USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=19 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= 1.11 K(o=2.4,f=-11!) USER MOD Set 1.2: A 58 LYS NZ :NH3+ -177:sc= 1.29 (180deg=0.045) USER MOD Set 2.1: A 45 SER OG : rot -82:sc= 2.17 USER MOD Set 2.2: A 50 LYS NZ :NH3+ 141:sc= 1.29 (180deg=1.05) USER MOD Set 3.1: A 5 GLN : amide:sc= 0.673 K(o=2.8,f=-11!) USER MOD Set 3.2: A 12 LYS NZ :NH3+ 175:sc= 2.14 (180deg=0.992) USER MOD Single : A 1 LEU N :NH3+ -100:sc= 0.142 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -168:sc= 0.00436 (180deg=0.00171) 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+ 167:sc= 1.24 (180deg=1.17) USER MOD Single : A 19 ASN : amide:sc= -0.292 X(o=-0.29,f=-0.15) USER MOD Single : A 22 TYR OH : rot 46:sc= 1.08 USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= -0.797 (180deg=-0.867) USER MOD Single : A 24 MET CE :methyl -175:sc= -4 (180deg=-4.2!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -176:sc= 0 (180deg=-0.021) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00939) USER MOD Single : A 44 LYS NZ :NH3+ -175:sc= 1.25 (180deg=1.22) USER MOD Single : A 46 SER OG : rot -42:sc= 1.45 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl -177:sc= 0 (180deg=-0.00744) USER MOD Single : A 55 ASN : amide:sc= -0.435 X(o=-0.44,f=-0.78) USER MOD Single : A 56 THR OG1 : rot 33:sc= 0.766 USER MOD Single : A 57 ASN : amide:sc= -0.264 K(o=-0.26,f=-3.5) USER MOD Single : A 60 ASN : amide:sc= -3.19 K(o=-3.2,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.611 -4.400 -4.389 1.00 1.27 N ATOM 2 CA LEU A 1 -11.151 -4.298 -4.219 1.00 0.98 C ATOM 3 C LEU A 1 -10.806 -4.795 -2.821 1.00 0.85 C ATOM 4 O LEU A 1 -11.656 -4.710 -1.937 1.00 1.01 O ATOM 5 CB LEU A 1 -10.687 -2.849 -4.424 1.00 0.85 C ATOM 6 CG LEU A 1 -9.176 -2.630 -4.229 1.00 0.72 C ATOM 7 CD1 LEU A 1 -8.374 -3.240 -5.384 1.00 0.82 C ATOM 8 CD2 LEU A 1 -8.921 -1.123 -4.143 1.00 0.60 C ATOM 0 H1 LEU A 1 -12.838 -5.258 -4.931 1.00 1.27 H new ATOM 0 H2 LEU A 1 -13.067 -4.449 -3.455 1.00 1.27 H new ATOM 0 H3 LEU A 1 -12.960 -3.565 -4.901 1.00 1.27 H new ATOM 0 HA LEU A 1 -10.637 -4.907 -4.962 1.00 0.98 H new ATOM 0 HB2 LEU A 1 -10.961 -2.532 -5.430 1.00 0.85 H new ATOM 0 HB3 LEU A 1 -11.227 -2.206 -3.729 1.00 0.85 H new ATOM 0 HG LEU A 1 -8.852 -3.124 -3.313 1.00 0.72 H new ATOM 0 HD11 LEU A 1 -7.310 -3.069 -5.218 1.00 0.82 H new ATOM 0 HD12 LEU A 1 -8.566 -4.312 -5.434 1.00 0.82 H new ATOM 0 HD13 LEU A 1 -8.675 -2.773 -6.322 1.00 0.82 H new ATOM 0 HD21 LEU A 1 -7.855 -0.942 -4.004 1.00 0.60 H new ATOM 0 HD22 LEU A 1 -9.254 -0.645 -5.064 1.00 0.60 H new ATOM 0 HD23 LEU A 1 -9.472 -0.708 -3.299 1.00 0.60 H new ATOM 20 N LYS A 2 -9.598 -5.327 -2.635 1.00 0.75 N ATOM 21 CA LYS A 2 -9.102 -5.774 -1.350 1.00 0.64 C ATOM 22 C LYS A 2 -7.579 -5.739 -1.394 1.00 0.57 C ATOM 23 O LYS A 2 -6.995 -5.940 -2.463 1.00 0.69 O ATOM 24 CB LYS A 2 -9.636 -7.178 -1.046 1.00 0.75 C ATOM 25 CG LYS A 2 -9.228 -8.191 -2.124 1.00 2.07 C ATOM 26 CD LYS A 2 -10.351 -9.188 -2.424 1.00 2.19 C ATOM 27 CE LYS A 2 -10.639 -10.073 -1.207 1.00 1.64 C ATOM 28 NZ LYS A 2 -11.718 -11.046 -1.470 1.00 2.24 N ATOM 0 H LYS A 2 -8.929 -5.458 -3.394 1.00 0.75 H new ATOM 0 HA LYS A 2 -9.446 -5.121 -0.548 1.00 0.64 H new ATOM 0 HB2 LYS A 2 -9.260 -7.507 -0.077 1.00 0.75 H new ATOM 0 HB3 LYS A 2 -10.723 -7.145 -0.972 1.00 0.75 H new ATOM 0 HG2 LYS A 2 -8.960 -7.661 -3.038 1.00 2.07 H new ATOM 0 HG3 LYS A 2 -8.340 -8.732 -1.797 1.00 2.07 H new ATOM 0 HD2 LYS A 2 -11.255 -8.649 -2.708 1.00 2.19 H new ATOM 0 HD3 LYS A 2 -10.072 -9.811 -3.273 1.00 2.19 H new ATOM 0 HE2 LYS A 2 -9.731 -10.607 -0.925 1.00 1.64 H new ATOM 0 HE3 LYS A 2 -10.916 -9.445 -0.360 1.00 1.64 H new ATOM 0 HZ1 LYS A 2 -12.019 -11.481 -0.575 1.00 2.24 H new ATOM 0 HZ2 LYS A 2 -12.526 -10.559 -1.907 1.00 2.24 H new ATOM 0 HZ3 LYS A 2 -11.370 -11.785 -2.114 1.00 2.24 H new ATOM 42 N CYS A 3 -6.950 -5.474 -0.249 1.00 0.58 N ATOM 43 CA CYS A 3 -5.504 -5.314 -0.169 1.00 0.71 C ATOM 44 C CYS A 3 -4.995 -6.018 1.071 1.00 0.70 C ATOM 45 O CYS A 3 -5.715 -6.118 2.075 1.00 0.91 O ATOM 46 CB CYS A 3 -5.115 -3.843 -0.082 1.00 0.91 C ATOM 47 SG CYS A 3 -5.925 -2.735 -1.230 1.00 1.48 S ATOM 0 H CYS A 3 -7.429 -5.365 0.645 1.00 0.58 H new ATOM 0 HA CYS A 3 -5.064 -5.742 -1.070 1.00 0.71 H new ATOM 0 HB2 CYS A 3 -5.320 -3.495 0.930 1.00 0.91 H new ATOM 0 HB3 CYS A 3 -4.038 -3.765 -0.234 1.00 0.91 H new ATOM 52 N ASN A 4 -3.742 -6.462 1.025 1.00 0.71 N ATOM 53 CA ASN A 4 -3.163 -7.203 2.126 1.00 0.83 C ATOM 54 C ASN A 4 -2.757 -6.245 3.240 1.00 0.86 C ATOM 55 O ASN A 4 -2.699 -5.024 3.056 1.00 0.99 O ATOM 56 CB ASN A 4 -1.947 -7.992 1.651 1.00 1.03 C ATOM 57 CG ASN A 4 -2.269 -9.000 0.555 1.00 1.16 C ATOM 58 OD1 ASN A 4 -3.006 -9.962 0.768 1.00 1.65 O ATOM 59 ND2 ASN A 4 -1.733 -8.792 -0.640 1.00 1.10 N ATOM 0 H ASN A 4 -3.114 -6.318 0.235 1.00 0.71 H new ATOM 0 HA ASN A 4 -3.907 -7.902 2.508 1.00 0.83 H new ATOM 0 HB2 ASN A 4 -1.193 -7.296 1.284 1.00 1.03 H new ATOM 0 HB3 ASN A 4 -1.510 -8.517 2.500 1.00 1.03 H new ATOM 0 HD21 ASN A 4 -1.929 -9.436 -1.406 1.00 1.10 H new ATOM 0 HD22 ASN A 4 -1.125 -7.988 -0.793 1.00 1.10 H new ATOM 66 N GLN A 5 -2.503 -6.804 4.419 1.00 1.04 N ATOM 67 CA GLN A 5 -1.646 -6.186 5.419 1.00 1.09 C ATOM 68 C GLN A 5 -0.174 -6.380 5.029 1.00 1.08 C ATOM 69 O GLN A 5 0.146 -6.764 3.901 1.00 1.94 O ATOM 70 CB GLN A 5 -1.965 -6.778 6.804 1.00 1.79 C ATOM 71 CG GLN A 5 -3.404 -6.458 7.230 1.00 2.62 C ATOM 72 CD GLN A 5 -3.594 -4.959 7.394 1.00 3.25 C ATOM 73 OE1 GLN A 5 -4.152 -4.311 6.511 1.00 3.63 O ATOM 74 NE2 GLN A 5 -3.104 -4.401 8.496 1.00 4.52 N ATOM 0 H GLN A 5 -2.889 -7.703 4.707 1.00 1.04 H new ATOM 0 HA GLN A 5 -1.832 -5.113 5.467 1.00 1.09 H new ATOM 0 HB2 GLN A 5 -1.822 -7.858 6.782 1.00 1.79 H new ATOM 0 HB3 GLN A 5 -1.268 -6.379 7.541 1.00 1.79 H new ATOM 0 HG2 GLN A 5 -4.103 -6.839 6.485 1.00 2.62 H new ATOM 0 HG3 GLN A 5 -3.632 -6.963 8.168 1.00 2.62 H new ATOM 0 HE21 GLN A 5 -2.649 -4.980 9.202 1.00 4.52 H new ATOM 0 HE22 GLN A 5 -3.183 -3.394 8.636 1.00 4.52 H new ATOM 83 N LEU A 6 0.728 -6.050 5.953 1.00 1.14 N ATOM 84 CA LEU A 6 2.153 -6.317 5.847 1.00 1.32 C ATOM 85 C LEU A 6 2.461 -7.804 5.997 1.00 1.54 C ATOM 86 O LEU A 6 2.332 -8.562 5.041 1.00 2.07 O ATOM 87 CB LEU A 6 2.964 -5.444 6.825 1.00 2.04 C ATOM 88 CG LEU A 6 2.307 -5.284 8.212 1.00 1.79 C ATOM 89 CD1 LEU A 6 3.359 -5.362 9.323 1.00 2.60 C ATOM 90 CD2 LEU A 6 1.567 -3.942 8.282 1.00 1.92 C ATOM 0 H LEU A 6 0.475 -5.576 6.820 1.00 1.14 H new ATOM 0 HA LEU A 6 2.468 -6.037 4.842 1.00 1.32 H new ATOM 0 HB2 LEU A 6 3.954 -5.881 6.951 1.00 2.04 H new ATOM 0 HB3 LEU A 6 3.105 -4.457 6.384 1.00 2.04 H new ATOM 0 HG LEU A 6 1.596 -6.097 8.357 1.00 1.79 H new ATOM 0 HD11 LEU A 6 2.874 -5.247 10.292 1.00 2.60 H new ATOM 0 HD12 LEU A 6 3.861 -6.328 9.281 1.00 2.60 H new ATOM 0 HD13 LEU A 6 4.091 -4.566 9.187 1.00 2.60 H new ATOM 0 HD21 LEU A 6 1.104 -3.832 9.263 1.00 1.92 H new ATOM 0 HD22 LEU A 6 2.274 -3.128 8.121 1.00 1.92 H new ATOM 0 HD23 LEU A 6 0.796 -3.911 7.512 1.00 1.92 H new ATOM 102 N ILE A 7 2.948 -8.199 7.172 1.00 1.81 N ATOM 103 CA ILE A 7 3.689 -9.433 7.347 1.00 2.35 C ATOM 104 C ILE A 7 2.796 -10.661 7.217 1.00 2.36 C ATOM 105 O ILE A 7 3.083 -11.561 6.428 1.00 2.70 O ATOM 106 CB ILE A 7 4.586 -9.386 8.608 1.00 2.93 C ATOM 107 CG1 ILE A 7 5.930 -8.705 8.304 1.00 3.19 C ATOM 108 CG2 ILE A 7 4.797 -10.778 9.229 1.00 3.63 C ATOM 109 CD1 ILE A 7 6.935 -9.635 7.618 1.00 3.06 C ATOM 0 H ILE A 7 2.835 -7.663 8.032 1.00 1.81 H new ATOM 0 HA ILE A 7 4.392 -9.536 6.520 1.00 2.35 H new ATOM 0 HB ILE A 7 4.059 -8.786 9.350 1.00 2.93 H new ATOM 0 HG12 ILE A 7 5.755 -7.837 7.668 1.00 3.19 H new ATOM 0 HG13 ILE A 7 6.362 -8.336 9.234 1.00 3.19 H new ATOM 0 HG21 ILE A 7 5.433 -10.691 10.110 1.00 3.63 H new ATOM 0 HG22 ILE A 7 3.833 -11.198 9.517 1.00 3.63 H new ATOM 0 HG23 ILE A 7 5.275 -11.433 8.500 1.00 3.63 H new ATOM 0 HD11 ILE A 7 7.862 -9.094 7.431 1.00 3.06 H new ATOM 0 HD12 ILE A 7 7.138 -10.490 8.262 1.00 3.06 H new ATOM 0 HD13 ILE A 7 6.521 -9.984 6.672 1.00 3.06 H new ATOM 121 N PRO A 8 1.729 -10.716 8.010 1.00 2.21 N ATOM 122 CA PRO A 8 0.809 -11.818 7.995 1.00 2.31 C ATOM 123 C PRO A 8 -0.046 -11.766 6.725 1.00 1.91 C ATOM 124 O PRO A 8 -0.117 -10.732 6.060 1.00 1.68 O ATOM 125 CB PRO A 8 -0.005 -11.676 9.279 1.00 2.57 C ATOM 126 CG PRO A 8 0.207 -10.245 9.774 1.00 2.48 C ATOM 127 CD PRO A 8 1.366 -9.701 8.965 1.00 2.19 C ATOM 0 HA PRO A 8 1.299 -12.791 7.971 1.00 2.31 H new ATOM 0 HB2 PRO A 8 -1.061 -11.869 9.091 1.00 2.57 H new ATOM 0 HB3 PRO A 8 0.323 -12.398 10.027 1.00 2.57 H new ATOM 0 HG2 PRO A 8 -0.690 -9.643 9.628 1.00 2.48 H new ATOM 0 HG3 PRO A 8 0.432 -10.228 10.840 1.00 2.48 H new ATOM 0 HD2 PRO A 8 1.082 -8.779 8.458 1.00 2.19 H new ATOM 0 HD3 PRO A 8 2.209 -9.462 9.613 1.00 2.19 H new ATOM 135 N PRO A 9 -0.731 -12.869 6.393 1.00 1.99 N ATOM 136 CA PRO A 9 -1.445 -13.014 5.134 1.00 1.79 C ATOM 137 C PRO A 9 -2.735 -12.193 5.090 1.00 1.67 C ATOM 138 O PRO A 9 -3.443 -12.223 4.085 1.00 2.55 O ATOM 139 CB PRO A 9 -1.746 -14.510 5.009 1.00 2.10 C ATOM 140 CG PRO A 9 -1.647 -15.080 6.428 1.00 2.50 C ATOM 141 CD PRO A 9 -0.901 -14.032 7.249 1.00 2.55 C ATOM 0 HA PRO A 9 -0.843 -12.640 4.306 1.00 1.79 H new ATOM 0 HB2 PRO A 9 -2.739 -14.675 4.591 1.00 2.10 H new ATOM 0 HB3 PRO A 9 -1.034 -14.997 4.342 1.00 2.10 H new ATOM 0 HG2 PRO A 9 -2.637 -15.269 6.843 1.00 2.50 H new ATOM 0 HG3 PRO A 9 -1.114 -16.031 6.431 1.00 2.50 H new ATOM 0 HD2 PRO A 9 -1.463 -13.772 8.146 1.00 2.55 H new ATOM 0 HD3 PRO A 9 0.065 -14.415 7.577 1.00 2.55 H new ATOM 149 N PHE A 10 -3.064 -11.510 6.190 1.00 1.35 N ATOM 150 CA PHE A 10 -4.319 -10.823 6.412 1.00 1.30 C ATOM 151 C PHE A 10 -4.645 -9.921 5.235 1.00 1.22 C ATOM 152 O PHE A 10 -3.768 -9.248 4.697 1.00 2.61 O ATOM 153 CB PHE A 10 -4.209 -9.991 7.695 1.00 1.68 C ATOM 154 CG PHE A 10 -3.646 -10.707 8.909 1.00 1.74 C ATOM 155 CD1 PHE A 10 -3.806 -12.101 9.051 1.00 2.87 C ATOM 156 CD2 PHE A 10 -3.132 -9.959 9.982 1.00 2.42 C ATOM 157 CE1 PHE A 10 -3.310 -12.760 10.188 1.00 3.50 C ATOM 158 CE2 PHE A 10 -2.640 -10.617 11.125 1.00 2.88 C ATOM 159 CZ PHE A 10 -2.699 -12.018 11.213 1.00 3.07 C ATOM 0 H PHE A 10 -2.426 -11.423 6.981 1.00 1.35 H new ATOM 0 HA PHE A 10 -5.120 -11.556 6.513 1.00 1.30 H new ATOM 0 HB2 PHE A 10 -3.583 -9.123 7.488 1.00 1.68 H new ATOM 0 HB3 PHE A 10 -5.201 -9.616 7.947 1.00 1.68 H new ATOM 0 HD1 PHE A 10 -4.313 -12.665 8.282 1.00 2.87 H new ATOM 0 HD2 PHE A 10 -3.114 -8.880 9.930 1.00 2.42 H new ATOM 0 HE1 PHE A 10 -3.398 -13.833 10.274 1.00 3.50 H new ATOM 0 HE2 PHE A 10 -2.216 -10.044 11.936 1.00 2.88 H new ATOM 0 HZ PHE A 10 -2.275 -12.524 12.068 1.00 3.07 H new ATOM 169 N TRP A 11 -5.917 -9.885 4.857 1.00 1.17 N ATOM 170 CA TRP A 11 -6.383 -9.082 3.754 1.00 1.02 C ATOM 171 C TRP A 11 -7.759 -8.556 4.130 1.00 1.41 C ATOM 172 O TRP A 11 -8.410 -9.119 5.009 1.00 1.95 O ATOM 173 CB TRP A 11 -6.396 -9.936 2.481 1.00 0.90 C ATOM 174 CG TRP A 11 -7.158 -11.226 2.571 1.00 1.03 C ATOM 175 CD1 TRP A 11 -6.656 -12.434 2.917 1.00 1.16 C ATOM 176 CD2 TRP A 11 -8.585 -11.438 2.364 1.00 1.24 C ATOM 177 NE1 TRP A 11 -7.660 -13.378 2.907 1.00 1.36 N ATOM 178 CE2 TRP A 11 -8.877 -12.817 2.579 1.00 1.44 C ATOM 179 CE3 TRP A 11 -9.662 -10.597 2.016 1.00 1.43 C ATOM 180 CZ2 TRP A 11 -10.174 -13.337 2.449 1.00 1.75 C ATOM 181 CZ3 TRP A 11 -10.968 -11.105 1.897 1.00 1.77 C ATOM 182 CH2 TRP A 11 -11.225 -12.472 2.106 1.00 1.91 C ATOM 0 H TRP A 11 -6.653 -10.420 5.317 1.00 1.17 H new ATOM 0 HA TRP A 11 -5.730 -8.233 3.553 1.00 1.02 H new ATOM 0 HB2 TRP A 11 -6.818 -9.341 1.671 1.00 0.90 H new ATOM 0 HB3 TRP A 11 -5.366 -10.162 2.207 1.00 0.90 H new ATOM 0 HD1 TRP A 11 -5.623 -12.629 3.164 1.00 1.16 H new ATOM 0 HE1 TRP A 11 -7.521 -14.367 3.116 1.00 1.36 H new ATOM 0 HE3 TRP A 11 -9.481 -9.547 1.838 1.00 1.43 H new ATOM 0 HZ2 TRP A 11 -10.361 -14.388 2.611 1.00 1.75 H new ATOM 0 HZ3 TRP A 11 -11.780 -10.440 1.643 1.00 1.77 H new ATOM 0 HH2 TRP A 11 -12.229 -12.855 2.003 1.00 1.91 H new ATOM 192 N LYS A 12 -8.168 -7.455 3.502 1.00 1.28 N ATOM 193 CA LYS A 12 -9.366 -6.730 3.892 1.00 1.48 C ATOM 194 C LYS A 12 -10.048 -6.187 2.645 1.00 1.35 C ATOM 195 O LYS A 12 -9.377 -5.639 1.767 1.00 1.15 O ATOM 196 CB LYS A 12 -8.980 -5.608 4.872 1.00 1.75 C ATOM 197 CG LYS A 12 -8.182 -4.489 4.182 1.00 2.81 C ATOM 198 CD LYS A 12 -7.219 -3.767 5.131 1.00 3.30 C ATOM 199 CE LYS A 12 -6.016 -3.230 4.341 1.00 4.91 C ATOM 200 NZ LYS A 12 -5.074 -4.322 4.017 1.00 5.96 N ATOM 0 H LYS A 12 -7.675 -7.044 2.709 1.00 1.28 H new ATOM 0 HA LYS A 12 -10.070 -7.390 4.399 1.00 1.48 H new ATOM 0 HB2 LYS A 12 -9.883 -5.188 5.316 1.00 1.75 H new ATOM 0 HB3 LYS A 12 -8.388 -6.026 5.687 1.00 1.75 H new ATOM 0 HG2 LYS A 12 -7.616 -4.913 3.352 1.00 2.81 H new ATOM 0 HG3 LYS A 12 -8.876 -3.764 3.757 1.00 2.81 H new ATOM 0 HD2 LYS A 12 -7.733 -2.946 5.631 1.00 3.30 H new ATOM 0 HD3 LYS A 12 -6.879 -4.451 5.909 1.00 3.30 H new ATOM 0 HE2 LYS A 12 -6.361 -2.756 3.422 1.00 4.91 H new ATOM 0 HE3 LYS A 12 -5.505 -2.463 4.923 1.00 4.91 H new ATOM 0 HZ1 LYS A 12 -4.312 -3.955 3.412 1.00 5.96 H new ATOM 0 HZ2 LYS A 12 -4.666 -4.701 4.896 1.00 5.96 H new ATOM 0 HZ3 LYS A 12 -5.580 -5.080 3.515 1.00 5.96 H new ATOM 214 N THR A 13 -11.369 -6.330 2.578 1.00 1.55 N ATOM 215 CA THR A 13 -12.202 -5.599 1.644 1.00 1.47 C ATOM 216 C THR A 13 -12.258 -4.152 2.122 1.00 1.40 C ATOM 217 O THR A 13 -12.747 -3.870 3.214 1.00 1.94 O ATOM 218 CB THR A 13 -13.574 -6.274 1.583 1.00 1.78 C ATOM 219 OG1 THR A 13 -13.358 -7.629 1.242 1.00 2.01 O ATOM 220 CG2 THR A 13 -14.468 -5.643 0.516 1.00 1.72 C ATOM 0 H THR A 13 -11.892 -6.966 3.181 1.00 1.55 H new ATOM 0 HA THR A 13 -11.805 -5.603 0.629 1.00 1.47 H new ATOM 0 HB THR A 13 -14.071 -6.162 2.546 1.00 1.78 H new ATOM 0 HG1 THR A 13 -14.218 -8.096 1.195 1.00 2.01 H new ATOM 0 HG21 THR A 13 -15.433 -6.150 0.504 1.00 1.72 H new ATOM 0 HG22 THR A 13 -14.615 -4.587 0.743 1.00 1.72 H new ATOM 0 HG23 THR A 13 -13.994 -5.742 -0.461 1.00 1.72 H new ATOM 228 N CYS A 14 -11.658 -3.251 1.348 1.00 0.82 N ATOM 229 CA CYS A 14 -11.359 -1.914 1.832 1.00 0.66 C ATOM 230 C CYS A 14 -12.626 -1.075 1.965 1.00 0.65 C ATOM 231 O CYS A 14 -13.558 -1.261 1.183 1.00 0.79 O ATOM 232 CB CYS A 14 -10.317 -1.254 0.953 1.00 0.67 C ATOM 233 SG CYS A 14 -8.790 -2.183 0.920 1.00 1.08 S ATOM 0 H CYS A 14 -11.371 -3.426 0.385 1.00 0.82 H new ATOM 0 HA CYS A 14 -10.937 -1.994 2.834 1.00 0.66 H new ATOM 0 HB2 CYS A 14 -10.705 -1.157 -0.061 1.00 0.67 H new ATOM 0 HB3 CYS A 14 -10.121 -0.245 1.317 1.00 0.67 H new ATOM 238 N PRO A 15 -12.700 -0.200 2.982 1.00 0.72 N ATOM 239 CA PRO A 15 -13.931 0.492 3.300 1.00 0.87 C ATOM 240 C PRO A 15 -14.224 1.606 2.297 1.00 0.81 C ATOM 241 O PRO A 15 -13.365 2.031 1.530 1.00 0.72 O ATOM 242 CB PRO A 15 -13.769 1.015 4.728 1.00 1.13 C ATOM 243 CG PRO A 15 -12.261 1.026 4.994 1.00 1.13 C ATOM 244 CD PRO A 15 -11.643 0.116 3.932 1.00 0.87 C ATOM 0 HA PRO A 15 -14.791 -0.175 3.236 1.00 0.87 H new ATOM 0 HB2 PRO A 15 -14.192 2.014 4.830 1.00 1.13 H new ATOM 0 HB3 PRO A 15 -14.288 0.375 5.441 1.00 1.13 H new ATOM 0 HG2 PRO A 15 -11.859 2.037 4.924 1.00 1.13 H new ATOM 0 HG3 PRO A 15 -12.038 0.663 5.997 1.00 1.13 H new ATOM 0 HD2 PRO A 15 -10.811 0.613 3.433 1.00 0.87 H new ATOM 0 HD3 PRO A 15 -11.246 -0.792 4.385 1.00 0.87 H new ATOM 252 N LYS A 16 -15.465 2.092 2.299 1.00 1.04 N ATOM 253 CA LYS A 16 -15.906 3.044 1.300 1.00 1.18 C ATOM 254 C LYS A 16 -15.080 4.329 1.378 1.00 1.22 C ATOM 255 O LYS A 16 -14.777 4.814 2.465 1.00 1.57 O ATOM 256 CB LYS A 16 -17.412 3.271 1.435 1.00 1.57 C ATOM 257 CG LYS A 16 -17.937 4.280 0.407 1.00 1.99 C ATOM 258 CD LYS A 16 -18.082 5.672 1.042 1.00 3.89 C ATOM 259 CE LYS A 16 -18.275 6.757 -0.024 1.00 4.68 C ATOM 260 NZ LYS A 16 -16.988 7.209 -0.595 1.00 5.66 N ATOM 0 H LYS A 16 -16.177 1.838 2.984 1.00 1.04 H new ATOM 0 HA LYS A 16 -15.736 2.644 0.300 1.00 1.18 H new ATOM 0 HB2 LYS A 16 -17.934 2.322 1.310 1.00 1.57 H new ATOM 0 HB3 LYS A 16 -17.636 3.628 2.440 1.00 1.57 H new ATOM 0 HG2 LYS A 16 -17.255 4.331 -0.442 1.00 1.99 H new ATOM 0 HG3 LYS A 16 -18.901 3.947 0.022 1.00 1.99 H new ATOM 0 HD2 LYS A 16 -18.932 5.675 1.724 1.00 3.89 H new ATOM 0 HD3 LYS A 16 -17.196 5.897 1.636 1.00 3.89 H new ATOM 0 HE2 LYS A 16 -18.910 6.372 -0.822 1.00 4.68 H new ATOM 0 HE3 LYS A 16 -18.795 7.608 0.415 1.00 4.68 H new ATOM 0 HZ1 LYS A 16 -17.164 7.942 -1.311 1.00 5.66 H new ATOM 0 HZ2 LYS A 16 -16.391 7.600 0.161 1.00 5.66 H new ATOM 0 HZ3 LYS A 16 -16.502 6.403 -1.037 1.00 5.66 H new ATOM 274 N GLY A 17 -14.693 4.868 0.216 1.00 1.08 N ATOM 275 CA GLY A 17 -13.704 5.917 0.105 1.00 1.20 C ATOM 276 C GLY A 17 -12.322 5.297 -0.075 1.00 0.96 C ATOM 277 O GLY A 17 -11.637 5.572 -1.055 1.00 1.59 O ATOM 0 H GLY A 17 -15.073 4.573 -0.684 1.00 1.08 H new ATOM 0 HA2 GLY A 17 -13.937 6.563 -0.741 1.00 1.20 H new ATOM 0 HA3 GLY A 17 -13.720 6.542 0.998 1.00 1.20 H new ATOM 281 N LYS A 18 -11.935 4.392 0.823 1.00 0.89 N ATOM 282 CA LYS A 18 -10.631 3.769 0.763 1.00 0.96 C ATOM 283 C LYS A 18 -10.638 2.619 -0.233 1.00 0.74 C ATOM 284 O LYS A 18 -10.920 1.485 0.134 1.00 1.08 O ATOM 285 CB LYS A 18 -10.204 3.321 2.165 1.00 1.38 C ATOM 286 CG LYS A 18 -9.488 4.471 2.874 1.00 1.05 C ATOM 287 CD LYS A 18 -8.716 3.939 4.083 1.00 0.99 C ATOM 288 CE LYS A 18 -7.765 5.020 4.625 1.00 1.48 C ATOM 289 NZ LYS A 18 -6.478 4.440 5.062 1.00 2.67 N ATOM 0 H LYS A 18 -12.515 4.079 1.601 1.00 0.89 H new ATOM 0 HA LYS A 18 -9.896 4.492 0.410 1.00 0.96 H new ATOM 0 HB2 LYS A 18 -11.076 3.012 2.741 1.00 1.38 H new ATOM 0 HB3 LYS A 18 -9.545 2.456 2.096 1.00 1.38 H new ATOM 0 HG2 LYS A 18 -8.804 4.965 2.184 1.00 1.05 H new ATOM 0 HG3 LYS A 18 -10.213 5.219 3.195 1.00 1.05 H new ATOM 0 HD2 LYS A 18 -9.413 3.634 4.863 1.00 0.99 H new ATOM 0 HD3 LYS A 18 -8.147 3.053 3.799 1.00 0.99 H new ATOM 0 HE2 LYS A 18 -7.585 5.768 3.853 1.00 1.48 H new ATOM 0 HE3 LYS A 18 -8.237 5.534 5.462 1.00 1.48 H new ATOM 0 HZ1 LYS A 18 -5.787 5.202 5.212 1.00 2.67 H new ATOM 0 HZ2 LYS A 18 -6.616 3.918 5.951 1.00 2.67 H new ATOM 0 HZ3 LYS A 18 -6.124 3.791 4.331 1.00 2.67 H new ATOM 303 N ASN A 19 -10.282 2.894 -1.491 1.00 0.55 N ATOM 304 CA ASN A 19 -10.081 1.836 -2.476 1.00 0.41 C ATOM 305 C ASN A 19 -8.902 2.148 -3.384 1.00 0.38 C ATOM 306 O ASN A 19 -8.988 1.957 -4.595 1.00 0.53 O ATOM 307 CB ASN A 19 -11.331 1.553 -3.322 1.00 0.47 C ATOM 308 CG ASN A 19 -12.601 1.391 -2.502 1.00 0.74 C ATOM 309 OD1 ASN A 19 -13.046 0.275 -2.252 1.00 1.91 O ATOM 310 ND2 ASN A 19 -13.202 2.505 -2.093 1.00 1.72 N ATOM 0 H ASN A 19 -10.128 3.837 -1.847 1.00 0.55 H new ATOM 0 HA ASN A 19 -9.868 0.933 -1.903 1.00 0.41 H new ATOM 0 HB2 ASN A 19 -11.470 2.368 -4.033 1.00 0.47 H new ATOM 0 HB3 ASN A 19 -11.167 0.646 -3.904 1.00 0.47 H new ATOM 0 HD21 ASN A 19 -14.064 2.450 -1.551 1.00 1.72 H new ATOM 0 HD22 ASN A 19 -12.800 3.414 -2.321 1.00 1.72 H new ATOM 317 N LEU A 20 -7.780 2.560 -2.803 1.00 0.36 N ATOM 318 CA LEU A 20 -6.493 2.437 -3.455 1.00 0.37 C ATOM 319 C LEU A 20 -5.655 1.473 -2.653 1.00 0.50 C ATOM 320 O LEU A 20 -5.452 1.721 -1.473 1.00 1.10 O ATOM 321 CB LEU A 20 -5.794 3.794 -3.565 1.00 0.41 C ATOM 322 CG LEU A 20 -6.362 4.609 -4.728 1.00 0.37 C ATOM 323 CD1 LEU A 20 -5.553 5.894 -4.897 1.00 0.48 C ATOM 324 CD2 LEU A 20 -6.295 3.817 -6.019 1.00 0.36 C ATOM 0 H LEU A 20 -7.743 2.984 -1.876 1.00 0.36 H new ATOM 0 HA LEU A 20 -6.631 2.066 -4.471 1.00 0.37 H new ATOM 0 HB2 LEU A 20 -5.917 4.347 -2.634 1.00 0.41 H new ATOM 0 HB3 LEU A 20 -4.724 3.646 -3.708 1.00 0.41 H new ATOM 0 HG LEU A 20 -7.403 4.845 -4.506 1.00 0.37 H new ATOM 0 HD11 LEU A 20 -5.959 6.473 -5.726 1.00 0.48 H new ATOM 0 HD12 LEU A 20 -5.609 6.482 -3.981 1.00 0.48 H new ATOM 0 HD13 LEU A 20 -4.512 5.644 -5.104 1.00 0.48 H new ATOM 0 HD21 LEU A 20 -6.704 4.414 -6.834 1.00 0.36 H new ATOM 0 HD22 LEU A 20 -5.257 3.566 -6.238 1.00 0.36 H new ATOM 0 HD23 LEU A 20 -6.876 2.901 -5.914 1.00 0.36 H new ATOM 336 N CYS A 21 -5.106 0.441 -3.294 1.00 0.38 N ATOM 337 CA CYS A 21 -4.057 -0.357 -2.691 1.00 0.48 C ATOM 338 C CYS A 21 -2.757 0.412 -2.950 1.00 0.48 C ATOM 339 O CYS A 21 -2.393 0.673 -4.092 1.00 0.52 O ATOM 340 CB CYS A 21 -3.979 -1.754 -3.317 1.00 0.72 C ATOM 341 SG CYS A 21 -5.336 -2.942 -3.165 1.00 0.89 S ATOM 0 H CYS A 21 -5.376 0.144 -4.232 1.00 0.38 H new ATOM 0 HA CYS A 21 -4.245 -0.508 -1.628 1.00 0.48 H new ATOM 0 HB2 CYS A 21 -3.801 -1.613 -4.383 1.00 0.72 H new ATOM 0 HB3 CYS A 21 -3.091 -2.235 -2.907 1.00 0.72 H new ATOM 346 N TYR A 22 -2.101 0.849 -1.877 1.00 0.49 N ATOM 347 CA TYR A 22 -0.802 1.510 -1.888 1.00 0.48 C ATOM 348 C TYR A 22 0.256 0.623 -1.237 1.00 0.54 C ATOM 349 O TYR A 22 -0.066 -0.238 -0.417 1.00 0.61 O ATOM 350 CB TYR A 22 -0.882 2.853 -1.150 1.00 0.46 C ATOM 351 CG TYR A 22 -0.755 2.764 0.365 1.00 0.48 C ATOM 352 CD1 TYR A 22 -1.914 2.507 1.130 1.00 2.20 C ATOM 353 CD2 TYR A 22 0.489 2.861 1.008 1.00 1.94 C ATOM 354 CE1 TYR A 22 -1.836 2.409 2.531 1.00 2.15 C ATOM 355 CE2 TYR A 22 0.564 2.761 2.407 1.00 2.02 C ATOM 356 CZ TYR A 22 -0.598 2.578 3.171 1.00 0.61 C ATOM 357 OH TYR A 22 -0.494 2.479 4.526 1.00 0.70 O ATOM 0 H TYR A 22 -2.479 0.746 -0.935 1.00 0.49 H new ATOM 0 HA TYR A 22 -0.518 1.691 -2.925 1.00 0.48 H new ATOM 0 HB2 TYR A 22 -0.095 3.505 -1.528 1.00 0.46 H new ATOM 0 HB3 TYR A 22 -1.833 3.328 -1.392 1.00 0.46 H new ATOM 0 HD1 TYR A 22 -2.867 2.385 0.636 1.00 2.20 H new ATOM 0 HD2 TYR A 22 1.387 3.012 0.428 1.00 1.94 H new ATOM 0 HE1 TYR A 22 -2.724 2.205 3.111 1.00 2.15 H new ATOM 0 HE2 TYR A 22 1.524 2.826 2.898 1.00 2.02 H new ATOM 0 HH TYR A 22 -0.982 1.687 4.835 1.00 0.70 H new ATOM 367 N LYS A 23 1.523 0.880 -1.563 1.00 0.59 N ATOM 368 CA LYS A 23 2.662 0.215 -0.965 1.00 0.71 C ATOM 369 C LYS A 23 3.668 1.266 -0.502 1.00 0.60 C ATOM 370 O LYS A 23 4.288 1.930 -1.331 1.00 0.68 O ATOM 371 CB LYS A 23 3.279 -0.754 -1.983 1.00 0.97 C ATOM 372 CG LYS A 23 3.621 -2.077 -1.293 1.00 1.31 C ATOM 373 CD LYS A 23 4.675 -2.851 -2.090 1.00 1.06 C ATOM 374 CE LYS A 23 4.273 -3.099 -3.552 1.00 2.16 C ATOM 375 NZ LYS A 23 2.957 -3.766 -3.669 1.00 3.36 N ATOM 0 H LYS A 23 1.783 1.572 -2.266 1.00 0.59 H new ATOM 0 HA LYS A 23 2.353 -0.366 -0.096 1.00 0.71 H new ATOM 0 HB2 LYS A 23 2.581 -0.929 -2.802 1.00 0.97 H new ATOM 0 HB3 LYS A 23 4.178 -0.316 -2.418 1.00 0.97 H new ATOM 0 HG2 LYS A 23 3.991 -1.882 -0.286 1.00 1.31 H new ATOM 0 HG3 LYS A 23 2.720 -2.682 -1.190 1.00 1.31 H new ATOM 0 HD2 LYS A 23 5.615 -2.299 -2.068 1.00 1.06 H new ATOM 0 HD3 LYS A 23 4.857 -3.809 -1.603 1.00 1.06 H new ATOM 0 HE2 LYS A 23 4.244 -2.148 -4.084 1.00 2.16 H new ATOM 0 HE3 LYS A 23 5.033 -3.713 -4.036 1.00 2.16 H new ATOM 0 HZ1 LYS A 23 2.783 -4.019 -4.663 1.00 3.36 H new ATOM 0 HZ2 LYS A 23 2.952 -4.628 -3.087 1.00 3.36 H new ATOM 0 HZ3 LYS A 23 2.210 -3.121 -3.340 1.00 3.36 H new ATOM 389 N MET A 24 3.824 1.407 0.818 1.00 0.60 N ATOM 390 CA MET A 24 4.891 2.196 1.402 1.00 0.56 C ATOM 391 C MET A 24 6.127 1.307 1.517 1.00 0.71 C ATOM 392 O MET A 24 6.148 0.360 2.308 1.00 1.01 O ATOM 393 CB MET A 24 4.467 2.685 2.792 1.00 0.66 C ATOM 394 CG MET A 24 5.583 3.419 3.557 1.00 0.93 C ATOM 395 SD MET A 24 5.597 5.214 3.399 1.00 1.76 S ATOM 396 CE MET A 24 6.177 5.395 1.706 1.00 4.05 C ATOM 0 H MET A 24 3.208 0.973 1.505 1.00 0.60 H new ATOM 0 HA MET A 24 5.109 3.064 0.780 1.00 0.56 H new ATOM 0 HB2 MET A 24 3.611 3.352 2.687 1.00 0.66 H new ATOM 0 HB3 MET A 24 4.135 1.831 3.382 1.00 0.66 H new ATOM 0 HG2 MET A 24 5.498 3.167 4.614 1.00 0.93 H new ATOM 0 HG3 MET A 24 6.544 3.036 3.214 1.00 0.93 H new ATOM 0 HE1 MET A 24 6.325 6.452 1.483 1.00 4.05 H new ATOM 0 HE2 MET A 24 7.121 4.863 1.586 1.00 4.05 H new ATOM 0 HE3 MET A 24 5.437 4.980 1.022 1.00 4.05 H new ATOM 406 N THR A 25 7.153 1.636 0.743 1.00 0.62 N ATOM 407 CA THR A 25 8.475 1.040 0.790 1.00 0.68 C ATOM 408 C THR A 25 9.527 2.154 0.870 1.00 0.59 C ATOM 409 O THR A 25 9.208 3.342 0.824 1.00 0.57 O ATOM 410 CB THR A 25 8.646 0.123 -0.438 1.00 0.84 C ATOM 411 OG1 THR A 25 7.631 0.333 -1.402 1.00 1.09 O ATOM 412 CG2 THR A 25 8.569 -1.346 -0.018 1.00 1.08 C ATOM 0 H THR A 25 7.078 2.362 0.031 1.00 0.62 H new ATOM 0 HA THR A 25 8.606 0.421 1.677 1.00 0.68 H new ATOM 0 HB THR A 25 9.618 0.363 -0.869 1.00 0.84 H new ATOM 0 HG1 THR A 25 7.776 -0.265 -2.165 1.00 1.09 H new ATOM 0 HG21 THR A 25 8.691 -1.982 -0.895 1.00 1.08 H new ATOM 0 HG22 THR A 25 9.361 -1.561 0.700 1.00 1.08 H new ATOM 0 HG23 THR A 25 7.600 -1.543 0.441 1.00 1.08 H new ATOM 420 N MET A 26 10.798 1.785 1.027 1.00 0.66 N ATOM 421 CA MET A 26 11.889 2.743 1.055 1.00 0.67 C ATOM 422 C MET A 26 12.482 2.859 -0.339 1.00 0.76 C ATOM 423 O MET A 26 12.637 1.858 -1.029 1.00 0.81 O ATOM 424 CB MET A 26 12.961 2.283 2.040 1.00 0.76 C ATOM 425 CG MET A 26 12.356 2.078 3.435 1.00 0.84 C ATOM 426 SD MET A 26 11.977 0.356 3.849 1.00 2.41 S ATOM 427 CE MET A 26 13.283 0.065 5.062 1.00 3.21 C ATOM 0 H MET A 26 11.094 0.815 1.138 1.00 0.66 H new ATOM 0 HA MET A 26 11.514 3.715 1.375 1.00 0.67 H new ATOM 0 HB2 MET A 26 13.409 1.353 1.691 1.00 0.76 H new ATOM 0 HB3 MET A 26 13.760 3.023 2.089 1.00 0.76 H new ATOM 0 HG2 MET A 26 13.049 2.472 4.178 1.00 0.84 H new ATOM 0 HG3 MET A 26 11.441 2.665 3.509 1.00 0.84 H new ATOM 0 HE1 MET A 26 13.256 -0.976 5.383 1.00 3.21 H new ATOM 0 HE2 MET A 26 14.252 0.281 4.612 1.00 3.21 H new ATOM 0 HE3 MET A 26 13.130 0.714 5.924 1.00 3.21 H new ATOM 437 N ARG A 27 12.862 4.066 -0.738 1.00 0.90 N ATOM 438 CA ARG A 27 13.729 4.250 -1.885 1.00 1.02 C ATOM 439 C ARG A 27 15.166 3.856 -1.555 1.00 1.02 C ATOM 440 O ARG A 27 15.864 3.300 -2.397 1.00 1.09 O ATOM 441 CB ARG A 27 13.638 5.706 -2.344 1.00 1.26 C ATOM 442 CG ARG A 27 13.792 5.848 -3.862 1.00 1.97 C ATOM 443 CD ARG A 27 15.283 5.826 -4.265 1.00 2.33 C ATOM 444 NE ARG A 27 15.672 7.057 -4.974 1.00 2.96 N ATOM 445 CZ ARG A 27 15.504 7.268 -6.287 1.00 4.37 C ATOM 446 NH1 ARG A 27 14.803 6.384 -7.006 1.00 5.27 N ATOM 447 NH2 ARG A 27 16.028 8.350 -6.872 1.00 5.30 N ATOM 0 H ARG A 27 12.580 4.932 -0.280 1.00 0.90 H new ATOM 0 HA ARG A 27 13.403 3.599 -2.697 1.00 1.02 H new ATOM 0 HB2 ARG A 27 12.678 6.122 -2.038 1.00 1.26 H new ATOM 0 HB3 ARG A 27 14.412 6.291 -1.846 1.00 1.26 H new ATOM 0 HG2 ARG A 27 13.263 5.038 -4.363 1.00 1.97 H new ATOM 0 HG3 ARG A 27 13.335 6.780 -4.193 1.00 1.97 H new ATOM 0 HD2 ARG A 27 15.900 5.709 -3.374 1.00 2.33 H new ATOM 0 HD3 ARG A 27 15.476 4.963 -4.902 1.00 2.33 H new ATOM 0 HE ARG A 27 16.100 7.803 -4.426 1.00 2.96 H new ATOM 0 HH11 ARG A 27 14.404 5.561 -6.554 1.00 5.27 H new ATOM 0 HH12 ARG A 27 14.668 6.533 -8.006 1.00 5.27 H new ATOM 0 HH21 ARG A 27 16.560 9.022 -6.319 1.00 5.30 H new ATOM 0 HH22 ARG A 27 15.896 8.504 -7.872 1.00 5.30 H new ATOM 461 N ALA A 28 15.616 4.163 -0.336 1.00 1.03 N ATOM 462 CA ALA A 28 16.989 3.897 0.070 1.00 1.14 C ATOM 463 C ALA A 28 17.283 2.398 0.102 1.00 1.23 C ATOM 464 O ALA A 28 18.410 1.981 -0.151 1.00 1.51 O ATOM 465 CB ALA A 28 17.241 4.514 1.448 1.00 1.11 C ATOM 0 H ALA A 28 15.043 4.598 0.387 1.00 1.03 H new ATOM 0 HA ALA A 28 17.658 4.348 -0.663 1.00 1.14 H new ATOM 0 HB1 ALA A 28 18.268 4.316 1.753 1.00 1.11 H new ATOM 0 HB2 ALA A 28 17.078 5.591 1.400 1.00 1.11 H new ATOM 0 HB3 ALA A 28 16.556 4.076 2.174 1.00 1.11 H new ATOM 471 N ALA A 29 16.279 1.599 0.471 1.00 1.08 N ATOM 472 CA ALA A 29 16.475 0.209 0.865 1.00 1.24 C ATOM 473 C ALA A 29 15.122 -0.454 1.117 1.00 1.10 C ATOM 474 O ALA A 29 14.767 -0.670 2.275 1.00 1.23 O ATOM 475 CB ALA A 29 17.358 0.148 2.123 1.00 1.51 C ATOM 0 H ALA A 29 15.306 1.902 0.504 1.00 1.08 H new ATOM 0 HA ALA A 29 16.977 -0.331 0.063 1.00 1.24 H new ATOM 0 HB1 ALA A 29 17.503 -0.892 2.416 1.00 1.51 H new ATOM 0 HB2 ALA A 29 18.325 0.604 1.911 1.00 1.51 H new ATOM 0 HB3 ALA A 29 16.872 0.689 2.935 1.00 1.51 H new ATOM 481 N PRO A 30 14.357 -0.774 0.060 1.00 1.03 N ATOM 482 CA PRO A 30 13.074 -1.453 0.160 1.00 1.10 C ATOM 483 C PRO A 30 13.265 -2.923 0.548 1.00 1.36 C ATOM 484 O PRO A 30 12.883 -3.829 -0.188 1.00 1.63 O ATOM 485 CB PRO A 30 12.396 -1.277 -1.205 1.00 1.18 C ATOM 486 CG PRO A 30 13.520 -0.933 -2.184 1.00 1.23 C ATOM 487 CD PRO A 30 14.708 -0.504 -1.321 1.00 1.12 C ATOM 0 HA PRO A 30 12.446 -1.032 0.945 1.00 1.10 H new ATOM 0 HB2 PRO A 30 11.880 -2.189 -1.506 1.00 1.18 H new ATOM 0 HB3 PRO A 30 11.649 -0.484 -1.172 1.00 1.18 H new ATOM 0 HG2 PRO A 30 13.777 -1.793 -2.803 1.00 1.23 H new ATOM 0 HG3 PRO A 30 13.219 -0.133 -2.860 1.00 1.23 H new ATOM 0 HD2 PRO A 30 15.606 -1.053 -1.604 1.00 1.12 H new ATOM 0 HD3 PRO A 30 14.924 0.555 -1.463 1.00 1.12 H new ATOM 495 N MET A 31 13.836 -3.157 1.729 1.00 1.41 N ATOM 496 CA MET A 31 13.942 -4.478 2.311 1.00 1.64 C ATOM 497 C MET A 31 12.653 -4.802 3.061 1.00 1.66 C ATOM 498 O MET A 31 12.171 -5.931 3.018 1.00 1.90 O ATOM 499 CB MET A 31 15.162 -4.526 3.242 1.00 1.76 C ATOM 500 CG MET A 31 15.460 -5.973 3.646 1.00 2.04 C ATOM 501 SD MET A 31 15.991 -7.005 2.256 1.00 3.33 S ATOM 502 CE MET A 31 16.145 -8.606 3.066 1.00 3.73 C ATOM 0 H MET A 31 14.240 -2.421 2.308 1.00 1.41 H new ATOM 0 HA MET A 31 14.080 -5.227 1.532 1.00 1.64 H new ATOM 0 HB2 MET A 31 16.029 -4.094 2.741 1.00 1.76 H new ATOM 0 HB3 MET A 31 14.975 -3.923 4.131 1.00 1.76 H new ATOM 0 HG2 MET A 31 16.236 -5.978 4.411 1.00 2.04 H new ATOM 0 HG3 MET A 31 14.568 -6.410 4.095 1.00 2.04 H new ATOM 0 HE1 MET A 31 16.466 -9.352 2.339 1.00 3.73 H new ATOM 0 HE2 MET A 31 16.881 -8.539 3.867 1.00 3.73 H new ATOM 0 HE3 MET A 31 15.181 -8.897 3.483 1.00 3.73 H new ATOM 512 N VAL A 32 12.113 -3.812 3.778 1.00 1.51 N ATOM 513 CA VAL A 32 10.971 -4.002 4.656 1.00 1.63 C ATOM 514 C VAL A 32 9.710 -3.433 3.993 1.00 1.41 C ATOM 515 O VAL A 32 9.711 -2.268 3.595 1.00 1.15 O ATOM 516 CB VAL A 32 11.239 -3.351 6.022 1.00 1.79 C ATOM 517 CG1 VAL A 32 10.055 -3.589 6.970 1.00 2.01 C ATOM 518 CG2 VAL A 32 12.509 -3.942 6.650 1.00 2.23 C ATOM 0 H VAL A 32 12.463 -2.854 3.761 1.00 1.51 H new ATOM 0 HA VAL A 32 10.812 -5.067 4.826 1.00 1.63 H new ATOM 0 HB VAL A 32 11.370 -2.280 5.869 1.00 1.79 H new ATOM 0 HG11 VAL A 32 10.260 -3.122 7.933 1.00 2.01 H new ATOM 0 HG12 VAL A 32 9.152 -3.154 6.541 1.00 2.01 H new ATOM 0 HG13 VAL A 32 9.911 -4.660 7.110 1.00 2.01 H new ATOM 0 HG21 VAL A 32 12.689 -3.473 7.617 1.00 2.23 H new ATOM 0 HG22 VAL A 32 12.382 -5.016 6.785 1.00 2.23 H new ATOM 0 HG23 VAL A 32 13.359 -3.757 5.994 1.00 2.23 H new ATOM 528 N PRO A 33 8.626 -4.217 3.892 1.00 1.76 N ATOM 529 CA PRO A 33 7.298 -3.693 3.631 1.00 1.73 C ATOM 530 C PRO A 33 6.813 -2.961 4.884 1.00 1.40 C ATOM 531 O PRO A 33 6.639 -3.581 5.931 1.00 1.71 O ATOM 532 CB PRO A 33 6.429 -4.905 3.292 1.00 2.34 C ATOM 533 CG PRO A 33 7.195 -6.137 3.780 1.00 2.66 C ATOM 534 CD PRO A 33 8.608 -5.655 4.099 1.00 2.32 C ATOM 0 HA PRO A 33 7.266 -2.978 2.808 1.00 1.73 H new ATOM 0 HB2 PRO A 33 5.457 -4.834 3.780 1.00 2.34 H new ATOM 0 HB3 PRO A 33 6.244 -4.962 2.219 1.00 2.34 H new ATOM 0 HG2 PRO A 33 6.721 -6.567 4.662 1.00 2.66 H new ATOM 0 HG3 PRO A 33 7.211 -6.914 3.016 1.00 2.66 H new ATOM 0 HD2 PRO A 33 8.875 -5.899 5.127 1.00 2.32 H new ATOM 0 HD3 PRO A 33 9.337 -6.146 3.455 1.00 2.32 H new ATOM 542 N VAL A 34 6.643 -1.640 4.795 1.00 1.09 N ATOM 543 CA VAL A 34 6.615 -0.792 5.977 1.00 1.06 C ATOM 544 C VAL A 34 5.215 -0.730 6.574 1.00 1.00 C ATOM 545 O VAL A 34 5.007 -1.127 7.717 1.00 1.20 O ATOM 546 CB VAL A 34 7.134 0.610 5.614 1.00 1.48 C ATOM 547 CG1 VAL A 34 7.111 1.551 6.826 1.00 1.31 C ATOM 548 CG2 VAL A 34 8.561 0.528 5.059 1.00 2.75 C ATOM 0 H VAL A 34 6.523 -1.139 3.914 1.00 1.09 H new ATOM 0 HA VAL A 34 7.267 -1.220 6.738 1.00 1.06 H new ATOM 0 HB VAL A 34 6.469 1.014 4.851 1.00 1.48 H new ATOM 0 HG11 VAL A 34 7.484 2.532 6.532 1.00 1.31 H new ATOM 0 HG12 VAL A 34 6.089 1.647 7.193 1.00 1.31 H new ATOM 0 HG13 VAL A 34 7.743 1.144 7.615 1.00 1.31 H new ATOM 0 HG21 VAL A 34 8.912 1.529 4.808 1.00 2.75 H new ATOM 0 HG22 VAL A 34 9.219 0.091 5.810 1.00 2.75 H new ATOM 0 HG23 VAL A 34 8.568 -0.094 4.164 1.00 2.75 H new ATOM 558 N LYS A 35 4.279 -0.142 5.824 1.00 0.93 N ATOM 559 CA LYS A 35 2.985 0.244 6.361 1.00 1.00 C ATOM 560 C LYS A 35 1.898 -0.490 5.599 1.00 1.30 C ATOM 561 O LYS A 35 1.265 -1.380 6.159 1.00 2.97 O ATOM 562 CB LYS A 35 2.834 1.776 6.332 1.00 0.98 C ATOM 563 CG LYS A 35 2.312 2.289 7.676 1.00 1.23 C ATOM 564 CD LYS A 35 3.444 2.312 8.716 1.00 1.42 C ATOM 565 CE LYS A 35 2.912 2.573 10.130 1.00 1.77 C ATOM 566 NZ LYS A 35 2.269 3.898 10.246 1.00 2.56 N ATOM 0 H LYS A 35 4.402 0.076 4.835 1.00 0.93 H new ATOM 0 HA LYS A 35 2.896 -0.045 7.408 1.00 1.00 H new ATOM 0 HB2 LYS A 35 3.796 2.238 6.109 1.00 0.98 H new ATOM 0 HB3 LYS A 35 2.149 2.065 5.535 1.00 0.98 H new ATOM 0 HG2 LYS A 35 1.900 3.291 7.555 1.00 1.23 H new ATOM 0 HG3 LYS A 35 1.501 1.651 8.026 1.00 1.23 H new ATOM 0 HD2 LYS A 35 3.974 1.360 8.697 1.00 1.42 H new ATOM 0 HD3 LYS A 35 4.166 3.084 8.451 1.00 1.42 H new ATOM 0 HE2 LYS A 35 2.194 1.797 10.395 1.00 1.77 H new ATOM 0 HE3 LYS A 35 3.733 2.505 10.844 1.00 1.77 H new ATOM 0 HZ1 LYS A 35 1.985 4.061 11.233 1.00 2.56 H new ATOM 0 HZ2 LYS A 35 2.940 4.636 9.953 1.00 2.56 H new ATOM 0 HZ3 LYS A 35 1.429 3.931 9.634 1.00 2.56 H new ATOM 580 N ARG A 36 1.726 -0.138 4.320 1.00 1.05 N ATOM 581 CA ARG A 36 0.771 -0.775 3.426 1.00 0.94 C ATOM 582 C ARG A 36 -0.666 -0.568 3.910 1.00 1.00 C ATOM 583 O ARG A 36 -0.926 -0.096 5.017 1.00 1.61 O ATOM 584 CB ARG A 36 1.103 -2.268 3.283 1.00 1.09 C ATOM 585 CG ARG A 36 2.456 -2.479 2.594 1.00 1.40 C ATOM 586 CD ARG A 36 3.002 -3.873 2.908 1.00 2.11 C ATOM 587 NE ARG A 36 2.041 -4.954 2.633 1.00 1.90 N ATOM 588 CZ ARG A 36 1.951 -5.656 1.498 1.00 2.26 C ATOM 589 NH1 ARG A 36 2.566 -5.255 0.389 1.00 3.32 N ATOM 590 NH2 ARG A 36 1.207 -6.753 1.445 1.00 2.74 N ATOM 0 H ARG A 36 2.258 0.610 3.876 1.00 1.05 H new ATOM 0 HA ARG A 36 0.849 -0.308 2.444 1.00 0.94 H new ATOM 0 HB2 ARG A 36 1.118 -2.734 4.268 1.00 1.09 H new ATOM 0 HB3 ARG A 36 0.320 -2.763 2.708 1.00 1.09 H new ATOM 0 HG2 ARG A 36 2.345 -2.359 1.516 1.00 1.40 H new ATOM 0 HG3 ARG A 36 3.164 -1.720 2.928 1.00 1.40 H new ATOM 0 HD2 ARG A 36 3.905 -4.042 2.321 1.00 2.11 H new ATOM 0 HD3 ARG A 36 3.292 -3.913 3.958 1.00 2.11 H new ATOM 0 HE ARG A 36 1.383 -5.189 3.376 1.00 1.90 H new ATOM 0 HH11 ARG A 36 3.119 -4.398 0.394 1.00 3.32 H new ATOM 0 HH12 ARG A 36 2.485 -5.805 -0.466 1.00 3.32 H new ATOM 0 HH21 ARG A 36 0.699 -7.065 2.273 1.00 2.74 H new ATOM 0 HH22 ARG A 36 1.142 -7.284 0.576 1.00 2.74 H new ATOM 604 N GLY A 37 -1.628 -0.878 3.048 1.00 0.75 N ATOM 605 CA GLY A 37 -3.028 -0.878 3.410 1.00 0.83 C ATOM 606 C GLY A 37 -3.860 -0.517 2.192 1.00 0.78 C ATOM 607 O GLY A 37 -3.521 -0.874 1.063 1.00 1.16 O ATOM 0 H GLY A 37 -1.451 -1.136 2.077 1.00 0.75 H new ATOM 0 HA2 GLY A 37 -3.319 -1.859 3.786 1.00 0.83 H new ATOM 0 HA3 GLY A 37 -3.208 -0.163 4.213 1.00 0.83 H new ATOM 611 N CYS A 38 -4.935 0.215 2.459 1.00 0.56 N ATOM 612 CA CYS A 38 -5.758 0.939 1.512 1.00 0.45 C ATOM 613 C CYS A 38 -5.754 2.435 1.806 1.00 0.45 C ATOM 614 O CYS A 38 -5.638 2.837 2.972 1.00 0.53 O ATOM 615 CB CYS A 38 -7.195 0.429 1.593 1.00 0.43 C ATOM 616 SG CYS A 38 -7.452 -0.761 0.311 1.00 1.26 S ATOM 0 H CYS A 38 -5.275 0.322 3.415 1.00 0.56 H new ATOM 0 HA CYS A 38 -5.348 0.776 0.515 1.00 0.45 H new ATOM 0 HB2 CYS A 38 -7.381 -0.021 2.568 1.00 0.43 H new ATOM 0 HB3 CYS A 38 -7.896 1.257 1.485 1.00 0.43 H new ATOM 621 N ILE A 39 -5.936 3.258 0.767 1.00 0.40 N ATOM 622 CA ILE A 39 -6.001 4.700 0.917 1.00 0.39 C ATOM 623 C ILE A 39 -7.079 5.243 -0.018 1.00 0.43 C ATOM 624 O ILE A 39 -7.607 4.499 -0.843 1.00 0.46 O ATOM 625 CB ILE A 39 -4.596 5.280 0.702 1.00 0.31 C ATOM 626 CG1 ILE A 39 -4.524 6.759 1.113 1.00 0.40 C ATOM 627 CG2 ILE A 39 -4.100 5.053 -0.728 1.00 0.24 C ATOM 628 CD1 ILE A 39 -3.084 7.248 1.261 1.00 0.43 C ATOM 0 H ILE A 39 -6.041 2.936 -0.195 1.00 0.40 H new ATOM 0 HA ILE A 39 -6.299 5.005 1.920 1.00 0.39 H new ATOM 0 HB ILE A 39 -3.917 4.736 1.359 1.00 0.31 H new ATOM 0 HG12 ILE A 39 -5.037 7.367 0.368 1.00 0.40 H new ATOM 0 HG13 ILE A 39 -5.052 6.898 2.056 1.00 0.40 H new ATOM 0 HG21 ILE A 39 -3.102 5.478 -0.839 1.00 0.24 H new ATOM 0 HG22 ILE A 39 -4.064 3.983 -0.935 1.00 0.24 H new ATOM 0 HG23 ILE A 39 -4.780 5.536 -1.430 1.00 0.24 H new ATOM 0 HD11 ILE A 39 -3.085 8.298 1.552 1.00 0.43 H new ATOM 0 HD12 ILE A 39 -2.577 6.660 2.026 1.00 0.43 H new ATOM 0 HD13 ILE A 39 -2.562 7.135 0.311 1.00 0.43 H new ATOM 640 N ASP A 40 -7.459 6.506 0.181 1.00 0.49 N ATOM 641 CA ASP A 40 -8.429 7.195 -0.652 1.00 0.57 C ATOM 642 C ASP A 40 -7.787 7.578 -1.986 1.00 0.53 C ATOM 643 O ASP A 40 -8.204 7.120 -3.046 1.00 0.57 O ATOM 644 CB ASP A 40 -8.934 8.430 0.101 1.00 0.68 C ATOM 645 CG ASP A 40 -9.990 9.161 -0.715 1.00 2.39 C ATOM 646 OD1 ASP A 40 -9.574 9.953 -1.585 1.00 3.42 O ATOM 647 OD2 ASP A 40 -11.184 8.916 -0.441 1.00 3.58 O ATOM 0 H ASP A 40 -7.092 7.082 0.939 1.00 0.49 H new ATOM 0 HA ASP A 40 -9.276 6.544 -0.867 1.00 0.57 H new ATOM 0 HB2 ASP A 40 -9.352 8.131 1.062 1.00 0.68 H new ATOM 0 HB3 ASP A 40 -8.101 9.100 0.311 1.00 0.68 H new ATOM 652 N VAL A 41 -6.738 8.399 -1.904 1.00 0.51 N ATOM 653 CA VAL A 41 -6.066 9.021 -3.030 1.00 0.56 C ATOM 654 C VAL A 41 -4.588 8.669 -2.973 1.00 0.49 C ATOM 655 O VAL A 41 -4.066 8.350 -1.908 1.00 0.41 O ATOM 656 CB VAL A 41 -6.299 10.541 -3.013 1.00 0.81 C ATOM 657 CG1 VAL A 41 -6.097 11.139 -1.614 1.00 0.90 C ATOM 658 CG2 VAL A 41 -5.417 11.274 -4.035 1.00 0.96 C ATOM 0 H VAL A 41 -6.321 8.655 -1.009 1.00 0.51 H new ATOM 0 HA VAL A 41 -6.473 8.647 -3.969 1.00 0.56 H new ATOM 0 HB VAL A 41 -7.340 10.689 -3.299 1.00 0.81 H new ATOM 0 HG11 VAL A 41 -6.272 12.214 -1.649 1.00 0.90 H new ATOM 0 HG12 VAL A 41 -6.798 10.680 -0.917 1.00 0.90 H new ATOM 0 HG13 VAL A 41 -5.077 10.948 -1.280 1.00 0.90 H new ATOM 0 HG21 VAL A 41 -5.617 12.344 -3.986 1.00 0.96 H new ATOM 0 HG22 VAL A 41 -4.367 11.090 -3.808 1.00 0.96 H new ATOM 0 HG23 VAL A 41 -5.641 10.908 -5.037 1.00 0.96 H new ATOM 668 N CYS A 42 -3.937 8.717 -4.138 1.00 0.58 N ATOM 669 CA CYS A 42 -2.525 8.416 -4.319 1.00 0.58 C ATOM 670 C CYS A 42 -1.681 9.087 -3.227 1.00 0.52 C ATOM 671 O CYS A 42 -1.608 10.316 -3.191 1.00 0.59 O ATOM 672 CB CYS A 42 -2.056 8.912 -5.697 1.00 0.73 C ATOM 673 SG CYS A 42 -0.963 7.851 -6.686 1.00 0.95 S ATOM 0 H CYS A 42 -4.400 8.976 -5.009 1.00 0.58 H new ATOM 0 HA CYS A 42 -2.396 7.336 -4.252 1.00 0.58 H new ATOM 0 HB2 CYS A 42 -2.945 9.117 -6.294 1.00 0.73 H new ATOM 0 HB3 CYS A 42 -1.546 9.864 -5.549 1.00 0.73 H new ATOM 678 N PRO A 43 -1.024 8.324 -2.345 1.00 0.47 N ATOM 679 CA PRO A 43 0.018 8.865 -1.503 1.00 0.56 C ATOM 680 C PRO A 43 1.235 9.151 -2.384 1.00 0.65 C ATOM 681 O PRO A 43 1.539 8.386 -3.300 1.00 0.71 O ATOM 682 CB PRO A 43 0.283 7.809 -0.436 1.00 0.61 C ATOM 683 CG PRO A 43 -0.301 6.500 -0.976 1.00 0.55 C ATOM 684 CD PRO A 43 -1.219 6.906 -2.125 1.00 0.48 C ATOM 0 HA PRO A 43 -0.247 9.803 -1.014 1.00 0.56 H new ATOM 0 HB2 PRO A 43 1.351 7.709 -0.244 1.00 0.61 H new ATOM 0 HB3 PRO A 43 -0.186 8.084 0.509 1.00 0.61 H new ATOM 0 HG2 PRO A 43 0.488 5.832 -1.321 1.00 0.55 H new ATOM 0 HG3 PRO A 43 -0.853 5.968 -0.202 1.00 0.55 H new ATOM 0 HD2 PRO A 43 -0.982 6.340 -3.026 1.00 0.48 H new ATOM 0 HD3 PRO A 43 -2.260 6.694 -1.880 1.00 0.48 H new ATOM 692 N LYS A 44 1.904 10.280 -2.143 1.00 0.87 N ATOM 693 CA LYS A 44 2.883 10.831 -3.065 1.00 0.98 C ATOM 694 C LYS A 44 4.295 10.509 -2.577 1.00 0.96 C ATOM 695 O LYS A 44 4.613 10.712 -1.408 1.00 1.04 O ATOM 696 CB LYS A 44 2.617 12.331 -3.235 1.00 1.23 C ATOM 697 CG LYS A 44 3.493 12.955 -4.331 1.00 1.61 C ATOM 698 CD LYS A 44 4.704 13.656 -3.709 1.00 3.42 C ATOM 699 CE LYS A 44 5.738 14.010 -4.784 1.00 4.81 C ATOM 700 NZ LYS A 44 7.043 14.326 -4.173 1.00 6.69 N ATOM 0 H LYS A 44 1.777 10.836 -1.297 1.00 0.87 H new ATOM 0 HA LYS A 44 2.793 10.376 -4.051 1.00 0.98 H new ATOM 0 HB2 LYS A 44 1.566 12.486 -3.480 1.00 1.23 H new ATOM 0 HB3 LYS A 44 2.803 12.841 -2.290 1.00 1.23 H new ATOM 0 HG2 LYS A 44 3.828 12.182 -5.023 1.00 1.61 H new ATOM 0 HG3 LYS A 44 2.908 13.670 -4.910 1.00 1.61 H new ATOM 0 HD2 LYS A 44 4.382 14.562 -3.195 1.00 3.42 H new ATOM 0 HD3 LYS A 44 5.159 13.009 -2.959 1.00 3.42 H new ATOM 0 HE2 LYS A 44 5.848 13.176 -5.477 1.00 4.81 H new ATOM 0 HE3 LYS A 44 5.387 14.863 -5.365 1.00 4.81 H new ATOM 0 HZ1 LYS A 44 7.704 14.644 -4.910 1.00 6.69 H new ATOM 0 HZ2 LYS A 44 6.922 15.080 -3.467 1.00 6.69 H new ATOM 0 HZ3 LYS A 44 7.424 13.476 -3.710 1.00 6.69 H new ATOM 714 N SER A 45 5.152 10.004 -3.469 1.00 0.94 N ATOM 715 CA SER A 45 6.475 9.536 -3.095 1.00 0.95 C ATOM 716 C SER A 45 7.398 10.692 -2.684 1.00 0.93 C ATOM 717 O SER A 45 7.353 11.773 -3.284 1.00 0.92 O ATOM 718 CB SER A 45 7.099 8.768 -4.265 1.00 0.98 C ATOM 719 OG SER A 45 6.195 7.864 -4.880 1.00 1.33 O ATOM 0 H SER A 45 4.943 9.912 -4.463 1.00 0.94 H new ATOM 0 HA SER A 45 6.363 8.879 -2.233 1.00 0.95 H new ATOM 0 HB2 SER A 45 7.456 9.479 -5.010 1.00 0.98 H new ATOM 0 HB3 SER A 45 7.969 8.217 -3.908 1.00 0.98 H new ATOM 0 HG SER A 45 6.169 7.029 -4.368 1.00 1.33 H new ATOM 725 N SER A 46 8.280 10.442 -1.711 1.00 1.05 N ATOM 726 CA SER A 46 9.440 11.285 -1.464 1.00 0.90 C ATOM 727 C SER A 46 10.682 10.592 -2.022 1.00 0.84 C ATOM 728 O SER A 46 10.587 9.548 -2.669 1.00 1.00 O ATOM 729 CB SER A 46 9.589 11.571 0.031 1.00 0.96 C ATOM 730 OG SER A 46 10.096 10.428 0.690 1.00 0.94 O ATOM 0 H SER A 46 8.204 9.648 -1.076 1.00 1.05 H new ATOM 0 HA SER A 46 9.312 12.244 -1.966 1.00 0.90 H new ATOM 0 HB2 SER A 46 10.259 12.417 0.184 1.00 0.96 H new ATOM 0 HB3 SER A 46 8.624 11.848 0.455 1.00 0.96 H new ATOM 0 HG SER A 46 9.655 9.626 0.340 1.00 0.94 H new ATOM 736 N LEU A 47 11.840 11.227 -1.831 1.00 0.96 N ATOM 737 CA LEU A 47 13.030 10.833 -2.561 1.00 1.35 C ATOM 738 C LEU A 47 13.532 9.567 -1.898 1.00 1.47 C ATOM 739 O LEU A 47 13.934 8.613 -2.554 1.00 1.84 O ATOM 740 CB LEU A 47 14.028 12.002 -2.558 1.00 1.59 C ATOM 741 CG LEU A 47 15.509 11.652 -2.784 1.00 2.09 C ATOM 742 CD1 LEU A 47 16.184 10.926 -1.629 1.00 2.27 C ATOM 743 CD2 LEU A 47 15.683 10.913 -4.128 1.00 2.46 C ATOM 0 H LEU A 47 11.971 12.005 -1.185 1.00 0.96 H new ATOM 0 HA LEU A 47 12.851 10.614 -3.614 1.00 1.35 H new ATOM 0 HB2 LEU A 47 13.725 12.709 -3.330 1.00 1.59 H new ATOM 0 HB3 LEU A 47 13.943 12.518 -1.602 1.00 1.59 H new ATOM 0 HG LEU A 47 16.040 12.603 -2.830 1.00 2.09 H new ATOM 0 HD11 LEU A 47 17.224 10.724 -1.885 1.00 2.27 H new ATOM 0 HD12 LEU A 47 16.144 11.548 -0.735 1.00 2.27 H new ATOM 0 HD13 LEU A 47 15.668 9.985 -1.439 1.00 2.27 H new ATOM 0 HD21 LEU A 47 16.735 10.671 -4.276 1.00 2.46 H new ATOM 0 HD22 LEU A 47 15.097 9.994 -4.116 1.00 2.46 H new ATOM 0 HD23 LEU A 47 15.339 11.552 -4.942 1.00 2.46 H new ATOM 755 N LEU A 48 13.539 9.614 -0.567 1.00 1.41 N ATOM 756 CA LEU A 48 14.121 8.594 0.271 1.00 1.78 C ATOM 757 C LEU A 48 13.071 7.540 0.625 1.00 1.37 C ATOM 758 O LEU A 48 13.406 6.363 0.769 1.00 1.53 O ATOM 759 CB LEU A 48 14.787 9.244 1.494 1.00 2.34 C ATOM 760 CG LEU A 48 13.854 10.099 2.375 1.00 2.06 C ATOM 761 CD1 LEU A 48 14.101 9.760 3.849 1.00 2.77 C ATOM 762 CD2 LEU A 48 14.082 11.602 2.155 1.00 2.36 C ATOM 0 H LEU A 48 13.128 10.384 -0.039 1.00 1.41 H new ATOM 0 HA LEU A 48 14.909 8.065 -0.265 1.00 1.78 H new ATOM 0 HB2 LEU A 48 15.222 8.458 2.111 1.00 2.34 H new ATOM 0 HB3 LEU A 48 15.609 9.871 1.149 1.00 2.34 H new ATOM 0 HG LEU A 48 12.825 9.871 2.097 1.00 2.06 H new ATOM 0 HD11 LEU A 48 13.443 10.362 4.476 1.00 2.77 H new ATOM 0 HD12 LEU A 48 13.896 8.703 4.019 1.00 2.77 H new ATOM 0 HD13 LEU A 48 15.139 9.973 4.102 1.00 2.77 H new ATOM 0 HD21 LEU A 48 13.406 12.170 2.794 1.00 2.36 H new ATOM 0 HD22 LEU A 48 15.113 11.854 2.404 1.00 2.36 H new ATOM 0 HD23 LEU A 48 13.889 11.850 1.111 1.00 2.36 H new ATOM 774 N ILE A 49 11.802 7.952 0.743 1.00 0.95 N ATOM 775 CA ILE A 49 10.705 7.099 1.178 1.00 0.71 C ATOM 776 C ILE A 49 9.648 7.060 0.081 1.00 0.56 C ATOM 777 O ILE A 49 9.160 8.108 -0.357 1.00 0.89 O ATOM 778 CB ILE A 49 10.161 7.614 2.514 1.00 1.26 C ATOM 779 CG1 ILE A 49 11.149 7.251 3.630 1.00 1.77 C ATOM 780 CG2 ILE A 49 8.782 7.022 2.805 1.00 1.29 C ATOM 781 CD1 ILE A 49 10.895 8.093 4.880 1.00 2.34 C ATOM 0 H ILE A 49 11.511 8.907 0.533 1.00 0.95 H new ATOM 0 HA ILE A 49 11.042 6.076 1.345 1.00 0.71 H new ATOM 0 HB ILE A 49 10.051 8.697 2.463 1.00 1.26 H new ATOM 0 HG12 ILE A 49 11.055 6.193 3.874 1.00 1.77 H new ATOM 0 HG13 ILE A 49 12.170 7.408 3.282 1.00 1.77 H new ATOM 0 HG21 ILE A 49 8.417 7.402 3.759 1.00 1.29 H new ATOM 0 HG22 ILE A 49 8.090 7.305 2.012 1.00 1.29 H new ATOM 0 HG23 ILE A 49 8.855 5.935 2.852 1.00 1.29 H new ATOM 0 HD11 ILE A 49 11.608 7.816 5.656 1.00 2.34 H new ATOM 0 HD12 ILE A 49 11.014 9.149 4.638 1.00 2.34 H new ATOM 0 HD13 ILE A 49 9.881 7.915 5.239 1.00 2.34 H new ATOM 793 N LYS A 50 9.312 5.850 -0.371 1.00 0.52 N ATOM 794 CA LYS A 50 8.595 5.653 -1.607 1.00 0.75 C ATOM 795 C LYS A 50 7.241 5.020 -1.301 1.00 0.71 C ATOM 796 O LYS A 50 7.137 3.840 -0.989 1.00 0.66 O ATOM 797 CB LYS A 50 9.479 4.850 -2.579 1.00 0.95 C ATOM 798 CG LYS A 50 8.698 4.094 -3.669 1.00 1.14 C ATOM 799 CD LYS A 50 9.307 4.303 -5.067 1.00 1.94 C ATOM 800 CE LYS A 50 8.918 5.665 -5.677 1.00 3.50 C ATOM 801 NZ LYS A 50 7.501 5.723 -6.114 1.00 4.59 N ATOM 0 H LYS A 50 9.536 4.984 0.120 1.00 0.52 H new ATOM 0 HA LYS A 50 8.378 6.596 -2.109 1.00 0.75 H new ATOM 0 HB2 LYS A 50 10.182 5.531 -3.059 1.00 0.95 H new ATOM 0 HB3 LYS A 50 10.068 4.133 -2.008 1.00 0.95 H new ATOM 0 HG2 LYS A 50 8.687 3.030 -3.434 1.00 1.14 H new ATOM 0 HG3 LYS A 50 7.661 4.431 -3.671 1.00 1.14 H new ATOM 0 HD2 LYS A 50 10.393 4.233 -5.002 1.00 1.94 H new ATOM 0 HD3 LYS A 50 8.975 3.503 -5.729 1.00 1.94 H new ATOM 0 HE2 LYS A 50 9.098 6.450 -4.943 1.00 3.50 H new ATOM 0 HE3 LYS A 50 9.564 5.872 -6.530 1.00 3.50 H new ATOM 0 HZ1 LYS A 50 7.106 6.659 -5.889 1.00 4.59 H new ATOM 0 HZ2 LYS A 50 7.447 5.562 -7.140 1.00 4.59 H new ATOM 0 HZ3 LYS A 50 6.955 4.989 -5.619 1.00 4.59 H new ATOM 815 N TYR A 51 6.195 5.786 -1.596 1.00 1.21 N ATOM 816 CA TYR A 51 4.893 5.234 -1.908 1.00 0.98 C ATOM 817 C TYR A 51 4.820 4.816 -3.375 1.00 0.99 C ATOM 818 O TYR A 51 5.468 5.413 -4.242 1.00 1.24 O ATOM 819 CB TYR A 51 3.839 6.294 -1.654 1.00 1.05 C ATOM 820 CG TYR A 51 3.656 6.631 -0.198 1.00 1.06 C ATOM 821 CD1 TYR A 51 2.878 5.785 0.606 1.00 2.12 C ATOM 822 CD2 TYR A 51 4.244 7.784 0.348 1.00 2.02 C ATOM 823 CE1 TYR A 51 2.648 6.115 1.950 1.00 2.20 C ATOM 824 CE2 TYR A 51 4.047 8.094 1.703 1.00 2.02 C ATOM 825 CZ TYR A 51 3.248 7.259 2.503 1.00 1.21 C ATOM 826 OH TYR A 51 3.055 7.551 3.820 1.00 1.33 O ATOM 0 H TYR A 51 6.232 6.805 -1.624 1.00 1.21 H new ATOM 0 HA TYR A 51 4.724 4.359 -1.281 1.00 0.98 H new ATOM 0 HB2 TYR A 51 4.110 7.200 -2.196 1.00 1.05 H new ATOM 0 HB3 TYR A 51 2.887 5.952 -2.061 1.00 1.05 H new ATOM 0 HD1 TYR A 51 2.457 4.881 0.191 1.00 2.12 H new ATOM 0 HD2 TYR A 51 4.846 8.430 -0.273 1.00 2.02 H new ATOM 0 HE1 TYR A 51 2.011 5.491 2.559 1.00 2.20 H new ATOM 0 HE2 TYR A 51 4.508 8.972 2.130 1.00 2.02 H new ATOM 0 HH TYR A 51 3.538 8.373 4.047 1.00 1.33 H new ATOM 836 N MET A 52 4.057 3.748 -3.628 1.00 0.77 N ATOM 837 CA MET A 52 3.555 3.389 -4.943 1.00 0.77 C ATOM 838 C MET A 52 2.066 3.080 -4.831 1.00 0.60 C ATOM 839 O MET A 52 1.671 2.320 -3.948 1.00 0.79 O ATOM 840 CB MET A 52 4.326 2.190 -5.519 1.00 1.00 C ATOM 841 CG MET A 52 4.948 2.608 -6.852 1.00 2.04 C ATOM 842 SD MET A 52 3.738 2.965 -8.149 1.00 3.65 S ATOM 843 CE MET A 52 3.294 1.278 -8.622 1.00 3.66 C ATOM 0 H MET A 52 3.768 3.096 -2.899 1.00 0.77 H new ATOM 0 HA MET A 52 3.702 4.224 -5.629 1.00 0.77 H new ATOM 0 HB2 MET A 52 5.101 1.869 -4.823 1.00 1.00 H new ATOM 0 HB3 MET A 52 3.656 1.343 -5.663 1.00 1.00 H new ATOM 0 HG2 MET A 52 5.565 3.492 -6.692 1.00 2.04 H new ATOM 0 HG3 MET A 52 5.611 1.814 -7.196 1.00 2.04 H new ATOM 0 HE1 MET A 52 2.591 1.307 -9.454 1.00 3.66 H new ATOM 0 HE2 MET A 52 4.191 0.737 -8.923 1.00 3.66 H new ATOM 0 HE3 MET A 52 2.832 0.772 -7.774 1.00 3.66 H new ATOM 853 N CYS A 53 1.256 3.692 -5.699 1.00 0.73 N ATOM 854 CA CYS A 53 -0.191 3.521 -5.720 1.00 0.58 C ATOM 855 C CYS A 53 -0.527 2.512 -6.811 1.00 0.59 C ATOM 856 O CYS A 53 0.268 2.278 -7.720 1.00 0.66 O ATOM 857 CB CYS A 53 -0.912 4.837 -6.058 1.00 0.51 C ATOM 858 SG CYS A 53 -0.144 6.369 -5.470 1.00 0.74 S ATOM 0 H CYS A 53 1.598 4.330 -6.417 1.00 0.73 H new ATOM 0 HA CYS A 53 -0.516 3.189 -4.734 1.00 0.58 H new ATOM 0 HB2 CYS A 53 -1.010 4.901 -7.142 1.00 0.51 H new ATOM 0 HB3 CYS A 53 -1.921 4.785 -5.649 1.00 0.51 H new ATOM 863 N CYS A 54 -1.733 1.976 -6.761 1.00 0.61 N ATOM 864 CA CYS A 54 -2.281 1.001 -7.688 1.00 0.63 C ATOM 865 C CYS A 54 -3.808 1.021 -7.510 1.00 0.64 C ATOM 866 O CYS A 54 -4.280 1.405 -6.440 1.00 0.57 O ATOM 867 CB CYS A 54 -1.544 -0.398 -7.582 1.00 0.70 C ATOM 868 SG CYS A 54 -1.290 -1.400 -6.056 1.00 0.70 S ATOM 0 H CYS A 54 -2.397 2.225 -6.028 1.00 0.61 H new ATOM 0 HA CYS A 54 -2.089 1.253 -8.731 1.00 0.63 H new ATOM 0 HB2 CYS A 54 -2.067 -1.055 -8.277 1.00 0.70 H new ATOM 0 HB3 CYS A 54 -0.547 -0.232 -7.990 1.00 0.70 H new ATOM 873 N ASN A 55 -4.515 0.250 -8.347 1.00 0.68 N ATOM 874 CA ASN A 55 -5.871 -0.234 -7.993 1.00 0.62 C ATOM 875 C ASN A 55 -6.271 -1.614 -8.578 1.00 0.67 C ATOM 876 O ASN A 55 -6.995 -1.749 -9.591 1.00 0.68 O ATOM 877 CB ASN A 55 -6.843 0.841 -8.404 1.00 0.57 C ATOM 878 CG ASN A 55 -6.498 1.258 -9.829 1.00 0.67 C ATOM 879 OD1 ASN A 55 -5.689 2.154 -10.043 1.00 1.78 O ATOM 880 ND2 ASN A 55 -7.015 0.540 -10.814 1.00 1.46 N ATOM 0 H ASN A 55 -4.183 -0.053 -9.263 1.00 0.68 H new ATOM 0 HA ASN A 55 -5.885 -0.416 -6.918 1.00 0.62 H new ATOM 0 HB2 ASN A 55 -7.867 0.471 -8.351 1.00 0.57 H new ATOM 0 HB3 ASN A 55 -6.777 1.694 -7.729 1.00 0.57 H new ATOM 0 HD21 ASN A 55 -6.742 0.727 -11.779 1.00 1.46 H new ATOM 0 HD22 ASN A 55 -7.686 -0.200 -10.608 1.00 1.46 H new ATOM 887 N THR A 56 -5.903 -2.656 -7.824 1.00 0.71 N ATOM 888 CA THR A 56 -6.046 -4.091 -8.133 1.00 0.75 C ATOM 889 C THR A 56 -5.979 -5.054 -6.916 1.00 0.75 C ATOM 890 O THR A 56 -5.329 -4.766 -5.910 1.00 0.73 O ATOM 891 CB THR A 56 -4.966 -4.466 -9.161 1.00 0.82 C ATOM 892 OG1 THR A 56 -3.786 -3.725 -8.918 1.00 0.85 O ATOM 893 CG2 THR A 56 -5.421 -4.118 -10.574 1.00 0.84 C ATOM 0 H THR A 56 -5.465 -2.512 -6.914 1.00 0.71 H new ATOM 0 HA THR A 56 -7.056 -4.222 -8.522 1.00 0.75 H new ATOM 0 HB THR A 56 -4.787 -5.537 -9.068 1.00 0.82 H new ATOM 0 HG1 THR A 56 -3.692 -3.566 -7.956 1.00 0.85 H new ATOM 0 HG21 THR A 56 -4.642 -4.392 -11.285 1.00 0.84 H new ATOM 0 HG22 THR A 56 -6.334 -4.666 -10.808 1.00 0.84 H new ATOM 0 HG23 THR A 56 -5.613 -3.047 -10.641 1.00 0.84 H new ATOM 901 N ASN A 57 -6.664 -6.213 -7.016 1.00 0.80 N ATOM 902 CA ASN A 57 -6.762 -7.239 -5.969 1.00 0.86 C ATOM 903 C ASN A 57 -5.370 -7.690 -5.538 1.00 0.93 C ATOM 904 O ASN A 57 -4.700 -8.375 -6.305 1.00 1.04 O ATOM 905 CB ASN A 57 -7.554 -8.470 -6.468 1.00 1.02 C ATOM 906 CG ASN A 57 -7.798 -9.510 -5.368 1.00 2.12 C ATOM 907 OD1 ASN A 57 -7.400 -9.340 -4.221 1.00 3.34 O ATOM 908 ND2 ASN A 57 -8.503 -10.594 -5.682 1.00 2.75 N ATOM 0 H ASN A 57 -7.180 -6.464 -7.859 1.00 0.80 H new ATOM 0 HA ASN A 57 -7.287 -6.797 -5.123 1.00 0.86 H new ATOM 0 HB2 ASN A 57 -8.513 -8.141 -6.868 1.00 1.02 H new ATOM 0 HB3 ASN A 57 -7.010 -8.938 -7.288 1.00 1.02 H new ATOM 0 HD21 ASN A 57 -8.715 -11.289 -4.967 1.00 2.75 H new ATOM 0 HD22 ASN A 57 -8.831 -10.730 -6.638 1.00 2.75 H new ATOM 915 N LYS A 58 -4.950 -7.332 -4.321 1.00 0.92 N ATOM 916 CA LYS A 58 -3.684 -7.805 -3.770 1.00 0.98 C ATOM 917 C LYS A 58 -2.498 -7.409 -4.661 1.00 1.00 C ATOM 918 O LYS A 58 -1.555 -8.178 -4.827 1.00 1.09 O ATOM 919 CB LYS A 58 -3.765 -9.321 -3.502 1.00 1.04 C ATOM 920 CG LYS A 58 -4.730 -9.613 -2.349 1.00 1.16 C ATOM 921 CD LYS A 58 -5.122 -11.096 -2.339 1.00 1.14 C ATOM 922 CE LYS A 58 -5.675 -11.512 -0.967 1.00 1.61 C ATOM 923 NZ LYS A 58 -4.601 -11.948 -0.050 1.00 2.29 N ATOM 0 H LYS A 58 -5.472 -6.714 -3.700 1.00 0.92 H new ATOM 0 HA LYS A 58 -3.504 -7.315 -2.813 1.00 0.98 H new ATOM 0 HB2 LYS A 58 -4.098 -9.838 -4.402 1.00 1.04 H new ATOM 0 HB3 LYS A 58 -2.774 -9.707 -3.261 1.00 1.04 H new ATOM 0 HG2 LYS A 58 -4.263 -9.348 -1.400 1.00 1.16 H new ATOM 0 HG3 LYS A 58 -5.623 -8.995 -2.449 1.00 1.16 H new ATOM 0 HD2 LYS A 58 -5.871 -11.283 -3.108 1.00 1.14 H new ATOM 0 HD3 LYS A 58 -4.253 -11.707 -2.585 1.00 1.14 H new ATOM 0 HE2 LYS A 58 -6.214 -10.675 -0.523 1.00 1.61 H new ATOM 0 HE3 LYS A 58 -6.394 -12.321 -1.095 1.00 1.61 H new ATOM 0 HZ1 LYS A 58 -5.019 -12.268 0.847 1.00 2.29 H new ATOM 0 HZ2 LYS A 58 -4.070 -12.730 -0.484 1.00 2.29 H new ATOM 0 HZ3 LYS A 58 -3.957 -11.152 0.133 1.00 2.29 H new ATOM 937 N CYS A 59 -2.516 -6.172 -5.172 1.00 0.97 N ATOM 938 CA CYS A 59 -1.316 -5.516 -5.698 1.00 1.07 C ATOM 939 C CYS A 59 -0.495 -4.906 -4.558 1.00 1.17 C ATOM 940 O CYS A 59 0.707 -4.672 -4.707 1.00 1.75 O ATOM 941 CB CYS A 59 -1.695 -4.465 -6.746 1.00 1.08 C ATOM 942 SG CYS A 59 -2.602 -3.026 -6.126 1.00 1.36 S ATOM 0 H CYS A 59 -3.359 -5.601 -5.232 1.00 0.97 H new ATOM 0 HA CYS A 59 -0.693 -6.263 -6.190 1.00 1.07 H new ATOM 0 HB2 CYS A 59 -0.783 -4.115 -7.229 1.00 1.08 H new ATOM 0 HB3 CYS A 59 -2.298 -4.947 -7.515 1.00 1.08 H new ATOM 947 N ASN A 60 -1.130 -4.675 -3.406 1.00 0.92 N ATOM 948 CA ASN A 60 -0.468 -4.404 -2.142 1.00 1.10 C ATOM 949 C ASN A 60 -0.457 -5.702 -1.332 1.00 1.66 C ATOM 950 O ASN A 60 -1.523 -6.096 -0.859 1.00 3.07 O ATOM 951 CB ASN A 60 -1.224 -3.301 -1.400 1.00 1.33 C ATOM 952 CG ASN A 60 -0.797 -3.234 0.054 1.00 1.48 C ATOM 953 OD1 ASN A 60 0.361 -3.474 0.378 1.00 2.55 O ATOM 954 ND2 ASN A 60 -1.735 -2.947 0.949 1.00 1.50 N ATOM 0 H ASN A 60 -2.147 -4.673 -3.332 1.00 0.92 H new ATOM 0 HA ASN A 60 0.556 -4.064 -2.299 1.00 1.10 H new ATOM 0 HB2 ASN A 60 -1.039 -2.341 -1.882 1.00 1.33 H new ATOM 0 HB3 ASN A 60 -2.296 -3.486 -1.460 1.00 1.33 H new ATOM 0 HD21 ASN A 60 -1.502 -2.921 1.942 1.00 1.50 H new ATOM 0 HD22 ASN A 60 -2.689 -2.752 0.644 1.00 1.50 H new