 3.158 1.00 0.00 H new ATOM 0 HA3 GLY A 52 9.287 6.613 2.803 1.00 0.00 H new