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 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.233 X(o=0.23,f=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.69! C(o=-2.7!,f=-3.6!) 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 -31:sc= 0.281 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) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -0.955 5.201 0.443 1.00 0.00 N ATOM 11 CA CYS A 2 -1.547 4.343 -0.588 1.00 0.00 C ATOM 12 C CYS A 2 -2.814 3.651 -0.071 1.00 0.00 C ATOM 13 O CYS A 2 -3.846 3.831 -0.710 1.00 0.00 O ATOM 14 CB CYS A 2 -0.537 3.253 -1.028 1.00 0.00 C ATOM 15 SG CYS A 2 -1.265 2.188 -2.303 1.00 0.00 S ATOM 0 HA CYS A 2 -1.804 4.980 -1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.369 3.722 -1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.244 2.652 -0.167 1.00 0.00 H new ATOM 20 N CYS A 3 -2.820 2.924 1.066 1.00 0.00 N ATOM 21 CA CYS A 3 -4.088 2.585 1.684 1.00 0.00 C ATOM 22 C CYS A 3 -4.638 3.806 2.431 1.00 0.00 C ATOM 23 O CYS A 3 -5.651 3.690 3.118 1.00 0.00 O ATOM 24 CB CYS A 3 -3.889 1.394 2.632 1.00 0.00 C ATOM 25 SG CYS A 3 -5.239 0.219 2.446 1.00 0.00 S ATOM 0 H CYS A 3 -1.990 2.579 1.548 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.813 2.299 0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.939 0.904 2.418 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.842 1.744 3.663 1.00 0.00 H new ATOM 30 N GLY A 4 -3.984 4.973 2.284 1.00 0.00 N ATOM 31 CA GLY A 4 -4.352 6.221 2.942 1.00 0.00 C ATOM 32 C GLY A 4 -5.824 6.593 2.802 1.00 0.00 C ATOM 33 O GLY A 4 -6.430 7.121 3.732 1.00 0.00 O ATOM 0 H GLY A 4 -3.163 5.067 1.686 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.107 6.145 4.002 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.745 7.028 2.531 1.00 0.00 H new ATOM 37 N SER A 5 -6.369 6.304 1.628 1.00 0.00 N ATOM 38 CA SER A 5 -7.750 6.594 1.251 1.00 0.00 C ATOM 39 C SER A 5 -8.313 5.497 0.336 1.00 0.00 C ATOM 40 O SER A 5 -9.041 5.814 -0.603 1.00 0.00 O ATOM 41 CB SER A 5 -7.789 7.952 0.531 1.00 0.00 C ATOM 42 OG SER A 5 -7.249 8.968 1.350 1.00 0.00 O ATOM 0 H SER A 5 -5.844 5.845 0.884 1.00 0.00 H new ATOM 0 HA SER A 5 -8.367 6.627 2.149 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.226 7.891 -0.400 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.817 8.199 0.267 1.00 0.00 H new ATOM 0 HG SER A 5 -7.281 9.824 0.874 1.00 0.00 H new ATOM 48 N TYR A 6 -7.980 4.218 0.581 1.00 0.00 N ATOM 49 CA TYR A 6 -8.401 3.106 -0.271 1.00 0.00 C ATOM 50 C TYR A 6 -8.651 1.869 0.611 1.00 0.00 C ATOM 51 O TYR A 6 -7.996 1.749 1.646 1.00 0.00 O ATOM 52 CB TYR A 6 -7.309 2.845 -1.320 1.00 0.00 C ATOM 53 CG TYR A 6 -7.212 3.943 -2.366 1.00 0.00 C ATOM 54 CD1 TYR A 6 -6.391 5.067 -2.154 1.00 0.00 C ATOM 55 CD2 TYR A 6 -7.965 3.848 -3.552 1.00 0.00 C ATOM 56 CE1 TYR A 6 -6.315 6.083 -3.122 1.00 0.00 C ATOM 57 CE2 TYR A 6 -7.894 4.867 -4.518 1.00 0.00 C ATOM 58 CZ TYR A 6 -7.067 5.983 -4.305 1.00 0.00 C ATOM 59 OH TYR A 6 -6.998 6.968 -5.246 1.00 0.00 O ATOM 0 H TYR A 6 -7.411 3.932 1.378 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.327 3.342 -0.795 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.347 2.745 -0.817 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.510 1.896 -1.816 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.817 5.149 -1.243 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -8.599 2.990 -3.720 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.679 6.940 -2.957 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -8.476 4.792 -5.425 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.579 6.740 -6.001 1.00 0.00 H new ATOM 69 N PRO A 7 -9.621 0.981 0.296 1.00 0.00 N ATOM 70 CA PRO A 7 -10.249 0.159 1.331 1.00 0.00 C ATOM 71 C PRO A 7 -9.485 -1.149 1.561 1.00 0.00 C ATOM 72 O PRO A 7 -9.009 -1.763 0.608 1.00 0.00 O ATOM 73 CB PRO A 7 -11.679 -0.123 0.855 1.00 0.00 C ATOM 74 CG PRO A 7 -11.883 0.911 -0.245 1.00 0.00 C ATOM 75 CD PRO A 7 -10.497 0.952 -0.867 1.00 0.00 C ATOM 0 HA PRO A 7 -10.244 0.683 2.287 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -11.786 -1.140 0.478 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -12.404 -0.004 1.661 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.647 0.606 -0.960 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.186 1.880 0.151 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.309 0.080 -1.493 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.362 1.831 -1.497 1.00 0.00 H new ATOM 83 N ASN A 8 -9.421 -1.592 2.824 1.00 0.00 N ATOM 84 CA ASN A 8 -8.713 -2.784 3.290 1.00 0.00 C ATOM 85 C ASN A 8 -9.458 -4.087 2.955 1.00 0.00 C ATOM 86 O ASN A 8 -9.396 -5.047 3.722 1.00 0.00 O ATOM 87 CB ASN A 8 -8.479 -2.634 4.806 1.00 0.00 C ATOM 88 CG ASN A 8 -7.105 -3.194 5.180 1.00 0.00 C ATOM 89 OD1 ASN A 8 -6.322 -2.525 5.850 1.00 0.00 O ATOM 90 ND2 ASN A 8 -6.779 -4.395 4.701 1.00 0.00 N ATOM 0 H ASN A 8 -9.888 -1.100 3.586 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.759 -2.860 2.768 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.543 -1.584 5.090 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.258 -3.161 5.357 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.855 -4.785 4.888 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.454 -4.924 4.148 1.00 0.00 H new ATOM 97 N ALA A 9 -10.074 -4.166 1.769 1.00 0.00 N ATOM 98 CA ALA A 9 -10.478 -5.432 1.166 1.00 0.00 C ATOM 99 C ALA A 9 -9.287 -6.387 1.052 1.00 0.00 C ATOM 100 O ALA A 9 -9.321 -7.515 1.539 1.00 0.00 O ATOM 101 CB ALA A 9 -11.085 -5.150 -0.212 1.00 0.00 C ATOM 0 H ALA A 9 -10.305 -3.349 1.203 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.222 -5.915 1.799 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.391 -6.089 -0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -11.953 -4.500 -0.101 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.343 -4.660 -0.843 1.00 0.00 H new ATOM 107 N ALA A 10 -8.236 -5.889 0.409 1.00 0.00 N ATOM 108 CA ALA A 10 -6.949 -6.537 0.194 1.00 0.00 C ATOM 109 C ALA A 10 -5.918 -5.443 -0.096 1.00 0.00 C ATOM 110 O ALA A 10 -5.439 -5.301 -1.219 1.00 0.00 O ATOM 111 CB ALA A 10 -7.067 -7.533 -0.965 1.00 0.00 C ATOM 0 H ALA A 10 -8.264 -4.957 -0.004 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.633 -7.098 1.073 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.105 -8.019 -1.127 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.817 -8.286 -0.723 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.363 -7.004 -1.871 1.00 0.00 H new ATOM 117 N CYS A 11 -5.624 -4.637 0.930 1.00 0.00 N ATOM 118 CA CYS A 11 -4.901 -3.379 0.818 1.00 0.00 C ATOM 119 C CYS A 11 -4.152 -3.140 2.121 1.00 0.00 C ATOM 120 O CYS A 11 -4.741 -2.784 3.137 1.00 0.00 O ATOM 121 CB CYS A 11 -5.914 -2.263 0.532 1.00 0.00 C ATOM 122 SG CYS A 11 -5.275 -0.577 0.556 1.00 0.00 S ATOM 0 H CYS A 11 -5.894 -4.855 1.889 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.176 -3.401 0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.358 -2.447 -0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.718 -2.335 1.265 1.00 0.00 H new ATOM 127 N HIS A 12 -2.837 -3.339 2.058 1.00 0.00 N ATOM 128 CA HIS A 12 -1.855 -2.852 3.008 1.00 0.00 C ATOM 129 C HIS A 12 -0.980 -1.874 2.211 1.00 0.00 C ATOM 130 O HIS A 12 -0.982 -1.927 0.980 1.00 0.00 O ATOM 131 CB HIS A 12 -1.091 -4.076 3.561 1.00 0.00 C ATOM 132 CG HIS A 12 -0.474 -3.973 4.951 1.00 0.00 C ATOM 133 ND1 HIS A 12 0.917 -4.045 5.070 1.00 0.00 N ATOM 134 CD2 HIS A 12 -1.003 -3.811 6.221 1.00 0.00 C ATOM 135 CE1 HIS A 12 1.173 -3.928 6.373 1.00 0.00 C ATOM 136 NE2 HIS A 12 0.058 -3.782 7.102 1.00 0.00 N ATOM 0 H HIS A 12 -2.412 -3.873 1.300 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.266 -2.332 3.873 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.777 -4.923 3.563 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.292 -4.315 2.859 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.049 -3.724 6.474 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.167 -3.949 6.794 1.00 0.00 H new ATOM 0 HE2 HIS A 12 0.004 -3.671 8.114 1.00 0.00 H new ATOM 144 N PRO A 13 -0.248 -0.973 2.875 1.00 0.00 N ATOM 145 CA PRO A 13 0.740 -0.062 2.319 1.00 0.00 C ATOM 146 C PRO A 13 1.972 -0.823 1.771 1.00 0.00 C ATOM 147 O PRO A 13 3.101 -0.459 2.096 1.00 0.00 O ATOM 148 CB PRO A 13 1.038 0.807 3.534 1.00 0.00 C ATOM 149 CG PRO A 13 0.961 -0.079 4.732 1.00 0.00 C ATOM 150 CD PRO A 13 -0.339 -0.724 4.299 1.00 0.00 C ATOM 0 HA PRO A 13 0.413 0.512 1.452 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.026 1.260 3.452 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.319 1.623 3.611 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.793 -0.777 4.821 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.895 0.460 5.677 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.504 -1.655 4.841 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.183 -0.071 4.521 1.00 0.00 H new ATOM 158 N CYS A 14 1.773 -1.930 1.028 1.00 0.00 N ATOM 159 CA CYS A 14 2.824 -2.949 0.834 1.00 0.00 C ATOM 160 C CYS A 14 2.388 -3.863 -0.309 1.00 0.00 C ATOM 161 O CYS A 14 3.130 -4.039 -1.273 1.00 0.00 O ATOM 162 CB CYS A 14 3.037 -3.678 2.157 1.00 0.00 C ATOM 163 SG CYS A 14 4.213 -5.019 2.028 1.00 0.00 S ATOM 0 H CYS A 14 0.895 -2.141 0.553 1.00 0.00 H new ATOM 0 HA CYS A 14 3.784 -2.516 0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.385 -2.967 2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.083 -4.070 2.508 1.00 0.00 H new ATOM 168 N SER A 15 1.151 -4.377 -0.235 1.00 0.00 N ATOM 169 CA SER A 15 0.468 -5.033 -1.340 1.00 0.00 C ATOM 170 C SER A 15 0.354 -4.106 -2.560 1.00 0.00 C ATOM 171 O SER A 15 0.227 -4.601 -3.679 1.00 0.00 O ATOM 172 CB SER A 15 -0.935 -5.435 -0.871 1.00 0.00 C ATOM 173 OG SER A 15 -0.853 -6.165 0.336 1.00 0.00 O ATOM 0 H SER A 15 0.592 -4.343 0.618 1.00 0.00 H new ATOM 0 HA SER A 15 1.043 -5.909 -1.640 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.547 -4.545 -0.726 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.424 -6.037 -1.637 1.00 0.00 H new ATOM 0 HG SER A 15 -1.754 -6.416 0.628 1.00 0.00 H new ATOM 179 N CYS A 16 0.409 -2.777 -2.364 1.00 0.00 N ATOM 180 CA CYS A 16 0.458 -1.813 -3.461 1.00 0.00 C ATOM 181 C CYS A 16 1.669 -2.093 -4.361 1.00 0.00 C ATOM 182 O CYS A 16 2.665 -2.667 -3.926 1.00 0.00 O ATOM 183 CB CYS A 16 0.557 -0.379 -2.924 1.00 0.00 C ATOM 184 SG CYS A 16 -0.900 0.190 -2.016 1.00 0.00 S ATOM 0 H CYS A 16 0.420 -2.348 -1.439 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.461 -1.917 -4.037 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.426 -0.310 -2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.733 0.297 -3.761 1.00 0.00 H new ATOM 189 N LYS A 17 1.576 -1.682 -5.631 1.00 0.00 N ATOM 190 CA LYS A 17 2.595 -1.935 -6.634 1.00 0.00 C ATOM 191 C LYS A 17 3.856 -1.127 -6.312 1.00 0.00 C ATOM 192 O LYS A 17 4.920 -1.713 -6.123 1.00 0.00 O ATOM 193 CB LYS A 17 2.032 -1.566 -8.007 1.00 0.00 C ATOM 194 CG LYS A 17 1.032 -2.622 -8.495 1.00 0.00 C ATOM 195 CD LYS A 17 0.494 -2.224 -9.875 1.00 0.00 C ATOM 196 CE LYS A 17 -0.467 -3.293 -10.405 1.00 0.00 C ATOM 197 NZ LYS A 17 -0.979 -2.928 -11.738 1.00 0.00 N ATOM 0 H LYS A 17 0.777 -1.158 -5.987 1.00 0.00 H new ATOM 0 HA LYS A 17 2.871 -2.989 -6.637 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.542 -0.594 -7.953 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.847 -1.473 -8.725 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.516 -3.597 -8.550 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.209 -2.714 -7.786 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.020 -1.265 -9.809 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.323 -2.094 -10.571 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.045 -4.254 -10.459 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.300 -3.414 -9.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.628 -3.668 -12.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.487 -2.023 -11.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.184 -2.836 -12.402 1.00 0.00 H new ATOM 211 N ASP A 18 3.731 0.204 -6.232 1.00 0.00 N ATOM 212 CA ASP A 18 4.789 1.101 -5.782 1.00 0.00 C ATOM 213 C ASP A 18 4.392 1.615 -4.401 1.00 0.00 C ATOM 214 O ASP A 18 3.651 2.590 -4.286 1.00 0.00 O ATOM 215 CB ASP A 18 4.974 2.248 -6.787 1.00 0.00 C ATOM 216 CG ASP A 18 6.150 3.133 -6.380 1.00 0.00 C ATOM 217 OD1 ASP A 18 5.933 4.236 -5.884 1.00 0.00 O ATOM 218 OD2 ASP A 18 7.391 2.597 -6.566 1.00 0.00 O ATOM 0 H ASP A 18 2.872 0.692 -6.485 1.00 0.00 H new ATOM 0 HA ASP A 18 5.746 0.583 -5.718 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.145 1.842 -7.784 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.063 2.845 -6.838 1.00 0.00 H new ATOM 224 N ARG A 19 4.662 0.789 -3.387 1.00 0.00 N ATOM 225 CA ARG A 19 4.063 0.908 -2.069 1.00 0.00 C ATOM 226 C ARG A 19 4.782 1.937 -1.189 1.00 0.00 C ATOM 227 O ARG A 19 5.923 2.309 -1.461 1.00 0.00 O ATOM 228 CB ARG A 19 4.082 -0.493 -1.430 1.00 0.00 C ATOM 229 CG ARG A 19 5.455 -1.123 -1.053 1.00 0.00 C ATOM 230 CD ARG A 19 6.661 -0.848 -1.964 1.00 0.00 C ATOM 231 NE ARG A 19 6.700 -1.634 -3.216 1.00 0.00 N ATOM 232 CZ ARG A 19 7.626 -1.442 -4.172 1.00 0.00 C ATOM 233 NH1 ARG A 19 8.574 -0.503 -4.032 1.00 0.00 N ATOM 234 NH2 ARG A 19 7.603 -2.192 -5.280 1.00 0.00 N ATOM 0 H ARG A 19 5.314 0.009 -3.467 1.00 0.00 H new ATOM 0 HA ARG A 19 3.041 1.275 -2.162 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.477 -0.452 -0.524 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.582 -1.176 -2.116 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.712 -0.782 -0.050 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.320 -2.203 -0.998 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.668 0.212 -2.219 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.573 -1.047 -1.401 1.00 0.00 H new ATOM 0 HE ARG A 19 5.993 -2.354 -3.361 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.598 0.076 -3.193 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.270 -0.368 -4.765 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.885 -2.907 -5.397 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.304 -2.049 -6.007 1.00 0.00 H new ATOM 263 N SER A 21 7.098 3.181 1.556 1.00 0.00 N ATOM 264 CA SER A 21 8.431 2.628 1.636 1.00 0.00 C ATOM 265 C SER A 21 8.664 1.802 2.893 1.00 0.00 C ATOM 266 O SER A 21 9.633 1.050 2.932 1.00 0.00 O ATOM 267 CB SER A 21 9.435 3.755 1.658 1.00 0.00 C ATOM 268 OG SER A 21 9.079 4.762 2.586 1.00 0.00 O ATOM 0 HA SER A 21 8.546 1.979 0.768 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.419 3.360 1.911 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.513 4.191 0.662 1.00 0.00 H new ATOM 0 HG SER A 21 8.103 4.808 2.660 1.00 0.00 H new ATOM 274 N TYR A 22 7.828 1.959 3.926 1.00 0.00 N ATOM 275 CA TYR A 22 7.985 1.222 5.162 1.00 0.00 C ATOM 276 C TYR A 22 8.063 -0.283 4.914 1.00 0.00 C ATOM 277 O TYR A 22 8.796 -0.962 5.634 1.00 0.00 O ATOM 278 CB TYR A 22 6.836 1.537 6.134 1.00 0.00 C ATOM 279 CG TYR A 22 5.676 2.412 5.686 1.00 0.00 C ATOM 280 CD1 TYR A 22 5.888 3.789 5.480 1.00 0.00 C ATOM 281 CD2 TYR A 22 4.368 1.893 5.619 1.00 0.00 C ATOM 282 CE1 TYR A 22 4.795 4.656 5.310 1.00 0.00 C ATOM 283 CE2 TYR A 22 3.274 2.770 5.514 1.00 0.00 C ATOM 284 CZ TYR A 22 3.486 4.149 5.356 1.00 0.00 C ATOM 285 OH TYR A 22 2.422 4.994 5.231 1.00 0.00 O ATOM 0 H TYR A 22 7.033 2.598 3.919 1.00 0.00 H new ATOM 0 HA TYR A 22 8.926 1.539 5.611 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.417 0.585 6.459 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.276 2.008 7.013 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.894 4.180 5.453 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.206 0.826 5.648 1.00 0.00 H new ATOM 0 HE1 TYR A 22 4.961 5.710 5.144 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.267 2.382 5.555 1.00 0.00 H new ATOM 0 HH TYR A 22 1.589 4.481 5.284 1.00 0.00 H new ATOM 295 N CYS A 23 7.353 -0.804 3.904 1.00 0.00 N ATOM 296 CA CYS A 23 7.380 -2.272 3.698 1.00 0.00 C ATOM 297 C CYS A 23 8.594 -2.674 2.822 1.00 0.00 C ATOM 298 O CYS A 23 8.781 -3.838 2.473 1.00 0.00 O ATOM 299 CB CYS A 23 6.018 -2.730 3.132 1.00 0.00 C ATOM 300 SG CYS A 23 6.025 -4.139 1.982 1.00 0.00 S ATOM 0 H CYS A 23 6.781 -0.273 3.247 1.00 0.00 H new ATOM 0 HA CYS A 23 7.520 -2.791 4.646 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.371 -2.983 3.972 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.561 -1.881 2.623 1.00 0.00 H new ATOM 305 N GLY A 24 9.513 -1.742 2.579 1.00 0.00 N ATOM 306 CA GLY A 24 10.780 -1.954 1.897 1.00 0.00 C ATOM 307 C GLY A 24 11.832 -1.046 2.524 1.00 0.00 C ATOM 308 O GLY A 24 12.489 -0.277 1.826 1.00 0.00 O ATOM 0 H GLY A 24 9.384 -0.772 2.868 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.084 -2.998 1.980 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.678 -1.736 0.834 1.00 0.00 H new ATOM 312 N GLN A 25 11.957 -1.129 3.854 1.00 0.00 N ATOM 313 CA GLN A 25 12.821 -0.258 4.653 1.00 0.00 C ATOM 314 C GLN A 25 12.793 -0.770 6.094 1.00 0.00 C ATOM 315 O GLN A 25 13.841 -1.020 6.685 1.00 0.00 O ATOM 316 CB GLN A 25 12.317 1.225 4.586 1.00 0.00 C ATOM 317 CG GLN A 25 13.171 2.132 5.480 1.00 0.00 C ATOM 318 CD GLN A 25 12.745 3.590 5.323 1.00 0.00 C ATOM 319 OE1 GLN A 25 13.490 4.405 4.785 1.00 0.00 O ATOM 320 NE2 GLN A 25 11.540 3.925 5.791 1.00 0.00 N ATOM 0 H GLN A 25 11.451 -1.816 4.413 1.00 0.00 H new ATOM 0 HA GLN A 25 13.840 -0.276 4.266 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.356 1.581 3.556 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.275 1.274 4.901 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.069 1.827 6.521 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.224 2.024 5.218 1.00 0.00 H new ATOM 0 HE21 GLN A 25 10.950 3.219 6.232 1.00 0.00 H new ATOM 0 HE22 GLN A 25 11.210 4.886 5.708 1.00 0.00 H new