USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -1.92 (180deg=-1.92) USER MOD Set 1.2: A 30 ASN : amide:sc= -0.147 K(o=-2.1,f=-3.2) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 135:sc= 1.25 USER MOD Single : A 16 SER OG : rot 103:sc= -0.979! USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 167:sc=-0.00277 (180deg=-0.176) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -110:sc= 1.25 (180deg=-0.274) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.851 7.115 0.712 1.00 0.00 N ATOM 2 CA GLY A 1 5.949 8.232 0.527 1.00 0.00 C ATOM 3 C GLY A 1 5.331 8.257 -0.862 1.00 0.00 C ATOM 4 O GLY A 1 4.805 9.281 -1.291 1.00 0.00 O ATOM 0 H3 GLY A 1 7.246 7.143 1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.156 8.182 1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.489 9.163 0.698 1.00 0.00 H new ATOM 8 N ILE A 2 5.377 7.125 -1.564 1.00 0.00 N ATOM 9 CA ILE A 2 4.798 7.036 -2.904 1.00 0.00 C ATOM 10 C ILE A 2 3.875 5.826 -2.999 1.00 0.00 C ATOM 11 O ILE A 2 4.177 4.771 -2.447 1.00 0.00 O ATOM 12 CB ILE A 2 5.880 6.945 -4.006 1.00 0.00 C ATOM 13 CG1 ILE A 2 6.840 5.782 -3.732 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.642 8.259 -4.114 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.868 5.563 -4.822 1.00 0.00 C ATOM 0 H ILE A 2 5.806 6.262 -1.230 1.00 0.00 H new ATOM 0 HA ILE A 2 4.231 7.952 -3.068 1.00 0.00 H new ATOM 0 HB ILE A 2 5.384 6.756 -4.958 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.357 5.965 -2.790 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.260 4.868 -3.604 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.399 8.177 -4.894 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.949 9.062 -4.364 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.124 8.479 -3.162 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.509 4.723 -4.554 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.361 5.347 -5.762 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.475 6.461 -4.935 1.00 0.00 H new ATOM 27 N PRO A 3 2.729 5.962 -3.678 1.00 0.00 N ATOM 28 CA PRO A 3 1.763 4.867 -3.816 1.00 0.00 C ATOM 29 C PRO A 3 2.343 3.663 -4.551 1.00 0.00 C ATOM 30 O PRO A 3 2.903 3.797 -5.639 1.00 0.00 O ATOM 31 CB PRO A 3 0.615 5.490 -4.623 1.00 0.00 C ATOM 32 CG PRO A 3 1.205 6.691 -5.280 1.00 0.00 C ATOM 33 CD PRO A 3 2.275 7.189 -4.352 1.00 0.00 C ATOM 0 HA PRO A 3 1.453 4.481 -2.845 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.227 4.788 -5.361 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.218 5.765 -3.975 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.622 6.437 -6.255 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.447 7.456 -5.447 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.086 7.674 -4.895 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.885 7.919 -3.642 1.00 0.00 H new ATOM 41 N CYS A 4 2.208 2.490 -3.946 1.00 0.00 N ATOM 42 CA CYS A 4 2.718 1.260 -4.538 1.00 0.00 C ATOM 43 C CYS A 4 1.737 0.713 -5.567 1.00 0.00 C ATOM 44 O CYS A 4 2.121 0.375 -6.687 1.00 0.00 O ATOM 45 CB CYS A 4 2.992 0.217 -3.452 1.00 0.00 C ATOM 46 SG CYS A 4 4.153 0.795 -2.170 1.00 0.00 S ATOM 0 H CYS A 4 1.749 2.364 -3.044 1.00 0.00 H new ATOM 0 HA CYS A 4 3.656 1.486 -5.045 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.050 -0.061 -2.980 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.394 -0.683 -3.916 1.00 0.00 H new ATOM 51 N GLY A 5 0.466 0.634 -5.187 1.00 0.00 N ATOM 52 CA GLY A 5 -0.542 0.137 -6.097 1.00 0.00 C ATOM 53 C GLY A 5 -1.781 -0.348 -5.381 1.00 0.00 C ATOM 54 O GLY A 5 -2.889 0.104 -5.666 1.00 0.00 O ATOM 0 H GLY A 5 0.119 0.905 -4.267 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.816 0.927 -6.796 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.124 -0.679 -6.686 1.00 0.00 H new ATOM 58 N GLU A 6 -1.595 -1.275 -4.458 1.00 0.00 N ATOM 59 CA GLU A 6 -2.712 -1.833 -3.707 1.00 0.00 C ATOM 60 C GLU A 6 -3.266 -0.824 -2.711 1.00 0.00 C ATOM 61 O GLU A 6 -2.586 0.124 -2.303 1.00 0.00 O ATOM 62 CB GLU A 6 -2.302 -3.109 -2.964 1.00 0.00 C ATOM 63 CG GLU A 6 -1.268 -3.943 -3.698 1.00 0.00 C ATOM 64 CD GLU A 6 0.125 -3.712 -3.162 1.00 0.00 C ATOM 65 OE1 GLU A 6 0.467 -4.305 -2.116 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.874 -2.914 -3.765 1.00 0.00 O ATOM 0 H GLU A 6 -0.683 -1.659 -4.209 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.489 -2.080 -4.430 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.907 -2.837 -1.985 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.189 -3.718 -2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.522 -4.999 -3.606 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.293 -3.700 -4.760 1.00 0.00 H new ATOM 73 N SER A 7 -4.504 -1.044 -2.309 1.00 0.00 N ATOM 74 CA SER A 7 -5.156 -0.187 -1.345 1.00 0.00 C ATOM 75 C SER A 7 -5.729 -1.049 -0.235 1.00 0.00 C ATOM 76 O SER A 7 -6.315 -2.105 -0.500 1.00 0.00 O ATOM 77 CB SER A 7 -6.266 0.623 -2.000 1.00 0.00 C ATOM 78 OG SER A 7 -5.926 0.970 -3.333 1.00 0.00 O ATOM 0 H SER A 7 -5.080 -1.818 -2.641 1.00 0.00 H new ATOM 0 HA SER A 7 -4.426 0.513 -0.938 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.192 0.048 -1.995 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.450 1.528 -1.421 1.00 0.00 H new ATOM 0 HG SER A 7 -6.656 1.488 -3.732 1.00 0.00 H new ATOM 84 N CYS A 8 -5.566 -0.593 0.996 1.00 0.00 N ATOM 85 CA CYS A 8 -6.051 -1.313 2.172 1.00 0.00 C ATOM 86 C CYS A 8 -7.573 -1.287 2.242 1.00 0.00 C ATOM 87 O CYS A 8 -8.178 -1.785 3.194 1.00 0.00 O ATOM 88 CB CYS A 8 -5.463 -0.702 3.445 1.00 0.00 C ATOM 89 SG CYS A 8 -3.795 -0.004 3.224 1.00 0.00 S ATOM 0 H CYS A 8 -5.095 0.285 1.213 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.728 -2.351 2.088 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.130 0.082 3.802 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.427 -1.467 4.221 1.00 0.00 H new ATOM 94 N VAL A 9 -8.186 -0.712 1.226 1.00 0.00 N ATOM 95 CA VAL A 9 -9.628 -0.632 1.142 1.00 0.00 C ATOM 96 C VAL A 9 -10.158 -1.911 0.512 1.00 0.00 C ATOM 97 O VAL A 9 -11.243 -2.380 0.841 1.00 0.00 O ATOM 98 CB VAL A 9 -10.087 0.582 0.301 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.601 0.735 0.346 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.406 1.856 0.774 1.00 0.00 C ATOM 0 H VAL A 9 -7.698 -0.288 0.437 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.022 -0.507 2.151 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.795 0.402 -0.734 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.898 1.596 -0.253 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.070 -0.164 -0.054 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.921 0.883 1.377 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.744 2.696 0.168 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.659 2.037 1.819 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.326 1.749 0.675 1.00 0.00 H new ATOM 110 N TRP A 10 -9.369 -2.460 -0.407 1.00 0.00 N ATOM 111 CA TRP A 10 -9.741 -3.678 -1.110 1.00 0.00 C ATOM 112 C TRP A 10 -8.978 -4.895 -0.590 1.00 0.00 C ATOM 113 O TRP A 10 -9.583 -5.915 -0.265 1.00 0.00 O ATOM 114 CB TRP A 10 -9.484 -3.527 -2.615 1.00 0.00 C ATOM 115 CG TRP A 10 -10.353 -2.510 -3.302 1.00 0.00 C ATOM 116 CD1 TRP A 10 -10.603 -1.229 -2.901 1.00 0.00 C ATOM 117 CD2 TRP A 10 -11.079 -2.696 -4.524 1.00 0.00 C ATOM 118 NE1 TRP A 10 -11.442 -0.609 -3.794 1.00 0.00 N ATOM 119 CE2 TRP A 10 -11.748 -1.490 -4.800 1.00 0.00 C ATOM 120 CE3 TRP A 10 -11.228 -3.768 -5.411 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -12.552 -1.324 -5.925 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -12.027 -3.602 -6.528 1.00 0.00 C ATOM 123 CH2 TRP A 10 -12.679 -2.389 -6.776 1.00 0.00 C ATOM 0 H TRP A 10 -8.464 -2.077 -0.681 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.804 -3.838 -0.929 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.440 -3.254 -2.766 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.633 -4.495 -3.094 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.199 -0.770 -2.011 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.782 0.350 -3.721 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.728 -4.708 -5.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.057 -0.389 -6.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.150 -4.422 -7.220 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.295 -2.291 -7.657 1.00 0.00 H new ATOM 134 N ILE A 11 -7.646 -4.801 -0.538 1.00 0.00 N ATOM 135 CA ILE A 11 -6.818 -5.926 -0.091 1.00 0.00 C ATOM 136 C ILE A 11 -5.578 -5.449 0.659 1.00 0.00 C ATOM 137 O ILE A 11 -5.134 -4.316 0.484 1.00 0.00 O ATOM 138 CB ILE A 11 -6.342 -6.827 -1.276 1.00 0.00 C ATOM 139 CG1 ILE A 11 -5.392 -6.069 -2.228 1.00 0.00 C ATOM 140 CG2 ILE A 11 -7.520 -7.409 -2.045 1.00 0.00 C ATOM 141 CD1 ILE A 11 -6.061 -5.029 -3.105 1.00 0.00 C ATOM 0 H ILE A 11 -7.121 -3.966 -0.797 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.458 -6.509 0.571 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.783 -7.654 -0.837 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.621 -5.580 -1.634 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.889 -6.794 -2.868 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.151 -8.030 -2.861 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.128 -8.016 -1.374 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.126 -6.599 -2.451 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.313 -4.551 -3.738 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.812 -5.510 -3.731 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.539 -4.277 -2.477 1.00 0.00 H new ATOM 153 N PRO A 12 -4.991 -6.318 1.501 1.00 0.00 N ATOM 154 CA PRO A 12 -3.783 -5.994 2.259 1.00 0.00 C ATOM 155 C PRO A 12 -2.590 -5.782 1.330 1.00 0.00 C ATOM 156 O PRO A 12 -2.504 -6.406 0.271 1.00 0.00 O ATOM 157 CB PRO A 12 -3.555 -7.220 3.153 1.00 0.00 C ATOM 158 CG PRO A 12 -4.826 -7.999 3.096 1.00 0.00 C ATOM 159 CD PRO A 12 -5.442 -7.693 1.762 1.00 0.00 C ATOM 0 HA PRO A 12 -3.892 -5.071 2.829 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.714 -7.815 2.796 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.323 -6.922 4.176 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.634 -9.067 3.201 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.494 -7.714 3.909 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.100 -8.384 0.991 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.529 -7.763 1.793 1.00 0.00 H new ATOM 167 N CYS A 13 -1.696 -4.888 1.719 1.00 0.00 N ATOM 168 CA CYS A 13 -0.524 -4.567 0.912 1.00 0.00 C ATOM 169 C CYS A 13 0.421 -5.754 0.758 1.00 0.00 C ATOM 170 O CYS A 13 1.211 -6.058 1.655 1.00 0.00 O ATOM 171 CB CYS A 13 0.237 -3.406 1.543 1.00 0.00 C ATOM 172 SG CYS A 13 -0.818 -1.996 1.988 1.00 0.00 S ATOM 0 H CYS A 13 -1.758 -4.367 2.594 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.885 -4.296 -0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.749 -3.762 2.437 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.006 -3.068 0.849 1.00 0.00 H new ATOM 177 N ILE A 14 0.394 -6.377 -0.402 1.00 0.00 N ATOM 178 CA ILE A 14 1.295 -7.478 -0.683 1.00 0.00 C ATOM 179 C ILE A 14 2.695 -6.902 -0.801 1.00 0.00 C ATOM 180 O ILE A 14 3.697 -7.484 -0.347 1.00 0.00 O ATOM 181 CB ILE A 14 0.913 -8.210 -1.989 1.00 0.00 C ATOM 182 CG1 ILE A 14 -0.548 -8.665 -1.931 1.00 0.00 C ATOM 183 CG2 ILE A 14 1.837 -9.399 -2.225 1.00 0.00 C ATOM 184 CD1 ILE A 14 -1.042 -9.290 -3.219 1.00 0.00 C ATOM 0 H ILE A 14 -0.241 -6.141 -1.165 1.00 0.00 H new ATOM 0 HA ILE A 14 1.236 -8.211 0.121 1.00 0.00 H new ATOM 0 HB ILE A 14 1.028 -7.518 -2.824 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.663 -9.385 -1.121 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.177 -7.808 -1.689 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.553 -9.903 -3.149 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.867 -9.050 -2.304 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.753 -10.096 -1.391 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.084 -9.588 -3.103 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.960 -8.566 -4.030 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.438 -10.167 -3.453 1.00 0.00 H new ATOM 196 N SER A 15 2.737 -5.708 -1.380 1.00 0.00 N ATOM 197 CA SER A 15 3.968 -4.980 -1.559 1.00 0.00 C ATOM 198 C SER A 15 4.609 -4.610 -0.227 1.00 0.00 C ATOM 199 O SER A 15 5.683 -4.013 -0.211 1.00 0.00 O ATOM 200 CB SER A 15 3.731 -3.729 -2.389 1.00 0.00 C ATOM 201 OG SER A 15 3.287 -4.050 -3.693 1.00 0.00 O ATOM 0 H SER A 15 1.912 -5.224 -1.736 1.00 0.00 H new ATOM 0 HA SER A 15 4.658 -5.637 -2.089 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.991 -3.099 -1.896 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.653 -3.151 -2.449 1.00 0.00 H new ATOM 0 HG SER A 15 2.536 -3.469 -3.935 1.00 0.00 H new ATOM 207 N SER A 16 3.986 -4.991 0.893 1.00 0.00 N ATOM 208 CA SER A 16 4.581 -4.719 2.192 1.00 0.00 C ATOM 209 C SER A 16 5.928 -5.424 2.242 1.00 0.00 C ATOM 210 O SER A 16 6.891 -4.922 2.820 1.00 0.00 O ATOM 211 CB SER A 16 3.693 -5.203 3.339 1.00 0.00 C ATOM 212 OG SER A 16 2.443 -4.541 3.330 1.00 0.00 O ATOM 0 H SER A 16 3.090 -5.478 0.921 1.00 0.00 H new ATOM 0 HA SER A 16 4.697 -3.642 2.315 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.539 -6.279 3.255 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.195 -5.027 4.291 1.00 0.00 H new ATOM 0 HG SER A 16 1.759 -5.139 2.964 1.00 0.00 H new ATOM 218 N ALA A 17 5.994 -6.582 1.577 1.00 0.00 N ATOM 219 CA ALA A 17 7.231 -7.349 1.500 1.00 0.00 C ATOM 220 C ALA A 17 8.277 -6.593 0.683 1.00 0.00 C ATOM 221 O ALA A 17 9.476 -6.823 0.809 1.00 0.00 O ATOM 222 CB ALA A 17 6.970 -8.720 0.895 1.00 0.00 C ATOM 0 H ALA A 17 5.205 -7.004 1.087 1.00 0.00 H new ATOM 0 HA ALA A 17 7.616 -7.487 2.510 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.904 -9.279 0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.256 -9.261 1.515 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.563 -8.603 -0.109 1.00 0.00 H new ATOM 228 N ILE A 18 7.797 -5.685 -0.157 1.00 0.00 N ATOM 229 CA ILE A 18 8.658 -4.874 -1.011 1.00 0.00 C ATOM 230 C ILE A 18 8.976 -3.533 -0.339 1.00 0.00 C ATOM 231 O ILE A 18 9.537 -2.631 -0.962 1.00 0.00 O ATOM 232 CB ILE A 18 7.997 -4.596 -2.384 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.035 -5.729 -2.779 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.065 -4.412 -3.457 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.720 -7.027 -3.162 1.00 0.00 C ATOM 0 H ILE A 18 6.802 -5.489 -0.266 1.00 0.00 H new ATOM 0 HA ILE A 18 9.577 -5.439 -1.167 1.00 0.00 H new ATOM 0 HB ILE A 18 7.418 -3.677 -2.298 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.358 -5.921 -1.947 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.423 -5.394 -3.617 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.587 -4.217 -4.417 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.705 -3.570 -3.193 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.668 -5.317 -3.529 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.968 -7.771 -3.426 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.375 -6.854 -4.016 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.309 -7.390 -2.320 1.00 0.00 H new ATOM 247 N GLY A 19 8.616 -3.407 0.934 1.00 0.00 N ATOM 248 CA GLY A 19 8.880 -2.180 1.662 1.00 0.00 C ATOM 249 C GLY A 19 7.721 -1.198 1.634 1.00 0.00 C ATOM 250 O GLY A 19 7.890 -0.020 1.949 1.00 0.00 O ATOM 0 H GLY A 19 8.146 -4.133 1.475 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.114 -2.425 2.698 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.763 -1.700 1.241 1.00 0.00 H new ATOM 254 N CYS A 20 6.537 -1.678 1.285 1.00 0.00 N ATOM 255 CA CYS A 20 5.356 -0.826 1.259 1.00 0.00 C ATOM 256 C CYS A 20 4.615 -0.937 2.584 1.00 0.00 C ATOM 257 O CYS A 20 4.733 -1.940 3.282 1.00 0.00 O ATOM 258 CB CYS A 20 4.423 -1.197 0.102 1.00 0.00 C ATOM 259 SG CYS A 20 5.119 -0.879 -1.551 1.00 0.00 S ATOM 0 H CYS A 20 6.368 -2.648 1.017 1.00 0.00 H new ATOM 0 HA CYS A 20 5.682 0.203 1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.169 -2.254 0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.493 -0.637 0.206 1.00 0.00 H new ATOM 264 N SER A 21 3.862 0.089 2.932 1.00 0.00 N ATOM 265 CA SER A 21 3.119 0.091 4.176 1.00 0.00 C ATOM 266 C SER A 21 1.787 0.802 3.977 1.00 0.00 C ATOM 267 O SER A 21 1.673 1.695 3.132 1.00 0.00 O ATOM 268 CB SER A 21 3.945 0.761 5.275 1.00 0.00 C ATOM 269 OG SER A 21 3.321 0.631 6.541 1.00 0.00 O ATOM 0 H SER A 21 3.749 0.932 2.370 1.00 0.00 H new ATOM 0 HA SER A 21 2.917 -0.935 4.483 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.939 0.314 5.309 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.078 1.817 5.040 1.00 0.00 H new ATOM 0 HG SER A 21 3.872 1.067 7.224 1.00 0.00 H new ATOM 275 N CYS A 22 0.782 0.391 4.734 1.00 0.00 N ATOM 276 CA CYS A 22 -0.539 0.984 4.621 1.00 0.00 C ATOM 277 C CYS A 22 -0.559 2.383 5.224 1.00 0.00 C ATOM 278 O CYS A 22 -0.173 2.587 6.375 1.00 0.00 O ATOM 279 CB CYS A 22 -1.592 0.104 5.304 1.00 0.00 C ATOM 280 SG CYS A 22 -3.304 0.690 5.067 1.00 0.00 S ATOM 0 H CYS A 22 0.856 -0.349 5.432 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.781 1.058 3.561 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.509 -0.912 4.919 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.378 0.059 6.372 1.00 0.00 H new ATOM 285 N LYS A 23 -1.015 3.341 4.436 1.00 0.00 N ATOM 286 CA LYS A 23 -1.100 4.723 4.865 1.00 0.00 C ATOM 287 C LYS A 23 -2.340 5.353 4.251 1.00 0.00 C ATOM 288 O LYS A 23 -2.489 5.363 3.037 1.00 0.00 O ATOM 289 CB LYS A 23 0.158 5.480 4.429 1.00 0.00 C ATOM 290 CG LYS A 23 0.203 6.928 4.887 1.00 0.00 C ATOM 291 CD LYS A 23 1.429 7.641 4.339 1.00 0.00 C ATOM 292 CE LYS A 23 1.506 9.078 4.830 1.00 0.00 C ATOM 293 NZ LYS A 23 1.684 9.151 6.308 1.00 0.00 N ATOM 0 H LYS A 23 -1.336 3.181 3.481 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.171 4.772 5.952 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.034 4.960 4.817 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.227 5.452 3.342 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.699 7.444 4.558 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.213 6.967 5.976 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.328 7.104 4.641 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.401 7.629 3.249 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.336 9.586 4.339 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.596 9.608 4.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.951 10.119 6.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.793 8.893 6.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.433 8.491 6.600 1.00 0.00 H new ATOM 307 N SER A 24 -3.232 5.856 5.096 1.00 0.00 N ATOM 308 CA SER A 24 -4.474 6.475 4.634 1.00 0.00 C ATOM 309 C SER A 24 -5.300 5.490 3.796 1.00 0.00 C ATOM 310 O SER A 24 -5.930 5.867 2.809 1.00 0.00 O ATOM 311 CB SER A 24 -4.170 7.746 3.833 1.00 0.00 C ATOM 312 OG SER A 24 -3.387 8.653 4.599 1.00 0.00 O ATOM 0 H SER A 24 -3.120 5.848 6.110 1.00 0.00 H new ATOM 0 HA SER A 24 -5.065 6.749 5.508 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.640 7.485 2.917 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.103 8.225 3.536 1.00 0.00 H new ATOM 0 HG SER A 24 -3.203 9.456 4.068 1.00 0.00 H new ATOM 318 N LYS A 25 -5.281 4.223 4.219 1.00 0.00 N ATOM 319 CA LYS A 25 -6.011 3.135 3.556 1.00 0.00 C ATOM 320 C LYS A 25 -5.441 2.791 2.175 1.00 0.00 C ATOM 321 O LYS A 25 -6.065 2.048 1.414 1.00 0.00 O ATOM 322 CB LYS A 25 -7.509 3.460 3.446 1.00 0.00 C ATOM 323 CG LYS A 25 -8.247 3.427 4.779 1.00 0.00 C ATOM 324 CD LYS A 25 -8.377 2.010 5.323 1.00 0.00 C ATOM 325 CE LYS A 25 -9.321 1.165 4.480 1.00 0.00 C ATOM 326 NZ LYS A 25 -9.471 -0.216 5.021 1.00 0.00 N ATOM 0 H LYS A 25 -4.754 3.919 5.038 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.883 2.255 4.186 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.625 4.449 3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.976 2.748 2.765 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.717 4.046 5.503 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.239 3.860 4.655 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.394 1.540 5.350 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.741 2.047 6.350 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.298 1.646 4.439 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.947 1.115 3.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.006 -0.892 4.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.030 -0.270 5.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.481 -0.451 5.098 1.00 0.00 H new ATOM 340 N VAL A 26 -4.246 3.280 1.871 1.00 0.00 N ATOM 341 CA VAL A 26 -3.594 2.977 0.600 1.00 0.00 C ATOM 342 C VAL A 26 -2.136 2.600 0.844 1.00 0.00 C ATOM 343 O VAL A 26 -1.495 3.129 1.746 1.00 0.00 O ATOM 344 CB VAL A 26 -3.688 4.138 -0.420 1.00 0.00 C ATOM 345 CG1 VAL A 26 -5.002 4.069 -1.180 1.00 0.00 C ATOM 346 CG2 VAL A 26 -3.553 5.489 0.266 1.00 0.00 C ATOM 0 H VAL A 26 -3.707 3.889 2.486 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.126 2.134 0.159 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.862 4.031 -1.124 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.053 4.892 -1.893 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.064 3.121 -1.714 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.833 4.145 -0.478 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.623 6.283 -0.477 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.351 5.606 0.999 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.588 5.547 0.769 1.00 0.00 H new ATOM 356 N CYS A 27 -1.629 1.649 0.078 1.00 0.00 N ATOM 357 CA CYS A 27 -0.263 1.175 0.259 1.00 0.00 C ATOM 358 C CYS A 27 0.762 2.128 -0.350 1.00 0.00 C ATOM 359 O CYS A 27 0.742 2.394 -1.555 1.00 0.00 O ATOM 360 CB CYS A 27 -0.134 -0.214 -0.352 1.00 0.00 C ATOM 361 SG CYS A 27 -1.456 -1.345 0.182 1.00 0.00 S ATOM 0 H CYS A 27 -2.140 1.189 -0.675 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.054 1.132 1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.150 -0.131 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.833 -0.638 -0.079 1.00 0.00 H new ATOM 366 N TYR A 28 1.670 2.625 0.488 1.00 0.00 N ATOM 367 CA TYR A 28 2.718 3.535 0.044 1.00 0.00 C ATOM 368 C TYR A 28 4.083 3.022 0.456 1.00 0.00 C ATOM 369 O TYR A 28 4.240 2.387 1.495 1.00 0.00 O ATOM 370 CB TYR A 28 2.551 4.947 0.624 1.00 0.00 C ATOM 371 CG TYR A 28 1.531 5.824 -0.077 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.311 5.323 -0.507 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.804 7.168 -0.310 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.606 6.132 -1.147 1.00 0.00 C ATOM 375 CE2 TYR A 28 0.890 7.983 -0.949 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.312 7.459 -1.367 1.00 0.00 C ATOM 377 OH TYR A 28 -1.225 8.265 -2.007 1.00 0.00 O ATOM 0 H TYR A 28 1.698 2.409 1.485 1.00 0.00 H new ATOM 0 HA TYR A 28 2.635 3.584 -1.042 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.269 4.859 1.673 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.518 5.450 0.595 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.075 4.283 -0.338 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.747 7.582 0.015 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.551 5.725 -1.474 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.117 9.025 -1.120 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.864 9.173 -2.082 1.00 0.00 H new ATOM 387 N ARG A 29 5.064 3.335 -0.356 1.00 0.00 N ATOM 388 CA ARG A 29 6.439 2.962 -0.094 1.00 0.00 C ATOM 389 C ARG A 29 7.211 4.235 0.194 1.00 0.00 C ATOM 390 O ARG A 29 7.409 5.049 -0.712 1.00 0.00 O ATOM 391 CB ARG A 29 7.034 2.236 -1.302 1.00 0.00 C ATOM 392 CG ARG A 29 8.358 1.544 -1.021 1.00 0.00 C ATOM 393 CD ARG A 29 8.848 0.780 -2.241 1.00 0.00 C ATOM 394 NE ARG A 29 7.820 -0.118 -2.771 1.00 0.00 N ATOM 395 CZ ARG A 29 7.987 -0.910 -3.829 1.00 0.00 C ATOM 396 NH1 ARG A 29 9.157 -0.946 -4.459 1.00 0.00 N ATOM 397 NH2 ARG A 29 6.981 -1.670 -4.252 1.00 0.00 N ATOM 0 H ARG A 29 4.933 3.858 -1.222 1.00 0.00 H new ATOM 0 HA ARG A 29 6.495 2.283 0.757 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.317 1.495 -1.656 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.176 2.954 -2.110 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.103 2.284 -0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.242 0.859 -0.181 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.148 1.486 -3.015 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.734 0.202 -1.976 1.00 0.00 H new ATOM 0 HE ARG A 29 6.916 -0.138 -2.299 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.930 -0.366 -4.133 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.282 -1.554 -5.269 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.084 -1.646 -3.767 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.106 -2.277 -5.062 1.00 0.00 H new ATOM 411 N ASN A 30 7.593 4.419 1.460 1.00 0.00 N ATOM 412 CA ASN A 30 8.309 5.619 1.920 1.00 0.00 C ATOM 413 C ASN A 30 7.394 6.845 1.883 1.00 0.00 C ATOM 414 O ASN A 30 7.172 7.503 2.898 1.00 0.00 O ATOM 415 CB ASN A 30 9.580 5.854 1.085 1.00 0.00 C ATOM 416 CG ASN A 30 10.393 7.052 1.555 1.00 0.00 C ATOM 417 OD1 ASN A 30 9.971 8.199 1.426 1.00 0.00 O ATOM 418 ND2 ASN A 30 11.573 6.790 2.100 1.00 0.00 N ATOM 0 H ASN A 30 7.416 3.740 2.200 1.00 0.00 H new ATOM 0 HA ASN A 30 8.613 5.457 2.954 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.204 4.961 1.126 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.300 6.000 0.042 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.164 7.554 2.429 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.890 5.825 2.190 1.00 0.00 H new TER 425 ASN A 30