USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 355 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 12 CYS SG : rot 148:sc= 0.927 USER MOD Set 1.2: A 15 CYS SG : rot -54:sc= 0.904 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.54 X(o=0.4,f=0.077) USER MOD Set 1.4: A 35 CYS SG : rot 124:sc= 0.107 USER MOD Set 2.1: A 24 CYS SG : rot 143:sc= 2.29 USER MOD Set 2.2: A 26 THR OG1 : rot 74:sc= 1.26 USER MOD Set 2.3: A 27 CYS SG : rot -53:sc= 1.5 USER MOD Set 2.4: A 50 CYS SG : rot -136:sc= 1.36 USER MOD Set 2.5: A 53 CYS SG : rot 86:sc= 0.251 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.18 K(o=-0.18,f=-2.4!) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -176:sc= 0 (180deg=-0.00188) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 9 -6.676 1.068 6.371 1.00 0.00 N ATOM 84 CA GLU A 9 -6.657 2.330 5.640 1.00 0.00 C ATOM 85 C GLU A 9 -7.636 2.295 4.470 1.00 0.00 C ATOM 86 O GLU A 9 -8.327 1.299 4.254 1.00 0.00 O ATOM 87 CB GLU A 9 -5.246 2.628 5.130 1.00 0.00 C ATOM 88 CG GLU A 9 -4.174 2.510 6.199 1.00 0.00 C ATOM 89 CD GLU A 9 -4.250 3.622 7.227 1.00 0.00 C ATOM 90 OE1 GLU A 9 -5.082 4.536 7.051 1.00 0.00 O ATOM 91 OE2 GLU A 9 -3.477 3.579 8.207 1.00 0.00 O ATOM 0 HA GLU A 9 -6.963 3.122 6.324 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.011 1.943 4.315 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.224 3.636 4.715 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.272 1.548 6.702 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.192 2.524 5.726 1.00 0.00 H new ATOM 98 N ASP A 10 -7.691 3.389 3.719 1.00 0.00 N ATOM 99 CA ASP A 10 -8.585 3.485 2.571 1.00 0.00 C ATOM 100 C ASP A 10 -8.078 4.521 1.573 1.00 0.00 C ATOM 101 O ASP A 10 -8.861 5.139 0.851 1.00 0.00 O ATOM 102 CB ASP A 10 -9.999 3.848 3.027 1.00 0.00 C ATOM 103 CG ASP A 10 -10.696 2.694 3.721 1.00 0.00 C ATOM 104 OD1 ASP A 10 -11.222 1.808 3.016 1.00 0.00 O ATOM 105 OD2 ASP A 10 -10.718 2.678 4.970 1.00 0.00 O ATOM 0 H ASP A 10 -7.127 4.222 3.885 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.609 2.513 2.078 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.952 4.701 3.704 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.588 4.159 2.164 1.00 0.00 H new ATOM 110 N PHE A 11 -6.762 4.708 1.538 1.00 0.00 N ATOM 111 CA PHE A 11 -6.151 5.671 0.630 1.00 0.00 C ATOM 112 C PHE A 11 -4.786 5.180 0.155 1.00 0.00 C ATOM 113 O PHE A 11 -4.017 4.607 0.926 1.00 0.00 O ATOM 114 CB PHE A 11 -6.005 7.030 1.317 1.00 0.00 C ATOM 115 CG PHE A 11 -7.243 7.469 2.046 1.00 0.00 C ATOM 116 CD1 PHE A 11 -7.438 7.127 3.374 1.00 0.00 C ATOM 117 CD2 PHE A 11 -8.211 8.223 1.403 1.00 0.00 C ATOM 118 CE1 PHE A 11 -8.576 7.529 4.048 1.00 0.00 C ATOM 119 CE2 PHE A 11 -9.350 8.629 2.072 1.00 0.00 C ATOM 120 CZ PHE A 11 -9.534 8.280 3.396 1.00 0.00 C ATOM 0 H PHE A 11 -6.099 4.205 2.128 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.802 5.778 -0.238 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.175 6.985 2.022 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.748 7.780 0.569 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.692 6.539 3.889 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -8.074 8.497 0.367 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.716 7.256 5.084 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -10.096 9.219 1.560 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.425 8.594 3.920 1.00 0.00 H new ATOM 130 N CYS A 12 -4.494 5.408 -1.121 1.00 0.00 N ATOM 131 CA CYS A 12 -3.224 4.989 -1.702 1.00 0.00 C ATOM 132 C CYS A 12 -2.051 5.488 -0.862 1.00 0.00 C ATOM 133 O CYS A 12 -2.043 6.631 -0.405 1.00 0.00 O ATOM 134 CB CYS A 12 -3.097 5.510 -3.135 1.00 0.00 C ATOM 135 SG CYS A 12 -1.631 4.894 -4.023 1.00 0.00 S ATOM 0 H CYS A 12 -5.120 5.881 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.202 3.899 -1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.991 5.230 -3.693 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.064 6.599 -3.113 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.904 4.788 -5.290 1.00 0.00 H new ATOM 140 N SER A 13 -1.061 4.623 -0.665 1.00 0.00 N ATOM 141 CA SER A 13 0.115 4.973 0.122 1.00 0.00 C ATOM 142 C SER A 13 1.244 5.465 -0.778 1.00 0.00 C ATOM 143 O SER A 13 2.415 5.161 -0.548 1.00 0.00 O ATOM 144 CB SER A 13 0.586 3.769 0.939 1.00 0.00 C ATOM 145 OG SER A 13 0.929 4.150 2.260 1.00 0.00 O ATOM 0 H SER A 13 -1.050 3.674 -1.040 1.00 0.00 H new ATOM 0 HA SER A 13 -0.161 5.778 0.803 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.201 3.015 0.968 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.448 3.312 0.454 1.00 0.00 H new ATOM 0 HG SER A 13 1.225 3.362 2.761 1.00 0.00 H new ATOM 151 N VAL A 14 0.884 6.227 -1.806 1.00 0.00 N ATOM 152 CA VAL A 14 1.866 6.762 -2.742 1.00 0.00 C ATOM 153 C VAL A 14 1.405 8.096 -3.318 1.00 0.00 C ATOM 154 O VAL A 14 2.176 9.054 -3.388 1.00 0.00 O ATOM 155 CB VAL A 14 2.132 5.781 -3.899 1.00 0.00 C ATOM 156 CG1 VAL A 14 3.135 6.370 -4.879 1.00 0.00 C ATOM 157 CG2 VAL A 14 2.621 4.444 -3.362 1.00 0.00 C ATOM 0 H VAL A 14 -0.080 6.488 -2.012 1.00 0.00 H new ATOM 0 HA VAL A 14 2.789 6.910 -2.182 1.00 0.00 H new ATOM 0 HB VAL A 14 1.196 5.612 -4.432 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.310 5.663 -5.689 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.741 7.300 -5.288 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.074 6.570 -4.363 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.804 3.763 -4.193 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.546 4.592 -2.804 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.864 4.018 -2.703 1.00 0.00 H new ATOM 167 N CYS A 15 0.143 8.153 -3.729 1.00 0.00 N ATOM 168 CA CYS A 15 -0.422 9.370 -4.299 1.00 0.00 C ATOM 169 C CYS A 15 -1.545 9.912 -3.420 1.00 0.00 C ATOM 170 O CYS A 15 -1.845 11.106 -3.444 1.00 0.00 O ATOM 171 CB CYS A 15 -0.949 9.100 -5.710 1.00 0.00 C ATOM 172 SG CYS A 15 -2.366 7.956 -5.768 1.00 0.00 S ATOM 0 H CYS A 15 -0.508 7.370 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 15 0.369 10.119 -4.350 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.241 10.047 -6.165 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.141 8.691 -6.316 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.060 6.854 -5.150 1.00 0.00 H new ATOM 177 N ARG A 16 -2.162 9.027 -2.644 1.00 0.00 N ATOM 178 CA ARG A 16 -3.252 9.415 -1.758 1.00 0.00 C ATOM 179 C ARG A 16 -4.443 9.938 -2.557 1.00 0.00 C ATOM 180 O ARG A 16 -4.586 11.143 -2.763 1.00 0.00 O ATOM 181 CB ARG A 16 -2.779 10.484 -0.771 1.00 0.00 C ATOM 182 CG ARG A 16 -1.432 10.175 -0.139 1.00 0.00 C ATOM 183 CD ARG A 16 -1.335 10.739 1.270 1.00 0.00 C ATOM 184 NE ARG A 16 -1.458 9.697 2.286 1.00 0.00 N ATOM 185 CZ ARG A 16 -1.642 9.948 3.578 1.00 0.00 C ATOM 186 NH1 ARG A 16 -1.724 11.199 4.008 1.00 0.00 N ATOM 187 NH2 ARG A 16 -1.744 8.946 4.442 1.00 0.00 N ATOM 0 H ARG A 16 -1.925 8.035 -2.611 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.568 8.531 -1.204 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.717 11.442 -1.288 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.524 10.594 0.017 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.281 9.096 -0.111 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.636 10.593 -0.755 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.381 11.252 1.390 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.118 11.483 1.417 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.399 8.723 1.988 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.646 11.972 3.347 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.865 11.389 5.000 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.681 7.982 4.115 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.885 9.140 5.433 1.00 0.00 H new ATOM 201 N LYS A 17 -5.295 9.022 -3.005 1.00 0.00 N ATOM 202 CA LYS A 17 -6.474 9.389 -3.781 1.00 0.00 C ATOM 203 C LYS A 17 -7.665 8.511 -3.409 1.00 0.00 C ATOM 204 O LYS A 17 -7.516 7.515 -2.702 1.00 0.00 O ATOM 205 CB LYS A 17 -6.183 9.264 -5.279 1.00 0.00 C ATOM 206 CG LYS A 17 -5.911 10.595 -5.958 1.00 0.00 C ATOM 207 CD LYS A 17 -5.426 10.403 -7.386 1.00 0.00 C ATOM 208 CE LYS A 17 -5.933 11.508 -8.300 1.00 0.00 C ATOM 209 NZ LYS A 17 -5.136 11.599 -9.554 1.00 0.00 N ATOM 0 H LYS A 17 -5.191 8.020 -2.844 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.722 10.425 -3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.322 8.611 -5.420 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.031 8.783 -5.767 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.820 11.197 -5.959 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.163 11.148 -5.390 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.336 10.387 -7.402 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.764 9.436 -7.759 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.979 11.324 -8.547 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.893 12.462 -7.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.513 12.364 -10.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.143 11.800 -9.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.195 10.697 -10.069 1.00 0.00 H new ATOM 223 N SER A 18 -8.845 8.888 -3.890 1.00 0.00 N ATOM 224 CA SER A 18 -10.062 8.136 -3.606 1.00 0.00 C ATOM 225 C SER A 18 -10.360 7.142 -4.724 1.00 0.00 C ATOM 226 O SER A 18 -10.052 7.390 -5.889 1.00 0.00 O ATOM 227 CB SER A 18 -11.245 9.089 -3.427 1.00 0.00 C ATOM 228 OG SER A 18 -11.788 9.469 -4.679 1.00 0.00 O ATOM 0 H SER A 18 -8.984 9.710 -4.478 1.00 0.00 H new ATOM 0 HA SER A 18 -9.909 7.580 -2.681 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.015 8.608 -2.824 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.922 9.976 -2.883 1.00 0.00 H new ATOM 0 HG SER A 18 -12.544 10.077 -4.537 1.00 0.00 H new ATOM 234 N GLY A 19 -10.961 6.013 -4.359 1.00 0.00 N ATOM 235 CA GLY A 19 -11.291 4.998 -5.342 1.00 0.00 C ATOM 236 C GLY A 19 -10.983 3.596 -4.853 1.00 0.00 C ATOM 237 O GLY A 19 -10.817 3.373 -3.654 1.00 0.00 O ATOM 0 H GLY A 19 -11.225 5.784 -3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.350 5.068 -5.591 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.734 5.190 -6.259 1.00 0.00 H new ATOM 241 N GLN A 20 -10.907 2.650 -5.783 1.00 0.00 N ATOM 242 CA GLN A 20 -10.619 1.263 -5.439 1.00 0.00 C ATOM 243 C GLN A 20 -9.134 1.071 -5.149 1.00 0.00 C ATOM 244 O GLN A 20 -8.279 1.521 -5.912 1.00 0.00 O ATOM 245 CB GLN A 20 -11.054 0.333 -6.573 1.00 0.00 C ATOM 246 CG GLN A 20 -11.974 -0.790 -6.120 1.00 0.00 C ATOM 247 CD GLN A 20 -12.914 -1.252 -7.216 1.00 0.00 C ATOM 248 OE1 GLN A 20 -13.072 -0.582 -8.237 1.00 0.00 O ATOM 249 NE2 GLN A 20 -13.544 -2.403 -7.010 1.00 0.00 N ATOM 0 H GLN A 20 -11.041 2.819 -6.780 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.181 1.014 -4.539 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.561 0.920 -7.339 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.168 -0.100 -7.037 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.372 -1.634 -5.783 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -12.558 -0.453 -5.264 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.383 -2.926 -6.149 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.189 -2.764 -7.713 1.00 0.00 H new ATOM 258 N LEU A 21 -8.834 0.399 -4.043 1.00 0.00 N ATOM 259 CA LEU A 21 -7.451 0.148 -3.652 1.00 0.00 C ATOM 260 C LEU A 21 -7.235 -1.329 -3.335 1.00 0.00 C ATOM 261 O LEU A 21 -8.156 -2.023 -2.901 1.00 0.00 O ATOM 262 CB LEU A 21 -7.080 1.001 -2.438 1.00 0.00 C ATOM 263 CG LEU A 21 -6.324 2.297 -2.734 1.00 0.00 C ATOM 264 CD1 LEU A 21 -6.726 3.386 -1.752 1.00 0.00 C ATOM 265 CD2 LEU A 21 -4.822 2.060 -2.686 1.00 0.00 C ATOM 0 H LEU A 21 -9.529 0.018 -3.401 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.808 0.420 -4.489 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.995 1.252 -1.902 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.473 0.395 -1.765 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.588 2.628 -3.739 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.178 4.300 -1.978 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.796 3.574 -1.836 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.492 3.065 -0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.300 2.993 -2.899 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.541 1.705 -1.694 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.548 1.312 -3.430 1.00 0.00 H new ATOM 277 N LEU A 22 -6.014 -1.802 -3.553 1.00 0.00 N ATOM 278 CA LEU A 22 -5.675 -3.197 -3.288 1.00 0.00 C ATOM 279 C LEU A 22 -5.386 -3.415 -1.806 1.00 0.00 C ATOM 280 O LEU A 22 -4.985 -2.490 -1.099 1.00 0.00 O ATOM 281 CB LEU A 22 -4.464 -3.615 -4.123 1.00 0.00 C ATOM 282 CG LEU A 22 -4.349 -5.107 -4.438 1.00 0.00 C ATOM 283 CD1 LEU A 22 -5.570 -5.586 -5.208 1.00 0.00 C ATOM 284 CD2 LEU A 22 -3.076 -5.390 -5.223 1.00 0.00 C ATOM 0 H LEU A 22 -5.242 -1.241 -3.912 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.530 -3.813 -3.566 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.490 -3.066 -5.064 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.561 -3.304 -3.598 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.301 -5.655 -3.497 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.470 -6.650 -5.423 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.466 -5.419 -4.610 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.650 -5.033 -6.144 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.011 -6.457 -5.438 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.094 -4.831 -6.159 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.210 -5.085 -4.635 1.00 0.00 H new ATOM 296 N MET A 23 -5.589 -4.644 -1.344 1.00 0.00 N ATOM 297 CA MET A 23 -5.346 -4.984 0.054 1.00 0.00 C ATOM 298 C MET A 23 -4.287 -6.076 0.171 1.00 0.00 C ATOM 299 O MET A 23 -4.250 -7.008 -0.632 1.00 0.00 O ATOM 300 CB MET A 23 -6.643 -5.442 0.722 1.00 0.00 C ATOM 301 CG MET A 23 -7.717 -4.367 0.766 1.00 0.00 C ATOM 302 SD MET A 23 -8.374 -4.109 2.425 1.00 0.00 S ATOM 303 CE MET A 23 -9.251 -2.562 2.205 1.00 0.00 C ATOM 0 H MET A 23 -5.921 -5.421 -1.916 1.00 0.00 H new ATOM 0 HA MET A 23 -4.980 -4.091 0.561 1.00 0.00 H new ATOM 0 HB2 MET A 23 -7.031 -6.309 0.188 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.423 -5.766 1.739 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.303 -3.430 0.394 1.00 0.00 H new ATOM 0 HG3 MET A 23 -8.531 -4.644 0.096 1.00 0.00 H new ATOM 0 HE1 MET A 23 -9.714 -2.269 3.147 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.551 -1.789 1.888 1.00 0.00 H new ATOM 0 HE3 MET A 23 -10.023 -2.686 1.445 1.00 0.00 H new ATOM 313 N CYS A 24 -3.426 -5.953 1.176 1.00 0.00 N ATOM 314 CA CYS A 24 -2.366 -6.928 1.399 1.00 0.00 C ATOM 315 C CYS A 24 -2.863 -8.086 2.260 1.00 0.00 C ATOM 316 O CYS A 24 -3.688 -7.898 3.154 1.00 0.00 O ATOM 317 CB CYS A 24 -1.163 -6.260 2.068 1.00 0.00 C ATOM 318 SG CYS A 24 0.252 -7.376 2.337 1.00 0.00 S ATOM 0 H CYS A 24 -3.442 -5.187 1.849 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.061 -7.324 0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.838 -5.421 1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.476 -5.850 3.028 1.00 0.00 H new ATOM 0 HG CYS A 24 1.361 -6.727 2.136 1.00 0.00 H new ATOM 323 N ASP A 25 -2.355 -9.282 1.983 1.00 0.00 N ATOM 324 CA ASP A 25 -2.746 -10.470 2.733 1.00 0.00 C ATOM 325 C ASP A 25 -1.759 -10.749 3.862 1.00 0.00 C ATOM 326 O ASP A 25 -1.397 -11.899 4.116 1.00 0.00 O ATOM 327 CB ASP A 25 -2.830 -11.681 1.802 1.00 0.00 C ATOM 328 CG ASP A 25 -4.011 -12.576 2.123 1.00 0.00 C ATOM 329 OD1 ASP A 25 -5.157 -12.174 1.833 1.00 0.00 O ATOM 330 OD2 ASP A 25 -3.789 -13.680 2.665 1.00 0.00 O ATOM 0 H ASP A 25 -1.672 -9.454 1.245 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.728 -10.288 3.170 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.907 -11.338 0.770 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.909 -12.259 1.878 1.00 0.00 H new ATOM 335 N THR A 26 -1.326 -9.689 4.538 1.00 0.00 N ATOM 336 CA THR A 26 -0.380 -9.819 5.639 1.00 0.00 C ATOM 337 C THR A 26 -0.426 -8.599 6.551 1.00 0.00 C ATOM 338 O THR A 26 -0.824 -8.694 7.713 1.00 0.00 O ATOM 339 CB THR A 26 1.060 -10.006 5.123 1.00 0.00 C ATOM 340 OG1 THR A 26 1.066 -10.043 3.692 1.00 0.00 O ATOM 341 CG2 THR A 26 1.669 -11.288 5.672 1.00 0.00 C ATOM 0 H THR A 26 -1.616 -8.731 4.342 1.00 0.00 H new ATOM 0 HA THR A 26 -0.674 -10.703 6.205 1.00 0.00 H new ATOM 0 HB THR A 26 1.659 -9.162 5.466 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.923 -9.139 3.341 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.685 -11.399 5.294 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.689 -11.244 6.761 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.069 -12.141 5.355 1.00 0.00 H new ATOM 349 N CYS A 27 -0.018 -7.452 6.019 1.00 0.00 N ATOM 350 CA CYS A 27 -0.013 -6.212 6.785 1.00 0.00 C ATOM 351 C CYS A 27 -1.339 -5.472 6.630 1.00 0.00 C ATOM 352 O CYS A 27 -2.300 -6.008 6.079 1.00 0.00 O ATOM 353 CB CYS A 27 1.140 -5.313 6.333 1.00 0.00 C ATOM 354 SG CYS A 27 0.959 -4.666 4.640 1.00 0.00 S ATOM 0 H CYS A 27 0.314 -7.356 5.059 1.00 0.00 H new ATOM 0 HA CYS A 27 0.122 -6.465 7.837 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.225 -4.474 7.024 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.072 -5.875 6.398 1.00 0.00 H new ATOM 0 HG CYS A 27 0.750 -5.652 3.819 1.00 0.00 H new ATOM 359 N SER A 28 -1.382 -4.237 7.121 1.00 0.00 N ATOM 360 CA SER A 28 -2.590 -3.425 7.041 1.00 0.00 C ATOM 361 C SER A 28 -2.340 -2.158 6.229 1.00 0.00 C ATOM 362 O SER A 28 -2.519 -1.045 6.723 1.00 0.00 O ATOM 363 CB SER A 28 -3.077 -3.057 8.444 1.00 0.00 C ATOM 364 OG SER A 28 -3.603 -4.189 9.114 1.00 0.00 O ATOM 0 H SER A 28 -0.594 -3.778 7.578 1.00 0.00 H new ATOM 0 HA SER A 28 -3.360 -4.012 6.539 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.252 -2.640 9.021 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.842 -2.283 8.376 1.00 0.00 H new ATOM 0 HG SER A 28 -3.906 -3.928 10.009 1.00 0.00 H new ATOM 370 N ARG A 29 -1.924 -2.336 4.979 1.00 0.00 N ATOM 371 CA ARG A 29 -1.647 -1.208 4.098 1.00 0.00 C ATOM 372 C ARG A 29 -2.293 -1.415 2.731 1.00 0.00 C ATOM 373 O ARG A 29 -2.417 -2.544 2.256 1.00 0.00 O ATOM 374 CB ARG A 29 -0.138 -1.017 3.937 1.00 0.00 C ATOM 375 CG ARG A 29 0.601 -0.868 5.257 1.00 0.00 C ATOM 376 CD ARG A 29 1.086 0.559 5.465 1.00 0.00 C ATOM 377 NE ARG A 29 1.241 0.883 6.881 1.00 0.00 N ATOM 378 CZ ARG A 29 1.477 2.109 7.333 1.00 0.00 C ATOM 379 NH1 ARG A 29 1.585 3.122 6.484 1.00 0.00 N ATOM 380 NH2 ARG A 29 1.606 2.324 8.636 1.00 0.00 N ATOM 0 H ARG A 29 -1.771 -3.251 4.554 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.073 -0.313 4.551 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.272 -1.869 3.395 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.045 -0.133 3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.057 -1.153 6.078 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.451 -1.549 5.278 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.040 0.696 4.955 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.379 1.252 5.010 1.00 0.00 H new ATOM 0 HE ARG A 29 1.164 0.126 7.560 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.487 2.960 5.482 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.766 4.063 6.833 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.524 1.547 9.292 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.787 3.266 8.982 1.00 0.00 H new ATOM 394 N VAL A 30 -2.703 -0.317 2.104 1.00 0.00 N ATOM 395 CA VAL A 30 -3.335 -0.377 0.791 1.00 0.00 C ATOM 396 C VAL A 30 -2.463 0.283 -0.270 1.00 0.00 C ATOM 397 O VAL A 30 -1.725 1.227 0.016 1.00 0.00 O ATOM 398 CB VAL A 30 -4.716 0.304 0.802 1.00 0.00 C ATOM 399 CG1 VAL A 30 -5.686 -0.467 1.685 1.00 0.00 C ATOM 400 CG2 VAL A 30 -4.594 1.748 1.265 1.00 0.00 C ATOM 0 H VAL A 30 -2.609 0.625 2.484 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.460 -1.432 0.548 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.109 0.304 -0.215 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.656 0.030 1.680 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.796 -1.482 1.304 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.301 -0.501 2.704 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.579 2.214 1.267 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.179 1.773 2.273 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.936 2.293 0.588 1.00 0.00 H new ATOM 410 N TYR A 31 -2.552 -0.218 -1.497 1.00 0.00 N ATOM 411 CA TYR A 31 -1.769 0.322 -2.602 1.00 0.00 C ATOM 412 C TYR A 31 -2.517 0.172 -3.924 1.00 0.00 C ATOM 413 O TYR A 31 -3.068 -0.888 -4.222 1.00 0.00 O ATOM 414 CB TYR A 31 -0.414 -0.381 -2.687 1.00 0.00 C ATOM 415 CG TYR A 31 0.354 -0.374 -1.385 1.00 0.00 C ATOM 416 CD1 TYR A 31 1.128 0.720 -1.017 1.00 0.00 C ATOM 417 CD2 TYR A 31 0.305 -1.462 -0.521 1.00 0.00 C ATOM 418 CE1 TYR A 31 1.832 0.730 0.171 1.00 0.00 C ATOM 419 CE2 TYR A 31 1.005 -1.459 0.671 1.00 0.00 C ATOM 420 CZ TYR A 31 1.767 -0.362 1.012 1.00 0.00 C ATOM 421 OH TYR A 31 2.466 -0.355 2.197 1.00 0.00 O ATOM 0 H TYR A 31 -3.159 -0.997 -1.752 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.608 1.384 -2.415 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.569 -1.413 -3.002 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.188 0.101 -3.457 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.180 1.577 -1.672 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.290 -2.324 -0.785 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.430 1.588 0.440 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.955 -2.312 1.332 1.00 0.00 H new ATOM 0 HH TYR A 31 2.312 -1.198 2.672 1.00 0.00 H new ATOM 431 N HIS A 32 -2.530 1.241 -4.714 1.00 0.00 N ATOM 432 CA HIS A 32 -3.208 1.229 -6.005 1.00 0.00 C ATOM 433 C HIS A 32 -2.657 0.120 -6.898 1.00 0.00 C ATOM 434 O HIS A 32 -1.761 -0.624 -6.499 1.00 0.00 O ATOM 435 CB HIS A 32 -3.053 2.582 -6.699 1.00 0.00 C ATOM 436 CG HIS A 32 -4.127 3.564 -6.344 1.00 0.00 C ATOM 437 ND1 HIS A 32 -3.947 4.930 -6.400 1.00 0.00 N ATOM 438 CD2 HIS A 32 -5.400 3.371 -5.927 1.00 0.00 C ATOM 439 CE1 HIS A 32 -5.062 5.534 -6.032 1.00 0.00 C ATOM 440 NE2 HIS A 32 -5.960 4.611 -5.740 1.00 0.00 N ATOM 0 H HIS A 32 -2.079 2.126 -4.483 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.267 1.038 -5.830 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.084 3.006 -6.438 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.054 2.430 -7.778 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.885 2.419 -5.770 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.214 6.602 -5.979 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.914 4.790 -5.427 1.00 0.00 H new ATOM 448 N LEU A 33 -3.199 0.016 -8.106 1.00 0.00 N ATOM 449 CA LEU A 33 -2.763 -1.002 -9.055 1.00 0.00 C ATOM 450 C LEU A 33 -1.638 -0.474 -9.940 1.00 0.00 C ATOM 451 O LEU A 33 -0.826 -1.244 -10.453 1.00 0.00 O ATOM 452 CB LEU A 33 -3.939 -1.457 -9.921 1.00 0.00 C ATOM 453 CG LEU A 33 -4.835 -2.540 -9.321 1.00 0.00 C ATOM 454 CD1 LEU A 33 -6.049 -2.780 -10.205 1.00 0.00 C ATOM 455 CD2 LEU A 33 -4.053 -3.831 -9.124 1.00 0.00 C ATOM 0 H LEU A 33 -3.941 0.624 -8.452 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.386 -1.854 -8.489 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.556 -0.587 -10.147 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.546 -1.823 -10.869 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.183 -2.197 -8.347 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.675 -3.554 -9.761 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.622 -1.857 -10.294 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.721 -3.101 -11.194 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.707 -4.591 -8.696 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.675 -4.178 -10.086 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.216 -3.650 -8.449 1.00 0.00 H new ATOM 467 N ASP A 34 -1.596 0.842 -10.114 1.00 0.00 N ATOM 468 CA ASP A 34 -0.569 1.473 -10.934 1.00 0.00 C ATOM 469 C ASP A 34 0.529 2.074 -10.062 1.00 0.00 C ATOM 470 O ASP A 34 1.642 2.320 -10.529 1.00 0.00 O ATOM 471 CB ASP A 34 -1.187 2.558 -11.817 1.00 0.00 C ATOM 472 CG ASP A 34 -1.605 3.781 -11.025 1.00 0.00 C ATOM 473 OD1 ASP A 34 -2.590 3.686 -10.263 1.00 0.00 O ATOM 474 OD2 ASP A 34 -0.949 4.834 -11.169 1.00 0.00 O ATOM 0 H ASP A 34 -2.262 1.493 -9.698 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.125 0.707 -11.570 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.469 2.852 -12.582 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.055 2.150 -12.335 1.00 0.00 H new ATOM 479 N CYS A 35 0.209 2.310 -8.795 1.00 0.00 N ATOM 480 CA CYS A 35 1.167 2.883 -7.857 1.00 0.00 C ATOM 481 C CYS A 35 1.821 1.794 -7.013 1.00 0.00 C ATOM 482 O CYS A 35 1.746 1.816 -5.783 1.00 0.00 O ATOM 483 CB CYS A 35 0.475 3.902 -6.949 1.00 0.00 C ATOM 484 SG CYS A 35 -0.583 5.090 -7.835 1.00 0.00 S ATOM 0 H CYS A 35 -0.708 2.113 -8.393 1.00 0.00 H new ATOM 0 HA CYS A 35 1.944 3.387 -8.432 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.131 3.368 -6.217 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.234 4.452 -6.393 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.786 5.050 -7.344 1.00 0.00 H new ATOM 489 N LEU A 36 2.463 0.841 -7.680 1.00 0.00 N ATOM 490 CA LEU A 36 3.131 -0.258 -6.992 1.00 0.00 C ATOM 491 C LEU A 36 4.618 -0.289 -7.331 1.00 0.00 C ATOM 492 O LEU A 36 5.113 0.559 -8.074 1.00 0.00 O ATOM 493 CB LEU A 36 2.483 -1.591 -7.369 1.00 0.00 C ATOM 494 CG LEU A 36 1.170 -1.924 -6.659 1.00 0.00 C ATOM 495 CD1 LEU A 36 0.620 -3.254 -7.149 1.00 0.00 C ATOM 496 CD2 LEU A 36 1.372 -1.951 -5.151 1.00 0.00 C ATOM 0 H LEU A 36 2.535 0.807 -8.697 1.00 0.00 H new ATOM 0 HA LEU A 36 3.025 -0.100 -5.919 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.302 -1.593 -8.444 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.196 -2.390 -7.164 1.00 0.00 H new ATOM 0 HG LEU A 36 0.444 -1.146 -6.895 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.314 -3.474 -6.632 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.437 -3.199 -8.222 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.342 -4.044 -6.944 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.428 -2.189 -4.662 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.114 -2.708 -4.897 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.719 -0.975 -4.813 1.00 0.00 H new ATOM 508 N ASP A 37 5.324 -1.272 -6.784 1.00 0.00 N ATOM 509 CA ASP A 37 6.754 -1.416 -7.031 1.00 0.00 C ATOM 510 C ASP A 37 7.169 -2.883 -6.980 1.00 0.00 C ATOM 511 O ASP A 37 7.421 -3.445 -5.914 1.00 0.00 O ATOM 512 CB ASP A 37 7.553 -0.610 -6.006 1.00 0.00 C ATOM 513 CG ASP A 37 8.519 0.360 -6.658 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.427 -0.101 -7.381 1.00 0.00 O ATOM 515 OD2 ASP A 37 8.365 1.581 -6.446 1.00 0.00 O ATOM 0 H ASP A 37 4.929 -1.981 -6.166 1.00 0.00 H new ATOM 0 HA ASP A 37 6.967 -1.032 -8.029 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.865 -0.058 -5.366 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.108 -1.293 -5.363 1.00 0.00 H new ATOM 520 N PRO A 38 7.243 -3.519 -8.158 1.00 0.00 N ATOM 521 CA PRO A 38 6.946 -2.860 -9.433 1.00 0.00 C ATOM 522 C PRO A 38 5.463 -2.539 -9.588 1.00 0.00 C ATOM 523 O PRO A 38 4.619 -3.006 -8.823 1.00 0.00 O ATOM 524 CB PRO A 38 7.381 -3.892 -10.476 1.00 0.00 C ATOM 525 CG PRO A 38 7.281 -5.203 -9.776 1.00 0.00 C ATOM 526 CD PRO A 38 7.621 -4.931 -8.337 1.00 0.00 C ATOM 0 HA PRO A 38 7.456 -1.901 -9.524 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.737 -3.862 -11.355 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.398 -3.703 -10.820 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.278 -5.619 -9.868 1.00 0.00 H new ATOM 0 HG3 PRO A 38 7.968 -5.930 -10.209 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.067 -5.584 -7.663 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.680 -5.092 -8.137 1.00 0.00 H new ATOM 534 N PRO A 39 5.136 -1.723 -10.601 1.00 0.00 N ATOM 535 CA PRO A 39 3.754 -1.322 -10.880 1.00 0.00 C ATOM 536 C PRO A 39 2.911 -2.477 -11.409 1.00 0.00 C ATOM 537 O PRO A 39 3.437 -3.429 -11.988 1.00 0.00 O ATOM 538 CB PRO A 39 3.908 -0.238 -11.950 1.00 0.00 C ATOM 539 CG PRO A 39 5.203 -0.547 -12.618 1.00 0.00 C ATOM 540 CD PRO A 39 6.090 -1.129 -11.553 1.00 0.00 C ATOM 0 HA PRO A 39 3.239 -0.983 -9.981 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.081 -0.262 -12.660 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.919 0.758 -11.506 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.061 -1.253 -13.436 1.00 0.00 H new ATOM 0 HG3 PRO A 39 5.646 0.352 -13.046 1.00 0.00 H new ATOM 0 HD2 PRO A 39 6.769 -1.877 -11.961 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.706 -0.364 -11.080 1.00 0.00 H new ATOM 548 N LEU A 40 1.601 -2.388 -11.208 1.00 0.00 N ATOM 549 CA LEU A 40 0.684 -3.426 -11.666 1.00 0.00 C ATOM 550 C LEU A 40 -0.315 -2.866 -12.674 1.00 0.00 C ATOM 551 O LEU A 40 -0.295 -1.675 -12.988 1.00 0.00 O ATOM 552 CB LEU A 40 -0.062 -4.036 -10.478 1.00 0.00 C ATOM 553 CG LEU A 40 0.478 -5.370 -9.960 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.332 -5.845 -8.764 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.464 -6.416 -11.065 1.00 0.00 C ATOM 0 H LEU A 40 1.150 -1.608 -10.731 1.00 0.00 H new ATOM 0 HA LEU A 40 1.271 -4.202 -12.157 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.048 -3.318 -9.658 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.105 -4.175 -10.762 1.00 0.00 H new ATOM 0 HG LEU A 40 1.509 -5.223 -9.639 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.067 -6.795 -8.409 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.271 -5.105 -7.966 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.373 -5.976 -9.059 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.852 -7.359 -10.679 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.558 -6.560 -11.416 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.088 -6.079 -11.893 1.00 0.00 H new ATOM 567 N LYS A 41 -1.189 -3.731 -13.176 1.00 0.00 N ATOM 568 CA LYS A 41 -2.198 -3.323 -14.146 1.00 0.00 C ATOM 569 C LYS A 41 -3.543 -3.974 -13.838 1.00 0.00 C ATOM 570 O LYS A 41 -4.480 -3.309 -13.394 1.00 0.00 O ATOM 571 CB LYS A 41 -1.753 -3.692 -15.563 1.00 0.00 C ATOM 572 CG LYS A 41 -2.792 -3.383 -16.627 1.00 0.00 C ATOM 573 CD LYS A 41 -2.210 -2.534 -17.744 1.00 0.00 C ATOM 574 CE LYS A 41 -1.695 -3.394 -18.888 1.00 0.00 C ATOM 575 NZ LYS A 41 -2.700 -3.528 -19.978 1.00 0.00 N ATOM 0 H LYS A 41 -1.219 -4.720 -12.927 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.314 -2.241 -14.079 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.834 -3.155 -15.798 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.517 -4.756 -15.595 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.179 -4.314 -17.040 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.635 -2.861 -16.173 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.972 -1.849 -18.117 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.397 -1.923 -17.352 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.781 -2.956 -19.289 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.435 -4.383 -18.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.311 -4.121 -20.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.563 -3.970 -19.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.929 -2.587 -20.356 1.00 0.00 H new ATOM 589 N THR A 42 -3.632 -5.279 -14.076 1.00 0.00 N ATOM 590 CA THR A 42 -4.861 -6.020 -13.824 1.00 0.00 C ATOM 591 C THR A 42 -4.851 -6.646 -12.434 1.00 0.00 C ATOM 592 O THR A 42 -3.960 -6.375 -11.628 1.00 0.00 O ATOM 593 CB THR A 42 -5.075 -7.128 -14.872 1.00 0.00 C ATOM 594 OG1 THR A 42 -4.146 -8.196 -14.652 1.00 0.00 O ATOM 595 CG2 THR A 42 -4.901 -6.581 -16.281 1.00 0.00 C ATOM 0 H THR A 42 -2.867 -5.844 -14.443 1.00 0.00 H new ATOM 0 HA THR A 42 -5.680 -5.304 -13.891 1.00 0.00 H new ATOM 0 HB THR A 42 -6.093 -7.504 -14.768 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.289 -8.897 -15.321 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.057 -7.382 -17.004 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.628 -5.788 -16.456 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.893 -6.181 -16.394 1.00 0.00 H new ATOM 603 N ILE A 43 -5.845 -7.484 -12.160 1.00 0.00 N ATOM 604 CA ILE A 43 -5.948 -8.150 -10.867 1.00 0.00 C ATOM 605 C ILE A 43 -4.878 -9.225 -10.716 1.00 0.00 C ATOM 606 O ILE A 43 -4.873 -10.235 -11.420 1.00 0.00 O ATOM 607 CB ILE A 43 -7.335 -8.791 -10.673 1.00 0.00 C ATOM 608 CG1 ILE A 43 -8.433 -7.734 -10.810 1.00 0.00 C ATOM 609 CG2 ILE A 43 -7.417 -9.475 -9.317 1.00 0.00 C ATOM 610 CD1 ILE A 43 -9.005 -7.635 -12.207 1.00 0.00 C ATOM 0 H ILE A 43 -6.590 -7.718 -12.816 1.00 0.00 H new ATOM 0 HA ILE A 43 -5.801 -7.385 -10.105 1.00 0.00 H new ATOM 0 HB ILE A 43 -7.483 -9.544 -11.447 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.238 -7.965 -10.112 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -8.030 -6.763 -10.521 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.403 -9.923 -9.195 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -6.655 -10.252 -9.255 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.252 -8.741 -8.529 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -9.778 -6.866 -12.230 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -8.212 -7.373 -12.907 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -9.438 -8.594 -12.491 1.00 0.00 H new ATOM 622 N PRO A 44 -3.948 -9.006 -9.774 1.00 0.00 N ATOM 623 CA PRO A 44 -2.856 -9.947 -9.506 1.00 0.00 C ATOM 624 C PRO A 44 -3.348 -11.237 -8.860 1.00 0.00 C ATOM 625 O PRO A 44 -3.311 -11.386 -7.638 1.00 0.00 O ATOM 626 CB PRO A 44 -1.953 -9.176 -8.541 1.00 0.00 C ATOM 627 CG PRO A 44 -2.858 -8.200 -7.873 1.00 0.00 C ATOM 628 CD PRO A 44 -3.892 -7.824 -8.898 1.00 0.00 C ATOM 0 HA PRO A 44 -2.355 -10.261 -10.421 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.487 -9.844 -7.816 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.147 -8.669 -9.072 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.324 -8.640 -6.992 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.305 -7.323 -7.536 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.858 -7.619 -8.438 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.605 -6.928 -9.449 1.00 0.00 H new ATOM 636 N LYS A 45 -3.809 -12.169 -9.687 1.00 0.00 N ATOM 637 CA LYS A 45 -4.307 -13.449 -9.197 1.00 0.00 C ATOM 638 C LYS A 45 -3.289 -14.112 -8.275 1.00 0.00 C ATOM 639 O LYS A 45 -2.098 -13.812 -8.331 1.00 0.00 O ATOM 640 CB LYS A 45 -4.629 -14.378 -10.370 1.00 0.00 C ATOM 641 CG LYS A 45 -6.037 -14.206 -10.914 1.00 0.00 C ATOM 642 CD LYS A 45 -6.848 -15.483 -10.775 1.00 0.00 C ATOM 643 CE LYS A 45 -8.101 -15.443 -11.636 1.00 0.00 C ATOM 644 NZ LYS A 45 -8.695 -16.798 -11.814 1.00 0.00 N ATOM 0 H LYS A 45 -3.848 -12.062 -10.701 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.218 -13.262 -8.629 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.914 -14.197 -11.173 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.496 -15.412 -10.051 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.537 -13.397 -10.382 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.990 -13.916 -11.964 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.235 -16.338 -11.062 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.127 -15.627 -9.731 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.836 -14.782 -11.177 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.858 -15.022 -12.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.547 -16.728 -12.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.003 -17.423 -12.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.950 -17.190 -10.885 1.00 0.00 H new ATOM 658 N GLY A 46 -3.767 -15.017 -7.426 1.00 0.00 N ATOM 659 CA GLY A 46 -2.885 -15.709 -6.505 1.00 0.00 C ATOM 660 C GLY A 46 -2.536 -14.867 -5.293 1.00 0.00 C ATOM 661 O GLY A 46 -2.695 -13.647 -5.310 1.00 0.00 O ATOM 0 H GLY A 46 -4.749 -15.283 -7.360 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.360 -16.633 -6.177 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.969 -15.989 -7.025 1.00 0.00 H new ATOM 665 N MET A 47 -2.060 -15.520 -4.238 1.00 0.00 N ATOM 666 CA MET A 47 -1.688 -14.823 -3.012 1.00 0.00 C ATOM 667 C MET A 47 -0.735 -13.670 -3.311 1.00 0.00 C ATOM 668 O MET A 47 0.451 -13.882 -3.561 1.00 0.00 O ATOM 669 CB MET A 47 -1.038 -15.794 -2.025 1.00 0.00 C ATOM 670 CG MET A 47 -0.503 -15.120 -0.772 1.00 0.00 C ATOM 671 SD MET A 47 -0.224 -16.283 0.577 1.00 0.00 S ATOM 672 CE MET A 47 -0.108 -15.164 1.970 1.00 0.00 C ATOM 0 H MET A 47 -1.923 -16.530 -4.207 1.00 0.00 H new ATOM 0 HA MET A 47 -2.595 -14.416 -2.565 1.00 0.00 H new ATOM 0 HB2 MET A 47 -1.769 -16.550 -1.737 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.221 -16.314 -2.525 1.00 0.00 H new ATOM 0 HG2 MET A 47 0.432 -14.613 -1.008 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.208 -14.355 -0.447 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.135 -15.728 2.870 1.00 0.00 H new ATOM 0 HE2 MET A 47 0.673 -14.428 1.781 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.062 -14.654 2.108 1.00 0.00 H new ATOM 682 N TRP A 48 -1.262 -12.451 -3.282 1.00 0.00 N ATOM 683 CA TRP A 48 -0.458 -11.264 -3.550 1.00 0.00 C ATOM 684 C TRP A 48 0.015 -10.623 -2.250 1.00 0.00 C ATOM 685 O TRP A 48 -0.688 -10.655 -1.240 1.00 0.00 O ATOM 686 CB TRP A 48 -1.261 -10.253 -4.370 1.00 0.00 C ATOM 687 CG TRP A 48 -0.464 -9.049 -4.773 1.00 0.00 C ATOM 688 CD1 TRP A 48 0.345 -8.930 -5.866 1.00 0.00 C ATOM 689 CD2 TRP A 48 -0.400 -7.795 -4.085 1.00 0.00 C ATOM 690 NE1 TRP A 48 0.909 -7.677 -5.900 1.00 0.00 N ATOM 691 CE2 TRP A 48 0.467 -6.961 -4.818 1.00 0.00 C ATOM 692 CE3 TRP A 48 -0.991 -7.294 -2.922 1.00 0.00 C ATOM 693 CZ2 TRP A 48 0.756 -5.658 -4.425 1.00 0.00 C ATOM 694 CZ3 TRP A 48 -0.704 -6.000 -2.532 1.00 0.00 C ATOM 695 CH2 TRP A 48 0.163 -5.193 -3.282 1.00 0.00 C ATOM 0 H TRP A 48 -2.242 -12.259 -3.076 1.00 0.00 H new ATOM 0 HA TRP A 48 0.418 -11.570 -4.122 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.643 -10.744 -5.265 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.126 -9.930 -3.790 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.517 -9.706 -6.597 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.552 -7.335 -6.614 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.661 -7.908 -2.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.424 -5.035 -5.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.155 -5.604 -1.634 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.367 -4.185 -2.952 1.00 0.00 H new ATOM 706 N ILE A 49 1.210 -10.041 -2.283 1.00 0.00 N ATOM 707 CA ILE A 49 1.774 -9.391 -1.107 1.00 0.00 C ATOM 708 C ILE A 49 2.493 -8.100 -1.485 1.00 0.00 C ATOM 709 O ILE A 49 3.359 -8.092 -2.360 1.00 0.00 O ATOM 710 CB ILE A 49 2.760 -10.317 -0.371 1.00 0.00 C ATOM 711 CG1 ILE A 49 2.126 -11.691 -0.139 1.00 0.00 C ATOM 712 CG2 ILE A 49 3.185 -9.695 0.951 1.00 0.00 C ATOM 713 CD1 ILE A 49 3.059 -12.683 0.519 1.00 0.00 C ATOM 0 H ILE A 49 1.805 -10.007 -3.111 1.00 0.00 H new ATOM 0 HA ILE A 49 0.941 -9.160 -0.444 1.00 0.00 H new ATOM 0 HB ILE A 49 3.647 -10.446 -0.992 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.238 -11.572 0.482 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.794 -12.095 -1.095 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.882 -10.361 1.459 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.670 -8.737 0.763 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.308 -9.540 1.579 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.543 -13.634 0.653 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.936 -12.831 -0.111 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.371 -12.300 1.491 1.00 0.00 H new ATOM 725 N CYS A 50 2.130 -7.010 -0.817 1.00 0.00 N ATOM 726 CA CYS A 50 2.741 -5.713 -1.080 1.00 0.00 C ATOM 727 C CYS A 50 4.262 -5.803 -1.010 1.00 0.00 C ATOM 728 O CYS A 50 4.828 -6.659 -0.329 1.00 0.00 O ATOM 729 CB CYS A 50 2.234 -4.674 -0.077 1.00 0.00 C ATOM 730 SG CYS A 50 2.898 -4.881 1.607 1.00 0.00 S ATOM 0 H CYS A 50 1.415 -7.000 -0.089 1.00 0.00 H new ATOM 0 HA CYS A 50 2.459 -5.405 -2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.493 -3.679 -0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.146 -4.725 -0.036 1.00 0.00 H new ATOM 0 HG CYS A 50 1.938 -4.742 2.472 1.00 0.00 H new ATOM 735 N PRO A 51 4.942 -4.900 -1.731 1.00 0.00 N ATOM 736 CA PRO A 51 6.407 -4.856 -1.768 1.00 0.00 C ATOM 737 C PRO A 51 7.006 -4.394 -0.443 1.00 0.00 C ATOM 738 O PRO A 51 8.211 -4.512 -0.222 1.00 0.00 O ATOM 739 CB PRO A 51 6.704 -3.839 -2.872 1.00 0.00 C ATOM 740 CG PRO A 51 5.498 -2.966 -2.919 1.00 0.00 C ATOM 741 CD PRO A 51 4.334 -3.851 -2.567 1.00 0.00 C ATOM 0 HA PRO A 51 6.840 -5.840 -1.949 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.601 -3.262 -2.648 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.873 -4.332 -3.829 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.587 -2.139 -2.215 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.371 -2.529 -3.909 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.562 -3.303 -2.026 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.864 -4.269 -3.457 1.00 0.00 H new ATOM 749 N ARG A 52 6.157 -3.870 0.434 1.00 0.00 N ATOM 750 CA ARG A 52 6.603 -3.390 1.736 1.00 0.00 C ATOM 751 C ARG A 52 6.817 -4.554 2.700 1.00 0.00 C ATOM 752 O ARG A 52 7.589 -4.450 3.654 1.00 0.00 O ATOM 753 CB ARG A 52 5.583 -2.411 2.320 1.00 0.00 C ATOM 754 CG ARG A 52 6.132 -1.008 2.522 1.00 0.00 C ATOM 755 CD ARG A 52 7.077 -0.946 3.712 1.00 0.00 C ATOM 756 NE ARG A 52 6.894 0.275 4.493 1.00 0.00 N ATOM 757 CZ ARG A 52 7.348 1.465 4.115 1.00 0.00 C ATOM 758 NH1 ARG A 52 8.008 1.594 2.972 1.00 0.00 N ATOM 759 NH2 ARG A 52 7.141 2.528 4.880 1.00 0.00 N ATOM 0 H ARG A 52 5.156 -3.767 0.267 1.00 0.00 H new ATOM 0 HA ARG A 52 7.553 -2.874 1.599 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.719 -2.362 1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.230 -2.795 3.277 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.657 -0.688 1.622 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.307 -0.312 2.674 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.912 -1.813 4.351 1.00 0.00 H new ATOM 0 HD3 ARG A 52 8.107 -1.000 3.360 1.00 0.00 H new ATOM 0 HE ARG A 52 6.390 0.210 5.377 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.168 0.778 2.381 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.355 2.509 2.684 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.633 2.432 5.759 1.00 0.00 H new ATOM 0 HH22 ARG A 52 7.490 3.441 4.589 1.00 0.00 H new ATOM 773 N CYS A 53 6.127 -5.660 2.446 1.00 0.00 N ATOM 774 CA CYS A 53 6.239 -6.843 3.290 1.00 0.00 C ATOM 775 C CYS A 53 7.422 -7.707 2.862 1.00 0.00 C ATOM 776 O CYS A 53 8.278 -8.051 3.676 1.00 0.00 O ATOM 777 CB CYS A 53 4.948 -7.662 3.231 1.00 0.00 C ATOM 778 SG CYS A 53 3.645 -7.078 4.362 1.00 0.00 S ATOM 0 H CYS A 53 5.483 -5.762 1.661 1.00 0.00 H new ATOM 0 HA CYS A 53 6.405 -6.512 4.315 1.00 0.00 H new ATOM 0 HB2 CYS A 53 4.564 -7.643 2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.179 -8.701 3.465 1.00 0.00 H new ATOM 0 HG CYS A 53 2.964 -6.131 3.787 1.00 0.00 H new ATOM 783 N GLN A 54 7.462 -8.052 1.579 1.00 0.00 N ATOM 784 CA GLN A 54 8.540 -8.875 1.043 1.00 0.00 C ATOM 785 C GLN A 54 9.902 -8.294 1.408 1.00 0.00 C ATOM 786 O GLN A 54 10.878 -9.027 1.566 1.00 0.00 O ATOM 787 CB GLN A 54 8.412 -8.993 -0.477 1.00 0.00 C ATOM 788 CG GLN A 54 7.224 -9.828 -0.925 1.00 0.00 C ATOM 789 CD GLN A 54 7.631 -11.196 -1.434 1.00 0.00 C ATOM 790 OE1 GLN A 54 8.482 -11.863 -0.845 1.00 0.00 O ATOM 791 NE2 GLN A 54 7.023 -11.624 -2.535 1.00 0.00 N ATOM 0 H GLN A 54 6.761 -7.775 0.892 1.00 0.00 H new ATOM 0 HA GLN A 54 8.460 -9.868 1.485 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.325 -7.994 -0.904 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.326 -9.432 -0.877 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.532 -9.946 -0.091 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.687 -9.297 -1.711 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.323 -11.039 -2.992 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.256 -12.538 -2.924 1.00 0.00 H new