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 Set 1.1: A 21 SER OG : rot -158:sc= 0.795 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -126:sc= 0.906 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -105:sc= -0.547 (180deg=-3.06!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 99:sc= 1.25 USER MOD Single : A 16 SER OG : rot -96:sc= 1.24 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0065 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.305 6.846 0.601 1.00 0.00 N ATOM 2 CA GLY A 1 6.514 8.041 0.401 1.00 0.00 C ATOM 3 C GLY A 1 5.937 8.099 -1.001 1.00 0.00 C ATOM 4 O GLY A 1 5.604 9.169 -1.502 1.00 0.00 O ATOM 0 H1 GLY A 1 6.772 6.171 1.186 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.519 6.413 -0.320 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.193 7.094 1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.704 8.069 1.130 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.132 8.921 0.578 1.00 0.00 H new ATOM 8 N ILE A 2 5.814 6.934 -1.630 1.00 0.00 N ATOM 9 CA ILE A 2 5.269 6.836 -2.979 1.00 0.00 C ATOM 10 C ILE A 2 4.164 5.786 -3.005 1.00 0.00 C ATOM 11 O ILE A 2 4.368 4.667 -2.544 1.00 0.00 O ATOM 12 CB ILE A 2 6.366 6.456 -4.004 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.499 7.487 -3.983 1.00 0.00 C ATOM 14 CG2 ILE A 2 5.777 6.341 -5.406 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.668 7.129 -4.877 1.00 0.00 C ATOM 0 H ILE A 2 6.087 6.039 -1.223 1.00 0.00 H new ATOM 0 HA ILE A 2 4.867 7.811 -3.256 1.00 0.00 H new ATOM 0 HB ILE A 2 6.775 5.485 -3.723 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.103 8.455 -4.289 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.857 7.599 -2.960 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.564 6.073 -6.111 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.005 5.571 -5.414 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.340 7.296 -5.696 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.429 7.906 -4.809 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.092 6.177 -4.558 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.325 7.046 -5.908 1.00 0.00 H new ATOM 27 N PRO A 3 2.976 6.128 -3.524 1.00 0.00 N ATOM 28 CA PRO A 3 1.844 5.196 -3.583 1.00 0.00 C ATOM 29 C PRO A 3 2.164 3.929 -4.371 1.00 0.00 C ATOM 30 O PRO A 3 2.538 3.990 -5.541 1.00 0.00 O ATOM 31 CB PRO A 3 0.739 6.000 -4.285 1.00 0.00 C ATOM 32 CG PRO A 3 1.437 7.148 -4.936 1.00 0.00 C ATOM 33 CD PRO A 3 2.634 7.444 -4.081 1.00 0.00 C ATOM 0 HA PRO A 3 1.565 4.846 -2.589 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.216 5.389 -5.021 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.008 6.348 -3.571 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.737 6.896 -5.953 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.781 8.016 -5.003 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.454 7.860 -4.665 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.402 8.166 -3.298 1.00 0.00 H new ATOM 41 N CYS A 4 2.013 2.782 -3.718 1.00 0.00 N ATOM 42 CA CYS A 4 2.278 1.497 -4.356 1.00 0.00 C ATOM 43 C CYS A 4 1.110 1.111 -5.253 1.00 0.00 C ATOM 44 O CYS A 4 1.290 0.476 -6.289 1.00 0.00 O ATOM 45 CB CYS A 4 2.527 0.415 -3.301 1.00 0.00 C ATOM 46 SG CYS A 4 3.783 0.886 -2.066 1.00 0.00 S ATOM 0 H CYS A 4 1.708 2.715 -2.747 1.00 0.00 H new ATOM 0 HA CYS A 4 3.175 1.587 -4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.590 0.194 -2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.843 -0.502 -3.799 1.00 0.00 H new ATOM 51 N GLY A 5 -0.089 1.514 -4.851 1.00 0.00 N ATOM 52 CA GLY A 5 -1.266 1.216 -5.638 1.00 0.00 C ATOM 53 C GLY A 5 -2.262 0.346 -4.906 1.00 0.00 C ATOM 54 O GLY A 5 -3.471 0.517 -5.060 1.00 0.00 O ATOM 0 H GLY A 5 -0.265 2.041 -3.996 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.750 2.149 -5.925 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.964 0.717 -6.559 1.00 0.00 H new ATOM 58 N GLU A 6 -1.763 -0.591 -4.115 1.00 0.00 N ATOM 59 CA GLU A 6 -2.634 -1.492 -3.374 1.00 0.00 C ATOM 60 C GLU A 6 -3.379 -0.740 -2.278 1.00 0.00 C ATOM 61 O GLU A 6 -2.767 -0.079 -1.432 1.00 0.00 O ATOM 62 CB GLU A 6 -1.827 -2.646 -2.779 1.00 0.00 C ATOM 63 CG GLU A 6 -0.986 -3.389 -3.805 1.00 0.00 C ATOM 64 CD GLU A 6 -0.259 -4.581 -3.214 1.00 0.00 C ATOM 65 OE1 GLU A 6 -0.916 -5.585 -2.893 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.973 -4.503 -3.042 1.00 0.00 O ATOM 0 H GLU A 6 -0.766 -0.748 -3.970 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.369 -1.904 -4.065 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.174 -2.257 -1.998 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.510 -3.349 -2.303 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.628 -3.727 -4.619 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.258 -2.703 -4.238 1.00 0.00 H new ATOM 73 N SER A 7 -4.699 -0.839 -2.303 1.00 0.00 N ATOM 74 CA SER A 7 -5.531 -0.174 -1.317 1.00 0.00 C ATOM 75 C SER A 7 -5.787 -1.112 -0.144 1.00 0.00 C ATOM 76 O SER A 7 -6.074 -2.297 -0.333 1.00 0.00 O ATOM 77 CB SER A 7 -6.853 0.254 -1.937 1.00 0.00 C ATOM 78 OG SER A 7 -6.698 0.517 -3.323 1.00 0.00 O ATOM 0 H SER A 7 -5.217 -1.376 -2.999 1.00 0.00 H new ATOM 0 HA SER A 7 -5.011 0.715 -0.961 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.598 -0.528 -1.792 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.225 1.146 -1.432 1.00 0.00 H new ATOM 0 HG SER A 7 -7.560 0.789 -3.703 1.00 0.00 H new ATOM 84 N CYS A 8 -5.680 -0.572 1.057 1.00 0.00 N ATOM 85 CA CYS A 8 -5.880 -1.357 2.274 1.00 0.00 C ATOM 86 C CYS A 8 -7.330 -1.766 2.433 1.00 0.00 C ATOM 87 O CYS A 8 -7.647 -2.785 3.042 1.00 0.00 O ATOM 88 CB CYS A 8 -5.414 -0.565 3.496 1.00 0.00 C ATOM 89 SG CYS A 8 -3.860 0.352 3.233 1.00 0.00 S ATOM 0 H CYS A 8 -5.455 0.409 1.221 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.283 -2.265 2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.196 0.139 3.781 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.283 -1.251 4.333 1.00 0.00 H new ATOM 94 N VAL A 9 -8.200 -0.958 1.870 1.00 0.00 N ATOM 95 CA VAL A 9 -9.633 -1.207 1.919 1.00 0.00 C ATOM 96 C VAL A 9 -9.994 -2.373 1.005 1.00 0.00 C ATOM 97 O VAL A 9 -10.935 -3.120 1.267 1.00 0.00 O ATOM 98 CB VAL A 9 -10.437 0.043 1.497 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.935 -0.198 1.621 1.00 0.00 C ATOM 100 CG2 VAL A 9 -10.021 1.246 2.327 1.00 0.00 C ATOM 0 H VAL A 9 -7.941 -0.110 1.365 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.892 -1.452 2.949 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.216 0.247 0.449 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.474 0.699 1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.224 -1.030 0.979 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -12.181 -0.436 2.656 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.597 2.118 2.017 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.209 1.043 3.381 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.959 1.441 2.178 1.00 0.00 H new ATOM 110 N TRP A 10 -9.235 -2.512 -0.074 1.00 0.00 N ATOM 111 CA TRP A 10 -9.466 -3.571 -1.039 1.00 0.00 C ATOM 112 C TRP A 10 -8.905 -4.905 -0.558 1.00 0.00 C ATOM 113 O TRP A 10 -9.650 -5.872 -0.415 1.00 0.00 O ATOM 114 CB TRP A 10 -8.843 -3.207 -2.391 1.00 0.00 C ATOM 115 CG TRP A 10 -9.579 -2.128 -3.133 1.00 0.00 C ATOM 116 CD1 TRP A 10 -10.198 -1.032 -2.601 1.00 0.00 C ATOM 117 CD2 TRP A 10 -9.763 -2.043 -4.551 1.00 0.00 C ATOM 118 NE1 TRP A 10 -10.758 -0.274 -3.600 1.00 0.00 N ATOM 119 CE2 TRP A 10 -10.503 -0.873 -4.807 1.00 0.00 C ATOM 120 CE3 TRP A 10 -9.373 -2.841 -5.629 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -10.860 -0.485 -6.096 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -9.727 -2.455 -6.907 1.00 0.00 C ATOM 123 CH2 TRP A 10 -10.465 -1.286 -7.131 1.00 0.00 C ATOM 0 H TRP A 10 -8.451 -1.900 -0.301 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.545 -3.678 -1.152 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.814 -2.886 -2.230 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.805 -4.101 -3.014 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.241 -0.796 -1.548 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.279 0.593 -3.466 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.804 -3.745 -5.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.428 0.416 -6.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.430 -3.065 -7.747 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -10.727 -1.012 -8.142 1.00 0.00 H new ATOM 134 N ILE A 11 -7.593 -4.951 -0.320 1.00 0.00 N ATOM 135 CA ILE A 11 -6.922 -6.179 0.127 1.00 0.00 C ATOM 136 C ILE A 11 -5.558 -5.856 0.718 1.00 0.00 C ATOM 137 O ILE A 11 -5.027 -4.769 0.489 1.00 0.00 O ATOM 138 CB ILE A 11 -6.698 -7.186 -1.038 1.00 0.00 C ATOM 139 CG1 ILE A 11 -6.292 -6.446 -2.319 1.00 0.00 C ATOM 140 CG2 ILE A 11 -7.921 -8.063 -1.271 1.00 0.00 C ATOM 141 CD1 ILE A 11 -5.947 -7.364 -3.473 1.00 0.00 C ATOM 0 H ILE A 11 -6.970 -4.151 -0.429 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.577 -6.629 0.873 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.881 -7.849 -0.752 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.107 -5.789 -2.621 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.433 -5.810 -2.103 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.724 -8.752 -2.092 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.140 -8.630 -0.366 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.776 -7.435 -1.521 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.670 -6.767 -4.342 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.111 -8.004 -3.191 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.811 -7.982 -3.717 1.00 0.00 H new ATOM 153 N PRO A 12 -4.948 -6.795 1.467 1.00 0.00 N ATOM 154 CA PRO A 12 -3.625 -6.581 2.039 1.00 0.00 C ATOM 155 C PRO A 12 -2.597 -6.437 0.930 1.00 0.00 C ATOM 156 O PRO A 12 -2.631 -7.162 -0.063 1.00 0.00 O ATOM 157 CB PRO A 12 -3.342 -7.829 2.866 1.00 0.00 C ATOM 158 CG PRO A 12 -4.643 -8.562 2.959 1.00 0.00 C ATOM 159 CD PRO A 12 -5.472 -8.132 1.781 1.00 0.00 C ATOM 0 HA PRO A 12 -3.578 -5.674 2.642 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.579 -8.447 2.393 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.970 -7.566 3.856 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.481 -9.640 2.944 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.151 -8.329 3.895 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.360 -8.816 0.939 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.534 -8.100 2.027 1.00 0.00 H new ATOM 167 N CYS A 13 -1.721 -5.476 1.089 1.00 0.00 N ATOM 168 CA CYS A 13 -0.709 -5.186 0.087 1.00 0.00 C ATOM 169 C CYS A 13 0.444 -6.176 0.114 1.00 0.00 C ATOM 170 O CYS A 13 1.199 -6.241 1.085 1.00 0.00 O ATOM 171 CB CYS A 13 -0.175 -3.781 0.307 1.00 0.00 C ATOM 172 SG CYS A 13 -1.450 -2.590 0.822 1.00 0.00 S ATOM 0 H CYS A 13 -1.684 -4.872 1.910 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.184 -5.271 -0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.608 -3.813 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.288 -3.429 -0.615 1.00 0.00 H new ATOM 177 N ILE A 14 0.605 -6.909 -0.976 1.00 0.00 N ATOM 178 CA ILE A 14 1.694 -7.867 -1.103 1.00 0.00 C ATOM 179 C ILE A 14 3.024 -7.116 -1.088 1.00 0.00 C ATOM 180 O ILE A 14 4.020 -7.572 -0.508 1.00 0.00 O ATOM 181 CB ILE A 14 1.580 -8.712 -2.401 1.00 0.00 C ATOM 182 CG1 ILE A 14 0.352 -9.634 -2.359 1.00 0.00 C ATOM 183 CG2 ILE A 14 2.841 -9.539 -2.623 1.00 0.00 C ATOM 184 CD1 ILE A 14 -0.961 -8.937 -2.650 1.00 0.00 C ATOM 0 H ILE A 14 -0.008 -6.859 -1.790 1.00 0.00 H new ATOM 0 HA ILE A 14 1.638 -8.557 -0.261 1.00 0.00 H new ATOM 0 HB ILE A 14 1.463 -8.018 -3.233 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.491 -10.438 -3.082 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.294 -10.097 -1.374 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.737 -10.122 -3.538 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.701 -8.875 -2.712 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.988 -10.212 -1.778 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.775 -9.660 -2.600 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.127 -8.151 -1.913 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.927 -8.498 -3.647 1.00 0.00 H new ATOM 196 N SER A 15 3.017 -5.938 -1.710 1.00 0.00 N ATOM 197 CA SER A 15 4.195 -5.086 -1.781 1.00 0.00 C ATOM 198 C SER A 15 4.692 -4.669 -0.396 1.00 0.00 C ATOM 199 O SER A 15 5.757 -4.058 -0.272 1.00 0.00 O ATOM 200 CB SER A 15 3.900 -3.849 -2.619 1.00 0.00 C ATOM 201 OG SER A 15 3.406 -4.205 -3.896 1.00 0.00 O ATOM 0 H SER A 15 2.196 -5.552 -2.176 1.00 0.00 H new ATOM 0 HA SER A 15 4.986 -5.669 -2.253 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.170 -3.223 -2.105 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.808 -3.256 -2.729 1.00 0.00 H new ATOM 0 HG SER A 15 2.429 -4.133 -3.900 1.00 0.00 H new ATOM 207 N SER A 16 3.950 -5.011 0.650 1.00 0.00 N ATOM 208 CA SER A 16 4.381 -4.684 1.999 1.00 0.00 C ATOM 209 C SER A 16 5.734 -5.342 2.253 1.00 0.00 C ATOM 210 O SER A 16 6.602 -4.781 2.925 1.00 0.00 O ATOM 211 CB SER A 16 3.355 -5.157 3.032 1.00 0.00 C ATOM 212 OG SER A 16 3.061 -6.534 2.867 1.00 0.00 O ATOM 0 H SER A 16 3.061 -5.507 0.591 1.00 0.00 H new ATOM 0 HA SER A 16 4.471 -3.602 2.096 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.739 -4.982 4.037 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.440 -4.573 2.934 1.00 0.00 H new ATOM 0 HG SER A 16 2.247 -6.633 2.330 1.00 0.00 H new ATOM 218 N ALA A 17 5.902 -6.530 1.673 1.00 0.00 N ATOM 219 CA ALA A 17 7.138 -7.288 1.801 1.00 0.00 C ATOM 220 C ALA A 17 8.332 -6.542 1.216 1.00 0.00 C ATOM 221 O ALA A 17 9.467 -6.750 1.635 1.00 0.00 O ATOM 222 CB ALA A 17 6.990 -8.650 1.139 1.00 0.00 C ATOM 0 H ALA A 17 5.189 -6.988 1.106 1.00 0.00 H new ATOM 0 HA ALA A 17 7.330 -7.423 2.865 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.921 -9.207 1.241 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.182 -9.202 1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.761 -8.518 0.082 1.00 0.00 H new ATOM 228 N ILE A 18 8.081 -5.676 0.242 1.00 0.00 N ATOM 229 CA ILE A 18 9.163 -4.924 -0.377 1.00 0.00 C ATOM 230 C ILE A 18 9.277 -3.507 0.183 1.00 0.00 C ATOM 231 O ILE A 18 10.008 -2.677 -0.366 1.00 0.00 O ATOM 232 CB ILE A 18 9.052 -4.872 -1.922 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.720 -4.264 -2.370 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.223 -6.269 -2.505 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.618 -4.054 -3.866 1.00 0.00 C ATOM 0 H ILE A 18 7.152 -5.479 -0.131 1.00 0.00 H new ATOM 0 HA ILE A 18 10.072 -5.470 -0.125 1.00 0.00 H new ATOM 0 HB ILE A 18 9.849 -4.229 -2.296 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.907 -4.915 -2.047 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.581 -3.307 -1.868 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.143 -6.222 -3.591 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.202 -6.661 -2.229 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.446 -6.925 -2.112 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.647 -3.621 -4.107 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.408 -3.379 -4.193 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.725 -5.011 -4.376 1.00 0.00 H new ATOM 247 N GLY A 19 8.595 -3.232 1.293 1.00 0.00 N ATOM 248 CA GLY A 19 8.704 -1.915 1.896 1.00 0.00 C ATOM 249 C GLY A 19 7.420 -1.104 1.901 1.00 0.00 C ATOM 250 O GLY A 19 7.351 -0.071 2.570 1.00 0.00 O ATOM 0 H GLY A 19 7.980 -3.885 1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.048 -2.030 2.924 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.471 -1.351 1.365 1.00 0.00 H new ATOM 254 N CYS A 20 6.404 -1.534 1.166 1.00 0.00 N ATOM 255 CA CYS A 20 5.153 -0.784 1.140 1.00 0.00 C ATOM 256 C CYS A 20 4.436 -0.876 2.480 1.00 0.00 C ATOM 257 O CYS A 20 4.338 -1.945 3.075 1.00 0.00 O ATOM 258 CB CYS A 20 4.227 -1.265 0.022 1.00 0.00 C ATOM 259 SG CYS A 20 4.791 -0.828 -1.655 1.00 0.00 S ATOM 0 H CYS A 20 6.417 -2.377 0.592 1.00 0.00 H new ATOM 0 HA CYS A 20 5.409 0.257 0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.127 -2.348 0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.235 -0.843 0.181 1.00 0.00 H new ATOM 264 N SER A 21 3.926 0.249 2.945 1.00 0.00 N ATOM 265 CA SER A 21 3.212 0.292 4.206 1.00 0.00 C ATOM 266 C SER A 21 1.889 1.013 4.013 1.00 0.00 C ATOM 267 O SER A 21 1.824 2.026 3.316 1.00 0.00 O ATOM 268 CB SER A 21 4.064 0.972 5.283 1.00 0.00 C ATOM 269 OG SER A 21 4.667 2.160 4.791 1.00 0.00 O ATOM 0 H SER A 21 3.994 1.147 2.466 1.00 0.00 H new ATOM 0 HA SER A 21 3.009 -0.725 4.542 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.442 1.208 6.146 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.837 0.284 5.626 1.00 0.00 H new ATOM 0 HG SER A 21 5.450 2.380 5.338 1.00 0.00 H new ATOM 275 N CYS A 22 0.837 0.465 4.596 1.00 0.00 N ATOM 276 CA CYS A 22 -0.495 1.034 4.463 1.00 0.00 C ATOM 277 C CYS A 22 -0.568 2.454 5.012 1.00 0.00 C ATOM 278 O CYS A 22 -0.178 2.721 6.150 1.00 0.00 O ATOM 279 CB CYS A 22 -1.526 0.148 5.170 1.00 0.00 C ATOM 280 SG CYS A 22 -3.229 0.797 5.110 1.00 0.00 S ATOM 0 H CYS A 22 0.879 -0.378 5.169 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.722 1.078 3.398 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.510 -0.843 4.716 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.231 0.026 6.212 1.00 0.00 H new ATOM 285 N LYS A 23 -1.107 3.344 4.196 1.00 0.00 N ATOM 286 CA LYS A 23 -1.306 4.732 4.564 1.00 0.00 C ATOM 287 C LYS A 23 -2.793 5.012 4.423 1.00 0.00 C ATOM 288 O LYS A 23 -3.574 4.072 4.476 1.00 0.00 O ATOM 289 CB LYS A 23 -0.500 5.684 3.669 1.00 0.00 C ATOM 290 CG LYS A 23 0.969 5.320 3.521 1.00 0.00 C ATOM 291 CD LYS A 23 1.686 5.255 4.857 1.00 0.00 C ATOM 292 CE LYS A 23 3.159 4.930 4.664 1.00 0.00 C ATOM 293 NZ LYS A 23 3.824 4.560 5.941 1.00 0.00 N ATOM 0 H LYS A 23 -1.421 3.120 3.252 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.959 4.900 5.584 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.957 5.706 2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.572 6.693 4.076 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.053 4.356 3.019 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.460 6.055 2.883 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.584 6.208 5.376 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.221 4.497 5.488 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.258 4.109 3.953 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.665 5.791 4.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.661 5.160 6.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.161 4.698 6.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.116 3.562 5.904 1.00 0.00 H new ATOM 307 N SER A 24 -3.168 6.278 4.223 1.00 0.00 N ATOM 308 CA SER A 24 -4.574 6.693 4.068 1.00 0.00 C ATOM 309 C SER A 24 -5.377 5.788 3.117 1.00 0.00 C ATOM 310 O SER A 24 -5.590 6.126 1.954 1.00 0.00 O ATOM 311 CB SER A 24 -4.615 8.136 3.567 1.00 0.00 C ATOM 312 OG SER A 24 -3.831 8.976 4.397 1.00 0.00 O ATOM 0 H SER A 24 -2.506 7.051 4.163 1.00 0.00 H new ATOM 0 HA SER A 24 -5.046 6.606 5.047 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.246 8.181 2.542 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.645 8.492 3.550 1.00 0.00 H new ATOM 0 HG SER A 24 -3.868 9.895 4.060 1.00 0.00 H new ATOM 318 N LYS A 25 -5.801 4.630 3.639 1.00 0.00 N ATOM 319 CA LYS A 25 -6.564 3.624 2.899 1.00 0.00 C ATOM 320 C LYS A 25 -5.774 3.068 1.709 1.00 0.00 C ATOM 321 O LYS A 25 -6.315 2.296 0.908 1.00 0.00 O ATOM 322 CB LYS A 25 -7.906 4.197 2.408 1.00 0.00 C ATOM 323 CG LYS A 25 -8.914 4.491 3.515 1.00 0.00 C ATOM 324 CD LYS A 25 -8.625 5.806 4.226 1.00 0.00 C ATOM 325 CE LYS A 25 -9.666 6.104 5.293 1.00 0.00 C ATOM 326 NZ LYS A 25 -9.419 7.410 5.965 1.00 0.00 N ATOM 0 H LYS A 25 -5.618 4.364 4.607 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.758 2.805 3.592 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.713 5.117 1.856 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.352 3.492 1.706 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.917 4.523 3.090 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.901 3.678 4.241 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.636 5.764 4.683 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.606 6.617 3.498 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.657 6.111 4.840 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.661 5.307 6.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.151 7.574 6.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.484 7.395 6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.449 8.174 5.260 1.00 0.00 H new ATOM 340 N VAL A 26 -4.500 3.442 1.588 1.00 0.00 N ATOM 341 CA VAL A 26 -3.670 2.978 0.469 1.00 0.00 C ATOM 342 C VAL A 26 -2.216 2.799 0.887 1.00 0.00 C ATOM 343 O VAL A 26 -1.672 3.617 1.618 1.00 0.00 O ATOM 344 CB VAL A 26 -3.711 3.969 -0.733 1.00 0.00 C ATOM 345 CG1 VAL A 26 -2.861 3.459 -1.890 1.00 0.00 C ATOM 346 CG2 VAL A 26 -5.135 4.224 -1.206 1.00 0.00 C ATOM 0 H VAL A 26 -4.021 4.059 2.243 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.087 2.018 0.164 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.297 4.914 -0.381 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.907 4.169 -2.716 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.827 3.350 -1.562 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.240 2.492 -2.221 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.121 4.920 -2.045 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.587 3.284 -1.522 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.718 4.651 -0.390 1.00 0.00 H new ATOM 356 N CYS A 27 -1.597 1.730 0.414 1.00 0.00 N ATOM 357 CA CYS A 27 -0.205 1.431 0.728 1.00 0.00 C ATOM 358 C CYS A 27 0.776 2.315 -0.042 1.00 0.00 C ATOM 359 O CYS A 27 0.641 2.514 -1.253 1.00 0.00 O ATOM 360 CB CYS A 27 0.083 -0.033 0.426 1.00 0.00 C ATOM 361 SG CYS A 27 -0.385 -1.160 1.773 1.00 0.00 S ATOM 0 H CYS A 27 -2.042 1.045 -0.197 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.062 1.637 1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.452 -0.321 -0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.147 -0.150 0.219 1.00 0.00 H new ATOM 366 N TYR A 28 1.782 2.810 0.672 1.00 0.00 N ATOM 367 CA TYR A 28 2.825 3.644 0.086 1.00 0.00 C ATOM 368 C TYR A 28 4.189 3.096 0.472 1.00 0.00 C ATOM 369 O TYR A 28 4.394 2.639 1.601 1.00 0.00 O ATOM 370 CB TYR A 28 2.757 5.103 0.558 1.00 0.00 C ATOM 371 CG TYR A 28 1.599 5.929 0.023 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.301 5.437 -0.014 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.816 7.222 -0.439 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.742 6.203 -0.494 1.00 0.00 C ATOM 375 CE2 TYR A 28 0.778 7.994 -0.922 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.498 7.479 -0.948 1.00 0.00 C ATOM 377 OH TYR A 28 -1.536 8.244 -1.428 1.00 0.00 O ATOM 0 H TYR A 28 1.897 2.644 1.672 1.00 0.00 H new ATOM 0 HA TYR A 28 2.670 3.624 -0.993 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.707 5.109 1.647 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.688 5.597 0.279 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.104 4.436 0.340 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.816 7.631 -0.420 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.745 5.803 -0.513 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.966 8.996 -1.277 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.195 9.119 -1.708 1.00 0.00 H new ATOM 387 N ARG A 29 5.109 3.160 -0.459 1.00 0.00 N ATOM 388 CA ARG A 29 6.467 2.701 -0.243 1.00 0.00 C ATOM 389 C ARG A 29 7.330 3.909 0.074 1.00 0.00 C ATOM 390 O ARG A 29 7.609 4.717 -0.816 1.00 0.00 O ATOM 391 CB ARG A 29 6.985 1.987 -1.492 1.00 0.00 C ATOM 392 CG ARG A 29 8.182 1.087 -1.245 1.00 0.00 C ATOM 393 CD ARG A 29 8.645 0.430 -2.535 1.00 0.00 C ATOM 394 NE ARG A 29 9.632 -0.624 -2.300 1.00 0.00 N ATOM 395 CZ ARG A 29 10.271 -1.278 -3.268 1.00 0.00 C ATOM 396 NH1 ARG A 29 10.041 -0.979 -4.542 1.00 0.00 N ATOM 397 NH2 ARG A 29 11.133 -2.240 -2.957 1.00 0.00 N ATOM 0 H ARG A 29 4.940 3.533 -1.393 1.00 0.00 H new ATOM 0 HA ARG A 29 6.499 1.994 0.586 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.178 1.390 -1.916 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.255 2.734 -2.238 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.997 1.670 -0.817 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.921 0.320 -0.516 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.784 0.009 -3.055 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.075 1.187 -3.191 1.00 0.00 H new ATOM 0 HE ARG A 29 9.844 -0.874 -1.334 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.373 -0.246 -4.781 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.532 -1.482 -5.281 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.303 -2.476 -1.979 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.624 -2.743 -3.696 1.00 0.00 H new