USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 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 23 LYS NZ :NH3+ -163:sc= 1.28 (180deg=0) USER MOD Set 1.2: A 60 ASN : amide:sc= -0.415 K(o=0.87,f=-14!) USER MOD Set 2.1: A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 4 ASN : amide:sc= 1.31 K(o=3,f=-8.4!) USER MOD Set 3.2: A 58 LYS NZ :NH3+ 159:sc= 1.66 (180deg=0.359) USER MOD Set 4.1: A 2 LYS NZ :NH3+ -116:sc= 1.18 (180deg=-0.124) USER MOD Set 4.2: A 13 THR OG1 : rot 180:sc= 1.03 USER MOD Single : A 1 LEU N :NH3+ -106:sc= 0.128 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0.77 K(o=0.77,f=-0.019) USER MOD Single : A 12 LYS NZ :NH3+ 169:sc= 1.05 (180deg=0.779) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 130:sc= 1.06 (180deg=0.114) USER MOD Single : A 19 ASN : amide:sc= 0.308 K(o=0.31,f=-5.3!) USER MOD Single : A 22 TYR OH : rot 30:sc= -0.144 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.045 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= 0.962 USER MOD Single : A 46 SER OG : rot -31:sc= 1.28 USER MOD Single : A 51 TYR OH : rot 90:sc= 1.06 USER MOD Single : A 55 ASN : amide:sc= -0.268 X(o=-0.27,f=-0.58) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.466 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.059 -4.308 -3.021 1.00 0.79 N ATOM 2 CA LEU A 1 -11.600 -4.329 -3.237 1.00 0.61 C ATOM 3 C LEU A 1 -10.951 -4.881 -1.974 1.00 0.54 C ATOM 4 O LEU A 1 -11.505 -4.681 -0.891 1.00 0.62 O ATOM 5 CB LEU A 1 -11.085 -2.915 -3.545 1.00 0.54 C ATOM 6 CG LEU A 1 -9.551 -2.780 -3.547 1.00 0.45 C ATOM 7 CD1 LEU A 1 -8.943 -3.436 -4.789 1.00 0.52 C ATOM 8 CD2 LEU A 1 -9.202 -1.290 -3.553 1.00 0.46 C ATOM 0 H1 LEU A 1 -13.502 -5.075 -3.567 1.00 0.79 H new ATOM 0 H2 LEU A 1 -13.262 -4.441 -2.010 1.00 0.79 H new ATOM 0 H3 LEU A 1 -13.443 -3.394 -3.334 1.00 0.79 H new ATOM 0 HA LEU A 1 -11.349 -4.959 -4.090 1.00 0.61 H new ATOM 0 HB2 LEU A 1 -11.465 -2.608 -4.519 1.00 0.54 H new ATOM 0 HB3 LEU A 1 -11.497 -2.224 -2.810 1.00 0.54 H new ATOM 0 HG LEU A 1 -9.149 -3.276 -2.664 1.00 0.45 H new ATOM 0 HD11 LEU A 1 -7.859 -3.326 -4.765 1.00 0.52 H new ATOM 0 HD12 LEU A 1 -9.200 -4.495 -4.804 1.00 0.52 H new ATOM 0 HD13 LEU A 1 -9.337 -2.955 -5.684 1.00 0.52 H new ATOM 0 HD21 LEU A 1 -8.119 -1.170 -3.554 1.00 0.46 H new ATOM 0 HD22 LEU A 1 -9.620 -0.822 -4.444 1.00 0.46 H new ATOM 0 HD23 LEU A 1 -9.618 -0.815 -2.665 1.00 0.46 H new ATOM 20 N LYS A 2 -9.817 -5.571 -2.112 1.00 0.48 N ATOM 21 CA LYS A 2 -9.017 -6.037 -0.995 1.00 0.50 C ATOM 22 C LYS A 2 -7.566 -5.670 -1.277 1.00 0.59 C ATOM 23 O LYS A 2 -7.159 -5.728 -2.438 1.00 0.74 O ATOM 24 CB LYS A 2 -9.179 -7.558 -0.833 1.00 0.78 C ATOM 25 CG LYS A 2 -10.654 -7.981 -0.893 1.00 1.03 C ATOM 26 CD LYS A 2 -10.810 -9.497 -0.729 1.00 1.09 C ATOM 27 CE LYS A 2 -10.960 -9.900 0.740 1.00 2.12 C ATOM 28 NZ LYS A 2 -12.267 -9.502 1.306 1.00 3.10 N ATOM 0 H LYS A 2 -9.429 -5.822 -3.021 1.00 0.48 H new ATOM 0 HA LYS A 2 -9.341 -5.570 -0.065 1.00 0.50 H new ATOM 0 HB2 LYS A 2 -8.622 -8.069 -1.618 1.00 0.78 H new ATOM 0 HB3 LYS A 2 -8.749 -7.871 0.119 1.00 0.78 H new ATOM 0 HG2 LYS A 2 -11.213 -7.470 -0.109 1.00 1.03 H new ATOM 0 HG3 LYS A 2 -11.084 -7.671 -1.845 1.00 1.03 H new ATOM 0 HD2 LYS A 2 -11.682 -9.835 -1.289 1.00 1.09 H new ATOM 0 HD3 LYS A 2 -9.942 -10.000 -1.157 1.00 1.09 H new ATOM 0 HE2 LYS A 2 -10.842 -10.980 0.831 1.00 2.12 H new ATOM 0 HE3 LYS A 2 -10.161 -9.442 1.323 1.00 2.12 H new ATOM 0 HZ1 LYS A 2 -12.119 -8.806 2.064 1.00 3.10 H new ATOM 0 HZ2 LYS A 2 -12.855 -9.081 0.559 1.00 3.10 H new ATOM 0 HZ3 LYS A 2 -12.747 -10.339 1.694 1.00 3.10 H new ATOM 42 N CYS A 3 -6.806 -5.311 -0.241 1.00 0.68 N ATOM 43 CA CYS A 3 -5.363 -5.102 -0.332 1.00 0.81 C ATOM 44 C CYS A 3 -4.721 -5.928 0.777 1.00 0.69 C ATOM 45 O CYS A 3 -5.386 -6.253 1.766 1.00 0.74 O ATOM 46 CB CYS A 3 -4.985 -3.626 -0.156 1.00 1.00 C ATOM 47 SG CYS A 3 -5.884 -2.406 -1.139 1.00 1.64 S ATOM 0 H CYS A 3 -7.181 -5.156 0.695 1.00 0.68 H new ATOM 0 HA CYS A 3 -5.014 -5.405 -1.319 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -5.114 -3.370 0.896 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.924 -3.522 -0.382 1.00 1.00 H new ATOM 52 N ASN A 4 -3.450 -6.293 0.619 1.00 0.67 N ATOM 53 CA ASN A 4 -2.779 -7.136 1.596 1.00 0.62 C ATOM 54 C ASN A 4 -2.226 -6.282 2.725 1.00 0.62 C ATOM 55 O ASN A 4 -2.124 -5.063 2.596 1.00 0.82 O ATOM 56 CB ASN A 4 -1.657 -7.933 0.941 1.00 0.76 C ATOM 57 CG ASN A 4 -2.141 -8.800 -0.217 1.00 0.89 C ATOM 58 OD1 ASN A 4 -3.135 -9.518 -0.098 1.00 1.43 O ATOM 59 ND2 ASN A 4 -1.434 -8.753 -1.339 1.00 0.94 N ATOM 0 H ASN A 4 -2.870 -6.018 -0.174 1.00 0.67 H new ATOM 0 HA ASN A 4 -3.505 -7.839 2.004 1.00 0.62 H new ATOM 0 HB2 ASN A 4 -0.893 -7.245 0.578 1.00 0.76 H new ATOM 0 HB3 ASN A 4 -1.184 -8.568 1.690 1.00 0.76 H new ATOM 0 HD21 ASN A 4 -1.708 -9.323 -2.139 1.00 0.94 H new ATOM 0 HD22 ASN A 4 -0.616 -8.146 -1.402 1.00 0.94 H new ATOM 66 N GLN A 5 -1.874 -6.923 3.841 1.00 0.76 N ATOM 67 CA GLN A 5 -1.333 -6.241 5.002 1.00 0.93 C ATOM 68 C GLN A 5 0.081 -6.733 5.296 1.00 1.09 C ATOM 69 O GLN A 5 0.681 -7.488 4.530 1.00 1.69 O ATOM 70 CB GLN A 5 -2.313 -6.375 6.163 1.00 1.50 C ATOM 71 CG GLN A 5 -3.595 -5.567 5.923 1.00 2.14 C ATOM 72 CD GLN A 5 -3.555 -4.231 6.655 1.00 3.20 C ATOM 73 OE1 GLN A 5 -4.144 -4.092 7.721 1.00 3.89 O ATOM 74 NE2 GLN A 5 -2.863 -3.232 6.116 1.00 4.13 N ATOM 0 H GLN A 5 -1.959 -7.933 3.958 1.00 0.76 H new ATOM 0 HA GLN A 5 -1.225 -5.173 4.815 1.00 0.93 H new ATOM 0 HB2 GLN A 5 -2.567 -7.426 6.305 1.00 1.50 H new ATOM 0 HB3 GLN A 5 -1.836 -6.035 7.082 1.00 1.50 H new ATOM 0 HG2 GLN A 5 -3.724 -5.394 4.854 1.00 2.14 H new ATOM 0 HG3 GLN A 5 -4.458 -6.142 6.259 1.00 2.14 H new ATOM 0 HE21 GLN A 5 -2.380 -3.367 5.228 1.00 4.13 H new ATOM 0 HE22 GLN A 5 -2.815 -2.330 6.590 1.00 4.13 H new ATOM 83 N LEU A 6 0.693 -6.112 6.295 1.00 1.26 N ATOM 84 CA LEU A 6 1.976 -5.463 6.061 1.00 1.56 C ATOM 85 C LEU A 6 3.169 -6.378 6.308 1.00 2.07 C ATOM 86 O LEU A 6 4.271 -6.110 5.840 1.00 3.32 O ATOM 87 CB LEU A 6 2.037 -4.169 6.887 1.00 2.68 C ATOM 88 CG LEU A 6 1.685 -4.363 8.376 1.00 1.95 C ATOM 89 CD1 LEU A 6 2.729 -3.671 9.259 1.00 2.86 C ATOM 90 CD2 LEU A 6 0.299 -3.783 8.701 1.00 2.86 C ATOM 0 H LEU A 6 0.336 -6.044 7.248 1.00 1.26 H new ATOM 0 HA LEU A 6 2.047 -5.212 5.003 1.00 1.56 H new ATOM 0 HB2 LEU A 6 3.040 -3.748 6.812 1.00 2.68 H new ATOM 0 HB3 LEU A 6 1.352 -3.440 6.454 1.00 2.68 H new ATOM 0 HG LEU A 6 1.676 -5.435 8.576 1.00 1.95 H new ATOM 0 HD11 LEU A 6 2.471 -3.814 10.308 1.00 2.86 H new ATOM 0 HD12 LEU A 6 3.712 -4.101 9.065 1.00 2.86 H new ATOM 0 HD13 LEU A 6 2.748 -2.605 9.032 1.00 2.86 H new ATOM 0 HD21 LEU A 6 0.080 -3.935 9.758 1.00 2.86 H new ATOM 0 HD22 LEU A 6 0.290 -2.716 8.478 1.00 2.86 H new ATOM 0 HD23 LEU A 6 -0.457 -4.286 8.098 1.00 2.86 H new ATOM 102 N ILE A 7 2.932 -7.448 7.060 1.00 1.90 N ATOM 103 CA ILE A 7 3.928 -8.289 7.696 1.00 2.82 C ATOM 104 C ILE A 7 3.356 -9.702 7.824 1.00 2.95 C ATOM 105 O ILE A 7 3.837 -10.623 7.164 1.00 3.39 O ATOM 106 CB ILE A 7 4.518 -7.627 8.967 1.00 3.74 C ATOM 107 CG1 ILE A 7 5.557 -6.545 8.619 1.00 4.23 C ATOM 108 CG2 ILE A 7 5.166 -8.661 9.910 1.00 4.46 C ATOM 109 CD1 ILE A 7 6.183 -5.928 9.872 1.00 5.61 C ATOM 0 H ILE A 7 1.982 -7.766 7.250 1.00 1.90 H new ATOM 0 HA ILE A 7 4.823 -8.399 7.084 1.00 2.82 H new ATOM 0 HB ILE A 7 3.676 -7.161 9.479 1.00 3.74 H new ATOM 0 HG12 ILE A 7 6.341 -6.981 7.999 1.00 4.23 H new ATOM 0 HG13 ILE A 7 5.081 -5.762 8.028 1.00 4.23 H new ATOM 0 HG21 ILE A 7 5.566 -8.153 10.787 1.00 4.46 H new ATOM 0 HG22 ILE A 7 4.417 -9.388 10.222 1.00 4.46 H new ATOM 0 HG23 ILE A 7 5.974 -9.174 9.388 1.00 4.46 H new ATOM 0 HD11 ILE A 7 6.910 -5.170 9.580 1.00 5.61 H new ATOM 0 HD12 ILE A 7 5.403 -5.468 10.480 1.00 5.61 H new ATOM 0 HD13 ILE A 7 6.682 -6.706 10.450 1.00 5.61 H new ATOM 121 N PRO A 8 2.301 -9.879 8.624 1.00 2.75 N ATOM 122 CA PRO A 8 1.524 -11.095 8.645 1.00 2.80 C ATOM 123 C PRO A 8 0.752 -11.224 7.321 1.00 2.38 C ATOM 124 O PRO A 8 0.611 -10.242 6.592 1.00 2.14 O ATOM 125 CB PRO A 8 0.638 -11.002 9.894 1.00 2.90 C ATOM 126 CG PRO A 8 0.677 -9.537 10.340 1.00 2.83 C ATOM 127 CD PRO A 8 1.788 -8.881 9.525 1.00 2.67 C ATOM 0 HA PRO A 8 2.123 -12.003 8.713 1.00 2.80 H new ATOM 0 HB2 PRO A 8 -0.382 -11.314 9.671 1.00 2.90 H new ATOM 0 HB3 PRO A 8 1.007 -11.658 10.682 1.00 2.90 H new ATOM 0 HG2 PRO A 8 -0.280 -9.048 10.160 1.00 2.83 H new ATOM 0 HG3 PRO A 8 0.878 -9.459 11.408 1.00 2.83 H new ATOM 0 HD2 PRO A 8 1.404 -8.024 8.972 1.00 2.67 H new ATOM 0 HD3 PRO A 8 2.578 -8.511 10.179 1.00 2.67 H new ATOM 135 N PRO A 9 0.272 -12.434 6.988 1.00 2.48 N ATOM 136 CA PRO A 9 -0.224 -12.764 5.658 1.00 2.44 C ATOM 137 C PRO A 9 -1.625 -12.225 5.396 1.00 2.05 C ATOM 138 O PRO A 9 -2.043 -12.148 4.243 1.00 2.95 O ATOM 139 CB PRO A 9 -0.242 -14.291 5.583 1.00 2.86 C ATOM 140 CG PRO A 9 -0.239 -14.772 7.036 1.00 2.97 C ATOM 141 CD PRO A 9 0.212 -13.579 7.879 1.00 2.94 C ATOM 0 HA PRO A 9 0.419 -12.308 4.905 1.00 2.44 H new ATOM 0 HB2 PRO A 9 -1.126 -14.647 5.053 1.00 2.86 H new ATOM 0 HB3 PRO A 9 0.627 -14.668 5.043 1.00 2.86 H new ATOM 0 HG2 PRO A 9 -1.231 -15.108 7.337 1.00 2.97 H new ATOM 0 HG3 PRO A 9 0.437 -15.617 7.165 1.00 2.97 H new ATOM 0 HD2 PRO A 9 -0.486 -13.397 8.696 1.00 2.94 H new ATOM 0 HD3 PRO A 9 1.186 -13.770 8.329 1.00 2.94 H new ATOM 149 N PHE A 10 -2.359 -11.920 6.470 1.00 1.59 N ATOM 150 CA PHE A 10 -3.684 -11.331 6.435 1.00 1.38 C ATOM 151 C PHE A 10 -3.750 -10.060 5.573 1.00 1.52 C ATOM 152 O PHE A 10 -2.773 -9.592 4.980 1.00 3.13 O ATOM 153 CB PHE A 10 -4.171 -11.087 7.873 1.00 1.85 C ATOM 154 CG PHE A 10 -3.599 -9.864 8.571 1.00 1.78 C ATOM 155 CD1 PHE A 10 -2.367 -9.306 8.177 1.00 2.73 C ATOM 156 CD2 PHE A 10 -4.344 -9.231 9.585 1.00 3.06 C ATOM 157 CE1 PHE A 10 -1.930 -8.097 8.726 1.00 3.98 C ATOM 158 CE2 PHE A 10 -3.852 -8.068 10.205 1.00 4.16 C ATOM 159 CZ PHE A 10 -2.627 -7.516 9.792 1.00 4.38 C ATOM 0 H PHE A 10 -2.026 -12.086 7.420 1.00 1.59 H new ATOM 0 HA PHE A 10 -4.358 -12.037 5.950 1.00 1.38 H new ATOM 0 HB2 PHE A 10 -5.257 -10.997 7.857 1.00 1.85 H new ATOM 0 HB3 PHE A 10 -3.932 -11.967 8.471 1.00 1.85 H new ATOM 0 HD1 PHE A 10 -1.756 -9.815 7.446 1.00 2.73 H new ATOM 0 HD2 PHE A 10 -5.297 -9.640 9.888 1.00 3.06 H new ATOM 0 HE1 PHE A 10 -1.053 -7.610 8.327 1.00 3.98 H new ATOM 0 HE2 PHE A 10 -4.415 -7.599 10.998 1.00 4.16 H new ATOM 0 HZ PHE A 10 -2.226 -6.648 10.294 1.00 4.38 H new ATOM 169 N TRP A 11 -4.947 -9.501 5.470 1.00 1.03 N ATOM 170 CA TRP A 11 -5.289 -8.636 4.369 1.00 0.95 C ATOM 171 C TRP A 11 -6.593 -7.957 4.740 1.00 1.05 C ATOM 172 O TRP A 11 -7.341 -8.474 5.570 1.00 1.42 O ATOM 173 CB TRP A 11 -5.388 -9.489 3.093 1.00 1.04 C ATOM 174 CG TRP A 11 -6.017 -10.839 3.259 1.00 1.24 C ATOM 175 CD1 TRP A 11 -5.351 -12.008 3.393 1.00 1.49 C ATOM 176 CD2 TRP A 11 -7.427 -11.168 3.398 1.00 1.32 C ATOM 177 NE1 TRP A 11 -6.243 -13.036 3.597 1.00 1.69 N ATOM 178 CE2 TRP A 11 -7.547 -12.575 3.607 1.00 1.61 C ATOM 179 CE3 TRP A 11 -8.616 -10.411 3.371 1.00 1.30 C ATOM 180 CZ2 TRP A 11 -8.791 -13.200 3.772 1.00 1.83 C ATOM 181 CZ3 TRP A 11 -9.864 -11.023 3.578 1.00 1.56 C ATOM 182 CH2 TRP A 11 -9.957 -12.417 3.751 1.00 1.80 C ATOM 0 H TRP A 11 -5.698 -9.638 6.146 1.00 1.03 H new ATOM 0 HA TRP A 11 -4.542 -7.867 4.174 1.00 0.95 H new ATOM 0 HB2 TRP A 11 -5.958 -8.932 2.350 1.00 1.04 H new ATOM 0 HB3 TRP A 11 -4.384 -9.624 2.690 1.00 1.04 H new ATOM 0 HD1 TRP A 11 -4.278 -12.119 3.347 1.00 1.49 H new ATOM 0 HE1 TRP A 11 -5.977 -14.012 3.724 1.00 1.69 H new ATOM 0 HE3 TRP A 11 -8.567 -9.348 3.189 1.00 1.30 H new ATOM 0 HZ2 TRP A 11 -8.852 -14.269 3.913 1.00 1.83 H new ATOM 0 HZ3 TRP A 11 -10.759 -10.419 3.605 1.00 1.56 H new ATOM 0 HH2 TRP A 11 -10.924 -12.884 3.867 1.00 1.80 H new ATOM 192 N LYS A 12 -6.838 -6.785 4.159 1.00 1.08 N ATOM 193 CA LYS A 12 -7.948 -5.936 4.531 1.00 1.31 C ATOM 194 C LYS A 12 -8.861 -5.739 3.327 1.00 0.90 C ATOM 195 O LYS A 12 -8.412 -5.370 2.240 1.00 0.78 O ATOM 196 CB LYS A 12 -7.411 -4.612 5.092 1.00 1.86 C ATOM 197 CG LYS A 12 -8.551 -3.605 5.250 1.00 2.69 C ATOM 198 CD LYS A 12 -8.216 -2.502 6.257 1.00 3.43 C ATOM 199 CE LYS A 12 -9.287 -1.403 6.229 1.00 5.17 C ATOM 200 NZ LYS A 12 -10.663 -1.951 6.279 1.00 6.44 N ATOM 0 H LYS A 12 -6.261 -6.401 3.410 1.00 1.08 H new ATOM 0 HA LYS A 12 -8.544 -6.402 5.316 1.00 1.31 H new ATOM 0 HB2 LYS A 12 -6.932 -4.785 6.056 1.00 1.86 H new ATOM 0 HB3 LYS A 12 -6.649 -4.208 4.425 1.00 1.86 H new ATOM 0 HG2 LYS A 12 -8.772 -3.155 4.282 1.00 2.69 H new ATOM 0 HG3 LYS A 12 -9.452 -4.127 5.572 1.00 2.69 H new ATOM 0 HD2 LYS A 12 -8.147 -2.925 7.259 1.00 3.43 H new ATOM 0 HD3 LYS A 12 -7.241 -2.074 6.025 1.00 3.43 H new ATOM 0 HE2 LYS A 12 -9.136 -0.731 7.074 1.00 5.17 H new ATOM 0 HE3 LYS A 12 -9.169 -0.808 5.323 1.00 5.17 H new ATOM 0 HZ1 LYS A 12 -11.339 -1.178 6.445 1.00 6.44 H new ATOM 0 HZ2 LYS A 12 -10.884 -2.416 5.376 1.00 6.44 H new ATOM 0 HZ3 LYS A 12 -10.733 -2.644 7.051 1.00 6.44 H new ATOM 214 N THR A 13 -10.161 -5.937 3.558 1.00 0.88 N ATOM 215 CA THR A 13 -11.199 -5.456 2.668 1.00 0.73 C ATOM 216 C THR A 13 -11.251 -3.928 2.778 1.00 0.64 C ATOM 217 O THR A 13 -11.279 -3.366 3.884 1.00 0.83 O ATOM 218 CB THR A 13 -12.536 -6.126 3.014 1.00 1.00 C ATOM 219 OG1 THR A 13 -12.350 -7.531 3.061 1.00 1.18 O ATOM 220 CG2 THR A 13 -13.603 -5.818 1.962 1.00 1.06 C ATOM 0 H THR A 13 -10.516 -6.438 4.373 1.00 0.88 H new ATOM 0 HA THR A 13 -10.984 -5.716 1.631 1.00 0.73 H new ATOM 0 HB THR A 13 -12.869 -5.740 3.977 1.00 1.00 H new ATOM 0 HG1 THR A 13 -13.199 -7.966 3.283 1.00 1.18 H new ATOM 0 HG21 THR A 13 -14.537 -6.307 2.237 1.00 1.06 H new ATOM 0 HG22 THR A 13 -13.760 -4.741 1.908 1.00 1.06 H new ATOM 0 HG23 THR A 13 -13.273 -6.186 0.991 1.00 1.06 H new ATOM 228 N CYS A 14 -11.202 -3.260 1.625 1.00 0.57 N ATOM 229 CA CYS A 14 -11.112 -1.811 1.563 1.00 0.65 C ATOM 230 C CYS A 14 -12.502 -1.194 1.685 1.00 0.76 C ATOM 231 O CYS A 14 -13.395 -1.595 0.936 1.00 0.92 O ATOM 232 CB CYS A 14 -10.475 -1.371 0.254 1.00 0.77 C ATOM 233 SG CYS A 14 -8.781 -1.912 0.005 1.00 0.85 S ATOM 0 H CYS A 14 -11.224 -3.713 0.711 1.00 0.57 H new ATOM 0 HA CYS A 14 -10.490 -1.471 2.391 1.00 0.65 H new ATOM 0 HB2 CYS A 14 -11.083 -1.744 -0.570 1.00 0.77 H new ATOM 0 HB3 CYS A 14 -10.503 -0.283 0.203 1.00 0.77 H new ATOM 238 N PRO A 15 -12.708 -0.241 2.606 1.00 0.82 N ATOM 239 CA PRO A 15 -14.001 0.388 2.788 1.00 1.02 C ATOM 240 C PRO A 15 -14.302 1.343 1.631 1.00 0.97 C ATOM 241 O PRO A 15 -13.399 1.838 0.956 1.00 0.82 O ATOM 242 CB PRO A 15 -13.939 1.101 4.140 1.00 1.19 C ATOM 243 CG PRO A 15 -12.450 1.254 4.462 1.00 1.07 C ATOM 244 CD PRO A 15 -11.714 0.310 3.511 1.00 0.83 C ATOM 0 HA PRO A 15 -14.815 -0.337 2.786 1.00 1.02 H new ATOM 0 HB2 PRO A 15 -14.431 2.073 4.093 1.00 1.19 H new ATOM 0 HB3 PRO A 15 -14.449 0.523 4.911 1.00 1.19 H new ATOM 0 HG2 PRO A 15 -12.124 2.284 4.319 1.00 1.07 H new ATOM 0 HG3 PRO A 15 -12.247 0.997 5.502 1.00 1.07 H new ATOM 0 HD2 PRO A 15 -10.943 0.845 2.957 1.00 0.83 H new ATOM 0 HD3 PRO A 15 -11.215 -0.485 4.066 1.00 0.83 H new ATOM 252 N LYS A 16 -15.589 1.583 1.377 1.00 1.18 N ATOM 253 CA LYS A 16 -16.012 2.421 0.271 1.00 1.23 C ATOM 254 C LYS A 16 -15.529 3.853 0.492 1.00 1.16 C ATOM 255 O LYS A 16 -15.772 4.433 1.548 1.00 1.37 O ATOM 256 CB LYS A 16 -17.531 2.355 0.120 1.00 1.54 C ATOM 257 CG LYS A 16 -17.998 3.108 -1.137 1.00 1.69 C ATOM 258 CD LYS A 16 -19.526 3.040 -1.277 1.00 2.38 C ATOM 259 CE LYS A 16 -20.238 4.102 -0.423 1.00 3.00 C ATOM 260 NZ LYS A 16 -20.192 5.443 -1.047 1.00 3.70 N ATOM 0 H LYS A 16 -16.356 1.202 1.931 1.00 1.18 H new ATOM 0 HA LYS A 16 -15.569 2.058 -0.656 1.00 1.23 H new ATOM 0 HB2 LYS A 16 -17.848 1.314 0.062 1.00 1.54 H new ATOM 0 HB3 LYS A 16 -18.006 2.785 1.002 1.00 1.54 H new ATOM 0 HG2 LYS A 16 -17.679 4.149 -1.082 1.00 1.69 H new ATOM 0 HG3 LYS A 16 -17.528 2.677 -2.021 1.00 1.69 H new ATOM 0 HD2 LYS A 16 -19.799 3.176 -2.323 1.00 2.38 H new ATOM 0 HD3 LYS A 16 -19.872 2.049 -0.983 1.00 2.38 H new ATOM 0 HE2 LYS A 16 -21.277 3.808 -0.273 1.00 3.00 H new ATOM 0 HE3 LYS A 16 -19.773 4.145 0.562 1.00 3.00 H new ATOM 0 HZ1 LYS A 16 -20.684 6.127 -0.437 1.00 3.70 H new ATOM 0 HZ2 LYS A 16 -19.201 5.736 -1.167 1.00 3.70 H new ATOM 0 HZ3 LYS A 16 -20.658 5.410 -1.976 1.00 3.70 H new ATOM 274 N GLY A 17 -14.865 4.419 -0.515 1.00 1.05 N ATOM 275 CA GLY A 17 -14.276 5.739 -0.461 1.00 1.07 C ATOM 276 C GLY A 17 -12.817 5.686 -0.018 1.00 0.73 C ATOM 277 O GLY A 17 -12.167 6.724 0.032 1.00 1.15 O ATOM 0 H GLY A 17 -14.723 3.952 -1.411 1.00 1.05 H new ATOM 0 HA2 GLY A 17 -14.342 6.208 -1.443 1.00 1.07 H new ATOM 0 HA3 GLY A 17 -14.844 6.363 0.229 1.00 1.07 H new ATOM 281 N LYS A 18 -12.283 4.496 0.278 1.00 0.56 N ATOM 282 CA LYS A 18 -10.887 4.320 0.622 1.00 0.61 C ATOM 283 C LYS A 18 -10.410 3.048 -0.063 1.00 0.68 C ATOM 284 O LYS A 18 -10.185 2.035 0.596 1.00 1.05 O ATOM 285 CB LYS A 18 -10.759 4.274 2.147 1.00 0.96 C ATOM 286 CG LYS A 18 -9.288 4.266 2.567 1.00 0.99 C ATOM 287 CD LYS A 18 -9.147 4.097 4.083 1.00 0.83 C ATOM 288 CE LYS A 18 -8.597 5.369 4.746 1.00 1.49 C ATOM 289 NZ LYS A 18 -9.500 6.530 4.585 1.00 2.81 N ATOM 0 H LYS A 18 -12.819 3.628 0.283 1.00 0.56 H new ATOM 0 HA LYS A 18 -10.260 5.144 0.281 1.00 0.61 H new ATOM 0 HB2 LYS A 18 -11.263 5.136 2.585 1.00 0.96 H new ATOM 0 HB3 LYS A 18 -11.257 3.384 2.532 1.00 0.96 H new ATOM 0 HG2 LYS A 18 -8.766 3.456 2.058 1.00 0.99 H new ATOM 0 HG3 LYS A 18 -8.813 5.197 2.256 1.00 0.99 H new ATOM 0 HD2 LYS A 18 -10.118 3.852 4.514 1.00 0.83 H new ATOM 0 HD3 LYS A 18 -8.483 3.259 4.296 1.00 0.83 H new ATOM 0 HE2 LYS A 18 -8.438 5.181 5.808 1.00 1.49 H new ATOM 0 HE3 LYS A 18 -7.624 5.607 4.316 1.00 1.49 H new ATOM 0 HZ1 LYS A 18 -9.656 6.979 5.510 1.00 2.81 H new ATOM 0 HZ2 LYS A 18 -9.069 7.218 3.935 1.00 2.81 H new ATOM 0 HZ3 LYS A 18 -10.411 6.210 4.197 1.00 2.81 H new ATOM 303 N ASN A 19 -10.309 3.091 -1.395 1.00 0.56 N ATOM 304 CA ASN A 19 -10.140 1.903 -2.222 1.00 0.51 C ATOM 305 C ASN A 19 -8.949 2.039 -3.160 1.00 0.48 C ATOM 306 O ASN A 19 -9.032 1.622 -4.313 1.00 0.55 O ATOM 307 CB ASN A 19 -11.417 1.605 -3.024 1.00 0.57 C ATOM 308 CG ASN A 19 -12.672 1.633 -2.162 1.00 0.80 C ATOM 309 OD1 ASN A 19 -13.350 2.654 -2.053 1.00 1.66 O ATOM 310 ND2 ASN A 19 -12.984 0.512 -1.522 1.00 2.06 N ATOM 0 H ASN A 19 -10.343 3.960 -1.929 1.00 0.56 H new ATOM 0 HA ASN A 19 -9.947 1.067 -1.550 1.00 0.51 H new ATOM 0 HB2 ASN A 19 -11.516 2.336 -3.827 1.00 0.57 H new ATOM 0 HB3 ASN A 19 -11.326 0.626 -3.494 1.00 0.57 H new ATOM 0 HD21 ASN A 19 -13.806 0.481 -0.919 1.00 2.06 H new ATOM 0 HD22 ASN A 19 -12.401 -0.318 -1.633 1.00 2.06 H new ATOM 317 N LEU A 20 -7.835 2.585 -2.675 1.00 0.42 N ATOM 318 CA LEU A 20 -6.575 2.514 -3.396 1.00 0.41 C ATOM 319 C LEU A 20 -5.620 1.589 -2.684 1.00 0.55 C ATOM 320 O LEU A 20 -5.342 1.835 -1.518 1.00 1.20 O ATOM 321 CB LEU A 20 -5.943 3.898 -3.529 1.00 0.51 C ATOM 322 CG LEU A 20 -6.557 4.670 -4.701 1.00 0.48 C ATOM 323 CD1 LEU A 20 -5.779 5.961 -4.931 1.00 0.61 C ATOM 324 CD2 LEU A 20 -6.541 3.858 -5.985 1.00 0.47 C ATOM 0 H LEU A 20 -7.784 3.081 -1.785 1.00 0.42 H new ATOM 0 HA LEU A 20 -6.779 2.127 -4.394 1.00 0.41 H new ATOM 0 HB2 LEU A 20 -6.086 4.458 -2.605 1.00 0.51 H new ATOM 0 HB3 LEU A 20 -4.868 3.798 -3.678 1.00 0.51 H new ATOM 0 HG LEU A 20 -7.593 4.886 -4.441 1.00 0.48 H new ATOM 0 HD11 LEU A 20 -6.219 6.507 -5.765 1.00 0.61 H new ATOM 0 HD12 LEU A 20 -5.821 6.576 -4.032 1.00 0.61 H new ATOM 0 HD13 LEU A 20 -4.740 5.724 -5.160 1.00 0.61 H new ATOM 0 HD21 LEU A 20 -6.985 4.442 -6.791 1.00 0.47 H new ATOM 0 HD22 LEU A 20 -5.512 3.607 -6.244 1.00 0.47 H new ATOM 0 HD23 LEU A 20 -7.114 2.942 -5.843 1.00 0.47 H new ATOM 336 N CYS A 21 -5.068 0.587 -3.379 1.00 0.37 N ATOM 337 CA CYS A 21 -4.001 -0.198 -2.783 1.00 0.49 C ATOM 338 C CYS A 21 -2.704 0.577 -3.020 1.00 0.50 C ATOM 339 O CYS A 21 -2.293 0.765 -4.164 1.00 0.54 O ATOM 340 CB CYS A 21 -3.941 -1.618 -3.365 1.00 0.75 C ATOM 341 SG CYS A 21 -5.404 -2.659 -3.137 1.00 0.77 S ATOM 0 H CYS A 21 -5.337 0.313 -4.324 1.00 0.37 H new ATOM 0 HA CYS A 21 -4.173 -0.337 -1.716 1.00 0.49 H new ATOM 0 HB2 CYS A 21 -3.745 -1.538 -4.434 1.00 0.75 H new ATOM 0 HB3 CYS A 21 -3.087 -2.131 -2.921 1.00 0.75 H new ATOM 346 N TYR A 22 -2.092 1.070 -1.940 1.00 0.51 N ATOM 347 CA TYR A 22 -0.783 1.721 -1.924 1.00 0.53 C ATOM 348 C TYR A 22 0.299 0.805 -1.358 1.00 0.65 C ATOM 349 O TYR A 22 0.020 -0.042 -0.507 1.00 0.68 O ATOM 350 CB TYR A 22 -0.802 3.009 -1.092 1.00 0.40 C ATOM 351 CG TYR A 22 -0.643 2.812 0.409 1.00 0.42 C ATOM 352 CD1 TYR A 22 -1.812 2.552 1.156 1.00 1.56 C ATOM 353 CD2 TYR A 22 0.605 2.779 1.050 1.00 1.55 C ATOM 354 CE1 TYR A 22 -1.743 2.297 2.535 1.00 1.62 C ATOM 355 CE2 TYR A 22 0.674 2.532 2.432 1.00 1.62 C ATOM 356 CZ TYR A 22 -0.496 2.287 3.175 1.00 0.78 C ATOM 357 OH TYR A 22 -0.426 2.000 4.506 1.00 1.02 O ATOM 0 H TYR A 22 -2.515 1.023 -1.013 1.00 0.51 H new ATOM 0 HA TYR A 22 -0.554 1.958 -2.963 1.00 0.53 H new ATOM 0 HB2 TYR A 22 -0.003 3.662 -1.444 1.00 0.40 H new ATOM 0 HB3 TYR A 22 -1.742 3.528 -1.277 1.00 0.40 H new ATOM 0 HD1 TYR A 22 -2.772 2.549 0.661 1.00 1.56 H new ATOM 0 HD2 TYR A 22 1.510 2.943 0.483 1.00 1.55 H new ATOM 0 HE1 TYR A 22 -2.645 2.110 3.099 1.00 1.62 H new ATOM 0 HE2 TYR A 22 1.633 2.530 2.928 1.00 1.62 H new ATOM 0 HH TYR A 22 -1.157 1.395 4.749 1.00 1.02 H new ATOM 367 N LYS A 23 1.543 1.042 -1.777 1.00 0.78 N ATOM 368 CA LYS A 23 2.699 0.255 -1.380 1.00 1.06 C ATOM 369 C LYS A 23 3.831 1.206 -1.011 1.00 1.01 C ATOM 370 O LYS A 23 4.331 1.910 -1.887 1.00 1.06 O ATOM 371 CB LYS A 23 3.090 -0.656 -2.549 1.00 1.47 C ATOM 372 CG LYS A 23 4.213 -1.618 -2.151 1.00 1.36 C ATOM 373 CD LYS A 23 4.574 -2.521 -3.338 1.00 1.67 C ATOM 374 CE LYS A 23 5.215 -3.836 -2.873 1.00 1.93 C ATOM 375 NZ LYS A 23 4.191 -4.818 -2.453 1.00 3.11 N ATOM 0 H LYS A 23 1.774 1.804 -2.415 1.00 0.78 H new ATOM 0 HA LYS A 23 2.478 -0.368 -0.514 1.00 1.06 H new ATOM 0 HB2 LYS A 23 2.220 -1.225 -2.877 1.00 1.47 H new ATOM 0 HB3 LYS A 23 3.411 -0.048 -3.395 1.00 1.47 H new ATOM 0 HG2 LYS A 23 5.090 -1.055 -1.832 1.00 1.36 H new ATOM 0 HG3 LYS A 23 3.899 -2.226 -1.303 1.00 1.36 H new ATOM 0 HD2 LYS A 23 3.676 -2.738 -3.917 1.00 1.67 H new ATOM 0 HD3 LYS A 23 5.261 -1.995 -4.000 1.00 1.67 H new ATOM 0 HE2 LYS A 23 5.814 -4.256 -3.681 1.00 1.93 H new ATOM 0 HE3 LYS A 23 5.893 -3.638 -2.043 1.00 1.93 H new ATOM 0 HZ1 LYS A 23 4.639 -5.566 -1.886 1.00 3.11 H new ATOM 0 HZ2 LYS A 23 3.464 -4.340 -1.883 1.00 3.11 H new ATOM 0 HZ3 LYS A 23 3.749 -5.240 -3.294 1.00 3.11 H new ATOM 389 N MET A 24 4.224 1.224 0.267 1.00 1.06 N ATOM 390 CA MET A 24 5.263 2.108 0.770 1.00 1.04 C ATOM 391 C MET A 24 6.531 1.308 1.073 1.00 1.02 C ATOM 392 O MET A 24 6.652 0.709 2.144 1.00 0.95 O ATOM 393 CB MET A 24 4.761 2.794 2.038 1.00 1.06 C ATOM 394 CG MET A 24 5.684 3.950 2.430 1.00 1.15 C ATOM 395 SD MET A 24 5.327 4.669 4.050 1.00 1.19 S ATOM 396 CE MET A 24 6.360 3.614 5.083 1.00 2.41 C ATOM 0 H MET A 24 3.822 0.618 0.982 1.00 1.06 H new ATOM 0 HA MET A 24 5.500 2.860 0.017 1.00 1.04 H new ATOM 0 HB2 MET A 24 3.750 3.168 1.879 1.00 1.06 H new ATOM 0 HB3 MET A 24 4.709 2.071 2.852 1.00 1.06 H new ATOM 0 HG2 MET A 24 6.715 3.596 2.422 1.00 1.15 H new ATOM 0 HG3 MET A 24 5.610 4.732 1.674 1.00 1.15 H new ATOM 0 HE1 MET A 24 6.263 3.918 6.125 1.00 2.41 H new ATOM 0 HE2 MET A 24 6.042 2.577 4.976 1.00 2.41 H new ATOM 0 HE3 MET A 24 7.401 3.708 4.773 1.00 2.41 H new ATOM 406 N THR A 25 7.487 1.314 0.148 1.00 1.15 N ATOM 407 CA THR A 25 8.812 0.762 0.354 1.00 1.08 C ATOM 408 C THR A 25 9.801 1.915 0.552 1.00 0.93 C ATOM 409 O THR A 25 9.579 3.031 0.090 1.00 1.28 O ATOM 410 CB THR A 25 9.146 -0.120 -0.855 1.00 1.21 C ATOM 411 OG1 THR A 25 8.618 0.443 -2.043 1.00 1.51 O ATOM 412 CG2 THR A 25 8.537 -1.514 -0.684 1.00 1.43 C ATOM 0 H THR A 25 7.354 1.712 -0.782 1.00 1.15 H new ATOM 0 HA THR A 25 8.868 0.140 1.247 1.00 1.08 H new ATOM 0 HB THR A 25 10.232 -0.188 -0.923 1.00 1.21 H new ATOM 0 HG1 THR A 25 8.842 -0.131 -2.805 1.00 1.51 H new ATOM 0 HG21 THR A 25 8.783 -2.127 -1.551 1.00 1.43 H new ATOM 0 HG22 THR A 25 8.939 -1.979 0.216 1.00 1.43 H new ATOM 0 HG23 THR A 25 7.454 -1.430 -0.595 1.00 1.43 H new ATOM 420 N MET A 26 10.892 1.682 1.282 1.00 0.62 N ATOM 421 CA MET A 26 11.849 2.740 1.573 1.00 0.60 C ATOM 422 C MET A 26 12.783 2.950 0.389 1.00 0.70 C ATOM 423 O MET A 26 13.021 2.024 -0.377 1.00 0.79 O ATOM 424 CB MET A 26 12.683 2.360 2.789 1.00 0.81 C ATOM 425 CG MET A 26 11.802 2.032 3.995 1.00 1.02 C ATOM 426 SD MET A 26 12.739 1.821 5.522 1.00 2.09 S ATOM 427 CE MET A 26 11.397 1.421 6.658 1.00 2.66 C ATOM 0 H MET A 26 11.131 0.773 1.679 1.00 0.62 H new ATOM 0 HA MET A 26 11.297 3.659 1.769 1.00 0.60 H new ATOM 0 HB2 MET A 26 13.307 1.499 2.549 1.00 0.81 H new ATOM 0 HB3 MET A 26 13.355 3.180 3.041 1.00 0.81 H new ATOM 0 HG2 MET A 26 11.072 2.830 4.131 1.00 1.02 H new ATOM 0 HG3 MET A 26 11.242 1.119 3.791 1.00 1.02 H new ATOM 0 HE1 MET A 26 11.802 1.258 7.657 1.00 2.66 H new ATOM 0 HE2 MET A 26 10.685 2.246 6.685 1.00 2.66 H new ATOM 0 HE3 MET A 26 10.891 0.517 6.320 1.00 2.66 H new ATOM 437 N ARG A 27 13.374 4.138 0.265 1.00 0.94 N ATOM 438 CA ARG A 27 14.467 4.339 -0.667 1.00 1.23 C ATOM 439 C ARG A 27 15.753 3.737 -0.113 1.00 1.38 C ATOM 440 O ARG A 27 16.559 3.189 -0.858 1.00 1.56 O ATOM 441 CB ARG A 27 14.629 5.833 -0.923 1.00 1.50 C ATOM 442 CG ARG A 27 13.443 6.404 -1.719 1.00 1.84 C ATOM 443 CD ARG A 27 13.866 6.724 -3.155 1.00 2.25 C ATOM 444 NE ARG A 27 14.897 7.774 -3.172 1.00 2.39 N ATOM 445 CZ ARG A 27 15.661 8.086 -4.231 1.00 3.37 C ATOM 446 NH1 ARG A 27 15.377 7.554 -5.425 1.00 4.25 N ATOM 447 NH2 ARG A 27 16.700 8.916 -4.094 1.00 4.06 N ATOM 0 H ARG A 27 13.111 4.967 0.798 1.00 0.94 H new ATOM 0 HA ARG A 27 14.246 3.837 -1.609 1.00 1.23 H new ATOM 0 HB2 ARG A 27 14.716 6.358 0.028 1.00 1.50 H new ATOM 0 HB3 ARG A 27 15.555 6.010 -1.471 1.00 1.50 H new ATOM 0 HG2 ARG A 27 12.623 5.686 -1.727 1.00 1.84 H new ATOM 0 HG3 ARG A 27 13.072 7.306 -1.233 1.00 1.84 H new ATOM 0 HD2 ARG A 27 14.249 5.824 -3.636 1.00 2.25 H new ATOM 0 HD3 ARG A 27 12.999 7.049 -3.731 1.00 2.25 H new ATOM 0 HE ARG A 27 15.042 8.305 -2.314 1.00 2.39 H new ATOM 0 HH11 ARG A 27 14.586 6.918 -5.525 1.00 4.25 H new ATOM 0 HH12 ARG A 27 15.951 7.785 -6.236 1.00 4.25 H new ATOM 0 HH21 ARG A 27 16.916 9.316 -3.181 1.00 4.06 H new ATOM 0 HH22 ARG A 27 17.277 9.149 -4.902 1.00 4.06 H new ATOM 461 N ALA A 28 15.945 3.863 1.201 1.00 1.40 N ATOM 462 CA ALA A 28 17.155 3.415 1.872 1.00 1.64 C ATOM 463 C ALA A 28 17.148 1.903 2.088 1.00 1.68 C ATOM 464 O ALA A 28 18.201 1.305 2.291 1.00 2.02 O ATOM 465 CB ALA A 28 17.276 4.142 3.212 1.00 1.71 C ATOM 0 H ALA A 28 15.258 4.282 1.828 1.00 1.40 H new ATOM 0 HA ALA A 28 18.013 3.649 1.242 1.00 1.64 H new ATOM 0 HB1 ALA A 28 18.180 3.813 3.724 1.00 1.71 H new ATOM 0 HB2 ALA A 28 17.327 5.217 3.039 1.00 1.71 H new ATOM 0 HB3 ALA A 28 16.407 3.914 3.829 1.00 1.71 H new ATOM 471 N ALA A 29 15.959 1.292 2.082 1.00 1.39 N ATOM 472 CA ALA A 29 15.793 -0.117 2.412 1.00 1.44 C ATOM 473 C ALA A 29 14.438 -0.651 1.932 1.00 1.13 C ATOM 474 O ALA A 29 13.580 -0.988 2.751 1.00 1.24 O ATOM 475 CB ALA A 29 15.970 -0.302 3.927 1.00 1.79 C ATOM 0 H ALA A 29 15.087 1.766 1.847 1.00 1.39 H new ATOM 0 HA ALA A 29 16.555 -0.698 1.892 1.00 1.44 H new ATOM 0 HB1 ALA A 29 15.847 -1.355 4.182 1.00 1.79 H new ATOM 0 HB2 ALA A 29 16.967 0.028 4.220 1.00 1.79 H new ATOM 0 HB3 ALA A 29 15.222 0.289 4.456 1.00 1.79 H new ATOM 481 N PRO A 30 14.221 -0.738 0.611 1.00 1.04 N ATOM 482 CA PRO A 30 13.032 -1.327 0.018 1.00 1.09 C ATOM 483 C PRO A 30 13.056 -2.850 0.187 1.00 1.34 C ATOM 484 O PRO A 30 13.065 -3.592 -0.791 1.00 1.74 O ATOM 485 CB PRO A 30 13.037 -0.886 -1.454 1.00 1.33 C ATOM 486 CG PRO A 30 14.483 -0.489 -1.760 1.00 1.48 C ATOM 487 CD PRO A 30 15.158 -0.297 -0.400 1.00 1.29 C ATOM 0 HA PRO A 30 12.113 -0.996 0.501 1.00 1.09 H new ATOM 0 HB2 PRO A 30 12.706 -1.694 -2.106 1.00 1.33 H new ATOM 0 HB3 PRO A 30 12.358 -0.048 -1.615 1.00 1.33 H new ATOM 0 HG2 PRO A 30 14.986 -1.262 -2.341 1.00 1.48 H new ATOM 0 HG3 PRO A 30 14.521 0.428 -2.349 1.00 1.48 H new ATOM 0 HD2 PRO A 30 16.082 -0.873 -0.345 1.00 1.29 H new ATOM 0 HD3 PRO A 30 15.424 0.749 -0.247 1.00 1.29 H new ATOM 495 N MET A 31 13.056 -3.315 1.438 1.00 1.39 N ATOM 496 CA MET A 31 13.040 -4.727 1.775 1.00 1.63 C ATOM 497 C MET A 31 11.606 -5.139 2.093 1.00 1.83 C ATOM 498 O MET A 31 11.116 -6.135 1.565 1.00 2.18 O ATOM 499 CB MET A 31 14.023 -4.991 2.928 1.00 1.77 C ATOM 500 CG MET A 31 14.483 -6.456 2.918 1.00 2.01 C ATOM 501 SD MET A 31 13.320 -7.639 3.635 1.00 3.66 S ATOM 502 CE MET A 31 13.795 -7.501 5.371 1.00 3.92 C ATOM 0 H MET A 31 13.067 -2.704 2.255 1.00 1.39 H new ATOM 0 HA MET A 31 13.374 -5.339 0.938 1.00 1.63 H new ATOM 0 HB2 MET A 31 14.886 -4.332 2.836 1.00 1.77 H new ATOM 0 HB3 MET A 31 13.546 -4.760 3.880 1.00 1.77 H new ATOM 0 HG2 MET A 31 14.684 -6.749 1.887 1.00 2.01 H new ATOM 0 HG3 MET A 31 15.427 -6.526 3.459 1.00 2.01 H new ATOM 0 HE1 MET A 31 13.176 -8.168 5.972 1.00 3.92 H new ATOM 0 HE2 MET A 31 14.843 -7.778 5.485 1.00 3.92 H new ATOM 0 HE3 MET A 31 13.653 -6.474 5.707 1.00 3.92 H new ATOM 512 N VAL A 32 10.922 -4.347 2.927 1.00 1.79 N ATOM 513 CA VAL A 32 9.555 -4.615 3.344 1.00 2.13 C ATOM 514 C VAL A 32 8.647 -3.472 2.883 1.00 1.81 C ATOM 515 O VAL A 32 8.954 -2.308 3.151 1.00 1.47 O ATOM 516 CB VAL A 32 9.487 -4.794 4.872 1.00 2.56 C ATOM 517 CG1 VAL A 32 8.084 -5.246 5.301 1.00 3.06 C ATOM 518 CG2 VAL A 32 10.502 -5.847 5.331 1.00 2.85 C ATOM 0 H VAL A 32 11.312 -3.496 3.331 1.00 1.79 H new ATOM 0 HA VAL A 32 9.211 -5.541 2.884 1.00 2.13 H new ATOM 0 HB VAL A 32 9.718 -3.833 5.331 1.00 2.56 H new ATOM 0 HG11 VAL A 32 8.056 -5.367 6.384 1.00 3.06 H new ATOM 0 HG12 VAL A 32 7.352 -4.496 5.001 1.00 3.06 H new ATOM 0 HG13 VAL A 32 7.846 -6.196 4.823 1.00 3.06 H new ATOM 0 HG21 VAL A 32 10.442 -5.963 6.413 1.00 2.85 H new ATOM 0 HG22 VAL A 32 10.279 -6.800 4.851 1.00 2.85 H new ATOM 0 HG23 VAL A 32 11.507 -5.528 5.055 1.00 2.85 H new ATOM 528 N PRO A 33 7.513 -3.774 2.232 1.00 2.01 N ATOM 529 CA PRO A 33 6.403 -2.849 2.166 1.00 1.85 C ATOM 530 C PRO A 33 5.835 -2.740 3.582 1.00 1.81 C ATOM 531 O PRO A 33 4.908 -3.462 3.942 1.00 2.39 O ATOM 532 CB PRO A 33 5.420 -3.440 1.152 1.00 2.26 C ATOM 533 CG PRO A 33 5.770 -4.929 1.057 1.00 2.65 C ATOM 534 CD PRO A 33 7.143 -5.079 1.712 1.00 2.48 C ATOM 0 HA PRO A 33 6.663 -1.842 1.840 1.00 1.85 H new ATOM 0 HB2 PRO A 33 4.389 -3.300 1.478 1.00 2.26 H new ATOM 0 HB3 PRO A 33 5.517 -2.952 0.182 1.00 2.26 H new ATOM 0 HG2 PRO A 33 5.025 -5.539 1.568 1.00 2.65 H new ATOM 0 HG3 PRO A 33 5.794 -5.259 0.018 1.00 2.65 H new ATOM 0 HD2 PRO A 33 7.109 -5.817 2.513 1.00 2.48 H new ATOM 0 HD3 PRO A 33 7.879 -5.428 0.988 1.00 2.48 H new ATOM 542 N VAL A 34 6.377 -1.812 4.376 1.00 1.38 N ATOM 543 CA VAL A 34 6.088 -1.718 5.801 1.00 1.62 C ATOM 544 C VAL A 34 4.791 -0.957 6.092 1.00 1.31 C ATOM 545 O VAL A 34 4.151 -1.228 7.107 1.00 1.50 O ATOM 546 CB VAL A 34 7.303 -1.147 6.543 1.00 2.01 C ATOM 547 CG1 VAL A 34 7.399 0.372 6.376 1.00 1.92 C ATOM 548 CG2 VAL A 34 7.265 -1.529 8.027 1.00 2.82 C ATOM 0 H VAL A 34 7.031 -1.104 4.042 1.00 1.38 H new ATOM 0 HA VAL A 34 5.908 -2.724 6.181 1.00 1.62 H new ATOM 0 HB VAL A 34 8.196 -1.586 6.098 1.00 2.01 H new ATOM 0 HG11 VAL A 34 8.271 0.743 6.915 1.00 1.92 H new ATOM 0 HG12 VAL A 34 7.495 0.616 5.318 1.00 1.92 H new ATOM 0 HG13 VAL A 34 6.499 0.840 6.776 1.00 1.92 H new ATOM 0 HG21 VAL A 34 8.137 -1.113 8.532 1.00 2.82 H new ATOM 0 HG22 VAL A 34 6.358 -1.132 8.482 1.00 2.82 H new ATOM 0 HG23 VAL A 34 7.274 -2.615 8.124 1.00 2.82 H new ATOM 558 N LYS A 35 4.343 -0.087 5.185 1.00 1.16 N ATOM 559 CA LYS A 35 2.972 0.378 5.101 1.00 1.40 C ATOM 560 C LYS A 35 2.417 -0.067 3.744 1.00 1.71 C ATOM 561 O LYS A 35 3.128 -0.077 2.735 1.00 2.85 O ATOM 562 CB LYS A 35 2.920 1.890 5.339 1.00 1.34 C ATOM 563 CG LYS A 35 3.482 2.276 6.713 1.00 1.87 C ATOM 564 CD LYS A 35 2.627 1.658 7.822 1.00 1.63 C ATOM 565 CE LYS A 35 2.917 2.324 9.173 1.00 1.85 C ATOM 566 NZ LYS A 35 2.137 1.711 10.269 1.00 2.73 N ATOM 0 H LYS A 35 4.947 0.321 4.472 1.00 1.16 H new ATOM 0 HA LYS A 35 2.339 -0.055 5.876 1.00 1.40 H new ATOM 0 HB2 LYS A 35 3.487 2.399 4.560 1.00 1.34 H new ATOM 0 HB3 LYS A 35 1.889 2.234 5.260 1.00 1.34 H new ATOM 0 HG2 LYS A 35 4.512 1.932 6.803 1.00 1.87 H new ATOM 0 HG3 LYS A 35 3.498 3.361 6.817 1.00 1.87 H new ATOM 0 HD2 LYS A 35 1.571 1.769 7.577 1.00 1.63 H new ATOM 0 HD3 LYS A 35 2.828 0.589 7.889 1.00 1.63 H new ATOM 0 HE2 LYS A 35 3.981 2.244 9.396 1.00 1.85 H new ATOM 0 HE3 LYS A 35 2.683 3.387 9.111 1.00 1.85 H new ATOM 0 HZ1 LYS A 35 2.362 2.189 11.165 1.00 2.73 H new ATOM 0 HZ2 LYS A 35 1.121 1.809 10.069 1.00 2.73 H new ATOM 0 HZ3 LYS A 35 2.379 0.702 10.345 1.00 2.73 H new ATOM 580 N ARG A 36 1.176 -0.555 3.768 1.00 1.27 N ATOM 581 CA ARG A 36 0.679 -1.544 2.829 1.00 1.31 C ATOM 582 C ARG A 36 -0.788 -1.785 3.170 1.00 1.59 C ATOM 583 O ARG A 36 -1.097 -2.483 4.138 1.00 2.28 O ATOM 584 CB ARG A 36 1.477 -2.847 2.994 1.00 1.39 C ATOM 585 CG ARG A 36 1.164 -3.837 1.868 1.00 1.78 C ATOM 586 CD ARG A 36 1.525 -5.259 2.292 1.00 2.05 C ATOM 587 NE ARG A 36 1.444 -6.204 1.170 1.00 2.23 N ATOM 588 CZ ARG A 36 1.825 -7.489 1.216 1.00 2.91 C ATOM 589 NH1 ARG A 36 2.107 -8.087 2.377 1.00 4.11 N ATOM 590 NH2 ARG A 36 1.898 -8.167 0.072 1.00 3.19 N ATOM 0 H ARG A 36 0.481 -0.264 4.456 1.00 1.27 H new ATOM 0 HA ARG A 36 0.784 -1.202 1.799 1.00 1.31 H new ATOM 0 HB2 ARG A 36 2.544 -2.624 2.999 1.00 1.39 H new ATOM 0 HB3 ARG A 36 1.241 -3.301 3.956 1.00 1.39 H new ATOM 0 HG2 ARG A 36 0.105 -3.785 1.613 1.00 1.78 H new ATOM 0 HG3 ARG A 36 1.721 -3.566 0.971 1.00 1.78 H new ATOM 0 HD2 ARG A 36 2.534 -5.270 2.703 1.00 2.05 H new ATOM 0 HD3 ARG A 36 0.853 -5.582 3.087 1.00 2.05 H new ATOM 0 HE ARG A 36 1.069 -5.856 0.288 1.00 2.23 H new ATOM 0 HH11 ARG A 36 2.034 -7.565 3.250 1.00 4.11 H new ATOM 0 HH12 ARG A 36 2.395 -9.065 2.390 1.00 4.11 H new ATOM 0 HH21 ARG A 36 1.667 -7.707 -0.809 1.00 3.19 H new ATOM 0 HH22 ARG A 36 2.185 -9.146 0.077 1.00 3.19 H new ATOM 604 N GLY A 37 -1.698 -1.175 2.421 1.00 1.14 N ATOM 605 CA GLY A 37 -3.111 -1.303 2.693 1.00 1.26 C ATOM 606 C GLY A 37 -3.871 -0.391 1.748 1.00 0.81 C ATOM 607 O GLY A 37 -3.384 -0.084 0.657 1.00 0.72 O ATOM 0 H GLY A 37 -1.474 -0.586 1.619 1.00 1.14 H new ATOM 0 HA2 GLY A 37 -3.430 -2.337 2.559 1.00 1.26 H new ATOM 0 HA3 GLY A 37 -3.323 -1.036 3.728 1.00 1.26 H new ATOM 611 N CYS A 38 -5.055 0.037 2.184 1.00 0.67 N ATOM 612 CA CYS A 38 -5.981 0.802 1.368 1.00 0.49 C ATOM 613 C CYS A 38 -5.837 2.278 1.726 1.00 0.51 C ATOM 614 O CYS A 38 -5.579 2.594 2.889 1.00 0.67 O ATOM 615 CB CYS A 38 -7.423 0.357 1.648 1.00 0.46 C ATOM 616 SG CYS A 38 -7.750 -1.423 1.749 1.00 0.95 S ATOM 0 H CYS A 38 -5.397 -0.143 3.128 1.00 0.67 H new ATOM 0 HA CYS A 38 -5.758 0.640 0.314 1.00 0.49 H new ATOM 0 HB2 CYS A 38 -7.737 0.810 2.588 1.00 0.46 H new ATOM 0 HB3 CYS A 38 -8.060 0.771 0.866 1.00 0.46 H new ATOM 621 N ILE A 39 -6.045 3.183 0.769 1.00 0.41 N ATOM 622 CA ILE A 39 -6.031 4.617 1.020 1.00 0.48 C ATOM 623 C ILE A 39 -7.088 5.276 0.134 1.00 0.51 C ATOM 624 O ILE A 39 -7.679 4.610 -0.717 1.00 0.49 O ATOM 625 CB ILE A 39 -4.601 5.147 0.809 1.00 0.41 C ATOM 626 CG1 ILE A 39 -4.413 6.578 1.341 1.00 0.56 C ATOM 627 CG2 ILE A 39 -4.168 5.039 -0.654 1.00 0.27 C ATOM 628 CD1 ILE A 39 -2.935 6.954 1.478 1.00 0.57 C ATOM 0 H ILE A 39 -6.228 2.937 -0.204 1.00 0.41 H new ATOM 0 HA ILE A 39 -6.295 4.860 2.049 1.00 0.48 H new ATOM 0 HB ILE A 39 -3.948 4.504 1.400 1.00 0.41 H new ATOM 0 HG12 ILE A 39 -4.904 7.281 0.669 1.00 0.56 H new ATOM 0 HG13 ILE A 39 -4.901 6.670 2.311 1.00 0.56 H new ATOM 0 HG21 ILE A 39 -3.154 5.423 -0.763 1.00 0.27 H new ATOM 0 HG22 ILE A 39 -4.196 3.995 -0.966 1.00 0.27 H new ATOM 0 HG23 ILE A 39 -4.845 5.622 -1.278 1.00 0.27 H new ATOM 0 HD11 ILE A 39 -2.852 7.973 1.857 1.00 0.57 H new ATOM 0 HD12 ILE A 39 -2.448 6.268 2.171 1.00 0.57 H new ATOM 0 HD13 ILE A 39 -2.451 6.889 0.503 1.00 0.57 H new ATOM 640 N ASP A 40 -7.359 6.559 0.374 1.00 0.59 N ATOM 641 CA ASP A 40 -8.300 7.367 -0.383 1.00 0.66 C ATOM 642 C ASP A 40 -7.688 7.705 -1.736 1.00 0.62 C ATOM 643 O ASP A 40 -8.204 7.311 -2.779 1.00 0.65 O ATOM 644 CB ASP A 40 -8.640 8.650 0.400 1.00 0.78 C ATOM 645 CG ASP A 40 -9.201 8.365 1.786 1.00 2.41 C ATOM 646 OD1 ASP A 40 -8.480 7.693 2.558 1.00 3.76 O ATOM 647 OD2 ASP A 40 -10.327 8.795 2.095 1.00 3.24 O ATOM 0 H ASP A 40 -6.910 7.078 1.129 1.00 0.59 H new ATOM 0 HA ASP A 40 -9.224 6.811 -0.540 1.00 0.66 H new ATOM 0 HB2 ASP A 40 -7.742 9.261 0.495 1.00 0.78 H new ATOM 0 HB3 ASP A 40 -9.364 9.235 -0.167 1.00 0.78 H new ATOM 652 N VAL A 41 -6.588 8.456 -1.698 1.00 0.60 N ATOM 653 CA VAL A 41 -5.920 9.014 -2.859 1.00 0.62 C ATOM 654 C VAL A 41 -4.458 8.593 -2.817 1.00 0.51 C ATOM 655 O VAL A 41 -3.931 8.264 -1.758 1.00 0.44 O ATOM 656 CB VAL A 41 -6.085 10.544 -2.889 1.00 0.83 C ATOM 657 CG1 VAL A 41 -5.806 11.175 -1.517 1.00 0.89 C ATOM 658 CG2 VAL A 41 -5.211 11.193 -3.976 1.00 0.91 C ATOM 0 H VAL A 41 -6.125 8.698 -0.822 1.00 0.60 H new ATOM 0 HA VAL A 41 -6.367 8.635 -3.778 1.00 0.62 H new ATOM 0 HB VAL A 41 -7.127 10.740 -3.140 1.00 0.83 H new ATOM 0 HG11 VAL A 41 -5.933 12.256 -1.581 1.00 0.89 H new ATOM 0 HG12 VAL A 41 -6.502 10.770 -0.782 1.00 0.89 H new ATOM 0 HG13 VAL A 41 -4.784 10.947 -1.213 1.00 0.89 H new ATOM 0 HG21 VAL A 41 -5.357 12.273 -3.964 1.00 0.91 H new ATOM 0 HG22 VAL A 41 -4.162 10.966 -3.783 1.00 0.91 H new ATOM 0 HG23 VAL A 41 -5.493 10.800 -4.953 1.00 0.91 H new ATOM 668 N CYS A 42 -3.820 8.622 -3.985 1.00 0.56 N ATOM 669 CA CYS A 42 -2.409 8.342 -4.185 1.00 0.52 C ATOM 670 C CYS A 42 -1.534 9.036 -3.132 1.00 0.47 C ATOM 671 O CYS A 42 -1.448 10.264 -3.138 1.00 0.56 O ATOM 672 CB CYS A 42 -2.011 8.835 -5.584 1.00 0.69 C ATOM 673 SG CYS A 42 -0.625 8.009 -6.423 1.00 0.81 S ATOM 0 H CYS A 42 -4.299 8.853 -4.855 1.00 0.56 H new ATOM 0 HA CYS A 42 -2.251 7.268 -4.088 1.00 0.52 H new ATOM 0 HB2 CYS A 42 -2.887 8.753 -6.228 1.00 0.69 H new ATOM 0 HB3 CYS A 42 -1.770 9.895 -5.508 1.00 0.69 H new ATOM 678 N PRO A 43 -0.859 8.294 -2.242 1.00 0.41 N ATOM 679 CA PRO A 43 0.238 8.847 -1.476 1.00 0.50 C ATOM 680 C PRO A 43 1.402 9.116 -2.434 1.00 0.60 C ATOM 681 O PRO A 43 1.519 8.450 -3.464 1.00 0.70 O ATOM 682 CB PRO A 43 0.572 7.809 -0.407 1.00 0.53 C ATOM 683 CG PRO A 43 -0.049 6.495 -0.894 1.00 0.45 C ATOM 684 CD PRO A 43 -1.040 6.880 -1.987 1.00 0.37 C ATOM 0 HA PRO A 43 0.002 9.794 -0.990 1.00 0.50 H new ATOM 0 HB2 PRO A 43 1.650 7.709 -0.282 1.00 0.53 H new ATOM 0 HB3 PRO A 43 0.164 8.099 0.561 1.00 0.53 H new ATOM 0 HG2 PRO A 43 0.716 5.821 -1.280 1.00 0.45 H new ATOM 0 HG3 PRO A 43 -0.550 5.974 -0.078 1.00 0.45 H new ATOM 0 HD2 PRO A 43 -0.862 6.299 -2.892 1.00 0.37 H new ATOM 0 HD3 PRO A 43 -2.062 6.673 -1.671 1.00 0.37 H new ATOM 692 N LYS A 44 2.235 10.116 -2.128 1.00 0.74 N ATOM 693 CA LYS A 44 3.240 10.614 -3.059 1.00 0.84 C ATOM 694 C LYS A 44 4.630 10.223 -2.568 1.00 0.79 C ATOM 695 O LYS A 44 4.909 10.277 -1.372 1.00 0.80 O ATOM 696 CB LYS A 44 3.083 12.134 -3.246 1.00 1.06 C ATOM 697 CG LYS A 44 2.406 12.433 -4.591 1.00 1.50 C ATOM 698 CD LYS A 44 2.114 13.934 -4.736 1.00 2.45 C ATOM 699 CE LYS A 44 1.303 14.248 -6.002 1.00 2.99 C ATOM 700 NZ LYS A 44 2.045 13.928 -7.239 1.00 3.67 N ATOM 0 H LYS A 44 2.228 10.599 -1.229 1.00 0.74 H new ATOM 0 HA LYS A 44 3.100 10.159 -4.040 1.00 0.84 H new ATOM 0 HB2 LYS A 44 2.490 12.549 -2.431 1.00 1.06 H new ATOM 0 HB3 LYS A 44 4.060 12.616 -3.207 1.00 1.06 H new ATOM 0 HG2 LYS A 44 3.048 12.103 -5.407 1.00 1.50 H new ATOM 0 HG3 LYS A 44 1.477 11.869 -4.668 1.00 1.50 H new ATOM 0 HD2 LYS A 44 1.566 14.282 -3.860 1.00 2.45 H new ATOM 0 HD3 LYS A 44 3.054 14.484 -4.763 1.00 2.45 H new ATOM 0 HE2 LYS A 44 0.372 13.682 -5.983 1.00 2.99 H new ATOM 0 HE3 LYS A 44 1.034 15.304 -6.006 1.00 2.99 H new ATOM 0 HZ1 LYS A 44 1.457 14.157 -8.066 1.00 3.67 H new ATOM 0 HZ2 LYS A 44 2.922 14.487 -7.272 1.00 3.67 H new ATOM 0 HZ3 LYS A 44 2.279 12.915 -7.251 1.00 3.67 H new ATOM 714 N SER A 45 5.491 9.810 -3.502 1.00 0.80 N ATOM 715 CA SER A 45 6.851 9.399 -3.201 1.00 0.79 C ATOM 716 C SER A 45 7.678 10.587 -2.717 1.00 0.82 C ATOM 717 O SER A 45 7.351 11.739 -2.995 1.00 1.03 O ATOM 718 CB SER A 45 7.478 8.746 -4.435 1.00 0.87 C ATOM 719 OG SER A 45 6.844 7.501 -4.652 1.00 1.24 O ATOM 0 H SER A 45 5.255 9.754 -4.493 1.00 0.80 H new ATOM 0 HA SER A 45 6.834 8.665 -2.395 1.00 0.79 H new ATOM 0 HB2 SER A 45 7.358 9.389 -5.307 1.00 0.87 H new ATOM 0 HB3 SER A 45 8.549 8.606 -4.287 1.00 0.87 H new ATOM 0 HG SER A 45 7.233 7.069 -5.441 1.00 1.24 H new ATOM 725 N SER A 46 8.757 10.289 -1.993 1.00 0.80 N ATOM 726 CA SER A 46 9.635 11.267 -1.381 1.00 0.90 C ATOM 727 C SER A 46 11.081 10.786 -1.493 1.00 0.88 C ATOM 728 O SER A 46 11.370 9.800 -2.172 1.00 0.84 O ATOM 729 CB SER A 46 9.229 11.429 0.086 1.00 0.97 C ATOM 730 OG SER A 46 9.531 10.232 0.779 1.00 0.90 O ATOM 0 H SER A 46 9.047 9.327 -1.815 1.00 0.80 H new ATOM 0 HA SER A 46 9.553 12.230 -1.885 1.00 0.90 H new ATOM 0 HB2 SER A 46 9.761 12.269 0.534 1.00 0.97 H new ATOM 0 HB3 SER A 46 8.164 11.650 0.161 1.00 0.97 H new ATOM 0 HG SER A 46 9.439 9.469 0.170 1.00 0.90 H new ATOM 736 N LEU A 47 11.995 11.497 -0.830 1.00 1.07 N ATOM 737 CA LEU A 47 13.413 11.291 -1.064 1.00 1.12 C ATOM 738 C LEU A 47 13.800 10.007 -0.359 1.00 0.83 C ATOM 739 O LEU A 47 14.570 9.195 -0.875 1.00 0.87 O ATOM 740 CB LEU A 47 14.174 12.535 -0.585 1.00 1.49 C ATOM 741 CG LEU A 47 15.659 12.345 -0.239 1.00 1.55 C ATOM 742 CD1 LEU A 47 15.946 11.535 1.018 1.00 1.37 C ATOM 743 CD2 LEU A 47 16.421 11.810 -1.473 1.00 1.62 C ATOM 0 H LEU A 47 11.776 12.211 -0.136 1.00 1.07 H new ATOM 0 HA LEU A 47 13.666 11.173 -2.118 1.00 1.12 H new ATOM 0 HB2 LEU A 47 14.100 13.298 -1.360 1.00 1.49 H new ATOM 0 HB3 LEU A 47 13.666 12.926 0.297 1.00 1.49 H new ATOM 0 HG LEU A 47 16.033 13.335 0.021 1.00 1.55 H new ATOM 0 HD11 LEU A 47 17.023 11.464 1.167 1.00 1.37 H new ATOM 0 HD12 LEU A 47 15.493 12.026 1.879 1.00 1.37 H new ATOM 0 HD13 LEU A 47 15.528 10.534 0.909 1.00 1.37 H new ATOM 0 HD21 LEU A 47 17.473 11.677 -1.222 1.00 1.62 H new ATOM 0 HD22 LEU A 47 15.997 10.853 -1.776 1.00 1.62 H new ATOM 0 HD23 LEU A 47 16.331 12.522 -2.293 1.00 1.62 H new ATOM 755 N LEU A 48 13.261 9.865 0.847 1.00 0.83 N ATOM 756 CA LEU A 48 13.613 8.824 1.780 1.00 0.87 C ATOM 757 C LEU A 48 12.668 7.629 1.636 1.00 0.77 C ATOM 758 O LEU A 48 13.073 6.489 1.870 1.00 0.89 O ATOM 759 CB LEU A 48 13.647 9.411 3.199 1.00 1.20 C ATOM 760 CG LEU A 48 12.337 10.083 3.660 1.00 1.70 C ATOM 761 CD1 LEU A 48 12.045 9.664 5.104 1.00 2.24 C ATOM 762 CD2 LEU A 48 12.414 11.617 3.593 1.00 2.20 C ATOM 0 H LEU A 48 12.545 10.497 1.205 1.00 0.83 H new ATOM 0 HA LEU A 48 14.610 8.440 1.563 1.00 0.87 H new ATOM 0 HB2 LEU A 48 13.894 8.614 3.900 1.00 1.20 H new ATOM 0 HB3 LEU A 48 14.452 10.144 3.253 1.00 1.20 H new ATOM 0 HG LEU A 48 11.543 9.759 2.987 1.00 1.70 H new ATOM 0 HD11 LEU A 48 11.120 10.134 5.439 1.00 2.24 H new ATOM 0 HD12 LEU A 48 11.940 8.580 5.154 1.00 2.24 H new ATOM 0 HD13 LEU A 48 12.866 9.979 5.747 1.00 2.24 H new ATOM 0 HD21 LEU A 48 11.468 12.044 3.927 1.00 2.20 H new ATOM 0 HD22 LEU A 48 13.219 11.969 4.238 1.00 2.20 H new ATOM 0 HD23 LEU A 48 12.609 11.927 2.566 1.00 2.20 H new ATOM 774 N ILE A 49 11.415 7.874 1.237 1.00 0.66 N ATOM 775 CA ILE A 49 10.379 6.855 1.159 1.00 0.61 C ATOM 776 C ILE A 49 9.790 6.855 -0.242 1.00 0.55 C ATOM 777 O ILE A 49 9.431 7.915 -0.756 1.00 0.71 O ATOM 778 CB ILE A 49 9.310 7.134 2.222 1.00 0.82 C ATOM 779 CG1 ILE A 49 9.871 6.796 3.612 1.00 1.26 C ATOM 780 CG2 ILE A 49 8.032 6.335 1.939 1.00 0.82 C ATOM 781 CD1 ILE A 49 9.094 7.505 4.723 1.00 1.67 C ATOM 0 H ILE A 49 11.094 8.801 0.957 1.00 0.66 H new ATOM 0 HA ILE A 49 10.796 5.867 1.355 1.00 0.61 H new ATOM 0 HB ILE A 49 9.048 8.192 2.191 1.00 0.82 H new ATOM 0 HG12 ILE A 49 9.829 5.718 3.769 1.00 1.26 H new ATOM 0 HG13 ILE A 49 10.921 7.085 3.661 1.00 1.26 H new ATOM 0 HG21 ILE A 49 7.290 6.551 2.708 1.00 0.82 H new ATOM 0 HG22 ILE A 49 7.636 6.616 0.963 1.00 0.82 H new ATOM 0 HG23 ILE A 49 8.260 5.269 1.945 1.00 0.82 H new ATOM 0 HD11 ILE A 49 9.520 7.241 5.691 1.00 1.67 H new ATOM 0 HD12 ILE A 49 9.158 8.584 4.580 1.00 1.67 H new ATOM 0 HD13 ILE A 49 8.049 7.196 4.690 1.00 1.67 H new ATOM 793 N LYS A 50 9.658 5.668 -0.834 1.00 0.61 N ATOM 794 CA LYS A 50 8.993 5.477 -2.104 1.00 0.67 C ATOM 795 C LYS A 50 7.551 5.067 -1.824 1.00 0.61 C ATOM 796 O LYS A 50 7.266 4.369 -0.853 1.00 0.76 O ATOM 797 CB LYS A 50 9.768 4.433 -2.924 1.00 0.88 C ATOM 798 CG LYS A 50 8.895 3.741 -3.979 1.00 1.04 C ATOM 799 CD LYS A 50 9.761 2.889 -4.907 1.00 1.43 C ATOM 800 CE LYS A 50 8.862 2.194 -5.937 1.00 2.29 C ATOM 801 NZ LYS A 50 9.640 1.349 -6.865 1.00 2.93 N ATOM 0 H LYS A 50 10.019 4.804 -0.430 1.00 0.61 H new ATOM 0 HA LYS A 50 8.972 6.392 -2.696 1.00 0.67 H new ATOM 0 HB2 LYS A 50 10.611 4.917 -3.417 1.00 0.88 H new ATOM 0 HB3 LYS A 50 10.181 3.682 -2.251 1.00 0.88 H new ATOM 0 HG2 LYS A 50 8.149 3.115 -3.490 1.00 1.04 H new ATOM 0 HG3 LYS A 50 8.353 4.488 -4.560 1.00 1.04 H new ATOM 0 HD2 LYS A 50 10.498 3.514 -5.412 1.00 1.43 H new ATOM 0 HD3 LYS A 50 10.314 2.148 -4.330 1.00 1.43 H new ATOM 0 HE2 LYS A 50 8.124 1.581 -5.420 1.00 2.29 H new ATOM 0 HE3 LYS A 50 8.312 2.945 -6.504 1.00 2.29 H new ATOM 0 HZ1 LYS A 50 8.996 0.897 -7.545 1.00 2.93 H new ATOM 0 HZ2 LYS A 50 10.327 1.938 -7.377 1.00 2.93 H new ATOM 0 HZ3 LYS A 50 10.145 0.616 -6.327 1.00 2.93 H new ATOM 815 N TYR A 51 6.648 5.481 -2.709 1.00 0.71 N ATOM 816 CA TYR A 51 5.272 5.042 -2.740 1.00 0.63 C ATOM 817 C TYR A 51 4.944 4.535 -4.139 1.00 0.70 C ATOM 818 O TYR A 51 5.547 4.964 -5.124 1.00 0.83 O ATOM 819 CB TYR A 51 4.369 6.217 -2.368 1.00 0.69 C ATOM 820 CG TYR A 51 4.110 6.318 -0.884 1.00 0.59 C ATOM 821 CD1 TYR A 51 3.187 5.441 -0.290 1.00 1.96 C ATOM 822 CD2 TYR A 51 4.776 7.275 -0.097 1.00 1.78 C ATOM 823 CE1 TYR A 51 2.832 5.611 1.058 1.00 2.19 C ATOM 824 CE2 TYR A 51 4.452 7.412 1.263 1.00 1.67 C ATOM 825 CZ TYR A 51 3.454 6.602 1.830 1.00 0.96 C ATOM 826 OH TYR A 51 3.104 6.751 3.137 1.00 1.26 O ATOM 0 H TYR A 51 6.870 6.153 -3.444 1.00 0.71 H new ATOM 0 HA TYR A 51 5.112 4.234 -2.027 1.00 0.63 H new ATOM 0 HB2 TYR A 51 4.827 7.143 -2.715 1.00 0.69 H new ATOM 0 HB3 TYR A 51 3.418 6.116 -2.891 1.00 0.69 H new ATOM 0 HD1 TYR A 51 2.752 4.639 -0.868 1.00 1.96 H new ATOM 0 HD2 TYR A 51 5.536 7.904 -0.538 1.00 1.78 H new ATOM 0 HE1 TYR A 51 2.078 4.977 1.501 1.00 2.19 H new ATOM 0 HE2 TYR A 51 4.969 8.139 1.872 1.00 1.67 H new ATOM 0 HH TYR A 51 3.671 6.178 3.695 1.00 1.26 H new ATOM 836 N MET A 52 3.970 3.631 -4.216 1.00 0.70 N ATOM 837 CA MET A 52 3.216 3.343 -5.423 1.00 0.79 C ATOM 838 C MET A 52 1.738 3.269 -5.054 1.00 0.78 C ATOM 839 O MET A 52 1.414 3.030 -3.888 1.00 1.05 O ATOM 840 CB MET A 52 3.684 2.022 -6.037 1.00 0.98 C ATOM 841 CG MET A 52 4.896 2.239 -6.940 1.00 1.86 C ATOM 842 SD MET A 52 5.492 0.713 -7.697 1.00 2.31 S ATOM 843 CE MET A 52 6.465 1.396 -9.053 1.00 3.80 C ATOM 0 H MET A 52 3.680 3.067 -3.417 1.00 0.70 H new ATOM 0 HA MET A 52 3.374 4.128 -6.162 1.00 0.79 H new ATOM 0 HB2 MET A 52 3.938 1.318 -5.245 1.00 0.98 H new ATOM 0 HB3 MET A 52 2.872 1.576 -6.612 1.00 0.98 H new ATOM 0 HG2 MET A 52 4.635 2.950 -7.724 1.00 1.86 H new ATOM 0 HG3 MET A 52 5.701 2.688 -6.358 1.00 1.86 H new ATOM 0 HE1 MET A 52 6.908 0.583 -9.628 1.00 3.80 H new ATOM 0 HE2 MET A 52 5.820 1.989 -9.701 1.00 3.80 H new ATOM 0 HE3 MET A 52 7.256 2.029 -8.651 1.00 3.80 H new ATOM 853 N CYS A 53 0.876 3.478 -6.056 1.00 0.68 N ATOM 854 CA CYS A 53 -0.579 3.490 -5.961 1.00 0.67 C ATOM 855 C CYS A 53 -1.117 2.636 -7.108 1.00 0.78 C ATOM 856 O CYS A 53 -0.471 2.535 -8.150 1.00 0.91 O ATOM 857 CB CYS A 53 -1.134 4.916 -6.135 1.00 0.65 C ATOM 858 SG CYS A 53 -0.140 6.248 -5.413 1.00 0.64 S ATOM 0 H CYS A 53 1.199 3.653 -7.007 1.00 0.68 H new ATOM 0 HA CYS A 53 -0.879 3.112 -4.984 1.00 0.67 H new ATOM 0 HB2 CYS A 53 -1.249 5.112 -7.201 1.00 0.65 H new ATOM 0 HB3 CYS A 53 -2.130 4.953 -5.695 1.00 0.65 H new ATOM 863 N CYS A 54 -2.303 2.061 -6.936 1.00 0.75 N ATOM 864 CA CYS A 54 -2.958 1.158 -7.877 1.00 0.79 C ATOM 865 C CYS A 54 -4.436 1.044 -7.451 1.00 0.67 C ATOM 866 O CYS A 54 -4.735 1.267 -6.274 1.00 0.50 O ATOM 867 CB CYS A 54 -2.210 -0.218 -8.004 1.00 0.87 C ATOM 868 SG CYS A 54 -1.799 -1.232 -6.539 1.00 0.81 S ATOM 0 H CYS A 54 -2.860 2.219 -6.097 1.00 0.75 H new ATOM 0 HA CYS A 54 -2.918 1.557 -8.890 1.00 0.79 H new ATOM 0 HB2 CYS A 54 -2.812 -0.844 -8.662 1.00 0.87 H new ATOM 0 HB3 CYS A 54 -1.272 -0.020 -8.523 1.00 0.87 H new ATOM 873 N ASN A 55 -5.221 0.290 -8.234 1.00 0.68 N ATOM 874 CA ASN A 55 -6.536 -0.210 -7.802 1.00 0.55 C ATOM 875 C ASN A 55 -7.003 -1.540 -8.449 1.00 0.57 C ATOM 876 O ASN A 55 -7.788 -1.623 -9.382 1.00 0.68 O ATOM 877 CB ASN A 55 -7.538 0.879 -8.078 1.00 0.66 C ATOM 878 CG ASN A 55 -7.340 1.392 -9.498 1.00 0.84 C ATOM 879 OD1 ASN A 55 -6.572 2.321 -9.728 1.00 1.76 O ATOM 880 ND2 ASN A 55 -7.958 0.740 -10.470 1.00 1.69 N ATOM 0 H ASN A 55 -4.965 0.010 -9.181 1.00 0.68 H new ATOM 0 HA ASN A 55 -6.449 -0.454 -6.743 1.00 0.55 H new ATOM 0 HB2 ASN A 55 -8.551 0.497 -7.954 1.00 0.66 H new ATOM 0 HB3 ASN A 55 -7.415 1.693 -7.364 1.00 0.66 H new ATOM 0 HD21 ASN A 55 -7.801 1.006 -11.442 1.00 1.69 H new ATOM 0 HD22 ASN A 55 -8.591 -0.028 -10.247 1.00 1.69 H new ATOM 887 N THR A 56 -6.575 -2.641 -7.765 1.00 0.51 N ATOM 888 CA THR A 56 -6.870 -4.050 -8.074 1.00 0.59 C ATOM 889 C THR A 56 -6.787 -5.013 -6.861 1.00 0.55 C ATOM 890 O THR A 56 -6.042 -4.777 -5.908 1.00 0.49 O ATOM 891 CB THR A 56 -5.949 -4.533 -9.210 1.00 0.74 C ATOM 892 OG1 THR A 56 -4.678 -3.916 -9.123 1.00 0.79 O ATOM 893 CG2 THR A 56 -6.548 -4.177 -10.568 1.00 0.90 C ATOM 0 H THR A 56 -5.983 -2.551 -6.939 1.00 0.51 H new ATOM 0 HA THR A 56 -7.914 -4.078 -8.386 1.00 0.59 H new ATOM 0 HB THR A 56 -5.847 -5.614 -9.110 1.00 0.74 H new ATOM 0 HG1 THR A 56 -4.108 -4.237 -9.852 1.00 0.79 H new ATOM 0 HG21 THR A 56 -5.885 -4.525 -11.360 1.00 0.90 H new ATOM 0 HG22 THR A 56 -7.522 -4.656 -10.673 1.00 0.90 H new ATOM 0 HG23 THR A 56 -6.665 -3.096 -10.642 1.00 0.90 H new ATOM 901 N ASN A 57 -7.576 -6.104 -6.901 1.00 0.65 N ATOM 902 CA ASN A 57 -7.706 -7.089 -5.823 1.00 0.68 C ATOM 903 C ASN A 57 -6.351 -7.692 -5.480 1.00 0.68 C ATOM 904 O ASN A 57 -5.782 -8.400 -6.306 1.00 0.77 O ATOM 905 CB ASN A 57 -8.669 -8.223 -6.218 1.00 0.80 C ATOM 906 CG ASN A 57 -9.014 -9.082 -5.002 1.00 1.57 C ATOM 907 OD1 ASN A 57 -8.285 -9.993 -4.626 1.00 2.94 O ATOM 908 ND2 ASN A 57 -10.137 -8.785 -4.353 1.00 2.33 N ATOM 0 H ASN A 57 -8.155 -6.326 -7.711 1.00 0.65 H new ATOM 0 HA ASN A 57 -8.106 -6.567 -4.954 1.00 0.68 H new ATOM 0 HB2 ASN A 57 -9.580 -7.802 -6.643 1.00 0.80 H new ATOM 0 HB3 ASN A 57 -8.213 -8.842 -6.990 1.00 0.80 H new ATOM 0 HD21 ASN A 57 -10.405 -9.319 -3.526 1.00 2.33 H new ATOM 0 HD22 ASN A 57 -10.730 -8.023 -4.682 1.00 2.33 H new ATOM 915 N LYS A 58 -5.836 -7.413 -4.279 1.00 0.65 N ATOM 916 CA LYS A 58 -4.535 -7.902 -3.855 1.00 0.71 C ATOM 917 C LYS A 58 -3.454 -7.482 -4.854 1.00 0.79 C ATOM 918 O LYS A 58 -2.512 -8.232 -5.101 1.00 0.87 O ATOM 919 CB LYS A 58 -4.582 -9.423 -3.623 1.00 0.76 C ATOM 920 CG LYS A 58 -5.565 -9.758 -2.498 1.00 0.83 C ATOM 921 CD LYS A 58 -5.683 -11.278 -2.331 1.00 1.13 C ATOM 922 CE LYS A 58 -6.029 -11.644 -0.883 1.00 1.69 C ATOM 923 NZ LYS A 58 -4.841 -11.571 -0.005 1.00 2.38 N ATOM 0 H LYS A 58 -6.313 -6.843 -3.580 1.00 0.65 H new ATOM 0 HA LYS A 58 -4.271 -7.448 -2.900 1.00 0.71 H new ATOM 0 HB2 LYS A 58 -4.883 -9.929 -4.541 1.00 0.76 H new ATOM 0 HB3 LYS A 58 -3.588 -9.790 -3.368 1.00 0.76 H new ATOM 0 HG2 LYS A 58 -5.227 -9.308 -1.565 1.00 0.83 H new ATOM 0 HG3 LYS A 58 -6.543 -9.333 -2.722 1.00 0.83 H new ATOM 0 HD2 LYS A 58 -6.452 -11.663 -3.001 1.00 1.13 H new ATOM 0 HD3 LYS A 58 -4.744 -11.753 -2.616 1.00 1.13 H new ATOM 0 HE2 LYS A 58 -6.800 -10.969 -0.511 1.00 1.69 H new ATOM 0 HE3 LYS A 58 -6.445 -12.651 -0.851 1.00 1.69 H new ATOM 0 HZ1 LYS A 58 -5.146 -11.469 0.984 1.00 2.38 H new ATOM 0 HZ2 LYS A 58 -4.280 -12.441 -0.107 1.00 2.38 H new ATOM 0 HZ3 LYS A 58 -4.260 -10.751 -0.274 1.00 2.38 H new ATOM 937 N CYS A 59 -3.565 -6.253 -5.379 1.00 0.84 N ATOM 938 CA CYS A 59 -2.496 -5.625 -6.150 1.00 0.96 C ATOM 939 C CYS A 59 -1.176 -5.695 -5.380 1.00 0.97 C ATOM 940 O CYS A 59 -0.113 -5.907 -5.958 1.00 1.43 O ATOM 941 CB CYS A 59 -2.821 -4.144 -6.381 1.00 0.99 C ATOM 942 SG CYS A 59 -1.486 -3.206 -7.180 1.00 1.64 S ATOM 0 H CYS A 59 -4.398 -5.673 -5.278 1.00 0.84 H new ATOM 0 HA CYS A 59 -2.408 -6.153 -7.100 1.00 0.96 H new ATOM 0 HB2 CYS A 59 -3.719 -4.072 -6.995 1.00 0.99 H new ATOM 0 HB3 CYS A 59 -3.053 -3.680 -5.422 1.00 0.99 H new ATOM 947 N ASN A 60 -1.257 -5.471 -4.066 1.00 0.82 N ATOM 948 CA ASN A 60 -0.120 -5.255 -3.204 1.00 1.09 C ATOM 949 C ASN A 60 -0.442 -5.813 -1.828 1.00 1.54 C ATOM 950 O ASN A 60 0.390 -6.556 -1.299 1.00 2.29 O ATOM 951 CB ASN A 60 0.146 -3.754 -3.139 1.00 1.63 C ATOM 952 CG ASN A 60 0.802 -3.365 -1.824 1.00 1.98 C ATOM 953 OD1 ASN A 60 1.971 -3.667 -1.589 1.00 3.08 O ATOM 954 ND2 ASN A 60 0.055 -2.673 -0.977 1.00 1.83 N ATOM 0 H ASN A 60 -2.147 -5.436 -3.570 1.00 0.82 H new ATOM 0 HA ASN A 60 0.770 -5.758 -3.582 1.00 1.09 H new ATOM 0 HB2 ASN A 60 0.788 -3.460 -3.969 1.00 1.63 H new ATOM 0 HB3 ASN A 60 -0.792 -3.211 -3.254 1.00 1.63 H new ATOM 0 HD21 ASN A 60 0.445 -2.367 -0.086 1.00 1.83 H new ATOM 0 HD22 ASN A 60 -0.910 -2.446 -1.216 1.00 1.83 H new