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= 0.527 K(o=0.53,f=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.84! C(o=-2.8!,f=-2.5!) 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 -37:sc= 0.177 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.76 K(o=0.76,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -1.861 4.452 -0.526 1.00 0.00 N ATOM 11 CA CYS A 2 -2.194 3.088 -0.941 1.00 0.00 C ATOM 12 C CYS A 2 -3.228 2.484 0.032 1.00 0.00 C ATOM 13 O CYS A 2 -4.324 2.173 -0.430 1.00 0.00 O ATOM 14 CB CYS A 2 -0.882 2.251 -0.980 1.00 0.00 C ATOM 15 SG CYS A 2 -1.175 0.512 -1.393 1.00 0.00 S ATOM 0 HA CYS A 2 -2.641 3.085 -1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.201 2.684 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.388 2.312 -0.010 1.00 0.00 H new ATOM 20 N CYS A 3 -2.971 2.362 1.352 1.00 0.00 N ATOM 21 CA CYS A 3 -4.036 2.254 2.339 1.00 0.00 C ATOM 22 C CYS A 3 -4.146 3.626 3.011 1.00 0.00 C ATOM 23 O CYS A 3 -4.399 3.734 4.209 1.00 0.00 O ATOM 24 CB CYS A 3 -3.727 1.101 3.311 1.00 0.00 C ATOM 25 SG CYS A 3 -4.867 -0.274 3.060 1.00 0.00 S ATOM 0 H CYS A 3 -2.031 2.337 1.746 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.002 2.006 1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.702 0.761 3.164 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.800 1.457 4.339 1.00 0.00 H new ATOM 30 N GLY A 4 -3.984 4.680 2.196 1.00 0.00 N ATOM 31 CA GLY A 4 -4.345 6.046 2.535 1.00 0.00 C ATOM 32 C GLY A 4 -5.859 6.154 2.735 1.00 0.00 C ATOM 33 O GLY A 4 -6.418 5.578 3.666 1.00 0.00 O ATOM 0 H GLY A 4 -3.587 4.593 1.261 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.827 6.353 3.444 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.026 6.723 1.742 1.00 0.00 H new ATOM 37 N SER A 5 -6.530 6.897 1.857 1.00 0.00 N ATOM 38 CA SER A 5 -7.961 7.166 1.925 1.00 0.00 C ATOM 39 C SER A 5 -8.744 6.062 1.199 1.00 0.00 C ATOM 40 O SER A 5 -9.704 6.363 0.493 1.00 0.00 O ATOM 41 CB SER A 5 -8.227 8.532 1.280 1.00 0.00 C ATOM 42 OG SER A 5 -7.435 9.521 1.906 1.00 0.00 O ATOM 0 H SER A 5 -6.078 7.340 1.057 1.00 0.00 H new ATOM 0 HA SER A 5 -8.291 7.180 2.964 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.999 8.492 0.215 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.283 8.788 1.371 1.00 0.00 H new ATOM 0 HG SER A 5 -7.608 10.391 1.489 1.00 0.00 H new ATOM 48 N TYR A 6 -8.329 4.793 1.349 1.00 0.00 N ATOM 49 CA TYR A 6 -8.923 3.652 0.654 1.00 0.00 C ATOM 50 C TYR A 6 -9.184 2.503 1.637 1.00 0.00 C ATOM 51 O TYR A 6 -8.507 2.427 2.662 1.00 0.00 O ATOM 52 CB TYR A 6 -7.961 3.190 -0.448 1.00 0.00 C ATOM 53 CG TYR A 6 -7.691 4.276 -1.469 1.00 0.00 C ATOM 54 CD1 TYR A 6 -8.721 4.690 -2.335 1.00 0.00 C ATOM 55 CD2 TYR A 6 -6.429 4.895 -1.537 1.00 0.00 C ATOM 56 CE1 TYR A 6 -8.500 5.738 -3.243 1.00 0.00 C ATOM 57 CE2 TYR A 6 -6.202 5.931 -2.460 1.00 0.00 C ATOM 58 CZ TYR A 6 -7.240 6.358 -3.308 1.00 0.00 C ATOM 59 OH TYR A 6 -7.029 7.371 -4.196 1.00 0.00 O ATOM 0 H TYR A 6 -7.560 4.533 1.967 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.875 3.949 0.215 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.020 2.876 0.003 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -8.380 2.318 -0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -9.683 4.200 -2.301 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.634 4.574 -0.880 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -9.298 6.068 -3.892 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.230 6.399 -2.518 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.107 7.692 -4.113 1.00 0.00 H new ATOM 69 N PRO A 7 -10.136 1.597 1.332 1.00 0.00 N ATOM 70 CA PRO A 7 -10.392 0.380 2.100 1.00 0.00 C ATOM 71 C PRO A 7 -9.148 -0.494 2.303 1.00 0.00 C ATOM 72 O PRO A 7 -8.095 -0.258 1.719 1.00 0.00 O ATOM 73 CB PRO A 7 -11.456 -0.394 1.325 1.00 0.00 C ATOM 74 CG PRO A 7 -12.212 0.690 0.571 1.00 0.00 C ATOM 75 CD PRO A 7 -11.137 1.734 0.280 1.00 0.00 C ATOM 0 HA PRO A 7 -10.715 0.652 3.105 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -11.008 -1.118 0.644 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -12.113 -0.950 1.994 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.657 0.305 -0.347 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -13.023 1.105 1.170 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.693 1.571 -0.702 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.561 2.738 0.276 1.00 0.00 H new ATOM 83 N ASN A 8 -9.316 -1.518 3.145 1.00 0.00 N ATOM 84 CA ASN A 8 -8.296 -2.388 3.698 1.00 0.00 C ATOM 85 C ASN A 8 -8.441 -3.828 3.159 1.00 0.00 C ATOM 86 O ASN A 8 -7.533 -4.634 3.351 1.00 0.00 O ATOM 87 CB ASN A 8 -8.433 -2.381 5.231 1.00 0.00 C ATOM 88 CG ASN A 8 -7.048 -2.359 5.875 1.00 0.00 C ATOM 89 OD1 ASN A 8 -6.746 -1.488 6.687 1.00 0.00 O ATOM 90 ND2 ASN A 8 -6.180 -3.278 5.458 1.00 0.00 N ATOM 0 H ASN A 8 -10.246 -1.773 3.478 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.312 -2.024 3.403 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.006 -1.510 5.550 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.983 -3.263 5.560 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.224 -3.276 5.814 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.471 -3.985 4.782 1.00 0.00 H new ATOM 97 N ALA A 9 -9.581 -4.169 2.529 1.00 0.00 N ATOM 98 CA ALA A 9 -10.037 -5.537 2.273 1.00 0.00 C ATOM 99 C ALA A 9 -8.965 -6.408 1.629 1.00 0.00 C ATOM 100 O ALA A 9 -8.697 -7.523 2.070 1.00 0.00 O ATOM 101 CB ALA A 9 -11.270 -5.469 1.363 1.00 0.00 C ATOM 0 H ALA A 9 -10.231 -3.468 2.173 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.277 -6.000 3.230 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.627 -6.478 1.159 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.056 -4.899 1.858 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.004 -4.982 0.425 1.00 0.00 H new ATOM 107 N ALA A 10 -8.366 -5.854 0.584 1.00 0.00 N ATOM 108 CA ALA A 10 -7.245 -6.417 -0.155 1.00 0.00 C ATOM 109 C ALA A 10 -6.199 -5.320 -0.338 1.00 0.00 C ATOM 110 O ALA A 10 -5.825 -4.976 -1.458 1.00 0.00 O ATOM 111 CB ALA A 10 -7.752 -6.961 -1.494 1.00 0.00 C ATOM 0 H ALA A 10 -8.664 -4.953 0.210 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.785 -7.246 0.383 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.918 -7.385 -2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.498 -7.735 -1.313 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.201 -6.151 -2.069 1.00 0.00 H new ATOM 117 N CYS A 11 -5.765 -4.742 0.787 1.00 0.00 N ATOM 118 CA CYS A 11 -4.977 -3.523 0.815 1.00 0.00 C ATOM 119 C CYS A 11 -4.094 -3.517 2.058 1.00 0.00 C ATOM 120 O CYS A 11 -4.582 -3.460 3.182 1.00 0.00 O ATOM 121 CB CYS A 11 -5.931 -2.325 0.818 1.00 0.00 C ATOM 122 SG CYS A 11 -5.069 -0.754 1.079 1.00 0.00 S ATOM 0 H CYS A 11 -5.959 -5.121 1.714 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.332 -3.464 -0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.467 -2.289 -0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.677 -2.461 1.601 1.00 0.00 H new ATOM 127 N HIS A 12 -2.784 -3.537 1.823 1.00 0.00 N ATOM 128 CA HIS A 12 -1.737 -3.109 2.732 1.00 0.00 C ATOM 129 C HIS A 12 -0.989 -2.033 1.935 1.00 0.00 C ATOM 130 O HIS A 12 -1.085 -2.020 0.706 1.00 0.00 O ATOM 131 CB HIS A 12 -0.884 -4.343 3.093 1.00 0.00 C ATOM 132 CG HIS A 12 -0.117 -4.300 4.425 1.00 0.00 C ATOM 133 ND1 HIS A 12 -0.801 -4.767 5.551 1.00 0.00 N ATOM 134 CD2 HIS A 12 1.154 -3.910 4.842 1.00 0.00 C ATOM 135 CE1 HIS A 12 0.045 -4.651 6.574 1.00 0.00 C ATOM 136 NE2 HIS A 12 1.225 -4.142 6.202 1.00 0.00 N ATOM 0 H HIS A 12 -2.408 -3.874 0.937 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.070 -2.698 3.685 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.539 -5.214 3.108 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.162 -4.501 2.292 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.937 -3.503 4.219 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.195 -4.935 7.588 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.025 -3.960 6.808 1.00 0.00 H new ATOM 144 N PRO A 13 -0.269 -1.123 2.593 1.00 0.00 N ATOM 145 CA PRO A 13 0.623 -0.135 2.019 1.00 0.00 C ATOM 146 C PRO A 13 1.841 -0.801 1.336 1.00 0.00 C ATOM 147 O PRO A 13 2.974 -0.415 1.621 1.00 0.00 O ATOM 148 CB PRO A 13 0.968 0.678 3.256 1.00 0.00 C ATOM 149 CG PRO A 13 1.033 -0.273 4.405 1.00 0.00 C ATOM 150 CD PRO A 13 -0.258 -0.974 4.029 1.00 0.00 C ATOM 0 HA PRO A 13 0.205 0.470 1.214 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.921 1.190 3.126 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.215 1.446 3.434 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.909 -0.922 4.394 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.007 0.210 5.382 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.322 -1.947 4.516 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.120 -0.395 4.361 1.00 0.00 H new ATOM 158 N CYS A 14 1.640 -1.855 0.516 1.00 0.00 N ATOM 159 CA CYS A 14 2.732 -2.802 0.206 1.00 0.00 C ATOM 160 C CYS A 14 2.376 -3.653 -1.016 1.00 0.00 C ATOM 161 O CYS A 14 3.221 -3.818 -1.893 1.00 0.00 O ATOM 162 CB CYS A 14 2.995 -3.644 1.451 1.00 0.00 C ATOM 163 SG CYS A 14 4.402 -4.742 1.242 1.00 0.00 S ATOM 0 H CYS A 14 0.751 -2.069 0.065 1.00 0.00 H new ATOM 0 HA CYS A 14 3.646 -2.268 -0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.173 -2.986 2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.108 -4.233 1.683 1.00 0.00 H new ATOM 168 N SER A 15 1.136 -4.157 -1.114 1.00 0.00 N ATOM 169 CA SER A 15 0.631 -4.818 -2.312 1.00 0.00 C ATOM 170 C SER A 15 0.741 -3.900 -3.541 1.00 0.00 C ATOM 171 O SER A 15 0.912 -4.398 -4.652 1.00 0.00 O ATOM 172 CB SER A 15 -0.834 -5.203 -2.062 1.00 0.00 C ATOM 173 OG SER A 15 -1.355 -5.909 -3.168 1.00 0.00 O ATOM 0 H SER A 15 0.456 -4.113 -0.355 1.00 0.00 H new ATOM 0 HA SER A 15 1.227 -5.707 -2.518 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.907 -5.817 -1.164 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.427 -4.306 -1.884 1.00 0.00 H new ATOM 0 HG SER A 15 -2.289 -6.149 -2.993 1.00 0.00 H new ATOM 179 N CYS A 16 0.682 -2.572 -3.350 1.00 0.00 N ATOM 180 CA CYS A 16 0.892 -1.611 -4.430 1.00 0.00 C ATOM 181 C CYS A 16 2.308 -1.763 -5.003 1.00 0.00 C ATOM 182 O CYS A 16 3.213 -2.272 -4.346 1.00 0.00 O ATOM 183 CB CYS A 16 0.678 -0.180 -3.923 1.00 0.00 C ATOM 184 SG CYS A 16 -1.027 0.148 -3.398 1.00 0.00 S ATOM 0 H CYS A 16 0.488 -2.142 -2.445 1.00 0.00 H new ATOM 0 HA CYS A 16 0.168 -1.811 -5.220 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.351 0.006 -3.086 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.949 0.522 -4.712 1.00 0.00 H new ATOM 189 N LYS A 17 2.493 -1.344 -6.259 1.00 0.00 N ATOM 190 CA LYS A 17 3.730 -1.550 -6.987 1.00 0.00 C ATOM 191 C LYS A 17 4.812 -0.604 -6.457 1.00 0.00 C ATOM 192 O LYS A 17 5.864 -1.071 -6.021 1.00 0.00 O ATOM 193 CB LYS A 17 3.455 -1.328 -8.477 1.00 0.00 C ATOM 194 CG LYS A 17 2.492 -2.368 -9.074 1.00 0.00 C ATOM 195 CD LYS A 17 3.099 -3.777 -9.107 1.00 0.00 C ATOM 196 CE LYS A 17 2.195 -4.727 -9.900 1.00 0.00 C ATOM 197 NZ LYS A 17 2.741 -6.096 -9.909 1.00 0.00 N ATOM 0 H LYS A 17 1.779 -0.850 -6.794 1.00 0.00 H new ATOM 0 HA LYS A 17 4.097 -2.567 -6.847 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.037 -0.331 -8.619 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.398 -1.359 -9.023 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.572 -2.385 -8.489 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.220 -2.069 -10.086 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.089 -3.743 -9.561 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.227 -4.149 -8.091 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.197 -4.733 -9.463 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.092 -4.366 -10.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.109 -6.718 -10.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.684 -6.091 -10.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.816 -6.446 -8.933 1.00 0.00 H new ATOM 211 N ASP A 18 4.544 0.710 -6.463 1.00 0.00 N ATOM 212 CA ASP A 18 5.384 1.718 -5.824 1.00 0.00 C ATOM 213 C ASP A 18 4.664 2.159 -4.552 1.00 0.00 C ATOM 214 O ASP A 18 3.878 3.105 -4.560 1.00 0.00 O ATOM 215 CB ASP A 18 5.638 2.891 -6.784 1.00 0.00 C ATOM 216 CG ASP A 18 6.617 3.884 -6.163 1.00 0.00 C ATOM 217 OD1 ASP A 18 7.806 3.586 -6.086 1.00 0.00 O ATOM 218 OD2 ASP A 18 6.076 5.026 -5.654 1.00 0.00 O ATOM 0 H ASP A 18 3.722 1.103 -6.922 1.00 0.00 H new ATOM 0 HA ASP A 18 6.365 1.316 -5.569 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.038 2.518 -7.727 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.698 3.392 -7.013 1.00 0.00 H new ATOM 224 N ARG A 19 4.771 1.310 -3.528 1.00 0.00 N ATOM 225 CA ARG A 19 3.988 1.371 -2.304 1.00 0.00 C ATOM 226 C ARG A 19 4.555 2.405 -1.319 1.00 0.00 C ATOM 227 O ARG A 19 5.680 2.875 -1.486 1.00 0.00 O ATOM 228 CB ARG A 19 3.969 -0.055 -1.716 1.00 0.00 C ATOM 229 CG ARG A 19 5.303 -0.647 -1.160 1.00 0.00 C ATOM 230 CD ARG A 19 6.635 -0.239 -1.812 1.00 0.00 C ATOM 231 NE ARG A 19 6.985 -1.001 -3.029 1.00 0.00 N ATOM 232 CZ ARG A 19 8.208 -0.999 -3.588 1.00 0.00 C ATOM 233 NH1 ARG A 19 9.233 -0.352 -3.014 1.00 0.00 N ATOM 234 NH2 ARG A 19 8.400 -1.648 -4.743 1.00 0.00 N ATOM 0 H ARG A 19 5.432 0.533 -3.534 1.00 0.00 H new ATOM 0 HA ARG A 19 2.971 1.704 -2.509 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.237 -0.072 -0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.604 -0.729 -2.491 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.362 -0.387 -0.103 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.229 -1.733 -1.217 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.592 0.821 -2.063 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.434 -0.361 -1.081 1.00 0.00 H new ATOM 0 HE ARG A 19 6.256 -1.561 -3.471 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.092 0.150 -2.138 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.153 -0.362 -3.454 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.623 -2.136 -5.189 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.323 -1.654 -5.177 1.00 0.00 H new ATOM 263 N SER A 21 6.696 3.318 1.382 1.00 0.00 N ATOM 264 CA SER A 21 7.935 2.568 1.466 1.00 0.00 C ATOM 265 C SER A 21 8.284 2.159 2.896 1.00 0.00 C ATOM 266 O SER A 21 9.370 1.628 3.120 1.00 0.00 O ATOM 267 CB SER A 21 9.049 3.418 0.887 1.00 0.00 C ATOM 268 OG SER A 21 9.107 4.685 1.509 1.00 0.00 O ATOM 0 HA SER A 21 7.811 1.645 0.900 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.003 2.905 1.013 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.893 3.544 -0.184 1.00 0.00 H new ATOM 0 HG SER A 21 8.198 4.994 1.708 1.00 0.00 H new ATOM 274 N TYR A 22 7.368 2.320 3.857 1.00 0.00 N ATOM 275 CA TYR A 22 7.460 1.551 5.079 1.00 0.00 C ATOM 276 C TYR A 22 7.548 0.057 4.743 1.00 0.00 C ATOM 277 O TYR A 22 8.368 -0.631 5.351 1.00 0.00 O ATOM 278 CB TYR A 22 6.270 1.835 6.013 1.00 0.00 C ATOM 279 CG TYR A 22 5.104 2.678 5.522 1.00 0.00 C ATOM 280 CD1 TYR A 22 5.285 4.056 5.300 1.00 0.00 C ATOM 281 CD2 TYR A 22 3.812 2.124 5.432 1.00 0.00 C ATOM 282 CE1 TYR A 22 4.175 4.890 5.090 1.00 0.00 C ATOM 283 CE2 TYR A 22 2.697 2.967 5.282 1.00 0.00 C ATOM 284 CZ TYR A 22 2.878 4.351 5.112 1.00 0.00 C ATOM 285 OH TYR A 22 1.797 5.169 4.954 1.00 0.00 O ATOM 0 H TYR A 22 6.577 2.962 3.806 1.00 0.00 H new ATOM 0 HA TYR A 22 8.364 1.850 5.609 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.865 0.872 6.325 1.00 0.00 H new ATOM 0 HB3 TYR A 22 6.667 2.318 6.906 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.281 4.473 5.291 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.678 1.053 5.478 1.00 0.00 H new ATOM 0 HE1 TYR A 22 4.318 5.945 4.912 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.700 2.551 5.297 1.00 0.00 H new ATOM 0 HH TYR A 22 0.975 4.636 4.993 1.00 0.00 H new ATOM 295 N CYS A 23 6.762 -0.449 3.776 1.00 0.00 N ATOM 296 CA CYS A 23 6.929 -1.841 3.344 1.00 0.00 C ATOM 297 C CYS A 23 7.862 -1.864 2.130 1.00 0.00 C ATOM 298 O CYS A 23 7.510 -2.289 1.031 1.00 0.00 O ATOM 299 CB CYS A 23 5.599 -2.471 2.999 1.00 0.00 C ATOM 300 SG CYS A 23 5.719 -4.254 2.700 1.00 0.00 S ATOM 0 H CYS A 23 6.028 0.069 3.294 1.00 0.00 H new ATOM 0 HA CYS A 23 7.360 -2.421 4.160 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.896 -2.291 3.812 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.192 -1.986 2.112 1.00 0.00 H new ATOM 305 N GLY A 24 9.066 -1.361 2.352 1.00 0.00 N ATOM 306 CA GLY A 24 10.097 -1.235 1.337 1.00 0.00 C ATOM 307 C GLY A 24 11.267 -0.409 1.860 1.00 0.00 C ATOM 308 O GLY A 24 11.604 0.619 1.275 1.00 0.00 O ATOM 0 H GLY A 24 9.360 -1.020 3.268 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.447 -2.224 1.041 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.682 -0.764 0.446 1.00 0.00 H new ATOM 312 N GLN A 25 11.878 -0.873 2.957 1.00 0.00 N ATOM 313 CA GLN A 25 13.020 -0.234 3.605 1.00 0.00 C ATOM 314 C GLN A 25 14.086 -1.263 4.012 1.00 0.00 C ATOM 315 O GLN A 25 15.063 -0.902 4.661 1.00 0.00 O ATOM 316 CB GLN A 25 12.456 0.561 4.859 1.00 0.00 C ATOM 317 CG GLN A 25 12.231 -0.384 6.053 1.00 0.00 C ATOM 318 CD GLN A 25 11.614 0.363 7.233 1.00 0.00 C ATOM 319 OE1 GLN A 25 12.329 0.841 8.110 1.00 0.00 O ATOM 320 NE2 GLN A 25 10.285 0.463 7.267 1.00 0.00 N ATOM 0 H GLN A 25 11.580 -1.727 3.428 1.00 0.00 H new ATOM 0 HA GLN A 25 13.519 0.449 2.918 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.155 1.348 5.140 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.518 1.048 4.594 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.577 -1.203 5.755 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.180 -0.827 6.355 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.723 0.053 6.521 1.00 0.00 H new ATOM 0 HE22 GLN A 25 9.830 0.949 8.039 1.00 0.00 H new