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 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 36 THR OG1 : rot -134:sc= -2.95! USER MOD Set 2.1: A 27 GLN :FLIP amide:sc= 0.0807 F(o=0.1,f=0.74) USER MOD Set 2.2: A 28 GLN :FLIP amide:sc= 0.657 F(o=-0.28,f=0.74) USER MOD Set 3.1: A 11 ASN : amide:sc= 0.656 K(o=1.4,f=-17!) USER MOD Set 3.2: A 40 LYS NZ :NH3+ 161:sc= 0.783 (180deg=-1.06) USER MOD Single : A 1 CYS N :NH3+ -150:sc= 0.66 (180deg=-0.156) USER MOD Single : A 3 LYS NZ :NH3+ -171:sc=-0.00502 (180deg=-0.135) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.149 K(o=-0.15,f=-8.6!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl -112:sc= -0.0665 (180deg=-0.49) USER MOD Single : A 22 TYR OH : rot 24:sc= 0.307 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.905 X(o=-0.9,f=-0.45) USER MOD Single : A 30 SER OG : rot 41:sc= 0.0924 USER MOD Single : A 32 GLN : amide:sc= -0.343 K(o=-0.34,f=-2) USER MOD Single : A 33 THR OG1 : rot -76:sc= 0.142 USER MOD Single : A 34 THR OG1 : rot 62:sc= -0.0493 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.754 -0.823 -0.728 1.00 0.00 N ATOM 2 CA CYS A 1 2.292 -1.034 -2.095 1.00 0.00 C ATOM 3 C CYS A 1 1.191 -1.201 -3.148 1.00 0.00 C ATOM 4 O CYS A 1 0.612 -2.259 -3.302 1.00 0.00 O ATOM 5 CB CYS A 1 3.188 -2.262 -2.160 1.00 0.00 C ATOM 6 SG CYS A 1 3.671 -2.809 -3.817 1.00 0.00 S ATOM 0 H1 CYS A 1 2.418 -0.240 -0.180 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.835 -0.339 -0.787 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.631 -1.742 -0.258 1.00 0.00 H new ATOM 0 HA CYS A 1 2.864 -0.134 -2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.093 -2.057 -1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.677 -3.086 -1.662 1.00 0.00 H new ATOM 13 N ALA A 2 0.910 -0.136 -3.848 1.00 0.00 N ATOM 14 CA ALA A 2 -0.140 -0.186 -4.913 1.00 0.00 C ATOM 15 C ALA A 2 0.606 -0.071 -6.255 1.00 0.00 C ATOM 16 O ALA A 2 1.795 0.159 -6.274 1.00 0.00 O ATOM 17 CB ALA A 2 -1.099 0.989 -4.732 1.00 0.00 C ATOM 0 H ALA A 2 1.362 0.771 -3.730 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.725 -1.105 -4.870 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.865 0.956 -5.506 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.571 0.926 -3.751 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.546 1.925 -4.809 1.00 0.00 H new ATOM 23 N LYS A 3 -0.089 -0.220 -7.346 1.00 0.00 N ATOM 24 CA LYS A 3 0.580 -0.124 -8.690 1.00 0.00 C ATOM 25 C LYS A 3 -0.341 0.749 -9.539 1.00 0.00 C ATOM 26 O LYS A 3 -0.894 0.275 -10.514 1.00 0.00 O ATOM 27 CB LYS A 3 0.735 -1.574 -9.267 1.00 0.00 C ATOM 28 CG LYS A 3 1.681 -1.566 -10.504 1.00 0.00 C ATOM 29 CD LYS A 3 1.835 -3.018 -11.053 1.00 0.00 C ATOM 30 CE LYS A 3 2.891 -3.064 -12.188 1.00 0.00 C ATOM 31 NZ LYS A 3 2.478 -2.180 -13.325 1.00 0.00 N ATOM 0 H LYS A 3 -1.092 -0.404 -7.374 1.00 0.00 H new ATOM 0 HA LYS A 3 1.578 0.314 -8.658 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.134 -2.237 -8.500 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.242 -1.966 -9.550 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.278 -0.914 -11.279 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.656 -1.166 -10.226 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.131 -3.688 -10.246 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.875 -3.375 -11.427 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.860 -2.744 -11.804 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.010 -4.088 -12.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.111 -2.337 -14.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.501 -2.404 -13.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.535 -1.185 -13.029 1.00 0.00 H new ATOM 45 N LYS A 4 -0.442 1.986 -9.107 1.00 0.00 N ATOM 46 CA LYS A 4 -1.295 3.033 -9.765 1.00 0.00 C ATOM 47 C LYS A 4 -2.478 2.346 -10.518 1.00 0.00 C ATOM 48 O LYS A 4 -2.506 2.277 -11.731 1.00 0.00 O ATOM 49 CB LYS A 4 -0.424 3.856 -10.768 1.00 0.00 C ATOM 50 CG LYS A 4 -1.212 5.152 -11.183 1.00 0.00 C ATOM 51 CD LYS A 4 -1.255 5.390 -12.716 1.00 0.00 C ATOM 52 CE LYS A 4 -2.060 4.286 -13.437 1.00 0.00 C ATOM 53 NZ LYS A 4 -2.248 4.643 -14.876 1.00 0.00 N ATOM 0 H LYS A 4 0.057 2.328 -8.285 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.700 3.706 -9.009 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.527 4.124 -10.309 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.195 3.256 -11.649 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.232 5.083 -10.806 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.752 6.016 -10.703 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.703 6.362 -12.922 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.239 5.417 -13.110 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.538 3.333 -13.356 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.030 4.160 -12.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.791 3.894 -15.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.765 5.543 -14.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.319 4.741 -15.333 1.00 0.00 H new ATOM 67 N ARG A 5 -3.431 1.849 -9.773 1.00 0.00 N ATOM 68 CA ARG A 5 -4.629 1.149 -10.383 1.00 0.00 C ATOM 69 C ARG A 5 -5.819 1.332 -9.431 1.00 0.00 C ATOM 70 O ARG A 5 -6.947 1.601 -9.792 1.00 0.00 O ATOM 71 CB ARG A 5 -4.287 -0.376 -10.586 1.00 0.00 C ATOM 72 CG ARG A 5 -4.138 -1.172 -9.252 1.00 0.00 C ATOM 73 CD ARG A 5 -3.759 -2.636 -9.566 1.00 0.00 C ATOM 74 NE ARG A 5 -4.065 -3.478 -8.359 1.00 0.00 N ATOM 75 CZ ARG A 5 -3.147 -4.204 -7.792 1.00 0.00 C ATOM 76 NH1 ARG A 5 -2.796 -5.297 -8.393 1.00 0.00 N ATOM 77 NH2 ARG A 5 -2.642 -3.795 -6.667 1.00 0.00 N ATOM 0 H ARG A 5 -3.441 1.893 -8.754 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.882 1.570 -11.356 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.070 -0.837 -11.188 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.360 -0.458 -11.153 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.373 -0.713 -8.626 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.071 -1.139 -8.690 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.318 -2.995 -10.430 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.701 -2.707 -9.819 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.011 -3.480 -7.977 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.236 -5.558 -9.275 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.080 -5.897 -7.984 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.967 -2.923 -6.249 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.921 -4.346 -6.202 1.00 0.00 H new ATOM 91 N ASN A 6 -5.419 1.145 -8.210 1.00 0.00 N ATOM 92 CA ASN A 6 -6.212 1.225 -6.946 1.00 0.00 C ATOM 93 C ASN A 6 -5.446 2.370 -6.319 1.00 0.00 C ATOM 94 O ASN A 6 -4.331 2.656 -6.740 1.00 0.00 O ATOM 95 CB ASN A 6 -6.031 -0.052 -6.093 1.00 0.00 C ATOM 96 CG ASN A 6 -7.100 -0.076 -4.985 1.00 0.00 C ATOM 97 OD1 ASN A 6 -7.388 0.920 -4.361 1.00 0.00 O ATOM 98 ND2 ASN A 6 -7.728 -1.176 -4.687 1.00 0.00 N ATOM 0 H ASN A 6 -4.445 0.909 -8.018 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.290 1.340 -7.058 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.120 -0.939 -6.721 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.034 -0.072 -5.653 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.434 -1.177 -3.951 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.514 -2.037 -5.190 1.00 0.00 H new ATOM 105 N TRP A 7 -6.045 2.979 -5.344 1.00 0.00 N ATOM 106 CA TRP A 7 -5.344 4.095 -4.707 1.00 0.00 C ATOM 107 C TRP A 7 -5.155 3.966 -3.215 1.00 0.00 C ATOM 108 O TRP A 7 -5.565 3.029 -2.561 1.00 0.00 O ATOM 109 CB TRP A 7 -6.113 5.363 -5.056 1.00 0.00 C ATOM 110 CG TRP A 7 -7.537 5.473 -4.536 1.00 0.00 C ATOM 111 CD1 TRP A 7 -7.936 5.332 -3.248 1.00 0.00 C ATOM 112 CD2 TRP A 7 -8.664 5.835 -5.229 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.204 5.595 -3.094 1.00 0.00 N ATOM 114 CE2 TRP A 7 -9.669 5.898 -4.274 1.00 0.00 C ATOM 115 CE3 TRP A 7 -8.954 6.110 -6.556 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -10.956 6.238 -4.633 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.254 6.452 -6.931 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.259 6.518 -5.965 1.00 0.00 C ATOM 0 H TRP A 7 -6.968 2.754 -4.973 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.324 4.113 -5.092 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.548 6.216 -4.679 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.141 5.454 -6.142 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.280 5.036 -2.443 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.730 5.569 -2.220 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.173 6.060 -7.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -11.730 6.288 -3.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.481 6.665 -7.965 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.267 6.785 -6.248 1.00 0.00 H new ATOM 129 N CYS A 8 -4.514 4.999 -2.778 1.00 0.00 N ATOM 130 CA CYS A 8 -4.160 5.177 -1.356 1.00 0.00 C ATOM 131 C CYS A 8 -5.112 6.099 -0.629 1.00 0.00 C ATOM 132 O CYS A 8 -5.246 6.063 0.577 1.00 0.00 O ATOM 133 CB CYS A 8 -2.782 5.727 -1.362 1.00 0.00 C ATOM 134 SG CYS A 8 -2.416 6.794 -2.784 1.00 0.00 S ATOM 0 H CYS A 8 -4.207 5.764 -3.379 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.225 4.230 -0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.625 6.295 -0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.072 4.900 -1.350 1.00 0.00 H new ATOM 139 N GLY A 9 -5.746 6.945 -1.385 1.00 0.00 N ATOM 140 CA GLY A 9 -6.707 7.906 -0.787 1.00 0.00 C ATOM 141 C GLY A 9 -5.790 9.095 -0.499 1.00 0.00 C ATOM 142 O GLY A 9 -6.005 10.182 -0.997 1.00 0.00 O ATOM 0 H GLY A 9 -5.639 7.013 -2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.513 8.164 -1.474 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.172 7.515 0.118 1.00 0.00 H new ATOM 146 N LYS A 10 -4.785 8.838 0.313 1.00 0.00 N ATOM 147 CA LYS A 10 -3.792 9.897 0.687 1.00 0.00 C ATOM 148 C LYS A 10 -2.319 9.452 0.673 1.00 0.00 C ATOM 149 O LYS A 10 -1.506 9.982 1.406 1.00 0.00 O ATOM 150 CB LYS A 10 -4.146 10.422 2.080 1.00 0.00 C ATOM 151 CG LYS A 10 -3.933 9.275 3.091 1.00 0.00 C ATOM 152 CD LYS A 10 -3.500 9.842 4.447 1.00 0.00 C ATOM 153 CE LYS A 10 -4.692 10.517 5.121 1.00 0.00 C ATOM 154 NZ LYS A 10 -4.317 10.921 6.511 1.00 0.00 N ATOM 0 H LYS A 10 -4.611 7.926 0.736 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.867 10.666 -0.082 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.519 11.276 2.336 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.180 10.766 2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.854 8.704 3.204 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.175 8.586 2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.115 9.043 5.081 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.691 10.560 4.311 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.000 11.391 4.548 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.543 9.836 5.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.129 11.381 6.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.043 10.078 7.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.518 11.585 6.476 1.00 0.00 H new ATOM 168 N ASN A 11 -2.029 8.487 -0.151 1.00 0.00 N ATOM 169 CA ASN A 11 -0.660 7.896 -0.349 1.00 0.00 C ATOM 170 C ASN A 11 -0.529 6.572 0.431 1.00 0.00 C ATOM 171 O ASN A 11 0.093 5.624 -0.012 1.00 0.00 O ATOM 172 CB ASN A 11 0.499 8.803 0.156 1.00 0.00 C ATOM 173 CG ASN A 11 1.856 8.257 -0.314 1.00 0.00 C ATOM 174 OD1 ASN A 11 2.889 8.816 -0.009 1.00 0.00 O ATOM 175 ND2 ASN A 11 1.969 7.191 -1.054 1.00 0.00 N ATOM 0 H ASN A 11 -2.736 8.048 -0.741 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.570 7.764 -1.427 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.361 9.819 -0.215 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.479 8.856 1.245 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.892 6.868 -1.346 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.135 6.679 -1.342 1.00 0.00 H new ATOM 182 N GLU A 12 -1.151 6.629 1.586 1.00 0.00 N ATOM 183 CA GLU A 12 -1.200 5.498 2.572 1.00 0.00 C ATOM 184 C GLU A 12 -0.680 4.088 2.204 1.00 0.00 C ATOM 185 O GLU A 12 0.209 3.605 2.878 1.00 0.00 O ATOM 186 CB GLU A 12 -2.686 5.363 3.083 1.00 0.00 C ATOM 187 CG GLU A 12 -2.914 6.324 4.298 1.00 0.00 C ATOM 188 CD GLU A 12 -4.355 6.292 4.878 1.00 0.00 C ATOM 189 OE1 GLU A 12 -4.961 5.234 4.844 1.00 0.00 O ATOM 190 OE2 GLU A 12 -4.773 7.348 5.344 1.00 0.00 O ATOM 0 H GLU A 12 -1.653 7.459 1.901 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.460 5.812 3.308 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.381 5.606 2.279 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.887 4.333 3.378 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.211 6.063 5.089 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.682 7.343 3.988 1.00 0.00 H new ATOM 197 N ASP A 13 -1.194 3.457 1.184 1.00 0.00 N ATOM 198 CA ASP A 13 -0.708 2.074 0.832 1.00 0.00 C ATOM 199 C ASP A 13 0.043 1.934 -0.502 1.00 0.00 C ATOM 200 O ASP A 13 0.055 0.856 -1.076 1.00 0.00 O ATOM 201 CB ASP A 13 -1.924 1.157 0.780 1.00 0.00 C ATOM 202 CG ASP A 13 -2.675 1.400 -0.546 1.00 0.00 C ATOM 203 OD1 ASP A 13 -2.659 2.524 -1.031 1.00 0.00 O ATOM 204 OD2 ASP A 13 -3.223 0.407 -0.987 1.00 0.00 O ATOM 0 H ASP A 13 -1.925 3.828 0.577 1.00 0.00 H new ATOM 0 HA ASP A 13 0.019 1.815 1.602 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.614 0.115 0.852 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.581 1.353 1.627 1.00 0.00 H new ATOM 209 N CYS A 14 0.685 2.958 -0.975 1.00 0.00 N ATOM 210 CA CYS A 14 1.379 2.778 -2.276 1.00 0.00 C ATOM 211 C CYS A 14 2.704 2.046 -2.202 1.00 0.00 C ATOM 212 O CYS A 14 3.197 1.692 -1.150 1.00 0.00 O ATOM 213 CB CYS A 14 1.602 4.126 -2.859 1.00 0.00 C ATOM 214 SG CYS A 14 0.157 5.205 -3.006 1.00 0.00 S ATOM 0 H CYS A 14 0.760 3.878 -0.540 1.00 0.00 H new ATOM 0 HA CYS A 14 0.736 2.148 -2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.348 4.639 -2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.033 3.999 -3.852 1.00 0.00 H new ATOM 219 N CYS A 15 3.217 1.803 -3.380 1.00 0.00 N ATOM 220 CA CYS A 15 4.507 1.106 -3.601 1.00 0.00 C ATOM 221 C CYS A 15 5.459 2.172 -4.126 1.00 0.00 C ATOM 222 O CYS A 15 5.558 2.418 -5.313 1.00 0.00 O ATOM 223 CB CYS A 15 4.309 0.000 -4.638 1.00 0.00 C ATOM 224 SG CYS A 15 5.172 -1.560 -4.331 1.00 0.00 S ATOM 0 H CYS A 15 2.758 2.081 -4.247 1.00 0.00 H new ATOM 0 HA CYS A 15 4.895 0.642 -2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.242 -0.210 -4.713 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.628 0.381 -5.608 1.00 0.00 H new ATOM 229 N CYS A 16 6.096 2.776 -3.166 1.00 0.00 N ATOM 230 CA CYS A 16 7.090 3.852 -3.409 1.00 0.00 C ATOM 231 C CYS A 16 8.005 3.605 -4.633 1.00 0.00 C ATOM 232 O CYS A 16 8.450 2.500 -4.871 1.00 0.00 O ATOM 233 CB CYS A 16 7.917 3.990 -2.159 1.00 0.00 C ATOM 234 SG CYS A 16 7.005 4.433 -0.659 1.00 0.00 S ATOM 0 H CYS A 16 5.960 2.556 -2.179 1.00 0.00 H new ATOM 0 HA CYS A 16 6.546 4.767 -3.644 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.435 3.047 -1.982 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.682 4.746 -2.333 1.00 0.00 H new ATOM 239 N PRO A 17 8.269 4.658 -5.366 1.00 0.00 N ATOM 240 CA PRO A 17 7.906 6.050 -5.018 1.00 0.00 C ATOM 241 C PRO A 17 6.443 6.227 -5.422 1.00 0.00 C ATOM 242 O PRO A 17 5.998 5.679 -6.405 1.00 0.00 O ATOM 243 CB PRO A 17 8.883 6.916 -5.793 1.00 0.00 C ATOM 244 CG PRO A 17 8.938 6.134 -7.127 1.00 0.00 C ATOM 245 CD PRO A 17 8.973 4.649 -6.677 1.00 0.00 C ATOM 0 HA PRO A 17 7.978 6.316 -3.963 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.523 7.936 -5.923 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.857 6.981 -5.308 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.069 6.344 -7.751 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.820 6.397 -7.710 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.471 4.001 -7.396 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.996 4.285 -6.579 1.00 0.00 H new ATOM 253 N MET A 18 5.748 6.948 -4.592 1.00 0.00 N ATOM 254 CA MET A 18 4.302 7.279 -4.751 1.00 0.00 C ATOM 255 C MET A 18 3.921 8.439 -3.846 1.00 0.00 C ATOM 256 O MET A 18 4.601 8.750 -2.877 1.00 0.00 O ATOM 257 CB MET A 18 3.438 6.084 -4.393 1.00 0.00 C ATOM 258 CG MET A 18 2.201 6.129 -5.322 1.00 0.00 C ATOM 259 SD MET A 18 2.554 5.972 -7.089 1.00 0.00 S ATOM 260 CE MET A 18 3.083 4.244 -7.030 1.00 0.00 C ATOM 0 H MET A 18 6.155 7.350 -3.748 1.00 0.00 H new ATOM 0 HA MET A 18 4.136 7.552 -5.793 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.990 5.154 -4.529 1.00 0.00 H new ATOM 0 HB3 MET A 18 3.137 6.125 -3.346 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.520 5.329 -5.032 1.00 0.00 H new ATOM 0 HG3 MET A 18 1.676 7.070 -5.155 1.00 0.00 H new ATOM 0 HE1 MET A 18 4.150 4.183 -7.243 1.00 0.00 H new ATOM 0 HE2 MET A 18 2.887 3.837 -6.038 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.531 3.669 -7.773 1.00 0.00 H new ATOM 270 N LYS A 19 2.824 9.011 -4.214 1.00 0.00 N ATOM 271 CA LYS A 19 2.210 10.147 -3.506 1.00 0.00 C ATOM 272 C LYS A 19 0.779 9.922 -3.998 1.00 0.00 C ATOM 273 O LYS A 19 0.612 9.515 -5.141 1.00 0.00 O ATOM 274 CB LYS A 19 2.780 11.471 -4.036 1.00 0.00 C ATOM 275 CG LYS A 19 2.278 12.690 -3.205 1.00 0.00 C ATOM 276 CD LYS A 19 2.844 13.946 -3.905 1.00 0.00 C ATOM 277 CE LYS A 19 2.346 15.301 -3.309 1.00 0.00 C ATOM 278 NZ LYS A 19 3.142 15.729 -2.111 1.00 0.00 N ATOM 0 H LYS A 19 2.295 8.713 -5.034 1.00 0.00 H new ATOM 0 HA LYS A 19 2.349 10.200 -2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.869 11.435 -4.008 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.492 11.599 -5.080 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.189 12.719 -3.173 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.625 12.628 -2.174 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.932 13.918 -3.850 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.577 13.909 -4.961 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.404 16.074 -4.075 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.297 15.207 -3.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.772 16.633 -1.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.067 15.006 -1.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.140 15.846 -2.381 1.00 0.00 H new ATOM 292 N CYS A 20 -0.217 10.154 -3.194 1.00 0.00 N ATOM 293 CA CYS A 20 -1.567 9.926 -3.764 1.00 0.00 C ATOM 294 C CYS A 20 -1.748 11.233 -4.547 1.00 0.00 C ATOM 295 O CYS A 20 -1.556 12.280 -3.955 1.00 0.00 O ATOM 296 CB CYS A 20 -2.523 9.789 -2.629 1.00 0.00 C ATOM 297 SG CYS A 20 -3.659 8.384 -2.726 1.00 0.00 S ATOM 0 H CYS A 20 -0.165 10.472 -2.226 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.713 9.039 -4.381 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.952 9.708 -1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.111 10.704 -2.561 1.00 0.00 H new ATOM 302 N ILE A 21 -2.090 11.165 -5.805 1.00 0.00 N ATOM 303 CA ILE A 21 -2.275 12.398 -6.629 1.00 0.00 C ATOM 304 C ILE A 21 -3.774 12.656 -6.680 1.00 0.00 C ATOM 305 O ILE A 21 -4.554 11.811 -6.287 1.00 0.00 O ATOM 306 CB ILE A 21 -1.692 12.136 -8.050 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.216 11.684 -7.994 1.00 0.00 C ATOM 308 CG2 ILE A 21 -1.771 13.371 -8.961 1.00 0.00 C ATOM 309 CD1 ILE A 21 0.751 12.686 -7.472 1.00 0.00 C ATOM 0 H ILE A 21 -2.252 10.292 -6.307 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.762 13.266 -6.214 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.312 11.342 -8.466 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.153 10.790 -7.374 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.094 11.397 -8.999 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.351 13.130 -9.938 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -2.812 13.671 -9.078 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.206 14.189 -8.515 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.755 12.261 -7.478 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.730 13.575 -8.102 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.478 12.958 -6.452 1.00 0.00 H new ATOM 321 N TYR A 22 -4.106 13.818 -7.165 1.00 0.00 N ATOM 322 CA TYR A 22 -5.523 14.239 -7.278 1.00 0.00 C ATOM 323 C TYR A 22 -5.687 14.785 -8.702 1.00 0.00 C ATOM 324 O TYR A 22 -4.702 15.124 -9.333 1.00 0.00 O ATOM 325 CB TYR A 22 -5.712 15.284 -6.143 1.00 0.00 C ATOM 326 CG TYR A 22 -5.405 14.543 -4.819 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.387 13.832 -4.167 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.129 14.538 -4.284 1.00 0.00 C ATOM 329 CE1 TYR A 22 -6.112 13.123 -3.011 1.00 0.00 C ATOM 330 CE2 TYR A 22 -3.852 13.832 -3.130 1.00 0.00 C ATOM 331 CZ TYR A 22 -4.835 13.121 -2.485 1.00 0.00 C ATOM 332 OH TYR A 22 -4.527 12.421 -1.337 1.00 0.00 O ATOM 0 H TYR A 22 -3.434 14.510 -7.496 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.280 13.465 -7.151 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.041 16.132 -6.279 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.728 15.678 -6.142 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.391 13.827 -4.565 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.342 15.092 -4.774 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.898 12.570 -2.519 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.849 13.839 -2.729 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.170 11.692 -1.216 1.00 0.00 H new ATOM 342 N ALA A 23 -6.898 14.864 -9.167 1.00 0.00 N ATOM 343 CA ALA A 23 -7.154 15.386 -10.543 1.00 0.00 C ATOM 344 C ALA A 23 -7.958 16.658 -10.288 1.00 0.00 C ATOM 345 O ALA A 23 -7.993 17.106 -9.162 1.00 0.00 O ATOM 346 CB ALA A 23 -7.968 14.340 -11.333 1.00 0.00 C ATOM 0 H ALA A 23 -7.733 14.588 -8.651 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.256 15.583 -11.129 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.160 14.713 -12.339 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.404 13.409 -11.392 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.916 14.158 -10.827 1.00 0.00 H new ATOM 352 N TRP A 24 -8.569 17.219 -11.300 1.00 0.00 N ATOM 353 CA TRP A 24 -9.368 18.467 -11.063 1.00 0.00 C ATOM 354 C TRP A 24 -10.354 18.206 -9.903 1.00 0.00 C ATOM 355 O TRP A 24 -10.656 19.085 -9.123 1.00 0.00 O ATOM 356 CB TRP A 24 -10.134 18.846 -12.362 1.00 0.00 C ATOM 357 CG TRP A 24 -11.353 17.945 -12.564 1.00 0.00 C ATOM 358 CD1 TRP A 24 -11.511 16.809 -13.313 1.00 0.00 C ATOM 359 CD2 TRP A 24 -12.564 18.149 -11.967 1.00 0.00 C ATOM 360 NE1 TRP A 24 -12.724 16.332 -13.201 1.00 0.00 N ATOM 361 CE2 TRP A 24 -13.394 17.120 -12.391 1.00 0.00 C ATOM 362 CE3 TRP A 24 -13.016 19.125 -11.091 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -14.707 17.081 -11.920 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -14.314 19.082 -10.624 1.00 0.00 C ATOM 365 CH2 TRP A 24 -15.167 18.059 -11.036 1.00 0.00 C ATOM 0 H TRP A 24 -8.553 16.879 -12.262 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.712 19.296 -10.797 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.452 19.887 -12.310 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -9.467 18.759 -13.220 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -10.734 16.365 -13.918 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.085 15.496 -13.661 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.353 19.917 -10.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.370 16.291 -12.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.668 19.839 -9.941 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -16.183 18.023 -10.672 1.00 0.00 H new ATOM 376 N TYR A 25 -10.827 16.982 -9.871 1.00 0.00 N ATOM 377 CA TYR A 25 -11.793 16.536 -8.818 1.00 0.00 C ATOM 378 C TYR A 25 -11.374 16.945 -7.403 1.00 0.00 C ATOM 379 O TYR A 25 -10.216 17.179 -7.127 1.00 0.00 O ATOM 380 CB TYR A 25 -11.940 14.995 -8.843 1.00 0.00 C ATOM 381 CG TYR A 25 -13.294 14.636 -9.454 1.00 0.00 C ATOM 382 CD1 TYR A 25 -14.424 14.635 -8.663 1.00 0.00 C ATOM 383 CD2 TYR A 25 -13.410 14.322 -10.790 1.00 0.00 C ATOM 384 CE1 TYR A 25 -15.653 14.328 -9.197 1.00 0.00 C ATOM 385 CE2 TYR A 25 -14.640 14.013 -11.323 1.00 0.00 C ATOM 386 CZ TYR A 25 -15.774 14.013 -10.534 1.00 0.00 C ATOM 387 OH TYR A 25 -17.012 13.708 -11.062 1.00 0.00 O ATOM 0 H TYR A 25 -10.578 16.259 -10.546 1.00 0.00 H new ATOM 0 HA TYR A 25 -12.737 17.029 -9.052 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -11.134 14.549 -9.425 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.864 14.593 -7.833 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -14.342 14.878 -7.614 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.533 14.318 -11.421 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -16.529 14.334 -8.565 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.720 13.767 -12.372 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.921 13.511 -12.018 1.00 0.00 H new ATOM 397 N ASN A 26 -12.339 16.987 -6.526 1.00 0.00 N ATOM 398 CA ASN A 26 -12.045 17.382 -5.116 1.00 0.00 C ATOM 399 C ASN A 26 -12.312 16.246 -4.115 1.00 0.00 C ATOM 400 O ASN A 26 -12.876 16.464 -3.058 1.00 0.00 O ATOM 401 CB ASN A 26 -12.913 18.589 -4.788 1.00 0.00 C ATOM 402 CG ASN A 26 -12.329 19.239 -3.530 1.00 0.00 C ATOM 403 OD1 ASN A 26 -11.368 19.973 -3.599 1.00 0.00 O ATOM 404 ND2 ASN A 26 -12.847 19.003 -2.365 1.00 0.00 N ATOM 0 H ASN A 26 -13.315 16.766 -6.722 1.00 0.00 H new ATOM 0 HA ASN A 26 -10.985 17.619 -5.029 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -12.919 19.295 -5.618 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -13.946 18.285 -4.620 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.445 19.432 -1.532 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -13.657 18.388 -2.282 1.00 0.00 H new ATOM 411 N GLN A 27 -11.915 15.055 -4.474 1.00 0.00 N ATOM 412 CA GLN A 27 -12.125 13.893 -3.560 1.00 0.00 C ATOM 413 C GLN A 27 -11.298 12.712 -4.081 1.00 0.00 C ATOM 414 O GLN A 27 -11.069 12.617 -5.271 1.00 0.00 O ATOM 415 CB GLN A 27 -13.623 13.494 -3.523 1.00 0.00 C ATOM 416 CG GLN A 27 -13.811 12.445 -2.389 1.00 0.00 C ATOM 417 CD GLN A 27 -15.200 11.833 -2.392 1.00 0.00 C ATOM 418 OE1 GLN A 27 -16.166 12.367 -3.078 1.00 0.00 O flip ATOM 419 NE2 GLN A 27 -15.422 10.831 -1.749 1.00 0.00 N flip ATOM 0 H GLN A 27 -11.456 14.836 -5.358 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.814 14.164 -2.551 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.246 14.369 -3.340 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.931 13.078 -4.482 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.069 11.655 -2.502 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.628 12.919 -1.425 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.676 10.398 -1.205 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.355 10.420 -1.752 1.00 0.00 H new ATOM 428 N GLN A 28 -10.921 11.873 -3.143 1.00 0.00 N ATOM 429 CA GLN A 28 -10.103 10.640 -3.387 1.00 0.00 C ATOM 430 C GLN A 28 -8.753 11.013 -4.004 1.00 0.00 C ATOM 431 O GLN A 28 -8.598 12.073 -4.571 1.00 0.00 O ATOM 432 CB GLN A 28 -10.845 9.672 -4.349 1.00 0.00 C ATOM 433 CG GLN A 28 -12.224 9.221 -3.784 1.00 0.00 C ATOM 434 CD GLN A 28 -12.092 8.640 -2.365 1.00 0.00 C ATOM 435 OE1 GLN A 28 -12.906 9.037 -1.431 1.00 0.00 O flip ATOM 436 NE2 GLN A 28 -11.245 7.815 -2.087 1.00 0.00 N flip ATOM 0 H GLN A 28 -11.163 12.004 -2.161 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.946 10.146 -2.428 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.992 10.161 -5.312 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.224 8.795 -4.529 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.907 10.071 -3.768 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.662 8.473 -4.445 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.596 7.489 -2.803 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -11.183 7.448 -1.137 1.00 0.00 H new ATOM 445 N GLY A 29 -7.801 10.130 -3.882 1.00 0.00 N ATOM 446 CA GLY A 29 -6.433 10.396 -4.448 1.00 0.00 C ATOM 447 C GLY A 29 -5.968 9.129 -5.136 1.00 0.00 C ATOM 448 O GLY A 29 -6.642 8.135 -4.983 1.00 0.00 O ATOM 0 H GLY A 29 -7.905 9.230 -3.414 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.465 11.226 -5.154 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.739 10.679 -3.656 1.00 0.00 H new ATOM 452 N SER A 30 -4.883 9.153 -5.862 1.00 0.00 N ATOM 453 CA SER A 30 -4.396 7.910 -6.548 1.00 0.00 C ATOM 454 C SER A 30 -2.914 7.626 -6.364 1.00 0.00 C ATOM 455 O SER A 30 -2.123 8.548 -6.373 1.00 0.00 O ATOM 456 CB SER A 30 -4.666 8.011 -8.049 1.00 0.00 C ATOM 457 OG SER A 30 -4.026 9.232 -8.428 1.00 0.00 O ATOM 0 H SER A 30 -4.307 9.981 -6.013 1.00 0.00 H new ATOM 0 HA SER A 30 -4.944 7.092 -6.081 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.253 7.158 -8.588 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.735 8.036 -8.263 1.00 0.00 H new ATOM 0 HG SER A 30 -3.164 9.306 -7.968 1.00 0.00 H new ATOM 463 N CYS A 31 -2.538 6.376 -6.218 1.00 0.00 N ATOM 464 CA CYS A 31 -1.086 6.074 -6.046 1.00 0.00 C ATOM 465 C CYS A 31 -0.430 6.450 -7.375 1.00 0.00 C ATOM 466 O CYS A 31 -0.366 5.640 -8.279 1.00 0.00 O ATOM 467 CB CYS A 31 -0.923 4.577 -5.735 1.00 0.00 C ATOM 468 SG CYS A 31 -1.232 4.133 -4.013 1.00 0.00 S ATOM 0 H CYS A 31 -3.162 5.569 -6.211 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.627 6.625 -5.225 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.603 4.010 -6.371 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.089 4.272 -6.000 1.00 0.00 H new ATOM 473 N GLN A 32 0.036 7.665 -7.475 1.00 0.00 N ATOM 474 CA GLN A 32 0.680 8.131 -8.727 1.00 0.00 C ATOM 475 C GLN A 32 1.940 8.850 -8.293 1.00 0.00 C ATOM 476 O GLN A 32 1.914 9.913 -7.711 1.00 0.00 O ATOM 477 CB GLN A 32 -0.404 8.986 -9.432 1.00 0.00 C ATOM 478 CG GLN A 32 0.123 9.748 -10.671 1.00 0.00 C ATOM 479 CD GLN A 32 -0.384 9.111 -11.948 1.00 0.00 C ATOM 480 OE1 GLN A 32 0.000 8.029 -12.331 1.00 0.00 O ATOM 481 NE2 GLN A 32 -1.266 9.762 -12.642 1.00 0.00 N ATOM 0 H GLN A 32 -0.005 8.361 -6.730 1.00 0.00 H new ATOM 0 HA GLN A 32 1.000 7.375 -9.444 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.226 8.338 -9.736 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.810 9.704 -8.719 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.196 10.789 -10.627 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.213 9.749 -10.667 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.593 10.674 -12.324 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.632 9.362 -13.506 1.00 0.00 H new ATOM 490 N THR A 33 3.060 8.257 -8.581 1.00 0.00 N ATOM 491 CA THR A 33 4.300 8.930 -8.156 1.00 0.00 C ATOM 492 C THR A 33 4.779 10.065 -9.066 1.00 0.00 C ATOM 493 O THR A 33 5.798 10.012 -9.723 1.00 0.00 O ATOM 494 CB THR A 33 5.337 7.832 -7.987 1.00 0.00 C ATOM 495 OG1 THR A 33 6.504 8.438 -7.442 1.00 0.00 O ATOM 496 CG2 THR A 33 5.740 7.033 -9.159 1.00 0.00 C ATOM 0 H THR A 33 3.166 7.370 -9.073 1.00 0.00 H new ATOM 0 HA THR A 33 4.114 9.460 -7.222 1.00 0.00 H new ATOM 0 HB THR A 33 4.840 7.098 -7.353 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.972 8.937 -8.144 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.486 6.297 -8.859 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.869 6.521 -9.567 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.164 7.690 -9.919 1.00 0.00 H new ATOM 504 N THR A 34 3.976 11.093 -9.068 1.00 0.00 N ATOM 505 CA THR A 34 4.296 12.297 -9.888 1.00 0.00 C ATOM 506 C THR A 34 4.054 13.552 -9.106 1.00 0.00 C ATOM 507 O THR A 34 3.590 13.480 -7.992 1.00 0.00 O ATOM 508 CB THR A 34 3.444 12.258 -11.172 1.00 0.00 C ATOM 509 OG1 THR A 34 3.805 13.421 -11.910 1.00 0.00 O ATOM 510 CG2 THR A 34 1.987 12.454 -10.820 1.00 0.00 C ATOM 0 H THR A 34 3.108 11.152 -8.535 1.00 0.00 H new ATOM 0 HA THR A 34 5.352 12.291 -10.159 1.00 0.00 H new ATOM 0 HB THR A 34 3.596 11.318 -11.702 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.756 13.378 -12.143 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.386 12.426 -11.729 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.665 11.659 -10.148 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.858 13.419 -10.329 1.00 0.00 H new ATOM 518 N ILE A 35 4.399 14.641 -9.735 1.00 0.00 N ATOM 519 CA ILE A 35 4.289 16.039 -9.215 1.00 0.00 C ATOM 520 C ILE A 35 5.478 16.147 -8.246 1.00 0.00 C ATOM 521 O ILE A 35 6.318 17.015 -8.355 1.00 0.00 O ATOM 522 CB ILE A 35 2.857 16.243 -8.523 1.00 0.00 C ATOM 523 CG1 ILE A 35 2.353 17.684 -8.809 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.819 16.050 -6.992 1.00 0.00 C ATOM 525 CD1 ILE A 35 1.979 17.812 -10.303 1.00 0.00 C ATOM 0 H ILE A 35 4.789 14.611 -10.677 1.00 0.00 H new ATOM 0 HA ILE A 35 4.338 16.821 -9.973 1.00 0.00 H new ATOM 0 HB ILE A 35 2.230 15.464 -8.957 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.487 17.908 -8.186 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.126 18.409 -8.553 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.804 16.212 -6.630 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.135 15.037 -6.745 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.491 16.765 -6.518 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.625 18.823 -10.504 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.856 17.606 -10.917 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.192 17.098 -10.543 1.00 0.00 H new ATOM 537 N THR A 36 5.507 15.233 -7.315 1.00 0.00 N ATOM 538 CA THR A 36 6.595 15.184 -6.299 1.00 0.00 C ATOM 539 C THR A 36 6.846 13.704 -5.971 1.00 0.00 C ATOM 540 O THR A 36 7.263 13.359 -4.882 1.00 0.00 O ATOM 541 CB THR A 36 6.167 15.995 -5.014 1.00 0.00 C ATOM 542 OG1 THR A 36 4.807 15.686 -4.742 1.00 0.00 O ATOM 543 CG2 THR A 36 6.130 17.507 -5.282 1.00 0.00 C ATOM 0 H THR A 36 4.804 14.501 -7.215 1.00 0.00 H new ATOM 0 HA THR A 36 7.511 15.639 -6.676 1.00 0.00 H new ATOM 0 HB THR A 36 6.872 15.743 -4.222 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.315 16.512 -4.553 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.831 18.030 -4.374 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.120 17.847 -5.588 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.413 17.718 -6.075 1.00 0.00 H new ATOM 551 N GLY A 37 6.613 12.845 -6.933 1.00 0.00 N ATOM 552 CA GLY A 37 6.828 11.376 -6.693 1.00 0.00 C ATOM 553 C GLY A 37 8.256 11.002 -7.036 1.00 0.00 C ATOM 554 O GLY A 37 8.556 10.059 -7.744 1.00 0.00 O ATOM 0 H GLY A 37 6.286 13.090 -7.868 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.620 11.134 -5.651 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.134 10.794 -7.300 1.00 0.00 H new ATOM 558 N LEU A 38 9.071 11.833 -6.464 1.00 0.00 N ATOM 559 CA LEU A 38 10.547 11.775 -6.579 1.00 0.00 C ATOM 560 C LEU A 38 11.084 12.231 -5.229 1.00 0.00 C ATOM 561 O LEU A 38 11.942 11.615 -4.633 1.00 0.00 O ATOM 562 CB LEU A 38 10.971 12.716 -7.715 1.00 0.00 C ATOM 563 CG LEU A 38 12.518 12.973 -7.707 1.00 0.00 C ATOM 564 CD1 LEU A 38 13.309 11.645 -7.788 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.901 13.840 -8.919 1.00 0.00 C ATOM 0 H LEU A 38 8.746 12.604 -5.880 1.00 0.00 H new ATOM 0 HA LEU A 38 10.930 10.782 -6.813 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.678 12.286 -8.673 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.444 13.665 -7.618 1.00 0.00 H new ATOM 0 HG LEU A 38 12.768 13.479 -6.774 1.00 0.00 H new ATOM 0 HD11 LEU A 38 14.378 11.857 -7.780 1.00 0.00 H new ATOM 0 HD12 LEU A 38 13.057 11.019 -6.932 1.00 0.00 H new ATOM 0 HD13 LEU A 38 13.049 11.122 -8.709 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.976 14.019 -8.913 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.624 13.324 -9.838 1.00 0.00 H new ATOM 0 HD23 LEU A 38 12.375 14.793 -8.865 1.00 0.00 H new ATOM 577 N PHE A 39 10.538 13.326 -4.773 1.00 0.00 N ATOM 578 CA PHE A 39 10.958 13.904 -3.466 1.00 0.00 C ATOM 579 C PHE A 39 10.211 13.136 -2.367 1.00 0.00 C ATOM 580 O PHE A 39 9.426 13.683 -1.614 1.00 0.00 O ATOM 581 CB PHE A 39 10.584 15.411 -3.442 1.00 0.00 C ATOM 582 CG PHE A 39 10.810 16.039 -4.830 1.00 0.00 C ATOM 583 CD1 PHE A 39 12.060 16.099 -5.423 1.00 0.00 C ATOM 584 CD2 PHE A 39 9.722 16.543 -5.511 1.00 0.00 C ATOM 585 CE1 PHE A 39 12.203 16.657 -6.677 1.00 0.00 C ATOM 586 CE2 PHE A 39 9.861 17.100 -6.763 1.00 0.00 C ATOM 587 CZ PHE A 39 11.107 17.158 -7.347 1.00 0.00 C ATOM 0 H PHE A 39 9.810 13.850 -5.258 1.00 0.00 H new ATOM 0 HA PHE A 39 12.033 13.817 -3.311 1.00 0.00 H new ATOM 0 HB2 PHE A 39 9.541 15.529 -3.147 1.00 0.00 H new ATOM 0 HB3 PHE A 39 11.187 15.931 -2.697 1.00 0.00 H new ATOM 0 HD1 PHE A 39 12.923 15.709 -4.904 1.00 0.00 H new ATOM 0 HD2 PHE A 39 8.744 16.500 -5.055 1.00 0.00 H new ATOM 0 HE1 PHE A 39 13.179 16.702 -7.136 1.00 0.00 H new ATOM 0 HE2 PHE A 39 8.998 17.489 -7.284 1.00 0.00 H new ATOM 0 HZ PHE A 39 11.225 17.595 -8.328 1.00 0.00 H new ATOM 597 N LYS A 40 10.471 11.858 -2.325 1.00 0.00 N ATOM 598 CA LYS A 40 9.831 10.979 -1.314 1.00 0.00 C ATOM 599 C LYS A 40 10.894 10.014 -0.797 1.00 0.00 C ATOM 600 O LYS A 40 11.838 9.695 -1.490 1.00 0.00 O ATOM 601 CB LYS A 40 8.659 10.184 -1.981 1.00 0.00 C ATOM 602 CG LYS A 40 8.095 9.065 -1.033 1.00 0.00 C ATOM 603 CD LYS A 40 7.391 9.672 0.219 1.00 0.00 C ATOM 604 CE LYS A 40 5.887 9.755 -0.057 1.00 0.00 C ATOM 605 NZ LYS A 40 5.337 8.372 -0.169 1.00 0.00 N ATOM 0 H LYS A 40 11.111 11.381 -2.960 1.00 0.00 H new ATOM 0 HA LYS A 40 9.425 11.567 -0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.857 10.873 -2.246 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.009 9.731 -2.909 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.388 8.444 -1.583 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.909 8.414 -0.713 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.581 9.054 1.096 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.791 10.663 0.435 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.386 10.296 0.746 1.00 0.00 H new ATOM 0 HE3 LYS A 40 5.703 10.309 -0.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.306 8.396 -0.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.554 7.987 -1.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.767 7.767 0.559 1.00 0.00 H new ATOM 619 N LYS A 41 10.694 9.582 0.412 1.00 0.00 N ATOM 620 CA LYS A 41 11.607 8.618 1.088 1.00 0.00 C ATOM 621 C LYS A 41 10.589 7.584 1.562 1.00 0.00 C ATOM 622 O LYS A 41 9.493 7.974 1.925 1.00 0.00 O ATOM 623 CB LYS A 41 12.327 9.237 2.319 1.00 0.00 C ATOM 624 CG LYS A 41 13.628 9.959 1.881 1.00 0.00 C ATOM 625 CD LYS A 41 14.476 10.259 3.152 1.00 0.00 C ATOM 626 CE LYS A 41 15.881 10.767 2.753 1.00 0.00 C ATOM 627 NZ LYS A 41 16.737 10.931 3.974 1.00 0.00 N ATOM 0 H LYS A 41 9.901 9.869 0.985 1.00 0.00 H new ATOM 0 HA LYS A 41 12.412 8.255 0.449 1.00 0.00 H new ATOM 0 HB2 LYS A 41 11.663 9.942 2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.563 8.455 3.041 1.00 0.00 H new ATOM 0 HG2 LYS A 41 14.192 9.336 1.187 1.00 0.00 H new ATOM 0 HG3 LYS A 41 13.390 10.885 1.357 1.00 0.00 H new ATOM 0 HD2 LYS A 41 13.972 11.006 3.765 1.00 0.00 H new ATOM 0 HD3 LYS A 41 14.566 9.358 3.758 1.00 0.00 H new ATOM 0 HE2 LYS A 41 16.348 10.063 2.064 1.00 0.00 H new ATOM 0 HE3 LYS A 41 15.796 11.719 2.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 17.679 11.273 3.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 16.296 11.619 4.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 16.831 10.015 4.458 1.00 0.00 H new ATOM 641 N CYS A 42 10.956 6.336 1.548 1.00 0.00 N ATOM 642 CA CYS A 42 10.013 5.273 1.992 1.00 0.00 C ATOM 643 C CYS A 42 10.817 4.462 3.024 1.00 0.00 C ATOM 644 O CYS A 42 10.975 3.267 2.844 1.00 0.00 O ATOM 645 CB CYS A 42 9.602 4.459 0.724 1.00 0.00 C ATOM 646 SG CYS A 42 8.080 3.478 0.760 1.00 0.00 S ATOM 647 OXT CYS A 42 11.244 5.120 3.961 1.00 0.00 O ATOM 0 H CYS A 42 11.872 6.004 1.247 1.00 0.00 H new ATOM 0 HA CYS A 42 9.086 5.620 2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.520 5.162 -0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.423 3.782 0.488 1.00 0.00 H new