USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 THR OG1 : rot 142:sc= 0.777 USER MOD Set 1.2: A 23 THR OG1 : rot 30:sc= 0.999 USER MOD Single : A 1 CYS N :NH3+ 142:sc= 0.975 (180deg=0.346) USER MOD Single : A 4 THR OG1 : rot 40:sc= 0.084 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.235 USER MOD Single : A 11 ASN : amide:sc= -0.0217 X(o=-0.022,f=-0.022) USER MOD Single : A 12 THR OG1 : rot 91:sc= 1.29 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.794 1.737 5.006 1.00 0.00 N ATOM 2 CA CYS A 1 1.956 2.771 4.410 1.00 0.00 C ATOM 3 C CYS A 1 0.607 2.841 5.121 1.00 0.00 C ATOM 4 O CYS A 1 0.073 3.923 5.359 1.00 0.00 O ATOM 5 CB CYS A 1 1.759 2.483 2.920 1.00 0.00 C ATOM 6 SG CYS A 1 3.235 1.766 2.120 1.00 0.00 S ATOM 0 H3 CYS A 1 3.332 1.253 4.259 1.00 0.00 H new ATOM 0 HA CYS A 1 2.452 3.735 4.522 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.920 1.798 2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.492 3.409 2.411 1.00 0.00 H new ATOM 11 N GLY A 2 0.067 1.674 5.461 1.00 0.00 N ATOM 12 CA GLY A 2 -1.211 1.603 6.151 1.00 0.00 C ATOM 13 C GLY A 2 -2.396 1.807 5.227 1.00 0.00 C ATOM 14 O GLY A 2 -3.440 1.178 5.398 1.00 0.00 O ATOM 0 H GLY A 2 0.496 0.768 5.269 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.301 0.632 6.639 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.236 2.358 6.937 1.00 0.00 H new ATOM 18 N GLU A 3 -2.233 2.697 4.261 1.00 0.00 N ATOM 19 CA GLU A 3 -3.283 3.013 3.305 1.00 0.00 C ATOM 20 C GLU A 3 -3.716 1.785 2.505 1.00 0.00 C ATOM 21 O GLU A 3 -2.895 0.946 2.112 1.00 0.00 O ATOM 22 CB GLU A 3 -2.817 4.105 2.345 1.00 0.00 C ATOM 23 CG GLU A 3 -1.568 3.732 1.566 1.00 0.00 C ATOM 24 CD GLU A 3 -1.339 4.633 0.378 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.215 4.687 -0.505 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.283 5.286 0.319 1.00 0.00 O ATOM 0 H GLU A 3 -1.370 3.221 4.117 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.141 3.366 3.877 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.621 4.328 1.643 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.625 5.017 2.910 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.703 3.781 2.227 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.651 2.700 1.225 1.00 0.00 H new ATOM 33 N THR A 4 -5.009 1.701 2.256 1.00 0.00 N ATOM 34 CA THR A 4 -5.571 0.611 1.493 1.00 0.00 C ATOM 35 C THR A 4 -5.699 1.021 0.027 1.00 0.00 C ATOM 36 O THR A 4 -6.313 2.041 -0.289 1.00 0.00 O ATOM 37 CB THR A 4 -6.949 0.212 2.059 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.737 1.386 2.301 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.796 -0.571 3.356 1.00 0.00 C ATOM 0 H THR A 4 -5.694 2.385 2.577 1.00 0.00 H new ATOM 0 HA THR A 4 -4.908 -0.251 1.566 1.00 0.00 H new ATOM 0 HB THR A 4 -7.448 -0.420 1.325 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.599 2.028 1.574 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.781 -0.841 3.736 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.218 -1.476 3.169 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.279 0.043 4.093 1.00 0.00 H new ATOM 47 N CYS A 5 -5.116 0.242 -0.872 1.00 0.00 N ATOM 48 CA CYS A 5 -5.178 0.566 -2.291 1.00 0.00 C ATOM 49 C CYS A 5 -6.426 -0.031 -2.925 1.00 0.00 C ATOM 50 O CYS A 5 -6.354 -0.817 -3.867 1.00 0.00 O ATOM 51 CB CYS A 5 -3.915 0.094 -3.020 1.00 0.00 C ATOM 52 SG CYS A 5 -3.559 -1.686 -2.853 1.00 0.00 S ATOM 0 H CYS A 5 -4.600 -0.609 -0.649 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.233 1.650 -2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.012 0.333 -4.079 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.062 0.658 -2.643 1.00 0.00 H new ATOM 57 N PHE A 6 -7.578 0.364 -2.393 1.00 0.00 N ATOM 58 CA PHE A 6 -8.864 -0.105 -2.891 1.00 0.00 C ATOM 59 C PHE A 6 -8.991 0.201 -4.380 1.00 0.00 C ATOM 60 O PHE A 6 -9.489 -0.616 -5.155 1.00 0.00 O ATOM 61 CB PHE A 6 -10.001 0.568 -2.111 1.00 0.00 C ATOM 62 CG PHE A 6 -11.374 0.098 -2.503 1.00 0.00 C ATOM 63 CD1 PHE A 6 -11.699 -1.249 -2.472 1.00 0.00 C ATOM 64 CD2 PHE A 6 -12.344 1.008 -2.896 1.00 0.00 C ATOM 65 CE1 PHE A 6 -12.963 -1.680 -2.826 1.00 0.00 C ATOM 66 CE2 PHE A 6 -13.610 0.582 -3.251 1.00 0.00 C ATOM 67 CZ PHE A 6 -13.920 -0.763 -3.217 1.00 0.00 C ATOM 0 H PHE A 6 -7.646 1.014 -1.610 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.930 -1.184 -2.750 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -9.856 0.384 -1.046 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.941 1.646 -2.260 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -10.955 -1.970 -2.167 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.107 2.061 -2.925 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.203 -2.733 -2.797 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.356 1.301 -3.555 1.00 0.00 H new ATOM 0 HZ PHE A 6 -14.908 -1.098 -3.495 1.00 0.00 H new ATOM 77 N GLY A 7 -8.518 1.380 -4.772 1.00 0.00 N ATOM 78 CA GLY A 7 -8.570 1.778 -6.164 1.00 0.00 C ATOM 79 C GLY A 7 -7.319 1.392 -6.932 1.00 0.00 C ATOM 80 O GLY A 7 -7.017 1.985 -7.967 1.00 0.00 O ATOM 0 H GLY A 7 -8.098 2.068 -4.147 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.438 1.318 -6.637 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.709 2.857 -6.224 1.00 0.00 H new ATOM 84 N GLY A 8 -6.594 0.394 -6.434 1.00 0.00 N ATOM 85 CA GLY A 8 -5.384 -0.069 -7.099 1.00 0.00 C ATOM 86 C GLY A 8 -4.176 0.832 -6.888 1.00 0.00 C ATOM 87 O GLY A 8 -3.051 0.351 -6.779 1.00 0.00 O ATOM 0 H GLY A 8 -6.824 -0.107 -5.576 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.145 -1.070 -6.739 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.579 -0.153 -8.168 1.00 0.00 H new ATOM 91 N THR A 9 -4.396 2.134 -6.850 1.00 0.00 N ATOM 92 CA THR A 9 -3.310 3.085 -6.673 1.00 0.00 C ATOM 93 C THR A 9 -3.051 3.374 -5.199 1.00 0.00 C ATOM 94 O THR A 9 -3.880 3.081 -4.335 1.00 0.00 O ATOM 95 CB THR A 9 -3.587 4.409 -7.422 1.00 0.00 C ATOM 96 OG1 THR A 9 -2.492 5.322 -7.265 1.00 0.00 O ATOM 97 CG2 THR A 9 -4.875 5.061 -6.934 1.00 0.00 C ATOM 0 H THR A 9 -5.319 2.559 -6.939 1.00 0.00 H new ATOM 0 HA THR A 9 -2.419 2.623 -7.098 1.00 0.00 H new ATOM 0 HB THR A 9 -3.700 4.168 -8.479 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.687 6.152 -7.748 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.042 5.990 -7.480 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.712 4.384 -7.104 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.793 5.276 -5.869 1.00 0.00 H new ATOM 105 N CYS A 10 -1.896 3.963 -4.940 1.00 0.00 N ATOM 106 CA CYS A 10 -1.487 4.328 -3.592 1.00 0.00 C ATOM 107 C CYS A 10 -1.129 5.809 -3.552 1.00 0.00 C ATOM 108 O CYS A 10 -0.730 6.385 -4.566 1.00 0.00 O ATOM 109 CB CYS A 10 -0.296 3.478 -3.132 1.00 0.00 C ATOM 110 SG CYS A 10 -0.602 1.678 -3.193 1.00 0.00 S ATOM 0 H CYS A 10 -1.213 4.203 -5.659 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.316 4.139 -2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.567 3.711 -3.756 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.036 3.758 -2.111 1.00 0.00 H new ATOM 115 N ASN A 11 -1.299 6.420 -2.392 1.00 0.00 N ATOM 116 CA ASN A 11 -1.019 7.840 -2.210 1.00 0.00 C ATOM 117 C ASN A 11 0.438 8.069 -1.807 1.00 0.00 C ATOM 118 O ASN A 11 0.980 9.160 -1.980 1.00 0.00 O ATOM 119 CB ASN A 11 -1.952 8.415 -1.138 1.00 0.00 C ATOM 120 CG ASN A 11 -1.748 9.902 -0.908 1.00 0.00 C ATOM 121 OD1 ASN A 11 -2.010 10.723 -1.784 1.00 0.00 O ATOM 122 ND2 ASN A 11 -1.276 10.256 0.278 1.00 0.00 N ATOM 0 H ASN A 11 -1.634 5.951 -1.551 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.192 8.348 -3.159 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.987 8.237 -1.432 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.791 7.883 -0.201 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.118 11.241 0.491 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.071 9.544 0.979 1.00 0.00 H new ATOM 129 N THR A 12 1.058 7.045 -1.245 1.00 0.00 N ATOM 130 CA THR A 12 2.432 7.152 -0.788 1.00 0.00 C ATOM 131 C THR A 12 3.413 6.519 -1.774 1.00 0.00 C ATOM 132 O THR A 12 3.296 5.342 -2.126 1.00 0.00 O ATOM 133 CB THR A 12 2.589 6.464 0.581 1.00 0.00 C ATOM 134 OG1 THR A 12 1.514 6.849 1.444 1.00 0.00 O ATOM 135 CG2 THR A 12 3.918 6.820 1.227 1.00 0.00 C ATOM 0 H THR A 12 0.631 6.131 -1.095 1.00 0.00 H new ATOM 0 HA THR A 12 2.662 8.214 -0.707 1.00 0.00 H new ATOM 0 HB THR A 12 2.565 5.386 0.423 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.772 6.216 1.345 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.999 6.319 2.192 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.735 6.498 0.581 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.975 7.899 1.372 1.00 0.00 H new ATOM 143 N PRO A 13 4.409 7.302 -2.228 1.00 0.00 N ATOM 144 CA PRO A 13 5.430 6.832 -3.165 1.00 0.00 C ATOM 145 C PRO A 13 6.282 5.724 -2.553 1.00 0.00 C ATOM 146 O PRO A 13 6.662 5.793 -1.383 1.00 0.00 O ATOM 147 CB PRO A 13 6.287 8.076 -3.438 1.00 0.00 C ATOM 148 CG PRO A 13 5.461 9.230 -2.980 1.00 0.00 C ATOM 149 CD PRO A 13 4.619 8.709 -1.853 1.00 0.00 C ATOM 0 HA PRO A 13 4.992 6.408 -4.068 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.232 8.029 -2.897 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.530 8.162 -4.497 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.092 10.055 -2.648 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.838 9.611 -3.790 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.127 8.800 -0.893 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.677 9.250 -1.768 1.00 0.00 H new ATOM 157 N GLY A 14 6.563 4.695 -3.338 1.00 0.00 N ATOM 158 CA GLY A 14 7.347 3.585 -2.844 1.00 0.00 C ATOM 159 C GLY A 14 6.464 2.448 -2.378 1.00 0.00 C ATOM 160 O GLY A 14 6.913 1.313 -2.235 1.00 0.00 O ATOM 0 H GLY A 14 6.261 4.610 -4.309 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.014 3.231 -3.630 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.976 3.921 -2.019 1.00 0.00 H new ATOM 164 N CYS A 15 5.198 2.756 -2.153 1.00 0.00 N ATOM 165 CA CYS A 15 4.241 1.761 -1.716 1.00 0.00 C ATOM 166 C CYS A 15 3.629 1.069 -2.931 1.00 0.00 C ATOM 167 O CYS A 15 3.229 1.720 -3.896 1.00 0.00 O ATOM 168 CB CYS A 15 3.155 2.415 -0.854 1.00 0.00 C ATOM 169 SG CYS A 15 3.769 3.129 0.711 1.00 0.00 S ATOM 0 H CYS A 15 4.810 3.693 -2.267 1.00 0.00 H new ATOM 0 HA CYS A 15 4.750 1.012 -1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.671 3.201 -1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.391 1.671 -0.626 1.00 0.00 H new ATOM 174 N SER A 16 3.574 -0.253 -2.879 1.00 0.00 N ATOM 175 CA SER A 16 3.029 -1.051 -3.959 1.00 0.00 C ATOM 176 C SER A 16 1.698 -1.642 -3.530 1.00 0.00 C ATOM 177 O SER A 16 1.547 -2.082 -2.388 1.00 0.00 O ATOM 178 CB SER A 16 4.011 -2.160 -4.331 1.00 0.00 C ATOM 179 OG SER A 16 5.304 -1.630 -4.566 1.00 0.00 O ATOM 0 H SER A 16 3.907 -0.800 -2.085 1.00 0.00 H new ATOM 0 HA SER A 16 2.870 -0.421 -4.834 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.055 -2.897 -3.529 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.659 -2.680 -5.222 1.00 0.00 H new ATOM 0 HG SER A 16 5.918 -2.357 -4.801 1.00 0.00 H new ATOM 185 N CYS A 17 0.727 -1.631 -4.424 1.00 0.00 N ATOM 186 CA CYS A 17 -0.588 -2.147 -4.100 1.00 0.00 C ATOM 187 C CYS A 17 -0.575 -3.655 -3.907 1.00 0.00 C ATOM 188 O CYS A 17 -0.141 -4.414 -4.771 1.00 0.00 O ATOM 189 CB CYS A 17 -1.605 -1.783 -5.177 1.00 0.00 C ATOM 190 SG CYS A 17 -3.308 -2.299 -4.775 1.00 0.00 S ATOM 0 H CYS A 17 0.823 -1.273 -5.374 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.880 -1.681 -3.159 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.588 -0.704 -5.332 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.307 -2.245 -6.118 1.00 0.00 H new ATOM 195 N THR A 18 -1.097 -4.065 -2.771 1.00 0.00 N ATOM 196 CA THR A 18 -1.223 -5.459 -2.410 1.00 0.00 C ATOM 197 C THR A 18 -2.654 -5.645 -1.937 1.00 0.00 C ATOM 198 O THR A 18 -2.902 -5.946 -0.770 1.00 0.00 O ATOM 199 CB THR A 18 -0.233 -5.851 -1.293 1.00 0.00 C ATOM 200 OG1 THR A 18 1.045 -5.254 -1.554 1.00 0.00 O ATOM 201 CG2 THR A 18 -0.077 -7.362 -1.206 1.00 0.00 C ATOM 0 H THR A 18 -1.452 -3.426 -2.060 1.00 0.00 H new ATOM 0 HA THR A 18 -0.991 -6.097 -3.263 1.00 0.00 H new ATOM 0 HB THR A 18 -0.627 -5.490 -0.343 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.449 -4.964 -0.710 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.626 -7.610 -0.411 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.044 -7.816 -0.990 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.299 -7.744 -2.155 1.00 0.00 H new ATOM 209 N TRP A 19 -3.576 -5.362 -2.868 1.00 0.00 N ATOM 210 CA TRP A 19 -5.022 -5.391 -2.639 1.00 0.00 C ATOM 211 C TRP A 19 -5.430 -6.343 -1.513 1.00 0.00 C ATOM 212 O TRP A 19 -5.061 -7.519 -1.509 1.00 0.00 O ATOM 213 CB TRP A 19 -5.751 -5.774 -3.929 1.00 0.00 C ATOM 214 CG TRP A 19 -7.029 -5.016 -4.135 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.208 -3.905 -4.911 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.297 -5.292 -3.533 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.515 -3.488 -4.841 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.203 -4.322 -3.999 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.755 -6.271 -2.649 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.539 -4.305 -3.609 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -10.079 -6.252 -2.259 1.00 0.00 C ATOM 222 CH2 TRP A 19 -10.960 -5.275 -2.739 1.00 0.00 C ATOM 0 H TRP A 19 -3.328 -5.101 -3.822 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.310 -4.387 -2.329 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.091 -5.597 -4.778 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.969 -6.842 -3.912 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.435 -3.425 -5.494 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.909 -2.688 -5.335 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.084 -7.031 -2.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.220 -3.553 -3.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.441 -7.003 -1.572 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.991 -5.287 -2.417 1.00 0.00 H new ATOM 233 N PRO A 20 -6.192 -5.831 -0.532 1.00 0.00 N ATOM 234 CA PRO A 20 -6.652 -4.444 -0.503 1.00 0.00 C ATOM 235 C PRO A 20 -5.791 -3.509 0.353 1.00 0.00 C ATOM 236 O PRO A 20 -6.314 -2.567 0.942 1.00 0.00 O ATOM 237 CB PRO A 20 -8.025 -4.608 0.139 1.00 0.00 C ATOM 238 CG PRO A 20 -7.860 -5.736 1.112 1.00 0.00 C ATOM 239 CD PRO A 20 -6.692 -6.573 0.632 1.00 0.00 C ATOM 0 HA PRO A 20 -6.627 -3.984 -1.491 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.338 -3.693 0.643 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.786 -4.837 -0.607 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.673 -5.354 2.116 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.768 -6.336 1.163 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.927 -6.674 1.402 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.006 -7.581 0.361 1.00 0.00 H new ATOM 247 N ILE A 21 -4.487 -3.754 0.435 1.00 0.00 N ATOM 248 CA ILE A 21 -3.616 -2.912 1.246 1.00 0.00 C ATOM 249 C ILE A 21 -2.306 -2.610 0.524 1.00 0.00 C ATOM 250 O ILE A 21 -1.737 -3.463 -0.140 1.00 0.00 O ATOM 251 CB ILE A 21 -3.308 -3.571 2.616 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.556 -4.894 2.427 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.597 -3.800 3.397 1.00 0.00 C ATOM 254 CD1 ILE A 21 -2.119 -5.539 3.726 1.00 0.00 C ATOM 0 H ILE A 21 -4.015 -4.520 -0.045 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.150 -1.977 1.416 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.671 -2.894 3.185 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.195 -5.590 1.883 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.678 -4.717 1.807 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.364 -4.263 4.356 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.094 -2.845 3.566 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.256 -4.456 2.828 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.594 -6.470 3.511 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.454 -4.862 4.262 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.994 -5.749 4.340 1.00 0.00 H new ATOM 266 N CYS A 22 -1.835 -1.387 0.652 1.00 0.00 N ATOM 267 CA CYS A 22 -0.589 -0.985 0.011 1.00 0.00 C ATOM 268 C CYS A 22 0.589 -1.255 0.935 1.00 0.00 C ATOM 269 O CYS A 22 0.482 -1.134 2.158 1.00 0.00 O ATOM 270 CB CYS A 22 -0.633 0.484 -0.389 1.00 0.00 C ATOM 271 SG CYS A 22 0.549 0.928 -1.697 1.00 0.00 S ATOM 0 H CYS A 22 -2.291 -0.651 1.192 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.463 -1.576 -0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.641 0.729 -0.725 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.433 1.096 0.491 1.00 0.00 H new ATOM 276 N THR A 23 1.699 -1.645 0.341 1.00 0.00 N ATOM 277 CA THR A 23 2.906 -1.970 1.089 1.00 0.00 C ATOM 278 C THR A 23 4.157 -1.419 0.411 1.00 0.00 C ATOM 279 O THR A 23 4.404 -1.688 -0.761 1.00 0.00 O ATOM 280 CB THR A 23 3.072 -3.500 1.228 1.00 0.00 C ATOM 281 OG1 THR A 23 3.041 -4.118 -0.067 1.00 0.00 O ATOM 282 CG2 THR A 23 1.988 -4.105 2.109 1.00 0.00 C ATOM 0 H THR A 23 1.794 -1.747 -0.669 1.00 0.00 H new ATOM 0 HA THR A 23 2.794 -1.511 2.071 1.00 0.00 H new ATOM 0 HB THR A 23 4.036 -3.686 1.702 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.386 -3.491 -0.737 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.138 -5.182 2.183 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.039 -3.662 3.104 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.010 -3.904 1.672 1.00 0.00 H new ATOM 290 N ARG A 24 4.968 -0.676 1.148 1.00 0.00 N ATOM 291 CA ARG A 24 6.193 -0.143 0.593 1.00 0.00 C ATOM 292 C ARG A 24 7.306 -1.154 0.815 1.00 0.00 C ATOM 293 O ARG A 24 7.529 -1.593 1.944 1.00 0.00 O ATOM 294 CB ARG A 24 6.547 1.212 1.213 1.00 0.00 C ATOM 295 CG ARG A 24 6.937 1.168 2.683 1.00 0.00 C ATOM 296 CD ARG A 24 7.674 2.436 3.096 1.00 0.00 C ATOM 297 NE ARG A 24 8.721 2.802 2.132 1.00 0.00 N ATOM 298 CZ ARG A 24 9.769 2.027 1.819 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.012 0.910 2.491 1.00 0.00 N ATOM 300 NH2 ARG A 24 10.595 2.384 0.845 1.00 0.00 N ATOM 0 H ARG A 24 4.798 -0.432 2.124 1.00 0.00 H new ATOM 0 HA ARG A 24 6.060 0.027 -0.475 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.370 1.649 0.648 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.693 1.880 1.100 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.043 1.048 3.296 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.570 0.300 2.868 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.962 3.256 3.187 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.121 2.292 4.080 1.00 0.00 H new ATOM 0 HE ARG A 24 8.645 3.708 1.669 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.398 0.631 3.256 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.813 0.329 2.243 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.434 3.251 0.332 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.392 1.792 0.609 1.00 0.00 H new ATOM 314 N ASP A 25 7.972 -1.542 -0.266 1.00 0.00 N ATOM 315 CA ASP A 25 9.049 -2.535 -0.207 1.00 0.00 C ATOM 316 C ASP A 25 8.522 -3.842 0.387 1.00 0.00 C ATOM 317 O ASP A 25 9.259 -4.598 1.020 1.00 0.00 O ATOM 318 CB ASP A 25 10.236 -2.023 0.626 1.00 0.00 C ATOM 319 CG ASP A 25 10.877 -0.768 0.060 1.00 0.00 C ATOM 320 OD1 ASP A 25 10.494 -0.338 -1.046 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.756 -0.190 0.743 1.00 0.00 O ATOM 0 H ASP A 25 7.787 -1.184 -1.203 1.00 0.00 H new ATOM 0 HA ASP A 25 9.400 -2.713 -1.223 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.896 -1.821 1.642 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.989 -2.808 0.691 1.00 0.00 H new ATOM 326 N GLY A 26 7.228 -4.093 0.185 1.00 0.00 N ATOM 327 CA GLY A 26 6.601 -5.292 0.706 1.00 0.00 C ATOM 328 C GLY A 26 6.279 -5.182 2.186 1.00 0.00 C ATOM 329 O GLY A 26 5.950 -6.174 2.834 1.00 0.00 O ATOM 0 H GLY A 26 6.601 -3.479 -0.335 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.684 -5.489 0.151 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.261 -6.144 0.543 1.00 0.00 H new ATOM 333 N LEU A 27 6.372 -3.972 2.723 1.00 0.00 N ATOM 334 CA LEU A 27 6.089 -3.738 4.132 1.00 0.00 C ATOM 335 C LEU A 27 4.845 -2.868 4.295 1.00 0.00 C ATOM 336 O LEU A 27 4.744 -1.788 3.701 1.00 0.00 O ATOM 337 CB LEU A 27 7.288 -3.067 4.808 1.00 0.00 C ATOM 338 CG LEU A 27 8.594 -3.865 4.766 1.00 0.00 C ATOM 339 CD1 LEU A 27 9.730 -3.056 5.371 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.435 -5.189 5.500 1.00 0.00 C ATOM 0 H LEU A 27 6.642 -3.137 2.203 1.00 0.00 H new ATOM 0 HA LEU A 27 5.904 -4.701 4.609 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.457 -2.100 4.334 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.034 -2.872 5.850 1.00 0.00 H new ATOM 0 HG LEU A 27 8.835 -4.076 3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.651 -3.638 5.333 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.860 -2.133 4.806 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.494 -2.817 6.408 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.373 -5.742 5.460 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.170 -4.999 6.540 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.647 -5.775 5.027 1.00 0.00 H new ATOM 352 N PRO A 28 3.878 -3.325 5.107 1.00 0.00 N ATOM 353 CA PRO A 28 2.628 -2.599 5.359 1.00 0.00 C ATOM 354 C PRO A 28 2.821 -1.396 6.282 1.00 0.00 C ATOM 355 O PRO A 28 2.121 -1.243 7.282 1.00 0.00 O ATOM 356 CB PRO A 28 1.738 -3.652 6.018 1.00 0.00 C ATOM 357 CG PRO A 28 2.688 -4.576 6.698 1.00 0.00 C ATOM 358 CD PRO A 28 3.930 -4.604 5.845 1.00 0.00 C ATOM 0 HA PRO A 28 2.209 -2.179 4.445 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.048 -3.199 6.730 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.133 -4.178 5.279 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.916 -4.228 7.706 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.259 -5.574 6.794 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.832 -4.679 6.453 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.931 -5.458 5.167 1.00 0.00 H new ATOM 366 N VAL A 29 3.776 -0.550 5.935 1.00 0.00 N ATOM 367 CA VAL A 29 4.077 0.638 6.718 1.00 0.00 C ATOM 368 C VAL A 29 3.212 1.804 6.259 1.00 0.00 C ATOM 369 O VAL A 29 2.931 2.729 7.017 1.00 0.00 O ATOM 370 CB VAL A 29 5.571 1.021 6.605 1.00 0.00 C ATOM 371 CG1 VAL A 29 5.911 2.188 7.523 1.00 0.00 C ATOM 372 CG2 VAL A 29 6.456 -0.176 6.918 1.00 0.00 C ATOM 0 H VAL A 29 4.362 -0.665 5.108 1.00 0.00 H new ATOM 0 HA VAL A 29 3.859 0.413 7.762 1.00 0.00 H new ATOM 0 HB VAL A 29 5.759 1.334 5.578 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.968 2.435 7.422 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.308 3.054 7.249 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.700 1.912 8.556 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.503 0.114 6.833 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.256 -0.521 7.932 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.244 -0.980 6.213 1.00 0.00 H new TER 382 VAL A 29