USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 1 GLY N :NH3+ -103:sc= -0.565 (180deg=-3.46!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -94:sc= 1.05 USER MOD Single : A 16 SER OG : rot 105:sc= 0.333 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 167:sc= -0.0177 (180deg=-0.18) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.614 7.169 0.842 1.00 0.00 N ATOM 2 CA GLY A 1 5.732 8.254 0.464 1.00 0.00 C ATOM 3 C GLY A 1 5.359 8.183 -1.006 1.00 0.00 C ATOM 4 O GLY A 1 4.985 9.185 -1.610 1.00 0.00 O ATOM 0 H1 GLY A 1 6.073 6.446 1.358 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.031 6.747 -0.012 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.372 7.535 1.452 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.828 8.218 1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.217 9.208 0.671 1.00 0.00 H new ATOM 8 N ILE A 2 5.459 6.986 -1.582 1.00 0.00 N ATOM 9 CA ILE A 2 5.129 6.773 -2.987 1.00 0.00 C ATOM 10 C ILE A 2 4.112 5.640 -3.109 1.00 0.00 C ATOM 11 O ILE A 2 4.317 4.567 -2.550 1.00 0.00 O ATOM 12 CB ILE A 2 6.391 6.419 -3.811 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.447 7.520 -3.674 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.037 6.202 -5.278 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.761 7.198 -4.355 1.00 0.00 C ATOM 0 H ILE A 2 5.768 6.146 -1.093 1.00 0.00 H new ATOM 0 HA ILE A 2 4.708 7.698 -3.381 1.00 0.00 H new ATOM 0 HB ILE A 2 6.804 5.490 -3.418 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.050 8.445 -4.092 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.633 7.702 -2.615 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.939 5.954 -5.837 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.322 5.384 -5.363 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.596 7.112 -5.685 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.456 8.025 -4.213 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.183 6.291 -3.922 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.591 7.046 -5.421 1.00 0.00 H new ATOM 27 N PRO A 3 2.998 5.863 -3.821 1.00 0.00 N ATOM 28 CA PRO A 3 1.952 4.846 -3.987 1.00 0.00 C ATOM 29 C PRO A 3 2.462 3.577 -4.668 1.00 0.00 C ATOM 30 O PRO A 3 3.138 3.640 -5.692 1.00 0.00 O ATOM 31 CB PRO A 3 0.905 5.537 -4.870 1.00 0.00 C ATOM 32 CG PRO A 3 1.182 6.995 -4.744 1.00 0.00 C ATOM 33 CD PRO A 3 2.661 7.121 -4.508 1.00 0.00 C ATOM 0 HA PRO A 3 1.566 4.514 -3.023 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.987 5.210 -5.906 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.106 5.299 -4.540 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.885 7.527 -5.648 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.618 7.429 -3.919 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.211 7.229 -5.443 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.899 7.991 -3.896 1.00 0.00 H new ATOM 41 N CYS A 4 2.137 2.428 -4.088 1.00 0.00 N ATOM 42 CA CYS A 4 2.568 1.145 -4.637 1.00 0.00 C ATOM 43 C CYS A 4 1.481 0.513 -5.506 1.00 0.00 C ATOM 44 O CYS A 4 1.531 -0.680 -5.793 1.00 0.00 O ATOM 45 CB CYS A 4 2.948 0.189 -3.504 1.00 0.00 C ATOM 46 SG CYS A 4 4.294 0.807 -2.443 1.00 0.00 S ATOM 0 H CYS A 4 1.577 2.357 -3.238 1.00 0.00 H new ATOM 0 HA CYS A 4 3.439 1.329 -5.266 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.068 0.002 -2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.246 -0.768 -3.933 1.00 0.00 H new ATOM 51 N GLY A 5 0.512 1.323 -5.927 1.00 0.00 N ATOM 52 CA GLY A 5 -0.569 0.830 -6.768 1.00 0.00 C ATOM 53 C GLY A 5 -1.381 -0.268 -6.103 1.00 0.00 C ATOM 54 O GLY A 5 -1.802 -1.220 -6.753 1.00 0.00 O ATOM 0 H GLY A 5 0.456 2.316 -5.700 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.229 1.658 -7.025 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.153 0.452 -7.702 1.00 0.00 H new ATOM 58 N GLU A 6 -1.594 -0.125 -4.806 1.00 0.00 N ATOM 59 CA GLU A 6 -2.347 -1.097 -4.031 1.00 0.00 C ATOM 60 C GLU A 6 -3.058 -0.367 -2.895 1.00 0.00 C ATOM 61 O GLU A 6 -2.607 0.699 -2.472 1.00 0.00 O ATOM 62 CB GLU A 6 -1.387 -2.169 -3.490 1.00 0.00 C ATOM 63 CG GLU A 6 -2.058 -3.311 -2.745 1.00 0.00 C ATOM 64 CD GLU A 6 -1.052 -4.322 -2.226 1.00 0.00 C ATOM 65 OE1 GLU A 6 -0.070 -3.906 -1.578 1.00 0.00 O ATOM 66 OE2 GLU A 6 -1.243 -5.531 -2.446 1.00 0.00 O ATOM 0 H GLU A 6 -1.251 0.666 -4.261 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.093 -1.593 -4.652 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.820 -2.582 -4.324 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.670 -1.691 -2.823 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.633 -2.911 -1.910 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.764 -3.810 -3.408 1.00 0.00 H new ATOM 73 N SER A 7 -4.171 -0.902 -2.415 1.00 0.00 N ATOM 74 CA SER A 7 -4.908 -0.250 -1.341 1.00 0.00 C ATOM 75 C SER A 7 -5.413 -1.265 -0.327 1.00 0.00 C ATOM 76 O SER A 7 -5.904 -2.341 -0.684 1.00 0.00 O ATOM 77 CB SER A 7 -6.089 0.539 -1.894 1.00 0.00 C ATOM 78 OG SER A 7 -5.744 1.196 -3.101 1.00 0.00 O ATOM 0 H SER A 7 -4.580 -1.775 -2.747 1.00 0.00 H new ATOM 0 HA SER A 7 -4.220 0.434 -0.845 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.929 -0.133 -2.070 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.417 1.273 -1.158 1.00 0.00 H new ATOM 0 HG SER A 7 -6.519 1.694 -3.436 1.00 0.00 H new ATOM 84 N CYS A 8 -5.309 -0.890 0.938 1.00 0.00 N ATOM 85 CA CYS A 8 -5.747 -1.729 2.049 1.00 0.00 C ATOM 86 C CYS A 8 -7.263 -1.806 2.095 1.00 0.00 C ATOM 87 O CYS A 8 -7.844 -2.607 2.823 1.00 0.00 O ATOM 88 CB CYS A 8 -5.201 -1.174 3.366 1.00 0.00 C ATOM 89 SG CYS A 8 -3.714 -0.139 3.158 1.00 0.00 S ATOM 0 H CYS A 8 -4.918 0.007 1.227 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.359 -2.737 1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.978 -0.585 3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.966 -2.005 4.031 1.00 0.00 H new ATOM 94 N VAL A 9 -7.890 -0.963 1.294 1.00 0.00 N ATOM 95 CA VAL A 9 -9.340 -0.918 1.198 1.00 0.00 C ATOM 96 C VAL A 9 -9.838 -2.156 0.466 1.00 0.00 C ATOM 97 O VAL A 9 -10.874 -2.722 0.806 1.00 0.00 O ATOM 98 CB VAL A 9 -9.820 0.340 0.442 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.336 0.460 0.493 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.165 1.591 1.002 1.00 0.00 C ATOM 0 H VAL A 9 -7.411 -0.292 0.693 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.742 -0.885 2.211 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.522 0.237 -0.602 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.649 1.354 -0.047 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.786 -0.419 0.031 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.661 0.531 1.531 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.519 2.464 0.453 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.423 1.696 2.056 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.083 1.512 0.899 1.00 0.00 H new ATOM 110 N TRP A 10 -9.081 -2.557 -0.547 1.00 0.00 N ATOM 111 CA TRP A 10 -9.419 -3.719 -1.352 1.00 0.00 C ATOM 112 C TRP A 10 -8.803 -4.985 -0.769 1.00 0.00 C ATOM 113 O TRP A 10 -9.450 -6.030 -0.710 1.00 0.00 O ATOM 114 CB TRP A 10 -8.936 -3.533 -2.795 1.00 0.00 C ATOM 115 CG TRP A 10 -9.601 -2.404 -3.531 1.00 0.00 C ATOM 116 CD1 TRP A 10 -9.723 -1.106 -3.122 1.00 0.00 C ATOM 117 CD2 TRP A 10 -10.233 -2.477 -4.814 1.00 0.00 C ATOM 118 NE1 TRP A 10 -10.392 -0.371 -4.069 1.00 0.00 N ATOM 119 CE2 TRP A 10 -10.717 -1.190 -5.117 1.00 0.00 C ATOM 120 CE3 TRP A 10 -10.440 -3.507 -5.738 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -11.390 -0.906 -6.302 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -11.110 -3.224 -6.913 1.00 0.00 C ATOM 123 CH2 TRP A 10 -11.577 -1.933 -7.187 1.00 0.00 C ATOM 0 H TRP A 10 -8.221 -2.088 -0.831 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.504 -3.822 -1.346 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.860 -3.361 -2.786 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.106 -4.459 -3.344 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.347 -0.715 -2.188 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.611 0.623 -4.003 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.082 -4.506 -5.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.752 0.089 -6.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -11.276 -4.012 -7.632 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -12.095 -1.744 -8.115 1.00 0.00 H new ATOM 134 N ILE A 11 -7.540 -4.895 -0.363 1.00 0.00 N ATOM 135 CA ILE A 11 -6.832 -6.045 0.185 1.00 0.00 C ATOM 136 C ILE A 11 -5.540 -5.595 0.869 1.00 0.00 C ATOM 137 O ILE A 11 -4.884 -4.672 0.390 1.00 0.00 O ATOM 138 CB ILE A 11 -6.512 -7.070 -0.943 1.00 0.00 C ATOM 139 CG1 ILE A 11 -5.762 -8.291 -0.396 1.00 0.00 C ATOM 140 CG2 ILE A 11 -5.711 -6.409 -2.060 1.00 0.00 C ATOM 141 CD1 ILE A 11 -5.488 -9.359 -1.436 1.00 0.00 C ATOM 0 H ILE A 11 -6.987 -4.039 -0.403 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.471 -6.527 0.925 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.461 -7.417 -1.352 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.815 -7.962 0.031 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.343 -8.729 0.416 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.498 -7.142 -2.838 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.288 -5.587 -2.484 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.774 -6.025 -1.657 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.955 -10.189 -0.973 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.432 -9.718 -1.847 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.880 -8.939 -2.237 1.00 0.00 H new ATOM 153 N PRO A 12 -5.168 -6.220 2.012 1.00 0.00 N ATOM 154 CA PRO A 12 -3.953 -5.865 2.745 1.00 0.00 C ATOM 155 C PRO A 12 -2.751 -5.744 1.818 1.00 0.00 C ATOM 156 O PRO A 12 -2.595 -6.528 0.885 1.00 0.00 O ATOM 157 CB PRO A 12 -3.747 -7.018 3.732 1.00 0.00 C ATOM 158 CG PRO A 12 -4.824 -8.017 3.442 1.00 0.00 C ATOM 159 CD PRO A 12 -5.902 -7.294 2.685 1.00 0.00 C ATOM 0 HA PRO A 12 -4.051 -4.897 3.237 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.760 -7.464 3.609 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.811 -6.665 4.761 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.432 -8.848 2.855 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.218 -8.438 4.367 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.403 -7.949 1.972 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.670 -6.902 3.352 1.00 0.00 H new ATOM 167 N CYS A 13 -1.941 -4.732 2.070 1.00 0.00 N ATOM 168 CA CYS A 13 -0.772 -4.445 1.245 1.00 0.00 C ATOM 169 C CYS A 13 0.198 -5.609 1.133 1.00 0.00 C ATOM 170 O CYS A 13 1.072 -5.791 1.984 1.00 0.00 O ATOM 171 CB CYS A 13 -0.020 -3.239 1.792 1.00 0.00 C ATOM 172 SG CYS A 13 -1.040 -1.746 1.971 1.00 0.00 S ATOM 0 H CYS A 13 -2.070 -4.086 2.848 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.161 -4.244 0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.401 -3.497 2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.818 -3.016 1.131 1.00 0.00 H new ATOM 177 N ILE A 14 0.098 -6.343 0.041 1.00 0.00 N ATOM 178 CA ILE A 14 1.016 -7.433 -0.222 1.00 0.00 C ATOM 179 C ILE A 14 2.374 -6.806 -0.506 1.00 0.00 C ATOM 180 O ILE A 14 3.435 -7.362 -0.193 1.00 0.00 O ATOM 181 CB ILE A 14 0.564 -8.290 -1.427 1.00 0.00 C ATOM 182 CG1 ILE A 14 -0.856 -8.823 -1.203 1.00 0.00 C ATOM 183 CG2 ILE A 14 1.535 -9.442 -1.666 1.00 0.00 C ATOM 184 CD1 ILE A 14 -1.002 -9.695 0.028 1.00 0.00 C ATOM 0 H ILE A 14 -0.611 -6.203 -0.679 1.00 0.00 H new ATOM 0 HA ILE A 14 1.053 -8.102 0.638 1.00 0.00 H new ATOM 0 HB ILE A 14 0.561 -7.657 -2.314 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.541 -7.979 -1.121 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.160 -9.396 -2.079 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.197 -10.032 -2.518 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.529 -9.044 -1.871 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.574 -10.075 -0.780 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.035 -10.031 0.115 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.345 -10.560 -0.059 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.731 -9.121 0.914 1.00 0.00 H new ATOM 196 N SER A 15 2.304 -5.603 -1.072 1.00 0.00 N ATOM 197 CA SER A 15 3.473 -4.814 -1.403 1.00 0.00 C ATOM 198 C SER A 15 4.315 -4.500 -0.166 1.00 0.00 C ATOM 199 O SER A 15 5.457 -4.053 -0.282 1.00 0.00 O ATOM 200 CB SER A 15 3.045 -3.524 -2.095 1.00 0.00 C ATOM 201 OG SER A 15 2.162 -2.772 -1.281 1.00 0.00 O ATOM 0 H SER A 15 1.422 -5.150 -1.313 1.00 0.00 H new ATOM 0 HA SER A 15 4.095 -5.401 -2.079 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.925 -2.925 -2.330 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.558 -3.760 -3.041 1.00 0.00 H new ATOM 0 HG SER A 15 1.236 -2.988 -1.517 1.00 0.00 H new ATOM 207 N SER A 16 3.764 -4.745 1.022 1.00 0.00 N ATOM 208 CA SER A 16 4.511 -4.503 2.251 1.00 0.00 C ATOM 209 C SER A 16 5.803 -5.313 2.226 1.00 0.00 C ATOM 210 O SER A 16 6.843 -4.874 2.724 1.00 0.00 O ATOM 211 CB SER A 16 3.682 -4.874 3.484 1.00 0.00 C ATOM 212 OG SER A 16 2.448 -4.182 3.499 1.00 0.00 O ATOM 0 H SER A 16 2.819 -5.105 1.157 1.00 0.00 H new ATOM 0 HA SER A 16 4.745 -3.440 2.312 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.499 -5.949 3.493 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.245 -4.639 4.388 1.00 0.00 H new ATOM 0 HG SER A 16 1.727 -4.794 3.243 1.00 0.00 H new ATOM 218 N ALA A 17 5.726 -6.495 1.613 1.00 0.00 N ATOM 219 CA ALA A 17 6.877 -7.381 1.491 1.00 0.00 C ATOM 220 C ALA A 17 8.025 -6.715 0.741 1.00 0.00 C ATOM 221 O ALA A 17 9.188 -7.038 0.961 1.00 0.00 O ATOM 222 CB ALA A 17 6.474 -8.676 0.803 1.00 0.00 C ATOM 0 H ALA A 17 4.872 -6.860 1.192 1.00 0.00 H new ATOM 0 HA ALA A 17 7.230 -7.607 2.497 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.343 -9.329 0.718 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.702 -9.174 1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.088 -8.455 -0.192 1.00 0.00 H new ATOM 228 N ILE A 18 7.694 -5.787 -0.144 1.00 0.00 N ATOM 229 CA ILE A 18 8.713 -5.090 -0.915 1.00 0.00 C ATOM 230 C ILE A 18 8.946 -3.660 -0.415 1.00 0.00 C ATOM 231 O ILE A 18 9.395 -2.798 -1.174 1.00 0.00 O ATOM 232 CB ILE A 18 8.405 -5.086 -2.433 1.00 0.00 C ATOM 233 CG1 ILE A 18 6.982 -4.593 -2.713 1.00 0.00 C ATOM 234 CG2 ILE A 18 8.614 -6.480 -3.012 1.00 0.00 C ATOM 235 CD1 ILE A 18 6.615 -4.584 -4.182 1.00 0.00 C ATOM 0 H ILE A 18 6.736 -5.501 -0.345 1.00 0.00 H new ATOM 0 HA ILE A 18 9.634 -5.653 -0.762 1.00 0.00 H new ATOM 0 HB ILE A 18 9.094 -4.394 -2.918 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.276 -5.226 -2.176 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.872 -3.584 -2.315 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.395 -6.467 -4.080 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.648 -6.787 -2.857 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.948 -7.185 -2.514 1.00 0.00 H new ATOM 0 HD11 ILE A 18 5.593 -4.223 -4.300 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.296 -3.928 -4.723 1.00 0.00 H new ATOM 0 HD13 ILE A 18 6.691 -5.595 -4.582 1.00 0.00 H new ATOM 247 N GLY A 19 8.692 -3.425 0.872 1.00 0.00 N ATOM 248 CA GLY A 19 8.945 -2.112 1.448 1.00 0.00 C ATOM 249 C GLY A 19 7.753 -1.172 1.485 1.00 0.00 C ATOM 250 O GLY A 19 7.883 -0.034 1.939 1.00 0.00 O ATOM 0 H GLY A 19 8.318 -4.115 1.523 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.311 -2.246 2.466 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.744 -1.634 0.882 1.00 0.00 H new ATOM 254 N CYS A 20 6.593 -1.616 1.032 1.00 0.00 N ATOM 255 CA CYS A 20 5.417 -0.756 1.063 1.00 0.00 C ATOM 256 C CYS A 20 4.713 -0.866 2.412 1.00 0.00 C ATOM 257 O CYS A 20 4.958 -1.798 3.173 1.00 0.00 O ATOM 258 CB CYS A 20 4.463 -1.093 -0.079 1.00 0.00 C ATOM 259 SG CYS A 20 5.191 -0.872 -1.740 1.00 0.00 S ATOM 0 H CYS A 20 6.438 -2.547 0.645 1.00 0.00 H new ATOM 0 HA CYS A 20 5.744 0.275 0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.134 -2.127 0.028 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.576 -0.466 0.005 1.00 0.00 H new ATOM 264 N SER A 21 3.859 0.096 2.718 1.00 0.00 N ATOM 265 CA SER A 21 3.147 0.106 3.983 1.00 0.00 C ATOM 266 C SER A 21 1.792 0.787 3.814 1.00 0.00 C ATOM 267 O SER A 21 1.641 1.686 2.985 1.00 0.00 O ATOM 268 CB SER A 21 3.988 0.824 5.044 1.00 0.00 C ATOM 269 OG SER A 21 3.386 0.745 6.326 1.00 0.00 O ATOM 0 H SER A 21 3.642 0.882 2.105 1.00 0.00 H new ATOM 0 HA SER A 21 2.976 -0.920 4.310 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.984 0.382 5.081 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.114 1.870 4.764 1.00 0.00 H new ATOM 0 HG SER A 21 3.948 1.211 6.980 1.00 0.00 H new ATOM 275 N CYS A 22 0.808 0.346 4.585 1.00 0.00 N ATOM 276 CA CYS A 22 -0.530 0.911 4.507 1.00 0.00 C ATOM 277 C CYS A 22 -0.553 2.326 5.078 1.00 0.00 C ATOM 278 O CYS A 22 -0.338 2.534 6.275 1.00 0.00 O ATOM 279 CB CYS A 22 -1.533 0.023 5.256 1.00 0.00 C ATOM 280 SG CYS A 22 -3.277 0.514 5.030 1.00 0.00 S ATOM 0 H CYS A 22 0.912 -0.401 5.271 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.818 0.957 3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.410 -1.007 4.921 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.296 0.043 6.320 1.00 0.00 H new ATOM 285 N LYS A 23 -0.816 3.297 4.218 1.00 0.00 N ATOM 286 CA LYS A 23 -0.879 4.692 4.618 1.00 0.00 C ATOM 287 C LYS A 23 -2.215 5.274 4.180 1.00 0.00 C ATOM 288 O LYS A 23 -2.496 5.356 2.988 1.00 0.00 O ATOM 289 CB LYS A 23 0.267 5.493 3.982 1.00 0.00 C ATOM 290 CG LYS A 23 1.645 4.862 4.146 1.00 0.00 C ATOM 291 CD LYS A 23 2.034 4.695 5.608 1.00 0.00 C ATOM 292 CE LYS A 23 2.173 6.035 6.312 1.00 0.00 C ATOM 293 NZ LYS A 23 2.527 5.866 7.748 1.00 0.00 N ATOM 0 H LYS A 23 -0.991 3.140 3.226 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.781 4.755 5.702 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.061 5.616 2.919 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.283 6.491 4.421 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.657 3.889 3.656 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.388 5.481 3.643 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.282 4.093 6.118 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.976 4.151 5.674 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.940 6.630 5.815 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.238 6.588 6.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.614 6.800 8.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.783 5.320 8.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.432 5.360 7.825 1.00 0.00 H new ATOM 307 N SER A 24 -3.036 5.662 5.149 1.00 0.00 N ATOM 308 CA SER A 24 -4.353 6.229 4.867 1.00 0.00 C ATOM 309 C SER A 24 -5.206 5.242 4.063 1.00 0.00 C ATOM 310 O SER A 24 -5.947 5.630 3.160 1.00 0.00 O ATOM 311 CB SER A 24 -4.208 7.557 4.120 1.00 0.00 C ATOM 312 OG SER A 24 -3.352 8.443 4.828 1.00 0.00 O ATOM 0 H SER A 24 -2.813 5.594 6.142 1.00 0.00 H new ATOM 0 HA SER A 24 -4.860 6.419 5.813 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.807 7.377 3.123 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.188 8.016 3.992 1.00 0.00 H new ATOM 0 HG SER A 24 -3.271 9.285 4.333 1.00 0.00 H new ATOM 318 N LYS A 25 -5.078 3.957 4.414 1.00 0.00 N ATOM 319 CA LYS A 25 -5.808 2.861 3.766 1.00 0.00 C ATOM 320 C LYS A 25 -5.301 2.587 2.344 1.00 0.00 C ATOM 321 O LYS A 25 -5.873 1.762 1.625 1.00 0.00 O ATOM 322 CB LYS A 25 -7.320 3.129 3.752 1.00 0.00 C ATOM 323 CG LYS A 25 -7.941 3.187 5.141 1.00 0.00 C ATOM 324 CD LYS A 25 -9.434 3.482 5.081 1.00 0.00 C ATOM 325 CE LYS A 25 -10.210 2.356 4.412 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.116 1.078 5.173 1.00 0.00 N ATOM 0 H LYS A 25 -4.459 3.646 5.163 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.619 1.967 4.361 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.509 4.072 3.239 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.814 2.348 3.175 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.778 2.238 5.652 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.442 3.956 5.731 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.815 3.635 6.091 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.599 4.411 4.535 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.257 2.645 4.318 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.829 2.204 3.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.824 0.407 4.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.165 0.674 5.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.293 1.261 6.181 1.00 0.00 H new ATOM 340 N VAL A 26 -4.216 3.243 1.957 1.00 0.00 N ATOM 341 CA VAL A 26 -3.626 3.036 0.642 1.00 0.00 C ATOM 342 C VAL A 26 -2.165 2.625 0.812 1.00 0.00 C ATOM 343 O VAL A 26 -1.464 3.148 1.669 1.00 0.00 O ATOM 344 CB VAL A 26 -3.717 4.297 -0.246 1.00 0.00 C ATOM 345 CG1 VAL A 26 -3.389 3.955 -1.693 1.00 0.00 C ATOM 346 CG2 VAL A 26 -5.094 4.938 -0.147 1.00 0.00 C ATOM 0 H VAL A 26 -3.726 3.924 2.536 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.189 2.249 0.140 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.984 5.018 0.115 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.458 4.855 -2.304 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.377 3.553 -1.752 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.096 3.212 -2.061 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.130 5.823 -0.782 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.851 4.226 -0.474 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.288 5.225 0.886 1.00 0.00 H new ATOM 356 N CYS A 27 -1.719 1.663 0.030 1.00 0.00 N ATOM 357 CA CYS A 27 -0.354 1.165 0.138 1.00 0.00 C ATOM 358 C CYS A 27 0.667 2.123 -0.473 1.00 0.00 C ATOM 359 O CYS A 27 0.640 2.404 -1.676 1.00 0.00 O ATOM 360 CB CYS A 27 -0.281 -0.202 -0.525 1.00 0.00 C ATOM 361 SG CYS A 27 -1.578 -1.337 0.061 1.00 0.00 S ATOM 0 H CYS A 27 -2.279 1.207 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.098 1.084 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.369 -0.083 -1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.697 -0.643 -0.332 1.00 0.00 H new ATOM 366 N TYR A 28 1.579 2.605 0.368 1.00 0.00 N ATOM 367 CA TYR A 28 2.634 3.520 -0.054 1.00 0.00 C ATOM 368 C TYR A 28 3.978 3.064 0.486 1.00 0.00 C ATOM 369 O TYR A 28 4.078 2.582 1.610 1.00 0.00 O ATOM 370 CB TYR A 28 2.420 4.948 0.467 1.00 0.00 C ATOM 371 CG TYR A 28 1.355 5.771 -0.229 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.061 5.305 -0.395 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.657 7.042 -0.700 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.899 6.077 -1.018 1.00 0.00 C ATOM 375 CE2 TYR A 28 0.701 7.821 -1.319 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.575 7.332 -1.477 1.00 0.00 C ATOM 377 OH TYR A 28 -1.532 8.102 -2.094 1.00 0.00 O ATOM 0 H TYR A 28 1.607 2.372 1.361 1.00 0.00 H new ATOM 0 HA TYR A 28 2.609 3.517 -1.144 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.168 4.890 1.526 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.367 5.483 0.393 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.201 4.322 -0.031 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.659 7.428 -0.580 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.902 5.696 -1.145 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.953 8.808 -1.677 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.141 8.961 -2.358 1.00 0.00 H new ATOM 387 N ARG A 29 5.009 3.280 -0.295 1.00 0.00 N ATOM 388 CA ARG A 29 6.363 2.962 0.117 1.00 0.00 C ATOM 389 C ARG A 29 7.060 4.265 0.479 1.00 0.00 C ATOM 390 O ARG A 29 7.380 5.065 -0.404 1.00 0.00 O ATOM 391 CB ARG A 29 7.127 2.215 -0.986 1.00 0.00 C ATOM 392 CG ARG A 29 7.114 2.909 -2.341 1.00 0.00 C ATOM 393 CD ARG A 29 7.878 2.110 -3.381 1.00 0.00 C ATOM 394 NE ARG A 29 7.339 0.761 -3.529 1.00 0.00 N ATOM 395 CZ ARG A 29 7.825 -0.150 -4.369 1.00 0.00 C ATOM 396 NH1 ARG A 29 8.854 0.145 -5.155 1.00 0.00 N ATOM 397 NH2 ARG A 29 7.273 -1.356 -4.423 1.00 0.00 N ATOM 0 H ARG A 29 4.938 3.679 -1.231 1.00 0.00 H new ATOM 0 HA ARG A 29 6.338 2.297 0.980 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.161 2.083 -0.669 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.698 1.219 -1.097 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.084 3.047 -2.671 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.554 3.902 -2.247 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.835 2.626 -4.340 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.929 2.053 -3.096 1.00 0.00 H new ATOM 0 HE ARG A 29 6.539 0.500 -2.952 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.275 1.073 -5.117 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.223 -0.557 -5.797 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.480 -1.581 -3.822 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.642 -2.057 -5.065 1.00 0.00 H new