USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot 90:sc= 1.03 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -127:sc= 1.22 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.156 (180deg=-0.156) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.516 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.228 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 124:sc= -2! USER MOD Single : A 17 GLN : amide:sc= -1.61 K(o=-1.6,f=-0.013) USER MOD Single : A 20 THR OG1 : rot -58:sc= 1.11 USER MOD Single : A 29 ASN : amide:sc= -0.133 X(o=-0.13,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.461 6.930 5.180 1.00 0.00 N ATOM 2 CA GLY A 1 3.003 8.046 4.371 1.00 0.00 C ATOM 3 C GLY A 1 3.678 8.118 3.009 1.00 0.00 C ATOM 4 O GLY A 1 3.701 9.175 2.383 1.00 0.00 O ATOM 0 H2 GLY A 1 2.964 6.937 6.094 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.925 7.966 4.231 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.186 8.976 4.910 1.00 0.00 H new ATOM 8 N LEU A 2 4.206 6.993 2.541 1.00 0.00 N ATOM 9 CA LEU A 2 4.868 6.937 1.244 1.00 0.00 C ATOM 10 C LEU A 2 4.394 5.718 0.460 1.00 0.00 C ATOM 11 O LEU A 2 4.542 4.578 0.910 1.00 0.00 O ATOM 12 CB LEU A 2 6.391 6.879 1.420 1.00 0.00 C ATOM 13 CG LEU A 2 7.027 8.113 2.064 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.503 7.868 2.336 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.849 9.334 1.172 1.00 0.00 C ATOM 0 H LEU A 2 4.188 6.105 3.042 1.00 0.00 H new ATOM 0 HA LEU A 2 4.611 7.840 0.690 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.636 6.007 2.026 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.847 6.725 0.442 1.00 0.00 H new ATOM 0 HG LEU A 2 6.525 8.303 3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.941 8.755 2.794 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.613 7.019 3.011 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.015 7.654 1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.308 10.201 1.647 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.326 9.153 0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.786 9.523 1.021 1.00 0.00 H new ATOM 27 N PRO A 3 3.811 5.940 -0.725 1.00 0.00 N ATOM 28 CA PRO A 3 3.302 4.871 -1.589 1.00 0.00 C ATOM 29 C PRO A 3 4.422 4.140 -2.327 1.00 0.00 C ATOM 30 O PRO A 3 4.362 3.949 -3.541 1.00 0.00 O ATOM 31 CB PRO A 3 2.400 5.611 -2.592 1.00 0.00 C ATOM 32 CG PRO A 3 2.349 7.033 -2.132 1.00 0.00 C ATOM 33 CD PRO A 3 3.591 7.256 -1.325 1.00 0.00 C ATOM 0 HA PRO A 3 2.783 4.103 -1.016 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.803 5.542 -3.603 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.402 5.173 -2.616 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.309 7.716 -2.981 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.457 7.217 -1.533 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.431 7.565 -1.947 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.452 8.030 -0.570 1.00 0.00 H new ATOM 41 N VAL A 4 5.447 3.739 -1.593 1.00 0.00 N ATOM 42 CA VAL A 4 6.584 3.048 -2.183 1.00 0.00 C ATOM 43 C VAL A 4 6.549 1.552 -1.904 1.00 0.00 C ATOM 44 O VAL A 4 7.586 0.898 -1.788 1.00 0.00 O ATOM 45 CB VAL A 4 7.916 3.620 -1.671 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.187 4.983 -2.285 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.923 3.708 -0.150 1.00 0.00 C ATOM 0 H VAL A 4 5.516 3.880 -0.585 1.00 0.00 H new ATOM 0 HA VAL A 4 6.511 3.207 -3.259 1.00 0.00 H new ATOM 0 HB VAL A 4 8.712 2.941 -1.975 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.134 5.370 -1.909 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.238 4.890 -3.370 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.383 5.669 -2.017 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.876 4.116 0.186 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.113 4.358 0.181 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.785 2.713 0.273 1.00 0.00 H new ATOM 57 N CYS A 5 5.353 1.013 -1.811 1.00 0.00 N ATOM 58 CA CYS A 5 5.181 -0.413 -1.564 1.00 0.00 C ATOM 59 C CYS A 5 5.132 -1.163 -2.888 1.00 0.00 C ATOM 60 O CYS A 5 5.624 -2.281 -2.998 1.00 0.00 O ATOM 61 CB CYS A 5 3.912 -0.678 -0.753 1.00 0.00 C ATOM 62 SG CYS A 5 3.773 0.349 0.747 1.00 0.00 S ATOM 0 H CYS A 5 4.482 1.535 -1.902 1.00 0.00 H new ATOM 0 HA CYS A 5 6.031 -0.770 -0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.043 -0.500 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.888 -1.729 -0.466 1.00 0.00 H new ATOM 67 N GLY A 6 4.546 -0.520 -3.894 1.00 0.00 N ATOM 68 CA GLY A 6 4.444 -1.121 -5.211 1.00 0.00 C ATOM 69 C GLY A 6 3.337 -2.150 -5.296 1.00 0.00 C ATOM 70 O GLY A 6 3.423 -3.101 -6.069 1.00 0.00 O ATOM 0 H GLY A 6 4.138 0.412 -3.819 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.267 -0.340 -5.950 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.393 -1.592 -5.466 1.00 0.00 H new ATOM 74 N GLU A 7 2.285 -1.948 -4.512 1.00 0.00 N ATOM 75 CA GLU A 7 1.150 -2.858 -4.508 1.00 0.00 C ATOM 76 C GLU A 7 -0.149 -2.082 -4.505 1.00 0.00 C ATOM 77 O GLU A 7 -0.241 -1.000 -3.916 1.00 0.00 O ATOM 78 CB GLU A 7 1.149 -3.766 -3.276 1.00 0.00 C ATOM 79 CG GLU A 7 2.441 -4.535 -3.063 1.00 0.00 C ATOM 80 CD GLU A 7 2.478 -5.244 -1.726 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.645 -4.920 -0.847 1.00 0.00 O ATOM 82 OE2 GLU A 7 3.361 -6.094 -1.528 1.00 0.00 O ATOM 0 H GLU A 7 2.196 -1.160 -3.870 1.00 0.00 H new ATOM 0 HA GLU A 7 1.238 -3.468 -5.407 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.952 -3.159 -2.392 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.327 -4.477 -3.364 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.561 -5.266 -3.862 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.285 -3.848 -3.130 1.00 0.00 H new ATOM 89 N THR A 8 -1.158 -2.664 -5.116 1.00 0.00 N ATOM 90 CA THR A 8 -2.471 -2.072 -5.138 1.00 0.00 C ATOM 91 C THR A 8 -3.284 -2.703 -4.025 1.00 0.00 C ATOM 92 O THR A 8 -3.118 -3.885 -3.731 1.00 0.00 O ATOM 93 CB THR A 8 -3.185 -2.266 -6.484 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.113 -3.639 -6.891 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.573 -1.379 -7.559 1.00 0.00 C ATOM 0 H THR A 8 -1.089 -3.555 -5.608 1.00 0.00 H new ATOM 0 HA THR A 8 -2.370 -0.996 -4.995 1.00 0.00 H new ATOM 0 HB THR A 8 -4.230 -1.983 -6.354 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.573 -3.750 -7.749 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.097 -1.536 -8.502 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.663 -0.334 -7.263 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.520 -1.631 -7.683 1.00 0.00 H new ATOM 103 N CYS A 9 -4.133 -1.934 -3.384 1.00 0.00 N ATOM 104 CA CYS A 9 -4.908 -2.484 -2.287 1.00 0.00 C ATOM 105 C CYS A 9 -6.401 -2.302 -2.513 1.00 0.00 C ATOM 106 O CYS A 9 -7.172 -2.156 -1.572 1.00 0.00 O ATOM 107 CB CYS A 9 -4.461 -1.860 -0.959 1.00 0.00 C ATOM 108 SG CYS A 9 -5.169 -0.219 -0.596 1.00 0.00 S ATOM 0 H CYS A 9 -4.305 -0.950 -3.592 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.723 -3.557 -2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.726 -2.540 -0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.374 -1.777 -0.963 1.00 0.00 H new ATOM 113 N THR A 10 -6.815 -2.355 -3.773 1.00 0.00 N ATOM 114 CA THR A 10 -8.226 -2.225 -4.108 1.00 0.00 C ATOM 115 C THR A 10 -9.018 -3.383 -3.503 1.00 0.00 C ATOM 116 O THR A 10 -10.207 -3.260 -3.220 1.00 0.00 O ATOM 117 CB THR A 10 -8.452 -2.160 -5.634 1.00 0.00 C ATOM 118 OG1 THR A 10 -9.833 -1.899 -5.918 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.021 -3.450 -6.319 1.00 0.00 C ATOM 0 H THR A 10 -6.198 -2.486 -4.574 1.00 0.00 H new ATOM 0 HA THR A 10 -8.581 -1.285 -3.685 1.00 0.00 H new ATOM 0 HB THR A 10 -7.839 -1.348 -6.025 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.965 -1.858 -6.888 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.195 -3.368 -7.392 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.961 -3.623 -6.135 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.599 -4.284 -5.921 1.00 0.00 H new ATOM 127 N LEU A 11 -8.332 -4.503 -3.301 1.00 0.00 N ATOM 128 CA LEU A 11 -8.935 -5.693 -2.715 1.00 0.00 C ATOM 129 C LEU A 11 -8.997 -5.572 -1.191 1.00 0.00 C ATOM 130 O LEU A 11 -9.573 -6.421 -0.516 1.00 0.00 O ATOM 131 CB LEU A 11 -8.154 -6.957 -3.109 1.00 0.00 C ATOM 132 CG LEU A 11 -6.752 -7.107 -2.495 1.00 0.00 C ATOM 133 CD1 LEU A 11 -6.265 -8.540 -2.638 1.00 0.00 C ATOM 134 CD2 LEU A 11 -5.760 -6.155 -3.149 1.00 0.00 C ATOM 0 H LEU A 11 -7.346 -4.611 -3.538 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.950 -5.778 -3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.746 -7.828 -2.827 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.057 -6.975 -4.194 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.821 -6.855 -1.437 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.271 -8.632 -2.199 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.953 -9.211 -2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.221 -8.806 -3.694 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.778 -6.284 -2.694 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.697 -6.371 -4.216 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.094 -5.127 -3.006 1.00 0.00 H new ATOM 146 N GLY A 12 -8.393 -4.512 -0.659 1.00 0.00 N ATOM 147 CA GLY A 12 -8.383 -4.301 0.775 1.00 0.00 C ATOM 148 C GLY A 12 -7.336 -5.146 1.469 1.00 0.00 C ATOM 149 O GLY A 12 -7.594 -5.745 2.512 1.00 0.00 O ATOM 0 H GLY A 12 -7.909 -3.795 -1.199 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.195 -3.248 0.984 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.366 -4.537 1.182 1.00 0.00 H new ATOM 153 N THR A 13 -6.150 -5.202 0.884 1.00 0.00 N ATOM 154 CA THR A 13 -5.051 -5.982 1.439 1.00 0.00 C ATOM 155 C THR A 13 -3.714 -5.405 0.982 1.00 0.00 C ATOM 156 O THR A 13 -3.637 -4.755 -0.059 1.00 0.00 O ATOM 157 CB THR A 13 -5.128 -7.464 1.007 1.00 0.00 C ATOM 158 OG1 THR A 13 -6.490 -7.909 0.986 1.00 0.00 O ATOM 159 CG2 THR A 13 -4.330 -8.353 1.951 1.00 0.00 C ATOM 0 H THR A 13 -5.921 -4.713 0.018 1.00 0.00 H new ATOM 0 HA THR A 13 -5.133 -5.930 2.525 1.00 0.00 H new ATOM 0 HB THR A 13 -4.702 -7.537 0.006 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.523 -8.849 0.709 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.402 -9.390 1.623 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.285 -8.043 1.946 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.731 -8.264 2.961 1.00 0.00 H new ATOM 167 N CYS A 14 -2.673 -5.669 1.757 1.00 0.00 N ATOM 168 CA CYS A 14 -1.328 -5.214 1.457 1.00 0.00 C ATOM 169 C CYS A 14 -0.348 -6.274 1.919 1.00 0.00 C ATOM 170 O CYS A 14 -0.435 -6.763 3.046 1.00 0.00 O ATOM 171 CB CYS A 14 -1.022 -3.879 2.146 1.00 0.00 C ATOM 172 SG CYS A 14 -1.903 -2.451 1.436 1.00 0.00 S ATOM 0 H CYS A 14 -2.741 -6.210 2.619 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.238 -5.055 0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.279 -3.961 3.202 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.051 -3.693 2.092 1.00 0.00 H new ATOM 177 N TYR A 15 0.552 -6.643 1.037 1.00 0.00 N ATOM 178 CA TYR A 15 1.542 -7.667 1.330 1.00 0.00 C ATOM 179 C TYR A 15 2.837 -7.045 1.834 1.00 0.00 C ATOM 180 O TYR A 15 3.624 -7.697 2.521 1.00 0.00 O ATOM 181 CB TYR A 15 1.825 -8.520 0.086 1.00 0.00 C ATOM 182 CG TYR A 15 0.631 -9.308 -0.417 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.501 -8.667 -0.911 1.00 0.00 C ATOM 184 CD2 TYR A 15 0.639 -10.696 -0.398 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.588 -9.388 -1.368 1.00 0.00 C ATOM 186 CE2 TYR A 15 -0.444 -11.424 -0.855 1.00 0.00 C ATOM 187 CZ TYR A 15 -1.554 -10.765 -1.338 1.00 0.00 C ATOM 188 OH TYR A 15 -2.633 -11.485 -1.794 1.00 0.00 O ATOM 0 H TYR A 15 0.623 -6.247 0.100 1.00 0.00 H new ATOM 0 HA TYR A 15 1.135 -8.307 2.113 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.178 -7.869 -0.714 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.634 -9.214 0.313 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.531 -7.588 -0.938 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.506 -11.216 -0.020 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.459 -8.875 -1.747 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.420 -12.504 -0.834 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.448 -12.443 -1.705 1.00 0.00 H new ATOM 198 N THR A 16 3.066 -5.790 1.474 1.00 0.00 N ATOM 199 CA THR A 16 4.274 -5.104 1.874 1.00 0.00 C ATOM 200 C THR A 16 4.299 -4.788 3.368 1.00 0.00 C ATOM 201 O THR A 16 3.262 -4.679 4.025 1.00 0.00 O ATOM 202 CB THR A 16 4.492 -3.832 1.068 1.00 0.00 C ATOM 203 OG1 THR A 16 3.230 -3.302 0.637 1.00 0.00 O ATOM 204 CG2 THR A 16 5.384 -4.100 -0.135 1.00 0.00 C ATOM 0 H THR A 16 2.429 -5.232 0.906 1.00 0.00 H new ATOM 0 HA THR A 16 5.093 -5.793 1.666 1.00 0.00 H new ATOM 0 HB THR A 16 4.988 -3.101 1.706 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.139 -2.378 0.951 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.526 -3.176 -0.696 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.351 -4.470 0.205 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.915 -4.846 -0.777 1.00 0.00 H new ATOM 212 N GLN A 17 5.507 -4.665 3.894 1.00 0.00 N ATOM 213 CA GLN A 17 5.717 -4.396 5.313 1.00 0.00 C ATOM 214 C GLN A 17 5.442 -2.939 5.672 1.00 0.00 C ATOM 215 O GLN A 17 5.937 -2.020 5.013 1.00 0.00 O ATOM 216 CB GLN A 17 7.150 -4.757 5.713 1.00 0.00 C ATOM 217 CG GLN A 17 7.547 -6.187 5.368 1.00 0.00 C ATOM 218 CD GLN A 17 6.842 -7.238 6.214 1.00 0.00 C ATOM 219 OE1 GLN A 17 6.938 -8.429 5.938 1.00 0.00 O ATOM 220 NE2 GLN A 17 6.153 -6.812 7.264 1.00 0.00 N ATOM 0 H GLN A 17 6.369 -4.748 3.354 1.00 0.00 H new ATOM 0 HA GLN A 17 5.009 -5.015 5.864 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.838 -4.071 5.220 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.265 -4.607 6.786 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.327 -6.372 4.317 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.624 -6.296 5.492 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.094 -5.814 7.464 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.682 -7.483 7.871 1.00 0.00 H new ATOM 229 N GLY A 18 4.664 -2.755 6.740 1.00 0.00 N ATOM 230 CA GLY A 18 4.322 -1.427 7.234 1.00 0.00 C ATOM 231 C GLY A 18 3.517 -0.607 6.248 1.00 0.00 C ATOM 232 O GLY A 18 3.423 0.612 6.374 1.00 0.00 O ATOM 0 H GLY A 18 4.258 -3.518 7.281 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.756 -1.527 8.160 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.239 -0.891 7.478 1.00 0.00 H new ATOM 236 N CYS A 19 2.938 -1.276 5.269 1.00 0.00 N ATOM 237 CA CYS A 19 2.145 -0.612 4.254 1.00 0.00 C ATOM 238 C CYS A 19 0.673 -0.595 4.639 1.00 0.00 C ATOM 239 O CYS A 19 0.131 -1.592 5.116 1.00 0.00 O ATOM 240 CB CYS A 19 2.388 -1.296 2.911 1.00 0.00 C ATOM 241 SG CYS A 19 4.062 -0.967 2.264 1.00 0.00 S ATOM 0 H CYS A 19 3.004 -2.288 5.156 1.00 0.00 H new ATOM 0 HA CYS A 19 2.449 0.431 4.168 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.248 -2.371 3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.647 -0.951 2.190 1.00 0.00 H new ATOM 246 N THR A 20 0.037 0.551 4.445 1.00 0.00 N ATOM 247 CA THR A 20 -1.362 0.716 4.783 1.00 0.00 C ATOM 248 C THR A 20 -2.183 0.896 3.523 1.00 0.00 C ATOM 249 O THR A 20 -1.729 1.530 2.569 1.00 0.00 O ATOM 250 CB THR A 20 -1.584 1.922 5.724 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.993 3.107 5.167 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.988 1.655 7.099 1.00 0.00 C ATOM 0 H THR A 20 0.475 1.384 4.052 1.00 0.00 H new ATOM 0 HA THR A 20 -1.683 -0.185 5.306 1.00 0.00 H new ATOM 0 HB THR A 20 -2.659 2.070 5.830 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.035 2.958 5.023 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.157 2.518 7.743 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.463 0.777 7.537 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.083 1.478 7.003 1.00 0.00 H new ATOM 260 N CYS A 21 -3.375 0.330 3.508 1.00 0.00 N ATOM 261 CA CYS A 21 -4.228 0.434 2.345 1.00 0.00 C ATOM 262 C CYS A 21 -4.749 1.854 2.172 1.00 0.00 C ATOM 263 O CYS A 21 -5.417 2.407 3.044 1.00 0.00 O ATOM 264 CB CYS A 21 -5.397 -0.546 2.432 1.00 0.00 C ATOM 265 SG CYS A 21 -6.452 -0.572 0.944 1.00 0.00 S ATOM 0 H CYS A 21 -3.770 -0.202 4.283 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.625 0.178 1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.006 -1.548 2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.010 -0.289 3.296 1.00 0.00 H new ATOM 270 N SER A 22 -4.448 2.413 1.022 1.00 0.00 N ATOM 271 CA SER A 22 -4.876 3.740 0.647 1.00 0.00 C ATOM 272 C SER A 22 -5.365 3.645 -0.783 1.00 0.00 C ATOM 273 O SER A 22 -4.652 4.013 -1.717 1.00 0.00 O ATOM 274 CB SER A 22 -3.727 4.741 0.776 1.00 0.00 C ATOM 275 OG SER A 22 -3.259 4.799 2.115 1.00 0.00 O ATOM 0 H SER A 22 -3.888 1.948 0.308 1.00 0.00 H new ATOM 0 HA SER A 22 -5.669 4.098 1.304 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.911 4.453 0.113 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.062 5.729 0.460 1.00 0.00 H new ATOM 0 HG SER A 22 -2.546 4.139 2.241 1.00 0.00 H new ATOM 281 N TRP A 23 -6.560 3.061 -0.918 1.00 0.00 N ATOM 282 CA TRP A 23 -7.200 2.796 -2.205 1.00 0.00 C ATOM 283 C TRP A 23 -6.802 3.790 -3.287 1.00 0.00 C ATOM 284 O TRP A 23 -6.936 5.004 -3.127 1.00 0.00 O ATOM 285 CB TRP A 23 -8.723 2.787 -2.054 1.00 0.00 C ATOM 286 CG TRP A 23 -9.428 2.229 -3.255 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.427 0.930 -3.673 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.216 2.956 -4.205 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.174 0.803 -4.819 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.670 2.032 -5.164 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.587 4.297 -4.333 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.475 2.406 -6.237 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.384 4.668 -5.399 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.822 3.726 -6.338 1.00 0.00 C ATOM 0 H TRP A 23 -7.117 2.755 -0.120 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.849 1.814 -2.523 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.992 2.200 -1.176 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.071 3.804 -1.876 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.914 0.120 -3.176 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.333 -0.065 -5.330 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.257 5.030 -3.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.813 1.681 -6.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.674 5.702 -5.510 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.446 4.048 -7.159 1.00 0.00 H new ATOM 305 N PRO A 24 -6.289 3.263 -4.404 1.00 0.00 N ATOM 306 CA PRO A 24 -6.125 1.835 -4.612 1.00 0.00 C ATOM 307 C PRO A 24 -4.681 1.336 -4.449 1.00 0.00 C ATOM 308 O PRO A 24 -4.280 0.394 -5.132 1.00 0.00 O ATOM 309 CB PRO A 24 -6.553 1.717 -6.075 1.00 0.00 C ATOM 310 CG PRO A 24 -6.187 3.039 -6.705 1.00 0.00 C ATOM 311 CD PRO A 24 -5.847 3.998 -5.582 1.00 0.00 C ATOM 0 HA PRO A 24 -6.684 1.241 -3.889 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.042 0.891 -6.569 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.623 1.525 -6.158 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.338 2.921 -7.379 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.016 3.423 -7.300 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.781 4.221 -5.546 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.368 4.949 -5.687 1.00 0.00 H new ATOM 319 N ILE A 25 -3.891 1.953 -3.571 1.00 0.00 N ATOM 320 CA ILE A 25 -2.493 1.534 -3.399 1.00 0.00 C ATOM 321 C ILE A 25 -2.084 1.393 -1.935 1.00 0.00 C ATOM 322 O ILE A 25 -2.703 1.964 -1.041 1.00 0.00 O ATOM 323 CB ILE A 25 -1.516 2.540 -4.052 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.474 3.839 -3.231 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.908 2.818 -5.500 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.697 4.958 -3.888 1.00 0.00 C ATOM 0 H ILE A 25 -4.183 2.729 -2.977 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.433 0.560 -3.884 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.517 2.103 -4.060 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.495 4.176 -3.051 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.032 3.627 -2.257 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.206 3.528 -5.937 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.885 1.888 -6.068 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.914 3.237 -5.531 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.715 5.839 -3.246 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.335 4.642 -4.043 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.150 5.200 -4.849 1.00 0.00 H new ATOM 338 N CYS A 26 -1.007 0.654 -1.710 1.00 0.00 N ATOM 339 CA CYS A 26 -0.468 0.468 -0.373 1.00 0.00 C ATOM 340 C CYS A 26 0.574 1.553 -0.100 1.00 0.00 C ATOM 341 O CYS A 26 1.392 1.874 -0.966 1.00 0.00 O ATOM 342 CB CYS A 26 0.134 -0.928 -0.226 1.00 0.00 C ATOM 343 SG CYS A 26 -1.087 -2.267 -0.416 1.00 0.00 S ATOM 0 H CYS A 26 -0.487 0.171 -2.443 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.270 0.555 0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.921 -1.056 -0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.604 -1.011 0.754 1.00 0.00 H new ATOM 348 N LYS A 27 0.503 2.150 1.079 1.00 0.00 N ATOM 349 CA LYS A 27 1.397 3.241 1.451 1.00 0.00 C ATOM 350 C LYS A 27 2.012 3.024 2.833 1.00 0.00 C ATOM 351 O LYS A 27 1.294 2.888 3.822 1.00 0.00 O ATOM 352 CB LYS A 27 0.570 4.529 1.433 1.00 0.00 C ATOM 353 CG LYS A 27 1.245 5.742 2.040 1.00 0.00 C ATOM 354 CD LYS A 27 0.226 6.842 2.292 1.00 0.00 C ATOM 355 CE LYS A 27 -0.797 6.407 3.329 1.00 0.00 C ATOM 356 NZ LYS A 27 -2.113 7.074 3.135 1.00 0.00 N ATOM 0 H LYS A 27 -0.170 1.896 1.802 1.00 0.00 H new ATOM 0 HA LYS A 27 2.227 3.295 0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.308 4.759 0.400 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.364 4.349 1.966 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.731 5.466 2.976 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.025 6.106 1.371 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.735 7.743 2.633 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.280 7.095 1.360 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.928 5.326 3.276 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.420 6.634 4.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.409 7.524 4.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.029 7.797 2.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.822 6.368 2.852 1.00 0.00 H new ATOM 370 N ARG A 28 3.339 3.014 2.904 1.00 0.00 N ATOM 371 CA ARG A 28 4.026 2.836 4.178 1.00 0.00 C ATOM 372 C ARG A 28 4.658 4.140 4.630 1.00 0.00 C ATOM 373 O ARG A 28 5.278 4.843 3.835 1.00 0.00 O ATOM 374 CB ARG A 28 5.101 1.746 4.105 1.00 0.00 C ATOM 375 CG ARG A 28 6.328 2.114 3.285 1.00 0.00 C ATOM 376 CD ARG A 28 7.476 1.154 3.557 1.00 0.00 C ATOM 377 NE ARG A 28 7.245 -0.165 2.969 1.00 0.00 N ATOM 378 CZ ARG A 28 7.466 -0.455 1.686 1.00 0.00 C ATOM 379 NH1 ARG A 28 8.004 0.453 0.882 1.00 0.00 N ATOM 380 NH2 ARG A 28 7.166 -1.659 1.214 1.00 0.00 N ATOM 0 H ARG A 28 3.957 3.126 2.100 1.00 0.00 H new ATOM 0 HA ARG A 28 3.275 2.522 4.903 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.419 1.500 5.118 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.656 0.845 3.683 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.079 2.097 2.224 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.637 3.132 3.523 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.399 1.572 3.156 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.614 1.051 4.633 1.00 0.00 H new ATOM 0 HE ARG A 28 6.894 -0.906 3.575 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.249 1.374 1.245 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.172 0.230 -0.099 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.766 -2.364 1.833 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.336 -1.879 0.233 1.00 0.00 H new ATOM 394 N ASN A 29 4.494 4.445 5.909 1.00 0.00 N ATOM 395 CA ASN A 29 5.045 5.666 6.514 1.00 0.00 C ATOM 396 C ASN A 29 4.691 6.903 5.682 1.00 0.00 C ATOM 397 O ASN A 29 5.506 7.803 5.493 1.00 0.00 O ATOM 398 CB ASN A 29 6.567 5.545 6.672 1.00 0.00 C ATOM 399 CG ASN A 29 7.142 6.582 7.621 1.00 0.00 C ATOM 400 OD1 ASN A 29 6.803 6.615 8.801 1.00 0.00 O ATOM 401 ND2 ASN A 29 8.016 7.437 7.112 1.00 0.00 N ATOM 0 H ASN A 29 3.976 3.858 6.563 1.00 0.00 H new ATOM 0 HA ASN A 29 4.598 5.784 7.501 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.812 4.548 7.038 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.039 5.651 5.695 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.432 8.155 7.705 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.273 7.378 6.127 1.00 0.00 H new