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 180:sc= -0.199 USER MOD Single : A 3 GLN : amide:sc= -0.0668 K(o=-0.067,f=-1.2) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 27:sc= 1.06 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 12 GLN : amide:sc= 1.26 K(o=1.3,f=-1.3) 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 29:sc= 0.745 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 70:sc= 1.09 USER MOD Single : A 26 TYR OH : rot 10:sc= 1.36 USER MOD Single : A 28 LYS NZ :NH3+ 178:sc= 1.11 (180deg=1.1) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.267 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.021 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.511 11.087 6.206 1.00 0.00 N HETATM 2 CA PCA A 1 0.001 9.730 6.268 1.00 0.00 C HETATM 3 CB PCA A 1 1.413 9.873 6.847 1.00 0.00 C HETATM 4 CG PCA A 1 1.262 11.121 7.719 1.00 0.00 C HETATM 5 CD PCA A 1 0.113 11.881 7.075 1.00 0.00 C HETATM 6 OE PCA A 1 -0.053 13.078 7.243 1.00 0.00 O HETATM 7 C PCA A 1 -0.862 8.888 7.207 1.00 0.00 C HETATM 8 O PCA A 1 -1.526 9.420 8.097 1.00 0.00 O HETATM 0 H2 PCA A 1 0.082 11.653 5.565 1.00 0.00 H new HETATM 0 HA PCA A 1 -0.003 9.241 5.294 1.00 0.00 H new HETATM 0 HB2 PCA A 1 1.708 9.000 7.429 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.164 10.006 6.068 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.039 10.861 8.754 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.177 11.714 7.730 1.00 0.00 H new ATOM 14 N THR A 2 -0.855 7.570 7.028 1.00 0.00 N ATOM 15 CA THR A 2 -1.515 6.649 7.949 1.00 0.00 C ATOM 16 C THR A 2 -0.674 5.377 8.019 1.00 0.00 C ATOM 17 O THR A 2 0.489 5.450 8.404 1.00 0.00 O ATOM 18 CB THR A 2 -2.990 6.492 7.555 1.00 0.00 C ATOM 19 OG1 THR A 2 -3.587 7.754 7.334 1.00 0.00 O ATOM 20 CG2 THR A 2 -3.823 5.785 8.632 1.00 0.00 C ATOM 0 H THR A 2 -0.393 7.111 6.243 1.00 0.00 H new ATOM 0 HA THR A 2 -1.566 7.020 8.973 1.00 0.00 H new ATOM 0 HB THR A 2 -2.985 5.888 6.648 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.526 7.632 7.083 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.857 5.703 8.297 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.419 4.788 8.809 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.786 6.361 9.557 1.00 0.00 H new ATOM 28 N GLN A 3 -1.208 4.224 7.609 1.00 0.00 N ATOM 29 CA GLN A 3 -0.386 3.026 7.451 1.00 0.00 C ATOM 30 C GLN A 3 0.714 3.271 6.415 1.00 0.00 C ATOM 31 O GLN A 3 1.782 2.669 6.482 1.00 0.00 O ATOM 32 CB GLN A 3 -1.233 1.833 7.007 1.00 0.00 C ATOM 33 CG GLN A 3 -2.310 1.468 8.029 1.00 0.00 C ATOM 34 CD GLN A 3 -3.085 0.264 7.663 1.00 0.00 C ATOM 35 OE1 GLN A 3 -2.814 -0.463 6.710 1.00 0.00 O ATOM 36 NE2 GLN A 3 -4.032 0.038 8.545 1.00 0.00 N ATOM 0 H GLN A 3 -2.194 4.097 7.383 1.00 0.00 H new ATOM 0 HA GLN A 3 0.062 2.801 8.419 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.706 2.062 6.052 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.585 0.972 6.843 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.840 1.307 8.999 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.993 2.310 8.142 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.187 0.698 9.307 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.612 -0.798 8.468 1.00 0.00 H new ATOM 43 N CYS A 4 0.417 4.133 5.440 1.00 0.00 N ATOM 44 CA CYS A 4 1.307 4.535 4.369 1.00 0.00 C ATOM 45 C CYS A 4 1.199 6.039 4.182 1.00 0.00 C ATOM 46 O CYS A 4 0.163 6.638 4.477 1.00 0.00 O ATOM 47 CB CYS A 4 0.924 3.816 3.072 1.00 0.00 C ATOM 48 SG CYS A 4 -0.848 3.799 2.669 1.00 0.00 S ATOM 0 H CYS A 4 -0.495 4.586 5.381 1.00 0.00 H new ATOM 0 HA CYS A 4 2.333 4.268 4.622 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.460 4.285 2.247 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.273 2.785 3.134 1.00 0.00 H new ATOM 52 N GLN A 5 2.281 6.632 3.684 1.00 0.00 N ATOM 53 CA GLN A 5 2.316 7.987 3.163 1.00 0.00 C ATOM 54 C GLN A 5 1.725 8.012 1.750 1.00 0.00 C ATOM 55 O GLN A 5 1.006 8.939 1.387 1.00 0.00 O ATOM 56 CB GLN A 5 3.767 8.473 3.162 1.00 0.00 C ATOM 57 CG GLN A 5 3.805 10.004 3.127 1.00 0.00 C ATOM 58 CD GLN A 5 5.191 10.529 2.772 1.00 0.00 C ATOM 59 OE1 GLN A 5 5.351 11.301 1.832 1.00 0.00 O ATOM 60 NE2 GLN A 5 6.212 10.112 3.516 1.00 0.00 N ATOM 0 H GLN A 5 3.185 6.163 3.632 1.00 0.00 H new ATOM 0 HA GLN A 5 1.719 8.651 3.788 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.282 8.108 4.051 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.295 8.068 2.299 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.081 10.369 2.399 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.506 10.397 4.099 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.049 9.470 4.292 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.158 10.434 3.311 1.00 0.00 H new ATOM 67 N SER A 6 2.075 7.013 0.937 1.00 0.00 N ATOM 68 CA SER A 6 1.727 6.882 -0.475 1.00 0.00 C ATOM 69 C SER A 6 2.100 5.459 -0.893 1.00 0.00 C ATOM 70 O SER A 6 2.679 4.729 -0.094 1.00 0.00 O ATOM 71 CB SER A 6 2.492 7.924 -1.304 1.00 0.00 C ATOM 72 OG SER A 6 1.888 9.197 -1.195 1.00 0.00 O ATOM 0 H SER A 6 2.641 6.231 1.267 1.00 0.00 H new ATOM 0 HA SER A 6 0.664 7.058 -0.642 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.526 7.977 -0.964 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.516 7.617 -2.349 1.00 0.00 H new ATOM 0 HG SER A 6 1.415 9.262 -0.339 1.00 0.00 H new ATOM 77 N VAL A 7 1.793 5.050 -2.129 1.00 0.00 N ATOM 78 CA VAL A 7 2.059 3.709 -2.624 1.00 0.00 C ATOM 79 C VAL A 7 3.500 3.259 -2.345 1.00 0.00 C ATOM 80 O VAL A 7 3.727 2.110 -1.979 1.00 0.00 O ATOM 81 CB VAL A 7 1.670 3.661 -4.111 1.00 0.00 C ATOM 82 CG1 VAL A 7 2.656 4.392 -5.032 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.500 2.213 -4.551 1.00 0.00 C ATOM 0 H VAL A 7 1.347 5.655 -2.818 1.00 0.00 H new ATOM 0 HA VAL A 7 1.449 2.984 -2.085 1.00 0.00 H new ATOM 0 HB VAL A 7 0.725 4.196 -4.205 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.315 4.315 -6.064 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.711 5.442 -4.746 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.643 3.939 -4.941 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.224 2.183 -5.605 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.437 1.676 -4.406 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.716 1.742 -3.958 1.00 0.00 H new ATOM 93 N ARG A 8 4.460 4.183 -2.461 1.00 0.00 N ATOM 94 CA ARG A 8 5.861 3.979 -2.132 1.00 0.00 C ATOM 95 C ARG A 8 6.051 3.301 -0.770 1.00 0.00 C ATOM 96 O ARG A 8 6.912 2.436 -0.624 1.00 0.00 O ATOM 97 CB ARG A 8 6.571 5.339 -2.181 1.00 0.00 C ATOM 98 CG ARG A 8 8.081 5.142 -2.299 1.00 0.00 C ATOM 99 CD ARG A 8 8.803 6.495 -2.297 1.00 0.00 C ATOM 100 NE ARG A 8 10.257 6.338 -2.468 1.00 0.00 N ATOM 101 CZ ARG A 8 10.885 6.137 -3.639 1.00 0.00 C ATOM 102 NH1 ARG A 8 10.172 6.011 -4.765 1.00 0.00 N ATOM 103 NH2 ARG A 8 12.220 6.062 -3.680 1.00 0.00 N ATOM 0 H ARG A 8 4.268 5.126 -2.800 1.00 0.00 H new ATOM 0 HA ARG A 8 6.299 3.300 -2.864 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.205 5.918 -3.029 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.341 5.910 -1.282 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.439 4.531 -1.471 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.312 4.602 -3.217 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.408 7.119 -3.098 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.601 7.014 -1.360 1.00 0.00 H new ATOM 0 HE ARG A 8 10.835 6.386 -1.629 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.154 6.068 -4.733 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.647 5.858 -5.655 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.763 6.157 -2.822 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.695 5.909 -4.570 1.00 0.00 H new ATOM 114 N ASP A 9 5.249 3.682 0.226 1.00 0.00 N ATOM 115 CA ASP A 9 5.306 3.049 1.534 1.00 0.00 C ATOM 116 C ASP A 9 4.907 1.586 1.398 1.00 0.00 C ATOM 117 O ASP A 9 5.599 0.685 1.873 1.00 0.00 O ATOM 118 CB ASP A 9 4.374 3.761 2.526 1.00 0.00 C ATOM 119 CG ASP A 9 5.116 4.352 3.706 1.00 0.00 C ATOM 120 OD1 ASP A 9 6.061 3.689 4.187 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.696 5.464 4.093 1.00 0.00 O ATOM 0 H ASP A 9 4.555 4.425 0.147 1.00 0.00 H new ATOM 0 HA ASP A 9 6.324 3.119 1.918 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.836 4.554 2.007 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.628 3.054 2.889 1.00 0.00 H new ATOM 125 N CYS A 10 3.799 1.324 0.702 1.00 0.00 N ATOM 126 CA CYS A 10 3.463 -0.066 0.477 1.00 0.00 C ATOM 127 C CYS A 10 4.566 -0.778 -0.297 1.00 0.00 C ATOM 128 O CYS A 10 4.756 -1.962 -0.078 1.00 0.00 O ATOM 129 CB CYS A 10 2.108 -0.345 -0.179 1.00 0.00 C ATOM 130 SG CYS A 10 1.199 -1.708 0.600 1.00 0.00 S ATOM 0 H CYS A 10 3.159 2.014 0.309 1.00 0.00 H new ATOM 0 HA CYS A 10 3.371 -0.468 1.486 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.500 0.558 -0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.263 -0.577 -1.233 1.00 0.00 H new ATOM 134 N GLN A 11 5.277 -0.114 -1.217 1.00 0.00 N ATOM 135 CA GLN A 11 6.326 -0.783 -1.985 1.00 0.00 C ATOM 136 C GLN A 11 7.395 -1.401 -1.072 1.00 0.00 C ATOM 137 O GLN A 11 7.911 -2.471 -1.385 1.00 0.00 O ATOM 138 CB GLN A 11 6.953 0.133 -3.043 1.00 0.00 C ATOM 139 CG GLN A 11 5.957 0.495 -4.153 1.00 0.00 C ATOM 140 CD GLN A 11 6.603 1.373 -5.219 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.305 2.558 -5.327 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.503 0.803 -6.015 1.00 0.00 N ATOM 0 H GLN A 11 5.146 0.872 -1.443 1.00 0.00 H new ATOM 0 HA GLN A 11 5.842 -1.598 -2.522 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.312 1.045 -2.566 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.821 -0.360 -3.481 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.576 -0.417 -4.613 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.102 1.015 -3.721 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.731 -0.185 -5.902 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.965 1.354 -6.738 1.00 0.00 H new ATOM 149 N GLN A 12 7.739 -0.766 0.055 1.00 0.00 N ATOM 150 CA GLN A 12 8.615 -1.374 1.031 1.00 0.00 C ATOM 151 C GLN A 12 7.887 -2.451 1.854 1.00 0.00 C ATOM 152 O GLN A 12 8.509 -3.411 2.300 1.00 0.00 O ATOM 153 CB GLN A 12 9.310 -0.285 1.850 1.00 0.00 C ATOM 154 CG GLN A 12 8.398 0.708 2.571 1.00 0.00 C ATOM 155 CD GLN A 12 9.148 1.583 3.577 1.00 0.00 C ATOM 156 OE1 GLN A 12 10.342 1.402 3.794 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.486 2.552 4.204 1.00 0.00 N ATOM 0 H GLN A 12 7.417 0.170 0.303 1.00 0.00 H new ATOM 0 HA GLN A 12 9.410 -1.924 0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.944 -0.768 2.593 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.968 0.275 1.185 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.910 1.347 1.834 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.611 0.160 3.089 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.494 2.695 4.017 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.971 3.152 4.871 1.00 0.00 H new ATOM 164 N TYR A 13 6.572 -2.310 2.044 1.00 0.00 N ATOM 165 CA TYR A 13 5.745 -3.246 2.807 1.00 0.00 C ATOM 166 C TYR A 13 5.472 -4.571 2.066 1.00 0.00 C ATOM 167 O TYR A 13 5.339 -5.620 2.693 1.00 0.00 O ATOM 168 CB TYR A 13 4.419 -2.547 3.133 1.00 0.00 C ATOM 169 CG TYR A 13 3.736 -3.000 4.410 1.00 0.00 C ATOM 170 CD1 TYR A 13 2.933 -4.154 4.415 1.00 0.00 C ATOM 171 CD2 TYR A 13 3.833 -2.210 5.571 1.00 0.00 C ATOM 172 CE1 TYR A 13 2.232 -4.518 5.579 1.00 0.00 C ATOM 173 CE2 TYR A 13 3.129 -2.571 6.732 1.00 0.00 C ATOM 174 CZ TYR A 13 2.327 -3.725 6.734 1.00 0.00 C ATOM 175 OH TYR A 13 1.638 -4.080 7.855 1.00 0.00 O ATOM 0 H TYR A 13 6.043 -1.525 1.663 1.00 0.00 H new ATOM 0 HA TYR A 13 6.291 -3.517 3.711 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.601 -1.474 3.200 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.733 -2.702 2.300 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.854 -4.761 3.525 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.450 -1.324 5.569 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.620 -5.408 5.584 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.204 -1.963 7.621 1.00 0.00 H new ATOM 0 HH TYR A 13 1.812 -3.428 8.566 1.00 0.00 H new ATOM 184 N CYS A 14 5.310 -4.506 0.744 1.00 0.00 N ATOM 185 CA CYS A 14 4.721 -5.523 -0.125 1.00 0.00 C ATOM 186 C CYS A 14 5.448 -5.477 -1.461 1.00 0.00 C ATOM 187 O CYS A 14 5.693 -4.397 -1.990 1.00 0.00 O ATOM 188 CB CYS A 14 3.238 -5.206 -0.391 1.00 0.00 C ATOM 189 SG CYS A 14 2.092 -5.771 0.890 1.00 0.00 S ATOM 0 H CYS A 14 5.607 -3.685 0.217 1.00 0.00 H new ATOM 0 HA CYS A 14 4.807 -6.499 0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.128 -4.128 -0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.950 -5.659 -1.340 1.00 0.00 H new ATOM 193 N LEU A 15 5.737 -6.642 -2.044 1.00 0.00 N ATOM 194 CA LEU A 15 6.364 -6.711 -3.357 1.00 0.00 C ATOM 195 C LEU A 15 5.447 -6.100 -4.422 1.00 0.00 C ATOM 196 O LEU A 15 5.927 -5.393 -5.303 1.00 0.00 O ATOM 197 CB LEU A 15 6.721 -8.166 -3.711 1.00 0.00 C ATOM 198 CG LEU A 15 7.988 -8.724 -3.034 1.00 0.00 C ATOM 199 CD1 LEU A 15 9.262 -8.027 -3.527 1.00 0.00 C ATOM 200 CD2 LEU A 15 7.932 -8.688 -1.503 1.00 0.00 C ATOM 0 H LEU A 15 5.545 -7.551 -1.623 1.00 0.00 H new ATOM 0 HA LEU A 15 7.287 -6.133 -3.330 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.878 -8.803 -3.445 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.846 -8.238 -4.791 1.00 0.00 H new ATOM 0 HG LEU A 15 8.023 -9.772 -3.331 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.129 -8.454 -3.022 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.362 -8.170 -4.603 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.202 -6.961 -3.307 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.857 -9.096 -1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.811 -7.658 -1.167 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.088 -9.284 -1.156 1.00 0.00 H new ATOM 211 N THR A 16 4.139 -6.385 -4.357 1.00 0.00 N ATOM 212 CA THR A 16 3.168 -5.907 -5.341 1.00 0.00 C ATOM 213 C THR A 16 1.943 -5.261 -4.674 1.00 0.00 C ATOM 214 O THR A 16 0.876 -5.878 -4.588 1.00 0.00 O ATOM 215 CB THR A 16 2.766 -7.059 -6.275 1.00 0.00 C ATOM 216 OG1 THR A 16 3.912 -7.739 -6.745 1.00 0.00 O ATOM 217 CG2 THR A 16 2.018 -6.515 -7.495 1.00 0.00 C ATOM 0 H THR A 16 3.728 -6.955 -3.618 1.00 0.00 H new ATOM 0 HA THR A 16 3.639 -5.124 -5.936 1.00 0.00 H new ATOM 0 HB THR A 16 2.130 -7.738 -5.707 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.638 -8.471 -7.337 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.739 -7.341 -8.149 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.120 -5.992 -7.167 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.662 -5.824 -8.039 1.00 0.00 H new ATOM 225 N PRO A 17 2.068 -4.015 -4.195 1.00 0.00 N ATOM 226 CA PRO A 17 0.949 -3.312 -3.634 1.00 0.00 C ATOM 227 C PRO A 17 -0.143 -3.020 -4.662 1.00 0.00 C ATOM 228 O PRO A 17 0.090 -3.050 -5.869 1.00 0.00 O ATOM 229 CB PRO A 17 1.509 -2.075 -2.936 1.00 0.00 C ATOM 230 CG PRO A 17 2.979 -2.002 -3.291 1.00 0.00 C ATOM 231 CD PRO A 17 3.260 -3.431 -3.644 1.00 0.00 C ATOM 0 HA PRO A 17 0.428 -3.929 -2.902 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.987 -1.176 -3.264 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.375 -2.146 -1.857 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.169 -1.326 -4.125 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.588 -1.656 -2.456 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.076 -3.488 -4.364 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.577 -3.983 -2.759 1.00 0.00 H new ATOM 236 N ASP A 18 -1.345 -2.756 -4.155 1.00 0.00 N ATOM 237 CA ASP A 18 -2.511 -2.356 -4.917 1.00 0.00 C ATOM 238 C ASP A 18 -2.595 -0.838 -4.857 1.00 0.00 C ATOM 239 O ASP A 18 -2.504 -0.173 -5.887 1.00 0.00 O ATOM 240 CB ASP A 18 -3.772 -2.998 -4.325 1.00 0.00 C ATOM 241 CG ASP A 18 -4.948 -2.905 -5.282 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.790 -3.437 -6.404 1.00 0.00 O ATOM 243 OD2 ASP A 18 -5.969 -2.305 -4.893 1.00 0.00 O ATOM 0 H ASP A 18 -1.535 -2.820 -3.155 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.432 -2.686 -5.953 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.573 -4.044 -4.092 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.026 -2.505 -3.387 1.00 0.00 H new ATOM 247 N ARG A 19 -2.744 -0.285 -3.645 1.00 0.00 N ATOM 248 CA ARG A 19 -2.845 1.138 -3.448 1.00 0.00 C ATOM 249 C ARG A 19 -2.472 1.497 -2.014 1.00 0.00 C ATOM 250 O ARG A 19 -2.758 0.743 -1.089 1.00 0.00 O ATOM 251 CB ARG A 19 -4.284 1.583 -3.716 1.00 0.00 C ATOM 252 CG ARG A 19 -5.370 0.617 -3.259 1.00 0.00 C ATOM 253 CD ARG A 19 -6.758 1.099 -3.706 1.00 0.00 C ATOM 254 NE ARG A 19 -7.856 0.567 -2.877 1.00 0.00 N ATOM 255 CZ ARG A 19 -9.157 0.786 -3.152 1.00 0.00 C ATOM 256 NH1 ARG A 19 -9.490 1.428 -4.277 1.00 0.00 N ATOM 257 NH2 ARG A 19 -10.127 0.394 -2.316 1.00 0.00 N ATOM 0 H ARG A 19 -2.796 -0.827 -2.782 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.163 1.641 -4.133 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.446 2.542 -3.224 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.400 1.751 -4.787 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.176 -0.374 -3.669 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.346 0.524 -2.173 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.784 2.188 -3.675 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.920 0.805 -4.743 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.620 0.007 -2.058 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.762 1.746 -4.917 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.472 1.599 -4.495 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.889 -0.083 -1.446 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.104 0.573 -2.549 1.00 0.00 H new ATOM 268 N CYS A 20 -1.945 2.707 -1.829 1.00 0.00 N ATOM 269 CA CYS A 20 -2.097 3.413 -0.564 1.00 0.00 C ATOM 270 C CYS A 20 -3.412 4.173 -0.676 1.00 0.00 C ATOM 271 O CYS A 20 -3.540 5.042 -1.539 1.00 0.00 O ATOM 272 CB CYS A 20 -0.932 4.368 -0.318 1.00 0.00 C ATOM 273 SG CYS A 20 -1.094 5.285 1.232 1.00 0.00 S ATOM 0 H CYS A 20 -1.413 3.214 -2.536 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.101 2.722 0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.001 3.802 -0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.865 5.073 -1.147 1.00 0.00 H new ATOM 277 N SER A 21 -4.437 3.775 0.075 1.00 0.00 N ATOM 278 CA SER A 21 -5.791 4.262 -0.101 1.00 0.00 C ATOM 279 C SER A 21 -6.565 3.984 1.183 1.00 0.00 C ATOM 280 O SER A 21 -6.288 2.993 1.847 1.00 0.00 O ATOM 281 CB SER A 21 -6.405 3.556 -1.314 1.00 0.00 C ATOM 282 OG SER A 21 -6.045 4.266 -2.483 1.00 0.00 O ATOM 0 H SER A 21 -4.342 3.096 0.831 1.00 0.00 H new ATOM 0 HA SER A 21 -5.819 5.335 -0.289 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.049 2.527 -1.372 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.490 3.513 -1.217 1.00 0.00 H new ATOM 0 HG SER A 21 -5.185 4.715 -2.341 1.00 0.00 H new ATOM 287 N TYR A 22 -7.491 4.870 1.569 1.00 0.00 N ATOM 288 CA TYR A 22 -8.176 4.802 2.862 1.00 0.00 C ATOM 289 C TYR A 22 -7.164 4.650 4.007 1.00 0.00 C ATOM 290 O TYR A 22 -7.355 3.850 4.921 1.00 0.00 O ATOM 291 CB TYR A 22 -9.223 3.676 2.866 1.00 0.00 C ATOM 292 CG TYR A 22 -10.293 3.794 1.798 1.00 0.00 C ATOM 293 CD1 TYR A 22 -10.073 3.267 0.514 1.00 0.00 C ATOM 294 CD2 TYR A 22 -11.521 4.416 2.097 1.00 0.00 C ATOM 295 CE1 TYR A 22 -11.072 3.363 -0.469 1.00 0.00 C ATOM 296 CE2 TYR A 22 -12.528 4.495 1.119 1.00 0.00 C ATOM 297 CZ TYR A 22 -12.303 3.969 -0.164 1.00 0.00 C ATOM 298 OH TYR A 22 -13.275 4.028 -1.117 1.00 0.00 O ATOM 0 H TYR A 22 -7.786 5.656 0.990 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.708 5.739 3.023 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.710 2.722 2.742 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.706 3.653 3.843 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.134 2.787 0.282 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -11.689 4.833 3.079 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.894 2.971 -1.459 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -13.474 4.960 1.354 1.00 0.00 H new ATOM 0 HH TYR A 22 -14.066 4.476 -0.750 1.00 0.00 H new ATOM 307 N GLY A 23 -6.050 5.388 3.924 1.00 0.00 N ATOM 308 CA GLY A 23 -4.962 5.344 4.894 1.00 0.00 C ATOM 309 C GLY A 23 -4.388 3.939 5.128 1.00 0.00 C ATOM 310 O GLY A 23 -3.726 3.706 6.141 1.00 0.00 O ATOM 0 H GLY A 23 -5.882 6.045 3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.161 6.001 4.555 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.320 5.742 5.844 1.00 0.00 H new ATOM 314 N THR A 24 -4.627 3.021 4.192 1.00 0.00 N ATOM 315 CA THR A 24 -4.303 1.609 4.263 1.00 0.00 C ATOM 316 C THR A 24 -3.444 1.285 3.044 1.00 0.00 C ATOM 317 O THR A 24 -3.753 1.748 1.945 1.00 0.00 O ATOM 318 CB THR A 24 -5.615 0.806 4.254 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.441 1.234 5.318 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.393 -0.702 4.390 1.00 0.00 C ATOM 0 H THR A 24 -5.081 3.266 3.312 1.00 0.00 H new ATOM 0 HA THR A 24 -3.757 1.355 5.171 1.00 0.00 H new ATOM 0 HB THR A 24 -6.086 0.989 3.288 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.768 2.140 5.135 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.355 -1.214 4.377 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.782 -1.056 3.560 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.883 -0.911 5.330 1.00 0.00 H new ATOM 328 N CYS A 25 -2.366 0.517 3.220 1.00 0.00 N ATOM 329 CA CYS A 25 -1.548 0.068 2.099 1.00 0.00 C ATOM 330 C CYS A 25 -2.080 -1.300 1.643 1.00 0.00 C ATOM 331 O CYS A 25 -1.712 -2.359 2.141 1.00 0.00 O ATOM 332 CB CYS A 25 -0.046 0.235 2.400 1.00 0.00 C ATOM 333 SG CYS A 25 1.021 -1.188 2.591 1.00 0.00 S ATOM 0 H CYS A 25 -2.042 0.194 4.132 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.638 0.697 1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.374 0.843 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.032 0.818 3.318 1.00 0.00 H new ATOM 337 N TYR A 26 -3.060 -1.248 0.738 1.00 0.00 N ATOM 338 CA TYR A 26 -3.666 -2.403 0.095 1.00 0.00 C ATOM 339 C TYR A 26 -2.607 -3.089 -0.758 1.00 0.00 C ATOM 340 O TYR A 26 -1.899 -2.383 -1.480 1.00 0.00 O ATOM 341 CB TYR A 26 -4.764 -1.920 -0.860 1.00 0.00 C ATOM 342 CG TYR A 26 -6.092 -1.536 -0.245 1.00 0.00 C ATOM 343 CD1 TYR A 26 -6.252 -0.303 0.410 1.00 0.00 C ATOM 344 CD2 TYR A 26 -7.221 -2.331 -0.518 1.00 0.00 C ATOM 345 CE1 TYR A 26 -7.539 0.140 0.760 1.00 0.00 C ATOM 346 CE2 TYR A 26 -8.505 -1.858 -0.216 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.664 -0.631 0.440 1.00 0.00 C ATOM 348 OH TYR A 26 -9.888 -0.033 0.385 1.00 0.00 O ATOM 0 H TYR A 26 -3.464 -0.365 0.425 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.070 -3.076 0.851 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.382 -1.057 -1.406 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.945 -2.706 -1.593 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.389 0.302 0.644 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.097 -3.308 -0.961 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.661 1.080 1.278 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.373 -2.440 -0.489 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.779 0.940 0.435 1.00 0.00 H new ATOM 357 N CYS A 27 -2.541 -4.430 -0.736 1.00 0.00 N ATOM 358 CA CYS A 27 -1.651 -5.211 -1.586 1.00 0.00 C ATOM 359 C CYS A 27 -2.420 -6.207 -2.438 1.00 0.00 C ATOM 360 O CYS A 27 -3.483 -6.677 -2.032 1.00 0.00 O ATOM 361 CB CYS A 27 -0.536 -5.896 -0.782 1.00 0.00 C ATOM 362 SG CYS A 27 0.309 -4.822 0.395 1.00 0.00 S ATOM 0 H CYS A 27 -3.115 -5.002 -0.117 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.166 -4.509 -2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.962 -6.741 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.199 -6.301 -1.477 1.00 0.00 H new ATOM 366 N LYS A 28 -1.882 -6.540 -3.619 1.00 0.00 N ATOM 367 CA LYS A 28 -2.498 -7.499 -4.526 1.00 0.00 C ATOM 368 C LYS A 28 -2.227 -8.911 -4.003 1.00 0.00 C ATOM 369 O LYS A 28 -1.470 -9.684 -4.589 1.00 0.00 O ATOM 370 CB LYS A 28 -1.982 -7.297 -5.959 1.00 0.00 C ATOM 371 CG LYS A 28 -2.273 -5.884 -6.484 1.00 0.00 C ATOM 372 CD LYS A 28 -1.953 -5.814 -7.985 1.00 0.00 C ATOM 373 CE LYS A 28 -1.950 -4.376 -8.524 1.00 0.00 C ATOM 374 NZ LYS A 28 -3.284 -3.745 -8.475 1.00 0.00 N ATOM 0 H LYS A 28 -1.007 -6.148 -3.966 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.577 -7.346 -4.563 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.908 -7.479 -5.986 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.446 -8.031 -6.618 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.319 -5.630 -6.313 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.675 -5.153 -5.940 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.979 -6.268 -8.166 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.686 -6.403 -8.536 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.248 -3.777 -7.944 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.592 -4.379 -9.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.218 -2.766 -8.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.943 -4.279 -9.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.632 -3.745 -7.495 1.00 0.00 H new ATOM 384 N THR A 29 -2.812 -9.230 -2.852 1.00 0.00 N ATOM 385 CA THR A 29 -2.659 -10.511 -2.176 1.00 0.00 C ATOM 386 C THR A 29 -3.926 -10.761 -1.356 1.00 0.00 C ATOM 387 O THR A 29 -3.880 -10.975 -0.147 1.00 0.00 O ATOM 388 CB THR A 29 -1.368 -10.508 -1.334 1.00 0.00 C ATOM 389 OG1 THR A 29 -0.300 -9.943 -2.073 1.00 0.00 O ATOM 390 CG2 THR A 29 -0.954 -11.924 -0.925 1.00 0.00 C ATOM 0 H THR A 29 -3.423 -8.585 -2.351 1.00 0.00 H new ATOM 0 HA THR A 29 -2.549 -11.333 -2.884 1.00 0.00 H new ATOM 0 HB THR A 29 -1.576 -9.919 -0.441 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.513 -9.946 -1.526 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.040 -11.879 -0.333 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.748 -12.378 -0.332 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.779 -12.524 -1.818 1.00 0.00 H new ATOM 398 N THR A 30 -5.076 -10.692 -2.030 1.00 0.00 N ATOM 399 CA THR A 30 -6.404 -10.742 -1.436 1.00 0.00 C ATOM 400 C THR A 30 -6.758 -12.163 -0.974 1.00 0.00 C ATOM 401 O THR A 30 -7.689 -12.781 -1.482 1.00 0.00 O ATOM 402 CB THR A 30 -7.387 -10.193 -2.484 1.00 0.00 C ATOM 403 OG1 THR A 30 -6.773 -9.118 -3.175 1.00 0.00 O ATOM 404 CG2 THR A 30 -8.696 -9.706 -1.854 1.00 0.00 C ATOM 0 H THR A 30 -5.103 -10.596 -3.045 1.00 0.00 H new ATOM 0 HA THR A 30 -6.453 -10.131 -0.534 1.00 0.00 H new ATOM 0 HB THR A 30 -7.633 -11.006 -3.168 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.393 -8.764 -3.846 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.357 -9.328 -2.634 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.181 -10.534 -1.337 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.483 -8.909 -1.142 1.00 0.00 H new HETATM 412 N NH2 A 31 -6.019 -12.694 -0.003 1.00 0.00 N TER 415 NH2 A 31