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 148:sc= 0.943 USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0.826 USER MOD Single : A 1 CYS N :NH3+ 141:sc= 0.264 (180deg=0.0293) USER MOD Single : A 4 THR OG1 : rot 34:sc= 0.346 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 78:sc= 1.1 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.229 2.878 4.554 1.00 0.00 N ATOM 2 CA CYS A 1 2.139 3.794 4.241 1.00 0.00 C ATOM 3 C CYS A 1 0.915 3.463 5.091 1.00 0.00 C ATOM 4 O CYS A 1 0.217 4.354 5.569 1.00 0.00 O ATOM 5 CB CYS A 1 1.801 3.728 2.750 1.00 0.00 C ATOM 6 SG CYS A 1 3.220 4.092 1.661 1.00 0.00 S ATOM 0 H3 CYS A 1 3.731 2.624 3.679 1.00 0.00 H new ATOM 0 HA CYS A 1 2.454 4.811 4.473 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.420 2.734 2.516 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.999 4.435 2.536 1.00 0.00 H new ATOM 11 N GLY A 2 0.682 2.166 5.287 1.00 0.00 N ATOM 12 CA GLY A 2 -0.439 1.709 6.093 1.00 0.00 C ATOM 13 C GLY A 2 -1.784 2.131 5.535 1.00 0.00 C ATOM 14 O GLY A 2 -2.714 2.415 6.287 1.00 0.00 O ATOM 0 H GLY A 2 1.256 1.418 4.898 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.407 0.622 6.165 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.334 2.099 7.105 1.00 0.00 H new ATOM 18 N GLU A 3 -1.890 2.163 4.216 1.00 0.00 N ATOM 19 CA GLU A 3 -3.129 2.550 3.564 1.00 0.00 C ATOM 20 C GLU A 3 -3.704 1.388 2.768 1.00 0.00 C ATOM 21 O GLU A 3 -2.964 0.546 2.251 1.00 0.00 O ATOM 22 CB GLU A 3 -2.903 3.747 2.647 1.00 0.00 C ATOM 23 CG GLU A 3 -1.838 3.509 1.595 1.00 0.00 C ATOM 24 CD GLU A 3 -1.854 4.564 0.518 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.879 4.685 -0.176 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.846 5.274 0.365 1.00 0.00 O ATOM 0 H GLU A 3 -1.132 1.925 3.576 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.843 2.831 4.338 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.841 3.998 2.153 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.620 4.609 3.251 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.857 3.493 2.071 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.989 2.529 1.143 1.00 0.00 H new ATOM 33 N THR A 4 -5.020 1.343 2.680 1.00 0.00 N ATOM 34 CA THR A 4 -5.701 0.291 1.954 1.00 0.00 C ATOM 35 C THR A 4 -5.983 0.709 0.511 1.00 0.00 C ATOM 36 O THR A 4 -6.723 1.664 0.270 1.00 0.00 O ATOM 37 CB THR A 4 -7.029 -0.064 2.647 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.797 1.130 2.858 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.784 -0.752 3.983 1.00 0.00 C ATOM 0 H THR A 4 -5.642 2.030 3.107 1.00 0.00 H new ATOM 0 HA THR A 4 -5.047 -0.581 1.946 1.00 0.00 H new ATOM 0 HB THR A 4 -7.578 -0.750 2.002 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.644 1.753 2.117 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.740 -0.991 4.450 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.219 -1.670 3.821 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.217 -0.088 4.636 1.00 0.00 H new ATOM 47 N CYS A 5 -5.414 -0.013 -0.446 1.00 0.00 N ATOM 48 CA CYS A 5 -5.632 0.294 -1.855 1.00 0.00 C ATOM 49 C CYS A 5 -6.857 -0.442 -2.378 1.00 0.00 C ATOM 50 O CYS A 5 -6.768 -1.263 -3.288 1.00 0.00 O ATOM 51 CB CYS A 5 -4.400 -0.046 -2.700 1.00 0.00 C ATOM 52 SG CYS A 5 -3.775 -1.749 -2.499 1.00 0.00 S ATOM 0 H CYS A 5 -4.802 -0.811 -0.275 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.806 1.367 -1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.643 0.115 -3.750 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.601 0.651 -2.447 1.00 0.00 H new ATOM 57 N PHE A 6 -8.008 -0.133 -1.787 1.00 0.00 N ATOM 58 CA PHE A 6 -9.268 -0.751 -2.178 1.00 0.00 C ATOM 59 C PHE A 6 -9.507 -0.562 -3.674 1.00 0.00 C ATOM 60 O PHE A 6 -9.944 -1.482 -4.366 1.00 0.00 O ATOM 61 CB PHE A 6 -10.422 -0.139 -1.376 1.00 0.00 C ATOM 62 CG PHE A 6 -11.759 -0.771 -1.646 1.00 0.00 C ATOM 63 CD1 PHE A 6 -11.936 -2.139 -1.517 1.00 0.00 C ATOM 64 CD2 PHE A 6 -12.841 0.008 -2.025 1.00 0.00 C ATOM 65 CE1 PHE A 6 -13.166 -2.719 -1.762 1.00 0.00 C ATOM 66 CE2 PHE A 6 -14.075 -0.567 -2.271 1.00 0.00 C ATOM 67 CZ PHE A 6 -14.236 -1.933 -2.139 1.00 0.00 C ATOM 0 H PHE A 6 -8.092 0.546 -1.031 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.218 -1.819 -1.966 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.198 -0.227 -0.313 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.483 0.926 -1.602 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.103 -2.759 -1.221 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.719 1.076 -2.129 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.290 -3.787 -1.659 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.911 0.050 -2.566 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.198 -2.385 -2.331 1.00 0.00 H new ATOM 77 N GLY A 7 -9.200 0.632 -4.167 1.00 0.00 N ATOM 78 CA GLY A 7 -9.372 0.921 -5.577 1.00 0.00 C ATOM 79 C GLY A 7 -8.118 0.649 -6.390 1.00 0.00 C ATOM 80 O GLY A 7 -7.946 1.204 -7.473 1.00 0.00 O ATOM 0 H GLY A 7 -8.834 1.407 -3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.192 0.319 -5.969 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.658 1.966 -5.697 1.00 0.00 H new ATOM 84 N GLY A 8 -7.245 -0.212 -5.874 1.00 0.00 N ATOM 85 CA GLY A 8 -6.016 -0.554 -6.577 1.00 0.00 C ATOM 86 C GLY A 8 -4.939 0.517 -6.494 1.00 0.00 C ATOM 87 O GLY A 8 -3.752 0.206 -6.439 1.00 0.00 O ATOM 0 H GLY A 8 -7.366 -0.682 -4.977 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.622 -1.484 -6.168 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.249 -0.741 -7.625 1.00 0.00 H new ATOM 91 N THR A 9 -5.342 1.776 -6.507 1.00 0.00 N ATOM 92 CA THR A 9 -4.396 2.878 -6.452 1.00 0.00 C ATOM 93 C THR A 9 -4.090 3.280 -5.010 1.00 0.00 C ATOM 94 O THR A 9 -4.947 3.177 -4.131 1.00 0.00 O ATOM 95 CB THR A 9 -4.938 4.100 -7.211 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.682 3.664 -8.355 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.805 5.011 -7.662 1.00 0.00 C ATOM 0 H THR A 9 -6.320 2.061 -6.555 1.00 0.00 H new ATOM 0 HA THR A 9 -3.476 2.534 -6.924 1.00 0.00 H new ATOM 0 HB THR A 9 -5.585 4.661 -6.537 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.028 4.444 -8.837 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.217 5.867 -8.196 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.250 5.360 -6.791 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.136 4.460 -8.322 1.00 0.00 H new ATOM 105 N CYS A 10 -2.870 3.746 -4.790 1.00 0.00 N ATOM 106 CA CYS A 10 -2.430 4.190 -3.473 1.00 0.00 C ATOM 107 C CYS A 10 -2.293 5.706 -3.467 1.00 0.00 C ATOM 108 O CYS A 10 -2.063 6.318 -4.512 1.00 0.00 O ATOM 109 CB CYS A 10 -1.093 3.543 -3.094 1.00 0.00 C ATOM 110 SG CYS A 10 -1.102 1.718 -3.156 1.00 0.00 S ATOM 0 H CYS A 10 -2.158 3.828 -5.516 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.175 3.886 -2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.319 3.915 -3.765 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.821 3.860 -2.087 1.00 0.00 H new ATOM 115 N ASN A 11 -2.435 6.301 -2.297 1.00 0.00 N ATOM 116 CA ASN A 11 -2.328 7.744 -2.146 1.00 0.00 C ATOM 117 C ASN A 11 -0.875 8.142 -1.916 1.00 0.00 C ATOM 118 O ASN A 11 -0.449 9.241 -2.274 1.00 0.00 O ATOM 119 CB ASN A 11 -3.193 8.213 -0.970 1.00 0.00 C ATOM 120 CG ASN A 11 -3.109 9.709 -0.733 1.00 0.00 C ATOM 121 OD1 ASN A 11 -3.531 10.511 -1.564 1.00 0.00 O ATOM 122 ND2 ASN A 11 -2.561 10.096 0.411 1.00 0.00 N ATOM 0 H ASN A 11 -2.627 5.803 -1.428 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.682 8.221 -3.060 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.231 7.938 -1.157 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.882 7.689 -0.066 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.478 11.090 0.626 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.222 9.400 1.075 1.00 0.00 H new ATOM 129 N THR A 12 -0.119 7.242 -1.309 1.00 0.00 N ATOM 130 CA THR A 12 1.277 7.496 -1.019 1.00 0.00 C ATOM 131 C THR A 12 2.186 6.779 -2.014 1.00 0.00 C ATOM 132 O THR A 12 2.185 5.547 -2.105 1.00 0.00 O ATOM 133 CB THR A 12 1.623 7.022 0.402 1.00 0.00 C ATOM 134 OG1 THR A 12 0.566 7.376 1.301 1.00 0.00 O ATOM 135 CG2 THR A 12 2.930 7.634 0.875 1.00 0.00 C ATOM 0 H THR A 12 -0.453 6.327 -1.008 1.00 0.00 H new ATOM 0 HA THR A 12 1.439 8.571 -1.100 1.00 0.00 H new ATOM 0 HB THR A 12 1.739 5.938 0.385 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.176 6.744 1.199 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.152 7.283 1.883 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.735 7.338 0.202 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.842 8.720 0.880 1.00 0.00 H new ATOM 143 N PRO A 13 2.982 7.544 -2.775 1.00 0.00 N ATOM 144 CA PRO A 13 3.904 6.990 -3.762 1.00 0.00 C ATOM 145 C PRO A 13 5.049 6.236 -3.102 1.00 0.00 C ATOM 146 O PRO A 13 5.612 6.685 -2.103 1.00 0.00 O ATOM 147 CB PRO A 13 4.431 8.218 -4.519 1.00 0.00 C ATOM 148 CG PRO A 13 3.550 9.351 -4.107 1.00 0.00 C ATOM 149 CD PRO A 13 3.048 9.009 -2.735 1.00 0.00 C ATOM 0 HA PRO A 13 3.413 6.267 -4.414 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.472 8.418 -4.265 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.390 8.061 -5.597 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.102 10.291 -4.097 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.722 9.475 -4.805 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.723 9.363 -1.956 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.073 9.454 -2.538 1.00 0.00 H new ATOM 157 N GLY A 14 5.378 5.084 -3.656 1.00 0.00 N ATOM 158 CA GLY A 14 6.435 4.276 -3.109 1.00 0.00 C ATOM 159 C GLY A 14 5.911 2.943 -2.635 1.00 0.00 C ATOM 160 O GLY A 14 6.603 1.931 -2.714 1.00 0.00 O ATOM 0 H GLY A 14 4.926 4.693 -4.482 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.205 4.120 -3.864 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.906 4.801 -2.278 1.00 0.00 H new ATOM 164 N CYS A 15 4.677 2.943 -2.159 1.00 0.00 N ATOM 165 CA CYS A 15 4.047 1.720 -1.689 1.00 0.00 C ATOM 166 C CYS A 15 3.324 1.025 -2.831 1.00 0.00 C ATOM 167 O CYS A 15 2.559 1.648 -3.568 1.00 0.00 O ATOM 168 CB CYS A 15 3.075 2.010 -0.543 1.00 0.00 C ATOM 169 SG CYS A 15 3.883 2.267 1.071 1.00 0.00 S ATOM 0 H CYS A 15 4.092 3.775 -2.088 1.00 0.00 H new ATOM 0 HA CYS A 15 4.828 1.059 -1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.492 2.897 -0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.373 1.181 -0.458 1.00 0.00 H new ATOM 174 N SER A 16 3.565 -0.265 -2.967 1.00 0.00 N ATOM 175 CA SER A 16 2.938 -1.054 -4.005 1.00 0.00 C ATOM 176 C SER A 16 1.629 -1.616 -3.483 1.00 0.00 C ATOM 177 O SER A 16 1.562 -2.084 -2.343 1.00 0.00 O ATOM 178 CB SER A 16 3.873 -2.183 -4.439 1.00 0.00 C ATOM 179 OG SER A 16 5.155 -1.676 -4.770 1.00 0.00 O ATOM 0 H SER A 16 4.197 -0.791 -2.364 1.00 0.00 H new ATOM 0 HA SER A 16 2.735 -0.426 -4.872 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.963 -2.916 -3.637 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.449 -2.702 -5.299 1.00 0.00 H new ATOM 0 HG SER A 16 5.738 -2.415 -5.043 1.00 0.00 H new ATOM 185 N CYS A 17 0.586 -1.555 -4.292 1.00 0.00 N ATOM 186 CA CYS A 17 -0.704 -2.056 -3.866 1.00 0.00 C ATOM 187 C CYS A 17 -0.677 -3.562 -3.708 1.00 0.00 C ATOM 188 O CYS A 17 -0.521 -4.311 -4.670 1.00 0.00 O ATOM 189 CB CYS A 17 -1.812 -1.661 -4.835 1.00 0.00 C ATOM 190 SG CYS A 17 -3.448 -2.358 -4.411 1.00 0.00 S ATOM 0 H CYS A 17 0.608 -1.168 -5.236 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.917 -1.600 -2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.887 -0.574 -4.863 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.538 -1.987 -5.838 1.00 0.00 H new ATOM 195 N THR A 18 -0.864 -3.981 -2.482 1.00 0.00 N ATOM 196 CA THR A 18 -0.912 -5.377 -2.128 1.00 0.00 C ATOM 197 C THR A 18 -2.287 -5.621 -1.544 1.00 0.00 C ATOM 198 O THR A 18 -2.432 -5.822 -0.338 1.00 0.00 O ATOM 199 CB THR A 18 0.181 -5.733 -1.104 1.00 0.00 C ATOM 200 OG1 THR A 18 1.389 -5.037 -1.440 1.00 0.00 O ATOM 201 CG2 THR A 18 0.445 -7.232 -1.083 1.00 0.00 C ATOM 0 H THR A 18 -0.989 -3.352 -1.689 1.00 0.00 H new ATOM 0 HA THR A 18 -0.733 -6.003 -3.002 1.00 0.00 H new ATOM 0 HB THR A 18 -0.161 -5.433 -0.113 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.881 -4.821 -0.620 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.221 -7.455 -0.351 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.470 -7.759 -0.813 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.773 -7.557 -2.070 1.00 0.00 H new ATOM 209 N TRP A 19 -3.287 -5.496 -2.424 1.00 0.00 N ATOM 210 CA TRP A 19 -4.704 -5.608 -2.078 1.00 0.00 C ATOM 211 C TRP A 19 -4.943 -6.494 -0.857 1.00 0.00 C ATOM 212 O TRP A 19 -4.509 -7.646 -0.812 1.00 0.00 O ATOM 213 CB TRP A 19 -5.502 -6.142 -3.271 1.00 0.00 C ATOM 214 CG TRP A 19 -6.860 -5.518 -3.400 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.220 -4.505 -4.242 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.032 -5.843 -2.643 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.548 -4.195 -4.067 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.067 -5.002 -3.089 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.307 -6.770 -1.635 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.353 -5.060 -2.561 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -9.581 -6.825 -1.108 1.00 0.00 C ATOM 222 CH2 TRP A 19 -10.592 -5.976 -1.573 1.00 0.00 C ATOM 0 H TRP A 19 -3.128 -5.311 -3.414 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.047 -4.605 -1.824 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.938 -5.963 -4.187 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.613 -7.222 -3.172 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.558 -4.018 -4.943 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.063 -3.481 -4.582 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -7.535 -7.433 -1.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.134 -4.406 -2.918 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -9.802 -7.534 -0.324 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.580 -6.045 -1.143 1.00 0.00 H new ATOM 233 N PRO A 20 -5.626 -5.948 0.161 1.00 0.00 N ATOM 234 CA PRO A 20 -6.157 -4.589 0.144 1.00 0.00 C ATOM 235 C PRO A 20 -5.289 -3.557 0.872 1.00 0.00 C ATOM 236 O PRO A 20 -5.827 -2.634 1.476 1.00 0.00 O ATOM 237 CB PRO A 20 -7.463 -4.787 0.906 1.00 0.00 C ATOM 238 CG PRO A 20 -7.152 -5.834 1.934 1.00 0.00 C ATOM 239 CD PRO A 20 -5.966 -6.624 1.419 1.00 0.00 C ATOM 0 HA PRO A 20 -6.233 -4.191 -0.868 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.793 -3.859 1.374 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.264 -5.111 0.241 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.921 -5.374 2.895 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.011 -6.487 2.091 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.134 -6.604 2.123 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.221 -7.671 1.256 1.00 0.00 H new ATOM 247 N ILE A 21 -3.963 -3.697 0.840 1.00 0.00 N ATOM 248 CA ILE A 21 -3.096 -2.749 1.540 1.00 0.00 C ATOM 249 C ILE A 21 -1.814 -2.439 0.759 1.00 0.00 C ATOM 250 O ILE A 21 -1.160 -3.327 0.227 1.00 0.00 O ATOM 251 CB ILE A 21 -2.708 -3.273 2.947 1.00 0.00 C ATOM 252 CG1 ILE A 21 -1.986 -4.622 2.846 1.00 0.00 C ATOM 253 CG2 ILE A 21 -3.943 -3.398 3.834 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.470 -5.141 4.172 1.00 0.00 C ATOM 0 H ILE A 21 -3.473 -4.443 0.347 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.675 -1.830 1.635 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.027 -2.552 3.400 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.668 -5.357 2.419 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.149 -4.525 2.154 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.649 -3.767 4.817 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.416 -2.421 3.940 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.648 -4.095 3.380 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.972 -6.098 4.019 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.762 -4.426 4.592 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.304 -5.272 4.861 1.00 0.00 H new ATOM 266 N CYS A 22 -1.457 -1.168 0.710 1.00 0.00 N ATOM 267 CA CYS A 22 -0.243 -0.734 0.017 1.00 0.00 C ATOM 268 C CYS A 22 0.973 -0.926 0.913 1.00 0.00 C ATOM 269 O CYS A 22 0.971 -0.523 2.080 1.00 0.00 O ATOM 270 CB CYS A 22 -0.332 0.735 -0.387 1.00 0.00 C ATOM 271 SG CYS A 22 -1.820 1.164 -1.338 1.00 0.00 S ATOM 0 H CYS A 22 -1.988 -0.411 1.141 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.143 -1.343 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.301 1.349 0.513 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.548 0.991 -0.977 1.00 0.00 H new ATOM 276 N THR A 23 2.007 -1.531 0.360 1.00 0.00 N ATOM 277 CA THR A 23 3.238 -1.781 1.086 1.00 0.00 C ATOM 278 C THR A 23 4.437 -1.598 0.164 1.00 0.00 C ATOM 279 O THR A 23 4.424 -2.065 -0.974 1.00 0.00 O ATOM 280 CB THR A 23 3.279 -3.215 1.660 1.00 0.00 C ATOM 281 OG1 THR A 23 3.120 -4.175 0.609 1.00 0.00 O ATOM 282 CG2 THR A 23 2.207 -3.433 2.718 1.00 0.00 C ATOM 0 H THR A 23 2.018 -1.863 -0.604 1.00 0.00 H new ATOM 0 HA THR A 23 3.277 -1.068 1.909 1.00 0.00 H new ATOM 0 HB THR A 23 4.252 -3.347 2.134 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.149 -5.080 0.985 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.271 -4.454 3.096 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.358 -2.732 3.539 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.223 -3.269 2.278 1.00 0.00 H new ATOM 290 N ARG A 24 5.481 -0.941 0.643 1.00 0.00 N ATOM 291 CA ARG A 24 6.662 -0.762 -0.167 1.00 0.00 C ATOM 292 C ARG A 24 7.639 -1.876 0.168 1.00 0.00 C ATOM 293 O ARG A 24 8.009 -2.050 1.328 1.00 0.00 O ATOM 294 CB ARG A 24 7.292 0.616 0.047 1.00 0.00 C ATOM 295 CG ARG A 24 7.950 0.827 1.401 1.00 0.00 C ATOM 296 CD ARG A 24 8.971 1.959 1.344 1.00 0.00 C ATOM 297 NE ARG A 24 9.860 1.839 0.181 1.00 0.00 N ATOM 298 CZ ARG A 24 10.696 0.814 -0.036 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.880 -0.121 0.889 1.00 0.00 N ATOM 300 NH2 ARG A 24 11.371 0.732 -1.174 1.00 0.00 N ATOM 0 H ARG A 24 5.530 -0.530 1.575 1.00 0.00 H new ATOM 0 HA ARG A 24 6.391 -0.811 -1.222 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.038 0.781 -0.731 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.520 1.374 -0.086 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.189 1.056 2.147 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.440 -0.093 1.718 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.450 2.916 1.305 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.566 1.957 2.257 1.00 0.00 H new ATOM 0 HE ARG A 24 9.840 2.589 -0.510 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.382 -0.064 1.777 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.519 -0.896 0.711 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.255 1.451 -1.889 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.006 -0.050 -1.335 1.00 0.00 H new ATOM 314 N ASP A 25 8.015 -2.647 -0.840 1.00 0.00 N ATOM 315 CA ASP A 25 8.920 -3.787 -0.659 1.00 0.00 C ATOM 316 C ASP A 25 8.329 -4.760 0.364 1.00 0.00 C ATOM 317 O ASP A 25 9.054 -5.445 1.082 1.00 0.00 O ATOM 318 CB ASP A 25 10.312 -3.330 -0.196 1.00 0.00 C ATOM 319 CG ASP A 25 11.019 -2.439 -1.201 1.00 0.00 C ATOM 320 OD1 ASP A 25 10.497 -2.259 -2.318 1.00 0.00 O ATOM 321 OD2 ASP A 25 12.093 -1.894 -0.856 1.00 0.00 O ATOM 0 H ASP A 25 7.708 -2.508 -1.803 1.00 0.00 H new ATOM 0 HA ASP A 25 9.031 -4.286 -1.622 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.215 -2.794 0.748 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.929 -4.208 -0.003 1.00 0.00 H new ATOM 326 N GLY A 26 6.998 -4.799 0.426 1.00 0.00 N ATOM 327 CA GLY A 26 6.313 -5.671 1.365 1.00 0.00 C ATOM 328 C GLY A 26 6.221 -5.073 2.760 1.00 0.00 C ATOM 329 O GLY A 26 5.704 -5.705 3.680 1.00 0.00 O ATOM 0 H GLY A 26 6.381 -4.238 -0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.309 -5.878 0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.837 -6.625 1.417 1.00 0.00 H new ATOM 333 N LEU A 27 6.725 -3.856 2.922 1.00 0.00 N ATOM 334 CA LEU A 27 6.697 -3.184 4.213 1.00 0.00 C ATOM 335 C LEU A 27 5.537 -2.195 4.296 1.00 0.00 C ATOM 336 O LEU A 27 5.415 -1.283 3.469 1.00 0.00 O ATOM 337 CB LEU A 27 8.020 -2.454 4.462 1.00 0.00 C ATOM 338 CG LEU A 27 9.266 -3.342 4.468 1.00 0.00 C ATOM 339 CD1 LEU A 27 10.520 -2.496 4.623 1.00 0.00 C ATOM 340 CD2 LEU A 27 9.180 -4.376 5.583 1.00 0.00 C ATOM 0 H LEU A 27 7.158 -3.315 2.174 1.00 0.00 H new ATOM 0 HA LEU A 27 6.556 -3.944 4.981 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.143 -1.689 3.696 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.957 -1.939 5.420 1.00 0.00 H new ATOM 0 HG LEU A 27 9.319 -3.868 3.515 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.397 -3.143 4.625 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.590 -1.793 3.793 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.473 -1.945 5.562 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.075 -4.998 5.572 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.103 -3.869 6.545 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.301 -5.002 5.432 1.00 0.00 H new ATOM 352 N PRO A 28 4.670 -2.359 5.306 1.00 0.00 N ATOM 353 CA PRO A 28 3.514 -1.487 5.521 1.00 0.00 C ATOM 354 C PRO A 28 3.909 -0.152 6.146 1.00 0.00 C ATOM 355 O PRO A 28 3.611 0.118 7.307 1.00 0.00 O ATOM 356 CB PRO A 28 2.638 -2.299 6.474 1.00 0.00 C ATOM 357 CG PRO A 28 3.597 -3.136 7.250 1.00 0.00 C ATOM 358 CD PRO A 28 4.756 -3.421 6.328 1.00 0.00 C ATOM 0 HA PRO A 28 3.014 -1.222 4.589 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.059 -1.649 7.130 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.926 -2.917 5.927 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.933 -2.613 8.145 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.126 -4.062 7.579 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.707 -3.387 6.860 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.676 -4.412 5.881 1.00 0.00 H new ATOM 366 N VAL A 29 4.592 0.674 5.368 1.00 0.00 N ATOM 367 CA VAL A 29 5.041 1.973 5.845 1.00 0.00 C ATOM 368 C VAL A 29 3.950 3.013 5.648 1.00 0.00 C ATOM 369 O VAL A 29 3.761 3.901 6.475 1.00 0.00 O ATOM 370 CB VAL A 29 6.327 2.427 5.115 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.834 3.749 5.672 1.00 0.00 C ATOM 372 CG2 VAL A 29 7.405 1.357 5.212 1.00 0.00 C ATOM 0 H VAL A 29 4.848 0.467 4.402 1.00 0.00 H new ATOM 0 HA VAL A 29 5.264 1.876 6.908 1.00 0.00 H new ATOM 0 HB VAL A 29 6.082 2.576 4.063 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.739 4.045 5.141 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.070 4.516 5.542 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.057 3.635 6.733 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.301 1.695 4.692 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.641 1.172 6.260 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.046 0.436 4.753 1.00 0.00 H new