USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, 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 Single : A 1 GLY N :NH3+ 180:sc= -0.177 (180deg=-0.177) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -170:sc= -0.145 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -140:sc= 0.967 USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0296) USER MOD Single : A 24 SER OG : rot 180:sc= -0.838 USER MOD Single : A 25 LYS NZ :NH3+ -155:sc= 1.14 (180deg=0.66) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0536 X(o=-0.054,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.786 8.435 -0.435 1.00 0.00 N ATOM 2 CA GLY A 1 6.005 9.483 -1.083 1.00 0.00 C ATOM 3 C GLY A 1 5.644 9.165 -2.529 1.00 0.00 C ATOM 4 O GLY A 1 5.242 10.049 -3.281 1.00 0.00 O ATOM 0 H2 GLY A 1 6.997 8.715 0.544 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.089 9.646 -0.515 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.568 10.416 -1.054 1.00 0.00 H new ATOM 8 N ILE A 2 5.782 7.903 -2.913 1.00 0.00 N ATOM 9 CA ILE A 2 5.471 7.463 -4.267 1.00 0.00 C ATOM 10 C ILE A 2 4.571 6.231 -4.204 1.00 0.00 C ATOM 11 O ILE A 2 4.824 5.320 -3.423 1.00 0.00 O ATOM 12 CB ILE A 2 6.765 7.116 -5.049 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.703 8.325 -5.098 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.440 6.639 -6.461 1.00 0.00 C ATOM 15 CD1 ILE A 2 9.048 8.031 -5.728 1.00 0.00 C ATOM 0 H ILE A 2 6.111 7.158 -2.298 1.00 0.00 H new ATOM 0 HA ILE A 2 4.961 8.274 -4.786 1.00 0.00 H new ATOM 0 HB ILE A 2 7.268 6.304 -4.524 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.219 9.126 -5.656 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.860 8.692 -4.084 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.365 6.403 -6.987 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.814 5.748 -6.409 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.908 7.425 -6.997 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.656 8.936 -5.726 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.554 7.252 -5.158 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.903 7.693 -6.754 1.00 0.00 H new ATOM 27 N PRO A 3 3.496 6.180 -5.002 1.00 0.00 N ATOM 28 CA PRO A 3 2.578 5.041 -4.994 1.00 0.00 C ATOM 29 C PRO A 3 3.274 3.740 -5.386 1.00 0.00 C ATOM 30 O PRO A 3 4.134 3.727 -6.265 1.00 0.00 O ATOM 31 CB PRO A 3 1.510 5.418 -6.027 1.00 0.00 C ATOM 32 CG PRO A 3 2.130 6.490 -6.861 1.00 0.00 C ATOM 33 CD PRO A 3 3.085 7.220 -5.959 1.00 0.00 C ATOM 0 HA PRO A 3 2.168 4.858 -4.001 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.231 4.558 -6.636 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.601 5.773 -5.541 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.652 6.064 -7.718 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.371 7.166 -7.254 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.936 7.620 -6.511 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.605 8.062 -5.459 1.00 0.00 H new ATOM 41 N CYS A 4 2.906 2.651 -4.723 1.00 0.00 N ATOM 42 CA CYS A 4 3.521 1.352 -5.001 1.00 0.00 C ATOM 43 C CYS A 4 2.823 0.634 -6.155 1.00 0.00 C ATOM 44 O CYS A 4 3.177 -0.491 -6.498 1.00 0.00 O ATOM 45 CB CYS A 4 3.489 0.466 -3.755 1.00 0.00 C ATOM 46 SG CYS A 4 4.423 1.137 -2.342 1.00 0.00 S ATOM 0 H CYS A 4 2.192 2.637 -3.995 1.00 0.00 H new ATOM 0 HA CYS A 4 4.556 1.539 -5.288 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.452 0.318 -3.454 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.890 -0.515 -4.009 1.00 0.00 H new ATOM 51 N GLY A 5 1.844 1.298 -6.758 1.00 0.00 N ATOM 52 CA GLY A 5 1.129 0.715 -7.878 1.00 0.00 C ATOM 53 C GLY A 5 0.251 -0.443 -7.465 1.00 0.00 C ATOM 54 O GLY A 5 0.127 -1.430 -8.185 1.00 0.00 O ATOM 0 H GLY A 5 1.532 2.232 -6.491 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.515 1.481 -8.351 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.846 0.375 -8.625 1.00 0.00 H new HETATM 58 C GME A 6 -2.207 -0.770 -4.771 1.00 0.00 C HETATM 59 N GME A 6 -0.368 -0.313 -6.304 1.00 0.00 N HETATM 60 O GME A 6 -1.918 0.247 -4.130 1.00 0.00 O HETATM 61 CA GME A 6 -1.252 -1.348 -5.790 1.00 0.00 C HETATM 62 CB GME A 6 -0.464 -2.501 -5.167 1.00 0.00 C HETATM 63 CD GME A 6 1.362 -3.190 -3.561 1.00 0.00 C HETATM 64 CG GME A 6 0.437 -2.080 -4.019 1.00 0.00 C HETATM 65 CX GME A 6 3.291 -3.403 -4.862 1.00 0.00 C HETATM 66 OE1 GME A 6 0.859 -4.259 -3.162 1.00 0.00 O HETATM 67 OE2 GME A 6 2.774 -2.953 -3.602 1.00 0.00 O HETATM 0 HA GME A 6 -1.820 -1.741 -6.633 1.00 0.00 H new HETATM 0 H3X GME A 6 3.096 -4.469 -4.975 1.00 0.00 H new HETATM 0 H2X GME A 6 2.805 -2.857 -5.671 1.00 0.00 H new HETATM 0 H2G GME A 6 1.033 -1.221 -4.327 1.00 0.00 H new HETATM 0 H2B GME A 6 -1.165 -3.255 -4.809 1.00 0.00 H new HETATM 0 H1X GME A 6 4.366 -3.225 -4.899 1.00 0.00 H new HETATM 0 H1G GME A 6 -0.179 -1.757 -3.180 1.00 0.00 H new HETATM 0 H1B GME A 6 0.144 -2.972 -5.939 1.00 0.00 H new HETATM 0 H GME A 6 -0.453 0.645 -5.965 1.00 0.00 H new ATOM 77 N SER A 7 -3.346 -1.413 -4.639 1.00 0.00 N ATOM 78 CA SER A 7 -4.365 -0.977 -3.708 1.00 0.00 C ATOM 79 C SER A 7 -4.170 -1.624 -2.344 1.00 0.00 C ATOM 80 O SER A 7 -3.323 -2.494 -2.163 1.00 0.00 O ATOM 81 CB SER A 7 -5.752 -1.316 -4.245 1.00 0.00 C ATOM 82 OG SER A 7 -5.771 -1.267 -5.662 1.00 0.00 O ATOM 0 H SER A 7 -3.592 -2.248 -5.170 1.00 0.00 H new ATOM 0 HA SER A 7 -4.277 0.104 -3.595 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.044 -2.310 -3.907 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.484 -0.615 -3.843 1.00 0.00 H new ATOM 0 HG SER A 7 -6.669 -1.489 -5.985 1.00 0.00 H new ATOM 88 N CYS A 8 -4.973 -1.179 -1.404 1.00 0.00 N ATOM 89 CA CYS A 8 -4.944 -1.666 -0.036 1.00 0.00 C ATOM 90 C CYS A 8 -6.359 -1.562 0.533 1.00 0.00 C ATOM 91 O CYS A 8 -6.605 -0.975 1.585 1.00 0.00 O ATOM 92 CB CYS A 8 -3.930 -0.840 0.778 1.00 0.00 C ATOM 93 SG CYS A 8 -3.884 -1.197 2.569 1.00 0.00 S ATOM 0 H CYS A 8 -5.676 -0.458 -1.567 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.625 -2.707 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.935 -1.009 0.366 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.156 0.218 0.642 1.00 0.00 H new ATOM 98 N VAL A 9 -7.304 -2.112 -0.223 1.00 0.00 N ATOM 99 CA VAL A 9 -8.715 -2.074 0.146 1.00 0.00 C ATOM 100 C VAL A 9 -8.987 -2.906 1.393 1.00 0.00 C ATOM 101 O VAL A 9 -9.731 -2.485 2.282 1.00 0.00 O ATOM 102 CB VAL A 9 -9.611 -2.568 -1.013 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.078 -2.290 -0.718 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.195 -1.920 -2.325 1.00 0.00 C ATOM 0 H VAL A 9 -7.116 -2.593 -1.102 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.959 -1.034 0.361 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.482 -3.646 -1.107 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.690 -2.646 -1.547 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.370 -2.807 0.196 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.227 -1.218 -0.592 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.837 -2.280 -3.129 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.290 -0.837 -2.242 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.159 -2.177 -2.546 1.00 0.00 H new ATOM 114 N TRP A 10 -8.370 -4.073 1.455 1.00 0.00 N ATOM 115 CA TRP A 10 -8.522 -4.975 2.595 1.00 0.00 C ATOM 116 C TRP A 10 -7.190 -5.632 2.926 1.00 0.00 C ATOM 117 O TRP A 10 -6.759 -5.644 4.076 1.00 0.00 O ATOM 118 CB TRP A 10 -9.565 -6.068 2.315 1.00 0.00 C ATOM 119 CG TRP A 10 -10.986 -5.588 2.321 1.00 0.00 C ATOM 120 CD1 TRP A 10 -11.665 -5.006 1.289 1.00 0.00 C ATOM 121 CD2 TRP A 10 -11.904 -5.650 3.420 1.00 0.00 C ATOM 122 NE1 TRP A 10 -12.946 -4.704 1.677 1.00 0.00 N ATOM 123 CE2 TRP A 10 -13.118 -5.090 2.981 1.00 0.00 C ATOM 124 CE3 TRP A 10 -11.816 -6.125 4.732 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -14.235 -4.993 3.808 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -12.925 -6.027 5.550 1.00 0.00 C ATOM 127 CH2 TRP A 10 -14.121 -5.466 5.087 1.00 0.00 C ATOM 0 H TRP A 10 -7.752 -4.425 0.724 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.863 -4.378 3.441 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.351 -6.517 1.345 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.457 -6.855 3.062 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.253 -4.812 0.310 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.655 -4.264 1.090 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.898 -6.560 5.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.158 -4.560 3.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.868 -6.390 6.566 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.970 -5.405 5.752 1.00 0.00 H new ATOM 138 N ILE A 11 -6.547 -6.178 1.902 1.00 0.00 N ATOM 139 CA ILE A 11 -5.264 -6.840 2.073 1.00 0.00 C ATOM 140 C ILE A 11 -4.150 -5.826 2.310 1.00 0.00 C ATOM 141 O ILE A 11 -4.101 -4.780 1.659 1.00 0.00 O ATOM 142 CB ILE A 11 -4.911 -7.716 0.849 1.00 0.00 C ATOM 143 CG1 ILE A 11 -4.970 -6.890 -0.443 1.00 0.00 C ATOM 144 CG2 ILE A 11 -5.853 -8.911 0.769 1.00 0.00 C ATOM 145 CD1 ILE A 11 -4.533 -7.654 -1.676 1.00 0.00 C ATOM 0 H ILE A 11 -6.895 -6.174 0.943 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.353 -7.483 2.949 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.892 -8.085 0.967 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.990 -6.534 -0.590 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.338 -6.009 -0.330 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.595 -9.521 -0.097 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.759 -9.510 1.675 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.880 -8.559 0.671 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.602 -7.005 -2.549 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.503 -7.987 -1.551 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.180 -8.520 -1.816 1.00 0.00 H new ATOM 157 N PRO A 12 -3.244 -6.125 3.253 1.00 0.00 N ATOM 158 CA PRO A 12 -2.122 -5.243 3.582 1.00 0.00 C ATOM 159 C PRO A 12 -1.113 -5.157 2.439 1.00 0.00 C ATOM 160 O PRO A 12 -1.095 -6.009 1.546 1.00 0.00 O ATOM 161 CB PRO A 12 -1.488 -5.906 4.809 1.00 0.00 C ATOM 162 CG PRO A 12 -1.888 -7.337 4.720 1.00 0.00 C ATOM 163 CD PRO A 12 -3.245 -7.348 4.074 1.00 0.00 C ATOM 0 HA PRO A 12 -2.445 -4.218 3.762 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.403 -5.798 4.801 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.847 -5.452 5.733 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.170 -7.907 4.130 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.923 -7.795 5.709 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.393 -8.240 3.465 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.043 -7.333 4.816 1.00 0.00 H new ATOM 171 N CYS A 13 -0.272 -4.136 2.470 1.00 0.00 N ATOM 172 CA CYS A 13 0.729 -3.941 1.429 1.00 0.00 C ATOM 173 C CYS A 13 1.985 -4.738 1.731 1.00 0.00 C ATOM 174 O CYS A 13 3.085 -4.192 1.827 1.00 0.00 O ATOM 175 CB CYS A 13 1.078 -2.459 1.302 1.00 0.00 C ATOM 176 SG CYS A 13 -0.362 -1.357 1.147 1.00 0.00 S ATOM 0 H CYS A 13 -0.261 -3.428 3.204 1.00 0.00 H new ATOM 0 HA CYS A 13 0.310 -4.294 0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.657 -2.159 2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.720 -2.323 0.431 1.00 0.00 H new ATOM 181 N ILE A 14 1.802 -6.041 1.869 1.00 0.00 N ATOM 182 CA ILE A 14 2.901 -6.951 2.152 1.00 0.00 C ATOM 183 C ILE A 14 3.074 -7.925 0.996 1.00 0.00 C ATOM 184 O ILE A 14 4.170 -8.065 0.437 1.00 0.00 O ATOM 185 CB ILE A 14 2.659 -7.754 3.453 1.00 0.00 C ATOM 186 CG1 ILE A 14 2.345 -6.817 4.628 1.00 0.00 C ATOM 187 CG2 ILE A 14 3.867 -8.627 3.774 1.00 0.00 C ATOM 188 CD1 ILE A 14 3.472 -5.871 4.988 1.00 0.00 C ATOM 0 H ILE A 14 0.893 -6.496 1.789 1.00 0.00 H new ATOM 0 HA ILE A 14 3.801 -6.350 2.280 1.00 0.00 H new ATOM 0 HB ILE A 14 1.795 -8.400 3.296 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.459 -6.232 4.384 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.098 -7.419 5.502 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.679 -9.184 4.692 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.040 -9.325 2.955 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.747 -7.997 3.906 1.00 0.00 H new ATOM 0 HD11 ILE A 14 3.168 -5.245 5.827 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.355 -6.446 5.266 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.705 -5.240 4.130 1.00 0.00 H new ATOM 200 N SER A 15 1.962 -8.576 0.656 1.00 0.00 N ATOM 201 CA SER A 15 1.872 -9.558 -0.434 1.00 0.00 C ATOM 202 C SER A 15 2.695 -10.822 -0.152 1.00 0.00 C ATOM 203 O SER A 15 2.196 -11.937 -0.279 1.00 0.00 O ATOM 204 CB SER A 15 2.308 -8.925 -1.758 1.00 0.00 C ATOM 205 OG SER A 15 1.629 -7.700 -1.979 1.00 0.00 O ATOM 0 H SER A 15 1.075 -8.435 1.140 1.00 0.00 H new ATOM 0 HA SER A 15 0.828 -9.863 -0.506 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.384 -8.752 -1.747 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.104 -9.612 -2.579 1.00 0.00 H new ATOM 0 HG SER A 15 1.800 -7.392 -2.894 1.00 0.00 H new ATOM 211 N SER A 16 3.944 -10.620 0.230 1.00 0.00 N ATOM 212 CA SER A 16 4.870 -11.696 0.535 1.00 0.00 C ATOM 213 C SER A 16 6.220 -11.119 0.968 1.00 0.00 C ATOM 214 O SER A 16 6.972 -11.778 1.685 1.00 0.00 O ATOM 215 CB SER A 16 5.064 -12.612 -0.683 1.00 0.00 C ATOM 216 OG SER A 16 5.918 -13.702 -0.379 1.00 0.00 O ATOM 0 H SER A 16 4.349 -9.690 0.339 1.00 0.00 H new ATOM 0 HA SER A 16 4.451 -12.286 1.350 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.096 -12.988 -1.016 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.484 -12.038 -1.509 1.00 0.00 H new ATOM 0 HG SER A 16 6.021 -14.268 -1.172 1.00 0.00 H new ATOM 222 N ALA A 17 6.524 -9.892 0.523 1.00 0.00 N ATOM 223 CA ALA A 17 7.795 -9.247 0.861 1.00 0.00 C ATOM 224 C ALA A 17 7.797 -7.786 0.425 1.00 0.00 C ATOM 225 O ALA A 17 8.693 -7.335 -0.286 1.00 0.00 O ATOM 226 CB ALA A 17 8.961 -9.990 0.216 1.00 0.00 C ATOM 0 H ALA A 17 5.910 -9.331 -0.068 1.00 0.00 H new ATOM 0 HA ALA A 17 7.913 -9.283 1.944 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.897 -9.496 0.478 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.980 -11.019 0.575 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.840 -9.986 -0.867 1.00 0.00 H new ATOM 232 N ILE A 18 6.789 -7.055 0.863 1.00 0.00 N ATOM 233 CA ILE A 18 6.653 -5.650 0.541 1.00 0.00 C ATOM 234 C ILE A 18 6.371 -4.883 1.823 1.00 0.00 C ATOM 235 O ILE A 18 5.680 -5.381 2.708 1.00 0.00 O ATOM 236 CB ILE A 18 5.516 -5.409 -0.486 1.00 0.00 C ATOM 237 CG1 ILE A 18 5.762 -6.227 -1.756 1.00 0.00 C ATOM 238 CG2 ILE A 18 5.400 -3.929 -0.826 1.00 0.00 C ATOM 239 CD1 ILE A 18 4.648 -6.125 -2.775 1.00 0.00 C ATOM 0 H ILE A 18 6.041 -7.421 1.453 1.00 0.00 H new ATOM 0 HA ILE A 18 7.580 -5.301 0.087 1.00 0.00 H new ATOM 0 HB ILE A 18 4.577 -5.733 -0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.693 -5.896 -2.215 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.896 -7.273 -1.482 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.596 -3.783 -1.548 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.181 -3.364 0.080 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.340 -3.579 -1.254 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.895 -6.732 -3.646 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.718 -6.485 -2.335 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.527 -5.085 -3.079 1.00 0.00 H new ATOM 251 N GLY A 19 6.929 -3.693 1.928 1.00 0.00 N ATOM 252 CA GLY A 19 6.744 -2.886 3.115 1.00 0.00 C ATOM 253 C GLY A 19 6.141 -1.536 2.803 1.00 0.00 C ATOM 254 O GLY A 19 6.533 -0.519 3.377 1.00 0.00 O ATOM 0 H GLY A 19 7.512 -3.266 1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.099 -3.416 3.815 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.705 -2.746 3.610 1.00 0.00 H new ATOM 258 N CYS A 20 5.179 -1.522 1.896 1.00 0.00 N ATOM 259 CA CYS A 20 4.513 -0.295 1.521 1.00 0.00 C ATOM 260 C CYS A 20 3.533 0.130 2.599 1.00 0.00 C ATOM 261 O CYS A 20 2.995 -0.689 3.343 1.00 0.00 O ATOM 262 CB CYS A 20 3.797 -0.425 0.181 1.00 0.00 C ATOM 263 SG CYS A 20 4.918 -0.504 -1.253 1.00 0.00 S ATOM 0 H CYS A 20 4.844 -2.352 1.407 1.00 0.00 H new ATOM 0 HA CYS A 20 5.280 0.472 1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.179 -1.323 0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.124 0.423 0.057 1.00 0.00 H new ATOM 268 N SER A 21 3.316 1.420 2.667 1.00 0.00 N ATOM 269 CA SER A 21 2.415 2.005 3.639 1.00 0.00 C ATOM 270 C SER A 21 1.019 2.160 3.048 1.00 0.00 C ATOM 271 O SER A 21 0.864 2.627 1.919 1.00 0.00 O ATOM 272 CB SER A 21 2.963 3.362 4.083 1.00 0.00 C ATOM 273 OG SER A 21 4.332 3.254 4.452 1.00 0.00 O ATOM 0 H SER A 21 3.759 2.100 2.049 1.00 0.00 H new ATOM 0 HA SER A 21 2.343 1.346 4.504 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.855 4.086 3.275 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.382 3.736 4.926 1.00 0.00 H new ATOM 0 HG SER A 21 4.501 3.804 5.246 1.00 0.00 H new ATOM 279 N CYS A 22 0.011 1.763 3.808 1.00 0.00 N ATOM 280 CA CYS A 22 -1.368 1.862 3.355 1.00 0.00 C ATOM 281 C CYS A 22 -1.884 3.283 3.570 1.00 0.00 C ATOM 282 O CYS A 22 -1.779 3.834 4.666 1.00 0.00 O ATOM 283 CB CYS A 22 -2.241 0.849 4.104 1.00 0.00 C ATOM 284 SG CYS A 22 -3.922 0.648 3.427 1.00 0.00 S ATOM 0 H CYS A 22 0.122 1.369 4.742 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.414 1.634 2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.741 -0.120 4.093 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.318 1.157 5.147 1.00 0.00 H new ATOM 289 N LYS A 23 -2.421 3.874 2.515 1.00 0.00 N ATOM 290 CA LYS A 23 -2.941 5.230 2.564 1.00 0.00 C ATOM 291 C LYS A 23 -4.185 5.314 1.688 1.00 0.00 C ATOM 292 O LYS A 23 -4.105 5.108 0.480 1.00 0.00 O ATOM 293 CB LYS A 23 -1.859 6.210 2.072 1.00 0.00 C ATOM 294 CG LYS A 23 -2.109 7.680 2.404 1.00 0.00 C ATOM 295 CD LYS A 23 -3.206 8.303 1.546 1.00 0.00 C ATOM 296 CE LYS A 23 -2.888 8.225 0.057 1.00 0.00 C ATOM 297 NZ LYS A 23 -1.679 9.014 -0.303 1.00 0.00 N ATOM 0 H LYS A 23 -2.508 3.428 1.602 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.210 5.496 3.586 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.902 5.915 2.503 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.766 6.110 0.991 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.382 7.769 3.455 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.184 8.241 2.267 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.150 7.794 1.741 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.341 9.346 1.833 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.737 7.183 -0.226 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.741 8.590 -0.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.551 9.001 -1.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.797 9.996 0.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.843 8.597 0.155 1.00 0.00 H new ATOM 311 N SER A 24 -5.326 5.608 2.310 1.00 0.00 N ATOM 312 CA SER A 24 -6.606 5.714 1.600 1.00 0.00 C ATOM 313 C SER A 24 -6.864 4.471 0.759 1.00 0.00 C ATOM 314 O SER A 24 -7.303 4.552 -0.386 1.00 0.00 O ATOM 315 CB SER A 24 -6.637 6.973 0.730 1.00 0.00 C ATOM 316 OG SER A 24 -6.374 8.134 1.505 1.00 0.00 O ATOM 0 H SER A 24 -5.393 5.779 3.313 1.00 0.00 H new ATOM 0 HA SER A 24 -7.401 5.791 2.342 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.897 6.888 -0.066 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.612 7.064 0.251 1.00 0.00 H new ATOM 0 HG SER A 24 -6.397 8.925 0.927 1.00 0.00 H new ATOM 322 N LYS A 25 -6.577 3.327 1.361 1.00 0.00 N ATOM 323 CA LYS A 25 -6.747 2.022 0.725 1.00 0.00 C ATOM 324 C LYS A 25 -5.900 1.893 -0.543 1.00 0.00 C ATOM 325 O LYS A 25 -6.270 1.187 -1.486 1.00 0.00 O ATOM 326 CB LYS A 25 -8.225 1.738 0.437 1.00 0.00 C ATOM 327 CG LYS A 25 -9.044 1.537 1.701 1.00 0.00 C ATOM 328 CD LYS A 25 -10.443 1.030 1.396 1.00 0.00 C ATOM 329 CE LYS A 25 -11.214 0.735 2.674 1.00 0.00 C ATOM 330 NZ LYS A 25 -10.514 -0.265 3.530 1.00 0.00 N ATOM 0 H LYS A 25 -6.216 3.274 2.314 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.391 1.269 1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.645 2.566 -0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.304 0.848 -0.187 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.535 0.828 2.354 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.110 2.480 2.244 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.981 1.773 0.807 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.381 0.127 0.789 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.353 1.659 3.235 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.207 0.364 2.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.207 -0.749 4.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.034 -0.963 2.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.812 0.219 4.126 1.00 0.00 H new ATOM 344 N VAL A 26 -4.748 2.551 -0.534 1.00 0.00 N ATOM 345 CA VAL A 26 -3.797 2.511 -1.638 1.00 0.00 C ATOM 346 C VAL A 26 -2.395 2.405 -1.043 1.00 0.00 C ATOM 347 O VAL A 26 -2.121 3.013 -0.014 1.00 0.00 O ATOM 348 CB VAL A 26 -3.881 3.773 -2.535 1.00 0.00 C ATOM 349 CG1 VAL A 26 -2.899 3.684 -3.694 1.00 0.00 C ATOM 350 CG2 VAL A 26 -5.296 3.980 -3.060 1.00 0.00 C ATOM 0 H VAL A 26 -4.444 3.133 0.247 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.032 1.654 -2.269 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.614 4.632 -1.919 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.978 4.581 -4.308 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.884 3.598 -3.305 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.130 2.808 -4.300 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.325 4.872 -3.686 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.596 3.113 -3.649 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.981 4.103 -2.221 1.00 0.00 H new ATOM 360 N CYS A 27 -1.518 1.623 -1.648 1.00 0.00 N ATOM 361 CA CYS A 27 -0.179 1.461 -1.100 1.00 0.00 C ATOM 362 C CYS A 27 0.774 2.530 -1.609 1.00 0.00 C ATOM 363 O CYS A 27 0.762 2.895 -2.790 1.00 0.00 O ATOM 364 CB CYS A 27 0.375 0.083 -1.417 1.00 0.00 C ATOM 365 SG CYS A 27 -0.687 -1.283 -0.852 1.00 0.00 S ATOM 0 H CYS A 27 -1.702 1.098 -2.503 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.264 1.570 -0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.518 -0.002 -2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.358 -0.018 -0.956 1.00 0.00 H new ATOM 370 N TYR A 28 1.592 3.028 -0.697 1.00 0.00 N ATOM 371 CA TYR A 28 2.560 4.070 -0.997 1.00 0.00 C ATOM 372 C TYR A 28 3.896 3.817 -0.329 1.00 0.00 C ATOM 373 O TYR A 28 3.977 3.178 0.720 1.00 0.00 O ATOM 374 CB TYR A 28 2.053 5.425 -0.526 1.00 0.00 C ATOM 375 CG TYR A 28 1.280 6.189 -1.558 1.00 0.00 C ATOM 376 CD1 TYR A 28 -0.006 5.822 -1.918 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.848 7.292 -2.169 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.705 6.536 -2.864 1.00 0.00 C ATOM 379 CE2 TYR A 28 1.160 8.013 -3.110 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.120 7.634 -3.459 1.00 0.00 C ATOM 381 OH TYR A 28 -0.819 8.360 -4.393 1.00 0.00 O ATOM 0 H TYR A 28 1.604 2.720 0.275 1.00 0.00 H new ATOM 0 HA TYR A 28 2.693 4.062 -2.079 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.420 5.278 0.350 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.904 6.027 -0.207 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.466 4.964 -1.450 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.851 7.590 -1.900 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.706 6.238 -3.139 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.617 8.873 -3.576 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.264 9.101 -4.713 1.00 0.00 H new ATOM 391 N ARG A 29 4.939 4.344 -0.938 1.00 0.00 N ATOM 392 CA ARG A 29 6.275 4.208 -0.410 1.00 0.00 C ATOM 393 C ARG A 29 7.120 5.384 -0.819 1.00 0.00 C ATOM 394 O ARG A 29 7.138 5.786 -1.973 1.00 0.00 O ATOM 395 CB ARG A 29 6.915 2.944 -0.906 1.00 0.00 C ATOM 396 CG ARG A 29 8.150 2.513 -0.127 1.00 0.00 C ATOM 397 CD ARG A 29 7.790 1.734 1.135 1.00 0.00 C ATOM 398 NE ARG A 29 7.066 2.537 2.130 1.00 0.00 N ATOM 399 CZ ARG A 29 7.610 3.512 2.864 1.00 0.00 C ATOM 400 NH1 ARG A 29 8.888 3.845 2.704 1.00 0.00 N ATOM 401 NH2 ARG A 29 6.869 4.156 3.761 1.00 0.00 N ATOM 0 H ARG A 29 4.882 4.875 -1.807 1.00 0.00 H new ATOM 0 HA ARG A 29 6.205 4.170 0.677 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.179 2.141 -0.869 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.189 3.077 -1.952 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.783 1.896 -0.765 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.732 3.394 0.145 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.180 0.873 0.860 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.703 1.346 1.587 1.00 0.00 H new ATOM 0 HE ARG A 29 6.076 2.335 2.271 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.461 3.355 2.017 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.295 4.591 3.269 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.888 3.905 3.887 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.281 4.901 4.323 1.00 0.00 H new ATOM 415 N ASN A 30 7.818 5.902 0.155 1.00 0.00 N ATOM 416 CA ASN A 30 8.714 7.054 -0.015 1.00 0.00 C ATOM 417 C ASN A 30 8.035 8.179 -0.792 1.00 0.00 C ATOM 418 O ASN A 30 8.627 8.790 -1.677 1.00 0.00 O ATOM 419 CB ASN A 30 10.016 6.647 -0.717 1.00 0.00 C ATOM 420 CG ASN A 30 10.659 5.417 -0.107 1.00 0.00 C ATOM 421 OD1 ASN A 30 10.828 5.323 1.109 1.00 0.00 O ATOM 422 ND2 ASN A 30 11.020 4.460 -0.949 1.00 0.00 N ATOM 0 H ASN A 30 7.792 5.543 1.109 1.00 0.00 H new ATOM 0 HA ASN A 30 8.955 7.420 0.983 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.810 6.458 -1.771 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.720 7.478 -0.674 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.455 3.608 -0.596 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.863 4.576 -1.950 1.00 0.00 H new TER 429 ASN A 30