USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 327 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 SER OG : rot 150:sc= 1.04 USER MOD Set 1.2: A 46 LYS NZ :NH3+ -132:sc= 1.2 (180deg=0) USER MOD Set 2.1: A 1 LYS NZ :NH3+ 180:sc= -2.25 (180deg=-2.25) USER MOD Set 2.2: A 14 ASN : amide:sc= -0.263! K(o=-2.5!,f=-3.2) USER MOD Single : A 1 LYS N :NH3+ -108:sc= 0.0638 (180deg=0) USER MOD Single : A 2 SER OG : rot -149:sc= 1.89 USER MOD Single : A 6 ASN : amide:sc= -1.44 X(o=-1.4,f=-1.5) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.333 USER MOD Single : A 11 ASN : amide:sc= -0.611 X(o=-0.61,f=-0.14) USER MOD Single : A 13 TYR OH : rot 149:sc= -6.75! USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.107 USER MOD Single : A 28 SER OG : rot -29:sc= 1.21 USER MOD Single : A 30 SER OG : rot -56:sc= -6.77! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0145 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0615 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.038 2.569 -2.057 1.00 0.00 N ATOM 2 CA LYS A 1 -6.952 1.688 -1.553 1.00 0.00 C ATOM 3 C LYS A 1 -5.637 2.448 -1.429 1.00 0.00 C ATOM 4 O LYS A 1 -5.585 3.661 -1.631 1.00 0.00 O ATOM 5 CB LYS A 1 -6.782 0.519 -2.523 1.00 0.00 C ATOM 6 CG LYS A 1 -7.671 -0.675 -2.210 1.00 0.00 C ATOM 7 CD LYS A 1 -7.286 -1.336 -0.894 1.00 0.00 C ATOM 8 CE LYS A 1 -5.864 -1.879 -0.928 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.673 -2.889 -2.007 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.703 2.776 -1.285 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.629 3.458 -2.409 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.543 2.090 -2.830 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.223 1.325 -0.561 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.997 0.864 -3.534 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.741 0.198 -2.510 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.711 -0.352 -2.164 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.599 -1.404 -3.018 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.380 -0.613 -0.083 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.980 -2.148 -0.679 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.166 -1.055 -1.076 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.626 -2.330 0.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.691 -3.231 -1.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.320 -3.688 -1.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.874 -2.454 -2.930 1.00 0.00 H new ATOM 25 N SER A 2 -4.576 1.721 -1.095 1.00 0.00 N ATOM 26 CA SER A 2 -3.260 2.312 -0.944 1.00 0.00 C ATOM 27 C SER A 2 -2.497 2.300 -2.261 1.00 0.00 C ATOM 28 O SER A 2 -2.941 1.713 -3.246 1.00 0.00 O ATOM 29 CB SER A 2 -2.464 1.568 0.128 1.00 0.00 C ATOM 30 OG SER A 2 -2.775 0.185 0.128 1.00 0.00 O ATOM 0 H SER A 2 -4.607 0.716 -0.924 1.00 0.00 H new ATOM 0 HA SER A 2 -3.392 3.349 -0.636 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.397 1.704 -0.048 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.682 1.993 1.108 1.00 0.00 H new ATOM 0 HG SER A 2 -2.687 -0.170 1.037 1.00 0.00 H new ATOM 36 N CYS A 3 -1.346 2.958 -2.263 1.00 0.00 N ATOM 37 CA CYS A 3 -0.503 3.033 -3.453 1.00 0.00 C ATOM 38 C CYS A 3 0.915 2.563 -3.141 1.00 0.00 C ATOM 39 O CYS A 3 1.538 3.031 -2.190 1.00 0.00 O ATOM 40 CB CYS A 3 -0.477 4.469 -3.991 1.00 0.00 C ATOM 41 SG CYS A 3 0.788 4.781 -5.270 1.00 0.00 S ATOM 0 H CYS A 3 -0.972 3.450 -1.452 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.923 2.376 -4.214 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.458 4.706 -4.404 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.308 5.152 -3.158 1.00 0.00 H new ATOM 46 N CYS A 4 1.425 1.646 -3.958 1.00 0.00 N ATOM 47 CA CYS A 4 2.774 1.127 -3.777 1.00 0.00 C ATOM 48 C CYS A 4 3.524 1.143 -5.106 1.00 0.00 C ATOM 49 O CYS A 4 2.939 0.875 -6.156 1.00 0.00 O ATOM 50 CB CYS A 4 2.734 -0.291 -3.205 1.00 0.00 C ATOM 51 SG CYS A 4 3.889 -0.570 -1.823 1.00 0.00 S ATOM 0 H CYS A 4 0.923 1.248 -4.752 1.00 0.00 H new ATOM 0 HA CYS A 4 3.300 1.766 -3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.721 -0.506 -2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.961 -0.999 -4.002 1.00 0.00 H new ATOM 56 N PRO A 5 4.825 1.477 -5.086 1.00 0.00 N ATOM 57 CA PRO A 5 5.639 1.549 -6.303 1.00 0.00 C ATOM 58 C PRO A 5 5.950 0.185 -6.919 1.00 0.00 C ATOM 59 O PRO A 5 6.610 0.109 -7.955 1.00 0.00 O ATOM 60 CB PRO A 5 6.930 2.217 -5.826 1.00 0.00 C ATOM 61 CG PRO A 5 7.017 1.885 -4.378 1.00 0.00 C ATOM 62 CD PRO A 5 5.600 1.831 -3.880 1.00 0.00 C ATOM 0 HA PRO A 5 5.114 2.088 -7.092 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.795 1.840 -6.371 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.899 3.295 -5.984 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.521 0.930 -4.226 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.592 2.638 -3.839 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.479 1.087 -3.092 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.283 2.788 -3.466 1.00 0.00 H new ATOM 70 N ASN A 6 5.482 -0.893 -6.293 1.00 0.00 N ATOM 71 CA ASN A 6 5.738 -2.229 -6.817 1.00 0.00 C ATOM 72 C ASN A 6 4.769 -3.250 -6.235 1.00 0.00 C ATOM 73 O ASN A 6 4.365 -3.149 -5.076 1.00 0.00 O ATOM 74 CB ASN A 6 7.178 -2.650 -6.516 1.00 0.00 C ATOM 75 CG ASN A 6 8.161 -2.117 -7.540 1.00 0.00 C ATOM 76 OD1 ASN A 6 8.074 -2.436 -8.726 1.00 0.00 O ATOM 77 ND2 ASN A 6 9.105 -1.302 -7.084 1.00 0.00 N ATOM 0 H ASN A 6 4.931 -0.868 -5.435 1.00 0.00 H new ATOM 0 HA ASN A 6 5.589 -2.196 -7.896 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.459 -2.292 -5.526 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.238 -3.738 -6.490 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.796 -0.913 -7.725 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.139 -1.065 -6.093 1.00 0.00 H new ATOM 84 N THR A 7 4.406 -4.240 -7.045 1.00 0.00 N ATOM 85 CA THR A 7 3.492 -5.288 -6.610 1.00 0.00 C ATOM 86 C THR A 7 4.034 -5.987 -5.369 1.00 0.00 C ATOM 87 O THR A 7 3.272 -6.443 -4.515 1.00 0.00 O ATOM 88 CB THR A 7 3.275 -6.306 -7.731 1.00 0.00 C ATOM 89 OG1 THR A 7 4.442 -7.086 -7.932 1.00 0.00 O ATOM 90 CG2 THR A 7 2.914 -5.670 -9.055 1.00 0.00 C ATOM 0 H THR A 7 4.732 -4.337 -8.007 1.00 0.00 H new ATOM 0 HA THR A 7 2.535 -4.828 -6.363 1.00 0.00 H new ATOM 0 HB THR A 7 2.438 -6.923 -7.404 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.284 -7.732 -8.651 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.774 -6.448 -9.806 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.991 -5.101 -8.946 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.717 -5.003 -9.369 1.00 0.00 H new ATOM 98 N THR A 8 5.359 -6.058 -5.271 1.00 0.00 N ATOM 99 CA THR A 8 6.008 -6.691 -4.130 1.00 0.00 C ATOM 100 C THR A 8 5.561 -6.032 -2.831 1.00 0.00 C ATOM 101 O THR A 8 5.454 -6.687 -1.797 1.00 0.00 O ATOM 102 CB THR A 8 7.529 -6.608 -4.266 1.00 0.00 C ATOM 103 OG1 THR A 8 7.902 -5.487 -5.049 1.00 0.00 O ATOM 104 CG2 THR A 8 8.138 -7.837 -4.906 1.00 0.00 C ATOM 0 H THR A 8 6.003 -5.685 -5.969 1.00 0.00 H new ATOM 0 HA THR A 8 5.716 -7.741 -4.108 1.00 0.00 H new ATOM 0 HB THR A 8 7.907 -6.521 -3.247 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.878 -5.450 -5.123 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.219 -7.714 -4.973 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.909 -8.714 -4.300 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.725 -7.969 -5.906 1.00 0.00 H new ATOM 112 N GLY A 9 5.284 -4.733 -2.900 1.00 0.00 N ATOM 113 CA GLY A 9 4.832 -4.009 -1.729 1.00 0.00 C ATOM 114 C GLY A 9 3.334 -4.128 -1.557 1.00 0.00 C ATOM 115 O GLY A 9 2.837 -4.373 -0.453 1.00 0.00 O ATOM 0 H GLY A 9 5.365 -4.170 -3.747 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.334 -4.396 -0.842 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.108 -2.958 -1.819 1.00 0.00 H new ATOM 119 N ARG A 10 2.613 -3.976 -2.664 1.00 0.00 N ATOM 120 CA ARG A 10 1.160 -4.086 -2.651 1.00 0.00 C ATOM 121 C ARG A 10 0.740 -5.399 -2.005 1.00 0.00 C ATOM 122 O ARG A 10 -0.292 -5.474 -1.348 1.00 0.00 O ATOM 123 CB ARG A 10 0.601 -4.015 -4.075 1.00 0.00 C ATOM 124 CG ARG A 10 0.690 -2.634 -4.701 1.00 0.00 C ATOM 125 CD ARG A 10 -0.145 -1.621 -3.938 1.00 0.00 C ATOM 126 NE ARG A 10 -1.577 -1.892 -4.045 1.00 0.00 N ATOM 127 CZ ARG A 10 -2.494 -1.332 -3.264 1.00 0.00 C ATOM 128 NH1 ARG A 10 -2.131 -0.514 -2.285 1.00 0.00 N ATOM 129 NH2 ARG A 10 -3.776 -1.599 -3.456 1.00 0.00 N ATOM 0 H ARG A 10 3.012 -3.776 -3.581 1.00 0.00 H new ATOM 0 HA ARG A 10 0.760 -3.253 -2.073 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.141 -4.724 -4.703 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.442 -4.331 -4.062 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.730 -2.309 -4.720 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.351 -2.680 -5.736 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.147 -1.630 -2.888 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.063 -0.621 -4.319 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.890 -2.549 -4.760 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.143 -0.312 -2.129 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.839 -0.087 -1.688 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.058 -2.234 -4.203 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.482 -1.170 -2.857 1.00 0.00 H new ATOM 143 N ASN A 11 1.554 -6.429 -2.197 1.00 0.00 N ATOM 144 CA ASN A 11 1.280 -7.739 -1.639 1.00 0.00 C ATOM 145 C ASN A 11 1.216 -7.687 -0.122 1.00 0.00 C ATOM 146 O ASN A 11 0.204 -8.047 0.464 1.00 0.00 O ATOM 147 CB ASN A 11 2.359 -8.722 -2.086 1.00 0.00 C ATOM 148 CG ASN A 11 2.092 -9.294 -3.464 1.00 0.00 C ATOM 149 OD1 ASN A 11 1.019 -9.837 -3.728 1.00 0.00 O ATOM 150 ND2 ASN A 11 3.072 -9.175 -4.353 1.00 0.00 N ATOM 0 H ASN A 11 2.416 -6.377 -2.740 1.00 0.00 H new ATOM 0 HA ASN A 11 0.309 -8.073 -2.004 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.326 -8.219 -2.087 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.424 -9.537 -1.365 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.951 -9.541 -5.297 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.945 -8.717 -4.091 1.00 0.00 H new ATOM 157 N ILE A 12 2.291 -7.239 0.512 1.00 0.00 N ATOM 158 CA ILE A 12 2.319 -7.157 1.967 1.00 0.00 C ATOM 159 C ILE A 12 1.211 -6.256 2.482 1.00 0.00 C ATOM 160 O ILE A 12 0.512 -6.608 3.427 1.00 0.00 O ATOM 161 CB ILE A 12 3.683 -6.654 2.488 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.782 -7.656 2.140 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.635 -6.422 3.993 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.458 -7.371 0.821 1.00 0.00 C ATOM 0 H ILE A 12 3.146 -6.930 0.049 1.00 0.00 H new ATOM 0 HA ILE A 12 2.162 -8.168 2.344 1.00 0.00 H new ATOM 0 HB ILE A 12 3.907 -5.703 2.004 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.531 -7.652 2.932 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.354 -8.658 2.111 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.607 -6.068 4.338 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.875 -5.675 4.222 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.389 -7.356 4.498 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.227 -8.121 0.637 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.720 -7.404 0.019 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.915 -6.382 0.853 1.00 0.00 H new ATOM 176 N TYR A 13 1.045 -5.103 1.856 1.00 0.00 N ATOM 177 CA TYR A 13 0.011 -4.174 2.256 1.00 0.00 C ATOM 178 C TYR A 13 -1.366 -4.803 2.067 1.00 0.00 C ATOM 179 O TYR A 13 -2.260 -4.648 2.904 1.00 0.00 O ATOM 180 CB TYR A 13 0.141 -2.900 1.432 1.00 0.00 C ATOM 181 CG TYR A 13 -0.181 -1.639 2.199 1.00 0.00 C ATOM 182 CD1 TYR A 13 -1.494 -1.218 2.365 1.00 0.00 C ATOM 183 CD2 TYR A 13 0.830 -0.871 2.758 1.00 0.00 C ATOM 184 CE1 TYR A 13 -1.788 -0.065 3.066 1.00 0.00 C ATOM 185 CE2 TYR A 13 0.545 0.281 3.461 1.00 0.00 C ATOM 186 CZ TYR A 13 -0.764 0.681 3.612 1.00 0.00 C ATOM 187 OH TYR A 13 -1.053 1.828 4.313 1.00 0.00 O ATOM 0 H TYR A 13 1.615 -4.791 1.069 1.00 0.00 H new ATOM 0 HA TYR A 13 0.126 -3.930 3.312 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.159 -2.830 1.048 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.522 -2.968 0.569 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.297 -1.801 1.939 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.858 -1.180 2.641 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.814 0.251 3.186 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.344 0.866 3.891 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.380 1.962 5.012 1.00 0.00 H new ATOM 197 N ASN A 14 -1.521 -5.525 0.961 1.00 0.00 N ATOM 198 CA ASN A 14 -2.773 -6.191 0.646 1.00 0.00 C ATOM 199 C ASN A 14 -3.064 -7.308 1.640 1.00 0.00 C ATOM 200 O ASN A 14 -4.092 -7.287 2.321 1.00 0.00 O ATOM 201 CB ASN A 14 -2.728 -6.747 -0.775 1.00 0.00 C ATOM 202 CG ASN A 14 -3.221 -5.748 -1.806 1.00 0.00 C ATOM 203 OD1 ASN A 14 -4.182 -6.010 -2.529 1.00 0.00 O ATOM 204 ND2 ASN A 14 -2.564 -4.594 -1.878 1.00 0.00 N ATOM 0 H ASN A 14 -0.787 -5.662 0.266 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.576 -5.458 0.717 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.705 -7.038 -1.016 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.337 -7.649 -0.828 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.852 -3.885 -2.552 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.772 -4.418 -1.259 1.00 0.00 H new ATOM 211 N THR A 15 -2.162 -8.287 1.735 1.00 0.00 N ATOM 212 CA THR A 15 -2.366 -9.390 2.668 1.00 0.00 C ATOM 213 C THR A 15 -2.460 -8.861 4.091 1.00 0.00 C ATOM 214 O THR A 15 -3.317 -9.283 4.865 1.00 0.00 O ATOM 215 CB THR A 15 -1.255 -10.435 2.559 1.00 0.00 C ATOM 216 OG1 THR A 15 -1.237 -11.270 3.704 1.00 0.00 O ATOM 217 CG2 THR A 15 0.128 -9.842 2.408 1.00 0.00 C ATOM 0 H THR A 15 -1.302 -8.337 1.189 1.00 0.00 H new ATOM 0 HA THR A 15 -3.304 -9.880 2.406 1.00 0.00 H new ATOM 0 HB THR A 15 -1.488 -10.999 1.656 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.521 -11.933 3.614 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.862 -10.644 2.337 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.166 -9.234 1.504 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.354 -9.220 3.274 1.00 0.00 H new ATOM 225 N CYS A 16 -1.593 -7.909 4.422 1.00 0.00 N ATOM 226 CA CYS A 16 -1.607 -7.300 5.744 1.00 0.00 C ATOM 227 C CYS A 16 -3.027 -6.865 6.084 1.00 0.00 C ATOM 228 O CYS A 16 -3.593 -7.276 7.097 1.00 0.00 O ATOM 229 CB CYS A 16 -0.654 -6.103 5.767 1.00 0.00 C ATOM 230 SG CYS A 16 -0.946 -4.911 7.113 1.00 0.00 S ATOM 0 H CYS A 16 -0.876 -7.545 3.795 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.274 -8.022 6.489 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.368 -6.473 5.845 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.731 -5.578 4.815 1.00 0.00 H new ATOM 235 N ARG A 17 -3.605 -6.048 5.209 1.00 0.00 N ATOM 236 CA ARG A 17 -4.967 -5.574 5.395 1.00 0.00 C ATOM 237 C ARG A 17 -5.933 -6.752 5.456 1.00 0.00 C ATOM 238 O ARG A 17 -6.931 -6.717 6.175 1.00 0.00 O ATOM 239 CB ARG A 17 -5.359 -4.640 4.250 1.00 0.00 C ATOM 240 CG ARG A 17 -5.361 -3.169 4.635 1.00 0.00 C ATOM 241 CD ARG A 17 -6.754 -2.694 5.011 1.00 0.00 C ATOM 242 NE ARG A 17 -7.710 -2.883 3.923 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.955 -2.413 3.940 1.00 0.00 C ATOM 244 NH1 ARG A 17 -9.398 -1.726 4.986 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.760 -2.629 2.908 1.00 0.00 N ATOM 0 H ARG A 17 -3.149 -5.702 4.365 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.019 -5.026 6.336 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.669 -4.788 3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.352 -4.914 3.893 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.683 -3.010 5.473 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.985 -2.574 3.803 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.096 -3.237 5.892 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.716 -1.639 5.281 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.406 -3.406 3.102 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.783 -1.556 5.782 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.353 -1.368 4.994 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.425 -3.155 2.101 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.714 -2.269 2.921 1.00 0.00 H new ATOM 259 N LEU A 18 -5.624 -7.797 4.692 1.00 0.00 N ATOM 260 CA LEU A 18 -6.457 -8.988 4.652 1.00 0.00 C ATOM 261 C LEU A 18 -6.542 -9.637 6.030 1.00 0.00 C ATOM 262 O LEU A 18 -7.497 -10.352 6.334 1.00 0.00 O ATOM 263 CB LEU A 18 -5.905 -9.977 3.607 1.00 0.00 C ATOM 264 CG LEU A 18 -5.242 -11.236 4.166 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.288 -12.206 4.699 1.00 0.00 C ATOM 266 CD2 LEU A 18 -4.382 -11.908 3.103 1.00 0.00 C ATOM 0 H LEU A 18 -4.800 -7.839 4.092 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.467 -8.702 4.360 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.723 -10.280 2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.179 -9.452 2.986 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.597 -10.941 4.994 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.794 -13.095 5.092 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.857 -11.726 5.495 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.963 -12.493 3.892 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.919 -12.802 3.521 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.005 -12.186 2.253 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.606 -11.218 2.773 1.00 0.00 H new ATOM 278 N GLY A 19 -5.539 -9.380 6.860 1.00 0.00 N ATOM 279 CA GLY A 19 -5.521 -9.942 8.193 1.00 0.00 C ATOM 280 C GLY A 19 -5.835 -8.912 9.257 1.00 0.00 C ATOM 281 O GLY A 19 -5.492 -9.095 10.425 1.00 0.00 O ATOM 0 H GLY A 19 -4.738 -8.792 6.632 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.246 -10.754 8.252 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.540 -10.375 8.389 1.00 0.00 H new ATOM 285 N GLY A 20 -6.484 -7.823 8.854 1.00 0.00 N ATOM 286 CA GLY A 20 -6.822 -6.780 9.800 1.00 0.00 C ATOM 287 C GLY A 20 -5.590 -6.096 10.353 1.00 0.00 C ATOM 288 O GLY A 20 -5.355 -6.098 11.561 1.00 0.00 O ATOM 0 H GLY A 20 -6.780 -7.647 7.894 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.459 -6.042 9.313 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.399 -7.207 10.620 1.00 0.00 H new ATOM 292 N GLY A 21 -4.803 -5.508 9.461 1.00 0.00 N ATOM 293 CA GLY A 21 -3.597 -4.823 9.864 1.00 0.00 C ATOM 294 C GLY A 21 -3.574 -3.392 9.378 1.00 0.00 C ATOM 295 O GLY A 21 -3.656 -3.131 8.178 1.00 0.00 O ATOM 0 H GLY A 21 -4.984 -5.496 8.457 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.516 -4.839 10.951 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.729 -5.354 9.472 1.00 0.00 H new ATOM 299 N SER A 22 -3.473 -2.470 10.322 1.00 0.00 N ATOM 300 CA SER A 22 -3.446 -1.038 10.020 1.00 0.00 C ATOM 301 C SER A 22 -2.616 -0.745 8.774 1.00 0.00 C ATOM 302 O SER A 22 -1.746 -1.528 8.395 1.00 0.00 O ATOM 303 CB SER A 22 -2.889 -0.253 11.209 1.00 0.00 C ATOM 304 OG SER A 22 -2.930 -1.027 12.397 1.00 0.00 O ATOM 0 H SER A 22 -3.407 -2.686 11.317 1.00 0.00 H new ATOM 0 HA SER A 22 -4.472 -0.723 9.828 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.862 0.046 11.002 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.466 0.662 11.347 1.00 0.00 H new ATOM 0 HG SER A 22 -2.567 -0.503 13.141 1.00 0.00 H new ATOM 310 N ARG A 23 -2.900 0.384 8.142 1.00 0.00 N ATOM 311 CA ARG A 23 -2.194 0.789 6.939 1.00 0.00 C ATOM 312 C ARG A 23 -0.716 1.020 7.223 1.00 0.00 C ATOM 313 O ARG A 23 0.143 0.715 6.397 1.00 0.00 O ATOM 314 CB ARG A 23 -2.831 2.059 6.372 1.00 0.00 C ATOM 315 CG ARG A 23 -3.660 1.819 5.120 1.00 0.00 C ATOM 316 CD ARG A 23 -5.095 2.290 5.299 1.00 0.00 C ATOM 317 NE ARG A 23 -5.684 1.789 6.539 1.00 0.00 N ATOM 318 CZ ARG A 23 -6.847 2.209 7.030 1.00 0.00 C ATOM 319 NH1 ARG A 23 -7.549 3.139 6.392 1.00 0.00 N ATOM 320 NH2 ARG A 23 -7.311 1.700 8.164 1.00 0.00 N ATOM 0 H ARG A 23 -3.620 1.039 8.446 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.272 -0.013 6.205 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.465 2.510 7.136 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.045 2.779 6.144 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.207 2.342 4.278 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.653 0.757 4.877 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.122 3.380 5.299 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.695 1.957 4.452 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.173 1.075 7.059 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.197 3.535 5.520 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.440 3.457 6.774 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.776 0.987 8.659 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.203 2.022 8.540 1.00 0.00 H new ATOM 334 N GLU A 24 -0.437 1.566 8.394 1.00 0.00 N ATOM 335 CA GLU A 24 0.932 1.855 8.805 1.00 0.00 C ATOM 336 C GLU A 24 1.710 0.578 9.104 1.00 0.00 C ATOM 337 O GLU A 24 2.899 0.480 8.800 1.00 0.00 O ATOM 338 CB GLU A 24 0.929 2.774 10.027 1.00 0.00 C ATOM 339 CG GLU A 24 -0.250 3.732 10.057 1.00 0.00 C ATOM 340 CD GLU A 24 -0.015 4.924 10.963 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.287 4.712 12.156 1.00 0.00 O ATOM 342 OE2 GLU A 24 -0.135 6.070 10.480 1.00 0.00 O ATOM 0 H GLU A 24 -1.144 1.821 9.084 1.00 0.00 H new ATOM 0 HA GLU A 24 1.431 2.359 7.978 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.916 2.165 10.931 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.855 3.348 10.043 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.452 4.084 9.045 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.139 3.197 10.391 1.00 0.00 H new ATOM 349 N ARG A 25 1.037 -0.399 9.705 1.00 0.00 N ATOM 350 CA ARG A 25 1.677 -1.665 10.045 1.00 0.00 C ATOM 351 C ARG A 25 2.317 -2.293 8.814 1.00 0.00 C ATOM 352 O ARG A 25 3.478 -2.704 8.843 1.00 0.00 O ATOM 353 CB ARG A 25 0.659 -2.630 10.655 1.00 0.00 C ATOM 354 CG ARG A 25 1.279 -3.662 11.583 1.00 0.00 C ATOM 355 CD ARG A 25 0.247 -4.668 12.066 1.00 0.00 C ATOM 356 NE ARG A 25 0.473 -5.061 13.455 1.00 0.00 N ATOM 357 CZ ARG A 25 0.213 -4.276 14.499 1.00 0.00 C ATOM 358 NH1 ARG A 25 -0.280 -3.058 14.315 1.00 0.00 N ATOM 359 NH2 ARG A 25 0.447 -4.712 15.729 1.00 0.00 N ATOM 0 H ARG A 25 0.053 -0.339 9.966 1.00 0.00 H new ATOM 0 HA ARG A 25 2.458 -1.465 10.779 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.086 -2.058 11.208 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.133 -3.146 9.852 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.082 -4.184 11.063 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.728 -3.159 12.440 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.750 -4.239 11.968 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.277 -5.552 11.430 1.00 0.00 H new ATOM 0 HE ARG A 25 0.852 -5.991 13.636 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.462 -2.719 13.370 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.477 -2.461 15.118 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.826 -5.648 15.875 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.248 -4.112 16.529 1.00 0.00 H new ATOM 373 N CYS A 26 1.556 -2.355 7.729 1.00 0.00 N ATOM 374 CA CYS A 26 2.055 -2.922 6.480 1.00 0.00 C ATOM 375 C CYS A 26 3.093 -1.996 5.863 1.00 0.00 C ATOM 376 O CYS A 26 4.093 -2.447 5.305 1.00 0.00 O ATOM 377 CB CYS A 26 0.922 -3.182 5.475 1.00 0.00 C ATOM 378 SG CYS A 26 -0.764 -3.124 6.172 1.00 0.00 S ATOM 0 H CYS A 26 0.593 -2.021 7.687 1.00 0.00 H new ATOM 0 HA CYS A 26 2.515 -3.881 6.716 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.992 -2.446 4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.077 -4.161 5.022 1.00 0.00 H new ATOM 383 N ALA A 27 2.851 -0.692 5.975 1.00 0.00 N ATOM 384 CA ALA A 27 3.766 0.306 5.437 1.00 0.00 C ATOM 385 C ALA A 27 5.183 0.068 5.946 1.00 0.00 C ATOM 386 O ALA A 27 6.144 0.109 5.178 1.00 0.00 O ATOM 387 CB ALA A 27 3.297 1.706 5.802 1.00 0.00 C ATOM 0 H ALA A 27 2.027 -0.304 6.434 1.00 0.00 H new ATOM 0 HA ALA A 27 3.774 0.215 4.351 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.991 2.440 5.393 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.303 1.876 5.388 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.260 1.806 6.887 1.00 0.00 H new ATOM 393 N SER A 28 5.302 -0.192 7.244 1.00 0.00 N ATOM 394 CA SER A 28 6.599 -0.450 7.852 1.00 0.00 C ATOM 395 C SER A 28 7.194 -1.745 7.309 1.00 0.00 C ATOM 396 O SER A 28 8.413 -1.897 7.235 1.00 0.00 O ATOM 397 CB SER A 28 6.466 -0.534 9.375 1.00 0.00 C ATOM 398 OG SER A 28 5.657 -1.631 9.757 1.00 0.00 O ATOM 0 H SER A 28 4.516 -0.229 7.893 1.00 0.00 H new ATOM 0 HA SER A 28 7.266 0.375 7.601 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.454 -0.633 9.824 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.034 0.391 9.757 1.00 0.00 H new ATOM 0 HG SER A 28 5.006 -1.820 9.049 1.00 0.00 H new ATOM 404 N LEU A 29 6.321 -2.671 6.924 1.00 0.00 N ATOM 405 CA LEU A 29 6.751 -3.954 6.380 1.00 0.00 C ATOM 406 C LEU A 29 7.367 -3.775 4.997 1.00 0.00 C ATOM 407 O LEU A 29 8.547 -4.062 4.789 1.00 0.00 O ATOM 408 CB LEU A 29 5.565 -4.918 6.302 1.00 0.00 C ATOM 409 CG LEU A 29 5.893 -6.378 6.617 1.00 0.00 C ATOM 410 CD1 LEU A 29 6.805 -6.963 5.549 1.00 0.00 C ATOM 411 CD2 LEU A 29 6.532 -6.496 7.991 1.00 0.00 C ATOM 0 H LEU A 29 5.309 -2.556 6.979 1.00 0.00 H new ATOM 0 HA LEU A 29 7.507 -4.371 7.045 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.794 -4.578 6.994 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.140 -4.866 5.300 1.00 0.00 H new ATOM 0 HG LEU A 29 4.963 -6.947 6.622 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.028 -8.002 5.790 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.309 -6.914 4.580 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.733 -6.393 5.511 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.759 -7.542 8.198 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.453 -5.913 8.015 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.843 -6.117 8.746 1.00 0.00 H new ATOM 423 N SER A 30 6.560 -3.299 4.055 1.00 0.00 N ATOM 424 CA SER A 30 7.023 -3.081 2.690 1.00 0.00 C ATOM 425 C SER A 30 7.500 -1.644 2.500 1.00 0.00 C ATOM 426 O SER A 30 8.699 -1.390 2.377 1.00 0.00 O ATOM 427 CB SER A 30 5.908 -3.402 1.694 1.00 0.00 C ATOM 428 OG SER A 30 6.012 -4.735 1.230 1.00 0.00 O ATOM 0 H SER A 30 5.582 -3.057 4.212 1.00 0.00 H new ATOM 0 HA SER A 30 7.865 -3.749 2.506 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.938 -3.253 2.168 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.960 -2.714 0.850 1.00 0.00 H new ATOM 0 HG SER A 30 6.900 -4.878 0.841 1.00 0.00 H new ATOM 434 N GLY A 31 6.557 -0.707 2.481 1.00 0.00 N ATOM 435 CA GLY A 31 6.909 0.690 2.310 1.00 0.00 C ATOM 436 C GLY A 31 6.019 1.404 1.312 1.00 0.00 C ATOM 437 O GLY A 31 6.493 2.216 0.517 1.00 0.00 O ATOM 0 H GLY A 31 5.558 -0.890 2.581 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.845 1.196 3.273 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.946 0.761 1.981 1.00 0.00 H new ATOM 441 N CYS A 32 4.727 1.106 1.355 1.00 0.00 N ATOM 442 CA CYS A 32 3.768 1.724 0.454 1.00 0.00 C ATOM 443 C CYS A 32 3.472 3.159 0.882 1.00 0.00 C ATOM 444 O CYS A 32 4.108 3.688 1.793 1.00 0.00 O ATOM 445 CB CYS A 32 2.478 0.906 0.430 1.00 0.00 C ATOM 446 SG CYS A 32 2.677 -0.790 -0.208 1.00 0.00 S ATOM 0 H CYS A 32 4.319 0.437 2.008 1.00 0.00 H new ATOM 0 HA CYS A 32 4.197 1.747 -0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.074 0.856 1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.742 1.428 -0.182 1.00 0.00 H new ATOM 451 N LYS A 33 2.505 3.785 0.217 1.00 0.00 N ATOM 452 CA LYS A 33 2.129 5.159 0.531 1.00 0.00 C ATOM 453 C LYS A 33 0.611 5.316 0.558 1.00 0.00 C ATOM 454 O LYS A 33 -0.111 4.587 -0.123 1.00 0.00 O ATOM 455 CB LYS A 33 2.739 6.121 -0.492 1.00 0.00 C ATOM 456 CG LYS A 33 3.891 6.945 0.059 1.00 0.00 C ATOM 457 CD LYS A 33 3.454 7.794 1.242 1.00 0.00 C ATOM 458 CE LYS A 33 3.904 7.188 2.561 1.00 0.00 C ATOM 459 NZ LYS A 33 4.325 8.230 3.538 1.00 0.00 N ATOM 0 H LYS A 33 1.969 3.363 -0.541 1.00 0.00 H new ATOM 0 HA LYS A 33 2.516 5.400 1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.090 5.550 -1.351 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.962 6.794 -0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.700 6.282 0.365 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.287 7.589 -0.726 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.867 8.798 1.142 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.369 7.894 1.238 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.091 6.600 2.986 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.733 6.503 2.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.624 7.775 4.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.118 8.775 3.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.527 8.869 3.730 1.00 0.00 H new ATOM 473 N ILE A 34 0.135 6.272 1.349 1.00 0.00 N ATOM 474 CA ILE A 34 -1.294 6.527 1.468 1.00 0.00 C ATOM 475 C ILE A 34 -1.722 7.689 0.579 1.00 0.00 C ATOM 476 O ILE A 34 -1.219 8.804 0.713 1.00 0.00 O ATOM 477 CB ILE A 34 -1.694 6.842 2.923 1.00 0.00 C ATOM 478 CG1 ILE A 34 -1.002 5.881 3.890 1.00 0.00 C ATOM 479 CG2 ILE A 34 -3.205 6.767 3.084 1.00 0.00 C ATOM 480 CD1 ILE A 34 -1.276 4.423 3.591 1.00 0.00 C ATOM 0 H ILE A 34 0.720 6.884 1.918 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.801 5.617 1.147 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.371 7.856 3.159 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.073 6.055 3.855 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.328 6.103 4.906 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.472 6.992 4.116 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.678 7.491 2.421 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.549 5.764 2.830 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.754 3.799 4.316 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.348 4.234 3.654 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.924 4.185 2.587 1.00 0.00 H new ATOM 492 N ILE A 35 -2.654 7.422 -0.330 1.00 0.00 N ATOM 493 CA ILE A 35 -3.146 8.451 -1.241 1.00 0.00 C ATOM 494 C ILE A 35 -4.676 8.425 -1.319 1.00 0.00 C ATOM 495 O ILE A 35 -5.342 7.992 -0.379 1.00 0.00 O ATOM 496 CB ILE A 35 -2.546 8.292 -2.658 1.00 0.00 C ATOM 497 CG1 ILE A 35 -1.252 7.471 -2.609 1.00 0.00 C ATOM 498 CG2 ILE A 35 -2.287 9.663 -3.272 1.00 0.00 C ATOM 499 CD1 ILE A 35 -0.476 7.475 -3.909 1.00 0.00 C ATOM 0 H ILE A 35 -3.083 6.505 -0.456 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.827 9.413 -0.841 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.263 7.758 -3.282 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.615 7.861 -1.815 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.496 6.442 -2.345 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.865 9.541 -4.269 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.225 10.214 -3.340 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.586 10.215 -2.646 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.426 6.873 -3.796 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.094 7.057 -4.703 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.200 8.498 -4.165 1.00 0.00 H new ATOM 511 N SER A 36 -5.230 8.891 -2.438 1.00 0.00 N ATOM 512 CA SER A 36 -6.674 8.918 -2.624 1.00 0.00 C ATOM 513 C SER A 36 -7.030 8.653 -4.081 1.00 0.00 C ATOM 514 O SER A 36 -6.275 9.004 -4.987 1.00 0.00 O ATOM 515 CB SER A 36 -7.242 10.269 -2.184 1.00 0.00 C ATOM 516 OG SER A 36 -6.762 10.632 -0.901 1.00 0.00 O ATOM 0 H SER A 36 -4.697 9.255 -3.228 1.00 0.00 H new ATOM 0 HA SER A 36 -7.114 8.133 -2.009 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.967 11.036 -2.909 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.331 10.221 -2.168 1.00 0.00 H new ATOM 0 HG SER A 36 -7.139 11.499 -0.644 1.00 0.00 H new ATOM 522 N ALA A 37 -8.179 8.022 -4.301 1.00 0.00 N ATOM 523 CA ALA A 37 -8.631 7.698 -5.651 1.00 0.00 C ATOM 524 C ALA A 37 -7.841 6.527 -6.235 1.00 0.00 C ATOM 525 O ALA A 37 -8.063 6.131 -7.379 1.00 0.00 O ATOM 526 CB ALA A 37 -8.523 8.916 -6.559 1.00 0.00 C ATOM 0 H ALA A 37 -8.815 7.724 -3.561 1.00 0.00 H new ATOM 0 HA ALA A 37 -9.678 7.400 -5.588 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.864 8.655 -7.561 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.142 9.721 -6.163 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.485 9.245 -6.604 1.00 0.00 H new ATOM 532 N SER A 38 -6.922 5.970 -5.443 1.00 0.00 N ATOM 533 CA SER A 38 -6.102 4.838 -5.875 1.00 0.00 C ATOM 534 C SER A 38 -4.987 5.276 -6.822 1.00 0.00 C ATOM 535 O SER A 38 -3.819 4.956 -6.600 1.00 0.00 O ATOM 536 CB SER A 38 -6.967 3.765 -6.545 1.00 0.00 C ATOM 537 OG SER A 38 -6.845 2.522 -5.876 1.00 0.00 O ATOM 0 H SER A 38 -6.727 6.288 -4.494 1.00 0.00 H new ATOM 0 HA SER A 38 -5.640 4.416 -4.983 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.010 4.081 -6.544 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.669 3.652 -7.587 1.00 0.00 H new ATOM 0 HG SER A 38 -7.681 2.019 -5.965 1.00 0.00 H new ATOM 543 N THR A 39 -5.351 6.000 -7.881 1.00 0.00 N ATOM 544 CA THR A 39 -4.377 6.473 -8.865 1.00 0.00 C ATOM 545 C THR A 39 -3.101 6.971 -8.190 1.00 0.00 C ATOM 546 O THR A 39 -3.148 7.809 -7.289 1.00 0.00 O ATOM 547 CB THR A 39 -4.984 7.588 -9.714 1.00 0.00 C ATOM 548 OG1 THR A 39 -6.346 7.322 -9.995 1.00 0.00 O ATOM 549 CG2 THR A 39 -4.274 7.788 -11.036 1.00 0.00 C ATOM 0 H THR A 39 -6.314 6.272 -8.079 1.00 0.00 H new ATOM 0 HA THR A 39 -4.116 5.631 -9.507 1.00 0.00 H new ATOM 0 HB THR A 39 -4.874 8.495 -9.119 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.716 8.049 -10.538 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.756 8.594 -11.589 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.231 8.046 -10.853 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.324 6.868 -11.619 1.00 0.00 H new ATOM 557 N CYS A 40 -1.966 6.441 -8.627 1.00 0.00 N ATOM 558 CA CYS A 40 -0.677 6.821 -8.063 1.00 0.00 C ATOM 559 C CYS A 40 -0.105 8.049 -8.778 1.00 0.00 C ATOM 560 O CYS A 40 0.032 8.057 -10.001 1.00 0.00 O ATOM 561 CB CYS A 40 0.293 5.642 -8.143 1.00 0.00 C ATOM 562 SG CYS A 40 -0.126 4.277 -7.010 1.00 0.00 S ATOM 0 H CYS A 40 -1.912 5.746 -9.371 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.820 7.087 -7.016 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.309 5.263 -9.165 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.300 5.994 -7.918 1.00 0.00 H new ATOM 567 N PRO A 41 0.216 9.114 -8.016 1.00 0.00 N ATOM 568 CA PRO A 41 0.754 10.364 -8.575 1.00 0.00 C ATOM 569 C PRO A 41 2.114 10.194 -9.254 1.00 0.00 C ATOM 570 O PRO A 41 2.205 10.205 -10.481 1.00 0.00 O ATOM 571 CB PRO A 41 0.883 11.282 -7.352 1.00 0.00 C ATOM 572 CG PRO A 41 0.914 10.365 -6.179 1.00 0.00 C ATOM 573 CD PRO A 41 0.062 9.190 -6.554 1.00 0.00 C ATOM 0 HA PRO A 41 0.104 10.752 -9.359 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.790 11.884 -7.405 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.044 11.974 -7.289 1.00 0.00 H new ATOM 0 HG2 PRO A 41 1.934 10.052 -5.954 1.00 0.00 H new ATOM 0 HG3 PRO A 41 0.528 10.859 -5.287 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.400 8.276 -6.066 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.979 9.339 -6.266 1.00 0.00 H new ATOM 581 N SER A 42 3.169 10.056 -8.448 1.00 0.00 N ATOM 582 CA SER A 42 4.529 9.905 -8.966 1.00 0.00 C ATOM 583 C SER A 42 4.569 9.003 -10.198 1.00 0.00 C ATOM 584 O SER A 42 4.558 9.487 -11.330 1.00 0.00 O ATOM 585 CB SER A 42 5.450 9.348 -7.876 1.00 0.00 C ATOM 586 OG SER A 42 6.078 10.394 -7.155 1.00 0.00 O ATOM 0 H SER A 42 3.106 10.046 -7.430 1.00 0.00 H new ATOM 0 HA SER A 42 4.880 10.892 -9.267 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.874 8.726 -7.192 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.208 8.708 -8.328 1.00 0.00 H new ATOM 0 HG SER A 42 6.659 10.012 -6.464 1.00 0.00 H new ATOM 592 N ASP A 43 4.615 7.695 -9.977 1.00 0.00 N ATOM 593 CA ASP A 43 4.655 6.742 -11.078 1.00 0.00 C ATOM 594 C ASP A 43 4.600 5.308 -10.565 1.00 0.00 C ATOM 595 O ASP A 43 5.188 4.406 -11.162 1.00 0.00 O ATOM 596 CB ASP A 43 5.922 6.948 -11.911 1.00 0.00 C ATOM 597 CG ASP A 43 5.748 6.498 -13.349 1.00 0.00 C ATOM 598 OD1 ASP A 43 4.914 5.600 -13.593 1.00 0.00 O ATOM 599 OD2 ASP A 43 6.444 7.044 -14.229 1.00 0.00 O ATOM 0 H ASP A 43 4.625 7.272 -9.049 1.00 0.00 H new ATOM 0 HA ASP A 43 3.781 6.916 -11.705 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.197 8.003 -11.894 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.745 6.396 -11.458 1.00 0.00 H new ATOM 604 N TYR A 44 3.889 5.098 -9.462 1.00 0.00 N ATOM 605 CA TYR A 44 3.763 3.766 -8.889 1.00 0.00 C ATOM 606 C TYR A 44 2.746 2.944 -9.683 1.00 0.00 C ATOM 607 O TYR A 44 1.793 3.493 -10.235 1.00 0.00 O ATOM 608 CB TYR A 44 3.352 3.850 -7.416 1.00 0.00 C ATOM 609 CG TYR A 44 4.377 4.511 -6.513 1.00 0.00 C ATOM 610 CD1 TYR A 44 5.527 5.106 -7.027 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.188 4.542 -5.135 1.00 0.00 C ATOM 612 CE1 TYR A 44 6.453 5.708 -6.196 1.00 0.00 C ATOM 613 CE2 TYR A 44 5.110 5.142 -4.299 1.00 0.00 C ATOM 614 CZ TYR A 44 6.240 5.723 -4.834 1.00 0.00 C ATOM 615 OH TYR A 44 7.159 6.322 -4.004 1.00 0.00 O ATOM 0 H TYR A 44 3.395 5.829 -8.951 1.00 0.00 H new ATOM 0 HA TYR A 44 4.732 3.271 -8.945 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.414 4.401 -7.344 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.158 2.842 -7.048 1.00 0.00 H new ATOM 0 HD1 TYR A 44 5.698 5.097 -8.093 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.304 4.089 -4.711 1.00 0.00 H new ATOM 0 HE1 TYR A 44 7.339 6.164 -6.612 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.946 5.156 -3.232 1.00 0.00 H new ATOM 0 HH TYR A 44 6.858 6.246 -3.074 1.00 0.00 H new ATOM 625 N PRO A 45 2.949 1.619 -9.772 1.00 0.00 N ATOM 626 CA PRO A 45 2.058 0.730 -10.530 1.00 0.00 C ATOM 627 C PRO A 45 0.636 0.670 -9.978 1.00 0.00 C ATOM 628 O PRO A 45 -0.309 0.414 -10.724 1.00 0.00 O ATOM 629 CB PRO A 45 2.728 -0.645 -10.419 1.00 0.00 C ATOM 630 CG PRO A 45 4.130 -0.367 -9.999 1.00 0.00 C ATOM 631 CD PRO A 45 4.071 0.883 -9.172 1.00 0.00 C ATOM 0 HA PRO A 45 1.938 1.086 -11.553 1.00 0.00 H new ATOM 0 HB2 PRO A 45 2.217 -1.274 -9.690 1.00 0.00 H new ATOM 0 HB3 PRO A 45 2.700 -1.174 -11.372 1.00 0.00 H new ATOM 0 HG2 PRO A 45 4.537 -1.198 -9.423 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.778 -0.232 -10.865 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.894 0.663 -8.119 1.00 0.00 H new ATOM 0 HD3 PRO A 45 5.001 1.449 -9.227 1.00 0.00 H new ATOM 639 N LYS A 46 0.480 0.895 -8.680 1.00 0.00 N ATOM 640 CA LYS A 46 -0.840 0.846 -8.066 1.00 0.00 C ATOM 641 C LYS A 46 -1.697 2.024 -8.517 1.00 0.00 C ATOM 642 O LYS A 46 -2.860 2.115 -8.072 1.00 0.00 O ATOM 643 CB LYS A 46 -0.721 0.836 -6.546 1.00 0.00 C ATOM 644 CG LYS A 46 -2.057 0.787 -5.818 1.00 0.00 C ATOM 645 CD LYS A 46 -2.985 -0.268 -6.405 1.00 0.00 C ATOM 646 CE LYS A 46 -4.385 -0.161 -5.824 1.00 0.00 C ATOM 647 NZ LYS A 46 -5.295 0.620 -6.708 1.00 0.00 N ATOM 648 OXT LYS A 46 -1.199 2.846 -9.316 1.00 0.00 O ATOM 0 H LYS A 46 1.242 1.111 -8.038 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.326 -0.075 -8.388 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.124 -0.024 -6.245 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.179 1.727 -6.229 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.888 0.575 -4.762 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.537 1.764 -5.874 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.029 -0.154 -7.488 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.582 -1.261 -6.206 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.793 -1.160 -5.675 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.336 0.313 -4.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.807 1.326 -6.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.737 1.102 -7.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.977 -0.023 -7.159 1.00 0.00 H new TER 662 LYS A 46