USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 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 H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 23 LYS NZ :NH3+ -169:sc= 1.26 (180deg=-0.534) USER MOD Set 1.2: A 24 SER OG : rot -160:sc= 0.623 USER MOD Set 1.3: A 28 TYR OH : rot 180:sc= 0.394 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.173 (180deg=-0.173) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 97:sc= 1.22 USER MOD Single : A 16 SER OG : rot -96:sc= 1.11 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= -0.0122 (180deg=-0.311) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.0723 F(o=-1.7,f=-0.072) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.442 7.258 -1.726 1.00 0.00 N ATOM 2 CA GLY A 1 5.668 8.381 -1.234 1.00 0.00 C ATOM 3 C GLY A 1 4.275 8.473 -1.837 1.00 0.00 C ATOM 4 O GLY A 1 3.358 8.986 -1.199 1.00 0.00 O ATOM 0 H2 GLY A 1 7.378 7.257 -1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.581 8.304 -0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.208 9.304 -1.446 1.00 0.00 H new ATOM 8 N ILE A 2 4.111 7.987 -3.062 1.00 0.00 N ATOM 9 CA ILE A 2 2.817 8.037 -3.736 1.00 0.00 C ATOM 10 C ILE A 2 2.028 6.760 -3.480 1.00 0.00 C ATOM 11 O ILE A 2 2.492 5.673 -3.805 1.00 0.00 O ATOM 12 CB ILE A 2 2.995 8.222 -5.258 1.00 0.00 C ATOM 13 CG1 ILE A 2 3.915 9.413 -5.543 1.00 0.00 C ATOM 14 CG2 ILE A 2 1.643 8.411 -5.935 1.00 0.00 C ATOM 15 CD1 ILE A 2 4.190 9.635 -7.016 1.00 0.00 C ATOM 0 H ILE A 2 4.856 7.554 -3.609 1.00 0.00 H new ATOM 0 HA ILE A 2 2.270 8.889 -3.333 1.00 0.00 H new ATOM 0 HB ILE A 2 3.457 7.323 -5.667 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.466 10.315 -5.127 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.862 9.261 -5.025 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.788 8.540 -7.008 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.021 7.534 -5.756 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.152 9.294 -5.527 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.848 10.495 -7.138 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.669 8.750 -7.434 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.251 9.820 -7.538 1.00 0.00 H new ATOM 27 N PRO A 3 0.828 6.865 -2.889 1.00 0.00 N ATOM 28 CA PRO A 3 -0.008 5.699 -2.593 1.00 0.00 C ATOM 29 C PRO A 3 -0.302 4.858 -3.824 1.00 0.00 C ATOM 30 O PRO A 3 -0.752 5.366 -4.849 1.00 0.00 O ATOM 31 CB PRO A 3 -1.301 6.305 -2.051 1.00 0.00 C ATOM 32 CG PRO A 3 -0.890 7.628 -1.524 1.00 0.00 C ATOM 33 CD PRO A 3 0.188 8.117 -2.454 1.00 0.00 C ATOM 0 HA PRO A 3 0.489 5.023 -1.897 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.053 6.404 -2.834 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.735 5.682 -1.269 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.732 8.320 -1.502 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.519 7.545 -0.503 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.224 8.675 -3.295 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.892 8.777 -1.947 1.00 0.00 H new ATOM 41 N CYS A 4 -0.058 3.565 -3.701 1.00 0.00 N ATOM 42 CA CYS A 4 -0.303 2.627 -4.782 1.00 0.00 C ATOM 43 C CYS A 4 -1.798 2.378 -4.944 1.00 0.00 C ATOM 44 O CYS A 4 -2.221 1.608 -5.803 1.00 0.00 O ATOM 45 CB CYS A 4 0.391 1.298 -4.490 1.00 0.00 C ATOM 46 SG CYS A 4 2.196 1.419 -4.320 1.00 0.00 S ATOM 0 H CYS A 4 0.314 3.137 -2.853 1.00 0.00 H new ATOM 0 HA CYS A 4 0.094 3.057 -5.702 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.022 0.880 -3.572 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.159 0.597 -5.292 1.00 0.00 H new ATOM 51 N GLY A 5 -2.592 3.000 -4.080 1.00 0.00 N ATOM 52 CA GLY A 5 -4.024 2.799 -4.114 1.00 0.00 C ATOM 53 C GLY A 5 -4.411 1.646 -3.218 1.00 0.00 C ATOM 54 O GLY A 5 -5.493 1.628 -2.632 1.00 0.00 O ATOM 0 H GLY A 5 -2.266 3.641 -3.356 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.534 3.707 -3.791 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.346 2.599 -5.136 1.00 0.00 H new ATOM 58 N GLU A 6 -3.498 0.690 -3.108 1.00 0.00 N ATOM 59 CA GLU A 6 -3.687 -0.478 -2.281 1.00 0.00 C ATOM 60 C GLU A 6 -3.853 -0.077 -0.837 1.00 0.00 C ATOM 61 O GLU A 6 -3.149 0.795 -0.327 1.00 0.00 O ATOM 62 CB GLU A 6 -2.494 -1.413 -2.400 1.00 0.00 C ATOM 63 CG GLU A 6 -2.244 -1.899 -3.807 1.00 0.00 C ATOM 64 CD GLU A 6 -0.893 -2.572 -3.956 1.00 0.00 C ATOM 65 OE1 GLU A 6 -0.205 -2.775 -2.933 1.00 0.00 O ATOM 66 OE2 GLU A 6 -0.515 -2.905 -5.093 1.00 0.00 O ATOM 0 H GLU A 6 -2.603 0.710 -3.596 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.586 -0.991 -2.623 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.603 -0.899 -2.038 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.652 -2.274 -1.750 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.029 -2.600 -4.091 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.305 -1.056 -4.496 1.00 0.00 H new ATOM 73 N SER A 7 -4.775 -0.725 -0.192 1.00 0.00 N ATOM 74 CA SER A 7 -5.047 -0.466 1.205 1.00 0.00 C ATOM 75 C SER A 7 -4.766 -1.717 2.019 1.00 0.00 C ATOM 76 O SER A 7 -5.311 -2.784 1.740 1.00 0.00 O ATOM 77 CB SER A 7 -6.498 -0.041 1.388 1.00 0.00 C ATOM 78 OG SER A 7 -6.907 0.839 0.354 1.00 0.00 O ATOM 0 H SER A 7 -5.362 -1.447 -0.609 1.00 0.00 H new ATOM 0 HA SER A 7 -4.401 0.341 1.550 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.140 -0.922 1.395 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.618 0.448 2.355 1.00 0.00 H new ATOM 0 HG SER A 7 -7.842 1.096 0.494 1.00 0.00 H new ATOM 84 N CYS A 8 -3.932 -1.580 3.029 1.00 0.00 N ATOM 85 CA CYS A 8 -3.592 -2.703 3.888 1.00 0.00 C ATOM 86 C CYS A 8 -4.507 -2.734 5.105 1.00 0.00 C ATOM 87 O CYS A 8 -4.065 -2.895 6.240 1.00 0.00 O ATOM 88 CB CYS A 8 -2.114 -2.655 4.291 1.00 0.00 C ATOM 89 SG CYS A 8 -1.461 -0.977 4.574 1.00 0.00 S ATOM 0 H CYS A 8 -3.475 -0.703 3.278 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.745 -3.628 3.332 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.979 -3.242 5.200 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.522 -3.135 3.511 1.00 0.00 H new ATOM 94 N VAL A 9 -5.801 -2.580 4.842 1.00 0.00 N ATOM 95 CA VAL A 9 -6.809 -2.599 5.890 1.00 0.00 C ATOM 96 C VAL A 9 -7.026 -4.029 6.368 1.00 0.00 C ATOM 97 O VAL A 9 -7.201 -4.279 7.560 1.00 0.00 O ATOM 98 CB VAL A 9 -8.149 -2.008 5.395 1.00 0.00 C ATOM 99 CG1 VAL A 9 -9.179 -1.976 6.515 1.00 0.00 C ATOM 100 CG2 VAL A 9 -7.939 -0.614 4.822 1.00 0.00 C ATOM 0 H VAL A 9 -6.176 -2.440 3.904 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.451 -1.983 6.715 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.531 -2.654 4.604 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.112 -1.556 6.139 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.356 -2.989 6.875 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.807 -1.360 7.334 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.893 -0.214 4.479 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.529 0.038 5.593 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.245 -0.666 3.983 1.00 0.00 H new ATOM 110 N TRP A 10 -7.007 -4.958 5.419 1.00 0.00 N ATOM 111 CA TRP A 10 -7.191 -6.366 5.709 1.00 0.00 C ATOM 112 C TRP A 10 -6.085 -7.182 5.050 1.00 0.00 C ATOM 113 O TRP A 10 -5.435 -8.009 5.688 1.00 0.00 O ATOM 114 CB TRP A 10 -8.545 -6.843 5.183 1.00 0.00 C ATOM 115 CG TRP A 10 -9.720 -6.086 5.727 1.00 0.00 C ATOM 116 CD1 TRP A 10 -10.438 -5.117 5.086 1.00 0.00 C ATOM 117 CD2 TRP A 10 -10.305 -6.229 7.024 1.00 0.00 C ATOM 118 NE1 TRP A 10 -11.441 -4.657 5.904 1.00 0.00 N ATOM 119 CE2 TRP A 10 -11.380 -5.324 7.100 1.00 0.00 C ATOM 120 CE3 TRP A 10 -10.027 -7.039 8.128 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -12.176 -5.207 8.236 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -10.817 -6.922 9.256 1.00 0.00 C ATOM 123 CH2 TRP A 10 -11.882 -6.012 9.302 1.00 0.00 C ATOM 0 H TRP A 10 -6.864 -4.752 4.430 1.00 0.00 H new ATOM 0 HA TRP A 10 -7.154 -6.503 6.790 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.548 -6.763 4.096 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.664 -7.899 5.425 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.245 -4.764 4.084 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.121 -3.936 5.661 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.209 -7.744 8.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -12.996 -4.506 8.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -10.610 -7.542 10.116 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -12.483 -5.945 10.197 1.00 0.00 H new ATOM 134 N ILE A 11 -5.884 -6.942 3.761 1.00 0.00 N ATOM 135 CA ILE A 11 -4.869 -7.642 2.997 1.00 0.00 C ATOM 136 C ILE A 11 -3.654 -6.750 2.763 1.00 0.00 C ATOM 137 O ILE A 11 -3.788 -5.540 2.581 1.00 0.00 O ATOM 138 CB ILE A 11 -5.408 -8.146 1.632 1.00 0.00 C ATOM 139 CG1 ILE A 11 -5.815 -6.983 0.703 1.00 0.00 C ATOM 140 CG2 ILE A 11 -6.576 -9.100 1.844 1.00 0.00 C ATOM 141 CD1 ILE A 11 -7.109 -6.287 1.083 1.00 0.00 C ATOM 0 H ILE A 11 -6.418 -6.261 3.222 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.576 -8.509 3.589 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.598 -8.682 1.138 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.012 -6.246 0.694 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.909 -7.365 -0.314 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.944 -9.445 0.878 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.245 -9.955 2.433 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.377 -8.583 2.373 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.313 -5.485 0.374 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.928 -7.006 1.063 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.017 -5.870 2.086 1.00 0.00 H new ATOM 153 N PRO A 12 -2.450 -7.337 2.775 1.00 0.00 N ATOM 154 CA PRO A 12 -1.209 -6.595 2.561 1.00 0.00 C ATOM 155 C PRO A 12 -1.028 -6.171 1.107 1.00 0.00 C ATOM 156 O PRO A 12 -1.704 -6.679 0.211 1.00 0.00 O ATOM 157 CB PRO A 12 -0.120 -7.586 2.963 1.00 0.00 C ATOM 158 CG PRO A 12 -0.728 -8.932 2.762 1.00 0.00 C ATOM 159 CD PRO A 12 -2.207 -8.774 2.997 1.00 0.00 C ATOM 0 HA PRO A 12 -1.191 -5.668 3.134 1.00 0.00 H new ATOM 0 HB2 PRO A 12 0.773 -7.461 2.350 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.182 -7.441 4.000 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.533 -9.299 1.754 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.301 -9.658 3.454 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.789 -9.388 2.310 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.485 -9.075 4.007 1.00 0.00 H new ATOM 167 N CYS A 13 -0.114 -5.234 0.894 1.00 0.00 N ATOM 168 CA CYS A 13 0.183 -4.712 -0.432 1.00 0.00 C ATOM 169 C CYS A 13 0.541 -5.829 -1.404 1.00 0.00 C ATOM 170 O CYS A 13 1.458 -6.615 -1.146 1.00 0.00 O ATOM 171 CB CYS A 13 1.365 -3.754 -0.333 1.00 0.00 C ATOM 172 SG CYS A 13 1.352 -2.727 1.171 1.00 0.00 S ATOM 0 H CYS A 13 0.443 -4.814 1.638 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.705 -4.201 -0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.291 -4.329 -0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.367 -3.103 -1.207 1.00 0.00 H new ATOM 177 N ILE A 14 -0.156 -5.884 -2.530 1.00 0.00 N ATOM 178 CA ILE A 14 0.130 -6.893 -3.534 1.00 0.00 C ATOM 179 C ILE A 14 1.384 -6.498 -4.305 1.00 0.00 C ATOM 180 O ILE A 14 2.223 -7.341 -4.623 1.00 0.00 O ATOM 181 CB ILE A 14 -1.055 -7.129 -4.503 1.00 0.00 C ATOM 182 CG1 ILE A 14 -1.519 -5.816 -5.139 1.00 0.00 C ATOM 183 CG2 ILE A 14 -2.206 -7.805 -3.770 1.00 0.00 C ATOM 184 CD1 ILE A 14 -2.607 -5.989 -6.179 1.00 0.00 C ATOM 0 H ILE A 14 -0.916 -5.247 -2.768 1.00 0.00 H new ATOM 0 HA ILE A 14 0.294 -7.838 -3.016 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.715 -7.785 -5.304 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.882 -5.152 -4.355 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.663 -5.325 -5.601 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -3.033 -7.966 -4.461 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.872 -8.764 -3.374 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.538 -7.170 -2.949 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.882 -5.015 -6.583 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.242 -6.626 -6.985 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.480 -6.451 -5.718 1.00 0.00 H new ATOM 196 N SER A 15 1.527 -5.203 -4.573 1.00 0.00 N ATOM 197 CA SER A 15 2.696 -4.697 -5.274 1.00 0.00 C ATOM 198 C SER A 15 3.783 -4.311 -4.272 1.00 0.00 C ATOM 199 O SER A 15 4.550 -3.372 -4.498 1.00 0.00 O ATOM 200 CB SER A 15 2.325 -3.487 -6.131 1.00 0.00 C ATOM 201 OG SER A 15 1.176 -3.744 -6.918 1.00 0.00 O ATOM 0 H SER A 15 0.847 -4.488 -4.314 1.00 0.00 H new ATOM 0 HA SER A 15 3.075 -5.484 -5.926 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.142 -2.626 -5.488 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.162 -3.228 -6.780 1.00 0.00 H new ATOM 0 HG SER A 15 0.384 -3.380 -6.470 1.00 0.00 H new ATOM 207 N SER A 16 3.844 -5.041 -3.166 1.00 0.00 N ATOM 208 CA SER A 16 4.830 -4.787 -2.127 1.00 0.00 C ATOM 209 C SER A 16 6.246 -4.941 -2.673 1.00 0.00 C ATOM 210 O SER A 16 7.099 -4.082 -2.464 1.00 0.00 O ATOM 211 CB SER A 16 4.593 -5.742 -0.961 1.00 0.00 C ATOM 212 OG SER A 16 4.191 -7.017 -1.435 1.00 0.00 O ATOM 0 H SER A 16 3.216 -5.820 -2.966 1.00 0.00 H new ATOM 0 HA SER A 16 4.722 -3.761 -1.776 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.505 -5.838 -0.371 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.827 -5.335 -0.300 1.00 0.00 H new ATOM 0 HG SER A 16 3.213 -7.082 -1.411 1.00 0.00 H new ATOM 218 N ALA A 17 6.476 -6.033 -3.395 1.00 0.00 N ATOM 219 CA ALA A 17 7.778 -6.307 -3.994 1.00 0.00 C ATOM 220 C ALA A 17 8.112 -5.281 -5.071 1.00 0.00 C ATOM 221 O ALA A 17 9.274 -5.067 -5.406 1.00 0.00 O ATOM 222 CB ALA A 17 7.806 -7.714 -4.572 1.00 0.00 C ATOM 0 H ALA A 17 5.772 -6.747 -3.580 1.00 0.00 H new ATOM 0 HA ALA A 17 8.535 -6.233 -3.213 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.783 -7.906 -5.016 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.620 -8.437 -3.778 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.035 -7.809 -5.337 1.00 0.00 H new ATOM 228 N ILE A 18 7.075 -4.651 -5.604 1.00 0.00 N ATOM 229 CA ILE A 18 7.231 -3.641 -6.641 1.00 0.00 C ATOM 230 C ILE A 18 7.730 -2.330 -6.042 1.00 0.00 C ATOM 231 O ILE A 18 8.388 -1.533 -6.710 1.00 0.00 O ATOM 232 CB ILE A 18 5.905 -3.402 -7.396 1.00 0.00 C ATOM 233 CG1 ILE A 18 5.334 -4.728 -7.916 1.00 0.00 C ATOM 234 CG2 ILE A 18 6.100 -2.421 -8.546 1.00 0.00 C ATOM 235 CD1 ILE A 18 6.246 -5.456 -8.883 1.00 0.00 C ATOM 0 H ILE A 18 6.107 -4.824 -5.332 1.00 0.00 H new ATOM 0 HA ILE A 18 7.969 -4.011 -7.353 1.00 0.00 H new ATOM 0 HB ILE A 18 5.193 -2.967 -6.695 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.127 -5.380 -7.067 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.381 -4.533 -8.408 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.151 -2.271 -9.061 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.456 -1.468 -8.155 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.833 -2.822 -9.246 1.00 0.00 H new ATOM 0 HD11 ILE A 18 5.770 -6.383 -9.204 1.00 0.00 H new ATOM 0 HD12 ILE A 18 6.434 -4.825 -9.752 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.191 -5.685 -8.390 1.00 0.00 H new ATOM 247 N GLY A 19 7.419 -2.120 -4.774 1.00 0.00 N ATOM 248 CA GLY A 19 7.854 -0.914 -4.100 1.00 0.00 C ATOM 249 C GLY A 19 6.825 -0.363 -3.133 1.00 0.00 C ATOM 250 O GLY A 19 7.101 0.594 -2.410 1.00 0.00 O ATOM 0 H GLY A 19 6.874 -2.762 -4.198 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.777 -1.122 -3.558 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.086 -0.153 -4.845 1.00 0.00 H new ATOM 254 N CYS A 20 5.632 -0.946 -3.121 1.00 0.00 N ATOM 255 CA CYS A 20 4.582 -0.474 -2.231 1.00 0.00 C ATOM 256 C CYS A 20 4.816 -0.946 -0.800 1.00 0.00 C ATOM 257 O CYS A 20 5.113 -2.113 -0.551 1.00 0.00 O ATOM 258 CB CYS A 20 3.212 -0.939 -2.705 1.00 0.00 C ATOM 259 SG CYS A 20 2.840 -0.503 -4.434 1.00 0.00 S ATOM 0 H CYS A 20 5.371 -1.737 -3.710 1.00 0.00 H new ATOM 0 HA CYS A 20 4.611 0.615 -2.249 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.148 -2.021 -2.592 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.449 -0.505 -2.059 1.00 0.00 H new ATOM 264 N SER A 21 4.665 -0.024 0.128 1.00 0.00 N ATOM 265 CA SER A 21 4.841 -0.297 1.544 1.00 0.00 C ATOM 266 C SER A 21 3.612 0.175 2.314 1.00 0.00 C ATOM 267 O SER A 21 3.084 1.256 2.047 1.00 0.00 O ATOM 268 CB SER A 21 6.097 0.406 2.062 1.00 0.00 C ATOM 269 OG SER A 21 7.226 0.075 1.272 1.00 0.00 O ATOM 0 H SER A 21 4.415 0.943 -0.078 1.00 0.00 H new ATOM 0 HA SER A 21 4.960 -1.370 1.691 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.945 1.485 2.051 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.277 0.120 3.098 1.00 0.00 H new ATOM 0 HG SER A 21 8.016 0.537 1.621 1.00 0.00 H new ATOM 275 N CYS A 22 3.149 -0.644 3.245 1.00 0.00 N ATOM 276 CA CYS A 22 1.970 -0.319 4.037 1.00 0.00 C ATOM 277 C CYS A 22 2.237 0.841 4.992 1.00 0.00 C ATOM 278 O CYS A 22 3.190 0.812 5.771 1.00 0.00 O ATOM 279 CB CYS A 22 1.511 -1.548 4.824 1.00 0.00 C ATOM 280 SG CYS A 22 0.059 -1.257 5.888 1.00 0.00 S ATOM 0 H CYS A 22 3.573 -1.543 3.473 1.00 0.00 H new ATOM 0 HA CYS A 22 1.182 -0.012 3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.278 -2.349 4.122 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.337 -1.898 5.444 1.00 0.00 H new ATOM 285 N LYS A 23 1.381 1.851 4.928 1.00 0.00 N ATOM 286 CA LYS A 23 1.494 3.024 5.783 1.00 0.00 C ATOM 287 C LYS A 23 0.110 3.604 6.045 1.00 0.00 C ATOM 288 O LYS A 23 -0.589 3.993 5.113 1.00 0.00 O ATOM 289 CB LYS A 23 2.376 4.095 5.132 1.00 0.00 C ATOM 290 CG LYS A 23 2.285 5.448 5.826 1.00 0.00 C ATOM 291 CD LYS A 23 2.656 6.586 4.893 1.00 0.00 C ATOM 292 CE LYS A 23 2.083 7.907 5.382 1.00 0.00 C ATOM 293 NZ LYS A 23 0.593 7.874 5.472 1.00 0.00 N ATOM 0 H LYS A 23 0.591 1.881 4.284 1.00 0.00 H new ATOM 0 HA LYS A 23 1.953 2.718 6.723 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.413 3.758 5.141 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.087 4.209 4.087 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.271 5.598 6.198 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.947 5.458 6.692 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.741 6.662 4.821 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.284 6.374 3.891 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.500 8.142 6.361 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.387 8.706 4.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.233 8.837 5.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.200 7.496 4.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.307 7.266 6.266 1.00 0.00 H new ATOM 307 N SER A 24 -0.276 3.668 7.314 1.00 0.00 N ATOM 308 CA SER A 24 -1.575 4.204 7.699 1.00 0.00 C ATOM 309 C SER A 24 -2.703 3.418 7.026 1.00 0.00 C ATOM 310 O SER A 24 -3.716 3.987 6.626 1.00 0.00 O ATOM 311 CB SER A 24 -1.659 5.682 7.313 1.00 0.00 C ATOM 312 OG SER A 24 -0.529 6.407 7.784 1.00 0.00 O ATOM 0 H SER A 24 0.296 3.353 8.097 1.00 0.00 H new ATOM 0 HA SER A 24 -1.688 4.108 8.779 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.726 5.773 6.229 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.570 6.116 7.726 1.00 0.00 H new ATOM 0 HG SER A 24 -0.742 7.363 7.813 1.00 0.00 H new ATOM 318 N LYS A 25 -2.493 2.104 6.902 1.00 0.00 N ATOM 319 CA LYS A 25 -3.454 1.192 6.273 1.00 0.00 C ATOM 320 C LYS A 25 -3.549 1.434 4.766 1.00 0.00 C ATOM 321 O LYS A 25 -4.462 0.943 4.101 1.00 0.00 O ATOM 322 CB LYS A 25 -4.833 1.310 6.931 1.00 0.00 C ATOM 323 CG LYS A 25 -4.820 0.982 8.417 1.00 0.00 C ATOM 324 CD LYS A 25 -6.171 1.241 9.069 1.00 0.00 C ATOM 325 CE LYS A 25 -7.250 0.318 8.521 1.00 0.00 C ATOM 326 NZ LYS A 25 -8.564 0.538 9.188 1.00 0.00 N ATOM 0 H LYS A 25 -1.648 1.641 7.236 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.090 0.176 6.424 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.208 2.324 6.793 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.528 0.641 6.424 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.545 -0.064 8.555 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.057 1.581 8.914 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.087 1.102 10.147 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.462 2.278 8.903 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.356 0.481 7.448 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.943 -0.719 8.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.087 -0.360 9.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.408 0.892 10.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.115 1.236 8.648 1.00 0.00 H new ATOM 340 N VAL A 26 -2.577 2.160 4.232 1.00 0.00 N ATOM 341 CA VAL A 26 -2.511 2.451 2.808 1.00 0.00 C ATOM 342 C VAL A 26 -1.103 2.166 2.300 1.00 0.00 C ATOM 343 O VAL A 26 -0.128 2.613 2.882 1.00 0.00 O ATOM 344 CB VAL A 26 -2.854 3.928 2.500 1.00 0.00 C ATOM 345 CG1 VAL A 26 -2.908 4.165 0.998 1.00 0.00 C ATOM 346 CG2 VAL A 26 -4.162 4.342 3.153 1.00 0.00 C ATOM 0 H VAL A 26 -1.813 2.563 4.774 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.245 1.817 2.310 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.061 4.546 2.921 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.151 5.210 0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.939 3.929 0.557 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.673 3.526 0.556 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.373 5.385 2.916 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.970 3.714 2.778 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.082 4.224 4.234 1.00 0.00 H new ATOM 356 N CYS A 27 -0.994 1.421 1.227 1.00 0.00 N ATOM 357 CA CYS A 27 0.306 1.095 0.666 1.00 0.00 C ATOM 358 C CYS A 27 0.796 2.215 -0.254 1.00 0.00 C ATOM 359 O CYS A 27 0.105 2.603 -1.195 1.00 0.00 O ATOM 360 CB CYS A 27 0.223 -0.233 -0.082 1.00 0.00 C ATOM 361 SG CYS A 27 -0.328 -1.616 0.964 1.00 0.00 S ATOM 0 H CYS A 27 -1.787 1.026 0.721 1.00 0.00 H new ATOM 0 HA CYS A 27 1.028 0.996 1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.463 -0.126 -0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.202 -0.469 -0.498 1.00 0.00 H new ATOM 366 N TYR A 28 1.987 2.735 0.032 1.00 0.00 N ATOM 367 CA TYR A 28 2.581 3.810 -0.747 1.00 0.00 C ATOM 368 C TYR A 28 3.807 3.315 -1.494 1.00 0.00 C ATOM 369 O TYR A 28 4.477 2.386 -1.058 1.00 0.00 O ATOM 370 CB TYR A 28 3.020 4.968 0.145 1.00 0.00 C ATOM 371 CG TYR A 28 1.918 5.694 0.887 1.00 0.00 C ATOM 372 CD1 TYR A 28 1.099 5.045 1.792 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.738 7.052 0.707 1.00 0.00 C ATOM 374 CE1 TYR A 28 0.134 5.728 2.501 1.00 0.00 C ATOM 375 CE2 TYR A 28 0.768 7.746 1.404 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.028 7.077 2.304 1.00 0.00 C ATOM 377 OH TYR A 28 -0.979 7.760 3.026 1.00 0.00 O ATOM 0 H TYR A 28 2.565 2.421 0.811 1.00 0.00 H new ATOM 0 HA TYR A 28 1.817 4.151 -1.446 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.732 4.586 0.877 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.553 5.692 -0.471 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.217 3.983 1.947 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.368 7.581 0.008 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.492 5.204 3.208 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.636 8.806 1.243 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.967 8.706 2.770 1.00 0.00 H new ATOM 387 N ARG A 29 4.113 3.964 -2.595 1.00 0.00 N ATOM 388 CA ARG A 29 5.277 3.629 -3.395 1.00 0.00 C ATOM 389 C ARG A 29 6.073 4.894 -3.646 1.00 0.00 C ATOM 390 O ARG A 29 5.631 5.774 -4.384 1.00 0.00 O ATOM 391 CB ARG A 29 4.858 3.003 -4.722 1.00 0.00 C ATOM 392 CG ARG A 29 6.013 2.478 -5.558 1.00 0.00 C ATOM 393 CD ARG A 29 5.530 1.971 -6.909 1.00 0.00 C ATOM 394 NE ARG A 29 4.401 1.046 -6.778 1.00 0.00 N ATOM 395 CZ ARG A 29 3.806 0.436 -7.804 1.00 0.00 C ATOM 396 NH1 ARG A 29 4.245 0.634 -9.044 1.00 0.00 N ATOM 397 NH2 ARG A 29 2.772 -0.371 -7.587 1.00 0.00 N ATOM 0 H ARG A 29 3.564 4.740 -2.964 1.00 0.00 H new ATOM 0 HA ARG A 29 5.888 2.903 -2.859 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.168 2.183 -4.522 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.311 3.745 -5.304 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.748 3.270 -5.705 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.516 1.672 -5.023 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.235 2.817 -7.529 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.351 1.470 -7.423 1.00 0.00 H new ATOM 0 HE ARG A 29 4.047 0.856 -5.840 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.038 1.253 -9.211 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.789 0.167 -9.827 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.434 -0.523 -6.637 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.316 -0.838 -8.371 1.00 0.00 H new ATOM 411 N ASN A 30 7.231 4.988 -3.003 1.00 0.00 N ATOM 412 CA ASN A 30 8.098 6.159 -3.123 1.00 0.00 C ATOM 413 C ASN A 30 7.337 7.420 -2.697 1.00 0.00 C ATOM 414 O ASN A 30 7.557 8.507 -3.222 1.00 0.00 O ATOM 415 CB ASN A 30 8.625 6.298 -4.562 1.00 0.00 C ATOM 416 CG ASN A 30 9.860 7.186 -4.683 1.00 0.00 C ATOM 417 OD1 ASN A 30 10.370 7.686 -3.565 1.00 0.00 O flip ATOM 418 ND2 ASN A 30 10.360 7.414 -5.781 1.00 0.00 N flip ATOM 0 H ASN A 30 7.596 4.261 -2.387 1.00 0.00 H new ATOM 0 HA ASN A 30 8.956 6.031 -2.463 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.862 5.307 -4.949 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.833 6.705 -5.191 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.945 7.015 -6.623 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.190 8.002 -5.851 1.00 0.00 H new