USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 hydrogens (9 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 H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 6 GME H2 : A 6 GME N : A 5 GLY C :(H bumps) USER MOD NoAdj-H: A 6 GME H : A 6 GME N : A 5 GLY C :(H bumps) USER MOD Set 1.1: A 21 SER OG : rot 164:sc= 0.979 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 169:sc= 1.86 (180deg=0.765) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.131 (180deg=-0.131) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0192 USER MOD Single : A 15 SER OG : rot 180:sc= 0.084 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 168:sc=-0.00568 (180deg=-0.159) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.16 K(o=-1.2,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.184 8.325 -0.326 1.00 0.00 N ATOM 2 CA GLY A 1 6.402 9.483 -0.732 1.00 0.00 C ATOM 3 C GLY A 1 5.921 9.416 -2.175 1.00 0.00 C ATOM 4 O GLY A 1 5.758 10.447 -2.824 1.00 0.00 O ATOM 0 H2 GLY A 1 7.479 8.436 0.665 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.538 9.577 -0.074 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.004 10.382 -0.599 1.00 0.00 H new ATOM 8 N ILE A 2 5.684 8.210 -2.671 1.00 0.00 N ATOM 9 CA ILE A 2 5.213 8.019 -4.035 1.00 0.00 C ATOM 10 C ILE A 2 4.359 6.747 -4.095 1.00 0.00 C ATOM 11 O ILE A 2 4.653 5.765 -3.410 1.00 0.00 O ATOM 12 CB ILE A 2 6.403 7.945 -5.042 1.00 0.00 C ATOM 13 CG1 ILE A 2 5.960 8.350 -6.450 1.00 0.00 C ATOM 14 CG2 ILE A 2 7.031 6.559 -5.076 1.00 0.00 C ATOM 15 CD1 ILE A 2 5.598 9.815 -6.575 1.00 0.00 C ATOM 0 H ILE A 2 5.811 7.345 -2.146 1.00 0.00 H new ATOM 0 HA ILE A 2 4.605 8.876 -4.325 1.00 0.00 H new ATOM 0 HB ILE A 2 7.157 8.651 -4.692 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.761 8.121 -7.153 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.100 7.746 -6.739 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.855 6.550 -5.789 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.406 6.305 -4.085 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.282 5.827 -5.379 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.294 10.029 -7.600 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.776 10.046 -5.897 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.463 10.427 -6.318 1.00 0.00 H new ATOM 27 N PRO A 3 3.260 6.749 -4.861 1.00 0.00 N ATOM 28 CA PRO A 3 2.375 5.587 -4.948 1.00 0.00 C ATOM 29 C PRO A 3 3.060 4.376 -5.564 1.00 0.00 C ATOM 30 O PRO A 3 3.837 4.503 -6.509 1.00 0.00 O ATOM 31 CB PRO A 3 1.229 6.063 -5.846 1.00 0.00 C ATOM 32 CG PRO A 3 1.777 7.231 -6.592 1.00 0.00 C ATOM 33 CD PRO A 3 2.772 7.877 -5.670 1.00 0.00 C ATOM 0 HA PRO A 3 2.050 5.259 -3.961 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.910 5.275 -6.528 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.358 6.346 -5.256 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.253 6.914 -7.520 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.984 7.929 -6.862 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.580 8.357 -6.222 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.308 8.646 -5.052 1.00 0.00 H new ATOM 41 N CYS A 4 2.764 3.201 -5.027 1.00 0.00 N ATOM 42 CA CYS A 4 3.360 1.974 -5.540 1.00 0.00 C ATOM 43 C CYS A 4 2.539 1.432 -6.704 1.00 0.00 C ATOM 44 O CYS A 4 3.089 1.051 -7.734 1.00 0.00 O ATOM 45 CB CYS A 4 3.475 0.929 -4.430 1.00 0.00 C ATOM 46 SG CYS A 4 4.560 1.436 -3.056 1.00 0.00 S ATOM 0 H CYS A 4 2.122 3.071 -4.245 1.00 0.00 H new ATOM 0 HA CYS A 4 4.363 2.201 -5.901 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.480 0.718 -4.037 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.853 -0.000 -4.856 1.00 0.00 H new ATOM 51 N GLY A 5 1.221 1.411 -6.547 1.00 0.00 N ATOM 52 CA GLY A 5 0.368 0.932 -7.615 1.00 0.00 C ATOM 53 C GLY A 5 -0.728 0.031 -7.107 1.00 0.00 C ATOM 54 O GLY A 5 -1.868 0.107 -7.559 1.00 0.00 O ATOM 0 H GLY A 5 0.731 1.715 -5.705 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.074 1.783 -8.134 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.971 0.392 -8.345 1.00 0.00 H new HETATM 58 C GME A 6 -2.194 -1.092 -4.540 1.00 0.00 C HETATM 59 N GME A 6 -0.378 -0.827 -6.167 1.00 0.00 N HETATM 60 O GME A 6 -1.755 -0.174 -3.845 1.00 0.00 O HETATM 61 CA GME A 6 -1.339 -1.757 -5.596 1.00 0.00 C HETATM 62 CB GME A 6 -0.647 -2.975 -4.991 1.00 0.00 C HETATM 63 CD GME A 6 1.104 -3.858 -3.391 1.00 0.00 C HETATM 64 CG GME A 6 0.387 -2.634 -3.928 1.00 0.00 C HETATM 65 CX GME A 6 0.027 -5.742 -2.518 1.00 0.00 C HETATM 66 OE1 GME A 6 2.119 -3.687 -2.687 1.00 0.00 O HETATM 67 OE2 GME A 6 0.579 -5.153 -3.707 1.00 0.00 O HETATM 0 HA GME A 6 -1.980 -2.085 -6.415 1.00 0.00 H new HETATM 0 H3X GME A 6 0.808 -5.838 -1.763 1.00 0.00 H new HETATM 0 H2X GME A 6 -0.772 -5.107 -2.135 1.00 0.00 H new HETATM 0 H2G GME A 6 1.119 -1.945 -4.348 1.00 0.00 H new HETATM 0 H2B GME A 6 -1.401 -3.629 -4.553 1.00 0.00 H new HETATM 0 H1X GME A 6 -0.374 -6.728 -2.753 1.00 0.00 H new HETATM 0 H1G GME A 6 -0.103 -2.115 -3.104 1.00 0.00 H new HETATM 0 H1B GME A 6 -0.162 -3.538 -5.788 1.00 0.00 H new ATOM 77 N SER A 7 -3.408 -1.582 -4.417 1.00 0.00 N ATOM 78 CA SER A 7 -4.339 -1.081 -3.431 1.00 0.00 C ATOM 79 C SER A 7 -4.198 -1.900 -2.160 1.00 0.00 C ATOM 80 O SER A 7 -3.586 -2.969 -2.167 1.00 0.00 O ATOM 81 CB SER A 7 -5.769 -1.169 -3.955 1.00 0.00 C ATOM 82 OG SER A 7 -5.781 -1.400 -5.354 1.00 0.00 O ATOM 0 H SER A 7 -3.776 -2.337 -4.996 1.00 0.00 H new ATOM 0 HA SER A 7 -4.117 -0.035 -3.222 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.299 -1.973 -3.445 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.301 -0.244 -3.730 1.00 0.00 H new ATOM 0 HG SER A 7 -6.708 -1.455 -5.669 1.00 0.00 H new ATOM 88 N CYS A 8 -4.757 -1.411 -1.076 1.00 0.00 N ATOM 89 CA CYS A 8 -4.677 -2.117 0.189 1.00 0.00 C ATOM 90 C CYS A 8 -6.033 -2.135 0.881 1.00 0.00 C ATOM 91 O CYS A 8 -6.131 -1.998 2.099 1.00 0.00 O ATOM 92 CB CYS A 8 -3.602 -1.490 1.082 1.00 0.00 C ATOM 93 SG CYS A 8 -3.816 0.296 1.390 1.00 0.00 S ATOM 0 H CYS A 8 -5.271 -0.531 -1.042 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.392 -3.151 -0.005 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.594 -2.012 2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.627 -1.652 0.622 1.00 0.00 H new ATOM 98 N VAL A 9 -7.080 -2.320 0.084 1.00 0.00 N ATOM 99 CA VAL A 9 -8.440 -2.374 0.605 1.00 0.00 C ATOM 100 C VAL A 9 -8.700 -3.721 1.260 1.00 0.00 C ATOM 101 O VAL A 9 -9.166 -3.800 2.393 1.00 0.00 O ATOM 102 CB VAL A 9 -9.484 -2.141 -0.509 1.00 0.00 C ATOM 103 CG1 VAL A 9 -10.887 -2.041 0.075 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.145 -0.896 -1.316 1.00 0.00 C ATOM 0 H VAL A 9 -7.012 -2.435 -0.927 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.538 -1.578 1.343 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.458 -2.999 -1.181 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.605 -1.877 -0.729 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.131 -2.967 0.596 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.931 -1.208 0.776 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.894 -0.752 -2.095 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.134 -0.027 -0.658 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.163 -1.016 -1.774 1.00 0.00 H new ATOM 114 N TRP A 10 -8.385 -4.776 0.529 1.00 0.00 N ATOM 115 CA TRP A 10 -8.569 -6.136 1.020 1.00 0.00 C ATOM 116 C TRP A 10 -7.328 -6.595 1.776 1.00 0.00 C ATOM 117 O TRP A 10 -7.412 -7.062 2.909 1.00 0.00 O ATOM 118 CB TRP A 10 -8.865 -7.097 -0.138 1.00 0.00 C ATOM 119 CG TRP A 10 -10.200 -6.870 -0.789 1.00 0.00 C ATOM 120 CD1 TRP A 10 -10.684 -5.697 -1.295 1.00 0.00 C ATOM 121 CD2 TRP A 10 -11.224 -7.849 -0.997 1.00 0.00 C ATOM 122 NE1 TRP A 10 -11.944 -5.887 -1.807 1.00 0.00 N ATOM 123 CE2 TRP A 10 -12.298 -7.201 -1.636 1.00 0.00 C ATOM 124 CE3 TRP A 10 -11.337 -9.212 -0.708 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -13.467 -7.868 -1.990 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -12.498 -9.873 -1.059 1.00 0.00 C ATOM 127 CH2 TRP A 10 -13.550 -9.201 -1.694 1.00 0.00 C ATOM 0 H TRP A 10 -7.998 -4.719 -0.413 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.421 -6.142 1.699 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.083 -6.996 -0.890 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.821 -8.121 0.232 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.153 -4.757 -1.293 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.522 -5.169 -2.243 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.531 -9.739 -0.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.279 -7.352 -2.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.596 -10.926 -0.840 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.445 -9.746 -1.955 1.00 0.00 H new ATOM 138 N ILE A 11 -6.175 -6.442 1.141 1.00 0.00 N ATOM 139 CA ILE A 11 -4.914 -6.820 1.755 1.00 0.00 C ATOM 140 C ILE A 11 -4.152 -5.569 2.188 1.00 0.00 C ATOM 141 O ILE A 11 -3.691 -4.787 1.356 1.00 0.00 O ATOM 142 CB ILE A 11 -4.049 -7.682 0.800 1.00 0.00 C ATOM 143 CG1 ILE A 11 -2.652 -7.910 1.392 1.00 0.00 C ATOM 144 CG2 ILE A 11 -3.961 -7.046 -0.586 1.00 0.00 C ATOM 145 CD1 ILE A 11 -1.760 -8.787 0.538 1.00 0.00 C ATOM 0 H ILE A 11 -6.088 -6.058 0.200 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.133 -7.428 2.633 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.532 -8.653 0.689 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.167 -6.945 1.535 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.755 -8.364 2.378 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.348 -7.672 -1.235 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.962 -6.955 -1.009 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.510 -6.057 -0.505 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.790 -8.901 1.023 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.222 -9.766 0.416 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.624 -8.325 -0.440 1.00 0.00 H new ATOM 157 N PRO A 12 -4.034 -5.344 3.499 1.00 0.00 N ATOM 158 CA PRO A 12 -3.348 -4.173 4.029 1.00 0.00 C ATOM 159 C PRO A 12 -1.834 -4.315 4.025 1.00 0.00 C ATOM 160 O PRO A 12 -1.269 -5.260 4.583 1.00 0.00 O ATOM 161 CB PRO A 12 -3.872 -4.080 5.453 1.00 0.00 C ATOM 162 CG PRO A 12 -4.149 -5.491 5.835 1.00 0.00 C ATOM 163 CD PRO A 12 -4.582 -6.194 4.573 1.00 0.00 C ATOM 0 HA PRO A 12 -3.539 -3.287 3.424 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.138 -3.624 6.118 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.773 -3.469 5.506 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.261 -5.961 6.257 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.928 -5.542 6.595 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.187 -7.208 4.523 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.667 -6.271 4.509 1.00 0.00 H new ATOM 171 N CYS A 13 -1.187 -3.354 3.411 1.00 0.00 N ATOM 172 CA CYS A 13 0.262 -3.323 3.338 1.00 0.00 C ATOM 173 C CYS A 13 0.818 -2.568 4.543 1.00 0.00 C ATOM 174 O CYS A 13 1.166 -1.389 4.465 1.00 0.00 O ATOM 175 CB CYS A 13 0.716 -2.700 2.013 1.00 0.00 C ATOM 176 SG CYS A 13 -0.267 -1.257 1.488 1.00 0.00 S ATOM 0 H CYS A 13 -1.645 -2.570 2.947 1.00 0.00 H new ATOM 0 HA CYS A 13 0.653 -4.340 3.367 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.760 -2.400 2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.670 -3.460 1.233 1.00 0.00 H new ATOM 181 N ILE A 14 0.852 -3.252 5.678 1.00 0.00 N ATOM 182 CA ILE A 14 1.326 -2.653 6.922 1.00 0.00 C ATOM 183 C ILE A 14 2.611 -3.320 7.399 1.00 0.00 C ATOM 184 O ILE A 14 3.478 -2.661 7.962 1.00 0.00 O ATOM 185 CB ILE A 14 0.256 -2.762 8.031 1.00 0.00 C ATOM 186 CG1 ILE A 14 -1.073 -2.163 7.551 1.00 0.00 C ATOM 187 CG2 ILE A 14 0.724 -2.063 9.304 1.00 0.00 C ATOM 188 CD1 ILE A 14 -2.207 -2.320 8.541 1.00 0.00 C ATOM 0 H ILE A 14 0.557 -4.224 5.765 1.00 0.00 H new ATOM 0 HA ILE A 14 1.526 -1.601 6.717 1.00 0.00 H new ATOM 0 HB ILE A 14 0.103 -3.817 8.256 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.929 -1.103 7.343 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.356 -2.637 6.611 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.045 -2.152 10.072 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.645 -2.528 9.657 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.907 -1.009 9.094 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.112 -1.872 8.131 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.380 -3.379 8.731 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.946 -1.822 9.475 1.00 0.00 H new ATOM 200 N SER A 15 2.673 -4.631 7.177 1.00 0.00 N ATOM 201 CA SER A 15 3.775 -5.526 7.556 1.00 0.00 C ATOM 202 C SER A 15 5.162 -4.939 7.316 1.00 0.00 C ATOM 203 O SER A 15 5.854 -5.290 6.358 1.00 0.00 O ATOM 204 CB SER A 15 3.629 -6.834 6.786 1.00 0.00 C ATOM 205 OG SER A 15 2.268 -7.243 6.753 1.00 0.00 O ATOM 0 H SER A 15 1.919 -5.128 6.703 1.00 0.00 H new ATOM 0 HA SER A 15 3.701 -5.685 8.632 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.002 -6.708 5.769 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.236 -7.608 7.255 1.00 0.00 H new ATOM 0 HG SER A 15 2.191 -8.083 6.254 1.00 0.00 H new ATOM 211 N SER A 16 5.528 -4.042 8.206 1.00 0.00 N ATOM 212 CA SER A 16 6.816 -3.341 8.186 1.00 0.00 C ATOM 213 C SER A 16 7.010 -2.579 6.879 1.00 0.00 C ATOM 214 O SER A 16 8.139 -2.308 6.467 1.00 0.00 O ATOM 215 CB SER A 16 7.957 -4.338 8.402 1.00 0.00 C ATOM 216 OG SER A 16 7.747 -5.101 9.580 1.00 0.00 O ATOM 0 H SER A 16 4.932 -3.766 8.986 1.00 0.00 H new ATOM 0 HA SER A 16 6.822 -2.613 8.997 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.032 -5.003 7.542 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.904 -3.803 8.474 1.00 0.00 H new ATOM 0 HG SER A 16 8.487 -5.732 9.697 1.00 0.00 H new ATOM 222 N ALA A 17 5.889 -2.238 6.247 1.00 0.00 N ATOM 223 CA ALA A 17 5.870 -1.505 4.982 1.00 0.00 C ATOM 224 C ALA A 17 6.784 -2.132 3.936 1.00 0.00 C ATOM 225 O ALA A 17 7.346 -1.441 3.083 1.00 0.00 O ATOM 226 CB ALA A 17 6.217 -0.038 5.202 1.00 0.00 C ATOM 0 H ALA A 17 4.960 -2.465 6.601 1.00 0.00 H new ATOM 0 HA ALA A 17 4.854 -1.566 4.591 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.197 0.488 4.247 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.490 0.410 5.879 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.213 0.039 5.638 1.00 0.00 H new ATOM 232 N ILE A 18 6.898 -3.447 3.990 1.00 0.00 N ATOM 233 CA ILE A 18 7.720 -4.188 3.037 1.00 0.00 C ATOM 234 C ILE A 18 7.060 -4.137 1.666 1.00 0.00 C ATOM 235 O ILE A 18 7.718 -3.972 0.636 1.00 0.00 O ATOM 236 CB ILE A 18 7.922 -5.659 3.473 1.00 0.00 C ATOM 237 CG1 ILE A 18 8.637 -5.722 4.828 1.00 0.00 C ATOM 238 CG2 ILE A 18 8.705 -6.437 2.421 1.00 0.00 C ATOM 239 CD1 ILE A 18 9.993 -5.046 4.840 1.00 0.00 C ATOM 0 H ILE A 18 6.431 -4.030 4.685 1.00 0.00 H new ATOM 0 HA ILE A 18 8.705 -3.722 2.999 1.00 0.00 H new ATOM 0 HB ILE A 18 6.940 -6.121 3.575 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.004 -5.257 5.584 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.760 -6.766 5.114 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.833 -7.468 2.751 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.159 -6.424 1.478 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.683 -5.976 2.281 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.434 -5.133 5.833 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.645 -5.525 4.110 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.877 -3.992 4.586 1.00 0.00 H new ATOM 251 N GLY A 19 5.742 -4.230 1.683 1.00 0.00 N ATOM 252 CA GLY A 19 4.966 -4.151 0.472 1.00 0.00 C ATOM 253 C GLY A 19 4.309 -2.799 0.374 1.00 0.00 C ATOM 254 O GLY A 19 3.155 -2.689 -0.032 1.00 0.00 O ATOM 0 H GLY A 19 5.190 -4.361 2.531 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.608 -4.317 -0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.209 -4.935 0.463 1.00 0.00 H new ATOM 258 N CYS A 20 5.063 -1.781 0.795 1.00 0.00 N ATOM 259 CA CYS A 20 4.601 -0.392 0.815 1.00 0.00 C ATOM 260 C CYS A 20 3.694 -0.154 2.016 1.00 0.00 C ATOM 261 O CYS A 20 3.226 -1.099 2.648 1.00 0.00 O ATOM 262 CB CYS A 20 3.874 -0.020 -0.482 1.00 0.00 C ATOM 263 SG CYS A 20 4.862 -0.266 -1.994 1.00 0.00 S ATOM 0 H CYS A 20 6.018 -1.899 1.134 1.00 0.00 H new ATOM 0 HA CYS A 20 5.479 0.248 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.963 -0.614 -0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.570 1.025 -0.427 1.00 0.00 H new ATOM 268 N SER A 21 3.461 1.108 2.336 1.00 0.00 N ATOM 269 CA SER A 21 2.615 1.467 3.462 1.00 0.00 C ATOM 270 C SER A 21 1.211 1.807 2.969 1.00 0.00 C ATOM 271 O SER A 21 1.048 2.626 2.063 1.00 0.00 O ATOM 272 CB SER A 21 3.217 2.659 4.216 1.00 0.00 C ATOM 273 OG SER A 21 2.537 2.904 5.439 1.00 0.00 O ATOM 0 H SER A 21 3.848 1.904 1.829 1.00 0.00 H new ATOM 0 HA SER A 21 2.553 0.619 4.144 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.271 2.468 4.418 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.169 3.549 3.588 1.00 0.00 H new ATOM 0 HG SER A 21 3.085 3.484 6.008 1.00 0.00 H new ATOM 279 N CYS A 22 0.208 1.165 3.556 1.00 0.00 N ATOM 280 CA CYS A 22 -1.183 1.388 3.175 1.00 0.00 C ATOM 281 C CYS A 22 -1.603 2.818 3.498 1.00 0.00 C ATOM 282 O CYS A 22 -1.400 3.296 4.620 1.00 0.00 O ATOM 283 CB CYS A 22 -2.091 0.388 3.900 1.00 0.00 C ATOM 284 SG CYS A 22 -3.849 0.460 3.415 1.00 0.00 S ATOM 0 H CYS A 22 0.333 0.481 4.303 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.280 1.237 2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.719 -0.620 3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.017 0.563 4.973 1.00 0.00 H new ATOM 289 N LYS A 23 -2.173 3.498 2.510 1.00 0.00 N ATOM 290 CA LYS A 23 -2.611 4.875 2.663 1.00 0.00 C ATOM 291 C LYS A 23 -3.726 5.174 1.668 1.00 0.00 C ATOM 292 O LYS A 23 -3.550 5.003 0.469 1.00 0.00 O ATOM 293 CB LYS A 23 -1.439 5.833 2.415 1.00 0.00 C ATOM 294 CG LYS A 23 -1.350 6.973 3.418 1.00 0.00 C ATOM 295 CD LYS A 23 -0.955 6.460 4.793 1.00 0.00 C ATOM 296 CE LYS A 23 0.419 5.803 4.765 1.00 0.00 C ATOM 297 NZ LYS A 23 0.593 4.839 5.882 1.00 0.00 N ATOM 0 H LYS A 23 -2.343 3.109 1.583 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.980 5.015 3.679 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.508 5.266 2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.530 6.251 1.412 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.620 7.707 3.076 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.311 7.484 3.479 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.951 7.286 5.504 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.697 5.742 5.142 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.556 5.287 3.815 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.190 6.571 4.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.456 4.280 5.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.674 5.358 6.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.229 4.203 5.923 1.00 0.00 H new ATOM 311 N SER A 24 -4.866 5.622 2.176 1.00 0.00 N ATOM 312 CA SER A 24 -6.017 5.954 1.336 1.00 0.00 C ATOM 313 C SER A 24 -6.415 4.793 0.424 1.00 0.00 C ATOM 314 O SER A 24 -6.705 4.978 -0.756 1.00 0.00 O ATOM 315 CB SER A 24 -5.729 7.215 0.517 1.00 0.00 C ATOM 316 OG SER A 24 -5.360 8.292 1.364 1.00 0.00 O ATOM 0 H SER A 24 -5.022 5.766 3.174 1.00 0.00 H new ATOM 0 HA SER A 24 -6.863 6.146 1.996 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.929 7.016 -0.196 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.611 7.488 -0.062 1.00 0.00 H new ATOM 0 HG SER A 24 -5.179 9.088 0.821 1.00 0.00 H new ATOM 322 N LYS A 25 -6.443 3.602 1.015 1.00 0.00 N ATOM 323 CA LYS A 25 -6.824 2.360 0.325 1.00 0.00 C ATOM 324 C LYS A 25 -5.813 1.926 -0.746 1.00 0.00 C ATOM 325 O LYS A 25 -6.090 0.999 -1.510 1.00 0.00 O ATOM 326 CB LYS A 25 -8.215 2.488 -0.310 1.00 0.00 C ATOM 327 CG LYS A 25 -9.332 2.737 0.691 1.00 0.00 C ATOM 328 CD LYS A 25 -10.689 2.770 0.003 1.00 0.00 C ATOM 329 CE LYS A 25 -11.811 3.074 0.984 1.00 0.00 C ATOM 330 NZ LYS A 25 -11.691 4.442 1.562 1.00 0.00 N ATOM 0 H LYS A 25 -6.200 3.464 1.996 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.837 1.588 1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.200 3.304 -1.032 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.435 1.576 -0.865 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.325 1.955 1.450 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.159 3.682 1.206 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.680 3.524 -0.784 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.876 1.810 -0.478 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.771 2.977 0.478 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.799 2.338 1.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.570 4.686 2.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.895 4.468 2.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.524 5.128 0.798 1.00 0.00 H new ATOM 344 N VAL A 26 -4.645 2.555 -0.788 1.00 0.00 N ATOM 345 CA VAL A 26 -3.613 2.186 -1.757 1.00 0.00 C ATOM 346 C VAL A 26 -2.248 2.170 -1.083 1.00 0.00 C ATOM 347 O VAL A 26 -2.036 2.850 -0.089 1.00 0.00 O ATOM 348 CB VAL A 26 -3.580 3.131 -2.984 1.00 0.00 C ATOM 349 CG1 VAL A 26 -4.772 2.878 -3.895 1.00 0.00 C ATOM 350 CG2 VAL A 26 -3.544 4.587 -2.555 1.00 0.00 C ATOM 0 H VAL A 26 -4.386 3.321 -0.166 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.861 1.190 -2.123 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.667 2.918 -3.540 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.727 3.553 -4.749 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.749 1.846 -4.246 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.695 3.053 -3.343 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.521 5.226 -3.438 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.432 4.815 -1.965 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.653 4.767 -1.954 1.00 0.00 H new ATOM 360 N CYS A 27 -1.328 1.376 -1.599 1.00 0.00 N ATOM 361 CA CYS A 27 -0.010 1.288 -0.993 1.00 0.00 C ATOM 362 C CYS A 27 0.927 2.351 -1.551 1.00 0.00 C ATOM 363 O CYS A 27 0.959 2.614 -2.760 1.00 0.00 O ATOM 364 CB CYS A 27 0.592 -0.097 -1.191 1.00 0.00 C ATOM 365 SG CYS A 27 -0.426 -1.457 -0.527 1.00 0.00 S ATOM 0 H CYS A 27 -1.464 0.791 -2.423 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.131 1.464 0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.750 -0.263 -2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.572 -0.126 -0.715 1.00 0.00 H new ATOM 370 N TYR A 28 1.677 2.961 -0.649 1.00 0.00 N ATOM 371 CA TYR A 28 2.621 4.018 -0.990 1.00 0.00 C ATOM 372 C TYR A 28 4.006 3.743 -0.449 1.00 0.00 C ATOM 373 O TYR A 28 4.167 3.037 0.548 1.00 0.00 O ATOM 374 CB TYR A 28 2.158 5.357 -0.439 1.00 0.00 C ATOM 375 CG TYR A 28 1.322 6.155 -1.393 1.00 0.00 C ATOM 376 CD1 TYR A 28 0.157 5.641 -1.934 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.714 7.428 -1.759 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.596 6.379 -2.817 1.00 0.00 C ATOM 379 CE2 TYR A 28 0.971 8.174 -2.640 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.187 7.648 -3.169 1.00 0.00 C ATOM 381 OH TYR A 28 -0.936 8.388 -4.054 1.00 0.00 O ATOM 0 H TYR A 28 1.650 2.738 0.346 1.00 0.00 H new ATOM 0 HA TYR A 28 2.662 4.048 -2.079 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.585 5.184 0.472 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.032 5.945 -0.160 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.165 4.647 -1.659 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.621 7.844 -1.345 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.503 5.967 -3.233 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.292 9.167 -2.917 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.510 9.259 -4.194 1.00 0.00 H new ATOM 391 N ARG A 29 5.003 4.314 -1.099 1.00 0.00 N ATOM 392 CA ARG A 29 6.377 4.140 -0.675 1.00 0.00 C ATOM 393 C ARG A 29 7.219 5.335 -1.051 1.00 0.00 C ATOM 394 O ARG A 29 7.065 5.896 -2.121 1.00 0.00 O ATOM 395 CB ARG A 29 6.963 2.899 -1.300 1.00 0.00 C ATOM 396 CG ARG A 29 8.287 2.471 -0.687 1.00 0.00 C ATOM 397 CD ARG A 29 8.880 1.258 -1.387 1.00 0.00 C ATOM 398 NE ARG A 29 7.934 0.146 -1.468 1.00 0.00 N ATOM 399 CZ ARG A 29 8.290 -1.140 -1.476 1.00 0.00 C ATOM 400 NH1 ARG A 29 9.567 -1.481 -1.337 1.00 0.00 N ATOM 401 NH2 ARG A 29 7.366 -2.084 -1.613 1.00 0.00 N ATOM 0 H ARG A 29 4.885 4.903 -1.924 1.00 0.00 H new ATOM 0 HA ARG A 29 6.379 4.039 0.410 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.248 2.082 -1.204 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.106 3.073 -2.366 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.994 3.299 -0.738 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.140 2.243 0.369 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.194 1.539 -2.392 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.773 0.934 -0.853 1.00 0.00 H new ATOM 0 HE ARG A 29 6.940 0.367 -1.522 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.278 -0.759 -1.224 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.836 -2.465 -1.344 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.384 -1.826 -1.712 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.638 -3.067 -1.619 1.00 0.00 H new ATOM 415 N ASN A 30 8.116 5.684 -0.153 1.00 0.00 N ATOM 416 CA ASN A 30 9.046 6.810 -0.335 1.00 0.00 C ATOM 417 C ASN A 30 8.350 8.049 -0.879 1.00 0.00 C ATOM 418 O ASN A 30 8.865 8.735 -1.759 1.00 0.00 O ATOM 419 CB ASN A 30 10.216 6.416 -1.246 1.00 0.00 C ATOM 420 CG ASN A 30 11.192 5.467 -0.575 1.00 0.00 C ATOM 421 OD1 ASN A 30 10.820 4.379 -0.135 1.00 0.00 O ATOM 422 ND2 ASN A 30 12.450 5.872 -0.493 1.00 0.00 N ATOM 0 H ASN A 30 8.232 5.198 0.736 1.00 0.00 H new ATOM 0 HA ASN A 30 9.436 7.058 0.652 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.825 5.948 -2.150 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.747 7.316 -1.557 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.150 5.275 -0.053 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.719 6.781 -0.870 1.00 0.00 H new TER 429 ASN A 30