USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 356 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 Single : A 1 ARG N :NH3+ 168:sc= 0 (180deg=-0.0754) USER MOD Single : A 2 GLN : amide:sc=-0.00817 X(o=-0.0082,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.637 X(o=-0.64,f=-0.65) USER MOD Single : A 9 ASN : amide:sc= -0.255 X(o=-0.26,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -165:sc= 0.0963 (180deg=0.0298) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0914 K(o=-0.091,f=-1.4!) USER MOD Single : A 27 GLN : amide:sc= -0.921 X(o=-0.92,f=-0.86) USER MOD Single : A 29 MET CE :methyl -116:sc= 0 (180deg=-0.0411) USER MOD Single : A 30 HIS : no HD1:sc= -16.1! C(o=-16!,f=-21!) USER MOD Single : A 33 GLN : amide:sc= -4.31 K(o=-4.3,f=-2.4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.063 -1.487 19.486 1.00 0.00 N ATOM 2 CA ARG A 1 15.348 -1.571 18.814 1.00 0.00 C ATOM 3 C ARG A 1 15.156 -1.964 17.348 1.00 0.00 C ATOM 4 O ARG A 1 15.634 -3.011 16.914 1.00 0.00 O ATOM 5 CB ARG A 1 16.259 -2.596 19.494 1.00 0.00 C ATOM 6 CG ARG A 1 15.660 -4.002 19.411 1.00 0.00 C ATOM 7 CD ARG A 1 16.686 -5.004 18.879 1.00 0.00 C ATOM 8 NE ARG A 1 16.540 -6.299 19.583 1.00 0.00 N ATOM 9 CZ ARG A 1 15.593 -7.215 19.294 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.695 -6.986 18.311 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.555 -8.338 19.987 1.00 0.00 N ATOM 0 H1 ARG A 1 14.212 -1.422 20.513 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.553 -0.643 19.156 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.503 -2.336 19.271 1.00 0.00 H new ATOM 0 HA ARG A 1 15.817 -0.589 18.872 1.00 0.00 H new ATOM 0 HB2 ARG A 1 17.241 -2.586 19.020 1.00 0.00 H new ATOM 0 HB3 ARG A 1 16.406 -2.321 20.538 1.00 0.00 H new ATOM 0 HG2 ARG A 1 15.319 -4.315 20.398 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.786 -3.991 18.760 1.00 0.00 H new ATOM 0 HD2 ARG A 1 16.547 -5.145 17.807 1.00 0.00 H new ATOM 0 HD3 ARG A 1 17.694 -4.615 19.021 1.00 0.00 H new ATOM 0 HE ARG A 1 17.197 -6.512 20.334 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.730 -6.115 17.781 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.982 -7.684 18.099 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.236 -8.503 20.729 1.00 0.00 H new ATOM 0 HH22 ARG A 1 14.845 -9.041 19.781 1.00 0.00 H new ATOM 24 N GLN A 2 14.454 -1.104 16.626 1.00 0.00 N ATOM 25 CA GLN A 2 14.193 -1.346 15.217 1.00 0.00 C ATOM 26 C GLN A 2 14.817 -0.243 14.362 1.00 0.00 C ATOM 27 O GLN A 2 14.133 0.386 13.556 1.00 0.00 O ATOM 28 CB GLN A 2 12.690 -1.462 14.951 1.00 0.00 C ATOM 29 CG GLN A 2 11.961 -2.045 16.163 1.00 0.00 C ATOM 30 CD GLN A 2 10.649 -2.713 15.745 1.00 0.00 C ATOM 31 OE1 GLN A 2 10.628 -3.762 15.123 1.00 0.00 O ATOM 32 NE2 GLN A 2 9.560 -2.050 16.122 1.00 0.00 N ATOM 0 H GLN A 2 14.057 -0.238 16.990 1.00 0.00 H new ATOM 0 HA GLN A 2 14.653 -2.295 14.941 1.00 0.00 H new ATOM 0 HB2 GLN A 2 12.282 -0.479 14.715 1.00 0.00 H new ATOM 0 HB3 GLN A 2 12.519 -2.095 14.080 1.00 0.00 H new ATOM 0 HG2 GLN A 2 12.601 -2.773 16.661 1.00 0.00 H new ATOM 0 HG3 GLN A 2 11.757 -1.254 16.884 1.00 0.00 H new ATOM 0 HE21 GLN A 2 9.649 -1.176 16.641 1.00 0.00 H new ATOM 0 HE22 GLN A 2 8.636 -2.415 15.892 1.00 0.00 H new ATOM 41 N ILE A 3 16.111 -0.041 14.568 1.00 0.00 N ATOM 42 CA ILE A 3 16.836 0.977 13.825 1.00 0.00 C ATOM 43 C ILE A 3 17.516 0.332 12.616 1.00 0.00 C ATOM 44 O ILE A 3 18.233 1.001 11.873 1.00 0.00 O ATOM 45 CB ILE A 3 17.801 1.726 14.747 1.00 0.00 C ATOM 46 CG1 ILE A 3 17.472 1.461 16.218 1.00 0.00 C ATOM 47 CG2 ILE A 3 17.819 3.221 14.423 1.00 0.00 C ATOM 48 CD1 ILE A 3 18.197 0.213 16.726 1.00 0.00 C ATOM 0 H ILE A 3 16.675 -0.564 15.238 1.00 0.00 H new ATOM 0 HA ILE A 3 16.149 1.731 13.440 1.00 0.00 H new ATOM 0 HB ILE A 3 18.807 1.346 14.570 1.00 0.00 H new ATOM 0 HG12 ILE A 3 17.760 2.323 16.820 1.00 0.00 H new ATOM 0 HG13 ILE A 3 16.396 1.334 16.337 1.00 0.00 H new ATOM 0 HG21 ILE A 3 18.512 3.730 15.092 1.00 0.00 H new ATOM 0 HG22 ILE A 3 18.138 3.366 13.391 1.00 0.00 H new ATOM 0 HG23 ILE A 3 16.819 3.634 14.554 1.00 0.00 H new ATOM 0 HD11 ILE A 3 17.946 0.047 17.774 1.00 0.00 H new ATOM 0 HD12 ILE A 3 17.889 -0.651 16.138 1.00 0.00 H new ATOM 0 HD13 ILE A 3 19.274 0.353 16.629 1.00 0.00 H new ATOM 60 N LYS A 4 17.266 -0.959 12.455 1.00 0.00 N ATOM 61 CA LYS A 4 17.845 -1.701 11.348 1.00 0.00 C ATOM 62 C LYS A 4 16.853 -1.727 10.184 1.00 0.00 C ATOM 63 O LYS A 4 17.076 -2.417 9.189 1.00 0.00 O ATOM 64 CB LYS A 4 18.290 -3.091 11.809 1.00 0.00 C ATOM 65 CG LYS A 4 17.112 -3.882 12.382 1.00 0.00 C ATOM 66 CD LYS A 4 16.874 -5.165 11.584 1.00 0.00 C ATOM 67 CE LYS A 4 15.973 -6.132 12.356 1.00 0.00 C ATOM 68 NZ LYS A 4 16.489 -7.515 12.253 1.00 0.00 N ATOM 0 H LYS A 4 16.670 -1.510 13.073 1.00 0.00 H new ATOM 0 HA LYS A 4 18.747 -1.207 10.988 1.00 0.00 H new ATOM 0 HB2 LYS A 4 18.724 -3.635 10.970 1.00 0.00 H new ATOM 0 HB3 LYS A 4 19.070 -2.995 12.564 1.00 0.00 H new ATOM 0 HG2 LYS A 4 17.308 -4.129 13.425 1.00 0.00 H new ATOM 0 HG3 LYS A 4 16.213 -3.266 12.364 1.00 0.00 H new ATOM 0 HD2 LYS A 4 16.415 -4.922 10.626 1.00 0.00 H new ATOM 0 HD3 LYS A 4 17.828 -5.645 11.368 1.00 0.00 H new ATOM 0 HE2 LYS A 4 15.922 -5.834 13.403 1.00 0.00 H new ATOM 0 HE3 LYS A 4 14.958 -6.086 11.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 15.866 -8.158 12.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 16.515 -7.802 11.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 17.449 -7.558 12.651 1.00 0.00 H new ATOM 81 N ILE A 5 15.779 -0.969 10.346 1.00 0.00 N ATOM 82 CA ILE A 5 14.752 -0.897 9.320 1.00 0.00 C ATOM 83 C ILE A 5 15.164 0.129 8.262 1.00 0.00 C ATOM 84 O ILE A 5 14.603 0.157 7.168 1.00 0.00 O ATOM 85 CB ILE A 5 13.386 -0.617 9.949 1.00 0.00 C ATOM 86 CG1 ILE A 5 13.124 -1.551 11.132 1.00 0.00 C ATOM 87 CG2 ILE A 5 12.274 -0.694 8.901 1.00 0.00 C ATOM 88 CD1 ILE A 5 12.547 -2.886 10.659 1.00 0.00 C ATOM 0 H ILE A 5 15.597 -0.399 11.172 1.00 0.00 H new ATOM 0 HA ILE A 5 14.653 -1.856 8.812 1.00 0.00 H new ATOM 0 HB ILE A 5 13.392 0.401 10.339 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.053 -1.724 11.676 1.00 0.00 H new ATOM 0 HG13 ILE A 5 12.431 -1.077 11.827 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.313 -0.491 9.374 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.457 0.045 8.121 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.258 -1.691 8.460 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.370 -3.531 11.520 1.00 0.00 H new ATOM 0 HD12 ILE A 5 11.606 -2.711 10.137 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.253 -3.368 9.983 1.00 0.00 H new ATOM 100 N TRP A 6 16.143 0.945 8.626 1.00 0.00 N ATOM 101 CA TRP A 6 16.637 1.970 7.722 1.00 0.00 C ATOM 102 C TRP A 6 18.166 1.948 7.774 1.00 0.00 C ATOM 103 O TRP A 6 18.826 1.938 6.737 1.00 0.00 O ATOM 104 CB TRP A 6 16.045 3.337 8.067 1.00 0.00 C ATOM 105 CG TRP A 6 14.528 3.330 8.259 1.00 0.00 C ATOM 106 CD1 TRP A 6 13.826 3.776 9.309 1.00 0.00 C ATOM 107 CD2 TRP A 6 13.546 2.828 7.327 1.00 0.00 C ATOM 108 NE1 TRP A 6 12.470 3.602 9.124 1.00 0.00 N ATOM 109 CE2 TRP A 6 12.294 3.006 7.879 1.00 0.00 C ATOM 110 CE3 TRP A 6 13.711 2.244 6.059 1.00 0.00 C ATOM 111 CZ2 TRP A 6 11.111 2.628 7.235 1.00 0.00 C ATOM 112 CZ3 TRP A 6 12.519 1.871 5.427 1.00 0.00 C ATOM 113 CH2 TRP A 6 11.250 2.043 5.970 1.00 0.00 C ATOM 0 H TRP A 6 16.607 0.917 9.534 1.00 0.00 H new ATOM 0 HA TRP A 6 16.321 1.768 6.699 1.00 0.00 H new ATOM 0 HB2 TRP A 6 16.514 3.704 8.980 1.00 0.00 H new ATOM 0 HB3 TRP A 6 16.297 4.041 7.274 1.00 0.00 H new ATOM 0 HD1 TRP A 6 14.267 4.217 10.191 1.00 0.00 H new ATOM 0 HE1 TRP A 6 11.733 3.862 9.779 1.00 0.00 H new ATOM 0 HE3 TRP A 6 14.681 2.095 5.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 10.143 2.779 7.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 12.590 1.418 4.449 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.376 1.727 5.419 1.00 0.00 H new ATOM 124 N PHE A 7 18.685 1.944 8.994 1.00 0.00 N ATOM 125 CA PHE A 7 20.123 1.924 9.196 1.00 0.00 C ATOM 126 C PHE A 7 20.735 0.629 8.656 1.00 0.00 C ATOM 127 O PHE A 7 21.955 0.505 8.567 1.00 0.00 O ATOM 128 CB PHE A 7 20.365 1.999 10.705 1.00 0.00 C ATOM 129 CG PHE A 7 21.717 2.602 11.089 1.00 0.00 C ATOM 130 CD1 PHE A 7 22.851 1.860 10.970 1.00 0.00 C ATOM 131 CD2 PHE A 7 21.786 3.880 11.550 1.00 0.00 C ATOM 132 CE1 PHE A 7 24.106 2.419 11.327 1.00 0.00 C ATOM 133 CE2 PHE A 7 23.041 4.439 11.907 1.00 0.00 C ATOM 134 CZ PHE A 7 24.175 3.697 11.788 1.00 0.00 C ATOM 0 H PHE A 7 18.134 1.954 9.852 1.00 0.00 H new ATOM 0 HA PHE A 7 20.584 2.759 8.669 1.00 0.00 H new ATOM 0 HB2 PHE A 7 19.572 2.592 11.161 1.00 0.00 H new ATOM 0 HB3 PHE A 7 20.294 0.995 11.124 1.00 0.00 H new ATOM 0 HD1 PHE A 7 22.796 0.845 10.604 1.00 0.00 H new ATOM 0 HD2 PHE A 7 20.886 4.469 11.644 1.00 0.00 H new ATOM 0 HE1 PHE A 7 25.006 1.830 11.233 1.00 0.00 H new ATOM 0 HE2 PHE A 7 23.096 5.454 12.273 1.00 0.00 H new ATOM 0 HZ PHE A 7 25.130 4.122 12.059 1.00 0.00 H new ATOM 144 N GLN A 8 19.858 -0.303 8.311 1.00 0.00 N ATOM 145 CA GLN A 8 20.297 -1.584 7.783 1.00 0.00 C ATOM 146 C GLN A 8 19.910 -1.710 6.308 1.00 0.00 C ATOM 147 O GLN A 8 19.763 -2.818 5.795 1.00 0.00 O ATOM 148 CB GLN A 8 19.721 -2.741 8.603 1.00 0.00 C ATOM 149 CG GLN A 8 20.764 -3.842 8.804 1.00 0.00 C ATOM 150 CD GLN A 8 20.113 -5.123 9.330 1.00 0.00 C ATOM 151 OE1 GLN A 8 19.206 -5.679 8.733 1.00 0.00 O ATOM 152 NE2 GLN A 8 20.624 -5.558 10.477 1.00 0.00 N ATOM 0 H GLN A 8 18.846 -0.197 8.387 1.00 0.00 H new ATOM 0 HA GLN A 8 21.383 -1.634 7.859 1.00 0.00 H new ATOM 0 HB2 GLN A 8 19.384 -2.373 9.572 1.00 0.00 H new ATOM 0 HB3 GLN A 8 18.847 -3.151 8.097 1.00 0.00 H new ATOM 0 HG2 GLN A 8 21.268 -4.047 7.860 1.00 0.00 H new ATOM 0 HG3 GLN A 8 21.526 -3.502 9.505 1.00 0.00 H new ATOM 0 HE21 GLN A 8 21.383 -5.044 10.924 1.00 0.00 H new ATOM 0 HE22 GLN A 8 20.257 -6.406 10.910 1.00 0.00 H new ATOM 161 N ASN A 9 19.757 -0.560 5.669 1.00 0.00 N ATOM 162 CA ASN A 9 19.390 -0.528 4.263 1.00 0.00 C ATOM 163 C ASN A 9 20.508 0.144 3.464 1.00 0.00 C ATOM 164 O ASN A 9 20.453 1.344 3.201 1.00 0.00 O ATOM 165 CB ASN A 9 18.106 0.275 4.047 1.00 0.00 C ATOM 166 CG ASN A 9 16.917 -0.653 3.784 1.00 0.00 C ATOM 167 OD1 ASN A 9 16.156 -0.477 2.847 1.00 0.00 O ATOM 168 ND2 ASN A 9 16.801 -1.646 4.661 1.00 0.00 N ATOM 0 H ASN A 9 19.880 0.357 6.099 1.00 0.00 H new ATOM 0 HA ASN A 9 19.233 -1.555 3.932 1.00 0.00 H new ATOM 0 HB2 ASN A 9 17.905 0.890 4.924 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.235 0.955 3.205 1.00 0.00 H new ATOM 0 HD21 ASN A 9 16.039 -2.319 4.572 1.00 0.00 H new ATOM 0 HD22 ASN A 9 17.474 -1.735 5.423 1.00 0.00 H new ATOM 175 N ARG A 10 21.497 -0.660 3.099 1.00 0.00 N ATOM 176 CA ARG A 10 22.626 -0.158 2.335 1.00 0.00 C ATOM 177 C ARG A 10 23.069 -1.194 1.301 1.00 0.00 C ATOM 178 O ARG A 10 23.419 -0.842 0.175 1.00 0.00 O ATOM 179 CB ARG A 10 23.805 0.177 3.251 1.00 0.00 C ATOM 180 CG ARG A 10 23.350 0.307 4.705 1.00 0.00 C ATOM 181 CD ARG A 10 23.101 -1.069 5.327 1.00 0.00 C ATOM 182 NE ARG A 10 24.036 -2.061 4.752 1.00 0.00 N ATOM 183 CZ ARG A 10 25.374 -2.032 4.929 1.00 0.00 C ATOM 184 NH1 ARG A 10 25.947 -1.058 5.669 1.00 0.00 N ATOM 185 NH2 ARG A 10 26.115 -2.969 4.368 1.00 0.00 N ATOM 0 H ARG A 10 21.539 -1.655 3.318 1.00 0.00 H new ATOM 0 HA ARG A 10 22.306 0.752 1.828 1.00 0.00 H new ATOM 0 HB2 ARG A 10 24.564 -0.601 3.172 1.00 0.00 H new ATOM 0 HB3 ARG A 10 24.269 1.109 2.927 1.00 0.00 H new ATOM 0 HG2 ARG A 10 24.108 0.839 5.281 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.438 0.902 4.753 1.00 0.00 H new ATOM 0 HD2 ARG A 10 23.232 -1.018 6.408 1.00 0.00 H new ATOM 0 HD3 ARG A 10 22.072 -1.379 5.145 1.00 0.00 H new ATOM 0 HE ARG A 10 23.645 -2.814 4.186 1.00 0.00 H new ATOM 0 HH11 ARG A 10 25.368 -0.337 6.099 1.00 0.00 H new ATOM 0 HH12 ARG A 10 26.959 -1.044 5.798 1.00 0.00 H new ATOM 0 HH21 ARG A 10 25.675 -3.701 3.810 1.00 0.00 H new ATOM 0 HH22 ARG A 10 27.127 -2.961 4.492 1.00 0.00 H new ATOM 198 N ARG A 11 23.041 -2.451 1.719 1.00 0.00 N ATOM 199 CA ARG A 11 23.435 -3.541 0.842 1.00 0.00 C ATOM 200 C ARG A 11 22.361 -3.784 -0.219 1.00 0.00 C ATOM 201 O ARG A 11 22.521 -4.644 -1.084 1.00 0.00 O ATOM 202 CB ARG A 11 23.661 -4.830 1.634 1.00 0.00 C ATOM 203 CG ARG A 11 24.442 -5.852 0.806 1.00 0.00 C ATOM 204 CD ARG A 11 23.862 -7.258 0.982 1.00 0.00 C ATOM 205 NE ARG A 11 24.946 -8.216 1.296 1.00 0.00 N ATOM 206 CZ ARG A 11 25.524 -8.333 2.510 1.00 0.00 C ATOM 207 NH1 ARG A 11 25.127 -7.551 3.537 1.00 0.00 N ATOM 208 NH2 ARG A 11 26.484 -9.224 2.679 1.00 0.00 N ATOM 0 H ARG A 11 22.752 -2.739 2.654 1.00 0.00 H new ATOM 0 HA ARG A 11 24.369 -3.256 0.358 1.00 0.00 H new ATOM 0 HB2 ARG A 11 24.206 -4.607 2.551 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.701 -5.253 1.929 1.00 0.00 H new ATOM 0 HG2 ARG A 11 24.412 -5.572 -0.247 1.00 0.00 H new ATOM 0 HG3 ARG A 11 25.489 -5.846 1.108 1.00 0.00 H new ATOM 0 HD2 ARG A 11 23.122 -7.258 1.783 1.00 0.00 H new ATOM 0 HD3 ARG A 11 23.347 -7.565 0.072 1.00 0.00 H new ATOM 0 HE ARG A 11 25.277 -8.826 0.548 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.385 -6.865 3.399 1.00 0.00 H new ATOM 0 HH12 ARG A 11 25.569 -7.646 4.451 1.00 0.00 H new ATOM 0 HH21 ARG A 11 26.778 -9.811 1.898 1.00 0.00 H new ATOM 0 HH22 ARG A 11 26.931 -9.325 3.590 1.00 0.00 H new ATOM 221 N MET A 12 21.289 -3.011 -0.118 1.00 0.00 N ATOM 222 CA MET A 12 20.189 -3.132 -1.060 1.00 0.00 C ATOM 223 C MET A 12 20.526 -2.451 -2.388 1.00 0.00 C ATOM 224 O MET A 12 19.689 -2.390 -3.288 1.00 0.00 O ATOM 225 CB MET A 12 18.934 -2.493 -0.463 1.00 0.00 C ATOM 226 CG MET A 12 17.755 -3.468 -0.492 1.00 0.00 C ATOM 227 SD MET A 12 16.215 -2.564 -0.474 1.00 0.00 S ATOM 228 CE MET A 12 15.060 -3.923 -0.404 1.00 0.00 C ATOM 0 H MET A 12 21.159 -2.299 0.601 1.00 0.00 H new ATOM 0 HA MET A 12 20.014 -4.191 -1.251 1.00 0.00 H new ATOM 0 HB2 MET A 12 19.131 -2.186 0.564 1.00 0.00 H new ATOM 0 HB3 MET A 12 18.679 -1.592 -1.022 1.00 0.00 H new ATOM 0 HG2 MET A 12 17.810 -4.092 -1.384 1.00 0.00 H new ATOM 0 HG3 MET A 12 17.804 -4.137 0.368 1.00 0.00 H new ATOM 0 HE1 MET A 12 14.042 -3.535 -0.386 1.00 0.00 H new ATOM 0 HE2 MET A 12 15.191 -4.557 -1.281 1.00 0.00 H new ATOM 0 HE3 MET A 12 15.241 -4.508 0.498 1.00 0.00 H new ATOM 238 N LYS A 13 21.752 -1.957 -2.468 1.00 0.00 N ATOM 239 CA LYS A 13 22.211 -1.283 -3.672 1.00 0.00 C ATOM 240 C LYS A 13 23.738 -1.200 -3.654 1.00 0.00 C ATOM 241 O LYS A 13 24.310 -0.146 -3.932 1.00 0.00 O ATOM 242 CB LYS A 13 21.522 0.075 -3.820 1.00 0.00 C ATOM 243 CG LYS A 13 21.214 0.376 -5.288 1.00 0.00 C ATOM 244 CD LYS A 13 20.048 -0.476 -5.790 1.00 0.00 C ATOM 245 CE LYS A 13 20.543 -1.606 -6.694 1.00 0.00 C ATOM 246 NZ LYS A 13 19.760 -2.840 -6.458 1.00 0.00 N ATOM 0 H LYS A 13 22.442 -2.009 -1.719 1.00 0.00 H new ATOM 0 HA LYS A 13 21.934 -1.854 -4.558 1.00 0.00 H new ATOM 0 HB2 LYS A 13 20.598 0.083 -3.242 1.00 0.00 H new ATOM 0 HB3 LYS A 13 22.161 0.858 -3.411 1.00 0.00 H new ATOM 0 HG2 LYS A 13 20.973 1.433 -5.403 1.00 0.00 H new ATOM 0 HG3 LYS A 13 22.098 0.183 -5.896 1.00 0.00 H new ATOM 0 HD2 LYS A 13 19.508 -0.895 -4.941 1.00 0.00 H new ATOM 0 HD3 LYS A 13 19.344 0.151 -6.338 1.00 0.00 H new ATOM 0 HE2 LYS A 13 20.457 -1.308 -7.739 1.00 0.00 H new ATOM 0 HE3 LYS A 13 21.599 -1.796 -6.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 20.256 -3.652 -6.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 19.651 -2.992 -5.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 18.821 -2.744 -6.895 1.00 0.00 H new ATOM 259 N TRP A 14 24.357 -2.324 -3.324 1.00 0.00 N ATOM 260 CA TRP A 14 25.807 -2.392 -3.267 1.00 0.00 C ATOM 261 C TRP A 14 26.295 -1.279 -2.337 1.00 0.00 C ATOM 262 O TRP A 14 27.466 -0.904 -2.373 1.00 0.00 O ATOM 263 CB TRP A 14 26.416 -2.308 -4.668 1.00 0.00 C ATOM 264 CG TRP A 14 25.492 -2.814 -5.778 1.00 0.00 C ATOM 265 CD1 TRP A 14 25.339 -2.318 -7.014 1.00 0.00 C ATOM 266 CD2 TRP A 14 24.594 -3.941 -5.703 1.00 0.00 C ATOM 267 NE1 TRP A 14 24.413 -3.041 -7.738 1.00 0.00 N ATOM 268 CE2 TRP A 14 23.945 -4.059 -6.915 1.00 0.00 C ATOM 269 CE3 TRP A 14 24.338 -4.833 -4.646 1.00 0.00 C ATOM 270 CZ2 TRP A 14 22.999 -5.055 -7.185 1.00 0.00 C ATOM 271 CZ3 TRP A 14 23.390 -5.822 -4.932 1.00 0.00 C ATOM 272 CH2 TRP A 14 22.728 -5.954 -6.146 1.00 0.00 C ATOM 0 H TRP A 14 23.880 -3.196 -3.093 1.00 0.00 H new ATOM 0 HA TRP A 14 26.132 -3.352 -2.865 1.00 0.00 H new ATOM 0 HB2 TRP A 14 26.683 -1.272 -4.876 1.00 0.00 H new ATOM 0 HB3 TRP A 14 27.340 -2.886 -4.687 1.00 0.00 H new ATOM 0 HD1 TRP A 14 25.873 -1.460 -7.395 1.00 0.00 H new ATOM 0 HE1 TRP A 14 24.125 -2.862 -8.700 1.00 0.00 H new ATOM 0 HE3 TRP A 14 24.834 -4.760 -3.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 22.505 -5.126 -8.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 23.157 -6.533 -4.153 1.00 0.00 H new ATOM 0 HH2 TRP A 14 22.008 -6.746 -6.288 1.00 0.00 H new ATOM 283 N LYS A 15 25.373 -0.783 -1.525 1.00 0.00 N ATOM 284 CA LYS A 15 25.695 0.279 -0.587 1.00 0.00 C ATOM 285 C LYS A 15 26.663 1.262 -1.249 1.00 0.00 C ATOM 286 O LYS A 15 27.542 1.813 -0.588 1.00 0.00 O ATOM 287 CB LYS A 15 26.217 -0.307 0.727 1.00 0.00 C ATOM 288 CG LYS A 15 26.625 0.803 1.698 1.00 0.00 C ATOM 289 CD LYS A 15 28.149 0.913 1.797 1.00 0.00 C ATOM 290 CE LYS A 15 28.580 2.362 2.028 1.00 0.00 C ATOM 291 NZ LYS A 15 28.592 2.674 3.475 1.00 0.00 N ATOM 0 H LYS A 15 24.403 -1.097 -1.497 1.00 0.00 H new ATOM 0 HA LYS A 15 24.798 0.841 -0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 15 25.447 -0.929 1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 15 27.072 -0.953 0.527 1.00 0.00 H new ATOM 0 HG2 LYS A 15 26.209 1.754 1.364 1.00 0.00 H new ATOM 0 HG3 LYS A 15 26.207 0.600 2.684 1.00 0.00 H new ATOM 0 HD2 LYS A 15 28.510 0.288 2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 15 28.605 0.536 0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 15 29.572 2.524 1.607 1.00 0.00 H new ATOM 0 HE3 LYS A 15 27.899 3.037 1.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 28.887 3.662 3.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 27.638 2.538 3.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 29.259 2.041 3.961 1.00 0.00 H new ATOM 304 N LYS A 16 26.467 1.453 -2.545 1.00 0.00 N ATOM 305 CA LYS A 16 27.310 2.361 -3.304 1.00 0.00 C ATOM 306 C LYS A 16 26.428 3.341 -4.081 1.00 0.00 C ATOM 307 O LYS A 16 26.929 4.136 -4.874 1.00 0.00 O ATOM 308 CB LYS A 16 28.284 1.576 -4.186 1.00 0.00 C ATOM 309 CG LYS A 16 29.348 2.499 -4.783 1.00 0.00 C ATOM 310 CD LYS A 16 29.029 2.835 -6.241 1.00 0.00 C ATOM 311 CE LYS A 16 29.608 4.196 -6.630 1.00 0.00 C ATOM 312 NZ LYS A 16 30.624 4.043 -7.695 1.00 0.00 N ATOM 0 H LYS A 16 25.736 0.994 -3.089 1.00 0.00 H new ATOM 0 HA LYS A 16 27.931 2.955 -2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 16 28.764 0.794 -3.597 1.00 0.00 H new ATOM 0 HB3 LYS A 16 27.736 1.080 -4.987 1.00 0.00 H new ATOM 0 HG2 LYS A 16 29.406 3.418 -4.199 1.00 0.00 H new ATOM 0 HG3 LYS A 16 30.325 2.020 -4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 16 29.437 2.063 -6.893 1.00 0.00 H new ATOM 0 HD3 LYS A 16 27.949 2.840 -6.389 1.00 0.00 H new ATOM 0 HE2 LYS A 16 28.809 4.853 -6.974 1.00 0.00 H new ATOM 0 HE3 LYS A 16 30.057 4.670 -5.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 31.006 4.977 -7.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 31.395 3.433 -7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 30.186 3.611 -8.533 1.00 0.00 H new ATOM 325 N ARG A 17 25.132 3.251 -3.824 1.00 0.00 N ATOM 326 CA ARG A 17 24.176 4.120 -4.490 1.00 0.00 C ATOM 327 C ARG A 17 22.813 4.038 -3.798 1.00 0.00 C ATOM 328 O ARG A 17 21.777 4.201 -4.440 1.00 0.00 O ATOM 329 CB ARG A 17 24.016 3.738 -5.962 1.00 0.00 C ATOM 330 CG ARG A 17 23.601 2.272 -6.106 1.00 0.00 C ATOM 331 CD ARG A 17 22.753 2.064 -7.363 1.00 0.00 C ATOM 332 NE ARG A 17 23.015 0.724 -7.934 1.00 0.00 N ATOM 333 CZ ARG A 17 22.577 0.318 -9.145 1.00 0.00 C ATOM 334 NH1 ARG A 17 21.852 1.149 -9.924 1.00 0.00 N ATOM 335 NH2 ARG A 17 22.869 -0.901 -9.555 1.00 0.00 N ATOM 0 H ARG A 17 24.721 2.590 -3.164 1.00 0.00 H new ATOM 0 HA ARG A 17 24.557 5.139 -4.431 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.268 4.379 -6.429 1.00 0.00 H new ATOM 0 HB3 ARG A 17 24.955 3.907 -6.490 1.00 0.00 H new ATOM 0 HG2 ARG A 17 24.489 1.642 -6.153 1.00 0.00 H new ATOM 0 HG3 ARG A 17 23.037 1.962 -5.227 1.00 0.00 H new ATOM 0 HD2 ARG A 17 21.695 2.164 -7.119 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.984 2.834 -8.099 1.00 0.00 H new ATOM 0 HE ARG A 17 23.561 0.066 -7.378 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.632 2.090 -9.599 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.525 0.835 -10.838 1.00 0.00 H new ATOM 0 HH21 ARG A 17 23.418 -1.521 -8.960 1.00 0.00 H new ATOM 0 HH22 ARG A 17 22.546 -1.223 -10.467 1.00 0.00 H new ATOM 348 N VAL A 18 22.860 3.786 -2.498 1.00 0.00 N ATOM 349 CA VAL A 18 21.642 3.681 -1.713 1.00 0.00 C ATOM 350 C VAL A 18 21.136 5.085 -1.373 1.00 0.00 C ATOM 351 O VAL A 18 20.016 5.449 -1.730 1.00 0.00 O ATOM 352 CB VAL A 18 21.892 2.820 -0.473 1.00 0.00 C ATOM 353 CG1 VAL A 18 20.900 3.162 0.641 1.00 0.00 C ATOM 354 CG2 VAL A 18 21.835 1.330 -0.819 1.00 0.00 C ATOM 0 H VAL A 18 23.722 3.652 -1.969 1.00 0.00 H new ATOM 0 HA VAL A 18 20.860 3.184 -2.287 1.00 0.00 H new ATOM 0 HB VAL A 18 22.895 3.041 -0.108 1.00 0.00 H new ATOM 0 HG11 VAL A 18 21.099 2.536 1.511 1.00 0.00 H new ATOM 0 HG12 VAL A 18 21.009 4.211 0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 18 19.883 2.983 0.291 1.00 0.00 H new ATOM 0 HG21 VAL A 18 22.016 0.741 0.080 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.851 1.087 -1.220 1.00 0.00 H new ATOM 0 HG23 VAL A 18 22.597 1.100 -1.563 1.00 0.00 H new ATOM 364 N PHE A 19 21.985 5.835 -0.687 1.00 0.00 N ATOM 365 CA PHE A 19 21.638 7.191 -0.295 1.00 0.00 C ATOM 366 C PHE A 19 21.115 7.990 -1.491 1.00 0.00 C ATOM 367 O PHE A 19 20.433 8.999 -1.317 1.00 0.00 O ATOM 368 CB PHE A 19 22.920 7.849 0.221 1.00 0.00 C ATOM 369 CG PHE A 19 23.695 6.996 1.227 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.258 6.893 2.510 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.821 6.340 0.837 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.979 6.101 3.444 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.542 5.549 1.770 1.00 0.00 C ATOM 374 CZ PHE A 19 25.105 5.446 3.053 1.00 0.00 C ATOM 0 H PHE A 19 22.913 5.530 -0.392 1.00 0.00 H new ATOM 0 HA PHE A 19 20.857 7.171 0.465 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.568 8.072 -0.626 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.666 8.801 0.687 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.363 7.413 2.819 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.167 6.421 -0.183 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.633 6.019 4.464 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.437 5.030 1.461 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.652 4.843 3.763 1.00 0.00 H new ATOM 384 N ASN A 20 21.454 7.509 -2.677 1.00 0.00 N ATOM 385 CA ASN A 20 21.027 8.166 -3.902 1.00 0.00 C ATOM 386 C ASN A 20 19.527 7.938 -4.100 1.00 0.00 C ATOM 387 O ASN A 20 18.759 8.894 -4.197 1.00 0.00 O ATOM 388 CB ASN A 20 21.757 7.593 -5.117 1.00 0.00 C ATOM 389 CG ASN A 20 21.856 8.631 -6.237 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.321 9.724 -6.154 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.567 8.229 -7.287 1.00 0.00 N ATOM 0 H ASN A 20 22.020 6.672 -2.817 1.00 0.00 H new ATOM 0 HA ASN A 20 21.255 9.228 -3.813 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.757 7.270 -4.826 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.230 6.711 -5.480 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.691 8.850 -8.087 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.989 7.300 -7.292 1.00 0.00 H new ATOM 398 N ASP A 21 19.156 6.669 -4.156 1.00 0.00 N ATOM 399 CA ASP A 21 17.762 6.303 -4.341 1.00 0.00 C ATOM 400 C ASP A 21 16.925 6.916 -3.216 1.00 0.00 C ATOM 401 O ASP A 21 15.845 7.453 -3.462 1.00 0.00 O ATOM 402 CB ASP A 21 17.578 4.785 -4.293 1.00 0.00 C ATOM 403 CG ASP A 21 17.638 4.084 -5.652 1.00 0.00 C ATOM 404 OD1 ASP A 21 17.342 4.686 -6.695 1.00 0.00 O ATOM 405 OD2 ASP A 21 18.013 2.850 -5.612 1.00 0.00 O ATOM 0 H ASP A 21 19.797 5.879 -4.076 1.00 0.00 H new ATOM 0 HA ASP A 21 17.444 6.673 -5.315 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.347 4.361 -3.648 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.616 4.565 -3.829 1.00 0.00 H new ATOM 411 N ALA A 22 17.455 6.816 -2.006 1.00 0.00 N ATOM 412 CA ALA A 22 16.770 7.354 -0.843 1.00 0.00 C ATOM 413 C ALA A 22 16.458 8.833 -1.078 1.00 0.00 C ATOM 414 O ALA A 22 15.582 9.398 -0.426 1.00 0.00 O ATOM 415 CB ALA A 22 17.629 7.131 0.404 1.00 0.00 C ATOM 0 H ALA A 22 18.350 6.371 -1.806 1.00 0.00 H new ATOM 0 HA ALA A 22 15.823 6.839 -0.684 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.115 7.535 1.277 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.797 6.063 0.544 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.587 7.636 0.281 1.00 0.00 H new ATOM 421 N ARG A 23 17.192 9.418 -2.013 1.00 0.00 N ATOM 422 CA ARG A 23 17.004 10.821 -2.343 1.00 0.00 C ATOM 423 C ARG A 23 15.991 10.968 -3.480 1.00 0.00 C ATOM 424 O ARG A 23 16.291 11.571 -4.509 1.00 0.00 O ATOM 425 CB ARG A 23 18.327 11.471 -2.760 1.00 0.00 C ATOM 426 CG ARG A 23 18.321 12.969 -2.452 1.00 0.00 C ATOM 427 CD ARG A 23 18.512 13.222 -0.955 1.00 0.00 C ATOM 428 NE ARG A 23 18.280 14.651 -0.650 1.00 0.00 N ATOM 429 CZ ARG A 23 19.232 15.606 -0.725 1.00 0.00 C ATOM 430 NH1 ARG A 23 20.490 15.291 -1.096 1.00 0.00 N ATOM 431 NH2 ARG A 23 18.912 16.852 -0.429 1.00 0.00 N ATOM 0 H ARG A 23 17.918 8.946 -2.553 1.00 0.00 H new ATOM 0 HA ARG A 23 16.630 11.324 -1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.153 10.991 -2.236 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.493 11.316 -3.826 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.116 13.462 -3.012 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.379 13.408 -2.781 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.822 12.603 -0.382 1.00 0.00 H new ATOM 0 HD3 ARG A 23 19.520 12.937 -0.655 1.00 0.00 H new ATOM 0 HE ARG A 23 17.342 14.933 -0.365 1.00 0.00 H new ATOM 0 HH11 ARG A 23 20.728 14.325 -1.322 1.00 0.00 H new ATOM 0 HH12 ARG A 23 21.203 16.018 -1.150 1.00 0.00 H new ATOM 0 HH21 ARG A 23 17.958 17.081 -0.149 1.00 0.00 H new ATOM 0 HH22 ARG A 23 19.618 17.586 -0.480 1.00 0.00 H new ATOM 444 N ASP A 24 14.812 10.406 -3.255 1.00 0.00 N ATOM 445 CA ASP A 24 13.753 10.467 -4.248 1.00 0.00 C ATOM 446 C ASP A 24 12.407 10.636 -3.541 1.00 0.00 C ATOM 447 O ASP A 24 11.848 11.732 -3.516 1.00 0.00 O ATOM 448 CB ASP A 24 13.696 9.179 -5.072 1.00 0.00 C ATOM 449 CG ASP A 24 14.536 9.192 -6.351 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.441 10.024 -6.512 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.224 8.287 -7.217 1.00 0.00 O ATOM 0 H ASP A 24 14.567 9.907 -2.400 1.00 0.00 H new ATOM 0 HA ASP A 24 13.958 11.309 -4.909 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.027 8.350 -4.446 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.658 8.982 -5.339 1.00 0.00 H new ATOM 457 N ILE A 25 11.924 9.535 -2.985 1.00 0.00 N ATOM 458 CA ILE A 25 10.653 9.548 -2.280 1.00 0.00 C ATOM 459 C ILE A 25 10.708 8.551 -1.120 1.00 0.00 C ATOM 460 O ILE A 25 10.613 8.940 0.042 1.00 0.00 O ATOM 461 CB ILE A 25 9.498 9.298 -3.251 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.285 10.502 -4.171 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.222 8.917 -2.499 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.909 10.260 -5.546 1.00 0.00 C ATOM 0 H ILE A 25 12.390 8.628 -3.008 1.00 0.00 H new ATOM 0 HA ILE A 25 10.468 10.531 -1.848 1.00 0.00 H new ATOM 0 HB ILE A 25 9.762 8.452 -3.885 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.218 10.695 -4.281 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.725 11.391 -3.720 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.417 8.745 -3.213 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.397 8.008 -1.923 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.942 9.726 -1.824 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.743 11.131 -6.179 1.00 0.00 H new ATOM 0 HD12 ILE A 25 10.980 10.091 -5.435 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.449 9.385 -6.005 1.00 0.00 H new ATOM 476 N ILE A 26 10.863 7.284 -1.477 1.00 0.00 N ATOM 477 CA ILE A 26 10.932 6.229 -0.481 1.00 0.00 C ATOM 478 C ILE A 26 11.841 5.110 -0.993 1.00 0.00 C ATOM 479 O ILE A 26 11.625 3.939 -0.683 1.00 0.00 O ATOM 480 CB ILE A 26 9.527 5.755 -0.104 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.630 6.939 0.261 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.581 4.710 1.012 1.00 0.00 C ATOM 483 CD1 ILE A 26 9.129 7.635 1.530 1.00 0.00 C ATOM 0 H ILE A 26 10.943 6.965 -2.442 1.00 0.00 H new ATOM 0 HA ILE A 26 11.375 6.604 0.441 1.00 0.00 H new ATOM 0 HB ILE A 26 9.084 5.271 -0.975 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.608 7.651 -0.564 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.607 6.593 0.410 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.569 4.390 1.260 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.161 3.850 0.677 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.051 5.144 1.894 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.474 8.473 1.767 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.126 6.927 2.358 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.143 8.002 1.369 1.00 0.00 H new ATOM 495 N GLN A 27 12.840 5.510 -1.767 1.00 0.00 N ATOM 496 CA GLN A 27 13.784 4.556 -2.324 1.00 0.00 C ATOM 497 C GLN A 27 13.037 3.387 -2.970 1.00 0.00 C ATOM 498 O GLN A 27 13.498 2.247 -2.920 1.00 0.00 O ATOM 499 CB GLN A 27 14.757 4.059 -1.254 1.00 0.00 C ATOM 500 CG GLN A 27 15.568 2.864 -1.760 1.00 0.00 C ATOM 501 CD GLN A 27 16.998 2.902 -1.219 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.965 2.685 -1.930 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.078 3.187 0.078 1.00 0.00 N ATOM 0 H GLN A 27 13.016 6.482 -2.021 1.00 0.00 H new ATOM 0 HA GLN A 27 14.368 5.060 -3.094 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.432 4.866 -0.969 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.204 3.774 -0.359 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.084 1.936 -1.454 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.588 2.869 -2.850 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.228 3.358 0.616 1.00 0.00 H new ATOM 0 HE22 GLN A 27 17.989 3.234 0.535 1.00 0.00 H new ATOM 512 N ARG A 28 11.897 3.709 -3.562 1.00 0.00 N ATOM 513 CA ARG A 28 11.082 2.701 -4.218 1.00 0.00 C ATOM 514 C ARG A 28 9.948 3.362 -5.004 1.00 0.00 C ATOM 515 O ARG A 28 10.095 3.643 -6.193 1.00 0.00 O ATOM 516 CB ARG A 28 10.486 1.727 -3.199 1.00 0.00 C ATOM 517 CG ARG A 28 9.181 1.121 -3.719 1.00 0.00 C ATOM 518 CD ARG A 28 9.078 -0.360 -3.347 1.00 0.00 C ATOM 519 NE ARG A 28 7.778 -0.906 -3.798 1.00 0.00 N ATOM 520 CZ ARG A 28 7.174 -1.977 -3.242 1.00 0.00 C ATOM 521 NH1 ARG A 28 7.748 -2.629 -2.208 1.00 0.00 N ATOM 522 NH2 ARG A 28 6.013 -2.379 -3.725 1.00 0.00 N ATOM 0 H ARG A 28 11.518 4.655 -3.601 1.00 0.00 H new ATOM 0 HA ARG A 28 11.726 2.147 -4.901 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.202 0.932 -2.988 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.301 2.247 -2.259 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.332 1.664 -3.303 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.130 1.232 -4.802 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.895 -0.917 -3.807 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.178 -0.480 -2.268 1.00 0.00 H new ATOM 0 HE ARG A 28 7.310 -0.444 -4.577 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.646 -2.313 -1.841 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.284 -3.438 -1.794 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.586 -1.882 -4.507 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.543 -3.187 -3.317 1.00 0.00 H new ATOM 535 N MET A 29 8.844 3.592 -4.309 1.00 0.00 N ATOM 536 CA MET A 29 7.687 4.215 -4.928 1.00 0.00 C ATOM 537 C MET A 29 8.111 5.320 -5.897 1.00 0.00 C ATOM 538 O MET A 29 7.332 5.731 -6.755 1.00 0.00 O ATOM 539 CB MET A 29 6.784 4.806 -3.842 1.00 0.00 C ATOM 540 CG MET A 29 7.572 5.067 -2.556 1.00 0.00 C ATOM 541 SD MET A 29 7.205 3.801 -1.351 1.00 0.00 S ATOM 542 CE MET A 29 5.603 4.357 -0.795 1.00 0.00 C ATOM 0 H MET A 29 8.726 3.358 -3.323 1.00 0.00 H new ATOM 0 HA MET A 29 7.145 3.454 -5.490 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.343 5.737 -4.198 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.961 4.122 -3.636 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.641 5.079 -2.770 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.316 6.048 -2.155 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.658 4.629 0.259 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.296 5.225 -1.379 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.875 3.557 -0.925 1.00 0.00 H new ATOM 552 N HIS A 30 9.346 5.770 -5.727 1.00 0.00 N ATOM 553 CA HIS A 30 9.884 6.819 -6.577 1.00 0.00 C ATOM 554 C HIS A 30 9.941 6.329 -8.025 1.00 0.00 C ATOM 555 O HIS A 30 9.857 7.125 -8.958 1.00 0.00 O ATOM 556 CB HIS A 30 11.243 7.294 -6.058 1.00 0.00 C ATOM 557 CG HIS A 30 12.237 6.182 -5.831 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.389 5.121 -6.707 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.129 5.976 -4.819 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.332 4.319 -6.234 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.789 4.850 -5.063 1.00 0.00 N ATOM 0 H HIS A 30 9.989 5.427 -5.013 1.00 0.00 H new ATOM 0 HA HIS A 30 9.225 7.687 -6.550 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.664 8.004 -6.770 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.095 7.832 -5.121 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.274 6.620 -3.964 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.678 3.405 -6.695 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.517 4.448 -4.473 1.00 0.00 H new ATOM 569 N LEU A 31 10.083 5.018 -8.167 1.00 0.00 N ATOM 570 CA LEU A 31 10.152 4.412 -9.486 1.00 0.00 C ATOM 571 C LEU A 31 8.740 4.295 -10.063 1.00 0.00 C ATOM 572 O LEU A 31 7.815 4.951 -9.588 1.00 0.00 O ATOM 573 CB LEU A 31 10.904 3.081 -9.424 1.00 0.00 C ATOM 574 CG LEU A 31 12.246 3.034 -10.159 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.856 1.633 -10.096 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.101 3.533 -11.598 1.00 0.00 C ATOM 0 H LEU A 31 10.152 4.360 -7.391 1.00 0.00 H new ATOM 0 HA LEU A 31 10.723 5.043 -10.167 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.077 2.832 -8.377 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.260 2.303 -9.834 1.00 0.00 H new ATOM 0 HG LEU A 31 12.937 3.709 -9.653 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.809 1.627 -10.626 1.00 0.00 H new ATOM 0 HD12 LEU A 31 13.018 1.353 -9.055 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.177 0.919 -10.562 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.069 3.489 -12.098 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.389 2.904 -12.131 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.742 4.562 -11.592 1.00 0.00 H new ATOM 588 N ARG A 32 8.618 3.453 -11.078 1.00 0.00 N ATOM 589 CA ARG A 32 7.334 3.240 -11.726 1.00 0.00 C ATOM 590 C ARG A 32 7.474 2.223 -12.860 1.00 0.00 C ATOM 591 O ARG A 32 6.639 2.177 -13.763 1.00 0.00 O ATOM 592 CB ARG A 32 6.779 4.550 -12.289 1.00 0.00 C ATOM 593 CG ARG A 32 5.282 4.430 -12.579 1.00 0.00 C ATOM 594 CD ARG A 32 4.456 5.106 -11.482 1.00 0.00 C ATOM 595 NE ARG A 32 4.653 6.572 -11.530 1.00 0.00 N ATOM 596 CZ ARG A 32 4.091 7.381 -12.454 1.00 0.00 C ATOM 597 NH1 ARG A 32 3.292 6.873 -13.416 1.00 0.00 N ATOM 598 NH2 ARG A 32 4.337 8.678 -12.402 1.00 0.00 N ATOM 0 H ARG A 32 9.388 2.909 -11.468 1.00 0.00 H new ATOM 0 HA ARG A 32 6.642 2.858 -10.976 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.952 5.358 -11.578 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.311 4.811 -13.204 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.057 4.887 -13.543 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.005 3.378 -12.652 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.400 4.868 -11.612 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.751 4.723 -10.505 1.00 0.00 H new ATOM 0 HE ARG A 32 5.250 6.998 -10.821 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.108 5.870 -13.449 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.872 7.492 -14.110 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.943 9.053 -11.672 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.921 9.304 -13.092 1.00 0.00 H new ATOM 611 N GLN A 33 8.533 1.432 -12.776 1.00 0.00 N ATOM 612 CA GLN A 33 8.792 0.419 -13.785 1.00 0.00 C ATOM 613 C GLN A 33 7.602 -0.537 -13.893 1.00 0.00 C ATOM 614 O GLN A 33 7.511 -1.314 -14.842 1.00 0.00 O ATOM 615 CB GLN A 33 10.082 -0.345 -13.476 1.00 0.00 C ATOM 616 CG GLN A 33 9.853 -1.388 -12.382 1.00 0.00 C ATOM 617 CD GLN A 33 10.137 -0.802 -10.997 1.00 0.00 C ATOM 618 OE1 GLN A 33 11.173 -1.033 -10.397 1.00 0.00 O ATOM 619 NE2 GLN A 33 9.159 -0.033 -10.524 1.00 0.00 N ATOM 0 H GLN A 33 9.222 1.472 -12.025 1.00 0.00 H new ATOM 0 HA GLN A 33 8.924 0.916 -14.746 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.444 -0.835 -14.380 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.856 0.354 -13.160 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.824 -1.746 -12.425 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.498 -2.250 -12.555 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.317 0.119 -11.079 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.252 0.404 -9.607 1.00 0.00 H new ATOM 628 N TYR A 34 6.721 -0.448 -12.908 1.00 0.00 N ATOM 629 CA TYR A 34 5.540 -1.296 -12.881 1.00 0.00 C ATOM 630 C TYR A 34 4.377 -0.639 -13.628 1.00 0.00 C ATOM 631 O TYR A 34 3.216 -0.834 -13.270 1.00 0.00 O ATOM 632 CB TYR A 34 5.164 -1.447 -11.406 1.00 0.00 C ATOM 633 CG TYR A 34 4.270 -0.326 -10.874 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.823 0.887 -10.517 1.00 0.00 C ATOM 635 CD2 TYR A 34 2.910 -0.527 -10.751 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.981 1.942 -10.017 1.00 0.00 C ATOM 637 CE2 TYR A 34 2.069 0.528 -10.250 1.00 0.00 C ATOM 638 CZ TYR A 34 2.646 1.711 -9.907 1.00 0.00 C ATOM 639 OH TYR A 34 1.850 2.708 -9.434 1.00 0.00 O ATOM 0 H TYR A 34 6.801 0.198 -12.123 1.00 0.00 H new ATOM 0 HA TYR A 34 5.743 -2.254 -13.361 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.655 -2.401 -11.267 1.00 0.00 H new ATOM 0 HB3 TYR A 34 6.077 -1.483 -10.811 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.887 1.045 -10.613 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.477 -1.476 -11.031 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.401 2.896 -9.735 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.004 0.384 -10.149 1.00 0.00 H new ATOM 0 HH TYR A 34 0.920 2.401 -9.411 1.00 0.00 H new ATOM 649 N GLU A 35 4.729 0.124 -14.652 1.00 0.00 N ATOM 650 CA GLU A 35 3.729 0.811 -15.452 1.00 0.00 C ATOM 651 C GLU A 35 2.739 -0.197 -16.042 1.00 0.00 C ATOM 652 O GLU A 35 2.603 -1.309 -15.534 1.00 0.00 O ATOM 653 CB GLU A 35 4.385 1.644 -16.553 1.00 0.00 C ATOM 654 CG GLU A 35 3.632 2.959 -16.768 1.00 0.00 C ATOM 655 CD GLU A 35 3.840 3.483 -18.190 1.00 0.00 C ATOM 656 OE1 GLU A 35 4.944 3.361 -18.741 1.00 0.00 O ATOM 657 OE2 GLU A 35 2.803 4.034 -18.725 1.00 0.00 O ATOM 0 H GLU A 35 5.693 0.282 -14.946 1.00 0.00 H new ATOM 0 HA GLU A 35 3.180 1.495 -14.804 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.421 1.853 -16.287 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.403 1.075 -17.483 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.568 2.807 -16.584 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.977 3.702 -16.049 1.00 0.00 H new ATOM 665 N LEU A 36 2.073 0.230 -17.106 1.00 0.00 N ATOM 666 CA LEU A 36 1.100 -0.621 -17.770 1.00 0.00 C ATOM 667 C LEU A 36 1.667 -2.037 -17.891 1.00 0.00 C ATOM 668 O LEU A 36 0.912 -3.007 -17.948 1.00 0.00 O ATOM 669 CB LEU A 36 0.681 -0.010 -19.109 1.00 0.00 C ATOM 670 CG LEU A 36 1.745 -0.009 -20.209 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.973 0.796 -19.783 1.00 0.00 C ATOM 672 CD2 LEU A 36 2.110 -1.437 -20.619 1.00 0.00 C ATOM 0 H LEU A 36 2.188 1.153 -17.524 1.00 0.00 H new ATOM 0 HA LEU A 36 0.188 -0.692 -17.178 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.191 -0.551 -19.475 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.367 1.019 -18.934 1.00 0.00 H new ATOM 0 HG LEU A 36 1.327 0.482 -21.088 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.714 0.781 -20.583 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.680 1.826 -19.579 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.402 0.356 -18.883 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.868 -1.408 -21.402 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.501 -1.975 -19.755 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.222 -1.947 -20.992 1.00 0.00 H new ATOM 684 N LEU A 37 2.989 -2.110 -17.927 1.00 0.00 N ATOM 685 CA LEU A 37 3.663 -3.393 -18.040 1.00 0.00 C ATOM 686 C LEU A 37 2.910 -4.436 -17.211 1.00 0.00 C ATOM 687 O LEU A 37 2.261 -5.321 -17.765 1.00 0.00 O ATOM 688 CB LEU A 37 5.140 -3.256 -17.662 1.00 0.00 C ATOM 689 CG LEU A 37 6.142 -3.405 -18.808 1.00 0.00 C ATOM 690 CD1 LEU A 37 7.561 -3.069 -18.342 1.00 0.00 C ATOM 691 CD2 LEU A 37 6.060 -4.800 -19.430 1.00 0.00 C ATOM 0 H LEU A 37 3.611 -1.303 -17.880 1.00 0.00 H new ATOM 0 HA LEU A 37 3.652 -3.740 -19.073 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.288 -2.279 -17.201 1.00 0.00 H new ATOM 0 HB3 LEU A 37 5.371 -4.004 -16.904 1.00 0.00 H new ATOM 0 HG LEU A 37 5.879 -2.689 -19.587 1.00 0.00 H new ATOM 0 HD11 LEU A 37 8.254 -3.183 -19.175 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.592 -2.041 -17.982 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.849 -3.744 -17.536 1.00 0.00 H new ATOM 0 HD21 LEU A 37 6.783 -4.879 -20.242 1.00 0.00 H new ATOM 0 HD22 LEU A 37 6.283 -5.550 -18.671 1.00 0.00 H new ATOM 0 HD23 LEU A 37 5.056 -4.966 -19.820 1.00 0.00 H new TER 703 LEU A 37