USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 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= 2.23 K(o=3.7,f=-7.2!) USER MOD Set 1.2: A 58 LYS NZ :NH3+ -176:sc= 1.49 (180deg=0.291) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.327 K(o=1.1,f=-5.5!) USER MOD Set 2.2: A 12 LYS NZ :NH3+ -139:sc= 0.751 (180deg=0.991) USER MOD Single : A 1 LEU N :NH3+ 133:sc= 0.127 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= 1.13 (180deg=0.508) USER MOD Single : A 19 ASN : amide:sc= -0.702 X(o=-0.7,f=-0.55) USER MOD Single : A 22 TYR OH : rot 40:sc= 0.823 USER MOD Single : A 23 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.029) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0398 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+ -165:sc= 1.26 (180deg=0.864) USER MOD Single : A 45 SER OG : rot 92:sc= 1.73 USER MOD Single : A 46 SER OG : rot -27:sc= 1.77 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 89:sc= 0.928 USER MOD Single : A 52 MET CE :methyl -119:sc= 0 (180deg=-0.00263) USER MOD Single : A 55 ASN : amide:sc= -1.18 K(o=-1.2,f=-6.5!) USER MOD Single : A 56 THR OG1 : rot -170:sc= -0.431 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 60 ASN : amide:sc= -0.67 K(o=-0.67,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.486 -4.922 -3.945 1.00 1.23 N ATOM 2 CA LEU A 1 -11.019 -4.794 -3.912 1.00 1.01 C ATOM 3 C LEU A 1 -10.552 -5.258 -2.542 1.00 0.90 C ATOM 4 O LEU A 1 -11.290 -5.047 -1.579 1.00 0.94 O ATOM 5 CB LEU A 1 -10.612 -3.333 -4.148 1.00 0.84 C ATOM 6 CG LEU A 1 -9.120 -3.052 -3.906 1.00 0.61 C ATOM 7 CD1 LEU A 1 -8.254 -3.659 -5.011 1.00 0.72 C ATOM 8 CD2 LEU A 1 -8.917 -1.538 -3.898 1.00 0.51 C ATOM 0 H1 LEU A 1 -12.902 -4.051 -4.331 1.00 1.23 H new ATOM 0 H2 LEU A 1 -12.751 -5.728 -4.546 1.00 1.23 H new ATOM 0 H3 LEU A 1 -12.843 -5.078 -2.981 1.00 1.23 H new ATOM 0 HA LEU A 1 -10.562 -5.398 -4.695 1.00 1.01 H new ATOM 0 HB2 LEU A 1 -10.861 -3.058 -5.173 1.00 0.84 H new ATOM 0 HB3 LEU A 1 -11.203 -2.692 -3.494 1.00 0.84 H new ATOM 0 HG LEU A 1 -8.825 -3.499 -2.956 1.00 0.61 H new ATOM 0 HD11 LEU A 1 -7.205 -3.443 -4.811 1.00 0.72 H new ATOM 0 HD12 LEU A 1 -8.403 -4.738 -5.039 1.00 0.72 H new ATOM 0 HD13 LEU A 1 -8.536 -3.229 -5.972 1.00 0.72 H new ATOM 0 HD21 LEU A 1 -7.864 -1.313 -3.728 1.00 0.51 H new ATOM 0 HD22 LEU A 1 -9.226 -1.124 -4.858 1.00 0.51 H new ATOM 0 HD23 LEU A 1 -9.516 -1.095 -3.103 1.00 0.51 H new ATOM 20 N LYS A 2 -9.378 -5.885 -2.458 1.00 0.83 N ATOM 21 CA LYS A 2 -8.746 -6.264 -1.207 1.00 0.73 C ATOM 22 C LYS A 2 -7.261 -5.933 -1.286 1.00 0.67 C ATOM 23 O LYS A 2 -6.658 -6.064 -2.352 1.00 0.88 O ATOM 24 CB LYS A 2 -8.939 -7.765 -0.966 1.00 1.03 C ATOM 25 CG LYS A 2 -10.412 -8.074 -0.689 1.00 1.12 C ATOM 26 CD LYS A 2 -10.659 -9.567 -0.448 1.00 1.18 C ATOM 27 CE LYS A 2 -10.694 -10.350 -1.771 1.00 1.90 C ATOM 28 NZ LYS A 2 -11.082 -11.762 -1.566 1.00 2.60 N ATOM 0 H LYS A 2 -8.833 -6.146 -3.280 1.00 0.83 H new ATOM 0 HA LYS A 2 -9.198 -5.716 -0.380 1.00 0.73 H new ATOM 0 HB2 LYS A 2 -8.600 -8.326 -1.837 1.00 1.03 H new ATOM 0 HB3 LYS A 2 -8.328 -8.086 -0.122 1.00 1.03 H new ATOM 0 HG2 LYS A 2 -10.742 -7.508 0.183 1.00 1.12 H new ATOM 0 HG3 LYS A 2 -11.016 -7.740 -1.533 1.00 1.12 H new ATOM 0 HD2 LYS A 2 -9.874 -9.968 0.194 1.00 1.18 H new ATOM 0 HD3 LYS A 2 -11.603 -9.701 0.081 1.00 1.18 H new ATOM 0 HE2 LYS A 2 -11.398 -9.876 -2.455 1.00 1.90 H new ATOM 0 HE3 LYS A 2 -9.713 -10.308 -2.244 1.00 1.90 H new ATOM 0 HZ1 LYS A 2 -11.094 -12.255 -2.482 1.00 2.60 H new ATOM 0 HZ2 LYS A 2 -10.396 -12.222 -0.934 1.00 2.60 H new ATOM 0 HZ3 LYS A 2 -12.029 -11.803 -1.138 1.00 2.60 H new ATOM 42 N CYS A 3 -6.681 -5.524 -0.156 1.00 0.63 N ATOM 43 CA CYS A 3 -5.275 -5.159 -0.058 1.00 0.85 C ATOM 44 C CYS A 3 -4.683 -5.900 1.134 1.00 0.80 C ATOM 45 O CYS A 3 -5.387 -6.160 2.112 1.00 0.90 O ATOM 46 CB CYS A 3 -5.121 -3.644 0.125 1.00 1.06 C ATOM 47 SG CYS A 3 -5.963 -2.583 -1.078 1.00 1.59 S ATOM 0 H CYS A 3 -7.186 -5.437 0.726 1.00 0.63 H new ATOM 0 HA CYS A 3 -4.752 -5.434 -0.974 1.00 0.85 H new ATOM 0 HB2 CYS A 3 -5.484 -3.384 1.119 1.00 1.06 H new ATOM 0 HB3 CYS A 3 -4.058 -3.406 0.102 1.00 1.06 H new ATOM 52 N ASN A 4 -3.398 -6.252 1.047 1.00 0.80 N ATOM 53 CA ASN A 4 -2.658 -6.842 2.158 1.00 0.94 C ATOM 54 C ASN A 4 -2.386 -5.762 3.204 1.00 0.99 C ATOM 55 O ASN A 4 -2.314 -4.584 2.849 1.00 1.06 O ATOM 56 CB ASN A 4 -1.343 -7.455 1.659 1.00 1.14 C ATOM 57 CG ASN A 4 -1.575 -8.691 0.792 1.00 1.33 C ATOM 58 OD1 ASN A 4 -2.281 -9.622 1.190 1.00 1.87 O ATOM 59 ND2 ASN A 4 -1.000 -8.715 -0.406 1.00 1.32 N ATOM 0 H ASN A 4 -2.842 -6.134 0.200 1.00 0.80 H new ATOM 0 HA ASN A 4 -3.250 -7.639 2.608 1.00 0.94 H new ATOM 0 HB2 ASN A 4 -0.791 -6.710 1.086 1.00 1.14 H new ATOM 0 HB3 ASN A 4 -0.722 -7.724 2.514 1.00 1.14 H new ATOM 0 HD21 ASN A 4 -1.137 -9.517 -1.022 1.00 1.32 H new ATOM 0 HD22 ASN A 4 -0.421 -7.932 -0.710 1.00 1.32 H new ATOM 66 N GLN A 5 -2.227 -6.148 4.478 1.00 1.25 N ATOM 67 CA GLN A 5 -1.734 -5.236 5.501 1.00 1.50 C ATOM 68 C GLN A 5 -0.641 -5.931 6.292 1.00 1.81 C ATOM 69 O GLN A 5 -0.714 -7.138 6.512 1.00 2.49 O ATOM 70 CB GLN A 5 -2.849 -4.786 6.433 1.00 2.23 C ATOM 71 CG GLN A 5 -4.092 -4.371 5.648 1.00 2.77 C ATOM 72 CD GLN A 5 -5.154 -3.877 6.608 1.00 3.77 C ATOM 73 OE1 GLN A 5 -5.803 -4.674 7.278 1.00 4.31 O ATOM 74 NE2 GLN A 5 -5.321 -2.563 6.712 1.00 4.84 N ATOM 0 H GLN A 5 -2.435 -7.087 4.817 1.00 1.25 H new ATOM 0 HA GLN A 5 -1.337 -4.345 5.014 1.00 1.50 H new ATOM 0 HB2 GLN A 5 -3.102 -5.595 7.119 1.00 2.23 H new ATOM 0 HB3 GLN A 5 -2.503 -3.950 7.040 1.00 2.23 H new ATOM 0 HG2 GLN A 5 -3.839 -3.587 4.934 1.00 2.77 H new ATOM 0 HG3 GLN A 5 -4.471 -5.216 5.073 1.00 2.77 H new ATOM 0 HE21 GLN A 5 -4.763 -1.931 6.138 1.00 4.84 H new ATOM 0 HE22 GLN A 5 -6.007 -2.186 7.366 1.00 4.84 H new ATOM 83 N LEU A 6 0.374 -5.155 6.674 1.00 1.77 N ATOM 84 CA LEU A 6 1.701 -5.655 7.009 1.00 1.92 C ATOM 85 C LEU A 6 2.125 -6.825 6.107 1.00 1.75 C ATOM 86 O LEU A 6 1.738 -6.889 4.941 1.00 2.17 O ATOM 87 CB LEU A 6 1.777 -5.958 8.512 1.00 2.39 C ATOM 88 CG LEU A 6 1.355 -4.756 9.366 1.00 2.36 C ATOM 89 CD1 LEU A 6 1.445 -5.159 10.839 1.00 3.02 C ATOM 90 CD2 LEU A 6 2.245 -3.536 9.091 1.00 2.19 C ATOM 0 H LEU A 6 0.292 -4.142 6.760 1.00 1.77 H new ATOM 0 HA LEU A 6 2.439 -4.879 6.804 1.00 1.92 H new ATOM 0 HB2 LEU A 6 1.136 -6.809 8.743 1.00 2.39 H new ATOM 0 HB3 LEU A 6 2.795 -6.247 8.772 1.00 2.39 H new ATOM 0 HG LEU A 6 0.333 -4.474 9.112 1.00 2.36 H new ATOM 0 HD11 LEU A 6 1.149 -4.317 11.465 1.00 3.02 H new ATOM 0 HD12 LEU A 6 0.781 -6.003 11.027 1.00 3.02 H new ATOM 0 HD13 LEU A 6 2.470 -5.445 11.076 1.00 3.02 H new ATOM 0 HD21 LEU A 6 1.920 -2.701 9.712 1.00 2.19 H new ATOM 0 HD22 LEU A 6 3.281 -3.781 9.326 1.00 2.19 H new ATOM 0 HD23 LEU A 6 2.167 -3.258 8.040 1.00 2.19 H new ATOM 102 N ILE A 7 2.962 -7.722 6.626 1.00 1.60 N ATOM 103 CA ILE A 7 3.501 -8.878 5.921 1.00 1.78 C ATOM 104 C ILE A 7 2.498 -10.031 5.776 1.00 1.87 C ATOM 105 O ILE A 7 2.330 -10.558 4.676 1.00 2.20 O ATOM 106 CB ILE A 7 4.902 -9.302 6.456 1.00 1.99 C ATOM 107 CG1 ILE A 7 4.982 -10.770 6.940 1.00 3.25 C ATOM 108 CG2 ILE A 7 5.464 -8.332 7.514 1.00 3.38 C ATOM 109 CD1 ILE A 7 6.392 -11.215 7.331 1.00 3.63 C ATOM 0 H ILE A 7 3.295 -7.658 7.588 1.00 1.60 H new ATOM 0 HA ILE A 7 3.675 -8.556 4.894 1.00 1.78 H new ATOM 0 HB ILE A 7 5.547 -9.239 5.580 1.00 1.99 H new ATOM 0 HG12 ILE A 7 4.320 -10.897 7.797 1.00 3.25 H new ATOM 0 HG13 ILE A 7 4.610 -11.424 6.151 1.00 3.25 H new ATOM 0 HG21 ILE A 7 6.441 -8.683 7.847 1.00 3.38 H new ATOM 0 HG22 ILE A 7 5.564 -7.337 7.079 1.00 3.38 H new ATOM 0 HG23 ILE A 7 4.785 -8.289 8.365 1.00 3.38 H new ATOM 0 HD11 ILE A 7 6.368 -12.254 7.659 1.00 3.63 H new ATOM 0 HD12 ILE A 7 7.055 -11.122 6.471 1.00 3.63 H new ATOM 0 HD13 ILE A 7 6.760 -10.587 8.142 1.00 3.63 H new ATOM 121 N PRO A 8 1.881 -10.463 6.881 1.00 1.75 N ATOM 122 CA PRO A 8 1.131 -11.693 6.962 1.00 1.90 C ATOM 123 C PRO A 8 -0.245 -11.549 6.308 1.00 1.81 C ATOM 124 O PRO A 8 -0.733 -10.438 6.087 1.00 1.78 O ATOM 125 CB PRO A 8 1.010 -12.009 8.457 1.00 2.07 C ATOM 126 CG PRO A 8 1.273 -10.687 9.178 1.00 1.95 C ATOM 127 CD PRO A 8 1.890 -9.764 8.140 1.00 1.70 C ATOM 0 HA PRO A 8 1.631 -12.500 6.426 1.00 1.90 H new ATOM 0 HB2 PRO A 8 0.020 -12.396 8.697 1.00 2.07 H new ATOM 0 HB3 PRO A 8 1.731 -12.769 8.757 1.00 2.07 H new ATOM 0 HG2 PRO A 8 0.348 -10.267 9.574 1.00 1.95 H new ATOM 0 HG3 PRO A 8 1.946 -10.830 10.023 1.00 1.95 H new ATOM 0 HD2 PRO A 8 1.324 -8.836 8.067 1.00 1.70 H new ATOM 0 HD3 PRO A 8 2.908 -9.495 8.422 1.00 1.70 H new ATOM 135 N PRO A 9 -0.907 -12.680 6.028 1.00 1.90 N ATOM 136 CA PRO A 9 -2.267 -12.684 5.536 1.00 2.04 C ATOM 137 C PRO A 9 -3.242 -12.272 6.644 1.00 2.18 C ATOM 138 O PRO A 9 -3.962 -13.102 7.192 1.00 3.07 O ATOM 139 CB PRO A 9 -2.515 -14.095 4.993 1.00 2.20 C ATOM 140 CG PRO A 9 -1.458 -14.981 5.659 1.00 2.21 C ATOM 141 CD PRO A 9 -0.383 -14.027 6.182 1.00 2.11 C ATOM 0 HA PRO A 9 -2.426 -11.956 4.741 1.00 2.04 H new ATOM 0 HB2 PRO A 9 -3.522 -14.437 5.233 1.00 2.20 H new ATOM 0 HB3 PRO A 9 -2.421 -14.120 3.907 1.00 2.20 H new ATOM 0 HG2 PRO A 9 -1.892 -15.564 6.471 1.00 2.21 H new ATOM 0 HG3 PRO A 9 -1.038 -15.691 4.947 1.00 2.21 H new ATOM 0 HD2 PRO A 9 -0.156 -14.236 7.227 1.00 2.11 H new ATOM 0 HD3 PRO A 9 0.545 -14.147 5.624 1.00 2.11 H new ATOM 149 N PHE A 10 -3.316 -10.964 6.907 1.00 1.77 N ATOM 150 CA PHE A 10 -4.466 -10.354 7.565 1.00 1.83 C ATOM 151 C PHE A 10 -5.335 -9.682 6.528 1.00 1.65 C ATOM 152 O PHE A 10 -6.534 -9.947 6.490 1.00 2.81 O ATOM 153 CB PHE A 10 -4.044 -9.336 8.622 1.00 2.13 C ATOM 154 CG PHE A 10 -3.214 -9.919 9.741 1.00 2.03 C ATOM 155 CD1 PHE A 10 -3.587 -11.143 10.330 1.00 2.66 C ATOM 156 CD2 PHE A 10 -2.117 -9.203 10.246 1.00 2.84 C ATOM 157 CE1 PHE A 10 -2.818 -11.688 11.368 1.00 3.09 C ATOM 158 CE2 PHE A 10 -1.385 -9.720 11.329 1.00 3.13 C ATOM 159 CZ PHE A 10 -1.711 -10.979 11.863 1.00 2.87 C ATOM 0 H PHE A 10 -2.578 -10.301 6.668 1.00 1.77 H new ATOM 0 HA PHE A 10 -5.023 -11.142 8.071 1.00 1.83 H new ATOM 0 HB2 PHE A 10 -3.476 -8.541 8.139 1.00 2.13 H new ATOM 0 HB3 PHE A 10 -4.937 -8.878 9.047 1.00 2.13 H new ATOM 0 HD1 PHE A 10 -4.467 -11.663 9.981 1.00 2.66 H new ATOM 0 HD2 PHE A 10 -1.837 -8.258 9.804 1.00 2.84 H new ATOM 0 HE1 PHE A 10 -3.076 -12.650 11.786 1.00 3.09 H new ATOM 0 HE2 PHE A 10 -0.571 -9.149 11.751 1.00 3.13 H new ATOM 0 HZ PHE A 10 -1.110 -11.401 12.655 1.00 2.87 H new ATOM 169 N TRP A 11 -4.712 -8.832 5.696 1.00 1.59 N ATOM 170 CA TRP A 11 -5.381 -8.139 4.604 1.00 1.34 C ATOM 171 C TRP A 11 -6.628 -7.394 5.108 1.00 1.49 C ATOM 172 O TRP A 11 -6.863 -7.299 6.315 1.00 2.25 O ATOM 173 CB TRP A 11 -5.605 -9.108 3.411 1.00 1.28 C ATOM 174 CG TRP A 11 -6.386 -10.373 3.644 1.00 1.40 C ATOM 175 CD1 TRP A 11 -5.886 -11.535 4.128 1.00 1.74 C ATOM 176 CD2 TRP A 11 -7.822 -10.598 3.495 1.00 1.30 C ATOM 177 NE1 TRP A 11 -6.910 -12.432 4.343 1.00 1.87 N ATOM 178 CE2 TRP A 11 -8.130 -11.905 3.975 1.00 1.61 C ATOM 179 CE3 TRP A 11 -8.898 -9.822 3.015 1.00 1.14 C ATOM 180 CZ2 TRP A 11 -9.441 -12.404 4.006 1.00 1.70 C ATOM 181 CZ3 TRP A 11 -10.220 -10.306 3.054 1.00 1.31 C ATOM 182 CH2 TRP A 11 -10.492 -11.597 3.542 1.00 1.54 C ATOM 0 H TRP A 11 -3.719 -8.610 5.771 1.00 1.59 H new ATOM 0 HA TRP A 11 -4.744 -7.349 4.206 1.00 1.34 H new ATOM 0 HB2 TRP A 11 -6.108 -8.550 2.622 1.00 1.28 H new ATOM 0 HB3 TRP A 11 -4.625 -9.391 3.026 1.00 1.28 H new ATOM 0 HD1 TRP A 11 -4.841 -11.730 4.317 1.00 1.74 H new ATOM 0 HE1 TRP A 11 -6.782 -13.368 4.726 1.00 1.87 H new ATOM 0 HE3 TRP A 11 -8.705 -8.839 2.611 1.00 1.14 H new ATOM 0 HZ2 TRP A 11 -9.639 -13.397 4.382 1.00 1.70 H new ATOM 0 HZ3 TRP A 11 -11.030 -9.682 2.707 1.00 1.31 H new ATOM 0 HH2 TRP A 11 -11.507 -11.966 3.560 1.00 1.54 H new ATOM 192 N LYS A 12 -7.420 -6.825 4.201 1.00 0.96 N ATOM 193 CA LYS A 12 -8.841 -6.600 4.438 1.00 1.05 C ATOM 194 C LYS A 12 -9.491 -6.099 3.154 1.00 0.83 C ATOM 195 O LYS A 12 -8.799 -5.734 2.199 1.00 0.70 O ATOM 196 CB LYS A 12 -9.096 -5.642 5.620 1.00 1.75 C ATOM 197 CG LYS A 12 -9.792 -6.377 6.779 1.00 2.87 C ATOM 198 CD LYS A 12 -9.899 -5.504 8.039 1.00 3.47 C ATOM 199 CE LYS A 12 -8.539 -5.068 8.601 1.00 3.71 C ATOM 200 NZ LYS A 12 -7.566 -6.180 8.666 1.00 4.45 N ATOM 0 H LYS A 12 -7.095 -6.509 3.287 1.00 0.96 H new ATOM 0 HA LYS A 12 -9.297 -7.548 4.723 1.00 1.05 H new ATOM 0 HB2 LYS A 12 -8.151 -5.223 5.965 1.00 1.75 H new ATOM 0 HB3 LYS A 12 -9.714 -4.807 5.290 1.00 1.75 H new ATOM 0 HG2 LYS A 12 -10.790 -6.683 6.466 1.00 2.87 H new ATOM 0 HG3 LYS A 12 -9.239 -7.286 7.015 1.00 2.87 H new ATOM 0 HD2 LYS A 12 -10.488 -4.617 7.807 1.00 3.47 H new ATOM 0 HD3 LYS A 12 -10.441 -6.055 8.808 1.00 3.47 H new ATOM 0 HE2 LYS A 12 -8.132 -4.270 7.979 1.00 3.71 H new ATOM 0 HE3 LYS A 12 -8.679 -4.654 9.600 1.00 3.71 H new ATOM 0 HZ1 LYS A 12 -7.031 -6.122 9.556 1.00 4.45 H new ATOM 0 HZ2 LYS A 12 -8.073 -7.087 8.625 1.00 4.45 H new ATOM 0 HZ3 LYS A 12 -6.909 -6.114 7.862 1.00 4.45 H new ATOM 214 N THR A 13 -10.824 -6.095 3.152 1.00 0.92 N ATOM 215 CA THR A 13 -11.622 -5.395 2.164 1.00 0.83 C ATOM 216 C THR A 13 -11.632 -3.913 2.535 1.00 0.76 C ATOM 217 O THR A 13 -11.688 -3.565 3.715 1.00 0.97 O ATOM 218 CB THR A 13 -13.033 -5.996 2.130 1.00 1.14 C ATOM 219 OG1 THR A 13 -12.924 -7.401 1.997 1.00 1.30 O ATOM 220 CG2 THR A 13 -13.842 -5.447 0.952 1.00 1.18 C ATOM 0 H THR A 13 -11.381 -6.587 3.850 1.00 0.92 H new ATOM 0 HA THR A 13 -11.205 -5.501 1.163 1.00 0.83 H new ATOM 0 HB THR A 13 -13.547 -5.730 3.054 1.00 1.14 H new ATOM 0 HG1 THR A 13 -13.820 -7.798 1.976 1.00 1.30 H new ATOM 0 HG21 THR A 13 -14.837 -5.892 0.955 1.00 1.18 H new ATOM 0 HG22 THR A 13 -13.928 -4.364 1.043 1.00 1.18 H new ATOM 0 HG23 THR A 13 -13.337 -5.693 0.018 1.00 1.18 H new ATOM 228 N CYS A 14 -11.538 -3.042 1.533 1.00 0.62 N ATOM 229 CA CYS A 14 -11.417 -1.609 1.753 1.00 0.62 C ATOM 230 C CYS A 14 -12.802 -1.007 2.027 1.00 0.70 C ATOM 231 O CYS A 14 -13.772 -1.453 1.415 1.00 0.81 O ATOM 232 CB CYS A 14 -10.805 -0.946 0.519 1.00 0.71 C ATOM 233 SG CYS A 14 -9.321 -1.683 -0.193 1.00 1.05 S ATOM 0 H CYS A 14 -11.544 -3.312 0.549 1.00 0.62 H new ATOM 0 HA CYS A 14 -10.771 -1.434 2.613 1.00 0.62 H new ATOM 0 HB2 CYS A 14 -11.569 -0.918 -0.258 1.00 0.71 H new ATOM 0 HB3 CYS A 14 -10.574 0.088 0.776 1.00 0.71 H new ATOM 238 N PRO A 15 -12.932 -0.014 2.925 1.00 0.77 N ATOM 239 CA PRO A 15 -14.215 0.609 3.199 1.00 0.94 C ATOM 240 C PRO A 15 -14.617 1.566 2.070 1.00 0.91 C ATOM 241 O PRO A 15 -13.770 2.168 1.407 1.00 0.82 O ATOM 242 CB PRO A 15 -14.066 1.327 4.543 1.00 1.13 C ATOM 243 CG PRO A 15 -12.561 1.500 4.748 1.00 1.04 C ATOM 244 CD PRO A 15 -11.885 0.531 3.775 1.00 0.82 C ATOM 0 HA PRO A 15 -15.015 -0.130 3.251 1.00 0.94 H new ATOM 0 HB2 PRO A 15 -14.574 2.291 4.531 1.00 1.13 H new ATOM 0 HB3 PRO A 15 -14.508 0.744 5.351 1.00 1.13 H new ATOM 0 HG2 PRO A 15 -12.256 2.527 4.549 1.00 1.04 H new ATOM 0 HG3 PRO A 15 -12.280 1.278 5.777 1.00 1.04 H new ATOM 0 HD2 PRO A 15 -11.132 1.046 3.178 1.00 0.82 H new ATOM 0 HD3 PRO A 15 -11.373 -0.265 4.316 1.00 0.82 H new ATOM 252 N LYS A 16 -15.929 1.719 1.861 1.00 1.09 N ATOM 253 CA LYS A 16 -16.456 2.594 0.827 1.00 1.13 C ATOM 254 C LYS A 16 -16.009 4.028 1.106 1.00 1.18 C ATOM 255 O LYS A 16 -16.376 4.603 2.126 1.00 1.54 O ATOM 256 CB LYS A 16 -17.978 2.470 0.748 1.00 1.41 C ATOM 257 CG LYS A 16 -18.534 3.281 -0.430 1.00 1.55 C ATOM 258 CD LYS A 16 -20.049 3.077 -0.545 1.00 2.53 C ATOM 259 CE LYS A 16 -20.604 3.896 -1.719 1.00 3.03 C ATOM 260 NZ LYS A 16 -22.063 3.729 -1.871 1.00 3.90 N ATOM 0 H LYS A 16 -16.646 1.239 2.405 1.00 1.09 H new ATOM 0 HA LYS A 16 -16.063 2.299 -0.146 1.00 1.13 H new ATOM 0 HB2 LYS A 16 -18.256 1.422 0.636 1.00 1.41 H new ATOM 0 HB3 LYS A 16 -18.424 2.821 1.679 1.00 1.41 H new ATOM 0 HG2 LYS A 16 -18.312 4.339 -0.290 1.00 1.55 H new ATOM 0 HG3 LYS A 16 -18.047 2.973 -1.355 1.00 1.55 H new ATOM 0 HD2 LYS A 16 -20.271 2.020 -0.692 1.00 2.53 H new ATOM 0 HD3 LYS A 16 -20.536 3.380 0.382 1.00 2.53 H new ATOM 0 HE2 LYS A 16 -20.374 4.950 -1.566 1.00 3.03 H new ATOM 0 HE3 LYS A 16 -20.107 3.592 -2.640 1.00 3.03 H new ATOM 0 HZ1 LYS A 16 -22.396 4.299 -2.675 1.00 3.90 H new ATOM 0 HZ2 LYS A 16 -22.282 2.727 -2.043 1.00 3.90 H new ATOM 0 HZ3 LYS A 16 -22.541 4.043 -1.002 1.00 3.90 H new ATOM 274 N GLY A 17 -15.208 4.584 0.197 1.00 1.03 N ATOM 275 CA GLY A 17 -14.518 5.842 0.380 1.00 1.17 C ATOM 276 C GLY A 17 -13.059 5.703 -0.040 1.00 0.77 C ATOM 277 O GLY A 17 -12.456 6.681 -0.470 1.00 1.03 O ATOM 0 H GLY A 17 -15.022 4.153 -0.709 1.00 1.03 H new ATOM 0 HA2 GLY A 17 -15.002 6.621 -0.210 1.00 1.17 H new ATOM 0 HA3 GLY A 17 -14.577 6.150 1.424 1.00 1.17 H new ATOM 281 N LYS A 18 -12.492 4.494 0.060 1.00 0.64 N ATOM 282 CA LYS A 18 -11.108 4.256 -0.312 1.00 0.79 C ATOM 283 C LYS A 18 -10.978 2.907 -0.998 1.00 0.85 C ATOM 284 O LYS A 18 -11.359 1.896 -0.422 1.00 1.27 O ATOM 285 CB LYS A 18 -10.224 4.375 0.933 1.00 1.07 C ATOM 286 CG LYS A 18 -10.480 3.304 2.000 1.00 1.70 C ATOM 287 CD LYS A 18 -9.804 3.654 3.333 1.00 1.22 C ATOM 288 CE LYS A 18 -8.290 3.680 3.250 1.00 2.18 C ATOM 289 NZ LYS A 18 -7.603 2.844 4.255 1.00 3.28 N ATOM 0 H LYS A 18 -12.982 3.666 0.399 1.00 0.64 H new ATOM 0 HA LYS A 18 -10.772 5.006 -1.028 1.00 0.79 H new ATOM 0 HB2 LYS A 18 -9.179 4.323 0.627 1.00 1.07 H new ATOM 0 HB3 LYS A 18 -10.377 5.358 1.379 1.00 1.07 H new ATOM 0 HG2 LYS A 18 -11.553 3.194 2.155 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -10.109 2.342 1.646 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -10.159 4.629 3.667 1.00 1.22 H new ATOM 0 HD3 LYS A 18 -10.107 2.928 4.088 1.00 1.22 H new ATOM 0 HE2 LYS A 18 -7.988 3.351 2.256 1.00 2.18 H new ATOM 0 HE3 LYS A 18 -7.951 4.710 3.361 1.00 2.18 H new ATOM 0 HZ1 LYS A 18 -6.651 2.602 3.913 1.00 3.28 H new ATOM 0 HZ2 LYS A 18 -7.527 3.369 5.150 1.00 3.28 H new ATOM 0 HZ3 LYS A 18 -8.147 1.971 4.411 1.00 3.28 H new ATOM 303 N ASN A 19 -10.455 2.880 -2.227 1.00 0.68 N ATOM 304 CA ASN A 19 -10.194 1.625 -2.920 1.00 0.62 C ATOM 305 C ASN A 19 -8.986 1.771 -3.839 1.00 0.61 C ATOM 306 O ASN A 19 -9.025 1.331 -4.985 1.00 0.68 O ATOM 307 CB ASN A 19 -11.413 1.111 -3.710 1.00 0.73 C ATOM 308 CG ASN A 19 -12.694 0.998 -2.892 1.00 1.00 C ATOM 309 OD1 ASN A 19 -13.033 -0.076 -2.404 1.00 2.18 O ATOM 310 ND2 ASN A 19 -13.429 2.100 -2.755 1.00 1.76 N ATOM 0 H ASN A 19 -10.206 3.714 -2.758 1.00 0.68 H new ATOM 0 HA ASN A 19 -9.981 0.879 -2.154 1.00 0.62 H new ATOM 0 HB2 ASN A 19 -11.592 1.779 -4.552 1.00 0.73 H new ATOM 0 HB3 ASN A 19 -11.174 0.132 -4.125 1.00 0.73 H new ATOM 0 HD21 ASN A 19 -14.304 2.068 -2.231 1.00 1.76 H new ATOM 0 HD22 ASN A 19 -13.117 2.976 -3.174 1.00 1.76 H new ATOM 317 N LEU A 20 -7.896 2.348 -3.330 1.00 0.57 N ATOM 318 CA LEU A 20 -6.577 2.006 -3.855 1.00 0.57 C ATOM 319 C LEU A 20 -6.002 0.868 -3.031 1.00 0.77 C ATOM 320 O LEU A 20 -6.561 0.534 -1.988 1.00 1.38 O ATOM 321 CB LEU A 20 -5.642 3.217 -3.840 1.00 0.59 C ATOM 322 CG LEU A 20 -6.143 4.271 -4.829 1.00 0.42 C ATOM 323 CD1 LEU A 20 -5.218 5.482 -4.743 1.00 0.57 C ATOM 324 CD2 LEU A 20 -6.158 3.774 -6.271 1.00 0.40 C ATOM 0 H LEU A 20 -7.899 3.035 -2.576 1.00 0.57 H new ATOM 0 HA LEU A 20 -6.676 1.692 -4.894 1.00 0.57 H new ATOM 0 HB2 LEU A 20 -5.596 3.640 -2.836 1.00 0.59 H new ATOM 0 HB3 LEU A 20 -4.630 2.910 -4.103 1.00 0.59 H new ATOM 0 HG LEU A 20 -7.170 4.517 -4.559 1.00 0.42 H new ATOM 0 HD11 LEU A 20 -5.556 6.248 -5.441 1.00 0.57 H new ATOM 0 HD12 LEU A 20 -5.235 5.882 -3.729 1.00 0.57 H new ATOM 0 HD13 LEU A 20 -4.201 5.182 -4.998 1.00 0.57 H new ATOM 0 HD21 LEU A 20 -6.523 4.566 -6.925 1.00 0.40 H new ATOM 0 HD22 LEU A 20 -5.148 3.493 -6.570 1.00 0.40 H new ATOM 0 HD23 LEU A 20 -6.814 2.907 -6.350 1.00 0.40 H new ATOM 336 N CYS A 21 -4.862 0.327 -3.461 1.00 0.46 N ATOM 337 CA CYS A 21 -3.903 -0.261 -2.537 1.00 0.37 C ATOM 338 C CYS A 21 -2.628 0.566 -2.677 1.00 0.34 C ATOM 339 O CYS A 21 -2.293 0.966 -3.792 1.00 0.49 O ATOM 340 CB CYS A 21 -3.626 -1.745 -2.815 1.00 0.57 C ATOM 341 SG CYS A 21 -5.029 -2.883 -2.894 1.00 0.83 S ATOM 0 H CYS A 21 -4.584 0.286 -4.442 1.00 0.46 H new ATOM 0 HA CYS A 21 -4.302 -0.238 -1.523 1.00 0.37 H new ATOM 0 HB2 CYS A 21 -3.092 -1.811 -3.763 1.00 0.57 H new ATOM 0 HB3 CYS A 21 -2.949 -2.107 -2.041 1.00 0.57 H new ATOM 346 N TYR A 22 -1.943 0.839 -1.562 1.00 0.39 N ATOM 347 CA TYR A 22 -0.635 1.490 -1.538 1.00 0.36 C ATOM 348 C TYR A 22 0.413 0.622 -0.845 1.00 0.39 C ATOM 349 O TYR A 22 0.085 -0.168 0.042 1.00 0.46 O ATOM 350 CB TYR A 22 -0.710 2.855 -0.837 1.00 0.37 C ATOM 351 CG TYR A 22 -0.629 2.805 0.684 1.00 0.41 C ATOM 352 CD1 TYR A 22 -1.813 2.618 1.428 1.00 1.55 C ATOM 353 CD2 TYR A 22 0.608 2.824 1.353 1.00 1.53 C ATOM 354 CE1 TYR A 22 -1.761 2.462 2.824 1.00 1.58 C ATOM 355 CE2 TYR A 22 0.658 2.680 2.750 1.00 1.57 C ATOM 356 CZ TYR A 22 -0.525 2.507 3.488 1.00 0.62 C ATOM 357 OH TYR A 22 -0.449 2.255 4.826 1.00 0.80 O ATOM 0 H TYR A 22 -2.293 0.607 -0.632 1.00 0.39 H new ATOM 0 HA TYR A 22 -0.336 1.636 -2.576 1.00 0.36 H new ATOM 0 HB2 TYR A 22 0.101 3.482 -1.208 1.00 0.37 H new ATOM 0 HB3 TYR A 22 -1.644 3.341 -1.120 1.00 0.37 H new ATOM 0 HD1 TYR A 22 -2.766 2.595 0.921 1.00 1.55 H new ATOM 0 HD2 TYR A 22 1.522 2.950 0.792 1.00 1.53 H new ATOM 0 HE1 TYR A 22 -2.671 2.308 3.385 1.00 1.58 H new ATOM 0 HE2 TYR A 22 1.610 2.702 3.259 1.00 1.57 H new ATOM 0 HH TYR A 22 -1.049 1.515 5.054 1.00 0.80 H new ATOM 367 N LYS A 23 1.681 0.822 -1.217 1.00 0.42 N ATOM 368 CA LYS A 23 2.806 0.086 -0.663 1.00 0.55 C ATOM 369 C LYS A 23 3.932 1.053 -0.302 1.00 0.56 C ATOM 370 O LYS A 23 4.675 1.498 -1.178 1.00 0.76 O ATOM 371 CB LYS A 23 3.239 -0.979 -1.675 1.00 0.78 C ATOM 372 CG LYS A 23 4.576 -1.629 -1.300 1.00 1.08 C ATOM 373 CD LYS A 23 4.653 -3.085 -1.758 1.00 1.22 C ATOM 374 CE LYS A 23 4.447 -3.260 -3.274 1.00 2.00 C ATOM 375 NZ LYS A 23 4.267 -4.679 -3.651 1.00 3.12 N ATOM 0 H LYS A 23 1.951 1.509 -1.920 1.00 0.42 H new ATOM 0 HA LYS A 23 2.524 -0.422 0.259 1.00 0.55 H new ATOM 0 HB2 LYS A 23 2.470 -1.748 -1.741 1.00 0.78 H new ATOM 0 HB3 LYS A 23 3.322 -0.526 -2.663 1.00 0.78 H new ATOM 0 HG2 LYS A 23 5.393 -1.064 -1.749 1.00 1.08 H new ATOM 0 HG3 LYS A 23 4.712 -1.581 -0.220 1.00 1.08 H new ATOM 0 HD2 LYS A 23 5.624 -3.495 -1.481 1.00 1.22 H new ATOM 0 HD3 LYS A 23 3.899 -3.666 -1.227 1.00 1.22 H new ATOM 0 HE2 LYS A 23 3.574 -2.688 -3.589 1.00 2.00 H new ATOM 0 HE3 LYS A 23 5.306 -2.850 -3.806 1.00 2.00 H new ATOM 0 HZ1 LYS A 23 4.469 -4.797 -4.664 1.00 3.12 H new ATOM 0 HZ2 LYS A 23 4.919 -5.271 -3.097 1.00 3.12 H new ATOM 0 HZ3 LYS A 23 3.287 -4.968 -3.457 1.00 3.12 H new ATOM 389 N MET A 24 4.075 1.345 0.995 1.00 0.51 N ATOM 390 CA MET A 24 5.137 2.194 1.497 1.00 0.53 C ATOM 391 C MET A 24 6.390 1.346 1.731 1.00 0.59 C ATOM 392 O MET A 24 6.522 0.683 2.764 1.00 0.64 O ATOM 393 CB MET A 24 4.673 2.864 2.789 1.00 0.57 C ATOM 394 CG MET A 24 5.733 3.819 3.339 1.00 0.67 C ATOM 395 SD MET A 24 5.264 4.590 4.904 1.00 0.93 S ATOM 396 CE MET A 24 6.858 4.577 5.745 1.00 2.01 C ATOM 0 H MET A 24 3.451 0.993 1.721 1.00 0.51 H new ATOM 0 HA MET A 24 5.379 2.972 0.773 1.00 0.53 H new ATOM 0 HB2 MET A 24 3.749 3.412 2.604 1.00 0.57 H new ATOM 0 HB3 MET A 24 4.447 2.101 3.534 1.00 0.57 H new ATOM 0 HG2 MET A 24 6.666 3.273 3.477 1.00 0.67 H new ATOM 0 HG3 MET A 24 5.926 4.599 2.602 1.00 0.67 H new ATOM 0 HE1 MET A 24 6.751 5.021 6.735 1.00 2.01 H new ATOM 0 HE2 MET A 24 7.209 3.550 5.844 1.00 2.01 H new ATOM 0 HE3 MET A 24 7.580 5.153 5.166 1.00 2.01 H new ATOM 406 N THR A 25 7.304 1.370 0.765 1.00 0.74 N ATOM 407 CA THR A 25 8.636 0.801 0.874 1.00 0.76 C ATOM 408 C THR A 25 9.680 1.925 1.049 1.00 0.65 C ATOM 409 O THR A 25 9.340 3.108 1.097 1.00 0.62 O ATOM 410 CB THR A 25 8.849 -0.069 -0.374 1.00 0.90 C ATOM 411 OG1 THR A 25 8.241 0.502 -1.522 1.00 1.08 O ATOM 412 CG2 THR A 25 8.233 -1.457 -0.192 1.00 1.21 C ATOM 0 H THR A 25 7.128 1.801 -0.143 1.00 0.74 H new ATOM 0 HA THR A 25 8.752 0.171 1.756 1.00 0.76 H new ATOM 0 HB THR A 25 9.928 -0.137 -0.510 1.00 0.90 H new ATOM 0 HG1 THR A 25 8.398 -0.077 -2.297 1.00 1.08 H new ATOM 0 HG21 THR A 25 8.400 -2.050 -1.091 1.00 1.21 H new ATOM 0 HG22 THR A 25 8.698 -1.952 0.660 1.00 1.21 H new ATOM 0 HG23 THR A 25 7.162 -1.359 -0.015 1.00 1.21 H new ATOM 420 N MET A 26 10.966 1.572 1.167 1.00 0.72 N ATOM 421 CA MET A 26 12.053 2.544 1.231 1.00 0.70 C ATOM 422 C MET A 26 12.562 2.847 -0.164 1.00 0.67 C ATOM 423 O MET A 26 12.520 1.989 -1.041 1.00 0.82 O ATOM 424 CB MET A 26 13.250 1.990 1.994 1.00 0.97 C ATOM 425 CG MET A 26 12.899 1.551 3.414 1.00 1.23 C ATOM 426 SD MET A 26 12.330 -0.158 3.565 1.00 2.80 S ATOM 427 CE MET A 26 12.573 -0.391 5.333 1.00 3.37 C ATOM 0 H MET A 26 11.278 0.602 1.220 1.00 0.72 H new ATOM 0 HA MET A 26 11.651 3.429 1.725 1.00 0.70 H new ATOM 0 HB2 MET A 26 13.661 1.141 1.448 1.00 0.97 H new ATOM 0 HB3 MET A 26 14.030 2.750 2.037 1.00 0.97 H new ATOM 0 HG2 MET A 26 13.777 1.683 4.047 1.00 1.23 H new ATOM 0 HG3 MET A 26 12.124 2.212 3.802 1.00 1.23 H new ATOM 0 HE1 MET A 26 12.272 -1.401 5.612 1.00 3.37 H new ATOM 0 HE2 MET A 26 13.625 -0.246 5.578 1.00 3.37 H new ATOM 0 HE3 MET A 26 11.970 0.332 5.882 1.00 3.37 H new ATOM 437 N ARG A 27 13.067 4.059 -0.376 1.00 0.74 N ATOM 438 CA ARG A 27 13.660 4.393 -1.660 1.00 0.96 C ATOM 439 C ARG A 27 15.034 3.755 -1.716 1.00 1.14 C ATOM 440 O ARG A 27 15.465 3.230 -2.738 1.00 1.39 O ATOM 441 CB ARG A 27 13.707 5.917 -1.803 1.00 1.13 C ATOM 442 CG ARG A 27 14.775 6.392 -2.802 1.00 1.23 C ATOM 443 CD ARG A 27 14.614 7.866 -3.195 1.00 2.17 C ATOM 444 NE ARG A 27 13.215 8.249 -3.464 1.00 3.55 N ATOM 445 CZ ARG A 27 12.580 8.208 -4.641 1.00 5.26 C ATOM 446 NH1 ARG A 27 13.163 7.646 -5.707 1.00 5.56 N ATOM 447 NH2 ARG A 27 11.357 8.739 -4.718 1.00 7.02 N ATOM 0 H ARG A 27 13.077 4.811 0.313 1.00 0.74 H new ATOM 0 HA ARG A 27 13.073 4.011 -2.495 1.00 0.96 H new ATOM 0 HB2 ARG A 27 12.730 6.277 -2.125 1.00 1.13 H new ATOM 0 HB3 ARG A 27 13.905 6.362 -0.828 1.00 1.13 H new ATOM 0 HG2 ARG A 27 15.763 6.243 -2.367 1.00 1.23 H new ATOM 0 HG3 ARG A 27 14.726 5.775 -3.699 1.00 1.23 H new ATOM 0 HD2 ARG A 27 15.008 8.493 -2.395 1.00 2.17 H new ATOM 0 HD3 ARG A 27 15.215 8.066 -4.082 1.00 2.17 H new ATOM 0 HE ARG A 27 12.673 8.581 -2.666 1.00 3.55 H new ATOM 0 HH11 ARG A 27 14.097 7.245 -5.625 1.00 5.56 H new ATOM 0 HH12 ARG A 27 12.673 7.618 -6.601 1.00 5.56 H new ATOM 0 HH21 ARG A 27 10.931 9.161 -3.893 1.00 7.02 H new ATOM 0 HH22 ARG A 27 10.849 8.722 -5.602 1.00 7.02 H new ATOM 461 N ALA A 28 15.723 3.871 -0.582 1.00 1.15 N ATOM 462 CA ALA A 28 17.097 3.461 -0.413 1.00 1.40 C ATOM 463 C ALA A 28 17.212 1.939 -0.420 1.00 1.58 C ATOM 464 O ALA A 28 18.271 1.405 -0.734 1.00 1.89 O ATOM 465 CB ALA A 28 17.600 4.039 0.910 1.00 1.42 C ATOM 0 H ALA A 28 15.318 4.267 0.266 1.00 1.15 H new ATOM 0 HA ALA A 28 17.704 3.833 -1.238 1.00 1.40 H new ATOM 0 HB1 ALA A 28 18.638 3.745 1.064 1.00 1.42 H new ATOM 0 HB2 ALA A 28 17.532 5.126 0.881 1.00 1.42 H new ATOM 0 HB3 ALA A 28 16.989 3.659 1.729 1.00 1.42 H new ATOM 471 N ALA A 29 16.134 1.244 -0.039 1.00 1.45 N ATOM 472 CA ALA A 29 16.168 -0.194 0.179 1.00 1.69 C ATOM 473 C ALA A 29 14.758 -0.787 0.248 1.00 1.60 C ATOM 474 O ALA A 29 14.346 -1.240 1.313 1.00 1.68 O ATOM 475 CB ALA A 29 16.950 -0.476 1.472 1.00 1.88 C ATOM 0 H ALA A 29 15.220 1.667 0.124 1.00 1.45 H new ATOM 0 HA ALA A 29 16.667 -0.672 -0.664 1.00 1.69 H new ATOM 0 HB1 ALA A 29 16.984 -1.551 1.649 1.00 1.88 H new ATOM 0 HB2 ALA A 29 17.965 -0.092 1.374 1.00 1.88 H new ATOM 0 HB3 ALA A 29 16.456 0.014 2.311 1.00 1.88 H new ATOM 481 N PRO A 30 14.002 -0.795 -0.862 1.00 1.54 N ATOM 482 CA PRO A 30 12.667 -1.370 -0.946 1.00 1.54 C ATOM 483 C PRO A 30 12.716 -2.901 -0.885 1.00 1.87 C ATOM 484 O PRO A 30 12.274 -3.586 -1.804 1.00 2.16 O ATOM 485 CB PRO A 30 12.064 -0.839 -2.257 1.00 1.54 C ATOM 486 CG PRO A 30 13.257 -0.405 -3.110 1.00 1.68 C ATOM 487 CD PRO A 30 14.423 -0.246 -2.131 1.00 1.61 C ATOM 0 HA PRO A 30 12.043 -1.081 -0.100 1.00 1.54 H new ATOM 0 HB2 PRO A 30 11.481 -1.610 -2.761 1.00 1.54 H new ATOM 0 HB3 PRO A 30 11.391 -0.002 -2.069 1.00 1.54 H new ATOM 0 HG2 PRO A 30 13.484 -1.149 -3.874 1.00 1.68 H new ATOM 0 HG3 PRO A 30 13.049 0.531 -3.628 1.00 1.68 H new ATOM 0 HD2 PRO A 30 15.307 -0.766 -2.500 1.00 1.61 H new ATOM 0 HD3 PRO A 30 14.693 0.805 -2.024 1.00 1.61 H new ATOM 495 N MET A 31 13.225 -3.439 0.224 1.00 1.92 N ATOM 496 CA MET A 31 13.259 -4.859 0.508 1.00 2.24 C ATOM 497 C MET A 31 11.998 -5.254 1.275 1.00 2.24 C ATOM 498 O MET A 31 11.454 -6.332 1.050 1.00 2.48 O ATOM 499 CB MET A 31 14.532 -5.176 1.302 1.00 2.41 C ATOM 500 CG MET A 31 14.718 -6.692 1.441 1.00 2.77 C ATOM 501 SD MET A 31 16.282 -7.214 2.187 1.00 3.49 S ATOM 502 CE MET A 31 15.976 -6.784 3.913 1.00 3.38 C ATOM 0 H MET A 31 13.636 -2.874 0.967 1.00 1.92 H new ATOM 0 HA MET A 31 13.280 -5.437 -0.416 1.00 2.24 H new ATOM 0 HB2 MET A 31 15.397 -4.742 0.801 1.00 2.41 H new ATOM 0 HB3 MET A 31 14.474 -4.719 2.290 1.00 2.41 H new ATOM 0 HG2 MET A 31 13.898 -7.089 2.040 1.00 2.77 H new ATOM 0 HG3 MET A 31 14.637 -7.144 0.452 1.00 2.77 H new ATOM 0 HE1 MET A 31 16.849 -7.043 4.513 1.00 3.38 H new ATOM 0 HE2 MET A 31 15.785 -5.714 3.993 1.00 3.38 H new ATOM 0 HE3 MET A 31 15.109 -7.335 4.277 1.00 3.38 H new ATOM 512 N VAL A 32 11.547 -4.390 2.195 1.00 2.04 N ATOM 513 CA VAL A 32 10.428 -4.670 3.084 1.00 2.09 C ATOM 514 C VAL A 32 9.363 -3.573 2.941 1.00 1.66 C ATOM 515 O VAL A 32 9.691 -2.396 3.085 1.00 1.41 O ATOM 516 CB VAL A 32 10.929 -4.788 4.534 1.00 2.36 C ATOM 517 CG1 VAL A 32 9.763 -5.099 5.481 1.00 2.52 C ATOM 518 CG2 VAL A 32 11.970 -5.913 4.646 1.00 2.83 C ATOM 0 H VAL A 32 11.959 -3.468 2.339 1.00 2.04 H new ATOM 0 HA VAL A 32 9.969 -5.620 2.811 1.00 2.09 H new ATOM 0 HB VAL A 32 11.382 -3.837 4.814 1.00 2.36 H new ATOM 0 HG11 VAL A 32 10.135 -5.179 6.502 1.00 2.52 H new ATOM 0 HG12 VAL A 32 9.026 -4.298 5.425 1.00 2.52 H new ATOM 0 HG13 VAL A 32 9.299 -6.041 5.189 1.00 2.52 H new ATOM 0 HG21 VAL A 32 12.317 -5.986 5.677 1.00 2.83 H new ATOM 0 HG22 VAL A 32 11.517 -6.859 4.347 1.00 2.83 H new ATOM 0 HG23 VAL A 32 12.815 -5.693 3.994 1.00 2.83 H new ATOM 528 N PRO A 33 8.095 -3.930 2.668 1.00 1.68 N ATOM 529 CA PRO A 33 6.973 -3.014 2.787 1.00 1.43 C ATOM 530 C PRO A 33 6.700 -2.745 4.266 1.00 1.32 C ATOM 531 O PRO A 33 6.476 -3.680 5.031 1.00 1.63 O ATOM 532 CB PRO A 33 5.791 -3.702 2.101 1.00 1.71 C ATOM 533 CG PRO A 33 6.154 -5.186 2.022 1.00 2.08 C ATOM 534 CD PRO A 33 7.654 -5.267 2.305 1.00 2.06 C ATOM 0 HA PRO A 33 7.164 -2.048 2.319 1.00 1.43 H new ATOM 0 HB2 PRO A 33 4.872 -3.555 2.668 1.00 1.71 H new ATOM 0 HB3 PRO A 33 5.622 -3.288 1.107 1.00 1.71 H new ATOM 0 HG2 PRO A 33 5.587 -5.766 2.751 1.00 2.08 H new ATOM 0 HG3 PRO A 33 5.920 -5.593 1.039 1.00 2.08 H new ATOM 0 HD2 PRO A 33 7.856 -5.971 3.112 1.00 2.06 H new ATOM 0 HD3 PRO A 33 8.192 -5.625 1.427 1.00 2.06 H new ATOM 542 N VAL A 34 6.740 -1.472 4.671 1.00 1.06 N ATOM 543 CA VAL A 34 6.693 -1.092 6.076 1.00 1.13 C ATOM 544 C VAL A 34 5.247 -0.826 6.489 1.00 1.07 C ATOM 545 O VAL A 34 4.768 -1.377 7.478 1.00 1.32 O ATOM 546 CB VAL A 34 7.600 0.127 6.314 1.00 1.21 C ATOM 547 CG1 VAL A 34 7.708 0.436 7.813 1.00 2.04 C ATOM 548 CG2 VAL A 34 9.007 -0.129 5.757 1.00 2.39 C ATOM 0 H VAL A 34 6.806 -0.681 4.031 1.00 1.06 H new ATOM 0 HA VAL A 34 7.067 -1.905 6.698 1.00 1.13 H new ATOM 0 HB VAL A 34 7.154 0.978 5.799 1.00 1.21 H new ATOM 0 HG11 VAL A 34 8.354 1.302 7.960 1.00 2.04 H new ATOM 0 HG12 VAL A 34 6.717 0.651 8.213 1.00 2.04 H new ATOM 0 HG13 VAL A 34 8.130 -0.424 8.332 1.00 2.04 H new ATOM 0 HG21 VAL A 34 9.633 0.745 5.935 1.00 2.39 H new ATOM 0 HG22 VAL A 34 9.443 -0.995 6.254 1.00 2.39 H new ATOM 0 HG23 VAL A 34 8.945 -0.319 4.685 1.00 2.39 H new ATOM 558 N LYS A 35 4.566 0.048 5.745 1.00 0.94 N ATOM 559 CA LYS A 35 3.159 0.369 5.915 1.00 1.00 C ATOM 560 C LYS A 35 2.424 0.025 4.623 1.00 1.19 C ATOM 561 O LYS A 35 2.988 0.087 3.526 1.00 2.39 O ATOM 562 CB LYS A 35 2.990 1.845 6.290 1.00 1.01 C ATOM 563 CG LYS A 35 3.761 2.228 7.562 1.00 1.90 C ATOM 564 CD LYS A 35 3.217 1.458 8.773 1.00 1.60 C ATOM 565 CE LYS A 35 3.648 2.078 10.109 1.00 2.20 C ATOM 566 NZ LYS A 35 5.104 1.967 10.332 1.00 3.66 N ATOM 0 H LYS A 35 5.000 0.567 4.982 1.00 0.94 H new ATOM 0 HA LYS A 35 2.733 -0.217 6.730 1.00 1.00 H new ATOM 0 HB2 LYS A 35 3.332 2.467 5.462 1.00 1.01 H new ATOM 0 HB3 LYS A 35 1.931 2.060 6.434 1.00 1.01 H new ATOM 0 HG2 LYS A 35 4.821 2.010 7.431 1.00 1.90 H new ATOM 0 HG3 LYS A 35 3.675 3.300 7.737 1.00 1.90 H new ATOM 0 HD2 LYS A 35 2.128 1.432 8.723 1.00 1.60 H new ATOM 0 HD3 LYS A 35 3.563 0.425 8.728 1.00 1.60 H new ATOM 0 HE2 LYS A 35 3.358 3.128 10.130 1.00 2.20 H new ATOM 0 HE3 LYS A 35 3.119 1.585 10.924 1.00 2.20 H new ATOM 0 HZ1 LYS A 35 5.349 2.399 11.246 1.00 3.66 H new ATOM 0 HZ2 LYS A 35 5.379 0.964 10.338 1.00 3.66 H new ATOM 0 HZ3 LYS A 35 5.611 2.460 9.569 1.00 3.66 H new ATOM 580 N ARG A 36 1.173 -0.402 4.774 1.00 0.88 N ATOM 581 CA ARG A 36 0.381 -1.000 3.722 1.00 0.82 C ATOM 582 C ARG A 36 -1.083 -0.680 3.981 1.00 0.93 C ATOM 583 O ARG A 36 -1.451 -0.273 5.085 1.00 1.47 O ATOM 584 CB ARG A 36 0.572 -2.522 3.764 1.00 0.99 C ATOM 585 CG ARG A 36 1.928 -2.963 3.208 1.00 1.14 C ATOM 586 CD ARG A 36 2.018 -4.496 3.154 1.00 1.77 C ATOM 587 NE ARG A 36 2.371 -4.985 1.810 1.00 1.86 N ATOM 588 CZ ARG A 36 2.637 -6.263 1.492 1.00 2.52 C ATOM 589 NH1 ARG A 36 2.529 -7.226 2.409 1.00 3.69 N ATOM 590 NH2 ARG A 36 3.013 -6.592 0.258 1.00 2.98 N ATOM 0 H ARG A 36 0.675 -0.336 5.661 1.00 0.88 H new ATOM 0 HA ARG A 36 0.686 -0.613 2.750 1.00 0.82 H new ATOM 0 HB2 ARG A 36 0.476 -2.868 4.793 1.00 0.99 H new ATOM 0 HB3 ARG A 36 -0.223 -3.000 3.192 1.00 0.99 H new ATOM 0 HG2 ARG A 36 2.069 -2.550 2.209 1.00 1.14 H new ATOM 0 HG3 ARG A 36 2.729 -2.568 3.833 1.00 1.14 H new ATOM 0 HD2 ARG A 36 2.763 -4.840 3.871 1.00 1.77 H new ATOM 0 HD3 ARG A 36 1.063 -4.925 3.456 1.00 1.77 H new ATOM 0 HE ARG A 36 2.417 -4.297 1.059 1.00 1.86 H new ATOM 0 HH11 ARG A 36 2.243 -6.995 3.360 1.00 3.69 H new ATOM 0 HH12 ARG A 36 2.733 -8.194 2.159 1.00 3.69 H new ATOM 0 HH21 ARG A 36 3.102 -5.871 -0.458 1.00 2.98 H new ATOM 0 HH22 ARG A 36 3.212 -7.566 0.028 1.00 2.98 H new ATOM 604 N GLY A 37 -1.912 -0.896 2.965 1.00 0.76 N ATOM 605 CA GLY A 37 -3.349 -0.953 3.097 1.00 0.89 C ATOM 606 C GLY A 37 -3.993 -0.247 1.921 1.00 0.66 C ATOM 607 O GLY A 37 -3.359 -0.067 0.877 1.00 0.60 O ATOM 0 H GLY A 37 -1.588 -1.039 2.008 1.00 0.76 H new ATOM 0 HA2 GLY A 37 -3.680 -1.991 3.138 1.00 0.89 H new ATOM 0 HA3 GLY A 37 -3.658 -0.483 4.031 1.00 0.89 H new ATOM 611 N CYS A 38 -5.255 0.138 2.111 1.00 0.64 N ATOM 612 CA CYS A 38 -6.012 0.847 1.098 1.00 0.56 C ATOM 613 C CYS A 38 -5.891 2.329 1.386 1.00 0.55 C ATOM 614 O CYS A 38 -5.611 2.695 2.534 1.00 0.66 O ATOM 615 CB CYS A 38 -7.490 0.429 1.092 1.00 0.53 C ATOM 616 SG CYS A 38 -7.860 -1.336 1.237 1.00 0.80 S ATOM 0 H CYS A 38 -5.774 -0.036 2.972 1.00 0.64 H new ATOM 0 HA CYS A 38 -5.611 0.605 0.114 1.00 0.56 H new ATOM 0 HB2 CYS A 38 -7.989 0.946 1.912 1.00 0.53 H new ATOM 0 HB3 CYS A 38 -7.938 0.792 0.167 1.00 0.53 H new ATOM 621 N ILE A 39 -6.204 3.186 0.412 1.00 0.48 N ATOM 622 CA ILE A 39 -6.280 4.622 0.637 1.00 0.49 C ATOM 623 C ILE A 39 -7.180 5.214 -0.449 1.00 0.51 C ATOM 624 O ILE A 39 -7.560 4.496 -1.381 1.00 0.55 O ATOM 625 CB ILE A 39 -4.845 5.182 0.730 1.00 0.42 C ATOM 626 CG1 ILE A 39 -4.824 6.668 1.106 1.00 0.55 C ATOM 627 CG2 ILE A 39 -4.032 4.883 -0.534 1.00 0.34 C ATOM 628 CD1 ILE A 39 -3.432 7.169 1.506 1.00 0.62 C ATOM 0 H ILE A 39 -6.410 2.902 -0.546 1.00 0.48 H new ATOM 0 HA ILE A 39 -6.743 4.901 1.583 1.00 0.49 H new ATOM 0 HB ILE A 39 -4.352 4.656 1.548 1.00 0.42 H new ATOM 0 HG12 ILE A 39 -5.186 7.255 0.262 1.00 0.55 H new ATOM 0 HG13 ILE A 39 -5.515 6.837 1.932 1.00 0.55 H new ATOM 0 HG21 ILE A 39 -3.028 5.294 -0.427 1.00 0.34 H new ATOM 0 HG22 ILE A 39 -3.969 3.805 -0.679 1.00 0.34 H new ATOM 0 HG23 ILE A 39 -4.520 5.337 -1.396 1.00 0.34 H new ATOM 0 HD11 ILE A 39 -3.485 8.228 1.760 1.00 0.62 H new ATOM 0 HD12 ILE A 39 -3.077 6.606 2.369 1.00 0.62 H new ATOM 0 HD13 ILE A 39 -2.742 7.030 0.673 1.00 0.62 H new ATOM 640 N ASP A 40 -7.624 6.457 -0.250 1.00 0.59 N ATOM 641 CA ASP A 40 -8.532 7.180 -1.120 1.00 0.64 C ATOM 642 C ASP A 40 -7.788 7.614 -2.376 1.00 0.53 C ATOM 643 O ASP A 40 -8.207 7.274 -3.482 1.00 0.54 O ATOM 644 CB ASP A 40 -9.160 8.370 -0.366 1.00 0.80 C ATOM 645 CG ASP A 40 -8.152 9.358 0.211 1.00 1.78 C ATOM 646 OD1 ASP A 40 -7.001 8.920 0.439 1.00 2.92 O ATOM 647 OD2 ASP A 40 -8.539 10.529 0.395 1.00 2.95 O ATOM 0 H ASP A 40 -7.342 7.006 0.562 1.00 0.59 H new ATOM 0 HA ASP A 40 -9.353 6.532 -1.426 1.00 0.64 H new ATOM 0 HB2 ASP A 40 -9.825 8.904 -1.045 1.00 0.80 H new ATOM 0 HB3 ASP A 40 -9.777 7.984 0.446 1.00 0.80 H new ATOM 652 N VAL A 41 -6.681 8.339 -2.207 1.00 0.48 N ATOM 653 CA VAL A 41 -5.844 8.793 -3.306 1.00 0.46 C ATOM 654 C VAL A 41 -4.413 8.350 -3.044 1.00 0.42 C ATOM 655 O VAL A 41 -4.034 8.054 -1.915 1.00 0.43 O ATOM 656 CB VAL A 41 -5.967 10.316 -3.502 1.00 0.58 C ATOM 657 CG1 VAL A 41 -5.857 11.060 -2.165 1.00 0.64 C ATOM 658 CG2 VAL A 41 -4.946 10.857 -4.522 1.00 0.63 C ATOM 0 H VAL A 41 -6.341 8.628 -1.290 1.00 0.48 H new ATOM 0 HA VAL A 41 -6.177 8.343 -4.241 1.00 0.46 H new ATOM 0 HB VAL A 41 -6.959 10.502 -3.913 1.00 0.58 H new ATOM 0 HG11 VAL A 41 -5.948 12.133 -2.337 1.00 0.64 H new ATOM 0 HG12 VAL A 41 -6.654 10.731 -1.499 1.00 0.64 H new ATOM 0 HG13 VAL A 41 -4.891 10.846 -1.708 1.00 0.64 H new ATOM 0 HG21 VAL A 41 -5.072 11.935 -4.626 1.00 0.63 H new ATOM 0 HG22 VAL A 41 -3.936 10.641 -4.175 1.00 0.63 H new ATOM 0 HG23 VAL A 41 -5.108 10.378 -5.488 1.00 0.63 H new ATOM 668 N CYS A 42 -3.610 8.335 -4.103 1.00 0.44 N ATOM 669 CA CYS A 42 -2.182 8.081 -4.062 1.00 0.49 C ATOM 670 C CYS A 42 -1.476 8.882 -2.951 1.00 0.54 C ATOM 671 O CYS A 42 -1.455 10.114 -3.046 1.00 0.58 O ATOM 672 CB CYS A 42 -1.602 8.477 -5.425 1.00 0.59 C ATOM 673 SG CYS A 42 -0.006 7.734 -5.873 1.00 0.90 S ATOM 0 H CYS A 42 -3.954 8.507 -5.048 1.00 0.44 H new ATOM 0 HA CYS A 42 -2.018 7.025 -3.845 1.00 0.49 H new ATOM 0 HB2 CYS A 42 -2.328 8.215 -6.194 1.00 0.59 H new ATOM 0 HB3 CYS A 42 -1.492 9.561 -5.447 1.00 0.59 H new ATOM 678 N PRO A 43 -0.887 8.234 -1.929 1.00 0.58 N ATOM 679 CA PRO A 43 0.090 8.859 -1.045 1.00 0.75 C ATOM 680 C PRO A 43 1.381 9.134 -1.826 1.00 0.90 C ATOM 681 O PRO A 43 1.546 8.591 -2.918 1.00 0.91 O ATOM 682 CB PRO A 43 0.303 7.885 0.115 1.00 0.81 C ATOM 683 CG PRO A 43 -0.228 6.534 -0.371 1.00 0.66 C ATOM 684 CD PRO A 43 -1.075 6.832 -1.605 1.00 0.53 C ATOM 0 HA PRO A 43 -0.247 9.820 -0.658 1.00 0.75 H new ATOM 0 HB2 PRO A 43 1.358 7.818 0.380 1.00 0.81 H new ATOM 0 HB3 PRO A 43 -0.229 8.216 1.007 1.00 0.81 H new ATOM 0 HG2 PRO A 43 0.591 5.858 -0.615 1.00 0.66 H new ATOM 0 HG3 PRO A 43 -0.823 6.048 0.402 1.00 0.66 H new ATOM 0 HD2 PRO A 43 -0.772 6.201 -2.440 1.00 0.53 H new ATOM 0 HD3 PRO A 43 -2.126 6.620 -1.410 1.00 0.53 H new ATOM 692 N LYS A 44 2.253 10.031 -1.332 1.00 1.16 N ATOM 693 CA LYS A 44 3.184 10.697 -2.246 1.00 1.26 C ATOM 694 C LYS A 44 4.600 10.225 -1.956 1.00 1.10 C ATOM 695 O LYS A 44 5.024 10.182 -0.803 1.00 1.09 O ATOM 696 CB LYS A 44 3.031 12.230 -2.200 1.00 1.58 C ATOM 697 CG LYS A 44 2.249 12.801 -3.406 1.00 2.01 C ATOM 698 CD LYS A 44 0.777 12.321 -3.301 1.00 3.22 C ATOM 699 CE LYS A 44 -0.205 13.008 -4.270 1.00 3.59 C ATOM 700 NZ LYS A 44 -1.613 12.617 -4.010 1.00 5.03 N ATOM 0 H LYS A 44 2.330 10.300 -0.351 1.00 1.16 H new ATOM 0 HA LYS A 44 2.945 10.418 -3.272 1.00 1.26 H new ATOM 0 HB2 LYS A 44 2.520 12.510 -1.279 1.00 1.58 H new ATOM 0 HB3 LYS A 44 4.020 12.687 -2.168 1.00 1.58 H new ATOM 0 HG2 LYS A 44 2.294 13.890 -3.407 1.00 2.01 H new ATOM 0 HG3 LYS A 44 2.693 12.462 -4.342 1.00 2.01 H new ATOM 0 HD2 LYS A 44 0.748 11.246 -3.480 1.00 3.22 H new ATOM 0 HD3 LYS A 44 0.430 12.484 -2.281 1.00 3.22 H new ATOM 0 HE2 LYS A 44 -0.107 14.090 -4.178 1.00 3.59 H new ATOM 0 HE3 LYS A 44 0.059 12.750 -5.296 1.00 3.59 H new ATOM 0 HZ1 LYS A 44 -2.204 12.889 -4.821 1.00 5.03 H new ATOM 0 HZ2 LYS A 44 -1.667 11.588 -3.871 1.00 5.03 H new ATOM 0 HZ3 LYS A 44 -1.955 13.100 -3.155 1.00 5.03 H new ATOM 714 N SER A 45 5.318 9.850 -3.016 1.00 1.05 N ATOM 715 CA SER A 45 6.684 9.376 -2.904 1.00 0.92 C ATOM 716 C SER A 45 7.592 10.536 -2.500 1.00 0.93 C ATOM 717 O SER A 45 7.366 11.676 -2.900 1.00 1.06 O ATOM 718 CB SER A 45 7.146 8.736 -4.222 1.00 0.97 C ATOM 719 OG SER A 45 7.162 7.325 -4.111 1.00 1.57 O ATOM 0 H SER A 45 4.963 9.869 -3.972 1.00 1.05 H new ATOM 0 HA SER A 45 6.738 8.607 -2.134 1.00 0.92 H new ATOM 0 HB2 SER A 45 6.480 9.035 -5.031 1.00 0.97 H new ATOM 0 HB3 SER A 45 8.142 9.097 -4.479 1.00 0.97 H new ATOM 0 HG SER A 45 6.298 6.964 -4.401 1.00 1.57 H new ATOM 725 N SER A 46 8.633 10.226 -1.726 1.00 0.91 N ATOM 726 CA SER A 46 9.622 11.181 -1.267 1.00 0.95 C ATOM 727 C SER A 46 11.005 10.551 -1.396 1.00 0.90 C ATOM 728 O SER A 46 11.191 9.533 -2.078 1.00 0.81 O ATOM 729 CB SER A 46 9.317 11.574 0.181 1.00 1.00 C ATOM 730 OG SER A 46 9.545 10.457 1.017 1.00 0.95 O ATOM 0 H SER A 46 8.809 9.277 -1.397 1.00 0.91 H new ATOM 0 HA SER A 46 9.594 12.087 -1.872 1.00 0.95 H new ATOM 0 HB2 SER A 46 9.949 12.408 0.486 1.00 1.00 H new ATOM 0 HB3 SER A 46 8.283 11.907 0.271 1.00 1.00 H new ATOM 0 HG SER A 46 9.415 9.632 0.504 1.00 0.95 H new ATOM 736 N LEU A 47 12.007 11.256 -0.876 1.00 1.02 N ATOM 737 CA LEU A 47 13.383 10.813 -0.965 1.00 1.14 C ATOM 738 C LEU A 47 13.494 9.731 0.087 1.00 1.11 C ATOM 739 O LEU A 47 13.957 8.624 -0.147 1.00 1.27 O ATOM 740 CB LEU A 47 14.301 12.032 -0.779 1.00 1.33 C ATOM 741 CG LEU A 47 15.737 11.761 -0.306 1.00 1.47 C ATOM 742 CD1 LEU A 47 15.860 11.425 1.171 1.00 1.47 C ATOM 743 CD2 LEU A 47 16.425 10.706 -1.194 1.00 1.66 C ATOM 0 H LEU A 47 11.883 12.142 -0.386 1.00 1.02 H new ATOM 0 HA LEU A 47 13.688 10.394 -1.924 1.00 1.14 H new ATOM 0 HB2 LEU A 47 14.353 12.565 -1.729 1.00 1.33 H new ATOM 0 HB3 LEU A 47 13.830 12.704 -0.062 1.00 1.33 H new ATOM 0 HG LEU A 47 16.266 12.707 -0.420 1.00 1.47 H new ATOM 0 HD11 LEU A 47 16.907 11.249 1.418 1.00 1.47 H new ATOM 0 HD12 LEU A 47 15.482 12.256 1.766 1.00 1.47 H new ATOM 0 HD13 LEU A 47 15.280 10.529 1.390 1.00 1.47 H new ATOM 0 HD21 LEU A 47 17.440 10.535 -0.835 1.00 1.66 H new ATOM 0 HD22 LEU A 47 15.863 9.773 -1.152 1.00 1.66 H new ATOM 0 HD23 LEU A 47 16.459 11.063 -2.223 1.00 1.66 H new ATOM 755 N LEU A 48 13.066 10.127 1.287 1.00 1.09 N ATOM 756 CA LEU A 48 13.279 9.375 2.499 1.00 1.23 C ATOM 757 C LEU A 48 12.358 8.158 2.537 1.00 1.22 C ATOM 758 O LEU A 48 12.740 7.119 3.070 1.00 1.50 O ATOM 759 CB LEU A 48 13.166 10.307 3.718 1.00 1.38 C ATOM 760 CG LEU A 48 11.792 10.983 3.913 1.00 1.88 C ATOM 761 CD1 LEU A 48 11.325 10.779 5.358 1.00 2.22 C ATOM 762 CD2 LEU A 48 11.849 12.489 3.615 1.00 2.63 C ATOM 0 H LEU A 48 12.554 10.997 1.434 1.00 1.09 H new ATOM 0 HA LEU A 48 14.291 8.970 2.528 1.00 1.23 H new ATOM 0 HB2 LEU A 48 13.400 9.733 4.615 1.00 1.38 H new ATOM 0 HB3 LEU A 48 13.925 11.085 3.630 1.00 1.38 H new ATOM 0 HG LEU A 48 11.093 10.524 3.214 1.00 1.88 H new ATOM 0 HD11 LEU A 48 10.355 11.256 5.498 1.00 2.22 H new ATOM 0 HD12 LEU A 48 11.238 9.712 5.565 1.00 2.22 H new ATOM 0 HD13 LEU A 48 12.049 11.224 6.041 1.00 2.22 H new ATOM 0 HD21 LEU A 48 10.862 12.927 3.764 1.00 2.63 H new ATOM 0 HD22 LEU A 48 12.563 12.966 4.287 1.00 2.63 H new ATOM 0 HD23 LEU A 48 12.163 12.644 2.583 1.00 2.63 H new ATOM 774 N ILE A 49 11.161 8.269 1.949 1.00 0.95 N ATOM 775 CA ILE A 49 10.168 7.207 1.910 1.00 0.82 C ATOM 776 C ILE A 49 9.685 7.045 0.473 1.00 0.79 C ATOM 777 O ILE A 49 9.419 8.041 -0.201 1.00 0.95 O ATOM 778 CB ILE A 49 9.008 7.562 2.850 1.00 0.90 C ATOM 779 CG1 ILE A 49 9.474 7.477 4.312 1.00 1.16 C ATOM 780 CG2 ILE A 49 7.814 6.631 2.606 1.00 0.80 C ATOM 781 CD1 ILE A 49 8.534 8.226 5.260 1.00 2.06 C ATOM 0 H ILE A 49 10.856 9.121 1.479 1.00 0.95 H new ATOM 0 HA ILE A 49 10.598 6.263 2.245 1.00 0.82 H new ATOM 0 HB ILE A 49 8.687 8.583 2.645 1.00 0.90 H new ATOM 0 HG12 ILE A 49 9.534 6.431 4.613 1.00 1.16 H new ATOM 0 HG13 ILE A 49 10.479 7.891 4.397 1.00 1.16 H new ATOM 0 HG21 ILE A 49 7.001 6.897 3.281 1.00 0.80 H new ATOM 0 HG22 ILE A 49 7.477 6.734 1.574 1.00 0.80 H new ATOM 0 HG23 ILE A 49 8.114 5.599 2.789 1.00 0.80 H new ATOM 0 HD11 ILE A 49 8.903 8.139 6.282 1.00 2.06 H new ATOM 0 HD12 ILE A 49 8.494 9.278 4.977 1.00 2.06 H new ATOM 0 HD13 ILE A 49 7.535 7.795 5.197 1.00 2.06 H new ATOM 793 N LYS A 50 9.529 5.799 0.021 1.00 0.71 N ATOM 794 CA LYS A 50 8.949 5.501 -1.273 1.00 0.79 C ATOM 795 C LYS A 50 7.484 5.122 -1.069 1.00 0.81 C ATOM 796 O LYS A 50 7.124 4.481 -0.085 1.00 1.15 O ATOM 797 CB LYS A 50 9.759 4.380 -1.940 1.00 0.92 C ATOM 798 CG LYS A 50 8.952 3.600 -2.982 1.00 1.08 C ATOM 799 CD LYS A 50 9.857 2.591 -3.686 1.00 1.65 C ATOM 800 CE LYS A 50 9.008 1.746 -4.644 1.00 2.47 C ATOM 801 NZ LYS A 50 9.809 0.701 -5.307 1.00 3.21 N ATOM 0 H LYS A 50 9.805 4.972 0.550 1.00 0.71 H new ATOM 0 HA LYS A 50 8.984 6.366 -1.936 1.00 0.79 H new ATOM 0 HB2 LYS A 50 10.640 4.810 -2.417 1.00 0.92 H new ATOM 0 HB3 LYS A 50 10.116 3.691 -1.174 1.00 0.92 H new ATOM 0 HG2 LYS A 50 8.121 3.084 -2.501 1.00 1.08 H new ATOM 0 HG3 LYS A 50 8.521 4.287 -3.711 1.00 1.08 H new ATOM 0 HD2 LYS A 50 10.643 3.109 -4.236 1.00 1.65 H new ATOM 0 HD3 LYS A 50 10.349 1.951 -2.954 1.00 1.65 H new ATOM 0 HE2 LYS A 50 8.190 1.282 -4.092 1.00 2.47 H new ATOM 0 HE3 LYS A 50 8.558 2.392 -5.398 1.00 2.47 H new ATOM 0 HZ1 LYS A 50 9.201 0.151 -5.946 1.00 3.21 H new ATOM 0 HZ2 LYS A 50 10.574 1.145 -5.854 1.00 3.21 H new ATOM 0 HZ3 LYS A 50 10.218 0.069 -4.589 1.00 3.21 H new ATOM 815 N TYR A 51 6.656 5.475 -2.049 1.00 0.70 N ATOM 816 CA TYR A 51 5.306 4.973 -2.204 1.00 0.59 C ATOM 817 C TYR A 51 5.116 4.537 -3.648 1.00 0.65 C ATOM 818 O TYR A 51 5.678 5.149 -4.558 1.00 0.89 O ATOM 819 CB TYR A 51 4.310 6.083 -1.876 1.00 0.71 C ATOM 820 CG TYR A 51 4.076 6.261 -0.398 1.00 0.71 C ATOM 821 CD1 TYR A 51 3.109 5.470 0.243 1.00 2.01 C ATOM 822 CD2 TYR A 51 4.828 7.189 0.343 1.00 1.82 C ATOM 823 CE1 TYR A 51 2.810 5.690 1.596 1.00 2.19 C ATOM 824 CE2 TYR A 51 4.560 7.376 1.709 1.00 1.77 C ATOM 825 CZ TYR A 51 3.543 6.633 2.331 1.00 1.04 C ATOM 826 OH TYR A 51 3.254 6.824 3.648 1.00 1.28 O ATOM 0 H TYR A 51 6.921 6.139 -2.776 1.00 0.70 H new ATOM 0 HA TYR A 51 5.140 4.131 -1.532 1.00 0.59 H new ATOM 0 HB2 TYR A 51 4.673 7.022 -2.294 1.00 0.71 H new ATOM 0 HB3 TYR A 51 3.360 5.864 -2.363 1.00 0.71 H new ATOM 0 HD1 TYR A 51 2.596 4.693 -0.305 1.00 2.01 H new ATOM 0 HD2 TYR A 51 5.611 7.757 -0.137 1.00 1.82 H new ATOM 0 HE1 TYR A 51 2.016 5.133 2.071 1.00 2.19 H new ATOM 0 HE2 TYR A 51 5.135 8.090 2.280 1.00 1.77 H new ATOM 0 HH TYR A 51 3.789 6.210 4.193 1.00 1.28 H new ATOM 836 N MET A 52 4.284 3.517 -3.849 1.00 0.56 N ATOM 837 CA MET A 52 3.626 3.256 -5.117 1.00 0.65 C ATOM 838 C MET A 52 2.149 3.001 -4.822 1.00 0.57 C ATOM 839 O MET A 52 1.808 2.593 -3.705 1.00 0.84 O ATOM 840 CB MET A 52 4.276 2.083 -5.860 1.00 0.92 C ATOM 841 CG MET A 52 4.419 0.842 -4.973 1.00 1.93 C ATOM 842 SD MET A 52 4.995 -0.641 -5.829 1.00 2.77 S ATOM 843 CE MET A 52 3.456 -1.149 -6.628 1.00 3.72 C ATOM 0 H MET A 52 4.048 2.842 -3.122 1.00 0.56 H new ATOM 0 HA MET A 52 3.728 4.115 -5.781 1.00 0.65 H new ATOM 0 HB2 MET A 52 3.677 1.834 -6.736 1.00 0.92 H new ATOM 0 HB3 MET A 52 5.259 2.384 -6.221 1.00 0.92 H new ATOM 0 HG2 MET A 52 5.113 1.070 -4.164 1.00 1.93 H new ATOM 0 HG3 MET A 52 3.454 0.628 -4.514 1.00 1.93 H new ATOM 0 HE1 MET A 52 3.170 -2.139 -6.271 1.00 3.72 H new ATOM 0 HE2 MET A 52 2.668 -0.435 -6.387 1.00 3.72 H new ATOM 0 HE3 MET A 52 3.600 -1.180 -7.708 1.00 3.72 H new ATOM 853 N CYS A 53 1.309 3.268 -5.825 1.00 0.46 N ATOM 854 CA CYS A 53 -0.147 3.246 -5.777 1.00 0.43 C ATOM 855 C CYS A 53 -0.646 2.503 -7.019 1.00 0.56 C ATOM 856 O CYS A 53 0.111 2.325 -7.971 1.00 0.61 O ATOM 857 CB CYS A 53 -0.705 4.677 -5.820 1.00 0.49 C ATOM 858 SG CYS A 53 0.203 5.916 -4.862 1.00 0.64 S ATOM 0 H CYS A 53 1.655 3.521 -6.751 1.00 0.46 H new ATOM 0 HA CYS A 53 -0.474 2.760 -4.858 1.00 0.43 H new ATOM 0 HB2 CYS A 53 -0.735 5.002 -6.860 1.00 0.49 H new ATOM 0 HB3 CYS A 53 -1.735 4.654 -5.463 1.00 0.49 H new ATOM 863 N CYS A 54 -1.915 2.092 -7.016 1.00 0.71 N ATOM 864 CA CYS A 54 -2.481 1.076 -7.900 1.00 0.65 C ATOM 865 C CYS A 54 -4.026 1.100 -7.686 1.00 0.68 C ATOM 866 O CYS A 54 -4.432 1.344 -6.547 1.00 0.54 O ATOM 867 CB CYS A 54 -1.729 -0.329 -7.742 1.00 0.66 C ATOM 868 SG CYS A 54 -1.574 -1.349 -6.209 1.00 0.60 S ATOM 0 H CYS A 54 -2.604 2.475 -6.369 1.00 0.71 H new ATOM 0 HA CYS A 54 -2.313 1.285 -8.957 1.00 0.65 H new ATOM 0 HB2 CYS A 54 -2.189 -0.986 -8.480 1.00 0.66 H new ATOM 0 HB3 CYS A 54 -0.706 -0.147 -8.071 1.00 0.66 H new ATOM 873 N ASN A 55 -4.709 0.252 -8.464 1.00 0.64 N ATOM 874 CA ASN A 55 -6.037 -0.307 -8.114 1.00 0.55 C ATOM 875 C ASN A 55 -6.417 -1.719 -8.683 1.00 0.60 C ATOM 876 O ASN A 55 -7.070 -1.932 -9.695 1.00 0.66 O ATOM 877 CB ASN A 55 -7.027 0.699 -8.611 1.00 0.57 C ATOM 878 CG ASN A 55 -6.895 0.770 -10.135 1.00 0.74 C ATOM 879 OD1 ASN A 55 -5.835 0.582 -10.733 1.00 1.67 O ATOM 880 ND2 ASN A 55 -7.999 0.990 -10.810 1.00 1.73 N ATOM 0 H ASN A 55 -4.359 -0.074 -9.365 1.00 0.64 H new ATOM 0 HA ASN A 55 -6.028 -0.480 -7.038 1.00 0.55 H new ATOM 0 HB2 ASN A 55 -8.039 0.411 -8.328 1.00 0.57 H new ATOM 0 HB3 ASN A 55 -6.837 1.675 -8.165 1.00 0.57 H new ATOM 0 HD21 ASN A 55 -7.979 1.005 -11.830 1.00 1.73 H new ATOM 0 HD22 ASN A 55 -8.877 1.146 -10.315 1.00 1.73 H new ATOM 887 N THR A 56 -6.039 -2.730 -7.804 1.00 0.59 N ATOM 888 CA THR A 56 -6.033 -4.220 -7.963 1.00 0.73 C ATOM 889 C THR A 56 -5.908 -5.126 -6.679 1.00 0.79 C ATOM 890 O THR A 56 -5.201 -4.795 -5.725 1.00 0.82 O ATOM 891 CB THR A 56 -4.879 -4.586 -8.908 1.00 0.86 C ATOM 892 OG1 THR A 56 -3.762 -3.762 -8.627 1.00 0.84 O ATOM 893 CG2 THR A 56 -5.286 -4.350 -10.359 1.00 0.92 C ATOM 0 H THR A 56 -5.699 -2.478 -6.876 1.00 0.59 H new ATOM 0 HA THR A 56 -7.035 -4.440 -8.333 1.00 0.73 H new ATOM 0 HB THR A 56 -4.632 -5.637 -8.760 1.00 0.86 H new ATOM 0 HG1 THR A 56 -3.084 -3.881 -9.324 1.00 0.84 H new ATOM 0 HG21 THR A 56 -4.458 -4.614 -11.017 1.00 0.92 H new ATOM 0 HG22 THR A 56 -6.151 -4.968 -10.599 1.00 0.92 H new ATOM 0 HG23 THR A 56 -5.540 -3.299 -10.499 1.00 0.92 H new ATOM 901 N ASN A 57 -6.566 -6.313 -6.679 1.00 0.89 N ATOM 902 CA ASN A 57 -6.632 -7.293 -5.569 1.00 0.99 C ATOM 903 C ASN A 57 -5.254 -7.824 -5.192 1.00 1.02 C ATOM 904 O ASN A 57 -4.677 -8.604 -5.944 1.00 1.05 O ATOM 905 CB ASN A 57 -7.530 -8.506 -5.899 1.00 1.09 C ATOM 906 CG ASN A 57 -9.007 -8.208 -5.681 1.00 1.47 C ATOM 907 OD1 ASN A 57 -9.526 -8.344 -4.575 1.00 2.42 O ATOM 908 ND2 ASN A 57 -9.703 -7.780 -6.727 1.00 2.66 N ATOM 0 H ASN A 57 -7.091 -6.627 -7.495 1.00 0.89 H new ATOM 0 HA ASN A 57 -7.061 -6.741 -4.733 1.00 0.99 H new ATOM 0 HB2 ASN A 57 -7.371 -8.802 -6.936 1.00 1.09 H new ATOM 0 HB3 ASN A 57 -7.237 -9.352 -5.277 1.00 1.09 H new ATOM 0 HD21 ASN A 57 -10.693 -7.555 -6.624 1.00 2.66 H new ATOM 0 HD22 ASN A 57 -9.248 -7.676 -7.634 1.00 2.66 H new ATOM 915 N LYS A 58 -4.754 -7.446 -4.012 1.00 1.07 N ATOM 916 CA LYS A 58 -3.438 -7.858 -3.539 1.00 1.16 C ATOM 917 C LYS A 58 -2.343 -7.567 -4.575 1.00 1.08 C ATOM 918 O LYS A 58 -1.419 -8.355 -4.752 1.00 1.15 O ATOM 919 CB LYS A 58 -3.456 -9.323 -3.068 1.00 1.32 C ATOM 920 CG LYS A 58 -4.353 -9.489 -1.835 1.00 1.58 C ATOM 921 CD LYS A 58 -4.129 -10.871 -1.211 1.00 1.85 C ATOM 922 CE LYS A 58 -4.888 -11.005 0.119 1.00 2.43 C ATOM 923 NZ LYS A 58 -4.060 -11.665 1.145 1.00 3.15 N ATOM 0 H LYS A 58 -5.256 -6.844 -3.359 1.00 1.07 H new ATOM 0 HA LYS A 58 -3.185 -7.255 -2.667 1.00 1.16 H new ATOM 0 HB2 LYS A 58 -3.815 -9.964 -3.873 1.00 1.32 H new ATOM 0 HB3 LYS A 58 -2.442 -9.646 -2.832 1.00 1.32 H new ATOM 0 HG2 LYS A 58 -4.131 -8.710 -1.105 1.00 1.58 H new ATOM 0 HG3 LYS A 58 -5.399 -9.373 -2.117 1.00 1.58 H new ATOM 0 HD2 LYS A 58 -4.462 -11.645 -1.903 1.00 1.85 H new ATOM 0 HD3 LYS A 58 -3.064 -11.030 -1.043 1.00 1.85 H new ATOM 0 HE2 LYS A 58 -5.187 -10.018 0.470 1.00 2.43 H new ATOM 0 HE3 LYS A 58 -5.802 -11.578 -0.038 1.00 2.43 H new ATOM 0 HZ1 LYS A 58 -4.622 -11.802 2.009 1.00 3.15 H new ATOM 0 HZ2 LYS A 58 -3.739 -12.589 0.791 1.00 3.15 H new ATOM 0 HZ3 LYS A 58 -3.234 -11.071 1.360 1.00 3.15 H new ATOM 937 N CYS A 59 -2.404 -6.380 -5.192 1.00 1.01 N ATOM 938 CA CYS A 59 -1.237 -5.775 -5.843 1.00 1.05 C ATOM 939 C CYS A 59 -0.169 -5.441 -4.795 1.00 1.08 C ATOM 940 O CYS A 59 1.031 -5.498 -5.069 1.00 1.47 O ATOM 941 CB CYS A 59 -1.660 -4.517 -6.629 1.00 1.06 C ATOM 942 SG CYS A 59 -0.490 -3.117 -6.684 1.00 2.12 S ATOM 0 H CYS A 59 -3.253 -5.818 -5.254 1.00 1.01 H new ATOM 0 HA CYS A 59 -0.810 -6.486 -6.550 1.00 1.05 H new ATOM 0 HB2 CYS A 59 -1.871 -4.818 -7.655 1.00 1.06 H new ATOM 0 HB3 CYS A 59 -2.596 -4.155 -6.204 1.00 1.06 H new ATOM 947 N ASN A 60 -0.619 -5.080 -3.589 1.00 0.88 N ATOM 948 CA ASN A 60 0.254 -4.661 -2.508 1.00 0.99 C ATOM 949 C ASN A 60 1.147 -5.810 -2.056 1.00 1.70 C ATOM 950 O ASN A 60 0.660 -6.649 -1.300 1.00 2.34 O ATOM 951 CB ASN A 60 -0.591 -4.137 -1.346 1.00 1.25 C ATOM 952 CG ASN A 60 0.244 -3.453 -0.274 1.00 1.49 C ATOM 953 OD1 ASN A 60 1.473 -3.502 -0.252 1.00 2.78 O ATOM 954 ND2 ASN A 60 -0.427 -2.737 0.613 1.00 1.21 N ATOM 0 H ASN A 60 -1.609 -5.073 -3.342 1.00 0.88 H new ATOM 0 HA ASN A 60 0.903 -3.861 -2.864 1.00 0.99 H new ATOM 0 HB2 ASN A 60 -1.331 -3.434 -1.728 1.00 1.25 H new ATOM 0 HB3 ASN A 60 -1.140 -4.966 -0.899 1.00 1.25 H new ATOM 0 HD21 ASN A 60 0.075 -2.214 1.331 1.00 1.21 H new ATOM 0 HD22 ASN A 60 -1.446 -2.708 0.579 1.00 1.21 H new TER 961 ASN A 60