USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, 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 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 Single : A 1 GLY N :NH3+ 142:sc= -0.0825 (180deg=-1.13) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 27:sc= 0.0511 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 170:sc= 0.918 (180deg=0.783) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0651 X(o=-0.065,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.765 8.606 -0.879 1.00 0.00 N ATOM 2 CA GLY A 1 5.950 9.603 -1.562 1.00 0.00 C ATOM 3 C GLY A 1 5.598 9.220 -2.993 1.00 0.00 C ATOM 4 O GLY A 1 5.302 10.082 -3.817 1.00 0.00 O ATOM 0 H1 GLY A 1 7.467 9.084 -0.278 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.156 8.005 -0.288 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.030 9.757 -0.998 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.483 10.554 -1.569 1.00 0.00 H new ATOM 8 N ILE A 2 5.626 7.926 -3.282 1.00 0.00 N ATOM 9 CA ILE A 2 5.314 7.414 -4.612 1.00 0.00 C ATOM 10 C ILE A 2 4.450 6.164 -4.482 1.00 0.00 C ATOM 11 O ILE A 2 4.739 5.295 -3.662 1.00 0.00 O ATOM 12 CB ILE A 2 6.609 7.063 -5.396 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.494 8.304 -5.560 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.279 6.467 -6.758 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.835 8.017 -6.201 1.00 0.00 C ATOM 0 H ILE A 2 5.865 7.202 -2.604 1.00 0.00 H new ATOM 0 HA ILE A 2 4.778 8.188 -5.161 1.00 0.00 H new ATOM 0 HB ILE A 2 7.157 6.317 -4.820 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.963 9.040 -6.164 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.659 8.754 -4.581 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.203 6.231 -7.285 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.694 5.557 -6.625 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.703 7.186 -7.340 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.404 8.943 -6.283 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.387 7.305 -5.587 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.681 7.596 -7.195 1.00 0.00 H new ATOM 27 N PRO A 3 3.368 6.050 -5.262 1.00 0.00 N ATOM 28 CA PRO A 3 2.481 4.888 -5.195 1.00 0.00 C ATOM 29 C PRO A 3 3.210 3.592 -5.530 1.00 0.00 C ATOM 30 O PRO A 3 4.062 3.559 -6.417 1.00 0.00 O ATOM 31 CB PRO A 3 1.399 5.185 -6.240 1.00 0.00 C ATOM 32 CG PRO A 3 1.985 6.234 -7.125 1.00 0.00 C ATOM 33 CD PRO A 3 2.917 7.033 -6.260 1.00 0.00 C ATOM 0 HA PRO A 3 2.080 4.742 -4.192 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.143 4.290 -6.807 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.482 5.536 -5.768 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.519 5.784 -7.962 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.205 6.868 -7.548 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.751 7.438 -6.833 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.410 7.878 -5.794 1.00 0.00 H new ATOM 41 N CYS A 4 2.883 2.526 -4.811 1.00 0.00 N ATOM 42 CA CYS A 4 3.538 1.237 -5.038 1.00 0.00 C ATOM 43 C CYS A 4 2.841 0.436 -6.134 1.00 0.00 C ATOM 44 O CYS A 4 3.128 -0.741 -6.332 1.00 0.00 O ATOM 45 CB CYS A 4 3.577 0.429 -3.743 1.00 0.00 C ATOM 46 SG CYS A 4 4.499 1.253 -2.410 1.00 0.00 S ATOM 0 H CYS A 4 2.178 2.523 -4.074 1.00 0.00 H new ATOM 0 HA CYS A 4 4.557 1.438 -5.369 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.557 0.242 -3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.030 -0.542 -3.942 1.00 0.00 H new ATOM 51 N GLY A 5 1.946 1.095 -6.858 1.00 0.00 N ATOM 52 CA GLY A 5 1.240 0.451 -7.947 1.00 0.00 C ATOM 53 C GLY A 5 0.275 -0.608 -7.475 1.00 0.00 C ATOM 54 O GLY A 5 0.004 -1.572 -8.185 1.00 0.00 O ATOM 0 H GLY A 5 1.695 2.072 -6.708 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.695 1.204 -8.516 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.963 -0.000 -8.626 1.00 0.00 H new HETATM 58 C GME A 6 -2.079 -0.734 -4.669 1.00 0.00 C HETATM 59 N GME A 6 -0.263 -0.420 -6.281 1.00 0.00 N HETATM 60 O GME A 6 -1.667 0.196 -3.968 1.00 0.00 O HETATM 61 CA GME A 6 -1.220 -1.369 -5.735 1.00 0.00 C HETATM 62 CB GME A 6 -0.538 -2.612 -5.163 1.00 0.00 C HETATM 63 CD GME A 6 0.981 -3.616 -3.413 1.00 0.00 C HETATM 64 CG GME A 6 0.319 -2.353 -3.933 1.00 0.00 C HETATM 65 CX GME A 6 -0.439 -5.024 -2.200 1.00 0.00 C HETATM 66 OE1 GME A 6 1.796 -4.206 -4.149 1.00 0.00 O HETATM 67 OE2 GME A 6 0.635 -4.076 -2.102 1.00 0.00 O HETATM 0 HA GME A 6 -1.852 -1.677 -6.568 1.00 0.00 H new HETATM 0 H3X GME A 6 -1.305 -4.547 -2.659 1.00 0.00 H new HETATM 0 H2X GME A 6 -0.124 -5.869 -2.812 1.00 0.00 H new HETATM 0 H2G GME A 6 1.086 -1.618 -4.176 1.00 0.00 H new HETATM 0 H2B GME A 6 -1.303 -3.346 -4.909 1.00 0.00 H new HETATM 0 H1X GME A 6 -0.705 -5.377 -1.204 1.00 0.00 H new HETATM 0 H1G GME A 6 -0.300 -1.920 -3.147 1.00 0.00 H new HETATM 0 H1B GME A 6 0.086 -3.057 -5.938 1.00 0.00 H new HETATM 0 H GME A 6 -0.239 0.538 -5.932 1.00 0.00 H new ATOM 77 N SER A 7 -3.275 -1.257 -4.556 1.00 0.00 N ATOM 78 CA SER A 7 -4.228 -0.783 -3.584 1.00 0.00 C ATOM 79 C SER A 7 -4.056 -1.535 -2.273 1.00 0.00 C ATOM 80 O SER A 7 -3.260 -2.466 -2.168 1.00 0.00 O ATOM 81 CB SER A 7 -5.651 -0.966 -4.105 1.00 0.00 C ATOM 82 OG SER A 7 -5.699 -0.798 -5.512 1.00 0.00 O ATOM 0 H SER A 7 -3.615 -2.024 -5.136 1.00 0.00 H new ATOM 0 HA SER A 7 -4.050 0.278 -3.411 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.015 -1.959 -3.840 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.314 -0.246 -3.626 1.00 0.00 H new ATOM 0 HG SER A 7 -6.619 -0.921 -5.825 1.00 0.00 H new ATOM 88 N CYS A 8 -4.820 -1.118 -1.296 1.00 0.00 N ATOM 89 CA CYS A 8 -4.802 -1.712 0.027 1.00 0.00 C ATOM 90 C CYS A 8 -6.241 -1.729 0.537 1.00 0.00 C ATOM 91 O CYS A 8 -6.550 -1.413 1.690 1.00 0.00 O ATOM 92 CB CYS A 8 -3.858 -0.894 0.924 1.00 0.00 C ATOM 93 SG CYS A 8 -3.794 -1.397 2.676 1.00 0.00 S ATOM 0 H CYS A 8 -5.482 -0.348 -1.392 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.427 -2.735 0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.851 -0.955 0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.159 0.153 0.877 1.00 0.00 H new ATOM 98 N VAL A 9 -7.136 -2.073 -0.382 1.00 0.00 N ATOM 99 CA VAL A 9 -8.560 -2.116 -0.103 1.00 0.00 C ATOM 100 C VAL A 9 -8.968 -3.429 0.546 1.00 0.00 C ATOM 101 O VAL A 9 -9.613 -3.436 1.595 1.00 0.00 O ATOM 102 CB VAL A 9 -9.387 -1.904 -1.391 1.00 0.00 C ATOM 103 CG1 VAL A 9 -10.878 -1.893 -1.086 1.00 0.00 C ATOM 104 CG2 VAL A 9 -8.974 -0.615 -2.086 1.00 0.00 C ATOM 0 H VAL A 9 -6.892 -2.329 -1.339 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.767 -1.304 0.595 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.186 -2.739 -2.063 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.437 -1.742 -2.009 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.165 -2.845 -0.639 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.101 -1.084 -0.391 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.567 -0.483 -2.991 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.141 0.229 -1.417 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.918 -0.666 -2.349 1.00 0.00 H new ATOM 114 N TRP A 10 -8.599 -4.522 -0.088 1.00 0.00 N ATOM 115 CA TRP A 10 -8.940 -5.849 0.409 1.00 0.00 C ATOM 116 C TRP A 10 -7.939 -6.323 1.449 1.00 0.00 C ATOM 117 O TRP A 10 -8.315 -6.777 2.527 1.00 0.00 O ATOM 118 CB TRP A 10 -9.002 -6.857 -0.745 1.00 0.00 C ATOM 119 CG TRP A 10 -10.121 -6.609 -1.716 1.00 0.00 C ATOM 120 CD1 TRP A 10 -10.409 -5.444 -2.371 1.00 0.00 C ATOM 121 CD2 TRP A 10 -11.107 -7.559 -2.142 1.00 0.00 C ATOM 122 NE1 TRP A 10 -11.510 -5.611 -3.174 1.00 0.00 N ATOM 123 CE2 TRP A 10 -11.956 -6.901 -3.052 1.00 0.00 C ATOM 124 CE3 TRP A 10 -11.352 -8.902 -1.844 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -13.032 -7.539 -3.663 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -12.421 -9.535 -2.452 1.00 0.00 C ATOM 127 CH2 TRP A 10 -13.248 -8.854 -3.353 1.00 0.00 C ATOM 0 H TRP A 10 -8.060 -4.523 -0.954 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.921 -5.781 0.880 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.055 -6.834 -1.285 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.109 -7.860 -0.332 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.851 -4.525 -2.271 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.928 -4.892 -3.765 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.718 -9.436 -1.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.673 -7.015 -4.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.621 -10.572 -2.228 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.073 -9.377 -3.813 1.00 0.00 H new ATOM 138 N ILE A 11 -6.660 -6.219 1.119 1.00 0.00 N ATOM 139 CA ILE A 11 -5.606 -6.652 2.028 1.00 0.00 C ATOM 140 C ILE A 11 -4.514 -5.598 2.150 1.00 0.00 C ATOM 141 O ILE A 11 -4.161 -4.934 1.174 1.00 0.00 O ATOM 142 CB ILE A 11 -4.959 -8.001 1.598 1.00 0.00 C ATOM 143 CG1 ILE A 11 -4.254 -7.895 0.230 1.00 0.00 C ATOM 144 CG2 ILE A 11 -5.996 -9.117 1.582 1.00 0.00 C ATOM 145 CD1 ILE A 11 -5.185 -7.836 -0.966 1.00 0.00 C ATOM 0 H ILE A 11 -6.327 -5.840 0.233 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.089 -6.797 2.994 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.197 -8.243 2.339 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.628 -7.003 0.229 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.590 -8.751 0.113 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.522 -10.050 1.279 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.421 -9.233 2.579 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.789 -8.867 0.877 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.597 -7.763 -1.881 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.794 -8.739 -0.998 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.833 -6.964 -0.880 1.00 0.00 H new ATOM 157 N PRO A 12 -3.970 -5.431 3.364 1.00 0.00 N ATOM 158 CA PRO A 12 -2.909 -4.465 3.631 1.00 0.00 C ATOM 159 C PRO A 12 -1.546 -4.979 3.170 1.00 0.00 C ATOM 160 O PRO A 12 -1.244 -6.169 3.286 1.00 0.00 O ATOM 161 CB PRO A 12 -2.953 -4.317 5.148 1.00 0.00 C ATOM 162 CG PRO A 12 -3.430 -5.638 5.641 1.00 0.00 C ATOM 163 CD PRO A 12 -4.348 -6.182 4.577 1.00 0.00 C ATOM 0 HA PRO A 12 -3.051 -3.525 3.099 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.970 -4.075 5.551 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.627 -3.515 5.449 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.592 -6.314 5.814 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.955 -5.532 6.590 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.211 -7.255 4.442 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.395 -6.024 4.834 1.00 0.00 H new ATOM 171 N CYS A 13 -0.727 -4.084 2.648 1.00 0.00 N ATOM 172 CA CYS A 13 0.598 -4.449 2.158 1.00 0.00 C ATOM 173 C CYS A 13 1.639 -4.395 3.267 1.00 0.00 C ATOM 174 O CYS A 13 2.656 -3.710 3.163 1.00 0.00 O ATOM 175 CB CYS A 13 0.993 -3.525 1.008 1.00 0.00 C ATOM 176 SG CYS A 13 0.558 -1.779 1.288 1.00 0.00 S ATOM 0 H CYS A 13 -0.954 -3.094 2.550 1.00 0.00 H new ATOM 0 HA CYS A 13 0.558 -5.477 1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.068 -3.601 0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.508 -3.869 0.094 1.00 0.00 H new ATOM 181 N ILE A 14 1.378 -5.144 4.323 1.00 0.00 N ATOM 182 CA ILE A 14 2.288 -5.206 5.459 1.00 0.00 C ATOM 183 C ILE A 14 2.826 -6.615 5.659 1.00 0.00 C ATOM 184 O ILE A 14 4.016 -6.880 5.445 1.00 0.00 O ATOM 185 CB ILE A 14 1.614 -4.721 6.763 1.00 0.00 C ATOM 186 CG1 ILE A 14 0.147 -5.163 6.827 1.00 0.00 C ATOM 187 CG2 ILE A 14 1.728 -3.207 6.882 1.00 0.00 C ATOM 188 CD1 ILE A 14 -0.537 -4.823 8.135 1.00 0.00 C ATOM 0 H ILE A 14 0.542 -5.720 4.420 1.00 0.00 H new ATOM 0 HA ILE A 14 3.118 -4.537 5.230 1.00 0.00 H new ATOM 0 HB ILE A 14 2.133 -5.178 7.606 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.400 -4.694 6.009 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.095 -6.240 6.670 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.250 -2.877 7.804 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.780 -2.921 6.897 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.236 -2.737 6.030 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.571 -5.167 8.105 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.015 -5.314 8.957 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.518 -3.744 8.286 1.00 0.00 H new ATOM 200 N SER A 15 1.942 -7.506 6.065 1.00 0.00 N ATOM 201 CA SER A 15 2.273 -8.909 6.316 1.00 0.00 C ATOM 202 C SER A 15 2.579 -9.674 5.024 1.00 0.00 C ATOM 203 O SER A 15 2.280 -10.862 4.900 1.00 0.00 O ATOM 204 CB SER A 15 1.113 -9.572 7.053 1.00 0.00 C ATOM 205 OG SER A 15 0.677 -8.763 8.135 1.00 0.00 O ATOM 0 H SER A 15 0.962 -7.281 6.234 1.00 0.00 H new ATOM 0 HA SER A 15 3.176 -8.938 6.926 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.286 -9.741 6.363 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.423 -10.549 7.425 1.00 0.00 H new ATOM 0 HG SER A 15 -0.068 -9.204 8.594 1.00 0.00 H new ATOM 211 N SER A 16 3.185 -8.988 4.076 1.00 0.00 N ATOM 212 CA SER A 16 3.555 -9.576 2.804 1.00 0.00 C ATOM 213 C SER A 16 4.934 -9.070 2.391 1.00 0.00 C ATOM 214 O SER A 16 5.408 -9.364 1.297 1.00 0.00 O ATOM 215 CB SER A 16 2.516 -9.220 1.739 1.00 0.00 C ATOM 216 OG SER A 16 1.204 -9.496 2.201 1.00 0.00 O ATOM 0 H SER A 16 3.436 -8.003 4.166 1.00 0.00 H new ATOM 0 HA SER A 16 3.589 -10.661 2.904 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.601 -8.164 1.481 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.713 -9.787 0.829 1.00 0.00 H new ATOM 0 HG SER A 16 0.556 -9.260 1.505 1.00 0.00 H new ATOM 222 N ALA A 17 5.569 -8.309 3.297 1.00 0.00 N ATOM 223 CA ALA A 17 6.900 -7.747 3.065 1.00 0.00 C ATOM 224 C ALA A 17 6.948 -6.928 1.779 1.00 0.00 C ATOM 225 O ALA A 17 7.886 -7.027 0.994 1.00 0.00 O ATOM 226 CB ALA A 17 7.957 -8.845 3.054 1.00 0.00 C ATOM 0 H ALA A 17 5.172 -8.070 4.206 1.00 0.00 H new ATOM 0 HA ALA A 17 7.120 -7.070 3.890 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.938 -8.404 2.880 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.956 -9.360 4.014 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.733 -9.557 2.260 1.00 0.00 H new ATOM 232 N ILE A 18 5.922 -6.116 1.585 1.00 0.00 N ATOM 233 CA ILE A 18 5.825 -5.266 0.404 1.00 0.00 C ATOM 234 C ILE A 18 6.731 -4.047 0.551 1.00 0.00 C ATOM 235 O ILE A 18 7.322 -3.574 -0.418 1.00 0.00 O ATOM 236 CB ILE A 18 4.369 -4.808 0.160 1.00 0.00 C ATOM 237 CG1 ILE A 18 3.445 -6.022 0.001 1.00 0.00 C ATOM 238 CG2 ILE A 18 4.278 -3.907 -1.067 1.00 0.00 C ATOM 239 CD1 ILE A 18 3.807 -6.923 -1.163 1.00 0.00 C ATOM 0 H ILE A 18 5.139 -6.026 2.233 1.00 0.00 H new ATOM 0 HA ILE A 18 6.148 -5.854 -0.455 1.00 0.00 H new ATOM 0 HB ILE A 18 4.045 -4.233 1.028 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.468 -6.607 0.921 1.00 0.00 H new ATOM 0 HG13 ILE A 18 2.421 -5.672 -0.128 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.243 -3.599 -1.216 1.00 0.00 H new ATOM 0 HG22 ILE A 18 4.901 -3.025 -0.918 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.625 -4.452 -1.945 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.108 -7.758 -1.208 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.755 -6.355 -2.092 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.819 -7.305 -1.027 1.00 0.00 H new ATOM 251 N GLY A 19 6.831 -3.545 1.775 1.00 0.00 N ATOM 252 CA GLY A 19 7.659 -2.385 2.035 1.00 0.00 C ATOM 253 C GLY A 19 6.969 -1.101 1.629 1.00 0.00 C ATOM 254 O GLY A 19 7.595 -0.186 1.095 1.00 0.00 O ATOM 0 H GLY A 19 6.352 -3.922 2.593 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.906 -2.345 3.096 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.599 -2.480 1.492 1.00 0.00 H new ATOM 258 N CYS A 20 5.674 -1.035 1.895 1.00 0.00 N ATOM 259 CA CYS A 20 4.881 0.135 1.567 1.00 0.00 C ATOM 260 C CYS A 20 3.923 0.454 2.699 1.00 0.00 C ATOM 261 O CYS A 20 3.543 -0.425 3.472 1.00 0.00 O ATOM 262 CB CYS A 20 4.089 -0.078 0.278 1.00 0.00 C ATOM 263 SG CYS A 20 5.116 -0.266 -1.214 1.00 0.00 S ATOM 0 H CYS A 20 5.148 -1.786 2.341 1.00 0.00 H new ATOM 0 HA CYS A 20 5.566 0.970 1.421 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.467 -0.966 0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.415 0.767 0.136 1.00 0.00 H new ATOM 268 N SER A 21 3.534 1.710 2.787 1.00 0.00 N ATOM 269 CA SER A 21 2.615 2.153 3.816 1.00 0.00 C ATOM 270 C SER A 21 1.203 2.241 3.257 1.00 0.00 C ATOM 271 O SER A 21 0.982 2.842 2.202 1.00 0.00 O ATOM 272 CB SER A 21 3.065 3.506 4.370 1.00 0.00 C ATOM 273 OG SER A 21 3.356 4.415 3.322 1.00 0.00 O ATOM 0 H SER A 21 3.843 2.447 2.153 1.00 0.00 H new ATOM 0 HA SER A 21 2.615 1.428 4.630 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.284 3.919 5.008 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.948 3.371 4.995 1.00 0.00 H new ATOM 0 HG SER A 21 2.832 4.178 2.529 1.00 0.00 H new ATOM 279 N CYS A 22 0.254 1.646 3.963 1.00 0.00 N ATOM 280 CA CYS A 22 -1.134 1.666 3.539 1.00 0.00 C ATOM 281 C CYS A 22 -1.779 2.983 3.956 1.00 0.00 C ATOM 282 O CYS A 22 -1.933 3.261 5.145 1.00 0.00 O ATOM 283 CB CYS A 22 -1.892 0.476 4.143 1.00 0.00 C ATOM 284 SG CYS A 22 -3.653 0.371 3.668 1.00 0.00 S ATOM 0 H CYS A 22 0.422 1.143 4.834 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.179 1.581 2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.393 -0.445 3.842 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.826 0.534 5.229 1.00 0.00 H new ATOM 289 N LYS A 23 -2.148 3.787 2.976 1.00 0.00 N ATOM 290 CA LYS A 23 -2.774 5.073 3.233 1.00 0.00 C ATOM 291 C LYS A 23 -3.961 5.245 2.304 1.00 0.00 C ATOM 292 O LYS A 23 -3.842 5.022 1.100 1.00 0.00 O ATOM 293 CB LYS A 23 -1.768 6.209 3.032 1.00 0.00 C ATOM 294 CG LYS A 23 -2.327 7.584 3.363 1.00 0.00 C ATOM 295 CD LYS A 23 -1.290 8.673 3.158 1.00 0.00 C ATOM 296 CE LYS A 23 -1.854 10.046 3.484 1.00 0.00 C ATOM 297 NZ LYS A 23 -0.845 11.121 3.291 1.00 0.00 N ATOM 0 H LYS A 23 -2.024 3.571 1.987 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.117 5.106 4.267 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.893 6.022 3.655 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.429 6.204 1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.195 7.785 2.736 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.671 7.598 4.397 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.423 8.475 3.789 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.943 8.657 2.125 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.719 10.243 2.851 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.205 10.059 4.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.269 12.041 3.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.030 10.948 3.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.529 11.126 2.300 1.00 0.00 H new ATOM 311 N SER A 24 -5.105 5.610 2.875 1.00 0.00 N ATOM 312 CA SER A 24 -6.336 5.787 2.108 1.00 0.00 C ATOM 313 C SER A 24 -6.651 4.512 1.336 1.00 0.00 C ATOM 314 O SER A 24 -7.147 4.539 0.211 1.00 0.00 O ATOM 315 CB SER A 24 -6.218 6.990 1.168 1.00 0.00 C ATOM 316 OG SER A 24 -5.885 8.168 1.890 1.00 0.00 O ATOM 0 H SER A 24 -5.206 5.790 3.874 1.00 0.00 H new ATOM 0 HA SER A 24 -7.158 5.986 2.795 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.456 6.794 0.414 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.160 7.137 0.639 1.00 0.00 H new ATOM 0 HG SER A 24 -5.813 8.923 1.269 1.00 0.00 H new ATOM 322 N LYS A 25 -6.342 3.402 1.988 1.00 0.00 N ATOM 323 CA LYS A 25 -6.544 2.062 1.448 1.00 0.00 C ATOM 324 C LYS A 25 -5.806 1.870 0.119 1.00 0.00 C ATOM 325 O LYS A 25 -6.262 1.140 -0.765 1.00 0.00 O ATOM 326 CB LYS A 25 -8.037 1.749 1.317 1.00 0.00 C ATOM 327 CG LYS A 25 -8.752 1.756 2.662 1.00 0.00 C ATOM 328 CD LYS A 25 -10.167 1.210 2.568 1.00 0.00 C ATOM 329 CE LYS A 25 -10.178 -0.257 2.164 1.00 0.00 C ATOM 330 NZ LYS A 25 -9.340 -1.102 3.063 1.00 0.00 N ATOM 0 H LYS A 25 -5.937 3.405 2.924 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.115 1.350 2.153 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.502 2.481 0.657 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.161 0.773 0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.183 1.161 3.376 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.783 2.775 3.049 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.667 1.326 3.530 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.734 1.792 1.842 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.204 -0.626 2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.816 -0.352 1.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.512 -2.106 2.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.335 -0.883 2.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.588 -0.907 4.054 1.00 0.00 H new ATOM 344 N VAL A 26 -4.642 2.503 0.017 1.00 0.00 N ATOM 345 CA VAL A 26 -3.778 2.407 -1.156 1.00 0.00 C ATOM 346 C VAL A 26 -2.334 2.328 -0.666 1.00 0.00 C ATOM 347 O VAL A 26 -1.990 2.960 0.331 1.00 0.00 O ATOM 348 CB VAL A 26 -3.934 3.620 -2.109 1.00 0.00 C ATOM 349 CG1 VAL A 26 -3.061 3.455 -3.345 1.00 0.00 C ATOM 350 CG2 VAL A 26 -5.389 3.816 -2.516 1.00 0.00 C ATOM 0 H VAL A 26 -4.268 3.103 0.752 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.060 1.520 -1.724 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.607 4.508 -1.568 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.188 4.318 -3.998 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.016 3.378 -3.045 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.353 2.551 -3.879 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.468 4.674 -3.184 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.747 2.923 -3.028 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.995 3.992 -1.627 1.00 0.00 H new ATOM 360 N CYS A 27 -1.493 1.544 -1.323 1.00 0.00 N ATOM 361 CA CYS A 27 -0.115 1.418 -0.874 1.00 0.00 C ATOM 362 C CYS A 27 0.782 2.466 -1.507 1.00 0.00 C ATOM 363 O CYS A 27 0.741 2.706 -2.719 1.00 0.00 O ATOM 364 CB CYS A 27 0.430 0.028 -1.145 1.00 0.00 C ATOM 365 SG CYS A 27 -0.535 -1.295 -0.350 1.00 0.00 S ATOM 0 H CYS A 27 -1.732 0.997 -2.150 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.118 1.584 0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.449 -0.143 -2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.461 -0.024 -0.795 1.00 0.00 H new ATOM 370 N TYR A 28 1.593 3.078 -0.665 1.00 0.00 N ATOM 371 CA TYR A 28 2.521 4.117 -1.085 1.00 0.00 C ATOM 372 C TYR A 28 3.868 3.957 -0.422 1.00 0.00 C ATOM 373 O TYR A 28 3.972 3.412 0.677 1.00 0.00 O ATOM 374 CB TYR A 28 1.982 5.502 -0.747 1.00 0.00 C ATOM 375 CG TYR A 28 1.192 6.141 -1.854 1.00 0.00 C ATOM 376 CD1 TYR A 28 -0.015 5.615 -2.279 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.672 7.277 -2.480 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.725 6.206 -3.300 1.00 0.00 C ATOM 379 CE2 TYR A 28 0.974 7.875 -3.499 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.227 7.338 -3.909 1.00 0.00 C ATOM 381 OH TYR A 28 -0.930 7.931 -4.932 1.00 0.00 O ATOM 0 H TYR A 28 1.629 2.870 0.333 1.00 0.00 H new ATOM 0 HA TYR A 28 2.634 4.016 -2.164 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.351 5.428 0.139 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.818 6.152 -0.490 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.406 4.728 -1.803 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.613 7.701 -2.161 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.666 5.785 -3.622 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.364 8.762 -3.977 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.442 8.719 -5.251 1.00 0.00 H new ATOM 391 N ARG A 29 4.895 4.439 -1.095 1.00 0.00 N ATOM 392 CA ARG A 29 6.243 4.361 -0.581 1.00 0.00 C ATOM 393 C ARG A 29 7.079 5.497 -1.109 1.00 0.00 C ATOM 394 O ARG A 29 7.063 5.808 -2.294 1.00 0.00 O ATOM 395 CB ARG A 29 6.852 3.038 -0.960 1.00 0.00 C ATOM 396 CG ARG A 29 8.197 2.729 -0.315 1.00 0.00 C ATOM 397 CD ARG A 29 9.349 3.129 -1.222 1.00 0.00 C ATOM 398 NE ARG A 29 9.208 2.557 -2.561 1.00 0.00 N ATOM 399 CZ ARG A 29 10.023 2.824 -3.580 1.00 0.00 C ATOM 400 NH1 ARG A 29 11.060 3.641 -3.413 1.00 0.00 N ATOM 401 NH2 ARG A 29 9.801 2.271 -4.770 1.00 0.00 N ATOM 0 H ARG A 29 4.817 4.892 -2.006 1.00 0.00 H new ATOM 0 HA ARG A 29 6.213 4.441 0.506 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.151 2.246 -0.696 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.972 3.010 -2.043 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.278 3.259 0.634 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.260 1.664 -0.092 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.395 4.216 -1.294 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.290 2.798 -0.782 1.00 0.00 H new ATOM 0 HE ARG A 29 8.435 1.912 -2.725 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.233 4.065 -2.502 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.682 3.843 -4.196 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.007 1.644 -4.901 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.424 2.475 -5.551 1.00 0.00 H new ATOM 415 N ASN A 30 7.805 6.087 -0.199 1.00 0.00 N ATOM 416 CA ASN A 30 8.697 7.220 -0.481 1.00 0.00 C ATOM 417 C ASN A 30 7.978 8.288 -1.306 1.00 0.00 C ATOM 418 O ASN A 30 8.504 8.798 -2.292 1.00 0.00 O ATOM 419 CB ASN A 30 9.963 6.751 -1.210 1.00 0.00 C ATOM 420 CG ASN A 30 11.087 7.771 -1.145 1.00 0.00 C ATOM 421 OD1 ASN A 30 11.640 8.028 -0.081 1.00 0.00 O ATOM 422 ND2 ASN A 30 11.420 8.364 -2.280 1.00 0.00 N ATOM 0 H ASN A 30 7.806 5.803 0.781 1.00 0.00 H new ATOM 0 HA ASN A 30 8.989 7.659 0.473 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.303 5.813 -0.772 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.722 6.547 -2.253 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.162 9.064 -2.291 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.935 8.121 -3.144 1.00 0.00 H new TER 429 ASN A 30