USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 352 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 35 CYS SG : rot 129:sc= 0.216 USER MOD Set 1.2: A 38 CYS SG : rot 22:sc= -0.212! USER MOD Set 1.3: A 51 HIS : no HD1:sc= -0.468 K(o=-0.52,f=-1.9) USER MOD Set 1.4: A 55 HIS : no HD1:sc= -0.0579 K(o=-0.52,f=-1.7) USER MOD Set 2.1: A 6 CYS SG : rot -128:sc= 0.209 USER MOD Set 2.2: A 9 CYS SG : rot 50:sc= 0.108 USER MOD Set 2.3: A 22 HIS :FLIP no HE2:sc= -0.0325 F(o=-0.7,f=0.1) USER MOD Set 2.4: A 26 HIS : no HE2:sc= -0.185 K(o=0.1,f=-1.7) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0725 K(o=-0.072,f=-3.3!) USER MOD Single : A 10 SER OG : rot -56:sc= 1.28 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0288 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0366 USER MOD Single : A 17 ASN : amide:sc= -0.216 K(o=-0.22,f=-2.8!) USER MOD Single : A 24 GLN : amide:sc= -0.471 K(o=-0.47,f=-4.4!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl 165:sc= -0.0759 (180deg=-0.393) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -120:sc= -0.579 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0126 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -85:sc= 0.858 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -1.857 16.061 6.649 1.00 0.00 N ATOM 57 CA LYS A 5 -0.603 15.717 7.328 1.00 0.00 C ATOM 58 C LYS A 5 -0.375 14.210 7.184 1.00 0.00 C ATOM 59 O LYS A 5 -1.306 13.421 7.382 1.00 0.00 O ATOM 60 CB LYS A 5 -0.696 16.116 8.833 1.00 0.00 C ATOM 61 CG LYS A 5 0.523 15.702 9.697 1.00 0.00 C ATOM 62 CD LYS A 5 0.361 16.053 11.194 1.00 0.00 C ATOM 63 CE LYS A 5 0.252 17.565 11.451 1.00 0.00 C ATOM 64 NZ LYS A 5 0.063 17.876 12.892 1.00 0.00 N1+ ATOM 0 HA LYS A 5 0.233 16.256 6.883 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.819 17.197 8.900 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.593 15.666 9.258 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.681 14.628 9.598 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.416 16.193 9.311 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.530 15.559 11.582 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.212 15.657 11.748 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.154 18.059 11.089 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.584 17.970 10.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.005 18.906 13.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.811 17.426 13.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.873 17.514 13.435 1.00 0.00 H new ATOM 78 N CYS A 6 0.849 13.802 6.816 1.00 0.00 N ATOM 79 CA CYS A 6 1.223 12.388 6.797 1.00 0.00 C ATOM 80 C CYS A 6 1.444 11.921 8.245 1.00 0.00 C ATOM 81 O CYS A 6 2.531 12.104 8.775 1.00 0.00 O ATOM 82 CB CYS A 6 2.505 12.153 5.963 1.00 0.00 C ATOM 83 SG CYS A 6 3.041 10.413 5.976 1.00 0.00 S ATOM 0 H CYS A 6 1.594 14.436 6.528 1.00 0.00 H new ATOM 0 HA CYS A 6 0.421 11.816 6.331 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.327 12.467 4.934 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.307 12.779 6.353 1.00 0.00 H new ATOM 0 HG CYS A 6 4.294 10.347 6.316 1.00 0.00 H new ATOM 88 N ASN A 7 0.378 11.372 8.866 1.00 0.00 N ATOM 89 CA ASN A 7 0.366 10.897 10.283 1.00 0.00 C ATOM 90 C ASN A 7 1.566 9.977 10.632 1.00 0.00 C ATOM 91 O ASN A 7 2.129 10.081 11.724 1.00 0.00 O ATOM 92 CB ASN A 7 -0.966 10.151 10.596 1.00 0.00 C ATOM 93 CG ASN A 7 -2.231 11.002 10.414 1.00 0.00 C ATOM 94 OD1 ASN A 7 -2.299 11.881 9.559 1.00 0.00 O ATOM 95 ND2 ASN A 7 -3.246 10.746 11.225 1.00 0.00 N ATOM 0 H ASN A 7 -0.518 11.240 8.396 1.00 0.00 H new ATOM 0 HA ASN A 7 0.453 11.790 10.902 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.037 9.275 9.951 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -0.932 9.789 11.623 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.109 11.284 11.148 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.165 10.011 11.927 1.00 0.00 H new ATOM 102 N VAL A 8 1.959 9.110 9.673 1.00 0.00 N ATOM 103 CA VAL A 8 3.079 8.141 9.845 1.00 0.00 C ATOM 104 C VAL A 8 4.409 8.874 10.166 1.00 0.00 C ATOM 105 O VAL A 8 5.157 8.496 11.074 1.00 0.00 O ATOM 106 CB VAL A 8 3.268 7.242 8.560 1.00 0.00 C ATOM 107 CG1 VAL A 8 4.327 6.135 8.793 1.00 0.00 C ATOM 108 CG2 VAL A 8 1.924 6.636 8.089 1.00 0.00 C ATOM 0 H VAL A 8 1.513 9.057 8.757 1.00 0.00 H new ATOM 0 HA VAL A 8 2.817 7.498 10.685 1.00 0.00 H new ATOM 0 HB VAL A 8 3.636 7.890 7.764 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.432 5.535 7.889 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.285 6.594 9.037 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.010 5.496 9.617 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.092 6.024 7.203 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.505 6.018 8.883 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.227 7.439 7.848 1.00 0.00 H new ATOM 118 N CYS A 9 4.663 9.940 9.398 1.00 0.00 N ATOM 119 CA CYS A 9 5.842 10.822 9.583 1.00 0.00 C ATOM 120 C CYS A 9 5.597 11.908 10.650 1.00 0.00 C ATOM 121 O CYS A 9 6.539 12.422 11.245 1.00 0.00 O ATOM 122 CB CYS A 9 6.180 11.518 8.256 1.00 0.00 C ATOM 123 SG CYS A 9 6.777 10.414 6.945 1.00 0.00 S ATOM 0 H CYS A 9 4.060 10.224 8.626 1.00 0.00 H new ATOM 0 HA CYS A 9 6.665 10.190 9.916 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.291 12.036 7.898 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.938 12.278 8.444 1.00 0.00 H new ATOM 0 HG CYS A 9 5.966 9.405 6.825 1.00 0.00 H new ATOM 128 N SER A 10 4.313 12.260 10.788 1.00 0.00 N ATOM 129 CA SER A 10 3.762 13.409 11.559 1.00 0.00 C ATOM 130 C SER A 10 4.083 14.769 10.875 1.00 0.00 C ATOM 131 O SER A 10 3.843 15.830 11.453 1.00 0.00 O ATOM 132 CB SER A 10 4.163 13.395 13.068 1.00 0.00 C ATOM 133 OG SER A 10 5.519 13.758 13.277 1.00 0.00 O ATOM 0 H SER A 10 3.572 11.721 10.339 1.00 0.00 H new ATOM 0 HA SER A 10 2.679 13.287 11.547 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.518 14.081 13.618 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.990 12.399 13.477 1.00 0.00 H new ATOM 0 HG SER A 10 6.100 13.165 12.757 1.00 0.00 H new ATOM 139 N ARG A 11 4.574 14.713 9.612 1.00 0.00 N ATOM 140 CA ARG A 11 4.994 15.903 8.823 1.00 0.00 C ATOM 141 C ARG A 11 3.880 16.369 7.864 1.00 0.00 C ATOM 142 O ARG A 11 2.943 15.616 7.579 1.00 0.00 O ATOM 143 CB ARG A 11 6.288 15.561 8.038 1.00 0.00 C ATOM 144 CG ARG A 11 7.465 15.089 8.927 1.00 0.00 C ATOM 145 CD ARG A 11 7.940 16.160 9.919 1.00 0.00 C ATOM 146 NE ARG A 11 8.934 15.627 10.871 1.00 0.00 N ATOM 147 CZ ARG A 11 9.782 16.356 11.609 1.00 0.00 C ATOM 148 NH1 ARG A 11 9.823 17.674 11.504 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 10.590 15.746 12.459 1.00 0.00 N ATOM 0 H ARG A 11 4.691 13.835 9.107 1.00 0.00 H new ATOM 0 HA ARG A 11 5.190 16.727 9.509 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.062 14.782 7.310 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.602 16.441 7.476 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.161 14.200 9.480 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.300 14.798 8.289 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.375 16.996 9.370 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.084 16.551 10.469 1.00 0.00 H new ATOM 0 HE ARG A 11 8.979 14.613 10.976 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.202 18.153 10.852 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.476 18.211 12.075 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.564 14.730 12.548 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.240 16.291 13.026 1.00 0.00 H new ATOM 163 N THR A 12 4.026 17.602 7.327 1.00 0.00 N ATOM 164 CA THR A 12 2.981 18.268 6.513 1.00 0.00 C ATOM 165 C THR A 12 3.212 18.083 4.993 1.00 0.00 C ATOM 166 O THR A 12 4.318 17.749 4.543 1.00 0.00 O ATOM 167 CB THR A 12 2.895 19.807 6.840 1.00 0.00 C ATOM 168 OG1 THR A 12 1.713 20.381 6.246 1.00 0.00 O ATOM 169 CG2 THR A 12 4.132 20.590 6.343 1.00 0.00 C ATOM 0 H THR A 12 4.870 18.163 7.445 1.00 0.00 H new ATOM 0 HA THR A 12 2.039 17.787 6.778 1.00 0.00 H new ATOM 0 HB THR A 12 2.855 19.890 7.926 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.671 21.337 6.458 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.020 21.645 6.594 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.028 20.196 6.822 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.221 20.482 5.262 1.00 0.00 H new ATOM 177 N PHE A 13 2.125 18.285 4.233 1.00 0.00 N ATOM 178 CA PHE A 13 2.143 18.381 2.749 1.00 0.00 C ATOM 179 C PHE A 13 2.646 19.760 2.252 1.00 0.00 C ATOM 180 O PHE A 13 3.064 20.622 3.037 1.00 0.00 O ATOM 181 CB PHE A 13 0.697 18.155 2.186 1.00 0.00 C ATOM 182 CG PHE A 13 -0.341 19.273 2.496 1.00 0.00 C ATOM 183 CD1 PHE A 13 -0.382 19.937 3.731 1.00 0.00 C ATOM 184 CD2 PHE A 13 -1.262 19.666 1.534 1.00 0.00 C ATOM 185 CE1 PHE A 13 -1.301 20.936 3.977 1.00 0.00 C ATOM 186 CE2 PHE A 13 -2.179 20.667 1.781 1.00 0.00 C ATOM 187 CZ PHE A 13 -2.199 21.300 3.000 1.00 0.00 C ATOM 0 H PHE A 13 1.191 18.389 4.629 1.00 0.00 H new ATOM 0 HA PHE A 13 2.830 17.614 2.391 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.764 18.040 1.104 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.317 17.214 2.584 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.320 19.661 4.504 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.261 19.177 0.571 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.316 21.432 4.936 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.883 20.954 1.014 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.919 22.082 3.191 1.00 0.00 H new ATOM 197 N PHE A 14 2.579 19.929 0.923 1.00 0.00 N ATOM 198 CA PHE A 14 2.800 21.192 0.216 1.00 0.00 C ATOM 199 C PHE A 14 1.540 21.414 -0.645 1.00 0.00 C ATOM 200 O PHE A 14 0.817 22.398 -0.483 1.00 0.00 O ATOM 201 CB PHE A 14 4.091 21.106 -0.642 1.00 0.00 C ATOM 202 CG PHE A 14 4.362 22.337 -1.510 1.00 0.00 C ATOM 203 CD1 PHE A 14 4.844 23.515 -0.944 1.00 0.00 C ATOM 204 CD2 PHE A 14 4.137 22.311 -2.890 1.00 0.00 C ATOM 205 CE1 PHE A 14 5.086 24.630 -1.722 1.00 0.00 C ATOM 206 CE2 PHE A 14 4.379 23.428 -3.668 1.00 0.00 C ATOM 207 CZ PHE A 14 4.859 24.586 -3.083 1.00 0.00 C ATOM 0 H PHE A 14 2.361 19.159 0.291 1.00 0.00 H new ATOM 0 HA PHE A 14 2.948 22.031 0.896 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.942 20.950 0.021 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.025 20.230 -1.287 1.00 0.00 H new ATOM 0 HD1 PHE A 14 5.031 23.557 0.119 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.770 21.407 -3.354 1.00 0.00 H new ATOM 0 HE1 PHE A 14 5.453 25.537 -1.265 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.193 23.396 -4.731 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.056 25.456 -3.691 1.00 0.00 H new ATOM 217 N SER A 15 1.278 20.442 -1.540 1.00 0.00 N ATOM 218 CA SER A 15 0.009 20.319 -2.283 1.00 0.00 C ATOM 219 C SER A 15 -0.759 19.095 -1.755 1.00 0.00 C ATOM 220 O SER A 15 -0.141 18.153 -1.235 1.00 0.00 O ATOM 221 CB SER A 15 0.288 20.159 -3.788 1.00 0.00 C ATOM 222 OG SER A 15 1.102 19.025 -4.052 1.00 0.00 O ATOM 0 H SER A 15 1.951 19.711 -1.770 1.00 0.00 H new ATOM 0 HA SER A 15 -0.589 21.219 -2.138 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.656 20.063 -4.325 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.780 21.056 -4.165 1.00 0.00 H new ATOM 0 HG SER A 15 1.258 18.952 -5.017 1.00 0.00 H new ATOM 228 N GLU A 16 -2.102 19.105 -1.880 1.00 0.00 N ATOM 229 CA GLU A 16 -2.965 18.008 -1.377 1.00 0.00 C ATOM 230 C GLU A 16 -2.701 16.709 -2.157 1.00 0.00 C ATOM 231 O GLU A 16 -2.751 15.610 -1.592 1.00 0.00 O ATOM 232 CB GLU A 16 -4.454 18.406 -1.481 1.00 0.00 C ATOM 233 CG GLU A 16 -4.847 19.622 -0.629 1.00 0.00 C ATOM 234 CD GLU A 16 -6.318 20.035 -0.807 1.00 0.00 C ATOM 235 OE1 GLU A 16 -6.682 20.485 -1.912 1.00 0.00 O ATOM 236 OE2 GLU A 16 -7.112 19.913 0.149 1.00 0.00 O1- ATOM 0 H GLU A 16 -2.618 19.863 -2.327 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.723 17.833 -0.329 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.689 18.617 -2.524 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.067 17.555 -1.182 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.664 19.396 0.422 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.206 20.464 -0.890 1.00 0.00 H new ATOM 243 N ASN A 17 -2.373 16.861 -3.454 1.00 0.00 N ATOM 244 CA ASN A 17 -2.030 15.732 -4.341 1.00 0.00 C ATOM 245 C ASN A 17 -0.635 15.201 -3.976 1.00 0.00 C ATOM 246 O ASN A 17 -0.344 14.017 -4.136 1.00 0.00 O ATOM 247 CB ASN A 17 -2.049 16.172 -5.828 1.00 0.00 C ATOM 248 CG ASN A 17 -3.403 16.710 -6.310 1.00 0.00 C ATOM 249 OD1 ASN A 17 -4.135 17.356 -5.563 1.00 0.00 O ATOM 250 ND2 ASN A 17 -3.754 16.430 -7.561 1.00 0.00 N ATOM 0 H ASN A 17 -2.338 17.769 -3.917 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.772 14.945 -4.206 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.292 16.942 -5.977 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.767 15.322 -6.450 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.651 16.753 -7.924 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.126 15.892 -8.158 1.00 0.00 H new ATOM 257 N GLY A 18 0.217 16.123 -3.491 1.00 0.00 N ATOM 258 CA GLY A 18 1.552 15.793 -3.012 1.00 0.00 C ATOM 259 C GLY A 18 1.523 14.877 -1.800 1.00 0.00 C ATOM 260 O GLY A 18 2.321 13.941 -1.717 1.00 0.00 O ATOM 0 H GLY A 18 -0.010 17.115 -3.424 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.114 15.313 -3.813 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.081 16.711 -2.757 1.00 0.00 H new ATOM 264 N LEU A 19 0.588 15.148 -0.862 1.00 0.00 N ATOM 265 CA LEU A 19 0.340 14.279 0.300 1.00 0.00 C ATOM 266 C LEU A 19 -0.061 12.863 -0.158 1.00 0.00 C ATOM 267 O LEU A 19 0.420 11.894 0.399 1.00 0.00 O ATOM 268 CB LEU A 19 -0.757 14.901 1.220 1.00 0.00 C ATOM 269 CG LEU A 19 -0.799 14.431 2.730 1.00 0.00 C ATOM 270 CD1 LEU A 19 -1.425 13.028 2.922 1.00 0.00 C ATOM 271 CD2 LEU A 19 0.606 14.505 3.380 1.00 0.00 C ATOM 0 H LEU A 19 -0.011 15.973 -0.893 1.00 0.00 H new ATOM 0 HA LEU A 19 1.261 14.198 0.877 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.631 15.984 1.208 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.729 14.689 0.775 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.459 15.131 3.243 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.421 12.770 3.981 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.451 13.034 2.553 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.844 12.291 2.367 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.545 14.176 4.417 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.294 13.859 2.834 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.969 15.532 3.346 1.00 0.00 H new ATOM 283 N ARG A 20 -0.954 12.781 -1.168 1.00 0.00 N ATOM 284 CA ARG A 20 -1.429 11.496 -1.743 1.00 0.00 C ATOM 285 C ARG A 20 -0.278 10.668 -2.354 1.00 0.00 C ATOM 286 O ARG A 20 -0.169 9.460 -2.107 1.00 0.00 O ATOM 287 CB ARG A 20 -2.505 11.751 -2.829 1.00 0.00 C ATOM 288 CG ARG A 20 -3.767 12.484 -2.333 1.00 0.00 C ATOM 289 CD ARG A 20 -4.535 11.696 -1.254 1.00 0.00 C ATOM 290 NE ARG A 20 -4.916 10.332 -1.689 1.00 0.00 N ATOM 291 CZ ARG A 20 -5.903 9.589 -1.155 1.00 0.00 C ATOM 292 NH1 ARG A 20 -6.713 10.096 -0.237 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -6.081 8.341 -1.560 1.00 0.00 N ATOM 0 H ARG A 20 -1.368 13.602 -1.610 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.859 10.924 -0.921 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.057 12.334 -3.634 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.803 10.794 -3.256 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.482 13.456 -1.931 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.429 12.670 -3.179 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.919 11.626 -0.357 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.434 12.248 -0.981 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.386 9.922 -2.458 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.592 11.060 0.073 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.457 9.522 0.160 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.471 7.945 -2.275 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.828 7.776 -1.157 1.00 0.00 H new ATOM 307 N GLU A 21 0.561 11.341 -3.163 1.00 0.00 N ATOM 308 CA GLU A 21 1.738 10.736 -3.814 1.00 0.00 C ATOM 309 C GLU A 21 2.719 10.175 -2.755 1.00 0.00 C ATOM 310 O GLU A 21 3.247 9.063 -2.890 1.00 0.00 O ATOM 311 CB GLU A 21 2.438 11.799 -4.709 1.00 0.00 C ATOM 312 CG GLU A 21 3.672 11.305 -5.494 1.00 0.00 C ATOM 313 CD GLU A 21 4.328 12.408 -6.352 1.00 0.00 C ATOM 314 OE1 GLU A 21 3.925 12.587 -7.521 1.00 0.00 O ATOM 315 OE2 GLU A 21 5.234 13.109 -5.852 1.00 0.00 O1- ATOM 0 H GLU A 21 0.440 12.329 -3.385 1.00 0.00 H new ATOM 0 HA GLU A 21 1.414 9.904 -4.440 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.708 12.185 -5.421 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.742 12.635 -4.079 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.408 10.913 -4.792 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.377 10.478 -6.140 1.00 0.00 H new ATOM 322 N HIS A 22 2.910 10.964 -1.691 1.00 0.00 N ATOM 323 CA HIS A 22 3.732 10.605 -0.529 1.00 0.00 C ATOM 324 C HIS A 22 3.067 9.448 0.264 1.00 0.00 C ATOM 325 O HIS A 22 3.757 8.534 0.713 1.00 0.00 O ATOM 326 CB HIS A 22 3.941 11.892 0.337 1.00 0.00 C ATOM 327 CG HIS A 22 4.714 11.765 1.641 1.00 0.00 C ATOM 328 ND1 HIS A 22 5.075 10.682 2.368 1.00 0.00 N flip ATOM 329 CD2 HIS A 22 5.065 12.845 2.413 1.00 0.00 C flip ATOM 330 CE1 HIS A 22 5.599 11.064 3.579 1.00 0.00 C flip ATOM 331 NE2 HIS A 22 5.578 12.379 3.552 1.00 0.00 N flip ATOM 0 H HIS A 22 2.489 11.889 -1.612 1.00 0.00 H new ATOM 0 HA HIS A 22 4.710 10.237 -0.841 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.451 12.630 -0.282 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.957 12.298 0.572 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.972 9.715 2.059 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.947 13.885 2.146 1.00 0.00 H new ATOM 0 HE1 HIS A 22 5.950 10.426 4.377 1.00 0.00 H new ATOM 339 N LEU A 23 1.735 9.487 0.389 1.00 0.00 N ATOM 340 CA LEU A 23 0.948 8.573 1.247 1.00 0.00 C ATOM 341 C LEU A 23 1.183 7.093 0.877 1.00 0.00 C ATOM 342 O LEU A 23 1.267 6.217 1.756 1.00 0.00 O ATOM 343 CB LEU A 23 -0.559 8.929 1.137 1.00 0.00 C ATOM 344 CG LEU A 23 -1.474 8.374 2.267 1.00 0.00 C ATOM 345 CD1 LEU A 23 -1.101 8.985 3.641 1.00 0.00 C ATOM 346 CD2 LEU A 23 -2.974 8.594 1.940 1.00 0.00 C ATOM 0 H LEU A 23 1.157 10.164 -0.109 1.00 0.00 H new ATOM 0 HA LEU A 23 1.280 8.703 2.277 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.655 10.015 1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.931 8.560 0.181 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.307 7.299 2.327 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.757 8.578 4.410 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.066 8.739 3.880 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.217 10.068 3.601 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.585 8.195 2.749 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.170 9.661 1.829 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.223 8.081 1.011 1.00 0.00 H new ATOM 358 N GLN A 24 1.366 6.851 -0.434 1.00 0.00 N ATOM 359 CA GLN A 24 1.540 5.508 -1.006 1.00 0.00 C ATOM 360 C GLN A 24 2.918 4.885 -0.673 1.00 0.00 C ATOM 361 O GLN A 24 3.081 3.669 -0.780 1.00 0.00 O ATOM 362 CB GLN A 24 1.309 5.571 -2.531 1.00 0.00 C ATOM 363 CG GLN A 24 -0.088 6.104 -2.941 1.00 0.00 C ATOM 364 CD GLN A 24 -1.288 5.200 -2.562 1.00 0.00 C ATOM 365 OE1 GLN A 24 -1.267 4.466 -1.578 1.00 0.00 O ATOM 366 NE2 GLN A 24 -2.357 5.257 -3.340 1.00 0.00 N ATOM 0 H GLN A 24 1.397 7.594 -1.133 1.00 0.00 H new ATOM 0 HA GLN A 24 0.800 4.851 -0.549 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.073 6.207 -2.977 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.442 4.573 -2.949 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.233 7.082 -2.481 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.097 6.255 -4.020 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.363 5.871 -4.155 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.175 4.687 -3.125 1.00 0.00 H new ATOM 375 N THR A 25 3.893 5.716 -0.245 1.00 0.00 N ATOM 376 CA THR A 25 5.252 5.240 0.124 1.00 0.00 C ATOM 377 C THR A 25 5.236 4.487 1.482 1.00 0.00 C ATOM 378 O THR A 25 6.231 3.864 1.863 1.00 0.00 O ATOM 379 CB THR A 25 6.316 6.404 0.118 1.00 0.00 C ATOM 380 OG1 THR A 25 7.614 5.891 -0.252 1.00 0.00 O ATOM 381 CG2 THR A 25 6.444 7.114 1.470 1.00 0.00 C ATOM 0 H THR A 25 3.767 6.723 -0.145 1.00 0.00 H new ATOM 0 HA THR A 25 5.561 4.532 -0.645 1.00 0.00 H new ATOM 0 HB THR A 25 5.960 7.133 -0.610 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.266 6.622 -0.254 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.192 7.903 1.397 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.483 7.549 1.745 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.748 6.395 2.231 1.00 0.00 H new ATOM 389 N HIS A 26 4.096 4.539 2.199 1.00 0.00 N ATOM 390 CA HIS A 26 3.918 3.825 3.487 1.00 0.00 C ATOM 391 C HIS A 26 3.048 2.578 3.309 1.00 0.00 C ATOM 392 O HIS A 26 2.981 1.734 4.207 1.00 0.00 O ATOM 393 CB HIS A 26 3.319 4.771 4.549 1.00 0.00 C ATOM 394 CG HIS A 26 4.213 5.934 4.834 1.00 0.00 C ATOM 395 ND1 HIS A 26 5.400 5.831 5.518 1.00 0.00 N ATOM 396 CD2 HIS A 26 4.107 7.229 4.464 1.00 0.00 C ATOM 397 CE1 HIS A 26 5.966 7.039 5.538 1.00 0.00 C ATOM 398 NE2 HIS A 26 5.221 7.926 4.915 1.00 0.00 N ATOM 0 H HIS A 26 3.276 5.072 1.908 1.00 0.00 H new ATOM 0 HA HIS A 26 4.898 3.497 3.834 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.351 5.134 4.205 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.142 4.216 5.470 1.00 0.00 H new ATOM 0 HD1 HIS A 26 5.781 4.982 5.936 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.286 7.655 3.906 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.914 7.260 6.006 1.00 0.00 H new ATOM 501 N TYR A 33 13.756 1.623 -4.272 1.00 0.00 N ATOM 502 CA TYR A 33 14.645 2.765 -3.996 1.00 0.00 C ATOM 503 C TYR A 33 14.700 3.749 -5.167 1.00 0.00 C ATOM 504 O TYR A 33 15.254 3.453 -6.226 1.00 0.00 O ATOM 505 CB TYR A 33 16.062 2.255 -3.619 1.00 0.00 C ATOM 506 CG TYR A 33 16.094 1.586 -2.241 1.00 0.00 C ATOM 507 CD1 TYR A 33 15.815 0.230 -2.081 1.00 0.00 C ATOM 508 CD2 TYR A 33 16.366 2.334 -1.091 1.00 0.00 C ATOM 509 CE1 TYR A 33 15.820 -0.353 -0.830 1.00 0.00 C ATOM 510 CE2 TYR A 33 16.373 1.751 0.153 1.00 0.00 C ATOM 511 CZ TYR A 33 16.098 0.412 0.279 1.00 0.00 C ATOM 512 OH TYR A 33 16.106 -0.172 1.524 1.00 0.00 O ATOM 0 HA TYR A 33 14.233 3.315 -3.150 1.00 0.00 H new ATOM 0 HB2 TYR A 33 16.402 1.545 -4.373 1.00 0.00 H new ATOM 0 HB3 TYR A 33 16.761 3.091 -3.630 1.00 0.00 H new ATOM 0 HD1 TYR A 33 15.592 -0.373 -2.948 1.00 0.00 H new ATOM 0 HD2 TYR A 33 16.574 3.390 -1.183 1.00 0.00 H new ATOM 0 HE1 TYR A 33 15.606 -1.406 -0.722 1.00 0.00 H new ATOM 0 HE2 TYR A 33 16.594 2.344 1.028 1.00 0.00 H new ATOM 0 HH TYR A 33 16.321 0.503 2.201 1.00 0.00 H new ATOM 522 N MET A 34 14.131 4.935 -4.929 1.00 0.00 N ATOM 523 CA MET A 34 14.056 6.018 -5.902 1.00 0.00 C ATOM 524 C MET A 34 15.057 7.108 -5.491 1.00 0.00 C ATOM 525 O MET A 34 15.113 7.486 -4.310 1.00 0.00 O ATOM 526 CB MET A 34 12.607 6.561 -5.954 1.00 0.00 C ATOM 527 CG MET A 34 12.364 7.658 -6.997 1.00 0.00 C ATOM 528 SD MET A 34 10.629 8.174 -7.073 1.00 0.00 S ATOM 529 CE MET A 34 10.358 8.820 -5.422 1.00 0.00 C ATOM 0 H MET A 34 13.702 5.169 -4.034 1.00 0.00 H new ATOM 0 HA MET A 34 14.314 5.666 -6.901 1.00 0.00 H new ATOM 0 HB2 MET A 34 11.931 5.731 -6.158 1.00 0.00 H new ATOM 0 HB3 MET A 34 12.346 6.951 -4.970 1.00 0.00 H new ATOM 0 HG2 MET A 34 12.986 8.522 -6.762 1.00 0.00 H new ATOM 0 HG3 MET A 34 12.675 7.298 -7.977 1.00 0.00 H new ATOM 0 HE1 MET A 34 9.439 9.405 -5.407 1.00 0.00 H new ATOM 0 HE2 MET A 34 10.274 7.993 -4.717 1.00 0.00 H new ATOM 0 HE3 MET A 34 11.197 9.455 -5.137 1.00 0.00 H new ATOM 539 N CYS A 35 15.844 7.587 -6.465 1.00 0.00 N ATOM 540 CA CYS A 35 16.910 8.584 -6.249 1.00 0.00 C ATOM 541 C CYS A 35 16.348 9.899 -5.678 1.00 0.00 C ATOM 542 O CYS A 35 15.533 10.539 -6.332 1.00 0.00 O ATOM 543 CB CYS A 35 17.630 8.860 -7.581 1.00 0.00 C ATOM 544 SG CYS A 35 18.870 10.210 -7.534 1.00 0.00 S ATOM 0 H CYS A 35 15.760 7.291 -7.438 1.00 0.00 H new ATOM 0 HA CYS A 35 17.613 8.178 -5.522 1.00 0.00 H new ATOM 0 HB2 CYS A 35 18.125 7.944 -7.904 1.00 0.00 H new ATOM 0 HB3 CYS A 35 16.882 9.101 -8.336 1.00 0.00 H new ATOM 0 HG CYS A 35 19.993 9.786 -8.034 1.00 0.00 H new ATOM 549 N PRO A 36 16.742 10.309 -4.429 1.00 0.00 N ATOM 550 CA PRO A 36 16.309 11.597 -3.824 1.00 0.00 C ATOM 551 C PRO A 36 16.812 12.818 -4.613 1.00 0.00 C ATOM 552 O PRO A 36 16.194 13.882 -4.573 1.00 0.00 O ATOM 553 CB PRO A 36 16.918 11.567 -2.390 1.00 0.00 C ATOM 554 CG PRO A 36 17.217 10.120 -2.141 1.00 0.00 C ATOM 555 CD PRO A 36 17.608 9.553 -3.487 1.00 0.00 C ATOM 0 HA PRO A 36 15.223 11.695 -3.825 1.00 0.00 H new ATOM 0 HB2 PRO A 36 17.820 12.175 -2.329 1.00 0.00 H new ATOM 0 HB3 PRO A 36 16.218 11.960 -1.653 1.00 0.00 H new ATOM 0 HG2 PRO A 36 18.023 10.005 -1.417 1.00 0.00 H new ATOM 0 HG3 PRO A 36 16.347 9.603 -1.735 1.00 0.00 H new ATOM 0 HD2 PRO A 36 18.666 9.707 -3.698 1.00 0.00 H new ATOM 0 HD3 PRO A 36 17.425 8.480 -3.542 1.00 0.00 H new ATOM 563 N ILE A 37 17.937 12.635 -5.337 1.00 0.00 N ATOM 564 CA ILE A 37 18.613 13.722 -6.035 1.00 0.00 C ATOM 565 C ILE A 37 17.913 14.086 -7.372 1.00 0.00 C ATOM 566 O ILE A 37 17.550 15.252 -7.574 1.00 0.00 O ATOM 567 CB ILE A 37 20.115 13.313 -6.300 1.00 0.00 C ATOM 568 CG1 ILE A 37 20.813 12.825 -4.979 1.00 0.00 C ATOM 569 CG2 ILE A 37 20.895 14.479 -6.937 1.00 0.00 C ATOM 570 CD1 ILE A 37 22.223 12.268 -5.169 1.00 0.00 C ATOM 0 H ILE A 37 18.392 11.729 -5.447 1.00 0.00 H new ATOM 0 HA ILE A 37 18.571 14.608 -5.402 1.00 0.00 H new ATOM 0 HB ILE A 37 20.116 12.480 -7.003 1.00 0.00 H new ATOM 0 HG12 ILE A 37 20.858 13.659 -4.279 1.00 0.00 H new ATOM 0 HG13 ILE A 37 20.192 12.056 -4.519 1.00 0.00 H new ATOM 0 HG21 ILE A 37 21.927 14.175 -7.111 1.00 0.00 H new ATOM 0 HG22 ILE A 37 20.432 14.751 -7.886 1.00 0.00 H new ATOM 0 HG23 ILE A 37 20.878 15.338 -6.266 1.00 0.00 H new ATOM 0 HD11 ILE A 37 22.624 11.957 -4.205 1.00 0.00 H new ATOM 0 HD12 ILE A 37 22.188 11.411 -5.841 1.00 0.00 H new ATOM 0 HD13 ILE A 37 22.864 13.039 -5.597 1.00 0.00 H new ATOM 582 N CYS A 38 17.691 13.095 -8.279 1.00 0.00 N ATOM 583 CA CYS A 38 17.003 13.358 -9.561 1.00 0.00 C ATOM 584 C CYS A 38 15.801 12.407 -9.812 1.00 0.00 C ATOM 585 O CYS A 38 14.785 12.866 -10.344 1.00 0.00 O ATOM 586 CB CYS A 38 18.019 13.372 -10.724 1.00 0.00 C ATOM 587 SG CYS A 38 18.817 11.794 -11.160 1.00 0.00 S ATOM 0 H CYS A 38 17.975 12.125 -8.144 1.00 0.00 H new ATOM 0 HA CYS A 38 16.559 14.352 -9.500 1.00 0.00 H new ATOM 0 HB2 CYS A 38 17.510 13.748 -11.611 1.00 0.00 H new ATOM 0 HB3 CYS A 38 18.802 14.089 -10.478 1.00 0.00 H new ATOM 0 HG CYS A 38 18.087 10.806 -10.735 1.00 0.00 H new ATOM 592 N GLY A 39 15.890 11.090 -9.473 1.00 0.00 N ATOM 593 CA GLY A 39 14.681 10.264 -9.232 1.00 0.00 C ATOM 594 C GLY A 39 14.490 9.051 -10.141 1.00 0.00 C ATOM 595 O GLY A 39 13.428 8.860 -10.726 1.00 0.00 O ATOM 0 H GLY A 39 16.771 10.589 -9.363 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.707 9.916 -8.200 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.805 10.905 -9.331 1.00 0.00 H new ATOM 599 N GLU A 40 15.549 8.253 -10.280 1.00 0.00 N ATOM 600 CA GLU A 40 15.515 6.919 -10.893 1.00 0.00 C ATOM 601 C GLU A 40 14.982 5.888 -9.888 1.00 0.00 C ATOM 602 O GLU A 40 15.516 5.770 -8.781 1.00 0.00 O ATOM 603 CB GLU A 40 16.949 6.506 -11.340 1.00 0.00 C ATOM 604 CG GLU A 40 17.591 7.358 -12.456 1.00 0.00 C ATOM 605 CD GLU A 40 17.699 8.853 -12.135 1.00 0.00 C ATOM 606 OE1 GLU A 40 18.117 9.188 -11.004 1.00 0.00 O ATOM 607 OE2 GLU A 40 17.341 9.694 -12.983 1.00 0.00 O1- ATOM 0 H GLU A 40 16.480 8.521 -9.962 1.00 0.00 H new ATOM 0 HA GLU A 40 14.856 6.950 -11.761 1.00 0.00 H new ATOM 0 HB2 GLU A 40 17.602 6.538 -10.467 1.00 0.00 H new ATOM 0 HB3 GLU A 40 16.917 5.470 -11.677 1.00 0.00 H new ATOM 0 HG2 GLU A 40 18.589 6.971 -12.662 1.00 0.00 H new ATOM 0 HG3 GLU A 40 17.008 7.237 -13.369 1.00 0.00 H new ATOM 614 N ARG A 41 13.938 5.154 -10.285 1.00 0.00 N ATOM 615 CA ARG A 41 13.391 4.041 -9.497 1.00 0.00 C ATOM 616 C ARG A 41 14.235 2.788 -9.812 1.00 0.00 C ATOM 617 O ARG A 41 14.355 2.392 -10.977 1.00 0.00 O ATOM 618 CB ARG A 41 11.885 3.848 -9.856 1.00 0.00 C ATOM 619 CG ARG A 41 11.021 2.950 -8.913 1.00 0.00 C ATOM 620 CD ARG A 41 11.367 1.446 -8.963 1.00 0.00 C ATOM 621 NE ARG A 41 10.307 0.596 -8.404 1.00 0.00 N ATOM 622 CZ ARG A 41 10.455 -0.686 -8.043 1.00 0.00 C ATOM 623 NH1 ARG A 41 11.655 -1.254 -8.021 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 9.392 -1.372 -7.657 1.00 0.00 N ATOM 0 H ARG A 41 13.446 5.314 -11.164 1.00 0.00 H new ATOM 0 HA ARG A 41 13.442 4.238 -8.426 1.00 0.00 H new ATOM 0 HB2 ARG A 41 11.421 4.834 -9.897 1.00 0.00 H new ATOM 0 HB3 ARG A 41 11.831 3.428 -10.860 1.00 0.00 H new ATOM 0 HG2 ARG A 41 11.139 3.303 -7.888 1.00 0.00 H new ATOM 0 HG3 ARG A 41 9.970 3.077 -9.175 1.00 0.00 H new ATOM 0 HD2 ARG A 41 11.551 1.155 -9.997 1.00 0.00 H new ATOM 0 HD3 ARG A 41 12.292 1.273 -8.413 1.00 0.00 H new ATOM 0 HE ARG A 41 9.385 1.015 -8.281 1.00 0.00 H new ATOM 0 HH11 ARG A 41 12.480 -0.713 -8.281 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.752 -2.231 -7.744 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.476 -0.924 -7.637 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.489 -2.349 -7.379 1.00 0.00 H new ATOM 638 N PHE A 42 14.806 2.185 -8.762 1.00 0.00 N ATOM 639 CA PHE A 42 15.675 0.997 -8.856 1.00 0.00 C ATOM 640 C PHE A 42 15.038 -0.194 -8.120 1.00 0.00 C ATOM 641 O PHE A 42 14.228 0.015 -7.202 1.00 0.00 O ATOM 642 CB PHE A 42 17.084 1.320 -8.285 1.00 0.00 C ATOM 643 CG PHE A 42 17.932 2.176 -9.226 1.00 0.00 C ATOM 644 CD1 PHE A 42 18.430 1.637 -10.416 1.00 0.00 C ATOM 645 CD2 PHE A 42 18.224 3.498 -8.937 1.00 0.00 C ATOM 646 CE1 PHE A 42 19.201 2.395 -11.273 1.00 0.00 C ATOM 647 CE2 PHE A 42 18.999 4.252 -9.789 1.00 0.00 C ATOM 648 CZ PHE A 42 19.484 3.704 -10.959 1.00 0.00 C ATOM 0 H PHE A 42 14.677 2.512 -7.804 1.00 0.00 H new ATOM 0 HA PHE A 42 15.787 0.721 -9.905 1.00 0.00 H new ATOM 0 HB2 PHE A 42 16.973 1.839 -7.333 1.00 0.00 H new ATOM 0 HB3 PHE A 42 17.609 0.387 -8.080 1.00 0.00 H new ATOM 0 HD1 PHE A 42 18.208 0.611 -10.668 1.00 0.00 H new ATOM 0 HD2 PHE A 42 17.839 3.943 -8.032 1.00 0.00 H new ATOM 0 HE1 PHE A 42 19.581 1.962 -12.187 1.00 0.00 H new ATOM 0 HE2 PHE A 42 19.229 5.278 -9.541 1.00 0.00 H new ATOM 0 HZ PHE A 42 20.085 4.302 -11.628 1.00 0.00 H new ATOM 658 N PRO A 43 15.401 -1.473 -8.514 1.00 0.00 N ATOM 659 CA PRO A 43 14.826 -2.691 -7.908 1.00 0.00 C ATOM 660 C PRO A 43 15.316 -2.925 -6.467 1.00 0.00 C ATOM 661 O PRO A 43 14.630 -3.585 -5.683 1.00 0.00 O ATOM 662 CB PRO A 43 15.306 -3.823 -8.866 1.00 0.00 C ATOM 663 CG PRO A 43 16.597 -3.318 -9.420 1.00 0.00 C ATOM 664 CD PRO A 43 16.394 -1.829 -9.586 1.00 0.00 C ATOM 0 HA PRO A 43 13.742 -2.634 -7.813 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.443 -4.763 -8.332 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.580 -4.009 -9.657 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.426 -3.531 -8.745 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.831 -3.793 -10.373 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.329 -1.283 -9.461 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.014 -1.587 -10.578 1.00 0.00 H new ATOM 672 N SER A 44 16.486 -2.348 -6.114 1.00 0.00 N ATOM 673 CA SER A 44 17.165 -2.641 -4.841 1.00 0.00 C ATOM 674 C SER A 44 18.135 -1.521 -4.442 1.00 0.00 C ATOM 675 O SER A 44 18.456 -0.626 -5.240 1.00 0.00 O ATOM 676 CB SER A 44 17.942 -3.974 -4.961 1.00 0.00 C ATOM 677 OG SER A 44 18.838 -3.949 -6.066 1.00 0.00 O ATOM 0 H SER A 44 16.979 -1.674 -6.700 1.00 0.00 H new ATOM 0 HA SER A 44 16.401 -2.718 -4.067 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.499 -4.158 -4.042 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.239 -4.799 -5.078 1.00 0.00 H new ATOM 0 HG SER A 44 19.317 -4.802 -6.118 1.00 0.00 H new ATOM 683 N LEU A 45 18.608 -1.611 -3.188 1.00 0.00 N ATOM 684 CA LEU A 45 19.688 -0.763 -2.661 1.00 0.00 C ATOM 685 C LEU A 45 21.025 -1.451 -2.993 1.00 0.00 C ATOM 686 O LEU A 45 21.690 -2.035 -2.130 1.00 0.00 O ATOM 687 CB LEU A 45 19.500 -0.492 -1.135 1.00 0.00 C ATOM 688 CG LEU A 45 20.260 0.745 -0.524 1.00 0.00 C ATOM 689 CD1 LEU A 45 21.754 0.458 -0.249 1.00 0.00 C ATOM 690 CD2 LEU A 45 20.088 2.002 -1.413 1.00 0.00 C ATOM 0 H LEU A 45 18.248 -2.280 -2.507 1.00 0.00 H new ATOM 0 HA LEU A 45 19.672 0.222 -3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 45 18.435 -0.362 -0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 45 19.815 -1.383 -0.592 1.00 0.00 H new ATOM 0 HG LEU A 45 19.800 0.942 0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 45 22.224 1.347 0.171 1.00 0.00 H new ATOM 0 HD12 LEU A 45 21.842 -0.367 0.458 1.00 0.00 H new ATOM 0 HD13 LEU A 45 22.251 0.191 -1.182 1.00 0.00 H new ATOM 0 HD21 LEU A 45 20.623 2.840 -0.966 1.00 0.00 H new ATOM 0 HD22 LEU A 45 20.490 1.803 -2.406 1.00 0.00 H new ATOM 0 HD23 LEU A 45 19.029 2.249 -1.493 1.00 0.00 H new ATOM 702 N LEU A 46 21.344 -1.423 -4.287 1.00 0.00 N ATOM 703 CA LEU A 46 22.585 -1.964 -4.864 1.00 0.00 C ATOM 704 C LEU A 46 22.870 -1.150 -6.125 1.00 0.00 C ATOM 705 O LEU A 46 23.935 -0.552 -6.271 1.00 0.00 O ATOM 706 CB LEU A 46 22.456 -3.485 -5.227 1.00 0.00 C ATOM 707 CG LEU A 46 22.453 -4.507 -4.042 1.00 0.00 C ATOM 708 CD1 LEU A 46 22.207 -5.950 -4.535 1.00 0.00 C ATOM 709 CD2 LEU A 46 23.764 -4.419 -3.219 1.00 0.00 C ATOM 0 H LEU A 46 20.729 -1.011 -4.989 1.00 0.00 H new ATOM 0 HA LEU A 46 23.393 -1.889 -4.137 1.00 0.00 H new ATOM 0 HB2 LEU A 46 21.533 -3.620 -5.792 1.00 0.00 H new ATOM 0 HB3 LEU A 46 23.279 -3.744 -5.894 1.00 0.00 H new ATOM 0 HG LEU A 46 21.625 -4.237 -3.386 1.00 0.00 H new ATOM 0 HD11 LEU A 46 22.212 -6.631 -3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 46 21.241 -6.003 -5.037 1.00 0.00 H new ATOM 0 HD13 LEU A 46 22.994 -6.235 -5.233 1.00 0.00 H new ATOM 0 HD21 LEU A 46 23.731 -5.141 -2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 46 24.614 -4.639 -3.864 1.00 0.00 H new ATOM 0 HD23 LEU A 46 23.870 -3.414 -2.810 1.00 0.00 H new ATOM 721 N THR A 47 21.859 -1.109 -7.003 1.00 0.00 N ATOM 722 CA THR A 47 21.878 -0.326 -8.238 1.00 0.00 C ATOM 723 C THR A 47 21.739 1.186 -7.951 1.00 0.00 C ATOM 724 O THR A 47 22.372 2.007 -8.622 1.00 0.00 O ATOM 725 CB THR A 47 20.748 -0.828 -9.188 1.00 0.00 C ATOM 726 OG1 THR A 47 19.517 -0.937 -8.450 1.00 0.00 O ATOM 727 CG2 THR A 47 21.093 -2.193 -9.814 1.00 0.00 C ATOM 0 H THR A 47 20.992 -1.629 -6.869 1.00 0.00 H new ATOM 0 HA THR A 47 22.841 -0.467 -8.728 1.00 0.00 H new ATOM 0 HB THR A 47 20.642 -0.105 -9.997 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.200 -1.864 -8.478 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.281 -2.508 -10.469 1.00 0.00 H new ATOM 0 HG22 THR A 47 22.013 -2.106 -10.392 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.229 -2.932 -9.024 1.00 0.00 H new ATOM 735 N LEU A 48 20.905 1.539 -6.945 1.00 0.00 N ATOM 736 CA LEU A 48 20.786 2.933 -6.447 1.00 0.00 C ATOM 737 C LEU A 48 22.159 3.426 -5.927 1.00 0.00 C ATOM 738 O LEU A 48 22.540 4.575 -6.161 1.00 0.00 O ATOM 739 CB LEU A 48 19.655 3.025 -5.359 1.00 0.00 C ATOM 740 CG LEU A 48 19.185 4.460 -4.863 1.00 0.00 C ATOM 741 CD1 LEU A 48 20.154 5.092 -3.831 1.00 0.00 C ATOM 742 CD2 LEU A 48 18.934 5.426 -6.047 1.00 0.00 C ATOM 0 H LEU A 48 20.301 0.875 -6.459 1.00 0.00 H new ATOM 0 HA LEU A 48 20.495 3.595 -7.263 1.00 0.00 H new ATOM 0 HB2 LEU A 48 18.779 2.507 -5.749 1.00 0.00 H new ATOM 0 HB3 LEU A 48 19.992 2.468 -4.485 1.00 0.00 H new ATOM 0 HG LEU A 48 18.237 4.299 -4.349 1.00 0.00 H new ATOM 0 HD11 LEU A 48 19.779 6.070 -3.531 1.00 0.00 H new ATOM 0 HD12 LEU A 48 20.225 4.446 -2.956 1.00 0.00 H new ATOM 0 HD13 LEU A 48 21.141 5.204 -4.280 1.00 0.00 H new ATOM 0 HD21 LEU A 48 18.614 6.395 -5.664 1.00 0.00 H new ATOM 0 HD22 LEU A 48 19.854 5.547 -6.619 1.00 0.00 H new ATOM 0 HD23 LEU A 48 18.157 5.017 -6.692 1.00 0.00 H new ATOM 754 N THR A 49 22.893 2.522 -5.249 1.00 0.00 N ATOM 755 CA THR A 49 24.249 2.793 -4.734 1.00 0.00 C ATOM 756 C THR A 49 25.242 3.105 -5.879 1.00 0.00 C ATOM 757 O THR A 49 26.056 4.025 -5.779 1.00 0.00 O ATOM 758 CB THR A 49 24.769 1.593 -3.888 1.00 0.00 C ATOM 759 OG1 THR A 49 23.791 1.250 -2.895 1.00 0.00 O ATOM 760 CG2 THR A 49 26.115 1.900 -3.206 1.00 0.00 C ATOM 0 H THR A 49 22.561 1.580 -5.043 1.00 0.00 H new ATOM 0 HA THR A 49 24.183 3.674 -4.095 1.00 0.00 H new ATOM 0 HB THR A 49 24.931 0.755 -4.566 1.00 0.00 H new ATOM 0 HG1 THR A 49 24.116 0.494 -2.363 1.00 0.00 H new ATOM 0 HG21 THR A 49 26.436 1.033 -2.628 1.00 0.00 H new ATOM 0 HG22 THR A 49 26.864 2.128 -3.965 1.00 0.00 H new ATOM 0 HG23 THR A 49 25.999 2.756 -2.542 1.00 0.00 H new ATOM 768 N GLU A 50 25.136 2.335 -6.970 1.00 0.00 N ATOM 769 CA GLU A 50 25.973 2.516 -8.180 1.00 0.00 C ATOM 770 C GLU A 50 25.706 3.887 -8.845 1.00 0.00 C ATOM 771 O GLU A 50 26.624 4.534 -9.352 1.00 0.00 O ATOM 772 CB GLU A 50 25.722 1.373 -9.197 1.00 0.00 C ATOM 773 CG GLU A 50 26.050 -0.030 -8.662 1.00 0.00 C ATOM 774 CD GLU A 50 25.787 -1.135 -9.692 1.00 0.00 C ATOM 775 OE1 GLU A 50 24.628 -1.583 -9.813 1.00 0.00 O1- ATOM 776 OE2 GLU A 50 26.726 -1.540 -10.404 1.00 0.00 O ATOM 0 H GLU A 50 24.469 1.567 -7.046 1.00 0.00 H new ATOM 0 HA GLU A 50 27.017 2.485 -7.867 1.00 0.00 H new ATOM 0 HB2 GLU A 50 24.676 1.397 -9.503 1.00 0.00 H new ATOM 0 HB3 GLU A 50 26.320 1.558 -10.089 1.00 0.00 H new ATOM 0 HG2 GLU A 50 27.097 -0.063 -8.360 1.00 0.00 H new ATOM 0 HG3 GLU A 50 25.454 -0.222 -7.770 1.00 0.00 H new ATOM 783 N HIS A 51 24.432 4.303 -8.828 1.00 0.00 N ATOM 784 CA HIS A 51 23.972 5.562 -9.446 1.00 0.00 C ATOM 785 C HIS A 51 24.438 6.815 -8.663 1.00 0.00 C ATOM 786 O HIS A 51 24.992 7.757 -9.250 1.00 0.00 O ATOM 787 CB HIS A 51 22.425 5.517 -9.564 1.00 0.00 C ATOM 788 CG HIS A 51 21.790 6.793 -10.056 1.00 0.00 C ATOM 789 ND1 HIS A 51 21.981 7.322 -11.312 1.00 0.00 N ATOM 790 CD2 HIS A 51 20.983 7.662 -9.406 1.00 0.00 C ATOM 791 CE1 HIS A 51 21.306 8.477 -11.376 1.00 0.00 C ATOM 792 NE2 HIS A 51 20.686 8.732 -10.233 1.00 0.00 N ATOM 0 H HIS A 51 23.683 3.773 -8.382 1.00 0.00 H new ATOM 0 HA HIS A 51 24.420 5.647 -10.436 1.00 0.00 H new ATOM 0 HB2 HIS A 51 22.150 4.707 -10.240 1.00 0.00 H new ATOM 0 HB3 HIS A 51 22.007 5.273 -8.587 1.00 0.00 H new ATOM 0 HD2 HIS A 51 20.624 7.540 -8.395 1.00 0.00 H new ATOM 0 HE1 HIS A 51 21.272 9.117 -12.245 1.00 0.00 H new ATOM 0 HE2 HIS A 51 20.111 9.545 -10.010 1.00 0.00 H new ATOM 800 N LYS A 52 24.198 6.814 -7.340 1.00 0.00 N ATOM 801 CA LYS A 52 24.459 7.975 -6.459 1.00 0.00 C ATOM 802 C LYS A 52 25.959 8.349 -6.420 1.00 0.00 C ATOM 803 O LYS A 52 26.295 9.531 -6.340 1.00 0.00 O ATOM 804 CB LYS A 52 23.924 7.702 -5.022 1.00 0.00 C ATOM 805 CG LYS A 52 24.596 6.514 -4.309 1.00 0.00 C ATOM 806 CD LYS A 52 23.957 6.144 -2.956 1.00 0.00 C ATOM 807 CE LYS A 52 24.134 7.214 -1.870 1.00 0.00 C ATOM 808 NZ LYS A 52 23.664 6.721 -0.551 1.00 0.00 N1+ ATOM 0 H LYS A 52 23.816 6.007 -6.846 1.00 0.00 H new ATOM 0 HA LYS A 52 23.924 8.827 -6.878 1.00 0.00 H new ATOM 0 HB2 LYS A 52 24.064 8.599 -4.419 1.00 0.00 H new ATOM 0 HB3 LYS A 52 22.851 7.518 -5.076 1.00 0.00 H new ATOM 0 HG2 LYS A 52 24.560 5.644 -4.965 1.00 0.00 H new ATOM 0 HG3 LYS A 52 25.648 6.749 -4.149 1.00 0.00 H new ATOM 0 HD2 LYS A 52 22.892 5.965 -3.105 1.00 0.00 H new ATOM 0 HD3 LYS A 52 24.391 5.208 -2.604 1.00 0.00 H new ATOM 0 HE2 LYS A 52 25.184 7.497 -1.802 1.00 0.00 H new ATOM 0 HE3 LYS A 52 23.579 8.111 -2.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.795 7.464 0.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 22.656 6.474 -0.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 24.211 5.879 -0.280 1.00 0.00 H new ATOM 822 N VAL A 53 26.848 7.335 -6.491 1.00 0.00 N ATOM 823 CA VAL A 53 28.301 7.548 -6.432 1.00 0.00 C ATOM 824 C VAL A 53 28.848 8.128 -7.755 1.00 0.00 C ATOM 825 O VAL A 53 29.842 8.856 -7.750 1.00 0.00 O ATOM 826 CB VAL A 53 29.067 6.222 -6.053 1.00 0.00 C ATOM 827 CG1 VAL A 53 28.610 5.683 -4.673 1.00 0.00 C ATOM 828 CG2 VAL A 53 28.925 5.130 -7.146 1.00 0.00 C ATOM 0 H VAL A 53 26.577 6.357 -6.590 1.00 0.00 H new ATOM 0 HA VAL A 53 28.480 8.280 -5.644 1.00 0.00 H new ATOM 0 HB VAL A 53 30.124 6.478 -5.987 1.00 0.00 H new ATOM 0 HG11 VAL A 53 29.156 4.769 -4.440 1.00 0.00 H new ATOM 0 HG12 VAL A 53 28.811 6.431 -3.906 1.00 0.00 H new ATOM 0 HG13 VAL A 53 27.541 5.470 -4.701 1.00 0.00 H new ATOM 0 HG21 VAL A 53 29.469 4.236 -6.840 1.00 0.00 H new ATOM 0 HG22 VAL A 53 27.871 4.885 -7.281 1.00 0.00 H new ATOM 0 HG23 VAL A 53 29.335 5.500 -8.086 1.00 0.00 H new ATOM 838 N THR A 54 28.194 7.802 -8.881 1.00 0.00 N ATOM 839 CA THR A 54 28.594 8.295 -10.215 1.00 0.00 C ATOM 840 C THR A 54 27.769 9.520 -10.650 1.00 0.00 C ATOM 841 O THR A 54 27.802 9.909 -11.826 1.00 0.00 O ATOM 842 CB THR A 54 28.478 7.152 -11.274 1.00 0.00 C ATOM 843 OG1 THR A 54 27.155 6.588 -11.256 1.00 0.00 O ATOM 844 CG2 THR A 54 29.511 6.041 -11.021 1.00 0.00 C ATOM 0 H THR A 54 27.376 7.192 -8.896 1.00 0.00 H new ATOM 0 HA THR A 54 29.634 8.613 -10.147 1.00 0.00 H new ATOM 0 HB THR A 54 28.677 7.590 -12.252 1.00 0.00 H new ATOM 0 HG1 THR A 54 27.103 5.897 -10.563 1.00 0.00 H new ATOM 0 HG21 THR A 54 29.401 5.263 -11.776 1.00 0.00 H new ATOM 0 HG22 THR A 54 30.516 6.460 -11.075 1.00 0.00 H new ATOM 0 HG23 THR A 54 29.349 5.612 -10.032 1.00 0.00 H new ATOM 852 N HIS A 55 27.026 10.116 -9.695 1.00 0.00 N ATOM 853 CA HIS A 55 26.245 11.348 -9.920 1.00 0.00 C ATOM 854 C HIS A 55 27.178 12.521 -10.329 1.00 0.00 C ATOM 855 O HIS A 55 27.164 12.931 -11.511 1.00 0.00 O ATOM 856 CB HIS A 55 25.407 11.707 -8.642 1.00 0.00 C ATOM 857 CG HIS A 55 23.950 11.919 -8.915 1.00 0.00 C ATOM 858 ND1 HIS A 55 23.455 12.934 -9.690 1.00 0.00 N ATOM 859 CD2 HIS A 55 22.883 11.183 -8.542 1.00 0.00 C ATOM 860 CE1 HIS A 55 22.132 12.789 -9.760 1.00 0.00 C ATOM 861 NE2 HIS A 55 21.728 11.734 -9.074 1.00 0.00 N ATOM 862 OXT HIS A 55 27.954 12.991 -9.474 1.00 0.00 O ATOM 0 H HIS A 55 26.951 9.755 -8.744 1.00 0.00 H new ATOM 0 HA HIS A 55 25.549 11.174 -10.741 1.00 0.00 H new ATOM 0 HB2 HIS A 55 25.517 10.907 -7.910 1.00 0.00 H new ATOM 0 HB3 HIS A 55 25.818 12.610 -8.191 1.00 0.00 H new ATOM 0 HD2 HIS A 55 22.923 10.299 -7.923 1.00 0.00 H new ATOM 0 HE1 HIS A 55 21.475 13.449 -10.307 1.00 0.00 H new ATOM 0 HE2 HIS A 55 20.772 11.398 -8.961 1.00 0.00 H new