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 129:sc= 0.0208 USER MOD Single : A 3 GLN : amide:sc= 0.467 K(o=0.47,f=-4.8!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 25:sc= 0.843 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 12 GLN : amide:sc= 0.107 X(o=0.11,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 33:sc= 0.391 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 71:sc= 1.06 USER MOD Single : A 26 TYR OH : rot 45:sc= 0.798 USER MOD Single : A 28 LYS NZ :NH3+ -157:sc= 0.99 (180deg=0.281) USER MOD Single : A 29 THR OG1 : rot 140:sc= 0.0118 USER MOD Single : A 30 THR OG1 : rot -50:sc= 1.21 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.699 10.048 10.725 1.00 0.00 N HETATM 2 CA PCA A 1 -1.717 9.184 11.297 1.00 0.00 C HETATM 3 CB PCA A 1 -2.706 10.147 11.972 1.00 0.00 C HETATM 4 CG PCA A 1 -2.565 11.399 11.104 1.00 0.00 C HETATM 5 CD PCA A 1 -1.162 11.283 10.533 1.00 0.00 C HETATM 6 OE PCA A 1 -0.567 12.236 10.065 1.00 0.00 O HETATM 7 C PCA A 1 -2.349 8.389 10.157 1.00 0.00 C HETATM 8 O PCA A 1 -3.528 8.545 9.855 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.250 10.603 11.481 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.348 8.459 12.022 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -3.724 9.758 11.966 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -2.444 10.339 13.012 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -3.317 11.427 10.316 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -2.685 12.309 11.691 1.00 0.00 H new ATOM 14 N THR A 2 -1.540 7.566 9.491 1.00 0.00 N ATOM 15 CA THR A 2 -1.867 6.767 8.339 1.00 0.00 C ATOM 16 C THR A 2 -0.829 5.645 8.368 1.00 0.00 C ATOM 17 O THR A 2 0.218 5.783 8.998 1.00 0.00 O ATOM 18 CB THR A 2 -1.737 7.605 7.052 1.00 0.00 C ATOM 19 OG1 THR A 2 -0.509 8.305 7.047 1.00 0.00 O ATOM 20 CG2 THR A 2 -2.865 8.624 6.881 1.00 0.00 C ATOM 0 H THR A 2 -0.568 7.440 9.774 1.00 0.00 H new ATOM 0 HA THR A 2 -2.890 6.390 8.355 1.00 0.00 H new ATOM 0 HB THR A 2 -1.791 6.896 6.226 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.040 8.136 6.203 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.715 9.181 5.956 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.822 8.104 6.840 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.863 9.314 7.725 1.00 0.00 H new ATOM 28 N GLN A 3 -1.127 4.539 7.701 1.00 0.00 N ATOM 29 CA GLN A 3 -0.162 3.474 7.463 1.00 0.00 C ATOM 30 C GLN A 3 0.938 3.964 6.526 1.00 0.00 C ATOM 31 O GLN A 3 2.100 3.598 6.678 1.00 0.00 O ATOM 32 CB GLN A 3 -0.846 2.274 6.804 1.00 0.00 C ATOM 33 CG GLN A 3 -1.879 1.611 7.712 1.00 0.00 C ATOM 34 CD GLN A 3 -2.488 0.405 7.116 1.00 0.00 C ATOM 35 OE1 GLN A 3 -2.251 0.006 5.978 1.00 0.00 O ATOM 36 NE2 GLN A 3 -3.289 -0.178 7.978 1.00 0.00 N ATOM 0 H GLN A 3 -2.050 4.354 7.308 1.00 0.00 H new ATOM 0 HA GLN A 3 0.262 3.182 8.424 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.332 2.599 5.884 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.091 1.540 6.523 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.404 1.342 8.656 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.665 2.330 7.944 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.424 0.228 8.904 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -3.776 -1.037 7.722 1.00 0.00 H new ATOM 43 N CYS A 4 0.536 4.730 5.510 1.00 0.00 N ATOM 44 CA CYS A 4 1.359 5.100 4.376 1.00 0.00 C ATOM 45 C CYS A 4 1.015 6.505 3.924 1.00 0.00 C ATOM 46 O CYS A 4 -0.081 7.003 4.181 1.00 0.00 O ATOM 47 CB CYS A 4 1.084 4.159 3.206 1.00 0.00 C ATOM 48 SG CYS A 4 -0.646 4.089 2.674 1.00 0.00 S ATOM 0 H CYS A 4 -0.406 5.119 5.460 1.00 0.00 H new ATOM 0 HA CYS A 4 2.404 5.041 4.679 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.697 4.467 2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.405 3.155 3.483 1.00 0.00 H new ATOM 52 N GLN A 5 1.955 7.092 3.194 1.00 0.00 N ATOM 53 CA GLN A 5 1.830 8.377 2.533 1.00 0.00 C ATOM 54 C GLN A 5 1.739 8.192 1.015 1.00 0.00 C ATOM 55 O GLN A 5 1.211 9.067 0.330 1.00 0.00 O ATOM 56 CB GLN A 5 3.028 9.259 2.904 1.00 0.00 C ATOM 57 CG GLN A 5 3.120 9.469 4.422 1.00 0.00 C ATOM 58 CD GLN A 5 4.207 10.472 4.792 1.00 0.00 C ATOM 59 OE1 GLN A 5 5.204 10.127 5.415 1.00 0.00 O ATOM 60 NE2 GLN A 5 4.025 11.736 4.416 1.00 0.00 N ATOM 0 H GLN A 5 2.867 6.661 3.042 1.00 0.00 H new ATOM 0 HA GLN A 5 0.914 8.866 2.865 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.947 8.798 2.543 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.939 10.225 2.406 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.159 9.819 4.799 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.325 8.515 4.909 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.186 11.998 3.898 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.724 12.442 4.646 1.00 0.00 H new ATOM 67 N SER A 6 2.269 7.098 0.458 1.00 0.00 N ATOM 68 CA SER A 6 2.317 6.875 -0.983 1.00 0.00 C ATOM 69 C SER A 6 2.567 5.393 -1.234 1.00 0.00 C ATOM 70 O SER A 6 3.108 4.711 -0.377 1.00 0.00 O ATOM 71 CB SER A 6 3.444 7.714 -1.598 1.00 0.00 C ATOM 72 OG SER A 6 3.050 9.064 -1.733 1.00 0.00 O ATOM 0 H SER A 6 2.679 6.339 1.002 1.00 0.00 H new ATOM 0 HA SER A 6 1.374 7.172 -1.442 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.333 7.651 -0.971 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.713 7.310 -2.574 1.00 0.00 H new ATOM 0 HG SER A 6 2.346 9.266 -1.082 1.00 0.00 H new ATOM 77 N VAL A 7 2.192 4.871 -2.405 1.00 0.00 N ATOM 78 CA VAL A 7 2.286 3.455 -2.708 1.00 0.00 C ATOM 79 C VAL A 7 3.666 2.857 -2.385 1.00 0.00 C ATOM 80 O VAL A 7 3.742 1.705 -1.968 1.00 0.00 O ATOM 81 CB VAL A 7 1.859 3.266 -4.171 1.00 0.00 C ATOM 82 CG1 VAL A 7 2.871 3.832 -5.177 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.599 1.793 -4.446 1.00 0.00 C ATOM 0 H VAL A 7 1.813 5.430 -3.170 1.00 0.00 H new ATOM 0 HA VAL A 7 1.614 2.892 -2.060 1.00 0.00 H new ATOM 0 HB VAL A 7 0.941 3.837 -4.311 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.508 3.665 -6.191 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.994 4.902 -5.007 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.831 3.332 -5.048 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.296 1.665 -5.485 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.509 1.222 -4.260 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.805 1.435 -3.790 1.00 0.00 H new ATOM 93 N ARG A 8 4.743 3.640 -2.525 1.00 0.00 N ATOM 94 CA ARG A 8 6.100 3.270 -2.119 1.00 0.00 C ATOM 95 C ARG A 8 6.153 2.649 -0.716 1.00 0.00 C ATOM 96 O ARG A 8 6.849 1.657 -0.503 1.00 0.00 O ATOM 97 CB ARG A 8 7.025 4.492 -2.180 1.00 0.00 C ATOM 98 CG ARG A 8 7.240 4.980 -3.619 1.00 0.00 C ATOM 99 CD ARG A 8 8.328 6.063 -3.645 1.00 0.00 C ATOM 100 NE ARG A 8 8.647 6.483 -5.020 1.00 0.00 N ATOM 101 CZ ARG A 8 7.975 7.396 -5.740 1.00 0.00 C ATOM 102 NH1 ARG A 8 6.894 7.992 -5.224 1.00 0.00 N ATOM 103 NH2 ARG A 8 8.389 7.709 -6.974 1.00 0.00 N ATOM 0 H ARG A 8 4.691 4.573 -2.935 1.00 0.00 H new ATOM 0 HA ARG A 8 6.441 2.510 -2.822 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.599 5.299 -1.584 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.988 4.240 -1.735 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.530 4.145 -4.256 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.308 5.378 -4.021 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.996 6.926 -3.069 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.229 5.685 -3.162 1.00 0.00 H new ATOM 0 HE ARG A 8 9.451 6.041 -5.466 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.580 7.753 -4.283 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.384 8.685 -5.771 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.214 7.254 -7.366 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.880 8.402 -7.522 1.00 0.00 H new ATOM 114 N ASP A 9 5.411 3.218 0.235 1.00 0.00 N ATOM 115 CA ASP A 9 5.268 2.686 1.573 1.00 0.00 C ATOM 116 C ASP A 9 4.783 1.241 1.462 1.00 0.00 C ATOM 117 O ASP A 9 5.411 0.308 1.971 1.00 0.00 O ATOM 118 CB ASP A 9 4.257 3.584 2.292 1.00 0.00 C ATOM 119 CG ASP A 9 4.783 4.989 2.534 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.867 5.111 3.136 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.069 5.921 2.105 1.00 0.00 O ATOM 0 H ASP A 9 4.885 4.079 0.084 1.00 0.00 H new ATOM 0 HA ASP A 9 6.202 2.677 2.134 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.343 3.640 1.700 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.991 3.131 3.247 1.00 0.00 H new ATOM 125 N CYS A 10 3.693 1.027 0.718 1.00 0.00 N ATOM 126 CA CYS A 10 3.263 -0.339 0.489 1.00 0.00 C ATOM 127 C CYS A 10 4.315 -1.160 -0.242 1.00 0.00 C ATOM 128 O CYS A 10 4.420 -2.342 0.038 1.00 0.00 O ATOM 129 CB CYS A 10 1.903 -0.514 -0.199 1.00 0.00 C ATOM 130 SG CYS A 10 0.827 -1.721 0.621 1.00 0.00 S ATOM 0 H CYS A 10 3.120 1.751 0.285 1.00 0.00 H new ATOM 0 HA CYS A 10 3.130 -0.718 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.395 0.450 -0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.064 -0.825 -1.231 1.00 0.00 H new ATOM 134 N GLN A 11 5.068 -0.595 -1.189 1.00 0.00 N ATOM 135 CA GLN A 11 6.089 -1.360 -1.902 1.00 0.00 C ATOM 136 C GLN A 11 7.102 -1.960 -0.923 1.00 0.00 C ATOM 137 O GLN A 11 7.539 -3.092 -1.116 1.00 0.00 O ATOM 138 CB GLN A 11 6.779 -0.535 -2.995 1.00 0.00 C ATOM 139 CG GLN A 11 5.808 -0.143 -4.117 1.00 0.00 C ATOM 140 CD GLN A 11 6.486 0.723 -5.171 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.166 1.898 -5.324 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.434 0.155 -5.910 1.00 0.00 N ATOM 0 H GLN A 11 4.990 0.381 -1.477 1.00 0.00 H new ATOM 0 HA GLN A 11 5.583 -2.181 -2.410 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.207 0.366 -2.554 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.606 -1.108 -3.415 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.411 -1.043 -4.586 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.961 0.396 -3.693 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.679 -0.824 -5.761 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.916 0.698 -6.626 1.00 0.00 H new ATOM 149 N GLN A 12 7.475 -1.239 0.140 1.00 0.00 N ATOM 150 CA GLN A 12 8.330 -1.802 1.161 1.00 0.00 C ATOM 151 C GLN A 12 7.585 -2.870 1.975 1.00 0.00 C ATOM 152 O GLN A 12 8.214 -3.763 2.539 1.00 0.00 O ATOM 153 CB GLN A 12 8.946 -0.651 1.973 1.00 0.00 C ATOM 154 CG GLN A 12 8.226 -0.280 3.275 1.00 0.00 C ATOM 155 CD GLN A 12 8.924 -0.803 4.533 1.00 0.00 C ATOM 156 OE1 GLN A 12 9.277 -0.027 5.414 1.00 0.00 O ATOM 157 NE2 GLN A 12 9.145 -2.111 4.649 1.00 0.00 N ATOM 0 H GLN A 12 7.195 -0.272 0.305 1.00 0.00 H new ATOM 0 HA GLN A 12 9.166 -2.349 0.726 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.976 -0.915 2.214 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.984 0.234 1.338 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.145 0.805 3.339 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.210 -0.674 3.243 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.846 -2.746 3.909 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.613 -2.478 5.478 1.00 0.00 H new ATOM 164 N TYR A 13 6.257 -2.749 2.091 1.00 0.00 N ATOM 165 CA TYR A 13 5.411 -3.644 2.878 1.00 0.00 C ATOM 166 C TYR A 13 5.077 -4.963 2.158 1.00 0.00 C ATOM 167 O TYR A 13 4.896 -5.995 2.799 1.00 0.00 O ATOM 168 CB TYR A 13 4.117 -2.895 3.220 1.00 0.00 C ATOM 169 CG TYR A 13 3.445 -3.328 4.508 1.00 0.00 C ATOM 170 CD1 TYR A 13 3.775 -2.692 5.719 1.00 0.00 C ATOM 171 CD2 TYR A 13 2.456 -4.325 4.492 1.00 0.00 C ATOM 172 CE1 TYR A 13 3.112 -3.046 6.906 1.00 0.00 C ATOM 173 CE2 TYR A 13 1.792 -4.680 5.679 1.00 0.00 C ATOM 174 CZ TYR A 13 2.118 -4.039 6.885 1.00 0.00 C ATOM 175 OH TYR A 13 1.465 -4.383 8.030 1.00 0.00 O ATOM 0 H TYR A 13 5.732 -2.007 1.628 1.00 0.00 H new ATOM 0 HA TYR A 13 5.963 -3.923 3.775 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.338 -1.830 3.284 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.412 -3.025 2.399 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.540 -1.930 5.736 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.205 -4.820 3.566 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.366 -2.555 7.834 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.031 -5.446 5.663 1.00 0.00 H new ATOM 0 HH TYR A 13 0.809 -5.085 7.834 1.00 0.00 H new ATOM 184 N CYS A 14 4.919 -4.911 0.832 1.00 0.00 N ATOM 185 CA CYS A 14 4.268 -5.917 -0.004 1.00 0.00 C ATOM 186 C CYS A 14 4.972 -5.969 -1.350 1.00 0.00 C ATOM 187 O CYS A 14 5.275 -4.930 -1.928 1.00 0.00 O ATOM 188 CB CYS A 14 2.801 -5.527 -0.252 1.00 0.00 C ATOM 189 SG CYS A 14 1.669 -6.034 1.064 1.00 0.00 S ATOM 0 H CYS A 14 5.262 -4.121 0.286 1.00 0.00 H new ATOM 0 HA CYS A 14 4.316 -6.882 0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.739 -4.445 -0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.472 -5.972 -1.191 1.00 0.00 H new ATOM 193 N LEU A 15 5.164 -7.177 -1.890 1.00 0.00 N ATOM 194 CA LEU A 15 5.703 -7.352 -3.231 1.00 0.00 C ATOM 195 C LEU A 15 4.769 -6.715 -4.263 1.00 0.00 C ATOM 196 O LEU A 15 5.243 -6.053 -5.183 1.00 0.00 O ATOM 197 CB LEU A 15 5.914 -8.842 -3.542 1.00 0.00 C ATOM 198 CG LEU A 15 7.166 -9.486 -2.915 1.00 0.00 C ATOM 199 CD1 LEU A 15 8.465 -8.906 -3.491 1.00 0.00 C ATOM 200 CD2 LEU A 15 7.192 -9.408 -1.386 1.00 0.00 C ATOM 0 H LEU A 15 4.950 -8.051 -1.409 1.00 0.00 H new ATOM 0 HA LEU A 15 6.671 -6.854 -3.282 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.037 -9.393 -3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.969 -8.964 -4.624 1.00 0.00 H new ATOM 0 HG LEU A 15 7.102 -10.540 -3.184 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.320 -9.390 -3.019 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.496 -9.081 -4.566 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.502 -7.834 -3.297 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.101 -9.880 -1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.172 -8.364 -1.075 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.322 -9.924 -0.980 1.00 0.00 H new ATOM 211 N THR A 16 3.450 -6.909 -4.111 1.00 0.00 N ATOM 212 CA THR A 16 2.478 -6.498 -5.117 1.00 0.00 C ATOM 213 C THR A 16 1.340 -5.665 -4.514 1.00 0.00 C ATOM 214 O THR A 16 0.202 -6.139 -4.407 1.00 0.00 O ATOM 215 CB THR A 16 1.951 -7.748 -5.839 1.00 0.00 C ATOM 216 OG1 THR A 16 3.022 -8.619 -6.147 1.00 0.00 O ATOM 217 CG2 THR A 16 1.261 -7.340 -7.145 1.00 0.00 C ATOM 0 H THR A 16 3.037 -7.353 -3.291 1.00 0.00 H new ATOM 0 HA THR A 16 2.971 -5.847 -5.840 1.00 0.00 H new ATOM 0 HB THR A 16 1.242 -8.254 -5.184 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.676 -9.413 -6.605 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.889 -8.230 -7.653 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.427 -6.674 -6.923 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.975 -6.826 -7.789 1.00 0.00 H new ATOM 225 N PRO A 17 1.606 -4.408 -4.117 1.00 0.00 N ATOM 226 CA PRO A 17 0.571 -3.608 -3.536 1.00 0.00 C ATOM 227 C PRO A 17 -0.544 -3.259 -4.517 1.00 0.00 C ATOM 228 O PRO A 17 -0.495 -3.552 -5.719 1.00 0.00 O ATOM 229 CB PRO A 17 1.233 -2.402 -2.865 1.00 0.00 C ATOM 230 CG PRO A 17 2.704 -2.475 -3.205 1.00 0.00 C ATOM 231 CD PRO A 17 2.855 -3.922 -3.586 1.00 0.00 C ATOM 0 HA PRO A 17 0.041 -4.179 -2.774 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.797 -1.470 -3.225 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.083 -2.428 -1.786 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.969 -1.806 -4.024 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.334 -2.207 -2.357 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.647 -4.034 -4.327 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.147 -4.510 -2.716 1.00 0.00 H new ATOM 236 N ASP A 18 -1.578 -2.628 -3.975 1.00 0.00 N ATOM 237 CA ASP A 18 -2.635 -2.032 -4.750 1.00 0.00 C ATOM 238 C ASP A 18 -2.440 -0.527 -4.738 1.00 0.00 C ATOM 239 O ASP A 18 -2.220 0.076 -5.785 1.00 0.00 O ATOM 240 CB ASP A 18 -4.010 -2.518 -4.265 1.00 0.00 C ATOM 241 CG ASP A 18 -5.046 -2.429 -5.376 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.701 -2.893 -6.490 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.146 -1.896 -5.089 1.00 0.00 O ATOM 0 H ASP A 18 -1.699 -2.520 -2.968 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.596 -2.348 -5.792 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.933 -3.548 -3.917 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.332 -1.917 -3.414 1.00 0.00 H new ATOM 247 N ARG A 19 -2.500 0.080 -3.554 1.00 0.00 N ATOM 248 CA ARG A 19 -2.416 1.517 -3.424 1.00 0.00 C ATOM 249 C ARG A 19 -2.077 1.841 -1.983 1.00 0.00 C ATOM 250 O ARG A 19 -2.520 1.149 -1.073 1.00 0.00 O ATOM 251 CB ARG A 19 -3.758 2.189 -3.777 1.00 0.00 C ATOM 252 CG ARG A 19 -4.953 1.250 -3.693 1.00 0.00 C ATOM 253 CD ARG A 19 -6.310 1.734 -4.210 1.00 0.00 C ATOM 254 NE ARG A 19 -7.087 0.514 -4.422 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.223 0.078 -3.876 1.00 0.00 C ATOM 256 NH1 ARG A 19 -9.062 0.909 -3.250 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.465 -1.230 -3.981 1.00 0.00 N ATOM 0 H ARG A 19 -2.608 -0.415 -2.669 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.653 1.890 -4.108 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.921 3.031 -3.104 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.696 2.595 -4.787 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.697 0.341 -4.238 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.079 0.970 -2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.796 2.392 -3.489 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.202 2.300 -5.135 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.687 -0.120 -5.114 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.840 1.902 -3.182 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.925 0.550 -2.841 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.797 -1.835 -4.459 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.318 -1.624 -3.583 1.00 0.00 H new ATOM 268 N CYS A 20 -1.413 2.974 -1.781 1.00 0.00 N ATOM 269 CA CYS A 20 -1.675 3.728 -0.573 1.00 0.00 C ATOM 270 C CYS A 20 -2.997 4.454 -0.817 1.00 0.00 C ATOM 271 O CYS A 20 -3.088 5.273 -1.731 1.00 0.00 O ATOM 272 CB CYS A 20 -0.527 4.685 -0.278 1.00 0.00 C ATOM 273 SG CYS A 20 -0.827 5.598 1.249 1.00 0.00 S ATOM 0 H CYS A 20 -0.718 3.374 -2.412 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.751 3.088 0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.405 4.126 -0.195 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.408 5.383 -1.107 1.00 0.00 H new ATOM 277 N SER A 21 -4.066 4.069 -0.120 1.00 0.00 N ATOM 278 CA SER A 21 -5.398 4.592 -0.345 1.00 0.00 C ATOM 279 C SER A 21 -6.189 4.501 0.958 1.00 0.00 C ATOM 280 O SER A 21 -5.988 3.570 1.730 1.00 0.00 O ATOM 281 CB SER A 21 -6.052 3.858 -1.529 1.00 0.00 C ATOM 282 OG SER A 21 -5.701 4.576 -2.696 1.00 0.00 O ATOM 0 H SER A 21 -4.022 3.375 0.626 1.00 0.00 H new ATOM 0 HA SER A 21 -5.370 5.645 -0.626 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.700 2.828 -1.588 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.135 3.819 -1.410 1.00 0.00 H new ATOM 0 HG SER A 21 -4.807 4.961 -2.586 1.00 0.00 H new ATOM 287 N TYR A 22 -7.029 5.500 1.248 1.00 0.00 N ATOM 288 CA TYR A 22 -7.696 5.653 2.543 1.00 0.00 C ATOM 289 C TYR A 22 -6.683 5.560 3.695 1.00 0.00 C ATOM 290 O TYR A 22 -6.929 4.891 4.698 1.00 0.00 O ATOM 291 CB TYR A 22 -8.834 4.630 2.694 1.00 0.00 C ATOM 292 CG TYR A 22 -9.886 4.677 1.602 1.00 0.00 C ATOM 293 CD1 TYR A 22 -9.718 3.925 0.425 1.00 0.00 C ATOM 294 CD2 TYR A 22 -11.057 5.436 1.782 1.00 0.00 C ATOM 295 CE1 TYR A 22 -10.720 3.920 -0.560 1.00 0.00 C ATOM 296 CE2 TYR A 22 -12.061 5.430 0.797 1.00 0.00 C ATOM 297 CZ TYR A 22 -11.894 4.667 -0.372 1.00 0.00 C ATOM 298 OH TYR A 22 -12.867 4.642 -1.324 1.00 0.00 O ATOM 0 H TYR A 22 -7.267 6.234 0.581 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.144 6.646 2.586 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.402 3.629 2.719 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.322 4.791 3.655 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.816 3.350 0.278 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -11.185 6.024 2.678 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.587 3.341 -1.462 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -12.960 6.011 0.939 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.614 5.210 -1.043 1.00 0.00 H new ATOM 307 N GLY A 23 -5.517 6.196 3.530 1.00 0.00 N ATOM 308 CA GLY A 23 -4.430 6.182 4.506 1.00 0.00 C ATOM 309 C GLY A 23 -3.962 4.774 4.894 1.00 0.00 C ATOM 310 O GLY A 23 -3.307 4.607 5.925 1.00 0.00 O ATOM 0 H GLY A 23 -5.302 6.744 2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.584 6.737 4.101 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.755 6.707 5.404 1.00 0.00 H new ATOM 314 N THR A 24 -4.292 3.775 4.072 1.00 0.00 N ATOM 315 CA THR A 24 -4.063 2.361 4.295 1.00 0.00 C ATOM 316 C THR A 24 -3.250 1.866 3.103 1.00 0.00 C ATOM 317 O THR A 24 -3.546 2.249 1.971 1.00 0.00 O ATOM 318 CB THR A 24 -5.429 1.658 4.376 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.221 2.266 5.378 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.321 0.165 4.692 1.00 0.00 C ATOM 0 H THR A 24 -4.754 3.952 3.180 1.00 0.00 H new ATOM 0 HA THR A 24 -3.525 2.158 5.221 1.00 0.00 H new ATOM 0 HB THR A 24 -5.884 1.760 3.391 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.500 3.157 5.079 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.319 -0.271 4.735 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.742 -0.331 3.913 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.825 0.032 5.653 1.00 0.00 H new ATOM 328 N CYS A 25 -2.219 1.050 3.322 1.00 0.00 N ATOM 329 CA CYS A 25 -1.493 0.457 2.207 1.00 0.00 C ATOM 330 C CYS A 25 -2.238 -0.822 1.805 1.00 0.00 C ATOM 331 O CYS A 25 -2.073 -1.896 2.375 1.00 0.00 O ATOM 332 CB CYS A 25 0.023 0.388 2.482 1.00 0.00 C ATOM 333 SG CYS A 25 0.825 -1.204 2.625 1.00 0.00 S ATOM 0 H CYS A 25 -1.875 0.790 4.246 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.491 1.077 1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.524 0.935 1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.211 0.932 3.408 1.00 0.00 H new ATOM 337 N TYR A 26 -3.161 -0.669 0.854 1.00 0.00 N ATOM 338 CA TYR A 26 -3.863 -1.779 0.236 1.00 0.00 C ATOM 339 C TYR A 26 -2.822 -2.605 -0.508 1.00 0.00 C ATOM 340 O TYR A 26 -2.091 -2.033 -1.320 1.00 0.00 O ATOM 341 CB TYR A 26 -4.865 -1.264 -0.807 1.00 0.00 C ATOM 342 CG TYR A 26 -6.207 -0.768 -0.303 1.00 0.00 C ATOM 343 CD1 TYR A 26 -6.298 0.366 0.525 1.00 0.00 C ATOM 344 CD2 TYR A 26 -7.385 -1.409 -0.734 1.00 0.00 C ATOM 345 CE1 TYR A 26 -7.557 0.830 0.943 1.00 0.00 C ATOM 346 CE2 TYR A 26 -8.643 -0.911 -0.359 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.728 0.199 0.495 1.00 0.00 C ATOM 348 OH TYR A 26 -9.954 0.694 0.827 1.00 0.00 O ATOM 0 H TYR A 26 -3.440 0.243 0.492 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.391 -2.352 0.998 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.391 -0.451 -1.357 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.050 -2.066 -1.521 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.401 0.879 0.839 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.320 -2.289 -1.357 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.624 1.676 1.612 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.543 -1.381 -0.727 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.956 1.667 0.713 1.00 0.00 H new ATOM 357 N CYS A 27 -2.797 -3.928 -0.300 1.00 0.00 N ATOM 358 CA CYS A 27 -2.058 -4.837 -1.158 1.00 0.00 C ATOM 359 C CYS A 27 -3.009 -5.727 -1.930 1.00 0.00 C ATOM 360 O CYS A 27 -4.115 -5.981 -1.460 1.00 0.00 O ATOM 361 CB CYS A 27 -1.027 -5.688 -0.403 1.00 0.00 C ATOM 362 SG CYS A 27 0.003 -4.823 0.790 1.00 0.00 S ATOM 0 H CYS A 27 -3.289 -4.387 0.466 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.495 -4.212 -1.851 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.558 -6.485 0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.375 -6.165 -1.135 1.00 0.00 H new ATOM 366 N LYS A 28 -2.555 -6.232 -3.084 1.00 0.00 N ATOM 367 CA LYS A 28 -3.230 -7.326 -3.769 1.00 0.00 C ATOM 368 C LYS A 28 -2.303 -8.549 -3.839 1.00 0.00 C ATOM 369 O LYS A 28 -2.389 -9.353 -4.765 1.00 0.00 O ATOM 370 CB LYS A 28 -3.788 -6.883 -5.125 1.00 0.00 C ATOM 371 CG LYS A 28 -2.755 -6.230 -6.043 1.00 0.00 C ATOM 372 CD LYS A 28 -3.430 -5.965 -7.397 1.00 0.00 C ATOM 373 CE LYS A 28 -2.603 -5.046 -8.302 1.00 0.00 C ATOM 374 NZ LYS A 28 -2.446 -3.709 -7.701 1.00 0.00 N ATOM 0 H LYS A 28 -1.718 -5.894 -3.560 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.105 -7.630 -3.195 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.212 -7.750 -5.632 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.605 -6.181 -4.958 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.392 -5.299 -5.608 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.890 -6.881 -6.169 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.598 -6.914 -7.906 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.409 -5.516 -7.228 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.622 -5.488 -8.474 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.088 -4.956 -9.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.244 -3.014 -8.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.323 -3.444 -7.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.659 -3.724 -7.021 1.00 0.00 H new ATOM 384 N THR A 29 -1.417 -8.700 -2.848 1.00 0.00 N ATOM 385 CA THR A 29 -0.494 -9.819 -2.730 1.00 0.00 C ATOM 386 C THR A 29 -1.265 -11.085 -2.333 1.00 0.00 C ATOM 387 O THR A 29 -1.146 -11.566 -1.208 1.00 0.00 O ATOM 388 CB THR A 29 0.592 -9.456 -1.699 1.00 0.00 C ATOM 389 OG1 THR A 29 1.038 -8.129 -1.900 1.00 0.00 O ATOM 390 CG2 THR A 29 1.806 -10.385 -1.795 1.00 0.00 C ATOM 0 H THR A 29 -1.325 -8.025 -2.089 1.00 0.00 H new ATOM 0 HA THR A 29 -0.007 -10.021 -3.684 1.00 0.00 H new ATOM 0 HB THR A 29 0.138 -9.564 -0.714 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.163 -7.691 -1.032 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.547 -10.094 -1.051 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.493 -11.413 -1.612 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.243 -10.311 -2.791 1.00 0.00 H new ATOM 398 N THR A 30 -2.075 -11.620 -3.246 1.00 0.00 N ATOM 399 CA THR A 30 -2.853 -12.831 -3.040 1.00 0.00 C ATOM 400 C THR A 30 -3.226 -13.409 -4.408 1.00 0.00 C ATOM 401 O THR A 30 -2.744 -12.942 -5.437 1.00 0.00 O ATOM 402 CB THR A 30 -4.071 -12.538 -2.139 1.00 0.00 C ATOM 403 OG1 THR A 30 -4.779 -13.734 -1.864 1.00 0.00 O ATOM 404 CG2 THR A 30 -5.032 -11.514 -2.756 1.00 0.00 C ATOM 0 H THR A 30 -2.208 -11.210 -4.170 1.00 0.00 H new ATOM 0 HA THR A 30 -2.270 -13.586 -2.512 1.00 0.00 H new ATOM 0 HB THR A 30 -3.678 -12.111 -1.216 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.960 -14.207 -2.703 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.870 -11.347 -2.079 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.505 -10.574 -2.921 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.405 -11.892 -3.708 1.00 0.00 H new HETATM 412 N NH2 A 31 -4.084 -14.425 -4.423 1.00 0.00 N TER 415 NH2 A 31