USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=5 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 -52:sc= 0.179 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.453 X(o=0.45,f=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.93! C(o=-2.9!,f=-3.7!) 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 -38:sc= 0.263 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.204 X(o=-0.2,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -1.336 5.174 0.817 1.00 0.00 N ATOM 11 CA CYS A 2 -1.764 4.386 -0.343 1.00 0.00 C ATOM 12 C CYS A 2 -2.875 3.393 0.020 1.00 0.00 C ATOM 13 O CYS A 2 -3.881 3.396 -0.684 1.00 0.00 O ATOM 14 CB CYS A 2 -0.570 3.584 -0.902 1.00 0.00 C ATOM 15 SG CYS A 2 -1.037 2.715 -2.426 1.00 0.00 S ATOM 0 HA CYS A 2 -2.144 5.088 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.264 4.256 -1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.228 2.865 -0.158 1.00 0.00 H new ATOM 20 N CYS A 3 -2.786 2.577 1.092 1.00 0.00 N ATOM 21 CA CYS A 3 -3.994 1.952 1.594 1.00 0.00 C ATOM 22 C CYS A 3 -4.911 3.018 2.203 1.00 0.00 C ATOM 23 O CYS A 3 -6.071 2.727 2.489 1.00 0.00 O ATOM 24 CB CYS A 3 -3.622 0.891 2.634 1.00 0.00 C ATOM 25 SG CYS A 3 -4.724 -0.529 2.534 1.00 0.00 S ATOM 0 H CYS A 3 -1.928 2.353 1.595 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.528 1.467 0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.593 0.568 2.477 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.671 1.324 3.633 1.00 0.00 H new ATOM 30 N GLY A 4 -4.410 4.255 2.366 1.00 0.00 N ATOM 31 CA GLY A 4 -5.258 5.381 2.728 1.00 0.00 C ATOM 32 C GLY A 4 -5.997 5.888 1.486 1.00 0.00 C ATOM 33 O GLY A 4 -5.482 5.757 0.378 1.00 0.00 O ATOM 0 H GLY A 4 -3.424 4.490 2.251 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.975 5.079 3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.654 6.181 3.156 1.00 0.00 H new ATOM 37 N SER A 5 -7.190 6.472 1.668 1.00 0.00 N ATOM 38 CA SER A 5 -8.074 6.935 0.586 1.00 0.00 C ATOM 39 C SER A 5 -8.328 5.825 -0.456 1.00 0.00 C ATOM 40 O SER A 5 -8.493 6.116 -1.638 1.00 0.00 O ATOM 41 CB SER A 5 -7.429 8.173 -0.062 1.00 0.00 C ATOM 42 OG SER A 5 -8.382 8.870 -0.837 1.00 0.00 O ATOM 0 H SER A 5 -7.578 6.640 2.596 1.00 0.00 H new ATOM 0 HA SER A 5 -9.049 7.196 0.998 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.027 8.829 0.710 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.591 7.869 -0.690 1.00 0.00 H new ATOM 0 HG SER A 5 -8.820 8.248 -1.455 1.00 0.00 H new ATOM 48 N TYR A 6 -8.372 4.557 -0.020 1.00 0.00 N ATOM 49 CA TYR A 6 -8.573 3.386 -0.870 1.00 0.00 C ATOM 50 C TYR A 6 -9.068 2.221 0.001 1.00 0.00 C ATOM 51 O TYR A 6 -8.895 2.271 1.219 1.00 0.00 O ATOM 52 CB TYR A 6 -7.244 3.016 -1.560 1.00 0.00 C ATOM 53 CG TYR A 6 -6.975 3.804 -2.832 1.00 0.00 C ATOM 54 CD1 TYR A 6 -7.749 3.557 -3.982 1.00 0.00 C ATOM 55 CD2 TYR A 6 -5.961 4.780 -2.878 1.00 0.00 C ATOM 56 CE1 TYR A 6 -7.519 4.285 -5.162 1.00 0.00 C ATOM 57 CE2 TYR A 6 -5.731 5.509 -4.057 1.00 0.00 C ATOM 58 CZ TYR A 6 -6.511 5.264 -5.199 1.00 0.00 C ATOM 59 OH TYR A 6 -6.285 5.974 -6.342 1.00 0.00 O ATOM 0 H TYR A 6 -8.265 4.317 0.965 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.315 3.601 -1.639 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.424 3.181 -0.861 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.252 1.952 -1.797 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -8.523 2.804 -3.957 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.357 4.969 -2.003 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -8.117 4.092 -6.041 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.954 6.258 -4.085 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.554 6.610 -6.193 1.00 0.00 H new ATOM 69 N PRO A 7 -9.674 1.171 -0.591 1.00 0.00 N ATOM 70 CA PRO A 7 -10.063 -0.053 0.111 1.00 0.00 C ATOM 71 C PRO A 7 -8.918 -0.669 0.922 1.00 0.00 C ATOM 72 O PRO A 7 -7.750 -0.428 0.628 1.00 0.00 O ATOM 73 CB PRO A 7 -10.530 -1.024 -0.976 1.00 0.00 C ATOM 74 CG PRO A 7 -11.026 -0.110 -2.088 1.00 0.00 C ATOM 75 CD PRO A 7 -10.103 1.101 -1.982 1.00 0.00 C ATOM 0 HA PRO A 7 -10.843 0.168 0.839 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.717 -1.664 -1.317 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.322 -1.680 -0.614 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.953 -0.588 -3.065 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.071 0.166 -1.946 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.246 0.996 -2.648 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.624 2.013 -2.274 1.00 0.00 H new ATOM 83 N ASN A 8 -9.277 -1.463 1.941 1.00 0.00 N ATOM 84 CA ASN A 8 -8.364 -2.017 2.934 1.00 0.00 C ATOM 85 C ASN A 8 -8.441 -3.556 3.014 1.00 0.00 C ATOM 86 O ASN A 8 -7.439 -4.191 3.334 1.00 0.00 O ATOM 87 CB ASN A 8 -8.676 -1.412 4.312 1.00 0.00 C ATOM 88 CG ASN A 8 -7.371 -1.168 5.079 1.00 0.00 C ATOM 89 OD1 ASN A 8 -7.193 -0.115 5.686 1.00 0.00 O ATOM 90 ND2 ASN A 8 -6.427 -2.111 5.008 1.00 0.00 N ATOM 0 H ASN A 8 -10.246 -1.743 2.096 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.351 -1.759 2.626 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.220 -0.475 4.193 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.321 -2.085 4.877 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.527 -1.967 5.466 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.606 -2.975 4.496 1.00 0.00 H new ATOM 97 N ALA A 9 -9.605 -4.169 2.765 1.00 0.00 N ATOM 98 CA ALA A 9 -9.872 -5.581 3.043 1.00 0.00 C ATOM 99 C ALA A 9 -8.901 -6.533 2.344 1.00 0.00 C ATOM 100 O ALA A 9 -8.604 -7.609 2.860 1.00 0.00 O ATOM 101 CB ALA A 9 -11.305 -5.892 2.602 1.00 0.00 C ATOM 0 H ALA A 9 -10.403 -3.684 2.356 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.737 -5.740 4.113 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.527 -6.941 2.800 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.001 -5.263 3.157 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.408 -5.694 1.535 1.00 0.00 H new ATOM 107 N ALA A 10 -8.413 -6.117 1.180 1.00 0.00 N ATOM 108 CA ALA A 10 -7.421 -6.817 0.376 1.00 0.00 C ATOM 109 C ALA A 10 -6.287 -5.847 0.037 1.00 0.00 C ATOM 110 O ALA A 10 -5.979 -5.620 -1.131 1.00 0.00 O ATOM 111 CB ALA A 10 -8.108 -7.361 -0.883 1.00 0.00 C ATOM 0 H ALA A 10 -8.714 -5.241 0.753 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.991 -7.659 0.919 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.378 -7.889 -1.497 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.904 -8.048 -0.595 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.531 -6.534 -1.453 1.00 0.00 H new ATOM 117 N CYS A 11 -5.692 -5.242 1.074 1.00 0.00 N ATOM 118 CA CYS A 11 -4.802 -4.100 0.929 1.00 0.00 C ATOM 119 C CYS A 11 -4.066 -3.839 2.240 1.00 0.00 C ATOM 120 O CYS A 11 -4.575 -4.064 3.336 1.00 0.00 O ATOM 121 CB CYS A 11 -5.645 -2.881 0.533 1.00 0.00 C ATOM 122 SG CYS A 11 -4.751 -1.312 0.636 1.00 0.00 S ATOM 0 H CYS A 11 -5.821 -5.540 2.041 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.056 -4.299 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.007 -3.016 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.522 -2.832 1.178 1.00 0.00 H new ATOM 127 N HIS A 12 -2.843 -3.339 2.073 1.00 0.00 N ATOM 128 CA HIS A 12 -1.909 -2.862 3.071 1.00 0.00 C ATOM 129 C HIS A 12 -1.062 -1.837 2.301 1.00 0.00 C ATOM 130 O HIS A 12 -1.089 -1.836 1.067 1.00 0.00 O ATOM 131 CB HIS A 12 -1.121 -4.081 3.597 1.00 0.00 C ATOM 132 CG HIS A 12 -0.472 -3.983 4.972 1.00 0.00 C ATOM 133 ND1 HIS A 12 0.923 -4.013 5.054 1.00 0.00 N ATOM 134 CD2 HIS A 12 -0.974 -3.854 6.257 1.00 0.00 C ATOM 135 CE1 HIS A 12 1.209 -3.896 6.352 1.00 0.00 C ATOM 136 NE2 HIS A 12 0.109 -3.797 7.111 1.00 0.00 N ATOM 0 H HIS A 12 -2.449 -3.253 1.136 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.342 -2.392 3.954 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.799 -4.935 3.609 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.337 -4.307 2.875 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.016 -3.807 6.537 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.214 -3.883 6.747 1.00 0.00 H new ATOM 0 HE2 HIS A 12 0.078 -3.698 8.126 1.00 0.00 H new ATOM 144 N PRO A 13 -0.330 -0.951 2.976 1.00 0.00 N ATOM 145 CA PRO A 13 0.626 -0.015 2.413 1.00 0.00 C ATOM 146 C PRO A 13 1.853 -0.749 1.816 1.00 0.00 C ATOM 147 O PRO A 13 2.985 -0.383 2.129 1.00 0.00 O ATOM 148 CB PRO A 13 0.934 0.836 3.638 1.00 0.00 C ATOM 149 CG PRO A 13 0.888 -0.069 4.825 1.00 0.00 C ATOM 150 CD PRO A 13 -0.406 -0.734 4.402 1.00 0.00 C ATOM 0 HA PRO A 13 0.274 0.573 1.566 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.915 1.302 3.547 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.207 1.642 3.740 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.734 -0.752 4.893 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.824 0.455 5.778 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.542 -1.679 4.928 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.261 -0.105 4.650 1.00 0.00 H new ATOM 158 N CYS A 14 1.651 -1.835 1.040 1.00 0.00 N ATOM 159 CA CYS A 14 2.713 -2.832 0.797 1.00 0.00 C ATOM 160 C CYS A 14 2.268 -3.717 -0.368 1.00 0.00 C ATOM 161 O CYS A 14 3.004 -3.866 -1.340 1.00 0.00 O ATOM 162 CB CYS A 14 2.966 -3.587 2.100 1.00 0.00 C ATOM 163 SG CYS A 14 4.126 -4.938 1.929 1.00 0.00 S ATOM 0 H CYS A 14 0.768 -2.042 0.574 1.00 0.00 H new ATOM 0 HA CYS A 14 3.664 -2.384 0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.342 -2.889 2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.019 -3.977 2.474 1.00 0.00 H new ATOM 168 N SER A 15 1.032 -4.237 -0.304 1.00 0.00 N ATOM 169 CA SER A 15 0.341 -4.834 -1.440 1.00 0.00 C ATOM 170 C SER A 15 0.205 -3.837 -2.607 1.00 0.00 C ATOM 171 O SER A 15 0.102 -4.274 -3.752 1.00 0.00 O ATOM 172 CB SER A 15 -1.045 -5.293 -0.967 1.00 0.00 C ATOM 173 OG SER A 15 -1.706 -5.994 -2.000 1.00 0.00 O ATOM 0 H SER A 15 0.483 -4.251 0.555 1.00 0.00 H new ATOM 0 HA SER A 15 0.919 -5.681 -1.809 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.945 -5.933 -0.090 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.639 -4.430 -0.666 1.00 0.00 H new ATOM 0 HG SER A 15 -2.588 -6.283 -1.686 1.00 0.00 H new ATOM 179 N CYS A 16 0.232 -2.516 -2.350 1.00 0.00 N ATOM 180 CA CYS A 16 0.318 -1.514 -3.420 1.00 0.00 C ATOM 181 C CYS A 16 1.535 -1.792 -4.313 1.00 0.00 C ATOM 182 O CYS A 16 2.514 -2.408 -3.895 1.00 0.00 O ATOM 183 CB CYS A 16 0.458 -0.085 -2.868 1.00 0.00 C ATOM 184 SG CYS A 16 -1.059 0.668 -2.235 1.00 0.00 S ATOM 0 H CYS A 16 0.195 -2.121 -1.410 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.609 -1.588 -3.988 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.197 -0.096 -2.067 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.855 0.552 -3.659 1.00 0.00 H new ATOM 189 N LYS A 17 1.465 -1.317 -5.560 1.00 0.00 N ATOM 190 CA LYS A 17 2.475 -1.556 -6.574 1.00 0.00 C ATOM 191 C LYS A 17 3.732 -0.741 -6.260 1.00 0.00 C ATOM 192 O LYS A 17 4.804 -1.321 -6.097 1.00 0.00 O ATOM 193 CB LYS A 17 1.890 -1.187 -7.937 1.00 0.00 C ATOM 194 CG LYS A 17 0.853 -2.225 -8.382 1.00 0.00 C ATOM 195 CD LYS A 17 0.302 -1.847 -9.761 1.00 0.00 C ATOM 196 CE LYS A 17 -0.735 -2.876 -10.222 1.00 0.00 C ATOM 197 NZ LYS A 17 -1.249 -2.544 -11.562 1.00 0.00 N ATOM 0 H LYS A 17 0.687 -0.746 -5.891 1.00 0.00 H new ATOM 0 HA LYS A 17 2.763 -2.607 -6.588 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.426 -0.202 -7.884 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.689 -1.124 -8.676 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.308 -3.215 -8.421 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.041 -2.276 -7.657 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.152 -0.857 -9.719 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.117 -1.794 -10.483 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.286 -3.869 -10.237 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.560 -2.910 -9.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.950 -3.256 -11.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.698 -1.606 -11.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.463 -2.535 -12.243 1.00 0.00 H new ATOM 211 N ASP A 18 3.595 0.588 -6.151 1.00 0.00 N ATOM 212 CA ASP A 18 4.642 1.483 -5.670 1.00 0.00 C ATOM 213 C ASP A 18 4.234 1.952 -4.277 1.00 0.00 C ATOM 214 O ASP A 18 3.505 2.932 -4.132 1.00 0.00 O ATOM 215 CB ASP A 18 4.821 2.660 -6.641 1.00 0.00 C ATOM 216 CG ASP A 18 5.970 3.556 -6.185 1.00 0.00 C ATOM 217 OD1 ASP A 18 7.122 3.133 -6.243 1.00 0.00 O ATOM 218 OD2 ASP A 18 5.615 4.754 -5.641 1.00 0.00 O ATOM 0 H ASP A 18 2.734 1.075 -6.401 1.00 0.00 H new ATOM 0 HA ASP A 18 5.604 0.973 -5.616 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.020 2.285 -7.645 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.899 3.239 -6.695 1.00 0.00 H new ATOM 224 N ARG A 19 4.491 1.088 -3.293 1.00 0.00 N ATOM 225 CA ARG A 19 3.893 1.158 -1.972 1.00 0.00 C ATOM 226 C ARG A 19 4.602 2.172 -1.067 1.00 0.00 C ATOM 227 O ARG A 19 5.735 2.570 -1.337 1.00 0.00 O ATOM 228 CB ARG A 19 3.930 -0.264 -1.378 1.00 0.00 C ATOM 229 CG ARG A 19 5.309 -0.903 -1.036 1.00 0.00 C ATOM 230 CD ARG A 19 6.515 -0.567 -1.927 1.00 0.00 C ATOM 231 NE ARG A 19 6.573 -1.293 -3.213 1.00 0.00 N ATOM 232 CZ ARG A 19 7.523 -1.065 -4.139 1.00 0.00 C ATOM 233 NH1 ARG A 19 8.509 -0.186 -3.909 1.00 0.00 N ATOM 234 NH2 ARG A 19 7.480 -1.716 -5.307 1.00 0.00 N ATOM 0 H ARG A 19 5.136 0.305 -3.402 1.00 0.00 H new ATOM 0 HA ARG A 19 2.865 1.512 -2.047 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.336 -0.255 -0.464 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.425 -0.927 -2.080 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.562 -0.618 -0.015 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.183 -1.986 -1.043 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.506 0.503 -2.133 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.428 -0.777 -1.369 1.00 0.00 H new ATOM 0 HE ARG A 19 5.862 -1.998 -3.407 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.545 0.319 -3.024 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.223 -0.023 -4.619 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.730 -2.382 -5.493 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.198 -1.547 -6.012 1.00 0.00 H new ATOM 263 N SER A 21 6.954 3.276 1.637 1.00 0.00 N ATOM 264 CA SER A 21 8.263 2.663 1.626 1.00 0.00 C ATOM 265 C SER A 21 8.569 1.895 2.910 1.00 0.00 C ATOM 266 O SER A 21 9.578 1.196 2.953 1.00 0.00 O ATOM 267 CB SER A 21 9.311 3.740 1.472 1.00 0.00 C ATOM 268 OG SER A 21 9.105 4.811 2.373 1.00 0.00 O ATOM 0 HA SER A 21 8.276 1.957 0.795 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.299 3.311 1.638 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.295 4.118 0.450 1.00 0.00 H new ATOM 0 HG SER A 21 8.145 4.986 2.459 1.00 0.00 H new ATOM 274 N TYR A 22 7.742 2.017 3.956 1.00 0.00 N ATOM 275 CA TYR A 22 7.928 1.245 5.170 1.00 0.00 C ATOM 276 C TYR A 22 7.999 -0.256 4.881 1.00 0.00 C ATOM 277 O TYR A 22 8.739 -0.957 5.571 1.00 0.00 O ATOM 278 CB TYR A 22 6.801 1.530 6.176 1.00 0.00 C ATOM 279 CG TYR A 22 5.623 2.406 5.775 1.00 0.00 C ATOM 280 CD1 TYR A 22 5.813 3.791 5.606 1.00 0.00 C ATOM 281 CD2 TYR A 22 4.321 1.872 5.718 1.00 0.00 C ATOM 282 CE1 TYR A 22 4.705 4.648 5.493 1.00 0.00 C ATOM 283 CE2 TYR A 22 3.214 2.736 5.666 1.00 0.00 C ATOM 284 CZ TYR A 22 3.404 4.123 5.555 1.00 0.00 C ATOM 285 OH TYR A 22 2.326 4.958 5.490 1.00 0.00 O ATOM 0 H TYR A 22 6.940 2.646 3.976 1.00 0.00 H new ATOM 0 HA TYR A 22 8.880 1.553 5.604 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.397 0.568 6.490 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.259 1.985 7.054 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.813 4.196 5.563 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.174 0.802 5.714 1.00 0.00 H new ATOM 0 HE1 TYR A 22 4.854 5.709 5.359 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.213 2.332 5.712 1.00 0.00 H new ATOM 0 HH TYR A 22 1.501 4.432 5.546 1.00 0.00 H new ATOM 295 N CYS A 23 7.278 -0.749 3.864 1.00 0.00 N ATOM 296 CA CYS A 23 7.343 -2.202 3.573 1.00 0.00 C ATOM 297 C CYS A 23 8.538 -2.502 2.630 1.00 0.00 C ATOM 298 O CYS A 23 8.695 -3.601 2.106 1.00 0.00 O ATOM 299 CB CYS A 23 5.973 -2.661 3.032 1.00 0.00 C ATOM 300 SG CYS A 23 5.955 -4.090 1.904 1.00 0.00 S ATOM 0 H CYS A 23 6.671 -0.203 3.253 1.00 0.00 H new ATOM 0 HA CYS A 23 7.535 -2.781 4.476 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.336 -2.896 3.884 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.515 -1.818 2.515 1.00 0.00 H new ATOM 305 N GLY A 24 9.474 -1.561 2.505 1.00 0.00 N ATOM 306 CA GLY A 24 10.710 -1.684 1.745 1.00 0.00 C ATOM 307 C GLY A 24 11.862 -1.048 2.517 1.00 0.00 C ATOM 308 O GLY A 24 12.687 -0.351 1.932 1.00 0.00 O ATOM 0 H GLY A 24 9.383 -0.650 2.954 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.926 -2.735 1.554 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.600 -1.199 0.775 1.00 0.00 H new ATOM 312 N GLN A 25 11.904 -1.302 3.832 1.00 0.00 N ATOM 313 CA GLN A 25 12.954 -0.868 4.750 1.00 0.00 C ATOM 314 C GLN A 25 13.140 -1.961 5.802 1.00 0.00 C ATOM 315 O GLN A 25 14.231 -2.509 5.945 1.00 0.00 O ATOM 316 CB GLN A 25 12.569 0.473 5.452 1.00 0.00 C ATOM 317 CG GLN A 25 12.650 1.670 4.490 1.00 0.00 C ATOM 318 CD GLN A 25 14.070 1.923 3.983 1.00 0.00 C ATOM 319 OE1 GLN A 25 14.302 1.981 2.778 1.00 0.00 O ATOM 320 NE2 GLN A 25 15.028 2.095 4.896 1.00 0.00 N ATOM 0 H GLN A 25 11.174 -1.839 4.300 1.00 0.00 H new ATOM 0 HA GLN A 25 13.876 -0.700 4.193 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.558 0.396 5.851 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.234 0.643 6.299 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.991 1.493 3.640 1.00 0.00 H new ATOM 0 HG3 GLN A 25 12.285 2.563 4.996 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.802 2.041 5.889 1.00 0.00 H new ATOM 0 HE22 GLN A 25 15.986 2.281 4.601 1.00 0.00 H new