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 -47:sc= 0.428 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= -0.426 F(o=-1.2,f=-0.43) USER MOD Single : A 12 HIS : no HD1:sc= -3.09! C(o=-3.1!,f=-4!) USER MOD Single : A 15 SER OG : rot 170:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0141) USER MOD Single : A 21 SER OG : rot -36:sc= 0.171 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.0988 X(o=-0.099,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -0.852 5.512 -0.692 1.00 0.00 N ATOM 11 CA CYS A 2 -1.070 5.002 -2.041 1.00 0.00 C ATOM 12 C CYS A 2 -2.349 4.148 -2.041 1.00 0.00 C ATOM 13 O CYS A 2 -3.336 4.597 -2.621 1.00 0.00 O ATOM 14 CB CYS A 2 0.189 4.186 -2.485 1.00 0.00 C ATOM 15 SG CYS A 2 -0.145 3.204 -3.977 1.00 0.00 S ATOM 0 HA CYS A 2 -1.207 5.813 -2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.017 4.868 -2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.500 3.525 -1.676 1.00 0.00 H new ATOM 20 N CYS A 3 -2.407 2.977 -1.377 1.00 0.00 N ATOM 21 CA CYS A 3 -3.659 2.277 -1.166 1.00 0.00 C ATOM 22 C CYS A 3 -4.323 2.797 0.121 1.00 0.00 C ATOM 23 O CYS A 3 -5.307 2.219 0.578 1.00 0.00 O ATOM 24 CB CYS A 3 -3.357 0.773 -1.099 1.00 0.00 C ATOM 25 SG CYS A 3 -4.485 -0.212 -2.108 1.00 0.00 S ATOM 0 H CYS A 3 -1.592 2.507 -0.983 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.358 2.454 -1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.333 0.597 -1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.419 0.440 -0.063 1.00 0.00 H new ATOM 30 N GLY A 4 -3.804 3.896 0.699 1.00 0.00 N ATOM 31 CA GLY A 4 -4.416 4.532 1.864 1.00 0.00 C ATOM 32 C GLY A 4 -5.770 5.135 1.479 1.00 0.00 C ATOM 33 O GLY A 4 -5.955 5.555 0.338 1.00 0.00 O ATOM 0 H GLY A 4 -2.957 4.359 0.370 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.548 3.800 2.661 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.759 5.310 2.251 1.00 0.00 H new ATOM 37 N SER A 5 -6.710 5.167 2.435 1.00 0.00 N ATOM 38 CA SER A 5 -8.093 5.631 2.247 1.00 0.00 C ATOM 39 C SER A 5 -8.820 4.784 1.188 1.00 0.00 C ATOM 40 O SER A 5 -9.698 5.294 0.494 1.00 0.00 O ATOM 41 CB SER A 5 -8.073 7.119 1.853 1.00 0.00 C ATOM 42 OG SER A 5 -9.378 7.654 1.926 1.00 0.00 O ATOM 0 H SER A 5 -6.523 4.861 3.390 1.00 0.00 H new ATOM 0 HA SER A 5 -8.643 5.516 3.181 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.407 7.671 2.516 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.681 7.231 0.842 1.00 0.00 H new ATOM 0 HG SER A 5 -10.005 7.049 1.477 1.00 0.00 H new ATOM 48 N TYR A 6 -8.487 3.487 1.097 1.00 0.00 N ATOM 49 CA TYR A 6 -9.185 2.494 0.286 1.00 0.00 C ATOM 50 C TYR A 6 -9.143 1.164 1.061 1.00 0.00 C ATOM 51 O TYR A 6 -8.160 0.936 1.767 1.00 0.00 O ATOM 52 CB TYR A 6 -8.505 2.376 -1.087 1.00 0.00 C ATOM 53 CG TYR A 6 -8.525 3.660 -1.892 1.00 0.00 C ATOM 54 CD1 TYR A 6 -9.747 4.159 -2.382 1.00 0.00 C ATOM 55 CD2 TYR A 6 -7.332 4.360 -2.150 1.00 0.00 C ATOM 56 CE1 TYR A 6 -9.782 5.379 -3.078 1.00 0.00 C ATOM 57 CE2 TYR A 6 -7.367 5.581 -2.844 1.00 0.00 C ATOM 58 CZ TYR A 6 -8.593 6.095 -3.301 1.00 0.00 C ATOM 59 OH TYR A 6 -8.634 7.287 -3.964 1.00 0.00 O ATOM 0 H TYR A 6 -7.696 3.094 1.606 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.222 2.779 0.105 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.470 2.064 -0.944 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -8.998 1.591 -1.660 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -10.659 3.603 -2.223 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.388 3.958 -1.814 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -10.722 5.767 -3.442 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.452 6.125 -3.026 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.728 7.654 -4.034 1.00 0.00 H new ATOM 69 N PRO A 7 -10.192 0.313 1.043 1.00 0.00 N ATOM 70 CA PRO A 7 -10.426 -0.600 2.155 1.00 0.00 C ATOM 71 C PRO A 7 -9.479 -1.798 2.088 1.00 0.00 C ATOM 72 O PRO A 7 -9.344 -2.421 1.036 1.00 0.00 O ATOM 73 CB PRO A 7 -11.897 -1.022 2.055 1.00 0.00 C ATOM 74 CG PRO A 7 -12.524 0.064 1.198 1.00 0.00 C ATOM 75 CD PRO A 7 -11.396 0.334 0.224 1.00 0.00 C ATOM 0 HA PRO A 7 -10.229 -0.124 3.115 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -12.002 -2.005 1.596 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -12.366 -1.078 3.038 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -13.431 -0.275 0.698 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.791 0.947 1.778 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.357 -0.424 -0.558 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.522 1.297 -0.272 1.00 0.00 H new ATOM 83 N ASN A 8 -8.811 -2.098 3.210 1.00 0.00 N ATOM 84 CA ASN A 8 -7.670 -3.005 3.278 1.00 0.00 C ATOM 85 C ASN A 8 -8.101 -4.479 3.312 1.00 0.00 C ATOM 86 O ASN A 8 -7.560 -5.267 4.087 1.00 0.00 O ATOM 87 CB ASN A 8 -6.830 -2.617 4.514 1.00 0.00 C ATOM 88 CG ASN A 8 -5.346 -2.851 4.230 1.00 0.00 C ATOM 89 OD1 ASN A 8 -5.010 -3.981 3.609 1.00 0.00 O flip ATOM 90 ND2 ASN A 8 -4.516 -1.991 4.512 1.00 0.00 N flip ATOM 0 H ASN A 8 -9.060 -1.703 4.117 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.067 -2.904 2.376 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.000 -1.570 4.766 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.142 -3.207 5.376 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.808 -1.137 4.988 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.535 -2.130 4.270 1.00 0.00 H new ATOM 97 N ALA A 9 -8.990 -4.882 2.394 1.00 0.00 N ATOM 98 CA ALA A 9 -9.169 -6.280 2.018 1.00 0.00 C ATOM 99 C ALA A 9 -7.824 -6.896 1.630 1.00 0.00 C ATOM 100 O ALA A 9 -7.378 -7.882 2.212 1.00 0.00 O ATOM 101 CB ALA A 9 -10.171 -6.358 0.862 1.00 0.00 C ATOM 0 H ALA A 9 -9.605 -4.241 1.893 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.560 -6.848 2.862 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.312 -7.399 0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -11.125 -5.937 1.178 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.789 -5.794 0.011 1.00 0.00 H new ATOM 107 N ALA A 10 -7.182 -6.253 0.661 1.00 0.00 N ATOM 108 CA ALA A 10 -5.814 -6.491 0.224 1.00 0.00 C ATOM 109 C ALA A 10 -5.256 -5.187 -0.355 1.00 0.00 C ATOM 110 O ALA A 10 -4.828 -5.140 -1.507 1.00 0.00 O ATOM 111 CB ALA A 10 -5.808 -7.622 -0.810 1.00 0.00 C ATOM 0 H ALA A 10 -7.631 -5.508 0.129 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.181 -6.797 1.057 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.786 -7.806 -1.142 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.212 -8.529 -0.360 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.421 -7.337 -1.665 1.00 0.00 H new ATOM 117 N CYS A 11 -5.300 -4.117 0.450 1.00 0.00 N ATOM 118 CA CYS A 11 -5.026 -2.753 0.012 1.00 0.00 C ATOM 119 C CYS A 11 -4.289 -1.994 1.108 1.00 0.00 C ATOM 120 O CYS A 11 -4.759 -0.991 1.643 1.00 0.00 O ATOM 121 CB CYS A 11 -6.374 -2.095 -0.312 1.00 0.00 C ATOM 122 SG CYS A 11 -6.285 -0.520 -1.197 1.00 0.00 S ATOM 0 H CYS A 11 -5.532 -4.183 1.441 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.389 -2.744 -0.872 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.964 -2.792 -0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.914 -1.936 0.622 1.00 0.00 H new ATOM 127 N HIS A 12 -3.090 -2.493 1.399 1.00 0.00 N ATOM 128 CA HIS A 12 -2.076 -1.835 2.210 1.00 0.00 C ATOM 129 C HIS A 12 -1.194 -1.028 1.249 1.00 0.00 C ATOM 130 O HIS A 12 -1.193 -1.307 0.049 1.00 0.00 O ATOM 131 CB HIS A 12 -1.296 -2.942 2.957 1.00 0.00 C ATOM 132 CG HIS A 12 -0.603 -2.593 4.269 1.00 0.00 C ATOM 133 ND1 HIS A 12 0.791 -2.658 4.320 1.00 0.00 N ATOM 134 CD2 HIS A 12 -1.061 -2.190 5.513 1.00 0.00 C ATOM 135 CE1 HIS A 12 1.123 -2.293 5.559 1.00 0.00 C ATOM 136 NE2 HIS A 12 0.051 -2.001 6.309 1.00 0.00 N ATOM 0 H HIS A 12 -2.788 -3.407 1.060 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.483 -1.152 2.956 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.991 -3.758 3.157 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.538 -3.329 2.276 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.092 -2.050 5.804 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.140 -2.239 5.918 1.00 0.00 H new ATOM 0 HE2 HIS A 12 0.056 -1.697 7.283 1.00 0.00 H new ATOM 144 N PRO A 13 -0.443 -0.043 1.755 1.00 0.00 N ATOM 145 CA PRO A 13 0.642 0.681 1.112 1.00 0.00 C ATOM 146 C PRO A 13 1.812 -0.274 0.766 1.00 0.00 C ATOM 147 O PRO A 13 2.937 -0.035 1.202 1.00 0.00 O ATOM 148 CB PRO A 13 0.988 1.709 2.182 1.00 0.00 C ATOM 149 CG PRO A 13 0.797 1.030 3.495 1.00 0.00 C ATOM 150 CD PRO A 13 -0.548 0.447 3.112 1.00 0.00 C ATOM 0 HA PRO A 13 0.396 1.138 0.154 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.015 2.056 2.070 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.345 2.586 2.101 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.556 0.281 3.721 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.759 1.712 4.345 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.822 -0.361 3.790 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.328 1.204 3.186 1.00 0.00 H new ATOM 158 N CYS A 14 1.549 -1.403 0.078 1.00 0.00 N ATOM 159 CA CYS A 14 2.481 -2.546 0.006 1.00 0.00 C ATOM 160 C CYS A 14 2.042 -3.459 -1.138 1.00 0.00 C ATOM 161 O CYS A 14 2.853 -3.785 -2.002 1.00 0.00 O ATOM 162 CB CYS A 14 2.493 -3.247 1.361 1.00 0.00 C ATOM 163 SG CYS A 14 3.740 -4.534 1.460 1.00 0.00 S ATOM 0 H CYS A 14 0.684 -1.548 -0.443 1.00 0.00 H new ATOM 0 HA CYS A 14 3.502 -2.229 -0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.672 -2.511 2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.511 -3.682 1.550 1.00 0.00 H new ATOM 168 N SER A 15 0.745 -3.804 -1.196 1.00 0.00 N ATOM 169 CA SER A 15 0.116 -4.369 -2.383 1.00 0.00 C ATOM 170 C SER A 15 0.248 -3.424 -3.591 1.00 0.00 C ATOM 171 O SER A 15 0.155 -3.896 -4.723 1.00 0.00 O ATOM 172 CB SER A 15 -1.368 -4.623 -2.081 1.00 0.00 C ATOM 173 OG SER A 15 -1.971 -5.296 -3.166 1.00 0.00 O ATOM 0 H SER A 15 0.105 -3.694 -0.409 1.00 0.00 H new ATOM 0 HA SER A 15 0.618 -5.303 -2.636 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.467 -5.218 -1.173 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.878 -3.677 -1.900 1.00 0.00 H new ATOM 0 HG SER A 15 -2.867 -5.597 -2.907 1.00 0.00 H new ATOM 179 N CYS A 16 0.482 -2.115 -3.380 1.00 0.00 N ATOM 180 CA CYS A 16 0.840 -1.210 -4.478 1.00 0.00 C ATOM 181 C CYS A 16 2.113 -1.715 -5.167 1.00 0.00 C ATOM 182 O CYS A 16 2.960 -2.369 -4.561 1.00 0.00 O ATOM 183 CB CYS A 16 1.090 0.229 -4.000 1.00 0.00 C ATOM 184 SG CYS A 16 -0.396 1.192 -3.617 1.00 0.00 S ATOM 0 H CYS A 16 0.429 -1.667 -2.465 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.005 -1.199 -5.166 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.718 0.194 -3.110 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.655 0.756 -4.769 1.00 0.00 H new ATOM 189 N LYS A 17 2.235 -1.392 -6.455 1.00 0.00 N ATOM 190 CA LYS A 17 3.304 -1.853 -7.321 1.00 0.00 C ATOM 191 C LYS A 17 4.607 -1.131 -6.974 1.00 0.00 C ATOM 192 O LYS A 17 5.623 -1.783 -6.741 1.00 0.00 O ATOM 193 CB LYS A 17 2.893 -1.593 -8.770 1.00 0.00 C ATOM 194 CG LYS A 17 1.797 -2.575 -9.205 1.00 0.00 C ATOM 195 CD LYS A 17 1.358 -2.269 -10.643 1.00 0.00 C ATOM 196 CE LYS A 17 0.394 -3.335 -11.179 1.00 0.00 C ATOM 197 NZ LYS A 17 -0.860 -3.383 -10.406 1.00 0.00 N ATOM 0 H LYS A 17 1.569 -0.784 -6.932 1.00 0.00 H new ATOM 0 HA LYS A 17 3.475 -2.921 -7.183 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.534 -0.569 -8.874 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.760 -1.694 -9.423 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.167 -3.598 -9.139 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.943 -2.501 -8.532 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.876 -1.292 -10.677 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.235 -2.214 -11.288 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.168 -3.126 -12.225 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.878 -4.311 -11.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.504 -4.080 -10.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.652 -3.657 -9.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.310 -2.445 -10.416 1.00 0.00 H new ATOM 211 N ASP A 18 4.563 0.206 -6.920 1.00 0.00 N ATOM 212 CA ASP A 18 5.621 1.044 -6.376 1.00 0.00 C ATOM 213 C ASP A 18 5.089 1.658 -5.083 1.00 0.00 C ATOM 214 O ASP A 18 4.379 2.661 -5.125 1.00 0.00 O ATOM 215 CB ASP A 18 6.010 2.113 -7.405 1.00 0.00 C ATOM 216 CG ASP A 18 7.064 3.064 -6.840 1.00 0.00 C ATOM 217 OD1 ASP A 18 6.816 4.264 -6.759 1.00 0.00 O ATOM 218 OD2 ASP A 18 8.233 2.490 -6.437 1.00 0.00 O ATOM 0 H ASP A 18 3.766 0.742 -7.264 1.00 0.00 H new ATOM 0 HA ASP A 18 6.522 0.470 -6.159 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.394 1.633 -8.305 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.126 2.679 -7.698 1.00 0.00 H new ATOM 224 N ARG A 19 5.215 0.904 -3.985 1.00 0.00 N ATOM 225 CA ARG A 19 4.481 1.159 -2.755 1.00 0.00 C ATOM 226 C ARG A 19 5.224 2.198 -1.912 1.00 0.00 C ATOM 227 O ARG A 19 6.439 2.343 -2.048 1.00 0.00 O ATOM 228 CB ARG A 19 4.349 -0.166 -1.943 1.00 0.00 C ATOM 229 CG ARG A 19 5.635 -0.731 -1.205 1.00 0.00 C ATOM 230 CD ARG A 19 6.360 -1.871 -1.953 1.00 0.00 C ATOM 231 NE ARG A 19 7.120 -1.392 -3.117 1.00 0.00 N ATOM 232 CZ ARG A 19 7.392 -2.096 -4.228 1.00 0.00 C ATOM 233 NH1 ARG A 19 6.899 -3.328 -4.420 1.00 0.00 N ATOM 234 NH2 ARG A 19 8.177 -1.549 -5.166 1.00 0.00 N ATOM 0 H ARG A 19 5.835 0.096 -3.932 1.00 0.00 H new ATOM 0 HA ARG A 19 3.489 1.538 -3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.573 -0.019 -1.192 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.991 -0.938 -2.624 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.337 0.088 -1.050 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.342 -1.091 -0.219 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.037 -2.378 -1.266 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.627 -2.609 -2.281 1.00 0.00 H new ATOM 0 HE ARG A 19 7.474 -0.436 -3.077 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.301 -3.754 -3.712 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.122 -3.839 -5.274 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.557 -0.612 -5.030 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.394 -2.069 -6.016 1.00 0.00 H new ATOM 263 N SER A 21 7.336 3.051 1.043 1.00 0.00 N ATOM 264 CA SER A 21 8.391 2.134 1.435 1.00 0.00 C ATOM 265 C SER A 21 8.445 1.898 2.947 1.00 0.00 C ATOM 266 O SER A 21 9.392 1.277 3.430 1.00 0.00 O ATOM 267 CB SER A 21 9.713 2.701 0.959 1.00 0.00 C ATOM 268 OG SER A 21 9.913 4.012 1.448 1.00 0.00 O ATOM 0 HA SER A 21 8.185 1.167 0.977 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.528 2.058 1.291 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.737 2.709 -0.131 1.00 0.00 H new ATOM 0 HG SER A 21 9.056 4.487 1.469 1.00 0.00 H new ATOM 274 N TYR A 22 7.425 2.320 3.702 1.00 0.00 N ATOM 275 CA TYR A 22 7.199 1.736 5.009 1.00 0.00 C ATOM 276 C TYR A 22 7.068 0.210 4.887 1.00 0.00 C ATOM 277 O TYR A 22 7.629 -0.496 5.722 1.00 0.00 O ATOM 278 CB TYR A 22 5.961 2.349 5.689 1.00 0.00 C ATOM 279 CG TYR A 22 5.066 3.309 4.919 1.00 0.00 C ATOM 280 CD1 TYR A 22 5.541 4.595 4.595 1.00 0.00 C ATOM 281 CD2 TYR A 22 3.720 2.983 4.668 1.00 0.00 C ATOM 282 CE1 TYR A 22 4.650 5.584 4.144 1.00 0.00 C ATOM 283 CE2 TYR A 22 2.821 3.986 4.261 1.00 0.00 C ATOM 284 CZ TYR A 22 3.284 5.288 4.009 1.00 0.00 C ATOM 285 OH TYR A 22 2.407 6.260 3.621 1.00 0.00 O ATOM 0 H TYR A 22 6.762 3.047 3.431 1.00 0.00 H new ATOM 0 HA TYR A 22 8.058 1.961 5.641 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.335 1.523 6.027 1.00 0.00 H new ATOM 0 HB3 TYR A 22 6.307 2.873 6.580 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.592 4.822 4.693 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.378 1.966 4.787 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.016 6.571 3.901 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.773 3.754 4.142 1.00 0.00 H new ATOM 0 HH TYR A 22 1.502 5.886 3.577 1.00 0.00 H new ATOM 295 N CYS A 23 6.373 -0.305 3.860 1.00 0.00 N ATOM 296 CA CYS A 23 6.385 -1.746 3.581 1.00 0.00 C ATOM 297 C CYS A 23 7.447 -2.031 2.515 1.00 0.00 C ATOM 298 O CYS A 23 7.168 -2.496 1.411 1.00 0.00 O ATOM 299 CB CYS A 23 5.031 -2.233 3.104 1.00 0.00 C ATOM 300 SG CYS A 23 4.947 -4.041 3.009 1.00 0.00 S ATOM 0 H CYS A 23 5.804 0.248 3.219 1.00 0.00 H new ATOM 0 HA CYS A 23 6.619 -2.279 4.503 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.257 -1.870 3.781 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.820 -1.809 2.122 1.00 0.00 H new ATOM 305 N GLY A 24 8.682 -1.714 2.866 1.00 0.00 N ATOM 306 CA GLY A 24 9.825 -1.833 1.972 1.00 0.00 C ATOM 307 C GLY A 24 11.103 -1.351 2.648 1.00 0.00 C ATOM 308 O GLY A 24 11.663 -0.330 2.255 1.00 0.00 O ATOM 0 H GLY A 24 8.924 -1.362 3.792 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.943 -2.872 1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.646 -1.250 1.068 1.00 0.00 H new ATOM 312 N GLN A 25 11.566 -2.096 3.659 1.00 0.00 N ATOM 313 CA GLN A 25 12.772 -1.772 4.413 1.00 0.00 C ATOM 314 C GLN A 25 13.230 -3.046 5.127 1.00 0.00 C ATOM 315 O GLN A 25 13.320 -3.102 6.351 1.00 0.00 O ATOM 316 CB GLN A 25 12.446 -0.605 5.441 1.00 0.00 C ATOM 317 CG GLN A 25 11.001 -0.689 5.964 1.00 0.00 C ATOM 318 CD GLN A 25 10.731 0.438 6.955 1.00 0.00 C ATOM 319 OE1 GLN A 25 10.708 0.221 8.163 1.00 0.00 O ATOM 320 NE2 GLN A 25 10.527 1.651 6.439 1.00 0.00 N ATOM 0 H GLN A 25 11.105 -2.949 3.976 1.00 0.00 H new ATOM 0 HA GLN A 25 13.573 -1.422 3.761 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.140 -0.656 6.280 1.00 0.00 H new ATOM 0 HB3 GLN A 25 12.602 0.359 4.957 1.00 0.00 H new ATOM 0 HG2 GLN A 25 10.301 -0.625 5.131 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.837 -1.653 6.445 1.00 0.00 H new ATOM 0 HE21 GLN A 25 10.555 1.787 5.428 1.00 0.00 H new ATOM 0 HE22 GLN A 25 10.343 2.443 7.055 1.00 0.00 H new