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 Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 130:sc= 1.25 USER MOD Single : A 3 GLN : amide:sc= 0.39 K(o=0.39,f=-4.9!) USER MOD Single : A 5 GLN : amide:sc= 1.1 K(o=1.1,f=-0.099) USER MOD Single : A 6 SER OG : rot 36:sc= 1.17 USER MOD Single : A 11 GLN : amide:sc= 0.825 K(o=0.83,f=-8.5!) USER MOD Single : A 12 GLN : amide:sc= 0.0225 K(o=0.023,f=-0.66) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.167 USER MOD Single : A 21 SER OG : rot 27:sc= 0.687 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 71:sc= 1.11 USER MOD Single : A 26 TYR OH : rot -19:sc= 1.19 USER MOD Single : A 28 LYS NZ :NH3+ -179:sc= 0.839 (180deg=0.748) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.504 10.083 9.947 1.00 0.00 N HETATM 2 CA PCA A 1 -1.648 9.456 10.585 1.00 0.00 C HETATM 3 CB PCA A 1 -2.551 10.633 10.987 1.00 0.00 C HETATM 4 CG PCA A 1 -2.224 11.656 9.899 1.00 0.00 C HETATM 5 CD PCA A 1 -0.811 11.293 9.478 1.00 0.00 C HETATM 6 OE PCA A 1 -0.074 12.082 8.913 1.00 0.00 O HETATM 7 C PCA A 1 -2.316 8.515 9.582 1.00 0.00 C HETATM 8 O PCA A 1 -3.510 8.622 9.314 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.041 10.726 10.620 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.401 8.848 11.455 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -3.606 10.359 10.988 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -2.318 11.006 11.984 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.921 11.589 9.063 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -2.279 12.676 10.279 1.00 0.00 H new ATOM 14 N THR A 2 -1.533 7.604 9.008 1.00 0.00 N ATOM 15 CA THR A 2 -1.910 6.637 8.014 1.00 0.00 C ATOM 16 C THR A 2 -0.894 5.508 8.193 1.00 0.00 C ATOM 17 O THR A 2 0.142 5.688 8.834 1.00 0.00 O ATOM 18 CB THR A 2 -1.797 7.247 6.605 1.00 0.00 C ATOM 19 OG1 THR A 2 -0.512 7.803 6.421 1.00 0.00 O ATOM 20 CG2 THR A 2 -2.828 8.348 6.339 1.00 0.00 C ATOM 0 H THR A 2 -0.546 7.528 9.254 1.00 0.00 H new ATOM 0 HA THR A 2 -2.940 6.296 8.124 1.00 0.00 H new ATOM 0 HB THR A 2 -1.983 6.430 5.908 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.133 7.478 5.578 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.694 8.736 5.329 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.833 7.938 6.440 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.692 9.155 7.059 1.00 0.00 H new ATOM 28 N GLN A 3 -1.191 4.354 7.617 1.00 0.00 N ATOM 29 CA GLN A 3 -0.237 3.264 7.476 1.00 0.00 C ATOM 30 C GLN A 3 0.934 3.698 6.593 1.00 0.00 C ATOM 31 O GLN A 3 2.080 3.352 6.862 1.00 0.00 O ATOM 32 CB GLN A 3 -0.912 2.054 6.829 1.00 0.00 C ATOM 33 CG GLN A 3 -1.982 1.436 7.728 1.00 0.00 C ATOM 34 CD GLN A 3 -2.594 0.220 7.158 1.00 0.00 C ATOM 35 OE1 GLN A 3 -2.321 -0.230 6.048 1.00 0.00 O ATOM 36 NE2 GLN A 3 -3.442 -0.309 8.008 1.00 0.00 N ATOM 0 H GLN A 3 -2.111 4.145 7.230 1.00 0.00 H new ATOM 0 HA GLN A 3 0.127 2.999 8.469 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.364 2.355 5.884 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.158 1.302 6.596 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.539 1.193 8.694 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.762 2.174 7.912 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.605 0.137 8.910 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -3.938 -1.167 7.766 1.00 0.00 H new ATOM 43 N CYS A 4 0.613 4.399 5.503 1.00 0.00 N ATOM 44 CA CYS A 4 1.534 4.748 4.434 1.00 0.00 C ATOM 45 C CYS A 4 1.383 6.211 4.077 1.00 0.00 C ATOM 46 O CYS A 4 0.275 6.749 4.045 1.00 0.00 O ATOM 47 CB CYS A 4 1.258 3.890 3.198 1.00 0.00 C ATOM 48 SG CYS A 4 -0.478 3.806 2.671 1.00 0.00 S ATOM 0 H CYS A 4 -0.331 4.749 5.341 1.00 0.00 H new ATOM 0 HA CYS A 4 2.552 4.563 4.778 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.852 4.277 2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.608 2.877 3.396 1.00 0.00 H new ATOM 52 N GLN A 5 2.515 6.840 3.785 1.00 0.00 N ATOM 53 CA GLN A 5 2.583 8.207 3.297 1.00 0.00 C ATOM 54 C GLN A 5 2.109 8.257 1.845 1.00 0.00 C ATOM 55 O GLN A 5 1.519 9.244 1.413 1.00 0.00 O ATOM 56 CB GLN A 5 4.027 8.698 3.409 1.00 0.00 C ATOM 57 CG GLN A 5 4.429 8.800 4.885 1.00 0.00 C ATOM 58 CD GLN A 5 5.942 8.891 5.038 1.00 0.00 C ATOM 59 OE1 GLN A 5 6.486 9.950 5.335 1.00 0.00 O ATOM 60 NE2 GLN A 5 6.626 7.773 4.832 1.00 0.00 N ATOM 0 H GLN A 5 3.431 6.402 3.884 1.00 0.00 H new ATOM 0 HA GLN A 5 1.937 8.853 3.892 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.695 8.013 2.887 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.128 9.670 2.927 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.962 9.678 5.332 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.058 7.930 5.427 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.136 6.913 4.587 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.642 7.774 4.919 1.00 0.00 H new ATOM 67 N SER A 6 2.406 7.203 1.079 1.00 0.00 N ATOM 68 CA SER A 6 2.161 7.080 -0.351 1.00 0.00 C ATOM 69 C SER A 6 2.509 5.641 -0.736 1.00 0.00 C ATOM 70 O SER A 6 3.062 4.908 0.082 1.00 0.00 O ATOM 71 CB SER A 6 3.035 8.075 -1.132 1.00 0.00 C ATOM 72 OG SER A 6 2.452 9.361 -1.141 1.00 0.00 O ATOM 0 H SER A 6 2.848 6.370 1.467 1.00 0.00 H new ATOM 0 HA SER A 6 1.122 7.305 -0.591 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.027 8.124 -0.682 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.166 7.724 -2.156 1.00 0.00 H new ATOM 0 HG SER A 6 2.007 9.524 -0.283 1.00 0.00 H new ATOM 77 N VAL A 7 2.207 5.235 -1.973 1.00 0.00 N ATOM 78 CA VAL A 7 2.424 3.890 -2.472 1.00 0.00 C ATOM 79 C VAL A 7 3.812 3.337 -2.122 1.00 0.00 C ATOM 80 O VAL A 7 3.919 2.175 -1.746 1.00 0.00 O ATOM 81 CB VAL A 7 2.093 3.884 -3.974 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.138 4.600 -4.838 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.886 2.455 -4.459 1.00 0.00 C ATOM 0 H VAL A 7 1.794 5.857 -2.668 1.00 0.00 H new ATOM 0 HA VAL A 7 1.754 3.192 -1.970 1.00 0.00 H new ATOM 0 HB VAL A 7 1.169 4.451 -4.089 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.837 4.555 -5.885 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.215 5.642 -4.527 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.106 4.113 -4.717 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.652 2.462 -5.524 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.796 1.878 -4.291 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.062 2.000 -3.910 1.00 0.00 H new ATOM 93 N ARG A 8 4.858 4.173 -2.191 1.00 0.00 N ATOM 94 CA ARG A 8 6.221 3.826 -1.785 1.00 0.00 C ATOM 95 C ARG A 8 6.253 3.080 -0.448 1.00 0.00 C ATOM 96 O ARG A 8 6.933 2.063 -0.322 1.00 0.00 O ATOM 97 CB ARG A 8 7.098 5.086 -1.700 1.00 0.00 C ATOM 98 CG ARG A 8 7.786 5.442 -3.025 1.00 0.00 C ATOM 99 CD ARG A 8 6.803 5.777 -4.151 1.00 0.00 C ATOM 100 NE ARG A 8 7.518 6.233 -5.356 1.00 0.00 N ATOM 101 CZ ARG A 8 7.510 5.665 -6.577 1.00 0.00 C ATOM 102 NH1 ARG A 8 6.926 4.480 -6.794 1.00 0.00 N ATOM 103 NH2 ARG A 8 8.098 6.300 -7.596 1.00 0.00 N ATOM 0 H ARG A 8 4.775 5.128 -2.538 1.00 0.00 H new ATOM 0 HA ARG A 8 6.620 3.158 -2.549 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.482 5.927 -1.382 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.858 4.939 -0.933 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.447 6.294 -2.865 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.412 4.606 -3.336 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.204 4.898 -4.390 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.113 6.552 -3.818 1.00 0.00 H new ATOM 0 HE ARG A 8 8.084 7.075 -5.254 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.473 3.986 -6.025 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.934 4.071 -7.728 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.546 7.204 -7.444 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.099 5.881 -8.526 1.00 0.00 H new ATOM 114 N ASP A 9 5.498 3.560 0.543 1.00 0.00 N ATOM 115 CA ASP A 9 5.467 2.936 1.851 1.00 0.00 C ATOM 116 C ASP A 9 4.924 1.516 1.735 1.00 0.00 C ATOM 117 O ASP A 9 5.499 0.574 2.284 1.00 0.00 O ATOM 118 CB ASP A 9 4.669 3.810 2.827 1.00 0.00 C ATOM 119 CG ASP A 9 5.530 4.687 3.726 1.00 0.00 C ATOM 120 OD1 ASP A 9 6.694 4.329 4.009 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.989 5.747 4.111 1.00 0.00 O ATOM 0 H ASP A 9 4.901 4.382 0.455 1.00 0.00 H new ATOM 0 HA ASP A 9 6.476 2.855 2.255 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.992 4.447 2.257 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.050 3.166 3.452 1.00 0.00 H new ATOM 125 N CYS A 10 3.853 1.327 0.958 1.00 0.00 N ATOM 126 CA CYS A 10 3.453 -0.042 0.700 1.00 0.00 C ATOM 127 C CYS A 10 4.516 -0.791 -0.097 1.00 0.00 C ATOM 128 O CYS A 10 4.655 -1.983 0.104 1.00 0.00 O ATOM 129 CB CYS A 10 2.082 -0.236 0.043 1.00 0.00 C ATOM 130 SG CYS A 10 1.111 -1.584 0.778 1.00 0.00 S ATOM 0 H CYS A 10 3.286 2.056 0.526 1.00 0.00 H new ATOM 0 HA CYS A 10 3.352 -0.465 1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.516 0.693 0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.222 -0.437 -1.019 1.00 0.00 H new ATOM 134 N GLN A 11 5.230 -0.158 -1.036 1.00 0.00 N ATOM 135 CA GLN A 11 6.234 -0.864 -1.831 1.00 0.00 C ATOM 136 C GLN A 11 7.329 -1.423 -0.916 1.00 0.00 C ATOM 137 O GLN A 11 7.801 -2.537 -1.119 1.00 0.00 O ATOM 138 CB GLN A 11 6.843 0.021 -2.928 1.00 0.00 C ATOM 139 CG GLN A 11 5.822 0.394 -4.008 1.00 0.00 C ATOM 140 CD GLN A 11 6.461 1.254 -5.092 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.232 2.461 -5.168 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.276 0.644 -5.946 1.00 0.00 N ATOM 0 H GLN A 11 5.131 0.832 -1.260 1.00 0.00 H new ATOM 0 HA GLN A 11 5.730 -1.688 -2.337 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.242 0.930 -2.478 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.682 -0.501 -3.389 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.411 -0.512 -4.453 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.989 0.933 -3.556 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.448 -0.358 -5.860 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.730 1.177 -6.688 1.00 0.00 H new ATOM 149 N GLN A 12 7.719 -0.656 0.107 1.00 0.00 N ATOM 150 CA GLN A 12 8.606 -1.148 1.155 1.00 0.00 C ATOM 151 C GLN A 12 8.009 -2.408 1.804 1.00 0.00 C ATOM 152 O GLN A 12 8.721 -3.379 2.053 1.00 0.00 O ATOM 153 CB GLN A 12 8.845 -0.041 2.196 1.00 0.00 C ATOM 154 CG GLN A 12 9.614 1.168 1.623 1.00 0.00 C ATOM 155 CD GLN A 12 9.093 2.519 2.123 1.00 0.00 C ATOM 156 OE1 GLN A 12 9.044 3.480 1.359 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.677 2.602 3.385 1.00 0.00 N ATOM 0 H GLN A 12 7.429 0.315 0.228 1.00 0.00 H new ATOM 0 HA GLN A 12 9.568 -1.420 0.720 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.885 0.297 2.586 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.402 -0.454 3.037 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.668 1.075 1.885 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.553 1.144 0.535 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.731 1.786 3.994 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.304 3.482 3.742 1.00 0.00 H new ATOM 164 N TYR A 13 6.705 -2.385 2.098 1.00 0.00 N ATOM 165 CA TYR A 13 6.008 -3.456 2.810 1.00 0.00 C ATOM 166 C TYR A 13 5.772 -4.728 1.977 1.00 0.00 C ATOM 167 O TYR A 13 5.819 -5.839 2.504 1.00 0.00 O ATOM 168 CB TYR A 13 4.663 -2.900 3.288 1.00 0.00 C ATOM 169 CG TYR A 13 3.948 -3.722 4.346 1.00 0.00 C ATOM 170 CD1 TYR A 13 4.581 -4.010 5.571 1.00 0.00 C ATOM 171 CD2 TYR A 13 2.626 -4.151 4.130 1.00 0.00 C ATOM 172 CE1 TYR A 13 3.911 -4.764 6.550 1.00 0.00 C ATOM 173 CE2 TYR A 13 1.955 -4.903 5.110 1.00 0.00 C ATOM 174 CZ TYR A 13 2.602 -5.216 6.315 1.00 0.00 C ATOM 175 OH TYR A 13 1.957 -5.940 7.273 1.00 0.00 O ATOM 0 H TYR A 13 6.096 -1.608 1.843 1.00 0.00 H new ATOM 0 HA TYR A 13 6.648 -3.766 3.636 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.825 -1.897 3.682 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.005 -2.801 2.425 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.582 -3.651 5.758 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.124 -3.901 3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.403 -4.996 7.483 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.944 -5.239 4.936 1.00 0.00 H new ATOM 0 HH TYR A 13 1.060 -6.176 6.956 1.00 0.00 H new ATOM 184 N CYS A 14 5.427 -4.554 0.703 1.00 0.00 N ATOM 185 CA CYS A 14 4.771 -5.532 -0.166 1.00 0.00 C ATOM 186 C CYS A 14 5.416 -5.513 -1.545 1.00 0.00 C ATOM 187 O CYS A 14 5.644 -4.452 -2.117 1.00 0.00 O ATOM 188 CB CYS A 14 3.277 -5.190 -0.307 1.00 0.00 C ATOM 189 SG CYS A 14 2.255 -5.830 1.044 1.00 0.00 S ATOM 0 H CYS A 14 5.608 -3.674 0.220 1.00 0.00 H new ATOM 0 HA CYS A 14 4.879 -6.522 0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.164 -4.107 -0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.909 -5.591 -1.251 1.00 0.00 H new ATOM 193 N LEU A 15 5.643 -6.698 -2.116 1.00 0.00 N ATOM 194 CA LEU A 15 6.235 -6.847 -3.441 1.00 0.00 C ATOM 195 C LEU A 15 5.327 -6.268 -4.533 1.00 0.00 C ATOM 196 O LEU A 15 5.809 -5.905 -5.604 1.00 0.00 O ATOM 197 CB LEU A 15 6.537 -8.327 -3.727 1.00 0.00 C ATOM 198 CG LEU A 15 7.729 -8.943 -2.967 1.00 0.00 C ATOM 199 CD1 LEU A 15 9.056 -8.257 -3.313 1.00 0.00 C ATOM 200 CD2 LEU A 15 7.541 -8.982 -1.446 1.00 0.00 C ATOM 0 H LEU A 15 5.418 -7.585 -1.666 1.00 0.00 H new ATOM 0 HA LEU A 15 7.168 -6.284 -3.453 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.645 -8.909 -3.493 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.719 -8.438 -4.796 1.00 0.00 H new ATOM 0 HG LEU A 15 7.767 -9.977 -3.311 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.865 -8.726 -2.753 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.249 -8.356 -4.381 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.998 -7.200 -3.051 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.420 -9.428 -0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.408 -7.968 -1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.661 -9.578 -1.203 1.00 0.00 H new ATOM 211 N THR A 16 4.010 -6.208 -4.308 1.00 0.00 N ATOM 212 CA THR A 16 3.084 -5.625 -5.275 1.00 0.00 C ATOM 213 C THR A 16 1.869 -5.013 -4.580 1.00 0.00 C ATOM 214 O THR A 16 0.807 -5.639 -4.506 1.00 0.00 O ATOM 215 CB THR A 16 2.664 -6.671 -6.318 1.00 0.00 C ATOM 216 OG1 THR A 16 3.790 -7.363 -6.822 1.00 0.00 O ATOM 217 CG2 THR A 16 1.954 -5.999 -7.496 1.00 0.00 C ATOM 0 H THR A 16 3.564 -6.558 -3.460 1.00 0.00 H new ATOM 0 HA THR A 16 3.600 -4.818 -5.795 1.00 0.00 H new ATOM 0 HB THR A 16 1.992 -7.371 -5.822 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.498 -8.025 -7.483 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.664 -6.755 -8.225 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.065 -5.481 -7.137 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.627 -5.282 -7.966 1.00 0.00 H new ATOM 225 N PRO A 17 1.997 -3.788 -4.055 1.00 0.00 N ATOM 226 CA PRO A 17 0.883 -3.106 -3.471 1.00 0.00 C ATOM 227 C PRO A 17 -0.223 -2.820 -4.482 1.00 0.00 C ATOM 228 O PRO A 17 0.039 -2.675 -5.673 1.00 0.00 O ATOM 229 CB PRO A 17 1.439 -1.878 -2.758 1.00 0.00 C ATOM 230 CG PRO A 17 2.907 -1.801 -3.121 1.00 0.00 C ATOM 231 CD PRO A 17 3.189 -3.227 -3.478 1.00 0.00 C ATOM 0 HA PRO A 17 0.375 -3.733 -2.738 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.914 -0.976 -3.071 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.310 -1.964 -1.679 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.090 -1.123 -3.955 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.520 -1.455 -2.289 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.017 -3.286 -4.184 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.484 -3.790 -2.592 1.00 0.00 H new ATOM 236 N ASP A 18 -1.459 -2.764 -3.987 1.00 0.00 N ATOM 237 CA ASP A 18 -2.613 -2.321 -4.744 1.00 0.00 C ATOM 238 C ASP A 18 -2.583 -0.797 -4.730 1.00 0.00 C ATOM 239 O ASP A 18 -2.471 -0.159 -5.775 1.00 0.00 O ATOM 240 CB ASP A 18 -3.894 -2.864 -4.103 1.00 0.00 C ATOM 241 CG ASP A 18 -5.063 -2.836 -5.074 1.00 0.00 C ATOM 242 OD1 ASP A 18 -5.710 -1.769 -5.164 1.00 0.00 O ATOM 243 OD2 ASP A 18 -5.318 -3.895 -5.683 1.00 0.00 O ATOM 0 H ASP A 18 -1.683 -3.032 -3.029 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.591 -2.688 -5.770 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.726 -3.886 -3.764 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.139 -2.272 -3.221 1.00 0.00 H new ATOM 247 N ARG A 19 -2.639 -0.206 -3.528 1.00 0.00 N ATOM 248 CA ARG A 19 -2.666 1.227 -3.373 1.00 0.00 C ATOM 249 C ARG A 19 -2.252 1.617 -1.955 1.00 0.00 C ATOM 250 O ARG A 19 -2.494 0.872 -1.011 1.00 0.00 O ATOM 251 CB ARG A 19 -4.090 1.714 -3.645 1.00 0.00 C ATOM 252 CG ARG A 19 -5.190 0.797 -3.129 1.00 0.00 C ATOM 253 CD ARG A 19 -6.582 1.221 -3.597 1.00 0.00 C ATOM 254 NE ARG A 19 -7.622 0.520 -2.831 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.430 -0.456 -3.282 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.127 -1.140 -4.388 1.00 0.00 N ATOM 257 NH2 ARG A 19 -9.549 -0.745 -2.608 1.00 0.00 N ATOM 0 H ARG A 19 -2.666 -0.720 -2.647 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.967 1.685 -4.073 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.215 2.698 -3.192 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.216 1.840 -4.720 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.994 -0.222 -3.463 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.166 0.785 -2.039 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.699 2.298 -3.478 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.696 1.004 -4.659 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.743 0.802 -1.858 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.273 -0.925 -4.903 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.749 -1.878 -4.718 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.782 -0.227 -1.761 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.169 -1.483 -2.941 1.00 0.00 H new ATOM 268 N CYS A 20 -1.731 2.835 -1.801 1.00 0.00 N ATOM 269 CA CYS A 20 -1.834 3.557 -0.539 1.00 0.00 C ATOM 270 C CYS A 20 -3.101 4.394 -0.652 1.00 0.00 C ATOM 271 O CYS A 20 -3.167 5.280 -1.503 1.00 0.00 O ATOM 272 CB CYS A 20 -0.612 4.442 -0.296 1.00 0.00 C ATOM 273 SG CYS A 20 -0.716 5.332 1.274 1.00 0.00 S ATOM 0 H CYS A 20 -1.234 3.339 -2.536 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.875 2.871 0.307 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.288 3.827 -0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.516 5.158 -1.112 1.00 0.00 H new ATOM 277 N SER A 21 -4.160 4.047 0.080 1.00 0.00 N ATOM 278 CA SER A 21 -5.491 4.587 -0.135 1.00 0.00 C ATOM 279 C SER A 21 -6.324 4.328 1.115 1.00 0.00 C ATOM 280 O SER A 21 -6.088 3.338 1.798 1.00 0.00 O ATOM 281 CB SER A 21 -6.091 3.900 -1.363 1.00 0.00 C ATOM 282 OG SER A 21 -5.646 4.555 -2.533 1.00 0.00 O ATOM 0 H SER A 21 -4.111 3.375 0.846 1.00 0.00 H new ATOM 0 HA SER A 21 -5.467 5.662 -0.314 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.796 2.851 -1.386 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.179 3.924 -1.311 1.00 0.00 H new ATOM 0 HG SER A 21 -4.779 4.978 -2.361 1.00 0.00 H new ATOM 287 N TYR A 22 -7.269 5.217 1.446 1.00 0.00 N ATOM 288 CA TYR A 22 -7.999 5.178 2.715 1.00 0.00 C ATOM 289 C TYR A 22 -7.016 5.086 3.895 1.00 0.00 C ATOM 290 O TYR A 22 -7.231 4.331 4.841 1.00 0.00 O ATOM 291 CB TYR A 22 -9.025 4.030 2.733 1.00 0.00 C ATOM 292 CG TYR A 22 -10.145 4.128 1.710 1.00 0.00 C ATOM 293 CD1 TYR A 22 -9.924 3.742 0.374 1.00 0.00 C ATOM 294 CD2 TYR A 22 -11.439 4.503 2.117 1.00 0.00 C ATOM 295 CE1 TYR A 22 -10.988 3.719 -0.545 1.00 0.00 C ATOM 296 CE2 TYR A 22 -12.503 4.483 1.199 1.00 0.00 C ATOM 297 CZ TYR A 22 -12.278 4.094 -0.132 1.00 0.00 C ATOM 298 OH TYR A 22 -13.319 4.068 -1.012 1.00 0.00 O ATOM 0 H TYR A 22 -7.548 5.986 0.837 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.561 6.106 2.820 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.494 3.091 2.574 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.470 3.981 3.727 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.931 3.462 0.053 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -11.615 4.807 3.138 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.814 3.414 -1.566 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -13.495 4.767 1.517 1.00 0.00 H new ATOM 0 HH TYR A 22 -14.138 4.357 -0.558 1.00 0.00 H new ATOM 307 N GLY A 23 -5.900 5.820 3.808 1.00 0.00 N ATOM 308 CA GLY A 23 -4.830 5.806 4.803 1.00 0.00 C ATOM 309 C GLY A 23 -4.246 4.416 5.079 1.00 0.00 C ATOM 310 O GLY A 23 -3.558 4.231 6.083 1.00 0.00 O ATOM 0 H GLY A 23 -5.716 6.451 3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.029 6.464 4.467 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.212 6.219 5.737 1.00 0.00 H new ATOM 314 N THR A 24 -4.503 3.454 4.190 1.00 0.00 N ATOM 315 CA THR A 24 -4.195 2.042 4.330 1.00 0.00 C ATOM 316 C THR A 24 -3.299 1.651 3.156 1.00 0.00 C ATOM 317 O THR A 24 -3.556 2.072 2.028 1.00 0.00 O ATOM 318 CB THR A 24 -5.514 1.254 4.314 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.361 1.725 5.343 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.318 -0.251 4.517 1.00 0.00 C ATOM 0 H THR A 24 -4.960 3.660 3.301 1.00 0.00 H new ATOM 0 HA THR A 24 -3.678 1.824 5.265 1.00 0.00 H new ATOM 0 HB THR A 24 -5.952 1.409 3.328 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.685 2.621 5.115 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.287 -0.750 4.495 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.688 -0.647 3.720 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.839 -0.429 5.480 1.00 0.00 H new ATOM 328 N CYS A 25 -2.252 0.863 3.406 1.00 0.00 N ATOM 329 CA CYS A 25 -1.426 0.311 2.339 1.00 0.00 C ATOM 330 C CYS A 25 -2.036 -1.041 1.946 1.00 0.00 C ATOM 331 O CYS A 25 -1.811 -2.081 2.557 1.00 0.00 O ATOM 332 CB CYS A 25 0.070 0.369 2.702 1.00 0.00 C ATOM 333 SG CYS A 25 1.027 -1.139 2.794 1.00 0.00 S ATOM 0 H CYS A 25 -1.958 0.594 4.345 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.435 0.907 1.427 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.556 1.017 1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.150 0.863 3.670 1.00 0.00 H new ATOM 337 N TYR A 26 -2.923 -0.985 0.953 1.00 0.00 N ATOM 338 CA TYR A 26 -3.578 -2.135 0.358 1.00 0.00 C ATOM 339 C TYR A 26 -2.549 -2.890 -0.470 1.00 0.00 C ATOM 340 O TYR A 26 -1.917 -2.262 -1.320 1.00 0.00 O ATOM 341 CB TYR A 26 -4.666 -1.632 -0.593 1.00 0.00 C ATOM 342 CG TYR A 26 -5.960 -1.187 0.054 1.00 0.00 C ATOM 343 CD1 TYR A 26 -6.157 0.160 0.406 1.00 0.00 C ATOM 344 CD2 TYR A 26 -7.057 -2.069 0.044 1.00 0.00 C ATOM 345 CE1 TYR A 26 -7.464 0.655 0.552 1.00 0.00 C ATOM 346 CE2 TYR A 26 -8.359 -1.569 0.186 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.567 -0.198 0.378 1.00 0.00 C ATOM 348 OH TYR A 26 -9.747 0.335 -0.053 1.00 0.00 O ATOM 0 H TYR A 26 -3.211 -0.103 0.530 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.004 -2.774 1.131 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.263 -0.796 -1.165 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.893 -2.425 -1.305 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.309 0.810 0.563 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.896 -3.130 -0.073 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.621 1.695 0.799 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.203 -2.242 0.147 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.745 1.303 0.102 1.00 0.00 H new ATOM 357 N CYS A 27 -2.418 -4.213 -0.282 1.00 0.00 N ATOM 358 CA CYS A 27 -1.566 -5.050 -1.121 1.00 0.00 C ATOM 359 C CYS A 27 -2.389 -5.916 -2.061 1.00 0.00 C ATOM 360 O CYS A 27 -3.456 -6.396 -1.681 1.00 0.00 O ATOM 361 CB CYS A 27 -0.522 -5.843 -0.329 1.00 0.00 C ATOM 362 SG CYS A 27 0.449 -4.834 0.805 1.00 0.00 S ATOM 0 H CYS A 27 -2.901 -4.725 0.456 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.982 -4.373 -1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.026 -6.626 0.237 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.152 -6.338 -1.028 1.00 0.00 H new ATOM 366 N LYS A 28 -1.917 -6.095 -3.303 1.00 0.00 N ATOM 367 CA LYS A 28 -2.693 -6.686 -4.376 1.00 0.00 C ATOM 368 C LYS A 28 -2.691 -8.216 -4.269 1.00 0.00 C ATOM 369 O LYS A 28 -2.322 -8.905 -5.224 1.00 0.00 O ATOM 370 CB LYS A 28 -2.082 -6.197 -5.696 1.00 0.00 C ATOM 371 CG LYS A 28 -3.075 -6.352 -6.849 1.00 0.00 C ATOM 372 CD LYS A 28 -2.380 -6.420 -8.216 1.00 0.00 C ATOM 373 CE LYS A 28 -2.031 -7.858 -8.640 1.00 0.00 C ATOM 374 NZ LYS A 28 -1.194 -8.572 -7.653 1.00 0.00 N ATOM 0 H LYS A 28 -0.974 -5.827 -3.583 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.738 -6.382 -4.320 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.790 -5.151 -5.601 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.176 -6.762 -5.913 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.664 -7.257 -6.699 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.771 -5.514 -6.840 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.027 -5.971 -8.970 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.468 -5.824 -8.184 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.953 -8.417 -8.796 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.509 -7.831 -9.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.980 -9.527 -8.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.306 -8.050 -7.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.706 -8.642 -6.750 1.00 0.00 H new ATOM 384 N THR A 29 -3.114 -8.735 -3.116 1.00 0.00 N ATOM 385 CA THR A 29 -3.015 -10.139 -2.748 1.00 0.00 C ATOM 386 C THR A 29 -4.324 -10.533 -2.059 1.00 0.00 C ATOM 387 O THR A 29 -4.339 -10.923 -0.894 1.00 0.00 O ATOM 388 CB THR A 29 -1.779 -10.336 -1.849 1.00 0.00 C ATOM 389 OG1 THR A 29 -0.672 -9.645 -2.400 1.00 0.00 O ATOM 390 CG2 THR A 29 -1.400 -11.815 -1.721 1.00 0.00 C ATOM 0 H THR A 29 -3.550 -8.166 -2.390 1.00 0.00 H new ATOM 0 HA THR A 29 -2.880 -10.784 -3.616 1.00 0.00 H new ATOM 0 HB THR A 29 -2.031 -9.948 -0.862 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.112 -9.771 -1.825 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.524 -11.912 -1.080 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.232 -12.367 -1.285 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.174 -12.219 -2.708 1.00 0.00 H new ATOM 398 N THR A 30 -5.436 -10.383 -2.781 1.00 0.00 N ATOM 399 CA THR A 30 -6.772 -10.671 -2.271 1.00 0.00 C ATOM 400 C THR A 30 -7.752 -10.805 -3.441 1.00 0.00 C ATOM 401 O THR A 30 -8.438 -11.815 -3.566 1.00 0.00 O ATOM 402 CB THR A 30 -7.191 -9.631 -1.209 1.00 0.00 C ATOM 403 OG1 THR A 30 -8.515 -9.867 -0.781 1.00 0.00 O ATOM 404 CG2 THR A 30 -7.090 -8.172 -1.668 1.00 0.00 C ATOM 0 H THR A 30 -5.431 -10.054 -3.747 1.00 0.00 H new ATOM 0 HA THR A 30 -6.778 -11.629 -1.751 1.00 0.00 H new ATOM 0 HB THR A 30 -6.477 -9.763 -0.396 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.765 -9.201 -0.107 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.404 -7.513 -0.858 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.059 -7.947 -1.940 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.735 -8.017 -2.533 1.00 0.00 H new HETATM 412 N NH2 A 31 -7.795 -9.819 -4.337 1.00 0.00 N TER 415 NH2 A 31