USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 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 5 GLN : amide:sc= 0.0146 K(o=2.4,f=-5.9) USER MOD Set 1.2: A 12 LYS NZ :NH3+ 171:sc= 2.41 (180deg=1.18) USER MOD Set 2.1: A 4 ASN : amide:sc= -0.0611 K(o=1.5,f=-4.8!) USER MOD Set 2.2: A 60 ASN : amide:sc= 1.53 K(o=1.5,f=-11!) USER MOD Set 3.1: A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ 151:sc= 0.115 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00474) USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= 1.24 (180deg=1.16) USER MOD Single : A 19 ASN : amide:sc=-0.00321 X(o=-0.0032,f=-0.096) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -106:sc= 1.11 (180deg=-0.651) USER MOD Single : A 24 MET CE :methyl 172:sc= 0 (180deg=-0.0399) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00143 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -36:sc= 1.45 USER MOD Single : A 50 LYS NZ :NH3+ -166:sc= 1.27 (180deg=1.04) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -1.04 K(o=-1,f=-6.6!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.384 USER MOD Single : A 57 ASN : amide:sc=-0.00262 X(o=-0.0026,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.987 -4.229 -3.425 1.00 0.67 N ATOM 2 CA LEU A 1 -11.515 -4.242 -3.454 1.00 0.54 C ATOM 3 C LEU A 1 -11.034 -4.718 -2.091 1.00 0.51 C ATOM 4 O LEU A 1 -11.687 -4.405 -1.097 1.00 0.56 O ATOM 5 CB LEU A 1 -10.978 -2.837 -3.757 1.00 0.46 C ATOM 6 CG LEU A 1 -9.449 -2.713 -3.648 1.00 0.40 C ATOM 7 CD1 LEU A 1 -8.748 -3.448 -4.791 1.00 0.47 C ATOM 8 CD2 LEU A 1 -9.078 -1.233 -3.723 1.00 0.38 C ATOM 0 H1 LEU A 1 -13.341 -3.498 -4.074 1.00 0.67 H new ATOM 0 H2 LEU A 1 -13.348 -5.158 -3.720 1.00 0.67 H new ATOM 0 H3 LEU A 1 -13.313 -4.022 -2.460 1.00 0.67 H new ATOM 0 HA LEU A 1 -11.151 -4.908 -4.236 1.00 0.54 H new ATOM 0 HB2 LEU A 1 -11.284 -2.552 -4.763 1.00 0.46 H new ATOM 0 HB3 LEU A 1 -11.439 -2.127 -3.070 1.00 0.46 H new ATOM 0 HG LEU A 1 -9.130 -3.156 -2.705 1.00 0.40 H new ATOM 0 HD11 LEU A 1 -7.669 -3.341 -4.685 1.00 0.47 H new ATOM 0 HD12 LEU A 1 -9.013 -4.505 -4.760 1.00 0.47 H new ATOM 0 HD13 LEU A 1 -9.063 -3.023 -5.744 1.00 0.47 H new ATOM 0 HD21 LEU A 1 -7.996 -1.125 -3.647 1.00 0.38 H new ATOM 0 HD22 LEU A 1 -9.418 -0.820 -4.673 1.00 0.38 H new ATOM 0 HD23 LEU A 1 -9.555 -0.696 -2.903 1.00 0.38 H new ATOM 20 N LYS A 2 -9.940 -5.480 -2.046 1.00 0.51 N ATOM 21 CA LYS A 2 -9.278 -5.866 -0.813 1.00 0.53 C ATOM 22 C LYS A 2 -7.782 -5.723 -1.062 1.00 0.59 C ATOM 23 O LYS A 2 -7.345 -5.923 -2.195 1.00 0.65 O ATOM 24 CB LYS A 2 -9.641 -7.314 -0.439 1.00 0.64 C ATOM 25 CG LYS A 2 -11.147 -7.593 -0.575 1.00 1.29 C ATOM 26 CD LYS A 2 -11.490 -9.046 -0.222 1.00 1.24 C ATOM 27 CE LYS A 2 -11.684 -9.231 1.286 1.00 2.69 C ATOM 28 NZ LYS A 2 -13.034 -8.828 1.737 1.00 3.85 N ATOM 0 H LYS A 2 -9.487 -5.849 -2.882 1.00 0.51 H new ATOM 0 HA LYS A 2 -9.592 -5.237 0.020 1.00 0.53 H new ATOM 0 HB2 LYS A 2 -9.087 -8.002 -1.079 1.00 0.64 H new ATOM 0 HB3 LYS A 2 -9.329 -7.511 0.587 1.00 0.64 H new ATOM 0 HG2 LYS A 2 -11.702 -6.919 0.078 1.00 1.29 H new ATOM 0 HG3 LYS A 2 -11.465 -7.382 -1.596 1.00 1.29 H new ATOM 0 HD2 LYS A 2 -12.399 -9.343 -0.745 1.00 1.24 H new ATOM 0 HD3 LYS A 2 -10.693 -9.703 -0.570 1.00 1.24 H new ATOM 0 HE2 LYS A 2 -11.515 -10.276 1.545 1.00 2.69 H new ATOM 0 HE3 LYS A 2 -10.936 -8.645 1.820 1.00 2.69 H new ATOM 0 HZ1 LYS A 2 -13.114 -8.972 2.764 1.00 3.85 H new ATOM 0 HZ2 LYS A 2 -13.189 -7.824 1.515 1.00 3.85 H new ATOM 0 HZ3 LYS A 2 -13.749 -9.404 1.249 1.00 3.85 H new ATOM 42 N CYS A 3 -7.015 -5.374 -0.032 1.00 0.67 N ATOM 43 CA CYS A 3 -5.569 -5.224 -0.106 1.00 0.77 C ATOM 44 C CYS A 3 -4.918 -6.295 0.751 1.00 0.53 C ATOM 45 O CYS A 3 -5.598 -7.067 1.426 1.00 0.80 O ATOM 46 CB CYS A 3 -5.155 -3.837 0.387 1.00 1.11 C ATOM 47 SG CYS A 3 -5.865 -2.470 -0.537 1.00 1.87 S ATOM 0 H CYS A 3 -7.392 -5.184 0.896 1.00 0.67 H new ATOM 0 HA CYS A 3 -5.245 -5.333 -1.141 1.00 0.77 H new ATOM 0 HB2 CYS A 3 -5.442 -3.738 1.434 1.00 1.11 H new ATOM 0 HB3 CYS A 3 -4.068 -3.761 0.345 1.00 1.11 H new ATOM 52 N ASN A 4 -3.591 -6.341 0.724 1.00 0.63 N ATOM 53 CA ASN A 4 -2.796 -7.246 1.530 1.00 0.60 C ATOM 54 C ASN A 4 -2.596 -6.656 2.921 1.00 0.67 C ATOM 55 O ASN A 4 -2.702 -5.443 3.111 1.00 1.00 O ATOM 56 CB ASN A 4 -1.436 -7.471 0.865 1.00 0.94 C ATOM 57 CG ASN A 4 -1.589 -8.109 -0.507 1.00 1.27 C ATOM 58 OD1 ASN A 4 -1.992 -7.459 -1.464 1.00 3.03 O ATOM 59 ND2 ASN A 4 -1.317 -9.403 -0.602 1.00 1.29 N ATOM 0 H ASN A 4 -3.030 -5.734 0.126 1.00 0.63 H new ATOM 0 HA ASN A 4 -3.316 -8.200 1.616 1.00 0.60 H new ATOM 0 HB2 ASN A 4 -0.914 -6.519 0.769 1.00 0.94 H new ATOM 0 HB3 ASN A 4 -0.821 -8.110 1.499 1.00 0.94 H new ATOM 0 HD21 ASN A 4 -1.442 -9.886 -1.491 1.00 1.29 H new ATOM 0 HD22 ASN A 4 -0.983 -9.915 0.214 1.00 1.29 H new ATOM 66 N GLN A 5 -2.252 -7.518 3.880 1.00 0.99 N ATOM 67 CA GLN A 5 -1.622 -7.107 5.123 1.00 1.37 C ATOM 68 C GLN A 5 -0.106 -7.258 4.978 1.00 1.25 C ATOM 69 O GLN A 5 0.388 -7.547 3.890 1.00 1.84 O ATOM 70 CB GLN A 5 -2.196 -7.910 6.306 1.00 2.31 C ATOM 71 CG GLN A 5 -3.001 -6.992 7.237 1.00 2.79 C ATOM 72 CD GLN A 5 -2.149 -5.882 7.842 1.00 3.74 C ATOM 73 OE1 GLN A 5 -2.339 -4.701 7.550 1.00 3.83 O ATOM 74 NE2 GLN A 5 -1.174 -6.252 8.666 1.00 5.34 N ATOM 0 H GLN A 5 -2.406 -8.524 3.810 1.00 0.99 H new ATOM 0 HA GLN A 5 -1.836 -6.059 5.335 1.00 1.37 H new ATOM 0 HB2 GLN A 5 -2.835 -8.711 5.934 1.00 2.31 H new ATOM 0 HB3 GLN A 5 -1.385 -8.381 6.862 1.00 2.31 H new ATOM 0 HG2 GLN A 5 -3.827 -6.549 6.680 1.00 2.79 H new ATOM 0 HG3 GLN A 5 -3.439 -7.587 8.038 1.00 2.79 H new ATOM 0 HE21 GLN A 5 -1.042 -7.238 8.889 1.00 5.34 H new ATOM 0 HE22 GLN A 5 -0.558 -5.549 9.075 1.00 5.34 H new ATOM 83 N LEU A 6 0.623 -7.009 6.068 1.00 1.57 N ATOM 84 CA LEU A 6 2.078 -7.028 6.106 1.00 1.56 C ATOM 85 C LEU A 6 2.626 -8.439 5.893 1.00 1.74 C ATOM 86 O LEU A 6 2.841 -8.859 4.760 1.00 2.15 O ATOM 87 CB LEU A 6 2.557 -6.430 7.440 1.00 1.89 C ATOM 88 CG LEU A 6 2.360 -4.912 7.532 1.00 1.83 C ATOM 89 CD1 LEU A 6 2.599 -4.476 8.983 1.00 2.50 C ATOM 90 CD2 LEU A 6 3.339 -4.176 6.609 1.00 2.26 C ATOM 0 H LEU A 6 0.202 -6.783 6.969 1.00 1.57 H new ATOM 0 HA LEU A 6 2.463 -6.420 5.287 1.00 1.56 H new ATOM 0 HB2 LEU A 6 2.019 -6.909 8.258 1.00 1.89 H new ATOM 0 HB3 LEU A 6 3.614 -6.661 7.575 1.00 1.89 H new ATOM 0 HG LEU A 6 1.346 -4.664 7.220 1.00 1.83 H new ATOM 0 HD11 LEU A 6 2.463 -3.398 9.066 1.00 2.50 H new ATOM 0 HD12 LEU A 6 1.889 -4.983 9.637 1.00 2.50 H new ATOM 0 HD13 LEU A 6 3.615 -4.737 9.279 1.00 2.50 H new ATOM 0 HD21 LEU A 6 3.179 -3.101 6.692 1.00 2.26 H new ATOM 0 HD22 LEU A 6 4.362 -4.414 6.900 1.00 2.26 H new ATOM 0 HD23 LEU A 6 3.172 -4.489 5.578 1.00 2.26 H new ATOM 102 N ILE A 7 2.891 -9.148 6.993 1.00 1.94 N ATOM 103 CA ILE A 7 3.412 -10.504 6.978 1.00 2.42 C ATOM 104 C ILE A 7 2.312 -11.537 6.729 1.00 2.36 C ATOM 105 O ILE A 7 2.430 -12.367 5.830 1.00 2.63 O ATOM 106 CB ILE A 7 4.308 -10.777 8.213 1.00 2.98 C ATOM 107 CG1 ILE A 7 5.760 -10.353 7.938 1.00 3.25 C ATOM 108 CG2 ILE A 7 4.244 -12.235 8.697 1.00 3.86 C ATOM 109 CD1 ILE A 7 6.548 -11.379 7.117 1.00 3.66 C ATOM 0 H ILE A 7 2.744 -8.782 7.934 1.00 1.94 H new ATOM 0 HA ILE A 7 4.077 -10.613 6.121 1.00 2.42 H new ATOM 0 HB ILE A 7 3.909 -10.168 9.024 1.00 2.98 H new ATOM 0 HG12 ILE A 7 5.758 -9.400 7.410 1.00 3.25 H new ATOM 0 HG13 ILE A 7 6.269 -10.190 8.888 1.00 3.25 H new ATOM 0 HG21 ILE A 7 4.893 -12.360 9.564 1.00 3.86 H new ATOM 0 HG22 ILE A 7 3.219 -12.482 8.973 1.00 3.86 H new ATOM 0 HG23 ILE A 7 4.574 -12.899 7.898 1.00 3.86 H new ATOM 0 HD11 ILE A 7 7.564 -11.016 6.960 1.00 3.66 H new ATOM 0 HD12 ILE A 7 6.580 -12.327 7.654 1.00 3.66 H new ATOM 0 HD13 ILE A 7 6.061 -11.524 6.153 1.00 3.66 H new ATOM 121 N PRO A 8 1.259 -11.523 7.546 1.00 2.23 N ATOM 122 CA PRO A 8 0.270 -12.568 7.556 1.00 2.38 C ATOM 123 C PRO A 8 -0.716 -12.395 6.398 1.00 2.06 C ATOM 124 O PRO A 8 -1.084 -11.263 6.069 1.00 1.96 O ATOM 125 CB PRO A 8 -0.441 -12.439 8.900 1.00 2.63 C ATOM 126 CG PRO A 8 -0.140 -11.027 9.410 1.00 2.49 C ATOM 127 CD PRO A 8 1.030 -10.538 8.571 1.00 2.18 C ATOM 0 HA PRO A 8 0.721 -13.553 7.431 1.00 2.38 H new ATOM 0 HB2 PRO A 8 -1.514 -12.592 8.789 1.00 2.63 H new ATOM 0 HB3 PRO A 8 -0.083 -13.191 9.603 1.00 2.63 H new ATOM 0 HG2 PRO A 8 -1.006 -10.375 9.296 1.00 2.49 H new ATOM 0 HG3 PRO A 8 0.113 -11.037 10.470 1.00 2.49 H new ATOM 0 HD2 PRO A 8 0.807 -9.567 8.129 1.00 2.18 H new ATOM 0 HD3 PRO A 8 1.919 -10.411 9.188 1.00 2.18 H new ATOM 135 N PRO A 9 -1.223 -13.502 5.833 1.00 2.04 N ATOM 136 CA PRO A 9 -2.377 -13.491 4.952 1.00 1.99 C ATOM 137 C PRO A 9 -3.655 -13.199 5.749 1.00 2.06 C ATOM 138 O PRO A 9 -4.579 -14.007 5.800 1.00 2.80 O ATOM 139 CB PRO A 9 -2.389 -14.857 4.257 1.00 2.10 C ATOM 140 CG PRO A 9 -1.550 -15.776 5.149 1.00 2.30 C ATOM 141 CD PRO A 9 -0.733 -14.852 6.053 1.00 2.27 C ATOM 0 HA PRO A 9 -2.326 -12.701 4.202 1.00 1.99 H new ATOM 0 HB2 PRO A 9 -3.406 -15.235 4.151 1.00 2.10 H new ATOM 0 HB3 PRO A 9 -1.967 -14.791 3.254 1.00 2.10 H new ATOM 0 HG2 PRO A 9 -2.187 -16.436 5.738 1.00 2.30 H new ATOM 0 HG3 PRO A 9 -0.899 -16.413 4.550 1.00 2.30 H new ATOM 0 HD2 PRO A 9 -0.845 -15.138 7.099 1.00 2.27 H new ATOM 0 HD3 PRO A 9 0.329 -14.920 5.816 1.00 2.27 H new ATOM 149 N PHE A 10 -3.726 -12.005 6.337 1.00 1.63 N ATOM 150 CA PHE A 10 -4.950 -11.457 6.901 1.00 1.65 C ATOM 151 C PHE A 10 -5.686 -10.642 5.857 1.00 1.59 C ATOM 152 O PHE A 10 -6.883 -10.417 6.019 1.00 2.99 O ATOM 153 CB PHE A 10 -4.624 -10.571 8.105 1.00 1.88 C ATOM 154 CG PHE A 10 -3.935 -11.266 9.262 1.00 2.09 C ATOM 155 CD1 PHE A 10 -4.028 -12.666 9.416 1.00 3.32 C ATOM 156 CD2 PHE A 10 -3.348 -10.496 10.281 1.00 2.52 C ATOM 157 CE1 PHE A 10 -3.410 -13.299 10.504 1.00 3.91 C ATOM 158 CE2 PHE A 10 -2.725 -11.131 11.370 1.00 3.02 C ATOM 159 CZ PHE A 10 -2.726 -12.533 11.461 1.00 3.38 C ATOM 0 H PHE A 10 -2.921 -11.386 6.434 1.00 1.63 H new ATOM 0 HA PHE A 10 -5.584 -12.283 7.224 1.00 1.65 H new ATOM 0 HB2 PHE A 10 -3.991 -9.750 7.768 1.00 1.88 H new ATOM 0 HB3 PHE A 10 -5.551 -10.129 8.470 1.00 1.88 H new ATOM 0 HD1 PHE A 10 -4.577 -13.252 8.693 1.00 3.32 H new ATOM 0 HD2 PHE A 10 -3.375 -9.418 10.228 1.00 2.52 H new ATOM 0 HE1 PHE A 10 -3.460 -14.373 10.605 1.00 3.91 H new ATOM 0 HE2 PHE A 10 -2.246 -10.541 12.137 1.00 3.02 H new ATOM 0 HZ PHE A 10 -2.200 -13.022 12.268 1.00 3.38 H new ATOM 169 N TRP A 11 -4.962 -10.182 4.822 1.00 0.84 N ATOM 170 CA TRP A 11 -5.438 -9.174 3.889 1.00 0.71 C ATOM 171 C TRP A 11 -6.004 -7.973 4.666 1.00 1.30 C ATOM 172 O TRP A 11 -5.839 -7.875 5.883 1.00 2.20 O ATOM 173 CB TRP A 11 -6.341 -9.803 2.802 1.00 0.81 C ATOM 174 CG TRP A 11 -7.252 -10.916 3.225 1.00 1.06 C ATOM 175 CD1 TRP A 11 -6.899 -12.212 3.396 1.00 1.27 C ATOM 176 CD2 TRP A 11 -8.627 -10.814 3.693 1.00 1.33 C ATOM 177 NE1 TRP A 11 -7.959 -12.914 3.931 1.00 1.57 N ATOM 178 CE2 TRP A 11 -9.053 -12.099 4.140 1.00 1.68 C ATOM 179 CE3 TRP A 11 -9.535 -9.746 3.838 1.00 1.51 C ATOM 180 CZ2 TRP A 11 -10.329 -12.318 4.681 1.00 2.13 C ATOM 181 CZ3 TRP A 11 -10.824 -9.959 4.358 1.00 1.98 C ATOM 182 CH2 TRP A 11 -11.224 -11.241 4.776 1.00 2.28 C ATOM 0 H TRP A 11 -4.019 -10.511 4.617 1.00 0.84 H new ATOM 0 HA TRP A 11 -4.618 -8.755 3.306 1.00 0.71 H new ATOM 0 HB2 TRP A 11 -6.954 -9.010 2.372 1.00 0.81 H new ATOM 0 HB3 TRP A 11 -5.699 -10.177 2.005 1.00 0.81 H new ATOM 0 HD1 TRP A 11 -5.935 -12.632 3.151 1.00 1.27 H new ATOM 0 HE1 TRP A 11 -7.937 -13.911 4.145 1.00 1.57 H new ATOM 0 HE3 TRP A 11 -9.237 -8.750 3.546 1.00 1.51 H new ATOM 0 HZ2 TRP A 11 -10.618 -13.302 5.020 1.00 2.13 H new ATOM 0 HZ3 TRP A 11 -11.513 -9.131 4.437 1.00 1.98 H new ATOM 0 HH2 TRP A 11 -12.218 -11.396 5.169 1.00 2.28 H new ATOM 193 N LYS A 12 -6.602 -7.002 3.982 1.00 1.11 N ATOM 194 CA LYS A 12 -7.223 -5.876 4.643 1.00 1.77 C ATOM 195 C LYS A 12 -8.267 -5.292 3.703 1.00 1.50 C ATOM 196 O LYS A 12 -7.951 -4.892 2.584 1.00 1.28 O ATOM 197 CB LYS A 12 -6.142 -4.868 5.048 1.00 2.53 C ATOM 198 CG LYS A 12 -6.698 -3.840 6.036 1.00 2.74 C ATOM 199 CD LYS A 12 -5.600 -3.329 6.981 1.00 3.57 C ATOM 200 CE LYS A 12 -4.521 -2.540 6.226 1.00 4.94 C ATOM 201 NZ LYS A 12 -3.358 -2.230 7.081 1.00 6.37 N ATOM 0 H LYS A 12 -6.666 -6.980 2.964 1.00 1.11 H new ATOM 0 HA LYS A 12 -7.731 -6.173 5.561 1.00 1.77 H new ATOM 0 HB2 LYS A 12 -5.300 -5.393 5.499 1.00 2.53 H new ATOM 0 HB3 LYS A 12 -5.763 -4.359 4.162 1.00 2.53 H new ATOM 0 HG2 LYS A 12 -7.130 -3.002 5.489 1.00 2.74 H new ATOM 0 HG3 LYS A 12 -7.503 -4.289 6.618 1.00 2.74 H new ATOM 0 HD2 LYS A 12 -6.046 -2.694 7.747 1.00 3.57 H new ATOM 0 HD3 LYS A 12 -5.140 -4.173 7.495 1.00 3.57 H new ATOM 0 HE2 LYS A 12 -4.191 -3.115 5.361 1.00 4.94 H new ATOM 0 HE3 LYS A 12 -4.950 -1.612 5.847 1.00 4.94 H new ATOM 0 HZ1 LYS A 12 -2.594 -1.834 6.497 1.00 6.37 H new ATOM 0 HZ2 LYS A 12 -3.635 -1.537 7.806 1.00 6.37 H new ATOM 0 HZ3 LYS A 12 -3.025 -3.100 7.543 1.00 6.37 H new ATOM 215 N THR A 13 -9.527 -5.306 4.132 1.00 1.59 N ATOM 216 CA THR A 13 -10.631 -4.807 3.335 1.00 1.37 C ATOM 217 C THR A 13 -10.544 -3.288 3.213 1.00 1.21 C ATOM 218 O THR A 13 -10.206 -2.607 4.180 1.00 1.61 O ATOM 219 CB THR A 13 -11.941 -5.259 3.988 1.00 1.82 C ATOM 220 OG1 THR A 13 -11.856 -6.649 4.225 1.00 2.09 O ATOM 221 CG2 THR A 13 -13.145 -5.030 3.077 1.00 1.77 C ATOM 0 H THR A 13 -9.806 -5.666 5.045 1.00 1.59 H new ATOM 0 HA THR A 13 -10.589 -5.209 2.323 1.00 1.37 H new ATOM 0 HB THR A 13 -12.077 -4.682 4.903 1.00 1.82 H new ATOM 0 HG1 THR A 13 -12.685 -6.961 4.645 1.00 2.09 H new ATOM 0 HG21 THR A 13 -14.052 -5.365 3.581 1.00 1.77 H new ATOM 0 HG22 THR A 13 -13.230 -3.968 2.846 1.00 1.77 H new ATOM 0 HG23 THR A 13 -13.014 -5.593 2.153 1.00 1.77 H new ATOM 229 N CYS A 14 -10.854 -2.763 2.025 1.00 0.74 N ATOM 230 CA CYS A 14 -10.890 -1.327 1.804 1.00 0.64 C ATOM 231 C CYS A 14 -12.272 -0.785 2.128 1.00 0.63 C ATOM 232 O CYS A 14 -13.259 -1.373 1.685 1.00 0.73 O ATOM 233 CB CYS A 14 -10.536 -0.980 0.362 1.00 0.67 C ATOM 234 SG CYS A 14 -8.890 -1.499 -0.118 1.00 0.93 S ATOM 0 H CYS A 14 -11.084 -3.319 1.202 1.00 0.74 H new ATOM 0 HA CYS A 14 -10.151 -0.870 2.461 1.00 0.64 H new ATOM 0 HB2 CYS A 14 -11.263 -1.445 -0.304 1.00 0.67 H new ATOM 0 HB3 CYS A 14 -10.622 0.098 0.225 1.00 0.67 H new ATOM 239 N PRO A 15 -12.364 0.322 2.878 1.00 0.74 N ATOM 240 CA PRO A 15 -13.626 0.998 3.079 1.00 0.92 C ATOM 241 C PRO A 15 -14.048 1.712 1.794 1.00 0.87 C ATOM 242 O PRO A 15 -13.235 1.978 0.906 1.00 0.84 O ATOM 243 CB PRO A 15 -13.409 1.962 4.244 1.00 1.20 C ATOM 244 CG PRO A 15 -11.894 2.153 4.348 1.00 1.17 C ATOM 245 CD PRO A 15 -11.269 1.027 3.525 1.00 0.90 C ATOM 0 HA PRO A 15 -14.435 0.308 3.316 1.00 0.92 H new ATOM 0 HB2 PRO A 15 -13.912 2.912 4.065 1.00 1.20 H new ATOM 0 HB3 PRO A 15 -13.817 1.555 5.170 1.00 1.20 H new ATOM 0 HG2 PRO A 15 -11.597 3.129 3.963 1.00 1.17 H new ATOM 0 HG3 PRO A 15 -11.565 2.106 5.386 1.00 1.17 H new ATOM 0 HD2 PRO A 15 -10.576 1.428 2.785 1.00 0.90 H new ATOM 0 HD3 PRO A 15 -10.698 0.352 4.163 1.00 0.90 H new ATOM 253 N LYS A 16 -15.343 2.012 1.692 1.00 1.03 N ATOM 254 CA LYS A 16 -15.896 2.630 0.504 1.00 1.11 C ATOM 255 C LYS A 16 -15.370 4.059 0.374 1.00 1.20 C ATOM 256 O LYS A 16 -15.296 4.794 1.356 1.00 1.43 O ATOM 257 CB LYS A 16 -17.427 2.578 0.557 1.00 1.35 C ATOM 258 CG LYS A 16 -18.089 2.942 -0.780 1.00 1.56 C ATOM 259 CD LYS A 16 -18.042 1.759 -1.760 1.00 2.90 C ATOM 260 CE LYS A 16 -18.575 2.136 -3.149 1.00 3.60 C ATOM 261 NZ LYS A 16 -20.011 2.485 -3.128 1.00 3.46 N ATOM 0 H LYS A 16 -16.026 1.832 2.428 1.00 1.03 H new ATOM 0 HA LYS A 16 -15.581 2.082 -0.384 1.00 1.11 H new ATOM 0 HB2 LYS A 16 -17.741 1.576 0.850 1.00 1.35 H new ATOM 0 HB3 LYS A 16 -17.781 3.261 1.329 1.00 1.35 H new ATOM 0 HG2 LYS A 16 -19.125 3.236 -0.609 1.00 1.56 H new ATOM 0 HG3 LYS A 16 -17.582 3.802 -1.218 1.00 1.56 H new ATOM 0 HD2 LYS A 16 -17.015 1.405 -1.850 1.00 2.90 H new ATOM 0 HD3 LYS A 16 -18.630 0.933 -1.359 1.00 2.90 H new ATOM 0 HE2 LYS A 16 -18.005 2.980 -3.537 1.00 3.60 H new ATOM 0 HE3 LYS A 16 -18.417 1.303 -3.834 1.00 3.60 H new ATOM 0 HZ1 LYS A 16 -20.330 2.699 -4.094 1.00 3.46 H new ATOM 0 HZ2 LYS A 16 -20.557 1.684 -2.752 1.00 3.46 H new ATOM 0 HZ3 LYS A 16 -20.157 3.318 -2.523 1.00 3.46 H new ATOM 275 N GLY A 17 -15.015 4.446 -0.852 1.00 1.24 N ATOM 276 CA GLY A 17 -14.464 5.758 -1.143 1.00 1.46 C ATOM 277 C GLY A 17 -12.984 5.837 -0.778 1.00 1.01 C ATOM 278 O GLY A 17 -12.447 6.930 -0.627 1.00 1.11 O ATOM 0 H GLY A 17 -15.105 3.848 -1.674 1.00 1.24 H new ATOM 0 HA2 GLY A 17 -14.591 5.980 -2.203 1.00 1.46 H new ATOM 0 HA3 GLY A 17 -15.017 6.517 -0.590 1.00 1.46 H new ATOM 282 N LYS A 18 -12.316 4.687 -0.651 1.00 1.08 N ATOM 283 CA LYS A 18 -10.917 4.634 -0.277 1.00 0.77 C ATOM 284 C LYS A 18 -10.281 3.435 -0.966 1.00 0.84 C ATOM 285 O LYS A 18 -9.799 2.529 -0.290 1.00 1.29 O ATOM 286 CB LYS A 18 -10.840 4.590 1.261 1.00 0.98 C ATOM 287 CG LYS A 18 -9.508 5.163 1.732 1.00 1.29 C ATOM 288 CD LYS A 18 -9.278 4.923 3.227 1.00 1.03 C ATOM 289 CE LYS A 18 -8.271 5.937 3.801 1.00 1.50 C ATOM 290 NZ LYS A 18 -7.156 5.276 4.508 1.00 2.10 N ATOM 0 H LYS A 18 -12.738 3.772 -0.807 1.00 1.08 H new ATOM 0 HA LYS A 18 -10.357 5.511 -0.601 1.00 0.77 H new ATOM 0 HB2 LYS A 18 -11.663 5.160 1.691 1.00 0.98 H new ATOM 0 HB3 LYS A 18 -10.947 3.563 1.610 1.00 0.98 H new ATOM 0 HG2 LYS A 18 -8.697 4.710 1.163 1.00 1.29 H new ATOM 0 HG3 LYS A 18 -9.481 6.233 1.528 1.00 1.29 H new ATOM 0 HD2 LYS A 18 -10.225 5.003 3.761 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -8.908 3.910 3.383 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -7.874 6.550 2.992 1.00 1.50 H new ATOM 0 HE3 LYS A 18 -8.786 6.610 4.487 1.00 1.50 H new ATOM 0 HZ1 LYS A 18 -6.335 5.914 4.535 1.00 2.10 H new ATOM 0 HZ2 LYS A 18 -7.448 5.047 5.480 1.00 2.10 H new ATOM 0 HZ3 LYS A 18 -6.898 4.401 4.009 1.00 2.10 H new ATOM 304 N ASN A 19 -10.337 3.398 -2.309 1.00 0.74 N ATOM 305 CA ASN A 19 -10.245 2.108 -2.988 1.00 0.62 C ATOM 306 C ASN A 19 -8.967 2.053 -3.806 1.00 0.50 C ATOM 307 O ASN A 19 -8.967 1.558 -4.931 1.00 0.56 O ATOM 308 CB ASN A 19 -11.500 1.764 -3.811 1.00 0.70 C ATOM 309 CG ASN A 19 -12.800 2.301 -3.215 1.00 1.17 C ATOM 310 OD1 ASN A 19 -13.478 1.684 -2.402 1.00 1.25 O ATOM 311 ND2 ASN A 19 -13.151 3.511 -3.662 1.00 2.88 N ATOM 0 H ASN A 19 -10.441 4.210 -2.917 1.00 0.74 H new ATOM 0 HA ASN A 19 -10.200 1.329 -2.227 1.00 0.62 H new ATOM 0 HB2 ASN A 19 -11.382 2.163 -4.818 1.00 0.70 H new ATOM 0 HB3 ASN A 19 -11.575 0.681 -3.904 1.00 0.70 H new ATOM 0 HD21 ASN A 19 -14.008 3.950 -3.326 1.00 2.88 H new ATOM 0 HD22 ASN A 19 -12.562 3.995 -4.339 1.00 2.88 H new ATOM 318 N LEU A 20 -7.872 2.543 -3.226 1.00 0.44 N ATOM 319 CA LEU A 20 -6.542 2.178 -3.694 1.00 0.40 C ATOM 320 C LEU A 20 -5.974 1.104 -2.790 1.00 0.54 C ATOM 321 O LEU A 20 -6.467 0.914 -1.682 1.00 1.07 O ATOM 322 CB LEU A 20 -5.623 3.399 -3.750 1.00 0.45 C ATOM 323 CG LEU A 20 -6.104 4.355 -4.843 1.00 0.41 C ATOM 324 CD1 LEU A 20 -5.202 5.586 -4.850 1.00 0.52 C ATOM 325 CD2 LEU A 20 -6.066 3.699 -6.216 1.00 0.41 C ATOM 0 H LEU A 20 -7.882 3.189 -2.437 1.00 0.44 H new ATOM 0 HA LEU A 20 -6.614 1.787 -4.709 1.00 0.40 H new ATOM 0 HB2 LEU A 20 -5.617 3.907 -2.786 1.00 0.45 H new ATOM 0 HB3 LEU A 20 -4.598 3.086 -3.952 1.00 0.45 H new ATOM 0 HG LEU A 20 -7.137 4.632 -4.630 1.00 0.41 H new ATOM 0 HD11 LEU A 20 -5.534 6.276 -5.625 1.00 0.52 H new ATOM 0 HD12 LEU A 20 -5.252 6.079 -3.879 1.00 0.52 H new ATOM 0 HD13 LEU A 20 -4.174 5.283 -5.050 1.00 0.52 H new ATOM 0 HD21 LEU A 20 -6.414 4.407 -6.968 1.00 0.41 H new ATOM 0 HD22 LEU A 20 -5.044 3.398 -6.447 1.00 0.41 H new ATOM 0 HD23 LEU A 20 -6.712 2.821 -6.218 1.00 0.41 H new ATOM 337 N CYS A 21 -4.915 0.438 -3.247 1.00 0.33 N ATOM 338 CA CYS A 21 -4.005 -0.265 -2.360 1.00 0.37 C ATOM 339 C CYS A 21 -2.652 0.407 -2.556 1.00 0.38 C ATOM 340 O CYS A 21 -2.222 0.582 -3.694 1.00 0.42 O ATOM 341 CB CYS A 21 -3.923 -1.762 -2.686 1.00 0.51 C ATOM 342 SG CYS A 21 -5.444 -2.715 -2.536 1.00 0.63 S ATOM 0 H CYS A 21 -4.669 0.374 -4.235 1.00 0.33 H new ATOM 0 HA CYS A 21 -4.347 -0.210 -1.326 1.00 0.37 H new ATOM 0 HB2 CYS A 21 -3.557 -1.867 -3.707 1.00 0.51 H new ATOM 0 HB3 CYS A 21 -3.176 -2.211 -2.032 1.00 0.51 H new ATOM 347 N TYR A 22 -2.006 0.814 -1.464 1.00 0.42 N ATOM 348 CA TYR A 22 -0.624 1.280 -1.450 1.00 0.47 C ATOM 349 C TYR A 22 0.252 0.300 -0.669 1.00 0.57 C ATOM 350 O TYR A 22 -0.238 -0.449 0.179 1.00 0.61 O ATOM 351 CB TYR A 22 -0.534 2.687 -0.833 1.00 0.46 C ATOM 352 CG TYR A 22 -0.488 2.725 0.688 1.00 0.46 C ATOM 353 CD1 TYR A 22 0.720 2.625 1.400 1.00 1.62 C ATOM 354 CD2 TYR A 22 -1.706 2.783 1.396 1.00 1.47 C ATOM 355 CE1 TYR A 22 0.706 2.563 2.804 1.00 1.62 C ATOM 356 CE2 TYR A 22 -1.716 2.749 2.800 1.00 1.51 C ATOM 357 CZ TYR A 22 -0.508 2.641 3.504 1.00 0.57 C ATOM 358 OH TYR A 22 -0.520 2.587 4.865 1.00 0.66 O ATOM 0 H TYR A 22 -2.442 0.828 -0.542 1.00 0.42 H new ATOM 0 HA TYR A 22 -0.264 1.333 -2.477 1.00 0.47 H new ATOM 0 HB2 TYR A 22 0.358 3.180 -1.220 1.00 0.46 H new ATOM 0 HB3 TYR A 22 -1.392 3.270 -1.169 1.00 0.46 H new ATOM 0 HD1 TYR A 22 1.659 2.596 0.868 1.00 1.62 H new ATOM 0 HD2 TYR A 22 -2.638 2.854 0.855 1.00 1.47 H new ATOM 0 HE1 TYR A 22 1.633 2.455 3.347 1.00 1.62 H new ATOM 0 HE2 TYR A 22 -2.652 2.806 3.336 1.00 1.51 H new ATOM 0 HH TYR A 22 -1.443 2.656 5.187 1.00 0.66 H new ATOM 368 N LYS A 23 1.562 0.362 -0.904 1.00 0.69 N ATOM 369 CA LYS A 23 2.559 -0.215 -0.011 1.00 0.82 C ATOM 370 C LYS A 23 3.717 0.777 0.123 1.00 0.73 C ATOM 371 O LYS A 23 4.255 1.225 -0.890 1.00 0.85 O ATOM 372 CB LYS A 23 3.010 -1.591 -0.513 1.00 1.31 C ATOM 373 CG LYS A 23 3.332 -1.611 -2.014 1.00 1.53 C ATOM 374 CD LYS A 23 4.578 -2.460 -2.286 1.00 1.02 C ATOM 375 CE LYS A 23 4.650 -2.835 -3.773 1.00 2.16 C ATOM 376 NZ LYS A 23 3.915 -4.088 -4.047 1.00 3.13 N ATOM 0 H LYS A 23 1.961 0.817 -1.725 1.00 0.69 H new ATOM 0 HA LYS A 23 2.134 -0.384 0.978 1.00 0.82 H new ATOM 0 HB2 LYS A 23 3.892 -1.903 0.046 1.00 1.31 H new ATOM 0 HB3 LYS A 23 2.227 -2.321 -0.306 1.00 1.31 H new ATOM 0 HG2 LYS A 23 2.484 -2.012 -2.568 1.00 1.53 H new ATOM 0 HG3 LYS A 23 3.493 -0.594 -2.371 1.00 1.53 H new ATOM 0 HD2 LYS A 23 5.473 -1.908 -1.999 1.00 1.02 H new ATOM 0 HD3 LYS A 23 4.552 -3.363 -1.677 1.00 1.02 H new ATOM 0 HE2 LYS A 23 4.233 -2.027 -4.375 1.00 2.16 H new ATOM 0 HE3 LYS A 23 5.692 -2.949 -4.071 1.00 2.16 H new ATOM 0 HZ1 LYS A 23 4.593 -4.860 -4.210 1.00 3.13 H new ATOM 0 HZ2 LYS A 23 3.313 -4.322 -3.232 1.00 3.13 H new ATOM 0 HZ3 LYS A 23 3.322 -3.965 -4.892 1.00 3.13 H new ATOM 390 N MET A 24 4.047 1.168 1.357 1.00 0.63 N ATOM 391 CA MET A 24 5.048 2.191 1.623 1.00 0.51 C ATOM 392 C MET A 24 6.414 1.529 1.811 1.00 0.51 C ATOM 393 O MET A 24 6.573 0.673 2.685 1.00 0.67 O ATOM 394 CB MET A 24 4.636 3.013 2.851 1.00 0.51 C ATOM 395 CG MET A 24 5.570 4.216 3.042 1.00 0.66 C ATOM 396 SD MET A 24 7.031 3.909 4.068 1.00 2.47 S ATOM 397 CE MET A 24 6.394 4.459 5.664 1.00 1.89 C ATOM 0 H MET A 24 3.623 0.779 2.199 1.00 0.63 H new ATOM 0 HA MET A 24 5.120 2.875 0.778 1.00 0.51 H new ATOM 0 HB2 MET A 24 3.609 3.359 2.734 1.00 0.51 H new ATOM 0 HB3 MET A 24 4.661 2.383 3.740 1.00 0.51 H new ATOM 0 HG2 MET A 24 5.901 4.557 2.061 1.00 0.66 H new ATOM 0 HG3 MET A 24 4.999 5.031 3.487 1.00 0.66 H new ATOM 0 HE1 MET A 24 7.111 4.211 6.447 1.00 1.89 H new ATOM 0 HE2 MET A 24 6.240 5.538 5.642 1.00 1.89 H new ATOM 0 HE3 MET A 24 5.446 3.961 5.869 1.00 1.89 H new ATOM 407 N THR A 25 7.383 1.917 0.981 1.00 0.55 N ATOM 408 CA THR A 25 8.733 1.391 0.962 1.00 0.61 C ATOM 409 C THR A 25 9.738 2.535 1.192 1.00 0.50 C ATOM 410 O THR A 25 9.359 3.701 1.269 1.00 0.52 O ATOM 411 CB THR A 25 8.916 0.684 -0.391 1.00 0.84 C ATOM 412 OG1 THR A 25 8.242 1.370 -1.430 1.00 1.22 O ATOM 413 CG2 THR A 25 8.345 -0.734 -0.367 1.00 1.20 C ATOM 0 H THR A 25 7.234 2.639 0.276 1.00 0.55 H new ATOM 0 HA THR A 25 8.911 0.671 1.761 1.00 0.61 H new ATOM 0 HB THR A 25 9.991 0.665 -0.571 1.00 0.84 H new ATOM 0 HG1 THR A 25 8.379 0.897 -2.277 1.00 1.22 H new ATOM 0 HG21 THR A 25 8.493 -1.202 -1.340 1.00 1.20 H new ATOM 0 HG22 THR A 25 8.855 -1.319 0.398 1.00 1.20 H new ATOM 0 HG23 THR A 25 7.279 -0.693 -0.142 1.00 1.20 H new ATOM 421 N MET A 26 11.029 2.220 1.332 1.00 0.57 N ATOM 422 CA MET A 26 12.080 3.216 1.540 1.00 0.61 C ATOM 423 C MET A 26 12.755 3.557 0.231 1.00 0.83 C ATOM 424 O MET A 26 12.812 2.726 -0.668 1.00 0.97 O ATOM 425 CB MET A 26 13.187 2.675 2.433 1.00 0.66 C ATOM 426 CG MET A 26 12.642 2.214 3.781 1.00 0.77 C ATOM 427 SD MET A 26 12.075 0.498 3.808 1.00 2.34 S ATOM 428 CE MET A 26 11.555 0.388 5.526 1.00 2.92 C ATOM 0 H MET A 26 11.375 1.261 1.304 1.00 0.57 H new ATOM 0 HA MET A 26 11.594 4.082 1.990 1.00 0.61 H new ATOM 0 HB2 MET A 26 13.683 1.842 1.935 1.00 0.66 H new ATOM 0 HB3 MET A 26 13.940 3.447 2.589 1.00 0.66 H new ATOM 0 HG2 MET A 26 13.419 2.339 4.536 1.00 0.77 H new ATOM 0 HG3 MET A 26 11.813 2.862 4.065 1.00 0.77 H new ATOM 0 HE1 MET A 26 11.172 -0.613 5.727 1.00 2.92 H new ATOM 0 HE2 MET A 26 12.406 0.589 6.177 1.00 2.92 H new ATOM 0 HE3 MET A 26 10.771 1.121 5.717 1.00 2.92 H new ATOM 438 N ARG A 27 13.279 4.772 0.113 1.00 1.04 N ATOM 439 CA ARG A 27 13.980 5.141 -1.105 1.00 1.26 C ATOM 440 C ARG A 27 15.350 4.494 -1.054 1.00 1.16 C ATOM 441 O ARG A 27 15.929 4.078 -2.055 1.00 1.34 O ATOM 442 CB ARG A 27 14.062 6.667 -1.180 1.00 1.57 C ATOM 443 CG ARG A 27 15.202 7.187 -2.062 1.00 1.76 C ATOM 444 CD ARG A 27 16.481 7.540 -1.307 1.00 2.76 C ATOM 445 NE ARG A 27 17.366 8.321 -2.175 1.00 3.01 N ATOM 446 CZ ARG A 27 18.277 7.786 -3.003 1.00 3.65 C ATOM 447 NH1 ARG A 27 18.291 6.462 -3.217 1.00 3.92 N ATOM 448 NH2 ARG A 27 19.168 8.578 -3.609 1.00 4.60 N ATOM 0 H ARG A 27 13.233 5.499 0.827 1.00 1.04 H new ATOM 0 HA ARG A 27 13.463 4.796 -2.001 1.00 1.26 H new ATOM 0 HB2 ARG A 27 13.117 7.053 -1.561 1.00 1.57 H new ATOM 0 HB3 ARG A 27 14.186 7.064 -0.172 1.00 1.57 H new ATOM 0 HG2 ARG A 27 15.436 6.432 -2.813 1.00 1.76 H new ATOM 0 HG3 ARG A 27 14.856 8.072 -2.596 1.00 1.76 H new ATOM 0 HD2 ARG A 27 16.240 8.110 -0.410 1.00 2.76 H new ATOM 0 HD3 ARG A 27 16.985 6.630 -0.981 1.00 2.76 H new ATOM 0 HE ARG A 27 17.285 9.337 -2.148 1.00 3.01 H new ATOM 0 HH11 ARG A 27 17.610 5.863 -2.751 1.00 3.92 H new ATOM 0 HH12 ARG A 27 18.983 6.054 -3.846 1.00 3.92 H new ATOM 0 HH21 ARG A 27 19.153 9.584 -3.441 1.00 4.60 H new ATOM 0 HH22 ARG A 27 19.862 8.176 -4.239 1.00 4.60 H new ATOM 462 N ALA A 28 15.903 4.549 0.157 1.00 1.06 N ATOM 463 CA ALA A 28 17.245 4.123 0.471 1.00 1.11 C ATOM 464 C ALA A 28 17.331 2.603 0.436 1.00 1.16 C ATOM 465 O ALA A 28 18.407 2.056 0.215 1.00 1.36 O ATOM 466 CB ALA A 28 17.601 4.666 1.856 1.00 1.06 C ATOM 0 H ALA A 28 15.401 4.907 0.969 1.00 1.06 H new ATOM 0 HA ALA A 28 17.953 4.507 -0.263 1.00 1.11 H new ATOM 0 HB1 ALA A 28 18.613 4.358 2.119 1.00 1.06 H new ATOM 0 HB2 ALA A 28 17.544 5.754 1.846 1.00 1.06 H new ATOM 0 HB3 ALA A 28 16.900 4.273 2.592 1.00 1.06 H new ATOM 472 N ALA A 29 16.202 1.927 0.676 1.00 1.07 N ATOM 473 CA ALA A 29 16.176 0.482 0.829 1.00 1.26 C ATOM 474 C ALA A 29 14.754 -0.076 0.699 1.00 1.28 C ATOM 475 O ALA A 29 14.205 -0.574 1.680 1.00 1.31 O ATOM 476 CB ALA A 29 16.795 0.128 2.189 1.00 1.32 C ATOM 0 H ALA A 29 15.288 2.371 0.768 1.00 1.07 H new ATOM 0 HA ALA A 29 16.758 0.023 0.030 1.00 1.26 H new ATOM 0 HB1 ALA A 29 16.785 -0.954 2.323 1.00 1.32 H new ATOM 0 HB2 ALA A 29 17.823 0.488 2.226 1.00 1.32 H new ATOM 0 HB3 ALA A 29 16.217 0.598 2.985 1.00 1.32 H new ATOM 482 N PRO A 30 14.141 -0.008 -0.493 1.00 1.41 N ATOM 483 CA PRO A 30 12.831 -0.574 -0.777 1.00 1.55 C ATOM 484 C PRO A 30 12.902 -2.105 -0.813 1.00 1.90 C ATOM 485 O PRO A 30 12.616 -2.728 -1.833 1.00 2.32 O ATOM 486 CB PRO A 30 12.389 0.038 -2.116 1.00 1.72 C ATOM 487 CG PRO A 30 13.676 0.523 -2.786 1.00 1.83 C ATOM 488 CD PRO A 30 14.719 0.604 -1.668 1.00 1.58 C ATOM 0 HA PRO A 30 12.101 -0.340 -0.002 1.00 1.55 H new ATOM 0 HB2 PRO A 30 11.878 -0.699 -2.735 1.00 1.72 H new ATOM 0 HB3 PRO A 30 11.693 0.862 -1.960 1.00 1.72 H new ATOM 0 HG2 PRO A 30 13.994 -0.166 -3.569 1.00 1.83 H new ATOM 0 HG3 PRO A 30 13.530 1.495 -3.257 1.00 1.83 H new ATOM 0 HD2 PRO A 30 15.634 0.088 -1.959 1.00 1.58 H new ATOM 0 HD3 PRO A 30 14.988 1.641 -1.468 1.00 1.58 H new ATOM 496 N MET A 31 13.268 -2.712 0.316 1.00 1.86 N ATOM 497 CA MET A 31 13.298 -4.149 0.499 1.00 2.22 C ATOM 498 C MET A 31 12.009 -4.574 1.201 1.00 2.23 C ATOM 499 O MET A 31 11.362 -5.532 0.785 1.00 2.62 O ATOM 500 CB MET A 31 14.570 -4.530 1.272 1.00 2.37 C ATOM 501 CG MET A 31 14.848 -6.035 1.179 1.00 2.90 C ATOM 502 SD MET A 31 13.983 -7.050 2.401 1.00 3.46 S ATOM 503 CE MET A 31 14.472 -8.698 1.853 1.00 4.43 C ATOM 0 H MET A 31 13.558 -2.196 1.147 1.00 1.86 H new ATOM 0 HA MET A 31 13.339 -4.679 -0.453 1.00 2.22 H new ATOM 0 HB2 MET A 31 15.420 -3.976 0.874 1.00 2.37 H new ATOM 0 HB3 MET A 31 14.463 -4.242 2.318 1.00 2.37 H new ATOM 0 HG2 MET A 31 14.572 -6.379 0.182 1.00 2.90 H new ATOM 0 HG3 MET A 31 15.920 -6.198 1.287 1.00 2.90 H new ATOM 0 HE1 MET A 31 14.021 -9.447 2.504 1.00 4.43 H new ATOM 0 HE2 MET A 31 14.133 -8.856 0.829 1.00 4.43 H new ATOM 0 HE3 MET A 31 15.558 -8.788 1.894 1.00 4.43 H new ATOM 513 N VAL A 32 11.619 -3.837 2.249 1.00 1.89 N ATOM 514 CA VAL A 32 10.442 -4.140 3.048 1.00 1.96 C ATOM 515 C VAL A 32 9.335 -3.112 2.770 1.00 1.64 C ATOM 516 O VAL A 32 9.532 -1.928 3.042 1.00 1.28 O ATOM 517 CB VAL A 32 10.811 -4.184 4.541 1.00 2.11 C ATOM 518 CG1 VAL A 32 9.577 -4.544 5.380 1.00 2.33 C ATOM 519 CG2 VAL A 32 11.903 -5.234 4.785 1.00 2.49 C ATOM 0 H VAL A 32 12.122 -3.007 2.563 1.00 1.89 H new ATOM 0 HA VAL A 32 10.062 -5.123 2.770 1.00 1.96 H new ATOM 0 HB VAL A 32 11.178 -3.200 4.834 1.00 2.11 H new ATOM 0 HG11 VAL A 32 9.850 -4.572 6.435 1.00 2.33 H new ATOM 0 HG12 VAL A 32 8.801 -3.794 5.226 1.00 2.33 H new ATOM 0 HG13 VAL A 32 9.203 -5.521 5.076 1.00 2.33 H new ATOM 0 HG21 VAL A 32 12.156 -5.256 5.845 1.00 2.49 H new ATOM 0 HG22 VAL A 32 11.540 -6.215 4.478 1.00 2.49 H new ATOM 0 HG23 VAL A 32 12.790 -4.978 4.206 1.00 2.49 H new ATOM 529 N PRO A 33 8.164 -3.539 2.267 1.00 1.83 N ATOM 530 CA PRO A 33 6.952 -2.738 2.296 1.00 1.64 C ATOM 531 C PRO A 33 6.467 -2.659 3.743 1.00 1.54 C ATOM 532 O PRO A 33 5.821 -3.582 4.240 1.00 1.92 O ATOM 533 CB PRO A 33 5.961 -3.437 1.363 1.00 2.04 C ATOM 534 CG PRO A 33 6.477 -4.870 1.205 1.00 2.44 C ATOM 535 CD PRO A 33 7.911 -4.866 1.733 1.00 2.31 C ATOM 0 HA PRO A 33 7.092 -1.712 1.956 1.00 1.64 H new ATOM 0 HB2 PRO A 33 4.955 -3.428 1.783 1.00 2.04 H new ATOM 0 HB3 PRO A 33 5.909 -2.932 0.399 1.00 2.04 H new ATOM 0 HG2 PRO A 33 5.858 -5.571 1.765 1.00 2.44 H new ATOM 0 HG3 PRO A 33 6.447 -5.182 0.161 1.00 2.44 H new ATOM 0 HD2 PRO A 33 8.039 -5.624 2.506 1.00 2.31 H new ATOM 0 HD3 PRO A 33 8.616 -5.102 0.936 1.00 2.31 H new ATOM 543 N VAL A 34 6.831 -1.575 4.431 1.00 1.22 N ATOM 544 CA VAL A 34 6.763 -1.494 5.884 1.00 1.42 C ATOM 545 C VAL A 34 5.374 -1.071 6.359 1.00 1.27 C ATOM 546 O VAL A 34 5.011 -1.322 7.508 1.00 1.35 O ATOM 547 CB VAL A 34 7.872 -0.556 6.397 1.00 1.64 C ATOM 548 CG1 VAL A 34 7.476 0.924 6.303 1.00 1.66 C ATOM 549 CG2 VAL A 34 8.265 -0.903 7.838 1.00 2.18 C ATOM 0 H VAL A 34 7.183 -0.726 3.989 1.00 1.22 H new ATOM 0 HA VAL A 34 6.933 -2.485 6.306 1.00 1.42 H new ATOM 0 HB VAL A 34 8.733 -0.710 5.746 1.00 1.64 H new ATOM 0 HG11 VAL A 34 8.291 1.543 6.677 1.00 1.66 H new ATOM 0 HG12 VAL A 34 7.272 1.181 5.263 1.00 1.66 H new ATOM 0 HG13 VAL A 34 6.583 1.100 6.902 1.00 1.66 H new ATOM 0 HG21 VAL A 34 9.050 -0.225 8.174 1.00 2.18 H new ATOM 0 HG22 VAL A 34 7.395 -0.802 8.487 1.00 2.18 H new ATOM 0 HG23 VAL A 34 8.630 -1.929 7.878 1.00 2.18 H new ATOM 559 N LYS A 35 4.609 -0.400 5.494 1.00 1.18 N ATOM 560 CA LYS A 35 3.271 0.076 5.793 1.00 1.14 C ATOM 561 C LYS A 35 2.362 -0.259 4.618 1.00 1.17 C ATOM 562 O LYS A 35 2.819 -0.321 3.476 1.00 2.32 O ATOM 563 CB LYS A 35 3.300 1.584 6.086 1.00 1.21 C ATOM 564 CG LYS A 35 2.616 1.927 7.414 1.00 1.33 C ATOM 565 CD LYS A 35 3.526 1.551 8.592 1.00 1.66 C ATOM 566 CE LYS A 35 2.895 1.981 9.921 1.00 1.92 C ATOM 567 NZ LYS A 35 3.759 1.641 11.071 1.00 3.13 N ATOM 0 H LYS A 35 4.916 -0.172 4.548 1.00 1.18 H new ATOM 0 HA LYS A 35 2.881 -0.415 6.685 1.00 1.14 H new ATOM 0 HB2 LYS A 35 4.334 1.928 6.112 1.00 1.21 H new ATOM 0 HB3 LYS A 35 2.806 2.120 5.275 1.00 1.21 H new ATOM 0 HG2 LYS A 35 2.386 2.992 7.448 1.00 1.33 H new ATOM 0 HG3 LYS A 35 1.669 1.393 7.492 1.00 1.33 H new ATOM 0 HD2 LYS A 35 3.698 0.475 8.596 1.00 1.66 H new ATOM 0 HD3 LYS A 35 4.499 2.029 8.474 1.00 1.66 H new ATOM 0 HE2 LYS A 35 2.714 3.056 9.907 1.00 1.92 H new ATOM 0 HE3 LYS A 35 1.926 1.496 10.038 1.00 1.92 H new ATOM 0 HZ1 LYS A 35 3.300 1.947 11.953 1.00 3.13 H new ATOM 0 HZ2 LYS A 35 3.911 0.613 11.099 1.00 3.13 H new ATOM 0 HZ3 LYS A 35 4.675 2.124 10.972 1.00 3.13 H new ATOM 581 N ARG A 36 1.083 -0.496 4.917 1.00 0.95 N ATOM 582 CA ARG A 36 0.144 -1.108 3.999 1.00 0.96 C ATOM 583 C ARG A 36 -1.279 -0.740 4.382 1.00 1.04 C ATOM 584 O ARG A 36 -1.640 -0.790 5.562 1.00 1.44 O ATOM 585 CB ARG A 36 0.280 -2.635 4.081 1.00 1.19 C ATOM 586 CG ARG A 36 1.146 -3.167 2.940 1.00 1.22 C ATOM 587 CD ARG A 36 0.936 -4.674 2.839 1.00 1.92 C ATOM 588 NE ARG A 36 1.586 -5.235 1.650 1.00 1.73 N ATOM 589 CZ ARG A 36 2.640 -6.059 1.647 1.00 2.50 C ATOM 590 NH1 ARG A 36 3.449 -6.127 2.709 1.00 3.75 N ATOM 591 NH2 ARG A 36 2.865 -6.795 0.560 1.00 2.90 N ATOM 0 H ARG A 36 0.673 -0.261 5.821 1.00 0.95 H new ATOM 0 HA ARG A 36 0.359 -0.754 2.991 1.00 0.96 H new ATOM 0 HB2 ARG A 36 0.721 -2.914 5.038 1.00 1.19 H new ATOM 0 HB3 ARG A 36 -0.707 -3.095 4.039 1.00 1.19 H new ATOM 0 HG2 ARG A 36 0.876 -2.683 2.002 1.00 1.22 H new ATOM 0 HG3 ARG A 36 2.196 -2.942 3.124 1.00 1.22 H new ATOM 0 HD2 ARG A 36 1.332 -5.157 3.732 1.00 1.92 H new ATOM 0 HD3 ARG A 36 -0.132 -4.891 2.806 1.00 1.92 H new ATOM 0 HE ARG A 36 1.199 -4.973 0.743 1.00 1.73 H new ATOM 0 HH11 ARG A 36 3.265 -5.548 3.529 1.00 3.75 H new ATOM 0 HH12 ARG A 36 4.251 -6.757 2.700 1.00 3.75 H new ATOM 0 HH21 ARG A 36 2.241 -6.722 -0.243 1.00 2.90 H new ATOM 0 HH22 ARG A 36 3.662 -7.431 0.531 1.00 2.90 H new ATOM 605 N GLY A 37 -2.110 -0.470 3.379 1.00 0.81 N ATOM 606 CA GLY A 37 -3.535 -0.309 3.559 1.00 0.88 C ATOM 607 C GLY A 37 -4.138 0.318 2.316 1.00 0.66 C ATOM 608 O GLY A 37 -3.518 0.298 1.248 1.00 0.60 O ATOM 0 H GLY A 37 -1.803 -0.357 2.413 1.00 0.81 H new ATOM 0 HA2 GLY A 37 -3.999 -1.276 3.752 1.00 0.88 H new ATOM 0 HA3 GLY A 37 -3.733 0.319 4.428 1.00 0.88 H new ATOM 612 N CYS A 38 -5.345 0.867 2.482 1.00 0.66 N ATOM 613 CA CYS A 38 -6.102 1.462 1.398 1.00 0.51 C ATOM 614 C CYS A 38 -6.168 2.957 1.618 1.00 0.56 C ATOM 615 O CYS A 38 -6.201 3.417 2.768 1.00 0.77 O ATOM 616 CB CYS A 38 -7.518 0.890 1.302 1.00 0.45 C ATOM 617 SG CYS A 38 -7.676 -0.893 1.470 1.00 0.75 S ATOM 0 H CYS A 38 -5.820 0.907 3.384 1.00 0.66 H new ATOM 0 HA CYS A 38 -5.597 1.231 0.460 1.00 0.51 H new ATOM 0 HB2 CYS A 38 -8.129 1.361 2.072 1.00 0.45 H new ATOM 0 HB3 CYS A 38 -7.939 1.181 0.339 1.00 0.45 H new ATOM 622 N ILE A 39 -6.184 3.722 0.530 1.00 0.43 N ATOM 623 CA ILE A 39 -6.091 5.163 0.611 1.00 0.47 C ATOM 624 C ILE A 39 -7.012 5.751 -0.457 1.00 0.52 C ATOM 625 O ILE A 39 -7.468 5.024 -1.342 1.00 0.54 O ATOM 626 CB ILE A 39 -4.605 5.563 0.590 1.00 0.36 C ATOM 627 CG1 ILE A 39 -4.424 7.058 0.896 1.00 0.47 C ATOM 628 CG2 ILE A 39 -3.876 5.099 -0.678 1.00 0.27 C ATOM 629 CD1 ILE A 39 -2.980 7.429 1.242 1.00 0.47 C ATOM 0 H ILE A 39 -6.261 3.358 -0.420 1.00 0.43 H new ATOM 0 HA ILE A 39 -6.454 5.591 1.546 1.00 0.47 H new ATOM 0 HB ILE A 39 -4.114 5.022 1.399 1.00 0.36 H new ATOM 0 HG12 ILE A 39 -4.746 7.641 0.033 1.00 0.47 H new ATOM 0 HG13 ILE A 39 -5.073 7.334 1.727 1.00 0.47 H new ATOM 0 HG21 ILE A 39 -2.833 5.411 -0.633 1.00 0.27 H new ATOM 0 HG22 ILE A 39 -3.927 4.013 -0.750 1.00 0.27 H new ATOM 0 HG23 ILE A 39 -4.350 5.543 -1.553 1.00 0.27 H new ATOM 0 HD11 ILE A 39 -2.918 8.498 1.448 1.00 0.47 H new ATOM 0 HD12 ILE A 39 -2.662 6.871 2.123 1.00 0.47 H new ATOM 0 HD13 ILE A 39 -2.330 7.183 0.402 1.00 0.47 H new ATOM 641 N ASP A 40 -7.375 7.021 -0.292 1.00 0.54 N ATOM 642 CA ASP A 40 -8.282 7.749 -1.158 1.00 0.58 C ATOM 643 C ASP A 40 -7.574 8.076 -2.467 1.00 0.56 C ATOM 644 O ASP A 40 -8.079 7.734 -3.534 1.00 0.62 O ATOM 645 CB ASP A 40 -8.798 9.008 -0.440 1.00 0.65 C ATOM 646 CG ASP A 40 -7.699 9.953 0.036 1.00 2.14 C ATOM 647 OD1 ASP A 40 -6.576 9.443 0.263 1.00 3.48 O ATOM 648 OD2 ASP A 40 -7.996 11.157 0.156 1.00 2.90 O ATOM 0 H ASP A 40 -7.028 7.588 0.481 1.00 0.54 H new ATOM 0 HA ASP A 40 -9.152 7.137 -1.394 1.00 0.58 H new ATOM 0 HB2 ASP A 40 -9.461 9.551 -1.114 1.00 0.65 H new ATOM 0 HB3 ASP A 40 -9.396 8.703 0.419 1.00 0.65 H new ATOM 653 N VAL A 41 -6.406 8.712 -2.388 1.00 0.52 N ATOM 654 CA VAL A 41 -5.586 9.026 -3.548 1.00 0.53 C ATOM 655 C VAL A 41 -4.183 8.479 -3.319 1.00 0.44 C ATOM 656 O VAL A 41 -3.788 8.192 -2.194 1.00 0.39 O ATOM 657 CB VAL A 41 -5.605 10.540 -3.839 1.00 0.72 C ATOM 658 CG1 VAL A 41 -5.390 11.360 -2.562 1.00 0.79 C ATOM 659 CG2 VAL A 41 -4.589 10.942 -4.927 1.00 0.81 C ATOM 0 H VAL A 41 -6.002 9.025 -1.506 1.00 0.52 H new ATOM 0 HA VAL A 41 -5.991 8.548 -4.440 1.00 0.53 H new ATOM 0 HB VAL A 41 -6.598 10.768 -4.226 1.00 0.72 H new ATOM 0 HG11 VAL A 41 -5.409 12.423 -2.804 1.00 0.79 H new ATOM 0 HG12 VAL A 41 -6.183 11.136 -1.848 1.00 0.79 H new ATOM 0 HG13 VAL A 41 -4.425 11.105 -2.124 1.00 0.79 H new ATOM 0 HG21 VAL A 41 -4.642 12.018 -5.095 1.00 0.81 H new ATOM 0 HG22 VAL A 41 -3.583 10.674 -4.602 1.00 0.81 H new ATOM 0 HG23 VAL A 41 -4.822 10.418 -5.854 1.00 0.81 H new ATOM 669 N CYS A 42 -3.426 8.347 -4.404 1.00 0.49 N ATOM 670 CA CYS A 42 -2.012 8.023 -4.390 1.00 0.48 C ATOM 671 C CYS A 42 -1.237 8.831 -3.339 1.00 0.45 C ATOM 672 O CYS A 42 -1.150 10.053 -3.470 1.00 0.50 O ATOM 673 CB CYS A 42 -1.445 8.344 -5.776 1.00 0.59 C ATOM 674 SG CYS A 42 0.133 7.561 -6.217 1.00 0.81 S ATOM 0 H CYS A 42 -3.797 8.468 -5.346 1.00 0.49 H new ATOM 0 HA CYS A 42 -1.902 6.968 -4.137 1.00 0.48 H new ATOM 0 HB2 CYS A 42 -2.187 8.057 -6.521 1.00 0.59 H new ATOM 0 HB3 CYS A 42 -1.321 9.424 -5.850 1.00 0.59 H new ATOM 679 N PRO A 43 -0.637 8.193 -2.323 1.00 0.42 N ATOM 680 CA PRO A 43 0.391 8.835 -1.530 1.00 0.51 C ATOM 681 C PRO A 43 1.620 9.034 -2.424 1.00 0.62 C ATOM 682 O PRO A 43 1.980 8.136 -3.184 1.00 0.88 O ATOM 683 CB PRO A 43 0.659 7.905 -0.347 1.00 0.54 C ATOM 684 CG PRO A 43 0.067 6.546 -0.735 1.00 0.46 C ATOM 685 CD PRO A 43 -0.858 6.818 -1.919 1.00 0.39 C ATOM 0 HA PRO A 43 0.106 9.816 -1.150 1.00 0.51 H new ATOM 0 HB2 PRO A 43 1.728 7.823 -0.150 1.00 0.54 H new ATOM 0 HB3 PRO A 43 0.195 8.287 0.562 1.00 0.54 H new ATOM 0 HG2 PRO A 43 0.852 5.840 -1.006 1.00 0.46 H new ATOM 0 HG3 PRO A 43 -0.482 6.107 0.098 1.00 0.46 H new ATOM 0 HD2 PRO A 43 -0.643 6.135 -2.741 1.00 0.39 H new ATOM 0 HD3 PRO A 43 -1.900 6.661 -1.639 1.00 0.39 H new ATOM 693 N LYS A 44 2.230 10.223 -2.378 1.00 0.77 N ATOM 694 CA LYS A 44 3.238 10.618 -3.355 1.00 0.86 C ATOM 695 C LYS A 44 4.631 10.261 -2.840 1.00 0.80 C ATOM 696 O LYS A 44 4.877 10.267 -1.635 1.00 0.79 O ATOM 697 CB LYS A 44 3.100 12.114 -3.693 1.00 1.11 C ATOM 698 CG LYS A 44 2.424 12.306 -5.059 1.00 1.57 C ATOM 699 CD LYS A 44 2.157 13.795 -5.323 1.00 2.46 C ATOM 700 CE LYS A 44 1.474 13.992 -6.686 1.00 3.14 C ATOM 701 NZ LYS A 44 1.218 15.419 -6.979 1.00 4.00 N ATOM 0 H LYS A 44 2.038 10.930 -1.668 1.00 0.77 H new ATOM 0 HA LYS A 44 3.083 10.068 -4.283 1.00 0.86 H new ATOM 0 HB2 LYS A 44 2.516 12.613 -2.920 1.00 1.11 H new ATOM 0 HB3 LYS A 44 4.085 12.582 -3.701 1.00 1.11 H new ATOM 0 HG2 LYS A 44 3.059 11.899 -5.846 1.00 1.57 H new ATOM 0 HG3 LYS A 44 1.486 11.752 -5.088 1.00 1.57 H new ATOM 0 HD2 LYS A 44 1.526 14.202 -4.533 1.00 2.46 H new ATOM 0 HD3 LYS A 44 3.096 14.348 -5.298 1.00 2.46 H new ATOM 0 HE2 LYS A 44 2.102 13.568 -7.470 1.00 3.14 H new ATOM 0 HE3 LYS A 44 0.532 13.444 -6.701 1.00 3.14 H new ATOM 0 HZ1 LYS A 44 0.757 15.506 -7.907 1.00 4.00 H new ATOM 0 HZ2 LYS A 44 0.598 15.818 -6.246 1.00 4.00 H new ATOM 0 HZ3 LYS A 44 2.119 15.938 -6.991 1.00 4.00 H new ATOM 715 N SER A 45 5.542 9.942 -3.761 1.00 0.85 N ATOM 716 CA SER A 45 6.910 9.597 -3.417 1.00 0.85 C ATOM 717 C SER A 45 7.621 10.800 -2.800 1.00 0.91 C ATOM 718 O SER A 45 7.361 11.938 -3.190 1.00 1.04 O ATOM 719 CB SER A 45 7.645 9.115 -4.670 1.00 1.07 C ATOM 720 OG SER A 45 6.984 7.977 -5.195 1.00 1.34 O ATOM 0 H SER A 45 5.347 9.917 -4.762 1.00 0.85 H new ATOM 0 HA SER A 45 6.906 8.794 -2.680 1.00 0.85 H new ATOM 0 HB2 SER A 45 7.674 9.909 -5.416 1.00 1.07 H new ATOM 0 HB3 SER A 45 8.679 8.869 -4.427 1.00 1.07 H new ATOM 0 HG SER A 45 7.453 7.668 -5.998 1.00 1.34 H new ATOM 726 N SER A 46 8.529 10.542 -1.857 1.00 0.97 N ATOM 727 CA SER A 46 9.367 11.549 -1.229 1.00 1.13 C ATOM 728 C SER A 46 10.828 11.117 -1.335 1.00 1.15 C ATOM 729 O SER A 46 11.152 10.159 -2.037 1.00 1.09 O ATOM 730 CB SER A 46 8.948 11.705 0.234 1.00 1.16 C ATOM 731 OG SER A 46 9.307 10.536 0.945 1.00 1.00 O ATOM 0 H SER A 46 8.702 9.601 -1.504 1.00 0.97 H new ATOM 0 HA SER A 46 9.250 12.510 -1.729 1.00 1.13 H new ATOM 0 HB2 SER A 46 9.433 12.576 0.673 1.00 1.16 H new ATOM 0 HB3 SER A 46 7.873 11.871 0.302 1.00 1.16 H new ATOM 0 HG SER A 46 9.181 9.752 0.371 1.00 1.00 H new ATOM 737 N LEU A 47 11.716 11.848 -0.657 1.00 1.36 N ATOM 738 CA LEU A 47 13.140 11.669 -0.870 1.00 1.46 C ATOM 739 C LEU A 47 13.507 10.398 -0.143 1.00 1.13 C ATOM 740 O LEU A 47 14.248 9.566 -0.646 1.00 1.12 O ATOM 741 CB LEU A 47 13.877 12.922 -0.375 1.00 1.84 C ATOM 742 CG LEU A 47 15.361 12.755 -0.010 1.00 1.92 C ATOM 743 CD1 LEU A 47 15.659 11.963 1.254 1.00 1.68 C ATOM 744 CD2 LEU A 47 16.142 12.220 -1.232 1.00 2.01 C ATOM 0 H LEU A 47 11.472 12.558 0.033 1.00 1.36 H new ATOM 0 HA LEU A 47 13.424 11.562 -1.917 1.00 1.46 H new ATOM 0 HB2 LEU A 47 13.801 13.688 -1.147 1.00 1.84 H new ATOM 0 HB3 LEU A 47 13.352 13.301 0.502 1.00 1.84 H new ATOM 0 HG LEU A 47 15.709 13.755 0.250 1.00 1.92 H new ATOM 0 HD11 LEU A 47 16.737 11.913 1.407 1.00 1.68 H new ATOM 0 HD12 LEU A 47 15.194 12.454 2.109 1.00 1.68 H new ATOM 0 HD13 LEU A 47 15.260 10.954 1.153 1.00 1.68 H new ATOM 0 HD21 LEU A 47 17.193 12.103 -0.969 1.00 2.01 H new ATOM 0 HD22 LEU A 47 15.733 11.255 -1.531 1.00 2.01 H new ATOM 0 HD23 LEU A 47 16.051 12.924 -2.059 1.00 2.01 H new ATOM 756 N LEU A 48 12.994 10.287 1.077 1.00 1.03 N ATOM 757 CA LEU A 48 13.364 9.246 2.002 1.00 0.89 C ATOM 758 C LEU A 48 12.442 8.034 1.845 1.00 0.74 C ATOM 759 O LEU A 48 12.894 6.897 1.986 1.00 0.79 O ATOM 760 CB LEU A 48 13.401 9.827 3.422 1.00 1.16 C ATOM 761 CG LEU A 48 12.097 10.515 3.875 1.00 1.75 C ATOM 762 CD1 LEU A 48 11.788 10.088 5.311 1.00 2.19 C ATOM 763 CD2 LEU A 48 12.197 12.048 3.815 1.00 2.40 C ATOM 0 H LEU A 48 12.298 10.934 1.448 1.00 1.03 H new ATOM 0 HA LEU A 48 14.366 8.875 1.785 1.00 0.89 H new ATOM 0 HB2 LEU A 48 13.633 9.024 4.122 1.00 1.16 H new ATOM 0 HB3 LEU A 48 14.216 10.549 3.483 1.00 1.16 H new ATOM 0 HG LEU A 48 11.302 10.210 3.195 1.00 1.75 H new ATOM 0 HD11 LEU A 48 10.868 10.568 5.643 1.00 2.19 H new ATOM 0 HD12 LEU A 48 11.667 9.005 5.351 1.00 2.19 H new ATOM 0 HD13 LEU A 48 12.609 10.386 5.964 1.00 2.19 H new ATOM 0 HD21 LEU A 48 11.255 12.487 4.143 1.00 2.40 H new ATOM 0 HD22 LEU A 48 13.002 12.386 4.468 1.00 2.40 H new ATOM 0 HD23 LEU A 48 12.405 12.359 2.791 1.00 2.40 H new ATOM 775 N ILE A 49 11.162 8.266 1.536 1.00 0.68 N ATOM 776 CA ILE A 49 10.134 7.235 1.482 1.00 0.56 C ATOM 777 C ILE A 49 9.563 7.165 0.076 1.00 0.60 C ATOM 778 O ILE A 49 9.336 8.208 -0.542 1.00 0.84 O ATOM 779 CB ILE A 49 9.044 7.562 2.511 1.00 0.73 C ATOM 780 CG1 ILE A 49 9.558 7.181 3.906 1.00 1.07 C ATOM 781 CG2 ILE A 49 7.727 6.843 2.191 1.00 0.73 C ATOM 782 CD1 ILE A 49 8.800 7.920 5.009 1.00 1.83 C ATOM 0 H ILE A 49 10.810 9.197 1.313 1.00 0.68 H new ATOM 0 HA ILE A 49 10.558 6.261 1.725 1.00 0.56 H new ATOM 0 HB ILE A 49 8.829 8.630 2.477 1.00 0.73 H new ATOM 0 HG12 ILE A 49 9.454 6.106 4.051 1.00 1.07 H new ATOM 0 HG13 ILE A 49 10.621 7.411 3.978 1.00 1.07 H new ATOM 0 HG21 ILE A 49 6.980 7.100 2.942 1.00 0.73 H new ATOM 0 HG22 ILE A 49 7.373 7.152 1.207 1.00 0.73 H new ATOM 0 HG23 ILE A 49 7.890 5.765 2.196 1.00 0.73 H new ATOM 0 HD11 ILE A 49 9.193 7.624 5.982 1.00 1.83 H new ATOM 0 HD12 ILE A 49 8.925 8.995 4.879 1.00 1.83 H new ATOM 0 HD13 ILE A 49 7.741 7.669 4.954 1.00 1.83 H new ATOM 794 N LYS A 50 9.279 5.947 -0.397 1.00 0.56 N ATOM 795 CA LYS A 50 8.692 5.734 -1.698 1.00 0.74 C ATOM 796 C LYS A 50 7.389 4.978 -1.488 1.00 0.58 C ATOM 797 O LYS A 50 7.238 4.229 -0.529 1.00 0.77 O ATOM 798 CB LYS A 50 9.701 4.994 -2.591 1.00 0.97 C ATOM 799 CG LYS A 50 9.002 4.253 -3.736 1.00 1.14 C ATOM 800 CD LYS A 50 9.993 3.773 -4.801 1.00 1.50 C ATOM 801 CE LYS A 50 9.290 3.562 -6.154 1.00 2.20 C ATOM 802 NZ LYS A 50 8.015 2.821 -6.030 1.00 3.00 N ATOM 0 H LYS A 50 9.455 5.087 0.123 1.00 0.56 H new ATOM 0 HA LYS A 50 8.460 6.666 -2.213 1.00 0.74 H new ATOM 0 HB2 LYS A 50 10.416 5.707 -3.001 1.00 0.97 H new ATOM 0 HB3 LYS A 50 10.268 4.284 -1.989 1.00 0.97 H new ATOM 0 HG2 LYS A 50 8.458 3.397 -3.335 1.00 1.14 H new ATOM 0 HG3 LYS A 50 8.265 4.911 -4.197 1.00 1.14 H new ATOM 0 HD2 LYS A 50 10.794 4.504 -4.913 1.00 1.50 H new ATOM 0 HD3 LYS A 50 10.456 2.840 -4.478 1.00 1.50 H new ATOM 0 HE2 LYS A 50 9.098 4.532 -6.613 1.00 2.20 H new ATOM 0 HE3 LYS A 50 9.957 3.019 -6.824 1.00 2.20 H new ATOM 0 HZ1 LYS A 50 7.706 2.502 -6.970 1.00 3.00 H new ATOM 0 HZ2 LYS A 50 8.152 1.996 -5.412 1.00 3.00 H new ATOM 0 HZ3 LYS A 50 7.290 3.444 -5.621 1.00 3.00 H new ATOM 816 N TYR A 51 6.450 5.167 -2.406 1.00 0.61 N ATOM 817 CA TYR A 51 5.227 4.396 -2.461 1.00 0.61 C ATOM 818 C TYR A 51 5.173 3.657 -3.793 1.00 0.73 C ATOM 819 O TYR A 51 5.934 3.957 -4.722 1.00 0.91 O ATOM 820 CB TYR A 51 4.043 5.350 -2.284 1.00 0.85 C ATOM 821 CG TYR A 51 3.965 5.951 -0.895 1.00 0.70 C ATOM 822 CD1 TYR A 51 4.651 7.141 -0.591 1.00 1.75 C ATOM 823 CD2 TYR A 51 3.233 5.292 0.108 1.00 2.03 C ATOM 824 CE1 TYR A 51 4.579 7.686 0.703 1.00 1.93 C ATOM 825 CE2 TYR A 51 3.130 5.857 1.390 1.00 1.92 C ATOM 826 CZ TYR A 51 3.821 7.041 1.694 1.00 0.83 C ATOM 827 OH TYR A 51 3.769 7.543 2.960 1.00 1.03 O ATOM 0 H TYR A 51 6.523 5.871 -3.141 1.00 0.61 H new ATOM 0 HA TYR A 51 5.187 3.653 -1.664 1.00 0.61 H new ATOM 0 HB2 TYR A 51 4.119 6.153 -3.017 1.00 0.85 H new ATOM 0 HB3 TYR A 51 3.118 4.814 -2.494 1.00 0.85 H new ATOM 0 HD1 TYR A 51 5.234 7.637 -1.353 1.00 1.75 H new ATOM 0 HD2 TYR A 51 2.749 4.351 -0.107 1.00 2.03 H new ATOM 0 HE1 TYR A 51 5.106 8.600 0.935 1.00 1.93 H new ATOM 0 HE2 TYR A 51 2.519 5.380 2.142 1.00 1.92 H new ATOM 0 HH TYR A 51 3.198 6.972 3.515 1.00 1.03 H new ATOM 837 N MET A 52 4.264 2.689 -3.887 1.00 0.74 N ATOM 838 CA MET A 52 3.631 2.342 -5.146 1.00 0.77 C ATOM 839 C MET A 52 2.128 2.296 -4.889 1.00 0.71 C ATOM 840 O MET A 52 1.701 1.620 -3.952 1.00 1.11 O ATOM 841 CB MET A 52 4.150 0.997 -5.666 1.00 0.93 C ATOM 842 CG MET A 52 3.799 0.829 -7.146 1.00 2.02 C ATOM 843 SD MET A 52 4.674 1.978 -8.237 1.00 2.87 S ATOM 844 CE MET A 52 3.884 1.593 -9.811 1.00 4.08 C ATOM 0 H MET A 52 3.951 2.129 -3.094 1.00 0.74 H new ATOM 0 HA MET A 52 3.863 3.079 -5.914 1.00 0.77 H new ATOM 0 HB2 MET A 52 5.230 0.940 -5.533 1.00 0.93 H new ATOM 0 HB3 MET A 52 3.714 0.183 -5.087 1.00 0.93 H new ATOM 0 HG2 MET A 52 4.027 -0.192 -7.451 1.00 2.02 H new ATOM 0 HG3 MET A 52 2.725 0.967 -7.274 1.00 2.02 H new ATOM 0 HE1 MET A 52 4.311 2.218 -10.595 1.00 4.08 H new ATOM 0 HE2 MET A 52 4.049 0.543 -10.054 1.00 4.08 H new ATOM 0 HE3 MET A 52 2.813 1.785 -9.737 1.00 4.08 H new ATOM 854 N CYS A 53 1.358 3.035 -5.692 1.00 0.49 N ATOM 855 CA CYS A 53 -0.099 3.071 -5.663 1.00 0.44 C ATOM 856 C CYS A 53 -0.607 2.200 -6.810 1.00 0.46 C ATOM 857 O CYS A 53 0.107 1.984 -7.788 1.00 0.50 O ATOM 858 CB CYS A 53 -0.618 4.504 -5.881 1.00 0.48 C ATOM 859 SG CYS A 53 0.372 5.807 -5.106 1.00 0.61 S ATOM 0 H CYS A 53 1.752 3.647 -6.407 1.00 0.49 H new ATOM 0 HA CYS A 53 -0.449 2.715 -4.694 1.00 0.44 H new ATOM 0 HB2 CYS A 53 -0.668 4.696 -6.953 1.00 0.48 H new ATOM 0 HB3 CYS A 53 -1.637 4.567 -5.498 1.00 0.48 H new ATOM 864 N CYS A 54 -1.844 1.726 -6.707 1.00 0.48 N ATOM 865 CA CYS A 54 -2.444 0.746 -7.600 1.00 0.49 C ATOM 866 C CYS A 54 -3.965 0.775 -7.329 1.00 0.49 C ATOM 867 O CYS A 54 -4.359 1.106 -6.206 1.00 0.43 O ATOM 868 CB CYS A 54 -1.754 -0.669 -7.458 1.00 0.55 C ATOM 869 SG CYS A 54 -1.621 -1.555 -5.859 1.00 0.53 S ATOM 0 H CYS A 54 -2.480 2.027 -5.969 1.00 0.48 H new ATOM 0 HA CYS A 54 -2.282 0.989 -8.650 1.00 0.49 H new ATOM 0 HB2 CYS A 54 -2.277 -1.339 -8.141 1.00 0.55 H new ATOM 0 HB3 CYS A 54 -0.738 -0.558 -7.836 1.00 0.55 H new ATOM 874 N ASN A 55 -4.698 -0.031 -8.103 1.00 0.51 N ATOM 875 CA ASN A 55 -6.071 -0.470 -7.807 1.00 0.47 C ATOM 876 C ASN A 55 -6.480 -1.855 -8.391 1.00 0.53 C ATOM 877 O ASN A 55 -7.109 -2.021 -9.426 1.00 0.62 O ATOM 878 CB ASN A 55 -6.976 0.583 -8.378 1.00 0.51 C ATOM 879 CG ASN A 55 -6.756 0.677 -9.889 1.00 0.69 C ATOM 880 OD1 ASN A 55 -5.701 0.359 -10.438 1.00 1.78 O ATOM 881 ND2 ASN A 55 -7.778 1.100 -10.599 1.00 1.54 N ATOM 0 H ASN A 55 -4.344 -0.410 -8.981 1.00 0.51 H new ATOM 0 HA ASN A 55 -6.147 -0.595 -6.727 1.00 0.47 H new ATOM 0 HB2 ASN A 55 -8.017 0.338 -8.165 1.00 0.51 H new ATOM 0 HB3 ASN A 55 -6.773 1.546 -7.909 1.00 0.51 H new ATOM 0 HD21 ASN A 55 -7.701 1.167 -11.614 1.00 1.54 H new ATOM 0 HD22 ASN A 55 -8.648 1.361 -10.135 1.00 1.54 H new ATOM 888 N THR A 56 -6.157 -2.894 -7.546 1.00 0.53 N ATOM 889 CA THR A 56 -6.354 -4.353 -7.745 1.00 0.60 C ATOM 890 C THR A 56 -6.478 -5.215 -6.450 1.00 0.57 C ATOM 891 O THR A 56 -5.948 -4.858 -5.399 1.00 0.58 O ATOM 892 CB THR A 56 -5.210 -4.906 -8.612 1.00 0.81 C ATOM 893 OG1 THR A 56 -3.959 -4.446 -8.152 1.00 1.04 O ATOM 894 CG2 THR A 56 -5.368 -4.464 -10.063 1.00 0.96 C ATOM 0 H THR A 56 -5.720 -2.705 -6.644 1.00 0.53 H new ATOM 0 HA THR A 56 -7.325 -4.439 -8.233 1.00 0.60 H new ATOM 0 HB THR A 56 -5.254 -5.993 -8.543 1.00 0.81 H new ATOM 0 HG1 THR A 56 -3.248 -4.812 -8.718 1.00 1.04 H new ATOM 0 HG21 THR A 56 -4.548 -4.867 -10.657 1.00 0.96 H new ATOM 0 HG22 THR A 56 -6.316 -4.833 -10.455 1.00 0.96 H new ATOM 0 HG23 THR A 56 -5.354 -3.375 -10.115 1.00 0.96 H new ATOM 902 N ASN A 57 -7.185 -6.363 -6.529 1.00 0.63 N ATOM 903 CA ASN A 57 -7.450 -7.283 -5.411 1.00 0.69 C ATOM 904 C ASN A 57 -6.169 -7.962 -4.930 1.00 0.76 C ATOM 905 O ASN A 57 -5.560 -8.703 -5.695 1.00 0.82 O ATOM 906 CB ASN A 57 -8.450 -8.378 -5.822 1.00 0.82 C ATOM 907 CG ASN A 57 -8.716 -9.353 -4.670 1.00 1.86 C ATOM 908 OD1 ASN A 57 -9.519 -9.071 -3.786 1.00 2.80 O ATOM 909 ND2 ASN A 57 -8.045 -10.503 -4.658 1.00 3.04 N ATOM 0 H ASN A 57 -7.599 -6.682 -7.405 1.00 0.63 H new ATOM 0 HA ASN A 57 -7.868 -6.681 -4.604 1.00 0.69 H new ATOM 0 HB2 ASN A 57 -9.387 -7.918 -6.135 1.00 0.82 H new ATOM 0 HB3 ASN A 57 -8.061 -8.925 -6.681 1.00 0.82 H new ATOM 0 HD21 ASN A 57 -8.193 -11.172 -3.903 1.00 3.04 H new ATOM 0 HD22 ASN A 57 -7.383 -10.715 -5.404 1.00 3.04 H new ATOM 916 N LYS A 58 -5.803 -7.758 -3.661 1.00 0.83 N ATOM 917 CA LYS A 58 -4.571 -8.273 -3.077 1.00 0.91 C ATOM 918 C LYS A 58 -3.375 -7.851 -3.941 1.00 0.93 C ATOM 919 O LYS A 58 -2.576 -8.681 -4.368 1.00 0.89 O ATOM 920 CB LYS A 58 -4.654 -9.793 -2.860 1.00 0.93 C ATOM 921 CG LYS A 58 -5.762 -10.159 -1.864 1.00 1.01 C ATOM 922 CD LYS A 58 -5.735 -11.670 -1.598 1.00 1.20 C ATOM 923 CE LYS A 58 -6.862 -12.068 -0.636 1.00 2.19 C ATOM 924 NZ LYS A 58 -6.791 -13.496 -0.259 1.00 3.02 N ATOM 0 H LYS A 58 -6.368 -7.220 -3.003 1.00 0.83 H new ATOM 0 HA LYS A 58 -4.427 -7.840 -2.087 1.00 0.91 H new ATOM 0 HB2 LYS A 58 -4.842 -10.288 -3.813 1.00 0.93 H new ATOM 0 HB3 LYS A 58 -3.696 -10.162 -2.492 1.00 0.93 H new ATOM 0 HG2 LYS A 58 -5.622 -9.613 -0.931 1.00 1.01 H new ATOM 0 HG3 LYS A 58 -6.734 -9.867 -2.262 1.00 1.01 H new ATOM 0 HD2 LYS A 58 -5.843 -12.212 -2.537 1.00 1.20 H new ATOM 0 HD3 LYS A 58 -4.771 -11.953 -1.175 1.00 1.20 H new ATOM 0 HE2 LYS A 58 -6.806 -11.453 0.262 1.00 2.19 H new ATOM 0 HE3 LYS A 58 -7.826 -11.864 -1.103 1.00 2.19 H new ATOM 0 HZ1 LYS A 58 -7.570 -13.722 0.391 1.00 3.02 H new ATOM 0 HZ2 LYS A 58 -6.870 -14.085 -1.113 1.00 3.02 H new ATOM 0 HZ3 LYS A 58 -5.882 -13.687 0.210 1.00 3.02 H new ATOM 938 N CYS A 59 -3.275 -6.544 -4.197 1.00 1.07 N ATOM 939 CA CYS A 59 -2.241 -5.971 -5.052 1.00 0.98 C ATOM 940 C CYS A 59 -0.857 -6.034 -4.408 1.00 0.92 C ATOM 941 O CYS A 59 0.138 -6.337 -5.062 1.00 1.26 O ATOM 942 CB CYS A 59 -2.542 -4.485 -5.303 1.00 1.37 C ATOM 943 SG CYS A 59 -1.261 -3.594 -6.244 1.00 1.50 S ATOM 0 H CYS A 59 -3.917 -5.851 -3.812 1.00 1.07 H new ATOM 0 HA CYS A 59 -2.242 -6.553 -5.974 1.00 0.98 H new ATOM 0 HB2 CYS A 59 -3.488 -4.406 -5.839 1.00 1.37 H new ATOM 0 HB3 CYS A 59 -2.678 -3.989 -4.342 1.00 1.37 H new ATOM 948 N ASN A 60 -0.783 -5.556 -3.167 1.00 0.95 N ATOM 949 CA ASN A 60 0.212 -4.567 -2.787 1.00 0.94 C ATOM 950 C ASN A 60 1.275 -5.173 -1.888 1.00 1.78 C ATOM 951 O ASN A 60 2.450 -4.902 -2.124 1.00 2.99 O ATOM 952 CB ASN A 60 -0.460 -3.358 -2.118 1.00 0.96 C ATOM 953 CG ASN A 60 -1.287 -3.740 -0.892 1.00 1.32 C ATOM 954 OD1 ASN A 60 -2.154 -4.605 -0.970 1.00 3.01 O ATOM 955 ND2 ASN A 60 -1.097 -3.067 0.237 1.00 0.96 N ATOM 0 H ASN A 60 -1.404 -5.841 -2.409 1.00 0.95 H new ATOM 0 HA ASN A 60 0.711 -4.221 -3.692 1.00 0.94 H new ATOM 0 HB2 ASN A 60 0.306 -2.640 -1.824 1.00 0.96 H new ATOM 0 HB3 ASN A 60 -1.103 -2.859 -2.843 1.00 0.96 H new ATOM 0 HD21 ASN A 60 -1.675 -3.267 1.053 1.00 0.96 H new ATOM 0 HD22 ASN A 60 -0.373 -2.351 0.288 1.00 0.96 H new