USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 195 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 30 CYS SG : rot -89:sc= 0.481 USER MOD Set 1.2: A 33 CYS SG : rot -109:sc= 1.38 USER MOD Set 1.3: A 38 HIS : no HE2:sc= -0.018 K(o=3,f=-1.4) USER MOD Set 1.4: A 43 CYS SG : rot 8:sc= 1.18 USER MOD Set 2.1: A 28 GLN : amide:sc= 1.38 K(o=3.5,f=-6.1!) USER MOD Set 2.2: A 32 LYS NZ :NH3+ 178:sc= 2.15 (180deg=1.1) USER MOD Single : A 35 LYS NZ :NH3+ 179:sc= 1.29 (180deg=1.28) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -172:sc= 0.879 (180deg=0.849) USER MOD Single : A 47 GLN : amide:sc= 0.891 K(o=0.89,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -6.295 3.217 0.790 1.00 0.00 N ATOM 28 CA ALA A 24 -5.144 4.035 0.391 1.00 0.00 C ATOM 29 C ALA A 24 -4.198 4.285 1.589 1.00 0.00 C ATOM 30 O ALA A 24 -4.635 4.165 2.741 1.00 0.00 O ATOM 31 CB ALA A 24 -5.703 5.376 -0.128 1.00 0.00 C ATOM 0 HA ALA A 24 -4.565 3.523 -0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.879 6.019 -0.437 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.358 5.192 -0.979 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.268 5.866 0.665 1.00 0.00 H new ATOM 37 N PRO A 25 -2.952 4.759 1.365 1.00 0.00 N ATOM 38 CA PRO A 25 -2.064 5.218 2.443 1.00 0.00 C ATOM 39 C PRO A 25 -2.683 6.312 3.333 1.00 0.00 C ATOM 40 O PRO A 25 -2.332 6.406 4.509 1.00 0.00 O ATOM 41 CB PRO A 25 -0.766 5.680 1.767 1.00 0.00 C ATOM 42 CG PRO A 25 -1.141 5.866 0.298 1.00 0.00 C ATOM 43 CD PRO A 25 -2.272 4.865 0.080 1.00 0.00 C ATOM 0 HA PRO A 25 -1.877 4.401 3.140 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -0.401 6.610 2.204 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.026 4.941 1.883 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.466 6.886 0.094 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.295 5.663 -0.359 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.954 5.207 -0.698 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.884 3.898 -0.239 1.00 0.00 H new ATOM 51 N ARG A 26 -3.673 7.064 2.825 1.00 0.00 N ATOM 52 CA ARG A 26 -4.510 8.040 3.558 1.00 0.00 C ATOM 53 C ARG A 26 -5.062 7.534 4.904 1.00 0.00 C ATOM 54 O ARG A 26 -5.225 8.350 5.813 1.00 0.00 O ATOM 55 CB ARG A 26 -5.641 8.488 2.607 1.00 0.00 C ATOM 56 CG ARG A 26 -6.637 9.545 3.124 1.00 0.00 C ATOM 57 CD ARG A 26 -6.034 10.925 3.429 1.00 0.00 C ATOM 58 NE ARG A 26 -5.370 10.968 4.745 1.00 0.00 N ATOM 59 CZ ARG A 26 -4.804 12.008 5.324 1.00 0.00 C ATOM 60 NH1 ARG A 26 -4.768 13.183 4.761 1.00 0.00 N ATOM 61 NH2 ARG A 26 -4.257 11.879 6.497 1.00 0.00 N ATOM 0 H ARG A 26 -3.928 7.008 1.839 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.877 8.880 3.844 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -5.181 8.877 1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.210 7.603 2.322 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.427 9.668 2.383 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.107 9.164 4.031 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.314 11.184 2.653 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.821 11.678 3.397 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.346 10.092 5.267 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.187 13.321 3.841 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.321 13.965 5.240 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.266 10.974 6.967 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.819 12.683 6.946 1.00 0.00 H new ATOM 75 N ARG A 27 -5.317 6.225 5.059 1.00 0.00 N ATOM 76 CA ARG A 27 -5.898 5.624 6.285 1.00 0.00 C ATOM 77 C ARG A 27 -4.978 4.641 7.026 1.00 0.00 C ATOM 78 O ARG A 27 -5.370 4.110 8.064 1.00 0.00 O ATOM 79 CB ARG A 27 -7.287 5.031 5.957 1.00 0.00 C ATOM 80 CG ARG A 27 -7.279 3.688 5.195 1.00 0.00 C ATOM 81 CD ARG A 27 -7.561 2.487 6.113 1.00 0.00 C ATOM 82 NE ARG A 27 -7.472 1.212 5.379 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.442 0.506 4.836 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.692 0.858 4.846 1.00 0.00 N ATOM 85 NH2 ARG A 27 -8.134 -0.582 4.205 1.00 0.00 N ATOM 0 H ARG A 27 -5.125 5.539 4.329 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.017 6.429 7.010 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.833 4.895 6.890 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.842 5.760 5.366 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.027 3.719 4.403 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.311 3.553 4.713 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.849 2.483 6.938 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.554 2.588 6.550 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.534 0.825 5.278 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.973 1.730 5.294 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.393 0.262 4.405 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.159 -0.874 4.138 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.866 -1.147 3.775 1.00 0.00 H new ATOM 99 N GLN A 28 -3.775 4.387 6.502 1.00 0.00 N ATOM 100 CA GLN A 28 -2.906 3.274 6.930 1.00 0.00 C ATOM 101 C GLN A 28 -1.398 3.614 6.955 1.00 0.00 C ATOM 102 O GLN A 28 -0.606 2.834 7.492 1.00 0.00 O ATOM 103 CB GLN A 28 -3.213 2.092 5.979 1.00 0.00 C ATOM 104 CG GLN A 28 -2.502 0.758 6.269 1.00 0.00 C ATOM 105 CD GLN A 28 -2.788 0.209 7.664 1.00 0.00 C ATOM 106 OE1 GLN A 28 -3.713 -0.564 7.872 1.00 0.00 O ATOM 107 NE2 GLN A 28 -1.998 0.559 8.655 1.00 0.00 N ATOM 0 H GLN A 28 -3.367 4.953 5.758 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.126 3.028 7.969 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.288 1.914 5.997 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.958 2.398 4.965 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.810 0.022 5.527 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.427 0.895 6.154 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.225 1.203 8.488 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.158 0.186 9.591 1.00 0.00 H new ATOM 116 N GLY A 29 -0.974 4.727 6.345 1.00 0.00 N ATOM 117 CA GLY A 29 0.436 5.024 6.041 1.00 0.00 C ATOM 118 C GLY A 29 1.149 3.918 5.244 1.00 0.00 C ATOM 119 O GLY A 29 2.372 3.808 5.319 1.00 0.00 O ATOM 0 H GLY A 29 -1.612 5.463 6.042 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.487 5.955 5.477 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.972 5.188 6.976 1.00 0.00 H new ATOM 123 N CYS A 30 0.375 3.060 4.562 1.00 0.00 N ATOM 124 CA CYS A 30 0.750 1.759 3.999 1.00 0.00 C ATOM 125 C CYS A 30 1.665 0.874 4.886 1.00 0.00 C ATOM 126 O CYS A 30 2.352 -0.011 4.377 1.00 0.00 O ATOM 127 CB CYS A 30 1.259 1.979 2.562 1.00 0.00 C ATOM 128 SG CYS A 30 -0.146 2.047 1.420 1.00 0.00 S ATOM 0 H CYS A 30 -0.604 3.277 4.377 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.146 1.139 3.968 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.830 2.905 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.933 1.171 2.277 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.429 0.847 1.009 1.00 0.00 H new ATOM 133 N TRP A 31 1.683 1.058 6.212 1.00 0.00 N ATOM 134 CA TRP A 31 2.607 0.336 7.104 1.00 0.00 C ATOM 135 C TRP A 31 2.355 -1.187 7.124 1.00 0.00 C ATOM 136 O TRP A 31 3.294 -1.983 7.076 1.00 0.00 O ATOM 137 CB TRP A 31 2.544 0.948 8.512 1.00 0.00 C ATOM 138 CG TRP A 31 3.880 1.177 9.152 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.787 0.219 9.449 1.00 0.00 C ATOM 140 CD2 TRP A 31 4.486 2.443 9.563 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.908 0.799 10.011 1.00 0.00 N ATOM 142 CE2 TRP A 31 5.777 2.169 10.108 1.00 0.00 C ATOM 143 CE3 TRP A 31 4.080 3.796 9.529 1.00 0.00 C ATOM 144 CZ2 TRP A 31 6.617 3.181 10.597 1.00 0.00 C ATOM 145 CZ3 TRP A 31 4.911 4.819 10.030 1.00 0.00 C ATOM 146 CH2 TRP A 31 6.176 4.514 10.566 1.00 0.00 C ATOM 0 H TRP A 31 1.063 1.707 6.697 1.00 0.00 H new ATOM 0 HA TRP A 31 3.617 0.455 6.711 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.014 1.899 8.457 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.956 0.292 9.153 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.655 -0.838 9.274 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.731 0.279 10.316 1.00 0.00 H new ATOM 0 HE3 TRP A 31 3.117 4.051 9.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.592 2.938 10.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 4.574 5.845 10.002 1.00 0.00 H new ATOM 0 HH2 TRP A 31 6.805 5.302 10.952 1.00 0.00 H new ATOM 157 N LYS A 32 1.073 -1.581 7.115 1.00 0.00 N ATOM 158 CA LYS A 32 0.575 -2.955 6.890 1.00 0.00 C ATOM 159 C LYS A 32 0.810 -3.439 5.448 1.00 0.00 C ATOM 160 O LYS A 32 1.198 -4.585 5.219 1.00 0.00 O ATOM 161 CB LYS A 32 -0.932 -2.926 7.209 1.00 0.00 C ATOM 162 CG LYS A 32 -1.690 -4.252 6.999 1.00 0.00 C ATOM 163 CD LYS A 32 -3.207 -4.034 7.115 1.00 0.00 C ATOM 164 CE LYS A 32 -3.763 -3.302 5.880 1.00 0.00 C ATOM 165 NZ LYS A 32 -4.962 -2.492 6.208 1.00 0.00 N ATOM 0 H LYS A 32 0.313 -0.919 7.272 1.00 0.00 H new ATOM 0 HA LYS A 32 1.115 -3.655 7.528 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.058 -2.618 8.247 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.400 -2.160 6.590 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.450 -4.662 6.018 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.365 -4.984 7.739 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.707 -4.996 7.226 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.426 -3.455 8.012 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.991 -2.655 5.464 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.017 -4.031 5.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.285 -1.989 5.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -5.720 -3.117 6.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.723 -1.802 6.948 1.00 0.00 H new ATOM 179 N CYS A 33 0.543 -2.549 4.492 1.00 0.00 N ATOM 180 CA CYS A 33 0.517 -2.775 3.047 1.00 0.00 C ATOM 181 C CYS A 33 1.907 -3.102 2.454 1.00 0.00 C ATOM 182 O CYS A 33 2.049 -3.994 1.609 1.00 0.00 O ATOM 183 CB CYS A 33 -0.069 -1.475 2.486 1.00 0.00 C ATOM 184 SG CYS A 33 -0.351 -1.573 0.718 1.00 0.00 S ATOM 0 H CYS A 33 0.323 -1.580 4.725 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.075 -3.651 2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.009 -1.253 2.991 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.610 -0.649 2.700 1.00 0.00 H new ATOM 0 HG CYS A 33 0.508 -0.819 0.099 1.00 0.00 H new ATOM 189 N GLY A 34 2.941 -2.401 2.930 1.00 0.00 N ATOM 190 CA GLY A 34 4.347 -2.639 2.589 1.00 0.00 C ATOM 191 C GLY A 34 5.220 -1.388 2.436 1.00 0.00 C ATOM 192 O GLY A 34 6.253 -1.474 1.775 1.00 0.00 O ATOM 0 H GLY A 34 2.818 -1.628 3.584 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.786 -3.272 3.360 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.384 -3.201 1.656 1.00 0.00 H new ATOM 196 N LYS A 35 4.845 -0.227 2.994 1.00 0.00 N ATOM 197 CA LYS A 35 5.553 1.073 2.867 1.00 0.00 C ATOM 198 C LYS A 35 7.066 1.030 3.147 1.00 0.00 C ATOM 199 O LYS A 35 7.810 1.868 2.639 1.00 0.00 O ATOM 200 CB LYS A 35 4.821 2.100 3.752 1.00 0.00 C ATOM 201 CG LYS A 35 5.339 3.550 3.672 1.00 0.00 C ATOM 202 CD LYS A 35 6.305 3.946 4.801 1.00 0.00 C ATOM 203 CE LYS A 35 5.606 3.981 6.167 1.00 0.00 C ATOM 204 NZ LYS A 35 6.536 4.417 7.241 1.00 0.00 N ATOM 0 H LYS A 35 4.007 -0.156 3.571 1.00 0.00 H new ATOM 0 HA LYS A 35 5.514 1.367 1.818 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.765 2.097 3.481 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.885 1.769 4.788 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.842 3.690 2.715 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.486 4.228 3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.133 3.238 4.835 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.732 4.926 4.586 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.754 4.659 6.124 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.214 2.991 6.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.029 4.446 8.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.328 3.746 7.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.903 5.364 7.019 1.00 0.00 H new ATOM 218 N THR A 36 7.535 0.028 3.890 1.00 0.00 N ATOM 219 CA THR A 36 8.957 -0.311 4.079 1.00 0.00 C ATOM 220 C THR A 36 9.740 -0.554 2.773 1.00 0.00 C ATOM 221 O THR A 36 10.967 -0.413 2.774 1.00 0.00 O ATOM 222 CB THR A 36 9.091 -1.547 4.986 1.00 0.00 C ATOM 223 OG1 THR A 36 8.325 -2.614 4.462 1.00 0.00 O ATOM 224 CG2 THR A 36 8.578 -1.274 6.403 1.00 0.00 C ATOM 0 H THR A 36 6.914 -0.600 4.401 1.00 0.00 H new ATOM 0 HA THR A 36 9.402 0.569 4.543 1.00 0.00 H new ATOM 0 HB THR A 36 10.151 -1.797 5.024 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.416 -3.398 5.043 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.691 -2.172 7.010 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.152 -0.461 6.847 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.525 -0.994 6.361 1.00 0.00 H new ATOM 232 N GLY A 37 9.072 -0.865 1.650 1.00 0.00 N ATOM 233 CA GLY A 37 9.709 -0.975 0.325 1.00 0.00 C ATOM 234 C GLY A 37 8.801 -1.233 -0.896 1.00 0.00 C ATOM 235 O GLY A 37 9.329 -1.418 -1.995 1.00 0.00 O ATOM 0 H GLY A 37 8.069 -1.048 1.635 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.261 -0.053 0.142 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.442 -1.781 0.373 1.00 0.00 H new ATOM 239 N HIS A 38 7.471 -1.281 -0.745 1.00 0.00 N ATOM 240 CA HIS A 38 6.522 -1.585 -1.829 1.00 0.00 C ATOM 241 C HIS A 38 6.371 -0.470 -2.887 1.00 0.00 C ATOM 242 O HIS A 38 6.940 0.620 -2.773 1.00 0.00 O ATOM 243 CB HIS A 38 5.156 -2.003 -1.239 1.00 0.00 C ATOM 244 CG HIS A 38 4.218 -0.901 -0.782 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.479 0.449 -0.670 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.897 -1.072 -0.462 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.343 1.070 -0.306 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.342 0.181 -0.166 1.00 0.00 N ATOM 0 H HIS A 38 7.014 -1.107 0.150 1.00 0.00 H new ATOM 0 HA HIS A 38 6.951 -2.422 -2.380 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.635 -2.598 -1.989 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.344 -2.657 -0.388 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.379 0.899 -0.835 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.371 -2.015 -0.441 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.247 2.134 -0.148 1.00 0.00 H new ATOM 256 N VAL A 39 5.528 -0.734 -3.889 1.00 0.00 N ATOM 257 CA VAL A 39 5.181 0.154 -5.010 1.00 0.00 C ATOM 258 C VAL A 39 3.676 0.053 -5.300 1.00 0.00 C ATOM 259 O VAL A 39 3.050 -0.960 -4.975 1.00 0.00 O ATOM 260 CB VAL A 39 6.059 -0.215 -6.230 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.836 -1.655 -6.720 1.00 0.00 C ATOM 262 CG2 VAL A 39 5.889 0.743 -7.414 1.00 0.00 C ATOM 0 H VAL A 39 5.038 -1.627 -3.946 1.00 0.00 H new ATOM 0 HA VAL A 39 5.384 1.196 -4.763 1.00 0.00 H new ATOM 0 HB VAL A 39 7.078 -0.124 -5.855 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.480 -1.852 -7.577 1.00 0.00 H new ATOM 0 HG12 VAL A 39 6.075 -2.353 -5.918 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.794 -1.782 -7.013 1.00 0.00 H new ATOM 0 HG21 VAL A 39 6.533 0.426 -8.234 1.00 0.00 H new ATOM 0 HG22 VAL A 39 4.850 0.733 -7.744 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.163 1.753 -7.107 1.00 0.00 H new ATOM 272 N MET A 40 3.079 1.070 -5.933 1.00 0.00 N ATOM 273 CA MET A 40 1.642 1.109 -6.278 1.00 0.00 C ATOM 274 C MET A 40 1.174 -0.076 -7.147 1.00 0.00 C ATOM 275 O MET A 40 0.019 -0.498 -7.052 1.00 0.00 O ATOM 276 CB MET A 40 1.301 2.444 -6.959 1.00 0.00 C ATOM 277 CG MET A 40 1.445 3.629 -5.996 1.00 0.00 C ATOM 278 SD MET A 40 0.996 5.229 -6.724 1.00 0.00 S ATOM 279 CE MET A 40 1.267 6.297 -5.282 1.00 0.00 C ATOM 0 H MET A 40 3.584 1.906 -6.227 1.00 0.00 H new ATOM 0 HA MET A 40 1.099 1.019 -5.337 1.00 0.00 H new ATOM 0 HB2 MET A 40 1.956 2.592 -7.817 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.280 2.407 -7.340 1.00 0.00 H new ATOM 0 HG2 MET A 40 0.820 3.451 -5.121 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.476 3.677 -5.646 1.00 0.00 H new ATOM 0 HE1 MET A 40 1.038 7.330 -5.546 1.00 0.00 H new ATOM 0 HE2 MET A 40 0.618 5.979 -4.466 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.308 6.225 -4.967 1.00 0.00 H new ATOM 289 N ALA A 41 2.077 -0.662 -7.946 1.00 0.00 N ATOM 290 CA ALA A 41 1.838 -1.890 -8.711 1.00 0.00 C ATOM 291 C ALA A 41 1.568 -3.136 -7.832 1.00 0.00 C ATOM 292 O ALA A 41 0.910 -4.071 -8.297 1.00 0.00 O ATOM 293 CB ALA A 41 3.021 -2.114 -9.661 1.00 0.00 C ATOM 0 H ALA A 41 3.015 -0.285 -8.080 1.00 0.00 H new ATOM 0 HA ALA A 41 0.918 -1.753 -9.280 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.857 -3.025 -10.237 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.108 -1.266 -10.340 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.939 -2.211 -9.082 1.00 0.00 H new ATOM 299 N LYS A 42 1.974 -3.124 -6.551 1.00 0.00 N ATOM 300 CA LYS A 42 1.617 -4.130 -5.531 1.00 0.00 C ATOM 301 C LYS A 42 0.488 -3.624 -4.620 1.00 0.00 C ATOM 302 O LYS A 42 -0.566 -4.254 -4.563 1.00 0.00 O ATOM 303 CB LYS A 42 2.881 -4.486 -4.714 1.00 0.00 C ATOM 304 CG LYS A 42 2.653 -5.620 -3.692 1.00 0.00 C ATOM 305 CD LYS A 42 3.198 -5.278 -2.294 1.00 0.00 C ATOM 306 CE LYS A 42 2.884 -6.415 -1.311 1.00 0.00 C ATOM 307 NZ LYS A 42 3.303 -6.088 0.079 1.00 0.00 N ATOM 0 H LYS A 42 2.580 -2.390 -6.183 1.00 0.00 H new ATOM 0 HA LYS A 42 1.244 -5.027 -6.026 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.676 -4.779 -5.399 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.226 -3.596 -4.187 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.586 -5.830 -3.620 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.133 -6.530 -4.052 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.275 -5.118 -2.344 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.754 -4.348 -1.940 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.814 -6.622 -1.327 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.389 -7.324 -1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.198 -6.930 0.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.298 -5.785 0.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.707 -5.321 0.450 1.00 0.00 H new ATOM 321 N CYS A 43 0.738 -2.501 -3.936 1.00 0.00 N ATOM 322 CA CYS A 43 -0.037 -1.834 -2.878 1.00 0.00 C ATOM 323 C CYS A 43 -1.417 -2.460 -2.505 1.00 0.00 C ATOM 324 O CYS A 43 -2.457 -1.952 -2.939 1.00 0.00 O ATOM 325 CB CYS A 43 -0.089 -0.343 -3.251 1.00 0.00 C ATOM 326 SG CYS A 43 -0.647 0.689 -1.870 1.00 0.00 S ATOM 0 H CYS A 43 1.589 -1.975 -4.133 1.00 0.00 H new ATOM 0 HA CYS A 43 0.477 -1.985 -1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.900 -0.015 -3.571 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.760 -0.206 -4.099 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.731 -0.035 -0.794 1.00 0.00 H new ATOM 331 N PRO A 44 -1.457 -3.560 -1.716 1.00 0.00 N ATOM 332 CA PRO A 44 -2.692 -4.202 -1.250 1.00 0.00 C ATOM 333 C PRO A 44 -3.778 -3.280 -0.669 1.00 0.00 C ATOM 334 O PRO A 44 -4.964 -3.573 -0.832 1.00 0.00 O ATOM 335 CB PRO A 44 -2.247 -5.235 -0.211 1.00 0.00 C ATOM 336 CG PRO A 44 -0.869 -5.650 -0.713 1.00 0.00 C ATOM 337 CD PRO A 44 -0.308 -4.350 -1.285 1.00 0.00 C ATOM 0 HA PRO A 44 -3.193 -4.628 -2.119 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.200 -4.807 0.790 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.932 -6.082 -0.164 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.246 -6.039 0.092 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -0.933 -6.430 -1.471 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.272 -3.814 -0.534 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.361 -4.551 -2.122 1.00 0.00 H new ATOM 345 N GLU A 45 -3.426 -2.151 -0.039 1.00 0.00 N ATOM 346 CA GLU A 45 -4.396 -1.160 0.464 1.00 0.00 C ATOM 347 C GLU A 45 -5.400 -0.688 -0.599 1.00 0.00 C ATOM 348 O GLU A 45 -6.553 -0.419 -0.255 1.00 0.00 O ATOM 349 CB GLU A 45 -3.682 0.056 1.092 1.00 0.00 C ATOM 350 CG GLU A 45 -3.649 0.007 2.628 1.00 0.00 C ATOM 351 CD GLU A 45 -5.041 0.152 3.262 1.00 0.00 C ATOM 352 OE1 GLU A 45 -5.368 -0.604 4.208 1.00 0.00 O ATOM 353 OE2 GLU A 45 -5.846 1.000 2.821 1.00 0.00 O ATOM 0 H GLU A 45 -2.455 -1.895 0.139 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.969 -1.679 1.232 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.661 0.106 0.714 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.185 0.969 0.774 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.207 -0.937 2.947 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.002 0.803 2.998 1.00 0.00 H new ATOM 360 N ARG A 46 -5.022 -0.654 -1.886 1.00 0.00 N ATOM 361 CA ARG A 46 -5.914 -0.300 -3.009 1.00 0.00 C ATOM 362 C ARG A 46 -7.127 -1.242 -3.174 1.00 0.00 C ATOM 363 O ARG A 46 -8.102 -0.869 -3.827 1.00 0.00 O ATOM 364 CB ARG A 46 -5.073 -0.176 -4.298 1.00 0.00 C ATOM 365 CG ARG A 46 -4.866 -1.529 -4.992 1.00 0.00 C ATOM 366 CD ARG A 46 -3.717 -1.569 -5.998 1.00 0.00 C ATOM 367 NE ARG A 46 -3.658 -2.923 -6.570 1.00 0.00 N ATOM 368 CZ ARG A 46 -2.671 -3.503 -7.213 1.00 0.00 C ATOM 369 NH1 ARG A 46 -1.569 -2.891 -7.529 1.00 0.00 N ATOM 370 NH2 ARG A 46 -2.799 -4.750 -7.560 1.00 0.00 N ATOM 0 H ARG A 46 -4.072 -0.875 -2.184 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.369 0.664 -2.782 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.566 0.511 -4.986 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.103 0.257 -4.056 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.688 -2.288 -4.230 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.788 -1.802 -5.505 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.873 -0.830 -6.784 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.775 -1.321 -5.510 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.499 -3.488 -6.451 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -1.439 -1.911 -7.277 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.834 -3.390 -8.029 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.654 -5.258 -7.332 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.045 -5.220 -8.060 1.00 0.00 H new ATOM 384 N GLN A 47 -7.074 -2.442 -2.583 1.00 0.00 N ATOM 385 CA GLN A 47 -8.072 -3.522 -2.693 1.00 0.00 C ATOM 386 C GLN A 47 -8.550 -4.069 -1.329 1.00 0.00 C ATOM 387 O GLN A 47 -9.631 -4.655 -1.259 1.00 0.00 O ATOM 388 CB GLN A 47 -7.473 -4.667 -3.535 1.00 0.00 C ATOM 389 CG GLN A 47 -7.543 -4.395 -5.045 1.00 0.00 C ATOM 390 CD GLN A 47 -6.668 -5.358 -5.845 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.555 -5.039 -6.251 1.00 0.00 O ATOM 392 NE2 GLN A 47 -7.120 -6.567 -6.102 1.00 0.00 N ATOM 0 H GLN A 47 -6.293 -2.703 -1.982 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.954 -3.097 -3.173 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.433 -4.819 -3.246 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.004 -5.592 -3.312 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.576 -4.481 -5.381 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -7.228 -3.370 -5.243 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.043 -6.847 -5.771 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.547 -7.224 -6.632 1.00 0.00 H new ATOM 401 N ALA A 48 -7.796 -3.861 -0.243 1.00 0.00 N ATOM 402 CA ALA A 48 -8.116 -4.275 1.132 1.00 0.00 C ATOM 403 C ALA A 48 -9.226 -3.421 1.806 1.00 0.00 C ATOM 404 O ALA A 48 -9.068 -2.952 2.939 1.00 0.00 O ATOM 405 CB ALA A 48 -6.802 -4.280 1.933 1.00 0.00 C ATOM 0 H ALA A 48 -6.901 -3.375 -0.300 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.548 -5.276 1.108 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.003 -4.583 2.960 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.101 -4.981 1.478 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.369 -3.280 1.928 1.00 0.00 H new ATOM 411 N GLY A 49 -10.328 -3.156 1.093 1.00 0.00 N ATOM 412 CA GLY A 49 -11.392 -2.219 1.487 1.00 0.00 C ATOM 413 C GLY A 49 -10.922 -0.777 1.404 1.00 0.00 C ATOM 414 O GLY A 49 -10.656 -0.169 2.463 1.00 0.00 O ATOM 415 OXT GLY A 49 -10.737 -0.283 0.274 1.00 0.00 O ATOM 0 H GLY A 49 -10.511 -3.603 0.195 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.259 -2.358 0.841 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -11.714 -2.440 2.505 1.00 0.00 H new