USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 139 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.0752 X(o=0.075,f=-0.35) USER MOD Single : A 12 HIS : no HE2:sc= -1.4! C(o=-1.4!,f=-7.8!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -33:sc= 0.167 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.0982 X(o=0.098,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -0.908 5.437 0.012 1.00 0.00 N ATOM 11 CA CYS A 2 -1.073 4.934 -1.352 1.00 0.00 C ATOM 12 C CYS A 2 -2.405 4.181 -1.472 1.00 0.00 C ATOM 13 O CYS A 2 -3.257 4.629 -2.238 1.00 0.00 O ATOM 14 CB CYS A 2 0.116 3.994 -1.705 1.00 0.00 C ATOM 15 SG CYS A 2 -0.139 3.182 -3.311 1.00 0.00 S ATOM 0 HA CYS A 2 -1.083 5.770 -2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.042 4.568 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.229 3.239 -0.927 1.00 0.00 H new ATOM 20 N CYS A 3 -2.653 3.095 -0.716 1.00 0.00 N ATOM 21 CA CYS A 3 -3.991 2.566 -0.586 1.00 0.00 C ATOM 22 C CYS A 3 -4.872 3.542 0.194 1.00 0.00 C ATOM 23 O CYS A 3 -6.085 3.366 0.179 1.00 0.00 O ATOM 24 CB CYS A 3 -3.905 1.213 0.116 1.00 0.00 C ATOM 25 SG CYS A 3 -3.627 -0.109 -1.082 1.00 0.00 S ATOM 0 H CYS A 3 -1.940 2.582 -0.197 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.444 2.434 -1.568 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.095 1.227 0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.826 1.024 0.667 1.00 0.00 H new ATOM 30 N GLY A 4 -4.285 4.581 0.818 1.00 0.00 N ATOM 31 CA GLY A 4 -5.036 5.724 1.343 1.00 0.00 C ATOM 32 C GLY A 4 -6.243 5.274 2.177 1.00 0.00 C ATOM 33 O GLY A 4 -6.078 4.511 3.127 1.00 0.00 O ATOM 0 H GLY A 4 -3.278 4.646 0.969 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.379 6.341 1.957 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.377 6.347 0.516 1.00 0.00 H new ATOM 37 N SER A 5 -7.445 5.734 1.805 1.00 0.00 N ATOM 38 CA SER A 5 -8.714 5.348 2.415 1.00 0.00 C ATOM 39 C SER A 5 -9.554 4.517 1.429 1.00 0.00 C ATOM 40 O SER A 5 -10.780 4.602 1.444 1.00 0.00 O ATOM 41 CB SER A 5 -9.457 6.626 2.827 1.00 0.00 C ATOM 42 OG SER A 5 -8.645 7.400 3.686 1.00 0.00 O ATOM 0 H SER A 5 -7.559 6.406 1.046 1.00 0.00 H new ATOM 0 HA SER A 5 -8.535 4.728 3.294 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.720 7.205 1.942 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.390 6.369 3.329 1.00 0.00 H new ATOM 0 HG SER A 5 -9.125 8.215 3.943 1.00 0.00 H new ATOM 48 N TYR A 6 -8.899 3.712 0.581 1.00 0.00 N ATOM 49 CA TYR A 6 -9.543 2.813 -0.377 1.00 0.00 C ATOM 50 C TYR A 6 -9.706 1.431 0.278 1.00 0.00 C ATOM 51 O TYR A 6 -8.915 1.112 1.166 1.00 0.00 O ATOM 52 CB TYR A 6 -8.686 2.713 -1.657 1.00 0.00 C ATOM 53 CG TYR A 6 -8.263 4.062 -2.223 1.00 0.00 C ATOM 54 CD1 TYR A 6 -9.179 5.130 -2.301 1.00 0.00 C ATOM 55 CD2 TYR A 6 -6.944 4.249 -2.677 1.00 0.00 C ATOM 56 CE1 TYR A 6 -8.759 6.390 -2.760 1.00 0.00 C ATOM 57 CE2 TYR A 6 -6.523 5.509 -3.137 1.00 0.00 C ATOM 58 CZ TYR A 6 -7.429 6.583 -3.170 1.00 0.00 C ATOM 59 OH TYR A 6 -7.021 7.810 -3.603 1.00 0.00 O ATOM 0 H TYR A 6 -7.881 3.670 0.544 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.524 3.198 -0.654 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.794 2.125 -1.440 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -9.248 2.171 -2.417 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -10.207 4.980 -2.007 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.252 3.420 -2.672 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -9.459 7.211 -2.798 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.504 5.652 -3.465 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.073 7.772 -3.848 1.00 0.00 H new ATOM 69 N PRO A 7 -10.709 0.619 -0.122 1.00 0.00 N ATOM 70 CA PRO A 7 -10.993 -0.705 0.435 1.00 0.00 C ATOM 71 C PRO A 7 -9.738 -1.547 0.717 1.00 0.00 C ATOM 72 O PRO A 7 -9.135 -2.100 -0.200 1.00 0.00 O ATOM 73 CB PRO A 7 -11.900 -1.373 -0.600 1.00 0.00 C ATOM 74 CG PRO A 7 -12.746 -0.204 -1.086 1.00 0.00 C ATOM 75 CD PRO A 7 -11.760 0.964 -1.079 1.00 0.00 C ATOM 0 HA PRO A 7 -11.461 -0.615 1.415 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -11.329 -1.827 -1.410 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -12.510 -2.162 -0.159 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -13.149 -0.385 -2.082 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -13.595 -0.019 -0.427 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.342 1.124 -2.073 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.258 1.890 -0.790 1.00 0.00 H new ATOM 83 N ASN A 8 -9.368 -1.614 2.003 1.00 0.00 N ATOM 84 CA ASN A 8 -8.188 -2.257 2.565 1.00 0.00 C ATOM 85 C ASN A 8 -8.235 -3.783 2.385 1.00 0.00 C ATOM 86 O ASN A 8 -8.037 -4.232 1.261 1.00 0.00 O ATOM 87 CB ASN A 8 -8.076 -1.830 4.040 1.00 0.00 C ATOM 88 CG ASN A 8 -6.785 -2.395 4.627 1.00 0.00 C ATOM 89 OD1 ASN A 8 -6.805 -3.225 5.533 1.00 0.00 O ATOM 90 ND2 ASN A 8 -5.661 -1.984 4.044 1.00 0.00 N ATOM 0 H ASN A 8 -9.938 -1.182 2.731 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.292 -1.937 2.034 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.080 -0.743 4.118 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.936 -2.193 4.603 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.763 -2.361 4.346 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.698 -1.292 3.295 1.00 0.00 H new ATOM 97 N ALA A 9 -8.519 -4.563 3.445 1.00 0.00 N ATOM 98 CA ALA A 9 -8.095 -5.957 3.678 1.00 0.00 C ATOM 99 C ALA A 9 -7.655 -6.682 2.404 1.00 0.00 C ATOM 100 O ALA A 9 -8.381 -7.473 1.806 1.00 0.00 O ATOM 101 CB ALA A 9 -9.257 -6.702 4.300 1.00 0.00 C ATOM 0 H ALA A 9 -9.090 -4.212 4.214 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.225 -5.933 4.335 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.969 -7.737 4.483 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.529 -6.229 5.244 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.110 -6.677 3.622 1.00 0.00 H new ATOM 107 N ALA A 10 -6.410 -6.351 2.059 1.00 0.00 N ATOM 108 CA ALA A 10 -5.611 -6.692 0.880 1.00 0.00 C ATOM 109 C ALA A 10 -4.721 -5.497 0.542 1.00 0.00 C ATOM 110 O ALA A 10 -3.500 -5.603 0.440 1.00 0.00 O ATOM 111 CB ALA A 10 -6.496 -7.039 -0.329 1.00 0.00 C ATOM 0 H ALA A 10 -5.866 -5.757 2.685 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.010 -7.573 1.106 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.865 -7.286 -1.183 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.127 -7.894 -0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.124 -6.184 -0.578 1.00 0.00 H new ATOM 117 N CYS A 11 -5.382 -4.356 0.381 1.00 0.00 N ATOM 118 CA CYS A 11 -4.847 -3.060 -0.008 1.00 0.00 C ATOM 119 C CYS A 11 -4.232 -2.366 1.202 1.00 0.00 C ATOM 120 O CYS A 11 -4.661 -1.296 1.627 1.00 0.00 O ATOM 121 CB CYS A 11 -6.001 -2.235 -0.605 1.00 0.00 C ATOM 122 SG CYS A 11 -5.398 -0.927 -1.706 1.00 0.00 S ATOM 0 H CYS A 11 -6.390 -4.312 0.532 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.058 -3.171 -0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.671 -2.894 -1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.585 -1.791 0.201 1.00 0.00 H new ATOM 127 N HIS A 12 -3.168 -2.977 1.713 1.00 0.00 N ATOM 128 CA HIS A 12 -2.283 -2.384 2.709 1.00 0.00 C ATOM 129 C HIS A 12 -1.262 -1.522 1.951 1.00 0.00 C ATOM 130 O HIS A 12 -1.104 -1.699 0.742 1.00 0.00 O ATOM 131 CB HIS A 12 -1.643 -3.542 3.516 1.00 0.00 C ATOM 132 CG HIS A 12 -1.364 -3.275 4.995 1.00 0.00 C ATOM 133 ND1 HIS A 12 -0.044 -3.314 5.444 1.00 0.00 N ATOM 134 CD2 HIS A 12 -2.172 -2.983 6.085 1.00 0.00 C ATOM 135 CE1 HIS A 12 -0.091 -3.036 6.746 1.00 0.00 C ATOM 136 NE2 HIS A 12 -1.342 -2.829 7.177 1.00 0.00 N ATOM 0 H HIS A 12 -2.891 -3.920 1.440 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.795 -1.739 3.423 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.299 -4.410 3.445 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.703 -3.813 3.036 1.00 0.00 H new ATOM 0 HD1 HIS A 12 0.788 -3.515 4.889 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.248 -2.893 6.080 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.781 -2.984 7.382 1.00 0.00 H new ATOM 144 N PRO A 13 -0.583 -0.581 2.625 1.00 0.00 N ATOM 145 CA PRO A 13 0.480 0.275 2.117 1.00 0.00 C ATOM 146 C PRO A 13 1.762 -0.533 1.794 1.00 0.00 C ATOM 147 O PRO A 13 2.859 -0.130 2.173 1.00 0.00 O ATOM 148 CB PRO A 13 0.662 1.256 3.267 1.00 0.00 C ATOM 149 CG PRO A 13 0.394 0.500 4.523 1.00 0.00 C ATOM 150 CD PRO A 13 -0.862 -0.156 3.983 1.00 0.00 C ATOM 0 HA PRO A 13 0.251 0.766 1.171 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.672 1.665 3.270 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.023 2.098 3.169 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.181 -0.205 4.792 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.223 1.134 5.393 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.145 -1.008 4.601 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.698 0.543 4.002 1.00 0.00 H new ATOM 158 N CYS A 14 1.625 -1.691 1.126 1.00 0.00 N ATOM 159 CA CYS A 14 2.660 -2.664 0.813 1.00 0.00 C ATOM 160 C CYS A 14 2.238 -3.349 -0.498 1.00 0.00 C ATOM 161 O CYS A 14 3.026 -3.409 -1.437 1.00 0.00 O ATOM 162 CB CYS A 14 2.807 -3.728 1.901 1.00 0.00 C ATOM 163 SG CYS A 14 2.483 -3.384 3.626 1.00 0.00 S ATOM 0 H CYS A 14 0.716 -1.984 0.768 1.00 0.00 H new ATOM 0 HA CYS A 14 3.620 -2.154 0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.155 -4.555 1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.832 -4.095 1.843 1.00 0.00 H new ATOM 168 N SER A 15 0.984 -3.850 -0.566 1.00 0.00 N ATOM 169 CA SER A 15 0.393 -4.465 -1.750 1.00 0.00 C ATOM 170 C SER A 15 0.390 -3.532 -2.978 1.00 0.00 C ATOM 171 O SER A 15 0.333 -4.033 -4.100 1.00 0.00 O ATOM 172 CB SER A 15 -1.043 -4.861 -1.384 1.00 0.00 C ATOM 173 OG SER A 15 -1.640 -5.593 -2.433 1.00 0.00 O ATOM 0 H SER A 15 0.347 -3.831 0.230 1.00 0.00 H new ATOM 0 HA SER A 15 0.993 -5.329 -2.035 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.040 -5.459 -0.472 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.631 -3.967 -1.177 1.00 0.00 H new ATOM 0 HG SER A 15 -2.555 -5.838 -2.181 1.00 0.00 H new ATOM 179 N CYS A 16 0.483 -2.201 -2.803 1.00 0.00 N ATOM 180 CA CYS A 16 0.731 -1.285 -3.931 1.00 0.00 C ATOM 181 C CYS A 16 1.988 -1.723 -4.702 1.00 0.00 C ATOM 182 O CYS A 16 2.859 -2.412 -4.173 1.00 0.00 O ATOM 183 CB CYS A 16 0.954 0.170 -3.472 1.00 0.00 C ATOM 184 SG CYS A 16 -0.529 1.163 -3.168 1.00 0.00 S ATOM 0 H CYS A 16 0.391 -1.739 -1.898 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.158 -1.327 -4.560 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.545 0.151 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.554 0.677 -4.228 1.00 0.00 H new ATOM 189 N LYS A 17 2.082 -1.302 -5.968 1.00 0.00 N ATOM 190 CA LYS A 17 3.155 -1.685 -6.866 1.00 0.00 C ATOM 191 C LYS A 17 4.467 -1.061 -6.376 1.00 0.00 C ATOM 192 O LYS A 17 5.398 -1.791 -6.042 1.00 0.00 O ATOM 193 CB LYS A 17 2.823 -1.225 -8.291 1.00 0.00 C ATOM 194 CG LYS A 17 1.819 -2.145 -9.009 1.00 0.00 C ATOM 195 CD LYS A 17 0.380 -1.944 -8.513 1.00 0.00 C ATOM 196 CE LYS A 17 -0.595 -2.704 -9.420 1.00 0.00 C ATOM 197 NZ LYS A 17 -1.995 -2.450 -9.034 1.00 0.00 N ATOM 0 H LYS A 17 1.399 -0.676 -6.395 1.00 0.00 H new ATOM 0 HA LYS A 17 3.267 -2.769 -6.877 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.417 -0.214 -8.254 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.743 -1.178 -8.874 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.860 -1.956 -10.082 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.110 -3.184 -8.857 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.287 -2.298 -7.486 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.133 -0.882 -8.507 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.441 -2.403 -10.456 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.389 -3.773 -9.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.631 -2.978 -9.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.146 -2.760 -8.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.197 -1.433 -9.111 1.00 0.00 H new ATOM 211 N ASP A 18 4.523 0.276 -6.306 1.00 0.00 N ATOM 212 CA ASP A 18 5.602 1.018 -5.672 1.00 0.00 C ATOM 213 C ASP A 18 5.037 1.614 -4.386 1.00 0.00 C ATOM 214 O ASP A 18 4.419 2.677 -4.405 1.00 0.00 O ATOM 215 CB ASP A 18 6.121 2.101 -6.627 1.00 0.00 C ATOM 216 CG ASP A 18 7.234 2.929 -5.980 1.00 0.00 C ATOM 217 OD1 ASP A 18 7.928 2.431 -5.094 1.00 0.00 O ATOM 218 OD2 ASP A 18 7.406 4.187 -6.478 1.00 0.00 O ATOM 0 H ASP A 18 3.800 0.878 -6.700 1.00 0.00 H new ATOM 0 HA ASP A 18 6.450 0.375 -5.436 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.495 1.635 -7.539 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.300 2.756 -6.917 1.00 0.00 H new ATOM 224 N ARG A 19 5.035 0.791 -3.337 1.00 0.00 N ATOM 225 CA ARG A 19 4.293 1.017 -2.110 1.00 0.00 C ATOM 226 C ARG A 19 4.991 2.022 -1.190 1.00 0.00 C ATOM 227 O ARG A 19 6.166 2.335 -1.376 1.00 0.00 O ATOM 228 CB ARG A 19 4.117 -0.354 -1.426 1.00 0.00 C ATOM 229 CG ARG A 19 5.388 -1.058 -0.864 1.00 0.00 C ATOM 230 CD ARG A 19 6.714 -0.898 -1.623 1.00 0.00 C ATOM 231 NE ARG A 19 6.852 -1.733 -2.835 1.00 0.00 N ATOM 232 CZ ARG A 19 7.886 -1.618 -3.687 1.00 0.00 C ATOM 233 NH1 ARG A 19 8.863 -0.725 -3.466 1.00 0.00 N ATOM 234 NH2 ARG A 19 7.942 -2.402 -4.771 1.00 0.00 N ATOM 0 H ARG A 19 5.569 -0.078 -3.324 1.00 0.00 H new ATOM 0 HA ARG A 19 3.323 1.459 -2.337 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.413 -0.229 -0.603 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.651 -1.029 -2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.543 -0.698 0.153 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.173 -2.124 -0.795 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.827 0.148 -1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.533 -1.134 -0.944 1.00 0.00 H new ATOM 0 HE ARG A 19 6.131 -2.427 -3.034 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.827 -0.123 -2.643 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.642 -0.648 -4.121 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.203 -3.082 -4.947 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.724 -2.319 -5.421 1.00 0.00 H new ATOM 263 N SER A 21 7.220 2.788 1.458 1.00 0.00 N ATOM 264 CA SER A 21 8.378 1.933 1.629 1.00 0.00 C ATOM 265 C SER A 21 8.567 1.509 3.084 1.00 0.00 C ATOM 266 O SER A 21 9.481 0.734 3.359 1.00 0.00 O ATOM 267 CB SER A 21 9.613 2.677 1.142 1.00 0.00 C ATOM 268 OG SER A 21 9.747 3.928 1.786 1.00 0.00 O ATOM 0 HA SER A 21 8.223 1.025 1.046 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.501 2.073 1.328 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.549 2.826 0.064 1.00 0.00 H new ATOM 0 HG SER A 21 8.858 4.293 1.981 1.00 0.00 H new ATOM 274 N TYR A 22 7.698 1.941 4.009 1.00 0.00 N ATOM 275 CA TYR A 22 7.666 1.332 5.319 1.00 0.00 C ATOM 276 C TYR A 22 7.548 -0.185 5.221 1.00 0.00 C ATOM 277 O TYR A 22 8.104 -0.865 6.082 1.00 0.00 O ATOM 278 CB TYR A 22 6.496 1.858 6.163 1.00 0.00 C ATOM 279 CG TYR A 22 5.435 2.759 5.557 1.00 0.00 C ATOM 280 CD1 TYR A 22 5.738 4.101 5.259 1.00 0.00 C ATOM 281 CD2 TYR A 22 4.104 2.309 5.462 1.00 0.00 C ATOM 282 CE1 TYR A 22 4.698 5.023 5.047 1.00 0.00 C ATOM 283 CE2 TYR A 22 3.064 3.238 5.292 1.00 0.00 C ATOM 284 CZ TYR A 22 3.360 4.598 5.102 1.00 0.00 C ATOM 285 OH TYR A 22 2.348 5.501 4.951 1.00 0.00 O ATOM 0 H TYR A 22 7.026 2.695 3.866 1.00 0.00 H new ATOM 0 HA TYR A 22 8.606 1.598 5.803 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.981 0.988 6.571 1.00 0.00 H new ATOM 0 HB3 TYR A 22 6.928 2.397 7.006 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.767 4.422 5.193 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.884 1.253 5.520 1.00 0.00 H new ATOM 0 HE1 TYR A 22 4.928 6.058 4.842 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.036 2.906 5.307 1.00 0.00 H new ATOM 0 HH TYR A 22 1.486 5.040 5.015 1.00 0.00 H new ATOM 295 N CYS A 23 6.844 -0.727 4.213 1.00 0.00 N ATOM 296 CA CYS A 23 6.582 -2.164 4.276 1.00 0.00 C ATOM 297 C CYS A 23 7.805 -2.953 3.748 1.00 0.00 C ATOM 298 O CYS A 23 7.693 -4.148 3.478 1.00 0.00 O ATOM 299 CB CYS A 23 5.329 -2.562 3.475 1.00 0.00 C ATOM 300 SG CYS A 23 4.305 -3.666 4.452 1.00 0.00 S ATOM 0 H CYS A 23 6.472 -0.231 3.403 1.00 0.00 H new ATOM 0 HA CYS A 23 6.402 -2.412 5.322 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.762 -1.671 3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.621 -3.050 2.545 1.00 0.00 H new ATOM 305 N GLY A 24 8.964 -2.304 3.585 1.00 0.00 N ATOM 306 CA GLY A 24 10.129 -2.873 2.925 1.00 0.00 C ATOM 307 C GLY A 24 11.344 -1.961 3.095 1.00 0.00 C ATOM 308 O GLY A 24 11.921 -1.500 2.111 1.00 0.00 O ATOM 0 H GLY A 24 9.114 -1.351 3.917 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.345 -3.857 3.342 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.920 -3.015 1.865 1.00 0.00 H new ATOM 312 N GLN A 25 11.734 -1.736 4.355 1.00 0.00 N ATOM 313 CA GLN A 25 12.972 -1.068 4.755 1.00 0.00 C ATOM 314 C GLN A 25 13.499 -1.770 6.006 1.00 0.00 C ATOM 315 O GLN A 25 14.599 -2.317 5.995 1.00 0.00 O ATOM 316 CB GLN A 25 12.728 0.445 5.057 1.00 0.00 C ATOM 317 CG GLN A 25 12.614 1.273 3.770 1.00 0.00 C ATOM 318 CD GLN A 25 13.945 1.372 3.030 1.00 0.00 C ATOM 319 OE1 GLN A 25 14.804 2.172 3.394 1.00 0.00 O ATOM 320 NE2 GLN A 25 14.113 0.570 1.977 1.00 0.00 N ATOM 0 H GLN A 25 11.171 -2.027 5.154 1.00 0.00 H new ATOM 0 HA GLN A 25 13.696 -1.126 3.942 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.815 0.556 5.642 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.546 0.830 5.666 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.868 0.823 3.115 1.00 0.00 H new ATOM 0 HG3 GLN A 25 12.260 2.275 4.014 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.375 -0.080 1.708 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.980 0.607 1.441 1.00 0.00 H new