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 4 ASN : amide:sc= 0.271 K(o=2.2,f=-9.4!) USER MOD Set 1.2: A 58 LYS NZ :NH3+ 160:sc= 1.94 (180deg=0.753) USER MOD Set 2.1: A 23 LYS NZ :NH3+ -175:sc= 1.13 (180deg=-0.159) USER MOD Set 2.2: A 60 ASN : amide:sc= 1.4 K(o=2.5,f=-19!) USER MOD Single : A 1 LEU N :NH3+ 138:sc= 0.0632 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -149:sc= 0.47 (180deg=0.135) USER MOD Single : A 5 GLN : amide:sc= 0.76 K(o=0.76,f=-1.5) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00353 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -110:sc= 1.14 (180deg=-0.214) USER MOD Single : A 19 ASN : amide:sc= 0.422 K(o=0.42,f=-5.2!) USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.619 USER MOD Single : A 26 MET CE :methyl -128:sc= 0 (180deg=-0.0892) 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 46:sc= 1.16 USER MOD Single : A 46 SER OG : rot -32:sc= 1.86 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 75:sc= 1.22 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.719 X(o=-0.72,f=-0.33) USER MOD Single : A 56 THR OG1 : rot 35:sc= 0.197 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.764 -4.419 -2.936 1.00 0.86 N ATOM 2 CA LEU A 1 -11.299 -4.412 -3.100 1.00 0.70 C ATOM 3 C LEU A 1 -10.683 -4.984 -1.831 1.00 0.69 C ATOM 4 O LEU A 1 -11.160 -4.650 -0.745 1.00 0.79 O ATOM 5 CB LEU A 1 -10.797 -2.983 -3.347 1.00 0.65 C ATOM 6 CG LEU A 1 -9.269 -2.824 -3.254 1.00 0.61 C ATOM 7 CD1 LEU A 1 -8.553 -3.530 -4.409 1.00 0.69 C ATOM 8 CD2 LEU A 1 -8.959 -1.322 -3.294 1.00 0.58 C ATOM 0 H1 LEU A 1 -13.159 -3.530 -3.303 1.00 0.86 H new ATOM 0 H2 LEU A 1 -13.168 -5.220 -3.462 1.00 0.86 H new ATOM 0 H3 LEU A 1 -13.000 -4.512 -1.927 1.00 0.86 H new ATOM 0 HA LEU A 1 -11.011 -5.016 -3.960 1.00 0.70 H new ATOM 0 HB2 LEU A 1 -11.125 -2.661 -4.335 1.00 0.65 H new ATOM 0 HB3 LEU A 1 -11.265 -2.316 -2.623 1.00 0.65 H new ATOM 0 HG LEU A 1 -8.914 -3.280 -2.330 1.00 0.61 H new ATOM 0 HD11 LEU A 1 -7.476 -3.394 -4.307 1.00 0.69 H new ATOM 0 HD12 LEU A 1 -8.788 -4.594 -4.387 1.00 0.69 H new ATOM 0 HD13 LEU A 1 -8.884 -3.105 -5.357 1.00 0.69 H new ATOM 0 HD21 LEU A 1 -7.881 -1.171 -3.230 1.00 0.58 H new ATOM 0 HD22 LEU A 1 -9.330 -0.899 -4.227 1.00 0.58 H new ATOM 0 HD23 LEU A 1 -9.445 -0.828 -2.453 1.00 0.58 H new ATOM 20 N LYS A 2 -9.678 -5.853 -1.971 1.00 0.65 N ATOM 21 CA LYS A 2 -8.941 -6.421 -0.857 1.00 0.69 C ATOM 22 C LYS A 2 -7.468 -6.465 -1.252 1.00 0.74 C ATOM 23 O LYS A 2 -7.159 -6.721 -2.418 1.00 0.81 O ATOM 24 CB LYS A 2 -9.443 -7.839 -0.523 1.00 0.76 C ATOM 25 CG LYS A 2 -10.970 -7.981 -0.599 1.00 1.18 C ATOM 26 CD LYS A 2 -11.431 -9.443 -0.522 1.00 1.12 C ATOM 27 CE LYS A 2 -10.841 -10.156 0.698 1.00 2.09 C ATOM 28 NZ LYS A 2 -11.571 -11.395 1.040 1.00 2.66 N ATOM 0 H LYS A 2 -9.354 -6.182 -2.880 1.00 0.65 H new ATOM 0 HA LYS A 2 -9.086 -5.808 0.033 1.00 0.69 H new ATOM 0 HB2 LYS A 2 -8.985 -8.550 -1.211 1.00 0.76 H new ATOM 0 HB3 LYS A 2 -9.110 -8.107 0.480 1.00 0.76 H new ATOM 0 HG2 LYS A 2 -11.425 -7.417 0.215 1.00 1.18 H new ATOM 0 HG3 LYS A 2 -11.326 -7.540 -1.530 1.00 1.18 H new ATOM 0 HD2 LYS A 2 -12.519 -9.480 -0.475 1.00 1.12 H new ATOM 0 HD3 LYS A 2 -11.133 -9.967 -1.430 1.00 1.12 H new ATOM 0 HE2 LYS A 2 -9.796 -10.396 0.504 1.00 2.09 H new ATOM 0 HE3 LYS A 2 -10.859 -9.480 1.553 1.00 2.09 H new ATOM 0 HZ1 LYS A 2 -11.525 -11.553 2.067 1.00 2.66 H new ATOM 0 HZ2 LYS A 2 -12.565 -11.304 0.747 1.00 2.66 H new ATOM 0 HZ3 LYS A 2 -11.137 -12.201 0.546 1.00 2.66 H new ATOM 42 N CYS A 3 -6.575 -6.229 -0.292 1.00 0.85 N ATOM 43 CA CYS A 3 -5.136 -6.168 -0.516 1.00 0.98 C ATOM 44 C CYS A 3 -4.433 -6.735 0.702 1.00 0.81 C ATOM 45 O CYS A 3 -5.070 -6.874 1.746 1.00 0.78 O ATOM 46 CB CYS A 3 -4.714 -4.725 -0.775 1.00 1.20 C ATOM 47 SG CYS A 3 -5.049 -4.187 -2.462 1.00 2.01 S ATOM 0 H CYS A 3 -6.839 -6.072 0.681 1.00 0.85 H new ATOM 0 HA CYS A 3 -4.861 -6.757 -1.391 1.00 0.98 H new ATOM 0 HB2 CYS A 3 -5.237 -4.069 -0.079 1.00 1.20 H new ATOM 0 HB3 CYS A 3 -3.648 -4.621 -0.571 1.00 1.20 H new ATOM 52 N ASN A 4 -3.153 -7.095 0.569 1.00 0.88 N ATOM 53 CA ASN A 4 -2.389 -7.687 1.658 1.00 0.81 C ATOM 54 C ASN A 4 -2.015 -6.568 2.621 1.00 0.73 C ATOM 55 O ASN A 4 -1.573 -5.510 2.172 1.00 1.22 O ATOM 56 CB ASN A 4 -1.140 -8.398 1.124 1.00 0.99 C ATOM 57 CG ASN A 4 -1.483 -9.385 0.013 1.00 1.12 C ATOM 58 OD1 ASN A 4 -1.957 -10.485 0.282 1.00 1.73 O ATOM 59 ND2 ASN A 4 -1.297 -8.997 -1.242 1.00 0.99 N ATOM 0 H ASN A 4 -2.624 -6.983 -0.296 1.00 0.88 H new ATOM 0 HA ASN A 4 -2.984 -8.440 2.174 1.00 0.81 H new ATOM 0 HB2 ASN A 4 -0.433 -7.658 0.748 1.00 0.99 H new ATOM 0 HB3 ASN A 4 -0.645 -8.926 1.939 1.00 0.99 H new ATOM 0 HD21 ASN A 4 -1.550 -9.618 -2.011 1.00 0.99 H new ATOM 0 HD22 ASN A 4 -0.901 -8.078 -1.438 1.00 0.99 H new ATOM 66 N GLN A 5 -2.216 -6.748 3.932 1.00 0.77 N ATOM 67 CA GLN A 5 -1.884 -5.700 4.887 1.00 1.14 C ATOM 68 C GLN A 5 -0.916 -6.259 5.911 1.00 1.59 C ATOM 69 O GLN A 5 -1.014 -7.426 6.280 1.00 2.43 O ATOM 70 CB GLN A 5 -3.145 -5.178 5.562 1.00 2.13 C ATOM 71 CG GLN A 5 -4.283 -4.881 4.576 1.00 2.83 C ATOM 72 CD GLN A 5 -4.167 -3.517 3.908 1.00 4.23 C ATOM 73 OE1 GLN A 5 -4.932 -2.615 4.233 1.00 5.12 O ATOM 74 NE2 GLN A 5 -3.238 -3.337 2.972 1.00 5.13 N ATOM 0 H GLN A 5 -2.601 -7.598 4.345 1.00 0.77 H new ATOM 0 HA GLN A 5 -1.416 -4.864 4.368 1.00 1.14 H new ATOM 0 HB2 GLN A 5 -3.488 -5.911 6.292 1.00 2.13 H new ATOM 0 HB3 GLN A 5 -2.904 -4.269 6.113 1.00 2.13 H new ATOM 0 HG2 GLN A 5 -4.298 -5.653 3.807 1.00 2.83 H new ATOM 0 HG3 GLN A 5 -5.235 -4.939 5.104 1.00 2.83 H new ATOM 0 HE21 GLN A 5 -2.614 -4.103 2.719 1.00 5.13 H new ATOM 0 HE22 GLN A 5 -3.151 -2.433 2.507 1.00 5.13 H new ATOM 83 N LEU A 6 0.031 -5.418 6.333 1.00 1.61 N ATOM 84 CA LEU A 6 1.192 -5.830 7.113 1.00 2.11 C ATOM 85 C LEU A 6 1.747 -7.195 6.679 1.00 2.12 C ATOM 86 O LEU A 6 1.949 -7.413 5.478 1.00 2.17 O ATOM 87 CB LEU A 6 0.872 -5.730 8.612 1.00 2.84 C ATOM 88 CG LEU A 6 0.452 -4.313 9.021 1.00 2.70 C ATOM 89 CD1 LEU A 6 0.220 -4.299 10.533 1.00 3.60 C ATOM 90 CD2 LEU A 6 1.524 -3.280 8.643 1.00 2.19 C ATOM 0 H LEU A 6 0.009 -4.417 6.138 1.00 1.61 H new ATOM 0 HA LEU A 6 2.012 -5.141 6.911 1.00 2.11 H new ATOM 0 HB2 LEU A 6 0.073 -6.429 8.859 1.00 2.84 H new ATOM 0 HB3 LEU A 6 1.747 -6.029 9.189 1.00 2.84 H new ATOM 0 HG LEU A 6 -0.462 -4.043 8.491 1.00 2.70 H new ATOM 0 HD11 LEU A 6 -0.080 -3.299 10.846 1.00 3.60 H new ATOM 0 HD12 LEU A 6 -0.566 -5.010 10.787 1.00 3.60 H new ATOM 0 HD13 LEU A 6 1.141 -4.578 11.045 1.00 3.60 H new ATOM 0 HD21 LEU A 6 1.195 -2.286 8.947 1.00 2.19 H new ATOM 0 HD22 LEU A 6 2.458 -3.523 9.149 1.00 2.19 H new ATOM 0 HD23 LEU A 6 1.681 -3.296 7.564 1.00 2.19 H new ATOM 102 N ILE A 7 2.018 -8.064 7.660 1.00 2.46 N ATOM 103 CA ILE A 7 2.758 -9.307 7.528 1.00 2.69 C ATOM 104 C ILE A 7 1.959 -10.457 6.904 1.00 2.34 C ATOM 105 O ILE A 7 2.416 -11.064 5.937 1.00 2.40 O ATOM 106 CB ILE A 7 3.459 -9.661 8.867 1.00 3.47 C ATOM 107 CG1 ILE A 7 4.733 -8.826 9.063 1.00 3.91 C ATOM 108 CG2 ILE A 7 3.745 -11.164 9.023 1.00 3.89 C ATOM 109 CD1 ILE A 7 5.938 -9.371 8.292 1.00 3.51 C ATOM 0 H ILE A 7 1.706 -7.902 8.617 1.00 2.46 H new ATOM 0 HA ILE A 7 3.542 -9.141 6.789 1.00 2.69 H new ATOM 0 HB ILE A 7 2.755 -9.404 9.658 1.00 3.47 H new ATOM 0 HG12 ILE A 7 4.540 -7.801 8.745 1.00 3.91 H new ATOM 0 HG13 ILE A 7 4.976 -8.790 10.125 1.00 3.91 H new ATOM 0 HG21 ILE A 7 4.236 -11.344 9.980 1.00 3.89 H new ATOM 0 HG22 ILE A 7 2.807 -11.719 8.986 1.00 3.89 H new ATOM 0 HG23 ILE A 7 4.395 -11.497 8.214 1.00 3.89 H new ATOM 0 HD11 ILE A 7 6.804 -8.735 8.474 1.00 3.51 H new ATOM 0 HD12 ILE A 7 6.156 -10.385 8.627 1.00 3.51 H new ATOM 0 HD13 ILE A 7 5.713 -9.381 7.225 1.00 3.51 H new ATOM 121 N PRO A 8 0.811 -10.810 7.483 1.00 2.31 N ATOM 122 CA PRO A 8 0.092 -12.014 7.140 1.00 2.28 C ATOM 123 C PRO A 8 -0.579 -11.880 5.767 1.00 1.86 C ATOM 124 O PRO A 8 -0.763 -10.773 5.258 1.00 1.72 O ATOM 125 CB PRO A 8 -0.897 -12.243 8.294 1.00 2.81 C ATOM 126 CG PRO A 8 -0.987 -10.911 9.040 1.00 3.03 C ATOM 127 CD PRO A 8 0.173 -10.064 8.534 1.00 2.67 C ATOM 0 HA PRO A 8 0.746 -12.880 7.035 1.00 2.28 H new ATOM 0 HB2 PRO A 8 -1.874 -12.546 7.917 1.00 2.81 H new ATOM 0 HB3 PRO A 8 -0.550 -13.038 8.954 1.00 2.81 H new ATOM 0 HG2 PRO A 8 -1.941 -10.420 8.847 1.00 3.03 H new ATOM 0 HG3 PRO A 8 -0.918 -11.062 10.117 1.00 3.03 H new ATOM 0 HD2 PRO A 8 -0.184 -9.103 8.163 1.00 2.67 H new ATOM 0 HD3 PRO A 8 0.877 -9.853 9.339 1.00 2.67 H new ATOM 135 N PRO A 9 -0.991 -13.007 5.165 1.00 1.91 N ATOM 136 CA PRO A 9 -1.699 -13.008 3.895 1.00 1.94 C ATOM 137 C PRO A 9 -3.118 -12.469 4.043 1.00 2.14 C ATOM 138 O PRO A 9 -3.757 -12.169 3.030 1.00 3.19 O ATOM 139 CB PRO A 9 -1.785 -14.470 3.454 1.00 2.14 C ATOM 140 CG PRO A 9 -1.545 -15.294 4.722 1.00 2.26 C ATOM 141 CD PRO A 9 -0.937 -14.337 5.748 1.00 2.23 C ATOM 0 HA PRO A 9 -1.174 -12.376 3.179 1.00 1.94 H new ATOM 0 HB2 PRO A 9 -2.760 -14.692 3.020 1.00 2.14 H new ATOM 0 HB3 PRO A 9 -1.038 -14.695 2.692 1.00 2.14 H new ATOM 0 HG2 PRO A 9 -2.478 -15.719 5.092 1.00 2.26 H new ATOM 0 HG3 PRO A 9 -0.872 -16.128 4.522 1.00 2.26 H new ATOM 0 HD2 PRO A 9 -1.493 -14.371 6.685 1.00 2.23 H new ATOM 0 HD3 PRO A 9 0.091 -14.617 5.977 1.00 2.23 H new ATOM 149 N PHE A 10 -3.603 -12.407 5.291 1.00 1.87 N ATOM 150 CA PHE A 10 -4.997 -12.342 5.703 1.00 2.27 C ATOM 151 C PHE A 10 -5.740 -11.087 5.274 1.00 1.86 C ATOM 152 O PHE A 10 -6.914 -10.959 5.611 1.00 3.18 O ATOM 153 CB PHE A 10 -5.089 -12.498 7.223 1.00 3.13 C ATOM 154 CG PHE A 10 -4.731 -11.279 8.070 1.00 2.59 C ATOM 155 CD1 PHE A 10 -4.029 -10.172 7.547 1.00 3.00 C ATOM 156 CD2 PHE A 10 -5.320 -11.177 9.345 1.00 3.50 C ATOM 157 CE1 PHE A 10 -3.892 -8.998 8.302 1.00 4.04 C ATOM 158 CE2 PHE A 10 -5.109 -10.035 10.134 1.00 4.12 C ATOM 159 CZ PHE A 10 -4.353 -8.965 9.628 1.00 4.30 C ATOM 0 H PHE A 10 -2.975 -12.401 6.095 1.00 1.87 H new ATOM 0 HA PHE A 10 -5.492 -13.164 5.185 1.00 2.27 H new ATOM 0 HB2 PHE A 10 -6.108 -12.795 7.472 1.00 3.13 H new ATOM 0 HB3 PHE A 10 -4.436 -13.319 7.519 1.00 3.13 H new ATOM 0 HD1 PHE A 10 -3.595 -10.229 6.560 1.00 3.00 H new ATOM 0 HD2 PHE A 10 -5.937 -11.981 9.718 1.00 3.50 H new ATOM 0 HE1 PHE A 10 -3.434 -8.123 7.865 1.00 4.04 H new ATOM 0 HE2 PHE A 10 -5.527 -9.979 11.128 1.00 4.12 H new ATOM 0 HZ PHE A 10 -4.126 -8.118 10.258 1.00 4.30 H new ATOM 169 N TRP A 11 -5.067 -10.225 4.505 1.00 0.95 N ATOM 170 CA TRP A 11 -5.656 -9.166 3.722 1.00 0.71 C ATOM 171 C TRP A 11 -6.467 -8.205 4.595 1.00 0.99 C ATOM 172 O TRP A 11 -6.476 -8.300 5.821 1.00 1.67 O ATOM 173 CB TRP A 11 -6.391 -9.785 2.505 1.00 0.87 C ATOM 174 CG TRP A 11 -7.275 -10.978 2.769 1.00 1.03 C ATOM 175 CD1 TRP A 11 -6.911 -12.282 2.713 1.00 1.29 C ATOM 176 CD2 TRP A 11 -8.620 -10.986 3.326 1.00 1.14 C ATOM 177 NE1 TRP A 11 -7.894 -13.078 3.252 1.00 1.38 N ATOM 178 CE2 TRP A 11 -8.991 -12.330 3.630 1.00 1.39 C ATOM 179 CE3 TRP A 11 -9.546 -9.975 3.642 1.00 1.34 C ATOM 180 CZ2 TRP A 11 -10.233 -12.650 4.203 1.00 1.75 C ATOM 181 CZ3 TRP A 11 -10.811 -10.286 4.165 1.00 1.76 C ATOM 182 CH2 TRP A 11 -11.153 -11.618 4.459 1.00 1.96 C ATOM 0 H TRP A 11 -4.051 -10.259 4.416 1.00 0.95 H new ATOM 0 HA TRP A 11 -4.890 -8.516 3.300 1.00 0.71 H new ATOM 0 HB2 TRP A 11 -7.001 -9.007 2.047 1.00 0.87 H new ATOM 0 HB3 TRP A 11 -5.641 -10.076 1.769 1.00 0.87 H new ATOM 0 HD1 TRP A 11 -5.980 -12.645 2.303 1.00 1.29 H new ATOM 0 HE1 TRP A 11 -7.822 -14.090 3.359 1.00 1.38 H new ATOM 0 HE3 TRP A 11 -9.279 -8.941 3.479 1.00 1.34 H new ATOM 0 HZ2 TRP A 11 -10.478 -13.674 4.443 1.00 1.75 H new ATOM 0 HZ3 TRP A 11 -11.527 -9.497 4.343 1.00 1.76 H new ATOM 0 HH2 TRP A 11 -12.120 -11.848 4.881 1.00 1.96 H new ATOM 192 N LYS A 12 -7.131 -7.235 3.977 1.00 0.80 N ATOM 193 CA LYS A 12 -8.247 -6.565 4.598 1.00 1.01 C ATOM 194 C LYS A 12 -9.086 -5.967 3.479 1.00 0.79 C ATOM 195 O LYS A 12 -8.545 -5.553 2.453 1.00 0.70 O ATOM 196 CB LYS A 12 -7.771 -5.515 5.607 1.00 1.40 C ATOM 197 CG LYS A 12 -8.922 -5.116 6.529 1.00 2.09 C ATOM 198 CD LYS A 12 -8.438 -4.189 7.651 1.00 2.61 C ATOM 199 CE LYS A 12 -7.723 -4.966 8.772 1.00 3.56 C ATOM 200 NZ LYS A 12 -7.323 -4.079 9.885 1.00 4.84 N ATOM 0 H LYS A 12 -6.907 -6.900 3.040 1.00 0.80 H new ATOM 0 HA LYS A 12 -8.853 -7.263 5.175 1.00 1.01 H new ATOM 0 HB2 LYS A 12 -6.944 -5.913 6.195 1.00 1.40 H new ATOM 0 HB3 LYS A 12 -7.395 -4.638 5.081 1.00 1.40 H new ATOM 0 HG2 LYS A 12 -9.699 -4.616 5.950 1.00 2.09 H new ATOM 0 HG3 LYS A 12 -9.372 -6.010 6.961 1.00 2.09 H new ATOM 0 HD2 LYS A 12 -7.760 -3.443 7.238 1.00 2.61 H new ATOM 0 HD3 LYS A 12 -9.289 -3.650 8.069 1.00 2.61 H new ATOM 0 HE2 LYS A 12 -8.382 -5.748 9.149 1.00 3.56 H new ATOM 0 HE3 LYS A 12 -6.841 -5.460 8.366 1.00 3.56 H new ATOM 0 HZ1 LYS A 12 -6.845 -4.638 10.620 1.00 4.84 H new ATOM 0 HZ2 LYS A 12 -6.675 -3.347 9.530 1.00 4.84 H new ATOM 0 HZ3 LYS A 12 -8.168 -3.626 10.289 1.00 4.84 H new ATOM 214 N THR A 13 -10.404 -5.982 3.659 1.00 0.81 N ATOM 215 CA THR A 13 -11.337 -5.359 2.745 1.00 0.69 C ATOM 216 C THR A 13 -11.240 -3.843 2.893 1.00 0.63 C ATOM 217 O THR A 13 -11.341 -3.324 4.003 1.00 0.84 O ATOM 218 CB THR A 13 -12.742 -5.885 3.060 1.00 0.91 C ATOM 219 OG1 THR A 13 -12.663 -7.287 3.225 1.00 1.11 O ATOM 220 CG2 THR A 13 -13.724 -5.573 1.931 1.00 0.93 C ATOM 0 H THR A 13 -10.852 -6.435 4.456 1.00 0.81 H new ATOM 0 HA THR A 13 -11.106 -5.603 1.708 1.00 0.69 H new ATOM 0 HB THR A 13 -13.103 -5.398 3.966 1.00 0.91 H new ATOM 0 HG1 THR A 13 -13.553 -7.643 3.429 1.00 1.11 H new ATOM 0 HG21 THR A 13 -14.710 -5.961 2.189 1.00 0.93 H new ATOM 0 HG22 THR A 13 -13.784 -4.494 1.789 1.00 0.93 H new ATOM 0 HG23 THR A 13 -13.379 -6.042 1.009 1.00 0.93 H new ATOM 228 N CYS A 14 -11.024 -3.137 1.783 1.00 0.56 N ATOM 229 CA CYS A 14 -10.901 -1.686 1.813 1.00 0.57 C ATOM 230 C CYS A 14 -12.296 -1.062 1.952 1.00 0.64 C ATOM 231 O CYS A 14 -13.214 -1.518 1.265 1.00 0.78 O ATOM 232 CB CYS A 14 -10.232 -1.188 0.536 1.00 0.64 C ATOM 233 SG CYS A 14 -8.549 -1.768 0.216 1.00 0.84 S ATOM 0 H CYS A 14 -10.931 -3.549 0.855 1.00 0.56 H new ATOM 0 HA CYS A 14 -10.286 -1.394 2.664 1.00 0.57 H new ATOM 0 HB2 CYS A 14 -10.857 -1.476 -0.309 1.00 0.64 H new ATOM 0 HB3 CYS A 14 -10.216 -0.098 0.564 1.00 0.64 H new ATOM 238 N PRO A 15 -12.487 -0.043 2.807 1.00 0.69 N ATOM 239 CA PRO A 15 -13.790 0.570 3.002 1.00 0.89 C ATOM 240 C PRO A 15 -14.191 1.412 1.788 1.00 0.89 C ATOM 241 O PRO A 15 -13.346 1.899 1.035 1.00 0.79 O ATOM 242 CB PRO A 15 -13.688 1.399 4.284 1.00 1.06 C ATOM 243 CG PRO A 15 -12.191 1.608 4.522 1.00 0.96 C ATOM 244 CD PRO A 15 -11.471 0.590 3.632 1.00 0.72 C ATOM 0 HA PRO A 15 -14.575 -0.180 3.102 1.00 0.89 H new ATOM 0 HB2 PRO A 15 -14.204 2.353 4.176 1.00 1.06 H new ATOM 0 HB3 PRO A 15 -14.150 0.880 5.124 1.00 1.06 H new ATOM 0 HG2 PRO A 15 -11.895 2.626 4.268 1.00 0.96 H new ATOM 0 HG3 PRO A 15 -11.938 1.455 5.571 1.00 0.96 H new ATOM 0 HD2 PRO A 15 -10.721 1.081 3.012 1.00 0.72 H new ATOM 0 HD3 PRO A 15 -10.948 -0.151 4.237 1.00 0.72 H new ATOM 252 N LYS A 16 -15.501 1.560 1.575 1.00 1.10 N ATOM 253 CA LYS A 16 -16.019 2.260 0.412 1.00 1.22 C ATOM 254 C LYS A 16 -15.625 3.736 0.473 1.00 1.22 C ATOM 255 O LYS A 16 -15.858 4.399 1.481 1.00 1.43 O ATOM 256 CB LYS A 16 -17.534 2.063 0.302 1.00 1.55 C ATOM 257 CG LYS A 16 -18.099 2.713 -0.974 1.00 1.70 C ATOM 258 CD LYS A 16 -18.739 4.080 -0.678 1.00 2.40 C ATOM 259 CE LYS A 16 -20.181 3.929 -0.172 1.00 3.02 C ATOM 260 NZ LYS A 16 -21.139 3.708 -1.277 1.00 3.39 N ATOM 0 H LYS A 16 -16.221 1.199 2.201 1.00 1.10 H new ATOM 0 HA LYS A 16 -15.578 1.842 -0.493 1.00 1.22 H new ATOM 0 HB2 LYS A 16 -17.764 0.997 0.301 1.00 1.55 H new ATOM 0 HB3 LYS A 16 -18.022 2.493 1.177 1.00 1.55 H new ATOM 0 HG2 LYS A 16 -17.300 2.836 -1.705 1.00 1.70 H new ATOM 0 HG3 LYS A 16 -18.842 2.052 -1.421 1.00 1.70 H new ATOM 0 HD2 LYS A 16 -18.144 4.608 0.068 1.00 2.40 H new ATOM 0 HD3 LYS A 16 -18.731 4.690 -1.581 1.00 2.40 H new ATOM 0 HE2 LYS A 16 -20.234 3.093 0.526 1.00 3.02 H new ATOM 0 HE3 LYS A 16 -20.466 4.824 0.381 1.00 3.02 H new ATOM 0 HZ1 LYS A 16 -22.099 3.612 -0.890 1.00 3.39 H new ATOM 0 HZ2 LYS A 16 -21.108 4.517 -1.930 1.00 3.39 H new ATOM 0 HZ3 LYS A 16 -20.884 2.840 -1.789 1.00 3.39 H new ATOM 274 N GLY A 17 -15.046 4.241 -0.616 1.00 1.16 N ATOM 275 CA GLY A 17 -14.542 5.594 -0.706 1.00 1.23 C ATOM 276 C GLY A 17 -13.092 5.682 -0.238 1.00 0.79 C ATOM 277 O GLY A 17 -12.546 6.778 -0.175 1.00 1.13 O ATOM 0 H GLY A 17 -14.916 3.703 -1.473 1.00 1.16 H new ATOM 0 HA2 GLY A 17 -14.615 5.943 -1.736 1.00 1.23 H new ATOM 0 HA3 GLY A 17 -15.162 6.255 -0.101 1.00 1.23 H new ATOM 281 N LYS A 18 -12.452 4.545 0.056 1.00 0.63 N ATOM 282 CA LYS A 18 -11.041 4.494 0.394 1.00 0.54 C ATOM 283 C LYS A 18 -10.460 3.225 -0.218 1.00 0.59 C ATOM 284 O LYS A 18 -9.931 2.370 0.488 1.00 1.16 O ATOM 285 CB LYS A 18 -10.893 4.545 1.917 1.00 0.95 C ATOM 286 CG LYS A 18 -9.439 4.812 2.311 1.00 0.97 C ATOM 287 CD LYS A 18 -9.235 4.637 3.820 1.00 0.77 C ATOM 288 CE LYS A 18 -8.526 5.845 4.446 1.00 1.51 C ATOM 289 NZ LYS A 18 -9.333 7.081 4.351 1.00 3.02 N ATOM 0 H LYS A 18 -12.909 3.633 0.064 1.00 0.63 H new ATOM 0 HA LYS A 18 -10.491 5.345 -0.007 1.00 0.54 H new ATOM 0 HB2 LYS A 18 -11.534 5.327 2.324 1.00 0.95 H new ATOM 0 HB3 LYS A 18 -11.225 3.602 2.351 1.00 0.95 H new ATOM 0 HG2 LYS A 18 -8.782 4.131 1.771 1.00 0.97 H new ATOM 0 HG3 LYS A 18 -9.160 5.824 2.018 1.00 0.97 H new ATOM 0 HD2 LYS A 18 -10.202 4.493 4.303 1.00 0.77 H new ATOM 0 HD3 LYS A 18 -8.649 3.736 4.005 1.00 0.77 H new ATOM 0 HE2 LYS A 18 -8.310 5.634 5.493 1.00 1.51 H new ATOM 0 HE3 LYS A 18 -7.569 6.000 3.948 1.00 1.51 H new ATOM 0 HZ1 LYS A 18 -8.890 7.734 3.673 1.00 3.02 H new ATOM 0 HZ2 LYS A 18 -10.293 6.845 4.028 1.00 3.02 H new ATOM 0 HZ3 LYS A 18 -9.384 7.535 5.285 1.00 3.02 H new ATOM 303 N ASN A 19 -10.606 3.090 -1.539 1.00 0.53 N ATOM 304 CA ASN A 19 -10.321 1.850 -2.245 1.00 0.52 C ATOM 305 C ASN A 19 -9.157 2.023 -3.215 1.00 0.48 C ATOM 306 O ASN A 19 -9.240 1.579 -4.358 1.00 0.57 O ATOM 307 CB ASN A 19 -11.567 1.317 -2.971 1.00 0.66 C ATOM 308 CG ASN A 19 -12.826 1.366 -2.110 1.00 0.88 C ATOM 309 OD1 ASN A 19 -13.540 2.368 -2.079 1.00 1.50 O ATOM 310 ND2 ASN A 19 -13.106 0.284 -1.390 1.00 2.24 N ATOM 0 H ASN A 19 -10.927 3.844 -2.146 1.00 0.53 H new ATOM 0 HA ASN A 19 -10.030 1.110 -1.500 1.00 0.52 H new ATOM 0 HB2 ASN A 19 -11.730 1.901 -3.877 1.00 0.66 H new ATOM 0 HB3 ASN A 19 -11.387 0.288 -3.283 1.00 0.66 H new ATOM 0 HD21 ASN A 19 -13.932 0.269 -0.791 1.00 2.24 H new ATOM 0 HD22 ASN A 19 -12.495 -0.532 -1.436 1.00 2.24 H new ATOM 317 N LEU A 20 -8.055 2.616 -2.759 1.00 0.43 N ATOM 318 CA LEU A 20 -6.756 2.314 -3.348 1.00 0.43 C ATOM 319 C LEU A 20 -6.059 1.290 -2.480 1.00 0.57 C ATOM 320 O LEU A 20 -6.522 1.012 -1.377 1.00 1.07 O ATOM 321 CB LEU A 20 -5.900 3.573 -3.467 1.00 0.42 C ATOM 322 CG LEU A 20 -6.418 4.466 -4.590 1.00 0.40 C ATOM 323 CD1 LEU A 20 -5.530 5.704 -4.678 1.00 0.50 C ATOM 324 CD2 LEU A 20 -6.409 3.727 -5.923 1.00 0.41 C ATOM 0 H LEU A 20 -8.036 3.295 -1.998 1.00 0.43 H new ATOM 0 HA LEU A 20 -6.902 1.918 -4.353 1.00 0.43 H new ATOM 0 HB2 LEU A 20 -5.913 4.120 -2.524 1.00 0.42 H new ATOM 0 HB3 LEU A 20 -4.863 3.298 -3.662 1.00 0.42 H new ATOM 0 HG LEU A 20 -7.447 4.753 -4.373 1.00 0.40 H new ATOM 0 HD11 LEU A 20 -5.888 6.353 -5.477 1.00 0.50 H new ATOM 0 HD12 LEU A 20 -5.562 6.243 -3.731 1.00 0.50 H new ATOM 0 HD13 LEU A 20 -4.504 5.402 -4.888 1.00 0.50 H new ATOM 0 HD21 LEU A 20 -6.783 4.386 -6.707 1.00 0.41 H new ATOM 0 HD22 LEU A 20 -5.391 3.420 -6.162 1.00 0.41 H new ATOM 0 HD23 LEU A 20 -7.047 2.846 -5.855 1.00 0.41 H new ATOM 336 N CYS A 21 -4.923 0.773 -2.948 1.00 0.48 N ATOM 337 CA CYS A 21 -3.950 0.155 -2.065 1.00 0.61 C ATOM 338 C CYS A 21 -2.618 0.833 -2.351 1.00 0.57 C ATOM 339 O CYS A 21 -2.270 1.026 -3.518 1.00 0.60 O ATOM 340 CB CYS A 21 -3.878 -1.357 -2.262 1.00 0.79 C ATOM 341 SG CYS A 21 -5.477 -2.181 -2.207 1.00 0.84 S ATOM 0 H CYS A 21 -4.660 0.773 -3.933 1.00 0.48 H new ATOM 0 HA CYS A 21 -4.235 0.290 -1.021 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -3.406 -1.566 -3.222 1.00 0.79 H new ATOM 0 HB3 CYS A 21 -3.235 -1.783 -1.492 1.00 0.79 H new ATOM 346 N TYR A 22 -1.908 1.230 -1.296 1.00 0.55 N ATOM 347 CA TYR A 22 -0.572 1.803 -1.362 1.00 0.51 C ATOM 348 C TYR A 22 0.419 0.886 -0.648 1.00 0.51 C ATOM 349 O TYR A 22 0.026 0.066 0.184 1.00 0.53 O ATOM 350 CB TYR A 22 -0.563 3.213 -0.752 1.00 0.50 C ATOM 351 CG TYR A 22 -0.433 3.259 0.761 1.00 0.56 C ATOM 352 CD1 TYR A 22 -1.600 3.195 1.546 1.00 1.96 C ATOM 353 CD2 TYR A 22 0.824 3.298 1.391 1.00 2.24 C ATOM 354 CE1 TYR A 22 -1.519 3.188 2.948 1.00 1.92 C ATOM 355 CE2 TYR A 22 0.904 3.254 2.793 1.00 2.32 C ATOM 356 CZ TYR A 22 -0.261 3.202 3.572 1.00 0.75 C ATOM 357 OH TYR A 22 -0.167 3.145 4.932 1.00 0.86 O ATOM 0 H TYR A 22 -2.262 1.158 -0.342 1.00 0.55 H new ATOM 0 HA TYR A 22 -0.270 1.891 -2.406 1.00 0.51 H new ATOM 0 HB2 TYR A 22 0.261 3.776 -1.189 1.00 0.50 H new ATOM 0 HB3 TYR A 22 -1.484 3.722 -1.038 1.00 0.50 H new ATOM 0 HD1 TYR A 22 -2.566 3.151 1.066 1.00 1.96 H new ATOM 0 HD2 TYR A 22 1.725 3.362 0.799 1.00 2.24 H new ATOM 0 HE1 TYR A 22 -2.420 3.172 3.543 1.00 1.92 H new ATOM 0 HE2 TYR A 22 1.871 3.260 3.275 1.00 2.32 H new ATOM 0 HH TYR A 22 -0.928 2.642 5.292 1.00 0.86 H new ATOM 367 N LYS A 23 1.704 1.045 -0.961 1.00 0.51 N ATOM 368 CA LYS A 23 2.778 0.274 -0.358 1.00 0.51 C ATOM 369 C LYS A 23 3.953 1.216 -0.097 1.00 0.51 C ATOM 370 O LYS A 23 4.626 1.627 -1.041 1.00 0.68 O ATOM 371 CB LYS A 23 3.142 -0.871 -1.310 1.00 0.70 C ATOM 372 CG LYS A 23 4.166 -1.823 -0.689 1.00 1.21 C ATOM 373 CD LYS A 23 4.822 -2.693 -1.771 1.00 1.01 C ATOM 374 CE LYS A 23 3.829 -3.606 -2.513 1.00 2.27 C ATOM 375 NZ LYS A 23 3.084 -4.483 -1.583 1.00 3.60 N ATOM 0 H LYS A 23 2.028 1.723 -1.650 1.00 0.51 H new ATOM 0 HA LYS A 23 2.484 -0.166 0.595 1.00 0.51 H new ATOM 0 HB2 LYS A 23 2.241 -1.426 -1.571 1.00 0.70 H new ATOM 0 HB3 LYS A 23 3.543 -0.460 -2.236 1.00 0.70 H new ATOM 0 HG2 LYS A 23 4.930 -1.251 -0.163 1.00 1.21 H new ATOM 0 HG3 LYS A 23 3.678 -2.459 0.050 1.00 1.21 H new ATOM 0 HD2 LYS A 23 5.318 -2.046 -2.494 1.00 1.01 H new ATOM 0 HD3 LYS A 23 5.595 -3.309 -1.311 1.00 1.01 H new ATOM 0 HE2 LYS A 23 3.125 -2.994 -3.077 1.00 2.27 H new ATOM 0 HE3 LYS A 23 4.369 -4.218 -3.235 1.00 2.27 H new ATOM 0 HZ1 LYS A 23 2.489 -5.140 -2.127 1.00 3.60 H new ATOM 0 HZ2 LYS A 23 3.756 -5.024 -1.003 1.00 3.60 H new ATOM 0 HZ3 LYS A 23 2.483 -3.902 -0.965 1.00 3.60 H new ATOM 389 N MET A 24 4.187 1.564 1.172 1.00 0.50 N ATOM 390 CA MET A 24 5.265 2.459 1.553 1.00 0.50 C ATOM 391 C MET A 24 6.559 1.664 1.738 1.00 0.54 C ATOM 392 O MET A 24 6.651 0.818 2.635 1.00 0.65 O ATOM 393 CB MET A 24 4.880 3.173 2.847 1.00 0.60 C ATOM 394 CG MET A 24 5.934 4.199 3.262 1.00 0.70 C ATOM 395 SD MET A 24 5.543 5.043 4.815 1.00 0.96 S ATOM 396 CE MET A 24 6.798 4.312 5.884 1.00 2.14 C ATOM 0 H MET A 24 3.630 1.229 1.958 1.00 0.50 H new ATOM 0 HA MET A 24 5.430 3.200 0.771 1.00 0.50 H new ATOM 0 HB2 MET A 24 3.919 3.671 2.716 1.00 0.60 H new ATOM 0 HB3 MET A 24 4.753 2.440 3.643 1.00 0.60 H new ATOM 0 HG2 MET A 24 6.898 3.699 3.361 1.00 0.70 H new ATOM 0 HG3 MET A 24 6.040 4.941 2.470 1.00 0.70 H new ATOM 0 HE1 MET A 24 6.703 4.722 6.889 1.00 2.14 H new ATOM 0 HE2 MET A 24 6.662 3.231 5.919 1.00 2.14 H new ATOM 0 HE3 MET A 24 7.789 4.540 5.491 1.00 2.14 H new ATOM 406 N THR A 25 7.558 1.951 0.905 1.00 0.62 N ATOM 407 CA THR A 25 8.870 1.338 0.929 1.00 0.65 C ATOM 408 C THR A 25 9.940 2.413 1.170 1.00 0.55 C ATOM 409 O THR A 25 9.651 3.607 1.193 1.00 0.58 O ATOM 410 CB THR A 25 9.046 0.598 -0.404 1.00 0.84 C ATOM 411 OG1 THR A 25 8.442 1.313 -1.459 1.00 1.26 O ATOM 412 CG2 THR A 25 8.367 -0.770 -0.378 1.00 1.18 C ATOM 0 H THR A 25 7.463 2.648 0.166 1.00 0.62 H new ATOM 0 HA THR A 25 8.976 0.621 1.743 1.00 0.65 H new ATOM 0 HB THR A 25 10.121 0.496 -0.554 1.00 0.84 H new ATOM 0 HG1 THR A 25 8.568 0.825 -2.299 1.00 1.26 H new ATOM 0 HG21 THR A 25 8.512 -1.266 -1.338 1.00 1.18 H new ATOM 0 HG22 THR A 25 8.804 -1.378 0.414 1.00 1.18 H new ATOM 0 HG23 THR A 25 7.300 -0.643 -0.192 1.00 1.18 H new ATOM 420 N MET A 26 11.189 2.000 1.393 1.00 0.59 N ATOM 421 CA MET A 26 12.294 2.922 1.623 1.00 0.66 C ATOM 422 C MET A 26 12.983 3.274 0.319 1.00 0.78 C ATOM 423 O MET A 26 12.941 2.497 -0.633 1.00 0.84 O ATOM 424 CB MET A 26 13.351 2.259 2.492 1.00 0.76 C ATOM 425 CG MET A 26 12.764 1.732 3.800 1.00 1.00 C ATOM 426 SD MET A 26 14.015 1.137 4.955 1.00 2.53 S ATOM 427 CE MET A 26 14.657 2.713 5.559 1.00 3.28 C ATOM 0 H MET A 26 11.459 1.017 1.419 1.00 0.59 H new ATOM 0 HA MET A 26 11.878 3.811 2.097 1.00 0.66 H new ATOM 0 HB2 MET A 26 13.809 1.437 1.942 1.00 0.76 H new ATOM 0 HB3 MET A 26 14.142 2.976 2.712 1.00 0.76 H new ATOM 0 HG2 MET A 26 12.187 2.525 4.277 1.00 1.00 H new ATOM 0 HG3 MET A 26 12.070 0.922 3.578 1.00 1.00 H new ATOM 0 HE1 MET A 26 15.742 2.725 5.461 1.00 3.28 H new ATOM 0 HE2 MET A 26 14.230 3.528 4.974 1.00 3.28 H new ATOM 0 HE3 MET A 26 14.386 2.838 6.607 1.00 3.28 H new ATOM 437 N ARG A 27 13.672 4.417 0.289 1.00 1.12 N ATOM 438 CA ARG A 27 14.496 4.740 -0.862 1.00 1.23 C ATOM 439 C ARG A 27 15.761 3.909 -0.769 1.00 1.03 C ATOM 440 O ARG A 27 16.257 3.359 -1.747 1.00 1.03 O ATOM 441 CB ARG A 27 14.781 6.248 -0.891 1.00 1.68 C ATOM 442 CG ARG A 27 16.042 6.602 -1.688 1.00 2.18 C ATOM 443 CD ARG A 27 17.297 6.744 -0.833 1.00 3.38 C ATOM 444 NE ARG A 27 17.494 8.144 -0.452 1.00 3.95 N ATOM 445 CZ ARG A 27 18.612 8.591 0.136 1.00 5.41 C ATOM 446 NH1 ARG A 27 19.518 7.711 0.579 1.00 6.42 N ATOM 447 NH2 ARG A 27 18.820 9.904 0.269 1.00 6.15 N ATOM 0 H ARG A 27 13.673 5.115 1.033 1.00 1.12 H new ATOM 0 HA ARG A 27 13.989 4.503 -1.797 1.00 1.23 H new ATOM 0 HB2 ARG A 27 13.926 6.766 -1.325 1.00 1.68 H new ATOM 0 HB3 ARG A 27 14.889 6.612 0.131 1.00 1.68 H new ATOM 0 HG2 ARG A 27 16.212 5.831 -2.440 1.00 2.18 H new ATOM 0 HG3 ARG A 27 15.871 7.537 -2.222 1.00 2.18 H new ATOM 0 HD2 ARG A 27 17.209 6.125 0.060 1.00 3.38 H new ATOM 0 HD3 ARG A 27 18.165 6.384 -1.386 1.00 3.38 H new ATOM 0 HE ARG A 27 16.745 8.810 -0.643 1.00 3.95 H new ATOM 0 HH11 ARG A 27 19.354 6.710 0.468 1.00 6.42 H new ATOM 0 HH12 ARG A 27 20.372 8.041 1.028 1.00 6.42 H new ATOM 0 HH21 ARG A 27 18.127 10.568 -0.077 1.00 6.15 H new ATOM 0 HH22 ARG A 27 19.672 10.243 0.717 1.00 6.15 H new ATOM 461 N ALA A 28 16.302 3.888 0.448 1.00 1.06 N ATOM 462 CA ALA A 28 17.608 3.345 0.737 1.00 1.12 C ATOM 463 C ALA A 28 17.575 1.823 0.680 1.00 1.09 C ATOM 464 O ALA A 28 18.615 1.193 0.516 1.00 1.27 O ATOM 465 CB ALA A 28 18.036 3.834 2.122 1.00 1.29 C ATOM 0 H ALA A 28 15.826 4.258 1.271 1.00 1.06 H new ATOM 0 HA ALA A 28 18.329 3.683 -0.007 1.00 1.12 H new ATOM 0 HB1 ALA A 28 19.022 3.435 2.360 1.00 1.29 H new ATOM 0 HB2 ALA A 28 18.075 4.923 2.127 1.00 1.29 H new ATOM 0 HB3 ALA A 28 17.317 3.493 2.867 1.00 1.29 H new ATOM 471 N ALA A 29 16.384 1.241 0.850 1.00 0.97 N ATOM 472 CA ALA A 29 16.226 -0.197 0.983 1.00 1.15 C ATOM 473 C ALA A 29 14.765 -0.620 0.804 1.00 1.16 C ATOM 474 O ALA A 29 14.129 -1.066 1.761 1.00 1.30 O ATOM 475 CB ALA A 29 16.778 -0.625 2.350 1.00 1.38 C ATOM 0 H ALA A 29 15.507 1.760 0.898 1.00 0.97 H new ATOM 0 HA ALA A 29 16.787 -0.699 0.195 1.00 1.15 H new ATOM 0 HB1 ALA A 29 16.667 -1.703 2.466 1.00 1.38 H new ATOM 0 HB2 ALA A 29 17.833 -0.360 2.415 1.00 1.38 H new ATOM 0 HB3 ALA A 29 16.226 -0.116 3.141 1.00 1.38 H new ATOM 481 N PRO A 30 14.212 -0.499 -0.413 1.00 1.20 N ATOM 482 CA PRO A 30 12.891 -0.992 -0.756 1.00 1.39 C ATOM 483 C PRO A 30 12.902 -2.524 -0.827 1.00 1.80 C ATOM 484 O PRO A 30 12.642 -3.106 -1.876 1.00 2.24 O ATOM 485 CB PRO A 30 12.532 -0.326 -2.094 1.00 1.52 C ATOM 486 CG PRO A 30 13.866 0.101 -2.710 1.00 1.55 C ATOM 487 CD PRO A 30 14.874 0.087 -1.558 1.00 1.27 C ATOM 0 HA PRO A 30 12.139 -0.744 -0.008 1.00 1.39 H new ATOM 0 HB2 PRO A 30 12.002 -1.019 -2.747 1.00 1.52 H new ATOM 0 HB3 PRO A 30 11.878 0.532 -1.942 1.00 1.52 H new ATOM 0 HG2 PRO A 30 14.168 -0.582 -3.504 1.00 1.55 H new ATOM 0 HG3 PRO A 30 13.793 1.093 -3.155 1.00 1.55 H new ATOM 0 HD2 PRO A 30 15.758 -0.491 -1.828 1.00 1.27 H new ATOM 0 HD3 PRO A 30 15.212 1.098 -1.331 1.00 1.27 H new ATOM 495 N MET A 31 13.188 -3.171 0.306 1.00 1.82 N ATOM 496 CA MET A 31 13.147 -4.613 0.461 1.00 2.24 C ATOM 497 C MET A 31 11.918 -4.983 1.285 1.00 2.17 C ATOM 498 O MET A 31 11.125 -5.825 0.874 1.00 2.56 O ATOM 499 CB MET A 31 14.442 -5.106 1.123 1.00 2.52 C ATOM 500 CG MET A 31 14.530 -6.636 1.039 1.00 3.05 C ATOM 501 SD MET A 31 14.711 -7.263 -0.651 1.00 5.37 S ATOM 502 CE MET A 31 14.660 -9.040 -0.361 1.00 6.02 C ATOM 0 H MET A 31 13.461 -2.685 1.160 1.00 1.82 H new ATOM 0 HA MET A 31 13.073 -5.098 -0.513 1.00 2.24 H new ATOM 0 HB2 MET A 31 15.305 -4.657 0.631 1.00 2.52 H new ATOM 0 HB3 MET A 31 14.470 -4.789 2.166 1.00 2.52 H new ATOM 0 HG2 MET A 31 15.376 -6.976 1.636 1.00 3.05 H new ATOM 0 HG3 MET A 31 13.633 -7.068 1.483 1.00 3.05 H new ATOM 0 HE1 MET A 31 14.760 -9.567 -1.310 1.00 6.02 H new ATOM 0 HE2 MET A 31 15.479 -9.324 0.300 1.00 6.02 H new ATOM 0 HE3 MET A 31 13.710 -9.306 0.103 1.00 6.02 H new ATOM 512 N VAL A 32 11.763 -4.348 2.452 1.00 1.86 N ATOM 513 CA VAL A 32 10.658 -4.602 3.361 1.00 1.92 C ATOM 514 C VAL A 32 9.676 -3.426 3.285 1.00 1.48 C ATOM 515 O VAL A 32 10.015 -2.329 3.724 1.00 1.25 O ATOM 516 CB VAL A 32 11.185 -4.841 4.785 1.00 2.31 C ATOM 517 CG1 VAL A 32 10.013 -5.109 5.741 1.00 2.47 C ATOM 518 CG2 VAL A 32 12.126 -6.056 4.793 1.00 2.84 C ATOM 0 H VAL A 32 12.412 -3.637 2.788 1.00 1.86 H new ATOM 0 HA VAL A 32 10.125 -5.507 3.071 1.00 1.92 H new ATOM 0 HB VAL A 32 11.726 -3.953 5.113 1.00 2.31 H new ATOM 0 HG11 VAL A 32 10.396 -5.277 6.748 1.00 2.47 H new ATOM 0 HG12 VAL A 32 9.344 -4.249 5.746 1.00 2.47 H new ATOM 0 HG13 VAL A 32 9.467 -5.992 5.408 1.00 2.47 H new ATOM 0 HG21 VAL A 32 12.497 -6.222 5.804 1.00 2.84 H new ATOM 0 HG22 VAL A 32 11.583 -6.939 4.456 1.00 2.84 H new ATOM 0 HG23 VAL A 32 12.966 -5.870 4.124 1.00 2.84 H new ATOM 528 N PRO A 33 8.471 -3.623 2.725 1.00 1.59 N ATOM 529 CA PRO A 33 7.418 -2.627 2.768 1.00 1.44 C ATOM 530 C PRO A 33 6.853 -2.550 4.183 1.00 1.32 C ATOM 531 O PRO A 33 6.560 -3.581 4.786 1.00 1.69 O ATOM 532 CB PRO A 33 6.372 -3.079 1.751 1.00 1.88 C ATOM 533 CG PRO A 33 6.631 -4.569 1.513 1.00 2.26 C ATOM 534 CD PRO A 33 8.029 -4.840 2.068 1.00 2.09 C ATOM 0 HA PRO A 33 7.771 -1.626 2.519 1.00 1.44 H new ATOM 0 HB2 PRO A 33 5.363 -2.914 2.129 1.00 1.88 H new ATOM 0 HB3 PRO A 33 6.461 -2.514 0.823 1.00 1.88 H new ATOM 0 HG2 PRO A 33 5.884 -5.182 2.018 1.00 2.26 H new ATOM 0 HG3 PRO A 33 6.578 -4.811 0.452 1.00 2.26 H new ATOM 0 HD2 PRO A 33 8.009 -5.672 2.772 1.00 2.09 H new ATOM 0 HD3 PRO A 33 8.715 -5.116 1.267 1.00 2.09 H new ATOM 542 N VAL A 34 6.724 -1.333 4.716 1.00 0.99 N ATOM 543 CA VAL A 34 6.441 -1.124 6.130 1.00 1.11 C ATOM 544 C VAL A 34 4.960 -0.801 6.312 1.00 1.10 C ATOM 545 O VAL A 34 4.219 -1.567 6.925 1.00 1.72 O ATOM 546 CB VAL A 34 7.360 -0.019 6.684 1.00 1.22 C ATOM 547 CG1 VAL A 34 7.120 0.197 8.184 1.00 2.28 C ATOM 548 CG2 VAL A 34 8.836 -0.377 6.458 1.00 2.04 C ATOM 0 H VAL A 34 6.813 -0.471 4.179 1.00 0.99 H new ATOM 0 HA VAL A 34 6.648 -2.031 6.698 1.00 1.11 H new ATOM 0 HB VAL A 34 7.124 0.901 6.149 1.00 1.22 H new ATOM 0 HG11 VAL A 34 7.782 0.982 8.549 1.00 2.28 H new ATOM 0 HG12 VAL A 34 6.083 0.491 8.348 1.00 2.28 H new ATOM 0 HG13 VAL A 34 7.324 -0.729 8.722 1.00 2.28 H new ATOM 0 HG21 VAL A 34 9.468 0.417 6.857 1.00 2.04 H new ATOM 0 HG22 VAL A 34 9.065 -1.313 6.967 1.00 2.04 H new ATOM 0 HG23 VAL A 34 9.024 -0.489 5.390 1.00 2.04 H new ATOM 558 N LYS A 35 4.534 0.356 5.800 1.00 0.93 N ATOM 559 CA LYS A 35 3.171 0.837 5.930 1.00 1.07 C ATOM 560 C LYS A 35 2.372 0.389 4.706 1.00 1.25 C ATOM 561 O LYS A 35 2.802 0.578 3.565 1.00 2.47 O ATOM 562 CB LYS A 35 3.167 2.360 6.139 1.00 1.15 C ATOM 563 CG LYS A 35 2.362 2.740 7.388 1.00 1.27 C ATOM 564 CD LYS A 35 3.156 2.432 8.668 1.00 1.32 C ATOM 565 CE LYS A 35 4.027 3.633 9.071 1.00 2.51 C ATOM 566 NZ LYS A 35 4.845 3.356 10.270 1.00 3.33 N ATOM 0 H LYS A 35 5.140 0.988 5.278 1.00 0.93 H new ATOM 0 HA LYS A 35 2.688 0.410 6.809 1.00 1.07 H new ATOM 0 HB2 LYS A 35 4.191 2.720 6.238 1.00 1.15 H new ATOM 0 HB3 LYS A 35 2.740 2.850 5.264 1.00 1.15 H new ATOM 0 HG2 LYS A 35 2.113 3.801 7.356 1.00 1.27 H new ATOM 0 HG3 LYS A 35 1.420 2.192 7.399 1.00 1.27 H new ATOM 0 HD2 LYS A 35 2.469 2.187 9.478 1.00 1.32 H new ATOM 0 HD3 LYS A 35 3.786 1.557 8.509 1.00 1.32 H new ATOM 0 HE2 LYS A 35 4.682 3.899 8.241 1.00 2.51 H new ATOM 0 HE3 LYS A 35 3.388 4.495 9.261 1.00 2.51 H new ATOM 0 HZ1 LYS A 35 5.415 4.194 10.503 1.00 3.33 H new ATOM 0 HZ2 LYS A 35 4.221 3.128 11.071 1.00 3.33 H new ATOM 0 HZ3 LYS A 35 5.475 2.550 10.082 1.00 3.33 H new ATOM 580 N ARG A 36 1.242 -0.268 4.970 1.00 0.93 N ATOM 581 CA ARG A 36 0.465 -1.022 4.004 1.00 0.88 C ATOM 582 C ARG A 36 -0.993 -0.884 4.401 1.00 0.98 C ATOM 583 O ARG A 36 -1.405 -1.440 5.418 1.00 1.44 O ATOM 584 CB ARG A 36 0.896 -2.489 4.068 1.00 1.03 C ATOM 585 CG ARG A 36 2.108 -2.727 3.169 1.00 1.20 C ATOM 586 CD ARG A 36 2.782 -4.056 3.511 1.00 2.13 C ATOM 587 NE ARG A 36 1.860 -5.203 3.538 1.00 2.40 N ATOM 588 CZ ARG A 36 1.655 -6.035 2.510 1.00 2.57 C ATOM 589 NH1 ARG A 36 1.678 -5.569 1.254 1.00 3.04 N ATOM 590 NH2 ARG A 36 1.462 -7.326 2.785 1.00 3.48 N ATOM 0 H ARG A 36 0.832 -0.286 5.904 1.00 0.93 H new ATOM 0 HA ARG A 36 0.616 -0.657 2.988 1.00 0.88 H new ATOM 0 HB2 ARG A 36 1.139 -2.759 5.096 1.00 1.03 H new ATOM 0 HB3 ARG A 36 0.072 -3.131 3.756 1.00 1.03 H new ATOM 0 HG2 ARG A 36 1.797 -2.729 2.124 1.00 1.20 H new ATOM 0 HG3 ARG A 36 2.821 -1.911 3.288 1.00 1.20 H new ATOM 0 HD2 ARG A 36 3.568 -4.252 2.782 1.00 2.13 H new ATOM 0 HD3 ARG A 36 3.265 -3.967 4.484 1.00 2.13 H new ATOM 0 HE ARG A 36 1.342 -5.376 4.399 1.00 2.40 H new ATOM 0 HH11 ARG A 36 1.852 -4.579 1.080 1.00 3.04 H new ATOM 0 HH12 ARG A 36 1.522 -6.204 0.471 1.00 3.04 H new ATOM 0 HH21 ARG A 36 1.474 -7.649 3.753 1.00 3.48 H new ATOM 0 HH22 ARG A 36 1.303 -7.990 2.028 1.00 3.48 H new ATOM 604 N GLY A 37 -1.754 -0.127 3.616 1.00 0.99 N ATOM 605 CA GLY A 37 -3.124 0.211 3.926 1.00 1.24 C ATOM 606 C GLY A 37 -3.858 0.531 2.636 1.00 0.87 C ATOM 607 O GLY A 37 -3.247 0.580 1.563 1.00 0.85 O ATOM 0 H GLY A 37 -1.424 0.270 2.736 1.00 0.99 H new ATOM 0 HA2 GLY A 37 -3.610 -0.619 4.440 1.00 1.24 H new ATOM 0 HA3 GLY A 37 -3.157 1.067 4.600 1.00 1.24 H new ATOM 611 N CYS A 38 -5.164 0.762 2.760 1.00 0.67 N ATOM 612 CA CYS A 38 -5.978 1.303 1.688 1.00 0.49 C ATOM 613 C CYS A 38 -6.060 2.807 1.895 1.00 0.49 C ATOM 614 O CYS A 38 -6.029 3.261 3.040 1.00 0.64 O ATOM 615 CB CYS A 38 -7.372 0.670 1.682 1.00 0.38 C ATOM 616 SG CYS A 38 -7.426 -1.131 1.846 1.00 0.94 S ATOM 0 H CYS A 38 -5.685 0.575 3.617 1.00 0.67 H new ATOM 0 HA CYS A 38 -5.530 1.078 0.720 1.00 0.49 H new ATOM 0 HB2 CYS A 38 -7.951 1.107 2.496 1.00 0.38 H new ATOM 0 HB3 CYS A 38 -7.870 0.945 0.753 1.00 0.38 H new ATOM 621 N ILE A 39 -6.139 3.587 0.815 1.00 0.37 N ATOM 622 CA ILE A 39 -6.090 5.039 0.910 1.00 0.37 C ATOM 623 C ILE A 39 -7.114 5.623 -0.059 1.00 0.38 C ATOM 624 O ILE A 39 -7.640 4.901 -0.909 1.00 0.38 O ATOM 625 CB ILE A 39 -4.633 5.510 0.709 1.00 0.32 C ATOM 626 CG1 ILE A 39 -4.450 6.995 1.069 1.00 0.41 C ATOM 627 CG2 ILE A 39 -4.102 5.190 -0.695 1.00 0.25 C ATOM 628 CD1 ILE A 39 -2.983 7.355 1.327 1.00 0.44 C ATOM 0 H ILE A 39 -6.237 3.232 -0.136 1.00 0.37 H new ATOM 0 HA ILE A 39 -6.373 5.407 1.896 1.00 0.37 H new ATOM 0 HB ILE A 39 -4.025 4.936 1.409 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -4.836 7.613 0.259 1.00 0.41 H new ATOM 0 HG13 ILE A 39 -5.040 7.227 1.956 1.00 0.41 H new ATOM 0 HG21 ILE A 39 -3.074 5.542 -0.784 1.00 0.25 H new ATOM 0 HG22 ILE A 39 -4.132 4.113 -0.859 1.00 0.25 H new ATOM 0 HG23 ILE A 39 -4.722 5.688 -1.441 1.00 0.25 H new ATOM 0 HD11 ILE A 39 -2.907 8.413 1.577 1.00 0.44 H new ATOM 0 HD12 ILE A 39 -2.602 6.758 2.156 1.00 0.44 H new ATOM 0 HD13 ILE A 39 -2.395 7.150 0.432 1.00 0.44 H new ATOM 640 N ASP A 40 -7.422 6.909 0.106 1.00 0.42 N ATOM 641 CA ASP A 40 -8.382 7.637 -0.703 1.00 0.47 C ATOM 642 C ASP A 40 -7.776 7.902 -2.076 1.00 0.44 C ATOM 643 O ASP A 40 -8.321 7.476 -3.092 1.00 0.50 O ATOM 644 CB ASP A 40 -8.761 8.956 -0.002 1.00 0.56 C ATOM 645 CG ASP A 40 -9.223 8.749 1.433 1.00 2.09 C ATOM 646 OD1 ASP A 40 -8.401 8.230 2.224 1.00 3.10 O ATOM 647 OD2 ASP A 40 -10.382 9.067 1.759 1.00 3.38 O ATOM 0 H ASP A 40 -6.994 7.485 0.831 1.00 0.42 H new ATOM 0 HA ASP A 40 -9.290 7.047 -0.827 1.00 0.47 H new ATOM 0 HB2 ASP A 40 -7.901 9.626 -0.009 1.00 0.56 H new ATOM 0 HB3 ASP A 40 -9.553 9.448 -0.567 1.00 0.56 H new ATOM 652 N VAL A 41 -6.656 8.621 -2.095 1.00 0.42 N ATOM 653 CA VAL A 41 -5.980 9.061 -3.301 1.00 0.47 C ATOM 654 C VAL A 41 -4.529 8.609 -3.222 1.00 0.43 C ATOM 655 O VAL A 41 -4.013 8.331 -2.141 1.00 0.39 O ATOM 656 CB VAL A 41 -6.125 10.586 -3.469 1.00 0.59 C ATOM 657 CG1 VAL A 41 -5.839 11.335 -2.161 1.00 0.61 C ATOM 658 CG2 VAL A 41 -5.248 11.136 -4.608 1.00 0.69 C ATOM 0 H VAL A 41 -6.184 8.920 -1.242 1.00 0.42 H new ATOM 0 HA VAL A 41 -6.431 8.615 -4.188 1.00 0.47 H new ATOM 0 HB VAL A 41 -7.166 10.762 -3.740 1.00 0.59 H new ATOM 0 HG11 VAL A 41 -5.952 12.407 -2.323 1.00 0.61 H new ATOM 0 HG12 VAL A 41 -6.541 11.008 -1.394 1.00 0.61 H new ATOM 0 HG13 VAL A 41 -4.821 11.123 -1.836 1.00 0.61 H new ATOM 0 HG21 VAL A 41 -5.386 12.214 -4.685 1.00 0.69 H new ATOM 0 HG22 VAL A 41 -4.201 10.919 -4.398 1.00 0.69 H new ATOM 0 HG23 VAL A 41 -5.535 10.665 -5.548 1.00 0.69 H new ATOM 668 N CYS A 42 -3.879 8.553 -4.378 1.00 0.50 N ATOM 669 CA CYS A 42 -2.470 8.238 -4.523 1.00 0.52 C ATOM 670 C CYS A 42 -1.603 9.089 -3.584 1.00 0.55 C ATOM 671 O CYS A 42 -1.591 10.313 -3.724 1.00 0.63 O ATOM 672 CB CYS A 42 -2.065 8.530 -5.980 1.00 0.63 C ATOM 673 SG CYS A 42 -0.809 7.493 -6.787 1.00 0.84 S ATOM 0 H CYS A 42 -4.339 8.733 -5.271 1.00 0.50 H new ATOM 0 HA CYS A 42 -2.314 7.190 -4.267 1.00 0.52 H new ATOM 0 HB2 CYS A 42 -2.969 8.479 -6.587 1.00 0.63 H new ATOM 0 HB3 CYS A 42 -1.712 9.561 -6.020 1.00 0.63 H new ATOM 678 N PRO A 43 -0.827 8.485 -2.672 1.00 0.57 N ATOM 679 CA PRO A 43 0.383 9.114 -2.180 1.00 0.83 C ATOM 680 C PRO A 43 1.398 9.183 -3.325 1.00 1.04 C ATOM 681 O PRO A 43 1.159 8.665 -4.415 1.00 1.30 O ATOM 682 CB PRO A 43 0.860 8.251 -1.007 1.00 0.91 C ATOM 683 CG PRO A 43 0.158 6.900 -1.170 1.00 0.68 C ATOM 684 CD PRO A 43 -0.973 7.131 -2.173 1.00 0.49 C ATOM 0 HA PRO A 43 0.233 10.137 -1.835 1.00 0.83 H new ATOM 0 HB2 PRO A 43 1.943 8.133 -1.024 1.00 0.91 H new ATOM 0 HB3 PRO A 43 0.604 8.712 -0.053 1.00 0.91 H new ATOM 0 HG2 PRO A 43 0.852 6.141 -1.532 1.00 0.68 H new ATOM 0 HG3 PRO A 43 -0.233 6.546 -0.216 1.00 0.68 H new ATOM 0 HD2 PRO A 43 -0.917 6.411 -2.989 1.00 0.49 H new ATOM 0 HD3 PRO A 43 -1.944 6.998 -1.696 1.00 0.49 H new ATOM 692 N LYS A 44 2.531 9.841 -3.089 1.00 1.18 N ATOM 693 CA LYS A 44 3.589 9.981 -4.080 1.00 1.39 C ATOM 694 C LYS A 44 4.938 9.755 -3.402 1.00 1.11 C ATOM 695 O LYS A 44 5.089 10.026 -2.213 1.00 1.02 O ATOM 696 CB LYS A 44 3.484 11.353 -4.768 1.00 1.95 C ATOM 697 CG LYS A 44 2.881 11.201 -6.173 1.00 2.47 C ATOM 698 CD LYS A 44 2.621 12.560 -6.840 1.00 3.10 C ATOM 699 CE LYS A 44 1.297 13.181 -6.363 1.00 2.97 C ATOM 700 NZ LYS A 44 1.026 14.478 -7.017 1.00 3.69 N ATOM 0 H LYS A 44 2.739 10.294 -2.199 1.00 1.18 H new ATOM 0 HA LYS A 44 3.486 9.231 -4.864 1.00 1.39 H new ATOM 0 HB2 LYS A 44 2.865 12.021 -4.169 1.00 1.95 H new ATOM 0 HB3 LYS A 44 4.471 11.810 -4.836 1.00 1.95 H new ATOM 0 HG2 LYS A 44 3.557 10.615 -6.796 1.00 2.47 H new ATOM 0 HG3 LYS A 44 1.946 10.645 -6.108 1.00 2.47 H new ATOM 0 HD2 LYS A 44 3.444 13.239 -6.616 1.00 3.10 H new ATOM 0 HD3 LYS A 44 2.596 12.436 -7.923 1.00 3.10 H new ATOM 0 HE2 LYS A 44 0.478 12.492 -6.571 1.00 2.97 H new ATOM 0 HE3 LYS A 44 1.330 13.320 -5.282 1.00 2.97 H new ATOM 0 HZ1 LYS A 44 0.125 14.862 -6.667 1.00 3.69 H new ATOM 0 HZ2 LYS A 44 1.794 15.144 -6.798 1.00 3.69 H new ATOM 0 HZ3 LYS A 44 0.968 14.342 -8.046 1.00 3.69 H new ATOM 714 N SER A 45 5.899 9.218 -4.157 1.00 1.10 N ATOM 715 CA SER A 45 7.225 8.909 -3.643 1.00 0.92 C ATOM 716 C SER A 45 7.981 10.194 -3.310 1.00 0.86 C ATOM 717 O SER A 45 8.016 11.108 -4.131 1.00 1.21 O ATOM 718 CB SER A 45 8.012 8.088 -4.670 1.00 1.12 C ATOM 719 OG SER A 45 7.577 6.744 -4.680 1.00 1.75 O ATOM 0 H SER A 45 5.774 8.987 -5.143 1.00 1.10 H new ATOM 0 HA SER A 45 7.115 8.323 -2.731 1.00 0.92 H new ATOM 0 HB2 SER A 45 7.887 8.522 -5.662 1.00 1.12 H new ATOM 0 HB3 SER A 45 9.076 8.129 -4.436 1.00 1.12 H new ATOM 0 HG SER A 45 6.597 6.717 -4.694 1.00 1.75 H new ATOM 725 N SER A 46 8.613 10.240 -2.133 1.00 0.78 N ATOM 726 CA SER A 46 9.551 11.285 -1.753 1.00 0.82 C ATOM 727 C SER A 46 10.980 10.747 -1.825 1.00 0.78 C ATOM 728 O SER A 46 11.200 9.582 -2.158 1.00 0.80 O ATOM 729 CB SER A 46 9.231 11.783 -0.340 1.00 0.88 C ATOM 730 OG SER A 46 9.449 10.760 0.614 1.00 0.86 O ATOM 0 H SER A 46 8.480 9.535 -1.408 1.00 0.78 H new ATOM 0 HA SER A 46 9.460 12.123 -2.444 1.00 0.82 H new ATOM 0 HB2 SER A 46 9.854 12.646 -0.104 1.00 0.88 H new ATOM 0 HB3 SER A 46 8.194 12.116 -0.293 1.00 0.88 H new ATOM 0 HG SER A 46 9.257 9.889 0.209 1.00 0.86 H new ATOM 736 N LEU A 47 11.958 11.608 -1.523 1.00 0.91 N ATOM 737 CA LEU A 47 13.363 11.259 -1.712 1.00 0.95 C ATOM 738 C LEU A 47 13.747 10.329 -0.574 1.00 0.90 C ATOM 739 O LEU A 47 14.508 9.374 -0.727 1.00 0.98 O ATOM 740 CB LEU A 47 14.193 12.551 -1.776 1.00 1.21 C ATOM 741 CG LEU A 47 15.688 12.427 -1.438 1.00 1.31 C ATOM 742 CD1 LEU A 47 16.017 12.138 0.020 1.00 1.33 C ATOM 743 CD2 LEU A 47 16.365 11.431 -2.407 1.00 1.31 C ATOM 0 H LEU A 47 11.801 12.544 -1.150 1.00 0.91 H new ATOM 0 HA LEU A 47 13.553 10.736 -2.649 1.00 0.95 H new ATOM 0 HB2 LEU A 47 14.104 12.963 -2.781 1.00 1.21 H new ATOM 0 HB3 LEU A 47 13.748 13.276 -1.094 1.00 1.21 H new ATOM 0 HG LEU A 47 16.108 13.422 -1.585 1.00 1.31 H new ATOM 0 HD11 LEU A 47 17.098 12.071 0.143 1.00 1.33 H new ATOM 0 HD12 LEU A 47 15.630 12.941 0.647 1.00 1.33 H new ATOM 0 HD13 LEU A 47 15.559 11.194 0.316 1.00 1.33 H new ATOM 0 HD21 LEU A 47 17.424 11.348 -2.162 1.00 1.31 H new ATOM 0 HD22 LEU A 47 15.893 10.453 -2.312 1.00 1.31 H new ATOM 0 HD23 LEU A 47 16.256 11.789 -3.431 1.00 1.31 H new ATOM 755 N LEU A 48 13.176 10.635 0.588 1.00 0.96 N ATOM 756 CA LEU A 48 13.321 9.842 1.776 1.00 1.05 C ATOM 757 C LEU A 48 12.497 8.561 1.640 1.00 0.89 C ATOM 758 O LEU A 48 13.066 7.470 1.692 1.00 1.00 O ATOM 759 CB LEU A 48 12.901 10.686 2.985 1.00 1.33 C ATOM 760 CG LEU A 48 13.768 11.943 3.174 1.00 2.08 C ATOM 761 CD1 LEU A 48 13.172 12.806 4.288 1.00 2.73 C ATOM 762 CD2 LEU A 48 15.220 11.581 3.518 1.00 2.84 C ATOM 0 H LEU A 48 12.591 11.460 0.719 1.00 0.96 H new ATOM 0 HA LEU A 48 14.358 9.541 1.921 1.00 1.05 H new ATOM 0 HB2 LEU A 48 11.859 10.985 2.868 1.00 1.33 H new ATOM 0 HB3 LEU A 48 12.958 10.074 3.885 1.00 1.33 H new ATOM 0 HG LEU A 48 13.776 12.496 2.235 1.00 2.08 H new ATOM 0 HD11 LEU A 48 13.784 13.698 4.424 1.00 2.73 H new ATOM 0 HD12 LEU A 48 12.158 13.100 4.017 1.00 2.73 H new ATOM 0 HD13 LEU A 48 13.149 12.236 5.217 1.00 2.73 H new ATOM 0 HD21 LEU A 48 15.802 12.494 3.644 1.00 2.84 H new ATOM 0 HD22 LEU A 48 15.242 11.006 4.443 1.00 2.84 H new ATOM 0 HD23 LEU A 48 15.648 10.986 2.711 1.00 2.84 H new ATOM 774 N ILE A 49 11.177 8.675 1.476 1.00 0.80 N ATOM 775 CA ILE A 49 10.271 7.546 1.651 1.00 0.74 C ATOM 776 C ILE A 49 9.489 7.285 0.370 1.00 0.80 C ATOM 777 O ILE A 49 8.916 8.215 -0.204 1.00 1.09 O ATOM 778 CB ILE A 49 9.353 7.820 2.845 1.00 0.95 C ATOM 779 CG1 ILE A 49 10.148 8.139 4.128 1.00 1.22 C ATOM 780 CG2 ILE A 49 8.421 6.627 3.073 1.00 1.23 C ATOM 781 CD1 ILE A 49 11.089 7.014 4.578 1.00 2.54 C ATOM 0 H ILE A 49 10.713 9.546 1.220 1.00 0.80 H new ATOM 0 HA ILE A 49 10.840 6.640 1.861 1.00 0.74 H new ATOM 0 HB ILE A 49 8.758 8.703 2.609 1.00 0.95 H new ATOM 0 HG12 ILE A 49 10.733 9.044 3.964 1.00 1.22 H new ATOM 0 HG13 ILE A 49 9.446 8.355 4.933 1.00 1.22 H new ATOM 0 HG21 ILE A 49 7.771 6.830 3.924 1.00 1.23 H new ATOM 0 HG22 ILE A 49 7.813 6.465 2.183 1.00 1.23 H new ATOM 0 HG23 ILE A 49 9.014 5.735 3.274 1.00 1.23 H new ATOM 0 HD11 ILE A 49 11.610 7.317 5.486 1.00 2.54 H new ATOM 0 HD12 ILE A 49 10.509 6.112 4.776 1.00 2.54 H new ATOM 0 HD13 ILE A 49 11.817 6.812 3.792 1.00 2.54 H new ATOM 793 N LYS A 50 9.480 6.027 -0.083 1.00 0.71 N ATOM 794 CA LYS A 50 9.033 5.684 -1.416 1.00 0.77 C ATOM 795 C LYS A 50 7.631 5.114 -1.295 1.00 0.69 C ATOM 796 O LYS A 50 7.294 4.460 -0.311 1.00 0.99 O ATOM 797 CB LYS A 50 10.041 4.726 -2.071 1.00 0.91 C ATOM 798 CG LYS A 50 9.408 3.899 -3.196 1.00 1.02 C ATOM 799 CD LYS A 50 10.486 3.151 -3.986 1.00 1.53 C ATOM 800 CE LYS A 50 9.830 2.408 -5.159 1.00 1.97 C ATOM 801 NZ LYS A 50 10.811 1.627 -5.939 1.00 2.89 N ATOM 0 H LYS A 50 9.784 5.227 0.471 1.00 0.71 H new ATOM 0 HA LYS A 50 8.986 6.553 -2.072 1.00 0.77 H new ATOM 0 HB2 LYS A 50 10.878 5.299 -2.471 1.00 0.91 H new ATOM 0 HB3 LYS A 50 10.447 4.055 -1.314 1.00 0.91 H new ATOM 0 HG2 LYS A 50 8.697 3.187 -2.776 1.00 1.02 H new ATOM 0 HG3 LYS A 50 8.847 4.553 -3.864 1.00 1.02 H new ATOM 0 HD2 LYS A 50 11.234 3.852 -4.357 1.00 1.53 H new ATOM 0 HD3 LYS A 50 11.005 2.445 -3.337 1.00 1.53 H new ATOM 0 HE2 LYS A 50 9.056 1.741 -4.778 1.00 1.97 H new ATOM 0 HE3 LYS A 50 9.337 3.127 -5.813 1.00 1.97 H new ATOM 0 HZ1 LYS A 50 10.326 1.142 -6.720 1.00 2.89 H new ATOM 0 HZ2 LYS A 50 11.535 2.266 -6.325 1.00 2.89 H new ATOM 0 HZ3 LYS A 50 11.264 0.923 -5.322 1.00 2.89 H new ATOM 815 N TYR A 51 6.814 5.373 -2.309 1.00 0.63 N ATOM 816 CA TYR A 51 5.429 4.968 -2.343 1.00 0.56 C ATOM 817 C TYR A 51 5.099 4.443 -3.728 1.00 0.58 C ATOM 818 O TYR A 51 5.739 4.805 -4.714 1.00 0.68 O ATOM 819 CB TYR A 51 4.556 6.182 -2.030 1.00 0.73 C ATOM 820 CG TYR A 51 4.523 6.553 -0.566 1.00 0.78 C ATOM 821 CD1 TYR A 51 3.560 5.960 0.269 1.00 1.62 C ATOM 822 CD2 TYR A 51 5.439 7.480 -0.036 1.00 2.24 C ATOM 823 CE1 TYR A 51 3.476 6.334 1.619 1.00 1.65 C ATOM 824 CE2 TYR A 51 5.367 7.840 1.320 1.00 2.35 C ATOM 825 CZ TYR A 51 4.372 7.281 2.142 1.00 1.09 C ATOM 826 OH TYR A 51 4.286 7.637 3.453 1.00 1.30 O ATOM 0 H TYR A 51 7.109 5.881 -3.143 1.00 0.63 H new ATOM 0 HA TYR A 51 5.246 4.184 -1.608 1.00 0.56 H new ATOM 0 HB2 TYR A 51 4.919 7.035 -2.603 1.00 0.73 H new ATOM 0 HB3 TYR A 51 3.539 5.982 -2.367 1.00 0.73 H new ATOM 0 HD1 TYR A 51 2.885 5.217 -0.128 1.00 1.62 H new ATOM 0 HD2 TYR A 51 6.197 7.914 -0.671 1.00 2.24 H new ATOM 0 HE1 TYR A 51 2.723 5.894 2.256 1.00 1.65 H new ATOM 0 HE2 TYR A 51 6.075 8.545 1.731 1.00 2.35 H new ATOM 0 HH TYR A 51 4.644 6.916 4.012 1.00 1.30 H new ATOM 836 N MET A 52 4.047 3.636 -3.795 1.00 0.64 N ATOM 837 CA MET A 52 3.342 3.344 -5.022 1.00 0.73 C ATOM 838 C MET A 52 1.864 3.256 -4.676 1.00 0.75 C ATOM 839 O MET A 52 1.516 3.168 -3.495 1.00 1.19 O ATOM 840 CB MET A 52 3.846 2.039 -5.642 1.00 0.87 C ATOM 841 CG MET A 52 3.843 0.888 -4.628 1.00 2.30 C ATOM 842 SD MET A 52 3.958 -0.757 -5.367 1.00 3.24 S ATOM 843 CE MET A 52 2.227 -1.002 -5.834 1.00 4.60 C ATOM 0 H MET A 52 3.659 3.161 -2.980 1.00 0.64 H new ATOM 0 HA MET A 52 3.513 4.125 -5.763 1.00 0.73 H new ATOM 0 HB2 MET A 52 3.219 1.775 -6.493 1.00 0.87 H new ATOM 0 HB3 MET A 52 4.857 2.184 -6.024 1.00 0.87 H new ATOM 0 HG2 MET A 52 4.678 1.023 -3.940 1.00 2.30 H new ATOM 0 HG3 MET A 52 2.930 0.944 -4.036 1.00 2.30 H new ATOM 0 HE1 MET A 52 2.113 -1.976 -6.309 1.00 4.60 H new ATOM 0 HE2 MET A 52 1.600 -0.957 -4.944 1.00 4.60 H new ATOM 0 HE3 MET A 52 1.924 -0.221 -6.531 1.00 4.60 H new ATOM 853 N CYS A 53 1.025 3.258 -5.710 1.00 0.48 N ATOM 854 CA CYS A 53 -0.421 3.163 -5.623 1.00 0.44 C ATOM 855 C CYS A 53 -0.843 2.104 -6.629 1.00 0.50 C ATOM 856 O CYS A 53 -0.173 1.922 -7.645 1.00 0.53 O ATOM 857 CB CYS A 53 -1.076 4.497 -6.014 1.00 0.43 C ATOM 858 SG CYS A 53 -0.206 5.991 -5.476 1.00 0.57 S ATOM 0 H CYS A 53 1.355 3.329 -6.672 1.00 0.48 H new ATOM 0 HA CYS A 53 -0.726 2.916 -4.606 1.00 0.44 H new ATOM 0 HB2 CYS A 53 -1.174 4.527 -7.099 1.00 0.43 H new ATOM 0 HB3 CYS A 53 -2.085 4.519 -5.602 1.00 0.43 H new ATOM 863 N CYS A 54 -1.961 1.435 -6.374 1.00 0.62 N ATOM 864 CA CYS A 54 -2.602 0.515 -7.302 1.00 0.62 C ATOM 865 C CYS A 54 -4.109 0.541 -7.015 1.00 0.62 C ATOM 866 O CYS A 54 -4.510 1.039 -5.961 1.00 0.51 O ATOM 867 CB CYS A 54 -1.923 -0.881 -7.225 1.00 0.65 C ATOM 868 SG CYS A 54 -1.744 -1.743 -5.627 1.00 0.64 S ATOM 0 H CYS A 54 -2.460 1.521 -5.489 1.00 0.62 H new ATOM 0 HA CYS A 54 -2.477 0.812 -8.343 1.00 0.62 H new ATOM 0 HB2 CYS A 54 -2.479 -1.545 -7.887 1.00 0.65 H new ATOM 0 HB3 CYS A 54 -0.923 -0.775 -7.646 1.00 0.65 H new ATOM 873 N ASN A 55 -4.903 -0.190 -7.812 1.00 0.63 N ATOM 874 CA ASN A 55 -6.322 -0.446 -7.533 1.00 0.54 C ATOM 875 C ASN A 55 -6.814 -1.775 -8.132 1.00 0.57 C ATOM 876 O ASN A 55 -7.456 -1.843 -9.173 1.00 0.59 O ATOM 877 CB ASN A 55 -7.172 0.698 -8.050 1.00 0.52 C ATOM 878 CG ASN A 55 -6.763 1.076 -9.470 1.00 0.60 C ATOM 879 OD1 ASN A 55 -7.382 0.681 -10.447 1.00 1.68 O ATOM 880 ND2 ASN A 55 -5.675 1.835 -9.588 1.00 2.08 N ATOM 0 H ASN A 55 -4.574 -0.623 -8.675 1.00 0.63 H new ATOM 0 HA ASN A 55 -6.423 -0.523 -6.450 1.00 0.54 H new ATOM 0 HB2 ASN A 55 -8.224 0.412 -8.033 1.00 0.52 H new ATOM 0 HB3 ASN A 55 -7.066 1.562 -7.394 1.00 0.52 H new ATOM 0 HD21 ASN A 55 -5.337 2.102 -10.513 1.00 2.08 H new ATOM 0 HD22 ASN A 55 -5.180 2.149 -8.754 1.00 2.08 H new ATOM 887 N THR A 56 -6.546 -2.853 -7.359 1.00 0.57 N ATOM 888 CA THR A 56 -6.615 -4.253 -7.792 1.00 0.52 C ATOM 889 C THR A 56 -6.472 -5.266 -6.632 1.00 0.50 C ATOM 890 O THR A 56 -5.868 -4.973 -5.600 1.00 0.47 O ATOM 891 CB THR A 56 -5.524 -4.508 -8.852 1.00 0.60 C ATOM 892 OG1 THR A 56 -4.380 -3.711 -8.603 1.00 0.67 O ATOM 893 CG2 THR A 56 -5.996 -4.160 -10.260 1.00 0.67 C ATOM 0 H THR A 56 -6.266 -2.760 -6.383 1.00 0.57 H new ATOM 0 HA THR A 56 -7.609 -4.410 -8.212 1.00 0.52 H new ATOM 0 HB THR A 56 -5.292 -5.571 -8.785 1.00 0.60 H new ATOM 0 HG1 THR A 56 -4.252 -3.616 -7.636 1.00 0.67 H new ATOM 0 HG21 THR A 56 -5.194 -4.356 -10.972 1.00 0.67 H new ATOM 0 HG22 THR A 56 -6.863 -4.769 -10.514 1.00 0.67 H new ATOM 0 HG23 THR A 56 -6.269 -3.105 -10.302 1.00 0.67 H new ATOM 901 N ASN A 57 -7.036 -6.472 -6.809 1.00 0.59 N ATOM 902 CA ASN A 57 -7.057 -7.542 -5.809 1.00 0.69 C ATOM 903 C ASN A 57 -5.641 -7.994 -5.466 1.00 0.71 C ATOM 904 O ASN A 57 -4.971 -8.569 -6.318 1.00 0.82 O ATOM 905 CB ASN A 57 -7.843 -8.758 -6.327 1.00 0.85 C ATOM 906 CG ASN A 57 -9.322 -8.447 -6.505 1.00 1.62 C ATOM 907 OD1 ASN A 57 -9.752 -8.062 -7.585 1.00 3.21 O ATOM 908 ND2 ASN A 57 -10.113 -8.590 -5.445 1.00 2.05 N ATOM 0 H ASN A 57 -7.502 -6.733 -7.678 1.00 0.59 H new ATOM 0 HA ASN A 57 -7.541 -7.142 -4.918 1.00 0.69 H new ATOM 0 HB2 ASN A 57 -7.423 -9.082 -7.279 1.00 0.85 H new ATOM 0 HB3 ASN A 57 -7.728 -9.588 -5.630 1.00 0.85 H new ATOM 0 HD21 ASN A 57 -11.108 -8.377 -5.519 1.00 2.05 H new ATOM 0 HD22 ASN A 57 -9.725 -8.913 -4.559 1.00 2.05 H new ATOM 915 N LYS A 58 -5.202 -7.781 -4.220 1.00 0.72 N ATOM 916 CA LYS A 58 -3.904 -8.262 -3.750 1.00 0.80 C ATOM 917 C LYS A 58 -2.761 -7.788 -4.657 1.00 0.77 C ATOM 918 O LYS A 58 -1.828 -8.535 -4.939 1.00 0.87 O ATOM 919 CB LYS A 58 -3.948 -9.788 -3.534 1.00 0.89 C ATOM 920 CG LYS A 58 -4.753 -10.143 -2.273 1.00 1.13 C ATOM 921 CD LYS A 58 -4.764 -11.665 -2.061 1.00 1.31 C ATOM 922 CE LYS A 58 -5.194 -12.045 -0.631 1.00 1.71 C ATOM 923 NZ LYS A 58 -4.059 -11.995 0.324 1.00 2.59 N ATOM 0 H LYS A 58 -5.736 -7.273 -3.515 1.00 0.72 H new ATOM 0 HA LYS A 58 -3.688 -7.819 -2.778 1.00 0.80 H new ATOM 0 HB2 LYS A 58 -4.396 -10.269 -4.403 1.00 0.89 H new ATOM 0 HB3 LYS A 58 -2.933 -10.175 -3.443 1.00 0.89 H new ATOM 0 HG2 LYS A 58 -4.317 -9.651 -1.404 1.00 1.13 H new ATOM 0 HG3 LYS A 58 -5.774 -9.775 -2.369 1.00 1.13 H new ATOM 0 HD2 LYS A 58 -5.443 -12.126 -2.778 1.00 1.31 H new ATOM 0 HD3 LYS A 58 -3.770 -12.066 -2.259 1.00 1.31 H new ATOM 0 HE2 LYS A 58 -5.979 -11.367 -0.296 1.00 1.71 H new ATOM 0 HE3 LYS A 58 -5.620 -13.048 -0.635 1.00 1.71 H new ATOM 0 HZ1 LYS A 58 -4.425 -11.919 1.295 1.00 2.59 H new ATOM 0 HZ2 LYS A 58 -3.492 -12.862 0.235 1.00 2.59 H new ATOM 0 HZ3 LYS A 58 -3.464 -11.169 0.113 1.00 2.59 H new ATOM 937 N CYS A 59 -2.817 -6.515 -5.056 1.00 0.71 N ATOM 938 CA CYS A 59 -1.724 -5.836 -5.746 1.00 0.73 C ATOM 939 C CYS A 59 -0.671 -5.374 -4.745 1.00 0.83 C ATOM 940 O CYS A 59 0.528 -5.512 -4.985 1.00 1.23 O ATOM 941 CB CYS A 59 -2.269 -4.670 -6.575 1.00 0.74 C ATOM 942 SG CYS A 59 -3.104 -3.322 -5.684 1.00 1.69 S ATOM 0 H CYS A 59 -3.633 -5.922 -4.906 1.00 0.71 H new ATOM 0 HA CYS A 59 -1.242 -6.534 -6.430 1.00 0.73 H new ATOM 0 HB2 CYS A 59 -1.439 -4.239 -7.135 1.00 0.74 H new ATOM 0 HB3 CYS A 59 -2.970 -5.075 -7.305 1.00 0.74 H new ATOM 947 N ASN A 60 -1.115 -4.836 -3.609 1.00 0.78 N ATOM 948 CA ASN A 60 -0.240 -4.503 -2.500 1.00 0.88 C ATOM 949 C ASN A 60 -0.075 -5.746 -1.632 1.00 1.45 C ATOM 950 O ASN A 60 1.059 -6.038 -1.238 1.00 2.20 O ATOM 951 CB ASN A 60 -0.838 -3.350 -1.696 1.00 1.04 C ATOM 952 CG ASN A 60 -0.180 -3.203 -0.324 1.00 1.30 C ATOM 953 OD1 ASN A 60 1.039 -3.340 -0.171 1.00 2.56 O ATOM 954 ND2 ASN A 60 -0.989 -2.951 0.698 1.00 1.10 N ATOM 0 H ASN A 60 -2.097 -4.620 -3.438 1.00 0.78 H new ATOM 0 HA ASN A 60 0.736 -4.184 -2.865 1.00 0.88 H new ATOM 0 HB2 ASN A 60 -0.722 -2.421 -2.254 1.00 1.04 H new ATOM 0 HB3 ASN A 60 -1.908 -3.514 -1.569 1.00 1.04 H new ATOM 0 HD21 ASN A 60 -0.609 -2.865 1.641 1.00 1.10 H new ATOM 0 HD22 ASN A 60 -1.991 -2.843 0.541 1.00 1.10 H new