USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=15 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= 1.01 K(o=2.3,f=-7.5!) USER MOD Set 1.2: A 58 LYS NZ :NH3+ 175:sc= 1.25 (180deg=0) USER MOD Set 2.1: A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 51 TYR OH : rot 48:sc= 0.351 USER MOD Set 3.1: A 23 LYS NZ :NH3+ -115:sc= 1.01 (180deg=-0.133) USER MOD Set 3.2: A 25 THR OG1 : rot 58:sc= 2.27 USER MOD Single : A 1 LEU N :NH3+ 135:sc= 0.0432 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.174 K(o=-0.17,f=-1.1) USER MOD Single : A 12 LYS NZ :NH3+ -170:sc= 1.01 (180deg=0.899) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00396 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -152:sc= 0.71 (180deg=-2.84!) USER MOD Single : A 19 ASN : amide:sc= 0.162 K(o=0.16,f=-4.3!) USER MOD Single : A 22 TYR OH : rot 92:sc= 1.23 USER MOD Single : A 26 MET CE :methyl -176:sc= 0 (180deg=-0.0249) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 173:sc=-0.00131 (180deg=-0.0568) USER MOD Single : A 44 LYS NZ :NH3+ 147:sc= 1.21 (180deg=1.12) USER MOD Single : A 45 SER OG : rot 180:sc= 0.126 USER MOD Single : A 46 SER OG : rot 180:sc= 0.508 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.235 X(o=-0.23,f=-0.35) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.533 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 ASN : amide:sc= 1.81 K(o=1.8,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.151 -4.348 -2.748 1.00 0.97 N ATOM 2 CA LEU A 1 -11.694 -4.410 -2.963 1.00 0.80 C ATOM 3 C LEU A 1 -11.053 -4.939 -1.685 1.00 0.71 C ATOM 4 O LEU A 1 -11.445 -4.498 -0.603 1.00 0.76 O ATOM 5 CB LEU A 1 -11.150 -3.017 -3.312 1.00 0.71 C ATOM 6 CG LEU A 1 -9.614 -2.914 -3.328 1.00 0.60 C ATOM 7 CD1 LEU A 1 -9.012 -3.658 -4.525 1.00 0.67 C ATOM 8 CD2 LEU A 1 -9.240 -1.428 -3.413 1.00 0.56 C ATOM 0 H1 LEU A 1 -13.516 -3.442 -3.104 1.00 0.97 H new ATOM 0 H2 LEU A 1 -13.611 -5.130 -3.257 1.00 0.97 H new ATOM 0 H3 LEU A 1 -13.356 -4.428 -1.732 1.00 0.97 H new ATOM 0 HA LEU A 1 -11.459 -5.073 -3.796 1.00 0.80 H new ATOM 0 HB2 LEU A 1 -11.531 -2.728 -4.292 1.00 0.71 H new ATOM 0 HB3 LEU A 1 -11.542 -2.298 -2.593 1.00 0.71 H new ATOM 0 HG LEU A 1 -9.217 -3.371 -2.421 1.00 0.60 H new ATOM 0 HD11 LEU A 1 -7.926 -3.564 -4.504 1.00 0.67 H new ATOM 0 HD12 LEU A 1 -9.286 -4.712 -4.473 1.00 0.67 H new ATOM 0 HD13 LEU A 1 -9.395 -3.228 -5.451 1.00 0.67 H new ATOM 0 HD21 LEU A 1 -8.155 -1.326 -3.426 1.00 0.56 H new ATOM 0 HD22 LEU A 1 -9.656 -1.000 -4.325 1.00 0.56 H new ATOM 0 HD23 LEU A 1 -9.644 -0.901 -2.548 1.00 0.56 H new ATOM 20 N LYS A 2 -10.110 -5.876 -1.811 1.00 0.73 N ATOM 21 CA LYS A 2 -9.300 -6.352 -0.703 1.00 0.65 C ATOM 22 C LYS A 2 -7.848 -6.409 -1.162 1.00 0.68 C ATOM 23 O LYS A 2 -7.591 -6.717 -2.328 1.00 0.84 O ATOM 24 CB LYS A 2 -9.762 -7.741 -0.238 1.00 0.79 C ATOM 25 CG LYS A 2 -11.282 -7.794 -0.038 1.00 1.60 C ATOM 26 CD LYS A 2 -11.727 -9.011 0.782 1.00 1.95 C ATOM 27 CE LYS A 2 -11.580 -10.320 -0.010 1.00 1.70 C ATOM 28 NZ LYS A 2 -12.098 -11.482 0.745 1.00 2.49 N ATOM 0 H LYS A 2 -9.890 -6.327 -2.699 1.00 0.73 H new ATOM 0 HA LYS A 2 -9.405 -5.671 0.141 1.00 0.65 H new ATOM 0 HB2 LYS A 2 -9.465 -8.489 -0.973 1.00 0.79 H new ATOM 0 HB3 LYS A 2 -9.263 -7.997 0.696 1.00 0.79 H new ATOM 0 HG2 LYS A 2 -11.611 -6.883 0.463 1.00 1.60 H new ATOM 0 HG3 LYS A 2 -11.772 -7.817 -1.011 1.00 1.60 H new ATOM 0 HD2 LYS A 2 -11.134 -9.070 1.695 1.00 1.95 H new ATOM 0 HD3 LYS A 2 -12.766 -8.885 1.085 1.00 1.95 H new ATOM 0 HE2 LYS A 2 -12.115 -10.234 -0.956 1.00 1.70 H new ATOM 0 HE3 LYS A 2 -10.530 -10.483 -0.251 1.00 1.70 H new ATOM 0 HZ1 LYS A 2 -11.981 -12.345 0.177 1.00 2.49 H new ATOM 0 HZ2 LYS A 2 -11.571 -11.580 1.636 1.00 2.49 H new ATOM 0 HZ3 LYS A 2 -13.107 -11.339 0.953 1.00 2.49 H new ATOM 42 N CYS A 3 -6.921 -6.121 -0.249 1.00 0.69 N ATOM 43 CA CYS A 3 -5.496 -6.025 -0.529 1.00 0.82 C ATOM 44 C CYS A 3 -4.735 -6.417 0.730 1.00 0.56 C ATOM 45 O CYS A 3 -5.323 -6.499 1.812 1.00 0.65 O ATOM 46 CB CYS A 3 -5.154 -4.608 -0.998 1.00 1.21 C ATOM 47 SG CYS A 3 -5.316 -4.386 -2.784 1.00 2.22 S ATOM 0 H CYS A 3 -7.150 -5.944 0.729 1.00 0.69 H new ATOM 0 HA CYS A 3 -5.208 -6.703 -1.332 1.00 0.82 H new ATOM 0 HB2 CYS A 3 -5.806 -3.898 -0.490 1.00 1.21 H new ATOM 0 HB3 CYS A 3 -4.132 -4.371 -0.701 1.00 1.21 H new ATOM 52 N ASN A 4 -3.445 -6.712 0.570 1.00 0.61 N ATOM 53 CA ASN A 4 -2.584 -7.193 1.640 1.00 0.65 C ATOM 54 C ASN A 4 -2.243 -6.033 2.567 1.00 0.73 C ATOM 55 O ASN A 4 -1.987 -4.931 2.073 1.00 1.05 O ATOM 56 CB ASN A 4 -1.298 -7.794 1.055 1.00 0.83 C ATOM 57 CG ASN A 4 -1.613 -8.886 0.042 1.00 0.93 C ATOM 58 OD1 ASN A 4 -2.172 -9.922 0.405 1.00 1.48 O ATOM 59 ND2 ASN A 4 -1.328 -8.654 -1.235 1.00 0.94 N ATOM 0 H ASN A 4 -2.964 -6.620 -0.325 1.00 0.61 H new ATOM 0 HA ASN A 4 -3.104 -7.969 2.202 1.00 0.65 H new ATOM 0 HB2 ASN A 4 -0.711 -7.009 0.577 1.00 0.83 H new ATOM 0 HB3 ASN A 4 -0.687 -8.205 1.859 1.00 0.83 H new ATOM 0 HD21 ASN A 4 -1.573 -9.344 -1.946 1.00 0.94 H new ATOM 0 HD22 ASN A 4 -0.864 -7.786 -1.505 1.00 0.94 H new ATOM 66 N GLN A 5 -2.203 -6.279 3.885 1.00 0.98 N ATOM 67 CA GLN A 5 -1.573 -5.350 4.809 1.00 1.24 C ATOM 68 C GLN A 5 -0.535 -6.099 5.629 1.00 1.34 C ATOM 69 O GLN A 5 -0.755 -7.264 5.957 1.00 2.12 O ATOM 70 CB GLN A 5 -2.594 -4.677 5.713 1.00 2.21 C ATOM 71 CG GLN A 5 -3.836 -4.240 4.929 1.00 2.90 C ATOM 72 CD GLN A 5 -4.679 -3.288 5.761 1.00 3.84 C ATOM 73 OE1 GLN A 5 -5.018 -2.191 5.325 1.00 4.99 O ATOM 74 NE2 GLN A 5 -5.012 -3.697 6.980 1.00 4.30 N ATOM 0 H GLN A 5 -2.599 -7.110 4.324 1.00 0.98 H new ATOM 0 HA GLN A 5 -1.089 -4.559 4.237 1.00 1.24 H new ATOM 0 HB2 GLN A 5 -2.887 -5.364 6.507 1.00 2.21 H new ATOM 0 HB3 GLN A 5 -2.141 -3.809 6.192 1.00 2.21 H new ATOM 0 HG2 GLN A 5 -3.536 -3.754 4.001 1.00 2.90 H new ATOM 0 HG3 GLN A 5 -4.427 -5.114 4.654 1.00 2.90 H new ATOM 0 HE21 GLN A 5 -4.713 -4.615 7.309 1.00 4.30 H new ATOM 0 HE22 GLN A 5 -5.567 -3.093 7.587 1.00 4.30 H new ATOM 83 N LEU A 6 0.583 -5.429 5.922 1.00 1.28 N ATOM 84 CA LEU A 6 1.821 -6.080 6.345 1.00 1.45 C ATOM 85 C LEU A 6 2.243 -7.228 5.404 1.00 1.42 C ATOM 86 O LEU A 6 1.652 -7.438 4.344 1.00 1.98 O ATOM 87 CB LEU A 6 1.702 -6.496 7.818 1.00 2.11 C ATOM 88 CG LEU A 6 1.267 -5.321 8.709 1.00 2.03 C ATOM 89 CD1 LEU A 6 1.143 -5.804 10.155 1.00 2.90 C ATOM 90 CD2 LEU A 6 2.261 -4.154 8.629 1.00 1.88 C ATOM 0 H LEU A 6 0.653 -4.413 5.871 1.00 1.28 H new ATOM 0 HA LEU A 6 2.640 -5.364 6.269 1.00 1.45 H new ATOM 0 HB2 LEU A 6 0.981 -7.308 7.909 1.00 2.11 H new ATOM 0 HB3 LEU A 6 2.661 -6.881 8.166 1.00 2.11 H new ATOM 0 HG LEU A 6 0.303 -4.958 8.353 1.00 2.03 H new ATOM 0 HD11 LEU A 6 0.835 -4.974 10.791 1.00 2.90 H new ATOM 0 HD12 LEU A 6 0.400 -6.599 10.211 1.00 2.90 H new ATOM 0 HD13 LEU A 6 2.106 -6.184 10.496 1.00 2.90 H new ATOM 0 HD21 LEU A 6 1.921 -3.342 9.271 1.00 1.88 H new ATOM 0 HD22 LEU A 6 3.244 -4.490 8.959 1.00 1.88 H new ATOM 0 HD23 LEU A 6 2.325 -3.800 7.600 1.00 1.88 H new ATOM 102 N ILE A 7 3.324 -7.933 5.753 1.00 1.45 N ATOM 103 CA ILE A 7 3.801 -9.088 4.996 1.00 1.88 C ATOM 104 C ILE A 7 2.814 -10.264 4.999 1.00 1.93 C ATOM 105 O ILE A 7 2.457 -10.771 3.937 1.00 2.29 O ATOM 106 CB ILE A 7 5.258 -9.457 5.373 1.00 2.34 C ATOM 107 CG1 ILE A 7 6.256 -8.592 4.585 1.00 3.11 C ATOM 108 CG2 ILE A 7 5.561 -10.950 5.143 1.00 3.04 C ATOM 109 CD1 ILE A 7 7.608 -8.509 5.301 1.00 3.14 C ATOM 0 H ILE A 7 3.892 -7.716 6.572 1.00 1.45 H new ATOM 0 HA ILE A 7 3.841 -8.795 3.947 1.00 1.88 H new ATOM 0 HB ILE A 7 5.370 -9.259 6.439 1.00 2.34 H new ATOM 0 HG12 ILE A 7 6.395 -9.010 3.588 1.00 3.11 H new ATOM 0 HG13 ILE A 7 5.848 -7.589 4.456 1.00 3.11 H new ATOM 0 HG21 ILE A 7 6.594 -11.159 5.422 1.00 3.04 H new ATOM 0 HG22 ILE A 7 4.891 -11.555 5.753 1.00 3.04 H new ATOM 0 HG23 ILE A 7 5.413 -11.193 4.091 1.00 3.04 H new ATOM 0 HD11 ILE A 7 8.291 -7.891 4.718 1.00 3.14 H new ATOM 0 HD12 ILE A 7 7.471 -8.067 6.288 1.00 3.14 H new ATOM 0 HD13 ILE A 7 8.026 -9.510 5.407 1.00 3.14 H new ATOM 121 N PRO A 8 2.418 -10.746 6.182 1.00 1.80 N ATOM 122 CA PRO A 8 1.643 -11.954 6.331 1.00 1.97 C ATOM 123 C PRO A 8 0.188 -11.724 5.908 1.00 1.71 C ATOM 124 O PRO A 8 -0.274 -10.583 5.847 1.00 1.61 O ATOM 125 CB PRO A 8 1.781 -12.362 7.801 1.00 2.26 C ATOM 126 CG PRO A 8 2.276 -11.113 8.533 1.00 2.20 C ATOM 127 CD PRO A 8 2.757 -10.157 7.449 1.00 1.81 C ATOM 0 HA PRO A 8 2.001 -12.756 5.685 1.00 1.97 H new ATOM 0 HB2 PRO A 8 0.827 -12.700 8.205 1.00 2.26 H new ATOM 0 HB3 PRO A 8 2.485 -13.187 7.914 1.00 2.26 H new ATOM 0 HG2 PRO A 8 1.477 -10.664 9.123 1.00 2.20 H new ATOM 0 HG3 PRO A 8 3.083 -11.359 9.223 1.00 2.20 H new ATOM 0 HD2 PRO A 8 2.284 -9.181 7.559 1.00 1.81 H new ATOM 0 HD3 PRO A 8 3.833 -10.000 7.525 1.00 1.81 H new ATOM 135 N PRO A 9 -0.552 -12.802 5.605 1.00 1.79 N ATOM 136 CA PRO A 9 -1.909 -12.710 5.108 1.00 1.78 C ATOM 137 C PRO A 9 -2.894 -12.340 6.219 1.00 1.85 C ATOM 138 O PRO A 9 -3.714 -13.155 6.635 1.00 2.67 O ATOM 139 CB PRO A 9 -2.209 -14.061 4.450 1.00 1.99 C ATOM 140 CG PRO A 9 -1.209 -15.041 5.066 1.00 2.15 C ATOM 141 CD PRO A 9 -0.088 -14.179 5.647 1.00 2.13 C ATOM 0 HA PRO A 9 -2.020 -11.908 4.378 1.00 1.78 H new ATOM 0 HB2 PRO A 9 -3.235 -14.373 4.643 1.00 1.99 H new ATOM 0 HB3 PRO A 9 -2.091 -14.006 3.368 1.00 1.99 H new ATOM 0 HG2 PRO A 9 -1.680 -15.645 5.841 1.00 2.15 H new ATOM 0 HG3 PRO A 9 -0.823 -15.730 4.315 1.00 2.15 H new ATOM 0 HD2 PRO A 9 0.140 -14.479 6.670 1.00 2.13 H new ATOM 0 HD3 PRO A 9 0.829 -14.296 5.069 1.00 2.13 H new ATOM 149 N PHE A 10 -2.867 -11.074 6.634 1.00 1.54 N ATOM 150 CA PHE A 10 -3.981 -10.464 7.345 1.00 1.59 C ATOM 151 C PHE A 10 -4.968 -9.913 6.338 1.00 1.36 C ATOM 152 O PHE A 10 -6.168 -10.142 6.481 1.00 2.63 O ATOM 153 CB PHE A 10 -3.494 -9.348 8.270 1.00 1.95 C ATOM 154 CG PHE A 10 -2.495 -9.824 9.301 1.00 1.88 C ATOM 155 CD1 PHE A 10 -2.767 -10.979 10.057 1.00 2.37 C ATOM 156 CD2 PHE A 10 -1.301 -9.113 9.511 1.00 2.98 C ATOM 157 CE1 PHE A 10 -1.833 -11.448 10.991 1.00 2.85 C ATOM 158 CE2 PHE A 10 -0.399 -9.543 10.498 1.00 3.27 C ATOM 159 CZ PHE A 10 -0.648 -10.727 11.215 1.00 2.78 C ATOM 0 H PHE A 10 -2.075 -10.448 6.486 1.00 1.54 H new ATOM 0 HA PHE A 10 -4.466 -11.221 7.961 1.00 1.59 H new ATOM 0 HB2 PHE A 10 -3.040 -8.560 7.670 1.00 1.95 H new ATOM 0 HB3 PHE A 10 -4.351 -8.907 8.780 1.00 1.95 H new ATOM 0 HD1 PHE A 10 -3.699 -11.506 9.917 1.00 2.37 H new ATOM 0 HD2 PHE A 10 -1.078 -8.240 8.916 1.00 2.98 H new ATOM 0 HE1 PHE A 10 -2.024 -12.360 11.537 1.00 2.85 H new ATOM 0 HE2 PHE A 10 0.488 -8.963 10.707 1.00 3.27 H new ATOM 0 HZ PHE A 10 0.072 -11.082 11.938 1.00 2.78 H new ATOM 169 N TRP A 11 -4.438 -9.194 5.337 1.00 1.27 N ATOM 170 CA TRP A 11 -5.199 -8.435 4.354 1.00 1.07 C ATOM 171 C TRP A 11 -6.249 -7.552 5.040 1.00 1.44 C ATOM 172 O TRP A 11 -6.287 -7.454 6.265 1.00 2.27 O ATOM 173 CB TRP A 11 -5.728 -9.365 3.238 1.00 0.99 C ATOM 174 CG TRP A 11 -6.521 -10.561 3.674 1.00 1.28 C ATOM 175 CD1 TRP A 11 -6.008 -11.764 4.027 1.00 1.53 C ATOM 176 CD2 TRP A 11 -7.947 -10.636 3.977 1.00 1.51 C ATOM 177 NE1 TRP A 11 -7.007 -12.564 4.539 1.00 1.90 N ATOM 178 CE2 TRP A 11 -8.225 -11.917 4.540 1.00 1.92 C ATOM 179 CE3 TRP A 11 -9.030 -9.737 3.864 1.00 1.51 C ATOM 180 CZ2 TRP A 11 -9.508 -12.284 4.970 1.00 2.29 C ATOM 181 CZ3 TRP A 11 -10.319 -10.091 4.304 1.00 1.88 C ATOM 182 CH2 TRP A 11 -10.562 -11.366 4.844 1.00 2.26 C ATOM 0 H TRP A 11 -3.431 -9.128 5.191 1.00 1.27 H new ATOM 0 HA TRP A 11 -4.548 -7.729 3.838 1.00 1.07 H new ATOM 0 HB2 TRP A 11 -6.349 -8.772 2.567 1.00 0.99 H new ATOM 0 HB3 TRP A 11 -4.876 -9.716 2.656 1.00 0.99 H new ATOM 0 HD1 TRP A 11 -4.973 -12.053 3.923 1.00 1.53 H new ATOM 0 HE1 TRP A 11 -6.863 -13.516 4.875 1.00 1.90 H new ATOM 0 HE3 TRP A 11 -8.866 -8.761 3.432 1.00 1.51 H new ATOM 0 HZ2 TRP A 11 -9.683 -13.262 5.393 1.00 2.29 H new ATOM 0 HZ3 TRP A 11 -11.127 -9.378 4.226 1.00 1.88 H new ATOM 0 HH2 TRP A 11 -11.558 -11.638 5.161 1.00 2.26 H new ATOM 192 N LYS A 12 -7.070 -6.841 4.270 1.00 0.98 N ATOM 193 CA LYS A 12 -8.219 -6.150 4.813 1.00 1.16 C ATOM 194 C LYS A 12 -9.125 -5.747 3.657 1.00 0.87 C ATOM 195 O LYS A 12 -8.651 -5.489 2.550 1.00 0.71 O ATOM 196 CB LYS A 12 -7.767 -4.929 5.632 1.00 1.57 C ATOM 197 CG LYS A 12 -8.941 -4.298 6.371 1.00 2.28 C ATOM 198 CD LYS A 12 -8.493 -3.060 7.151 1.00 3.01 C ATOM 199 CE LYS A 12 -9.712 -2.220 7.555 1.00 4.73 C ATOM 200 NZ LYS A 12 -10.337 -1.550 6.391 1.00 6.45 N ATOM 0 H LYS A 12 -6.953 -6.733 3.263 1.00 0.98 H new ATOM 0 HA LYS A 12 -8.773 -6.802 5.489 1.00 1.16 H new ATOM 0 HB2 LYS A 12 -7.002 -5.230 6.348 1.00 1.57 H new ATOM 0 HB3 LYS A 12 -7.311 -4.192 4.971 1.00 1.57 H new ATOM 0 HG2 LYS A 12 -9.719 -4.022 5.659 1.00 2.28 H new ATOM 0 HG3 LYS A 12 -9.379 -5.025 7.055 1.00 2.28 H new ATOM 0 HD2 LYS A 12 -7.939 -3.362 8.040 1.00 3.01 H new ATOM 0 HD3 LYS A 12 -7.816 -2.462 6.541 1.00 3.01 H new ATOM 0 HE2 LYS A 12 -10.447 -2.860 8.042 1.00 4.73 H new ATOM 0 HE3 LYS A 12 -9.409 -1.470 8.285 1.00 4.73 H new ATOM 0 HZ1 LYS A 12 -11.045 -0.865 6.724 1.00 6.45 H new ATOM 0 HZ2 LYS A 12 -9.606 -1.054 5.842 1.00 6.45 H new ATOM 0 HZ3 LYS A 12 -10.800 -2.260 5.789 1.00 6.45 H new ATOM 214 N THR A 13 -10.431 -5.687 3.925 1.00 0.93 N ATOM 215 CA THR A 13 -11.402 -5.064 3.050 1.00 0.82 C ATOM 216 C THR A 13 -11.216 -3.544 3.076 1.00 0.72 C ATOM 217 O THR A 13 -11.215 -2.917 4.146 1.00 0.97 O ATOM 218 CB THR A 13 -12.807 -5.499 3.487 1.00 1.14 C ATOM 219 OG1 THR A 13 -12.773 -6.879 3.791 1.00 1.46 O ATOM 220 CG2 THR A 13 -13.845 -5.261 2.387 1.00 1.10 C ATOM 0 H THR A 13 -10.841 -6.079 4.773 1.00 0.93 H new ATOM 0 HA THR A 13 -11.261 -5.382 2.017 1.00 0.82 H new ATOM 0 HB THR A 13 -13.095 -4.907 4.356 1.00 1.14 H new ATOM 0 HG1 THR A 13 -13.664 -7.174 4.074 1.00 1.46 H new ATOM 0 HG21 THR A 13 -14.826 -5.582 2.737 1.00 1.10 H new ATOM 0 HG22 THR A 13 -13.877 -4.200 2.141 1.00 1.10 H new ATOM 0 HG23 THR A 13 -13.572 -5.831 1.499 1.00 1.10 H new ATOM 228 N CYS A 14 -11.029 -2.956 1.895 1.00 0.56 N ATOM 229 CA CYS A 14 -10.857 -1.519 1.756 1.00 0.60 C ATOM 230 C CYS A 14 -12.233 -0.850 1.870 1.00 0.68 C ATOM 231 O CYS A 14 -13.153 -1.282 1.174 1.00 0.81 O ATOM 232 CB CYS A 14 -10.214 -1.192 0.410 1.00 0.69 C ATOM 233 SG CYS A 14 -8.565 -1.864 0.089 1.00 0.87 S ATOM 0 H CYS A 14 -10.993 -3.465 1.012 1.00 0.56 H new ATOM 0 HA CYS A 14 -10.201 -1.145 2.542 1.00 0.60 H new ATOM 0 HB2 CYS A 14 -10.881 -1.546 -0.376 1.00 0.69 H new ATOM 0 HB3 CYS A 14 -10.159 -0.107 0.318 1.00 0.69 H new ATOM 238 N PRO A 15 -12.415 0.158 2.743 1.00 0.72 N ATOM 239 CA PRO A 15 -13.715 0.770 2.955 1.00 0.89 C ATOM 240 C PRO A 15 -14.128 1.622 1.751 1.00 0.88 C ATOM 241 O PRO A 15 -13.302 2.020 0.931 1.00 0.82 O ATOM 242 CB PRO A 15 -13.605 1.578 4.251 1.00 1.07 C ATOM 243 CG PRO A 15 -12.106 1.770 4.492 1.00 0.97 C ATOM 244 CD PRO A 15 -11.394 0.773 3.575 1.00 0.76 C ATOM 0 HA PRO A 15 -14.502 0.022 3.052 1.00 0.89 H new ATOM 0 HB2 PRO A 15 -14.113 2.538 4.158 1.00 1.07 H new ATOM 0 HB3 PRO A 15 -14.071 1.050 5.083 1.00 1.07 H new ATOM 0 HG2 PRO A 15 -11.803 2.792 4.265 1.00 0.97 H new ATOM 0 HG3 PRO A 15 -11.853 1.587 5.536 1.00 0.97 H new ATOM 0 HD2 PRO A 15 -10.649 1.278 2.961 1.00 0.76 H new ATOM 0 HD3 PRO A 15 -10.867 0.019 4.160 1.00 0.76 H new ATOM 252 N LYS A 16 -15.431 1.868 1.608 1.00 1.04 N ATOM 253 CA LYS A 16 -15.954 2.547 0.434 1.00 1.14 C ATOM 254 C LYS A 16 -15.462 3.993 0.407 1.00 1.19 C ATOM 255 O LYS A 16 -15.612 4.718 1.387 1.00 1.40 O ATOM 256 CB LYS A 16 -17.484 2.465 0.412 1.00 1.41 C ATOM 257 CG LYS A 16 -18.059 2.904 -0.945 1.00 1.63 C ATOM 258 CD LYS A 16 -18.024 1.754 -1.967 1.00 3.00 C ATOM 259 CE LYS A 16 -19.282 0.876 -1.871 1.00 3.69 C ATOM 260 NZ LYS A 16 -20.442 1.493 -2.550 1.00 3.78 N ATOM 0 H LYS A 16 -16.139 1.605 2.293 1.00 1.04 H new ATOM 0 HA LYS A 16 -15.587 2.053 -0.466 1.00 1.14 H new ATOM 0 HB2 LYS A 16 -17.797 1.443 0.626 1.00 1.41 H new ATOM 0 HB3 LYS A 16 -17.893 3.095 1.201 1.00 1.41 H new ATOM 0 HG2 LYS A 16 -19.086 3.245 -0.814 1.00 1.63 H new ATOM 0 HG3 LYS A 16 -17.488 3.750 -1.327 1.00 1.63 H new ATOM 0 HD2 LYS A 16 -17.941 2.163 -2.974 1.00 3.00 H new ATOM 0 HD3 LYS A 16 -17.138 1.142 -1.797 1.00 3.00 H new ATOM 0 HE2 LYS A 16 -19.079 -0.099 -2.315 1.00 3.69 H new ATOM 0 HE3 LYS A 16 -19.525 0.704 -0.822 1.00 3.69 H new ATOM 0 HZ1 LYS A 16 -21.269 0.868 -2.461 1.00 3.78 H new ATOM 0 HZ2 LYS A 16 -20.653 2.412 -2.110 1.00 3.78 H new ATOM 0 HZ3 LYS A 16 -20.221 1.634 -3.556 1.00 3.78 H new ATOM 274 N GLY A 17 -14.880 4.403 -0.722 1.00 1.17 N ATOM 275 CA GLY A 17 -14.320 5.724 -0.904 1.00 1.29 C ATOM 276 C GLY A 17 -12.855 5.779 -0.476 1.00 0.81 C ATOM 277 O GLY A 17 -12.241 6.834 -0.589 1.00 1.04 O ATOM 0 H GLY A 17 -14.788 3.807 -1.545 1.00 1.17 H new ATOM 0 HA2 GLY A 17 -14.405 6.014 -1.951 1.00 1.29 H new ATOM 0 HA3 GLY A 17 -14.896 6.446 -0.326 1.00 1.29 H new ATOM 281 N LYS A 18 -12.285 4.655 -0.023 1.00 0.62 N ATOM 282 CA LYS A 18 -10.889 4.559 0.358 1.00 0.53 C ATOM 283 C LYS A 18 -10.345 3.259 -0.222 1.00 0.63 C ATOM 284 O LYS A 18 -10.073 2.308 0.509 1.00 1.08 O ATOM 285 CB LYS A 18 -10.793 4.627 1.886 1.00 0.92 C ATOM 286 CG LYS A 18 -9.331 4.716 2.334 1.00 0.96 C ATOM 287 CD LYS A 18 -9.202 4.739 3.863 1.00 0.82 C ATOM 288 CE LYS A 18 -8.542 6.042 4.331 1.00 1.58 C ATOM 289 NZ LYS A 18 -9.404 7.217 4.098 1.00 3.15 N ATOM 0 H LYS A 18 -12.797 3.780 0.087 1.00 0.62 H new ATOM 0 HA LYS A 18 -10.288 5.380 -0.033 1.00 0.53 H new ATOM 0 HB2 LYS A 18 -11.344 5.494 2.252 1.00 0.92 H new ATOM 0 HB3 LYS A 18 -11.260 3.745 2.324 1.00 0.92 H new ATOM 0 HG2 LYS A 18 -8.777 3.866 1.936 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -8.878 5.616 1.918 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -10.188 4.641 4.318 1.00 0.82 H new ATOM 0 HD3 LYS A 18 -8.611 3.886 4.196 1.00 0.82 H new ATOM 0 HE2 LYS A 18 -8.310 5.969 5.393 1.00 1.58 H new ATOM 0 HE3 LYS A 18 -7.596 6.177 3.806 1.00 1.58 H new ATOM 0 HZ1 LYS A 18 -8.812 8.062 3.967 1.00 3.15 H new ATOM 0 HZ2 LYS A 18 -9.979 7.062 3.246 1.00 3.15 H new ATOM 0 HZ3 LYS A 18 -10.030 7.357 4.917 1.00 3.15 H new ATOM 303 N ASN A 19 -10.246 3.203 -1.553 1.00 0.48 N ATOM 304 CA ASN A 19 -10.054 1.958 -2.287 1.00 0.48 C ATOM 305 C ASN A 19 -8.835 2.025 -3.199 1.00 0.47 C ATOM 306 O ASN A 19 -8.861 1.450 -4.284 1.00 0.62 O ATOM 307 CB ASN A 19 -11.319 1.602 -3.088 1.00 0.54 C ATOM 308 CG ASN A 19 -12.583 1.697 -2.239 1.00 0.77 C ATOM 309 OD1 ASN A 19 -13.316 2.683 -2.283 1.00 1.64 O ATOM 310 ND2 ASN A 19 -12.831 0.682 -1.422 1.00 1.99 N ATOM 0 H ASN A 19 -10.298 4.027 -2.151 1.00 0.48 H new ATOM 0 HA ASN A 19 -9.872 1.168 -1.558 1.00 0.48 H new ATOM 0 HB2 ASN A 19 -11.406 2.272 -3.943 1.00 0.54 H new ATOM 0 HB3 ASN A 19 -11.224 0.591 -3.484 1.00 0.54 H new ATOM 0 HD21 ASN A 19 -13.647 0.707 -0.810 1.00 1.99 H new ATOM 0 HD22 ASN A 19 -12.206 -0.124 -1.406 1.00 1.99 H new ATOM 317 N LEU A 20 -7.762 2.690 -2.763 1.00 0.40 N ATOM 318 CA LEU A 20 -6.479 2.593 -3.445 1.00 0.45 C ATOM 319 C LEU A 20 -5.550 1.683 -2.685 1.00 0.64 C ATOM 320 O LEU A 20 -5.322 1.935 -1.510 1.00 1.27 O ATOM 321 CB LEU A 20 -5.821 3.963 -3.602 1.00 0.51 C ATOM 322 CG LEU A 20 -6.354 4.682 -4.842 1.00 0.41 C ATOM 323 CD1 LEU A 20 -5.535 5.945 -5.089 1.00 0.54 C ATOM 324 CD2 LEU A 20 -6.282 3.787 -6.071 1.00 0.34 C ATOM 0 H LEU A 20 -7.761 3.298 -1.944 1.00 0.40 H new ATOM 0 HA LEU A 20 -6.669 2.184 -4.437 1.00 0.45 H new ATOM 0 HB2 LEU A 20 -6.012 4.567 -2.715 1.00 0.51 H new ATOM 0 HB3 LEU A 20 -4.740 3.846 -3.680 1.00 0.51 H new ATOM 0 HG LEU A 20 -7.398 4.940 -4.665 1.00 0.41 H new ATOM 0 HD11 LEU A 20 -5.915 6.458 -5.973 1.00 0.54 H new ATOM 0 HD12 LEU A 20 -5.614 6.605 -4.225 1.00 0.54 H new ATOM 0 HD13 LEU A 20 -4.490 5.676 -5.246 1.00 0.54 H new ATOM 0 HD21 LEU A 20 -6.668 4.326 -6.936 1.00 0.34 H new ATOM 0 HD22 LEU A 20 -5.246 3.502 -6.253 1.00 0.34 H new ATOM 0 HD23 LEU A 20 -6.881 2.892 -5.905 1.00 0.34 H new ATOM 336 N CYS A 21 -4.982 0.668 -3.340 1.00 0.35 N ATOM 337 CA CYS A 21 -3.981 -0.151 -2.688 1.00 0.43 C ATOM 338 C CYS A 21 -2.634 0.525 -2.928 1.00 0.43 C ATOM 339 O CYS A 21 -2.187 0.636 -4.068 1.00 0.47 O ATOM 340 CB CYS A 21 -4.025 -1.598 -3.177 1.00 0.63 C ATOM 341 SG CYS A 21 -5.647 -2.351 -2.959 1.00 0.73 S ATOM 0 H CYS A 21 -5.198 0.404 -4.301 1.00 0.35 H new ATOM 0 HA CYS A 21 -4.169 -0.222 -1.617 1.00 0.43 H new ATOM 0 HB2 CYS A 21 -3.752 -1.630 -4.232 1.00 0.63 H new ATOM 0 HB3 CYS A 21 -3.281 -2.183 -2.637 1.00 0.63 H new ATOM 346 N TYR A 22 -2.017 1.019 -1.857 1.00 0.44 N ATOM 347 CA TYR A 22 -0.650 1.520 -1.813 1.00 0.41 C ATOM 348 C TYR A 22 0.287 0.514 -1.138 1.00 0.49 C ATOM 349 O TYR A 22 -0.139 -0.330 -0.340 1.00 0.59 O ATOM 350 CB TYR A 22 -0.580 2.883 -1.105 1.00 0.38 C ATOM 351 CG TYR A 22 -0.533 2.829 0.416 1.00 0.41 C ATOM 352 CD1 TYR A 22 -1.772 2.825 1.092 1.00 1.51 C ATOM 353 CD2 TYR A 22 0.654 2.748 1.160 1.00 1.56 C ATOM 354 CE1 TYR A 22 -1.827 2.825 2.495 1.00 1.57 C ATOM 355 CE2 TYR A 22 0.597 2.705 2.567 1.00 1.54 C ATOM 356 CZ TYR A 22 -0.637 2.792 3.234 1.00 0.54 C ATOM 357 OH TYR A 22 -0.673 2.708 4.593 1.00 0.64 O ATOM 0 H TYR A 22 -2.483 1.083 -0.952 1.00 0.44 H new ATOM 0 HA TYR A 22 -0.318 1.655 -2.842 1.00 0.41 H new ATOM 0 HB2 TYR A 22 0.304 3.412 -1.460 1.00 0.38 H new ATOM 0 HB3 TYR A 22 -1.446 3.473 -1.404 1.00 0.38 H new ATOM 0 HD1 TYR A 22 -2.690 2.822 0.523 1.00 1.51 H new ATOM 0 HD2 TYR A 22 1.608 2.719 0.655 1.00 1.56 H new ATOM 0 HE1 TYR A 22 -2.781 2.850 3.001 1.00 1.57 H new ATOM 0 HE2 TYR A 22 1.509 2.604 3.137 1.00 1.54 H new ATOM 0 HH TYR A 22 -0.636 1.767 4.864 1.00 0.64 H new ATOM 367 N LYS A 23 1.583 0.646 -1.434 1.00 0.53 N ATOM 368 CA LYS A 23 2.652 -0.134 -0.833 1.00 0.71 C ATOM 369 C LYS A 23 3.817 0.787 -0.476 1.00 0.75 C ATOM 370 O LYS A 23 4.536 1.244 -1.365 1.00 0.91 O ATOM 371 CB LYS A 23 3.087 -1.204 -1.831 1.00 0.93 C ATOM 372 CG LYS A 23 4.212 -2.076 -1.261 1.00 1.18 C ATOM 373 CD LYS A 23 4.782 -2.954 -2.374 1.00 1.14 C ATOM 374 CE LYS A 23 6.227 -2.593 -2.736 1.00 2.05 C ATOM 375 NZ LYS A 23 6.384 -1.172 -3.117 1.00 3.78 N ATOM 0 H LYS A 23 1.920 1.321 -2.120 1.00 0.53 H new ATOM 0 HA LYS A 23 2.309 -0.616 0.083 1.00 0.71 H new ATOM 0 HB2 LYS A 23 2.234 -1.831 -2.089 1.00 0.93 H new ATOM 0 HB3 LYS A 23 3.424 -0.729 -2.752 1.00 0.93 H new ATOM 0 HG2 LYS A 23 4.997 -1.448 -0.839 1.00 1.18 H new ATOM 0 HG3 LYS A 23 3.831 -2.697 -0.451 1.00 1.18 H new ATOM 0 HD2 LYS A 23 4.740 -3.998 -2.064 1.00 1.14 H new ATOM 0 HD3 LYS A 23 4.156 -2.860 -3.261 1.00 1.14 H new ATOM 0 HE2 LYS A 23 6.875 -2.811 -1.887 1.00 2.05 H new ATOM 0 HE3 LYS A 23 6.559 -3.224 -3.560 1.00 2.05 H new ATOM 0 HZ1 LYS A 23 6.666 -1.110 -4.116 1.00 3.78 H new ATOM 0 HZ2 LYS A 23 5.481 -0.674 -2.980 1.00 3.78 H new ATOM 0 HZ3 LYS A 23 7.116 -0.732 -2.523 1.00 3.78 H new ATOM 389 N MET A 24 4.024 1.018 0.821 1.00 0.75 N ATOM 390 CA MET A 24 5.008 1.959 1.334 1.00 0.71 C ATOM 391 C MET A 24 6.352 1.257 1.512 1.00 0.72 C ATOM 392 O MET A 24 6.660 0.741 2.589 1.00 0.69 O ATOM 393 CB MET A 24 4.493 2.533 2.656 1.00 0.80 C ATOM 394 CG MET A 24 5.417 3.616 3.221 1.00 0.80 C ATOM 395 SD MET A 24 4.713 4.481 4.643 1.00 1.08 S ATOM 396 CE MET A 24 6.149 5.426 5.185 1.00 1.60 C ATOM 0 H MET A 24 3.499 0.544 1.556 1.00 0.75 H new ATOM 0 HA MET A 24 5.156 2.778 0.631 1.00 0.71 H new ATOM 0 HB2 MET A 24 3.498 2.951 2.504 1.00 0.80 H new ATOM 0 HB3 MET A 24 4.393 1.728 3.384 1.00 0.80 H new ATOM 0 HG2 MET A 24 6.364 3.161 3.513 1.00 0.80 H new ATOM 0 HG3 MET A 24 5.640 4.340 2.437 1.00 0.80 H new ATOM 0 HE1 MET A 24 5.885 6.019 6.060 1.00 1.60 H new ATOM 0 HE2 MET A 24 6.959 4.743 5.441 1.00 1.60 H new ATOM 0 HE3 MET A 24 6.473 6.088 4.382 1.00 1.60 H new ATOM 406 N THR A 25 7.143 1.239 0.446 1.00 0.97 N ATOM 407 CA THR A 25 8.548 0.874 0.491 1.00 0.90 C ATOM 408 C THR A 25 9.405 2.116 0.747 1.00 0.71 C ATOM 409 O THR A 25 8.946 3.243 0.580 1.00 0.84 O ATOM 410 CB THR A 25 8.916 0.169 -0.825 1.00 1.03 C ATOM 411 OG1 THR A 25 7.975 0.469 -1.846 1.00 1.20 O ATOM 412 CG2 THR A 25 8.910 -1.340 -0.588 1.00 1.36 C ATOM 0 H THR A 25 6.817 1.483 -0.489 1.00 0.97 H new ATOM 0 HA THR A 25 8.740 0.184 1.313 1.00 0.90 H new ATOM 0 HB THR A 25 9.900 0.515 -1.142 1.00 1.03 H new ATOM 0 HG1 THR A 25 7.930 1.439 -1.975 1.00 1.20 H new ATOM 0 HG21 THR A 25 9.169 -1.855 -1.513 1.00 1.36 H new ATOM 0 HG22 THR A 25 9.639 -1.590 0.183 1.00 1.36 H new ATOM 0 HG23 THR A 25 7.917 -1.654 -0.264 1.00 1.36 H new ATOM 420 N MET A 26 10.653 1.911 1.163 1.00 0.60 N ATOM 421 CA MET A 26 11.609 2.984 1.382 1.00 0.64 C ATOM 422 C MET A 26 12.453 3.156 0.127 1.00 0.63 C ATOM 423 O MET A 26 12.760 2.188 -0.557 1.00 0.69 O ATOM 424 CB MET A 26 12.505 2.638 2.574 1.00 0.83 C ATOM 425 CG MET A 26 11.672 2.332 3.826 1.00 1.05 C ATOM 426 SD MET A 26 10.559 3.658 4.363 1.00 3.32 S ATOM 427 CE MET A 26 11.766 4.869 4.946 1.00 3.74 C ATOM 0 H MET A 26 11.029 0.983 1.358 1.00 0.60 H new ATOM 0 HA MET A 26 11.082 3.914 1.597 1.00 0.64 H new ATOM 0 HB2 MET A 26 13.125 1.776 2.328 1.00 0.83 H new ATOM 0 HB3 MET A 26 13.180 3.469 2.778 1.00 0.83 H new ATOM 0 HG2 MET A 26 11.079 1.437 3.637 1.00 1.05 H new ATOM 0 HG3 MET A 26 12.352 2.097 4.645 1.00 1.05 H new ATOM 0 HE1 MET A 26 11.245 5.723 5.378 1.00 3.74 H new ATOM 0 HE2 MET A 26 12.404 4.412 5.703 1.00 3.74 H new ATOM 0 HE3 MET A 26 12.379 5.204 4.109 1.00 3.74 H new ATOM 437 N ARG A 27 12.878 4.380 -0.152 1.00 0.80 N ATOM 438 CA ARG A 27 13.974 4.633 -1.068 1.00 0.99 C ATOM 439 C ARG A 27 15.334 4.266 -0.468 1.00 1.21 C ATOM 440 O ARG A 27 16.189 3.741 -1.178 1.00 1.38 O ATOM 441 CB ARG A 27 13.930 6.108 -1.465 1.00 1.19 C ATOM 442 CG ARG A 27 14.408 6.375 -2.898 1.00 1.23 C ATOM 443 CD ARG A 27 15.905 6.750 -2.870 1.00 1.75 C ATOM 444 NE ARG A 27 16.421 7.037 -4.216 1.00 2.58 N ATOM 445 CZ ARG A 27 16.997 6.132 -5.025 1.00 3.77 C ATOM 446 NH1 ARG A 27 17.026 4.842 -4.669 1.00 4.18 N ATOM 447 NH2 ARG A 27 17.539 6.519 -6.187 1.00 5.07 N ATOM 0 H ARG A 27 12.471 5.224 0.252 1.00 0.80 H new ATOM 0 HA ARG A 27 13.854 3.999 -1.946 1.00 0.99 H new ATOM 0 HB2 ARG A 27 12.909 6.474 -1.358 1.00 1.19 H new ATOM 0 HB3 ARG A 27 14.548 6.680 -0.773 1.00 1.19 H new ATOM 0 HG2 ARG A 27 14.253 5.491 -3.517 1.00 1.23 H new ATOM 0 HG3 ARG A 27 13.827 7.182 -3.344 1.00 1.23 H new ATOM 0 HD2 ARG A 27 16.049 7.622 -2.232 1.00 1.75 H new ATOM 0 HD3 ARG A 27 16.476 5.933 -2.428 1.00 1.75 H new ATOM 0 HE ARG A 27 16.336 7.993 -4.561 1.00 2.58 H new ATOM 0 HH11 ARG A 27 16.611 4.547 -3.785 1.00 4.18 H new ATOM 0 HH12 ARG A 27 17.463 4.154 -5.282 1.00 4.18 H new ATOM 0 HH21 ARG A 27 17.515 7.502 -6.459 1.00 5.07 H new ATOM 0 HH22 ARG A 27 17.976 5.831 -6.800 1.00 5.07 H new ATOM 461 N ALA A 28 15.549 4.567 0.818 1.00 1.31 N ATOM 462 CA ALA A 28 16.833 4.340 1.477 1.00 1.58 C ATOM 463 C ALA A 28 17.129 2.850 1.645 1.00 1.54 C ATOM 464 O ALA A 28 18.288 2.452 1.703 1.00 1.80 O ATOM 465 CB ALA A 28 16.842 5.024 2.848 1.00 1.72 C ATOM 0 H ALA A 28 14.838 4.973 1.426 1.00 1.31 H new ATOM 0 HA ALA A 28 17.610 4.767 0.843 1.00 1.58 H new ATOM 0 HB1 ALA A 28 17.802 4.851 3.335 1.00 1.72 H new ATOM 0 HB2 ALA A 28 16.687 6.095 2.721 1.00 1.72 H new ATOM 0 HB3 ALA A 28 16.043 4.613 3.465 1.00 1.72 H new ATOM 471 N ALA A 29 16.076 2.040 1.775 1.00 1.30 N ATOM 472 CA ALA A 29 16.194 0.644 2.183 1.00 1.37 C ATOM 473 C ALA A 29 14.851 -0.069 2.030 1.00 1.21 C ATOM 474 O ALA A 29 14.198 -0.364 3.032 1.00 1.22 O ATOM 475 CB ALA A 29 16.694 0.567 3.636 1.00 1.53 C ATOM 0 H ALA A 29 15.116 2.337 1.599 1.00 1.30 H new ATOM 0 HA ALA A 29 16.917 0.143 1.540 1.00 1.37 H new ATOM 0 HB1 ALA A 29 16.781 -0.477 3.936 1.00 1.53 H new ATOM 0 HB2 ALA A 29 17.669 1.048 3.711 1.00 1.53 H new ATOM 0 HB3 ALA A 29 15.987 1.076 4.291 1.00 1.53 H new ATOM 481 N PRO A 30 14.409 -0.349 0.792 1.00 1.18 N ATOM 482 CA PRO A 30 13.194 -1.099 0.520 1.00 1.20 C ATOM 483 C PRO A 30 13.384 -2.581 0.861 1.00 1.47 C ATOM 484 O PRO A 30 13.249 -3.448 0.004 1.00 1.77 O ATOM 485 CB PRO A 30 12.874 -0.859 -0.962 1.00 1.27 C ATOM 486 CG PRO A 30 14.187 -0.389 -1.594 1.00 1.38 C ATOM 487 CD PRO A 30 15.079 0.049 -0.431 1.00 1.30 C ATOM 0 HA PRO A 30 12.358 -0.771 1.138 1.00 1.20 H new ATOM 0 HB2 PRO A 30 12.514 -1.771 -1.438 1.00 1.27 H new ATOM 0 HB3 PRO A 30 12.092 -0.109 -1.078 1.00 1.27 H new ATOM 0 HG2 PRO A 30 14.655 -1.191 -2.165 1.00 1.38 H new ATOM 0 HG3 PRO A 30 14.014 0.435 -2.286 1.00 1.38 H new ATOM 0 HD2 PRO A 30 16.061 -0.418 -0.502 1.00 1.30 H new ATOM 0 HD3 PRO A 30 15.236 1.127 -0.451 1.00 1.30 H new ATOM 495 N MET A 31 13.670 -2.873 2.131 1.00 1.50 N ATOM 496 CA MET A 31 13.742 -4.230 2.631 1.00 1.68 C ATOM 497 C MET A 31 12.330 -4.716 2.946 1.00 1.56 C ATOM 498 O MET A 31 11.987 -5.860 2.661 1.00 1.81 O ATOM 499 CB MET A 31 14.648 -4.281 3.869 1.00 1.90 C ATOM 500 CG MET A 31 14.942 -5.740 4.251 1.00 2.14 C ATOM 501 SD MET A 31 15.946 -6.658 3.054 1.00 3.03 S ATOM 502 CE MET A 31 17.586 -6.030 3.468 1.00 4.22 C ATOM 0 H MET A 31 13.858 -2.163 2.839 1.00 1.50 H new ATOM 0 HA MET A 31 14.175 -4.889 1.879 1.00 1.68 H new ATOM 0 HB2 MET A 31 15.581 -3.755 3.668 1.00 1.90 H new ATOM 0 HB3 MET A 31 14.167 -3.769 4.702 1.00 1.90 H new ATOM 0 HG2 MET A 31 15.451 -5.752 5.215 1.00 2.14 H new ATOM 0 HG3 MET A 31 13.995 -6.263 4.385 1.00 2.14 H new ATOM 0 HE1 MET A 31 18.328 -6.496 2.820 1.00 4.22 H new ATOM 0 HE2 MET A 31 17.608 -4.949 3.327 1.00 4.22 H new ATOM 0 HE3 MET A 31 17.814 -6.265 4.508 1.00 4.22 H new ATOM 512 N VAL A 32 11.517 -3.844 3.555 1.00 1.39 N ATOM 513 CA VAL A 32 10.176 -4.176 4.002 1.00 1.56 C ATOM 514 C VAL A 32 9.195 -3.147 3.432 1.00 1.33 C ATOM 515 O VAL A 32 9.403 -1.948 3.621 1.00 1.04 O ATOM 516 CB VAL A 32 10.125 -4.216 5.541 1.00 1.89 C ATOM 517 CG1 VAL A 32 8.765 -4.740 6.019 1.00 2.29 C ATOM 518 CG2 VAL A 32 11.216 -5.140 6.099 1.00 2.14 C ATOM 0 H VAL A 32 11.784 -2.879 3.749 1.00 1.39 H new ATOM 0 HA VAL A 32 9.893 -5.165 3.641 1.00 1.56 H new ATOM 0 HB VAL A 32 10.283 -3.199 5.900 1.00 1.89 H new ATOM 0 HG11 VAL A 32 8.746 -4.762 7.109 1.00 2.29 H new ATOM 0 HG12 VAL A 32 7.974 -4.084 5.655 1.00 2.29 H new ATOM 0 HG13 VAL A 32 8.607 -5.747 5.633 1.00 2.29 H new ATOM 0 HG21 VAL A 32 11.161 -5.152 7.188 1.00 2.14 H new ATOM 0 HG22 VAL A 32 11.068 -6.150 5.717 1.00 2.14 H new ATOM 0 HG23 VAL A 32 12.195 -4.775 5.790 1.00 2.14 H new ATOM 528 N PRO A 33 8.116 -3.580 2.759 1.00 1.56 N ATOM 529 CA PRO A 33 6.946 -2.746 2.590 1.00 1.47 C ATOM 530 C PRO A 33 6.365 -2.551 3.988 1.00 1.38 C ATOM 531 O PRO A 33 5.776 -3.478 4.543 1.00 1.73 O ATOM 532 CB PRO A 33 6.017 -3.509 1.640 1.00 1.87 C ATOM 533 CG PRO A 33 6.500 -4.962 1.647 1.00 2.18 C ATOM 534 CD PRO A 33 7.864 -4.947 2.338 1.00 1.97 C ATOM 0 HA PRO A 33 7.131 -1.761 2.161 1.00 1.47 H new ATOM 0 HB2 PRO A 33 4.981 -3.442 1.971 1.00 1.87 H new ATOM 0 HB3 PRO A 33 6.058 -3.090 0.635 1.00 1.87 H new ATOM 0 HG2 PRO A 33 5.799 -5.604 2.180 1.00 2.18 H new ATOM 0 HG3 PRO A 33 6.580 -5.352 0.632 1.00 2.18 H new ATOM 0 HD2 PRO A 33 7.869 -5.621 3.195 1.00 1.97 H new ATOM 0 HD3 PRO A 33 8.644 -5.290 1.658 1.00 1.97 H new ATOM 542 N VAL A 34 6.515 -1.357 4.567 1.00 1.07 N ATOM 543 CA VAL A 34 6.513 -1.202 6.019 1.00 1.18 C ATOM 544 C VAL A 34 5.117 -1.123 6.638 1.00 1.20 C ATOM 545 O VAL A 34 4.925 -1.588 7.760 1.00 1.44 O ATOM 546 CB VAL A 34 7.389 -0.004 6.406 1.00 1.22 C ATOM 547 CG1 VAL A 34 6.642 1.322 6.217 1.00 1.60 C ATOM 548 CG2 VAL A 34 7.886 -0.142 7.849 1.00 1.86 C ATOM 0 H VAL A 34 6.639 -0.486 4.051 1.00 1.07 H new ATOM 0 HA VAL A 34 6.939 -2.112 6.441 1.00 1.18 H new ATOM 0 HB VAL A 34 8.252 0.004 5.740 1.00 1.22 H new ATOM 0 HG11 VAL A 34 7.292 2.150 6.501 1.00 1.60 H new ATOM 0 HG12 VAL A 34 6.352 1.430 5.172 1.00 1.60 H new ATOM 0 HG13 VAL A 34 5.750 1.330 6.844 1.00 1.60 H new ATOM 0 HG21 VAL A 34 8.506 0.718 8.104 1.00 1.86 H new ATOM 0 HG22 VAL A 34 7.032 -0.187 8.525 1.00 1.86 H new ATOM 0 HG23 VAL A 34 8.474 -1.055 7.946 1.00 1.86 H new ATOM 558 N LYS A 35 4.136 -0.584 5.918 1.00 1.19 N ATOM 559 CA LYS A 35 2.751 -0.560 6.369 1.00 1.46 C ATOM 560 C LYS A 35 1.881 -1.290 5.360 1.00 1.66 C ATOM 561 O LYS A 35 1.192 -2.251 5.705 1.00 3.21 O ATOM 562 CB LYS A 35 2.326 0.900 6.550 1.00 1.53 C ATOM 563 CG LYS A 35 2.911 1.431 7.866 1.00 1.71 C ATOM 564 CD LYS A 35 3.252 2.920 7.763 1.00 1.66 C ATOM 565 CE LYS A 35 2.029 3.813 7.512 1.00 2.98 C ATOM 566 NZ LYS A 35 1.046 3.727 8.610 1.00 3.36 N ATOM 0 H LYS A 35 4.281 -0.152 5.005 1.00 1.19 H new ATOM 0 HA LYS A 35 2.639 -1.070 7.326 1.00 1.46 H new ATOM 0 HB2 LYS A 35 2.678 1.501 5.712 1.00 1.53 H new ATOM 0 HB3 LYS A 35 1.239 0.977 6.563 1.00 1.53 H new ATOM 0 HG2 LYS A 35 2.196 1.275 8.674 1.00 1.71 H new ATOM 0 HG3 LYS A 35 3.808 0.867 8.121 1.00 1.71 H new ATOM 0 HD2 LYS A 35 3.740 3.237 8.684 1.00 1.66 H new ATOM 0 HD3 LYS A 35 3.970 3.065 6.956 1.00 1.66 H new ATOM 0 HE2 LYS A 35 2.353 4.847 7.396 1.00 2.98 H new ATOM 0 HE3 LYS A 35 1.553 3.521 6.576 1.00 2.98 H new ATOM 0 HZ1 LYS A 35 0.295 4.431 8.460 1.00 3.36 H new ATOM 0 HZ2 LYS A 35 0.629 2.774 8.629 1.00 3.36 H new ATOM 0 HZ3 LYS A 35 1.520 3.915 9.516 1.00 3.36 H new ATOM 580 N ARG A 36 1.915 -0.799 4.115 1.00 1.27 N ATOM 581 CA ARG A 36 0.902 -1.078 3.106 1.00 1.09 C ATOM 582 C ARG A 36 -0.438 -0.514 3.579 1.00 1.19 C ATOM 583 O ARG A 36 -0.544 0.011 4.688 1.00 1.84 O ATOM 584 CB ARG A 36 0.771 -2.584 2.842 1.00 1.28 C ATOM 585 CG ARG A 36 2.119 -3.266 2.608 1.00 1.20 C ATOM 586 CD ARG A 36 1.928 -4.787 2.621 1.00 1.77 C ATOM 587 NE ARG A 36 2.836 -5.467 1.688 1.00 2.17 N ATOM 588 CZ ARG A 36 2.697 -5.385 0.358 1.00 2.69 C ATOM 589 NH1 ARG A 36 1.753 -4.602 -0.157 1.00 3.58 N ATOM 590 NH2 ARG A 36 3.493 -6.050 -0.479 1.00 3.46 N ATOM 0 H ARG A 36 2.661 -0.188 3.782 1.00 1.27 H new ATOM 0 HA ARG A 36 1.202 -0.604 2.171 1.00 1.09 H new ATOM 0 HB2 ARG A 36 0.274 -3.055 3.690 1.00 1.28 H new ATOM 0 HB3 ARG A 36 0.134 -2.741 1.972 1.00 1.28 H new ATOM 0 HG2 ARG A 36 2.539 -2.949 1.653 1.00 1.20 H new ATOM 0 HG3 ARG A 36 2.828 -2.971 3.382 1.00 1.20 H new ATOM 0 HD2 ARG A 36 2.097 -5.164 3.630 1.00 1.77 H new ATOM 0 HD3 ARG A 36 0.897 -5.024 2.360 1.00 1.77 H new ATOM 0 HE ARG A 36 3.602 -6.023 2.067 1.00 2.17 H new ATOM 0 HH11 ARG A 36 1.140 -4.069 0.460 1.00 3.58 H new ATOM 0 HH12 ARG A 36 1.642 -4.535 -1.169 1.00 3.58 H new ATOM 0 HH21 ARG A 36 4.236 -6.644 -0.112 1.00 3.46 H new ATOM 0 HH22 ARG A 36 3.359 -5.965 -1.487 1.00 3.46 H new ATOM 604 N GLY A 37 -1.468 -0.629 2.748 1.00 0.84 N ATOM 605 CA GLY A 37 -2.834 -0.447 3.190 1.00 0.86 C ATOM 606 C GLY A 37 -3.694 0.047 2.041 1.00 0.58 C ATOM 607 O GLY A 37 -3.238 0.110 0.895 1.00 0.57 O ATOM 0 H GLY A 37 -1.375 -0.850 1.757 1.00 0.84 H new ATOM 0 HA2 GLY A 37 -3.229 -1.389 3.571 1.00 0.86 H new ATOM 0 HA3 GLY A 37 -2.866 0.268 4.012 1.00 0.86 H new ATOM 611 N CYS A 38 -4.933 0.406 2.375 1.00 0.50 N ATOM 612 CA CYS A 38 -5.859 1.039 1.453 1.00 0.37 C ATOM 613 C CYS A 38 -5.851 2.535 1.747 1.00 0.38 C ATOM 614 O CYS A 38 -5.743 2.912 2.914 1.00 0.49 O ATOM 615 CB CYS A 38 -7.273 0.479 1.621 1.00 0.40 C ATOM 616 SG CYS A 38 -7.429 -1.321 1.743 1.00 0.91 S ATOM 0 H CYS A 38 -5.321 0.261 3.307 1.00 0.50 H new ATOM 0 HA CYS A 38 -5.551 0.843 0.426 1.00 0.37 H new ATOM 0 HB2 CYS A 38 -7.708 0.919 2.518 1.00 0.40 H new ATOM 0 HB3 CYS A 38 -7.874 0.816 0.777 1.00 0.40 H new ATOM 621 N ILE A 39 -5.968 3.387 0.726 1.00 0.33 N ATOM 622 CA ILE A 39 -5.929 4.830 0.906 1.00 0.38 C ATOM 623 C ILE A 39 -6.960 5.469 -0.021 1.00 0.39 C ATOM 624 O ILE A 39 -7.569 4.777 -0.838 1.00 0.38 O ATOM 625 CB ILE A 39 -4.483 5.320 0.704 1.00 0.34 C ATOM 626 CG1 ILE A 39 -4.287 6.776 1.159 1.00 0.46 C ATOM 627 CG2 ILE A 39 -3.986 5.089 -0.727 1.00 0.23 C ATOM 628 CD1 ILE A 39 -2.809 7.139 1.315 1.00 0.51 C ATOM 0 H ILE A 39 -6.092 3.092 -0.243 1.00 0.33 H new ATOM 0 HA ILE A 39 -6.207 5.129 1.917 1.00 0.38 H new ATOM 0 HB ILE A 39 -3.858 4.707 1.354 1.00 0.34 H new ATOM 0 HG12 ILE A 39 -4.749 7.447 0.435 1.00 0.46 H new ATOM 0 HG13 ILE A 39 -4.799 6.930 2.109 1.00 0.46 H new ATOM 0 HG21 ILE A 39 -2.962 5.451 -0.819 1.00 0.23 H new ATOM 0 HG22 ILE A 39 -4.016 4.024 -0.955 1.00 0.23 H new ATOM 0 HG23 ILE A 39 -4.626 5.628 -1.426 1.00 0.23 H new ATOM 0 HD11 ILE A 39 -2.721 8.176 1.638 1.00 0.51 H new ATOM 0 HD12 ILE A 39 -2.351 6.488 2.059 1.00 0.51 H new ATOM 0 HD13 ILE A 39 -2.300 7.012 0.359 1.00 0.51 H new ATOM 640 N ASP A 40 -7.204 6.768 0.163 1.00 0.47 N ATOM 641 CA ASP A 40 -8.139 7.537 -0.642 1.00 0.51 C ATOM 642 C ASP A 40 -7.479 7.866 -1.975 1.00 0.48 C ATOM 643 O ASP A 40 -7.983 7.512 -3.038 1.00 0.50 O ATOM 644 CB ASP A 40 -8.551 8.814 0.108 1.00 0.62 C ATOM 645 CG ASP A 40 -8.986 8.522 1.531 1.00 2.17 C ATOM 646 OD1 ASP A 40 -10.077 7.949 1.734 1.00 3.16 O ATOM 647 OD2 ASP A 40 -8.171 8.747 2.454 1.00 3.26 O ATOM 0 H ASP A 40 -6.747 7.319 0.889 1.00 0.47 H new ATOM 0 HA ASP A 40 -9.043 6.958 -0.828 1.00 0.51 H new ATOM 0 HB2 ASP A 40 -7.714 9.513 0.121 1.00 0.62 H new ATOM 0 HB3 ASP A 40 -9.366 9.302 -0.427 1.00 0.62 H new ATOM 652 N VAL A 41 -6.342 8.560 -1.893 1.00 0.50 N ATOM 653 CA VAL A 41 -5.582 9.065 -3.022 1.00 0.55 C ATOM 654 C VAL A 41 -4.144 8.574 -2.899 1.00 0.49 C ATOM 655 O VAL A 41 -3.673 8.264 -1.809 1.00 0.46 O ATOM 656 CB VAL A 41 -5.664 10.602 -3.085 1.00 0.73 C ATOM 657 CG1 VAL A 41 -5.430 11.245 -1.710 1.00 0.79 C ATOM 658 CG2 VAL A 41 -4.695 11.183 -4.132 1.00 0.81 C ATOM 0 H VAL A 41 -5.914 8.791 -0.997 1.00 0.50 H new ATOM 0 HA VAL A 41 -6.001 8.690 -3.956 1.00 0.55 H new ATOM 0 HB VAL A 41 -6.679 10.848 -3.397 1.00 0.73 H new ATOM 0 HG11 VAL A 41 -5.496 12.329 -1.799 1.00 0.79 H new ATOM 0 HG12 VAL A 41 -6.187 10.892 -1.010 1.00 0.79 H new ATOM 0 HG13 VAL A 41 -4.441 10.971 -1.344 1.00 0.79 H new ATOM 0 HG21 VAL A 41 -4.783 12.269 -4.146 1.00 0.81 H new ATOM 0 HG22 VAL A 41 -3.673 10.905 -3.875 1.00 0.81 H new ATOM 0 HG23 VAL A 41 -4.943 10.786 -5.117 1.00 0.81 H new ATOM 668 N CYS A 42 -3.447 8.543 -4.032 1.00 0.52 N ATOM 669 CA CYS A 42 -2.035 8.213 -4.157 1.00 0.50 C ATOM 670 C CYS A 42 -1.184 8.923 -3.084 1.00 0.52 C ATOM 671 O CYS A 42 -1.074 10.153 -3.134 1.00 0.60 O ATOM 672 CB CYS A 42 -1.585 8.636 -5.563 1.00 0.58 C ATOM 673 SG CYS A 42 -0.195 7.753 -6.335 1.00 0.66 S ATOM 0 H CYS A 42 -3.876 8.759 -4.932 1.00 0.52 H new ATOM 0 HA CYS A 42 -1.895 7.142 -4.008 1.00 0.50 H new ATOM 0 HB2 CYS A 42 -2.445 8.545 -6.227 1.00 0.58 H new ATOM 0 HB3 CYS A 42 -1.324 9.694 -5.523 1.00 0.58 H new ATOM 678 N PRO A 43 -0.580 8.202 -2.124 1.00 0.50 N ATOM 679 CA PRO A 43 0.356 8.772 -1.164 1.00 0.67 C ATOM 680 C PRO A 43 1.643 9.193 -1.889 1.00 0.90 C ATOM 681 O PRO A 43 1.890 8.727 -3.001 1.00 0.96 O ATOM 682 CB PRO A 43 0.586 7.696 -0.103 1.00 0.67 C ATOM 683 CG PRO A 43 0.100 6.382 -0.719 1.00 0.51 C ATOM 684 CD PRO A 43 -0.736 6.775 -1.934 1.00 0.44 C ATOM 0 HA PRO A 43 -0.024 9.674 -0.684 1.00 0.67 H new ATOM 0 HB2 PRO A 43 1.640 7.634 0.167 1.00 0.67 H new ATOM 0 HB3 PRO A 43 0.037 7.925 0.810 1.00 0.67 H new ATOM 0 HG2 PRO A 43 0.941 5.752 -1.010 1.00 0.51 H new ATOM 0 HG3 PRO A 43 -0.493 5.811 -0.005 1.00 0.51 H new ATOM 0 HD2 PRO A 43 -0.406 6.232 -2.819 1.00 0.44 H new ATOM 0 HD3 PRO A 43 -1.784 6.521 -1.777 1.00 0.44 H new ATOM 692 N LYS A 44 2.416 10.136 -1.323 1.00 1.21 N ATOM 693 CA LYS A 44 3.292 10.936 -2.178 1.00 1.40 C ATOM 694 C LYS A 44 4.709 10.382 -2.140 1.00 1.03 C ATOM 695 O LYS A 44 5.299 10.265 -1.068 1.00 0.99 O ATOM 696 CB LYS A 44 3.244 12.430 -1.802 1.00 1.97 C ATOM 697 CG LYS A 44 2.388 13.255 -2.782 1.00 2.57 C ATOM 698 CD LYS A 44 0.895 13.110 -2.400 1.00 3.66 C ATOM 699 CE LYS A 44 -0.064 13.523 -3.527 1.00 3.79 C ATOM 700 NZ LYS A 44 -0.392 12.385 -4.410 1.00 4.25 N ATOM 0 H LYS A 44 2.451 10.352 -0.327 1.00 1.21 H new ATOM 0 HA LYS A 44 2.930 10.866 -3.204 1.00 1.40 H new ATOM 0 HB2 LYS A 44 2.841 12.536 -0.795 1.00 1.97 H new ATOM 0 HB3 LYS A 44 4.258 12.830 -1.784 1.00 1.97 H new ATOM 0 HG2 LYS A 44 2.684 14.303 -2.748 1.00 2.57 H new ATOM 0 HG3 LYS A 44 2.550 12.911 -3.803 1.00 2.57 H new ATOM 0 HD2 LYS A 44 0.697 12.074 -2.125 1.00 3.66 H new ATOM 0 HD3 LYS A 44 0.692 13.718 -1.519 1.00 3.66 H new ATOM 0 HE2 LYS A 44 -0.981 13.925 -3.096 1.00 3.79 H new ATOM 0 HE3 LYS A 44 0.388 14.321 -4.115 1.00 3.79 H new ATOM 0 HZ1 LYS A 44 -1.366 12.487 -4.760 1.00 4.25 H new ATOM 0 HZ2 LYS A 44 0.266 12.370 -5.215 1.00 4.25 H new ATOM 0 HZ3 LYS A 44 -0.307 11.496 -3.877 1.00 4.25 H new ATOM 714 N SER A 45 5.256 10.044 -3.309 1.00 0.99 N ATOM 715 CA SER A 45 6.624 9.586 -3.430 1.00 0.86 C ATOM 716 C SER A 45 7.551 10.700 -2.956 1.00 0.82 C ATOM 717 O SER A 45 7.244 11.877 -3.151 1.00 1.04 O ATOM 718 CB SER A 45 6.883 9.195 -4.891 1.00 1.21 C ATOM 719 OG SER A 45 6.016 9.912 -5.755 1.00 2.91 O ATOM 0 H SER A 45 4.754 10.083 -4.196 1.00 0.99 H new ATOM 0 HA SER A 45 6.810 8.708 -2.812 1.00 0.86 H new ATOM 0 HB2 SER A 45 7.921 9.403 -5.152 1.00 1.21 H new ATOM 0 HB3 SER A 45 6.731 8.123 -5.020 1.00 1.21 H new ATOM 0 HG SER A 45 6.193 9.654 -6.684 1.00 2.91 H new ATOM 725 N SER A 46 8.669 10.342 -2.326 1.00 0.80 N ATOM 726 CA SER A 46 9.603 11.317 -1.801 1.00 0.82 C ATOM 727 C SER A 46 11.017 10.796 -1.994 1.00 0.79 C ATOM 728 O SER A 46 11.244 9.823 -2.712 1.00 0.84 O ATOM 729 CB SER A 46 9.285 11.579 -0.326 1.00 0.85 C ATOM 730 OG SER A 46 9.738 10.503 0.478 1.00 0.80 O ATOM 0 H SER A 46 8.945 9.373 -2.170 1.00 0.80 H new ATOM 0 HA SER A 46 9.515 12.265 -2.332 1.00 0.82 H new ATOM 0 HB2 SER A 46 9.760 12.506 -0.005 1.00 0.85 H new ATOM 0 HB3 SER A 46 8.211 11.710 -0.197 1.00 0.85 H new ATOM 0 HG SER A 46 9.529 10.686 1.418 1.00 0.80 H new ATOM 736 N LEU A 47 11.980 11.463 -1.358 1.00 0.88 N ATOM 737 CA LEU A 47 13.372 11.115 -1.552 1.00 0.92 C ATOM 738 C LEU A 47 13.591 9.853 -0.753 1.00 0.75 C ATOM 739 O LEU A 47 14.278 8.943 -1.192 1.00 0.80 O ATOM 740 CB LEU A 47 14.245 12.298 -1.114 1.00 1.20 C ATOM 741 CG LEU A 47 15.699 11.976 -0.732 1.00 1.28 C ATOM 742 CD1 LEU A 47 15.895 11.210 0.569 1.00 1.21 C ATOM 743 CD2 LEU A 47 16.420 11.306 -1.923 1.00 1.32 C ATOM 0 H LEU A 47 11.817 12.237 -0.713 1.00 0.88 H new ATOM 0 HA LEU A 47 13.643 10.923 -2.590 1.00 0.92 H new ATOM 0 HB2 LEU A 47 14.259 13.029 -1.923 1.00 1.20 H new ATOM 0 HB3 LEU A 47 13.766 12.777 -0.260 1.00 1.20 H new ATOM 0 HG LEU A 47 16.162 12.938 -0.514 1.00 1.28 H new ATOM 0 HD11 LEU A 47 16.959 11.040 0.735 1.00 1.21 H new ATOM 0 HD12 LEU A 47 15.487 11.789 1.397 1.00 1.21 H new ATOM 0 HD13 LEU A 47 15.380 10.251 0.508 1.00 1.21 H new ATOM 0 HD21 LEU A 47 17.450 11.081 -1.645 1.00 1.32 H new ATOM 0 HD22 LEU A 47 15.905 10.382 -2.187 1.00 1.32 H new ATOM 0 HD23 LEU A 47 16.415 11.982 -2.778 1.00 1.32 H new ATOM 755 N LEU A 48 13.015 9.832 0.446 1.00 0.78 N ATOM 756 CA LEU A 48 13.281 8.822 1.438 1.00 0.85 C ATOM 757 C LEU A 48 12.290 7.663 1.313 1.00 0.79 C ATOM 758 O LEU A 48 12.644 6.530 1.644 1.00 0.90 O ATOM 759 CB LEU A 48 13.313 9.472 2.829 1.00 1.09 C ATOM 760 CG LEU A 48 12.019 10.205 3.229 1.00 1.71 C ATOM 761 CD1 LEU A 48 11.697 9.878 4.690 1.00 2.16 C ATOM 762 CD2 LEU A 48 12.135 11.728 3.067 1.00 2.28 C ATOM 0 H LEU A 48 12.340 10.534 0.750 1.00 0.78 H new ATOM 0 HA LEU A 48 14.263 8.378 1.274 1.00 0.85 H new ATOM 0 HB2 LEU A 48 13.521 8.701 3.570 1.00 1.09 H new ATOM 0 HB3 LEU A 48 14.141 10.180 2.865 1.00 1.09 H new ATOM 0 HG LEU A 48 11.224 9.865 2.565 1.00 1.71 H new ATOM 0 HD11 LEU A 48 10.782 10.392 4.985 1.00 2.16 H new ATOM 0 HD12 LEU A 48 11.561 8.802 4.801 1.00 2.16 H new ATOM 0 HD13 LEU A 48 12.519 10.207 5.326 1.00 2.16 H new ATOM 0 HD21 LEU A 48 11.197 12.198 3.362 1.00 2.28 H new ATOM 0 HD22 LEU A 48 12.942 12.101 3.698 1.00 2.28 H new ATOM 0 HD23 LEU A 48 12.349 11.968 2.026 1.00 2.28 H new ATOM 774 N ILE A 49 11.069 7.924 0.830 1.00 0.72 N ATOM 775 CA ILE A 49 9.988 6.944 0.774 1.00 0.75 C ATOM 776 C ILE A 49 9.549 6.730 -0.670 1.00 0.79 C ATOM 777 O ILE A 49 9.456 7.694 -1.434 1.00 0.98 O ATOM 778 CB ILE A 49 8.821 7.417 1.649 1.00 0.94 C ATOM 779 CG1 ILE A 49 9.223 7.372 3.132 1.00 1.13 C ATOM 780 CG2 ILE A 49 7.574 6.554 1.420 1.00 1.11 C ATOM 781 CD1 ILE A 49 8.444 8.400 3.955 1.00 1.98 C ATOM 0 H ILE A 49 10.805 8.838 0.462 1.00 0.72 H new ATOM 0 HA ILE A 49 10.340 5.987 1.160 1.00 0.75 H new ATOM 0 HB ILE A 49 8.582 8.443 1.370 1.00 0.94 H new ATOM 0 HG12 ILE A 49 9.042 6.373 3.529 1.00 1.13 H new ATOM 0 HG13 ILE A 49 10.292 7.563 3.226 1.00 1.13 H new ATOM 0 HG21 ILE A 49 6.762 6.912 2.053 1.00 1.11 H new ATOM 0 HG22 ILE A 49 7.274 6.619 0.374 1.00 1.11 H new ATOM 0 HG23 ILE A 49 7.798 5.517 1.670 1.00 1.11 H new ATOM 0 HD11 ILE A 49 8.753 8.341 4.998 1.00 1.98 H new ATOM 0 HD12 ILE A 49 8.646 9.401 3.573 1.00 1.98 H new ATOM 0 HD13 ILE A 49 7.377 8.192 3.881 1.00 1.98 H new ATOM 793 N LYS A 50 9.242 5.473 -1.026 1.00 0.76 N ATOM 794 CA LYS A 50 8.764 5.159 -2.353 1.00 0.84 C ATOM 795 C LYS A 50 7.483 4.351 -2.197 1.00 0.89 C ATOM 796 O LYS A 50 7.512 3.151 -1.920 1.00 1.49 O ATOM 797 CB LYS A 50 9.881 4.482 -3.162 1.00 1.01 C ATOM 798 CG LYS A 50 9.345 3.638 -4.327 1.00 1.18 C ATOM 799 CD LYS A 50 10.412 3.533 -5.433 1.00 1.77 C ATOM 800 CE LYS A 50 9.832 2.833 -6.673 1.00 2.31 C ATOM 801 NZ LYS A 50 10.834 2.656 -7.748 1.00 3.27 N ATOM 0 H LYS A 50 9.321 4.668 -0.404 1.00 0.76 H new ATOM 0 HA LYS A 50 8.510 6.045 -2.934 1.00 0.84 H new ATOM 0 HB2 LYS A 50 10.554 5.245 -3.552 1.00 1.01 H new ATOM 0 HB3 LYS A 50 10.469 3.847 -2.500 1.00 1.01 H new ATOM 0 HG2 LYS A 50 9.077 2.643 -3.973 1.00 1.18 H new ATOM 0 HG3 LYS A 50 8.437 4.090 -4.727 1.00 1.18 H new ATOM 0 HD2 LYS A 50 10.766 4.528 -5.702 1.00 1.77 H new ATOM 0 HD3 LYS A 50 11.274 2.977 -5.064 1.00 1.77 H new ATOM 0 HE2 LYS A 50 9.438 1.858 -6.384 1.00 2.31 H new ATOM 0 HE3 LYS A 50 8.994 3.415 -7.055 1.00 2.31 H new ATOM 0 HZ1 LYS A 50 10.392 2.180 -8.560 1.00 3.27 H new ATOM 0 HZ2 LYS A 50 11.192 3.586 -8.045 1.00 3.27 H new ATOM 0 HZ3 LYS A 50 11.623 2.078 -7.395 1.00 3.27 H new ATOM 815 N TYR A 51 6.363 5.014 -2.473 1.00 0.68 N ATOM 816 CA TYR A 51 5.083 4.362 -2.640 1.00 0.68 C ATOM 817 C TYR A 51 4.938 3.828 -4.060 1.00 0.65 C ATOM 818 O TYR A 51 5.593 4.303 -4.986 1.00 0.71 O ATOM 819 CB TYR A 51 3.966 5.364 -2.375 1.00 0.88 C ATOM 820 CG TYR A 51 3.949 5.882 -0.962 1.00 0.75 C ATOM 821 CD1 TYR A 51 3.333 5.122 0.042 1.00 2.09 C ATOM 822 CD2 TYR A 51 4.562 7.105 -0.643 1.00 1.70 C ATOM 823 CE1 TYR A 51 3.249 5.621 1.350 1.00 2.01 C ATOM 824 CE2 TYR A 51 4.509 7.589 0.673 1.00 1.84 C ATOM 825 CZ TYR A 51 3.851 6.851 1.669 1.00 0.84 C ATOM 826 OH TYR A 51 3.781 7.335 2.938 1.00 1.02 O ATOM 0 H TYR A 51 6.326 6.027 -2.586 1.00 0.68 H new ATOM 0 HA TYR A 51 5.021 3.532 -1.936 1.00 0.68 H new ATOM 0 HB2 TYR A 51 4.072 6.205 -3.061 1.00 0.88 H new ATOM 0 HB3 TYR A 51 3.007 4.894 -2.593 1.00 0.88 H new ATOM 0 HD1 TYR A 51 2.923 4.151 -0.192 1.00 2.09 H new ATOM 0 HD2 TYR A 51 5.072 7.671 -1.408 1.00 1.70 H new ATOM 0 HE1 TYR A 51 2.723 5.062 2.110 1.00 2.01 H new ATOM 0 HE2 TYR A 51 4.975 8.531 0.920 1.00 1.84 H new ATOM 0 HH TYR A 51 4.023 6.628 3.572 1.00 1.02 H new ATOM 836 N MET A 52 4.064 2.830 -4.207 1.00 0.68 N ATOM 837 CA MET A 52 3.415 2.518 -5.466 1.00 0.70 C ATOM 838 C MET A 52 1.924 2.451 -5.165 1.00 0.66 C ATOM 839 O MET A 52 1.548 1.773 -4.210 1.00 1.06 O ATOM 840 CB MET A 52 3.925 1.187 -6.037 1.00 0.89 C ATOM 841 CG MET A 52 3.426 1.002 -7.474 1.00 2.35 C ATOM 842 SD MET A 52 4.046 2.253 -8.629 1.00 3.33 S ATOM 843 CE MET A 52 3.109 1.832 -10.109 1.00 4.60 C ATOM 0 H MET A 52 3.789 2.214 -3.442 1.00 0.68 H new ATOM 0 HA MET A 52 3.632 3.274 -6.220 1.00 0.70 H new ATOM 0 HB2 MET A 52 5.015 1.168 -6.017 1.00 0.89 H new ATOM 0 HB3 MET A 52 3.581 0.360 -5.415 1.00 0.89 H new ATOM 0 HG2 MET A 52 3.723 0.015 -7.828 1.00 2.35 H new ATOM 0 HG3 MET A 52 2.336 1.027 -7.477 1.00 2.35 H new ATOM 0 HE1 MET A 52 3.378 2.514 -10.916 1.00 4.60 H new ATOM 0 HE2 MET A 52 3.339 0.809 -10.407 1.00 4.60 H new ATOM 0 HE3 MET A 52 2.042 1.918 -9.901 1.00 4.60 H new ATOM 853 N CYS A 53 1.118 3.180 -5.941 1.00 0.45 N ATOM 854 CA CYS A 53 -0.339 3.214 -5.859 1.00 0.42 C ATOM 855 C CYS A 53 -0.878 2.308 -6.965 1.00 0.47 C ATOM 856 O CYS A 53 -0.269 2.210 -8.030 1.00 0.60 O ATOM 857 CB CYS A 53 -0.866 4.645 -6.081 1.00 0.41 C ATOM 858 SG CYS A 53 0.150 5.952 -5.338 1.00 0.49 S ATOM 0 H CYS A 53 1.482 3.788 -6.675 1.00 0.45 H new ATOM 0 HA CYS A 53 -0.663 2.881 -4.873 1.00 0.42 H new ATOM 0 HB2 CYS A 53 -0.941 4.827 -7.153 1.00 0.41 H new ATOM 0 HB3 CYS A 53 -1.875 4.713 -5.675 1.00 0.41 H new ATOM 863 N CYS A 54 -2.019 1.670 -6.731 1.00 0.46 N ATOM 864 CA CYS A 54 -2.681 0.773 -7.672 1.00 0.48 C ATOM 865 C CYS A 54 -4.150 0.633 -7.249 1.00 0.49 C ATOM 866 O CYS A 54 -4.504 1.019 -6.133 1.00 0.43 O ATOM 867 CB CYS A 54 -1.940 -0.587 -7.770 1.00 0.54 C ATOM 868 SG CYS A 54 -1.832 -1.606 -6.274 1.00 0.53 S ATOM 0 H CYS A 54 -2.526 1.766 -5.851 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.651 1.188 -8.680 1.00 0.48 H new ATOM 0 HB2 CYS A 54 -2.430 -1.179 -8.543 1.00 0.54 H new ATOM 0 HB3 CYS A 54 -0.925 -0.390 -8.114 1.00 0.54 H new ATOM 873 N ASN A 55 -4.956 -0.102 -8.029 1.00 0.51 N ATOM 874 CA ASN A 55 -6.348 -0.403 -7.679 1.00 0.46 C ATOM 875 C ASN A 55 -6.874 -1.723 -8.275 1.00 0.51 C ATOM 876 O ASN A 55 -7.596 -1.771 -9.266 1.00 0.57 O ATOM 877 CB ASN A 55 -7.219 0.757 -8.117 1.00 0.49 C ATOM 878 CG ASN A 55 -6.914 1.173 -9.551 1.00 0.57 C ATOM 879 OD1 ASN A 55 -6.075 2.037 -9.784 1.00 1.64 O ATOM 880 ND2 ASN A 55 -7.551 0.536 -10.524 1.00 1.52 N ATOM 0 H ASN A 55 -4.660 -0.503 -8.919 1.00 0.51 H new ATOM 0 HA ASN A 55 -6.387 -0.538 -6.598 1.00 0.46 H new ATOM 0 HB2 ASN A 55 -8.269 0.477 -8.034 1.00 0.49 H new ATOM 0 HB3 ASN A 55 -7.061 1.604 -7.450 1.00 0.49 H new ATOM 0 HD21 ASN A 55 -7.348 0.760 -11.498 1.00 1.52 H new ATOM 0 HD22 ASN A 55 -8.244 -0.178 -10.298 1.00 1.52 H new ATOM 887 N THR A 56 -6.566 -2.820 -7.559 1.00 0.48 N ATOM 888 CA THR A 56 -6.830 -4.198 -7.966 1.00 0.54 C ATOM 889 C THR A 56 -6.833 -5.178 -6.777 1.00 0.54 C ATOM 890 O THR A 56 -6.107 -4.998 -5.799 1.00 0.48 O ATOM 891 CB THR A 56 -5.804 -4.633 -9.031 1.00 0.62 C ATOM 892 OG1 THR A 56 -4.550 -4.013 -8.814 1.00 0.64 O ATOM 893 CG2 THR A 56 -6.259 -4.243 -10.436 1.00 0.71 C ATOM 0 H THR A 56 -6.110 -2.761 -6.649 1.00 0.48 H new ATOM 0 HA THR A 56 -7.833 -4.228 -8.393 1.00 0.54 H new ATOM 0 HB THR A 56 -5.718 -5.716 -8.947 1.00 0.62 H new ATOM 0 HG1 THR A 56 -3.917 -4.307 -9.502 1.00 0.64 H new ATOM 0 HG21 THR A 56 -5.513 -4.564 -11.162 1.00 0.71 H new ATOM 0 HG22 THR A 56 -7.211 -4.725 -10.657 1.00 0.71 H new ATOM 0 HG23 THR A 56 -6.378 -3.161 -10.493 1.00 0.71 H new ATOM 901 N ASN A 57 -7.672 -6.221 -6.864 1.00 0.68 N ATOM 902 CA ASN A 57 -7.807 -7.254 -5.839 1.00 0.69 C ATOM 903 C ASN A 57 -6.467 -7.935 -5.610 1.00 0.74 C ATOM 904 O ASN A 57 -5.905 -8.486 -6.554 1.00 0.90 O ATOM 905 CB ASN A 57 -8.836 -8.306 -6.268 1.00 0.87 C ATOM 906 CG ASN A 57 -10.243 -7.728 -6.284 1.00 2.14 C ATOM 907 OD1 ASN A 57 -10.690 -7.195 -7.291 1.00 3.57 O ATOM 908 ND2 ASN A 57 -10.953 -7.808 -5.160 1.00 2.71 N ATOM 0 H ASN A 57 -8.285 -6.368 -7.666 1.00 0.68 H new ATOM 0 HA ASN A 57 -8.143 -6.780 -4.917 1.00 0.69 H new ATOM 0 HB2 ASN A 57 -8.584 -8.682 -7.260 1.00 0.87 H new ATOM 0 HB3 ASN A 57 -8.797 -9.155 -5.586 1.00 0.87 H new ATOM 0 HD21 ASN A 57 -11.895 -7.419 -5.123 1.00 2.71 H new ATOM 0 HD22 ASN A 57 -10.554 -8.258 -4.336 1.00 2.71 H new ATOM 915 N LYS A 58 -5.967 -7.909 -4.370 1.00 0.77 N ATOM 916 CA LYS A 58 -4.678 -8.501 -4.031 1.00 0.90 C ATOM 917 C LYS A 58 -3.574 -7.966 -4.951 1.00 0.88 C ATOM 918 O LYS A 58 -2.689 -8.708 -5.368 1.00 1.04 O ATOM 919 CB LYS A 58 -4.782 -10.034 -4.033 1.00 1.09 C ATOM 920 CG LYS A 58 -5.508 -10.525 -2.776 1.00 1.10 C ATOM 921 CD LYS A 58 -4.494 -10.742 -1.647 1.00 1.48 C ATOM 922 CE LYS A 58 -5.164 -11.285 -0.379 1.00 1.93 C ATOM 923 NZ LYS A 58 -4.157 -11.685 0.625 1.00 2.77 N ATOM 0 H LYS A 58 -6.446 -7.478 -3.579 1.00 0.77 H new ATOM 0 HA LYS A 58 -4.397 -8.206 -3.020 1.00 0.90 H new ATOM 0 HB2 LYS A 58 -5.317 -10.367 -4.922 1.00 1.09 H new ATOM 0 HB3 LYS A 58 -3.785 -10.472 -4.078 1.00 1.09 H new ATOM 0 HG2 LYS A 58 -6.258 -9.796 -2.469 1.00 1.10 H new ATOM 0 HG3 LYS A 58 -6.035 -11.455 -2.988 1.00 1.10 H new ATOM 0 HD2 LYS A 58 -3.724 -11.439 -1.978 1.00 1.48 H new ATOM 0 HD3 LYS A 58 -3.995 -9.800 -1.420 1.00 1.48 H new ATOM 0 HE2 LYS A 58 -5.821 -10.524 0.043 1.00 1.93 H new ATOM 0 HE3 LYS A 58 -5.789 -12.141 -0.632 1.00 1.93 H new ATOM 0 HZ1 LYS A 58 -4.636 -11.969 1.503 1.00 2.77 H new ATOM 0 HZ2 LYS A 58 -3.601 -12.485 0.260 1.00 2.77 H new ATOM 0 HZ3 LYS A 58 -3.524 -10.884 0.820 1.00 2.77 H new ATOM 937 N CYS A 59 -3.611 -6.661 -5.239 1.00 0.80 N ATOM 938 CA CYS A 59 -2.582 -6.009 -6.039 1.00 0.91 C ATOM 939 C CYS A 59 -1.196 -6.175 -5.421 1.00 1.13 C ATOM 940 O CYS A 59 -0.217 -6.427 -6.119 1.00 1.69 O ATOM 941 CB CYS A 59 -2.854 -4.502 -6.103 1.00 0.93 C ATOM 942 SG CYS A 59 -1.520 -3.572 -6.906 1.00 1.50 S ATOM 0 H CYS A 59 -4.352 -6.035 -4.924 1.00 0.80 H new ATOM 0 HA CYS A 59 -2.608 -6.471 -7.026 1.00 0.91 H new ATOM 0 HB2 CYS A 59 -3.785 -4.329 -6.643 1.00 0.93 H new ATOM 0 HB3 CYS A 59 -2.997 -4.121 -5.092 1.00 0.93 H new ATOM 947 N ASN A 60 -1.114 -5.877 -4.123 1.00 1.04 N ATOM 948 CA ASN A 60 -0.006 -5.107 -3.584 1.00 1.26 C ATOM 949 C ASN A 60 0.991 -5.963 -2.815 1.00 1.86 C ATOM 950 O ASN A 60 2.089 -5.442 -2.606 1.00 2.81 O ATOM 951 CB ASN A 60 -0.562 -3.967 -2.712 1.00 1.17 C ATOM 952 CG ASN A 60 -1.285 -4.446 -1.449 1.00 1.74 C ATOM 953 OD1 ASN A 60 -1.971 -5.467 -1.453 1.00 3.34 O ATOM 954 ND2 ASN A 60 -1.185 -3.684 -0.358 1.00 1.30 N ATOM 0 H ASN A 60 -1.806 -6.161 -3.429 1.00 1.04 H new ATOM 0 HA ASN A 60 0.554 -4.688 -4.420 1.00 1.26 H new ATOM 0 HB2 ASN A 60 0.259 -3.311 -2.422 1.00 1.17 H new ATOM 0 HB3 ASN A 60 -1.251 -3.370 -3.309 1.00 1.17 H new ATOM 0 HD21 ASN A 60 -1.683 -3.944 0.493 1.00 1.30 H new ATOM 0 HD22 ASN A 60 -0.611 -2.841 -0.375 1.00 1.30 H new