USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 318 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 32 GLN : amide:sc= -0.364 K(o=-0.22,f=-1.1) USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= 0.148 USER MOD Set 2.1: A 19 LYS NZ :NH3+ -134:sc= -0.465! (180deg=-2.51!) USER MOD Set 2.2: A 22 TYR OH : rot -80:sc= -0.332 USER MOD Single : A 1 CYS N :NH3+ -144:sc= 0.923 (180deg=-1.45!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.107) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= -0.603! (180deg=-0.603!) USER MOD Single : A 11 ASN : amide:sc= -3.12! C(o=-3.1!,f=-4!) USER MOD Single : A 18 MET CE :methyl 132:sc= -4.5! (180deg=-6.36!) USER MOD Single : A 25 TYR OH : rot -101:sc= 0.798 USER MOD Single : A 26 ASN : amide:sc= -0.0652 K(o=-0.065,f=-0.73) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 28 GLN : amide:sc= -2.36 K(o=-2.4,f=-6.2!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.301 USER MOD Single : A 36 THR OG1 : rot -170:sc= -1.43 USER MOD Single : A 40 LYS NZ :NH3+ -135:sc= -2.29! (180deg=-4.62!) USER MOD Single : A 41 LYS NZ :NH3+ -169:sc= -0.0156 (180deg=-0.175) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.219 -0.244 0.207 1.00 0.00 N ATOM 2 CA CYS A 1 2.691 -0.636 -1.142 1.00 0.00 C ATOM 3 C CYS A 1 1.526 -1.100 -2.015 1.00 0.00 C ATOM 4 O CYS A 1 1.076 -2.228 -1.953 1.00 0.00 O ATOM 5 CB CYS A 1 3.713 -1.752 -1.072 1.00 0.00 C ATOM 6 SG CYS A 1 4.211 -2.506 -2.640 1.00 0.00 S ATOM 0 H1 CYS A 1 2.775 0.566 0.548 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.214 0.021 0.160 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.336 -1.044 0.862 1.00 0.00 H new ATOM 0 HA CYS A 1 3.154 0.248 -1.581 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.607 -1.363 -0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.314 -2.537 -0.430 1.00 0.00 H new ATOM 13 N ALA A 2 1.059 -0.182 -2.805 1.00 0.00 N ATOM 14 CA ALA A 2 -0.067 -0.416 -3.746 1.00 0.00 C ATOM 15 C ALA A 2 0.499 0.110 -5.064 1.00 0.00 C ATOM 16 O ALA A 2 1.563 0.703 -5.060 1.00 0.00 O ATOM 17 CB ALA A 2 -1.288 0.394 -3.307 1.00 0.00 C ATOM 0 H ALA A 2 1.430 0.767 -2.838 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.399 -1.453 -3.804 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.110 0.218 -4.001 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.587 0.087 -2.305 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.038 1.455 -3.302 1.00 0.00 H new ATOM 23 N LYS A 3 -0.203 -0.100 -6.138 1.00 0.00 N ATOM 24 CA LYS A 3 0.305 0.384 -7.453 1.00 0.00 C ATOM 25 C LYS A 3 -0.739 1.133 -8.269 1.00 0.00 C ATOM 26 O LYS A 3 -1.909 0.788 -8.258 1.00 0.00 O ATOM 27 CB LYS A 3 0.812 -0.837 -8.232 1.00 0.00 C ATOM 28 CG LYS A 3 -0.314 -1.893 -8.318 1.00 0.00 C ATOM 29 CD LYS A 3 0.243 -3.166 -8.957 1.00 0.00 C ATOM 30 CE LYS A 3 -0.836 -4.245 -8.836 1.00 0.00 C ATOM 31 NZ LYS A 3 -0.351 -5.531 -9.419 1.00 0.00 N ATOM 0 H LYS A 3 -1.101 -0.582 -6.166 1.00 0.00 H new ATOM 0 HA LYS A 3 1.103 1.104 -7.268 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.125 -0.540 -9.233 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.686 -1.261 -7.738 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.703 -2.110 -7.323 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.146 -1.509 -8.908 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.497 -2.992 -10.003 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.158 -3.480 -8.455 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.099 -4.389 -7.788 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.741 -3.923 -9.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.093 -6.254 -9.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.122 -5.392 -10.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.500 -5.844 -8.910 1.00 0.00 H new ATOM 45 N LYS A 4 -0.241 2.138 -8.946 1.00 0.00 N ATOM 46 CA LYS A 4 -1.081 3.001 -9.816 1.00 0.00 C ATOM 47 C LYS A 4 -2.134 2.140 -10.578 1.00 0.00 C ATOM 48 O LYS A 4 -1.739 1.226 -11.280 1.00 0.00 O ATOM 49 CB LYS A 4 -0.170 3.749 -10.836 1.00 0.00 C ATOM 50 CG LYS A 4 0.788 2.801 -11.607 1.00 0.00 C ATOM 51 CD LYS A 4 1.450 3.606 -12.755 1.00 0.00 C ATOM 52 CE LYS A 4 2.569 2.771 -13.396 1.00 0.00 C ATOM 53 NZ LYS A 4 2.037 1.495 -13.980 1.00 0.00 N ATOM 0 H LYS A 4 0.745 2.399 -8.927 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.608 3.727 -9.197 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.797 4.282 -11.551 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.418 4.499 -10.307 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.548 2.402 -10.936 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.238 1.950 -12.008 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.704 3.868 -13.505 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.856 4.541 -12.369 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.058 3.354 -14.177 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.327 2.541 -12.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.793 1.013 -14.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.700 0.877 -13.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.249 1.710 -14.624 1.00 0.00 H new ATOM 67 N ARG A 5 -3.398 2.451 -10.430 1.00 0.00 N ATOM 68 CA ARG A 5 -4.581 1.752 -11.073 1.00 0.00 C ATOM 69 C ARG A 5 -5.632 1.685 -9.955 1.00 0.00 C ATOM 70 O ARG A 5 -6.800 1.946 -10.159 1.00 0.00 O ATOM 71 CB ARG A 5 -4.298 0.271 -11.512 1.00 0.00 C ATOM 72 CG ARG A 5 -5.464 -0.267 -12.375 1.00 0.00 C ATOM 73 CD ARG A 5 -5.283 0.222 -13.837 1.00 0.00 C ATOM 74 NE ARG A 5 -6.438 -0.285 -14.640 1.00 0.00 N ATOM 75 CZ ARG A 5 -6.258 -1.265 -15.473 1.00 0.00 C ATOM 76 NH1 ARG A 5 -6.177 -2.450 -14.950 1.00 0.00 N ATOM 77 NH2 ARG A 5 -6.168 -0.998 -16.743 1.00 0.00 N ATOM 0 H ARG A 5 -3.688 3.229 -9.838 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.866 2.295 -11.974 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.367 0.224 -12.077 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.169 -0.358 -10.631 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.484 -1.356 -12.343 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.417 0.081 -11.978 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.243 1.311 -13.872 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.343 -0.145 -14.248 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.361 0.136 -14.534 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.255 -2.568 -13.940 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.036 -3.263 -15.549 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.239 -0.034 -17.068 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.027 -1.753 -17.414 1.00 0.00 H new ATOM 91 N ASN A 6 -5.146 1.328 -8.801 1.00 0.00 N ATOM 92 CA ASN A 6 -5.990 1.203 -7.570 1.00 0.00 C ATOM 93 C ASN A 6 -5.378 2.365 -6.829 1.00 0.00 C ATOM 94 O ASN A 6 -4.183 2.573 -6.932 1.00 0.00 O ATOM 95 CB ASN A 6 -5.699 -0.136 -6.867 1.00 0.00 C ATOM 96 CG ASN A 6 -6.934 -0.585 -6.090 1.00 0.00 C ATOM 97 OD1 ASN A 6 -7.802 -1.243 -6.624 1.00 0.00 O ATOM 98 ND2 ASN A 6 -7.072 -0.260 -4.844 1.00 0.00 N ATOM 0 H ASN A 6 -4.161 1.108 -8.651 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.074 1.217 -7.688 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.425 -0.892 -7.602 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.851 -0.027 -6.191 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.900 -0.557 -4.328 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.352 0.293 -4.378 1.00 0.00 H new ATOM 105 N TRP A 7 -6.163 3.103 -6.100 1.00 0.00 N ATOM 106 CA TRP A 7 -5.554 4.241 -5.392 1.00 0.00 C ATOM 107 C TRP A 7 -5.356 3.961 -3.915 1.00 0.00 C ATOM 108 O TRP A 7 -5.688 2.909 -3.405 1.00 0.00 O ATOM 109 CB TRP A 7 -6.466 5.487 -5.621 1.00 0.00 C ATOM 110 CG TRP A 7 -7.832 5.452 -4.985 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.111 5.073 -3.718 1.00 0.00 C ATOM 112 CD2 TRP A 7 -9.019 5.865 -5.521 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.368 5.224 -3.425 1.00 0.00 N ATOM 114 CE2 TRP A 7 -9.933 5.699 -4.495 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.441 6.353 -6.749 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.256 6.015 -4.672 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.783 6.674 -6.946 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.697 6.505 -5.904 1.00 0.00 C ATOM 0 H TRP A 7 -7.166 2.970 -5.970 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.556 4.424 -5.791 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.940 6.366 -5.249 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.594 5.622 -6.695 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.374 4.689 -3.028 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.820 5.013 -2.535 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.730 6.484 -7.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -11.956 5.885 -3.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -11.115 7.052 -7.902 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.738 6.752 -6.049 1.00 0.00 H new ATOM 129 N CYS A 8 -4.811 4.983 -3.327 1.00 0.00 N ATOM 130 CA CYS A 8 -4.478 5.049 -1.869 1.00 0.00 C ATOM 131 C CYS A 8 -5.269 6.174 -1.175 1.00 0.00 C ATOM 132 O CYS A 8 -5.285 6.306 0.032 1.00 0.00 O ATOM 133 CB CYS A 8 -2.991 5.307 -1.769 1.00 0.00 C ATOM 134 SG CYS A 8 -2.317 6.286 -3.136 1.00 0.00 S ATOM 0 H CYS A 8 -4.565 5.835 -3.830 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.747 4.117 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.785 5.822 -0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.469 4.351 -1.729 1.00 0.00 H new ATOM 139 N GLY A 9 -5.912 7.002 -1.951 1.00 0.00 N ATOM 140 CA GLY A 9 -6.704 8.125 -1.366 1.00 0.00 C ATOM 141 C GLY A 9 -5.698 9.237 -0.968 1.00 0.00 C ATOM 142 O GLY A 9 -5.596 10.250 -1.637 1.00 0.00 O ATOM 0 H GLY A 9 -5.924 6.950 -2.970 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.428 8.502 -2.088 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.267 7.786 -0.496 1.00 0.00 H new ATOM 146 N LYS A 10 -4.953 9.033 0.101 1.00 0.00 N ATOM 147 CA LYS A 10 -3.964 10.094 0.523 1.00 0.00 C ATOM 148 C LYS A 10 -2.525 9.654 0.488 1.00 0.00 C ATOM 149 O LYS A 10 -1.690 10.269 1.128 1.00 0.00 O ATOM 150 CB LYS A 10 -4.283 10.605 1.971 1.00 0.00 C ATOM 151 CG LYS A 10 -3.844 9.548 3.024 1.00 0.00 C ATOM 152 CD LYS A 10 -3.232 10.207 4.268 1.00 0.00 C ATOM 153 CE LYS A 10 -4.344 10.572 5.236 1.00 0.00 C ATOM 154 NZ LYS A 10 -4.936 9.294 5.728 1.00 0.00 N ATOM 0 H LYS A 10 -4.983 8.200 0.688 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.080 10.888 -0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.766 11.547 2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.351 10.803 2.067 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.705 8.947 3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.118 8.869 2.577 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.527 9.527 4.745 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.673 11.099 3.984 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.954 11.160 6.066 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.100 11.181 4.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.705 9.502 6.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.314 8.754 4.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.203 8.734 6.207 1.00 0.00 H new ATOM 168 N ASN A 11 -2.323 8.603 -0.256 1.00 0.00 N ATOM 169 CA ASN A 11 -0.982 7.973 -0.474 1.00 0.00 C ATOM 170 C ASN A 11 -0.783 6.733 0.396 1.00 0.00 C ATOM 171 O ASN A 11 -0.238 5.743 -0.047 1.00 0.00 O ATOM 172 CB ASN A 11 0.170 8.976 -0.152 1.00 0.00 C ATOM 173 CG ASN A 11 1.494 8.567 -0.766 1.00 0.00 C ATOM 174 OD1 ASN A 11 2.449 9.304 -0.659 1.00 0.00 O ATOM 175 ND2 ASN A 11 1.621 7.446 -1.417 1.00 0.00 N ATOM 0 H ASN A 11 -3.077 8.126 -0.751 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.951 7.686 -1.525 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.104 9.966 -0.517 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.285 9.055 0.929 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.519 7.196 -1.831 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.823 6.818 -1.513 1.00 0.00 H new ATOM 182 N GLU A 12 -1.256 6.888 1.606 1.00 0.00 N ATOM 183 CA GLU A 12 -1.193 5.837 2.698 1.00 0.00 C ATOM 184 C GLU A 12 -0.481 4.473 2.499 1.00 0.00 C ATOM 185 O GLU A 12 0.572 4.231 3.054 1.00 0.00 O ATOM 186 CB GLU A 12 -2.624 5.436 3.191 1.00 0.00 C ATOM 187 CG GLU A 12 -3.440 6.639 3.671 1.00 0.00 C ATOM 188 CD GLU A 12 -4.675 6.237 4.506 1.00 0.00 C ATOM 189 OE1 GLU A 12 -4.728 5.119 4.978 1.00 0.00 O ATOM 190 OE2 GLU A 12 -5.508 7.125 4.631 1.00 0.00 O ATOM 0 H GLU A 12 -1.712 7.749 1.908 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.558 6.403 3.380 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.158 4.940 2.380 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.536 4.714 4.003 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.801 7.289 4.268 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.766 7.218 2.807 1.00 0.00 H new ATOM 197 N ASP A 13 -1.085 3.637 1.707 1.00 0.00 N ATOM 198 CA ASP A 13 -0.582 2.256 1.396 1.00 0.00 C ATOM 199 C ASP A 13 0.121 2.113 0.049 1.00 0.00 C ATOM 200 O ASP A 13 0.200 1.016 -0.482 1.00 0.00 O ATOM 201 CB ASP A 13 -1.799 1.297 1.418 1.00 0.00 C ATOM 202 CG ASP A 13 -2.749 1.721 0.267 1.00 0.00 C ATOM 203 OD1 ASP A 13 -3.135 2.881 0.274 1.00 0.00 O ATOM 204 OD2 ASP A 13 -3.036 0.869 -0.556 1.00 0.00 O ATOM 0 H ASP A 13 -1.959 3.863 1.232 1.00 0.00 H new ATOM 0 HA ASP A 13 0.169 2.021 2.150 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.476 0.264 1.287 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.312 1.351 2.378 1.00 0.00 H new ATOM 209 N CYS A 14 0.645 3.171 -0.490 1.00 0.00 N ATOM 210 CA CYS A 14 1.313 3.000 -1.810 1.00 0.00 C ATOM 211 C CYS A 14 2.719 2.424 -1.699 1.00 0.00 C ATOM 212 O CYS A 14 3.282 2.276 -0.627 1.00 0.00 O ATOM 213 CB CYS A 14 1.315 4.368 -2.498 1.00 0.00 C ATOM 214 SG CYS A 14 1.344 4.218 -4.297 1.00 0.00 S ATOM 0 H CYS A 14 0.645 4.112 -0.097 1.00 0.00 H new ATOM 0 HA CYS A 14 0.761 2.269 -2.401 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.430 4.928 -2.195 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.183 4.939 -2.167 1.00 0.00 H new ATOM 219 N CYS A 15 3.212 2.068 -2.859 1.00 0.00 N ATOM 220 CA CYS A 15 4.573 1.483 -3.022 1.00 0.00 C ATOM 221 C CYS A 15 5.413 2.548 -3.718 1.00 0.00 C ATOM 222 O CYS A 15 5.441 2.631 -4.931 1.00 0.00 O ATOM 223 CB CYS A 15 4.476 0.203 -3.887 1.00 0.00 C ATOM 224 SG CYS A 15 5.535 -1.180 -3.392 1.00 0.00 S ATOM 0 H CYS A 15 2.700 2.165 -3.736 1.00 0.00 H new ATOM 0 HA CYS A 15 5.020 1.205 -2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.441 -0.138 -3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.716 0.467 -4.917 1.00 0.00 H new ATOM 229 N CYS A 16 6.039 3.344 -2.897 1.00 0.00 N ATOM 230 CA CYS A 16 6.918 4.451 -3.390 1.00 0.00 C ATOM 231 C CYS A 16 7.788 4.090 -4.616 1.00 0.00 C ATOM 232 O CYS A 16 8.134 2.949 -4.835 1.00 0.00 O ATOM 233 CB CYS A 16 7.826 4.910 -2.232 1.00 0.00 C ATOM 234 SG CYS A 16 8.929 3.759 -1.377 1.00 0.00 S ATOM 0 H CYS A 16 5.979 3.275 -1.881 1.00 0.00 H new ATOM 0 HA CYS A 16 6.253 5.246 -3.729 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.449 5.716 -2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.175 5.346 -1.474 1.00 0.00 H new ATOM 239 N PRO A 17 8.132 5.086 -5.397 1.00 0.00 N ATOM 240 CA PRO A 17 7.863 6.532 -5.177 1.00 0.00 C ATOM 241 C PRO A 17 6.573 6.900 -5.879 1.00 0.00 C ATOM 242 O PRO A 17 6.469 7.008 -7.078 1.00 0.00 O ATOM 243 CB PRO A 17 9.111 7.175 -5.704 1.00 0.00 C ATOM 244 CG PRO A 17 9.286 6.412 -7.043 1.00 0.00 C ATOM 245 CD PRO A 17 8.891 4.949 -6.677 1.00 0.00 C ATOM 0 HA PRO A 17 7.691 6.853 -4.149 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.992 8.248 -5.852 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.961 7.038 -5.036 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.644 6.818 -7.824 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.311 6.472 -7.409 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.279 4.494 -7.456 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.771 4.318 -6.553 1.00 0.00 H new ATOM 253 N MET A 18 5.572 7.088 -5.081 1.00 0.00 N ATOM 254 CA MET A 18 4.250 7.436 -5.625 1.00 0.00 C ATOM 255 C MET A 18 3.434 8.061 -4.538 1.00 0.00 C ATOM 256 O MET A 18 3.508 7.632 -3.399 1.00 0.00 O ATOM 257 CB MET A 18 3.740 6.135 -6.113 1.00 0.00 C ATOM 258 CG MET A 18 2.368 6.150 -6.694 1.00 0.00 C ATOM 259 SD MET A 18 2.183 4.946 -8.029 1.00 0.00 S ATOM 260 CE MET A 18 3.048 3.646 -7.118 1.00 0.00 C ATOM 0 H MET A 18 5.617 7.014 -4.065 1.00 0.00 H new ATOM 0 HA MET A 18 4.241 8.170 -6.431 1.00 0.00 H new ATOM 0 HB2 MET A 18 4.429 5.757 -6.868 1.00 0.00 H new ATOM 0 HB3 MET A 18 3.755 5.427 -5.284 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.641 5.937 -5.911 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.146 7.148 -7.073 1.00 0.00 H new ATOM 0 HE1 MET A 18 2.469 2.723 -7.163 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.029 3.481 -7.563 1.00 0.00 H new ATOM 0 HE3 MET A 18 3.167 3.949 -6.078 1.00 0.00 H new ATOM 270 N LYS A 19 2.687 9.046 -4.938 1.00 0.00 N ATOM 271 CA LYS A 19 1.819 9.755 -3.944 1.00 0.00 C ATOM 272 C LYS A 19 0.409 9.648 -4.503 1.00 0.00 C ATOM 273 O LYS A 19 0.286 9.540 -5.710 1.00 0.00 O ATOM 274 CB LYS A 19 2.306 11.211 -3.866 1.00 0.00 C ATOM 275 CG LYS A 19 1.804 12.000 -2.600 1.00 0.00 C ATOM 276 CD LYS A 19 0.329 12.379 -2.758 1.00 0.00 C ATOM 277 CE LYS A 19 -0.222 13.301 -1.676 1.00 0.00 C ATOM 278 NZ LYS A 19 -1.631 13.581 -2.090 1.00 0.00 N ATOM 0 H LYS A 19 2.634 9.393 -5.896 1.00 0.00 H new ATOM 0 HA LYS A 19 1.851 9.340 -2.936 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.396 11.217 -3.874 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.978 11.739 -4.761 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.935 11.389 -1.707 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.404 12.899 -2.462 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.196 12.861 -3.727 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.265 11.465 -2.772 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.185 12.826 -0.696 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.359 14.220 -1.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.823 14.599 -2.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.767 13.287 -3.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.284 13.052 -1.478 1.00 0.00 H new ATOM 292 N CYS A 20 -0.633 9.668 -3.703 1.00 0.00 N ATOM 293 CA CYS A 20 -1.955 9.569 -4.363 1.00 0.00 C ATOM 294 C CYS A 20 -2.238 10.939 -4.999 1.00 0.00 C ATOM 295 O CYS A 20 -1.964 11.974 -4.407 1.00 0.00 O ATOM 296 CB CYS A 20 -2.969 9.204 -3.301 1.00 0.00 C ATOM 297 SG CYS A 20 -3.765 7.615 -3.604 1.00 0.00 S ATOM 0 H CYS A 20 -0.624 9.744 -2.686 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.996 8.808 -5.142 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.476 9.178 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.731 9.982 -3.251 1.00 0.00 H new ATOM 302 N ILE A 21 -2.781 10.858 -6.186 1.00 0.00 N ATOM 303 CA ILE A 21 -3.149 12.050 -7.021 1.00 0.00 C ATOM 304 C ILE A 21 -4.647 12.227 -6.925 1.00 0.00 C ATOM 305 O ILE A 21 -5.310 11.340 -6.443 1.00 0.00 O ATOM 306 CB ILE A 21 -2.775 11.786 -8.469 1.00 0.00 C ATOM 307 CG1 ILE A 21 -1.350 11.418 -8.605 1.00 0.00 C ATOM 308 CG2 ILE A 21 -3.047 12.945 -9.409 1.00 0.00 C ATOM 309 CD1 ILE A 21 -0.319 12.463 -8.194 1.00 0.00 C ATOM 0 H ILE A 21 -2.996 9.968 -6.635 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.626 12.940 -6.672 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.422 10.958 -8.759 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.175 10.520 -8.013 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.167 11.154 -9.647 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.750 12.670 -10.421 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.111 13.183 -9.395 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.476 13.816 -9.088 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.684 12.063 -8.344 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.447 13.359 -8.801 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.455 12.715 -7.142 1.00 0.00 H new ATOM 321 N TYR A 22 -5.124 13.342 -7.397 1.00 0.00 N ATOM 322 CA TYR A 22 -6.582 13.649 -7.352 1.00 0.00 C ATOM 323 C TYR A 22 -7.087 13.982 -8.762 1.00 0.00 C ATOM 324 O TYR A 22 -7.906 13.252 -9.288 1.00 0.00 O ATOM 325 CB TYR A 22 -6.683 14.808 -6.321 1.00 0.00 C ATOM 326 CG TYR A 22 -6.022 14.237 -5.061 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.693 13.460 -4.143 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.680 14.449 -4.890 1.00 0.00 C ATOM 329 CE1 TYR A 22 -6.025 12.895 -3.074 1.00 0.00 C ATOM 330 CE2 TYR A 22 -4.019 13.894 -3.839 1.00 0.00 C ATOM 331 CZ TYR A 22 -4.664 13.107 -2.910 1.00 0.00 C ATOM 332 OH TYR A 22 -3.961 12.529 -1.863 1.00 0.00 O ATOM 0 H TYR A 22 -4.552 14.072 -7.822 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.220 12.822 -7.040 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.168 15.702 -6.673 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.720 15.089 -6.136 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.753 13.291 -4.260 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.141 15.063 -5.597 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.564 12.286 -2.363 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.960 14.075 -3.730 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.105 13.050 -1.045 1.00 0.00 H new ATOM 342 N ALA A 23 -6.552 15.062 -9.286 1.00 0.00 N ATOM 343 CA ALA A 23 -6.824 15.661 -10.638 1.00 0.00 C ATOM 344 C ALA A 23 -7.129 17.128 -10.314 1.00 0.00 C ATOM 345 O ALA A 23 -6.303 17.762 -9.691 1.00 0.00 O ATOM 346 CB ALA A 23 -8.056 14.995 -11.344 1.00 0.00 C ATOM 0 H ALA A 23 -5.863 15.607 -8.768 1.00 0.00 H new ATOM 0 HA ALA A 23 -5.989 15.522 -11.324 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.213 15.461 -12.317 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.867 13.930 -11.478 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.945 15.131 -10.729 1.00 0.00 H new ATOM 352 N TRP A 24 -8.267 17.618 -10.723 1.00 0.00 N ATOM 353 CA TRP A 24 -8.645 19.038 -10.447 1.00 0.00 C ATOM 354 C TRP A 24 -9.743 18.997 -9.361 1.00 0.00 C ATOM 355 O TRP A 24 -9.820 19.870 -8.519 1.00 0.00 O ATOM 356 CB TRP A 24 -9.173 19.692 -11.769 1.00 0.00 C ATOM 357 CG TRP A 24 -10.565 19.131 -12.052 1.00 0.00 C ATOM 358 CD1 TRP A 24 -10.963 18.078 -12.834 1.00 0.00 C ATOM 359 CD2 TRP A 24 -11.706 19.600 -11.467 1.00 0.00 C ATOM 360 NE1 TRP A 24 -12.257 17.891 -12.748 1.00 0.00 N ATOM 361 CE2 TRP A 24 -12.738 18.796 -11.925 1.00 0.00 C ATOM 362 CE3 TRP A 24 -11.939 20.638 -10.573 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -14.028 19.048 -11.462 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -13.222 20.882 -10.119 1.00 0.00 C ATOM 365 CH2 TRP A 24 -14.272 20.086 -10.563 1.00 0.00 C ATOM 0 H TRP A 24 -8.964 17.087 -11.246 1.00 0.00 H new ATOM 0 HA TRP A 24 -7.799 19.632 -10.101 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -9.213 20.777 -11.668 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -8.499 19.474 -12.597 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -10.298 17.481 -13.441 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -12.795 17.172 -13.233 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -11.119 21.253 -10.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -14.848 18.433 -11.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -13.408 21.687 -9.423 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.276 20.271 -10.212 1.00 0.00 H new ATOM 376 N TYR A 25 -10.562 17.973 -9.426 1.00 0.00 N ATOM 377 CA TYR A 25 -11.672 17.811 -8.435 1.00 0.00 C ATOM 378 C TYR A 25 -10.986 17.325 -7.144 1.00 0.00 C ATOM 379 O TYR A 25 -9.814 16.999 -7.169 1.00 0.00 O ATOM 380 CB TYR A 25 -12.688 16.733 -8.935 1.00 0.00 C ATOM 381 CG TYR A 25 -12.013 15.343 -8.967 1.00 0.00 C ATOM 382 CD1 TYR A 25 -11.789 14.630 -7.799 1.00 0.00 C ATOM 383 CD2 TYR A 25 -11.596 14.796 -10.160 1.00 0.00 C ATOM 384 CE1 TYR A 25 -11.160 13.406 -7.824 1.00 0.00 C ATOM 385 CE2 TYR A 25 -10.967 13.571 -10.180 1.00 0.00 C ATOM 386 CZ TYR A 25 -10.744 12.871 -9.018 1.00 0.00 C ATOM 387 OH TYR A 25 -10.097 11.657 -9.058 1.00 0.00 O ATOM 0 H TYR A 25 -10.507 17.237 -10.130 1.00 0.00 H new ATOM 0 HA TYR A 25 -12.227 18.737 -8.286 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -13.557 16.709 -8.278 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -13.048 16.995 -9.930 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -12.113 15.042 -6.855 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.763 15.330 -11.084 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.994 12.866 -6.904 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.644 13.154 -11.123 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.132 11.803 -9.151 1.00 0.00 H new ATOM 397 N ASN A 26 -11.694 17.270 -6.046 1.00 0.00 N ATOM 398 CA ASN A 26 -11.028 16.795 -4.794 1.00 0.00 C ATOM 399 C ASN A 26 -11.905 15.860 -3.938 1.00 0.00 C ATOM 400 O ASN A 26 -12.666 16.295 -3.094 1.00 0.00 O ATOM 401 CB ASN A 26 -10.603 18.033 -4.005 1.00 0.00 C ATOM 402 CG ASN A 26 -9.579 17.577 -2.965 1.00 0.00 C ATOM 403 OD1 ASN A 26 -9.908 16.938 -1.992 1.00 0.00 O ATOM 404 ND2 ASN A 26 -8.321 17.865 -3.124 1.00 0.00 N ATOM 0 H ASN A 26 -12.678 17.525 -5.960 1.00 0.00 H new ATOM 0 HA ASN A 26 -10.167 16.186 -5.068 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -10.170 18.782 -4.668 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -11.464 18.495 -3.521 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.636 17.553 -2.436 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.020 18.403 -3.937 1.00 0.00 H new ATOM 411 N GLN A 27 -11.778 14.588 -4.216 1.00 0.00 N ATOM 412 CA GLN A 27 -12.551 13.546 -3.468 1.00 0.00 C ATOM 413 C GLN A 27 -11.664 12.342 -3.143 1.00 0.00 C ATOM 414 O GLN A 27 -11.383 12.053 -1.998 1.00 0.00 O ATOM 415 CB GLN A 27 -13.760 13.031 -4.291 1.00 0.00 C ATOM 416 CG GLN A 27 -14.906 14.060 -4.289 1.00 0.00 C ATOM 417 CD GLN A 27 -16.173 13.335 -4.756 1.00 0.00 C ATOM 418 OE1 GLN A 27 -16.619 12.390 -4.142 1.00 0.00 O ATOM 419 NE2 GLN A 27 -16.798 13.716 -5.826 1.00 0.00 N ATOM 0 H GLN A 27 -11.162 14.220 -4.941 1.00 0.00 H new ATOM 0 HA GLN A 27 -12.905 14.020 -2.552 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.448 12.830 -5.316 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.113 12.087 -3.875 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -15.047 14.476 -3.291 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -14.674 14.894 -4.952 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -16.449 14.508 -6.366 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -17.639 13.224 -6.128 1.00 0.00 H new ATOM 428 N GLN A 28 -11.237 11.671 -4.181 1.00 0.00 N ATOM 429 CA GLN A 28 -10.371 10.470 -4.003 1.00 0.00 C ATOM 430 C GLN A 28 -8.970 10.639 -4.541 1.00 0.00 C ATOM 431 O GLN A 28 -8.668 11.618 -5.194 1.00 0.00 O ATOM 432 CB GLN A 28 -11.110 9.303 -4.678 1.00 0.00 C ATOM 433 CG GLN A 28 -12.352 8.972 -3.808 1.00 0.00 C ATOM 434 CD GLN A 28 -11.910 8.207 -2.554 1.00 0.00 C ATOM 435 OE1 GLN A 28 -10.799 8.313 -2.078 1.00 0.00 O ATOM 436 NE2 GLN A 28 -12.757 7.413 -1.978 1.00 0.00 N ATOM 0 H GLN A 28 -11.453 11.906 -5.150 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.216 10.286 -2.940 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -11.412 9.574 -5.690 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.458 8.434 -4.762 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.866 9.891 -3.524 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -13.061 8.374 -4.380 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.697 7.307 -2.359 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.483 6.894 -1.143 1.00 0.00 H new ATOM 445 N GLY A 29 -8.180 9.639 -4.248 1.00 0.00 N ATOM 446 CA GLY A 29 -6.747 9.639 -4.675 1.00 0.00 C ATOM 447 C GLY A 29 -6.383 8.761 -5.876 1.00 0.00 C ATOM 448 O GLY A 29 -7.230 8.442 -6.683 1.00 0.00 O ATOM 0 H GLY A 29 -8.469 8.812 -3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.462 10.665 -4.906 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.140 9.323 -3.827 1.00 0.00 H new ATOM 452 N SER A 30 -5.121 8.399 -5.954 1.00 0.00 N ATOM 453 CA SER A 30 -4.565 7.533 -7.057 1.00 0.00 C ATOM 454 C SER A 30 -3.041 7.511 -7.096 1.00 0.00 C ATOM 455 O SER A 30 -2.428 8.470 -7.524 1.00 0.00 O ATOM 456 CB SER A 30 -5.086 8.023 -8.442 1.00 0.00 C ATOM 457 OG SER A 30 -4.257 7.443 -9.456 1.00 0.00 O ATOM 0 H SER A 30 -4.421 8.681 -5.268 1.00 0.00 H new ATOM 0 HA SER A 30 -4.909 6.521 -6.845 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.126 7.728 -8.584 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.053 9.111 -8.499 1.00 0.00 H new ATOM 0 HG SER A 30 -4.566 7.736 -10.339 1.00 0.00 H new ATOM 463 N CYS A 31 -2.491 6.416 -6.648 1.00 0.00 N ATOM 464 CA CYS A 31 -1.024 6.197 -6.609 1.00 0.00 C ATOM 465 C CYS A 31 -0.357 6.664 -7.905 1.00 0.00 C ATOM 466 O CYS A 31 -0.403 5.904 -8.851 1.00 0.00 O ATOM 467 CB CYS A 31 -0.743 4.685 -6.416 1.00 0.00 C ATOM 468 SG CYS A 31 -0.605 3.964 -4.766 1.00 0.00 S ATOM 0 H CYS A 31 -3.031 5.628 -6.291 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.613 6.775 -5.781 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.535 4.145 -6.934 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.188 4.465 -6.939 1.00 0.00 H new ATOM 473 N GLN A 32 0.208 7.841 -7.985 1.00 0.00 N ATOM 474 CA GLN A 32 0.856 8.230 -9.265 1.00 0.00 C ATOM 475 C GLN A 32 2.247 8.636 -8.866 1.00 0.00 C ATOM 476 O GLN A 32 2.508 9.120 -7.771 1.00 0.00 O ATOM 477 CB GLN A 32 0.105 9.359 -9.831 1.00 0.00 C ATOM 478 CG GLN A 32 0.446 9.741 -11.256 1.00 0.00 C ATOM 479 CD GLN A 32 0.161 8.538 -12.153 1.00 0.00 C ATOM 480 OE1 GLN A 32 1.037 7.756 -12.463 1.00 0.00 O ATOM 481 NE2 GLN A 32 -1.053 8.346 -12.581 1.00 0.00 N ATOM 0 H GLN A 32 0.247 8.533 -7.237 1.00 0.00 H new ATOM 0 HA GLN A 32 0.878 7.442 -10.017 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.958 9.121 -9.785 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.265 10.230 -9.195 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.147 10.600 -11.572 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.494 10.032 -11.331 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.793 8.999 -12.324 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.264 7.543 -13.173 1.00 0.00 H new ATOM 490 N THR A 33 3.121 8.460 -9.801 1.00 0.00 N ATOM 491 CA THR A 33 4.513 8.801 -9.505 1.00 0.00 C ATOM 492 C THR A 33 4.861 10.267 -9.547 1.00 0.00 C ATOM 493 O THR A 33 5.780 10.690 -10.225 1.00 0.00 O ATOM 494 CB THR A 33 5.410 8.052 -10.506 1.00 0.00 C ATOM 495 OG1 THR A 33 4.566 7.281 -11.348 1.00 0.00 O ATOM 496 CG2 THR A 33 6.179 7.075 -9.751 1.00 0.00 C ATOM 0 H THR A 33 2.933 8.102 -10.737 1.00 0.00 H new ATOM 0 HA THR A 33 4.675 8.504 -8.469 1.00 0.00 H new ATOM 0 HB THR A 33 6.034 8.752 -11.061 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.112 6.793 -11.999 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.829 6.522 -10.428 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.785 7.588 -9.004 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.500 6.382 -9.254 1.00 0.00 H new ATOM 504 N THR A 34 4.118 11.046 -8.823 1.00 0.00 N ATOM 505 CA THR A 34 4.458 12.478 -8.844 1.00 0.00 C ATOM 506 C THR A 34 4.119 13.137 -7.553 1.00 0.00 C ATOM 507 O THR A 34 3.508 12.511 -6.713 1.00 0.00 O ATOM 508 CB THR A 34 3.746 13.126 -10.066 1.00 0.00 C ATOM 509 OG1 THR A 34 3.988 14.526 -9.976 1.00 0.00 O ATOM 510 CG2 THR A 34 2.266 12.962 -9.932 1.00 0.00 C ATOM 0 H THR A 34 3.326 10.767 -8.244 1.00 0.00 H new ATOM 0 HA THR A 34 5.534 12.611 -8.957 1.00 0.00 H new ATOM 0 HB THR A 34 4.103 12.675 -10.992 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.558 14.981 -10.730 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.770 13.417 -10.790 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.020 11.901 -9.891 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.927 13.448 -9.017 1.00 0.00 H new ATOM 518 N ILE A 35 4.563 14.366 -7.486 1.00 0.00 N ATOM 519 CA ILE A 35 4.416 15.311 -6.344 1.00 0.00 C ATOM 520 C ILE A 35 5.304 14.776 -5.195 1.00 0.00 C ATOM 521 O ILE A 35 6.002 15.520 -4.545 1.00 0.00 O ATOM 522 CB ILE A 35 2.879 15.405 -6.000 1.00 0.00 C ATOM 523 CG1 ILE A 35 2.567 16.892 -5.617 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.522 14.513 -4.811 1.00 0.00 C ATOM 525 CD1 ILE A 35 1.043 17.106 -5.452 1.00 0.00 C ATOM 0 H ILE A 35 5.073 14.786 -8.263 1.00 0.00 H new ATOM 0 HA ILE A 35 4.749 16.327 -6.558 1.00 0.00 H new ATOM 0 HB ILE A 35 2.298 15.077 -6.862 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.078 17.149 -4.689 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.952 17.560 -6.388 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.456 14.599 -4.598 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.762 13.477 -5.049 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.093 14.826 -3.937 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.848 18.145 -5.186 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.539 16.871 -6.389 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.667 16.453 -4.664 1.00 0.00 H new ATOM 537 N THR A 36 5.254 13.498 -4.932 1.00 0.00 N ATOM 538 CA THR A 36 6.083 12.871 -3.852 1.00 0.00 C ATOM 539 C THR A 36 6.466 11.491 -4.427 1.00 0.00 C ATOM 540 O THR A 36 6.728 10.543 -3.715 1.00 0.00 O ATOM 541 CB THR A 36 5.224 12.730 -2.556 1.00 0.00 C ATOM 542 OG1 THR A 36 4.506 13.951 -2.429 1.00 0.00 O ATOM 543 CG2 THR A 36 6.097 12.739 -1.309 1.00 0.00 C ATOM 0 H THR A 36 4.657 12.841 -5.434 1.00 0.00 H new ATOM 0 HA THR A 36 6.963 13.454 -3.581 1.00 0.00 H new ATOM 0 HB THR A 36 4.633 11.817 -2.631 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.070 13.985 -1.552 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.468 12.639 -0.424 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.800 11.907 -1.351 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.649 13.678 -1.258 1.00 0.00 H new ATOM 551 N GLY A 37 6.490 11.428 -5.737 1.00 0.00 N ATOM 552 CA GLY A 37 6.831 10.168 -6.461 1.00 0.00 C ATOM 553 C GLY A 37 8.131 10.268 -7.219 1.00 0.00 C ATOM 554 O GLY A 37 8.327 9.636 -8.238 1.00 0.00 O ATOM 0 H GLY A 37 6.282 12.219 -6.347 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.894 9.348 -5.746 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.027 9.924 -7.156 1.00 0.00 H new ATOM 558 N LEU A 38 8.979 11.087 -6.675 1.00 0.00 N ATOM 559 CA LEU A 38 10.317 11.296 -7.293 1.00 0.00 C ATOM 560 C LEU A 38 11.290 11.609 -6.161 1.00 0.00 C ATOM 561 O LEU A 38 12.147 10.817 -5.827 1.00 0.00 O ATOM 562 CB LEU A 38 10.155 12.446 -8.320 1.00 0.00 C ATOM 563 CG LEU A 38 11.482 12.846 -9.091 1.00 0.00 C ATOM 564 CD1 LEU A 38 12.603 13.413 -8.185 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.059 11.622 -9.842 1.00 0.00 C ATOM 0 H LEU A 38 8.805 11.624 -5.826 1.00 0.00 H new ATOM 0 HA LEU A 38 10.710 10.429 -7.825 1.00 0.00 H new ATOM 0 HB2 LEU A 38 9.401 12.156 -9.052 1.00 0.00 H new ATOM 0 HB3 LEU A 38 9.775 13.326 -7.801 1.00 0.00 H new ATOM 0 HG LEU A 38 11.178 13.638 -9.776 1.00 0.00 H new ATOM 0 HD11 LEU A 38 13.473 13.660 -8.794 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.245 14.311 -7.682 1.00 0.00 H new ATOM 0 HD13 LEU A 38 12.881 12.667 -7.440 1.00 0.00 H new ATOM 0 HD21 LEU A 38 12.969 11.913 -10.366 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.288 10.832 -9.127 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.326 11.258 -10.562 1.00 0.00 H new ATOM 577 N PHE A 39 11.136 12.763 -5.567 1.00 0.00 N ATOM 578 CA PHE A 39 12.039 13.176 -4.441 1.00 0.00 C ATOM 579 C PHE A 39 11.292 12.803 -3.163 1.00 0.00 C ATOM 580 O PHE A 39 11.029 13.597 -2.279 1.00 0.00 O ATOM 581 CB PHE A 39 12.300 14.717 -4.514 1.00 0.00 C ATOM 582 CG PHE A 39 10.976 15.505 -4.592 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.283 15.622 -5.785 1.00 0.00 C ATOM 584 CD2 PHE A 39 10.454 16.100 -3.458 1.00 0.00 C ATOM 585 CE1 PHE A 39 9.094 16.317 -5.840 1.00 0.00 C ATOM 586 CE2 PHE A 39 9.266 16.793 -3.514 1.00 0.00 C ATOM 587 CZ PHE A 39 8.586 16.903 -4.704 1.00 0.00 C ATOM 0 H PHE A 39 10.419 13.446 -5.812 1.00 0.00 H new ATOM 0 HA PHE A 39 13.012 12.686 -4.484 1.00 0.00 H new ATOM 0 HB2 PHE A 39 12.864 15.035 -3.637 1.00 0.00 H new ATOM 0 HB3 PHE A 39 12.913 14.944 -5.386 1.00 0.00 H new ATOM 0 HD1 PHE A 39 10.678 15.165 -6.680 1.00 0.00 H new ATOM 0 HD2 PHE A 39 10.983 16.020 -2.520 1.00 0.00 H new ATOM 0 HE1 PHE A 39 8.561 16.401 -6.775 1.00 0.00 H new ATOM 0 HE2 PHE A 39 8.867 17.251 -2.621 1.00 0.00 H new ATOM 0 HZ PHE A 39 7.655 17.448 -4.747 1.00 0.00 H new ATOM 597 N LYS A 40 10.995 11.535 -3.138 1.00 0.00 N ATOM 598 CA LYS A 40 10.256 10.948 -1.991 1.00 0.00 C ATOM 599 C LYS A 40 11.203 10.701 -0.815 1.00 0.00 C ATOM 600 O LYS A 40 12.408 10.778 -0.954 1.00 0.00 O ATOM 601 CB LYS A 40 9.601 9.608 -2.474 1.00 0.00 C ATOM 602 CG LYS A 40 10.627 8.420 -2.697 1.00 0.00 C ATOM 603 CD LYS A 40 11.706 8.684 -3.783 1.00 0.00 C ATOM 604 CE LYS A 40 12.569 7.403 -4.029 1.00 0.00 C ATOM 605 NZ LYS A 40 13.315 6.969 -2.809 1.00 0.00 N ATOM 0 H LYS A 40 11.237 10.872 -3.875 1.00 0.00 H new ATOM 0 HA LYS A 40 9.483 11.635 -1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.857 9.296 -1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.070 9.793 -3.408 1.00 0.00 H new ATOM 0 HG2 LYS A 40 11.127 8.209 -1.752 1.00 0.00 H new ATOM 0 HG3 LYS A 40 10.069 7.524 -2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.226 8.989 -4.713 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.349 9.507 -3.471 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.922 6.592 -4.362 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.278 7.596 -4.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 14.295 6.734 -3.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 13.316 7.739 -2.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.854 6.131 -2.400 1.00 0.00 H new ATOM 619 N LYS A 41 10.619 10.406 0.316 1.00 0.00 N ATOM 620 CA LYS A 41 11.422 10.135 1.551 1.00 0.00 C ATOM 621 C LYS A 41 11.264 8.632 1.848 1.00 0.00 C ATOM 622 O LYS A 41 11.276 8.193 2.979 1.00 0.00 O ATOM 623 CB LYS A 41 10.868 11.008 2.729 1.00 0.00 C ATOM 624 CG LYS A 41 12.019 11.798 3.405 1.00 0.00 C ATOM 625 CD LYS A 41 12.549 12.915 2.450 1.00 0.00 C ATOM 626 CE LYS A 41 13.804 13.599 3.054 1.00 0.00 C ATOM 627 NZ LYS A 41 13.505 14.156 4.414 1.00 0.00 N ATOM 0 H LYS A 41 9.609 10.340 0.441 1.00 0.00 H new ATOM 0 HA LYS A 41 12.475 10.387 1.424 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.115 11.701 2.354 1.00 0.00 H new ATOM 0 HB3 LYS A 41 10.376 10.370 3.463 1.00 0.00 H new ATOM 0 HG2 LYS A 41 11.665 12.244 4.335 1.00 0.00 H new ATOM 0 HG3 LYS A 41 12.831 11.119 3.666 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.794 12.485 1.479 1.00 0.00 H new ATOM 0 HD3 LYS A 41 11.769 13.657 2.282 1.00 0.00 H new ATOM 0 HE2 LYS A 41 14.619 12.878 3.122 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.140 14.399 2.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.290 14.765 4.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 12.628 14.714 4.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.389 13.375 5.091 1.00 0.00 H new ATOM 641 N CYS A 42 11.115 7.929 0.763 1.00 0.00 N ATOM 642 CA CYS A 42 10.947 6.452 0.703 1.00 0.00 C ATOM 643 C CYS A 42 11.886 6.161 -0.493 1.00 0.00 C ATOM 644 O CYS A 42 11.436 5.681 -1.516 1.00 0.00 O ATOM 645 CB CYS A 42 9.444 6.121 0.409 1.00 0.00 C ATOM 646 SG CYS A 42 8.834 4.418 0.530 1.00 0.00 S ATOM 647 OXT CYS A 42 13.059 6.466 -0.349 1.00 0.00 O ATOM 0 H CYS A 42 11.103 8.361 -0.161 1.00 0.00 H new ATOM 0 HA CYS A 42 11.180 5.875 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.843 6.727 1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.230 6.468 -0.602 1.00 0.00 H new