USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 494 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 46 SER OG : rot -8:sc= 0.754 USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 4 ASN :FLIP amide:sc= -1.13 F(o=-16!,f=-7.3) USER MOD Set 2.2: A 60 ASN : amide:sc= -6.13! C(o=-7.3!,f=-16!) USER MOD Set 3.1: A 1 LEU N :NH3+ 166:sc= 0.00129 (180deg=0) USER MOD Set 3.2: A 13 THR OG1 : rot 180:sc= -1.06 USER MOD Set 3.3: A 19 ASN :FLIP amide:sc= -1.55 F(o=-4.2,f=-2.6) USER MOD Single : A 2 LYS NZ :NH3+ -117:sc= 0.15 (180deg=-0.26) USER MOD Single : A 5 GLN : amide:sc= -1.76! C(o=-1.8!,f=-1.9!) USER MOD Single : A 12 LYS NZ :NH3+ 171:sc= -0.627 (180deg=-0.77) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= -0.166 (180deg=-0.894) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -120:sc= -1.35 (180deg=-1.71) USER MOD Single : A 24 MET CE :methyl 138:sc= -0.398 (180deg=-2.28!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.593 USER MOD Single : A 26 MET CE :methyl -149:sc= -0.501 (180deg=-2.42!) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 159:sc= -0.122 (180deg=-0.643) USER MOD Single : A 44 LYS NZ :NH3+ -160:sc= 0.0584 (180deg=-0.553) USER MOD Single : A 45 SER OG : rot 180:sc= 0.105 USER MOD Single : A 50 LYS NZ :NH3+ 155:sc= -0.193 (180deg=-0.846) USER MOD Single : A 52 MET CE :methyl -109:sc= -0.0187 (180deg=-1.45) USER MOD Single : A 55 ASN : amide:sc= -0.402 X(o=-0.4,f=-0.89) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.112 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -6.692 -12.882 -3.463 1.00 0.00 N ATOM 2 CA LEU A 1 -5.608 -11.877 -3.650 1.00 0.00 C ATOM 3 C LEU A 1 -5.140 -11.536 -2.232 1.00 0.00 C ATOM 4 O LEU A 1 -5.936 -11.157 -1.393 1.00 0.00 O ATOM 5 CB LEU A 1 -6.176 -10.628 -4.341 1.00 0.00 C ATOM 6 CG LEU A 1 -5.126 -9.767 -5.097 1.00 0.00 C ATOM 7 CD1 LEU A 1 -3.980 -9.314 -4.188 1.00 0.00 C ATOM 8 CD2 LEU A 1 -4.575 -10.523 -6.312 1.00 0.00 C ATOM 0 H1 LEU A 1 -7.222 -12.990 -4.351 1.00 0.00 H new ATOM 0 H2 LEU A 1 -6.275 -13.796 -3.195 1.00 0.00 H new ATOM 0 H3 LEU A 1 -7.337 -12.562 -2.712 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.792 -12.249 -4.270 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -6.946 -10.939 -5.047 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -6.664 -10.005 -3.591 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.642 -8.870 -5.440 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -3.274 -8.716 -4.764 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -4.380 -8.715 -3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.470 -10.188 -3.783 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.842 -9.901 -6.826 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -4.099 -11.446 -5.981 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -5.392 -10.760 -6.994 1.00 0.00 H new ATOM 22 N LYS A 2 -3.861 -11.680 -2.001 1.00 0.00 N ATOM 23 CA LYS A 2 -3.327 -11.374 -0.655 1.00 0.00 C ATOM 24 C LYS A 2 -2.215 -10.366 -0.822 1.00 0.00 C ATOM 25 O LYS A 2 -1.943 -9.962 -1.929 1.00 0.00 O ATOM 26 CB LYS A 2 -2.816 -12.671 -0.035 1.00 0.00 C ATOM 27 CG LYS A 2 -1.788 -13.350 -0.923 1.00 0.00 C ATOM 28 CD LYS A 2 -1.116 -14.342 0.002 1.00 0.00 C ATOM 29 CE LYS A 2 -0.297 -15.364 -0.769 1.00 0.00 C ATOM 30 NZ LYS A 2 0.724 -15.982 0.124 1.00 0.00 N ATOM 0 H LYS A 2 -3.173 -11.994 -2.685 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.089 -10.956 0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.373 -12.460 0.938 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.653 -13.348 0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.258 -13.848 -1.771 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.074 -12.634 -1.329 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.470 -13.809 0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.872 -14.855 0.596 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.952 -16.136 -1.174 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.193 -14.884 -1.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.676 -15.753 -0.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.612 -15.610 1.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.597 -17.014 0.134 1.00 0.00 H new ATOM 44 N CYS A 3 -1.601 -9.973 0.256 1.00 0.00 N ATOM 45 CA CYS A 3 -0.497 -8.975 0.121 1.00 0.00 C ATOM 46 C CYS A 3 0.709 -9.298 1.010 1.00 0.00 C ATOM 47 O CYS A 3 1.041 -10.442 1.244 1.00 0.00 O ATOM 48 CB CYS A 3 -1.148 -7.624 0.443 1.00 0.00 C ATOM 49 SG CYS A 3 -2.526 -7.164 -0.640 1.00 0.00 S ATOM 0 H CYS A 3 -1.805 -10.288 1.205 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.069 -8.977 -0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.506 -7.646 1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.386 -6.847 0.387 1.00 0.00 H new ATOM 54 N ASN A 4 1.357 -8.271 1.466 1.00 0.00 N ATOM 55 CA ASN A 4 2.542 -8.439 2.351 1.00 0.00 C ATOM 56 C ASN A 4 2.650 -7.142 3.145 1.00 0.00 C ATOM 57 O ASN A 4 2.161 -6.116 2.722 1.00 0.00 O ATOM 58 CB ASN A 4 3.756 -8.640 1.492 1.00 0.00 C ATOM 59 CG ASN A 4 4.093 -7.322 0.818 1.00 0.00 C ATOM 60 OD1 ASN A 4 3.225 -6.823 -0.015 1.00 0.00 O flip ATOM 61 ND2 ASN A 4 5.137 -6.743 1.040 1.00 0.00 N flip ATOM 0 H ASN A 4 1.113 -7.302 1.261 1.00 0.00 H new ATOM 0 HA ASN A 4 2.456 -9.296 3.019 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.596 -8.982 2.097 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.568 -9.410 0.744 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.812 -7.140 1.694 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.339 -5.859 0.573 1.00 0.00 H new ATOM 68 N GLN A 5 3.292 -7.227 4.271 1.00 0.00 N ATOM 69 CA GLN A 5 3.455 -6.035 5.147 1.00 0.00 C ATOM 70 C GLN A 5 4.559 -5.024 4.823 1.00 0.00 C ATOM 71 O GLN A 5 5.247 -5.093 3.825 1.00 0.00 O ATOM 72 CB GLN A 5 3.645 -6.557 6.588 1.00 0.00 C ATOM 73 CG GLN A 5 4.732 -7.648 6.669 1.00 0.00 C ATOM 74 CD GLN A 5 6.040 -7.164 6.041 1.00 0.00 C ATOM 75 OE1 GLN A 5 6.467 -7.661 5.018 1.00 0.00 O ATOM 76 NE2 GLN A 5 6.705 -6.199 6.615 1.00 0.00 N ATOM 0 H GLN A 5 3.717 -8.082 4.628 1.00 0.00 H new ATOM 0 HA GLN A 5 2.552 -5.446 4.984 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.915 -5.727 7.241 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.701 -6.958 6.956 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.903 -7.920 7.711 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.389 -8.547 6.157 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.352 -5.777 7.474 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.578 -5.866 6.205 1.00 0.00 H new ATOM 85 N LEU A 6 4.645 -4.103 5.747 1.00 0.00 N ATOM 86 CA LEU A 6 5.627 -2.987 5.721 1.00 0.00 C ATOM 87 C LEU A 6 6.226 -3.107 7.131 1.00 0.00 C ATOM 88 O LEU A 6 7.420 -3.252 7.307 1.00 0.00 O ATOM 89 CB LEU A 6 4.875 -1.666 5.546 1.00 0.00 C ATOM 90 CG LEU A 6 5.791 -0.472 5.169 1.00 0.00 C ATOM 91 CD1 LEU A 6 4.989 0.816 5.373 1.00 0.00 C ATOM 92 CD2 LEU A 6 7.081 -0.398 5.992 1.00 0.00 C ATOM 0 H LEU A 6 4.035 -4.084 6.564 1.00 0.00 H new ATOM 0 HA LEU A 6 6.368 -3.021 4.923 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.117 -1.789 4.772 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.350 -1.432 6.472 1.00 0.00 H new ATOM 0 HG LEU A 6 6.100 -0.608 4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.608 1.675 5.115 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.106 0.800 4.734 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.680 0.891 6.416 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.669 0.462 5.671 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.833 -0.294 7.048 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.660 -1.309 5.843 1.00 0.00 H new ATOM 104 N ILE A 7 5.339 -3.044 8.091 1.00 0.00 N ATOM 105 CA ILE A 7 5.732 -3.147 9.527 1.00 0.00 C ATOM 106 C ILE A 7 5.241 -4.550 9.998 1.00 0.00 C ATOM 107 O ILE A 7 5.315 -5.425 9.160 1.00 0.00 O ATOM 108 CB ILE A 7 5.081 -1.896 10.220 1.00 0.00 C ATOM 109 CG1 ILE A 7 3.567 -1.879 10.012 1.00 0.00 C ATOM 110 CG2 ILE A 7 5.663 -0.651 9.538 1.00 0.00 C ATOM 111 CD1 ILE A 7 2.923 -0.777 10.862 1.00 0.00 C ATOM 0 H ILE A 7 4.338 -2.923 7.935 1.00 0.00 H new ATOM 0 HA ILE A 7 6.796 -3.110 9.762 1.00 0.00 H new ATOM 0 HB ILE A 7 5.287 -1.924 11.290 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.340 -1.714 8.959 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.146 -2.848 10.281 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.236 0.244 9.990 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.746 -0.640 9.663 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.421 -0.672 8.475 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.845 -0.778 10.703 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.134 -0.960 11.916 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.332 0.191 10.573 1.00 0.00 H new ATOM 123 N PRO A 8 4.781 -4.816 11.209 1.00 0.00 N ATOM 124 CA PRO A 8 4.322 -6.185 11.611 1.00 0.00 C ATOM 125 C PRO A 8 3.594 -7.050 10.549 1.00 0.00 C ATOM 126 O PRO A 8 2.992 -6.536 9.631 1.00 0.00 O ATOM 127 CB PRO A 8 3.459 -5.917 12.830 1.00 0.00 C ATOM 128 CG PRO A 8 4.251 -4.801 13.522 1.00 0.00 C ATOM 129 CD PRO A 8 4.645 -3.873 12.358 1.00 0.00 C ATOM 0 HA PRO A 8 5.192 -6.818 11.789 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.452 -5.599 12.559 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.355 -6.799 13.462 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.647 -4.280 14.265 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.127 -5.191 14.040 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.884 -3.115 12.171 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.577 -3.346 12.560 1.00 0.00 H new ATOM 137 N PRO A 9 3.670 -8.351 10.708 1.00 0.00 N ATOM 138 CA PRO A 9 3.041 -9.342 9.791 1.00 0.00 C ATOM 139 C PRO A 9 1.626 -9.081 9.263 1.00 0.00 C ATOM 140 O PRO A 9 0.659 -9.101 9.996 1.00 0.00 O ATOM 141 CB PRO A 9 3.105 -10.652 10.561 1.00 0.00 C ATOM 142 CG PRO A 9 4.419 -10.505 11.342 1.00 0.00 C ATOM 143 CD PRO A 9 4.390 -9.038 11.820 1.00 0.00 C ATOM 0 HA PRO A 9 3.595 -9.311 8.853 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.249 -10.777 11.224 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.121 -11.515 9.896 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.468 -11.200 12.181 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.285 -10.705 10.712 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.866 -8.931 12.770 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.394 -8.637 11.962 1.00 0.00 H new ATOM 151 N PHE A 10 1.579 -8.846 7.981 1.00 0.00 N ATOM 152 CA PHE A 10 0.299 -8.580 7.259 1.00 0.00 C ATOM 153 C PHE A 10 0.644 -9.233 5.928 1.00 0.00 C ATOM 154 O PHE A 10 1.615 -8.844 5.315 1.00 0.00 O ATOM 155 CB PHE A 10 0.027 -7.099 6.952 1.00 0.00 C ATOM 156 CG PHE A 10 0.328 -6.161 8.117 1.00 0.00 C ATOM 157 CD1 PHE A 10 -0.176 -6.358 9.387 1.00 0.00 C ATOM 158 CD2 PHE A 10 1.142 -5.076 7.877 1.00 0.00 C ATOM 159 CE1 PHE A 10 0.137 -5.475 10.401 1.00 0.00 C ATOM 160 CE2 PHE A 10 1.457 -4.197 8.878 1.00 0.00 C ATOM 161 CZ PHE A 10 0.954 -4.393 10.149 1.00 0.00 C ATOM 0 H PHE A 10 2.404 -8.827 7.382 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.568 -8.921 7.824 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.628 -6.800 6.093 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.018 -6.983 6.666 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.816 -7.204 9.588 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.537 -4.916 6.885 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.259 -5.632 11.394 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.098 -3.352 8.674 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.199 -3.702 10.942 1.00 0.00 H new ATOM 171 N TRP A 11 -0.104 -10.199 5.485 1.00 0.00 N ATOM 172 CA TRP A 11 0.264 -10.815 4.186 1.00 0.00 C ATOM 173 C TRP A 11 -0.849 -11.493 3.433 1.00 0.00 C ATOM 174 O TRP A 11 -0.889 -11.658 2.236 1.00 0.00 O ATOM 175 CB TRP A 11 1.302 -11.818 4.460 1.00 0.00 C ATOM 176 CG TRP A 11 0.603 -12.907 5.255 1.00 0.00 C ATOM 177 CD1 TRP A 11 0.462 -12.908 6.590 1.00 0.00 C ATOM 178 CD2 TRP A 11 -0.033 -13.971 4.738 1.00 0.00 C ATOM 179 NE1 TRP A 11 -0.271 -13.990 6.801 1.00 0.00 N ATOM 180 CE2 TRP A 11 -0.630 -14.706 5.734 1.00 0.00 C ATOM 181 CE3 TRP A 11 -0.143 -14.336 3.415 1.00 0.00 C ATOM 182 CZ2 TRP A 11 -1.366 -15.829 5.371 1.00 0.00 C ATOM 183 CZ3 TRP A 11 -0.867 -15.442 3.070 1.00 0.00 C ATOM 184 CH2 TRP A 11 -1.480 -16.187 4.032 1.00 0.00 C ATOM 0 H TRP A 11 -0.929 -10.580 5.948 1.00 0.00 H new ATOM 0 HA TRP A 11 0.585 -9.994 3.544 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.722 -12.213 3.535 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.128 -11.386 5.025 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.849 -12.203 7.311 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.550 -14.266 7.743 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.343 -13.748 2.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.850 -16.424 6.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.954 -15.727 2.032 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.056 -17.057 3.754 1.00 0.00 H new ATOM 195 N LYS A 12 -1.710 -11.858 4.287 1.00 0.00 N ATOM 196 CA LYS A 12 -2.964 -12.580 3.959 1.00 0.00 C ATOM 197 C LYS A 12 -3.909 -11.956 2.935 1.00 0.00 C ATOM 198 O LYS A 12 -3.744 -10.843 2.470 1.00 0.00 O ATOM 199 CB LYS A 12 -3.688 -12.829 5.308 1.00 0.00 C ATOM 200 CG LYS A 12 -3.681 -11.582 6.236 1.00 0.00 C ATOM 201 CD LYS A 12 -4.440 -10.390 5.640 1.00 0.00 C ATOM 202 CE LYS A 12 -5.918 -10.755 5.494 1.00 0.00 C ATOM 203 NZ LYS A 12 -6.646 -9.650 4.816 1.00 0.00 N ATOM 0 H LYS A 12 -1.602 -11.678 5.285 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.666 -13.490 3.439 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.719 -13.125 5.112 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.210 -13.662 5.823 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.126 -11.847 7.195 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.650 -11.288 6.433 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.331 -9.516 6.283 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.021 -10.126 4.669 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.019 -11.676 4.919 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.354 -10.942 6.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.610 -9.961 4.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.692 -8.825 5.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.146 -9.389 3.942 1.00 0.00 H new ATOM 217 N THR A 13 -4.876 -12.782 2.630 1.00 0.00 N ATOM 218 CA THR A 13 -5.949 -12.455 1.654 1.00 0.00 C ATOM 219 C THR A 13 -7.048 -11.539 2.178 1.00 0.00 C ATOM 220 O THR A 13 -7.675 -11.811 3.182 1.00 0.00 O ATOM 221 CB THR A 13 -6.541 -13.786 1.175 1.00 0.00 C ATOM 222 OG1 THR A 13 -5.707 -14.187 0.100 1.00 0.00 O ATOM 223 CG2 THR A 13 -7.913 -13.575 0.521 1.00 0.00 C ATOM 0 H THR A 13 -4.965 -13.712 3.040 1.00 0.00 H new ATOM 0 HA THR A 13 -5.495 -11.883 0.845 1.00 0.00 H new ATOM 0 HB THR A 13 -6.618 -14.480 2.012 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.026 -15.041 -0.261 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.310 -14.535 0.190 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.596 -13.129 1.244 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.809 -12.911 -0.337 1.00 0.00 H new ATOM 231 N CYS A 14 -7.247 -10.466 1.460 1.00 0.00 N ATOM 232 CA CYS A 14 -8.300 -9.492 1.877 1.00 0.00 C ATOM 233 C CYS A 14 -9.624 -9.790 1.153 1.00 0.00 C ATOM 234 O CYS A 14 -9.625 -10.414 0.111 1.00 0.00 O ATOM 235 CB CYS A 14 -7.767 -8.075 1.578 1.00 0.00 C ATOM 236 SG CYS A 14 -6.623 -7.450 2.840 1.00 0.00 S ATOM 0 H CYS A 14 -6.734 -10.223 0.613 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.514 -9.574 2.943 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.261 -8.082 0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.610 -7.389 1.492 1.00 0.00 H new ATOM 241 N PRO A 15 -10.720 -9.341 1.717 1.00 0.00 N ATOM 242 CA PRO A 15 -12.080 -9.555 1.149 1.00 0.00 C ATOM 243 C PRO A 15 -12.398 -8.965 -0.228 1.00 0.00 C ATOM 244 O PRO A 15 -11.747 -8.061 -0.715 1.00 0.00 O ATOM 245 CB PRO A 15 -13.013 -9.027 2.241 1.00 0.00 C ATOM 246 CG PRO A 15 -12.170 -7.935 2.920 1.00 0.00 C ATOM 247 CD PRO A 15 -10.768 -8.562 2.986 1.00 0.00 C ATOM 0 HA PRO A 15 -12.196 -10.613 0.912 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.935 -8.623 1.823 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -13.298 -9.811 2.942 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -12.170 -7.010 2.344 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -12.550 -7.692 3.913 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.984 -7.806 3.031 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -10.647 -9.200 3.862 1.00 0.00 H new ATOM 255 N LYS A 16 -13.433 -9.549 -0.777 1.00 0.00 N ATOM 256 CA LYS A 16 -13.972 -9.180 -2.121 1.00 0.00 C ATOM 257 C LYS A 16 -13.979 -7.678 -2.375 1.00 0.00 C ATOM 258 O LYS A 16 -14.511 -6.907 -1.602 1.00 0.00 O ATOM 259 CB LYS A 16 -15.394 -9.733 -2.227 1.00 0.00 C ATOM 260 CG LYS A 16 -15.961 -9.422 -3.625 1.00 0.00 C ATOM 261 CD LYS A 16 -17.395 -9.964 -3.749 1.00 0.00 C ATOM 262 CE LYS A 16 -17.398 -11.497 -3.662 1.00 0.00 C ATOM 263 NZ LYS A 16 -18.780 -12.008 -3.874 1.00 0.00 N ATOM 0 H LYS A 16 -13.950 -10.303 -0.324 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.317 -9.611 -2.878 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.391 -10.809 -2.055 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -16.027 -9.289 -1.459 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.955 -8.346 -3.797 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -15.328 -9.870 -4.390 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -18.018 -9.547 -2.957 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -17.830 -9.646 -4.697 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -16.726 -11.915 -4.412 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.027 -11.817 -2.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -18.779 -13.046 -3.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -19.410 -11.620 -3.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -19.118 -11.715 -4.813 1.00 0.00 H new ATOM 277 N GLY A 17 -13.376 -7.313 -3.473 1.00 0.00 N ATOM 278 CA GLY A 17 -13.304 -5.877 -3.851 1.00 0.00 C ATOM 279 C GLY A 17 -12.069 -5.257 -3.214 1.00 0.00 C ATOM 280 O GLY A 17 -11.289 -4.598 -3.872 1.00 0.00 O ATOM 0 H GLY A 17 -12.928 -7.954 -4.128 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.259 -5.775 -4.935 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -14.201 -5.355 -3.518 1.00 0.00 H new ATOM 284 N LYS A 18 -11.916 -5.490 -1.939 1.00 0.00 N ATOM 285 CA LYS A 18 -10.761 -4.942 -1.213 1.00 0.00 C ATOM 286 C LYS A 18 -9.544 -5.849 -1.351 1.00 0.00 C ATOM 287 O LYS A 18 -8.715 -5.952 -0.470 1.00 0.00 O ATOM 288 CB LYS A 18 -11.146 -4.801 0.247 1.00 0.00 C ATOM 289 CG LYS A 18 -12.284 -3.790 0.352 1.00 0.00 C ATOM 290 CD LYS A 18 -13.623 -4.318 -0.139 1.00 0.00 C ATOM 291 CE LYS A 18 -14.746 -3.375 0.301 1.00 0.00 C ATOM 292 NZ LYS A 18 -14.840 -3.334 1.789 1.00 0.00 N ATOM 0 H LYS A 18 -12.557 -6.045 -1.372 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.494 -3.972 -1.632 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.457 -5.764 0.652 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.290 -4.470 0.834 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.386 -3.479 1.392 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.022 -2.901 -0.222 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.614 -4.405 -1.225 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.798 -5.317 0.259 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.560 -2.373 -0.085 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -15.695 -3.708 -0.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.809 -3.082 2.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.599 -4.268 2.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.177 -2.624 2.159 1.00 0.00 H new ATOM 306 N ASN A 19 -9.484 -6.477 -2.488 1.00 0.00 N ATOM 307 CA ASN A 19 -8.367 -7.402 -2.799 1.00 0.00 C ATOM 308 C ASN A 19 -7.155 -6.635 -3.313 1.00 0.00 C ATOM 309 O ASN A 19 -6.248 -7.211 -3.875 1.00 0.00 O ATOM 310 CB ASN A 19 -8.861 -8.388 -3.844 1.00 0.00 C ATOM 311 CG ASN A 19 -9.693 -9.454 -3.140 1.00 0.00 C ATOM 312 OD1 ASN A 19 -10.980 -9.283 -3.044 1.00 0.00 O flip ATOM 313 ND2 ASN A 19 -9.178 -10.449 -2.670 1.00 0.00 N flip ATOM 0 H ASN A 19 -10.178 -6.385 -3.230 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.055 -7.930 -1.898 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.459 -7.875 -4.597 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.019 -8.845 -4.363 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.170 -10.585 -2.744 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.754 -11.148 -2.201 1.00 0.00 H new ATOM 320 N LEU A 20 -7.166 -5.348 -3.106 1.00 0.00 N ATOM 321 CA LEU A 20 -6.024 -4.525 -3.575 1.00 0.00 C ATOM 322 C LEU A 20 -5.245 -4.033 -2.362 1.00 0.00 C ATOM 323 O LEU A 20 -5.727 -4.152 -1.255 1.00 0.00 O ATOM 324 CB LEU A 20 -6.599 -3.365 -4.398 1.00 0.00 C ATOM 325 CG LEU A 20 -7.146 -3.930 -5.729 1.00 0.00 C ATOM 326 CD1 LEU A 20 -8.622 -4.335 -5.609 1.00 0.00 C ATOM 327 CD2 LEU A 20 -6.978 -2.888 -6.836 1.00 0.00 C ATOM 0 H LEU A 20 -7.912 -4.836 -2.635 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.337 -5.094 -4.200 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.394 -2.865 -3.844 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.828 -2.619 -4.592 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.576 -4.826 -5.975 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.970 -4.727 -6.564 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.728 -5.102 -4.842 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.217 -3.464 -5.336 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.364 -3.288 -7.774 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.529 -1.985 -6.572 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.921 -2.647 -6.952 1.00 0.00 H new ATOM 339 N CYS A 21 -4.068 -3.511 -2.592 1.00 0.00 N ATOM 340 CA CYS A 21 -3.240 -2.999 -1.460 1.00 0.00 C ATOM 341 C CYS A 21 -2.338 -1.841 -1.881 1.00 0.00 C ATOM 342 O CYS A 21 -2.297 -1.474 -3.038 1.00 0.00 O ATOM 343 CB CYS A 21 -2.368 -4.121 -0.894 1.00 0.00 C ATOM 344 SG CYS A 21 -3.189 -5.402 0.087 1.00 0.00 S ATOM 0 H CYS A 21 -3.645 -3.417 -3.515 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.933 -2.635 -0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.863 -4.608 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.595 -3.666 -0.275 1.00 0.00 H new ATOM 349 N TYR A 22 -1.632 -1.293 -0.926 1.00 0.00 N ATOM 350 CA TYR A 22 -0.726 -0.151 -1.244 1.00 0.00 C ATOM 351 C TYR A 22 0.357 0.023 -0.197 1.00 0.00 C ATOM 352 O TYR A 22 0.399 -0.657 0.805 1.00 0.00 O ATOM 353 CB TYR A 22 -1.453 1.169 -1.257 1.00 0.00 C ATOM 354 CG TYR A 22 -1.919 1.412 0.174 1.00 0.00 C ATOM 355 CD1 TYR A 22 -3.063 0.802 0.594 1.00 0.00 C ATOM 356 CD2 TYR A 22 -1.231 2.221 1.053 1.00 0.00 C ATOM 357 CE1 TYR A 22 -3.542 0.983 1.868 1.00 0.00 C ATOM 358 CE2 TYR A 22 -1.700 2.408 2.337 1.00 0.00 C ATOM 359 CZ TYR A 22 -2.861 1.790 2.755 1.00 0.00 C ATOM 360 OH TYR A 22 -3.329 1.972 4.039 1.00 0.00 O ATOM 0 H TYR A 22 -1.643 -1.584 0.052 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.315 -0.397 -2.223 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.797 1.971 -1.594 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.300 1.140 -1.943 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.604 0.163 -0.089 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.322 2.710 0.735 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.454 0.493 2.176 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.155 3.043 3.020 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.724 2.570 4.526 1.00 0.00 H new ATOM 370 N LYS A 23 1.190 0.975 -0.504 1.00 0.00 N ATOM 371 CA LYS A 23 2.327 1.341 0.371 1.00 0.00 C ATOM 372 C LYS A 23 2.539 2.823 0.064 1.00 0.00 C ATOM 373 O LYS A 23 3.037 3.172 -0.988 1.00 0.00 O ATOM 374 CB LYS A 23 3.566 0.529 -0.006 1.00 0.00 C ATOM 375 CG LYS A 23 4.676 0.866 1.007 1.00 0.00 C ATOM 376 CD LYS A 23 5.993 0.167 0.621 1.00 0.00 C ATOM 377 CE LYS A 23 5.821 -1.351 0.584 1.00 0.00 C ATOM 378 NZ LYS A 23 5.323 -1.853 1.897 1.00 0.00 N ATOM 0 H LYS A 23 1.123 1.531 -1.356 1.00 0.00 H new ATOM 0 HA LYS A 23 2.142 1.146 1.427 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.344 -0.538 0.012 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.887 0.771 -1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.828 1.945 1.043 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.371 0.553 2.006 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.324 0.522 -0.355 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.771 0.430 1.337 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.121 -1.624 -0.206 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.773 -1.825 0.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.010 -2.525 2.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.202 -1.054 2.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.409 -2.331 1.762 1.00 0.00 H new ATOM 392 N MET A 24 2.157 3.673 0.979 1.00 0.00 N ATOM 393 CA MET A 24 2.351 5.120 0.698 1.00 0.00 C ATOM 394 C MET A 24 3.732 5.560 1.152 1.00 0.00 C ATOM 395 O MET A 24 4.024 5.591 2.331 1.00 0.00 O ATOM 396 CB MET A 24 1.312 5.975 1.444 1.00 0.00 C ATOM 397 CG MET A 24 -0.106 5.568 1.039 1.00 0.00 C ATOM 398 SD MET A 24 -1.467 6.663 1.520 1.00 0.00 S ATOM 399 CE MET A 24 -2.037 5.782 2.994 1.00 0.00 C ATOM 0 H MET A 24 1.734 3.439 1.877 1.00 0.00 H new ATOM 0 HA MET A 24 2.237 5.261 -0.377 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.438 5.855 2.520 1.00 0.00 H new ATOM 0 HB3 MET A 24 1.472 7.030 1.220 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.128 5.463 -0.046 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.305 4.582 1.459 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.261 6.500 3.783 1.00 0.00 H new ATOM 0 HE2 MET A 24 -2.936 5.214 2.754 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.258 5.100 3.334 1.00 0.00 H new ATOM 409 N THR A 25 4.541 5.880 0.179 1.00 0.00 N ATOM 410 CA THR A 25 5.923 6.335 0.474 1.00 0.00 C ATOM 411 C THR A 25 5.870 7.856 0.522 1.00 0.00 C ATOM 412 O THR A 25 4.992 8.438 -0.077 1.00 0.00 O ATOM 413 CB THR A 25 6.851 5.863 -0.632 1.00 0.00 C ATOM 414 OG1 THR A 25 6.291 6.396 -1.820 1.00 0.00 O ATOM 415 CG2 THR A 25 6.764 4.345 -0.808 1.00 0.00 C ATOM 0 H THR A 25 4.300 5.845 -0.811 1.00 0.00 H new ATOM 0 HA THR A 25 6.296 5.933 1.416 1.00 0.00 H new ATOM 0 HB THR A 25 7.878 6.158 -0.415 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.841 6.133 -2.587 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.438 4.032 -1.606 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.050 3.854 0.122 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.742 4.067 -1.066 1.00 0.00 H new ATOM 423 N MET A 26 6.789 8.471 1.214 1.00 0.00 N ATOM 424 CA MET A 26 6.765 9.958 1.293 1.00 0.00 C ATOM 425 C MET A 26 7.648 10.632 0.260 1.00 0.00 C ATOM 426 O MET A 26 8.761 10.199 0.018 1.00 0.00 O ATOM 427 CB MET A 26 7.219 10.407 2.677 1.00 0.00 C ATOM 428 CG MET A 26 6.223 9.897 3.718 1.00 0.00 C ATOM 429 SD MET A 26 6.457 10.458 5.423 1.00 0.00 S ATOM 430 CE MET A 26 7.811 9.341 5.864 1.00 0.00 C ATOM 0 H MET A 26 7.547 8.015 1.722 1.00 0.00 H new ATOM 0 HA MET A 26 5.736 10.256 1.093 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.216 10.021 2.890 1.00 0.00 H new ATOM 0 HB3 MET A 26 7.282 11.494 2.718 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.222 10.188 3.400 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.255 8.807 3.712 1.00 0.00 H new ATOM 0 HE1 MET A 26 7.757 9.106 6.927 1.00 0.00 H new ATOM 0 HE2 MET A 26 7.727 8.421 5.285 1.00 0.00 H new ATOM 0 HE3 MET A 26 8.765 9.822 5.646 1.00 0.00 H new ATOM 440 N ARG A 27 7.054 11.670 -0.281 1.00 0.00 N ATOM 441 CA ARG A 27 7.660 12.538 -1.323 1.00 0.00 C ATOM 442 C ARG A 27 8.618 13.542 -0.688 1.00 0.00 C ATOM 443 O ARG A 27 9.552 13.985 -1.327 1.00 0.00 O ATOM 444 CB ARG A 27 6.567 13.320 -2.055 1.00 0.00 C ATOM 445 CG ARG A 27 5.547 12.396 -2.742 1.00 0.00 C ATOM 446 CD ARG A 27 6.066 11.960 -4.116 1.00 0.00 C ATOM 447 NE ARG A 27 7.153 10.959 -3.939 1.00 0.00 N ATOM 448 CZ ARG A 27 7.744 10.453 -4.987 1.00 0.00 C ATOM 449 NH1 ARG A 27 7.376 10.832 -6.181 1.00 0.00 N ATOM 450 NH2 ARG A 27 8.692 9.578 -4.804 1.00 0.00 N ATOM 0 H ARG A 27 6.112 11.960 -0.018 1.00 0.00 H new ATOM 0 HA ARG A 27 8.200 11.899 -2.022 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.049 13.966 -1.346 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.026 13.969 -2.801 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.363 11.520 -2.120 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.594 12.914 -2.853 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.255 11.532 -4.704 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.438 12.824 -4.667 1.00 0.00 H new ATOM 0 HE ARG A 27 7.435 10.670 -3.002 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.631 11.520 -6.291 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.834 10.440 -7.004 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.957 9.303 -3.858 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.169 9.168 -5.607 1.00 0.00 H new ATOM 464 N ALA A 28 8.358 13.884 0.548 1.00 0.00 N ATOM 465 CA ALA A 28 9.246 14.856 1.243 1.00 0.00 C ATOM 466 C ALA A 28 10.633 14.231 1.216 1.00 0.00 C ATOM 467 O ALA A 28 11.626 14.856 0.903 1.00 0.00 O ATOM 468 CB ALA A 28 8.775 15.036 2.683 1.00 0.00 C ATOM 0 H ALA A 28 7.575 13.534 1.100 1.00 0.00 H new ATOM 0 HA ALA A 28 9.239 15.836 0.767 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.425 15.748 3.192 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.752 15.412 2.687 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.811 14.077 3.200 1.00 0.00 H new ATOM 474 N ALA A 29 10.617 12.976 1.559 1.00 0.00 N ATOM 475 CA ALA A 29 11.849 12.157 1.597 1.00 0.00 C ATOM 476 C ALA A 29 11.805 11.554 0.185 1.00 0.00 C ATOM 477 O ALA A 29 10.841 11.804 -0.505 1.00 0.00 O ATOM 478 CB ALA A 29 11.654 11.145 2.719 1.00 0.00 C ATOM 0 H ALA A 29 9.771 12.471 1.823 1.00 0.00 H new ATOM 0 HA ALA A 29 12.804 12.643 1.798 1.00 0.00 H new ATOM 0 HB1 ALA A 29 12.537 10.510 2.794 1.00 0.00 H new ATOM 0 HB2 ALA A 29 11.505 11.671 3.662 1.00 0.00 H new ATOM 0 HB3 ALA A 29 10.781 10.529 2.505 1.00 0.00 H new ATOM 484 N PRO A 30 12.770 10.801 -0.263 1.00 0.00 N ATOM 485 CA PRO A 30 12.688 10.240 -1.632 1.00 0.00 C ATOM 486 C PRO A 30 11.438 9.372 -1.809 1.00 0.00 C ATOM 487 O PRO A 30 10.584 9.683 -2.613 1.00 0.00 O ATOM 488 CB PRO A 30 14.015 9.490 -1.798 1.00 0.00 C ATOM 489 CG PRO A 30 14.443 9.167 -0.347 1.00 0.00 C ATOM 490 CD PRO A 30 14.006 10.406 0.457 1.00 0.00 C ATOM 0 HA PRO A 30 12.571 10.993 -2.411 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.890 8.583 -2.389 1.00 0.00 H new ATOM 0 HB3 PRO A 30 14.759 10.102 -2.307 1.00 0.00 H new ATOM 0 HG2 PRO A 30 13.958 8.262 0.020 1.00 0.00 H new ATOM 0 HG3 PRO A 30 15.518 9.004 -0.275 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.814 10.170 1.504 1.00 0.00 H new ATOM 0 HD3 PRO A 30 14.760 11.193 0.441 1.00 0.00 H new ATOM 498 N MET A 31 11.365 8.319 -1.045 1.00 0.00 N ATOM 499 CA MET A 31 10.206 7.384 -1.112 1.00 0.00 C ATOM 500 C MET A 31 10.188 6.656 0.221 1.00 0.00 C ATOM 501 O MET A 31 10.421 5.466 0.271 1.00 0.00 O ATOM 502 CB MET A 31 10.380 6.332 -2.228 1.00 0.00 C ATOM 503 CG MET A 31 10.230 6.944 -3.619 1.00 0.00 C ATOM 504 SD MET A 31 10.315 5.814 -5.030 1.00 0.00 S ATOM 505 CE MET A 31 12.087 5.995 -5.352 1.00 0.00 C ATOM 0 H MET A 31 12.076 8.061 -0.361 1.00 0.00 H new ATOM 0 HA MET A 31 9.291 7.940 -1.320 1.00 0.00 H new ATOM 0 HB2 MET A 31 11.363 5.869 -2.140 1.00 0.00 H new ATOM 0 HB3 MET A 31 9.642 5.541 -2.099 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.272 7.463 -3.659 1.00 0.00 H new ATOM 0 HG3 MET A 31 11.007 7.698 -3.742 1.00 0.00 H new ATOM 0 HE1 MET A 31 12.368 5.372 -6.201 1.00 0.00 H new ATOM 0 HE2 MET A 31 12.311 7.038 -5.577 1.00 0.00 H new ATOM 0 HE3 MET A 31 12.650 5.684 -4.472 1.00 0.00 H new ATOM 515 N VAL A 32 9.913 7.374 1.274 1.00 0.00 N ATOM 516 CA VAL A 32 9.895 6.669 2.600 1.00 0.00 C ATOM 517 C VAL A 32 8.534 6.015 2.915 1.00 0.00 C ATOM 518 O VAL A 32 7.571 6.715 3.150 1.00 0.00 O ATOM 519 CB VAL A 32 10.253 7.676 3.692 1.00 0.00 C ATOM 520 CG1 VAL A 32 10.125 7.004 5.070 1.00 0.00 C ATOM 521 CG2 VAL A 32 11.728 8.031 3.505 1.00 0.00 C ATOM 0 H VAL A 32 9.708 8.373 1.286 1.00 0.00 H new ATOM 0 HA VAL A 32 10.625 5.861 2.559 1.00 0.00 H new ATOM 0 HB VAL A 32 9.600 8.547 3.633 1.00 0.00 H new ATOM 0 HG11 VAL A 32 10.380 7.722 5.850 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.100 6.661 5.214 1.00 0.00 H new ATOM 0 HG13 VAL A 32 10.804 6.153 5.124 1.00 0.00 H new ATOM 0 HG21 VAL A 32 12.028 8.751 4.267 1.00 0.00 H new ATOM 0 HG22 VAL A 32 12.334 7.130 3.598 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.875 8.466 2.516 1.00 0.00 H new ATOM 531 N PRO A 33 8.468 4.704 2.937 1.00 0.00 N ATOM 532 CA PRO A 33 7.201 3.980 3.222 1.00 0.00 C ATOM 533 C PRO A 33 6.684 4.210 4.639 1.00 0.00 C ATOM 534 O PRO A 33 7.125 3.589 5.584 1.00 0.00 O ATOM 535 CB PRO A 33 7.548 2.528 2.914 1.00 0.00 C ATOM 536 CG PRO A 33 9.038 2.447 3.271 1.00 0.00 C ATOM 537 CD PRO A 33 9.597 3.760 2.705 1.00 0.00 C ATOM 0 HA PRO A 33 6.365 4.335 2.619 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.952 1.836 3.509 1.00 0.00 H new ATOM 0 HB3 PRO A 33 7.370 2.284 1.867 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.192 2.373 4.347 1.00 0.00 H new ATOM 0 HG3 PRO A 33 9.515 1.577 2.820 1.00 0.00 H new ATOM 0 HD2 PRO A 33 10.504 4.074 3.222 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.847 3.675 1.647 1.00 0.00 H new ATOM 545 N VAL A 34 5.749 5.116 4.729 1.00 0.00 N ATOM 546 CA VAL A 34 5.152 5.444 6.051 1.00 0.00 C ATOM 547 C VAL A 34 3.867 4.644 6.292 1.00 0.00 C ATOM 548 O VAL A 34 3.548 4.335 7.424 1.00 0.00 O ATOM 549 CB VAL A 34 4.876 6.967 6.092 1.00 0.00 C ATOM 550 CG1 VAL A 34 3.971 7.404 4.932 1.00 0.00 C ATOM 551 CG2 VAL A 34 4.210 7.351 7.419 1.00 0.00 C ATOM 0 H VAL A 34 5.373 5.643 3.941 1.00 0.00 H new ATOM 0 HA VAL A 34 5.846 5.172 6.846 1.00 0.00 H new ATOM 0 HB VAL A 34 5.835 7.476 5.998 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.797 8.478 4.991 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.454 7.166 3.984 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.018 6.878 4.996 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.022 8.424 7.434 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.266 6.815 7.521 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.868 7.086 8.246 1.00 0.00 H new ATOM 561 N LYS A 35 3.160 4.322 5.239 1.00 0.00 N ATOM 562 CA LYS A 35 1.893 3.542 5.412 1.00 0.00 C ATOM 563 C LYS A 35 1.799 2.372 4.435 1.00 0.00 C ATOM 564 O LYS A 35 2.542 2.291 3.478 1.00 0.00 O ATOM 565 CB LYS A 35 0.687 4.455 5.190 1.00 0.00 C ATOM 566 CG LYS A 35 0.610 5.565 6.248 1.00 0.00 C ATOM 567 CD LYS A 35 0.292 4.964 7.626 1.00 0.00 C ATOM 568 CE LYS A 35 0.207 6.096 8.655 1.00 0.00 C ATOM 569 NZ LYS A 35 -0.876 7.050 8.284 1.00 0.00 N ATOM 0 H LYS A 35 3.400 4.561 4.277 1.00 0.00 H new ATOM 0 HA LYS A 35 1.898 3.145 6.427 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.747 4.902 4.198 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.227 3.862 5.218 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.556 6.105 6.288 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.158 6.288 5.972 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.650 4.416 7.590 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.065 4.251 7.913 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.014 5.683 9.645 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.161 6.621 8.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.167 7.589 9.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.527 7.706 7.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.691 6.522 7.912 1.00 0.00 H new ATOM 583 N ARG A 36 0.866 1.505 4.729 1.00 0.00 N ATOM 584 CA ARG A 36 0.626 0.296 3.888 1.00 0.00 C ATOM 585 C ARG A 36 -0.657 -0.406 4.351 1.00 0.00 C ATOM 586 O ARG A 36 -0.927 -0.467 5.534 1.00 0.00 O ATOM 587 CB ARG A 36 1.860 -0.625 4.029 1.00 0.00 C ATOM 588 CG ARG A 36 1.610 -2.020 3.450 1.00 0.00 C ATOM 589 CD ARG A 36 1.043 -2.958 4.522 1.00 0.00 C ATOM 590 NE ARG A 36 0.650 -4.209 3.823 1.00 0.00 N ATOM 591 CZ ARG A 36 -0.285 -4.989 4.296 1.00 0.00 C ATOM 592 NH1 ARG A 36 -0.898 -4.678 5.406 1.00 0.00 N ATOM 593 NH2 ARG A 36 -0.576 -6.070 3.627 1.00 0.00 N ATOM 0 H ARG A 36 0.247 1.587 5.535 1.00 0.00 H new ATOM 0 HA ARG A 36 0.492 0.562 2.840 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.711 -0.170 3.522 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.127 -0.713 5.082 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.914 -1.953 2.614 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.541 -2.429 3.058 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.787 -3.161 5.292 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.185 -2.505 5.019 1.00 0.00 H new ATOM 0 HE ARG A 36 1.121 -4.464 2.955 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.647 -3.825 5.905 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.628 -5.288 5.774 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.079 -6.284 2.763 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.301 -6.701 3.968 1.00 0.00 H new ATOM 607 N GLY A 37 -1.428 -0.916 3.426 1.00 0.00 N ATOM 608 CA GLY A 37 -2.686 -1.610 3.846 1.00 0.00 C ATOM 609 C GLY A 37 -3.484 -2.140 2.648 1.00 0.00 C ATOM 610 O GLY A 37 -3.044 -2.031 1.521 1.00 0.00 O ATOM 0 H GLY A 37 -1.250 -0.885 2.422 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.438 -2.438 4.510 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.307 -0.919 4.417 1.00 0.00 H new ATOM 614 N CYS A 38 -4.635 -2.702 2.923 1.00 0.00 N ATOM 615 CA CYS A 38 -5.490 -3.243 1.821 1.00 0.00 C ATOM 616 C CYS A 38 -6.567 -2.243 1.405 1.00 0.00 C ATOM 617 O CYS A 38 -7.326 -1.754 2.216 1.00 0.00 O ATOM 618 CB CYS A 38 -6.205 -4.535 2.246 1.00 0.00 C ATOM 619 SG CYS A 38 -5.368 -6.119 1.986 1.00 0.00 S ATOM 0 H CYS A 38 -5.019 -2.810 3.862 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.816 -3.440 0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.433 -4.452 3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.158 -4.574 1.718 1.00 0.00 H new ATOM 624 N ILE A 39 -6.583 -1.977 0.131 1.00 0.00 N ATOM 625 CA ILE A 39 -7.563 -1.029 -0.466 1.00 0.00 C ATOM 626 C ILE A 39 -8.436 -1.779 -1.475 1.00 0.00 C ATOM 627 O ILE A 39 -8.522 -2.991 -1.471 1.00 0.00 O ATOM 628 CB ILE A 39 -6.793 0.092 -1.166 1.00 0.00 C ATOM 629 CG1 ILE A 39 -5.899 -0.557 -2.235 1.00 0.00 C ATOM 630 CG2 ILE A 39 -6.057 0.909 -0.164 1.00 0.00 C ATOM 631 CD1 ILE A 39 -4.858 0.408 -2.768 1.00 0.00 C ATOM 0 H ILE A 39 -5.937 -2.390 -0.542 1.00 0.00 H new ATOM 0 HA ILE A 39 -8.202 -0.603 0.308 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.457 0.794 -1.671 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.401 -1.429 -1.811 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.518 -0.913 -3.058 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.512 1.704 -0.673 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.765 1.347 0.539 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.354 0.275 0.376 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.249 -0.093 -3.521 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.355 1.268 -3.217 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.221 0.744 -1.950 1.00 0.00 H new ATOM 643 N ASP A 40 -9.035 -0.983 -2.312 1.00 0.00 N ATOM 644 CA ASP A 40 -9.949 -1.449 -3.387 1.00 0.00 C ATOM 645 C ASP A 40 -9.613 -0.493 -4.537 1.00 0.00 C ATOM 646 O ASP A 40 -9.350 -0.887 -5.654 1.00 0.00 O ATOM 647 CB ASP A 40 -11.389 -1.271 -2.905 1.00 0.00 C ATOM 648 CG ASP A 40 -12.369 -1.974 -3.848 1.00 0.00 C ATOM 649 OD1 ASP A 40 -12.094 -1.986 -5.037 1.00 0.00 O ATOM 650 OD2 ASP A 40 -13.347 -2.464 -3.310 1.00 0.00 O ATOM 0 H ASP A 40 -8.919 0.030 -2.291 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.842 -2.495 -3.673 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -11.493 -1.675 -1.898 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -11.630 -0.209 -2.849 1.00 0.00 H new ATOM 655 N VAL A 41 -9.647 0.764 -4.185 1.00 0.00 N ATOM 656 CA VAL A 41 -9.345 1.877 -5.135 1.00 0.00 C ATOM 657 C VAL A 41 -7.860 2.142 -5.076 1.00 0.00 C ATOM 658 O VAL A 41 -7.191 1.680 -4.177 1.00 0.00 O ATOM 659 CB VAL A 41 -9.955 3.184 -4.695 1.00 0.00 C ATOM 660 CG1 VAL A 41 -8.977 3.767 -3.578 1.00 0.00 C ATOM 661 CG2 VAL A 41 -10.027 4.199 -5.842 1.00 0.00 C ATOM 0 H VAL A 41 -9.880 1.077 -3.243 1.00 0.00 H new ATOM 0 HA VAL A 41 -9.726 1.577 -6.111 1.00 0.00 H new ATOM 0 HB VAL A 41 -10.972 3.016 -4.339 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.365 4.719 -3.216 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -8.911 3.063 -2.749 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.986 3.918 -4.005 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -10.473 5.126 -5.480 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.022 4.400 -6.213 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.637 3.793 -6.649 1.00 0.00 H new ATOM 671 N CYS A 42 -7.401 2.870 -6.052 1.00 0.00 N ATOM 672 CA CYS A 42 -5.972 3.236 -6.085 1.00 0.00 C ATOM 673 C CYS A 42 -6.088 4.730 -5.721 1.00 0.00 C ATOM 674 O CYS A 42 -6.491 5.487 -6.582 1.00 0.00 O ATOM 675 CB CYS A 42 -5.380 3.088 -7.488 1.00 0.00 C ATOM 676 SG CYS A 42 -3.669 3.650 -7.667 1.00 0.00 S ATOM 0 H CYS A 42 -7.960 3.226 -6.828 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.333 2.629 -5.444 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -5.433 2.039 -7.778 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.003 3.644 -8.188 1.00 0.00 H new ATOM 681 N PRO A 43 -5.765 5.178 -4.531 1.00 0.00 N ATOM 682 CA PRO A 43 -5.899 6.621 -4.224 1.00 0.00 C ATOM 683 C PRO A 43 -4.937 7.504 -5.014 1.00 0.00 C ATOM 684 O PRO A 43 -3.969 7.045 -5.591 1.00 0.00 O ATOM 685 CB PRO A 43 -5.702 6.693 -2.721 1.00 0.00 C ATOM 686 CG PRO A 43 -4.725 5.532 -2.454 1.00 0.00 C ATOM 687 CD PRO A 43 -5.250 4.406 -3.368 1.00 0.00 C ATOM 0 HA PRO A 43 -6.868 7.018 -4.527 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.286 7.652 -2.412 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.641 6.565 -2.182 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -3.699 5.805 -2.701 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.731 5.234 -1.405 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.461 3.710 -3.655 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.033 3.819 -2.887 1.00 0.00 H new ATOM 695 N LYS A 44 -5.252 8.769 -5.002 1.00 0.00 N ATOM 696 CA LYS A 44 -4.421 9.765 -5.733 1.00 0.00 C ATOM 697 C LYS A 44 -3.152 10.128 -4.969 1.00 0.00 C ATOM 698 O LYS A 44 -3.204 10.683 -3.890 1.00 0.00 O ATOM 699 CB LYS A 44 -5.307 11.006 -5.978 1.00 0.00 C ATOM 700 CG LYS A 44 -4.603 12.045 -6.876 1.00 0.00 C ATOM 701 CD LYS A 44 -3.756 13.020 -6.043 1.00 0.00 C ATOM 702 CE LYS A 44 -3.085 14.011 -6.992 1.00 0.00 C ATOM 703 NZ LYS A 44 -2.213 14.940 -6.219 1.00 0.00 N ATOM 0 H LYS A 44 -6.057 9.159 -4.512 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.081 9.342 -6.678 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -6.243 10.698 -6.444 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.562 11.465 -5.023 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.967 11.533 -7.598 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -5.348 12.601 -7.445 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.383 13.548 -5.325 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.005 12.476 -5.471 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.493 13.474 -7.733 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.841 14.576 -7.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -2.032 15.796 -6.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -2.687 15.203 -5.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.311 14.470 -6.003 1.00 0.00 H new ATOM 717 N SER A 45 -2.039 9.796 -5.564 1.00 0.00 N ATOM 718 CA SER A 45 -0.726 10.095 -4.928 1.00 0.00 C ATOM 719 C SER A 45 -0.599 11.608 -4.736 1.00 0.00 C ATOM 720 O SER A 45 -0.575 12.356 -5.693 1.00 0.00 O ATOM 721 CB SER A 45 0.378 9.581 -5.842 1.00 0.00 C ATOM 722 OG SER A 45 0.117 8.187 -5.920 1.00 0.00 O ATOM 0 H SER A 45 -1.983 9.328 -6.468 1.00 0.00 H new ATOM 0 HA SER A 45 -0.647 9.609 -3.955 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.339 10.053 -6.824 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.367 9.782 -5.430 1.00 0.00 H new ATOM 0 HG SER A 45 0.785 7.761 -6.497 1.00 0.00 H new ATOM 728 N SER A 46 -0.518 12.026 -3.503 1.00 0.00 N ATOM 729 CA SER A 46 -0.398 13.486 -3.236 1.00 0.00 C ATOM 730 C SER A 46 1.024 14.000 -3.467 1.00 0.00 C ATOM 731 O SER A 46 1.982 13.255 -3.463 1.00 0.00 O ATOM 732 CB SER A 46 -0.814 13.752 -1.791 1.00 0.00 C ATOM 733 OG SER A 46 0.081 12.957 -1.030 1.00 0.00 O ATOM 0 H SER A 46 -0.530 11.427 -2.677 1.00 0.00 H new ATOM 0 HA SER A 46 -1.049 14.017 -3.931 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.726 14.808 -1.537 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.851 13.467 -1.614 1.00 0.00 H new ATOM 0 HG SER A 46 0.601 12.384 -1.631 1.00 0.00 H new ATOM 739 N LEU A 47 1.110 15.286 -3.666 1.00 0.00 N ATOM 740 CA LEU A 47 2.433 15.928 -3.908 1.00 0.00 C ATOM 741 C LEU A 47 3.376 15.614 -2.749 1.00 0.00 C ATOM 742 O LEU A 47 4.545 15.350 -2.949 1.00 0.00 O ATOM 743 CB LEU A 47 2.167 17.446 -4.060 1.00 0.00 C ATOM 744 CG LEU A 47 3.414 18.316 -4.405 1.00 0.00 C ATOM 745 CD1 LEU A 47 4.288 18.594 -3.168 1.00 0.00 C ATOM 746 CD2 LEU A 47 4.276 17.632 -5.477 1.00 0.00 C ATOM 0 H LEU A 47 0.315 15.925 -3.671 1.00 0.00 H new ATOM 0 HA LEU A 47 2.917 15.552 -4.809 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.419 17.590 -4.840 1.00 0.00 H new ATOM 0 HB3 LEU A 47 1.734 17.816 -3.131 1.00 0.00 H new ATOM 0 HG LEU A 47 3.034 19.266 -4.782 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.144 19.203 -3.457 1.00 0.00 H new ATOM 0 HD12 LEU A 47 3.701 19.126 -2.420 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.639 17.650 -2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.140 18.257 -5.702 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.614 16.664 -5.108 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.686 17.490 -6.382 1.00 0.00 H new ATOM 758 N LEU A 48 2.839 15.647 -1.563 1.00 0.00 N ATOM 759 CA LEU A 48 3.669 15.359 -0.362 1.00 0.00 C ATOM 760 C LEU A 48 3.819 13.855 -0.093 1.00 0.00 C ATOM 761 O LEU A 48 4.743 13.449 0.584 1.00 0.00 O ATOM 762 CB LEU A 48 3.005 16.076 0.818 1.00 0.00 C ATOM 763 CG LEU A 48 3.724 15.804 2.153 1.00 0.00 C ATOM 764 CD1 LEU A 48 5.165 16.326 2.099 1.00 0.00 C ATOM 765 CD2 LEU A 48 2.980 16.559 3.255 1.00 0.00 C ATOM 0 H LEU A 48 1.860 15.861 -1.373 1.00 0.00 H new ATOM 0 HA LEU A 48 4.685 15.721 -0.519 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.993 17.149 0.627 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.966 15.755 0.896 1.00 0.00 H new ATOM 0 HG LEU A 48 3.739 14.731 2.345 1.00 0.00 H new ATOM 0 HD11 LEU A 48 5.660 16.127 3.049 1.00 0.00 H new ATOM 0 HD12 LEU A 48 5.704 15.823 1.296 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.156 17.400 1.913 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.471 16.382 4.212 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.989 17.626 3.034 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.950 16.207 3.305 1.00 0.00 H new ATOM 777 N ILE A 49 2.927 13.054 -0.617 1.00 0.00 N ATOM 778 CA ILE A 49 3.049 11.584 -0.371 1.00 0.00 C ATOM 779 C ILE A 49 2.661 10.792 -1.618 1.00 0.00 C ATOM 780 O ILE A 49 1.641 11.019 -2.233 1.00 0.00 O ATOM 781 CB ILE A 49 2.124 11.106 0.756 1.00 0.00 C ATOM 782 CG1 ILE A 49 2.274 11.923 2.045 1.00 0.00 C ATOM 783 CG2 ILE A 49 2.516 9.661 1.075 1.00 0.00 C ATOM 784 CD1 ILE A 49 1.303 13.110 2.013 1.00 0.00 C ATOM 0 H ILE A 49 2.136 13.344 -1.192 1.00 0.00 H new ATOM 0 HA ILE A 49 4.090 11.414 -0.098 1.00 0.00 H new ATOM 0 HB ILE A 49 1.094 11.213 0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.069 11.295 2.912 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.299 12.280 2.145 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.881 9.280 1.875 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.389 9.045 0.185 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.558 9.628 1.393 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.409 13.691 2.929 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.529 13.742 1.154 1.00 0.00 H new ATOM 0 HD13 ILE A 49 0.280 12.741 1.933 1.00 0.00 H new ATOM 796 N LYS A 50 3.502 9.856 -1.945 1.00 0.00 N ATOM 797 CA LYS A 50 3.255 9.007 -3.142 1.00 0.00 C ATOM 798 C LYS A 50 2.485 7.765 -2.712 1.00 0.00 C ATOM 799 O LYS A 50 2.983 6.963 -1.948 1.00 0.00 O ATOM 800 CB LYS A 50 4.613 8.636 -3.745 1.00 0.00 C ATOM 801 CG LYS A 50 4.508 7.961 -5.131 1.00 0.00 C ATOM 802 CD LYS A 50 3.917 6.542 -5.039 1.00 0.00 C ATOM 803 CE LYS A 50 4.064 5.839 -6.390 1.00 0.00 C ATOM 804 NZ LYS A 50 5.504 5.670 -6.732 1.00 0.00 N ATOM 0 H LYS A 50 4.357 9.640 -1.432 1.00 0.00 H new ATOM 0 HA LYS A 50 2.663 9.534 -3.891 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.221 9.537 -3.833 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.134 7.966 -3.062 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.885 8.571 -5.785 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.497 7.913 -5.587 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.429 5.973 -4.263 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.866 6.592 -4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.575 4.866 -6.356 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.565 6.420 -7.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.614 4.865 -7.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.856 6.535 -7.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.048 5.492 -5.864 1.00 0.00 H new ATOM 818 N TYR A 51 1.289 7.636 -3.216 1.00 0.00 N ATOM 819 CA TYR A 51 0.468 6.448 -2.853 1.00 0.00 C ATOM 820 C TYR A 51 0.693 5.345 -3.878 1.00 0.00 C ATOM 821 O TYR A 51 0.244 5.451 -5.002 1.00 0.00 O ATOM 822 CB TYR A 51 -1.014 6.779 -2.863 1.00 0.00 C ATOM 823 CG TYR A 51 -1.381 7.910 -1.903 1.00 0.00 C ATOM 824 CD1 TYR A 51 -0.537 8.369 -0.909 1.00 0.00 C ATOM 825 CD2 TYR A 51 -2.618 8.490 -2.049 1.00 0.00 C ATOM 826 CE1 TYR A 51 -0.941 9.395 -0.080 1.00 0.00 C ATOM 827 CE2 TYR A 51 -3.020 9.516 -1.221 1.00 0.00 C ATOM 828 CZ TYR A 51 -2.181 9.975 -0.230 1.00 0.00 C ATOM 829 OH TYR A 51 -2.574 11.003 0.601 1.00 0.00 O ATOM 0 H TYR A 51 0.848 8.295 -3.858 1.00 0.00 H new ATOM 0 HA TYR A 51 0.768 6.133 -1.853 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -1.311 7.057 -3.874 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.581 5.887 -2.598 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.439 7.924 -0.781 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.284 8.137 -2.823 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.277 9.747 0.696 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.996 9.961 -1.350 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.476 11.296 0.355 1.00 0.00 H new ATOM 839 N MET A 52 1.378 4.311 -3.480 1.00 0.00 N ATOM 840 CA MET A 52 1.618 3.207 -4.448 1.00 0.00 C ATOM 841 C MET A 52 0.456 2.234 -4.264 1.00 0.00 C ATOM 842 O MET A 52 0.566 1.317 -3.479 1.00 0.00 O ATOM 843 CB MET A 52 2.960 2.538 -4.113 1.00 0.00 C ATOM 844 CG MET A 52 3.337 1.518 -5.200 1.00 0.00 C ATOM 845 SD MET A 52 2.251 0.096 -5.475 1.00 0.00 S ATOM 846 CE MET A 52 2.877 -0.948 -4.135 1.00 0.00 C ATOM 0 H MET A 52 1.774 4.183 -2.549 1.00 0.00 H new ATOM 0 HA MET A 52 1.669 3.552 -5.481 1.00 0.00 H new ATOM 0 HB2 MET A 52 3.740 3.295 -4.029 1.00 0.00 H new ATOM 0 HB3 MET A 52 2.894 2.040 -3.146 1.00 0.00 H new ATOM 0 HG2 MET A 52 3.421 2.057 -6.144 1.00 0.00 H new ATOM 0 HG3 MET A 52 4.329 1.135 -4.963 1.00 0.00 H new ATOM 0 HE1 MET A 52 3.441 -1.781 -4.556 1.00 0.00 H new ATOM 0 HE2 MET A 52 3.528 -0.359 -3.489 1.00 0.00 H new ATOM 0 HE3 MET A 52 2.040 -1.334 -3.553 1.00 0.00 H new ATOM 856 N CYS A 53 -0.623 2.434 -4.977 1.00 0.00 N ATOM 857 CA CYS A 53 -1.774 1.497 -4.812 1.00 0.00 C ATOM 858 C CYS A 53 -1.471 0.365 -5.781 1.00 0.00 C ATOM 859 O CYS A 53 -0.555 0.459 -6.572 1.00 0.00 O ATOM 860 CB CYS A 53 -3.091 2.122 -5.253 1.00 0.00 C ATOM 861 SG CYS A 53 -3.107 3.861 -5.739 1.00 0.00 S ATOM 0 H CYS A 53 -0.756 3.188 -5.651 1.00 0.00 H new ATOM 0 HA CYS A 53 -1.880 1.202 -3.768 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -3.467 1.540 -6.095 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.804 2.000 -4.437 1.00 0.00 H new ATOM 866 N CYS A 54 -2.246 -0.675 -5.702 1.00 0.00 N ATOM 867 CA CYS A 54 -1.994 -1.818 -6.631 1.00 0.00 C ATOM 868 C CYS A 54 -3.036 -2.903 -6.454 1.00 0.00 C ATOM 869 O CYS A 54 -3.835 -2.862 -5.543 1.00 0.00 O ATOM 870 CB CYS A 54 -0.657 -2.506 -6.377 1.00 0.00 C ATOM 871 SG CYS A 54 -0.752 -4.051 -5.436 1.00 0.00 S ATOM 0 H CYS A 54 -3.025 -0.789 -5.054 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.016 -1.375 -7.627 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -0.184 -2.712 -7.337 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -0.006 -1.814 -5.844 1.00 0.00 H new ATOM 876 N ASN A 55 -2.976 -3.851 -7.348 1.00 0.00 N ATOM 877 CA ASN A 55 -3.925 -4.992 -7.311 1.00 0.00 C ATOM 878 C ASN A 55 -3.123 -6.270 -7.104 1.00 0.00 C ATOM 879 O ASN A 55 -3.678 -7.302 -6.785 1.00 0.00 O ATOM 880 CB ASN A 55 -4.676 -5.081 -8.627 1.00 0.00 C ATOM 881 CG ASN A 55 -3.651 -5.259 -9.747 1.00 0.00 C ATOM 882 OD1 ASN A 55 -3.029 -4.317 -10.193 1.00 0.00 O ATOM 883 ND2 ASN A 55 -3.447 -6.455 -10.228 1.00 0.00 N ATOM 0 H ASN A 55 -2.300 -3.881 -8.111 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.643 -4.854 -6.502 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -5.373 -5.919 -8.612 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -5.266 -4.179 -8.791 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.767 -6.595 -10.975 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.967 -7.250 -9.856 1.00 0.00 H new ATOM 890 N THR A 56 -1.834 -6.170 -7.291 1.00 0.00 N ATOM 891 CA THR A 56 -0.988 -7.374 -7.109 1.00 0.00 C ATOM 892 C THR A 56 -0.450 -7.672 -5.739 1.00 0.00 C ATOM 893 O THR A 56 0.038 -6.851 -4.982 1.00 0.00 O ATOM 894 CB THR A 56 0.182 -7.305 -8.039 1.00 0.00 C ATOM 895 OG1 THR A 56 0.418 -5.922 -8.254 1.00 0.00 O ATOM 896 CG2 THR A 56 -0.308 -7.899 -9.312 1.00 0.00 C ATOM 0 H THR A 56 -1.340 -5.318 -7.558 1.00 0.00 H new ATOM 0 HA THR A 56 -1.688 -8.184 -7.315 1.00 0.00 H new ATOM 0 HB THR A 56 1.078 -7.807 -7.673 1.00 0.00 H new ATOM 0 HG1 THR A 56 1.181 -5.811 -8.859 1.00 0.00 H new ATOM 0 HG21 THR A 56 0.493 -7.887 -10.051 1.00 0.00 H new ATOM 0 HG22 THR A 56 -0.623 -8.927 -9.136 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.153 -7.319 -9.683 1.00 0.00 H new ATOM 904 N ASP A 57 -0.570 -8.944 -5.516 1.00 0.00 N ATOM 905 CA ASP A 57 -0.116 -9.494 -4.223 1.00 0.00 C ATOM 906 C ASP A 57 1.349 -9.113 -4.122 1.00 0.00 C ATOM 907 O ASP A 57 2.004 -8.982 -5.137 1.00 0.00 O ATOM 908 CB ASP A 57 -0.225 -11.037 -4.180 1.00 0.00 C ATOM 909 CG ASP A 57 -1.323 -11.617 -5.078 1.00 0.00 C ATOM 910 OD1 ASP A 57 -1.195 -11.510 -6.286 1.00 0.00 O ATOM 911 OD2 ASP A 57 -2.240 -12.153 -4.483 1.00 0.00 O ATOM 0 H ASP A 57 -0.961 -9.622 -6.170 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.728 -9.105 -3.409 1.00 0.00 H new ATOM 0 HB2 ASP A 57 0.733 -11.466 -4.474 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -0.411 -11.348 -3.152 1.00 0.00 H new ATOM 916 N LYS A 58 1.793 -8.950 -2.903 1.00 0.00 N ATOM 917 CA LYS A 58 3.207 -8.574 -2.584 1.00 0.00 C ATOM 918 C LYS A 58 3.675 -7.173 -2.907 1.00 0.00 C ATOM 919 O LYS A 58 4.612 -6.667 -2.322 1.00 0.00 O ATOM 920 CB LYS A 58 4.112 -9.494 -3.292 1.00 0.00 C ATOM 921 CG LYS A 58 3.693 -10.925 -2.933 1.00 0.00 C ATOM 922 CD LYS A 58 4.500 -11.907 -3.780 1.00 0.00 C ATOM 923 CE LYS A 58 4.068 -13.327 -3.412 1.00 0.00 C ATOM 924 NZ LYS A 58 4.840 -14.315 -4.218 1.00 0.00 N ATOM 0 H LYS A 58 1.206 -9.068 -2.077 1.00 0.00 H new ATOM 0 HA LYS A 58 3.231 -8.635 -1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.052 -9.336 -4.369 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.147 -9.313 -3.000 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.865 -11.113 -1.873 1.00 0.00 H new ATOM 0 HG3 LYS A 58 2.627 -11.061 -3.112 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.331 -11.722 -4.841 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.567 -11.776 -3.600 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.233 -13.503 -2.349 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.000 -13.451 -3.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.542 -15.279 -3.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.661 -14.153 -5.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.856 -14.204 -4.024 1.00 0.00 H new ATOM 938 N CYS A 59 2.991 -6.612 -3.844 1.00 0.00 N ATOM 939 CA CYS A 59 3.325 -5.219 -4.294 1.00 0.00 C ATOM 940 C CYS A 59 3.650 -4.271 -3.134 1.00 0.00 C ATOM 941 O CYS A 59 4.640 -3.570 -3.168 1.00 0.00 O ATOM 942 CB CYS A 59 2.168 -4.581 -5.057 1.00 0.00 C ATOM 943 SG CYS A 59 0.760 -3.955 -4.106 1.00 0.00 S ATOM 0 H CYS A 59 2.207 -7.047 -4.331 1.00 0.00 H new ATOM 0 HA CYS A 59 4.202 -5.343 -4.929 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.570 -3.753 -5.641 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.790 -5.317 -5.766 1.00 0.00 H new ATOM 948 N ASN A 60 2.812 -4.271 -2.134 1.00 0.00 N ATOM 949 CA ASN A 60 3.061 -3.370 -0.972 1.00 0.00 C ATOM 950 C ASN A 60 4.000 -4.000 0.067 1.00 0.00 C ATOM 951 O ASN A 60 3.596 -4.116 1.212 1.00 0.00 O ATOM 952 CB ASN A 60 1.710 -3.023 -0.333 1.00 0.00 C ATOM 953 CG ASN A 60 0.946 -4.266 0.122 1.00 0.00 C ATOM 954 OD1 ASN A 60 1.071 -5.337 -0.433 1.00 0.00 O ATOM 955 ND2 ASN A 60 0.136 -4.158 1.138 1.00 0.00 N ATOM 956 OXT ASN A 60 5.092 -4.334 -0.358 1.00 0.00 O ATOM 0 H ASN A 60 1.974 -4.849 -2.070 1.00 0.00 H new ATOM 0 HA ASN A 60 3.559 -2.469 -1.331 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.873 -2.367 0.522 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.104 -2.469 -1.049 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.388 -4.971 1.461 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.026 -3.260 1.609 1.00 0.00 H new TER 963 ASN A 60