USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 303 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 5 ASN : amide:sc=-0.00211 K(o=-1.1,f=-7.1!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -129:sc= -1.07 (180deg=-3.24!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.228 K(o=0.23,f=-4.5!) USER MOD Single : A 19 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000257) USER MOD Single : A 20 LYS NZ :NH3+ 171:sc=-0.00237 (180deg=-0.14) USER MOD Single : A 23 MET CE :methyl -167:sc= 0 (180deg=-0.104) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 177:sc= 0 (180deg=-0.00709) USER MOD Single : A 30 ASN : amide:sc= -0.181 K(o=-0.18,f=-1.6) USER MOD Single : A 34 HIS :FLIP no HD1:sc= -0.0469 F(o=-0.7,f=-0.047) USER MOD Single : A 36 THR OG1 : rot 30:sc= 0.743 USER MOD Single : A 38 LYS NZ :NH3+ -168:sc= -0.126 (180deg=-0.352) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.376 -7.567 2.089 1.00 0.00 N ATOM 11 CA VAL A 2 3.692 -8.019 0.877 1.00 0.00 C ATOM 12 C VAL A 2 3.873 -6.924 -0.152 1.00 0.00 C ATOM 13 O VAL A 2 3.260 -5.880 0.011 1.00 0.00 O ATOM 14 CB VAL A 2 2.192 -8.299 1.180 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.400 -8.584 -0.127 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.066 -9.506 2.152 1.00 0.00 C ATOM 0 HA VAL A 2 4.106 -8.954 0.500 1.00 0.00 H new ATOM 0 HB VAL A 2 1.766 -7.411 1.647 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.355 -8.776 0.115 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.466 -7.720 -0.788 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.823 -9.456 -0.626 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.013 -9.697 2.360 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.512 -10.389 1.695 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.585 -9.279 3.083 1.00 0.00 H new ATOM 26 N ILE A 3 4.704 -7.129 -1.201 1.00 0.00 N ATOM 27 CA ILE A 3 4.906 -6.083 -2.202 1.00 0.00 C ATOM 28 C ILE A 3 3.795 -6.253 -3.217 1.00 0.00 C ATOM 29 O ILE A 3 3.430 -7.394 -3.446 1.00 0.00 O ATOM 30 CB ILE A 3 6.308 -6.203 -2.880 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.438 -6.164 -1.804 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.494 -5.088 -3.948 1.00 0.00 C ATOM 33 CD1 ILE A 3 8.864 -6.403 -2.369 1.00 0.00 C ATOM 0 H ILE A 3 5.228 -7.989 -1.365 1.00 0.00 H new ATOM 0 HA ILE A 3 4.878 -5.094 -1.744 1.00 0.00 H new ATOM 0 HB ILE A 3 6.371 -7.163 -3.392 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.415 -5.196 -1.304 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.229 -6.919 -1.046 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.476 -5.187 -4.410 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.722 -5.183 -4.712 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.414 -4.111 -3.472 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.589 -6.360 -1.556 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.908 -7.384 -2.843 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.097 -5.634 -3.105 1.00 0.00 H new ATOM 45 N ILE A 4 3.264 -5.170 -3.829 1.00 0.00 N ATOM 46 CA ILE A 4 2.277 -5.306 -4.900 1.00 0.00 C ATOM 47 C ILE A 4 2.748 -4.479 -6.073 1.00 0.00 C ATOM 48 O ILE A 4 3.266 -3.397 -5.834 1.00 0.00 O ATOM 49 CB ILE A 4 0.832 -4.945 -4.441 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.673 -3.431 -4.100 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.441 -5.836 -3.232 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.777 -3.034 -3.707 1.00 0.00 C ATOM 0 H ILE A 4 3.505 -4.207 -3.596 1.00 0.00 H new ATOM 0 HA ILE A 4 2.206 -6.352 -5.200 1.00 0.00 H new ATOM 0 HB ILE A 4 0.154 -5.140 -5.272 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.345 -3.179 -3.280 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.983 -2.838 -4.961 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.569 -5.587 -2.908 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.479 -6.885 -3.526 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.138 -5.663 -2.412 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.814 -1.968 -3.483 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.452 -3.255 -4.534 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.084 -3.600 -2.828 1.00 0.00 H new ATOM 64 N ASN A 5 2.602 -4.972 -7.330 1.00 0.00 N ATOM 65 CA ASN A 5 3.181 -4.271 -8.478 1.00 0.00 C ATOM 66 C ASN A 5 2.079 -3.564 -9.229 1.00 0.00 C ATOM 67 O ASN A 5 1.773 -3.971 -10.339 1.00 0.00 O ATOM 68 CB ASN A 5 3.927 -5.323 -9.352 1.00 0.00 C ATOM 69 CG ASN A 5 4.995 -6.047 -8.560 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.216 -5.724 -7.403 1.00 0.00 O ATOM 71 ND2 ASN A 5 5.683 -7.040 -9.163 1.00 0.00 N ATOM 0 H ASN A 5 2.100 -5.830 -7.559 1.00 0.00 H new ATOM 0 HA ASN A 5 3.899 -3.510 -8.173 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.211 -6.045 -9.744 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.382 -4.828 -10.210 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.409 -7.542 -8.651 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.477 -7.289 -10.131 1.00 0.00 H new ATOM 78 N VAL A 6 1.475 -2.500 -8.645 1.00 0.00 N ATOM 79 CA VAL A 6 0.364 -1.804 -9.307 1.00 0.00 C ATOM 80 C VAL A 6 0.801 -0.412 -9.700 1.00 0.00 C ATOM 81 O VAL A 6 1.575 0.158 -8.948 1.00 0.00 O ATOM 82 CB VAL A 6 -0.860 -1.750 -8.346 1.00 0.00 C ATOM 83 CG1 VAL A 6 -2.070 -1.019 -8.992 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.265 -3.190 -7.920 1.00 0.00 C ATOM 0 H VAL A 6 1.737 -2.118 -7.736 1.00 0.00 H new ATOM 0 HA VAL A 6 0.074 -2.342 -10.209 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.566 -1.180 -7.464 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.903 -1.003 -8.289 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.786 0.003 -9.242 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.370 -1.544 -9.899 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.122 -3.143 -7.248 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.529 -3.770 -8.804 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.429 -3.667 -7.409 1.00 0.00 H new ATOM 94 N LYS A 7 0.333 0.163 -10.839 1.00 0.00 N ATOM 95 CA LYS A 7 0.703 1.542 -11.159 1.00 0.00 C ATOM 96 C LYS A 7 -0.025 2.369 -10.126 1.00 0.00 C ATOM 97 O LYS A 7 -1.144 2.786 -10.378 1.00 0.00 O ATOM 98 CB LYS A 7 0.358 1.963 -12.619 1.00 0.00 C ATOM 99 CG LYS A 7 1.072 3.272 -13.081 1.00 0.00 C ATOM 100 CD LYS A 7 0.656 4.589 -12.360 1.00 0.00 C ATOM 101 CE LYS A 7 -0.799 5.065 -12.629 1.00 0.00 C ATOM 102 NZ LYS A 7 -0.985 5.493 -14.032 1.00 0.00 N ATOM 0 H LYS A 7 -0.276 -0.295 -11.518 1.00 0.00 H new ATOM 0 HA LYS A 7 1.783 1.683 -11.120 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.631 1.153 -13.295 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.720 2.099 -12.703 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.146 3.138 -12.951 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.894 3.398 -14.149 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.782 4.451 -11.286 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.341 5.381 -12.662 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.494 4.257 -12.400 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.040 5.892 -11.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.968 5.803 -14.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.339 6.280 -14.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.779 4.696 -14.668 1.00 0.00 H new ATOM 116 N CYS A 8 0.597 2.597 -8.948 1.00 0.00 N ATOM 117 CA CYS A 8 -0.029 3.415 -7.920 1.00 0.00 C ATOM 118 C CYS A 8 0.323 4.856 -8.182 1.00 0.00 C ATOM 119 O CYS A 8 1.368 5.109 -8.761 1.00 0.00 O ATOM 120 CB CYS A 8 0.428 3.051 -6.487 1.00 0.00 C ATOM 121 SG CYS A 8 2.210 3.315 -6.177 1.00 0.00 S ATOM 0 H CYS A 8 1.515 2.228 -8.701 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.103 3.237 -7.971 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.145 3.644 -5.774 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.189 2.005 -6.297 1.00 0.00 H new ATOM 126 N LYS A 9 -0.559 5.785 -7.749 1.00 0.00 N ATOM 127 CA LYS A 9 -0.309 7.220 -7.883 1.00 0.00 C ATOM 128 C LYS A 9 -0.180 7.838 -6.512 1.00 0.00 C ATOM 129 O LYS A 9 0.739 8.627 -6.318 1.00 0.00 O ATOM 130 CB LYS A 9 -1.487 7.815 -8.695 1.00 0.00 C ATOM 131 CG LYS A 9 -1.314 9.299 -9.128 1.00 0.00 C ATOM 132 CD LYS A 9 -0.211 9.539 -10.205 1.00 0.00 C ATOM 133 CE LYS A 9 1.124 10.112 -9.648 1.00 0.00 C ATOM 134 NZ LYS A 9 1.003 11.547 -9.313 1.00 0.00 N ATOM 0 H LYS A 9 -1.448 5.556 -7.305 1.00 0.00 H new ATOM 0 HA LYS A 9 0.624 7.427 -8.408 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.634 7.208 -9.588 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.396 7.731 -8.099 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.266 9.664 -9.514 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.078 9.895 -8.247 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.004 8.596 -10.710 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.600 10.225 -10.958 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.417 9.554 -8.759 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.915 9.975 -10.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.911 11.895 -8.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.747 12.083 -10.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.265 11.674 -8.591 1.00 0.00 H new ATOM 148 N ILE A 10 -1.089 7.499 -5.544 1.00 0.00 N ATOM 149 CA ILE A 10 -1.033 8.077 -4.201 1.00 0.00 C ATOM 150 C ILE A 10 -0.995 7.039 -3.068 1.00 0.00 C ATOM 151 O ILE A 10 -1.582 5.958 -3.101 1.00 0.00 O ATOM 152 CB ILE A 10 -2.153 9.163 -4.032 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.529 8.651 -4.559 1.00 0.00 C ATOM 154 CG2 ILE A 10 -1.750 10.489 -4.760 1.00 0.00 C ATOM 155 CD1 ILE A 10 -4.757 9.443 -4.031 1.00 0.00 C ATOM 0 H ILE A 10 -1.851 6.836 -5.686 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.070 8.578 -4.104 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.257 9.366 -2.966 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.526 8.695 -5.648 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.642 7.603 -4.282 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.540 11.229 -4.631 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.822 10.870 -4.334 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.607 10.292 -5.823 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.670 9.019 -4.448 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.791 9.379 -2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.672 10.488 -4.330 1.00 0.00 H new ATOM 167 N SER A 11 -0.252 7.385 -1.992 1.00 0.00 N ATOM 168 CA SER A 11 -0.102 6.478 -0.853 1.00 0.00 C ATOM 169 C SER A 11 -1.458 6.204 -0.258 1.00 0.00 C ATOM 170 O SER A 11 -1.665 5.090 0.193 1.00 0.00 O ATOM 171 CB SER A 11 0.796 7.092 0.253 1.00 0.00 C ATOM 172 OG SER A 11 0.201 8.331 0.675 1.00 0.00 O ATOM 0 H SER A 11 0.242 8.272 -1.897 1.00 0.00 H new ATOM 0 HA SER A 11 0.364 5.562 -1.216 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.885 6.406 1.095 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.803 7.263 -0.126 1.00 0.00 H new ATOM 0 HG SER A 11 0.752 8.736 1.376 1.00 0.00 H new ATOM 178 N ARG A 12 -2.401 7.171 -0.244 1.00 0.00 N ATOM 179 CA ARG A 12 -3.725 6.901 0.331 1.00 0.00 C ATOM 180 C ARG A 12 -4.431 5.822 -0.470 1.00 0.00 C ATOM 181 O ARG A 12 -5.040 4.953 0.135 1.00 0.00 O ATOM 182 CB ARG A 12 -4.542 8.231 0.358 1.00 0.00 C ATOM 183 CG ARG A 12 -5.754 8.275 1.337 1.00 0.00 C ATOM 184 CD ARG A 12 -6.913 7.302 0.978 1.00 0.00 C ATOM 185 NE ARG A 12 -7.010 6.266 2.007 1.00 0.00 N ATOM 186 CZ ARG A 12 -7.581 6.454 3.175 1.00 0.00 C ATOM 187 NH1 ARG A 12 -8.086 7.592 3.589 1.00 0.00 N ATOM 188 NH2 ARG A 12 -7.626 5.406 3.954 1.00 0.00 N ATOM 0 H ARG A 12 -2.273 8.113 -0.612 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.627 6.533 1.352 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.864 9.044 0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.908 8.429 -0.649 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.401 8.043 2.342 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.146 9.292 1.363 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.853 7.849 0.906 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.733 6.848 0.004 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.613 5.348 1.806 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.051 8.414 2.987 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.513 7.654 4.513 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.233 4.519 3.639 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.054 5.475 4.877 1.00 0.00 H new ATOM 202 N GLN A 13 -4.381 5.833 -1.821 1.00 0.00 N ATOM 203 CA GLN A 13 -5.162 4.855 -2.583 1.00 0.00 C ATOM 204 C GLN A 13 -4.639 3.453 -2.380 1.00 0.00 C ATOM 205 O GLN A 13 -5.442 2.543 -2.523 1.00 0.00 O ATOM 206 CB GLN A 13 -5.336 5.095 -4.112 1.00 0.00 C ATOM 207 CG GLN A 13 -4.136 4.587 -4.963 1.00 0.00 C ATOM 208 CD GLN A 13 -4.287 4.960 -6.416 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.541 5.812 -6.875 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.227 4.348 -7.165 1.00 0.00 N ATOM 0 H GLN A 13 -3.829 6.483 -2.381 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.157 4.993 -2.159 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.246 4.597 -4.448 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.472 6.162 -4.291 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.209 5.008 -4.573 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.057 3.504 -4.871 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.832 3.641 -6.747 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.333 4.592 -8.150 1.00 0.00 H new ATOM 219 N CYS A 14 -3.335 3.247 -2.082 1.00 0.00 N ATOM 220 CA CYS A 14 -2.917 1.904 -1.652 1.00 0.00 C ATOM 221 C CYS A 14 -3.166 1.630 -0.181 1.00 0.00 C ATOM 222 O CYS A 14 -3.153 0.476 0.225 1.00 0.00 O ATOM 223 CB CYS A 14 -1.417 1.668 -1.889 1.00 0.00 C ATOM 224 SG CYS A 14 -1.051 1.830 -3.649 1.00 0.00 S ATOM 0 H CYS A 14 -2.597 3.950 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.528 1.234 -2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.830 2.387 -1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.135 0.675 -1.538 1.00 0.00 H new ATOM 229 N LEU A 15 -3.371 2.674 0.658 1.00 0.00 N ATOM 230 CA LEU A 15 -3.620 2.473 2.074 1.00 0.00 C ATOM 231 C LEU A 15 -4.965 1.803 2.220 1.00 0.00 C ATOM 232 O LEU A 15 -5.022 0.877 3.014 1.00 0.00 O ATOM 233 CB LEU A 15 -3.524 3.832 2.825 1.00 0.00 C ATOM 234 CG LEU A 15 -3.945 3.817 4.317 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.174 2.750 5.144 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.737 5.228 4.938 1.00 0.00 C ATOM 0 H LEU A 15 -3.366 3.651 0.365 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.869 1.824 2.526 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.495 4.187 2.762 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.145 4.559 2.301 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.000 3.547 4.354 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.508 2.783 6.181 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.368 1.760 4.731 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.105 2.958 5.100 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.034 5.212 5.986 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.686 5.507 4.863 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.345 5.956 4.400 1.00 0.00 H new ATOM 248 N GLU A 16 -6.058 2.180 1.507 1.00 0.00 N ATOM 249 CA GLU A 16 -7.306 1.431 1.712 1.00 0.00 C ATOM 250 C GLU A 16 -7.114 -0.075 1.546 1.00 0.00 C ATOM 251 O GLU A 16 -7.360 -0.765 2.523 1.00 0.00 O ATOM 252 CB GLU A 16 -8.595 1.850 0.936 1.00 0.00 C ATOM 253 CG GLU A 16 -9.156 3.260 1.288 1.00 0.00 C ATOM 254 CD GLU A 16 -8.571 4.344 0.422 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.416 4.169 -0.040 1.00 0.00 O ATOM 256 OE2 GLU A 16 -9.255 5.379 0.198 1.00 0.00 O ATOM 0 H GLU A 16 -6.097 2.944 0.833 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.513 1.719 2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.382 1.818 -0.133 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.372 1.110 1.128 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.240 3.255 1.176 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.945 3.481 2.334 1.00 0.00 H new ATOM 263 N PRO A 17 -6.706 -0.677 0.397 1.00 0.00 N ATOM 264 CA PRO A 17 -6.673 -2.133 0.312 1.00 0.00 C ATOM 265 C PRO A 17 -5.637 -2.747 1.224 1.00 0.00 C ATOM 266 O PRO A 17 -5.846 -3.873 1.646 1.00 0.00 O ATOM 267 CB PRO A 17 -6.332 -2.335 -1.186 1.00 0.00 C ATOM 268 CG PRO A 17 -5.566 -1.049 -1.571 1.00 0.00 C ATOM 269 CD PRO A 17 -6.329 0.056 -0.800 1.00 0.00 C ATOM 0 HA PRO A 17 -7.597 -2.615 0.631 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.721 -3.225 -1.340 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.233 -2.458 -1.787 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.519 -1.099 -1.273 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.584 -0.876 -2.647 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.700 0.918 -0.579 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.194 0.426 -1.351 1.00 0.00 H new ATOM 277 N CYS A 18 -4.522 -2.058 1.562 1.00 0.00 N ATOM 278 CA CYS A 18 -3.584 -2.659 2.506 1.00 0.00 C ATOM 279 C CYS A 18 -4.323 -2.836 3.825 1.00 0.00 C ATOM 280 O CYS A 18 -4.233 -3.874 4.469 1.00 0.00 O ATOM 281 CB CYS A 18 -2.300 -1.801 2.702 1.00 0.00 C ATOM 282 SG CYS A 18 -1.288 -1.488 1.211 1.00 0.00 S ATOM 0 H CYS A 18 -4.268 -1.135 1.211 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.241 -3.617 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.594 -0.839 3.122 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.671 -2.294 3.443 1.00 0.00 H new ATOM 287 N LYS A 19 -5.083 -1.821 4.290 1.00 0.00 N ATOM 288 CA LYS A 19 -5.792 -1.963 5.561 1.00 0.00 C ATOM 289 C LYS A 19 -6.766 -3.117 5.451 1.00 0.00 C ATOM 290 O LYS A 19 -6.816 -3.943 6.349 1.00 0.00 O ATOM 291 CB LYS A 19 -6.539 -0.665 5.976 1.00 0.00 C ATOM 292 CG LYS A 19 -7.064 -0.758 7.437 1.00 0.00 C ATOM 293 CD LYS A 19 -7.841 0.520 7.854 1.00 0.00 C ATOM 294 CE LYS A 19 -8.184 0.531 9.370 1.00 0.00 C ATOM 295 NZ LYS A 19 -8.970 -0.643 9.798 1.00 0.00 N ATOM 0 H LYS A 19 -5.214 -0.927 3.817 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.055 -2.159 6.339 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.868 0.189 5.882 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.374 -0.491 5.298 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.715 -1.627 7.535 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.225 -0.911 8.116 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.246 1.400 7.612 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.762 0.589 7.275 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.259 0.570 9.945 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.742 1.438 9.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.181 -0.568 10.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.860 -0.679 9.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.424 -1.510 9.621 1.00 0.00 H new ATOM 309 N LYS A 20 -7.542 -3.176 4.343 1.00 0.00 N ATOM 310 CA LYS A 20 -8.543 -4.231 4.176 1.00 0.00 C ATOM 311 C LYS A 20 -7.953 -5.596 4.457 1.00 0.00 C ATOM 312 O LYS A 20 -8.548 -6.347 5.214 1.00 0.00 O ATOM 313 CB LYS A 20 -9.121 -4.202 2.732 1.00 0.00 C ATOM 314 CG LYS A 20 -10.217 -5.270 2.469 1.00 0.00 C ATOM 315 CD LYS A 20 -10.732 -5.162 1.006 1.00 0.00 C ATOM 316 CE LYS A 20 -11.789 -6.250 0.681 1.00 0.00 C ATOM 317 NZ LYS A 20 -12.955 -6.139 1.581 1.00 0.00 N ATOM 0 H LYS A 20 -7.489 -2.513 3.569 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.343 -4.046 4.892 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.537 -3.214 2.538 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.307 -4.350 2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.814 -6.267 2.648 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.045 -5.131 3.165 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.166 -4.175 0.846 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.892 -5.256 0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.113 -6.149 -0.355 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.341 -7.239 0.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.710 -6.773 1.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.676 -6.408 2.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.301 -5.158 1.581 1.00 0.00 H new ATOM 331 N ALA A 21 -6.791 -5.942 3.856 1.00 0.00 N ATOM 332 CA ALA A 21 -6.227 -7.273 4.080 1.00 0.00 C ATOM 333 C ALA A 21 -5.904 -7.445 5.550 1.00 0.00 C ATOM 334 O ALA A 21 -6.368 -8.395 6.160 1.00 0.00 O ATOM 335 CB ALA A 21 -4.955 -7.509 3.219 1.00 0.00 C ATOM 0 H ALA A 21 -6.251 -5.338 3.237 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.969 -8.013 3.778 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.565 -8.508 3.413 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.208 -7.417 2.163 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.198 -6.768 3.477 1.00 0.00 H new ATOM 341 N GLY A 22 -5.108 -6.511 6.118 1.00 0.00 N ATOM 342 CA GLY A 22 -4.764 -6.550 7.544 1.00 0.00 C ATOM 343 C GLY A 22 -3.395 -5.949 7.800 1.00 0.00 C ATOM 344 O GLY A 22 -2.548 -6.586 8.413 1.00 0.00 O ATOM 0 H GLY A 22 -4.698 -5.729 5.608 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.515 -6.005 8.116 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.782 -7.581 7.896 1.00 0.00 H new ATOM 348 N MET A 23 -3.170 -4.708 7.306 1.00 0.00 N ATOM 349 CA MET A 23 -1.828 -4.142 7.269 1.00 0.00 C ATOM 350 C MET A 23 -1.755 -2.958 8.192 1.00 0.00 C ATOM 351 O MET A 23 -2.732 -2.235 8.283 1.00 0.00 O ATOM 352 CB MET A 23 -1.501 -3.730 5.819 1.00 0.00 C ATOM 353 CG MET A 23 -1.603 -4.970 4.888 1.00 0.00 C ATOM 354 SD MET A 23 0.022 -5.770 4.725 1.00 0.00 S ATOM 355 CE MET A 23 -0.452 -7.315 3.904 1.00 0.00 C ATOM 0 H MET A 23 -3.899 -4.098 6.936 1.00 0.00 H new ATOM 0 HA MET A 23 -1.097 -4.879 7.602 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.192 -2.955 5.486 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.498 -3.306 5.768 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.326 -5.678 5.292 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.967 -4.668 3.906 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.382 -8.016 3.938 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.312 -7.749 4.414 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.712 -7.110 2.865 1.00 0.00 H new ATOM 365 N ARG A 24 -0.613 -2.771 8.877 1.00 0.00 N ATOM 366 CA ARG A 24 -0.513 -1.697 9.844 1.00 0.00 C ATOM 367 C ARG A 24 -0.055 -0.485 9.046 1.00 0.00 C ATOM 368 O ARG A 24 -0.334 0.608 9.515 1.00 0.00 O ATOM 369 CB ARG A 24 0.404 -2.172 11.009 1.00 0.00 C ATOM 370 CG ARG A 24 0.073 -1.653 12.445 1.00 0.00 C ATOM 371 CD ARG A 24 0.345 -0.139 12.750 1.00 0.00 C ATOM 372 NE ARG A 24 1.657 0.112 13.356 1.00 0.00 N ATOM 373 CZ ARG A 24 1.982 1.235 13.955 1.00 0.00 C ATOM 374 NH1 ARG A 24 1.199 2.285 14.050 1.00 0.00 N ATOM 375 NH2 ARG A 24 3.180 1.265 14.481 1.00 0.00 N ATOM 0 H ARG A 24 0.227 -3.341 8.774 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.439 -1.415 10.345 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.382 -3.262 11.032 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.427 -1.879 10.773 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.981 -1.851 12.639 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.645 -2.247 13.157 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.268 0.429 11.823 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.432 0.234 13.418 1.00 0.00 H new ATOM 0 HE ARG A 24 2.357 -0.628 13.310 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.265 2.263 13.641 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.525 3.122 14.533 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.789 0.450 14.409 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.504 2.103 14.963 1.00 0.00 H new ATOM 389 N PHE A 25 0.593 -0.613 7.843 1.00 0.00 N ATOM 390 CA PHE A 25 0.860 0.587 7.037 1.00 0.00 C ATOM 391 C PHE A 25 0.858 0.311 5.547 1.00 0.00 C ATOM 392 O PHE A 25 0.867 -0.851 5.173 1.00 0.00 O ATOM 393 CB PHE A 25 2.259 1.180 7.344 1.00 0.00 C ATOM 394 CG PHE A 25 2.422 1.587 8.809 1.00 0.00 C ATOM 395 CD1 PHE A 25 1.800 2.744 9.286 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.217 0.823 9.672 1.00 0.00 C ATOM 397 CE1 PHE A 25 2.082 3.211 10.574 1.00 0.00 C ATOM 398 CE2 PHE A 25 3.543 1.315 10.936 1.00 0.00 C ATOM 399 CZ PHE A 25 3.001 2.529 11.373 1.00 0.00 C ATOM 0 H PHE A 25 0.918 -1.493 7.442 1.00 0.00 H new ATOM 0 HA PHE A 25 0.057 1.275 7.302 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.024 0.446 7.088 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.427 2.050 6.709 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.101 3.278 8.660 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.577 -0.146 9.359 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.590 4.096 10.949 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.213 0.760 11.576 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.294 2.938 12.329 1.00 0.00 H new ATOM 409 N GLY A 26 0.887 1.362 4.682 1.00 0.00 N ATOM 410 CA GLY A 26 1.111 1.136 3.254 1.00 0.00 C ATOM 411 C GLY A 26 1.590 2.371 2.519 1.00 0.00 C ATOM 412 O GLY A 26 1.225 3.459 2.939 1.00 0.00 O ATOM 0 H GLY A 26 0.761 2.338 4.951 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.846 0.340 3.130 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.184 0.788 2.799 1.00 0.00 H new ATOM 416 N LYS A 27 2.401 2.218 1.437 1.00 0.00 N ATOM 417 CA LYS A 27 3.050 3.369 0.794 1.00 0.00 C ATOM 418 C LYS A 27 2.955 3.262 -0.718 1.00 0.00 C ATOM 419 O LYS A 27 2.764 2.152 -1.188 1.00 0.00 O ATOM 420 CB LYS A 27 4.543 3.324 1.246 1.00 0.00 C ATOM 421 CG LYS A 27 5.359 4.632 1.028 1.00 0.00 C ATOM 422 CD LYS A 27 4.952 5.837 1.928 1.00 0.00 C ATOM 423 CE LYS A 27 5.153 5.572 3.447 1.00 0.00 C ATOM 424 NZ LYS A 27 4.992 6.808 4.239 1.00 0.00 N ATOM 0 H LYS A 27 2.612 1.318 1.005 1.00 0.00 H new ATOM 0 HA LYS A 27 2.570 4.305 1.079 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.574 3.072 2.306 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.040 2.515 0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.413 4.414 1.198 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.260 4.931 -0.015 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.537 6.710 1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.905 6.080 1.745 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.434 4.826 3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.147 5.157 3.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.133 6.595 5.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.695 7.511 3.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.035 7.190 4.096 1.00 0.00 H new ATOM 438 N CYS A 28 3.093 4.377 -1.484 1.00 0.00 N ATOM 439 CA CYS A 28 3.243 4.319 -2.945 1.00 0.00 C ATOM 440 C CYS A 28 4.614 4.895 -3.232 1.00 0.00 C ATOM 441 O CYS A 28 4.769 6.089 -3.032 1.00 0.00 O ATOM 442 CB CYS A 28 2.116 5.108 -3.671 1.00 0.00 C ATOM 443 SG CYS A 28 2.340 5.227 -5.486 1.00 0.00 S ATOM 0 H CYS A 28 3.102 5.323 -1.104 1.00 0.00 H new ATOM 0 HA CYS A 28 3.156 3.298 -3.317 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.159 4.628 -3.464 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.065 6.114 -3.255 1.00 0.00 H new ATOM 448 N MET A 29 5.607 4.076 -3.664 1.00 0.00 N ATOM 449 CA MET A 29 6.973 4.560 -3.870 1.00 0.00 C ATOM 450 C MET A 29 7.306 4.392 -5.331 1.00 0.00 C ATOM 451 O MET A 29 6.836 3.415 -5.889 1.00 0.00 O ATOM 452 CB MET A 29 7.973 3.702 -3.052 1.00 0.00 C ATOM 453 CG MET A 29 7.615 3.696 -1.545 1.00 0.00 C ATOM 454 SD MET A 29 8.712 2.580 -0.608 1.00 0.00 S ATOM 455 CE MET A 29 10.289 3.492 -0.599 1.00 0.00 C ATOM 0 H MET A 29 5.477 3.086 -3.872 1.00 0.00 H new ATOM 0 HA MET A 29 7.044 5.601 -3.555 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.972 2.680 -3.431 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.982 4.091 -3.186 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.695 4.707 -1.146 1.00 0.00 H new ATOM 0 HG3 MET A 29 6.579 3.383 -1.416 1.00 0.00 H new ATOM 0 HE1 MET A 29 11.024 2.941 -0.013 1.00 0.00 H new ATOM 0 HE2 MET A 29 10.650 3.604 -1.621 1.00 0.00 H new ATOM 0 HE3 MET A 29 10.137 4.477 -0.158 1.00 0.00 H new ATOM 465 N ASN A 30 8.091 5.292 -5.970 1.00 0.00 N ATOM 466 CA ASN A 30 8.337 5.163 -7.406 1.00 0.00 C ATOM 467 C ASN A 30 6.995 4.968 -8.083 1.00 0.00 C ATOM 468 O ASN A 30 6.232 5.922 -8.057 1.00 0.00 O ATOM 469 CB ASN A 30 9.425 4.080 -7.652 1.00 0.00 C ATOM 470 CG ASN A 30 9.726 3.882 -9.122 1.00 0.00 C ATOM 471 OD1 ASN A 30 9.461 4.778 -9.909 1.00 0.00 O ATOM 472 ND2 ASN A 30 10.280 2.717 -9.530 1.00 0.00 N ATOM 0 H ASN A 30 8.547 6.087 -5.522 1.00 0.00 H new ATOM 0 HA ASN A 30 8.765 6.055 -7.862 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.340 4.365 -7.133 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.095 3.134 -7.222 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.487 2.569 -10.518 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.490 1.987 -8.850 1.00 0.00 H new ATOM 479 N GLY A 31 6.657 3.787 -8.658 1.00 0.00 N ATOM 480 CA GLY A 31 5.312 3.562 -9.187 1.00 0.00 C ATOM 481 C GLY A 31 4.716 2.252 -8.720 1.00 0.00 C ATOM 482 O GLY A 31 3.754 1.828 -9.343 1.00 0.00 O ATOM 0 H GLY A 31 7.293 2.996 -8.761 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.663 4.382 -8.880 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.347 3.573 -10.276 1.00 0.00 H new ATOM 486 N LYS A 32 5.212 1.615 -7.633 1.00 0.00 N ATOM 487 CA LYS A 32 4.640 0.363 -7.134 1.00 0.00 C ATOM 488 C LYS A 32 4.229 0.612 -5.705 1.00 0.00 C ATOM 489 O LYS A 32 4.651 1.624 -5.167 1.00 0.00 O ATOM 490 CB LYS A 32 5.706 -0.761 -7.227 1.00 0.00 C ATOM 491 CG LYS A 32 6.124 -0.979 -8.709 1.00 0.00 C ATOM 492 CD LYS A 32 7.433 -1.801 -8.889 1.00 0.00 C ATOM 493 CE LYS A 32 7.278 -3.301 -8.533 1.00 0.00 C ATOM 494 NZ LYS A 32 6.981 -3.507 -7.103 1.00 0.00 N ATOM 0 H LYS A 32 6.007 1.955 -7.092 1.00 0.00 H new ATOM 0 HA LYS A 32 3.778 0.046 -7.720 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.579 -0.496 -6.630 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.306 -1.687 -6.814 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.314 -1.488 -9.232 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.250 -0.007 -9.186 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.767 -1.714 -9.923 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.214 -1.367 -8.264 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.479 -3.735 -9.134 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.195 -3.831 -8.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.641 -4.207 -6.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.086 -2.607 -6.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.006 -3.853 -6.997 1.00 0.00 H new ATOM 508 N CYS A 33 3.417 -0.279 -5.088 1.00 0.00 N ATOM 509 CA CYS A 33 2.977 -0.048 -3.714 1.00 0.00 C ATOM 510 C CYS A 33 3.502 -1.126 -2.804 1.00 0.00 C ATOM 511 O CYS A 33 3.882 -2.184 -3.281 1.00 0.00 O ATOM 512 CB CYS A 33 1.430 0.076 -3.606 1.00 0.00 C ATOM 513 SG CYS A 33 0.972 1.834 -3.629 1.00 0.00 S ATOM 0 H CYS A 33 3.068 -1.137 -5.515 1.00 0.00 H new ATOM 0 HA CYS A 33 3.391 0.908 -3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.952 -0.448 -4.434 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.078 -0.392 -2.687 1.00 0.00 H new ATOM 518 N HIS A 34 3.525 -0.834 -1.482 1.00 0.00 N ATOM 519 CA HIS A 34 4.054 -1.773 -0.499 1.00 0.00 C ATOM 520 C HIS A 34 3.002 -1.893 0.580 1.00 0.00 C ATOM 521 O HIS A 34 2.665 -0.864 1.143 1.00 0.00 O ATOM 522 CB HIS A 34 5.386 -1.183 0.035 1.00 0.00 C ATOM 523 CG HIS A 34 6.415 -1.248 -1.068 1.00 0.00 C ATOM 524 ND1 HIS A 34 6.533 -0.417 -2.125 1.00 0.00 N flip ATOM 525 CD2 HIS A 34 7.346 -2.174 -1.121 1.00 0.00 C flip ATOM 526 CE1 HIS A 34 7.662 -0.996 -2.804 1.00 0.00 C flip ATOM 527 NE2 HIS A 34 8.077 -1.999 -2.176 1.00 0.00 N flip ATOM 0 H HIS A 34 3.183 0.042 -1.086 1.00 0.00 H new ATOM 0 HA HIS A 34 4.264 -2.764 -0.902 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.241 -0.152 0.358 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.727 -1.744 0.905 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.481 -2.962 -0.395 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.090 -0.621 -3.722 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.865 -2.584 -2.452 1.00 0.00 H new ATOM 535 N CYS A 35 2.467 -3.104 0.868 1.00 0.00 N ATOM 536 CA CYS A 35 1.502 -3.274 1.953 1.00 0.00 C ATOM 537 C CYS A 35 2.250 -3.962 3.078 1.00 0.00 C ATOM 538 O CYS A 35 2.866 -4.974 2.781 1.00 0.00 O ATOM 539 CB CYS A 35 0.289 -4.122 1.497 1.00 0.00 C ATOM 540 SG CYS A 35 -0.918 -3.313 0.387 1.00 0.00 S ATOM 0 H CYS A 35 2.691 -3.962 0.364 1.00 0.00 H new ATOM 0 HA CYS A 35 1.100 -2.313 2.273 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.668 -5.012 0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.242 -4.460 2.387 1.00 0.00 H new ATOM 545 N THR A 36 2.233 -3.442 4.337 1.00 0.00 N ATOM 546 CA THR A 36 3.106 -3.964 5.394 1.00 0.00 C ATOM 547 C THR A 36 2.247 -4.584 6.484 1.00 0.00 C ATOM 548 O THR A 36 1.479 -3.815 7.054 1.00 0.00 O ATOM 549 CB THR A 36 4.021 -2.837 5.960 1.00 0.00 C ATOM 550 OG1 THR A 36 3.332 -1.978 6.883 1.00 0.00 O ATOM 551 CG2 THR A 36 4.586 -1.950 4.819 1.00 0.00 C ATOM 0 H THR A 36 1.629 -2.673 4.629 1.00 0.00 H new ATOM 0 HA THR A 36 3.761 -4.732 4.983 1.00 0.00 H new ATOM 0 HB THR A 36 4.828 -3.349 6.484 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.632 -2.487 7.343 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.221 -1.172 5.243 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.173 -2.565 4.137 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.762 -1.489 4.275 1.00 0.00 H new ATOM 559 N PRO A 37 2.335 -5.919 6.778 1.00 0.00 N ATOM 560 CA PRO A 37 1.354 -6.583 7.630 1.00 0.00 C ATOM 561 C PRO A 37 1.500 -6.223 9.083 1.00 0.00 C ATOM 562 O PRO A 37 2.600 -5.864 9.471 1.00 0.00 O ATOM 563 CB PRO A 37 1.702 -8.074 7.393 1.00 0.00 C ATOM 564 CG PRO A 37 3.217 -8.042 7.103 1.00 0.00 C ATOM 565 CD PRO A 37 3.377 -6.777 6.226 1.00 0.00 C ATOM 0 HA PRO A 37 0.327 -6.306 7.393 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.472 -8.685 8.266 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.141 -8.490 6.556 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.802 -7.974 8.020 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.547 -8.940 6.580 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.368 -6.334 6.320 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.220 -6.987 5.168 1.00 0.00 H new ATOM 573 N LYS A 38 0.419 -6.330 9.898 1.00 0.00 N ATOM 574 CA LYS A 38 0.599 -6.162 11.339 1.00 0.00 C ATOM 575 C LYS A 38 1.203 -7.441 11.857 1.00 0.00 C ATOM 576 O LYS A 38 0.505 -8.386 12.186 1.00 0.00 O ATOM 577 CB LYS A 38 -0.726 -5.819 12.084 1.00 0.00 C ATOM 578 CG LYS A 38 -0.436 -5.476 13.576 1.00 0.00 C ATOM 579 CD LYS A 38 -1.681 -4.983 14.370 1.00 0.00 C ATOM 580 CE LYS A 38 -2.497 -6.122 15.042 1.00 0.00 C ATOM 581 NZ LYS A 38 -2.948 -7.148 14.078 1.00 0.00 N ATOM 582 OXT LYS A 38 2.526 -7.542 11.958 1.00 0.00 O ATOM 0 H LYS A 38 -0.535 -6.522 9.591 1.00 0.00 H new ATOM 0 HA LYS A 38 1.254 -5.311 11.526 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.216 -4.975 11.599 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.413 -6.663 12.025 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.031 -6.360 14.069 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.335 -4.707 13.617 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.354 -4.283 15.139 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.335 -4.432 13.694 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.886 -6.596 15.811 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.365 -5.694 15.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.649 -7.767 14.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.379 -6.684 13.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.133 -7.716 13.769 1.00 0.00 H new