USER MOD reduce.3.24.130724 H: found=0, std=0, add=579, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 568 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 74 CYS SG : rot 147:sc= 0.183 USER MOD Set 1.2: A 79 HIS :FLIP no HD1:sc= 0.27 F(o=-0.19,f=0.45) USER MOD Set 2.1: A 67 CYS SG : rot 141:sc= 2.1 USER MOD Set 2.2: A 70 CYS SG : rot -45:sc= 1.39 USER MOD Set 2.3: A 83 HIS : no HE2:sc= 0.797 K(o=4.7,f=-2.5) USER MOD Set 2.4: A 88 HIS : no HD1:sc= 0.387 K(o=4.7,f=-2.8) USER MOD Set 3.1: A 40 CYS SG : rot 122:sc= 2.25 USER MOD Set 3.2: A 43 CYS SG : rot -43:sc= 1.14 USER MOD Set 3.3: A 56 HIS : no HE2:sc= 0.282 K(o=4,f=-2.1) USER MOD Set 3.4: A 60 HIS : no HD1:sc= 0.37 K(o=4,f=-1.6) USER MOD Set 4.1: A 45 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 47 SER OG : rot 87:sc= 0.579 USER MOD Set 4.3: A 52 ASN : amide:sc= 0.583 K(o=1.2,f=0.34) USER MOD Set 5.1: A 23 HIS : no HD1:sc=-0.00863 X(o=-0.0086,f=-0.038) USER MOD Set 5.2: A 24 SER OG : rot 180:sc= 0 USER MOD Set 6.1: A 12 CYS SG : rot 110:sc= 1.64 USER MOD Set 6.2: A 15 CYS SG : rot -39:sc= 2.4 USER MOD Set 6.3: A 17 LYS NZ :NH3+ 167:sc= 1.35 (180deg=-0.247) USER MOD Set 6.4: A 28 HIS : no HD1:sc= 0.206 K(o=5.6,f=1.9) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0607 K(o=-0.061,f=-0.88) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.0382 X(o=-0.038,f=-0.42) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 SER OG : rot 180:sc= 0.124 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 LYS NZ :NH3+ 142:sc= 1.23 (180deg=0.335) USER MOD ----------------------------------------------------------------- ATOM 109 N PHE A 10 14.711 17.908 -0.820 1.00 0.00 N ATOM 110 CA PHE A 10 15.077 16.729 -1.618 1.00 0.00 C ATOM 111 C PHE A 10 13.824 16.122 -2.276 1.00 0.00 C ATOM 112 O PHE A 10 12.778 16.045 -1.633 1.00 0.00 O ATOM 113 CB PHE A 10 15.781 15.712 -0.703 1.00 0.00 C ATOM 114 CG PHE A 10 17.094 16.195 -0.108 1.00 0.00 C ATOM 115 CD1 PHE A 10 17.097 16.970 1.069 1.00 0.00 C ATOM 116 CD2 PHE A 10 18.312 15.868 -0.730 1.00 0.00 C ATOM 117 CE1 PHE A 10 18.312 17.424 1.613 1.00 0.00 C ATOM 118 CE2 PHE A 10 19.528 16.316 -0.182 1.00 0.00 C ATOM 119 CZ PHE A 10 19.528 17.093 0.990 1.00 0.00 C ATOM 0 HA PHE A 10 15.759 17.014 -2.419 1.00 0.00 H new ATOM 0 HB2 PHE A 10 15.105 15.447 0.110 1.00 0.00 H new ATOM 0 HB3 PHE A 10 15.969 14.801 -1.272 1.00 0.00 H new ATOM 0 HD1 PHE A 10 16.164 17.216 1.554 1.00 0.00 H new ATOM 0 HD2 PHE A 10 18.314 15.272 -1.630 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.311 18.027 2.509 1.00 0.00 H new ATOM 0 HE2 PHE A 10 20.462 16.063 -0.662 1.00 0.00 H new ATOM 0 HZ PHE A 10 20.462 17.435 1.411 1.00 0.00 H new ATOM 129 N THR A 11 13.904 15.680 -3.536 1.00 0.00 N ATOM 130 CA THR A 11 12.727 15.282 -4.336 1.00 0.00 C ATOM 131 C THR A 11 12.947 13.963 -5.091 1.00 0.00 C ATOM 132 O THR A 11 13.982 13.776 -5.733 1.00 0.00 O ATOM 133 CB THR A 11 12.357 16.401 -5.325 1.00 0.00 C ATOM 134 OG1 THR A 11 12.212 17.636 -4.648 1.00 0.00 O ATOM 135 CG2 THR A 11 11.039 16.145 -6.051 1.00 0.00 C ATOM 0 H THR A 11 14.788 15.586 -4.037 1.00 0.00 H new ATOM 0 HA THR A 11 11.905 15.120 -3.639 1.00 0.00 H new ATOM 0 HB THR A 11 13.171 16.427 -6.049 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.978 18.337 -5.292 1.00 0.00 H new ATOM 0 HG21 THR A 11 10.834 16.969 -6.734 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.109 15.215 -6.615 1.00 0.00 H new ATOM 0 HG23 THR A 11 10.232 16.067 -5.323 1.00 0.00 H new ATOM 143 N CYS A 12 11.949 13.073 -5.047 1.00 0.00 N ATOM 144 CA CYS A 12 11.885 11.820 -5.800 1.00 0.00 C ATOM 145 C CYS A 12 11.496 12.080 -7.266 1.00 0.00 C ATOM 146 O CYS A 12 10.452 12.675 -7.548 1.00 0.00 O ATOM 147 CB CYS A 12 10.879 10.910 -5.080 1.00 0.00 C ATOM 148 SG CYS A 12 10.697 9.331 -5.958 1.00 0.00 S ATOM 0 H CYS A 12 11.128 13.215 -4.458 1.00 0.00 H new ATOM 0 HA CYS A 12 12.859 11.332 -5.835 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.213 10.727 -4.059 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.912 11.409 -5.015 1.00 0.00 H new ATOM 0 HG CYS A 12 11.232 8.379 -5.254 1.00 0.00 H new ATOM 153 N GLU A 13 12.308 11.614 -8.216 1.00 0.00 N ATOM 154 CA GLU A 13 12.013 11.701 -9.653 1.00 0.00 C ATOM 155 C GLU A 13 11.064 10.596 -10.163 1.00 0.00 C ATOM 156 O GLU A 13 10.624 10.649 -11.315 1.00 0.00 O ATOM 157 CB GLU A 13 13.313 11.777 -10.481 1.00 0.00 C ATOM 158 CG GLU A 13 14.221 10.538 -10.420 1.00 0.00 C ATOM 159 CD GLU A 13 15.250 10.625 -9.277 1.00 0.00 C ATOM 160 OE1 GLU A 13 14.877 10.410 -8.100 1.00 0.00 O ATOM 161 OE2 GLU A 13 16.440 10.917 -9.554 1.00 0.00 O ATOM 0 H GLU A 13 13.198 11.161 -8.011 1.00 0.00 H new ATOM 0 HA GLU A 13 11.464 12.632 -9.795 1.00 0.00 H new ATOM 0 HB2 GLU A 13 13.047 11.958 -11.523 1.00 0.00 H new ATOM 0 HB3 GLU A 13 13.886 12.641 -10.143 1.00 0.00 H new ATOM 0 HG2 GLU A 13 13.608 9.647 -10.287 1.00 0.00 H new ATOM 0 HG3 GLU A 13 14.744 10.426 -11.370 1.00 0.00 H new ATOM 168 N TYR A 14 10.724 9.607 -9.323 1.00 0.00 N ATOM 169 CA TYR A 14 9.885 8.459 -9.698 1.00 0.00 C ATOM 170 C TYR A 14 8.405 8.622 -9.302 1.00 0.00 C ATOM 171 O TYR A 14 7.535 8.102 -10.009 1.00 0.00 O ATOM 172 CB TYR A 14 10.466 7.178 -9.084 1.00 0.00 C ATOM 173 CG TYR A 14 11.862 6.805 -9.548 1.00 0.00 C ATOM 174 CD1 TYR A 14 12.032 6.006 -10.695 1.00 0.00 C ATOM 175 CD2 TYR A 14 12.989 7.237 -8.819 1.00 0.00 C ATOM 176 CE1 TYR A 14 13.325 5.639 -11.115 1.00 0.00 C ATOM 177 CE2 TYR A 14 14.284 6.878 -9.241 1.00 0.00 C ATOM 178 CZ TYR A 14 14.456 6.075 -10.390 1.00 0.00 C ATOM 179 OH TYR A 14 15.703 5.720 -10.805 1.00 0.00 O ATOM 0 H TYR A 14 11.029 9.582 -8.350 1.00 0.00 H new ATOM 0 HA TYR A 14 9.899 8.397 -10.786 1.00 0.00 H new ATOM 0 HB2 TYR A 14 10.480 7.290 -8.000 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.794 6.350 -9.310 1.00 0.00 H new ATOM 0 HD1 TYR A 14 11.169 5.674 -11.254 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.859 7.844 -7.935 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.452 5.023 -11.993 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.146 7.217 -8.686 1.00 0.00 H new ATOM 0 HH TYR A 14 16.371 6.102 -10.198 1.00 0.00 H new ATOM 189 N CYS A 15 8.109 9.342 -8.209 1.00 0.00 N ATOM 190 CA CYS A 15 6.741 9.604 -7.727 1.00 0.00 C ATOM 191 C CYS A 15 6.461 11.064 -7.286 1.00 0.00 C ATOM 192 O CYS A 15 5.394 11.360 -6.741 1.00 0.00 O ATOM 193 CB CYS A 15 6.347 8.547 -6.680 1.00 0.00 C ATOM 194 SG CYS A 15 7.289 8.698 -5.148 1.00 0.00 S ATOM 0 H CYS A 15 8.827 9.768 -7.623 1.00 0.00 H new ATOM 0 HA CYS A 15 6.079 9.500 -8.586 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.284 8.640 -6.458 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.500 7.552 -7.099 1.00 0.00 H new ATOM 0 HG CYS A 15 8.525 8.991 -5.426 1.00 0.00 H new ATOM 199 N ASN A 16 7.393 11.990 -7.557 1.00 0.00 N ATOM 200 CA ASN A 16 7.288 13.435 -7.291 1.00 0.00 C ATOM 201 C ASN A 16 7.043 13.817 -5.809 1.00 0.00 C ATOM 202 O ASN A 16 6.526 14.900 -5.511 1.00 0.00 O ATOM 203 CB ASN A 16 6.308 14.073 -8.300 1.00 0.00 C ATOM 204 CG ASN A 16 6.464 15.582 -8.450 1.00 0.00 C ATOM 205 OD1 ASN A 16 7.516 16.167 -8.224 1.00 0.00 O ATOM 206 ND2 ASN A 16 5.428 16.264 -8.883 1.00 0.00 N ATOM 0 H ASN A 16 8.283 11.741 -7.988 1.00 0.00 H new ATOM 0 HA ASN A 16 8.272 13.873 -7.458 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.451 13.605 -9.274 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.287 13.853 -7.987 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.505 17.271 -9.028 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.547 15.787 -9.074 1.00 0.00 H new ATOM 213 N LYS A 17 7.417 12.940 -4.868 1.00 0.00 N ATOM 214 CA LYS A 17 7.400 13.211 -3.419 1.00 0.00 C ATOM 215 C LYS A 17 8.576 14.087 -2.995 1.00 0.00 C ATOM 216 O LYS A 17 9.647 14.046 -3.601 1.00 0.00 O ATOM 217 CB LYS A 17 7.410 11.899 -2.629 1.00 0.00 C ATOM 218 CG LYS A 17 6.059 11.184 -2.682 1.00 0.00 C ATOM 219 CD LYS A 17 6.180 9.850 -1.930 1.00 0.00 C ATOM 220 CE LYS A 17 4.965 8.933 -2.092 1.00 0.00 C ATOM 221 NZ LYS A 17 4.668 8.639 -3.520 1.00 0.00 N ATOM 0 H LYS A 17 7.747 12.002 -5.095 1.00 0.00 H new ATOM 0 HA LYS A 17 6.481 13.755 -3.198 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.183 11.242 -3.028 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.671 12.104 -1.591 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.285 11.804 -2.230 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.764 11.009 -3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.068 9.325 -2.282 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.330 10.054 -0.870 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.144 7.999 -1.560 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.095 9.401 -1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.990 7.853 -3.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.260 9.483 -3.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.547 8.375 -4.010 1.00 0.00 H new ATOM 235 N VAL A 18 8.377 14.844 -1.919 1.00 0.00 N ATOM 236 CA VAL A 18 9.345 15.808 -1.367 1.00 0.00 C ATOM 237 C VAL A 18 9.683 15.465 0.089 1.00 0.00 C ATOM 238 O VAL A 18 8.802 15.120 0.880 1.00 0.00 O ATOM 239 CB VAL A 18 8.826 17.253 -1.523 1.00 0.00 C ATOM 240 CG1 VAL A 18 9.844 18.275 -1.013 1.00 0.00 C ATOM 241 CG2 VAL A 18 8.546 17.602 -2.992 1.00 0.00 C ATOM 0 H VAL A 18 7.510 14.807 -1.384 1.00 0.00 H new ATOM 0 HA VAL A 18 10.272 15.738 -1.935 1.00 0.00 H new ATOM 0 HB VAL A 18 7.908 17.299 -0.938 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.444 19.281 -1.139 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.044 18.094 0.043 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.770 18.179 -1.579 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.182 18.627 -3.059 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.464 17.504 -3.571 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.792 16.923 -3.390 1.00 0.00 H new ATOM 251 N PHE A 19 10.968 15.563 0.437 1.00 0.00 N ATOM 252 CA PHE A 19 11.574 15.144 1.704 1.00 0.00 C ATOM 253 C PHE A 19 12.497 16.238 2.273 1.00 0.00 C ATOM 254 O PHE A 19 13.102 17.019 1.531 1.00 0.00 O ATOM 255 CB PHE A 19 12.343 13.825 1.486 1.00 0.00 C ATOM 256 CG PHE A 19 11.491 12.688 0.943 1.00 0.00 C ATOM 257 CD1 PHE A 19 10.767 11.859 1.820 1.00 0.00 C ATOM 258 CD2 PHE A 19 11.381 12.491 -0.447 1.00 0.00 C ATOM 259 CE1 PHE A 19 9.908 10.866 1.309 1.00 0.00 C ATOM 260 CE2 PHE A 19 10.523 11.499 -0.957 1.00 0.00 C ATOM 261 CZ PHE A 19 9.771 10.696 -0.080 1.00 0.00 C ATOM 0 H PHE A 19 11.658 15.963 -0.199 1.00 0.00 H new ATOM 0 HA PHE A 19 10.785 14.981 2.438 1.00 0.00 H new ATOM 0 HB2 PHE A 19 13.167 14.008 0.796 1.00 0.00 H new ATOM 0 HB3 PHE A 19 12.783 13.514 2.433 1.00 0.00 H new ATOM 0 HD1 PHE A 19 10.870 11.984 2.888 1.00 0.00 H new ATOM 0 HD2 PHE A 19 11.957 13.104 -1.124 1.00 0.00 H new ATOM 0 HE1 PHE A 19 9.353 10.234 1.986 1.00 0.00 H new ATOM 0 HE2 PHE A 19 10.442 11.354 -2.024 1.00 0.00 H new ATOM 0 HZ PHE A 19 9.092 9.953 -0.472 1.00 0.00 H new ATOM 271 N LYS A 20 12.621 16.282 3.606 1.00 0.00 N ATOM 272 CA LYS A 20 13.393 17.301 4.346 1.00 0.00 C ATOM 273 C LYS A 20 14.902 17.005 4.427 1.00 0.00 C ATOM 274 O LYS A 20 15.692 17.911 4.683 1.00 0.00 O ATOM 275 CB LYS A 20 12.747 17.460 5.738 1.00 0.00 C ATOM 276 CG LYS A 20 13.268 18.669 6.530 1.00 0.00 C ATOM 277 CD LYS A 20 12.468 18.871 7.823 1.00 0.00 C ATOM 278 CE LYS A 20 13.037 20.057 8.612 1.00 0.00 C ATOM 279 NZ LYS A 20 12.278 20.293 9.868 1.00 0.00 N ATOM 0 H LYS A 20 12.179 15.596 4.218 1.00 0.00 H new ATOM 0 HA LYS A 20 13.346 18.242 3.798 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.668 17.554 5.619 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.926 16.554 6.317 1.00 0.00 H new ATOM 0 HG2 LYS A 20 14.321 18.524 6.770 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.202 19.566 5.914 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.419 19.050 7.587 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.508 17.967 8.430 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.084 19.868 8.849 1.00 0.00 H new ATOM 0 HE3 LYS A 20 13.007 20.954 7.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.690 21.102 10.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.284 20.497 9.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.328 19.445 10.468 1.00 0.00 H new ATOM 293 N PHE A 21 15.309 15.753 4.200 1.00 0.00 N ATOM 294 CA PHE A 21 16.692 15.287 4.371 1.00 0.00 C ATOM 295 C PHE A 21 17.124 14.290 3.285 1.00 0.00 C ATOM 296 O PHE A 21 16.302 13.549 2.736 1.00 0.00 O ATOM 297 CB PHE A 21 16.849 14.650 5.762 1.00 0.00 C ATOM 298 CG PHE A 21 16.451 15.530 6.936 1.00 0.00 C ATOM 299 CD1 PHE A 21 17.279 16.597 7.333 1.00 0.00 C ATOM 300 CD2 PHE A 21 15.255 15.277 7.638 1.00 0.00 C ATOM 301 CE1 PHE A 21 16.912 17.407 8.423 1.00 0.00 C ATOM 302 CE2 PHE A 21 14.893 16.083 8.731 1.00 0.00 C ATOM 303 CZ PHE A 21 15.722 17.149 9.126 1.00 0.00 C ATOM 0 H PHE A 21 14.675 15.018 3.886 1.00 0.00 H new ATOM 0 HA PHE A 21 17.342 16.157 4.276 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.251 13.739 5.794 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.890 14.353 5.890 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.197 16.794 6.800 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.615 14.461 7.335 1.00 0.00 H new ATOM 0 HE1 PHE A 21 17.546 18.229 8.721 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.978 15.884 9.268 1.00 0.00 H new ATOM 0 HZ PHE A 21 15.445 17.767 9.967 1.00 0.00 H new ATOM 313 N LYS A 22 18.439 14.224 3.028 1.00 0.00 N ATOM 314 CA LYS A 22 19.052 13.332 2.029 1.00 0.00 C ATOM 315 C LYS A 22 18.816 11.854 2.345 1.00 0.00 C ATOM 316 O LYS A 22 18.432 11.091 1.462 1.00 0.00 O ATOM 317 CB LYS A 22 20.555 13.654 1.932 1.00 0.00 C ATOM 318 CG LYS A 22 21.212 13.019 0.698 1.00 0.00 C ATOM 319 CD LYS A 22 22.685 13.438 0.595 1.00 0.00 C ATOM 320 CE LYS A 22 23.319 12.850 -0.670 1.00 0.00 C ATOM 321 NZ LYS A 22 24.753 13.229 -0.791 1.00 0.00 N ATOM 0 H LYS A 22 19.122 14.801 3.519 1.00 0.00 H new ATOM 0 HA LYS A 22 18.576 13.510 1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.690 14.735 1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 22 21.058 13.299 2.831 1.00 0.00 H new ATOM 0 HG2 LYS A 22 21.141 11.933 0.759 1.00 0.00 H new ATOM 0 HG3 LYS A 22 20.678 13.323 -0.202 1.00 0.00 H new ATOM 0 HD2 LYS A 22 22.760 14.525 0.576 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.230 13.096 1.475 1.00 0.00 H new ATOM 0 HE2 LYS A 22 23.229 11.764 -0.651 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.774 13.200 -1.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 25.150 12.814 -1.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 24.836 14.265 -0.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 25.277 12.873 0.034 1.00 0.00 H new ATOM 335 N HIS A 23 18.982 11.458 3.611 1.00 0.00 N ATOM 336 CA HIS A 23 18.762 10.076 4.060 1.00 0.00 C ATOM 337 C HIS A 23 17.293 9.643 3.916 1.00 0.00 C ATOM 338 O HIS A 23 17.030 8.502 3.539 1.00 0.00 O ATOM 339 CB HIS A 23 19.271 9.895 5.498 1.00 0.00 C ATOM 340 CG HIS A 23 18.535 10.702 6.539 1.00 0.00 C ATOM 341 ND1 HIS A 23 17.374 10.345 7.192 1.00 0.00 N ATOM 342 CD2 HIS A 23 18.897 11.933 7.015 1.00 0.00 C ATOM 343 CE1 HIS A 23 17.040 11.341 8.030 1.00 0.00 C ATOM 344 NE2 HIS A 23 17.949 12.330 7.968 1.00 0.00 N ATOM 0 H HIS A 23 19.274 12.088 4.358 1.00 0.00 H new ATOM 0 HA HIS A 23 19.338 9.419 3.408 1.00 0.00 H new ATOM 0 HB2 HIS A 23 19.202 8.840 5.762 1.00 0.00 H new ATOM 0 HB3 HIS A 23 20.327 10.164 5.531 1.00 0.00 H new ATOM 0 HD2 HIS A 23 19.763 12.501 6.709 1.00 0.00 H new ATOM 0 HE1 HIS A 23 16.165 11.346 8.664 1.00 0.00 H new ATOM 0 HE2 HIS A 23 17.949 13.196 8.507 1.00 0.00 H new ATOM 352 N SER A 24 16.340 10.554 4.139 1.00 0.00 N ATOM 353 CA SER A 24 14.904 10.286 3.952 1.00 0.00 C ATOM 354 C SER A 24 14.565 9.977 2.490 1.00 0.00 C ATOM 355 O SER A 24 13.878 8.990 2.221 1.00 0.00 O ATOM 356 CB SER A 24 14.055 11.460 4.451 1.00 0.00 C ATOM 357 OG SER A 24 14.305 11.697 5.828 1.00 0.00 O ATOM 0 H SER A 24 16.540 11.503 4.456 1.00 0.00 H new ATOM 0 HA SER A 24 14.668 9.403 4.545 1.00 0.00 H new ATOM 0 HB2 SER A 24 14.284 12.355 3.873 1.00 0.00 H new ATOM 0 HB3 SER A 24 12.998 11.244 4.298 1.00 0.00 H new ATOM 0 HG SER A 24 13.758 12.450 6.135 1.00 0.00 H new ATOM 363 N LEU A 25 15.106 10.746 1.534 1.00 0.00 N ATOM 364 CA LEU A 25 14.979 10.433 0.105 1.00 0.00 C ATOM 365 C LEU A 25 15.717 9.134 -0.264 1.00 0.00 C ATOM 366 O LEU A 25 15.146 8.288 -0.944 1.00 0.00 O ATOM 367 CB LEU A 25 15.450 11.630 -0.746 1.00 0.00 C ATOM 368 CG LEU A 25 15.436 11.350 -2.265 1.00 0.00 C ATOM 369 CD1 LEU A 25 14.038 11.039 -2.800 1.00 0.00 C ATOM 370 CD2 LEU A 25 15.970 12.551 -3.039 1.00 0.00 C ATOM 0 H LEU A 25 15.639 11.594 1.728 1.00 0.00 H new ATOM 0 HA LEU A 25 13.926 10.258 -0.115 1.00 0.00 H new ATOM 0 HB2 LEU A 25 14.811 12.488 -0.537 1.00 0.00 H new ATOM 0 HB3 LEU A 25 16.461 11.904 -0.445 1.00 0.00 H new ATOM 0 HG LEU A 25 16.071 10.476 -2.409 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.092 10.851 -3.872 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.644 10.156 -2.296 1.00 0.00 H new ATOM 0 HD13 LEU A 25 13.380 11.888 -2.613 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.952 12.333 -4.107 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.346 13.422 -2.836 1.00 0.00 H new ATOM 0 HD23 LEU A 25 16.994 12.758 -2.728 1.00 0.00 H new ATOM 382 N GLN A 26 16.954 8.931 0.197 1.00 0.00 N ATOM 383 CA GLN A 26 17.734 7.722 -0.119 1.00 0.00 C ATOM 384 C GLN A 26 17.064 6.430 0.375 1.00 0.00 C ATOM 385 O GLN A 26 17.049 5.429 -0.343 1.00 0.00 O ATOM 386 CB GLN A 26 19.150 7.850 0.470 1.00 0.00 C ATOM 387 CG GLN A 26 20.056 8.781 -0.357 1.00 0.00 C ATOM 388 CD GLN A 26 20.429 8.240 -1.741 1.00 0.00 C ATOM 389 OE1 GLN A 26 20.278 7.068 -2.065 1.00 0.00 O ATOM 390 NE2 GLN A 26 20.943 9.075 -2.619 1.00 0.00 N ATOM 0 H GLN A 26 17.445 9.594 0.797 1.00 0.00 H new ATOM 0 HA GLN A 26 17.788 7.647 -1.205 1.00 0.00 H new ATOM 0 HB2 GLN A 26 19.082 8.228 1.490 1.00 0.00 H new ATOM 0 HB3 GLN A 26 19.606 6.862 0.526 1.00 0.00 H new ATOM 0 HG2 GLN A 26 19.554 9.741 -0.479 1.00 0.00 H new ATOM 0 HG3 GLN A 26 20.971 8.969 0.204 1.00 0.00 H new ATOM 0 HE21 GLN A 26 21.078 10.055 -2.372 1.00 0.00 H new ATOM 0 HE22 GLN A 26 21.206 8.742 -3.546 1.00 0.00 H new ATOM 399 N ALA A 27 16.455 6.451 1.563 1.00 0.00 N ATOM 400 CA ALA A 27 15.686 5.327 2.090 1.00 0.00 C ATOM 401 C ALA A 27 14.339 5.139 1.368 1.00 0.00 C ATOM 402 O ALA A 27 13.911 4.002 1.160 1.00 0.00 O ATOM 403 CB ALA A 27 15.508 5.540 3.593 1.00 0.00 C ATOM 0 H ALA A 27 16.483 7.256 2.189 1.00 0.00 H new ATOM 0 HA ALA A 27 16.233 4.401 1.909 1.00 0.00 H new ATOM 0 HB1 ALA A 27 14.936 4.713 4.012 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.486 5.585 4.072 1.00 0.00 H new ATOM 0 HB3 ALA A 27 14.975 6.475 3.767 1.00 0.00 H new ATOM 409 N HIS A 28 13.697 6.226 0.922 1.00 0.00 N ATOM 410 CA HIS A 28 12.499 6.167 0.081 1.00 0.00 C ATOM 411 C HIS A 28 12.789 5.546 -1.298 1.00 0.00 C ATOM 412 O HIS A 28 12.038 4.686 -1.756 1.00 0.00 O ATOM 413 CB HIS A 28 11.892 7.573 -0.057 1.00 0.00 C ATOM 414 CG HIS A 28 10.798 7.625 -1.087 1.00 0.00 C ATOM 415 ND1 HIS A 28 9.539 7.092 -0.955 1.00 0.00 N ATOM 416 CD2 HIS A 28 10.913 8.092 -2.367 1.00 0.00 C ATOM 417 CE1 HIS A 28 8.903 7.226 -2.125 1.00 0.00 C ATOM 418 NE2 HIS A 28 9.700 7.832 -3.039 1.00 0.00 N ATOM 0 H HIS A 28 13.998 7.177 1.137 1.00 0.00 H new ATOM 0 HA HIS A 28 11.775 5.514 0.568 1.00 0.00 H new ATOM 0 HB2 HIS A 28 11.495 7.891 0.907 1.00 0.00 H new ATOM 0 HB3 HIS A 28 12.676 8.280 -0.328 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.781 8.576 -2.790 1.00 0.00 H new ATOM 0 HE1 HIS A 28 7.892 6.896 -2.315 1.00 0.00 H new ATOM 0 HE2 HIS A 28 9.471 8.053 -4.008 1.00 0.00 H new ATOM 426 N LEU A 29 13.895 5.928 -1.949 1.00 0.00 N ATOM 427 CA LEU A 29 14.265 5.473 -3.298 1.00 0.00 C ATOM 428 C LEU A 29 14.388 3.945 -3.425 1.00 0.00 C ATOM 429 O LEU A 29 14.166 3.416 -4.517 1.00 0.00 O ATOM 430 CB LEU A 29 15.570 6.167 -3.735 1.00 0.00 C ATOM 431 CG LEU A 29 15.397 7.631 -4.186 1.00 0.00 C ATOM 432 CD1 LEU A 29 16.769 8.281 -4.368 1.00 0.00 C ATOM 433 CD2 LEU A 29 14.643 7.741 -5.510 1.00 0.00 C ATOM 0 H LEU A 29 14.572 6.575 -1.546 1.00 0.00 H new ATOM 0 HA LEU A 29 13.449 5.755 -3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.277 6.137 -2.906 1.00 0.00 H new ATOM 0 HB3 LEU A 29 16.013 5.598 -4.553 1.00 0.00 H new ATOM 0 HG LEU A 29 14.820 8.137 -3.411 1.00 0.00 H new ATOM 0 HD11 LEU A 29 16.642 9.316 -4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 29 17.311 8.256 -3.423 1.00 0.00 H new ATOM 0 HD13 LEU A 29 17.333 7.735 -5.124 1.00 0.00 H new ATOM 0 HD21 LEU A 29 14.546 8.791 -5.787 1.00 0.00 H new ATOM 0 HD22 LEU A 29 15.193 7.210 -6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 29 13.652 7.301 -5.402 1.00 0.00 H new ATOM 445 N ARG A 30 14.643 3.226 -2.320 1.00 0.00 N ATOM 446 CA ARG A 30 14.701 1.751 -2.274 1.00 0.00 C ATOM 447 C ARG A 30 13.449 1.068 -2.844 1.00 0.00 C ATOM 448 O ARG A 30 13.566 -0.017 -3.415 1.00 0.00 O ATOM 449 CB ARG A 30 14.937 1.280 -0.830 1.00 0.00 C ATOM 450 CG ARG A 30 16.293 1.732 -0.265 1.00 0.00 C ATOM 451 CD ARG A 30 16.486 1.210 1.167 1.00 0.00 C ATOM 452 NE ARG A 30 17.800 1.600 1.719 1.00 0.00 N ATOM 453 CZ ARG A 30 18.956 0.981 1.555 1.00 0.00 C ATOM 454 NH1 ARG A 30 19.075 -0.100 0.833 1.00 0.00 N ATOM 455 NH2 ARG A 30 20.035 1.439 2.121 1.00 0.00 N ATOM 0 H ARG A 30 14.819 3.660 -1.414 1.00 0.00 H new ATOM 0 HA ARG A 30 15.534 1.457 -2.912 1.00 0.00 H new ATOM 0 HB2 ARG A 30 14.139 1.663 -0.194 1.00 0.00 H new ATOM 0 HB3 ARG A 30 14.879 0.192 -0.794 1.00 0.00 H new ATOM 0 HG2 ARG A 30 17.098 1.366 -0.902 1.00 0.00 H new ATOM 0 HG3 ARG A 30 16.351 2.820 -0.271 1.00 0.00 H new ATOM 0 HD2 ARG A 30 15.693 1.599 1.806 1.00 0.00 H new ATOM 0 HD3 ARG A 30 16.397 0.124 1.173 1.00 0.00 H new ATOM 0 HE ARG A 30 17.817 2.444 2.292 1.00 0.00 H new ATOM 0 HH11 ARG A 30 18.257 -0.497 0.370 1.00 0.00 H new ATOM 0 HH12 ARG A 30 19.986 -0.548 0.731 1.00 0.00 H new ATOM 0 HH21 ARG A 30 19.992 2.281 2.695 1.00 0.00 H new ATOM 0 HH22 ARG A 30 20.924 0.956 1.990 1.00 0.00 H new ATOM 469 N ILE A 31 12.268 1.693 -2.746 1.00 0.00 N ATOM 470 CA ILE A 31 11.021 1.133 -3.296 1.00 0.00 C ATOM 471 C ILE A 31 10.976 1.165 -4.830 1.00 0.00 C ATOM 472 O ILE A 31 10.310 0.330 -5.442 1.00 0.00 O ATOM 473 CB ILE A 31 9.765 1.787 -2.682 1.00 0.00 C ATOM 474 CG1 ILE A 31 9.396 3.155 -3.301 1.00 0.00 C ATOM 475 CG2 ILE A 31 9.862 1.816 -1.144 1.00 0.00 C ATOM 476 CD1 ILE A 31 8.136 3.773 -2.693 1.00 0.00 C ATOM 0 H ILE A 31 12.148 2.596 -2.287 1.00 0.00 H new ATOM 0 HA ILE A 31 11.017 0.083 -3.005 1.00 0.00 H new ATOM 0 HB ILE A 31 8.920 1.151 -2.947 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.231 3.843 -3.168 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.251 3.033 -4.374 1.00 0.00 H new ATOM 0 HG21 ILE A 31 8.967 2.281 -0.732 1.00 0.00 H new ATOM 0 HG22 ILE A 31 9.949 0.797 -0.766 1.00 0.00 H new ATOM 0 HG23 ILE A 31 10.739 2.390 -0.846 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.933 4.731 -3.172 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.290 3.103 -2.849 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.285 3.926 -1.624 1.00 0.00 H new ATOM 570 N PRO A 37 10.311 -10.325 -7.682 1.00 0.00 N ATOM 571 CA PRO A 37 10.197 -11.389 -8.689 1.00 0.00 C ATOM 572 C PRO A 37 8.786 -11.942 -8.915 1.00 0.00 C ATOM 573 O PRO A 37 8.431 -12.283 -10.045 1.00 0.00 O ATOM 574 CB PRO A 37 11.143 -12.494 -8.207 1.00 0.00 C ATOM 575 CG PRO A 37 11.335 -12.229 -6.714 1.00 0.00 C ATOM 576 CD PRO A 37 11.214 -10.714 -6.612 1.00 0.00 C ATOM 0 HA PRO A 37 10.456 -10.979 -9.665 1.00 0.00 H new ATOM 0 HB2 PRO A 37 10.716 -13.482 -8.381 1.00 0.00 H new ATOM 0 HB3 PRO A 37 12.094 -12.459 -8.739 1.00 0.00 H new ATOM 0 HG2 PRO A 37 10.578 -12.735 -6.115 1.00 0.00 H new ATOM 0 HG3 PRO A 37 12.306 -12.580 -6.364 1.00 0.00 H new ATOM 0 HD2 PRO A 37 10.822 -10.416 -5.640 1.00 0.00 H new ATOM 0 HD3 PRO A 37 12.186 -10.234 -6.725 1.00 0.00 H new ATOM 584 N TYR A 38 7.973 -12.029 -7.864 1.00 0.00 N ATOM 585 CA TYR A 38 6.650 -12.657 -7.902 1.00 0.00 C ATOM 586 C TYR A 38 5.559 -11.668 -8.329 1.00 0.00 C ATOM 587 O TYR A 38 4.868 -11.081 -7.492 1.00 0.00 O ATOM 588 CB TYR A 38 6.360 -13.340 -6.558 1.00 0.00 C ATOM 589 CG TYR A 38 7.302 -14.489 -6.277 1.00 0.00 C ATOM 590 CD1 TYR A 38 7.125 -15.713 -6.945 1.00 0.00 C ATOM 591 CD2 TYR A 38 8.372 -14.320 -5.383 1.00 0.00 C ATOM 592 CE1 TYR A 38 8.006 -16.785 -6.695 1.00 0.00 C ATOM 593 CE2 TYR A 38 9.263 -15.382 -5.135 1.00 0.00 C ATOM 594 CZ TYR A 38 9.080 -16.619 -5.791 1.00 0.00 C ATOM 595 OH TYR A 38 9.936 -17.648 -5.538 1.00 0.00 O ATOM 0 H TYR A 38 8.218 -11.659 -6.945 1.00 0.00 H new ATOM 0 HA TYR A 38 6.647 -13.431 -8.669 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.439 -12.606 -5.756 1.00 0.00 H new ATOM 0 HB3 TYR A 38 5.334 -13.707 -6.555 1.00 0.00 H new ATOM 0 HD1 TYR A 38 6.315 -15.832 -7.649 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.512 -13.372 -4.884 1.00 0.00 H new ATOM 0 HE1 TYR A 38 7.860 -17.732 -7.194 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.084 -15.251 -4.445 1.00 0.00 H new ATOM 0 HH TYR A 38 10.615 -17.358 -4.893 1.00 0.00 H new ATOM 605 N LYS A 39 5.417 -11.479 -9.646 1.00 0.00 N ATOM 606 CA LYS A 39 4.377 -10.641 -10.277 1.00 0.00 C ATOM 607 C LYS A 39 3.007 -11.335 -10.262 1.00 0.00 C ATOM 608 O LYS A 39 2.918 -12.547 -10.476 1.00 0.00 O ATOM 609 CB LYS A 39 4.751 -10.282 -11.733 1.00 0.00 C ATOM 610 CG LYS A 39 5.700 -9.083 -11.906 1.00 0.00 C ATOM 611 CD LYS A 39 7.163 -9.361 -11.538 1.00 0.00 C ATOM 612 CE LYS A 39 8.007 -8.104 -11.794 1.00 0.00 C ATOM 613 NZ LYS A 39 9.440 -8.333 -11.499 1.00 0.00 N ATOM 0 H LYS A 39 6.038 -11.916 -10.327 1.00 0.00 H new ATOM 0 HA LYS A 39 4.314 -9.725 -9.689 1.00 0.00 H new ATOM 0 HB2 LYS A 39 5.212 -11.155 -12.195 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.833 -10.077 -12.284 1.00 0.00 H new ATOM 0 HG2 LYS A 39 5.658 -8.751 -12.943 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.336 -8.259 -11.293 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.236 -9.653 -10.490 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.545 -10.194 -12.128 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.895 -7.797 -12.834 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.636 -7.285 -11.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.976 -7.461 -11.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.550 -8.602 -10.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.801 -9.097 -12.105 1.00 0.00 H new ATOM 627 N CYS A 40 1.941 -10.554 -10.081 1.00 0.00 N ATOM 628 CA CYS A 40 0.558 -10.993 -10.248 1.00 0.00 C ATOM 629 C CYS A 40 0.209 -11.172 -11.746 1.00 0.00 C ATOM 630 O CYS A 40 0.561 -10.314 -12.565 1.00 0.00 O ATOM 631 CB CYS A 40 -0.343 -9.974 -9.543 1.00 0.00 C ATOM 632 SG CYS A 40 -2.106 -10.392 -9.671 1.00 0.00 S ATOM 0 H CYS A 40 2.019 -9.575 -9.807 1.00 0.00 H new ATOM 0 HA CYS A 40 0.404 -11.973 -9.795 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.063 -9.914 -8.491 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.175 -8.987 -9.974 1.00 0.00 H new ATOM 0 HG CYS A 40 -2.611 -10.513 -8.479 1.00 0.00 H new ATOM 637 N PRO A 41 -0.493 -12.256 -12.130 1.00 0.00 N ATOM 638 CA PRO A 41 -1.011 -12.442 -13.484 1.00 0.00 C ATOM 639 C PRO A 41 -2.243 -11.568 -13.792 1.00 0.00 C ATOM 640 O PRO A 41 -2.668 -11.518 -14.948 1.00 0.00 O ATOM 641 CB PRO A 41 -1.336 -13.939 -13.569 1.00 0.00 C ATOM 642 CG PRO A 41 -1.726 -14.299 -12.137 1.00 0.00 C ATOM 643 CD PRO A 41 -0.822 -13.401 -11.297 1.00 0.00 C ATOM 0 HA PRO A 41 -0.281 -12.129 -14.230 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.149 -14.134 -14.268 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.477 -14.518 -13.909 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.781 -14.102 -11.945 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.555 -15.355 -11.926 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.328 -13.085 -10.385 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.080 -13.933 -10.994 1.00 0.00 H new ATOM 651 N GLN A 42 -2.832 -10.894 -12.791 1.00 0.00 N ATOM 652 CA GLN A 42 -4.098 -10.154 -12.919 1.00 0.00 C ATOM 653 C GLN A 42 -3.987 -8.632 -12.679 1.00 0.00 C ATOM 654 O GLN A 42 -4.830 -7.900 -13.206 1.00 0.00 O ATOM 655 CB GLN A 42 -5.156 -10.780 -11.993 1.00 0.00 C ATOM 656 CG GLN A 42 -5.560 -12.196 -12.434 1.00 0.00 C ATOM 657 CD GLN A 42 -6.627 -12.796 -11.520 1.00 0.00 C ATOM 658 OE1 GLN A 42 -6.345 -13.550 -10.597 1.00 0.00 O ATOM 659 NE2 GLN A 42 -7.890 -12.492 -11.734 1.00 0.00 N ATOM 0 H GLN A 42 -2.434 -10.847 -11.853 1.00 0.00 H new ATOM 0 HA GLN A 42 -4.400 -10.248 -13.962 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -4.767 -10.817 -10.975 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -6.040 -10.143 -11.974 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -5.935 -12.164 -13.457 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -4.681 -12.840 -12.437 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -8.141 -11.865 -12.499 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -8.617 -12.883 -11.135 1.00 0.00 H new ATOM 668 N CYS A 43 -2.991 -8.136 -11.929 1.00 0.00 N ATOM 669 CA CYS A 43 -2.801 -6.698 -11.682 1.00 0.00 C ATOM 670 C CYS A 43 -1.315 -6.287 -11.562 1.00 0.00 C ATOM 671 O CYS A 43 -0.402 -7.087 -11.781 1.00 0.00 O ATOM 672 CB CYS A 43 -3.647 -6.300 -10.459 1.00 0.00 C ATOM 673 SG CYS A 43 -2.984 -7.011 -8.938 1.00 0.00 S ATOM 0 H CYS A 43 -2.292 -8.723 -11.475 1.00 0.00 H new ATOM 0 HA CYS A 43 -3.149 -6.139 -12.551 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.675 -5.214 -10.372 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -4.674 -6.635 -10.601 1.00 0.00 H new ATOM 0 HG CYS A 43 -2.647 -8.249 -9.148 1.00 0.00 H new ATOM 678 N SER A 44 -1.070 -5.013 -11.236 1.00 0.00 N ATOM 679 CA SER A 44 0.267 -4.402 -11.114 1.00 0.00 C ATOM 680 C SER A 44 1.071 -4.855 -9.880 1.00 0.00 C ATOM 681 O SER A 44 2.213 -4.425 -9.695 1.00 0.00 O ATOM 682 CB SER A 44 0.140 -2.871 -11.109 1.00 0.00 C ATOM 683 OG SER A 44 -0.584 -2.414 -12.242 1.00 0.00 O ATOM 0 H SER A 44 -1.822 -4.351 -11.042 1.00 0.00 H new ATOM 0 HA SER A 44 0.829 -4.749 -11.981 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.363 -2.548 -10.198 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.133 -2.421 -11.102 1.00 0.00 H new ATOM 0 HG SER A 44 -0.652 -1.437 -12.214 1.00 0.00 H new ATOM 689 N TYR A 45 0.500 -5.710 -9.023 1.00 0.00 N ATOM 690 CA TYR A 45 1.143 -6.278 -7.838 1.00 0.00 C ATOM 691 C TYR A 45 2.410 -7.084 -8.173 1.00 0.00 C ATOM 692 O TYR A 45 2.445 -7.865 -9.127 1.00 0.00 O ATOM 693 CB TYR A 45 0.120 -7.169 -7.117 1.00 0.00 C ATOM 694 CG TYR A 45 0.654 -7.973 -5.937 1.00 0.00 C ATOM 695 CD1 TYR A 45 1.342 -9.188 -6.146 1.00 0.00 C ATOM 696 CD2 TYR A 45 0.450 -7.511 -4.622 1.00 0.00 C ATOM 697 CE1 TYR A 45 1.807 -9.943 -5.055 1.00 0.00 C ATOM 698 CE2 TYR A 45 0.905 -8.270 -3.523 1.00 0.00 C ATOM 699 CZ TYR A 45 1.575 -9.494 -3.740 1.00 0.00 C ATOM 700 OH TYR A 45 2.000 -10.246 -2.691 1.00 0.00 O ATOM 0 H TYR A 45 -0.459 -6.036 -9.143 1.00 0.00 H new ATOM 0 HA TYR A 45 1.466 -5.457 -7.198 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -0.696 -6.539 -6.763 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -0.304 -7.863 -7.843 1.00 0.00 H new ATOM 0 HD1 TYR A 45 1.513 -9.540 -7.153 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -0.057 -6.572 -4.454 1.00 0.00 H new ATOM 0 HE1 TYR A 45 2.341 -10.866 -5.225 1.00 0.00 H new ATOM 0 HE2 TYR A 45 0.741 -7.915 -2.516 1.00 0.00 H new ATOM 0 HH TYR A 45 1.765 -9.799 -1.851 1.00 0.00 H new ATOM 710 N ALA A 46 3.435 -6.926 -7.334 1.00 0.00 N ATOM 711 CA ALA A 46 4.631 -7.766 -7.310 1.00 0.00 C ATOM 712 C ALA A 46 5.201 -7.891 -5.880 1.00 0.00 C ATOM 713 O ALA A 46 5.136 -6.933 -5.104 1.00 0.00 O ATOM 714 CB ALA A 46 5.661 -7.212 -8.303 1.00 0.00 C ATOM 0 H ALA A 46 3.455 -6.187 -6.631 1.00 0.00 H new ATOM 0 HA ALA A 46 4.368 -8.777 -7.620 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.554 -7.837 -8.287 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.236 -7.212 -9.307 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.926 -6.193 -8.022 1.00 0.00 H new ATOM 720 N SER A 47 5.780 -9.047 -5.534 1.00 0.00 N ATOM 721 CA SER A 47 6.384 -9.311 -4.213 1.00 0.00 C ATOM 722 C SER A 47 7.656 -10.174 -4.283 1.00 0.00 C ATOM 723 O SER A 47 8.068 -10.623 -5.354 1.00 0.00 O ATOM 724 CB SER A 47 5.331 -9.945 -3.292 1.00 0.00 C ATOM 725 OG SER A 47 5.738 -9.862 -1.933 1.00 0.00 O ATOM 0 H SER A 47 5.845 -9.841 -6.171 1.00 0.00 H new ATOM 0 HA SER A 47 6.707 -8.354 -3.803 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.375 -9.439 -3.422 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.179 -10.988 -3.569 1.00 0.00 H new ATOM 0 HG SER A 47 5.450 -9.004 -1.557 1.00 0.00 H new ATOM 731 N ALA A 48 8.297 -10.397 -3.133 1.00 0.00 N ATOM 732 CA ALA A 48 9.525 -11.180 -2.966 1.00 0.00 C ATOM 733 C ALA A 48 9.294 -12.609 -2.424 1.00 0.00 C ATOM 734 O ALA A 48 10.258 -13.359 -2.256 1.00 0.00 O ATOM 735 CB ALA A 48 10.486 -10.364 -2.093 1.00 0.00 C ATOM 0 H ALA A 48 7.957 -10.018 -2.249 1.00 0.00 H new ATOM 0 HA ALA A 48 9.964 -11.353 -3.948 1.00 0.00 H new ATOM 0 HB1 ALA A 48 11.411 -10.922 -1.951 1.00 0.00 H new ATOM 0 HB2 ALA A 48 10.706 -9.415 -2.583 1.00 0.00 H new ATOM 0 HB3 ALA A 48 10.025 -10.173 -1.124 1.00 0.00 H new ATOM 741 N ILE A 49 8.037 -12.999 -2.164 1.00 0.00 N ATOM 742 CA ILE A 49 7.664 -14.312 -1.602 1.00 0.00 C ATOM 743 C ILE A 49 6.482 -14.916 -2.385 1.00 0.00 C ATOM 744 O ILE A 49 5.439 -14.274 -2.544 1.00 0.00 O ATOM 745 CB ILE A 49 7.348 -14.191 -0.088 1.00 0.00 C ATOM 746 CG1 ILE A 49 8.468 -13.454 0.690 1.00 0.00 C ATOM 747 CG2 ILE A 49 7.110 -15.587 0.519 1.00 0.00 C ATOM 748 CD1 ILE A 49 8.220 -13.306 2.197 1.00 0.00 C ATOM 0 H ILE A 49 7.231 -12.399 -2.342 1.00 0.00 H new ATOM 0 HA ILE A 49 8.511 -14.991 -1.705 1.00 0.00 H new ATOM 0 HB ILE A 49 6.441 -13.593 0.006 1.00 0.00 H new ATOM 0 HG12 ILE A 49 9.406 -13.990 0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 49 8.597 -12.461 0.259 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.889 -15.489 1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.269 -16.064 0.016 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.004 -16.197 0.389 1.00 0.00 H new ATOM 0 HD11 ILE A 49 9.057 -12.778 2.653 1.00 0.00 H new ATOM 0 HD12 ILE A 49 7.302 -12.741 2.361 1.00 0.00 H new ATOM 0 HD13 ILE A 49 8.124 -14.293 2.649 1.00 0.00 H new ATOM 760 N LYS A 50 6.611 -16.180 -2.814 1.00 0.00 N ATOM 761 CA LYS A 50 5.573 -16.924 -3.561 1.00 0.00 C ATOM 762 C LYS A 50 4.293 -17.141 -2.745 1.00 0.00 C ATOM 763 O LYS A 50 3.192 -17.003 -3.272 1.00 0.00 O ATOM 764 CB LYS A 50 6.175 -18.263 -4.032 1.00 0.00 C ATOM 765 CG LYS A 50 5.270 -19.132 -4.924 1.00 0.00 C ATOM 766 CD LYS A 50 4.707 -18.444 -6.176 1.00 0.00 C ATOM 767 CE LYS A 50 3.930 -19.466 -7.012 1.00 0.00 C ATOM 768 NZ LYS A 50 3.375 -18.869 -8.256 1.00 0.00 N ATOM 0 H LYS A 50 7.455 -16.729 -2.651 1.00 0.00 H new ATOM 0 HA LYS A 50 5.270 -16.327 -4.422 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.095 -18.053 -4.577 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.451 -18.844 -3.152 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.836 -20.009 -5.238 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.435 -19.490 -4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.053 -17.620 -5.889 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.518 -18.017 -6.766 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.588 -20.296 -7.271 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.117 -19.878 -6.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.858 -19.597 -8.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.727 -18.094 -8.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.152 -18.498 -8.840 1.00 0.00 H new ATOM 782 N ALA A 51 4.430 -17.408 -1.444 1.00 0.00 N ATOM 783 CA ALA A 51 3.303 -17.523 -0.514 1.00 0.00 C ATOM 784 C ALA A 51 2.530 -16.198 -0.348 1.00 0.00 C ATOM 785 O ALA A 51 1.305 -16.213 -0.225 1.00 0.00 O ATOM 786 CB ALA A 51 3.835 -18.039 0.829 1.00 0.00 C ATOM 0 H ALA A 51 5.337 -17.552 -1.001 1.00 0.00 H new ATOM 0 HA ALA A 51 2.581 -18.229 -0.924 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.010 -18.132 1.536 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.301 -19.014 0.685 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.572 -17.339 1.222 1.00 0.00 H new ATOM 792 N ASN A 52 3.209 -15.045 -0.415 1.00 0.00 N ATOM 793 CA ASN A 52 2.550 -13.738 -0.362 1.00 0.00 C ATOM 794 C ASN A 52 1.739 -13.472 -1.645 1.00 0.00 C ATOM 795 O ASN A 52 0.589 -13.039 -1.563 1.00 0.00 O ATOM 796 CB ASN A 52 3.600 -12.649 -0.082 1.00 0.00 C ATOM 797 CG ASN A 52 2.984 -11.332 0.372 1.00 0.00 C ATOM 798 OD1 ASN A 52 1.952 -11.277 1.027 1.00 0.00 O ATOM 799 ND2 ASN A 52 3.623 -10.224 0.081 1.00 0.00 N ATOM 0 H ASN A 52 4.224 -14.994 -0.507 1.00 0.00 H new ATOM 0 HA ASN A 52 1.829 -13.724 0.455 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.289 -13.005 0.684 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.187 -12.477 -0.984 1.00 0.00 H new ATOM 0 HD21 ASN A 52 3.259 -9.326 0.400 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.484 -10.260 -0.465 1.00 0.00 H new ATOM 806 N LEU A 53 2.273 -13.845 -2.819 1.00 0.00 N ATOM 807 CA LEU A 53 1.521 -13.845 -4.078 1.00 0.00 C ATOM 808 C LEU A 53 0.316 -14.807 -4.028 1.00 0.00 C ATOM 809 O LEU A 53 -0.762 -14.455 -4.500 1.00 0.00 O ATOM 810 CB LEU A 53 2.481 -14.153 -5.244 1.00 0.00 C ATOM 811 CG LEU A 53 1.788 -14.326 -6.610 1.00 0.00 C ATOM 812 CD1 LEU A 53 1.037 -13.075 -7.064 1.00 0.00 C ATOM 813 CD2 LEU A 53 2.819 -14.666 -7.685 1.00 0.00 C ATOM 0 H LEU A 53 3.240 -14.155 -2.919 1.00 0.00 H new ATOM 0 HA LEU A 53 1.095 -12.855 -4.240 1.00 0.00 H new ATOM 0 HB2 LEU A 53 3.211 -13.347 -5.320 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.034 -15.063 -5.013 1.00 0.00 H new ATOM 0 HG LEU A 53 1.067 -15.133 -6.479 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.571 -13.261 -8.032 1.00 0.00 H new ATOM 0 HD12 LEU A 53 0.268 -12.827 -6.333 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.736 -12.243 -7.152 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.317 -14.786 -8.645 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.550 -13.861 -7.755 1.00 0.00 H new ATOM 0 HD23 LEU A 53 3.326 -15.594 -7.422 1.00 0.00 H new ATOM 825 N ASN A 54 0.448 -15.987 -3.414 1.00 0.00 N ATOM 826 CA ASN A 54 -0.672 -16.920 -3.237 1.00 0.00 C ATOM 827 C ASN A 54 -1.807 -16.319 -2.380 1.00 0.00 C ATOM 828 O ASN A 54 -2.977 -16.437 -2.739 1.00 0.00 O ATOM 829 CB ASN A 54 -0.133 -18.243 -2.669 1.00 0.00 C ATOM 830 CG ASN A 54 -1.228 -19.291 -2.545 1.00 0.00 C ATOM 831 OD1 ASN A 54 -1.685 -19.863 -3.523 1.00 0.00 O ATOM 832 ND2 ASN A 54 -1.696 -19.566 -1.346 1.00 0.00 N ATOM 0 H ASN A 54 1.330 -16.322 -3.027 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.128 -17.118 -4.207 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.660 -18.620 -3.315 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.312 -18.064 -1.690 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -2.439 -20.256 -1.234 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.316 -19.089 -0.528 1.00 0.00 H new ATOM 839 N VAL A 55 -1.477 -15.607 -1.295 1.00 0.00 N ATOM 840 CA VAL A 55 -2.459 -14.868 -0.474 1.00 0.00 C ATOM 841 C VAL A 55 -3.042 -13.665 -1.227 1.00 0.00 C ATOM 842 O VAL A 55 -4.231 -13.378 -1.097 1.00 0.00 O ATOM 843 CB VAL A 55 -1.838 -14.452 0.875 1.00 0.00 C ATOM 844 CG1 VAL A 55 -2.759 -13.566 1.724 1.00 0.00 C ATOM 845 CG2 VAL A 55 -1.513 -15.694 1.714 1.00 0.00 C ATOM 0 H VAL A 55 -0.519 -15.524 -0.956 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.292 -15.539 -0.266 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.943 -13.884 0.620 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.259 -13.311 2.658 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.992 -12.653 1.176 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.682 -14.104 1.941 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.075 -15.387 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -2.428 -16.256 1.901 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.805 -16.323 1.174 1.00 0.00 H new ATOM 855 N HIS A 56 -2.256 -12.997 -2.072 1.00 0.00 N ATOM 856 CA HIS A 56 -2.743 -11.922 -2.943 1.00 0.00 C ATOM 857 C HIS A 56 -3.747 -12.418 -4.004 1.00 0.00 C ATOM 858 O HIS A 56 -4.778 -11.783 -4.222 1.00 0.00 O ATOM 859 CB HIS A 56 -1.551 -11.207 -3.593 1.00 0.00 C ATOM 860 CG HIS A 56 -1.998 -10.193 -4.608 1.00 0.00 C ATOM 861 ND1 HIS A 56 -2.641 -9.011 -4.335 1.00 0.00 N ATOM 862 CD2 HIS A 56 -2.024 -10.369 -5.964 1.00 0.00 C ATOM 863 CE1 HIS A 56 -3.056 -8.482 -5.492 1.00 0.00 C ATOM 864 NE2 HIS A 56 -2.712 -9.280 -6.533 1.00 0.00 N ATOM 0 H HIS A 56 -1.259 -13.186 -2.173 1.00 0.00 H new ATOM 0 HA HIS A 56 -3.293 -11.215 -2.321 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -0.958 -10.714 -2.823 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -0.904 -11.941 -4.073 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -2.779 -8.606 -3.409 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -1.592 -11.199 -6.504 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -3.591 -7.548 -5.584 1.00 0.00 H new ATOM 872 N LEU A 57 -3.502 -13.570 -4.635 1.00 0.00 N ATOM 873 CA LEU A 57 -4.417 -14.169 -5.620 1.00 0.00 C ATOM 874 C LEU A 57 -5.794 -14.498 -5.020 1.00 0.00 C ATOM 875 O LEU A 57 -6.813 -14.324 -5.690 1.00 0.00 O ATOM 876 CB LEU A 57 -3.769 -15.431 -6.199 1.00 0.00 C ATOM 877 CG LEU A 57 -2.632 -15.151 -7.195 1.00 0.00 C ATOM 878 CD1 LEU A 57 -1.812 -16.425 -7.385 1.00 0.00 C ATOM 879 CD2 LEU A 57 -3.174 -14.719 -8.556 1.00 0.00 C ATOM 0 H LEU A 57 -2.657 -14.120 -4.478 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.590 -13.438 -6.410 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.380 -16.035 -5.380 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.536 -16.025 -6.697 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.019 -14.345 -6.791 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -1.003 -16.235 -8.090 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -1.393 -16.734 -6.427 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.454 -17.216 -7.773 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.343 -14.529 -9.235 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.803 -15.510 -8.965 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.763 -13.809 -8.441 1.00 0.00 H new ATOM 891 N ARG A 58 -5.847 -14.876 -3.736 1.00 0.00 N ATOM 892 CA ARG A 58 -7.104 -15.069 -2.979 1.00 0.00 C ATOM 893 C ARG A 58 -7.955 -13.790 -2.850 1.00 0.00 C ATOM 894 O ARG A 58 -9.150 -13.896 -2.573 1.00 0.00 O ATOM 895 CB ARG A 58 -6.805 -15.667 -1.589 1.00 0.00 C ATOM 896 CG ARG A 58 -6.233 -17.094 -1.654 1.00 0.00 C ATOM 897 CD ARG A 58 -5.703 -17.567 -0.291 1.00 0.00 C ATOM 898 NE ARG A 58 -6.783 -17.730 0.703 1.00 0.00 N ATOM 899 CZ ARG A 58 -6.645 -18.081 1.969 1.00 0.00 C ATOM 900 NH1 ARG A 58 -5.482 -18.343 2.497 1.00 0.00 N ATOM 901 NH2 ARG A 58 -7.689 -18.177 2.742 1.00 0.00 N ATOM 0 H ARG A 58 -5.011 -15.060 -3.181 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.705 -15.770 -3.558 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -6.098 -15.022 -1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -7.722 -15.676 -1.000 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.007 -17.779 -1.999 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -5.427 -17.128 -2.387 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.181 -18.515 -0.416 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.974 -16.848 0.082 1.00 0.00 H new ATOM 0 HE ARG A 58 -7.734 -17.553 0.378 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.638 -18.280 1.928 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.416 -18.611 3.479 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -8.618 -17.981 2.370 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.577 -18.448 3.719 1.00 0.00 H new ATOM 915 N LYS A 59 -7.384 -12.596 -3.088 1.00 0.00 N ATOM 916 CA LYS A 59 -8.103 -11.304 -3.116 1.00 0.00 C ATOM 917 C LYS A 59 -8.773 -11.000 -4.467 1.00 0.00 C ATOM 918 O LYS A 59 -9.667 -10.155 -4.521 1.00 0.00 O ATOM 919 CB LYS A 59 -7.171 -10.144 -2.707 1.00 0.00 C ATOM 920 CG LYS A 59 -6.436 -10.394 -1.380 1.00 0.00 C ATOM 921 CD LYS A 59 -5.697 -9.143 -0.890 1.00 0.00 C ATOM 922 CE LYS A 59 -4.983 -9.453 0.432 1.00 0.00 C ATOM 923 NZ LYS A 59 -4.305 -8.250 0.987 1.00 0.00 N ATOM 0 H LYS A 59 -6.385 -12.497 -3.271 1.00 0.00 H new ATOM 0 HA LYS A 59 -8.907 -11.397 -2.386 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -6.437 -9.981 -3.496 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -7.757 -9.229 -2.623 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -7.153 -10.712 -0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -5.724 -11.209 -1.508 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -4.974 -8.819 -1.638 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.401 -8.323 -0.751 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -5.705 -9.830 1.156 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -4.249 -10.243 0.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -3.834 -8.498 1.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -3.598 -7.905 0.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -5.009 -7.505 1.163 1.00 0.00 H new ATOM 937 N HIS A 60 -8.392 -11.693 -5.545 1.00 0.00 N ATOM 938 CA HIS A 60 -9.018 -11.579 -6.872 1.00 0.00 C ATOM 939 C HIS A 60 -10.309 -12.420 -6.962 1.00 0.00 C ATOM 940 O HIS A 60 -10.389 -13.423 -7.675 1.00 0.00 O ATOM 941 CB HIS A 60 -7.992 -11.903 -7.973 1.00 0.00 C ATOM 942 CG HIS A 60 -6.976 -10.810 -8.199 1.00 0.00 C ATOM 943 ND1 HIS A 60 -7.246 -9.570 -8.729 1.00 0.00 N ATOM 944 CD2 HIS A 60 -5.627 -10.866 -7.970 1.00 0.00 C ATOM 945 CE1 HIS A 60 -6.100 -8.882 -8.814 1.00 0.00 C ATOM 946 NE2 HIS A 60 -5.063 -9.630 -8.369 1.00 0.00 N ATOM 0 H HIS A 60 -7.624 -12.364 -5.522 1.00 0.00 H new ATOM 0 HA HIS A 60 -9.334 -10.548 -7.031 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -7.470 -12.823 -7.711 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -8.522 -12.092 -8.906 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -5.088 -11.706 -7.557 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -6.015 -7.872 -9.186 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.080 -9.360 -8.329 1.00 0.00 H new ATOM 1012 N PHE A 65 -16.642 -3.255 -6.880 1.00 0.00 N ATOM 1013 CA PHE A 65 -16.161 -2.024 -6.253 1.00 0.00 C ATOM 1014 C PHE A 65 -17.111 -0.869 -6.626 1.00 0.00 C ATOM 1015 O PHE A 65 -17.698 -0.884 -7.712 1.00 0.00 O ATOM 1016 CB PHE A 65 -14.720 -1.745 -6.710 1.00 0.00 C ATOM 1017 CG PHE A 65 -13.744 -2.891 -6.500 1.00 0.00 C ATOM 1018 CD1 PHE A 65 -13.060 -3.027 -5.277 1.00 0.00 C ATOM 1019 CD2 PHE A 65 -13.529 -3.831 -7.527 1.00 0.00 C ATOM 1020 CE1 PHE A 65 -12.167 -4.097 -5.084 1.00 0.00 C ATOM 1021 CE2 PHE A 65 -12.642 -4.902 -7.331 1.00 0.00 C ATOM 1022 CZ PHE A 65 -11.958 -5.035 -6.110 1.00 0.00 C ATOM 0 HA PHE A 65 -16.152 -2.124 -5.168 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -14.734 -1.490 -7.770 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -14.349 -0.870 -6.176 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -13.221 -2.309 -4.486 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -14.048 -3.728 -8.468 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -11.641 -4.198 -4.146 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -12.485 -5.624 -8.119 1.00 0.00 H new ATOM 0 HZ PHE A 65 -11.273 -5.857 -5.960 1.00 0.00 H new ATOM 1032 N ALA A 66 -17.266 0.129 -5.752 1.00 0.00 N ATOM 1033 CA ALA A 66 -18.239 1.219 -5.906 1.00 0.00 C ATOM 1034 C ALA A 66 -17.594 2.617 -5.870 1.00 0.00 C ATOM 1035 O ALA A 66 -16.667 2.867 -5.091 1.00 0.00 O ATOM 1036 CB ALA A 66 -19.316 1.068 -4.826 1.00 0.00 C ATOM 0 H ALA A 66 -16.709 0.205 -4.901 1.00 0.00 H new ATOM 0 HA ALA A 66 -18.689 1.139 -6.896 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -20.047 1.870 -4.926 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -19.815 0.106 -4.942 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -18.853 1.120 -3.841 1.00 0.00 H new ATOM 1042 N CYS A 67 -18.117 3.532 -6.691 1.00 0.00 N ATOM 1043 CA CYS A 67 -17.690 4.927 -6.772 1.00 0.00 C ATOM 1044 C CYS A 67 -17.972 5.691 -5.460 1.00 0.00 C ATOM 1045 O CYS A 67 -18.980 5.467 -4.781 1.00 0.00 O ATOM 1046 CB CYS A 67 -18.373 5.542 -8.002 1.00 0.00 C ATOM 1047 SG CYS A 67 -17.793 7.239 -8.309 1.00 0.00 S ATOM 0 H CYS A 67 -18.874 3.312 -7.338 1.00 0.00 H new ATOM 0 HA CYS A 67 -16.609 4.997 -6.894 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -18.173 4.924 -8.877 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -19.453 5.547 -7.855 1.00 0.00 H new ATOM 0 HG CYS A 67 -17.673 7.432 -9.589 1.00 0.00 H new ATOM 1052 N ASP A 68 -17.066 6.602 -5.107 1.00 0.00 N ATOM 1053 CA ASP A 68 -17.182 7.476 -3.932 1.00 0.00 C ATOM 1054 C ASP A 68 -17.970 8.772 -4.230 1.00 0.00 C ATOM 1055 O ASP A 68 -18.302 9.526 -3.312 1.00 0.00 O ATOM 1056 CB ASP A 68 -15.769 7.767 -3.398 1.00 0.00 C ATOM 1057 CG ASP A 68 -15.783 8.412 -1.998 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -16.326 7.792 -1.050 1.00 0.00 O ATOM 1059 OD2 ASP A 68 -15.205 9.512 -1.823 1.00 0.00 O ATOM 0 H ASP A 68 -16.210 6.759 -5.640 1.00 0.00 H new ATOM 0 HA ASP A 68 -17.761 6.962 -3.165 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -15.201 6.837 -3.360 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -15.251 8.428 -4.093 1.00 0.00 H new ATOM 1064 N TYR A 69 -18.286 9.025 -5.507 1.00 0.00 N ATOM 1065 CA TYR A 69 -18.843 10.293 -6.001 1.00 0.00 C ATOM 1066 C TYR A 69 -20.191 10.148 -6.737 1.00 0.00 C ATOM 1067 O TYR A 69 -20.919 11.138 -6.862 1.00 0.00 O ATOM 1068 CB TYR A 69 -17.802 10.947 -6.920 1.00 0.00 C ATOM 1069 CG TYR A 69 -16.446 11.213 -6.289 1.00 0.00 C ATOM 1070 CD1 TYR A 69 -16.240 12.382 -5.534 1.00 0.00 C ATOM 1071 CD2 TYR A 69 -15.392 10.294 -6.472 1.00 0.00 C ATOM 1072 CE1 TYR A 69 -14.980 12.635 -4.958 1.00 0.00 C ATOM 1073 CE2 TYR A 69 -14.132 10.541 -5.893 1.00 0.00 C ATOM 1074 CZ TYR A 69 -13.922 11.716 -5.134 1.00 0.00 C ATOM 1075 OH TYR A 69 -12.706 11.970 -4.576 1.00 0.00 O ATOM 0 H TYR A 69 -18.158 8.334 -6.246 1.00 0.00 H new ATOM 0 HA TYR A 69 -19.058 10.915 -5.132 1.00 0.00 H new ATOM 0 HB2 TYR A 69 -17.659 10.307 -7.791 1.00 0.00 H new ATOM 0 HB3 TYR A 69 -18.206 11.892 -7.282 1.00 0.00 H new ATOM 0 HD1 TYR A 69 -17.048 13.085 -5.396 1.00 0.00 H new ATOM 0 HD2 TYR A 69 -15.551 9.400 -7.057 1.00 0.00 H new ATOM 0 HE1 TYR A 69 -14.822 13.534 -4.380 1.00 0.00 H new ATOM 0 HE2 TYR A 69 -13.327 9.834 -6.028 1.00 0.00 H new ATOM 0 HH TYR A 69 -12.089 11.240 -4.790 1.00 0.00 H new ATOM 1085 N CYS A 70 -20.540 8.944 -7.213 1.00 0.00 N ATOM 1086 CA CYS A 70 -21.836 8.613 -7.824 1.00 0.00 C ATOM 1087 C CYS A 70 -22.275 7.157 -7.524 1.00 0.00 C ATOM 1088 O CYS A 70 -21.661 6.458 -6.712 1.00 0.00 O ATOM 1089 CB CYS A 70 -21.793 8.934 -9.330 1.00 0.00 C ATOM 1090 SG CYS A 70 -20.778 7.744 -10.241 1.00 0.00 S ATOM 0 H CYS A 70 -19.906 8.146 -7.182 1.00 0.00 H new ATOM 0 HA CYS A 70 -22.607 9.236 -7.370 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -22.806 8.930 -9.732 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -21.396 9.938 -9.477 1.00 0.00 H new ATOM 0 HG CYS A 70 -19.668 7.538 -9.597 1.00 0.00 H new ATOM 1095 N SER A 71 -23.350 6.699 -8.171 1.00 0.00 N ATOM 1096 CA SER A 71 -23.936 5.356 -8.006 1.00 0.00 C ATOM 1097 C SER A 71 -23.224 4.241 -8.802 1.00 0.00 C ATOM 1098 O SER A 71 -23.654 3.085 -8.753 1.00 0.00 O ATOM 1099 CB SER A 71 -25.427 5.386 -8.376 1.00 0.00 C ATOM 1100 OG SER A 71 -26.120 6.375 -7.626 1.00 0.00 O ATOM 0 H SER A 71 -23.857 7.268 -8.848 1.00 0.00 H new ATOM 0 HA SER A 71 -23.801 5.104 -6.954 1.00 0.00 H new ATOM 0 HB2 SER A 71 -25.537 5.590 -9.441 1.00 0.00 H new ATOM 0 HB3 SER A 71 -25.871 4.408 -8.191 1.00 0.00 H new ATOM 0 HG SER A 71 -27.066 6.375 -7.881 1.00 0.00 H new ATOM 1106 N PHE A 72 -22.163 4.557 -9.555 1.00 0.00 N ATOM 1107 CA PHE A 72 -21.447 3.607 -10.420 1.00 0.00 C ATOM 1108 C PHE A 72 -20.765 2.457 -9.652 1.00 0.00 C ATOM 1109 O PHE A 72 -20.225 2.649 -8.558 1.00 0.00 O ATOM 1110 CB PHE A 72 -20.425 4.384 -11.262 1.00 0.00 C ATOM 1111 CG PHE A 72 -19.600 3.548 -12.223 1.00 0.00 C ATOM 1112 CD1 PHE A 72 -20.144 3.141 -13.456 1.00 0.00 C ATOM 1113 CD2 PHE A 72 -18.281 3.187 -11.891 1.00 0.00 C ATOM 1114 CE1 PHE A 72 -19.371 2.379 -14.351 1.00 0.00 C ATOM 1115 CE2 PHE A 72 -17.506 2.428 -12.786 1.00 0.00 C ATOM 1116 CZ PHE A 72 -18.052 2.023 -14.017 1.00 0.00 C ATOM 0 H PHE A 72 -21.770 5.498 -9.582 1.00 0.00 H new ATOM 0 HA PHE A 72 -22.186 3.124 -11.060 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -20.955 5.146 -11.834 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -19.747 4.906 -10.587 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -21.156 3.414 -13.715 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -17.862 3.494 -10.944 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -19.791 2.067 -15.296 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -16.493 2.157 -12.528 1.00 0.00 H new ATOM 0 HZ PHE A 72 -17.459 1.439 -14.705 1.00 0.00 H new ATOM 1126 N THR A 73 -20.736 1.267 -10.262 1.00 0.00 N ATOM 1127 CA THR A 73 -19.989 0.086 -9.789 1.00 0.00 C ATOM 1128 C THR A 73 -19.277 -0.636 -10.939 1.00 0.00 C ATOM 1129 O THR A 73 -19.726 -0.595 -12.088 1.00 0.00 O ATOM 1130 CB THR A 73 -20.878 -0.928 -9.042 1.00 0.00 C ATOM 1131 OG1 THR A 73 -21.911 -1.428 -9.865 1.00 0.00 O ATOM 1132 CG2 THR A 73 -21.536 -0.369 -7.782 1.00 0.00 C ATOM 0 H THR A 73 -21.247 1.089 -11.127 1.00 0.00 H new ATOM 0 HA THR A 73 -19.251 0.478 -9.089 1.00 0.00 H new ATOM 0 HB THR A 73 -20.186 -1.720 -8.755 1.00 0.00 H new ATOM 0 HG1 THR A 73 -22.452 -2.069 -9.358 1.00 0.00 H new ATOM 0 HG21 THR A 73 -22.144 -1.144 -7.315 1.00 0.00 H new ATOM 0 HG22 THR A 73 -20.766 -0.042 -7.084 1.00 0.00 H new ATOM 0 HG23 THR A 73 -22.169 0.478 -8.047 1.00 0.00 H new ATOM 1140 N CYS A 74 -18.168 -1.319 -10.634 1.00 0.00 N ATOM 1141 CA CYS A 74 -17.428 -2.162 -11.581 1.00 0.00 C ATOM 1142 C CYS A 74 -16.814 -3.391 -10.887 1.00 0.00 C ATOM 1143 O CYS A 74 -16.509 -3.346 -9.696 1.00 0.00 O ATOM 1144 CB CYS A 74 -16.351 -1.302 -12.263 1.00 0.00 C ATOM 1145 SG CYS A 74 -15.647 -2.190 -13.683 1.00 0.00 S ATOM 0 H CYS A 74 -17.751 -1.301 -9.703 1.00 0.00 H new ATOM 0 HA CYS A 74 -18.115 -2.549 -12.334 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -16.784 -0.358 -12.593 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -15.563 -1.059 -11.550 1.00 0.00 H new ATOM 0 HG CYS A 74 -15.319 -1.338 -14.608 1.00 0.00 H new ATOM 1151 N LEU A 75 -16.575 -4.478 -11.630 1.00 0.00 N ATOM 1152 CA LEU A 75 -15.875 -5.678 -11.141 1.00 0.00 C ATOM 1153 C LEU A 75 -14.338 -5.495 -11.078 1.00 0.00 C ATOM 1154 O LEU A 75 -13.634 -6.381 -10.592 1.00 0.00 O ATOM 1155 CB LEU A 75 -16.265 -6.903 -11.997 1.00 0.00 C ATOM 1156 CG LEU A 75 -17.683 -7.464 -11.756 1.00 0.00 C ATOM 1157 CD1 LEU A 75 -18.800 -6.605 -12.359 1.00 0.00 C ATOM 1158 CD2 LEU A 75 -17.794 -8.851 -12.392 1.00 0.00 C ATOM 0 H LEU A 75 -16.866 -4.553 -12.605 1.00 0.00 H new ATOM 0 HA LEU A 75 -16.196 -5.848 -10.113 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -16.176 -6.631 -13.049 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -15.543 -7.698 -11.811 1.00 0.00 H new ATOM 0 HG LEU A 75 -17.814 -7.483 -10.674 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -19.766 -7.064 -12.148 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -18.769 -5.607 -11.921 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -18.661 -6.532 -13.438 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -18.794 -9.250 -12.223 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -17.609 -8.776 -13.464 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -17.057 -9.517 -11.943 1.00 0.00 H new ATOM 1170 N SER A 76 -13.814 -4.355 -11.549 1.00 0.00 N ATOM 1171 CA SER A 76 -12.389 -3.991 -11.518 1.00 0.00 C ATOM 1172 C SER A 76 -12.159 -2.661 -10.797 1.00 0.00 C ATOM 1173 O SER A 76 -12.734 -1.630 -11.159 1.00 0.00 O ATOM 1174 CB SER A 76 -11.830 -3.935 -12.943 1.00 0.00 C ATOM 1175 OG SER A 76 -10.512 -3.402 -12.943 1.00 0.00 O ATOM 0 H SER A 76 -14.392 -3.633 -11.979 1.00 0.00 H new ATOM 0 HA SER A 76 -11.859 -4.760 -10.957 1.00 0.00 H new ATOM 0 HB2 SER A 76 -11.824 -4.935 -13.376 1.00 0.00 H new ATOM 0 HB3 SER A 76 -12.477 -3.320 -13.569 1.00 0.00 H new ATOM 0 HG SER A 76 -10.170 -3.375 -13.861 1.00 0.00 H new ATOM 1181 N LYS A 77 -11.253 -2.669 -9.810 1.00 0.00 N ATOM 1182 CA LYS A 77 -10.775 -1.466 -9.109 1.00 0.00 C ATOM 1183 C LYS A 77 -9.949 -0.556 -10.029 1.00 0.00 C ATOM 1184 O LYS A 77 -10.004 0.663 -9.887 1.00 0.00 O ATOM 1185 CB LYS A 77 -9.983 -1.916 -7.865 1.00 0.00 C ATOM 1186 CG LYS A 77 -9.469 -0.781 -6.961 1.00 0.00 C ATOM 1187 CD LYS A 77 -10.584 0.095 -6.372 1.00 0.00 C ATOM 1188 CE LYS A 77 -9.980 1.091 -5.374 1.00 0.00 C ATOM 1189 NZ LYS A 77 -11.020 1.941 -4.735 1.00 0.00 N ATOM 0 H LYS A 77 -10.822 -3.528 -9.468 1.00 0.00 H new ATOM 0 HA LYS A 77 -11.626 -0.862 -8.795 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -10.618 -2.572 -7.269 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -9.130 -2.510 -8.194 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -8.890 -1.213 -6.145 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -8.790 -0.151 -7.535 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -11.100 0.630 -7.169 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -11.327 -0.529 -5.875 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -9.434 0.546 -4.604 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -9.258 1.726 -5.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -10.569 2.599 -4.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -11.525 2.481 -5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -11.695 1.338 -4.223 1.00 0.00 H new ATOM 1203 N GLY A 78 -9.249 -1.127 -11.013 1.00 0.00 N ATOM 1204 CA GLY A 78 -8.513 -0.377 -12.038 1.00 0.00 C ATOM 1205 C GLY A 78 -9.444 0.393 -12.977 1.00 0.00 C ATOM 1206 O GLY A 78 -9.249 1.588 -13.205 1.00 0.00 O ATOM 0 H GLY A 78 -9.176 -2.138 -11.123 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -7.831 0.322 -11.554 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -7.902 -1.067 -12.621 1.00 0.00 H new ATOM 1210 N HIS A 79 -10.519 -0.245 -13.451 1.00 0.00 N ATOM 1211 CA HIS A 79 -11.540 0.428 -14.263 1.00 0.00 C ATOM 1212 C HIS A 79 -12.320 1.475 -13.445 1.00 0.00 C ATOM 1213 O HIS A 79 -12.622 2.557 -13.951 1.00 0.00 O ATOM 1214 CB HIS A 79 -12.473 -0.620 -14.877 1.00 0.00 C ATOM 1215 CG HIS A 79 -13.432 -0.037 -15.889 1.00 0.00 C ATOM 1216 ND1 HIS A 79 -14.642 0.548 -15.627 1.00 0.00 N flip ATOM 1217 CD2 HIS A 79 -13.239 0.027 -17.252 1.00 0.00 C flip ATOM 1218 CE1 HIS A 79 -15.195 0.967 -16.845 1.00 0.00 C flip ATOM 1219 NE2 HIS A 79 -14.308 0.631 -17.800 1.00 0.00 N flip ATOM 0 H HIS A 79 -10.706 -1.234 -13.285 1.00 0.00 H new ATOM 0 HA HIS A 79 -11.046 0.973 -15.067 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -11.875 -1.395 -15.356 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -13.042 -1.102 -14.082 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -12.378 -0.344 -17.788 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -16.144 1.461 -16.989 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -14.429 0.809 -18.797 1.00 0.00 H new ATOM 1227 N LEU A 80 -12.582 1.206 -12.159 1.00 0.00 N ATOM 1228 CA LEU A 80 -13.174 2.188 -11.246 1.00 0.00 C ATOM 1229 C LEU A 80 -12.257 3.404 -11.021 1.00 0.00 C ATOM 1230 O LEU A 80 -12.743 4.534 -11.001 1.00 0.00 O ATOM 1231 CB LEU A 80 -13.541 1.495 -9.925 1.00 0.00 C ATOM 1232 CG LEU A 80 -14.197 2.436 -8.898 1.00 0.00 C ATOM 1233 CD1 LEU A 80 -15.525 3.004 -9.398 1.00 0.00 C ATOM 1234 CD2 LEU A 80 -14.466 1.673 -7.608 1.00 0.00 C ATOM 0 H LEU A 80 -12.389 0.303 -11.725 1.00 0.00 H new ATOM 0 HA LEU A 80 -14.081 2.583 -11.703 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -14.220 0.669 -10.134 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -12.640 1.064 -9.488 1.00 0.00 H new ATOM 0 HG LEU A 80 -13.506 3.263 -8.734 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -15.948 3.661 -8.639 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -15.357 3.569 -10.315 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -16.218 2.187 -9.598 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -14.930 2.339 -6.881 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -15.135 0.837 -7.813 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -13.526 1.296 -7.206 1.00 0.00 H new ATOM 1246 N LYS A 81 -10.932 3.212 -10.924 1.00 0.00 N ATOM 1247 CA LYS A 81 -9.977 4.328 -10.899 1.00 0.00 C ATOM 1248 C LYS A 81 -10.070 5.153 -12.184 1.00 0.00 C ATOM 1249 O LYS A 81 -10.200 6.367 -12.084 1.00 0.00 O ATOM 1250 CB LYS A 81 -8.549 3.832 -10.606 1.00 0.00 C ATOM 1251 CG LYS A 81 -7.541 4.995 -10.561 1.00 0.00 C ATOM 1252 CD LYS A 81 -6.164 4.523 -10.070 1.00 0.00 C ATOM 1253 CE LYS A 81 -5.068 5.591 -10.207 1.00 0.00 C ATOM 1254 NZ LYS A 81 -5.311 6.798 -9.371 1.00 0.00 N ATOM 0 H LYS A 81 -10.498 2.291 -10.862 1.00 0.00 H new ATOM 0 HA LYS A 81 -10.243 4.995 -10.079 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -8.536 3.302 -9.654 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -8.247 3.118 -11.372 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -7.444 5.434 -11.554 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -7.916 5.778 -9.902 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -6.242 4.225 -9.024 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -5.870 3.637 -10.633 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -4.109 5.154 -9.931 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -4.992 5.891 -11.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -4.408 7.140 -8.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -5.742 7.543 -9.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -5.953 6.556 -8.590 1.00 0.00 H new ATOM 1268 N VAL A 82 -10.111 4.533 -13.366 1.00 0.00 N ATOM 1269 CA VAL A 82 -10.306 5.261 -14.641 1.00 0.00 C ATOM 1270 C VAL A 82 -11.622 6.054 -14.642 1.00 0.00 C ATOM 1271 O VAL A 82 -11.620 7.224 -15.020 1.00 0.00 O ATOM 1272 CB VAL A 82 -10.207 4.325 -15.863 1.00 0.00 C ATOM 1273 CG1 VAL A 82 -10.492 5.054 -17.185 1.00 0.00 C ATOM 1274 CG2 VAL A 82 -8.797 3.730 -15.976 1.00 0.00 C ATOM 0 H VAL A 82 -10.012 3.524 -13.476 1.00 0.00 H new ATOM 0 HA VAL A 82 -9.491 5.980 -14.725 1.00 0.00 H new ATOM 0 HB VAL A 82 -10.956 3.549 -15.704 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -10.409 4.351 -18.014 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -11.499 5.470 -17.161 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -9.770 5.859 -17.319 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -8.748 3.073 -16.844 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -8.070 4.535 -16.089 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -8.570 3.159 -15.076 1.00 0.00 H new ATOM 1284 N HIS A 83 -12.726 5.483 -14.145 1.00 0.00 N ATOM 1285 CA HIS A 83 -13.991 6.212 -13.966 1.00 0.00 C ATOM 1286 C HIS A 83 -13.818 7.461 -13.078 1.00 0.00 C ATOM 1287 O HIS A 83 -14.241 8.549 -13.465 1.00 0.00 O ATOM 1288 CB HIS A 83 -15.063 5.253 -13.413 1.00 0.00 C ATOM 1289 CG HIS A 83 -16.323 5.942 -12.943 1.00 0.00 C ATOM 1290 ND1 HIS A 83 -17.415 6.259 -13.711 1.00 0.00 N ATOM 1291 CD2 HIS A 83 -16.590 6.365 -11.668 1.00 0.00 C ATOM 1292 CE1 HIS A 83 -18.323 6.862 -12.930 1.00 0.00 C ATOM 1293 NE2 HIS A 83 -17.866 6.968 -11.658 1.00 0.00 N ATOM 0 H HIS A 83 -12.769 4.506 -13.856 1.00 0.00 H new ATOM 0 HA HIS A 83 -14.321 6.580 -14.937 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -15.323 4.531 -14.187 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -14.638 4.690 -12.582 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -17.519 6.068 -14.708 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -15.936 6.256 -10.816 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -19.286 7.215 -13.268 1.00 0.00 H new ATOM 1301 N ILE A 84 -13.150 7.350 -11.925 1.00 0.00 N ATOM 1302 CA ILE A 84 -12.916 8.492 -11.023 1.00 0.00 C ATOM 1303 C ILE A 84 -11.993 9.538 -11.671 1.00 0.00 C ATOM 1304 O ILE A 84 -12.340 10.720 -11.704 1.00 0.00 O ATOM 1305 CB ILE A 84 -12.422 8.001 -9.640 1.00 0.00 C ATOM 1306 CG1 ILE A 84 -13.528 7.165 -8.947 1.00 0.00 C ATOM 1307 CG2 ILE A 84 -12.028 9.187 -8.741 1.00 0.00 C ATOM 1308 CD1 ILE A 84 -13.071 6.416 -7.688 1.00 0.00 C ATOM 0 H ILE A 84 -12.756 6.471 -11.588 1.00 0.00 H new ATOM 0 HA ILE A 84 -13.862 9.004 -10.849 1.00 0.00 H new ATOM 0 HB ILE A 84 -11.541 7.379 -9.797 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -14.352 7.827 -8.680 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -13.919 6.441 -9.662 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -11.685 8.814 -7.776 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -11.227 9.754 -9.216 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -12.892 9.834 -8.593 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -13.910 5.859 -7.271 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -12.269 5.724 -7.947 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -12.709 7.132 -6.950 1.00 0.00 H new ATOM 1320 N GLU A 85 -10.865 9.116 -12.249 1.00 0.00 N ATOM 1321 CA GLU A 85 -9.873 9.978 -12.913 1.00 0.00 C ATOM 1322 C GLU A 85 -10.470 10.781 -14.087 1.00 0.00 C ATOM 1323 O GLU A 85 -10.079 11.931 -14.303 1.00 0.00 O ATOM 1324 CB GLU A 85 -8.712 9.111 -13.446 1.00 0.00 C ATOM 1325 CG GLU A 85 -7.830 8.434 -12.378 1.00 0.00 C ATOM 1326 CD GLU A 85 -6.784 9.336 -11.706 1.00 0.00 C ATOM 1327 OE1 GLU A 85 -6.254 10.283 -12.331 1.00 0.00 O ATOM 1328 OE2 GLU A 85 -6.453 9.077 -10.521 1.00 0.00 O ATOM 0 H GLU A 85 -10.605 8.130 -12.270 1.00 0.00 H new ATOM 0 HA GLU A 85 -9.522 10.691 -12.167 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -9.129 8.336 -14.089 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -8.075 9.736 -14.072 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.479 8.024 -11.605 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -7.314 7.593 -12.840 1.00 0.00 H new ATOM 1335 N ARG A 86 -11.421 10.201 -14.840 1.00 0.00 N ATOM 1336 CA ARG A 86 -12.048 10.833 -16.018 1.00 0.00 C ATOM 1337 C ARG A 86 -13.326 11.622 -15.705 1.00 0.00 C ATOM 1338 O ARG A 86 -13.552 12.658 -16.332 1.00 0.00 O ATOM 1339 CB ARG A 86 -12.317 9.769 -17.101 1.00 0.00 C ATOM 1340 CG ARG A 86 -11.055 9.088 -17.674 1.00 0.00 C ATOM 1341 CD ARG A 86 -10.039 10.038 -18.322 1.00 0.00 C ATOM 1342 NE ARG A 86 -10.612 10.782 -19.463 1.00 0.00 N ATOM 1343 CZ ARG A 86 -10.057 11.794 -20.105 1.00 0.00 C ATOM 1344 NH1 ARG A 86 -8.881 12.260 -19.786 1.00 0.00 N ATOM 1345 NH2 ARG A 86 -10.680 12.368 -21.096 1.00 0.00 N ATOM 0 H ARG A 86 -11.782 9.267 -14.646 1.00 0.00 H new ATOM 0 HA ARG A 86 -11.335 11.572 -16.384 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -12.967 9.001 -16.681 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -12.863 10.236 -17.920 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -10.559 8.543 -16.871 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -11.364 8.351 -18.415 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -9.679 10.745 -17.575 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -9.176 9.466 -18.662 1.00 0.00 H new ATOM 0 HE ARG A 86 -11.531 10.483 -19.788 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -8.358 11.841 -19.017 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -8.485 13.043 -20.305 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -11.602 12.036 -21.380 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -10.246 13.149 -21.588 1.00 0.00 H new ATOM 1359 N VAL A 87 -14.159 11.158 -14.767 1.00 0.00 N ATOM 1360 CA VAL A 87 -15.505 11.720 -14.515 1.00 0.00 C ATOM 1361 C VAL A 87 -15.541 12.682 -13.319 1.00 0.00 C ATOM 1362 O VAL A 87 -16.251 13.688 -13.378 1.00 0.00 O ATOM 1363 CB VAL A 87 -16.556 10.595 -14.353 1.00 0.00 C ATOM 1364 CG1 VAL A 87 -17.985 11.137 -14.198 1.00 0.00 C ATOM 1365 CG2 VAL A 87 -16.571 9.656 -15.570 1.00 0.00 C ATOM 0 H VAL A 87 -13.924 10.378 -14.154 1.00 0.00 H new ATOM 0 HA VAL A 87 -15.760 12.311 -15.394 1.00 0.00 H new ATOM 0 HB VAL A 87 -16.259 10.063 -13.449 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -18.680 10.305 -14.088 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -18.039 11.774 -13.315 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -18.252 11.718 -15.081 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -17.321 8.879 -15.421 1.00 0.00 H new ATOM 0 HG22 VAL A 87 -16.813 10.226 -16.467 1.00 0.00 H new ATOM 0 HG23 VAL A 87 -15.590 9.196 -15.687 1.00 0.00 H new ATOM 1375 N HIS A 88 -14.779 12.413 -12.253 1.00 0.00 N ATOM 1376 CA HIS A 88 -14.905 13.130 -10.971 1.00 0.00 C ATOM 1377 C HIS A 88 -13.664 13.936 -10.546 1.00 0.00 C ATOM 1378 O HIS A 88 -13.802 14.938 -9.842 1.00 0.00 O ATOM 1379 CB HIS A 88 -15.294 12.120 -9.882 1.00 0.00 C ATOM 1380 CG HIS A 88 -16.579 11.379 -10.168 1.00 0.00 C ATOM 1381 ND1 HIS A 88 -17.845 11.916 -10.209 1.00 0.00 N ATOM 1382 CD2 HIS A 88 -16.708 10.034 -10.358 1.00 0.00 C ATOM 1383 CE1 HIS A 88 -18.725 10.919 -10.396 1.00 0.00 C ATOM 1384 NE2 HIS A 88 -18.080 9.731 -10.482 1.00 0.00 N ATOM 0 H HIS A 88 -14.057 11.693 -12.251 1.00 0.00 H new ATOM 0 HA HIS A 88 -15.680 13.884 -11.112 1.00 0.00 H new ATOM 0 HB2 HIS A 88 -14.487 11.397 -9.765 1.00 0.00 H new ATOM 0 HB3 HIS A 88 -15.392 12.644 -8.931 1.00 0.00 H new ATOM 0 HD2 HIS A 88 -15.897 9.322 -10.405 1.00 0.00 H new ATOM 0 HE1 HIS A 88 -19.795 11.046 -10.468 1.00 0.00 H new ATOM 0 HE2 HIS A 88 -18.499 8.810 -10.610 1.00 0.00 H new