USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 493 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 57 ASN : amide:sc= 1.13 K(o=2.2,f=-8.7!) USER MOD Set 1.2: A 58 LYS NZ :NH3+ 161:sc= 1.03 (180deg=-0.516) USER MOD Set 2.1: A 24 MET CE :methyl -177:sc= 0 (180deg=-0.0144) USER MOD Set 2.2: A 51 TYR OH : rot -105:sc= 0.498 USER MOD Single : A 1 LEU N :NH3+ 145:sc= 0.108 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -155:sc= 0.379 (180deg=0.129) USER MOD Single : A 4 ASN : amide:sc= 0.139 K(o=0.14,f=-2.2!) USER MOD Single : A 5 GLN : amide:sc= -1.51 K(o=-1.5,f=-2.6) USER MOD Single : A 12 LYS NZ :NH3+ -161:sc= 1.22 (180deg=0.539) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0102) USER MOD Single : A 18 LYS NZ :NH3+ -152:sc= 1.2 (180deg=0.1) USER MOD Single : A 19 ASN : amide:sc= -0.16 X(o=-0.16,f=-0.38) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 1.15 (180deg=1.14) USER MOD Single : A 25 THR OG1 : rot 40:sc= 1.19 USER MOD Single : A 26 MET CE :methyl -137:sc= 0 (180deg=-0.0213) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.872 USER MOD Single : A 46 SER OG : rot 180:sc= 0.098 USER MOD Single : A 50 LYS NZ :NH3+ -161:sc= 1.28 (180deg=0.973) USER MOD Single : A 52 MET CE :methyl 180:sc= -0.0335 (180deg=-0.0335) USER MOD Single : A 55 ASN :FLIP amide:sc= -0.533 F(o=-1.1,f=-0.53) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.43 USER MOD Single : A 60 ASN : amide:sc= 1.35 K(o=1.4,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.044 -4.263 -3.380 1.00 0.67 N ATOM 2 CA LEU A 1 -11.574 -4.263 -3.478 1.00 0.54 C ATOM 3 C LEU A 1 -11.014 -4.669 -2.119 1.00 0.50 C ATOM 4 O LEU A 1 -11.615 -4.324 -1.100 1.00 0.56 O ATOM 5 CB LEU A 1 -11.068 -2.875 -3.904 1.00 0.49 C ATOM 6 CG LEU A 1 -9.542 -2.695 -3.813 1.00 0.43 C ATOM 7 CD1 LEU A 1 -8.820 -3.471 -4.915 1.00 0.47 C ATOM 8 CD2 LEU A 1 -9.219 -1.204 -3.948 1.00 0.48 C ATOM 0 H1 LEU A 1 -13.431 -3.498 -3.969 1.00 0.67 H new ATOM 0 H2 LEU A 1 -13.414 -5.177 -3.711 1.00 0.67 H new ATOM 0 H3 LEU A 1 -13.326 -4.114 -2.390 1.00 0.67 H new ATOM 0 HA LEU A 1 -11.239 -4.971 -4.235 1.00 0.54 H new ATOM 0 HB2 LEU A 1 -11.382 -2.687 -4.931 1.00 0.49 H new ATOM 0 HB3 LEU A 1 -11.548 -2.120 -3.281 1.00 0.49 H new ATOM 0 HG LEU A 1 -9.201 -3.081 -2.853 1.00 0.43 H new ATOM 0 HD11 LEU A 1 -7.744 -3.321 -4.821 1.00 0.47 H new ATOM 0 HD12 LEU A 1 -9.048 -4.533 -4.822 1.00 0.47 H new ATOM 0 HD13 LEU A 1 -9.152 -3.113 -5.889 1.00 0.47 H new ATOM 0 HD21 LEU A 1 -8.141 -1.058 -3.886 1.00 0.48 H new ATOM 0 HD22 LEU A 1 -9.579 -0.839 -4.910 1.00 0.48 H new ATOM 0 HD23 LEU A 1 -9.707 -0.652 -3.145 1.00 0.48 H new ATOM 20 N LYS A 2 -9.910 -5.418 -2.110 1.00 0.50 N ATOM 21 CA LYS A 2 -9.178 -5.764 -0.906 1.00 0.54 C ATOM 22 C LYS A 2 -7.692 -5.577 -1.209 1.00 0.63 C ATOM 23 O LYS A 2 -7.286 -5.774 -2.356 1.00 0.70 O ATOM 24 CB LYS A 2 -9.495 -7.212 -0.491 1.00 0.67 C ATOM 25 CG LYS A 2 -11.002 -7.424 -0.290 1.00 1.45 C ATOM 26 CD LYS A 2 -11.363 -8.870 0.074 1.00 1.41 C ATOM 27 CE LYS A 2 -10.772 -9.277 1.431 1.00 2.80 C ATOM 28 NZ LYS A 2 -11.390 -10.509 1.968 1.00 3.34 N ATOM 0 H LYS A 2 -9.498 -5.805 -2.959 1.00 0.50 H new ATOM 0 HA LYS A 2 -9.466 -5.126 -0.071 1.00 0.54 H new ATOM 0 HB2 LYS A 2 -9.129 -7.899 -1.254 1.00 0.67 H new ATOM 0 HB3 LYS A 2 -8.967 -7.451 0.432 1.00 0.67 H new ATOM 0 HG2 LYS A 2 -11.355 -6.758 0.498 1.00 1.45 H new ATOM 0 HG3 LYS A 2 -11.527 -7.143 -1.203 1.00 1.45 H new ATOM 0 HD2 LYS A 2 -12.447 -8.979 0.102 1.00 1.41 H new ATOM 0 HD3 LYS A 2 -10.995 -9.543 -0.700 1.00 1.41 H new ATOM 0 HE2 LYS A 2 -9.698 -9.429 1.326 1.00 2.80 H new ATOM 0 HE3 LYS A 2 -10.911 -8.464 2.143 1.00 2.80 H new ATOM 0 HZ1 LYS A 2 -11.299 -10.520 3.004 1.00 3.34 H new ATOM 0 HZ2 LYS A 2 -12.397 -10.534 1.709 1.00 3.34 H new ATOM 0 HZ3 LYS A 2 -10.909 -11.341 1.570 1.00 3.34 H new ATOM 42 N CYS A 3 -6.908 -5.192 -0.202 1.00 0.75 N ATOM 43 CA CYS A 3 -5.461 -5.047 -0.281 1.00 0.84 C ATOM 44 C CYS A 3 -4.808 -6.132 0.562 1.00 0.61 C ATOM 45 O CYS A 3 -5.480 -6.902 1.249 1.00 0.80 O ATOM 46 CB CYS A 3 -4.994 -3.679 0.224 1.00 1.09 C ATOM 47 SG CYS A 3 -5.694 -2.226 -0.545 1.00 1.98 S ATOM 0 H CYS A 3 -7.279 -4.966 0.721 1.00 0.75 H new ATOM 0 HA CYS A 3 -5.172 -5.137 -1.328 1.00 0.84 H new ATOM 0 HB2 CYS A 3 -5.203 -3.627 1.292 1.00 1.09 H new ATOM 0 HB3 CYS A 3 -3.911 -3.631 0.109 1.00 1.09 H new ATOM 52 N ASN A 4 -3.482 -6.181 0.505 1.00 0.75 N ATOM 53 CA ASN A 4 -2.669 -7.179 1.172 1.00 0.80 C ATOM 54 C ASN A 4 -2.157 -6.666 2.504 1.00 0.73 C ATOM 55 O ASN A 4 -2.523 -5.588 2.984 1.00 0.93 O ATOM 56 CB ASN A 4 -1.478 -7.525 0.274 1.00 1.19 C ATOM 57 CG ASN A 4 -1.876 -8.443 -0.862 1.00 1.22 C ATOM 58 OD1 ASN A 4 -2.561 -9.438 -0.642 1.00 1.44 O ATOM 59 ND2 ASN A 4 -1.428 -8.118 -2.065 1.00 1.45 N ATOM 0 H ASN A 4 -2.931 -5.505 -0.024 1.00 0.75 H new ATOM 0 HA ASN A 4 -3.281 -8.062 1.357 1.00 0.80 H new ATOM 0 HB2 ASN A 4 -1.051 -6.608 -0.133 1.00 1.19 H new ATOM 0 HB3 ASN A 4 -0.700 -8.002 0.870 1.00 1.19 H new ATOM 0 HD21 ASN A 4 -1.649 -8.707 -2.868 1.00 1.45 H new ATOM 0 HD22 ASN A 4 -0.862 -7.278 -2.189 1.00 1.45 H new ATOM 66 N GLN A 5 -1.310 -7.495 3.110 1.00 1.46 N ATOM 67 CA GLN A 5 -0.681 -7.186 4.367 1.00 1.67 C ATOM 68 C GLN A 5 0.784 -6.889 4.076 1.00 1.80 C ATOM 69 O GLN A 5 1.235 -6.981 2.936 1.00 2.79 O ATOM 70 CB GLN A 5 -0.940 -8.323 5.365 1.00 2.99 C ATOM 71 CG GLN A 5 -1.159 -9.695 4.698 1.00 4.98 C ATOM 72 CD GLN A 5 0.100 -10.045 3.893 1.00 7.15 C ATOM 73 OE1 GLN A 5 1.217 -9.805 4.339 1.00 7.98 O ATOM 74 NE2 GLN A 5 -0.059 -10.522 2.662 1.00 8.45 N ATOM 0 H GLN A 5 -1.047 -8.404 2.730 1.00 1.46 H new ATOM 0 HA GLN A 5 -1.096 -6.301 4.849 1.00 1.67 H new ATOM 0 HB2 GLN A 5 -0.095 -8.393 6.050 1.00 2.99 H new ATOM 0 HB3 GLN A 5 -1.817 -8.076 5.964 1.00 2.99 H new ATOM 0 HG2 GLN A 5 -1.352 -10.458 5.452 1.00 4.98 H new ATOM 0 HG3 GLN A 5 -2.031 -9.665 4.045 1.00 4.98 H new ATOM 0 HE21 GLN A 5 -0.995 -10.716 2.307 1.00 8.45 H new ATOM 0 HE22 GLN A 5 0.755 -10.694 2.073 1.00 8.45 H new ATOM 83 N LEU A 6 1.511 -6.488 5.108 1.00 1.56 N ATOM 84 CA LEU A 6 2.922 -6.180 5.007 1.00 1.80 C ATOM 85 C LEU A 6 3.737 -7.457 5.185 1.00 1.78 C ATOM 86 O LEU A 6 4.727 -7.657 4.485 1.00 2.84 O ATOM 87 CB LEU A 6 3.301 -5.036 5.964 1.00 2.59 C ATOM 88 CG LEU A 6 2.546 -5.058 7.304 1.00 1.95 C ATOM 89 CD1 LEU A 6 3.430 -4.465 8.402 1.00 2.86 C ATOM 90 CD2 LEU A 6 1.230 -4.264 7.229 1.00 2.10 C ATOM 0 H LEU A 6 1.130 -6.367 6.047 1.00 1.56 H new ATOM 0 HA LEU A 6 3.161 -5.803 4.013 1.00 1.80 H new ATOM 0 HB2 LEU A 6 4.372 -5.083 6.162 1.00 2.59 H new ATOM 0 HB3 LEU A 6 3.110 -4.084 5.468 1.00 2.59 H new ATOM 0 HG LEU A 6 2.304 -6.096 7.532 1.00 1.95 H new ATOM 0 HD11 LEU A 6 2.893 -4.482 9.350 1.00 2.86 H new ATOM 0 HD12 LEU A 6 4.343 -5.054 8.492 1.00 2.86 H new ATOM 0 HD13 LEU A 6 3.685 -3.436 8.148 1.00 2.86 H new ATOM 0 HD21 LEU A 6 0.726 -4.303 8.195 1.00 2.10 H new ATOM 0 HD22 LEU A 6 1.445 -3.226 6.974 1.00 2.10 H new ATOM 0 HD23 LEU A 6 0.585 -4.699 6.465 1.00 2.10 H new ATOM 102 N ILE A 7 3.298 -8.314 6.111 1.00 1.38 N ATOM 103 CA ILE A 7 3.982 -9.531 6.526 1.00 1.86 C ATOM 104 C ILE A 7 3.018 -10.499 7.227 1.00 2.35 C ATOM 105 O ILE A 7 2.724 -11.570 6.701 1.00 2.85 O ATOM 106 CB ILE A 7 5.323 -9.279 7.270 1.00 2.14 C ATOM 107 CG1 ILE A 7 5.594 -7.787 7.582 1.00 3.04 C ATOM 108 CG2 ILE A 7 6.503 -9.883 6.505 1.00 2.78 C ATOM 109 CD1 ILE A 7 6.516 -7.576 8.781 1.00 4.01 C ATOM 0 H ILE A 7 2.420 -8.168 6.609 1.00 1.38 H new ATOM 0 HA ILE A 7 4.309 -10.042 5.621 1.00 1.86 H new ATOM 0 HB ILE A 7 5.220 -9.782 8.231 1.00 2.14 H new ATOM 0 HG12 ILE A 7 6.037 -7.315 6.705 1.00 3.04 H new ATOM 0 HG13 ILE A 7 4.645 -7.285 7.770 1.00 3.04 H new ATOM 0 HG21 ILE A 7 7.427 -9.690 7.050 1.00 2.78 H new ATOM 0 HG22 ILE A 7 6.359 -10.959 6.404 1.00 2.78 H new ATOM 0 HG23 ILE A 7 6.565 -9.431 5.515 1.00 2.78 H new ATOM 0 HD11 ILE A 7 6.663 -6.508 8.943 1.00 4.01 H new ATOM 0 HD12 ILE A 7 6.065 -8.019 9.669 1.00 4.01 H new ATOM 0 HD13 ILE A 7 7.478 -8.050 8.588 1.00 4.01 H new ATOM 121 N PRO A 8 2.513 -10.132 8.410 1.00 2.55 N ATOM 122 CA PRO A 8 1.595 -10.940 9.181 1.00 3.24 C ATOM 123 C PRO A 8 0.205 -10.943 8.534 1.00 3.27 C ATOM 124 O PRO A 8 -0.148 -10.010 7.813 1.00 2.87 O ATOM 125 CB PRO A 8 1.594 -10.348 10.594 1.00 3.69 C ATOM 126 CG PRO A 8 2.190 -8.944 10.457 1.00 3.27 C ATOM 127 CD PRO A 8 2.824 -8.897 9.071 1.00 2.48 C ATOM 0 HA PRO A 8 1.897 -11.987 9.218 1.00 3.24 H new ATOM 0 HB2 PRO A 8 0.583 -10.306 11.000 1.00 3.69 H new ATOM 0 HB3 PRO A 8 2.186 -10.960 11.275 1.00 3.69 H new ATOM 0 HG2 PRO A 8 1.420 -8.180 10.561 1.00 3.27 H new ATOM 0 HG3 PRO A 8 2.932 -8.756 11.233 1.00 3.27 H new ATOM 0 HD2 PRO A 8 2.439 -8.051 8.502 1.00 2.48 H new ATOM 0 HD3 PRO A 8 3.903 -8.765 9.148 1.00 2.48 H new ATOM 135 N PRO A 9 -0.590 -11.999 8.761 1.00 3.80 N ATOM 136 CA PRO A 9 -1.822 -12.222 8.036 1.00 3.85 C ATOM 137 C PRO A 9 -2.924 -11.284 8.518 1.00 3.82 C ATOM 138 O PRO A 9 -3.638 -11.588 9.471 1.00 5.06 O ATOM 139 CB PRO A 9 -2.177 -13.695 8.235 1.00 4.52 C ATOM 140 CG PRO A 9 -1.414 -14.125 9.489 1.00 4.91 C ATOM 141 CD PRO A 9 -0.327 -13.071 9.703 1.00 4.46 C ATOM 0 HA PRO A 9 -1.706 -12.004 6.974 1.00 3.85 H new ATOM 0 HB2 PRO A 9 -3.251 -13.827 8.363 1.00 4.52 H new ATOM 0 HB3 PRO A 9 -1.883 -14.291 7.371 1.00 4.52 H new ATOM 0 HG2 PRO A 9 -2.079 -14.180 10.351 1.00 4.91 H new ATOM 0 HG3 PRO A 9 -0.977 -15.115 9.360 1.00 4.91 H new ATOM 0 HD2 PRO A 9 -0.346 -12.699 10.727 1.00 4.46 H new ATOM 0 HD3 PRO A 9 0.662 -13.497 9.537 1.00 4.46 H new ATOM 149 N PHE A 10 -3.088 -10.170 7.806 1.00 2.67 N ATOM 150 CA PHE A 10 -4.259 -9.314 7.918 1.00 2.56 C ATOM 151 C PHE A 10 -5.030 -9.273 6.616 1.00 1.76 C ATOM 152 O PHE A 10 -6.257 -9.265 6.669 1.00 2.73 O ATOM 153 CB PHE A 10 -3.868 -7.875 8.251 1.00 2.98 C ATOM 154 CG PHE A 10 -2.892 -7.734 9.388 1.00 3.29 C ATOM 155 CD1 PHE A 10 -3.140 -8.391 10.606 1.00 3.44 C ATOM 156 CD2 PHE A 10 -1.715 -6.985 9.215 1.00 4.30 C ATOM 157 CE1 PHE A 10 -2.212 -8.299 11.652 1.00 3.89 C ATOM 158 CE2 PHE A 10 -0.813 -6.850 10.280 1.00 4.84 C ATOM 159 CZ PHE A 10 -1.054 -7.517 11.494 1.00 4.36 C ATOM 0 H PHE A 10 -2.402 -9.836 7.129 1.00 2.67 H new ATOM 0 HA PHE A 10 -4.871 -9.736 8.716 1.00 2.56 H new ATOM 0 HB2 PHE A 10 -3.437 -7.415 7.362 1.00 2.98 H new ATOM 0 HB3 PHE A 10 -4.771 -7.315 8.494 1.00 2.98 H new ATOM 0 HD1 PHE A 10 -4.045 -8.966 10.735 1.00 3.44 H new ATOM 0 HD2 PHE A 10 -1.506 -6.515 8.265 1.00 4.30 H new ATOM 0 HE1 PHE A 10 -2.386 -8.828 12.578 1.00 3.89 H new ATOM 0 HE2 PHE A 10 0.067 -6.234 10.168 1.00 4.84 H new ATOM 0 HZ PHE A 10 -0.348 -7.429 12.307 1.00 4.36 H new ATOM 169 N TRP A 11 -4.309 -9.097 5.485 1.00 1.47 N ATOM 170 CA TRP A 11 -4.894 -8.478 4.294 1.00 1.21 C ATOM 171 C TRP A 11 -5.533 -7.133 4.703 1.00 2.05 C ATOM 172 O TRP A 11 -5.286 -6.646 5.806 1.00 3.26 O ATOM 173 CB TRP A 11 -5.777 -9.460 3.473 1.00 1.12 C ATOM 174 CG TRP A 11 -6.739 -10.372 4.185 1.00 1.73 C ATOM 175 CD1 TRP A 11 -6.435 -11.577 4.724 1.00 2.13 C ATOM 176 CD2 TRP A 11 -8.137 -10.134 4.527 1.00 2.15 C ATOM 177 NE1 TRP A 11 -7.533 -12.083 5.390 1.00 2.76 N ATOM 178 CE2 TRP A 11 -8.615 -11.232 5.303 1.00 2.80 C ATOM 179 CE3 TRP A 11 -9.045 -9.083 4.282 1.00 2.14 C ATOM 180 CZ2 TRP A 11 -9.924 -11.285 5.808 1.00 3.37 C ATOM 181 CZ3 TRP A 11 -10.358 -9.126 4.785 1.00 2.71 C ATOM 182 CH2 TRP A 11 -10.802 -10.223 5.542 1.00 3.32 C ATOM 0 H TRP A 11 -3.333 -9.374 5.381 1.00 1.47 H new ATOM 0 HA TRP A 11 -4.122 -8.235 3.564 1.00 1.21 H new ATOM 0 HB2 TRP A 11 -6.355 -8.865 2.766 1.00 1.12 H new ATOM 0 HB3 TRP A 11 -5.106 -10.088 2.887 1.00 1.12 H new ATOM 0 HD1 TRP A 11 -5.477 -12.068 4.644 1.00 2.13 H new ATOM 0 HE1 TRP A 11 -7.543 -12.975 5.885 1.00 2.76 H new ATOM 0 HE3 TRP A 11 -8.727 -8.231 3.699 1.00 2.14 H new ATOM 0 HZ2 TRP A 11 -10.251 -12.132 6.393 1.00 3.37 H new ATOM 0 HZ3 TRP A 11 -11.033 -8.306 4.587 1.00 2.71 H new ATOM 0 HH2 TRP A 11 -11.814 -10.249 5.917 1.00 3.32 H new ATOM 192 N LYS A 12 -6.261 -6.448 3.823 1.00 1.61 N ATOM 193 CA LYS A 12 -7.239 -5.452 4.275 1.00 2.00 C ATOM 194 C LYS A 12 -8.449 -5.387 3.332 1.00 1.29 C ATOM 195 O LYS A 12 -8.301 -5.640 2.142 1.00 0.80 O ATOM 196 CB LYS A 12 -6.520 -4.102 4.366 1.00 2.80 C ATOM 197 CG LYS A 12 -6.280 -3.688 5.823 1.00 3.08 C ATOM 198 CD LYS A 12 -5.131 -2.678 5.924 1.00 4.35 C ATOM 199 CE LYS A 12 -3.838 -3.326 6.449 1.00 5.08 C ATOM 200 NZ LYS A 12 -3.251 -4.305 5.507 1.00 6.19 N ATOM 0 H LYS A 12 -6.197 -6.558 2.811 1.00 1.61 H new ATOM 0 HA LYS A 12 -7.633 -5.729 5.253 1.00 2.00 H new ATOM 0 HB2 LYS A 12 -5.566 -4.161 3.842 1.00 2.80 H new ATOM 0 HB3 LYS A 12 -7.113 -3.338 3.863 1.00 2.80 H new ATOM 0 HG2 LYS A 12 -7.190 -3.252 6.236 1.00 3.08 H new ATOM 0 HG3 LYS A 12 -6.049 -4.569 6.422 1.00 3.08 H new ATOM 0 HD2 LYS A 12 -4.945 -2.241 4.943 1.00 4.35 H new ATOM 0 HD3 LYS A 12 -5.422 -1.862 6.586 1.00 4.35 H new ATOM 0 HE2 LYS A 12 -3.106 -2.545 6.654 1.00 5.08 H new ATOM 0 HE3 LYS A 12 -4.047 -3.824 7.396 1.00 5.08 H new ATOM 0 HZ1 LYS A 12 -2.595 -4.929 6.019 1.00 6.19 H new ATOM 0 HZ2 LYS A 12 -4.010 -4.875 5.081 1.00 6.19 H new ATOM 0 HZ3 LYS A 12 -2.735 -3.800 4.758 1.00 6.19 H new ATOM 214 N THR A 13 -9.637 -5.038 3.841 1.00 1.58 N ATOM 215 CA THR A 13 -10.775 -4.632 3.016 1.00 1.23 C ATOM 216 C THR A 13 -10.623 -3.158 2.661 1.00 1.18 C ATOM 217 O THR A 13 -10.127 -2.398 3.490 1.00 1.83 O ATOM 218 CB THR A 13 -12.086 -4.851 3.784 1.00 1.82 C ATOM 219 OG1 THR A 13 -12.208 -6.222 4.077 1.00 2.04 O ATOM 220 CG2 THR A 13 -13.323 -4.426 2.982 1.00 1.88 C ATOM 0 H THR A 13 -9.834 -5.030 4.842 1.00 1.58 H new ATOM 0 HA THR A 13 -10.801 -5.231 2.106 1.00 1.23 H new ATOM 0 HB THR A 13 -12.043 -4.238 4.684 1.00 1.82 H new ATOM 0 HG1 THR A 13 -13.041 -6.378 4.570 1.00 2.04 H new ATOM 0 HG21 THR A 13 -14.220 -4.604 3.575 1.00 1.88 H new ATOM 0 HG22 THR A 13 -13.253 -3.366 2.739 1.00 1.88 H new ATOM 0 HG23 THR A 13 -13.376 -5.006 2.061 1.00 1.88 H new ATOM 228 N CYS A 14 -11.073 -2.758 1.464 1.00 0.68 N ATOM 229 CA CYS A 14 -11.072 -1.367 1.019 1.00 1.06 C ATOM 230 C CYS A 14 -12.506 -0.920 0.832 1.00 1.43 C ATOM 231 O CYS A 14 -13.085 -1.167 -0.230 1.00 1.92 O ATOM 232 CB CYS A 14 -10.310 -1.220 -0.283 1.00 1.15 C ATOM 233 SG CYS A 14 -8.704 -1.967 -0.211 1.00 0.98 S ATOM 0 H CYS A 14 -11.452 -3.404 0.772 1.00 0.68 H new ATOM 0 HA CYS A 14 -10.580 -0.748 1.769 1.00 1.06 H new ATOM 0 HB2 CYS A 14 -10.884 -1.675 -1.090 1.00 1.15 H new ATOM 0 HB3 CYS A 14 -10.206 -0.162 -0.523 1.00 1.15 H new ATOM 238 N PRO A 15 -13.108 -0.347 1.878 1.00 1.48 N ATOM 239 CA PRO A 15 -14.536 -0.165 1.915 1.00 1.98 C ATOM 240 C PRO A 15 -14.955 0.984 1.004 1.00 1.70 C ATOM 241 O PRO A 15 -14.139 1.790 0.550 1.00 1.35 O ATOM 242 CB PRO A 15 -14.889 0.054 3.387 1.00 2.49 C ATOM 243 CG PRO A 15 -13.584 0.475 4.072 1.00 2.21 C ATOM 244 CD PRO A 15 -12.466 0.086 3.109 1.00 1.49 C ATOM 0 HA PRO A 15 -15.081 -1.029 1.534 1.00 1.98 H new ATOM 0 HB2 PRO A 15 -15.653 0.824 3.495 1.00 2.49 H new ATOM 0 HB3 PRO A 15 -15.288 -0.857 3.833 1.00 2.49 H new ATOM 0 HG2 PRO A 15 -13.574 1.547 4.270 1.00 2.21 H new ATOM 0 HG3 PRO A 15 -13.466 -0.028 5.032 1.00 2.21 H new ATOM 0 HD2 PRO A 15 -11.803 0.931 2.923 1.00 1.49 H new ATOM 0 HD3 PRO A 15 -11.854 -0.713 3.528 1.00 1.49 H new ATOM 252 N LYS A 16 -16.249 1.035 0.695 1.00 2.00 N ATOM 253 CA LYS A 16 -16.784 2.068 -0.168 1.00 1.80 C ATOM 254 C LYS A 16 -16.550 3.428 0.490 1.00 1.72 C ATOM 255 O LYS A 16 -17.185 3.750 1.490 1.00 2.36 O ATOM 256 CB LYS A 16 -18.262 1.795 -0.444 1.00 2.20 C ATOM 257 CG LYS A 16 -18.832 2.759 -1.489 1.00 2.09 C ATOM 258 CD LYS A 16 -18.470 2.301 -2.910 1.00 3.28 C ATOM 259 CE LYS A 16 -18.800 3.374 -3.954 1.00 3.87 C ATOM 260 NZ LYS A 16 -20.241 3.695 -3.989 1.00 3.80 N ATOM 0 H LYS A 16 -16.942 0.368 1.034 1.00 2.00 H new ATOM 0 HA LYS A 16 -16.277 2.071 -1.133 1.00 1.80 H new ATOM 0 HB2 LYS A 16 -18.384 0.769 -0.791 1.00 2.20 H new ATOM 0 HB3 LYS A 16 -18.828 1.887 0.483 1.00 2.20 H new ATOM 0 HG2 LYS A 16 -19.916 2.815 -1.385 1.00 2.09 H new ATOM 0 HG3 LYS A 16 -18.443 3.762 -1.315 1.00 2.09 H new ATOM 0 HD2 LYS A 16 -17.407 2.064 -2.956 1.00 3.28 H new ATOM 0 HD3 LYS A 16 -19.012 1.385 -3.146 1.00 3.28 H new ATOM 0 HE2 LYS A 16 -18.233 4.279 -3.734 1.00 3.87 H new ATOM 0 HE3 LYS A 16 -18.482 3.030 -4.938 1.00 3.87 H new ATOM 0 HZ1 LYS A 16 -20.427 4.374 -4.754 1.00 3.80 H new ATOM 0 HZ2 LYS A 16 -20.786 2.826 -4.158 1.00 3.80 H new ATOM 0 HZ3 LYS A 16 -20.526 4.112 -3.080 1.00 3.80 H new ATOM 274 N GLY A 17 -15.623 4.205 -0.069 1.00 1.23 N ATOM 275 CA GLY A 17 -15.117 5.412 0.551 1.00 1.57 C ATOM 276 C GLY A 17 -13.629 5.565 0.254 1.00 1.19 C ATOM 277 O GLY A 17 -13.150 6.685 0.104 1.00 1.54 O ATOM 0 H GLY A 17 -15.202 4.005 -0.976 1.00 1.23 H new ATOM 0 HA2 GLY A 17 -15.662 6.279 0.177 1.00 1.57 H new ATOM 0 HA3 GLY A 17 -15.279 5.373 1.628 1.00 1.57 H new ATOM 281 N LYS A 18 -12.894 4.449 0.162 1.00 0.87 N ATOM 282 CA LYS A 18 -11.478 4.493 -0.175 1.00 0.89 C ATOM 283 C LYS A 18 -11.087 3.172 -0.825 1.00 0.78 C ATOM 284 O LYS A 18 -11.235 2.112 -0.218 1.00 1.08 O ATOM 285 CB LYS A 18 -10.660 4.872 1.070 1.00 1.12 C ATOM 286 CG LYS A 18 -10.165 3.674 1.887 1.00 1.34 C ATOM 287 CD LYS A 18 -9.652 4.039 3.284 1.00 0.98 C ATOM 288 CE LYS A 18 -8.692 5.235 3.276 1.00 1.57 C ATOM 289 NZ LYS A 18 -9.325 6.506 3.672 1.00 2.85 N ATOM 0 H LYS A 18 -13.262 3.510 0.317 1.00 0.87 H new ATOM 0 HA LYS A 18 -11.259 5.269 -0.908 1.00 0.89 H new ATOM 0 HB2 LYS A 18 -9.800 5.465 0.759 1.00 1.12 H new ATOM 0 HB3 LYS A 18 -11.270 5.508 1.712 1.00 1.12 H new ATOM 0 HG2 LYS A 18 -10.978 2.955 1.987 1.00 1.34 H new ATOM 0 HG3 LYS A 18 -9.366 3.178 1.336 1.00 1.34 H new ATOM 0 HD2 LYS A 18 -10.501 4.266 3.929 1.00 0.98 H new ATOM 0 HD3 LYS A 18 -9.145 3.176 3.716 1.00 0.98 H new ATOM 0 HE2 LYS A 18 -7.861 5.027 3.951 1.00 1.57 H new ATOM 0 HE3 LYS A 18 -8.271 5.345 2.277 1.00 1.57 H new ATOM 0 HZ1 LYS A 18 -8.827 7.298 3.218 1.00 2.85 H new ATOM 0 HZ2 LYS A 18 -10.321 6.506 3.372 1.00 2.85 H new ATOM 0 HZ3 LYS A 18 -9.275 6.612 4.705 1.00 2.85 H new ATOM 303 N ASN A 19 -10.659 3.225 -2.088 1.00 0.61 N ATOM 304 CA ASN A 19 -10.447 2.024 -2.881 1.00 0.58 C ATOM 305 C ASN A 19 -9.200 2.163 -3.741 1.00 0.52 C ATOM 306 O ASN A 19 -9.147 1.629 -4.846 1.00 0.52 O ATOM 307 CB ASN A 19 -11.684 1.668 -3.723 1.00 0.66 C ATOM 308 CG ASN A 19 -12.996 1.903 -2.974 1.00 0.89 C ATOM 309 OD1 ASN A 19 -13.698 2.883 -3.209 1.00 1.98 O ATOM 310 ND2 ASN A 19 -13.323 1.042 -2.016 1.00 1.71 N ATOM 0 H ASN A 19 -10.453 4.094 -2.581 1.00 0.61 H new ATOM 0 HA ASN A 19 -10.289 1.193 -2.193 1.00 0.58 H new ATOM 0 HB2 ASN A 19 -11.680 2.263 -4.636 1.00 0.66 H new ATOM 0 HB3 ASN A 19 -11.625 0.622 -4.024 1.00 0.66 H new ATOM 0 HD21 ASN A 19 -14.168 1.190 -1.464 1.00 1.71 H new ATOM 0 HD22 ASN A 19 -12.729 0.233 -1.833 1.00 1.71 H new ATOM 317 N LEU A 20 -8.177 2.836 -3.216 1.00 0.61 N ATOM 318 CA LEU A 20 -6.819 2.585 -3.675 1.00 0.52 C ATOM 319 C LEU A 20 -6.188 1.522 -2.804 1.00 0.64 C ATOM 320 O LEU A 20 -6.557 1.408 -1.638 1.00 1.04 O ATOM 321 CB LEU A 20 -5.966 3.853 -3.649 1.00 0.48 C ATOM 322 CG LEU A 20 -6.278 4.755 -4.838 1.00 0.44 C ATOM 323 CD1 LEU A 20 -5.318 5.943 -4.817 1.00 0.51 C ATOM 324 CD2 LEU A 20 -6.111 3.994 -6.142 1.00 0.45 C ATOM 0 H LEU A 20 -8.262 3.545 -2.487 1.00 0.61 H new ATOM 0 HA LEU A 20 -6.867 2.244 -4.709 1.00 0.52 H new ATOM 0 HB2 LEU A 20 -6.146 4.396 -2.721 1.00 0.48 H new ATOM 0 HB3 LEU A 20 -4.910 3.584 -3.661 1.00 0.48 H new ATOM 0 HG LEU A 20 -7.310 5.099 -4.767 1.00 0.44 H new ATOM 0 HD11 LEU A 20 -5.530 6.597 -5.663 1.00 0.51 H new ATOM 0 HD12 LEU A 20 -5.446 6.498 -3.888 1.00 0.51 H new ATOM 0 HD13 LEU A 20 -4.292 5.583 -4.885 1.00 0.51 H new ATOM 0 HD21 LEU A 20 -6.338 4.653 -6.980 1.00 0.45 H new ATOM 0 HD22 LEU A 20 -5.084 3.639 -6.227 1.00 0.45 H new ATOM 0 HD23 LEU A 20 -6.791 3.142 -6.156 1.00 0.45 H new ATOM 336 N CYS A 21 -5.211 0.798 -3.359 1.00 0.50 N ATOM 337 CA CYS A 21 -4.248 0.038 -2.585 1.00 0.52 C ATOM 338 C CYS A 21 -2.892 0.707 -2.825 1.00 0.50 C ATOM 339 O CYS A 21 -2.458 0.849 -3.966 1.00 0.51 O ATOM 340 CB CYS A 21 -4.232 -1.442 -2.988 1.00 0.64 C ATOM 341 SG CYS A 21 -5.699 -2.406 -2.598 1.00 0.67 S ATOM 0 H CYS A 21 -5.073 0.728 -4.367 1.00 0.50 H new ATOM 0 HA CYS A 21 -4.506 0.042 -1.526 1.00 0.52 H new ATOM 0 HB2 CYS A 21 -4.064 -1.499 -4.064 1.00 0.64 H new ATOM 0 HB3 CYS A 21 -3.377 -1.916 -2.506 1.00 0.64 H new ATOM 346 N TYR A 22 -2.250 1.163 -1.751 1.00 0.51 N ATOM 347 CA TYR A 22 -0.870 1.648 -1.698 1.00 0.44 C ATOM 348 C TYR A 22 0.119 0.588 -1.202 1.00 0.56 C ATOM 349 O TYR A 22 -0.249 -0.320 -0.452 1.00 0.69 O ATOM 350 CB TYR A 22 -0.779 2.859 -0.758 1.00 0.42 C ATOM 351 CG TYR A 22 -0.665 2.543 0.730 1.00 0.58 C ATOM 352 CD1 TYR A 22 0.548 2.308 1.385 1.00 1.61 C ATOM 353 CD2 TYR A 22 -1.874 2.425 1.459 1.00 1.64 C ATOM 354 CE1 TYR A 22 0.552 1.986 2.754 1.00 1.73 C ATOM 355 CE2 TYR A 22 -1.867 2.119 2.831 1.00 1.76 C ATOM 356 CZ TYR A 22 -0.646 1.904 3.483 1.00 1.08 C ATOM 357 OH TYR A 22 -0.620 1.587 4.810 1.00 1.35 O ATOM 0 H TYR A 22 -2.706 1.207 -0.839 1.00 0.51 H new ATOM 0 HA TYR A 22 -0.600 1.914 -2.720 1.00 0.44 H new ATOM 0 HB2 TYR A 22 0.085 3.456 -1.050 1.00 0.42 H new ATOM 0 HB3 TYR A 22 -1.662 3.480 -0.911 1.00 0.42 H new ATOM 0 HD1 TYR A 22 1.479 2.374 0.841 1.00 1.61 H new ATOM 0 HD2 TYR A 22 -2.816 2.573 0.952 1.00 1.64 H new ATOM 0 HE1 TYR A 22 1.491 1.799 3.253 1.00 1.73 H new ATOM 0 HE2 TYR A 22 -2.796 2.050 3.378 1.00 1.76 H new ATOM 0 HH TYR A 22 -1.535 1.574 5.161 1.00 1.35 H new ATOM 367 N LYS A 23 1.396 0.775 -1.551 1.00 0.62 N ATOM 368 CA LYS A 23 2.518 -0.003 -1.045 1.00 0.83 C ATOM 369 C LYS A 23 3.613 0.953 -0.563 1.00 0.73 C ATOM 370 O LYS A 23 4.294 1.553 -1.391 1.00 0.74 O ATOM 371 CB LYS A 23 3.022 -0.906 -2.176 1.00 1.14 C ATOM 372 CG LYS A 23 3.971 -1.980 -1.640 1.00 1.22 C ATOM 373 CD LYS A 23 4.796 -2.557 -2.792 1.00 1.23 C ATOM 374 CE LYS A 23 5.368 -3.936 -2.439 1.00 1.97 C ATOM 375 NZ LYS A 23 4.398 -5.011 -2.732 1.00 3.16 N ATOM 0 H LYS A 23 1.680 1.496 -2.214 1.00 0.62 H new ATOM 0 HA LYS A 23 2.219 -0.626 -0.202 1.00 0.83 H new ATOM 0 HB2 LYS A 23 2.175 -1.379 -2.673 1.00 1.14 H new ATOM 0 HB3 LYS A 23 3.535 -0.304 -2.926 1.00 1.14 H new ATOM 0 HG2 LYS A 23 4.631 -1.553 -0.885 1.00 1.22 H new ATOM 0 HG3 LYS A 23 3.402 -2.773 -1.154 1.00 1.22 H new ATOM 0 HD2 LYS A 23 4.173 -2.638 -3.682 1.00 1.23 H new ATOM 0 HD3 LYS A 23 5.611 -1.875 -3.034 1.00 1.23 H new ATOM 0 HE2 LYS A 23 6.285 -4.107 -3.003 1.00 1.97 H new ATOM 0 HE3 LYS A 23 5.634 -3.962 -1.382 1.00 1.97 H new ATOM 0 HZ1 LYS A 23 4.780 -5.922 -2.405 1.00 3.16 H new ATOM 0 HZ2 LYS A 23 3.503 -4.814 -2.241 1.00 3.16 H new ATOM 0 HZ3 LYS A 23 4.228 -5.055 -3.757 1.00 3.16 H new ATOM 389 N MET A 24 3.780 1.107 0.755 1.00 0.77 N ATOM 390 CA MET A 24 4.758 2.020 1.333 1.00 0.72 C ATOM 391 C MET A 24 6.098 1.303 1.470 1.00 0.75 C ATOM 392 O MET A 24 6.298 0.518 2.400 1.00 0.85 O ATOM 393 CB MET A 24 4.260 2.490 2.701 1.00 0.87 C ATOM 394 CG MET A 24 5.166 3.549 3.323 1.00 0.90 C ATOM 395 SD MET A 24 4.578 4.070 4.949 1.00 1.36 S ATOM 396 CE MET A 24 5.759 5.384 5.297 1.00 1.60 C ATOM 0 H MET A 24 3.235 0.597 1.450 1.00 0.77 H new ATOM 0 HA MET A 24 4.888 2.888 0.687 1.00 0.72 H new ATOM 0 HB2 MET A 24 3.253 2.894 2.598 1.00 0.87 H new ATOM 0 HB3 MET A 24 4.193 1.634 3.373 1.00 0.87 H new ATOM 0 HG2 MET A 24 6.178 3.153 3.413 1.00 0.90 H new ATOM 0 HG3 MET A 24 5.219 4.414 2.662 1.00 0.90 H new ATOM 0 HE1 MET A 24 5.575 5.784 6.294 1.00 1.60 H new ATOM 0 HE2 MET A 24 6.772 4.985 5.248 1.00 1.60 H new ATOM 0 HE3 MET A 24 5.646 6.179 4.560 1.00 1.60 H new ATOM 406 N THR A 25 7.015 1.581 0.551 1.00 0.78 N ATOM 407 CA THR A 25 8.357 1.040 0.541 1.00 0.86 C ATOM 408 C THR A 25 9.342 2.115 1.001 1.00 0.63 C ATOM 409 O THR A 25 9.002 3.291 1.087 1.00 0.60 O ATOM 410 CB THR A 25 8.639 0.512 -0.873 1.00 1.07 C ATOM 411 OG1 THR A 25 8.049 1.325 -1.870 1.00 1.35 O ATOM 412 CG2 THR A 25 8.035 -0.881 -1.047 1.00 1.69 C ATOM 0 H THR A 25 6.833 2.210 -0.231 1.00 0.78 H new ATOM 0 HA THR A 25 8.470 0.208 1.236 1.00 0.86 H new ATOM 0 HB THR A 25 9.723 0.505 -0.985 1.00 1.07 H new ATOM 0 HG1 THR A 25 8.139 2.268 -1.619 1.00 1.35 H new ATOM 0 HG21 THR A 25 8.242 -1.244 -2.054 1.00 1.69 H new ATOM 0 HG22 THR A 25 8.475 -1.562 -0.318 1.00 1.69 H new ATOM 0 HG23 THR A 25 6.957 -0.832 -0.893 1.00 1.69 H new ATOM 420 N MET A 26 10.573 1.729 1.320 1.00 0.67 N ATOM 421 CA MET A 26 11.620 2.703 1.577 1.00 0.70 C ATOM 422 C MET A 26 12.320 3.031 0.264 1.00 0.69 C ATOM 423 O MET A 26 12.388 2.194 -0.630 1.00 0.76 O ATOM 424 CB MET A 26 12.620 2.140 2.576 1.00 0.84 C ATOM 425 CG MET A 26 11.913 1.590 3.820 1.00 1.15 C ATOM 426 SD MET A 26 13.004 1.293 5.227 1.00 2.07 S ATOM 427 CE MET A 26 13.197 2.988 5.821 1.00 2.54 C ATOM 0 H MET A 26 10.866 0.756 1.406 1.00 0.67 H new ATOM 0 HA MET A 26 11.185 3.610 1.997 1.00 0.70 H new ATOM 0 HB2 MET A 26 13.201 1.347 2.105 1.00 0.84 H new ATOM 0 HB3 MET A 26 13.323 2.920 2.869 1.00 0.84 H new ATOM 0 HG2 MET A 26 11.135 2.292 4.121 1.00 1.15 H new ATOM 0 HG3 MET A 26 11.416 0.656 3.558 1.00 1.15 H new ATOM 0 HE1 MET A 26 14.241 3.167 6.077 1.00 2.54 H new ATOM 0 HE2 MET A 26 12.890 3.684 5.040 1.00 2.54 H new ATOM 0 HE3 MET A 26 12.576 3.137 6.704 1.00 2.54 H new ATOM 437 N ARG A 27 12.900 4.221 0.171 1.00 0.88 N ATOM 438 CA ARG A 27 13.878 4.539 -0.857 1.00 1.05 C ATOM 439 C ARG A 27 15.214 3.832 -0.606 1.00 1.01 C ATOM 440 O ARG A 27 15.861 3.379 -1.545 1.00 1.07 O ATOM 441 CB ARG A 27 14.047 6.061 -0.925 1.00 1.42 C ATOM 442 CG ARG A 27 14.347 6.575 -2.343 1.00 1.26 C ATOM 443 CD ARG A 27 15.866 6.698 -2.582 1.00 1.76 C ATOM 444 NE ARG A 27 16.473 7.690 -1.674 1.00 2.69 N ATOM 445 CZ ARG A 27 17.792 7.878 -1.497 1.00 3.93 C ATOM 446 NH1 ARG A 27 18.671 7.245 -2.284 1.00 4.32 N ATOM 447 NH2 ARG A 27 18.233 8.695 -0.531 1.00 5.17 N ATOM 0 H ARG A 27 12.704 4.993 0.808 1.00 0.88 H new ATOM 0 HA ARG A 27 13.518 4.175 -1.819 1.00 1.05 H new ATOM 0 HB2 ARG A 27 13.138 6.538 -0.558 1.00 1.42 H new ATOM 0 HB3 ARG A 27 14.856 6.360 -0.258 1.00 1.42 H new ATOM 0 HG2 ARG A 27 13.914 5.896 -3.078 1.00 1.26 H new ATOM 0 HG3 ARG A 27 13.873 7.546 -2.488 1.00 1.26 H new ATOM 0 HD2 ARG A 27 16.340 5.728 -2.433 1.00 1.76 H new ATOM 0 HD3 ARG A 27 16.051 6.987 -3.616 1.00 1.76 H new ATOM 0 HE ARG A 27 15.840 8.282 -1.136 1.00 2.69 H new ATOM 0 HH11 ARG A 27 18.340 6.620 -3.019 1.00 4.32 H new ATOM 0 HH12 ARG A 27 19.672 7.388 -2.149 1.00 4.32 H new ATOM 0 HH21 ARG A 27 17.567 9.177 0.073 1.00 5.17 H new ATOM 0 HH22 ARG A 27 19.235 8.835 -0.400 1.00 5.17 H new ATOM 461 N ALA A 28 15.641 3.752 0.658 1.00 1.05 N ATOM 462 CA ALA A 28 16.933 3.179 1.029 1.00 1.15 C ATOM 463 C ALA A 28 16.869 1.657 1.146 1.00 1.21 C ATOM 464 O ALA A 28 17.901 0.994 1.173 1.00 1.45 O ATOM 465 CB ALA A 28 17.390 3.788 2.356 1.00 1.22 C ATOM 0 H ALA A 28 15.096 4.085 1.454 1.00 1.05 H new ATOM 0 HA ALA A 28 17.649 3.414 0.241 1.00 1.15 H new ATOM 0 HB1 ALA A 28 18.354 3.364 2.638 1.00 1.22 H new ATOM 0 HB2 ALA A 28 17.487 4.868 2.246 1.00 1.22 H new ATOM 0 HB3 ALA A 28 16.656 3.566 3.130 1.00 1.22 H new ATOM 471 N ALA A 29 15.655 1.109 1.243 1.00 1.08 N ATOM 472 CA ALA A 29 15.439 -0.314 1.446 1.00 1.28 C ATOM 473 C ALA A 29 14.020 -0.719 1.032 1.00 1.29 C ATOM 474 O ALA A 29 13.228 -1.133 1.875 1.00 1.58 O ATOM 475 CB ALA A 29 15.740 -0.664 2.913 1.00 1.65 C ATOM 0 H ALA A 29 14.792 1.650 1.182 1.00 1.08 H new ATOM 0 HA ALA A 29 16.118 -0.883 0.811 1.00 1.28 H new ATOM 0 HB1 ALA A 29 15.580 -1.730 3.073 1.00 1.65 H new ATOM 0 HB2 ALA A 29 16.776 -0.414 3.141 1.00 1.65 H new ATOM 0 HB3 ALA A 29 15.077 -0.096 3.566 1.00 1.65 H new ATOM 481 N PRO A 30 13.689 -0.648 -0.267 1.00 1.21 N ATOM 482 CA PRO A 30 12.452 -1.173 -0.829 1.00 1.50 C ATOM 483 C PRO A 30 12.429 -2.712 -0.865 1.00 1.91 C ATOM 484 O PRO A 30 11.434 -3.301 -1.279 1.00 2.11 O ATOM 485 CB PRO A 30 12.323 -0.547 -2.218 1.00 1.55 C ATOM 486 CG PRO A 30 13.748 -0.142 -2.605 1.00 1.42 C ATOM 487 CD PRO A 30 14.554 -0.137 -1.303 1.00 1.14 C ATOM 0 HA PRO A 30 11.597 -0.911 -0.206 1.00 1.50 H new ATOM 0 HB2 PRO A 30 11.906 -1.256 -2.933 1.00 1.55 H new ATOM 0 HB3 PRO A 30 11.658 0.317 -2.201 1.00 1.55 H new ATOM 0 HG2 PRO A 30 14.172 -0.844 -3.323 1.00 1.42 H new ATOM 0 HG3 PRO A 30 13.760 0.841 -3.075 1.00 1.42 H new ATOM 0 HD2 PRO A 30 15.446 -0.756 -1.400 1.00 1.14 H new ATOM 0 HD3 PRO A 30 14.890 0.871 -1.062 1.00 1.14 H new ATOM 495 N MET A 31 13.443 -3.341 -0.259 1.00 2.30 N ATOM 496 CA MET A 31 13.343 -4.672 0.308 1.00 2.39 C ATOM 497 C MET A 31 12.331 -4.743 1.461 1.00 2.07 C ATOM 498 O MET A 31 11.748 -5.802 1.680 1.00 2.05 O ATOM 499 CB MET A 31 14.724 -5.108 0.806 1.00 2.81 C ATOM 500 CG MET A 31 14.765 -6.632 0.952 1.00 3.15 C ATOM 501 SD MET A 31 14.664 -7.494 -0.637 1.00 5.44 S ATOM 502 CE MET A 31 14.640 -9.206 -0.081 1.00 5.89 C ATOM 0 H MET A 31 14.368 -2.924 -0.152 1.00 2.30 H new ATOM 0 HA MET A 31 12.987 -5.342 -0.474 1.00 2.39 H new ATOM 0 HB2 MET A 31 15.493 -4.780 0.107 1.00 2.81 H new ATOM 0 HB3 MET A 31 14.941 -4.636 1.764 1.00 2.81 H new ATOM 0 HG2 MET A 31 15.687 -6.919 1.458 1.00 3.15 H new ATOM 0 HG3 MET A 31 13.940 -6.954 1.587 1.00 3.15 H new ATOM 0 HE1 MET A 31 14.579 -9.868 -0.945 1.00 5.89 H new ATOM 0 HE2 MET A 31 15.551 -9.420 0.477 1.00 5.89 H new ATOM 0 HE3 MET A 31 13.775 -9.368 0.562 1.00 5.89 H new ATOM 512 N VAL A 32 12.057 -3.637 2.153 1.00 2.02 N ATOM 513 CA VAL A 32 11.072 -3.583 3.222 1.00 1.98 C ATOM 514 C VAL A 32 9.881 -2.706 2.807 1.00 1.73 C ATOM 515 O VAL A 32 9.941 -1.483 2.942 1.00 1.44 O ATOM 516 CB VAL A 32 11.748 -3.102 4.517 1.00 2.36 C ATOM 517 CG1 VAL A 32 10.737 -3.094 5.673 1.00 2.53 C ATOM 518 CG2 VAL A 32 12.911 -4.042 4.872 1.00 2.65 C ATOM 0 H VAL A 32 12.521 -2.745 1.981 1.00 2.02 H new ATOM 0 HA VAL A 32 10.671 -4.578 3.414 1.00 1.98 H new ATOM 0 HB VAL A 32 12.123 -2.091 4.361 1.00 2.36 H new ATOM 0 HG11 VAL A 32 11.228 -2.752 6.584 1.00 2.53 H new ATOM 0 HG12 VAL A 32 9.913 -2.423 5.431 1.00 2.53 H new ATOM 0 HG13 VAL A 32 10.351 -4.102 5.826 1.00 2.53 H new ATOM 0 HG21 VAL A 32 13.389 -3.699 5.790 1.00 2.65 H new ATOM 0 HG22 VAL A 32 12.530 -5.053 5.017 1.00 2.65 H new ATOM 0 HG23 VAL A 32 13.640 -4.041 4.062 1.00 2.65 H new ATOM 528 N PRO A 33 8.775 -3.303 2.333 1.00 1.90 N ATOM 529 CA PRO A 33 7.479 -2.654 2.353 1.00 1.68 C ATOM 530 C PRO A 33 7.000 -2.584 3.802 1.00 1.57 C ATOM 531 O PRO A 33 6.680 -3.607 4.402 1.00 1.93 O ATOM 532 CB PRO A 33 6.557 -3.493 1.475 1.00 2.05 C ATOM 533 CG PRO A 33 7.244 -4.855 1.332 1.00 2.48 C ATOM 534 CD PRO A 33 8.678 -4.666 1.836 1.00 2.37 C ATOM 0 HA PRO A 33 7.505 -1.634 1.969 1.00 1.68 H new ATOM 0 HB2 PRO A 33 5.572 -3.598 1.930 1.00 2.05 H new ATOM 0 HB3 PRO A 33 6.411 -3.025 0.502 1.00 2.05 H new ATOM 0 HG2 PRO A 33 6.724 -5.616 1.914 1.00 2.48 H new ATOM 0 HG3 PRO A 33 7.237 -5.187 0.294 1.00 2.48 H new ATOM 0 HD2 PRO A 33 8.907 -5.382 2.625 1.00 2.37 H new ATOM 0 HD3 PRO A 33 9.395 -4.836 1.033 1.00 2.37 H new ATOM 542 N VAL A 34 6.983 -1.379 4.373 1.00 1.23 N ATOM 543 CA VAL A 34 6.797 -1.193 5.805 1.00 1.30 C ATOM 544 C VAL A 34 5.311 -1.143 6.161 1.00 1.37 C ATOM 545 O VAL A 34 4.938 -1.444 7.292 1.00 1.45 O ATOM 546 CB VAL A 34 7.570 0.057 6.262 1.00 1.25 C ATOM 547 CG1 VAL A 34 6.805 1.353 5.978 1.00 1.70 C ATOM 548 CG2 VAL A 34 7.920 -0.028 7.753 1.00 1.78 C ATOM 0 H VAL A 34 7.098 -0.509 3.854 1.00 1.23 H new ATOM 0 HA VAL A 34 7.204 -2.047 6.346 1.00 1.30 H new ATOM 0 HB VAL A 34 8.491 0.082 5.679 1.00 1.25 H new ATOM 0 HG11 VAL A 34 7.393 2.205 6.319 1.00 1.70 H new ATOM 0 HG12 VAL A 34 6.625 1.442 4.907 1.00 1.70 H new ATOM 0 HG13 VAL A 34 5.851 1.336 6.506 1.00 1.70 H new ATOM 0 HG21 VAL A 34 8.466 0.867 8.050 1.00 1.78 H new ATOM 0 HG22 VAL A 34 7.004 -0.105 8.338 1.00 1.78 H new ATOM 0 HG23 VAL A 34 8.540 -0.907 7.932 1.00 1.78 H new ATOM 558 N LYS A 35 4.462 -0.737 5.212 1.00 1.46 N ATOM 559 CA LYS A 35 3.031 -0.602 5.405 1.00 1.62 C ATOM 560 C LYS A 35 2.324 -0.851 4.073 1.00 1.63 C ATOM 561 O LYS A 35 2.778 -0.384 3.029 1.00 2.55 O ATOM 562 CB LYS A 35 2.718 0.793 5.975 1.00 1.54 C ATOM 563 CG LYS A 35 1.829 0.733 7.218 1.00 2.15 C ATOM 564 CD LYS A 35 2.609 0.151 8.407 1.00 2.57 C ATOM 565 CE LYS A 35 1.949 0.507 9.745 1.00 2.92 C ATOM 566 NZ LYS A 35 2.277 1.885 10.168 1.00 2.63 N ATOM 0 H LYS A 35 4.766 -0.490 4.270 1.00 1.46 H new ATOM 0 HA LYS A 35 2.668 -1.338 6.123 1.00 1.62 H new ATOM 0 HB2 LYS A 35 3.651 1.298 6.224 1.00 1.54 H new ATOM 0 HB3 LYS A 35 2.226 1.393 5.209 1.00 1.54 H new ATOM 0 HG2 LYS A 35 1.470 1.732 7.465 1.00 2.15 H new ATOM 0 HG3 LYS A 35 0.951 0.120 7.016 1.00 2.15 H new ATOM 0 HD2 LYS A 35 2.669 -0.933 8.308 1.00 2.57 H new ATOM 0 HD3 LYS A 35 3.631 0.530 8.393 1.00 2.57 H new ATOM 0 HE2 LYS A 35 0.868 0.401 9.657 1.00 2.92 H new ATOM 0 HE3 LYS A 35 2.277 -0.196 10.511 1.00 2.92 H new ATOM 0 HZ1 LYS A 35 1.813 2.089 11.076 1.00 2.63 H new ATOM 0 HZ2 LYS A 35 3.307 1.979 10.277 1.00 2.63 H new ATOM 0 HZ3 LYS A 35 1.942 2.558 9.449 1.00 2.63 H new ATOM 580 N ARG A 36 1.226 -1.613 4.117 1.00 1.63 N ATOM 581 CA ARG A 36 0.437 -1.996 2.958 1.00 1.47 C ATOM 582 C ARG A 36 -1.029 -2.054 3.367 1.00 1.67 C ATOM 583 O ARG A 36 -1.404 -2.779 4.295 1.00 2.44 O ATOM 584 CB ARG A 36 0.905 -3.361 2.437 1.00 1.81 C ATOM 585 CG ARG A 36 2.014 -3.171 1.399 1.00 1.84 C ATOM 586 CD ARG A 36 2.830 -4.450 1.244 1.00 2.48 C ATOM 587 NE ARG A 36 2.093 -5.481 0.502 1.00 2.33 N ATOM 588 CZ ARG A 36 2.479 -6.758 0.366 1.00 2.81 C ATOM 589 NH1 ARG A 36 3.540 -7.219 1.039 1.00 3.92 N ATOM 590 NH2 ARG A 36 1.821 -7.551 -0.481 1.00 3.05 N ATOM 0 H ARG A 36 0.857 -1.988 4.991 1.00 1.63 H new ATOM 0 HA ARG A 36 0.563 -1.265 2.159 1.00 1.47 H new ATOM 0 HB2 ARG A 36 1.270 -3.970 3.264 1.00 1.81 H new ATOM 0 HB3 ARG A 36 0.067 -3.897 1.992 1.00 1.81 H new ATOM 0 HG2 ARG A 36 1.578 -2.893 0.440 1.00 1.84 H new ATOM 0 HG3 ARG A 36 2.666 -2.352 1.702 1.00 1.84 H new ATOM 0 HD2 ARG A 36 3.762 -4.226 0.726 1.00 2.48 H new ATOM 0 HD3 ARG A 36 3.097 -4.832 2.229 1.00 2.48 H new ATOM 0 HE ARG A 36 1.219 -5.204 0.055 1.00 2.33 H new ATOM 0 HH11 ARG A 36 4.060 -6.598 1.659 1.00 3.92 H new ATOM 0 HH12 ARG A 36 3.829 -8.191 0.932 1.00 3.92 H new ATOM 0 HH21 ARG A 36 1.034 -7.184 -1.016 1.00 3.05 H new ATOM 0 HH22 ARG A 36 2.105 -8.524 -0.593 1.00 3.05 H new ATOM 604 N GLY A 37 -1.866 -1.292 2.671 1.00 1.07 N ATOM 605 CA GLY A 37 -3.275 -1.215 2.967 1.00 1.07 C ATOM 606 C GLY A 37 -3.962 -0.360 1.917 1.00 0.72 C ATOM 607 O GLY A 37 -3.402 -0.129 0.841 1.00 0.64 O ATOM 0 H GLY A 37 -1.576 -0.711 1.884 1.00 1.07 H new ATOM 0 HA2 GLY A 37 -3.711 -2.214 2.981 1.00 1.07 H new ATOM 0 HA3 GLY A 37 -3.427 -0.787 3.958 1.00 1.07 H new ATOM 611 N CYS A 38 -5.172 0.095 2.246 1.00 0.61 N ATOM 612 CA CYS A 38 -6.025 0.808 1.313 1.00 0.50 C ATOM 613 C CYS A 38 -5.895 2.299 1.571 1.00 0.50 C ATOM 614 O CYS A 38 -5.633 2.692 2.709 1.00 0.60 O ATOM 615 CB CYS A 38 -7.496 0.400 1.464 1.00 0.40 C ATOM 616 SG CYS A 38 -7.900 -1.355 1.627 1.00 0.90 S ATOM 0 H CYS A 38 -5.583 -0.025 3.172 1.00 0.61 H new ATOM 0 HA CYS A 38 -5.708 0.559 0.301 1.00 0.50 H new ATOM 0 HB2 CYS A 38 -7.893 0.913 2.340 1.00 0.40 H new ATOM 0 HB3 CYS A 38 -8.036 0.784 0.598 1.00 0.40 H new ATOM 621 N ILE A 39 -6.111 3.133 0.551 1.00 0.44 N ATOM 622 CA ILE A 39 -6.128 4.572 0.744 1.00 0.46 C ATOM 623 C ILE A 39 -7.187 5.176 -0.180 1.00 0.46 C ATOM 624 O ILE A 39 -7.805 4.463 -0.970 1.00 0.49 O ATOM 625 CB ILE A 39 -4.706 5.133 0.577 1.00 0.41 C ATOM 626 CG1 ILE A 39 -4.583 6.579 1.095 1.00 0.49 C ATOM 627 CG2 ILE A 39 -4.225 4.981 -0.867 1.00 0.37 C ATOM 628 CD1 ILE A 39 -3.134 6.977 1.381 1.00 0.53 C ATOM 0 H ILE A 39 -6.275 2.832 -0.410 1.00 0.44 H new ATOM 0 HA ILE A 39 -6.420 4.849 1.757 1.00 0.46 H new ATOM 0 HB ILE A 39 -4.041 4.538 1.203 1.00 0.41 H new ATOM 0 HG12 ILE A 39 -5.006 7.263 0.359 1.00 0.49 H new ATOM 0 HG13 ILE A 39 -5.173 6.687 2.005 1.00 0.49 H new ATOM 0 HG21 ILE A 39 -3.217 5.385 -0.959 1.00 0.37 H new ATOM 0 HG22 ILE A 39 -4.219 3.926 -1.139 1.00 0.37 H new ATOM 0 HG23 ILE A 39 -4.896 5.524 -1.533 1.00 0.37 H new ATOM 0 HD11 ILE A 39 -3.104 8.005 1.743 1.00 0.53 H new ATOM 0 HD12 ILE A 39 -2.717 6.313 2.138 1.00 0.53 H new ATOM 0 HD13 ILE A 39 -2.547 6.898 0.466 1.00 0.53 H new ATOM 640 N ASP A 40 -7.449 6.469 -0.017 1.00 0.48 N ATOM 641 CA ASP A 40 -8.351 7.256 -0.844 1.00 0.49 C ATOM 642 C ASP A 40 -7.611 7.692 -2.102 1.00 0.43 C ATOM 643 O ASP A 40 -7.987 7.304 -3.207 1.00 0.46 O ATOM 644 CB ASP A 40 -8.923 8.465 -0.069 1.00 0.62 C ATOM 645 CG ASP A 40 -8.108 8.896 1.146 1.00 1.96 C ATOM 646 OD1 ASP A 40 -8.053 8.085 2.100 1.00 3.17 O ATOM 647 OD2 ASP A 40 -7.511 9.985 1.092 1.00 2.66 O ATOM 0 H ASP A 40 -7.019 7.018 0.727 1.00 0.48 H new ATOM 0 HA ASP A 40 -9.206 6.643 -1.128 1.00 0.49 H new ATOM 0 HB2 ASP A 40 -9.003 9.310 -0.752 1.00 0.62 H new ATOM 0 HB3 ASP A 40 -9.934 8.222 0.258 1.00 0.62 H new ATOM 652 N VAL A 41 -6.566 8.501 -1.925 1.00 0.44 N ATOM 653 CA VAL A 41 -5.796 9.092 -3.009 1.00 0.52 C ATOM 654 C VAL A 41 -4.343 8.649 -2.886 1.00 0.47 C ATOM 655 O VAL A 41 -3.895 8.253 -1.814 1.00 0.41 O ATOM 656 CB VAL A 41 -5.952 10.622 -2.998 1.00 0.74 C ATOM 657 CG1 VAL A 41 -5.786 11.195 -1.586 1.00 0.84 C ATOM 658 CG2 VAL A 41 -4.993 11.316 -3.978 1.00 0.90 C ATOM 0 H VAL A 41 -6.227 8.767 -1.000 1.00 0.44 H new ATOM 0 HA VAL A 41 -6.170 8.747 -3.973 1.00 0.52 H new ATOM 0 HB VAL A 41 -6.968 10.828 -3.335 1.00 0.74 H new ATOM 0 HG11 VAL A 41 -5.903 12.278 -1.617 1.00 0.84 H new ATOM 0 HG12 VAL A 41 -6.543 10.767 -0.928 1.00 0.84 H new ATOM 0 HG13 VAL A 41 -4.794 10.948 -1.207 1.00 0.84 H new ATOM 0 HG21 VAL A 41 -5.143 12.395 -3.932 1.00 0.90 H new ATOM 0 HG22 VAL A 41 -3.964 11.081 -3.708 1.00 0.90 H new ATOM 0 HG23 VAL A 41 -5.191 10.965 -4.991 1.00 0.90 H new ATOM 668 N CYS A 42 -3.628 8.696 -4.010 1.00 0.54 N ATOM 669 CA CYS A 42 -2.226 8.327 -4.117 1.00 0.51 C ATOM 670 C CYS A 42 -1.406 8.996 -3.002 1.00 0.52 C ATOM 671 O CYS A 42 -1.319 10.224 -2.977 1.00 0.64 O ATOM 672 CB CYS A 42 -1.685 8.772 -5.487 1.00 0.63 C ATOM 673 SG CYS A 42 -0.600 7.666 -6.438 1.00 0.66 S ATOM 0 H CYS A 42 -4.027 9.003 -4.897 1.00 0.54 H new ATOM 0 HA CYS A 42 -2.138 7.245 -4.016 1.00 0.51 H new ATOM 0 HB2 CYS A 42 -2.545 9.002 -6.116 1.00 0.63 H new ATOM 0 HB3 CYS A 42 -1.143 9.705 -5.334 1.00 0.63 H new ATOM 678 N PRO A 43 -0.785 8.233 -2.093 1.00 0.47 N ATOM 679 CA PRO A 43 0.272 8.752 -1.252 1.00 0.61 C ATOM 680 C PRO A 43 1.494 9.031 -2.131 1.00 0.70 C ATOM 681 O PRO A 43 1.590 8.530 -3.253 1.00 0.74 O ATOM 682 CB PRO A 43 0.529 7.690 -0.184 1.00 0.63 C ATOM 683 CG PRO A 43 -0.089 6.399 -0.728 1.00 0.49 C ATOM 684 CD PRO A 43 -0.991 6.819 -1.882 1.00 0.38 C ATOM 0 HA PRO A 43 0.018 9.691 -0.760 1.00 0.61 H new ATOM 0 HB2 PRO A 43 1.597 7.567 -0.003 1.00 0.63 H new ATOM 0 HB3 PRO A 43 0.075 7.972 0.766 1.00 0.63 H new ATOM 0 HG2 PRO A 43 0.684 5.709 -1.068 1.00 0.49 H new ATOM 0 HG3 PRO A 43 -0.659 5.883 0.045 1.00 0.49 H new ATOM 0 HD2 PRO A 43 -0.749 6.256 -2.784 1.00 0.38 H new ATOM 0 HD3 PRO A 43 -2.036 6.613 -1.648 1.00 0.38 H new ATOM 692 N LYS A 44 2.405 9.872 -1.638 1.00 0.97 N ATOM 693 CA LYS A 44 3.433 10.497 -2.455 1.00 1.12 C ATOM 694 C LYS A 44 4.818 10.066 -1.972 1.00 1.10 C ATOM 695 O LYS A 44 5.097 10.085 -0.775 1.00 1.12 O ATOM 696 CB LYS A 44 3.216 12.014 -2.425 1.00 1.41 C ATOM 697 CG LYS A 44 4.173 12.760 -3.367 1.00 2.28 C ATOM 698 CD LYS A 44 5.335 13.389 -2.585 1.00 4.30 C ATOM 699 CE LYS A 44 4.945 14.752 -1.996 1.00 5.46 C ATOM 700 NZ LYS A 44 5.033 15.830 -3.003 1.00 5.99 N ATOM 0 H LYS A 44 2.446 10.137 -0.654 1.00 0.97 H new ATOM 0 HA LYS A 44 3.366 10.175 -3.494 1.00 1.12 H new ATOM 0 HB2 LYS A 44 2.187 12.237 -2.706 1.00 1.41 H new ATOM 0 HB3 LYS A 44 3.355 12.378 -1.407 1.00 1.41 H new ATOM 0 HG2 LYS A 44 4.564 12.070 -4.115 1.00 2.28 H new ATOM 0 HG3 LYS A 44 3.629 13.537 -3.904 1.00 2.28 H new ATOM 0 HD2 LYS A 44 5.639 12.718 -1.782 1.00 4.30 H new ATOM 0 HD3 LYS A 44 6.195 13.509 -3.244 1.00 4.30 H new ATOM 0 HE2 LYS A 44 3.929 14.702 -1.605 1.00 5.46 H new ATOM 0 HE3 LYS A 44 5.599 14.985 -1.156 1.00 5.46 H new ATOM 0 HZ1 LYS A 44 4.762 16.735 -2.568 1.00 5.99 H new ATOM 0 HZ2 LYS A 44 6.008 15.895 -3.358 1.00 5.99 H new ATOM 0 HZ3 LYS A 44 4.390 15.620 -3.793 1.00 5.99 H new ATOM 714 N SER A 45 5.685 9.676 -2.911 1.00 1.11 N ATOM 715 CA SER A 45 7.045 9.248 -2.610 1.00 1.12 C ATOM 716 C SER A 45 7.872 10.423 -2.092 1.00 1.23 C ATOM 717 O SER A 45 7.771 11.524 -2.632 1.00 1.24 O ATOM 718 CB SER A 45 7.681 8.637 -3.862 1.00 1.18 C ATOM 719 OG SER A 45 6.980 7.461 -4.231 1.00 1.44 O ATOM 0 H SER A 45 5.457 9.650 -3.905 1.00 1.11 H new ATOM 0 HA SER A 45 7.018 8.490 -1.828 1.00 1.12 H new ATOM 0 HB2 SER A 45 7.659 9.357 -4.680 1.00 1.18 H new ATOM 0 HB3 SER A 45 8.728 8.403 -3.672 1.00 1.18 H new ATOM 0 HG SER A 45 7.389 7.074 -5.033 1.00 1.44 H new ATOM 725 N SER A 46 8.679 10.186 -1.053 1.00 1.41 N ATOM 726 CA SER A 46 9.569 11.175 -0.477 1.00 1.56 C ATOM 727 C SER A 46 11.010 10.748 -0.748 1.00 1.41 C ATOM 728 O SER A 46 11.284 9.972 -1.662 1.00 1.17 O ATOM 729 CB SER A 46 9.278 11.322 1.021 1.00 1.67 C ATOM 730 OG SER A 46 9.824 10.231 1.736 1.00 1.53 O ATOM 0 H SER A 46 8.726 9.280 -0.586 1.00 1.41 H new ATOM 0 HA SER A 46 9.411 12.153 -0.932 1.00 1.56 H new ATOM 0 HB2 SER A 46 9.701 12.256 1.391 1.00 1.67 H new ATOM 0 HB3 SER A 46 8.202 11.372 1.186 1.00 1.67 H new ATOM 0 HG SER A 46 9.633 10.337 2.691 1.00 1.53 H new ATOM 736 N LEU A 47 11.951 11.349 -0.022 1.00 1.68 N ATOM 737 CA LEU A 47 13.356 11.155 -0.322 1.00 1.64 C ATOM 738 C LEU A 47 13.706 9.784 0.228 1.00 1.20 C ATOM 739 O LEU A 47 14.437 8.995 -0.372 1.00 1.01 O ATOM 740 CB LEU A 47 14.139 12.328 0.293 1.00 2.14 C ATOM 741 CG LEU A 47 15.628 12.097 0.581 1.00 2.13 C ATOM 742 CD1 LEU A 47 15.915 11.172 1.754 1.00 1.93 C ATOM 743 CD2 LEU A 47 16.359 11.669 -0.708 1.00 2.05 C ATOM 0 H LEU A 47 11.763 11.966 0.768 1.00 1.68 H new ATOM 0 HA LEU A 47 13.607 11.163 -1.383 1.00 1.64 H new ATOM 0 HB2 LEU A 47 14.052 13.182 -0.379 1.00 2.14 H new ATOM 0 HB3 LEU A 47 13.653 12.607 1.228 1.00 2.14 H new ATOM 0 HG LEU A 47 16.030 13.055 0.910 1.00 2.13 H new ATOM 0 HD11 LEU A 47 16.993 11.069 1.881 1.00 1.93 H new ATOM 0 HD12 LEU A 47 15.481 11.591 2.662 1.00 1.93 H new ATOM 0 HD13 LEU A 47 15.477 10.193 1.561 1.00 1.93 H new ATOM 0 HD21 LEU A 47 17.415 11.508 -0.491 1.00 2.05 H new ATOM 0 HD22 LEU A 47 15.921 10.745 -1.085 1.00 2.05 H new ATOM 0 HD23 LEU A 47 16.258 12.451 -1.460 1.00 2.05 H new ATOM 755 N LEU A 48 13.226 9.574 1.456 1.00 1.30 N ATOM 756 CA LEU A 48 13.537 8.431 2.280 1.00 1.28 C ATOM 757 C LEU A 48 12.498 7.328 2.079 1.00 1.07 C ATOM 758 O LEU A 48 12.835 6.152 2.213 1.00 1.13 O ATOM 759 CB LEU A 48 13.691 8.860 3.749 1.00 1.76 C ATOM 760 CG LEU A 48 12.426 9.446 4.409 1.00 2.34 C ATOM 761 CD1 LEU A 48 12.191 8.750 5.755 1.00 3.06 C ATOM 762 CD2 LEU A 48 12.549 10.959 4.634 1.00 2.69 C ATOM 0 H LEU A 48 12.587 10.227 1.910 1.00 1.30 H new ATOM 0 HA LEU A 48 14.495 8.010 1.976 1.00 1.28 H new ATOM 0 HB2 LEU A 48 14.014 7.996 4.329 1.00 1.76 H new ATOM 0 HB3 LEU A 48 14.488 9.601 3.811 1.00 1.76 H new ATOM 0 HG LEU A 48 11.585 9.275 3.737 1.00 2.34 H new ATOM 0 HD11 LEU A 48 11.298 9.161 6.226 1.00 3.06 H new ATOM 0 HD12 LEU A 48 12.057 7.680 5.593 1.00 3.06 H new ATOM 0 HD13 LEU A 48 13.051 8.914 6.404 1.00 3.06 H new ATOM 0 HD21 LEU A 48 11.638 11.333 5.101 1.00 2.69 H new ATOM 0 HD22 LEU A 48 13.399 11.162 5.285 1.00 2.69 H new ATOM 0 HD23 LEU A 48 12.698 11.458 3.677 1.00 2.69 H new ATOM 774 N ILE A 49 11.253 7.688 1.742 1.00 0.94 N ATOM 775 CA ILE A 49 10.159 6.747 1.537 1.00 0.71 C ATOM 776 C ILE A 49 9.792 6.735 0.064 1.00 0.60 C ATOM 777 O ILE A 49 9.876 7.768 -0.592 1.00 0.93 O ATOM 778 CB ILE A 49 8.966 7.147 2.416 1.00 0.84 C ATOM 779 CG1 ILE A 49 9.304 6.855 3.885 1.00 1.30 C ATOM 780 CG2 ILE A 49 7.666 6.452 1.995 1.00 0.81 C ATOM 781 CD1 ILE A 49 8.573 7.809 4.831 1.00 1.83 C ATOM 0 H ILE A 49 10.979 8.661 1.603 1.00 0.94 H new ATOM 0 HA ILE A 49 10.460 5.740 1.825 1.00 0.71 H new ATOM 0 HB ILE A 49 8.790 8.215 2.287 1.00 0.84 H new ATOM 0 HG12 ILE A 49 9.033 5.826 4.124 1.00 1.30 H new ATOM 0 HG13 ILE A 49 10.380 6.945 4.036 1.00 1.30 H new ATOM 0 HG21 ILE A 49 6.855 6.771 2.650 1.00 0.81 H new ATOM 0 HG22 ILE A 49 7.428 6.719 0.965 1.00 0.81 H new ATOM 0 HG23 ILE A 49 7.790 5.372 2.070 1.00 0.81 H new ATOM 0 HD11 ILE A 49 8.837 7.572 5.862 1.00 1.83 H new ATOM 0 HD12 ILE A 49 8.864 8.836 4.609 1.00 1.83 H new ATOM 0 HD13 ILE A 49 7.497 7.700 4.698 1.00 1.83 H new ATOM 793 N LYS A 50 9.344 5.592 -0.457 1.00 0.49 N ATOM 794 CA LYS A 50 8.824 5.527 -1.801 1.00 0.60 C ATOM 795 C LYS A 50 7.517 4.763 -1.749 1.00 0.52 C ATOM 796 O LYS A 50 7.390 3.787 -1.022 1.00 0.65 O ATOM 797 CB LYS A 50 9.861 4.871 -2.716 1.00 0.90 C ATOM 798 CG LYS A 50 9.187 4.275 -3.956 1.00 1.19 C ATOM 799 CD LYS A 50 10.208 3.866 -5.017 1.00 1.63 C ATOM 800 CE LYS A 50 9.538 3.753 -6.397 1.00 2.34 C ATOM 801 NZ LYS A 50 8.225 3.069 -6.342 1.00 2.94 N ATOM 0 H LYS A 50 9.336 4.703 0.042 1.00 0.49 H new ATOM 0 HA LYS A 50 8.629 6.518 -2.212 1.00 0.60 H new ATOM 0 HB2 LYS A 50 10.605 5.608 -3.019 1.00 0.90 H new ATOM 0 HB3 LYS A 50 10.391 4.089 -2.172 1.00 0.90 H new ATOM 0 HG2 LYS A 50 8.596 3.406 -3.666 1.00 1.19 H new ATOM 0 HG3 LYS A 50 8.495 5.004 -4.379 1.00 1.19 H new ATOM 0 HD2 LYS A 50 11.013 4.600 -5.057 1.00 1.63 H new ATOM 0 HD3 LYS A 50 10.659 2.911 -4.746 1.00 1.63 H new ATOM 0 HE2 LYS A 50 9.406 4.751 -6.815 1.00 2.34 H new ATOM 0 HE3 LYS A 50 10.198 3.209 -7.073 1.00 2.34 H new ATOM 0 HZ1 LYS A 50 7.968 2.733 -7.292 1.00 2.94 H new ATOM 0 HZ2 LYS A 50 8.283 2.259 -5.693 1.00 2.94 H new ATOM 0 HZ3 LYS A 50 7.501 3.734 -6.002 1.00 2.94 H new ATOM 815 N TYR A 51 6.570 5.167 -2.578 1.00 0.62 N ATOM 816 CA TYR A 51 5.332 4.457 -2.793 1.00 0.66 C ATOM 817 C TYR A 51 5.316 3.889 -4.208 1.00 0.73 C ATOM 818 O TYR A 51 6.123 4.265 -5.069 1.00 0.85 O ATOM 819 CB TYR A 51 4.158 5.409 -2.535 1.00 0.85 C ATOM 820 CG TYR A 51 3.911 5.673 -1.063 1.00 0.92 C ATOM 821 CD1 TYR A 51 4.575 6.724 -0.405 1.00 1.53 C ATOM 822 CD2 TYR A 51 3.023 4.853 -0.346 1.00 2.41 C ATOM 823 CE1 TYR A 51 4.323 6.977 0.955 1.00 1.54 C ATOM 824 CE2 TYR A 51 2.737 5.137 1.000 1.00 2.54 C ATOM 825 CZ TYR A 51 3.393 6.193 1.652 1.00 1.24 C ATOM 826 OH TYR A 51 3.142 6.448 2.967 1.00 1.44 O ATOM 0 H TYR A 51 6.648 6.020 -3.132 1.00 0.62 H new ATOM 0 HA TYR A 51 5.240 3.619 -2.102 1.00 0.66 H new ATOM 0 HB2 TYR A 51 4.350 6.356 -3.039 1.00 0.85 H new ATOM 0 HB3 TYR A 51 3.255 4.989 -2.978 1.00 0.85 H new ATOM 0 HD1 TYR A 51 5.280 7.338 -0.946 1.00 1.53 H new ATOM 0 HD2 TYR A 51 2.561 4.005 -0.829 1.00 2.41 H new ATOM 0 HE1 TYR A 51 4.845 7.775 1.462 1.00 1.54 H new ATOM 0 HE2 TYR A 51 2.011 4.542 1.534 1.00 2.54 H new ATOM 0 HH TYR A 51 3.574 5.765 3.521 1.00 1.44 H new ATOM 836 N MET A 52 4.369 2.989 -4.450 1.00 0.78 N ATOM 837 CA MET A 52 3.548 3.087 -5.647 1.00 0.74 C ATOM 838 C MET A 52 2.091 2.855 -5.233 1.00 0.62 C ATOM 839 O MET A 52 1.844 2.247 -4.186 1.00 0.89 O ATOM 840 CB MET A 52 4.018 2.102 -6.718 1.00 1.37 C ATOM 841 CG MET A 52 4.155 0.687 -6.157 1.00 1.64 C ATOM 842 SD MET A 52 4.596 -0.527 -7.413 1.00 2.51 S ATOM 843 CE MET A 52 4.620 -2.008 -6.390 1.00 3.94 C ATOM 0 H MET A 52 4.154 2.197 -3.844 1.00 0.78 H new ATOM 0 HA MET A 52 3.639 4.076 -6.097 1.00 0.74 H new ATOM 0 HB2 MET A 52 3.310 2.099 -7.547 1.00 1.37 H new ATOM 0 HB3 MET A 52 4.977 2.430 -7.119 1.00 1.37 H new ATOM 0 HG2 MET A 52 4.914 0.684 -5.374 1.00 1.64 H new ATOM 0 HG3 MET A 52 3.214 0.394 -5.691 1.00 1.64 H new ATOM 0 HE1 MET A 52 4.877 -2.871 -7.005 1.00 3.94 H new ATOM 0 HE2 MET A 52 5.361 -1.892 -5.599 1.00 3.94 H new ATOM 0 HE3 MET A 52 3.636 -2.160 -5.946 1.00 3.94 H new ATOM 853 N CYS A 53 1.155 3.370 -6.035 1.00 0.54 N ATOM 854 CA CYS A 53 -0.286 3.242 -5.848 1.00 0.42 C ATOM 855 C CYS A 53 -0.812 2.326 -6.951 1.00 0.46 C ATOM 856 O CYS A 53 -0.255 2.299 -8.047 1.00 0.64 O ATOM 857 CB CYS A 53 -0.978 4.612 -5.964 1.00 0.42 C ATOM 858 SG CYS A 53 -0.058 6.021 -5.280 1.00 0.49 S ATOM 0 H CYS A 53 1.395 3.910 -6.867 1.00 0.54 H new ATOM 0 HA CYS A 53 -0.493 2.837 -4.857 1.00 0.42 H new ATOM 0 HB2 CYS A 53 -1.178 4.809 -7.017 1.00 0.42 H new ATOM 0 HB3 CYS A 53 -1.944 4.554 -5.462 1.00 0.42 H new ATOM 863 N CYS A 54 -1.889 1.602 -6.681 1.00 0.46 N ATOM 864 CA CYS A 54 -2.556 0.701 -7.609 1.00 0.46 C ATOM 865 C CYS A 54 -4.060 0.755 -7.317 1.00 0.46 C ATOM 866 O CYS A 54 -4.458 1.231 -6.255 1.00 0.41 O ATOM 867 CB CYS A 54 -1.908 -0.720 -7.556 1.00 0.49 C ATOM 868 SG CYS A 54 -1.703 -1.654 -5.993 1.00 0.46 S ATOM 0 H CYS A 54 -2.342 1.628 -5.767 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.426 1.008 -8.647 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -2.492 -1.354 -8.223 1.00 0.49 H new ATOM 0 HB3 CYS A 54 -0.915 -0.626 -7.995 1.00 0.49 H new ATOM 873 N ASN A 55 -4.872 0.061 -8.123 1.00 0.48 N ATOM 874 CA ASN A 55 -6.295 -0.163 -7.830 1.00 0.48 C ATOM 875 C ASN A 55 -6.822 -1.489 -8.403 1.00 0.52 C ATOM 876 O ASN A 55 -7.487 -1.542 -9.457 1.00 0.58 O ATOM 877 CB ASN A 55 -7.103 1.010 -8.341 1.00 0.52 C ATOM 878 CG ASN A 55 -6.720 1.323 -9.784 1.00 0.59 C ATOM 879 OD1 ASN A 55 -5.578 1.985 -9.960 1.00 1.67 O flip ATOM 880 ND2 ASN A 55 -7.403 0.954 -10.728 1.00 2.08 N flip ATOM 0 H ASN A 55 -4.562 -0.362 -8.998 1.00 0.48 H new ATOM 0 HA ASN A 55 -6.404 -0.241 -6.748 1.00 0.48 H new ATOM 0 HB2 ASN A 55 -8.167 0.782 -8.281 1.00 0.52 H new ATOM 0 HB3 ASN A 55 -6.928 1.883 -7.713 1.00 0.52 H new ATOM 0 HD21 ASN A 55 -8.273 0.449 -10.561 1.00 2.08 H new ATOM 0 HD22 ASN A 55 -7.103 1.151 -11.683 1.00 2.08 H new ATOM 887 N THR A 56 -6.577 -2.553 -7.639 1.00 0.54 N ATOM 888 CA THR A 56 -6.682 -3.964 -8.035 1.00 0.55 C ATOM 889 C THR A 56 -6.572 -4.965 -6.858 1.00 0.50 C ATOM 890 O THR A 56 -5.910 -4.699 -5.853 1.00 0.47 O ATOM 891 CB THR A 56 -5.609 -4.261 -9.102 1.00 0.67 C ATOM 892 OG1 THR A 56 -4.439 -3.497 -8.869 1.00 0.78 O ATOM 893 CG2 THR A 56 -6.094 -3.897 -10.504 1.00 0.74 C ATOM 0 H THR A 56 -6.282 -2.451 -6.668 1.00 0.54 H new ATOM 0 HA THR A 56 -7.684 -4.109 -8.438 1.00 0.55 H new ATOM 0 HB THR A 56 -5.403 -5.329 -9.034 1.00 0.67 H new ATOM 0 HG1 THR A 56 -3.772 -3.703 -9.557 1.00 0.78 H new ATOM 0 HG21 THR A 56 -5.311 -4.120 -11.229 1.00 0.74 H new ATOM 0 HG22 THR A 56 -6.986 -4.477 -10.743 1.00 0.74 H new ATOM 0 HG23 THR A 56 -6.332 -2.834 -10.542 1.00 0.74 H new ATOM 901 N ASN A 57 -7.253 -6.121 -6.978 1.00 0.55 N ATOM 902 CA ASN A 57 -7.425 -7.108 -5.908 1.00 0.59 C ATOM 903 C ASN A 57 -6.086 -7.612 -5.386 1.00 0.63 C ATOM 904 O ASN A 57 -5.445 -8.422 -6.051 1.00 0.69 O ATOM 905 CB ASN A 57 -8.253 -8.314 -6.381 1.00 0.67 C ATOM 906 CG ASN A 57 -8.569 -9.229 -5.198 1.00 1.63 C ATOM 907 OD1 ASN A 57 -7.856 -10.191 -4.914 1.00 3.16 O ATOM 908 ND2 ASN A 57 -9.638 -8.918 -4.469 1.00 2.20 N ATOM 0 H ASN A 57 -7.709 -6.396 -7.848 1.00 0.55 H new ATOM 0 HA ASN A 57 -7.955 -6.597 -5.104 1.00 0.59 H new ATOM 0 HB2 ASN A 57 -9.179 -7.971 -6.843 1.00 0.67 H new ATOM 0 HB3 ASN A 57 -7.703 -8.867 -7.142 1.00 0.67 H new ATOM 0 HD21 ASN A 57 -9.882 -9.482 -3.655 1.00 2.20 H new ATOM 0 HD22 ASN A 57 -10.214 -8.116 -4.724 1.00 2.20 H new ATOM 915 N LYS A 58 -5.696 -7.186 -4.184 1.00 0.71 N ATOM 916 CA LYS A 58 -4.482 -7.661 -3.544 1.00 0.79 C ATOM 917 C LYS A 58 -3.270 -7.416 -4.449 1.00 0.73 C ATOM 918 O LYS A 58 -2.402 -8.277 -4.584 1.00 0.80 O ATOM 919 CB LYS A 58 -4.657 -9.140 -3.161 1.00 0.91 C ATOM 920 CG LYS A 58 -5.791 -9.294 -2.138 1.00 1.09 C ATOM 921 CD LYS A 58 -5.798 -10.691 -1.503 1.00 1.28 C ATOM 922 CE LYS A 58 -6.694 -11.693 -2.248 1.00 2.12 C ATOM 923 NZ LYS A 58 -6.267 -11.919 -3.644 1.00 3.76 N ATOM 0 H LYS A 58 -6.216 -6.503 -3.633 1.00 0.71 H new ATOM 0 HA LYS A 58 -4.296 -7.104 -2.626 1.00 0.79 H new ATOM 0 HB2 LYS A 58 -4.878 -9.730 -4.051 1.00 0.91 H new ATOM 0 HB3 LYS A 58 -3.727 -9.528 -2.745 1.00 0.91 H new ATOM 0 HG2 LYS A 58 -5.682 -8.540 -1.358 1.00 1.09 H new ATOM 0 HG3 LYS A 58 -6.748 -9.111 -2.626 1.00 1.09 H new ATOM 0 HD2 LYS A 58 -4.778 -11.076 -1.477 1.00 1.28 H new ATOM 0 HD3 LYS A 58 -6.135 -10.611 -0.470 1.00 1.28 H new ATOM 0 HE2 LYS A 58 -6.690 -12.643 -1.714 1.00 2.12 H new ATOM 0 HE3 LYS A 58 -7.721 -11.328 -2.242 1.00 2.12 H new ATOM 0 HZ1 LYS A 58 -6.679 -12.808 -3.993 1.00 3.76 H new ATOM 0 HZ2 LYS A 58 -6.592 -11.130 -4.238 1.00 3.76 H new ATOM 0 HZ3 LYS A 58 -5.230 -11.979 -3.684 1.00 3.76 H new ATOM 937 N CYS A 59 -3.213 -6.223 -5.048 1.00 0.67 N ATOM 938 CA CYS A 59 -2.096 -5.799 -5.884 1.00 0.68 C ATOM 939 C CYS A 59 -0.881 -5.415 -5.050 1.00 0.81 C ATOM 940 O CYS A 59 0.252 -5.716 -5.417 1.00 1.16 O ATOM 941 CB CYS A 59 -2.518 -4.622 -6.772 1.00 0.80 C ATOM 942 SG CYS A 59 -3.178 -3.133 -5.954 1.00 1.68 S ATOM 0 H CYS A 59 -3.949 -5.522 -4.963 1.00 0.67 H new ATOM 0 HA CYS A 59 -1.814 -6.644 -6.512 1.00 0.68 H new ATOM 0 HB2 CYS A 59 -1.653 -4.323 -7.365 1.00 0.80 H new ATOM 0 HB3 CYS A 59 -3.273 -4.983 -7.470 1.00 0.80 H new ATOM 947 N ASN A 60 -1.118 -4.693 -3.959 1.00 0.92 N ATOM 948 CA ASN A 60 -0.068 -4.000 -3.238 1.00 1.20 C ATOM 949 C ASN A 60 0.793 -4.957 -2.419 1.00 1.65 C ATOM 950 O ASN A 60 1.907 -4.588 -2.060 1.00 2.75 O ATOM 951 CB ASN A 60 -0.675 -2.909 -2.360 1.00 1.22 C ATOM 952 CG ASN A 60 -1.483 -3.472 -1.195 1.00 1.44 C ATOM 953 OD1 ASN A 60 -2.215 -4.449 -1.334 1.00 3.03 O ATOM 954 ND2 ASN A 60 -1.400 -2.827 -0.037 1.00 1.09 N ATOM 0 H ASN A 60 -2.046 -4.575 -3.553 1.00 0.92 H new ATOM 0 HA ASN A 60 0.595 -3.536 -3.969 1.00 1.20 H new ATOM 0 HB2 ASN A 60 0.122 -2.276 -1.971 1.00 1.22 H new ATOM 0 HB3 ASN A 60 -1.318 -2.274 -2.969 1.00 1.22 H new ATOM 0 HD21 ASN A 60 -1.951 -3.140 0.762 1.00 1.09 H new ATOM 0 HD22 ASN A 60 -0.785 -2.018 0.053 1.00 1.09 H new