USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=17 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 4 ASN : amide:sc= -8.07! K(o=-10!,f=-2.6) USER MOD Set 1.2: A 60 ASN : amide:sc= -2.02 K(o=-10,f=-8.3!) USER MOD Single : A 1 LEU N :NH3+ 134:sc= 0.00745 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 163:sc= -0.0713 (180deg=-0.686) USER MOD Single : A 5 GLN : amide:sc= -0.75 X(o=-0.75,f=-0.92) USER MOD Single : A 12 LYS NZ :NH3+ -148:sc=-0.00255 (180deg=-0.733) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0162 USER MOD Single : A 16 LYS NZ :NH3+ 160:sc= -0.0968 (180deg=-0.636) USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -0.0133 (180deg=-0.316) USER MOD Single : A 19 ASN : amide:sc= -0.367 K(o=-0.37,f=-4.3!) USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -164:sc= -0.787 (180deg=-1.24) USER MOD Single : A 24 MET CE :methyl 160:sc= -1.09 (180deg=-3.08!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.528 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -138:sc= -0.0671 (180deg=-0.61) USER MOD Single : A 45 SER OG : rot -9:sc= 0.108 USER MOD Single : A 46 SER OG : rot 180:sc= 0.304 USER MOD Single : A 50 LYS NZ :NH3+ -175:sc= -0.957 (180deg=-1.05) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl -151:sc= -0.0755 (180deg=-0.403) USER MOD Single : A 55 ASN : amide:sc= -0.686 K(o=-0.69,f=-3.5!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.0842 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -5.862 -13.718 -2.274 1.00 0.00 N ATOM 2 CA LEU A 1 -5.151 -12.424 -2.468 1.00 0.00 C ATOM 3 C LEU A 1 -4.981 -11.706 -1.131 1.00 0.00 C ATOM 4 O LEU A 1 -5.904 -11.654 -0.343 1.00 0.00 O ATOM 5 CB LEU A 1 -5.946 -11.517 -3.410 1.00 0.00 C ATOM 6 CG LEU A 1 -5.309 -10.113 -3.470 1.00 0.00 C ATOM 7 CD1 LEU A 1 -3.880 -10.171 -4.015 1.00 0.00 C ATOM 8 CD2 LEU A 1 -6.130 -9.265 -4.415 1.00 0.00 C ATOM 0 H1 LEU A 1 -6.606 -13.816 -2.994 1.00 0.00 H new ATOM 0 H2 LEU A 1 -5.186 -14.503 -2.366 1.00 0.00 H new ATOM 0 H3 LEU A 1 -6.291 -13.740 -1.327 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.173 -12.638 -2.899 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.973 -11.954 -4.408 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -6.978 -11.441 -3.067 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.285 -9.699 -2.462 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -3.461 -9.165 -4.044 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.269 -10.800 -3.368 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.891 -10.589 -5.022 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.699 -8.266 -4.475 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.130 -9.720 -5.406 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -7.154 -9.197 -4.047 1.00 0.00 H new ATOM 22 N LYS A 2 -3.811 -11.169 -0.899 1.00 0.00 N ATOM 23 CA LYS A 2 -3.593 -10.453 0.386 1.00 0.00 C ATOM 24 C LYS A 2 -2.678 -9.268 0.082 1.00 0.00 C ATOM 25 O LYS A 2 -2.469 -8.960 -1.072 1.00 0.00 O ATOM 26 CB LYS A 2 -2.958 -11.440 1.361 1.00 0.00 C ATOM 27 CG LYS A 2 -1.572 -11.840 0.860 1.00 0.00 C ATOM 28 CD LYS A 2 -1.020 -12.969 1.735 1.00 0.00 C ATOM 29 CE LYS A 2 -1.868 -14.242 1.583 1.00 0.00 C ATOM 30 NZ LYS A 2 -2.021 -14.594 0.143 1.00 0.00 N ATOM 0 H LYS A 2 -3.012 -11.195 -1.533 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.513 -10.079 0.835 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.881 -10.990 2.351 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.588 -12.324 1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.629 -12.165 -0.179 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.901 -10.981 0.889 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.013 -13.179 1.457 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.011 -12.655 2.779 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.397 -15.067 2.118 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.849 -14.089 2.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.335 -15.582 0.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.727 -13.968 -0.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.108 -14.478 -0.342 1.00 0.00 H new ATOM 44 N CYS A 3 -2.158 -8.620 1.091 1.00 0.00 N ATOM 45 CA CYS A 3 -1.261 -7.460 0.810 1.00 0.00 C ATOM 46 C CYS A 3 -0.205 -7.327 1.901 1.00 0.00 C ATOM 47 O CYS A 3 -0.525 -7.209 3.065 1.00 0.00 O ATOM 48 CB CYS A 3 -2.063 -6.168 0.762 1.00 0.00 C ATOM 49 SG CYS A 3 -3.492 -6.064 -0.341 1.00 0.00 S ATOM 0 H CYS A 3 -2.310 -8.836 2.076 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.781 -7.636 -0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.412 -5.960 1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.378 -5.365 0.490 1.00 0.00 H new ATOM 54 N ASN A 4 1.030 -7.345 1.486 1.00 0.00 N ATOM 55 CA ASN A 4 2.152 -7.222 2.464 1.00 0.00 C ATOM 56 C ASN A 4 2.161 -5.811 3.049 1.00 0.00 C ATOM 57 O ASN A 4 1.592 -4.908 2.472 1.00 0.00 O ATOM 58 CB ASN A 4 3.475 -7.459 1.758 1.00 0.00 C ATOM 59 CG ASN A 4 3.702 -6.292 0.791 1.00 0.00 C ATOM 60 OD1 ASN A 4 4.597 -5.489 0.964 1.00 0.00 O ATOM 61 ND2 ASN A 4 2.913 -6.164 -0.237 1.00 0.00 N ATOM 0 H ASN A 4 1.314 -7.440 0.511 1.00 0.00 H new ATOM 0 HA ASN A 4 2.017 -7.959 3.256 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.289 -7.521 2.481 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.456 -8.405 1.218 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.048 -5.393 -0.891 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.160 -6.835 -0.388 1.00 0.00 H new ATOM 68 N GLN A 5 2.801 -5.643 4.174 1.00 0.00 N ATOM 69 CA GLN A 5 2.829 -4.278 4.763 1.00 0.00 C ATOM 70 C GLN A 5 3.996 -4.069 5.732 1.00 0.00 C ATOM 71 O GLN A 5 4.634 -5.009 6.164 1.00 0.00 O ATOM 72 CB GLN A 5 1.483 -4.025 5.476 1.00 0.00 C ATOM 73 CG GLN A 5 1.301 -5.015 6.606 1.00 0.00 C ATOM 74 CD GLN A 5 -0.112 -4.897 7.170 1.00 0.00 C ATOM 75 OE1 GLN A 5 -0.787 -3.900 7.002 1.00 0.00 O ATOM 76 NE2 GLN A 5 -0.594 -5.902 7.848 1.00 0.00 N ATOM 0 H GLN A 5 3.292 -6.369 4.697 1.00 0.00 H new ATOM 0 HA GLN A 5 2.978 -3.563 3.954 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.454 -3.007 5.865 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.662 -4.118 4.765 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.476 -6.029 6.246 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.033 -4.825 7.391 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.029 -6.739 7.990 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.536 -5.850 8.236 1.00 0.00 H new ATOM 85 N LEU A 6 4.214 -2.812 6.026 1.00 0.00 N ATOM 86 CA LEU A 6 5.295 -2.349 6.941 1.00 0.00 C ATOM 87 C LEU A 6 6.621 -3.110 6.730 1.00 0.00 C ATOM 88 O LEU A 6 6.919 -3.462 5.607 1.00 0.00 O ATOM 89 CB LEU A 6 4.725 -2.513 8.333 1.00 0.00 C ATOM 90 CG LEU A 6 5.278 -1.438 9.282 1.00 0.00 C ATOM 91 CD1 LEU A 6 4.658 -0.068 8.941 1.00 0.00 C ATOM 92 CD2 LEU A 6 4.894 -1.810 10.716 1.00 0.00 C ATOM 0 H LEU A 6 3.653 -2.050 5.645 1.00 0.00 H new ATOM 0 HA LEU A 6 5.571 -1.312 6.749 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.638 -2.446 8.295 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.970 -3.503 8.716 1.00 0.00 H new ATOM 0 HG LEU A 6 6.361 -1.380 9.177 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.054 0.689 9.617 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.906 0.198 7.913 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.575 -0.121 9.051 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.279 -1.056 11.403 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.808 -1.858 10.801 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.321 -2.781 10.967 1.00 0.00 H new ATOM 104 N ILE A 7 7.390 -3.356 7.765 1.00 0.00 N ATOM 105 CA ILE A 7 8.672 -4.090 7.528 1.00 0.00 C ATOM 106 C ILE A 7 8.724 -5.632 7.751 1.00 0.00 C ATOM 107 O ILE A 7 8.560 -6.286 6.741 1.00 0.00 O ATOM 108 CB ILE A 7 9.789 -3.319 8.354 1.00 0.00 C ATOM 109 CG1 ILE A 7 9.284 -2.104 9.207 1.00 0.00 C ATOM 110 CG2 ILE A 7 10.770 -2.749 7.326 1.00 0.00 C ATOM 111 CD1 ILE A 7 8.545 -2.465 10.501 1.00 0.00 C ATOM 0 H ILE A 7 7.195 -3.091 8.731 1.00 0.00 H new ATOM 0 HA ILE A 7 8.830 -4.073 6.450 1.00 0.00 H new ATOM 0 HB ILE A 7 10.207 -4.039 9.058 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.141 -1.480 9.461 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.622 -1.499 8.588 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.562 -2.206 7.841 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.205 -3.564 6.747 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.242 -2.070 6.656 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.240 -1.552 11.013 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.663 -3.059 10.263 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.206 -3.040 11.149 1.00 0.00 H new ATOM 123 N PRO A 8 8.926 -6.253 8.897 1.00 0.00 N ATOM 124 CA PRO A 8 8.946 -7.747 8.941 1.00 0.00 C ATOM 125 C PRO A 8 7.581 -8.322 8.519 1.00 0.00 C ATOM 126 O PRO A 8 6.662 -7.567 8.278 1.00 0.00 O ATOM 127 CB PRO A 8 9.357 -8.059 10.391 1.00 0.00 C ATOM 128 CG PRO A 8 8.841 -6.853 11.171 1.00 0.00 C ATOM 129 CD PRO A 8 9.152 -5.673 10.245 1.00 0.00 C ATOM 0 HA PRO A 8 9.640 -8.211 8.240 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.910 -8.988 10.745 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.437 -8.168 10.488 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.773 -6.933 11.375 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.343 -6.752 12.133 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.496 -4.824 10.436 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.176 -5.320 10.368 1.00 0.00 H new ATOM 137 N PRO A 9 7.461 -9.622 8.427 1.00 0.00 N ATOM 138 CA PRO A 9 6.192 -10.278 8.024 1.00 0.00 C ATOM 139 C PRO A 9 4.909 -9.711 8.621 1.00 0.00 C ATOM 140 O PRO A 9 4.632 -9.823 9.798 1.00 0.00 O ATOM 141 CB PRO A 9 6.405 -11.740 8.386 1.00 0.00 C ATOM 142 CG PRO A 9 7.916 -11.913 8.111 1.00 0.00 C ATOM 143 CD PRO A 9 8.532 -10.619 8.693 1.00 0.00 C ATOM 0 HA PRO A 9 6.011 -10.105 6.963 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.152 -11.945 9.426 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.798 -12.406 7.773 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.315 -12.803 8.598 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.122 -12.013 7.045 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.748 -10.712 9.757 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.468 -10.355 8.200 1.00 0.00 H new ATOM 151 N PHE A 10 4.169 -9.107 7.733 1.00 0.00 N ATOM 152 CA PHE A 10 2.866 -8.483 8.082 1.00 0.00 C ATOM 153 C PHE A 10 2.075 -8.452 6.789 1.00 0.00 C ATOM 154 O PHE A 10 2.583 -8.033 5.769 1.00 0.00 O ATOM 155 CB PHE A 10 2.965 -7.039 8.500 1.00 0.00 C ATOM 156 CG PHE A 10 3.823 -6.775 9.719 1.00 0.00 C ATOM 157 CD1 PHE A 10 3.552 -7.329 10.951 1.00 0.00 C ATOM 158 CD2 PHE A 10 4.892 -5.931 9.571 1.00 0.00 C ATOM 159 CE1 PHE A 10 4.357 -7.028 12.031 1.00 0.00 C ATOM 160 CE2 PHE A 10 5.694 -5.626 10.637 1.00 0.00 C ATOM 161 CZ PHE A 10 5.429 -6.173 11.874 1.00 0.00 C ATOM 0 H PHE A 10 4.424 -9.019 6.749 1.00 0.00 H new ATOM 0 HA PHE A 10 2.438 -9.052 8.907 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.363 -6.463 7.665 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.960 -6.665 8.696 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.712 -7.997 11.071 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.104 -5.502 8.603 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.148 -7.461 12.998 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.533 -4.958 10.509 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.059 -5.933 12.718 1.00 0.00 H new ATOM 171 N TRP A 11 0.859 -8.900 6.857 1.00 0.00 N ATOM 172 CA TRP A 11 0.019 -8.899 5.646 1.00 0.00 C ATOM 173 C TRP A 11 -1.446 -8.996 6.048 1.00 0.00 C ATOM 174 O TRP A 11 -1.753 -9.395 7.153 1.00 0.00 O ATOM 175 CB TRP A 11 0.450 -10.071 4.836 1.00 0.00 C ATOM 176 CG TRP A 11 0.199 -11.327 5.653 1.00 0.00 C ATOM 177 CD1 TRP A 11 1.104 -11.874 6.498 1.00 0.00 C ATOM 178 CD2 TRP A 11 -0.920 -12.065 5.665 1.00 0.00 C ATOM 179 NE1 TRP A 11 0.462 -12.922 6.974 1.00 0.00 N ATOM 180 CE2 TRP A 11 -0.774 -13.126 6.530 1.00 0.00 C ATOM 181 CE3 TRP A 11 -2.088 -11.881 4.965 1.00 0.00 C ATOM 182 CZ2 TRP A 11 -1.825 -14.012 6.688 1.00 0.00 C ATOM 183 CZ3 TRP A 11 -3.131 -12.759 5.122 1.00 0.00 C ATOM 184 CH2 TRP A 11 -3.002 -13.827 5.985 1.00 0.00 C ATOM 0 H TRP A 11 0.415 -9.265 7.699 1.00 0.00 H new ATOM 0 HA TRP A 11 0.130 -7.984 5.064 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.104 -10.110 3.898 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.506 -9.989 4.579 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.104 -11.536 6.726 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.894 -13.549 7.653 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.185 -11.044 4.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.726 -14.850 7.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -4.049 -12.614 4.572 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.821 -14.520 6.112 1.00 0.00 H new ATOM 195 N LYS A 12 -2.311 -8.627 5.145 1.00 0.00 N ATOM 196 CA LYS A 12 -3.767 -8.697 5.461 1.00 0.00 C ATOM 197 C LYS A 12 -4.507 -9.338 4.305 1.00 0.00 C ATOM 198 O LYS A 12 -4.109 -9.234 3.164 1.00 0.00 O ATOM 199 CB LYS A 12 -4.350 -7.322 5.661 1.00 0.00 C ATOM 200 CG LYS A 12 -3.550 -6.592 6.746 1.00 0.00 C ATOM 201 CD LYS A 12 -4.131 -5.193 6.997 1.00 0.00 C ATOM 202 CE LYS A 12 -3.962 -4.322 5.746 1.00 0.00 C ATOM 203 NZ LYS A 12 -4.427 -2.936 6.040 1.00 0.00 N ATOM 0 H LYS A 12 -2.078 -8.284 4.213 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.876 -9.279 6.376 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.318 -6.760 4.728 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.398 -7.396 5.952 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.568 -7.170 7.670 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.506 -6.509 6.442 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.187 -5.270 7.256 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.628 -4.728 7.845 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.917 -4.309 5.437 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.534 -4.741 4.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.826 -2.513 5.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.156 -2.964 6.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.623 -2.362 6.367 1.00 0.00 H new ATOM 217 N THR A 13 -5.583 -9.980 4.650 1.00 0.00 N ATOM 218 CA THR A 13 -6.395 -10.657 3.603 1.00 0.00 C ATOM 219 C THR A 13 -7.262 -9.625 2.884 1.00 0.00 C ATOM 220 O THR A 13 -7.865 -8.781 3.514 1.00 0.00 O ATOM 221 CB THR A 13 -7.288 -11.712 4.258 1.00 0.00 C ATOM 222 OG1 THR A 13 -6.385 -12.645 4.827 1.00 0.00 O ATOM 223 CG2 THR A 13 -8.042 -12.516 3.194 1.00 0.00 C ATOM 0 H THR A 13 -5.935 -10.066 5.603 1.00 0.00 H new ATOM 0 HA THR A 13 -5.734 -11.138 2.882 1.00 0.00 H new ATOM 0 HB THR A 13 -7.986 -11.240 4.949 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.889 -13.359 5.271 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.672 -13.261 3.680 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.665 -11.844 2.604 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.327 -13.016 2.541 1.00 0.00 H new ATOM 231 N CYS A 14 -7.296 -9.718 1.583 1.00 0.00 N ATOM 232 CA CYS A 14 -8.113 -8.760 0.783 1.00 0.00 C ATOM 233 C CYS A 14 -9.535 -9.298 0.532 1.00 0.00 C ATOM 234 O CYS A 14 -9.690 -10.253 -0.202 1.00 0.00 O ATOM 235 CB CYS A 14 -7.401 -8.529 -0.534 1.00 0.00 C ATOM 236 SG CYS A 14 -5.784 -7.721 -0.468 1.00 0.00 S ATOM 0 H CYS A 14 -6.792 -10.417 1.038 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.219 -7.826 1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.277 -9.494 -1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.053 -7.930 -1.170 1.00 0.00 H new ATOM 241 N PRO A 15 -10.540 -8.699 1.126 1.00 0.00 N ATOM 242 CA PRO A 15 -11.944 -9.145 0.948 1.00 0.00 C ATOM 243 C PRO A 15 -12.516 -8.774 -0.425 1.00 0.00 C ATOM 244 O PRO A 15 -12.018 -7.891 -1.096 1.00 0.00 O ATOM 245 CB PRO A 15 -12.678 -8.493 2.107 1.00 0.00 C ATOM 246 CG PRO A 15 -11.937 -7.153 2.255 1.00 0.00 C ATOM 247 CD PRO A 15 -10.450 -7.525 2.038 1.00 0.00 C ATOM 0 HA PRO A 15 -12.044 -10.230 0.962 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.736 -8.350 1.889 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -12.618 -9.093 3.015 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -12.278 -6.424 1.520 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -12.099 -6.713 3.239 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.888 -6.705 1.590 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.954 -7.777 2.975 1.00 0.00 H new ATOM 255 N LYS A 16 -13.558 -9.480 -0.780 1.00 0.00 N ATOM 256 CA LYS A 16 -14.237 -9.248 -2.089 1.00 0.00 C ATOM 257 C LYS A 16 -14.460 -7.762 -2.353 1.00 0.00 C ATOM 258 O LYS A 16 -14.850 -7.016 -1.478 1.00 0.00 O ATOM 259 CB LYS A 16 -15.581 -9.983 -2.080 1.00 0.00 C ATOM 260 CG LYS A 16 -16.319 -9.751 -3.410 1.00 0.00 C ATOM 261 CD LYS A 16 -15.532 -10.372 -4.578 1.00 0.00 C ATOM 262 CE LYS A 16 -16.272 -10.076 -5.884 1.00 0.00 C ATOM 263 NZ LYS A 16 -16.307 -8.606 -6.124 1.00 0.00 N ATOM 0 H LYS A 16 -13.973 -10.217 -0.210 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.598 -9.629 -2.886 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.420 -11.050 -1.926 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -16.192 -9.630 -1.249 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -17.316 -10.190 -3.361 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.449 -8.682 -3.579 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -14.523 -9.961 -4.614 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -15.433 -11.448 -4.436 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -15.776 -10.577 -6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.287 -10.470 -5.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -16.492 -8.423 -7.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -17.062 -8.178 -5.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -15.392 -8.189 -5.859 1.00 0.00 H new ATOM 277 N GLY A 17 -14.200 -7.383 -3.574 1.00 0.00 N ATOM 278 CA GLY A 17 -14.369 -5.961 -3.973 1.00 0.00 C ATOM 279 C GLY A 17 -13.038 -5.266 -3.709 1.00 0.00 C ATOM 280 O GLY A 17 -12.479 -4.621 -4.573 1.00 0.00 O ATOM 0 H GLY A 17 -13.876 -8.003 -4.316 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.642 -5.885 -5.025 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -15.170 -5.492 -3.401 1.00 0.00 H new ATOM 284 N LYS A 18 -12.568 -5.425 -2.501 1.00 0.00 N ATOM 285 CA LYS A 18 -11.292 -4.818 -2.100 1.00 0.00 C ATOM 286 C LYS A 18 -10.151 -5.774 -2.421 1.00 0.00 C ATOM 287 O LYS A 18 -9.274 -5.992 -1.610 1.00 0.00 O ATOM 288 CB LYS A 18 -11.329 -4.545 -0.614 1.00 0.00 C ATOM 289 CG LYS A 18 -12.427 -3.533 -0.342 1.00 0.00 C ATOM 290 CD LYS A 18 -13.820 -4.111 -0.440 1.00 0.00 C ATOM 291 CE LYS A 18 -14.804 -3.129 0.192 1.00 0.00 C ATOM 292 NZ LYS A 18 -14.741 -1.823 -0.523 1.00 0.00 N ATOM 0 H LYS A 18 -13.033 -5.963 -1.770 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.136 -3.885 -2.642 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.517 -5.467 -0.063 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.367 -4.162 -0.274 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.285 -3.115 0.655 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.334 -2.709 -1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -14.082 -4.290 -1.483 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.866 -5.073 0.070 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -15.816 -3.532 0.144 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.566 -2.989 1.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.578 -1.255 -0.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.882 -1.311 -0.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.719 -1.990 -1.549 1.00 0.00 H new ATOM 306 N ASN A 19 -10.195 -6.319 -3.603 1.00 0.00 N ATOM 307 CA ASN A 19 -9.132 -7.269 -4.022 1.00 0.00 C ATOM 308 C ASN A 19 -7.955 -6.523 -4.656 1.00 0.00 C ATOM 309 O ASN A 19 -7.393 -6.969 -5.636 1.00 0.00 O ATOM 310 CB ASN A 19 -9.758 -8.247 -5.005 1.00 0.00 C ATOM 311 CG ASN A 19 -10.953 -8.897 -4.305 1.00 0.00 C ATOM 312 OD1 ASN A 19 -12.045 -8.947 -4.835 1.00 0.00 O ATOM 313 ND2 ASN A 19 -10.790 -9.404 -3.113 1.00 0.00 N ATOM 0 H ASN A 19 -10.922 -6.147 -4.297 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.735 -7.805 -3.160 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -10.078 -7.730 -5.910 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.033 -9.003 -5.309 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.577 -9.839 -2.632 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.876 -9.365 -2.663 1.00 0.00 H new ATOM 320 N LEU A 20 -7.623 -5.400 -4.077 1.00 0.00 N ATOM 321 CA LEU A 20 -6.490 -4.579 -4.596 1.00 0.00 C ATOM 322 C LEU A 20 -5.579 -4.246 -3.413 1.00 0.00 C ATOM 323 O LEU A 20 -5.894 -4.583 -2.289 1.00 0.00 O ATOM 324 CB LEU A 20 -7.004 -3.256 -5.216 1.00 0.00 C ATOM 325 CG LEU A 20 -7.769 -3.416 -6.565 1.00 0.00 C ATOM 326 CD1 LEU A 20 -6.974 -4.245 -7.570 1.00 0.00 C ATOM 327 CD2 LEU A 20 -9.191 -3.978 -6.402 1.00 0.00 C ATOM 0 H LEU A 20 -8.093 -5.013 -3.259 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.960 -5.137 -5.367 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.662 -2.767 -4.498 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.154 -2.592 -5.374 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.878 -2.405 -6.957 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.540 -4.334 -8.497 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.021 -3.756 -7.772 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.792 -5.238 -7.159 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -9.663 -4.062 -7.381 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -9.142 -4.962 -5.937 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.777 -3.308 -5.773 1.00 0.00 H new ATOM 339 N CYS A 21 -4.477 -3.596 -3.690 1.00 0.00 N ATOM 340 CA CYS A 21 -3.535 -3.234 -2.588 1.00 0.00 C ATOM 341 C CYS A 21 -2.898 -1.870 -2.849 1.00 0.00 C ATOM 342 O CYS A 21 -3.064 -1.299 -3.908 1.00 0.00 O ATOM 343 CB CYS A 21 -2.404 -4.251 -2.479 1.00 0.00 C ATOM 344 SG CYS A 21 -2.788 -6.000 -2.232 1.00 0.00 S ATOM 0 H CYS A 21 -4.190 -3.302 -4.624 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.117 -3.216 -1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.809 -4.174 -3.389 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.765 -3.939 -1.653 1.00 0.00 H new ATOM 349 N TYR A 22 -2.184 -1.381 -1.869 1.00 0.00 N ATOM 350 CA TYR A 22 -1.521 -0.054 -2.041 1.00 0.00 C ATOM 351 C TYR A 22 -0.370 0.098 -1.060 1.00 0.00 C ATOM 352 O TYR A 22 -0.202 -0.700 -0.160 1.00 0.00 O ATOM 353 CB TYR A 22 -2.461 1.070 -1.751 1.00 0.00 C ATOM 354 CG TYR A 22 -2.665 1.050 -0.239 1.00 0.00 C ATOM 355 CD1 TYR A 22 -3.605 0.219 0.301 1.00 0.00 C ATOM 356 CD2 TYR A 22 -1.910 1.840 0.600 1.00 0.00 C ATOM 357 CE1 TYR A 22 -3.802 0.165 1.660 1.00 0.00 C ATOM 358 CE2 TYR A 22 -2.098 1.792 1.965 1.00 0.00 C ATOM 359 CZ TYR A 22 -3.049 0.951 2.506 1.00 0.00 C ATOM 360 OH TYR A 22 -3.239 0.897 3.871 1.00 0.00 O ATOM 0 H TYR A 22 -2.032 -1.835 -0.969 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.179 -0.015 -3.075 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.046 2.023 -2.079 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -3.407 0.937 -2.277 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.202 -0.404 -0.349 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.165 2.502 0.185 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.551 -0.497 2.068 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.499 2.415 2.613 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.543 0.000 4.124 1.00 0.00 H new ATOM 370 N LYS A 23 0.368 1.152 -1.272 1.00 0.00 N ATOM 371 CA LYS A 23 1.537 1.461 -0.409 1.00 0.00 C ATOM 372 C LYS A 23 1.741 2.982 -0.333 1.00 0.00 C ATOM 373 O LYS A 23 2.292 3.579 -1.237 1.00 0.00 O ATOM 374 CB LYS A 23 2.756 0.762 -1.017 1.00 0.00 C ATOM 375 CG LYS A 23 4.046 1.245 -0.363 1.00 0.00 C ATOM 376 CD LYS A 23 5.183 0.382 -0.903 1.00 0.00 C ATOM 377 CE LYS A 23 6.490 0.939 -0.364 1.00 0.00 C ATOM 378 NZ LYS A 23 7.621 0.060 -0.768 1.00 0.00 N ATOM 0 H LYS A 23 0.205 1.824 -2.022 1.00 0.00 H new ATOM 0 HA LYS A 23 1.381 1.104 0.609 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.662 -0.317 -0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.793 0.955 -2.089 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.221 2.297 -0.590 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.982 1.160 0.722 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.054 -0.655 -0.594 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.185 0.392 -1.993 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.649 1.948 -0.744 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.444 1.011 0.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.456 0.280 -0.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.354 -0.935 -0.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.845 0.221 -1.771 1.00 0.00 H new ATOM 392 N MET A 24 1.287 3.571 0.743 1.00 0.00 N ATOM 393 CA MET A 24 1.446 5.047 0.901 1.00 0.00 C ATOM 394 C MET A 24 2.768 5.322 1.611 1.00 0.00 C ATOM 395 O MET A 24 3.028 4.773 2.665 1.00 0.00 O ATOM 396 CB MET A 24 0.319 5.641 1.752 1.00 0.00 C ATOM 397 CG MET A 24 -1.035 5.294 1.150 1.00 0.00 C ATOM 398 SD MET A 24 -2.493 6.103 1.860 1.00 0.00 S ATOM 399 CE MET A 24 -3.143 4.730 2.843 1.00 0.00 C ATOM 0 H MET A 24 0.816 3.098 1.514 1.00 0.00 H new ATOM 0 HA MET A 24 1.420 5.502 -0.089 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.381 5.257 2.770 1.00 0.00 H new ATOM 0 HB3 MET A 24 0.431 6.724 1.812 1.00 0.00 H new ATOM 0 HG2 MET A 24 -1.002 5.531 0.087 1.00 0.00 H new ATOM 0 HG3 MET A 24 -1.174 4.216 1.232 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.811 5.117 3.612 1.00 0.00 H new ATOM 0 HE2 MET A 24 -3.692 4.047 2.195 1.00 0.00 H new ATOM 0 HE3 MET A 24 -2.317 4.197 3.315 1.00 0.00 H new ATOM 409 N THR A 25 3.565 6.167 1.011 1.00 0.00 N ATOM 410 CA THR A 25 4.881 6.500 1.630 1.00 0.00 C ATOM 411 C THR A 25 5.035 8.013 1.719 1.00 0.00 C ATOM 412 O THR A 25 4.425 8.732 0.960 1.00 0.00 O ATOM 413 CB THR A 25 6.024 5.950 0.775 1.00 0.00 C ATOM 414 OG1 THR A 25 6.097 6.847 -0.323 1.00 0.00 O ATOM 415 CG2 THR A 25 5.634 4.631 0.096 1.00 0.00 C ATOM 0 H THR A 25 3.364 6.637 0.128 1.00 0.00 H new ATOM 0 HA THR A 25 4.918 6.054 2.624 1.00 0.00 H new ATOM 0 HB THR A 25 6.915 5.827 1.391 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.815 6.566 -0.928 1.00 0.00 H new ATOM 0 HG21 THR A 25 6.470 4.269 -0.503 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.385 3.890 0.856 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.770 4.795 -0.548 1.00 0.00 H new ATOM 423 N MET A 26 5.841 8.480 2.629 1.00 0.00 N ATOM 424 CA MET A 26 6.015 9.953 2.741 1.00 0.00 C ATOM 425 C MET A 26 6.959 10.376 1.630 1.00 0.00 C ATOM 426 O MET A 26 8.164 10.309 1.773 1.00 0.00 O ATOM 427 CB MET A 26 6.619 10.297 4.096 1.00 0.00 C ATOM 428 CG MET A 26 5.655 9.823 5.182 1.00 0.00 C ATOM 429 SD MET A 26 3.972 10.484 5.144 1.00 0.00 S ATOM 430 CE MET A 26 4.292 11.989 6.099 1.00 0.00 C ATOM 0 H MET A 26 6.378 7.918 3.289 1.00 0.00 H new ATOM 0 HA MET A 26 5.059 10.468 2.653 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.590 9.815 4.213 1.00 0.00 H new ATOM 0 HB3 MET A 26 6.784 11.371 4.177 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.592 8.736 5.126 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.091 10.067 6.150 1.00 0.00 H new ATOM 0 HE1 MET A 26 3.369 12.560 6.199 1.00 0.00 H new ATOM 0 HE2 MET A 26 4.662 11.720 7.089 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.039 12.594 5.585 1.00 0.00 H new ATOM 440 N ARG A 27 6.328 10.791 0.565 1.00 0.00 N ATOM 441 CA ARG A 27 7.007 11.257 -0.663 1.00 0.00 C ATOM 442 C ARG A 27 7.531 12.689 -0.539 1.00 0.00 C ATOM 443 O ARG A 27 8.204 13.169 -1.429 1.00 0.00 O ATOM 444 CB ARG A 27 5.991 11.146 -1.790 1.00 0.00 C ATOM 445 CG ARG A 27 6.633 11.392 -3.160 1.00 0.00 C ATOM 446 CD ARG A 27 5.568 11.090 -4.202 1.00 0.00 C ATOM 447 NE ARG A 27 5.885 11.852 -5.441 1.00 0.00 N ATOM 448 CZ ARG A 27 4.972 11.999 -6.365 1.00 0.00 C ATOM 449 NH1 ARG A 27 3.788 11.476 -6.194 1.00 0.00 N ATOM 450 NH2 ARG A 27 5.278 12.673 -7.439 1.00 0.00 N ATOM 0 H ARG A 27 5.310 10.824 0.503 1.00 0.00 H new ATOM 0 HA ARG A 27 7.887 10.643 -0.855 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.537 10.155 -1.774 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.189 11.867 -1.629 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.978 12.422 -3.246 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.504 10.752 -3.300 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.538 10.021 -4.413 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.583 11.369 -3.828 1.00 0.00 H new ATOM 0 HE ARG A 27 6.812 12.258 -5.569 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.579 10.955 -5.342 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.072 11.588 -6.912 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.211 13.071 -7.543 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.584 12.802 -8.175 1.00 0.00 H new ATOM 464 N ALA A 28 7.214 13.335 0.553 1.00 0.00 N ATOM 465 CA ALA A 28 7.688 14.738 0.749 1.00 0.00 C ATOM 466 C ALA A 28 9.181 14.800 0.443 1.00 0.00 C ATOM 467 O ALA A 28 9.642 15.636 -0.309 1.00 0.00 O ATOM 468 CB ALA A 28 7.426 15.147 2.195 1.00 0.00 C ATOM 0 H ALA A 28 6.651 12.955 1.314 1.00 0.00 H new ATOM 0 HA ALA A 28 7.159 15.419 0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.768 16.170 2.351 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.358 15.086 2.403 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.965 14.478 2.866 1.00 0.00 H new ATOM 474 N ALA A 29 9.881 13.889 1.055 1.00 0.00 N ATOM 475 CA ALA A 29 11.353 13.811 0.855 1.00 0.00 C ATOM 476 C ALA A 29 12.169 12.536 1.173 1.00 0.00 C ATOM 477 O ALA A 29 13.096 12.212 0.459 1.00 0.00 O ATOM 478 CB ALA A 29 11.975 14.988 1.618 1.00 0.00 C ATOM 0 H ALA A 29 9.494 13.190 1.689 1.00 0.00 H new ATOM 0 HA ALA A 29 11.427 13.817 -0.232 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.058 14.968 1.497 1.00 0.00 H new ATOM 0 HB2 ALA A 29 11.583 15.925 1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.726 14.908 2.676 1.00 0.00 H new ATOM 484 N PRO A 30 11.811 11.854 2.214 1.00 0.00 N ATOM 485 CA PRO A 30 12.457 10.618 2.695 1.00 0.00 C ATOM 486 C PRO A 30 11.858 9.353 2.064 1.00 0.00 C ATOM 487 O PRO A 30 12.419 8.285 2.212 1.00 0.00 O ATOM 488 CB PRO A 30 12.268 10.745 4.189 1.00 0.00 C ATOM 489 CG PRO A 30 10.824 11.325 4.288 1.00 0.00 C ATOM 490 CD PRO A 30 10.689 12.251 3.052 1.00 0.00 C ATOM 0 HA PRO A 30 13.506 10.510 2.418 1.00 0.00 H new ATOM 0 HB2 PRO A 30 12.356 9.783 4.694 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.006 11.410 4.638 1.00 0.00 H new ATOM 0 HG2 PRO A 30 10.076 10.532 4.273 1.00 0.00 H new ATOM 0 HG3 PRO A 30 10.682 11.879 5.216 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.736 12.107 2.543 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.746 13.304 3.329 1.00 0.00 H new ATOM 498 N MET A 31 10.747 9.510 1.384 1.00 0.00 N ATOM 499 CA MET A 31 10.066 8.358 0.725 1.00 0.00 C ATOM 500 C MET A 31 9.961 7.208 1.718 1.00 0.00 C ATOM 501 O MET A 31 10.371 6.093 1.464 1.00 0.00 O ATOM 502 CB MET A 31 10.901 8.020 -0.487 1.00 0.00 C ATOM 503 CG MET A 31 10.666 9.110 -1.537 1.00 0.00 C ATOM 504 SD MET A 31 11.662 9.038 -3.047 1.00 0.00 S ATOM 505 CE MET A 31 13.009 10.096 -2.463 1.00 0.00 C ATOM 0 H MET A 31 10.277 10.407 1.258 1.00 0.00 H new ATOM 0 HA MET A 31 9.047 8.582 0.410 1.00 0.00 H new ATOM 0 HB2 MET A 31 11.957 7.967 -0.221 1.00 0.00 H new ATOM 0 HB3 MET A 31 10.623 7.043 -0.882 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.615 9.080 -1.825 1.00 0.00 H new ATOM 0 HG3 MET A 31 10.840 10.077 -1.064 1.00 0.00 H new ATOM 0 HE1 MET A 31 13.759 10.197 -3.248 1.00 0.00 H new ATOM 0 HE2 MET A 31 12.615 11.080 -2.209 1.00 0.00 H new ATOM 0 HE3 MET A 31 13.466 9.649 -1.580 1.00 0.00 H new ATOM 515 N VAL A 32 9.396 7.545 2.844 1.00 0.00 N ATOM 516 CA VAL A 32 9.231 6.515 3.923 1.00 0.00 C ATOM 517 C VAL A 32 7.994 5.627 3.746 1.00 0.00 C ATOM 518 O VAL A 32 6.896 6.135 3.774 1.00 0.00 O ATOM 519 CB VAL A 32 9.140 7.223 5.276 1.00 0.00 C ATOM 520 CG1 VAL A 32 8.883 6.194 6.388 1.00 0.00 C ATOM 521 CG2 VAL A 32 10.483 7.881 5.549 1.00 0.00 C ATOM 0 H VAL A 32 9.043 8.476 3.068 1.00 0.00 H new ATOM 0 HA VAL A 32 10.100 5.860 3.865 1.00 0.00 H new ATOM 0 HB VAL A 32 8.331 7.953 5.256 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.819 6.705 7.349 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.946 5.672 6.192 1.00 0.00 H new ATOM 0 HG13 VAL A 32 9.701 5.474 6.413 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.448 8.395 6.510 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.263 7.120 5.573 1.00 0.00 H new ATOM 0 HG23 VAL A 32 10.703 8.601 4.760 1.00 0.00 H new ATOM 531 N PRO A 33 8.156 4.339 3.581 1.00 0.00 N ATOM 532 CA PRO A 33 6.999 3.425 3.405 1.00 0.00 C ATOM 533 C PRO A 33 6.210 3.312 4.713 1.00 0.00 C ATOM 534 O PRO A 33 6.584 2.574 5.603 1.00 0.00 O ATOM 535 CB PRO A 33 7.642 2.127 2.941 1.00 0.00 C ATOM 536 CG PRO A 33 9.003 2.142 3.666 1.00 0.00 C ATOM 537 CD PRO A 33 9.454 3.613 3.546 1.00 0.00 C ATOM 0 HA PRO A 33 6.256 3.762 2.683 1.00 0.00 H new ATOM 0 HB2 PRO A 33 7.045 1.258 3.219 1.00 0.00 H new ATOM 0 HB3 PRO A 33 7.761 2.099 1.858 1.00 0.00 H new ATOM 0 HG2 PRO A 33 8.907 1.834 4.707 1.00 0.00 H new ATOM 0 HG3 PRO A 33 9.716 1.463 3.197 1.00 0.00 H new ATOM 0 HD2 PRO A 33 10.108 3.907 4.367 1.00 0.00 H new ATOM 0 HD3 PRO A 33 10.000 3.798 2.621 1.00 0.00 H new ATOM 545 N VAL A 34 5.134 4.050 4.798 1.00 0.00 N ATOM 546 CA VAL A 34 4.317 3.998 6.042 1.00 0.00 C ATOM 547 C VAL A 34 3.166 2.998 5.965 1.00 0.00 C ATOM 548 O VAL A 34 3.219 1.947 6.571 1.00 0.00 O ATOM 549 CB VAL A 34 3.752 5.400 6.330 1.00 0.00 C ATOM 550 CG1 VAL A 34 2.939 5.362 7.633 1.00 0.00 C ATOM 551 CG2 VAL A 34 4.913 6.373 6.540 1.00 0.00 C ATOM 0 H VAL A 34 4.791 4.677 4.070 1.00 0.00 H new ATOM 0 HA VAL A 34 4.975 3.664 6.844 1.00 0.00 H new ATOM 0 HB VAL A 34 3.127 5.714 5.494 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.537 6.354 7.840 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.118 4.652 7.529 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.584 5.053 8.455 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.520 7.369 6.745 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.518 6.041 7.384 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.529 6.403 5.641 1.00 0.00 H new ATOM 561 N LYS A 35 2.157 3.351 5.219 1.00 0.00 N ATOM 562 CA LYS A 35 0.986 2.434 5.094 1.00 0.00 C ATOM 563 C LYS A 35 1.074 1.511 3.888 1.00 0.00 C ATOM 564 O LYS A 35 1.636 1.855 2.869 1.00 0.00 O ATOM 565 CB LYS A 35 -0.290 3.258 4.984 1.00 0.00 C ATOM 566 CG LYS A 35 -0.398 4.175 6.197 1.00 0.00 C ATOM 567 CD LYS A 35 -1.712 4.948 6.117 1.00 0.00 C ATOM 568 CE LYS A 35 -1.830 5.836 7.355 1.00 0.00 C ATOM 569 NZ LYS A 35 -3.106 6.603 7.307 1.00 0.00 N ATOM 0 H LYS A 35 2.090 4.224 4.695 1.00 0.00 H new ATOM 0 HA LYS A 35 0.981 1.808 5.986 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.279 3.847 4.067 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.158 2.601 4.931 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.360 3.590 7.116 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.445 4.866 6.224 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.740 5.555 5.212 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.554 4.258 6.064 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.796 5.225 8.257 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.984 6.522 7.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.181 7.205 8.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.121 7.199 6.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.908 5.941 7.281 1.00 0.00 H new ATOM 583 N ARG A 36 0.493 0.357 4.072 1.00 0.00 N ATOM 584 CA ARG A 36 0.460 -0.700 3.018 1.00 0.00 C ATOM 585 C ARG A 36 -0.713 -1.628 3.366 1.00 0.00 C ATOM 586 O ARG A 36 -0.803 -2.079 4.492 1.00 0.00 O ATOM 587 CB ARG A 36 1.749 -1.517 3.043 1.00 0.00 C ATOM 588 CG ARG A 36 2.984 -0.757 2.552 1.00 0.00 C ATOM 589 CD ARG A 36 4.182 -1.686 2.742 1.00 0.00 C ATOM 590 NE ARG A 36 5.418 -1.027 2.241 1.00 0.00 N ATOM 591 CZ ARG A 36 6.553 -1.669 2.335 1.00 0.00 C ATOM 592 NH1 ARG A 36 6.568 -2.864 2.861 1.00 0.00 N ATOM 593 NH2 ARG A 36 7.644 -1.100 1.902 1.00 0.00 N ATOM 0 H ARG A 36 0.024 0.094 4.939 1.00 0.00 H new ATOM 0 HA ARG A 36 0.353 -0.251 2.031 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.929 -1.860 4.062 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.614 -2.406 2.427 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.874 -0.478 1.504 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.118 0.166 3.115 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.295 -1.937 3.797 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.016 -2.622 2.208 1.00 0.00 H new ATOM 0 HE ARG A 36 5.381 -0.093 1.832 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.701 -3.286 3.193 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.447 -3.375 2.940 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.605 -0.165 1.496 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.536 -1.590 1.969 1.00 0.00 H new ATOM 607 N GLY A 37 -1.594 -1.912 2.444 1.00 0.00 N ATOM 608 CA GLY A 37 -2.714 -2.821 2.839 1.00 0.00 C ATOM 609 C GLY A 37 -3.693 -3.152 1.710 1.00 0.00 C ATOM 610 O GLY A 37 -3.466 -2.809 0.566 1.00 0.00 O ATOM 0 H GLY A 37 -1.594 -1.575 1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.293 -3.751 3.221 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.266 -2.361 3.658 1.00 0.00 H new ATOM 614 N CYS A 38 -4.761 -3.815 2.086 1.00 0.00 N ATOM 615 CA CYS A 38 -5.812 -4.209 1.095 1.00 0.00 C ATOM 616 C CYS A 38 -6.918 -3.160 0.969 1.00 0.00 C ATOM 617 O CYS A 38 -7.576 -2.814 1.931 1.00 0.00 O ATOM 618 CB CYS A 38 -6.487 -5.525 1.499 1.00 0.00 C ATOM 619 SG CYS A 38 -5.567 -7.082 1.439 1.00 0.00 S ATOM 0 H CYS A 38 -4.951 -4.102 3.046 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.291 -4.311 0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.847 -5.402 2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.365 -5.645 0.864 1.00 0.00 H new ATOM 624 N ILE A 39 -7.079 -2.691 -0.234 1.00 0.00 N ATOM 625 CA ILE A 39 -8.112 -1.664 -0.554 1.00 0.00 C ATOM 626 C ILE A 39 -8.882 -2.107 -1.806 1.00 0.00 C ATOM 627 O ILE A 39 -8.944 -3.269 -2.140 1.00 0.00 O ATOM 628 CB ILE A 39 -7.421 -0.354 -0.835 1.00 0.00 C ATOM 629 CG1 ILE A 39 -6.424 -0.676 -1.937 1.00 0.00 C ATOM 630 CG2 ILE A 39 -6.728 0.118 0.376 1.00 0.00 C ATOM 631 CD1 ILE A 39 -5.922 0.610 -2.507 1.00 0.00 C ATOM 0 H ILE A 39 -6.521 -2.985 -1.035 1.00 0.00 H new ATOM 0 HA ILE A 39 -8.802 -1.549 0.282 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.114 0.435 -1.129 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.596 -1.264 -1.540 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.898 -1.276 -2.714 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.231 1.065 0.165 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.452 0.259 1.178 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.987 -0.620 0.682 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.204 0.401 -3.300 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.758 1.178 -2.915 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.437 1.191 -1.723 1.00 0.00 H new ATOM 643 N ASP A 40 -9.415 -1.110 -2.452 1.00 0.00 N ATOM 644 CA ASP A 40 -10.214 -1.229 -3.688 1.00 0.00 C ATOM 645 C ASP A 40 -9.449 -0.381 -4.698 1.00 0.00 C ATOM 646 O ASP A 40 -9.001 -0.866 -5.715 1.00 0.00 O ATOM 647 CB ASP A 40 -11.621 -0.684 -3.410 1.00 0.00 C ATOM 648 CG ASP A 40 -11.596 0.699 -2.754 1.00 0.00 C ATOM 649 OD1 ASP A 40 -11.285 0.740 -1.575 1.00 0.00 O ATOM 650 OD2 ASP A 40 -11.893 1.638 -3.475 1.00 0.00 O ATOM 0 H ASP A 40 -9.314 -0.144 -2.139 1.00 0.00 H new ATOM 0 HA ASP A 40 -10.343 -2.248 -4.053 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -12.177 -0.628 -4.346 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -12.155 -1.380 -2.763 1.00 0.00 H new ATOM 655 N VAL A 41 -9.321 0.880 -4.390 1.00 0.00 N ATOM 656 CA VAL A 41 -8.578 1.791 -5.303 1.00 0.00 C ATOM 657 C VAL A 41 -7.851 2.803 -4.434 1.00 0.00 C ATOM 658 O VAL A 41 -8.454 3.585 -3.726 1.00 0.00 O ATOM 659 CB VAL A 41 -9.509 2.556 -6.232 1.00 0.00 C ATOM 660 CG1 VAL A 41 -8.593 3.297 -7.222 1.00 0.00 C ATOM 661 CG2 VAL A 41 -10.407 1.584 -6.990 1.00 0.00 C ATOM 0 H VAL A 41 -9.697 1.317 -3.549 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.902 1.196 -5.917 1.00 0.00 H new ATOM 0 HB VAL A 41 -10.153 3.242 -5.681 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.201 3.870 -7.922 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.937 3.973 -6.674 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.991 2.574 -7.772 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.069 2.142 -7.652 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.792 0.905 -7.580 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -11.003 1.010 -6.280 1.00 0.00 H new ATOM 671 N CYS A 42 -6.556 2.747 -4.522 1.00 0.00 N ATOM 672 CA CYS A 42 -5.719 3.675 -3.724 1.00 0.00 C ATOM 673 C CYS A 42 -5.704 5.102 -4.269 1.00 0.00 C ATOM 674 O CYS A 42 -5.859 5.303 -5.457 1.00 0.00 O ATOM 675 CB CYS A 42 -4.331 3.078 -3.693 1.00 0.00 C ATOM 676 SG CYS A 42 -2.922 4.061 -4.242 1.00 0.00 S ATOM 0 H CYS A 42 -6.040 2.096 -5.114 1.00 0.00 H new ATOM 0 HA CYS A 42 -6.136 3.774 -2.722 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.132 2.769 -2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.352 2.173 -4.300 1.00 0.00 H new ATOM 681 N PRO A 43 -5.523 6.059 -3.391 1.00 0.00 N ATOM 682 CA PRO A 43 -5.483 7.500 -3.771 1.00 0.00 C ATOM 683 C PRO A 43 -4.424 7.808 -4.844 1.00 0.00 C ATOM 684 O PRO A 43 -3.627 6.966 -5.209 1.00 0.00 O ATOM 685 CB PRO A 43 -5.205 8.239 -2.475 1.00 0.00 C ATOM 686 CG PRO A 43 -5.703 7.263 -1.381 1.00 0.00 C ATOM 687 CD PRO A 43 -5.340 5.864 -1.920 1.00 0.00 C ATOM 0 HA PRO A 43 -6.422 7.811 -4.229 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.144 8.461 -2.360 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -5.736 9.190 -2.435 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.219 7.458 -0.424 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.777 7.361 -1.220 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.319 5.579 -1.667 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.995 5.088 -1.524 1.00 0.00 H new ATOM 695 N LYS A 44 -4.447 9.024 -5.318 1.00 0.00 N ATOM 696 CA LYS A 44 -3.464 9.438 -6.366 1.00 0.00 C ATOM 697 C LYS A 44 -2.145 9.876 -5.726 1.00 0.00 C ATOM 698 O LYS A 44 -2.145 10.591 -4.745 1.00 0.00 O ATOM 699 CB LYS A 44 -4.050 10.598 -7.171 1.00 0.00 C ATOM 700 CG LYS A 44 -3.025 11.032 -8.226 1.00 0.00 C ATOM 701 CD LYS A 44 -3.619 12.173 -9.051 1.00 0.00 C ATOM 702 CE LYS A 44 -2.596 12.602 -10.110 1.00 0.00 C ATOM 703 NZ LYS A 44 -1.343 13.075 -9.455 1.00 0.00 N ATOM 0 H LYS A 44 -5.102 9.750 -5.027 1.00 0.00 H new ATOM 0 HA LYS A 44 -3.267 8.589 -7.021 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.980 10.293 -7.651 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.290 11.432 -6.512 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.102 11.355 -7.745 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.770 10.192 -8.872 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.544 11.851 -9.529 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.870 13.015 -8.405 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.375 11.765 -10.772 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.014 13.396 -10.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.998 13.928 -9.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -1.536 13.298 -8.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -0.620 12.329 -9.510 1.00 0.00 H new ATOM 717 N SER A 45 -1.059 9.435 -6.307 1.00 0.00 N ATOM 718 CA SER A 45 0.286 9.798 -5.770 1.00 0.00 C ATOM 719 C SER A 45 0.556 11.304 -5.761 1.00 0.00 C ATOM 720 O SER A 45 0.897 11.888 -6.771 1.00 0.00 O ATOM 721 CB SER A 45 1.348 9.096 -6.609 1.00 0.00 C ATOM 722 OG SER A 45 1.070 7.720 -6.391 1.00 0.00 O ATOM 0 H SER A 45 -1.046 8.837 -7.133 1.00 0.00 H new ATOM 0 HA SER A 45 0.318 9.475 -4.729 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.270 9.361 -7.663 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.356 9.360 -6.288 1.00 0.00 H new ATOM 0 HG SER A 45 0.399 7.630 -5.682 1.00 0.00 H new ATOM 728 N SER A 46 0.393 11.891 -4.605 1.00 0.00 N ATOM 729 CA SER A 46 0.630 13.357 -4.472 1.00 0.00 C ATOM 730 C SER A 46 2.123 13.562 -4.229 1.00 0.00 C ATOM 731 O SER A 46 2.786 12.672 -3.743 1.00 0.00 O ATOM 732 CB SER A 46 -0.171 13.892 -3.289 1.00 0.00 C ATOM 733 OG SER A 46 0.390 13.219 -2.171 1.00 0.00 O ATOM 0 H SER A 46 0.106 11.418 -3.748 1.00 0.00 H new ATOM 0 HA SER A 46 0.317 13.887 -5.372 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.073 14.974 -3.196 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.234 13.676 -3.395 1.00 0.00 H new ATOM 0 HG SER A 46 -0.068 13.505 -1.353 1.00 0.00 H new ATOM 739 N LEU A 47 2.632 14.715 -4.559 1.00 0.00 N ATOM 740 CA LEU A 47 4.088 14.958 -4.341 1.00 0.00 C ATOM 741 C LEU A 47 4.516 14.694 -2.890 1.00 0.00 C ATOM 742 O LEU A 47 5.632 14.294 -2.629 1.00 0.00 O ATOM 743 CB LEU A 47 4.385 16.410 -4.720 1.00 0.00 C ATOM 744 CG LEU A 47 5.868 16.761 -4.484 1.00 0.00 C ATOM 745 CD1 LEU A 47 6.778 15.872 -5.347 1.00 0.00 C ATOM 746 CD2 LEU A 47 6.084 18.218 -4.899 1.00 0.00 C ATOM 0 H LEU A 47 2.112 15.493 -4.966 1.00 0.00 H new ATOM 0 HA LEU A 47 4.655 14.265 -4.962 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.133 16.573 -5.768 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.754 17.077 -4.133 1.00 0.00 H new ATOM 0 HG LEU A 47 6.112 16.605 -3.433 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.820 16.135 -5.167 1.00 0.00 H new ATOM 0 HD12 LEU A 47 6.617 14.826 -5.087 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.543 16.024 -6.400 1.00 0.00 H new ATOM 0 HD21 LEU A 47 7.128 18.490 -4.741 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.833 18.337 -5.953 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.445 18.866 -4.299 1.00 0.00 H new ATOM 758 N LEU A 48 3.614 14.926 -1.979 1.00 0.00 N ATOM 759 CA LEU A 48 3.942 14.701 -0.542 1.00 0.00 C ATOM 760 C LEU A 48 3.796 13.246 -0.102 1.00 0.00 C ATOM 761 O LEU A 48 4.472 12.817 0.812 1.00 0.00 O ATOM 762 CB LEU A 48 3.032 15.538 0.324 1.00 0.00 C ATOM 763 CG LEU A 48 3.336 17.063 0.310 1.00 0.00 C ATOM 764 CD1 LEU A 48 4.732 17.336 0.886 1.00 0.00 C ATOM 765 CD2 LEU A 48 3.276 17.651 -1.108 1.00 0.00 C ATOM 0 H LEU A 48 2.668 15.260 -2.164 1.00 0.00 H new ATOM 0 HA LEU A 48 4.988 14.983 -0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.003 15.384 -0.001 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.099 15.178 1.351 1.00 0.00 H new ATOM 0 HG LEU A 48 2.570 17.540 0.921 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.929 18.408 0.869 1.00 0.00 H new ATOM 0 HD12 LEU A 48 4.779 16.975 1.913 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.481 16.820 0.285 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.495 18.718 -1.069 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.011 17.153 -1.740 1.00 0.00 H new ATOM 0 HD23 LEU A 48 2.279 17.500 -1.523 1.00 0.00 H new ATOM 777 N ILE A 49 2.922 12.520 -0.746 1.00 0.00 N ATOM 778 CA ILE A 49 2.732 11.091 -0.363 1.00 0.00 C ATOM 779 C ILE A 49 2.602 10.268 -1.635 1.00 0.00 C ATOM 780 O ILE A 49 1.873 10.614 -2.542 1.00 0.00 O ATOM 781 CB ILE A 49 1.453 10.864 0.449 1.00 0.00 C ATOM 782 CG1 ILE A 49 1.470 11.640 1.770 1.00 0.00 C ATOM 783 CG2 ILE A 49 1.348 9.362 0.759 1.00 0.00 C ATOM 784 CD1 ILE A 49 0.821 13.009 1.557 1.00 0.00 C ATOM 0 H ILE A 49 2.337 12.850 -1.513 1.00 0.00 H new ATOM 0 HA ILE A 49 3.589 10.801 0.245 1.00 0.00 H new ATOM 0 HB ILE A 49 0.603 11.217 -0.135 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.932 11.085 2.539 1.00 0.00 H new ATOM 0 HG13 ILE A 49 2.495 11.761 2.122 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.444 9.172 1.338 1.00 0.00 H new ATOM 0 HG22 ILE A 49 1.306 8.800 -0.174 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.219 9.047 1.333 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.830 13.566 2.494 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.378 13.562 0.801 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.208 12.876 1.224 1.00 0.00 H new ATOM 796 N LYS A 50 3.312 9.179 -1.656 1.00 0.00 N ATOM 797 CA LYS A 50 3.268 8.302 -2.850 1.00 0.00 C ATOM 798 C LYS A 50 2.244 7.209 -2.628 1.00 0.00 C ATOM 799 O LYS A 50 2.522 6.219 -1.982 1.00 0.00 O ATOM 800 CB LYS A 50 4.635 7.666 -3.082 1.00 0.00 C ATOM 801 CG LYS A 50 4.615 6.967 -4.444 1.00 0.00 C ATOM 802 CD LYS A 50 5.995 6.357 -4.695 1.00 0.00 C ATOM 803 CE LYS A 50 6.026 5.743 -6.099 1.00 0.00 C ATOM 804 NZ LYS A 50 5.007 4.662 -6.216 1.00 0.00 N ATOM 0 H LYS A 50 3.918 8.860 -0.900 1.00 0.00 H new ATOM 0 HA LYS A 50 2.996 8.898 -3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.416 8.426 -3.056 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.860 6.950 -2.291 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.849 6.192 -4.461 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.366 7.678 -5.232 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.766 7.122 -4.602 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.210 5.594 -3.947 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.834 6.515 -6.845 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.018 5.340 -6.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.097 4.199 -7.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.157 3.961 -5.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.055 5.071 -6.124 1.00 0.00 H new ATOM 818 N TYR A 51 1.084 7.420 -3.172 1.00 0.00 N ATOM 819 CA TYR A 51 0.013 6.408 -3.017 1.00 0.00 C ATOM 820 C TYR A 51 0.250 5.440 -4.170 1.00 0.00 C ATOM 821 O TYR A 51 -0.294 5.586 -5.246 1.00 0.00 O ATOM 822 CB TYR A 51 -1.353 7.069 -3.158 1.00 0.00 C ATOM 823 CG TYR A 51 -1.582 8.112 -2.059 1.00 0.00 C ATOM 824 CD1 TYR A 51 -1.177 9.415 -2.236 1.00 0.00 C ATOM 825 CD2 TYR A 51 -2.211 7.769 -0.883 1.00 0.00 C ATOM 826 CE1 TYR A 51 -1.395 10.361 -1.263 1.00 0.00 C ATOM 827 CE2 TYR A 51 -2.430 8.718 0.097 1.00 0.00 C ATOM 828 CZ TYR A 51 -2.023 10.020 -0.089 1.00 0.00 C ATOM 829 OH TYR A 51 -2.238 10.971 0.888 1.00 0.00 O ATOM 0 H TYR A 51 0.832 8.246 -3.715 1.00 0.00 H new ATOM 0 HA TYR A 51 0.031 5.917 -2.044 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -1.430 7.545 -4.136 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.134 6.310 -3.110 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.681 9.698 -3.152 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -2.535 6.751 -0.726 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.071 11.379 -1.422 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -2.924 8.437 1.015 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.695 10.559 1.651 1.00 0.00 H new ATOM 839 N MET A 52 1.071 4.465 -3.895 1.00 0.00 N ATOM 840 CA MET A 52 1.393 3.454 -4.936 1.00 0.00 C ATOM 841 C MET A 52 0.309 2.390 -4.895 1.00 0.00 C ATOM 842 O MET A 52 0.291 1.544 -4.027 1.00 0.00 O ATOM 843 CB MET A 52 2.753 2.846 -4.618 1.00 0.00 C ATOM 844 CG MET A 52 3.146 1.866 -5.728 1.00 0.00 C ATOM 845 SD MET A 52 4.701 0.963 -5.514 1.00 0.00 S ATOM 846 CE MET A 52 4.010 -0.485 -4.676 1.00 0.00 C ATOM 0 H MET A 52 1.531 4.326 -2.996 1.00 0.00 H new ATOM 0 HA MET A 52 1.433 3.899 -5.930 1.00 0.00 H new ATOM 0 HB2 MET A 52 3.503 3.632 -4.530 1.00 0.00 H new ATOM 0 HB3 MET A 52 2.717 2.330 -3.658 1.00 0.00 H new ATOM 0 HG2 MET A 52 2.343 1.137 -5.836 1.00 0.00 H new ATOM 0 HG3 MET A 52 3.202 2.420 -6.665 1.00 0.00 H new ATOM 0 HE1 MET A 52 4.761 -0.914 -4.013 1.00 0.00 H new ATOM 0 HE2 MET A 52 3.139 -0.187 -4.093 1.00 0.00 H new ATOM 0 HE3 MET A 52 3.714 -1.227 -5.417 1.00 0.00 H new ATOM 856 N CYS A 53 -0.564 2.469 -5.857 1.00 0.00 N ATOM 857 CA CYS A 53 -1.682 1.490 -5.932 1.00 0.00 C ATOM 858 C CYS A 53 -1.220 0.275 -6.745 1.00 0.00 C ATOM 859 O CYS A 53 -0.314 0.375 -7.549 1.00 0.00 O ATOM 860 CB CYS A 53 -2.864 2.170 -6.620 1.00 0.00 C ATOM 861 SG CYS A 53 -3.150 3.919 -6.244 1.00 0.00 S ATOM 0 H CYS A 53 -0.552 3.171 -6.597 1.00 0.00 H new ATOM 0 HA CYS A 53 -1.980 1.158 -4.938 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -2.728 2.074 -7.697 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.768 1.617 -6.363 1.00 0.00 H new ATOM 866 N CYS A 54 -1.859 -0.838 -6.512 1.00 0.00 N ATOM 867 CA CYS A 54 -1.502 -2.090 -7.244 1.00 0.00 C ATOM 868 C CYS A 54 -2.609 -3.120 -7.032 1.00 0.00 C ATOM 869 O CYS A 54 -3.692 -2.753 -6.619 1.00 0.00 O ATOM 870 CB CYS A 54 -0.137 -2.618 -6.730 1.00 0.00 C ATOM 871 SG CYS A 54 0.126 -3.075 -5.000 1.00 0.00 S ATOM 0 H CYS A 54 -2.620 -0.936 -5.840 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.408 -1.893 -8.312 1.00 0.00 H new ATOM 0 HB2 CYS A 54 0.105 -3.497 -7.327 1.00 0.00 H new ATOM 0 HB3 CYS A 54 0.605 -1.856 -6.970 1.00 0.00 H new ATOM 876 N ASN A 55 -2.342 -4.370 -7.307 1.00 0.00 N ATOM 877 CA ASN A 55 -3.427 -5.382 -7.111 1.00 0.00 C ATOM 878 C ASN A 55 -3.027 -6.748 -6.557 1.00 0.00 C ATOM 879 O ASN A 55 -3.798 -7.354 -5.840 1.00 0.00 O ATOM 880 CB ASN A 55 -4.118 -5.604 -8.449 1.00 0.00 C ATOM 881 CG ASN A 55 -3.133 -6.284 -9.402 1.00 0.00 C ATOM 882 OD1 ASN A 55 -2.016 -5.845 -9.588 1.00 0.00 O ATOM 883 ND2 ASN A 55 -3.511 -7.365 -10.026 1.00 0.00 N ATOM 0 H ASN A 55 -1.450 -4.728 -7.648 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.063 -4.948 -6.339 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -5.006 -6.223 -8.318 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -4.451 -4.653 -8.865 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.870 -7.836 -10.665 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -4.448 -7.740 -9.875 1.00 0.00 H new ATOM 890 N THR A 56 -1.855 -7.212 -6.880 1.00 0.00 N ATOM 891 CA THR A 56 -1.453 -8.546 -6.356 1.00 0.00 C ATOM 892 C THR A 56 -0.808 -8.615 -4.997 1.00 0.00 C ATOM 893 O THR A 56 -0.325 -7.655 -4.433 1.00 0.00 O ATOM 894 CB THR A 56 -0.510 -9.196 -7.340 1.00 0.00 C ATOM 895 OG1 THR A 56 0.182 -8.130 -7.976 1.00 0.00 O ATOM 896 CG2 THR A 56 -1.348 -9.869 -8.380 1.00 0.00 C ATOM 0 H THR A 56 -1.171 -6.739 -7.470 1.00 0.00 H new ATOM 0 HA THR A 56 -2.407 -9.058 -6.233 1.00 0.00 H new ATOM 0 HB THR A 56 0.167 -9.905 -6.863 1.00 0.00 H new ATOM 0 HG1 THR A 56 0.815 -8.495 -8.630 1.00 0.00 H new ATOM 0 HG21 THR A 56 -0.701 -10.352 -9.112 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.983 -10.618 -7.907 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.972 -9.128 -8.880 1.00 0.00 H new ATOM 904 N ASP A 57 -0.829 -9.825 -4.518 1.00 0.00 N ATOM 905 CA ASP A 57 -0.233 -10.056 -3.183 1.00 0.00 C ATOM 906 C ASP A 57 1.201 -9.595 -3.341 1.00 0.00 C ATOM 907 O ASP A 57 1.758 -9.736 -4.412 1.00 0.00 O ATOM 908 CB ASP A 57 -0.173 -11.528 -2.781 1.00 0.00 C ATOM 909 CG ASP A 57 -1.309 -12.416 -3.296 1.00 0.00 C ATOM 910 OD1 ASP A 57 -1.500 -12.482 -4.498 1.00 0.00 O ATOM 911 OD2 ASP A 57 -1.926 -12.998 -2.422 1.00 0.00 O ATOM 0 H ASP A 57 -1.223 -10.644 -4.982 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.827 -9.543 -2.426 1.00 0.00 H new ATOM 0 HB2 ASP A 57 0.772 -11.941 -3.134 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -0.159 -11.586 -1.693 1.00 0.00 H new ATOM 916 N LYS A 58 1.730 -9.069 -2.269 1.00 0.00 N ATOM 917 CA LYS A 58 3.135 -8.549 -2.220 1.00 0.00 C ATOM 918 C LYS A 58 3.454 -7.282 -2.996 1.00 0.00 C ATOM 919 O LYS A 58 4.366 -6.550 -2.669 1.00 0.00 O ATOM 920 CB LYS A 58 4.050 -9.606 -2.714 1.00 0.00 C ATOM 921 CG LYS A 58 3.775 -10.877 -1.893 1.00 0.00 C ATOM 922 CD LYS A 58 4.557 -12.064 -2.466 1.00 0.00 C ATOM 923 CE LYS A 58 4.025 -12.410 -3.863 1.00 0.00 C ATOM 924 NZ LYS A 58 4.724 -13.621 -4.375 1.00 0.00 N ATOM 0 H LYS A 58 1.226 -8.973 -1.387 1.00 0.00 H new ATOM 0 HA LYS A 58 3.267 -8.279 -1.172 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.884 -9.792 -3.775 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.089 -9.296 -2.604 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.059 -10.714 -0.853 1.00 0.00 H new ATOM 0 HG3 LYS A 58 2.708 -11.099 -1.901 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.618 -11.820 -2.521 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.462 -12.927 -1.806 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.950 -12.588 -3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.183 -11.572 -4.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.363 -13.856 -5.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.746 -13.435 -4.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.552 -14.419 -3.731 1.00 0.00 H new ATOM 938 N CYS A 59 2.669 -7.096 -4.004 1.00 0.00 N ATOM 939 CA CYS A 59 2.817 -5.907 -4.906 1.00 0.00 C ATOM 940 C CYS A 59 3.082 -4.614 -4.144 1.00 0.00 C ATOM 941 O CYS A 59 3.943 -3.842 -4.512 1.00 0.00 O ATOM 942 CB CYS A 59 1.547 -5.692 -5.755 1.00 0.00 C ATOM 943 SG CYS A 59 0.010 -5.091 -5.003 1.00 0.00 S ATOM 0 H CYS A 59 1.908 -7.726 -4.258 1.00 0.00 H new ATOM 0 HA CYS A 59 3.676 -6.131 -5.539 1.00 0.00 H new ATOM 0 HB2 CYS A 59 1.809 -4.992 -6.549 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.317 -6.645 -6.232 1.00 0.00 H new ATOM 948 N ASN A 60 2.339 -4.408 -3.096 1.00 0.00 N ATOM 949 CA ASN A 60 2.539 -3.167 -2.302 1.00 0.00 C ATOM 950 C ASN A 60 3.615 -3.340 -1.222 1.00 0.00 C ATOM 951 O ASN A 60 4.623 -3.948 -1.545 1.00 0.00 O ATOM 952 CB ASN A 60 1.205 -2.792 -1.673 1.00 0.00 C ATOM 953 CG ASN A 60 0.689 -3.872 -0.718 1.00 0.00 C ATOM 954 OD1 ASN A 60 0.589 -5.036 -1.051 1.00 0.00 O ATOM 955 ND2 ASN A 60 0.349 -3.514 0.489 1.00 0.00 N ATOM 956 OXT ASN A 60 3.380 -2.858 -0.127 1.00 0.00 O ATOM 0 H ASN A 60 1.610 -5.036 -2.757 1.00 0.00 H new ATOM 0 HA ASN A 60 2.890 -2.374 -2.962 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.313 -1.852 -1.131 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.469 -2.624 -2.460 1.00 0.00 H new ATOM 0 HD21 ASN A 60 0.001 -4.210 1.148 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.431 -2.538 0.774 1.00 0.00 H new TER 963 ASN A 60