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 180:sc= 0.0201 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.1 X(o=0.1,f=-0.094) USER MOD Single : A 12 HIS : no HD1:sc= -2.26! C(o=-2.3!,f=-4.8!) 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 -38:sc= 0.308 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.066) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -0.283 4.802 -1.751 1.00 0.00 N ATOM 11 CA CYS A 2 -0.629 3.469 -2.232 1.00 0.00 C ATOM 12 C CYS A 2 -2.154 3.468 -2.443 1.00 0.00 C ATOM 13 O CYS A 2 -2.593 3.925 -3.496 1.00 0.00 O ATOM 14 CB CYS A 2 -0.082 2.404 -1.192 1.00 0.00 C ATOM 15 SG CYS A 2 -0.865 0.775 -1.301 1.00 0.00 S ATOM 0 HA CYS A 2 -0.171 3.198 -3.183 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.991 2.288 -1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.223 2.794 -0.184 1.00 0.00 H new ATOM 20 N CYS A 3 -2.976 2.986 -1.505 1.00 0.00 N ATOM 21 CA CYS A 3 -4.389 2.749 -1.700 1.00 0.00 C ATOM 22 C CYS A 3 -5.232 3.910 -1.151 1.00 0.00 C ATOM 23 O CYS A 3 -6.436 3.943 -1.396 1.00 0.00 O ATOM 24 CB CYS A 3 -4.665 1.428 -0.986 1.00 0.00 C ATOM 25 SG CYS A 3 -6.304 0.721 -1.261 1.00 0.00 S ATOM 0 H CYS A 3 -2.656 2.747 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.661 2.689 -2.754 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.917 0.701 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.529 1.579 0.085 1.00 0.00 H new ATOM 30 N GLY A 4 -4.615 4.884 -0.457 1.00 0.00 N ATOM 31 CA GLY A 4 -5.289 6.125 -0.073 1.00 0.00 C ATOM 32 C GLY A 4 -6.536 5.836 0.770 1.00 0.00 C ATOM 33 O GLY A 4 -6.486 5.026 1.694 1.00 0.00 O ATOM 0 H GLY A 4 -3.643 4.828 -0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.602 6.756 0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.571 6.681 -0.967 1.00 0.00 H new ATOM 37 N SER A 5 -7.651 6.502 0.447 1.00 0.00 N ATOM 38 CA SER A 5 -8.918 6.381 1.151 1.00 0.00 C ATOM 39 C SER A 5 -9.620 5.047 0.860 1.00 0.00 C ATOM 40 O SER A 5 -10.554 4.694 1.578 1.00 0.00 O ATOM 41 CB SER A 5 -9.809 7.549 0.709 1.00 0.00 C ATOM 42 OG SER A 5 -9.898 7.588 -0.702 1.00 0.00 O ATOM 0 H SER A 5 -7.690 7.156 -0.334 1.00 0.00 H new ATOM 0 HA SER A 5 -8.732 6.408 2.225 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.804 7.441 1.141 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.401 8.489 1.081 1.00 0.00 H new ATOM 0 HG SER A 5 -10.470 8.336 -0.973 1.00 0.00 H new ATOM 48 N TYR A 6 -9.212 4.318 -0.189 1.00 0.00 N ATOM 49 CA TYR A 6 -9.935 3.139 -0.650 1.00 0.00 C ATOM 50 C TYR A 6 -9.624 1.967 0.304 1.00 0.00 C ATOM 51 O TYR A 6 -8.514 1.918 0.833 1.00 0.00 O ATOM 52 CB TYR A 6 -9.520 2.831 -2.099 1.00 0.00 C ATOM 53 CG TYR A 6 -9.447 4.062 -2.993 1.00 0.00 C ATOM 54 CD1 TYR A 6 -10.497 5.002 -3.000 1.00 0.00 C ATOM 55 CD2 TYR A 6 -8.318 4.279 -3.806 1.00 0.00 C ATOM 56 CE1 TYR A 6 -10.382 6.184 -3.753 1.00 0.00 C ATOM 57 CE2 TYR A 6 -8.204 5.460 -4.559 1.00 0.00 C ATOM 58 CZ TYR A 6 -9.233 6.418 -4.526 1.00 0.00 C ATOM 59 OH TYR A 6 -9.121 7.571 -5.245 1.00 0.00 O ATOM 0 H TYR A 6 -8.377 4.533 -0.734 1.00 0.00 H new ATOM 0 HA TYR A 6 -11.012 3.307 -0.642 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -8.547 2.341 -2.092 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -10.230 2.124 -2.528 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -11.392 4.814 -2.426 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.537 3.535 -3.851 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -11.179 6.913 -3.737 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -7.326 5.632 -5.163 1.00 0.00 H new ATOM 0 HH TYR A 6 -8.266 7.577 -5.723 1.00 0.00 H new ATOM 69 N PRO A 7 -10.577 1.065 0.622 1.00 0.00 N ATOM 70 CA PRO A 7 -10.528 0.335 1.888 1.00 0.00 C ATOM 71 C PRO A 7 -9.619 -0.897 1.833 1.00 0.00 C ATOM 72 O PRO A 7 -9.150 -1.292 0.767 1.00 0.00 O ATOM 73 CB PRO A 7 -11.974 -0.080 2.191 1.00 0.00 C ATOM 74 CG PRO A 7 -12.805 0.831 1.313 1.00 0.00 C ATOM 75 CD PRO A 7 -11.925 0.933 0.085 1.00 0.00 C ATOM 0 HA PRO A 7 -10.105 0.971 2.666 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -12.146 -1.130 1.954 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -12.215 0.052 3.246 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -13.782 0.405 1.085 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.980 1.802 1.776 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -12.018 0.049 -0.546 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.195 1.792 -0.529 1.00 0.00 H new ATOM 83 N ASN A 8 -9.419 -1.520 3.002 1.00 0.00 N ATOM 84 CA ASN A 8 -8.660 -2.748 3.209 1.00 0.00 C ATOM 85 C ASN A 8 -9.411 -3.976 2.669 1.00 0.00 C ATOM 86 O ASN A 8 -9.686 -4.915 3.412 1.00 0.00 O ATOM 87 CB ASN A 8 -8.367 -2.886 4.712 1.00 0.00 C ATOM 88 CG ASN A 8 -7.260 -3.917 4.934 1.00 0.00 C ATOM 89 OD1 ASN A 8 -7.519 -5.064 5.286 1.00 0.00 O ATOM 90 ND2 ASN A 8 -6.011 -3.509 4.701 1.00 0.00 N ATOM 0 H ASN A 8 -9.806 -1.156 3.873 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.723 -2.695 2.654 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.066 -1.922 5.123 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.270 -3.190 5.241 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.233 -4.159 4.814 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.835 -2.548 4.410 1.00 0.00 H new ATOM 97 N ALA A 9 -9.685 -4.015 1.356 1.00 0.00 N ATOM 98 CA ALA A 9 -9.952 -5.273 0.666 1.00 0.00 C ATOM 99 C ALA A 9 -8.762 -6.214 0.859 1.00 0.00 C ATOM 100 O ALA A 9 -8.888 -7.306 1.408 1.00 0.00 O ATOM 101 CB ALA A 9 -10.212 -4.996 -0.818 1.00 0.00 C ATOM 0 H ALA A 9 -9.726 -3.190 0.758 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.839 -5.752 1.080 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.411 -5.935 -1.334 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -11.074 -4.336 -0.919 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.336 -4.519 -1.258 1.00 0.00 H new ATOM 107 N ALA A 10 -7.602 -5.720 0.439 1.00 0.00 N ATOM 108 CA ALA A 10 -6.277 -6.233 0.757 1.00 0.00 C ATOM 109 C ALA A 10 -5.253 -5.101 0.588 1.00 0.00 C ATOM 110 O ALA A 10 -4.207 -5.283 -0.035 1.00 0.00 O ATOM 111 CB ALA A 10 -5.964 -7.421 -0.163 1.00 0.00 C ATOM 0 H ALA A 10 -7.561 -4.902 -0.169 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.233 -6.584 1.788 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.973 -7.810 0.070 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.706 -8.204 -0.011 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.990 -7.093 -1.202 1.00 0.00 H new ATOM 117 N CYS A 11 -5.564 -3.922 1.143 1.00 0.00 N ATOM 118 CA CYS A 11 -4.762 -2.713 1.007 1.00 0.00 C ATOM 119 C CYS A 11 -3.860 -2.557 2.220 1.00 0.00 C ATOM 120 O CYS A 11 -4.167 -1.823 3.159 1.00 0.00 O ATOM 121 CB CYS A 11 -5.676 -1.486 0.868 1.00 0.00 C ATOM 122 SG CYS A 11 -6.280 -1.263 -0.814 1.00 0.00 S ATOM 0 H CYS A 11 -6.401 -3.786 1.711 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.145 -2.793 0.112 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.524 -1.590 1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.131 -0.594 1.176 1.00 0.00 H new ATOM 127 N HIS A 12 -2.701 -3.210 2.133 1.00 0.00 N ATOM 128 CA HIS A 12 -1.522 -2.832 2.895 1.00 0.00 C ATOM 129 C HIS A 12 -0.735 -1.860 1.998 1.00 0.00 C ATOM 130 O HIS A 12 -0.826 -1.958 0.772 1.00 0.00 O ATOM 131 CB HIS A 12 -0.698 -4.087 3.232 1.00 0.00 C ATOM 132 CG HIS A 12 0.069 -4.065 4.551 1.00 0.00 C ATOM 133 ND1 HIS A 12 1.465 -4.039 4.508 1.00 0.00 N ATOM 134 CD2 HIS A 12 -0.316 -4.053 5.881 1.00 0.00 C ATOM 135 CE1 HIS A 12 1.866 -4.005 5.778 1.00 0.00 C ATOM 136 NE2 HIS A 12 0.839 -4.016 6.638 1.00 0.00 N ATOM 0 H HIS A 12 -2.558 -4.019 1.528 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.774 -2.358 3.843 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.371 -4.944 3.243 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.016 -4.253 2.425 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.329 -4.069 6.256 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.902 -3.972 6.080 1.00 0.00 H new ATOM 0 HE2 HIS A 12 0.898 -4.000 7.656 1.00 0.00 H new ATOM 144 N PRO A 13 0.029 -0.929 2.581 1.00 0.00 N ATOM 145 CA PRO A 13 0.906 0.045 1.948 1.00 0.00 C ATOM 146 C PRO A 13 2.129 -0.643 1.288 1.00 0.00 C ATOM 147 O PRO A 13 3.261 -0.241 1.553 1.00 0.00 O ATOM 148 CB PRO A 13 1.305 0.896 3.146 1.00 0.00 C ATOM 149 CG PRO A 13 1.440 -0.049 4.295 1.00 0.00 C ATOM 150 CD PRO A 13 0.122 -0.733 4.012 1.00 0.00 C ATOM 0 HA PRO A 13 0.449 0.610 1.136 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.243 1.419 2.958 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.552 1.657 3.353 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.305 -0.708 4.228 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.486 0.440 5.268 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.067 -1.688 4.534 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.709 -0.126 4.370 1.00 0.00 H new ATOM 158 N CYS A 14 1.938 -1.748 0.542 1.00 0.00 N ATOM 159 CA CYS A 14 3.026 -2.732 0.342 1.00 0.00 C ATOM 160 C CYS A 14 2.679 -3.705 -0.787 1.00 0.00 C ATOM 161 O CYS A 14 3.521 -3.978 -1.641 1.00 0.00 O ATOM 162 CB CYS A 14 3.253 -3.431 1.680 1.00 0.00 C ATOM 163 SG CYS A 14 4.450 -4.761 1.628 1.00 0.00 S ATOM 0 H CYS A 14 1.061 -1.981 0.076 1.00 0.00 H new ATOM 0 HA CYS A 14 3.950 -2.244 0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.581 -2.692 2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.302 -3.829 2.034 1.00 0.00 H new ATOM 168 N SER A 15 1.431 -4.187 -0.834 1.00 0.00 N ATOM 169 CA SER A 15 0.893 -4.872 -2.002 1.00 0.00 C ATOM 170 C SER A 15 1.006 -3.984 -3.253 1.00 0.00 C ATOM 171 O SER A 15 1.158 -4.506 -4.355 1.00 0.00 O ATOM 172 CB SER A 15 -0.574 -5.216 -1.716 1.00 0.00 C ATOM 173 OG SER A 15 -1.125 -5.944 -2.791 1.00 0.00 O ATOM 0 H SER A 15 0.771 -4.110 -0.060 1.00 0.00 H new ATOM 0 HA SER A 15 1.461 -5.782 -2.195 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.645 -5.800 -0.798 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.145 -4.301 -1.557 1.00 0.00 H new ATOM 0 HG SER A 15 -2.061 -6.159 -2.595 1.00 0.00 H new ATOM 179 N CYS A 16 0.969 -2.652 -3.089 1.00 0.00 N ATOM 180 CA CYS A 16 1.099 -1.705 -4.196 1.00 0.00 C ATOM 181 C CYS A 16 2.475 -1.802 -4.857 1.00 0.00 C ATOM 182 O CYS A 16 3.414 -2.362 -4.298 1.00 0.00 O ATOM 183 CB CYS A 16 0.889 -0.272 -3.706 1.00 0.00 C ATOM 184 SG CYS A 16 -0.809 0.058 -3.195 1.00 0.00 S ATOM 0 H CYS A 16 0.848 -2.205 -2.180 1.00 0.00 H new ATOM 0 HA CYS A 16 0.334 -1.962 -4.929 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.559 -0.079 -2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.165 0.422 -4.500 1.00 0.00 H new ATOM 189 N LYS A 17 2.577 -1.236 -6.065 1.00 0.00 N ATOM 190 CA LYS A 17 3.776 -1.216 -6.880 1.00 0.00 C ATOM 191 C LYS A 17 4.702 -0.089 -6.404 1.00 0.00 C ATOM 192 O LYS A 17 5.838 -0.355 -6.012 1.00 0.00 O ATOM 193 CB LYS A 17 3.356 -1.033 -8.341 1.00 0.00 C ATOM 194 CG LYS A 17 2.621 -2.276 -8.861 1.00 0.00 C ATOM 195 CD LYS A 17 2.060 -2.009 -10.263 1.00 0.00 C ATOM 196 CE LYS A 17 1.244 -3.214 -10.745 1.00 0.00 C ATOM 197 NZ LYS A 17 0.623 -2.945 -12.055 1.00 0.00 N ATOM 0 H LYS A 17 1.790 -0.763 -6.510 1.00 0.00 H new ATOM 0 HA LYS A 17 4.330 -2.151 -6.789 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.710 -0.160 -8.431 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.236 -0.843 -8.955 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.303 -3.126 -8.890 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.811 -2.540 -8.181 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.432 -1.118 -10.248 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.876 -1.812 -10.958 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.890 -4.089 -10.818 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.471 -3.449 -10.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.077 -3.777 -12.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.011 -2.124 -11.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.365 -2.744 -12.756 1.00 0.00 H new ATOM 211 N ASP A 18 4.215 1.160 -6.415 1.00 0.00 N ATOM 212 CA ASP A 18 4.903 2.314 -5.853 1.00 0.00 C ATOM 213 C ASP A 18 4.343 2.539 -4.451 1.00 0.00 C ATOM 214 O ASP A 18 3.380 3.281 -4.280 1.00 0.00 O ATOM 215 CB ASP A 18 4.684 3.535 -6.759 1.00 0.00 C ATOM 216 CG ASP A 18 5.320 4.788 -6.160 1.00 0.00 C ATOM 217 OD1 ASP A 18 4.611 5.746 -5.860 1.00 0.00 O ATOM 218 OD2 ASP A 18 6.671 4.748 -5.986 1.00 0.00 O ATOM 0 H ASP A 18 3.311 1.393 -6.826 1.00 0.00 H new ATOM 0 HA ASP A 18 5.979 2.150 -5.790 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.111 3.342 -7.743 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.616 3.699 -6.901 1.00 0.00 H new ATOM 224 N ARG A 19 4.797 1.706 -3.513 1.00 0.00 N ATOM 225 CA ARG A 19 4.233 1.560 -2.183 1.00 0.00 C ATOM 226 C ARG A 19 4.988 2.465 -1.193 1.00 0.00 C ATOM 227 O ARG A 19 6.157 2.772 -1.427 1.00 0.00 O ATOM 228 CB ARG A 19 4.389 0.073 -1.780 1.00 0.00 C ATOM 229 CG ARG A 19 5.882 -0.369 -1.470 1.00 0.00 C ATOM 230 CD ARG A 19 6.200 -1.781 -2.000 1.00 0.00 C ATOM 231 NE ARG A 19 6.271 -1.876 -3.469 1.00 0.00 N ATOM 232 CZ ARG A 19 6.215 -3.041 -4.139 1.00 0.00 C ATOM 233 NH1 ARG A 19 5.844 -4.180 -3.534 1.00 0.00 N ATOM 234 NH2 ARG A 19 6.536 -3.063 -5.438 1.00 0.00 N ATOM 0 H ARG A 19 5.598 1.095 -3.671 1.00 0.00 H new ATOM 0 HA ARG A 19 3.183 1.851 -2.170 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.776 -0.118 -0.899 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.997 -0.552 -2.583 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.570 0.348 -1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.050 -0.342 -0.393 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.151 -2.108 -1.580 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.438 -2.472 -1.639 1.00 0.00 H new ATOM 0 HE ARG A 19 6.368 -1.014 -4.005 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.597 -4.175 -2.544 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.809 -5.051 -4.064 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.819 -2.203 -5.908 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.498 -3.940 -5.958 1.00 0.00 H new ATOM 263 N SER A 21 7.206 3.694 1.965 1.00 0.00 N ATOM 264 CA SER A 21 8.593 3.330 2.178 1.00 0.00 C ATOM 265 C SER A 21 8.797 2.270 3.243 1.00 0.00 C ATOM 266 O SER A 21 9.806 1.571 3.210 1.00 0.00 O ATOM 267 CB SER A 21 9.338 4.558 2.640 1.00 0.00 C ATOM 268 OG SER A 21 8.633 5.236 3.662 1.00 0.00 O ATOM 0 HA SER A 21 8.954 2.928 1.231 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.324 4.271 3.005 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.494 5.230 1.796 1.00 0.00 H new ATOM 0 HG SER A 21 7.672 5.203 3.474 1.00 0.00 H new ATOM 274 N TYR A 22 7.890 2.192 4.217 1.00 0.00 N ATOM 275 CA TYR A 22 7.984 1.201 5.267 1.00 0.00 C ATOM 276 C TYR A 22 8.091 -0.205 4.681 1.00 0.00 C ATOM 277 O TYR A 22 8.833 -1.023 5.224 1.00 0.00 O ATOM 278 CB TYR A 22 6.782 1.318 6.220 1.00 0.00 C ATOM 279 CG TYR A 22 5.688 2.325 5.898 1.00 0.00 C ATOM 280 CD1 TYR A 22 5.956 3.698 6.067 1.00 0.00 C ATOM 281 CD2 TYR A 22 4.397 1.909 5.520 1.00 0.00 C ATOM 282 CE1 TYR A 22 4.937 4.647 5.892 1.00 0.00 C ATOM 283 CE2 TYR A 22 3.367 2.859 5.392 1.00 0.00 C ATOM 284 CZ TYR A 22 3.639 4.227 5.562 1.00 0.00 C ATOM 285 OH TYR A 22 2.643 5.144 5.399 1.00 0.00 O ATOM 0 H TYR A 22 7.082 2.810 4.293 1.00 0.00 H new ATOM 0 HA TYR A 22 8.892 1.388 5.840 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.316 0.335 6.287 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.168 1.556 7.211 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.951 4.022 6.333 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.198 0.865 5.329 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.151 5.699 6.011 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.363 2.535 5.162 1.00 0.00 H new ATOM 0 HH TYR A 22 1.808 4.683 5.172 1.00 0.00 H new ATOM 295 N CYS A 23 7.369 -0.488 3.591 1.00 0.00 N ATOM 296 CA CYS A 23 7.551 -1.761 2.881 1.00 0.00 C ATOM 297 C CYS A 23 8.431 -1.520 1.648 1.00 0.00 C ATOM 298 O CYS A 23 8.129 -1.927 0.533 1.00 0.00 O ATOM 299 CB CYS A 23 6.191 -2.346 2.547 1.00 0.00 C ATOM 300 SG CYS A 23 6.261 -3.876 1.568 1.00 0.00 S ATOM 0 H CYS A 23 6.667 0.132 3.187 1.00 0.00 H new ATOM 0 HA CYS A 23 8.064 -2.495 3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.655 -2.546 3.475 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.612 -1.603 1.999 1.00 0.00 H new ATOM 305 N GLY A 24 9.539 -0.830 1.864 1.00 0.00 N ATOM 306 CA GLY A 24 10.486 -0.441 0.831 1.00 0.00 C ATOM 307 C GLY A 24 11.840 -0.114 1.449 1.00 0.00 C ATOM 308 O GLY A 24 12.325 1.010 1.330 1.00 0.00 O ATOM 0 H GLY A 24 9.813 -0.515 2.794 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.595 -1.248 0.106 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.107 0.426 0.289 1.00 0.00 H new ATOM 312 N GLN A 25 12.446 -1.107 2.112 1.00 0.00 N ATOM 313 CA GLN A 25 13.728 -0.968 2.793 1.00 0.00 C ATOM 314 C GLN A 25 14.314 -2.374 2.957 1.00 0.00 C ATOM 315 O GLN A 25 14.561 -2.841 4.067 1.00 0.00 O ATOM 316 CB GLN A 25 13.505 -0.255 4.196 1.00 0.00 C ATOM 317 CG GLN A 25 12.143 -0.631 4.808 1.00 0.00 C ATOM 318 CD GLN A 25 12.010 -0.075 6.224 1.00 0.00 C ATOM 319 OE1 GLN A 25 11.434 0.992 6.424 1.00 0.00 O ATOM 320 NE2 GLN A 25 12.540 -0.796 7.213 1.00 0.00 N ATOM 0 H GLN A 25 12.048 -2.043 2.188 1.00 0.00 H new ATOM 0 HA GLN A 25 14.423 -0.352 2.223 1.00 0.00 H new ATOM 0 HB2 GLN A 25 14.304 -0.539 4.881 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.563 0.826 4.070 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.339 -0.242 4.183 1.00 0.00 H new ATOM 0 HG3 GLN A 25 12.035 -1.715 4.827 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.010 -1.677 7.006 1.00 0.00 H new ATOM 0 HE22 GLN A 25 12.475 -0.466 8.176 1.00 0.00 H new