USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=7 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= -0.735 K(o=-0.74,f=-0.14) USER MOD Single : A 12 HIS : no HE2:sc= -0.887! C(o=-0.89!,f=-6.6!) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0126 USER MOD Single : A 17 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0189) USER MOD Single : A 21 SER OG : rot -40:sc= 0.0895 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.0182 X(o=-0.018,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -1.208 4.818 0.458 1.00 0.00 N ATOM 11 CA CYS A 2 -1.334 4.671 -0.991 1.00 0.00 C ATOM 12 C CYS A 2 -2.683 3.972 -1.272 1.00 0.00 C ATOM 13 O CYS A 2 -3.672 4.686 -1.425 1.00 0.00 O ATOM 14 CB CYS A 2 -0.058 3.903 -1.515 1.00 0.00 C ATOM 15 SG CYS A 2 -0.259 3.262 -3.212 1.00 0.00 S ATOM 0 HA CYS A 2 -1.358 5.618 -1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.801 4.574 -1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.162 3.074 -0.843 1.00 0.00 H new ATOM 20 N CYS A 3 -2.801 2.635 -1.315 1.00 0.00 N ATOM 21 CA CYS A 3 -4.074 1.958 -1.497 1.00 0.00 C ATOM 22 C CYS A 3 -4.980 2.201 -0.284 1.00 0.00 C ATOM 23 O CYS A 3 -6.195 2.165 -0.427 1.00 0.00 O ATOM 24 CB CYS A 3 -3.779 0.465 -1.671 1.00 0.00 C ATOM 25 SG CYS A 3 -5.062 -0.517 -2.503 1.00 0.00 S ATOM 0 H CYS A 3 -2.008 2.001 -1.223 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.596 2.341 -2.374 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.851 0.363 -2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.603 0.034 -0.685 1.00 0.00 H new ATOM 30 N GLY A 4 -4.386 2.438 0.900 1.00 0.00 N ATOM 31 CA GLY A 4 -5.040 2.457 2.211 1.00 0.00 C ATOM 32 C GLY A 4 -6.344 3.241 2.295 1.00 0.00 C ATOM 33 O GLY A 4 -7.255 2.872 3.034 1.00 0.00 O ATOM 0 H GLY A 4 -3.387 2.631 0.966 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.238 1.428 2.511 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.342 2.873 2.937 1.00 0.00 H new ATOM 37 N SER A 5 -6.403 4.327 1.538 1.00 0.00 N ATOM 38 CA SER A 5 -7.552 5.219 1.423 1.00 0.00 C ATOM 39 C SER A 5 -8.786 4.448 0.941 1.00 0.00 C ATOM 40 O SER A 5 -9.882 4.632 1.467 1.00 0.00 O ATOM 41 CB SER A 5 -7.210 6.341 0.436 1.00 0.00 C ATOM 42 OG SER A 5 -6.085 7.057 0.899 1.00 0.00 O ATOM 0 H SER A 5 -5.617 4.625 0.961 1.00 0.00 H new ATOM 0 HA SER A 5 -7.780 5.644 2.400 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.006 5.922 -0.549 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.061 7.013 0.326 1.00 0.00 H new ATOM 0 HG SER A 5 -5.869 7.772 0.265 1.00 0.00 H new ATOM 48 N TYR A 6 -8.591 3.582 -0.058 1.00 0.00 N ATOM 49 CA TYR A 6 -9.614 2.716 -0.633 1.00 0.00 C ATOM 50 C TYR A 6 -9.791 1.485 0.276 1.00 0.00 C ATOM 51 O TYR A 6 -8.831 1.112 0.952 1.00 0.00 O ATOM 52 CB TYR A 6 -9.175 2.313 -2.054 1.00 0.00 C ATOM 53 CG TYR A 6 -8.643 3.489 -2.858 1.00 0.00 C ATOM 54 CD1 TYR A 6 -9.441 4.630 -3.062 1.00 0.00 C ATOM 55 CD2 TYR A 6 -7.331 3.458 -3.368 1.00 0.00 C ATOM 56 CE1 TYR A 6 -8.905 5.762 -3.702 1.00 0.00 C ATOM 57 CE2 TYR A 6 -6.793 4.590 -4.003 1.00 0.00 C ATOM 58 CZ TYR A 6 -7.576 5.746 -4.161 1.00 0.00 C ATOM 59 OH TYR A 6 -7.046 6.850 -4.763 1.00 0.00 O ATOM 0 H TYR A 6 -7.680 3.464 -0.502 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.573 3.230 -0.701 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -8.405 1.545 -1.988 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -10.021 1.871 -2.580 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -10.467 4.636 -2.726 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.737 2.562 -3.271 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -9.514 6.643 -3.841 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.777 4.572 -4.370 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.117 6.669 -5.019 1.00 0.00 H new ATOM 69 N PRO A 7 -10.989 0.863 0.333 1.00 0.00 N ATOM 70 CA PRO A 7 -11.320 -0.230 1.250 1.00 0.00 C ATOM 71 C PRO A 7 -10.213 -1.284 1.418 1.00 0.00 C ATOM 72 O PRO A 7 -9.722 -1.837 0.435 1.00 0.00 O ATOM 73 CB PRO A 7 -12.581 -0.860 0.662 1.00 0.00 C ATOM 74 CG PRO A 7 -13.324 0.348 0.109 1.00 0.00 C ATOM 75 CD PRO A 7 -12.202 1.263 -0.381 1.00 0.00 C ATOM 0 HA PRO A 7 -11.454 0.163 2.258 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -12.347 -1.585 -0.118 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -13.164 -1.384 1.419 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -13.997 0.069 -0.702 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -13.931 0.831 0.875 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -12.066 1.166 -1.458 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.441 2.308 -0.183 1.00 0.00 H new ATOM 83 N ASN A 8 -9.851 -1.572 2.678 1.00 0.00 N ATOM 84 CA ASN A 8 -8.801 -2.499 3.091 1.00 0.00 C ATOM 85 C ASN A 8 -9.242 -3.965 2.982 1.00 0.00 C ATOM 86 O ASN A 8 -8.927 -4.777 3.851 1.00 0.00 O ATOM 87 CB ASN A 8 -8.392 -2.131 4.533 1.00 0.00 C ATOM 88 CG ASN A 8 -6.914 -2.440 4.792 1.00 0.00 C ATOM 89 OD1 ASN A 8 -6.232 -1.670 5.465 1.00 0.00 O ATOM 90 ND2 ASN A 8 -6.391 -3.525 4.219 1.00 0.00 N ATOM 0 H ASN A 8 -10.313 -1.136 3.476 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.946 -2.404 2.422 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.579 -1.071 4.707 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.010 -2.684 5.240 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.399 -3.734 4.334 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.983 -4.145 3.666 1.00 0.00 H new ATOM 97 N ALA A 9 -9.883 -4.332 1.867 1.00 0.00 N ATOM 98 CA ALA A 9 -9.948 -5.722 1.427 1.00 0.00 C ATOM 99 C ALA A 9 -8.535 -6.300 1.319 1.00 0.00 C ATOM 100 O ALA A 9 -8.199 -7.296 1.957 1.00 0.00 O ATOM 101 CB ALA A 9 -10.681 -5.781 0.083 1.00 0.00 C ATOM 0 H ALA A 9 -10.366 -3.677 1.252 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.497 -6.323 2.152 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.736 -6.815 -0.256 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -11.689 -5.384 0.201 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.140 -5.186 -0.653 1.00 0.00 H new ATOM 107 N ALA A 10 -7.720 -5.614 0.523 1.00 0.00 N ATOM 108 CA ALA A 10 -6.285 -5.806 0.357 1.00 0.00 C ATOM 109 C ALA A 10 -5.534 -4.613 0.944 1.00 0.00 C ATOM 110 O ALA A 10 -4.799 -4.755 1.919 1.00 0.00 O ATOM 111 CB ALA A 10 -5.973 -5.982 -1.136 1.00 0.00 C ATOM 0 H ALA A 10 -8.071 -4.857 -0.063 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.960 -6.701 0.888 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.901 -6.126 -1.269 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.507 -6.852 -1.519 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.290 -5.093 -1.681 1.00 0.00 H new ATOM 117 N CYS A 11 -5.741 -3.459 0.303 1.00 0.00 N ATOM 118 CA CYS A 11 -5.139 -2.138 0.485 1.00 0.00 C ATOM 119 C CYS A 11 -4.459 -1.946 1.831 1.00 0.00 C ATOM 120 O CYS A 11 -5.008 -1.364 2.761 1.00 0.00 O ATOM 121 CB CYS A 11 -6.257 -1.083 0.360 1.00 0.00 C ATOM 122 SG CYS A 11 -6.730 -0.768 -1.352 1.00 0.00 S ATOM 0 H CYS A 11 -6.424 -3.428 -0.454 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.367 -2.034 -0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.131 -1.418 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.924 -0.151 0.818 1.00 0.00 H new ATOM 127 N HIS A 12 -3.187 -2.336 1.850 1.00 0.00 N ATOM 128 CA HIS A 12 -2.199 -1.911 2.822 1.00 0.00 C ATOM 129 C HIS A 12 -1.159 -1.089 2.051 1.00 0.00 C ATOM 130 O HIS A 12 -1.068 -1.221 0.828 1.00 0.00 O ATOM 131 CB HIS A 12 -1.628 -3.182 3.487 1.00 0.00 C ATOM 132 CG HIS A 12 -1.279 -3.068 4.967 1.00 0.00 C ATOM 133 ND1 HIS A 12 0.056 -3.215 5.347 1.00 0.00 N ATOM 134 CD2 HIS A 12 -2.024 -2.836 6.112 1.00 0.00 C ATOM 135 CE1 HIS A 12 0.079 -3.045 6.668 1.00 0.00 C ATOM 136 NE2 HIS A 12 -1.139 -2.805 7.172 1.00 0.00 N ATOM 0 H HIS A 12 -2.807 -2.983 1.159 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.594 -1.285 3.622 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.353 -3.987 3.367 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.730 -3.478 2.945 1.00 0.00 H new ATOM 0 HD1 HIS A 12 0.850 -3.412 4.738 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.095 -2.704 6.166 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.978 -3.095 7.265 1.00 0.00 H new ATOM 144 N PRO A 13 -0.395 -0.225 2.731 1.00 0.00 N ATOM 145 CA PRO A 13 0.696 0.583 2.211 1.00 0.00 C ATOM 146 C PRO A 13 1.905 -0.285 1.797 1.00 0.00 C ATOM 147 O PRO A 13 3.040 0.044 2.135 1.00 0.00 O ATOM 148 CB PRO A 13 0.982 1.493 3.396 1.00 0.00 C ATOM 149 CG PRO A 13 0.752 0.674 4.624 1.00 0.00 C ATOM 150 CD PRO A 13 -0.568 0.122 4.126 1.00 0.00 C ATOM 0 HA PRO A 13 0.464 1.130 1.297 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.007 1.863 3.363 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.328 2.365 3.383 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.513 -0.086 4.799 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.671 1.260 5.539 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.861 -0.753 4.706 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.361 0.861 4.242 1.00 0.00 H new ATOM 158 N CYS A 14 1.672 -1.407 1.097 1.00 0.00 N ATOM 159 CA CYS A 14 2.669 -2.406 0.739 1.00 0.00 C ATOM 160 C CYS A 14 2.203 -3.082 -0.561 1.00 0.00 C ATOM 161 O CYS A 14 2.978 -3.190 -1.506 1.00 0.00 O ATOM 162 CB CYS A 14 2.817 -3.485 1.812 1.00 0.00 C ATOM 163 SG CYS A 14 2.662 -3.138 3.559 1.00 0.00 S ATOM 0 H CYS A 14 0.741 -1.645 0.755 1.00 0.00 H new ATOM 0 HA CYS A 14 3.633 -1.909 0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.081 -4.255 1.582 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.801 -3.932 1.670 1.00 0.00 H new ATOM 168 N SER A 15 0.932 -3.536 -0.613 1.00 0.00 N ATOM 169 CA SER A 15 0.325 -4.203 -1.758 1.00 0.00 C ATOM 170 C SER A 15 0.377 -3.362 -3.044 1.00 0.00 C ATOM 171 O SER A 15 0.323 -3.941 -4.128 1.00 0.00 O ATOM 172 CB SER A 15 -1.138 -4.496 -1.401 1.00 0.00 C ATOM 173 OG SER A 15 -1.206 -5.136 -0.142 1.00 0.00 O ATOM 0 H SER A 15 0.289 -3.439 0.173 1.00 0.00 H new ATOM 0 HA SER A 15 0.888 -5.114 -1.962 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.709 -3.568 -1.378 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.589 -5.129 -2.166 1.00 0.00 H new ATOM 0 HG SER A 15 -2.142 -5.319 0.082 1.00 0.00 H new ATOM 179 N CYS A 16 0.494 -2.025 -2.952 1.00 0.00 N ATOM 180 CA CYS A 16 0.757 -1.182 -4.126 1.00 0.00 C ATOM 181 C CYS A 16 2.025 -1.673 -4.843 1.00 0.00 C ATOM 182 O CYS A 16 2.910 -2.282 -4.245 1.00 0.00 O ATOM 183 CB CYS A 16 0.961 0.297 -3.749 1.00 0.00 C ATOM 184 SG CYS A 16 -0.536 1.223 -3.323 1.00 0.00 S ATOM 0 H CYS A 16 0.410 -1.508 -2.077 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.116 -1.257 -4.774 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.646 0.344 -2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.450 0.800 -4.583 1.00 0.00 H new ATOM 189 N LYS A 17 2.109 -1.394 -6.146 1.00 0.00 N ATOM 190 CA LYS A 17 3.215 -1.808 -6.991 1.00 0.00 C ATOM 191 C LYS A 17 4.484 -1.060 -6.573 1.00 0.00 C ATOM 192 O LYS A 17 5.493 -1.694 -6.270 1.00 0.00 O ATOM 193 CB LYS A 17 2.847 -1.526 -8.448 1.00 0.00 C ATOM 194 CG LYS A 17 1.748 -2.485 -8.924 1.00 0.00 C ATOM 195 CD LYS A 17 1.393 -2.195 -10.388 1.00 0.00 C ATOM 196 CE LYS A 17 0.398 -3.224 -10.941 1.00 0.00 C ATOM 197 NZ LYS A 17 -0.905 -3.152 -10.256 1.00 0.00 N ATOM 0 H LYS A 17 1.394 -0.865 -6.645 1.00 0.00 H new ATOM 0 HA LYS A 17 3.408 -2.875 -6.882 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.507 -0.495 -8.550 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.729 -1.634 -9.079 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.085 -3.516 -8.821 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.862 -2.375 -8.298 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.966 -1.195 -10.469 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.300 -2.204 -10.992 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.257 -3.055 -12.009 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.812 -4.226 -10.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.569 -3.815 -10.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.785 -3.405 -9.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.281 -2.185 -10.326 1.00 0.00 H new ATOM 211 N ASP A 18 4.412 0.277 -6.518 1.00 0.00 N ATOM 212 CA ASP A 18 5.432 1.133 -5.927 1.00 0.00 C ATOM 213 C ASP A 18 4.851 1.727 -4.644 1.00 0.00 C ATOM 214 O ASP A 18 4.174 2.753 -4.676 1.00 0.00 O ATOM 215 CB ASP A 18 5.842 2.223 -6.929 1.00 0.00 C ATOM 216 CG ASP A 18 7.008 3.043 -6.382 1.00 0.00 C ATOM 217 OD1 ASP A 18 6.803 4.175 -5.952 1.00 0.00 O ATOM 218 OD2 ASP A 18 8.223 2.421 -6.380 1.00 0.00 O ATOM 0 H ASP A 18 3.621 0.799 -6.894 1.00 0.00 H new ATOM 0 HA ASP A 18 6.332 0.568 -5.685 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.125 1.766 -7.877 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.994 2.877 -7.131 1.00 0.00 H new ATOM 224 N ARG A 19 4.945 0.952 -3.560 1.00 0.00 N ATOM 225 CA ARG A 19 4.264 1.202 -2.299 1.00 0.00 C ATOM 226 C ARG A 19 5.022 2.191 -1.407 1.00 0.00 C ATOM 227 O ARG A 19 6.186 2.500 -1.664 1.00 0.00 O ATOM 228 CB ARG A 19 4.083 -0.166 -1.610 1.00 0.00 C ATOM 229 CG ARG A 19 5.357 -0.890 -1.082 1.00 0.00 C ATOM 230 CD ARG A 19 6.669 -0.750 -1.869 1.00 0.00 C ATOM 231 NE ARG A 19 6.782 -1.615 -3.063 1.00 0.00 N ATOM 232 CZ ARG A 19 7.876 -1.640 -3.844 1.00 0.00 C ATOM 233 NH1 ARG A 19 8.949 -0.891 -3.552 1.00 0.00 N ATOM 234 NH2 ARG A 19 7.894 -2.420 -4.932 1.00 0.00 N ATOM 0 H ARG A 19 5.517 0.108 -3.541 1.00 0.00 H new ATOM 0 HA ARG A 19 3.299 1.674 -2.484 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.403 -0.030 -0.769 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.587 -0.833 -2.316 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.541 -0.536 -0.068 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.127 -1.953 -1.011 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.778 0.289 -2.181 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.501 -0.971 -1.200 1.00 0.00 H new ATOM 0 HE ARG A 19 5.996 -2.219 -3.304 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.943 -0.291 -2.727 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.771 -0.921 -4.155 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.081 -2.991 -5.164 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.721 -2.444 -5.529 1.00 0.00 H new ATOM 263 N SER A 21 7.417 2.955 1.111 1.00 0.00 N ATOM 264 CA SER A 21 8.586 2.097 1.200 1.00 0.00 C ATOM 265 C SER A 21 8.834 1.588 2.616 1.00 0.00 C ATOM 266 O SER A 21 9.735 0.774 2.803 1.00 0.00 O ATOM 267 CB SER A 21 9.810 2.869 0.737 1.00 0.00 C ATOM 268 OG SER A 21 10.011 4.036 1.510 1.00 0.00 O ATOM 0 HA SER A 21 8.401 1.232 0.564 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.691 2.231 0.805 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.694 3.142 -0.312 1.00 0.00 H new ATOM 0 HG SER A 21 9.146 4.458 1.696 1.00 0.00 H new ATOM 274 N TYR A 22 8.031 2.003 3.605 1.00 0.00 N ATOM 275 CA TYR A 22 8.068 1.368 4.900 1.00 0.00 C ATOM 276 C TYR A 22 7.907 -0.143 4.775 1.00 0.00 C ATOM 277 O TYR A 22 8.498 -0.856 5.586 1.00 0.00 O ATOM 278 CB TYR A 22 6.971 1.904 5.828 1.00 0.00 C ATOM 279 CG TYR A 22 5.883 2.825 5.307 1.00 0.00 C ATOM 280 CD1 TYR A 22 6.173 4.168 4.997 1.00 0.00 C ATOM 281 CD2 TYR A 22 4.546 2.386 5.310 1.00 0.00 C ATOM 282 CE1 TYR A 22 5.127 5.097 4.858 1.00 0.00 C ATOM 283 CE2 TYR A 22 3.504 3.324 5.237 1.00 0.00 C ATOM 284 CZ TYR A 22 3.793 4.682 5.023 1.00 0.00 C ATOM 285 OH TYR A 22 2.777 5.591 4.963 1.00 0.00 O ATOM 0 H TYR A 22 7.361 2.767 3.521 1.00 0.00 H new ATOM 0 HA TYR A 22 9.042 1.600 5.331 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.473 1.039 6.266 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.471 2.430 6.642 1.00 0.00 H new ATOM 0 HD1 TYR A 22 7.198 4.484 4.866 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.322 1.331 5.368 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.347 6.128 4.625 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.479 3.001 5.345 1.00 0.00 H new ATOM 0 HH TYR A 22 1.921 5.134 5.097 1.00 0.00 H new ATOM 295 N CYS A 23 7.124 -0.645 3.803 1.00 0.00 N ATOM 296 CA CYS A 23 6.831 -2.076 3.853 1.00 0.00 C ATOM 297 C CYS A 23 7.983 -2.874 3.196 1.00 0.00 C ATOM 298 O CYS A 23 7.821 -4.055 2.894 1.00 0.00 O ATOM 299 CB CYS A 23 5.503 -2.425 3.161 1.00 0.00 C ATOM 300 SG CYS A 23 4.536 -3.507 4.213 1.00 0.00 S ATOM 0 H CYS A 23 6.712 -0.122 3.030 1.00 0.00 H new ATOM 0 HA CYS A 23 6.737 -2.350 4.904 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.943 -1.514 2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.697 -2.911 2.205 1.00 0.00 H new ATOM 305 N GLY A 24 9.138 -2.240 2.960 1.00 0.00 N ATOM 306 CA GLY A 24 10.239 -2.795 2.194 1.00 0.00 C ATOM 307 C GLY A 24 11.407 -1.815 2.224 1.00 0.00 C ATOM 308 O GLY A 24 11.675 -1.131 1.238 1.00 0.00 O ATOM 0 H GLY A 24 9.329 -1.301 3.310 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.542 -3.755 2.612 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.928 -2.979 1.166 1.00 0.00 H new ATOM 312 N GLN A 25 12.081 -1.747 3.377 1.00 0.00 N ATOM 313 CA GLN A 25 13.193 -0.829 3.639 1.00 0.00 C ATOM 314 C GLN A 25 13.899 -1.326 4.902 1.00 0.00 C ATOM 315 O GLN A 25 15.091 -1.620 4.877 1.00 0.00 O ATOM 316 CB GLN A 25 12.659 0.638 3.825 1.00 0.00 C ATOM 317 CG GLN A 25 13.750 1.603 4.311 1.00 0.00 C ATOM 318 CD GLN A 25 14.849 1.766 3.266 1.00 0.00 C ATOM 319 OE1 GLN A 25 15.918 1.171 3.381 1.00 0.00 O ATOM 320 NE2 GLN A 25 14.592 2.586 2.245 1.00 0.00 N ATOM 0 H GLN A 25 11.862 -2.345 4.174 1.00 0.00 H new ATOM 0 HA GLN A 25 13.890 -0.809 2.801 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.256 0.997 2.878 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.837 0.634 4.541 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.308 2.574 4.532 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.181 1.230 5.240 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.691 3.061 2.187 1.00 0.00 H new ATOM 0 HE22 GLN A 25 15.296 2.738 1.523 1.00 0.00 H new