USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 177 hydrogens (7 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 5 GLN : amide:sc= 1.01 K(o=-0.05,f=-5.7!) USER MOD Set 1.2: A 6 SER OG : rot -120:sc= -1.06 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 86:sc= 0.546 USER MOD Single : A 3 GLN : amide:sc= -0.123 K(o=-0.12,f=-1.4) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 12 GLN : amide:sc= 0.974 K(o=0.97,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 27:sc= 0.792 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 10:sc= 0.382 USER MOD Single : A 26 TYR OH : rot -30:sc= 0.8 USER MOD Single : A 28 LYS NZ :NH3+ 172:sc= 1.2 (180deg=1.04) USER MOD Single : A 29 THR OG1 : rot -43:sc= 0.13 USER MOD Single : A 30 THR OG1 : rot 79:sc= 1.23 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.446 8.639 11.457 1.00 0.00 N HETATM 2 CA PCA A 1 -0.097 9.707 10.534 1.00 0.00 C HETATM 3 CB PCA A 1 1.431 9.818 10.653 1.00 0.00 C HETATM 4 CG PCA A 1 1.823 8.380 10.994 1.00 0.00 C HETATM 5 CD PCA A 1 0.586 7.825 11.677 1.00 0.00 C HETATM 6 OE PCA A 1 0.623 6.853 12.411 1.00 0.00 O HETATM 7 C PCA A 1 -0.526 9.331 9.112 1.00 0.00 C HETATM 8 O PCA A 1 0.074 9.795 8.146 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.152 8.902 12.419 1.00 0.00 H new HETATM 0 HA PCA A 1 -0.591 10.652 10.759 1.00 0.00 H new HETATM 0 HB2 PCA A 1 1.890 10.158 9.724 1.00 0.00 H new HETATM 0 HB3 PCA A 1 1.731 10.519 11.432 1.00 0.00 H new HETATM 0 HG2 PCA A 1 2.077 7.811 10.100 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.693 8.346 11.650 1.00 0.00 H new ATOM 14 N THR A 2 -1.566 8.499 8.989 1.00 0.00 N ATOM 15 CA THR A 2 -1.898 7.712 7.805 1.00 0.00 C ATOM 16 C THR A 2 -1.030 6.453 7.819 1.00 0.00 C ATOM 17 O THR A 2 0.144 6.508 8.180 1.00 0.00 O ATOM 18 CB THR A 2 -1.761 8.486 6.478 1.00 0.00 C ATOM 19 OG1 THR A 2 -2.134 9.838 6.634 1.00 0.00 O ATOM 20 CG2 THR A 2 -2.666 7.887 5.400 1.00 0.00 C ATOM 0 H THR A 2 -2.228 8.352 9.751 1.00 0.00 H new ATOM 0 HA THR A 2 -2.955 7.452 7.853 1.00 0.00 H new ATOM 0 HB THR A 2 -0.714 8.414 6.183 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.364 10.356 6.949 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.551 8.451 4.474 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.388 6.847 5.229 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.704 7.936 5.728 1.00 0.00 H new ATOM 28 N GLN A 3 -1.610 5.308 7.450 1.00 0.00 N ATOM 29 CA GLN A 3 -0.878 4.046 7.386 1.00 0.00 C ATOM 30 C GLN A 3 0.302 4.127 6.415 1.00 0.00 C ATOM 31 O GLN A 3 1.318 3.466 6.616 1.00 0.00 O ATOM 32 CB GLN A 3 -1.811 2.919 6.939 1.00 0.00 C ATOM 33 CG GLN A 3 -2.984 2.709 7.900 1.00 0.00 C ATOM 34 CD GLN A 3 -3.810 1.519 7.585 1.00 0.00 C ATOM 35 OE1 GLN A 3 -3.502 0.672 6.751 1.00 0.00 O ATOM 36 NE2 GLN A 3 -4.844 1.447 8.391 1.00 0.00 N ATOM 0 H GLN A 3 -2.593 5.232 7.189 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.493 3.842 8.385 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.197 3.145 5.945 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -1.243 1.993 6.858 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.598 2.613 8.915 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.619 3.595 7.883 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.026 2.199 9.056 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.465 0.639 8.352 1.00 0.00 H new ATOM 43 N CYS A 4 0.140 4.896 5.336 1.00 0.00 N ATOM 44 CA CYS A 4 1.126 5.072 4.287 1.00 0.00 C ATOM 45 C CYS A 4 1.023 6.489 3.757 1.00 0.00 C ATOM 46 O CYS A 4 -0.021 7.131 3.870 1.00 0.00 O ATOM 47 CB CYS A 4 0.899 4.083 3.142 1.00 0.00 C ATOM 48 SG CYS A 4 -0.772 4.038 2.432 1.00 0.00 S ATOM 0 H CYS A 4 -0.714 5.429 5.170 1.00 0.00 H new ATOM 0 HA CYS A 4 2.117 4.888 4.701 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.603 4.317 2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.145 3.083 3.500 1.00 0.00 H new ATOM 52 N GLN A 5 2.121 6.945 3.166 1.00 0.00 N ATOM 53 CA GLN A 5 2.238 8.186 2.433 1.00 0.00 C ATOM 54 C GLN A 5 1.918 7.903 0.967 1.00 0.00 C ATOM 55 O GLN A 5 1.304 8.723 0.286 1.00 0.00 O ATOM 56 CB GLN A 5 3.680 8.685 2.575 1.00 0.00 C ATOM 57 CG GLN A 5 3.817 10.135 2.112 1.00 0.00 C ATOM 58 CD GLN A 5 5.237 10.407 1.628 1.00 0.00 C ATOM 59 OE1 GLN A 5 5.656 9.883 0.596 1.00 0.00 O ATOM 60 NE2 GLN A 5 6.005 11.199 2.368 1.00 0.00 N ATOM 0 H GLN A 5 2.998 6.425 3.191 1.00 0.00 H new ATOM 0 HA GLN A 5 1.552 8.943 2.813 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.994 8.603 3.615 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.345 8.050 1.990 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.108 10.335 1.309 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.570 10.810 2.931 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.633 11.621 3.219 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.967 11.386 2.085 1.00 0.00 H new ATOM 67 N SER A 6 2.407 6.774 0.447 1.00 0.00 N ATOM 68 CA SER A 6 2.361 6.471 -0.975 1.00 0.00 C ATOM 69 C SER A 6 2.601 4.975 -1.168 1.00 0.00 C ATOM 70 O SER A 6 3.000 4.286 -0.239 1.00 0.00 O ATOM 71 CB SER A 6 3.454 7.257 -1.709 1.00 0.00 C ATOM 72 OG SER A 6 3.465 8.640 -1.387 1.00 0.00 O ATOM 0 H SER A 6 2.847 6.045 1.008 1.00 0.00 H new ATOM 0 HA SER A 6 1.387 6.750 -1.377 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.426 6.827 -1.466 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.314 7.143 -2.784 1.00 0.00 H new ATOM 0 HG SER A 6 3.319 9.166 -2.201 1.00 0.00 H new ATOM 77 N VAL A 7 2.404 4.456 -2.382 1.00 0.00 N ATOM 78 CA VAL A 7 2.606 3.052 -2.682 1.00 0.00 C ATOM 79 C VAL A 7 3.978 2.540 -2.205 1.00 0.00 C ATOM 80 O VAL A 7 4.071 1.411 -1.735 1.00 0.00 O ATOM 81 CB VAL A 7 2.332 2.859 -4.181 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.388 3.510 -5.083 1.00 0.00 C ATOM 83 CG2 VAL A 7 2.178 1.379 -4.501 1.00 0.00 C ATOM 0 H VAL A 7 2.098 5.008 -3.183 1.00 0.00 H new ATOM 0 HA VAL A 7 1.907 2.430 -2.122 1.00 0.00 H new ATOM 0 HB VAL A 7 1.397 3.375 -4.398 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.132 3.335 -6.128 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.418 4.583 -4.892 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.365 3.076 -4.871 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.984 1.255 -5.566 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.094 0.852 -4.235 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.345 0.968 -3.931 1.00 0.00 H new ATOM 93 N ARG A 8 5.014 3.390 -2.254 1.00 0.00 N ATOM 94 CA ARG A 8 6.338 3.158 -1.667 1.00 0.00 C ATOM 95 C ARG A 8 6.276 2.478 -0.293 1.00 0.00 C ATOM 96 O ARG A 8 7.049 1.563 -0.007 1.00 0.00 O ATOM 97 CB ARG A 8 7.073 4.500 -1.527 1.00 0.00 C ATOM 98 CG ARG A 8 7.617 5.008 -2.869 1.00 0.00 C ATOM 99 CD ARG A 8 8.355 6.352 -2.728 1.00 0.00 C ATOM 100 NE ARG A 8 7.461 7.508 -2.921 1.00 0.00 N ATOM 101 CZ ARG A 8 6.753 8.159 -1.982 1.00 0.00 C ATOM 102 NH1 ARG A 8 6.867 7.851 -0.688 1.00 0.00 N ATOM 103 NH2 ARG A 8 5.888 9.106 -2.349 1.00 0.00 N ATOM 0 H ARG A 8 4.948 4.293 -2.723 1.00 0.00 H new ATOM 0 HA ARG A 8 6.870 2.484 -2.339 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.393 5.242 -1.109 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.897 4.389 -0.822 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.296 4.265 -3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.793 5.120 -3.574 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.812 6.411 -1.740 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.165 6.397 -3.456 1.00 0.00 H new ATOM 0 HE ARG A 8 7.369 7.853 -3.876 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.501 7.108 -0.395 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.320 8.359 0.007 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.767 9.332 -3.336 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.347 9.604 -1.642 1.00 0.00 H new ATOM 114 N ASP A 9 5.385 2.944 0.581 1.00 0.00 N ATOM 115 CA ASP A 9 5.185 2.401 1.909 1.00 0.00 C ATOM 116 C ASP A 9 4.735 0.951 1.780 1.00 0.00 C ATOM 117 O ASP A 9 5.377 0.024 2.285 1.00 0.00 O ATOM 118 CB ASP A 9 4.128 3.288 2.563 1.00 0.00 C ATOM 119 CG ASP A 9 4.667 4.679 2.819 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.572 4.817 3.664 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.151 5.592 2.140 1.00 0.00 O ATOM 0 H ASP A 9 4.770 3.730 0.372 1.00 0.00 H new ATOM 0 HA ASP A 9 6.089 2.397 2.519 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.250 3.347 1.920 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.805 2.841 3.503 1.00 0.00 H new ATOM 125 N CYS A 10 3.644 0.737 1.035 1.00 0.00 N ATOM 126 CA CYS A 10 3.179 -0.622 0.849 1.00 0.00 C ATOM 127 C CYS A 10 4.233 -1.494 0.180 1.00 0.00 C ATOM 128 O CYS A 10 4.260 -2.681 0.453 1.00 0.00 O ATOM 129 CB CYS A 10 1.849 -0.781 0.104 1.00 0.00 C ATOM 130 SG CYS A 10 0.694 -1.918 0.921 1.00 0.00 S ATOM 0 H CYS A 10 3.093 1.461 0.573 1.00 0.00 H new ATOM 0 HA CYS A 10 2.993 -0.957 1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.377 0.197 0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.048 -1.141 -0.906 1.00 0.00 H new ATOM 134 N GLN A 11 5.069 -0.966 -0.718 1.00 0.00 N ATOM 135 CA GLN A 11 6.082 -1.781 -1.391 1.00 0.00 C ATOM 136 C GLN A 11 7.048 -2.414 -0.383 1.00 0.00 C ATOM 137 O GLN A 11 7.635 -3.455 -0.663 1.00 0.00 O ATOM 138 CB GLN A 11 6.847 -0.956 -2.433 1.00 0.00 C ATOM 139 CG GLN A 11 5.978 -0.656 -3.658 1.00 0.00 C ATOM 140 CD GLN A 11 6.694 0.280 -4.622 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.358 1.455 -4.726 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.697 -0.227 -5.332 1.00 0.00 N ATOM 0 H GLN A 11 5.064 0.016 -0.994 1.00 0.00 H new ATOM 0 HA GLN A 11 5.564 -2.588 -1.909 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.181 -0.020 -1.984 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.741 -1.498 -2.743 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.729 -1.587 -4.168 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.038 -0.205 -3.339 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.953 -1.208 -5.224 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.210 0.365 -5.985 1.00 0.00 H new ATOM 149 N GLN A 12 7.226 -1.790 0.786 1.00 0.00 N ATOM 150 CA GLN A 12 8.002 -2.377 1.868 1.00 0.00 C ATOM 151 C GLN A 12 7.152 -3.424 2.595 1.00 0.00 C ATOM 152 O GLN A 12 7.641 -4.498 2.933 1.00 0.00 O ATOM 153 CB GLN A 12 8.479 -1.261 2.806 1.00 0.00 C ATOM 154 CG GLN A 12 9.468 -0.331 2.088 1.00 0.00 C ATOM 155 CD GLN A 12 9.522 1.038 2.751 1.00 0.00 C ATOM 156 OE1 GLN A 12 10.300 1.263 3.673 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.691 1.965 2.287 1.00 0.00 N ATOM 0 H GLN A 12 6.837 -0.872 1.002 1.00 0.00 H new ATOM 0 HA GLN A 12 8.884 -2.885 1.479 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.623 -0.686 3.159 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.955 -1.697 3.685 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.461 -0.779 2.094 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.174 -0.220 1.044 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.057 1.743 1.519 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.687 2.898 2.699 1.00 0.00 H new ATOM 164 N TYR A 13 5.876 -3.110 2.840 1.00 0.00 N ATOM 165 CA TYR A 13 4.960 -3.988 3.570 1.00 0.00 C ATOM 166 C TYR A 13 4.659 -5.308 2.844 1.00 0.00 C ATOM 167 O TYR A 13 4.524 -6.358 3.470 1.00 0.00 O ATOM 168 CB TYR A 13 3.650 -3.229 3.803 1.00 0.00 C ATOM 169 CG TYR A 13 2.690 -3.888 4.774 1.00 0.00 C ATOM 170 CD1 TYR A 13 3.090 -4.165 6.095 1.00 0.00 C ATOM 171 CD2 TYR A 13 1.389 -4.232 4.359 1.00 0.00 C ATOM 172 CE1 TYR A 13 2.217 -4.826 6.976 1.00 0.00 C ATOM 173 CE2 TYR A 13 0.514 -4.887 5.240 1.00 0.00 C ATOM 174 CZ TYR A 13 0.931 -5.197 6.544 1.00 0.00 C ATOM 175 OH TYR A 13 0.083 -5.847 7.388 1.00 0.00 O ATOM 0 H TYR A 13 5.449 -2.235 2.536 1.00 0.00 H new ATOM 0 HA TYR A 13 5.447 -4.258 4.507 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.887 -2.231 4.171 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.145 -3.104 2.845 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.072 -3.868 6.433 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.063 -3.991 3.358 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.533 -5.049 7.984 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.481 -5.153 4.914 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.763 -6.026 6.927 1.00 0.00 H new ATOM 184 N CYS A 14 4.474 -5.223 1.528 1.00 0.00 N ATOM 185 CA CYS A 14 3.889 -6.226 0.648 1.00 0.00 C ATOM 186 C CYS A 14 4.728 -6.316 -0.619 1.00 0.00 C ATOM 187 O CYS A 14 5.132 -5.294 -1.166 1.00 0.00 O ATOM 188 CB CYS A 14 2.459 -5.815 0.255 1.00 0.00 C ATOM 189 SG CYS A 14 1.194 -6.228 1.481 1.00 0.00 S ATOM 0 H CYS A 14 4.751 -4.387 1.013 1.00 0.00 H new ATOM 0 HA CYS A 14 3.864 -7.185 1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.439 -4.739 0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.203 -6.297 -0.689 1.00 0.00 H new ATOM 193 N LEU A 15 4.944 -7.535 -1.119 1.00 0.00 N ATOM 194 CA LEU A 15 5.639 -7.758 -2.379 1.00 0.00 C ATOM 195 C LEU A 15 4.853 -7.100 -3.520 1.00 0.00 C ATOM 196 O LEU A 15 5.429 -6.389 -4.337 1.00 0.00 O ATOM 197 CB LEU A 15 5.828 -9.271 -2.592 1.00 0.00 C ATOM 198 CG LEU A 15 7.033 -9.688 -3.458 1.00 0.00 C ATOM 199 CD1 LEU A 15 7.040 -9.055 -4.854 1.00 0.00 C ATOM 200 CD2 LEU A 15 8.369 -9.415 -2.756 1.00 0.00 C ATOM 0 H LEU A 15 4.640 -8.392 -0.658 1.00 0.00 H new ATOM 0 HA LEU A 15 6.628 -7.301 -2.360 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.927 -9.745 -1.616 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.922 -9.669 -3.050 1.00 0.00 H new ATOM 0 HG LEU A 15 6.916 -10.763 -3.594 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.918 -9.396 -5.404 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.138 -9.349 -5.391 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.069 -7.969 -4.761 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.190 -9.724 -3.403 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.457 -8.350 -2.543 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.411 -9.977 -1.823 1.00 0.00 H new ATOM 211 N THR A 16 3.533 -7.330 -3.574 1.00 0.00 N ATOM 212 CA THR A 16 2.662 -6.790 -4.613 1.00 0.00 C ATOM 213 C THR A 16 1.495 -6.010 -3.998 1.00 0.00 C ATOM 214 O THR A 16 0.402 -6.566 -3.814 1.00 0.00 O ATOM 215 CB THR A 16 2.162 -7.935 -5.510 1.00 0.00 C ATOM 216 OG1 THR A 16 3.251 -8.718 -5.949 1.00 0.00 O ATOM 217 CG2 THR A 16 1.449 -7.385 -6.748 1.00 0.00 C ATOM 0 H THR A 16 3.041 -7.903 -2.888 1.00 0.00 H new ATOM 0 HA THR A 16 3.229 -6.089 -5.226 1.00 0.00 H new ATOM 0 HB THR A 16 1.470 -8.537 -4.921 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.923 -9.445 -6.518 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.104 -8.213 -7.367 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.595 -6.783 -6.438 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.140 -6.767 -7.321 1.00 0.00 H new ATOM 225 N PRO A 17 1.702 -4.727 -3.669 1.00 0.00 N ATOM 226 CA PRO A 17 0.629 -3.874 -3.242 1.00 0.00 C ATOM 227 C PRO A 17 -0.354 -3.542 -4.364 1.00 0.00 C ATOM 228 O PRO A 17 -0.049 -3.695 -5.545 1.00 0.00 O ATOM 229 CB PRO A 17 1.256 -2.654 -2.575 1.00 0.00 C ATOM 230 CG PRO A 17 2.743 -2.739 -2.845 1.00 0.00 C ATOM 231 CD PRO A 17 2.904 -4.213 -3.062 1.00 0.00 C ATOM 0 HA PRO A 17 0.000 -4.390 -2.517 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.839 -1.732 -2.981 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.055 -2.650 -1.504 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.038 -2.158 -3.718 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.337 -2.377 -2.006 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.764 -4.408 -3.703 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.093 -4.716 -2.113 1.00 0.00 H new ATOM 236 N ASP A 18 -1.546 -3.096 -3.969 1.00 0.00 N ATOM 237 CA ASP A 18 -2.588 -2.604 -4.849 1.00 0.00 C ATOM 238 C ASP A 18 -2.434 -1.092 -4.937 1.00 0.00 C ATOM 239 O ASP A 18 -2.171 -0.560 -6.015 1.00 0.00 O ATOM 240 CB ASP A 18 -3.965 -2.968 -4.283 1.00 0.00 C ATOM 241 CG ASP A 18 -5.110 -2.585 -5.208 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.910 -2.707 -6.436 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.160 -2.171 -4.675 1.00 0.00 O ATOM 0 H ASP A 18 -1.816 -3.069 -2.986 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.503 -3.053 -5.839 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.002 -4.041 -4.094 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.100 -2.470 -3.323 1.00 0.00 H new ATOM 247 N ARG A 19 -2.584 -0.406 -3.796 1.00 0.00 N ATOM 248 CA ARG A 19 -2.477 1.031 -3.708 1.00 0.00 C ATOM 249 C ARG A 19 -2.172 1.446 -2.272 1.00 0.00 C ATOM 250 O ARG A 19 -2.602 0.788 -1.332 1.00 0.00 O ATOM 251 CB ARG A 19 -3.802 1.672 -4.135 1.00 0.00 C ATOM 252 CG ARG A 19 -5.064 0.880 -3.809 1.00 0.00 C ATOM 253 CD ARG A 19 -6.314 1.546 -4.405 1.00 0.00 C ATOM 254 NE ARG A 19 -7.529 1.345 -3.592 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.734 1.838 -3.934 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.883 2.425 -5.126 1.00 0.00 N ATOM 257 NH2 ARG A 19 -9.782 1.771 -3.104 1.00 0.00 N ATOM 0 H ARG A 19 -2.786 -0.854 -2.902 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.672 1.363 -4.364 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.879 2.651 -3.661 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.771 1.841 -5.211 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.970 -0.134 -4.198 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.174 0.798 -2.728 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.131 2.615 -4.513 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.486 1.150 -5.406 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.452 0.806 -2.729 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.089 2.495 -5.763 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.790 2.803 -5.398 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.679 1.338 -2.186 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.684 2.153 -3.389 1.00 0.00 H new ATOM 268 N CYS A 20 -1.542 2.609 -2.113 1.00 0.00 N ATOM 269 CA CYS A 20 -1.730 3.417 -0.915 1.00 0.00 C ATOM 270 C CYS A 20 -2.934 4.306 -1.207 1.00 0.00 C ATOM 271 O CYS A 20 -2.883 5.106 -2.139 1.00 0.00 O ATOM 272 CB CYS A 20 -0.488 4.249 -0.609 1.00 0.00 C ATOM 273 SG CYS A 20 -0.729 5.347 0.813 1.00 0.00 S ATOM 0 H CYS A 20 -0.900 3.009 -2.797 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.896 2.796 -0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.353 3.584 -0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.227 4.844 -1.484 1.00 0.00 H new ATOM 277 N SER A 21 -4.061 4.090 -0.528 1.00 0.00 N ATOM 278 CA SER A 21 -5.331 4.702 -0.868 1.00 0.00 C ATOM 279 C SER A 21 -6.278 4.584 0.321 1.00 0.00 C ATOM 280 O SER A 21 -6.127 3.679 1.134 1.00 0.00 O ATOM 281 CB SER A 21 -5.898 3.996 -2.104 1.00 0.00 C ATOM 282 OG SER A 21 -5.372 4.611 -3.262 1.00 0.00 O ATOM 0 H SER A 21 -4.110 3.475 0.284 1.00 0.00 H new ATOM 0 HA SER A 21 -5.204 5.760 -1.097 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.637 2.938 -2.087 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.986 4.056 -2.106 1.00 0.00 H new ATOM 0 HG SER A 21 -4.504 5.015 -3.052 1.00 0.00 H new ATOM 287 N TYR A 22 -7.240 5.505 0.434 1.00 0.00 N ATOM 288 CA TYR A 22 -8.216 5.520 1.522 1.00 0.00 C ATOM 289 C TYR A 22 -7.529 5.427 2.896 1.00 0.00 C ATOM 290 O TYR A 22 -8.009 4.759 3.806 1.00 0.00 O ATOM 291 CB TYR A 22 -9.264 4.432 1.281 1.00 0.00 C ATOM 292 CG TYR A 22 -10.622 4.678 1.911 1.00 0.00 C ATOM 293 CD1 TYR A 22 -11.556 5.502 1.253 1.00 0.00 C ATOM 294 CD2 TYR A 22 -10.987 4.025 3.103 1.00 0.00 C ATOM 295 CE1 TYR A 22 -12.846 5.671 1.783 1.00 0.00 C ATOM 296 CE2 TYR A 22 -12.276 4.199 3.634 1.00 0.00 C ATOM 297 CZ TYR A 22 -13.206 5.020 2.976 1.00 0.00 C ATOM 298 OH TYR A 22 -14.460 5.167 3.486 1.00 0.00 O ATOM 0 H TYR A 22 -7.362 6.266 -0.234 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.740 6.476 1.533 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.398 4.314 0.206 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.874 3.487 1.659 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.280 6.005 0.338 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -10.276 3.390 3.610 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.561 6.301 1.274 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -12.552 3.700 4.551 1.00 0.00 H new ATOM 0 HH TYR A 22 -14.539 4.648 4.314 1.00 0.00 H new ATOM 307 N GLY A 23 -6.374 6.089 3.024 1.00 0.00 N ATOM 308 CA GLY A 23 -5.538 6.047 4.215 1.00 0.00 C ATOM 309 C GLY A 23 -5.186 4.620 4.644 1.00 0.00 C ATOM 310 O GLY A 23 -5.182 4.311 5.835 1.00 0.00 O ATOM 0 H GLY A 23 -5.992 6.679 2.285 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.619 6.602 4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.053 6.550 5.033 1.00 0.00 H new ATOM 314 N THR A 24 -4.890 3.736 3.691 1.00 0.00 N ATOM 315 CA THR A 24 -4.542 2.345 3.940 1.00 0.00 C ATOM 316 C THR A 24 -3.644 1.877 2.798 1.00 0.00 C ATOM 317 O THR A 24 -3.794 2.344 1.671 1.00 0.00 O ATOM 318 CB THR A 24 -5.836 1.524 4.070 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.473 1.842 5.292 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.618 0.007 4.044 1.00 0.00 C ATOM 0 H THR A 24 -4.887 3.978 2.700 1.00 0.00 H new ATOM 0 HA THR A 24 -3.992 2.216 4.872 1.00 0.00 H new ATOM 0 HB THR A 24 -6.442 1.787 3.203 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.031 2.616 5.700 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.578 -0.500 4.141 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.151 -0.277 3.101 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.970 -0.282 4.872 1.00 0.00 H new ATOM 328 N CYS A 25 -2.693 0.979 3.078 1.00 0.00 N ATOM 329 CA CYS A 25 -1.880 0.360 2.038 1.00 0.00 C ATOM 330 C CYS A 25 -2.531 -0.976 1.659 1.00 0.00 C ATOM 331 O CYS A 25 -2.374 -2.003 2.312 1.00 0.00 O ATOM 332 CB CYS A 25 -0.382 0.388 2.394 1.00 0.00 C ATOM 333 SG CYS A 25 0.469 -1.127 2.820 1.00 0.00 S ATOM 0 H CYS A 25 -2.471 0.667 4.023 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.868 0.930 1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.144 0.827 1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.262 1.073 3.233 1.00 0.00 H new ATOM 337 N TYR A 26 -3.381 -0.912 0.633 1.00 0.00 N ATOM 338 CA TYR A 26 -4.085 -2.038 0.044 1.00 0.00 C ATOM 339 C TYR A 26 -3.050 -2.925 -0.636 1.00 0.00 C ATOM 340 O TYR A 26 -2.233 -2.380 -1.383 1.00 0.00 O ATOM 341 CB TYR A 26 -5.018 -1.517 -1.056 1.00 0.00 C ATOM 342 CG TYR A 26 -6.338 -0.898 -0.651 1.00 0.00 C ATOM 343 CD1 TYR A 26 -6.391 0.205 0.219 1.00 0.00 C ATOM 344 CD2 TYR A 26 -7.512 -1.330 -1.299 1.00 0.00 C ATOM 345 CE1 TYR A 26 -7.611 0.866 0.438 1.00 0.00 C ATOM 346 CE2 TYR A 26 -8.714 -0.633 -1.118 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.764 0.466 -0.251 1.00 0.00 C ATOM 348 OH TYR A 26 -9.806 1.334 -0.384 1.00 0.00 O ATOM 0 H TYR A 26 -3.604 -0.029 0.173 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.646 -2.575 0.809 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.467 -0.774 -1.633 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.234 -2.347 -1.728 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.495 0.544 0.718 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.485 -2.201 -1.937 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.661 1.685 1.140 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.603 -0.943 -1.647 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.829 1.938 0.388 1.00 0.00 H new ATOM 357 N CYS A 27 -3.113 -4.254 -0.452 1.00 0.00 N ATOM 358 CA CYS A 27 -2.276 -5.198 -1.183 1.00 0.00 C ATOM 359 C CYS A 27 -3.078 -6.029 -2.175 1.00 0.00 C ATOM 360 O CYS A 27 -4.242 -6.330 -1.927 1.00 0.00 O ATOM 361 CB CYS A 27 -1.360 -6.029 -0.275 1.00 0.00 C ATOM 362 SG CYS A 27 -0.427 -5.052 0.920 1.00 0.00 S ATOM 0 H CYS A 27 -3.749 -4.697 0.211 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.591 -4.600 -1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.964 -6.760 0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.661 -6.588 -0.896 1.00 0.00 H new ATOM 366 N LYS A 28 -2.470 -6.346 -3.325 1.00 0.00 N ATOM 367 CA LYS A 28 -3.201 -6.815 -4.499 1.00 0.00 C ATOM 368 C LYS A 28 -3.487 -8.307 -4.373 1.00 0.00 C ATOM 369 O LYS A 28 -4.633 -8.741 -4.445 1.00 0.00 O ATOM 370 CB LYS A 28 -2.395 -6.485 -5.770 1.00 0.00 C ATOM 371 CG LYS A 28 -3.253 -5.812 -6.846 1.00 0.00 C ATOM 372 CD LYS A 28 -2.354 -5.367 -8.012 1.00 0.00 C ATOM 373 CE LYS A 28 -3.093 -4.490 -9.035 1.00 0.00 C ATOM 374 NZ LYS A 28 -3.412 -3.147 -8.505 1.00 0.00 N ATOM 0 H LYS A 28 -1.461 -6.283 -3.463 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.162 -6.305 -4.570 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.563 -5.830 -5.510 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.965 -7.402 -6.173 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.016 -6.504 -7.204 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.775 -4.952 -6.426 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.501 -4.815 -7.617 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.958 -6.249 -8.516 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.480 -4.387 -9.930 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.015 -4.987 -9.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.786 -2.551 -9.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.125 -3.231 -7.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.550 -2.713 -8.118 1.00 0.00 H new ATOM 384 N THR A 29 -2.426 -9.092 -4.195 1.00 0.00 N ATOM 385 CA THR A 29 -2.521 -10.533 -4.007 1.00 0.00 C ATOM 386 C THR A 29 -1.296 -11.029 -3.230 1.00 0.00 C ATOM 387 O THR A 29 -0.853 -12.167 -3.373 1.00 0.00 O ATOM 388 CB THR A 29 -2.757 -11.215 -5.374 1.00 0.00 C ATOM 389 OG1 THR A 29 -3.102 -12.576 -5.228 1.00 0.00 O ATOM 390 CG2 THR A 29 -1.559 -11.093 -6.320 1.00 0.00 C ATOM 0 H THR A 29 -1.469 -8.740 -4.178 1.00 0.00 H new ATOM 0 HA THR A 29 -3.381 -10.805 -3.395 1.00 0.00 H new ATOM 0 HB THR A 29 -3.593 -10.678 -5.822 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.521 -12.990 -4.556 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.787 -11.592 -7.262 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.350 -10.040 -6.508 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.686 -11.561 -5.864 1.00 0.00 H new ATOM 398 N THR A 30 -0.750 -10.177 -2.355 1.00 0.00 N ATOM 399 CA THR A 30 0.337 -10.574 -1.472 1.00 0.00 C ATOM 400 C THR A 30 -0.250 -11.430 -0.341 1.00 0.00 C ATOM 401 O THR A 30 -0.387 -10.976 0.791 1.00 0.00 O ATOM 402 CB THR A 30 1.093 -9.337 -0.960 1.00 0.00 C ATOM 403 OG1 THR A 30 1.511 -8.522 -2.046 1.00 0.00 O ATOM 404 CG2 THR A 30 2.352 -9.762 -0.199 1.00 0.00 C ATOM 0 H THR A 30 -1.048 -9.208 -2.244 1.00 0.00 H new ATOM 0 HA THR A 30 1.073 -11.174 -2.007 1.00 0.00 H new ATOM 0 HB THR A 30 0.415 -8.785 -0.309 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.752 -7.993 -2.369 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.878 -8.876 0.158 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.071 -10.384 0.651 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.005 -10.328 -0.863 1.00 0.00 H new HETATM 412 N NH2 A 31 -0.629 -12.667 -0.656 1.00 0.00 N TER 415 NH2 A 31