USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 205 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 Set 1.1: A 23 SER OG : rot -174:sc= 1.1 USER MOD Set 1.2: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 27:sc= 0.468 USER MOD Single : A 10 THR OG1 : rot 130:sc= 0.327 USER MOD Single : A 13 LYS NZ :NH3+ -178:sc= 0.0191 (180deg=0.0185) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.36 X(o=-0.36,f=-0.4) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.00203 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.204 8.220 4.043 1.00 0.00 N ATOM 11 CA CYS A 2 6.226 7.314 3.361 1.00 0.00 C ATOM 12 C CYS A 2 6.030 6.025 4.169 1.00 0.00 C ATOM 13 O CYS A 2 6.714 5.783 5.147 1.00 0.00 O ATOM 14 CB CYS A 2 6.855 7.003 1.998 1.00 0.00 C ATOM 15 SG CYS A 2 8.375 6.044 2.230 1.00 0.00 S ATOM 0 HA CYS A 2 5.243 7.774 3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.151 6.444 1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.076 7.930 1.469 1.00 0.00 H new ATOM 20 N LYS A 3 5.102 5.195 3.762 1.00 0.00 N ATOM 21 CA LYS A 3 4.858 3.917 4.499 1.00 0.00 C ATOM 22 C LYS A 3 5.712 2.790 3.905 1.00 0.00 C ATOM 23 O LYS A 3 6.226 2.902 2.807 1.00 0.00 O ATOM 24 CB LYS A 3 3.368 3.620 4.311 1.00 0.00 C ATOM 25 CG LYS A 3 2.547 4.484 5.272 1.00 0.00 C ATOM 26 CD LYS A 3 1.076 4.465 4.847 1.00 0.00 C ATOM 27 CE LYS A 3 0.834 5.537 3.780 1.00 0.00 C ATOM 28 NZ LYS A 3 0.364 6.739 4.529 1.00 0.00 N ATOM 0 H LYS A 3 4.503 5.347 2.951 1.00 0.00 H new ATOM 0 HA LYS A 3 5.124 3.995 5.553 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.073 3.823 3.281 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.171 2.564 4.497 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.647 4.109 6.291 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.924 5.507 5.270 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.813 3.482 4.455 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.436 4.646 5.710 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.747 5.752 3.224 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.089 5.209 3.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.179 7.514 3.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.510 6.508 5.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.096 7.034 5.207 1.00 0.00 H new ATOM 42 N GLY A 4 5.867 1.706 4.626 1.00 0.00 N ATOM 43 CA GLY A 4 6.689 0.568 4.113 1.00 0.00 C ATOM 44 C GLY A 4 5.779 -0.623 3.802 1.00 0.00 C ATOM 45 O GLY A 4 5.369 -0.820 2.674 1.00 0.00 O ATOM 0 H GLY A 4 5.458 1.561 5.549 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.228 0.871 3.215 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.437 0.284 4.853 1.00 0.00 H new ATOM 49 N PHE A 5 5.464 -1.419 4.793 1.00 0.00 N ATOM 50 CA PHE A 5 4.581 -2.605 4.562 1.00 0.00 C ATOM 51 C PHE A 5 3.647 -2.809 5.762 1.00 0.00 C ATOM 52 O PHE A 5 4.071 -2.771 6.903 1.00 0.00 O ATOM 53 CB PHE A 5 5.547 -3.788 4.408 1.00 0.00 C ATOM 54 CG PHE A 5 4.782 -5.096 4.429 1.00 0.00 C ATOM 55 CD1 PHE A 5 3.650 -5.265 3.623 1.00 0.00 C ATOM 56 CD2 PHE A 5 5.211 -6.142 5.255 1.00 0.00 C ATOM 57 CE1 PHE A 5 2.946 -6.473 3.644 1.00 0.00 C ATOM 58 CE2 PHE A 5 4.508 -7.352 5.277 1.00 0.00 C ATOM 59 CZ PHE A 5 3.375 -7.518 4.470 1.00 0.00 C ATOM 0 H PHE A 5 5.781 -1.299 5.755 1.00 0.00 H new ATOM 0 HA PHE A 5 3.942 -2.489 3.687 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.099 -3.696 3.473 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.281 -3.775 5.214 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.319 -4.460 2.983 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.085 -6.015 5.876 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.072 -6.599 3.023 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.839 -8.157 5.916 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.833 -8.452 4.485 1.00 0.00 H new ATOM 69 N GLY A 6 2.378 -3.022 5.508 1.00 0.00 N ATOM 70 CA GLY A 6 1.407 -3.226 6.625 1.00 0.00 C ATOM 71 C GLY A 6 0.802 -1.881 7.058 1.00 0.00 C ATOM 72 O GLY A 6 -0.199 -1.844 7.747 1.00 0.00 O ATOM 0 H GLY A 6 1.974 -3.063 4.572 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.614 -3.904 6.308 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.909 -3.696 7.471 1.00 0.00 H new ATOM 76 N ASP A 7 1.398 -0.778 6.660 1.00 0.00 N ATOM 77 CA ASP A 7 0.853 0.559 7.050 1.00 0.00 C ATOM 78 C ASP A 7 -0.416 0.860 6.252 1.00 0.00 C ATOM 79 O ASP A 7 -0.505 0.556 5.077 1.00 0.00 O ATOM 80 CB ASP A 7 1.953 1.565 6.694 1.00 0.00 C ATOM 81 CG ASP A 7 3.231 1.242 7.473 1.00 0.00 C ATOM 82 OD1 ASP A 7 3.293 1.584 8.643 1.00 0.00 O ATOM 83 OD2 ASP A 7 4.128 0.657 6.886 1.00 0.00 O ATOM 0 H ASP A 7 2.238 -0.750 6.082 1.00 0.00 H new ATOM 0 HA ASP A 7 0.590 0.601 8.107 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.153 1.534 5.623 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.621 2.577 6.927 1.00 0.00 H new ATOM 88 N SER A 8 -1.399 1.459 6.875 1.00 0.00 N ATOM 89 CA SER A 8 -2.663 1.781 6.146 1.00 0.00 C ATOM 90 C SER A 8 -2.413 2.897 5.124 1.00 0.00 C ATOM 91 O SER A 8 -2.146 4.029 5.482 1.00 0.00 O ATOM 92 CB SER A 8 -3.646 2.241 7.224 1.00 0.00 C ATOM 93 OG SER A 8 -4.962 2.250 6.685 1.00 0.00 O ATOM 0 H SER A 8 -1.381 1.739 7.856 1.00 0.00 H new ATOM 0 HA SER A 8 -3.049 0.925 5.592 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.598 1.575 8.085 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.378 3.237 7.576 1.00 0.00 H new ATOM 0 HG SER A 8 -5.024 1.591 5.962 1.00 0.00 H new ATOM 99 N CYS A 9 -2.500 2.580 3.855 1.00 0.00 N ATOM 100 CA CYS A 9 -2.269 3.615 2.799 1.00 0.00 C ATOM 101 C CYS A 9 -3.490 3.707 1.875 1.00 0.00 C ATOM 102 O CYS A 9 -4.192 2.736 1.660 1.00 0.00 O ATOM 103 CB CYS A 9 -1.029 3.141 2.031 1.00 0.00 C ATOM 104 SG CYS A 9 -1.438 1.694 1.022 1.00 0.00 S ATOM 0 H CYS A 9 -2.721 1.648 3.505 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.119 4.609 3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.656 3.944 1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.231 2.892 2.731 1.00 0.00 H new ATOM 109 N THR A 10 -3.749 4.871 1.332 1.00 0.00 N ATOM 110 CA THR A 10 -4.929 5.035 0.425 1.00 0.00 C ATOM 111 C THR A 10 -4.632 4.440 -0.957 1.00 0.00 C ATOM 112 O THR A 10 -3.718 4.877 -1.633 1.00 0.00 O ATOM 113 CB THR A 10 -5.149 6.550 0.315 1.00 0.00 C ATOM 114 OG1 THR A 10 -5.114 7.137 1.610 1.00 0.00 O ATOM 115 CG2 THR A 10 -6.506 6.827 -0.335 1.00 0.00 C ATOM 0 H THR A 10 -3.195 5.715 1.477 1.00 0.00 H new ATOM 0 HA THR A 10 -5.809 4.521 0.810 1.00 0.00 H new ATOM 0 HB THR A 10 -4.358 6.983 -0.298 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.507 7.906 1.604 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.660 7.903 -0.412 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.529 6.385 -1.331 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.297 6.390 0.274 1.00 0.00 H new ATOM 123 N PRO A 11 -5.422 3.462 -1.338 1.00 0.00 N ATOM 124 CA PRO A 11 -5.241 2.814 -2.660 1.00 0.00 C ATOM 125 C PRO A 11 -5.714 3.750 -3.774 1.00 0.00 C ATOM 126 O PRO A 11 -6.809 4.280 -3.731 1.00 0.00 O ATOM 127 CB PRO A 11 -6.114 1.567 -2.576 1.00 0.00 C ATOM 128 CG PRO A 11 -7.154 1.888 -1.550 1.00 0.00 C ATOM 129 CD PRO A 11 -6.542 2.876 -0.589 1.00 0.00 C ATOM 0 HA PRO A 11 -4.202 2.575 -2.886 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.569 1.338 -3.540 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.529 0.695 -2.285 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.042 2.309 -2.021 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.469 0.986 -1.026 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.262 3.637 -0.289 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.199 2.385 0.322 1.00 0.00 H new ATOM 137 N GLY A 12 -4.882 3.971 -4.757 1.00 0.00 N ATOM 138 CA GLY A 12 -5.257 4.889 -5.869 1.00 0.00 C ATOM 139 C GLY A 12 -4.553 6.236 -5.673 1.00 0.00 C ATOM 140 O GLY A 12 -4.299 6.953 -6.622 1.00 0.00 O ATOM 0 H GLY A 12 -3.955 3.553 -4.837 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.973 4.453 -6.827 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.338 5.030 -5.891 1.00 0.00 H new ATOM 144 N LYS A 13 -4.227 6.584 -4.446 1.00 0.00 N ATOM 145 CA LYS A 13 -3.530 7.882 -4.189 1.00 0.00 C ATOM 146 C LYS A 13 -2.019 7.662 -3.999 1.00 0.00 C ATOM 147 O LYS A 13 -1.263 8.612 -3.903 1.00 0.00 O ATOM 148 CB LYS A 13 -4.156 8.428 -2.903 1.00 0.00 C ATOM 149 CG LYS A 13 -5.245 9.447 -3.250 1.00 0.00 C ATOM 150 CD LYS A 13 -6.601 8.742 -3.347 1.00 0.00 C ATOM 151 CE LYS A 13 -6.957 8.514 -4.820 1.00 0.00 C ATOM 152 NZ LYS A 13 -7.721 7.234 -4.843 1.00 0.00 N ATOM 0 H LYS A 13 -4.415 6.023 -3.615 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.643 8.573 -5.025 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.581 7.612 -2.319 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.390 8.896 -2.285 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.283 10.226 -2.489 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.010 9.936 -4.195 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.565 7.789 -2.819 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.371 9.345 -2.865 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.555 9.337 -5.213 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.060 8.449 -5.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.969 6.996 -5.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.137 6.474 -4.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.590 7.338 -4.282 1.00 0.00 H new ATOM 166 N ASN A 14 -1.576 6.421 -3.944 1.00 0.00 N ATOM 167 CA ASN A 14 -0.118 6.128 -3.758 1.00 0.00 C ATOM 168 C ASN A 14 0.416 6.815 -2.492 1.00 0.00 C ATOM 169 O ASN A 14 1.394 7.540 -2.529 1.00 0.00 O ATOM 170 CB ASN A 14 0.572 6.673 -5.015 1.00 0.00 C ATOM 171 CG ASN A 14 1.956 6.032 -5.159 1.00 0.00 C ATOM 172 OD1 ASN A 14 2.961 6.673 -4.923 1.00 0.00 O ATOM 173 ND2 ASN A 14 2.052 4.787 -5.537 1.00 0.00 N ATOM 0 H ASN A 14 -2.170 5.595 -4.021 1.00 0.00 H new ATOM 0 HA ASN A 14 0.069 5.062 -3.630 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.033 6.459 -5.896 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.667 7.757 -4.949 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.970 4.353 -5.634 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.209 4.248 -5.735 1.00 0.00 H new ATOM 180 N GLU A 15 -0.219 6.584 -1.368 1.00 0.00 N ATOM 181 CA GLU A 15 0.250 7.217 -0.093 1.00 0.00 C ATOM 182 C GLU A 15 1.531 6.531 0.400 1.00 0.00 C ATOM 183 O GLU A 15 2.353 7.141 1.059 1.00 0.00 O ATOM 184 CB GLU A 15 -0.893 7.013 0.906 1.00 0.00 C ATOM 185 CG GLU A 15 -1.223 8.345 1.587 1.00 0.00 C ATOM 186 CD GLU A 15 -1.983 9.250 0.612 1.00 0.00 C ATOM 187 OE1 GLU A 15 -3.197 9.140 0.554 1.00 0.00 O ATOM 188 OE2 GLU A 15 -1.339 10.040 -0.059 1.00 0.00 O ATOM 0 H GLU A 15 -1.040 5.986 -1.278 1.00 0.00 H new ATOM 0 HA GLU A 15 0.486 8.273 -0.222 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.774 6.627 0.393 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.609 6.272 1.653 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.824 8.169 2.479 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.305 8.835 1.913 1.00 0.00 H new ATOM 195 N CYS A 16 1.708 5.273 0.077 1.00 0.00 N ATOM 196 CA CYS A 16 2.936 4.541 0.512 1.00 0.00 C ATOM 197 C CYS A 16 4.130 4.950 -0.361 1.00 0.00 C ATOM 198 O CYS A 16 3.977 5.643 -1.351 1.00 0.00 O ATOM 199 CB CYS A 16 2.604 3.060 0.307 1.00 0.00 C ATOM 200 SG CYS A 16 3.481 2.066 1.537 1.00 0.00 S ATOM 0 H CYS A 16 1.050 4.720 -0.472 1.00 0.00 H new ATOM 0 HA CYS A 16 3.207 4.760 1.545 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.529 2.902 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.890 2.749 -0.698 1.00 0.00 H new ATOM 205 N CYS A 17 5.319 4.523 -0.006 1.00 0.00 N ATOM 206 CA CYS A 17 6.527 4.881 -0.818 1.00 0.00 C ATOM 207 C CYS A 17 6.392 4.323 -2.246 1.00 0.00 C ATOM 208 O CYS A 17 5.566 3.462 -2.496 1.00 0.00 O ATOM 209 CB CYS A 17 7.709 4.228 -0.096 1.00 0.00 C ATOM 210 SG CYS A 17 8.913 5.501 0.360 1.00 0.00 S ATOM 0 H CYS A 17 5.505 3.942 0.811 1.00 0.00 H new ATOM 0 HA CYS A 17 6.655 5.960 -0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.361 3.705 0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.177 3.484 -0.740 1.00 0.00 H new ATOM 215 N PRO A 18 7.208 4.834 -3.143 1.00 0.00 N ATOM 216 CA PRO A 18 7.165 4.375 -4.557 1.00 0.00 C ATOM 217 C PRO A 18 7.888 3.032 -4.724 1.00 0.00 C ATOM 218 O PRO A 18 8.660 2.835 -5.645 1.00 0.00 O ATOM 219 CB PRO A 18 7.880 5.489 -5.315 1.00 0.00 C ATOM 220 CG PRO A 18 8.788 6.135 -4.311 1.00 0.00 C ATOM 221 CD PRO A 18 8.225 5.872 -2.935 1.00 0.00 C ATOM 0 HA PRO A 18 6.151 4.204 -4.918 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.446 5.091 -6.157 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.168 6.208 -5.721 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.797 5.730 -4.394 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.859 7.207 -4.495 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.001 5.535 -2.247 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.789 6.774 -2.506 1.00 0.00 H new ATOM 229 N ASN A 19 7.616 2.109 -3.846 1.00 0.00 N ATOM 230 CA ASN A 19 8.241 0.758 -3.923 1.00 0.00 C ATOM 231 C ASN A 19 7.238 -0.302 -3.441 1.00 0.00 C ATOM 232 O ASN A 19 7.609 -1.417 -3.128 1.00 0.00 O ATOM 233 CB ASN A 19 9.453 0.826 -2.986 1.00 0.00 C ATOM 234 CG ASN A 19 10.560 1.664 -3.632 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.733 2.820 -3.299 1.00 0.00 O ATOM 236 ND2 ASN A 19 11.320 1.130 -4.550 1.00 0.00 N ATOM 0 H ASN A 19 6.975 2.236 -3.063 1.00 0.00 H new ATOM 0 HA ASN A 19 8.534 0.487 -4.937 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.162 1.264 -2.031 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.820 -0.179 -2.777 1.00 0.00 H new ATOM 0 HD21 ASN A 19 12.058 1.683 -4.986 1.00 0.00 H new ATOM 0 HD22 ASN A 19 11.176 0.160 -4.830 1.00 0.00 H new ATOM 243 N TYR A 20 5.967 0.045 -3.371 1.00 0.00 N ATOM 244 CA TYR A 20 4.942 -0.936 -2.899 1.00 0.00 C ATOM 245 C TYR A 20 3.628 -0.764 -3.677 1.00 0.00 C ATOM 246 O TYR A 20 3.561 -0.052 -4.662 1.00 0.00 O ATOM 247 CB TYR A 20 4.719 -0.595 -1.419 1.00 0.00 C ATOM 248 CG TYR A 20 5.928 -0.983 -0.604 1.00 0.00 C ATOM 249 CD1 TYR A 20 6.100 -2.311 -0.197 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.873 -0.013 -0.251 1.00 0.00 C ATOM 251 CE1 TYR A 20 7.218 -2.669 0.564 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.991 -0.371 0.510 1.00 0.00 C ATOM 253 CZ TYR A 20 8.164 -1.699 0.917 1.00 0.00 C ATOM 254 OH TYR A 20 9.267 -2.052 1.667 1.00 0.00 O ATOM 0 H TYR A 20 5.602 0.964 -3.621 1.00 0.00 H new ATOM 0 HA TYR A 20 5.269 -1.965 -3.047 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.526 0.472 -1.310 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.838 -1.118 -1.047 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.370 -3.059 -0.470 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.739 1.011 -0.566 1.00 0.00 H new ATOM 0 HE1 TYR A 20 7.351 -3.693 0.879 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.720 0.377 0.783 1.00 0.00 H new ATOM 0 HH TYR A 20 9.823 -1.261 1.823 1.00 0.00 H new ATOM 264 N ALA A 21 2.584 -1.412 -3.226 1.00 0.00 N ATOM 265 CA ALA A 21 1.258 -1.305 -3.901 1.00 0.00 C ATOM 266 C ALA A 21 0.147 -1.314 -2.844 1.00 0.00 C ATOM 267 O ALA A 21 -0.001 -2.265 -2.098 1.00 0.00 O ATOM 268 CB ALA A 21 1.162 -2.542 -4.796 1.00 0.00 C ATOM 0 H ALA A 21 2.596 -2.019 -2.406 1.00 0.00 H new ATOM 0 HA ALA A 21 1.153 -0.386 -4.478 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.210 -2.534 -5.327 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.980 -2.534 -5.517 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.228 -3.441 -4.183 1.00 0.00 H new ATOM 274 N CYS A 22 -0.626 -0.258 -2.768 1.00 0.00 N ATOM 275 CA CYS A 22 -1.724 -0.197 -1.751 1.00 0.00 C ATOM 276 C CYS A 22 -2.812 -1.229 -2.072 1.00 0.00 C ATOM 277 O CYS A 22 -3.175 -1.425 -3.217 1.00 0.00 O ATOM 278 CB CYS A 22 -2.288 1.223 -1.844 1.00 0.00 C ATOM 279 SG CYS A 22 -1.248 2.350 -0.880 1.00 0.00 S ATOM 0 H CYS A 22 -0.545 0.564 -3.366 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.360 -0.423 -0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.323 1.544 -2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.311 1.245 -1.469 1.00 0.00 H new ATOM 284 N SER A 23 -3.331 -1.886 -1.064 1.00 0.00 N ATOM 285 CA SER A 23 -4.396 -2.910 -1.295 1.00 0.00 C ATOM 286 C SER A 23 -5.784 -2.300 -1.056 1.00 0.00 C ATOM 287 O SER A 23 -5.931 -1.326 -0.341 1.00 0.00 O ATOM 288 CB SER A 23 -4.114 -4.014 -0.275 1.00 0.00 C ATOM 289 OG SER A 23 -4.512 -5.266 -0.819 1.00 0.00 O ATOM 0 H SER A 23 -3.062 -1.757 -0.089 1.00 0.00 H new ATOM 0 HA SER A 23 -4.388 -3.287 -2.318 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.053 -4.033 -0.026 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.655 -3.817 0.650 1.00 0.00 H new ATOM 0 HG SER A 23 -4.422 -5.963 -0.136 1.00 0.00 H new ATOM 295 N SER A 24 -6.800 -2.872 -1.652 1.00 0.00 N ATOM 296 CA SER A 24 -8.187 -2.339 -1.469 1.00 0.00 C ATOM 297 C SER A 24 -9.004 -3.237 -0.523 1.00 0.00 C ATOM 298 O SER A 24 -10.120 -2.909 -0.166 1.00 0.00 O ATOM 299 CB SER A 24 -8.801 -2.339 -2.872 1.00 0.00 C ATOM 300 OG SER A 24 -8.833 -3.669 -3.378 1.00 0.00 O ATOM 0 H SER A 24 -6.729 -3.688 -2.260 1.00 0.00 H new ATOM 0 HA SER A 24 -8.181 -1.345 -1.021 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.810 -1.927 -2.839 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.218 -1.700 -3.535 1.00 0.00 H new ATOM 0 HG SER A 24 -9.228 -3.668 -4.275 1.00 0.00 H new ATOM 306 N LYS A 25 -8.463 -4.364 -0.116 1.00 0.00 N ATOM 307 CA LYS A 25 -9.215 -5.274 0.804 1.00 0.00 C ATOM 308 C LYS A 25 -9.355 -4.632 2.190 1.00 0.00 C ATOM 309 O LYS A 25 -10.433 -4.580 2.751 1.00 0.00 O ATOM 310 CB LYS A 25 -8.374 -6.551 0.877 1.00 0.00 C ATOM 311 CG LYS A 25 -8.676 -7.436 -0.335 1.00 0.00 C ATOM 312 CD LYS A 25 -9.785 -8.433 0.018 1.00 0.00 C ATOM 313 CE LYS A 25 -9.190 -9.839 0.148 1.00 0.00 C ATOM 314 NZ LYS A 25 -8.785 -9.964 1.578 1.00 0.00 N ATOM 0 H LYS A 25 -7.534 -4.691 -0.382 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.226 -5.476 0.450 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.314 -6.299 0.901 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.594 -7.091 1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.983 -6.820 -1.180 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.777 -7.971 -0.640 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.265 -8.143 0.952 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.556 -8.423 -0.753 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.920 -10.602 -0.122 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.335 -9.967 -0.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.369 -10.903 1.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.084 -9.231 1.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.620 -9.845 2.187 1.00 0.00 H new ATOM 328 N HIS A 26 -8.275 -4.134 2.735 1.00 0.00 N ATOM 329 CA HIS A 26 -8.334 -3.478 4.079 1.00 0.00 C ATOM 330 C HIS A 26 -7.508 -2.180 4.081 1.00 0.00 C ATOM 331 O HIS A 26 -7.148 -1.669 5.126 1.00 0.00 O ATOM 332 CB HIS A 26 -7.747 -4.503 5.056 1.00 0.00 C ATOM 333 CG HIS A 26 -8.658 -4.644 6.248 1.00 0.00 C ATOM 334 ND1 HIS A 26 -9.069 -3.552 6.996 1.00 0.00 N ATOM 335 CD2 HIS A 26 -9.246 -5.740 6.830 1.00 0.00 C ATOM 336 CE1 HIS A 26 -9.868 -4.010 7.977 1.00 0.00 C ATOM 337 NE2 HIS A 26 -10.010 -5.338 7.921 1.00 0.00 N ATOM 0 H HIS A 26 -7.350 -4.153 2.306 1.00 0.00 H new ATOM 0 HA HIS A 26 -9.351 -3.199 4.354 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.628 -5.466 4.560 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.755 -4.186 5.379 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -9.133 -6.759 6.492 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -10.337 -3.381 8.719 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -10.560 -5.929 8.544 1.00 0.00 H new ATOM 345 N LYS A 27 -7.223 -1.637 2.914 1.00 0.00 N ATOM 346 CA LYS A 27 -6.439 -0.363 2.820 1.00 0.00 C ATOM 347 C LYS A 27 -5.078 -0.477 3.530 1.00 0.00 C ATOM 348 O LYS A 27 -4.821 0.201 4.506 1.00 0.00 O ATOM 349 CB LYS A 27 -7.322 0.697 3.491 1.00 0.00 C ATOM 350 CG LYS A 27 -7.171 2.027 2.751 1.00 0.00 C ATOM 351 CD LYS A 27 -8.202 3.028 3.277 1.00 0.00 C ATOM 352 CE LYS A 27 -7.982 4.387 2.604 1.00 0.00 C ATOM 353 NZ LYS A 27 -8.772 5.358 3.415 1.00 0.00 N ATOM 0 H LYS A 27 -7.505 -2.029 2.016 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.208 -0.112 1.785 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.364 0.378 3.479 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.036 0.815 4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.164 2.420 2.891 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.309 1.877 1.680 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.211 2.668 3.074 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.110 3.126 4.359 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.925 4.653 2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.320 4.373 1.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.669 6.311 3.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.775 5.084 3.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.424 5.356 4.395 1.00 0.00 H new ATOM 367 N TRP A 28 -4.199 -1.315 3.032 1.00 0.00 N ATOM 368 CA TRP A 28 -2.851 -1.451 3.667 1.00 0.00 C ATOM 369 C TRP A 28 -1.756 -1.471 2.587 1.00 0.00 C ATOM 370 O TRP A 28 -2.017 -1.761 1.434 1.00 0.00 O ATOM 371 CB TRP A 28 -2.895 -2.764 4.472 1.00 0.00 C ATOM 372 CG TRP A 28 -2.688 -3.960 3.588 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.498 -4.357 3.079 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.671 -4.930 3.126 1.00 0.00 C ATOM 375 NE1 TRP A 28 -1.693 -5.502 2.327 1.00 0.00 N ATOM 376 CE2 TRP A 28 -3.014 -5.893 2.325 1.00 0.00 C ATOM 377 CE3 TRP A 28 -5.055 -5.064 3.319 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.706 -6.952 1.737 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -5.755 -6.129 2.730 1.00 0.00 C ATOM 380 CH2 TRP A 28 -5.082 -7.072 1.941 1.00 0.00 C ATOM 0 H TRP A 28 -4.357 -1.908 2.217 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.615 -0.612 4.322 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -2.126 -2.744 5.244 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.856 -2.848 4.980 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.551 -3.861 3.234 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.949 -5.996 1.834 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.585 -4.343 3.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.181 -7.674 1.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.820 -6.222 2.886 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.627 -7.889 1.492 1.00 0.00 H new ATOM 391 N CYS A 29 -0.539 -1.151 2.951 1.00 0.00 N ATOM 392 CA CYS A 29 0.568 -1.133 1.948 1.00 0.00 C ATOM 393 C CYS A 29 1.255 -2.500 1.865 1.00 0.00 C ATOM 394 O CYS A 29 1.479 -3.154 2.865 1.00 0.00 O ATOM 395 CB CYS A 29 1.553 -0.079 2.451 1.00 0.00 C ATOM 396 SG CYS A 29 2.835 0.184 1.202 1.00 0.00 S ATOM 0 H CYS A 29 -0.265 -0.901 3.901 1.00 0.00 H new ATOM 0 HA CYS A 29 0.196 -0.907 0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.031 0.856 2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.004 -0.404 3.389 1.00 0.00 H new ATOM 401 N LYS A 30 1.596 -2.924 0.675 1.00 0.00 N ATOM 402 CA LYS A 30 2.278 -4.244 0.507 1.00 0.00 C ATOM 403 C LYS A 30 3.054 -4.277 -0.812 1.00 0.00 C ATOM 404 O LYS A 30 2.771 -3.528 -1.725 1.00 0.00 O ATOM 405 CB LYS A 30 1.156 -5.288 0.500 1.00 0.00 C ATOM 406 CG LYS A 30 0.100 -4.921 -0.550 1.00 0.00 C ATOM 407 CD LYS A 30 -0.848 -6.104 -0.762 1.00 0.00 C ATOM 408 CE LYS A 30 -0.696 -6.637 -2.189 1.00 0.00 C ATOM 409 NZ LYS A 30 -2.022 -7.233 -2.525 1.00 0.00 N ATOM 0 H LYS A 30 1.431 -2.411 -0.191 1.00 0.00 H new ATOM 0 HA LYS A 30 2.998 -4.434 1.303 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.568 -6.274 0.284 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.695 -5.344 1.486 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.462 -4.046 -0.224 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.584 -4.657 -1.490 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.627 -6.893 -0.043 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.878 -5.793 -0.587 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.436 -5.837 -2.883 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.098 -7.382 -2.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.994 -7.619 -3.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.240 -7.996 -1.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.757 -6.500 -2.467 1.00 0.00 H new ATOM 423 N VAL A 31 4.031 -5.140 -0.915 1.00 0.00 N ATOM 424 CA VAL A 31 4.835 -5.228 -2.175 1.00 0.00 C ATOM 425 C VAL A 31 3.943 -5.629 -3.360 1.00 0.00 C ATOM 426 O VAL A 31 2.838 -6.111 -3.185 1.00 0.00 O ATOM 427 CB VAL A 31 5.904 -6.300 -1.912 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.886 -5.798 -0.849 1.00 0.00 C ATOM 429 CG2 VAL A 31 5.243 -7.597 -1.427 1.00 0.00 C ATOM 0 H VAL A 31 4.309 -5.790 -0.180 1.00 0.00 H new ATOM 0 HA VAL A 31 5.285 -4.269 -2.432 1.00 0.00 H new ATOM 0 HB VAL A 31 6.441 -6.499 -2.840 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.643 -6.560 -0.664 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.368 -4.886 -1.201 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.347 -5.591 0.075 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.010 -8.350 -1.244 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.696 -7.404 -0.504 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.553 -7.960 -2.188 1.00 0.00 H new