USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 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 27 GLN :FLIP amide:sc= 0.786 F(o=-3.2,f=-1.5) USER MOD Set 1.2: A 28 GLN :FLIP amide:sc= -2.33! C(o=-3.2!,f=-1.5!) USER MOD Set 2.1: A 19 LYS NZ :NH3+ 160:sc= -2.34! (180deg=-1.97!) USER MOD Set 2.2: A 22 TYR OH : rot 95:sc= -1.76! USER MOD Set 3.1: A 4 LYS NZ :NH3+ -129:sc= 0.263 (180deg=-1) USER MOD Set 3.2: A 18 MET CE :methyl 143:sc= -6.3! (180deg=-10.9!) USER MOD Set 4.1: A 11 ASN : amide:sc= 1.02 K(o=2.9,f=-8.2!) USER MOD Set 4.2: A 40 LYS NZ :NH3+ -133:sc= 1.86! (180deg=-0.546!) USER MOD Single : A 1 CYS N :NH3+ 180:sc= -3.48! (180deg=-3.48!) USER MOD Single : A 3 LYS NZ :NH3+ -130:sc= -0.183 (180deg=-6.91!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 10 LYS NZ :NH3+ -144:sc= -0.569 (180deg=-2.41!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.501 K(o=0.5,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= -1.64! USER MOD Single : A 32 GLN : amide:sc= -0.574 K(o=-0.57,f=-3.7!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.112 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.211 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.419 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.600 0.052 -0.395 1.00 0.00 N ATOM 2 CA CYS A 1 1.415 -0.192 -1.599 1.00 0.00 C ATOM 3 C CYS A 1 0.526 -0.323 -2.853 1.00 0.00 C ATOM 4 O CYS A 1 0.366 -1.389 -3.426 1.00 0.00 O ATOM 5 CB CYS A 1 2.251 -1.469 -1.400 1.00 0.00 C ATOM 6 SG CYS A 1 3.005 -2.257 -2.851 1.00 0.00 S ATOM 0 H1 CYS A 1 1.222 0.136 0.434 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.060 0.933 -0.514 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.058 -0.741 -0.255 1.00 0.00 H new ATOM 0 HA CYS A 1 2.080 0.658 -1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.052 -1.233 -0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.613 -2.209 -0.917 1.00 0.00 H new ATOM 13 N ALA A 2 -0.036 0.769 -3.295 1.00 0.00 N ATOM 14 CA ALA A 2 -0.905 0.683 -4.509 1.00 0.00 C ATOM 15 C ALA A 2 0.068 0.628 -5.697 1.00 0.00 C ATOM 16 O ALA A 2 1.224 0.994 -5.578 1.00 0.00 O ATOM 17 CB ALA A 2 -1.810 1.931 -4.542 1.00 0.00 C ATOM 0 H ALA A 2 0.063 1.697 -2.882 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.562 -0.187 -4.527 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.454 1.890 -5.420 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.425 1.959 -3.642 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.192 2.828 -4.587 1.00 0.00 H new ATOM 23 N LYS A 3 -0.393 0.166 -6.823 1.00 0.00 N ATOM 24 CA LYS A 3 0.507 0.068 -8.023 1.00 0.00 C ATOM 25 C LYS A 3 -0.160 0.794 -9.207 1.00 0.00 C ATOM 26 O LYS A 3 -0.219 0.282 -10.310 1.00 0.00 O ATOM 27 CB LYS A 3 0.708 -1.454 -8.267 1.00 0.00 C ATOM 28 CG LYS A 3 2.058 -1.805 -8.936 1.00 0.00 C ATOM 29 CD LYS A 3 3.301 -1.587 -8.006 1.00 0.00 C ATOM 30 CE LYS A 3 3.259 -2.465 -6.712 1.00 0.00 C ATOM 31 NZ LYS A 3 2.487 -1.814 -5.606 1.00 0.00 N ATOM 0 H LYS A 3 -1.351 -0.150 -6.973 1.00 0.00 H new ATOM 0 HA LYS A 3 1.478 0.544 -7.886 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.638 -1.978 -7.314 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.104 -1.823 -8.893 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.034 -2.847 -9.256 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.177 -1.198 -9.834 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.209 -1.815 -8.564 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.356 -0.536 -7.723 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.810 -3.430 -6.946 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.277 -2.660 -6.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.052 -1.828 -4.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.274 -0.829 -5.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.598 -2.332 -5.451 1.00 0.00 H new ATOM 45 N LYS A 4 -0.626 1.975 -8.884 1.00 0.00 N ATOM 46 CA LYS A 4 -1.328 2.886 -9.855 1.00 0.00 C ATOM 47 C LYS A 4 -2.667 2.164 -10.205 1.00 0.00 C ATOM 48 O LYS A 4 -2.899 1.093 -9.682 1.00 0.00 O ATOM 49 CB LYS A 4 -0.545 3.081 -11.208 1.00 0.00 C ATOM 50 CG LYS A 4 0.794 3.849 -11.095 1.00 0.00 C ATOM 51 CD LYS A 4 1.891 3.024 -10.385 1.00 0.00 C ATOM 52 CE LYS A 4 3.211 3.842 -10.358 1.00 0.00 C ATOM 53 NZ LYS A 4 4.291 3.052 -9.681 1.00 0.00 N ATOM 0 H LYS A 4 -0.546 2.365 -7.945 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.438 3.870 -9.399 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.346 2.099 -11.638 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.190 3.611 -11.909 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.138 4.122 -12.093 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.631 4.778 -10.548 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.579 2.781 -9.369 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.046 2.079 -10.906 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.515 4.091 -11.375 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.054 4.784 -9.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.737 3.634 -8.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.879 2.201 -9.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.007 2.772 -10.381 1.00 0.00 H new ATOM 67 N ARG A 5 -3.507 2.726 -11.051 1.00 0.00 N ATOM 68 CA ARG A 5 -4.831 2.104 -11.467 1.00 0.00 C ATOM 69 C ARG A 5 -5.899 2.065 -10.354 1.00 0.00 C ATOM 70 O ARG A 5 -7.011 2.521 -10.523 1.00 0.00 O ATOM 71 CB ARG A 5 -4.566 0.652 -11.984 1.00 0.00 C ATOM 72 CG ARG A 5 -5.846 0.040 -12.588 1.00 0.00 C ATOM 73 CD ARG A 5 -5.514 -1.390 -13.053 1.00 0.00 C ATOM 74 NE ARG A 5 -6.683 -1.906 -13.830 1.00 0.00 N ATOM 75 CZ ARG A 5 -6.522 -2.172 -15.088 1.00 0.00 C ATOM 76 NH1 ARG A 5 -6.491 -1.155 -15.889 1.00 0.00 N ATOM 77 NH2 ARG A 5 -6.398 -3.411 -15.454 1.00 0.00 N ATOM 0 H ARG A 5 -3.327 3.628 -11.492 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.240 2.745 -12.248 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.776 0.668 -12.735 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.212 0.028 -11.163 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.647 0.024 -11.849 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.198 0.642 -13.426 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.616 -1.391 -13.670 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.313 -2.032 -12.196 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.587 -2.046 -13.380 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.591 -0.210 -15.518 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.367 -1.299 -16.891 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.428 -4.154 -14.756 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.270 -3.641 -16.439 1.00 0.00 H new ATOM 91 N ASN A 6 -5.496 1.507 -9.254 1.00 0.00 N ATOM 92 CA ASN A 6 -6.341 1.352 -8.034 1.00 0.00 C ATOM 93 C ASN A 6 -5.504 2.268 -7.160 1.00 0.00 C ATOM 94 O ASN A 6 -4.285 2.252 -7.231 1.00 0.00 O ATOM 95 CB ASN A 6 -6.312 -0.137 -7.574 1.00 0.00 C ATOM 96 CG ASN A 6 -7.735 -0.644 -7.278 1.00 0.00 C ATOM 97 OD1 ASN A 6 -8.567 -0.726 -8.157 1.00 0.00 O ATOM 98 ND2 ASN A 6 -8.076 -1.000 -6.074 1.00 0.00 N ATOM 0 H ASN A 6 -4.556 1.127 -9.142 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.405 1.584 -8.084 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.855 -0.753 -8.349 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.693 -0.235 -6.682 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -9.021 -1.337 -5.890 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.398 -0.942 -5.314 1.00 0.00 H new ATOM 105 N TRP A 7 -6.166 3.034 -6.356 1.00 0.00 N ATOM 106 CA TRP A 7 -5.427 3.964 -5.493 1.00 0.00 C ATOM 107 C TRP A 7 -5.398 3.647 -4.014 1.00 0.00 C ATOM 108 O TRP A 7 -5.943 2.674 -3.533 1.00 0.00 O ATOM 109 CB TRP A 7 -6.044 5.330 -5.740 1.00 0.00 C ATOM 110 CG TRP A 7 -7.518 5.431 -5.323 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.007 5.095 -4.100 1.00 0.00 C ATOM 112 CD2 TRP A 7 -8.604 5.913 -6.033 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.275 5.334 -3.993 1.00 0.00 N ATOM 114 CE2 TRP A 7 -9.665 5.823 -5.134 1.00 0.00 C ATOM 115 CE3 TRP A 7 -8.854 6.418 -7.309 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -10.942 6.220 -5.484 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.143 6.820 -7.672 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.189 6.721 -6.757 1.00 0.00 C ATOM 0 H TRP A 7 -7.181 3.054 -6.262 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.373 3.897 -5.762 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.470 6.081 -5.196 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -5.959 5.570 -6.800 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.406 4.676 -3.307 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.857 5.170 -3.171 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.046 6.499 -8.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -11.747 6.141 -4.769 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.328 7.208 -8.663 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.185 7.032 -7.035 1.00 0.00 H new ATOM 129 N CYS A 8 -4.736 4.560 -3.367 1.00 0.00 N ATOM 130 CA CYS A 8 -4.536 4.538 -1.896 1.00 0.00 C ATOM 131 C CYS A 8 -5.236 5.759 -1.275 1.00 0.00 C ATOM 132 O CYS A 8 -5.108 6.030 -0.099 1.00 0.00 O ATOM 133 CB CYS A 8 -3.024 4.541 -1.674 1.00 0.00 C ATOM 134 SG CYS A 8 -2.001 5.444 -2.867 1.00 0.00 S ATOM 0 H CYS A 8 -4.303 5.362 -3.825 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.969 3.660 -1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.831 4.956 -0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.685 3.505 -1.657 1.00 0.00 H new ATOM 139 N GLY A 9 -5.967 6.469 -2.100 1.00 0.00 N ATOM 140 CA GLY A 9 -6.718 7.684 -1.650 1.00 0.00 C ATOM 141 C GLY A 9 -5.814 8.856 -1.282 1.00 0.00 C ATOM 142 O GLY A 9 -5.895 9.913 -1.880 1.00 0.00 O ATOM 0 H GLY A 9 -6.077 6.252 -3.090 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.398 7.995 -2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.331 7.424 -0.787 1.00 0.00 H new ATOM 146 N LYS A 10 -4.976 8.653 -0.299 1.00 0.00 N ATOM 147 CA LYS A 10 -4.061 9.708 0.144 1.00 0.00 C ATOM 148 C LYS A 10 -2.773 8.923 0.293 1.00 0.00 C ATOM 149 O LYS A 10 -2.806 7.729 0.512 1.00 0.00 O ATOM 150 CB LYS A 10 -4.585 10.298 1.494 1.00 0.00 C ATOM 151 CG LYS A 10 -4.495 9.210 2.607 1.00 0.00 C ATOM 152 CD LYS A 10 -4.854 9.672 4.048 1.00 0.00 C ATOM 153 CE LYS A 10 -6.370 9.688 4.297 1.00 0.00 C ATOM 154 NZ LYS A 10 -6.997 10.745 3.445 1.00 0.00 N ATOM 0 H LYS A 10 -4.897 7.776 0.217 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.951 10.569 -0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.995 11.171 1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.616 10.633 1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.156 8.387 2.336 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.480 8.813 2.617 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.377 9.008 4.769 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.450 10.670 4.218 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.799 8.714 4.063 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.576 9.883 5.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.782 11.189 3.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.287 11.467 3.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.359 10.316 2.570 1.00 0.00 H new ATOM 168 N ASN A 11 -1.695 9.635 0.166 1.00 0.00 N ATOM 169 CA ASN A 11 -0.327 9.048 0.284 1.00 0.00 C ATOM 170 C ASN A 11 -0.206 7.765 1.141 1.00 0.00 C ATOM 171 O ASN A 11 0.577 6.884 0.848 1.00 0.00 O ATOM 172 CB ASN A 11 0.601 10.103 0.896 1.00 0.00 C ATOM 173 CG ASN A 11 2.035 9.586 0.970 1.00 0.00 C ATOM 174 OD1 ASN A 11 2.760 9.626 -0.001 1.00 0.00 O ATOM 175 ND2 ASN A 11 2.496 9.089 2.078 1.00 0.00 N ATOM 0 H ASN A 11 -1.701 10.638 -0.022 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.057 8.755 -0.731 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.568 11.014 0.298 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.252 10.365 1.895 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.454 8.740 2.121 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.900 9.047 2.905 1.00 0.00 H new ATOM 182 N GLU A 12 -1.011 7.769 2.174 1.00 0.00 N ATOM 183 CA GLU A 12 -1.121 6.689 3.201 1.00 0.00 C ATOM 184 C GLU A 12 -0.391 5.392 2.845 1.00 0.00 C ATOM 185 O GLU A 12 0.663 5.139 3.398 1.00 0.00 O ATOM 186 CB GLU A 12 -2.648 6.513 3.415 1.00 0.00 C ATOM 187 CG GLU A 12 -3.063 5.449 4.458 1.00 0.00 C ATOM 188 CD GLU A 12 -4.592 5.520 4.694 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.156 6.603 4.570 1.00 0.00 O ATOM 190 OE2 GLU A 12 -5.122 4.468 4.998 1.00 0.00 O ATOM 0 H GLU A 12 -1.647 8.545 2.356 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.611 6.970 4.122 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.067 7.473 3.717 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -3.102 6.254 2.459 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.785 4.455 4.108 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.532 5.617 5.395 1.00 0.00 H new ATOM 197 N ASP A 13 -0.947 4.625 1.946 1.00 0.00 N ATOM 198 CA ASP A 13 -0.280 3.345 1.564 1.00 0.00 C ATOM 199 C ASP A 13 0.020 3.183 0.052 1.00 0.00 C ATOM 200 O ASP A 13 -0.394 2.234 -0.594 1.00 0.00 O ATOM 201 CB ASP A 13 -1.198 2.201 2.120 1.00 0.00 C ATOM 202 CG ASP A 13 -0.601 0.844 1.771 1.00 0.00 C ATOM 203 OD1 ASP A 13 0.574 0.646 2.044 1.00 0.00 O ATOM 204 OD2 ASP A 13 -1.311 0.025 1.214 1.00 0.00 O ATOM 0 H ASP A 13 -1.823 4.825 1.464 1.00 0.00 H new ATOM 0 HA ASP A 13 0.719 3.317 1.999 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.299 2.297 3.201 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.199 2.288 1.697 1.00 0.00 H new ATOM 209 N CYS A 14 0.753 4.098 -0.522 1.00 0.00 N ATOM 210 CA CYS A 14 1.070 3.964 -1.988 1.00 0.00 C ATOM 211 C CYS A 14 2.354 3.176 -2.057 1.00 0.00 C ATOM 212 O CYS A 14 3.154 3.214 -1.144 1.00 0.00 O ATOM 213 CB CYS A 14 1.248 5.358 -2.592 1.00 0.00 C ATOM 214 SG CYS A 14 1.732 5.505 -4.328 1.00 0.00 S ATOM 0 H CYS A 14 1.143 4.919 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 14 0.278 3.464 -2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.307 5.894 -2.466 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.996 5.882 -1.996 1.00 0.00 H new ATOM 219 N CYS A 15 2.566 2.468 -3.133 1.00 0.00 N ATOM 220 CA CYS A 15 3.827 1.678 -3.197 1.00 0.00 C ATOM 221 C CYS A 15 4.863 2.584 -3.819 1.00 0.00 C ATOM 222 O CYS A 15 5.096 2.583 -5.010 1.00 0.00 O ATOM 223 CB CYS A 15 3.574 0.435 -4.035 1.00 0.00 C ATOM 224 SG CYS A 15 4.480 -1.040 -3.502 1.00 0.00 S ATOM 0 H CYS A 15 1.947 2.402 -3.941 1.00 0.00 H new ATOM 0 HA CYS A 15 4.175 1.346 -2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.507 0.214 -4.018 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.838 0.652 -5.070 1.00 0.00 H new ATOM 229 N CYS A 16 5.431 3.338 -2.926 1.00 0.00 N ATOM 230 CA CYS A 16 6.481 4.325 -3.273 1.00 0.00 C ATOM 231 C CYS A 16 7.515 3.946 -4.342 1.00 0.00 C ATOM 232 O CYS A 16 7.805 2.792 -4.583 1.00 0.00 O ATOM 233 CB CYS A 16 7.173 4.670 -1.971 1.00 0.00 C ATOM 234 SG CYS A 16 6.228 5.667 -0.794 1.00 0.00 S ATOM 0 H CYS A 16 5.200 3.308 -1.933 1.00 0.00 H new ATOM 0 HA CYS A 16 5.968 5.157 -3.756 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.457 3.740 -1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.095 5.202 -2.205 1.00 0.00 H new ATOM 239 N PRO A 17 8.061 4.976 -4.951 1.00 0.00 N ATOM 240 CA PRO A 17 7.932 6.428 -4.609 1.00 0.00 C ATOM 241 C PRO A 17 6.923 7.193 -5.448 1.00 0.00 C ATOM 242 O PRO A 17 7.194 7.716 -6.506 1.00 0.00 O ATOM 243 CB PRO A 17 9.345 6.908 -4.742 1.00 0.00 C ATOM 244 CG PRO A 17 9.728 6.257 -6.113 1.00 0.00 C ATOM 245 CD PRO A 17 8.969 4.887 -6.129 1.00 0.00 C ATOM 0 HA PRO A 17 7.515 6.594 -3.616 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.415 7.996 -4.764 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.980 6.564 -3.926 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.425 6.887 -6.949 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.805 6.114 -6.196 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.412 4.748 -7.055 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.657 4.046 -6.042 1.00 0.00 H new ATOM 253 N MET A 18 5.748 7.211 -4.897 1.00 0.00 N ATOM 254 CA MET A 18 4.580 7.876 -5.501 1.00 0.00 C ATOM 255 C MET A 18 3.759 8.581 -4.458 1.00 0.00 C ATOM 256 O MET A 18 3.928 8.378 -3.270 1.00 0.00 O ATOM 257 CB MET A 18 3.767 6.818 -6.146 1.00 0.00 C ATOM 258 CG MET A 18 4.474 6.229 -7.338 1.00 0.00 C ATOM 259 SD MET A 18 5.072 4.537 -7.175 1.00 0.00 S ATOM 260 CE MET A 18 3.398 3.913 -6.911 1.00 0.00 C ATOM 0 H MET A 18 5.546 6.765 -4.002 1.00 0.00 H new ATOM 0 HA MET A 18 4.906 8.626 -6.222 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.553 6.031 -5.423 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.809 7.233 -6.458 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.795 6.268 -8.189 1.00 0.00 H new ATOM 0 HG3 MET A 18 5.324 6.868 -7.579 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.290 2.943 -7.397 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.214 3.806 -5.842 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.678 4.613 -7.335 1.00 0.00 H new ATOM 270 N LYS A 19 2.888 9.384 -4.981 1.00 0.00 N ATOM 271 CA LYS A 19 1.958 10.160 -4.094 1.00 0.00 C ATOM 272 C LYS A 19 0.593 9.630 -4.515 1.00 0.00 C ATOM 273 O LYS A 19 0.418 9.291 -5.664 1.00 0.00 O ATOM 274 CB LYS A 19 2.047 11.678 -4.376 1.00 0.00 C ATOM 275 CG LYS A 19 0.957 12.500 -3.577 1.00 0.00 C ATOM 276 CD LYS A 19 1.091 12.267 -2.038 1.00 0.00 C ATOM 277 CE LYS A 19 0.277 13.317 -1.213 1.00 0.00 C ATOM 278 NZ LYS A 19 -1.191 13.328 -1.557 1.00 0.00 N ATOM 0 H LYS A 19 2.770 9.545 -5.981 1.00 0.00 H new ATOM 0 HA LYS A 19 2.179 10.042 -3.033 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.040 12.038 -4.107 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.922 11.855 -5.444 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.064 13.562 -3.798 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.039 12.205 -3.907 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.743 11.264 -1.792 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.142 12.319 -1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.394 13.105 -0.150 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.693 14.309 -1.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.726 13.769 -0.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.338 13.870 -2.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.523 12.352 -1.695 1.00 0.00 H new ATOM 292 N CYS A 20 -0.358 9.570 -3.634 1.00 0.00 N ATOM 293 CA CYS A 20 -1.689 9.047 -4.045 1.00 0.00 C ATOM 294 C CYS A 20 -2.498 10.214 -4.631 1.00 0.00 C ATOM 295 O CYS A 20 -3.448 10.621 -4.009 1.00 0.00 O ATOM 296 CB CYS A 20 -2.314 8.474 -2.786 1.00 0.00 C ATOM 297 SG CYS A 20 -1.427 7.147 -1.946 1.00 0.00 S ATOM 0 H CYS A 20 -0.277 9.856 -2.658 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.643 8.272 -4.810 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.449 9.290 -2.076 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.308 8.106 -3.041 1.00 0.00 H new ATOM 302 N ILE A 21 -2.064 10.666 -5.783 1.00 0.00 N ATOM 303 CA ILE A 21 -2.589 11.800 -6.647 1.00 0.00 C ATOM 304 C ILE A 21 -4.009 12.246 -6.614 1.00 0.00 C ATOM 305 O ILE A 21 -4.831 11.582 -6.059 1.00 0.00 O ATOM 306 CB ILE A 21 -2.166 11.464 -8.114 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.652 11.641 -8.198 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.831 12.296 -9.264 1.00 0.00 C ATOM 309 CD1 ILE A 21 -0.194 12.966 -7.572 1.00 0.00 C ATOM 0 H ILE A 21 -1.251 10.232 -6.221 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.140 12.679 -6.185 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.516 10.447 -8.291 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.161 10.811 -7.690 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.340 11.606 -9.242 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.447 11.958 -10.226 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.912 12.157 -9.236 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.598 13.352 -9.131 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.890 13.051 -7.653 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.664 13.798 -8.097 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.482 12.991 -6.521 1.00 0.00 H new ATOM 321 N TYR A 22 -4.293 13.370 -7.224 1.00 0.00 N ATOM 322 CA TYR A 22 -5.683 13.914 -7.221 1.00 0.00 C ATOM 323 C TYR A 22 -6.194 14.306 -8.605 1.00 0.00 C ATOM 324 O TYR A 22 -5.472 14.191 -9.575 1.00 0.00 O ATOM 325 CB TYR A 22 -5.575 15.076 -6.187 1.00 0.00 C ATOM 326 CG TYR A 22 -5.070 14.341 -4.940 1.00 0.00 C ATOM 327 CD1 TYR A 22 -5.887 13.611 -4.091 1.00 0.00 C ATOM 328 CD2 TYR A 22 -3.711 14.338 -4.739 1.00 0.00 C ATOM 329 CE1 TYR A 22 -5.329 12.878 -3.060 1.00 0.00 C ATOM 330 CE2 TYR A 22 -3.167 13.618 -3.729 1.00 0.00 C ATOM 331 CZ TYR A 22 -3.956 12.883 -2.884 1.00 0.00 C ATOM 332 OH TYR A 22 -3.339 12.135 -1.903 1.00 0.00 O ATOM 0 H TYR A 22 -3.613 13.938 -7.729 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.444 13.185 -6.941 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.881 15.851 -6.514 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.536 15.561 -6.015 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.957 13.615 -4.235 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.072 14.914 -5.391 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.960 12.305 -2.396 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.096 13.623 -3.588 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.042 11.281 -2.281 1.00 0.00 H new ATOM 342 N ALA A 23 -7.422 14.751 -8.647 1.00 0.00 N ATOM 343 CA ALA A 23 -8.060 15.170 -9.933 1.00 0.00 C ATOM 344 C ALA A 23 -8.540 16.617 -9.779 1.00 0.00 C ATOM 345 O ALA A 23 -8.273 17.258 -8.781 1.00 0.00 O ATOM 346 CB ALA A 23 -9.252 14.230 -10.222 1.00 0.00 C ATOM 0 H ALA A 23 -8.023 14.844 -7.828 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.355 15.110 -10.762 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.728 14.523 -11.158 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.895 13.203 -10.303 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.975 14.299 -9.410 1.00 0.00 H new ATOM 352 N TRP A 24 -9.235 17.106 -10.773 1.00 0.00 N ATOM 353 CA TRP A 24 -9.742 18.512 -10.687 1.00 0.00 C ATOM 354 C TRP A 24 -10.727 18.539 -9.493 1.00 0.00 C ATOM 355 O TRP A 24 -10.687 19.407 -8.644 1.00 0.00 O ATOM 356 CB TRP A 24 -10.451 18.892 -12.062 1.00 0.00 C ATOM 357 CG TRP A 24 -11.933 19.222 -11.830 1.00 0.00 C ATOM 358 CD1 TRP A 24 -13.047 18.521 -12.230 1.00 0.00 C ATOM 359 CD2 TRP A 24 -12.415 20.289 -11.114 1.00 0.00 C ATOM 360 NE1 TRP A 24 -14.144 19.087 -11.802 1.00 0.00 N ATOM 361 CE2 TRP A 24 -13.797 20.154 -11.124 1.00 0.00 C ATOM 362 CE3 TRP A 24 -11.815 21.356 -10.451 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -14.579 21.091 -10.461 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -12.599 22.295 -9.789 1.00 0.00 C ATOM 365 CH2 TRP A 24 -13.985 22.162 -9.793 1.00 0.00 C ATOM 0 H TRP A 24 -9.472 16.604 -11.629 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.948 19.242 -10.527 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -9.948 19.748 -12.513 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.363 18.063 -12.765 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.018 17.618 -12.822 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -15.096 18.759 -11.965 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.740 21.455 -10.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.654 20.990 -10.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.135 23.123 -9.274 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -14.599 22.887 -9.280 1.00 0.00 H new ATOM 376 N TYR A 25 -11.582 17.552 -9.492 1.00 0.00 N ATOM 377 CA TYR A 25 -12.608 17.422 -8.415 1.00 0.00 C ATOM 378 C TYR A 25 -11.898 16.695 -7.247 1.00 0.00 C ATOM 379 O TYR A 25 -10.734 16.358 -7.353 1.00 0.00 O ATOM 380 CB TYR A 25 -13.794 16.586 -8.977 1.00 0.00 C ATOM 381 CG TYR A 25 -13.363 15.121 -9.199 1.00 0.00 C ATOM 382 CD1 TYR A 25 -13.354 14.241 -8.134 1.00 0.00 C ATOM 383 CD2 TYR A 25 -12.965 14.661 -10.439 1.00 0.00 C ATOM 384 CE1 TYR A 25 -12.958 12.935 -8.289 1.00 0.00 C ATOM 385 CE2 TYR A 25 -12.567 13.346 -10.593 1.00 0.00 C ATOM 386 CZ TYR A 25 -12.560 12.474 -9.522 1.00 0.00 C ATOM 387 OH TYR A 25 -12.163 11.163 -9.677 1.00 0.00 O ATOM 0 H TYR A 25 -11.614 16.820 -10.201 1.00 0.00 H new ATOM 0 HA TYR A 25 -13.006 18.378 -8.074 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.634 16.623 -8.284 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -14.137 17.017 -9.917 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -13.665 14.587 -7.159 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.965 15.328 -11.288 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -12.959 12.268 -7.440 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.257 12.995 -11.566 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.915 11.005 -10.612 1.00 0.00 H new ATOM 397 N ASN A 26 -12.579 16.456 -6.158 1.00 0.00 N ATOM 398 CA ASN A 26 -11.943 15.753 -4.991 1.00 0.00 C ATOM 399 C ASN A 26 -12.794 14.597 -4.437 1.00 0.00 C ATOM 400 O ASN A 26 -13.867 14.328 -4.935 1.00 0.00 O ATOM 401 CB ASN A 26 -11.683 16.783 -3.866 1.00 0.00 C ATOM 402 CG ASN A 26 -10.234 17.295 -3.847 1.00 0.00 C ATOM 403 OD1 ASN A 26 -9.731 17.689 -2.815 1.00 0.00 O ATOM 404 ND2 ASN A 26 -9.512 17.323 -4.931 1.00 0.00 N ATOM 0 H ASN A 26 -13.555 16.717 -6.020 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.012 15.313 -5.349 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -12.360 17.628 -3.991 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -11.915 16.328 -2.903 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.553 17.669 -4.896 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.906 16.999 -5.814 1.00 0.00 H new ATOM 411 N GLN A 27 -12.228 13.995 -3.414 1.00 0.00 N ATOM 412 CA GLN A 27 -12.744 12.829 -2.604 1.00 0.00 C ATOM 413 C GLN A 27 -11.587 11.834 -2.365 1.00 0.00 C ATOM 414 O GLN A 27 -11.205 11.610 -1.233 1.00 0.00 O ATOM 415 CB GLN A 27 -13.894 12.015 -3.309 1.00 0.00 C ATOM 416 CG GLN A 27 -15.319 12.627 -3.101 1.00 0.00 C ATOM 417 CD GLN A 27 -16.393 11.717 -3.729 1.00 0.00 C ATOM 418 OE1 GLN A 27 -16.153 10.459 -3.959 1.00 0.00 O flip ATOM 419 NE2 GLN A 27 -17.492 12.136 -4.021 1.00 0.00 N flip ATOM 0 H GLN A 27 -11.319 14.307 -3.071 1.00 0.00 H new ATOM 0 HA GLN A 27 -13.143 13.260 -1.686 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.685 11.959 -4.377 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.889 10.993 -2.930 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -15.516 12.751 -2.036 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -15.365 13.618 -3.552 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -17.724 13.116 -3.858 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -18.185 11.509 -4.430 1.00 0.00 H new ATOM 428 N GLN A 28 -11.044 11.261 -3.411 1.00 0.00 N ATOM 429 CA GLN A 28 -9.912 10.281 -3.244 1.00 0.00 C ATOM 430 C GLN A 28 -8.690 10.718 -4.041 1.00 0.00 C ATOM 431 O GLN A 28 -8.625 11.847 -4.493 1.00 0.00 O ATOM 432 CB GLN A 28 -10.353 8.849 -3.711 1.00 0.00 C ATOM 433 CG GLN A 28 -11.682 8.418 -3.030 1.00 0.00 C ATOM 434 CD GLN A 28 -12.915 8.928 -3.778 1.00 0.00 C ATOM 435 OE1 GLN A 28 -12.824 9.520 -4.931 1.00 0.00 O flip ATOM 436 NE2 GLN A 28 -14.025 8.788 -3.315 1.00 0.00 N flip ATOM 0 H GLN A 28 -11.332 11.426 -4.376 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.651 10.253 -2.186 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.477 8.839 -4.794 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -9.570 8.129 -3.473 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.721 7.330 -2.971 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.701 8.793 -2.007 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.147 8.329 -2.412 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.838 9.129 -3.828 1.00 0.00 H new ATOM 445 N GLY A 29 -7.757 9.807 -4.187 1.00 0.00 N ATOM 446 CA GLY A 29 -6.512 10.133 -4.939 1.00 0.00 C ATOM 447 C GLY A 29 -5.880 8.943 -5.669 1.00 0.00 C ATOM 448 O GLY A 29 -6.525 7.924 -5.665 1.00 0.00 O ATOM 0 H GLY A 29 -7.807 8.857 -3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.736 10.912 -5.667 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.781 10.547 -4.244 1.00 0.00 H new ATOM 452 N SER A 30 -4.705 9.022 -6.275 1.00 0.00 N ATOM 453 CA SER A 30 -4.131 7.818 -6.975 1.00 0.00 C ATOM 454 C SER A 30 -2.611 7.680 -6.874 1.00 0.00 C ATOM 455 O SER A 30 -1.864 8.612 -7.045 1.00 0.00 O ATOM 456 CB SER A 30 -4.525 7.855 -8.468 1.00 0.00 C ATOM 457 OG SER A 30 -3.996 9.077 -8.975 1.00 0.00 O ATOM 0 H SER A 30 -4.127 9.861 -6.313 1.00 0.00 H new ATOM 0 HA SER A 30 -4.552 6.954 -6.461 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.114 6.999 -9.003 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.608 7.817 -8.589 1.00 0.00 H new ATOM 0 HG SER A 30 -4.214 9.158 -9.927 1.00 0.00 H new ATOM 463 N CYS A 31 -2.161 6.494 -6.601 1.00 0.00 N ATOM 464 CA CYS A 31 -0.699 6.198 -6.468 1.00 0.00 C ATOM 465 C CYS A 31 0.046 6.576 -7.769 1.00 0.00 C ATOM 466 O CYS A 31 0.009 5.774 -8.683 1.00 0.00 O ATOM 467 CB CYS A 31 -0.605 4.702 -6.162 1.00 0.00 C ATOM 468 SG CYS A 31 0.834 3.996 -5.324 1.00 0.00 S ATOM 0 H CYS A 31 -2.763 5.683 -6.458 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.229 6.780 -5.675 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.478 4.446 -5.562 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.707 4.178 -7.112 1.00 0.00 H new ATOM 473 N GLN A 32 0.683 7.719 -7.855 1.00 0.00 N ATOM 474 CA GLN A 32 1.401 8.071 -9.124 1.00 0.00 C ATOM 475 C GLN A 32 2.778 8.524 -8.791 1.00 0.00 C ATOM 476 O GLN A 32 3.012 9.116 -7.752 1.00 0.00 O ATOM 477 CB GLN A 32 0.732 9.221 -9.878 1.00 0.00 C ATOM 478 CG GLN A 32 -0.747 8.919 -10.161 1.00 0.00 C ATOM 479 CD GLN A 32 -0.830 7.968 -11.349 1.00 0.00 C ATOM 480 OE1 GLN A 32 -0.311 6.873 -11.354 1.00 0.00 O ATOM 481 NE2 GLN A 32 -1.476 8.339 -12.409 1.00 0.00 N ATOM 0 H GLN A 32 0.738 8.416 -7.113 1.00 0.00 H new ATOM 0 HA GLN A 32 1.391 7.179 -9.750 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.813 10.137 -9.293 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.256 9.396 -10.818 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.216 8.472 -9.285 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.287 9.841 -10.376 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.925 9.254 -12.438 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.536 7.716 -13.214 1.00 0.00 H new ATOM 490 N THR A 33 3.667 8.253 -9.701 1.00 0.00 N ATOM 491 CA THR A 33 5.058 8.650 -9.461 1.00 0.00 C ATOM 492 C THR A 33 5.397 10.085 -9.756 1.00 0.00 C ATOM 493 O THR A 33 6.254 10.407 -10.563 1.00 0.00 O ATOM 494 CB THR A 33 6.013 7.775 -10.311 1.00 0.00 C ATOM 495 OG1 THR A 33 5.190 6.918 -11.096 1.00 0.00 O ATOM 496 CG2 THR A 33 6.779 6.868 -9.474 1.00 0.00 C ATOM 0 H THR A 33 3.485 7.780 -10.586 1.00 0.00 H new ATOM 0 HA THR A 33 5.184 8.510 -8.387 1.00 0.00 H new ATOM 0 HB THR A 33 6.674 8.430 -10.879 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.755 6.344 -11.655 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.440 6.267 -10.099 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.374 7.443 -8.764 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.099 6.212 -8.930 1.00 0.00 H new ATOM 504 N THR A 34 4.702 10.952 -9.096 1.00 0.00 N ATOM 505 CA THR A 34 5.039 12.356 -9.363 1.00 0.00 C ATOM 506 C THR A 34 4.613 13.211 -8.214 1.00 0.00 C ATOM 507 O THR A 34 3.973 12.711 -7.313 1.00 0.00 O ATOM 508 CB THR A 34 4.374 12.765 -10.707 1.00 0.00 C ATOM 509 OG1 THR A 34 4.801 14.108 -10.930 1.00 0.00 O ATOM 510 CG2 THR A 34 2.853 12.800 -10.556 1.00 0.00 C ATOM 0 H THR A 34 3.959 10.766 -8.423 1.00 0.00 H new ATOM 0 HA THR A 34 6.116 12.494 -9.461 1.00 0.00 H new ATOM 0 HB THR A 34 4.639 12.072 -11.505 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.419 14.438 -11.770 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.400 13.088 -11.505 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.493 11.813 -10.267 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.580 13.525 -9.789 1.00 0.00 H new ATOM 518 N ILE A 35 5.017 14.448 -8.330 1.00 0.00 N ATOM 519 CA ILE A 35 4.792 15.575 -7.371 1.00 0.00 C ATOM 520 C ILE A 35 5.812 15.319 -6.251 1.00 0.00 C ATOM 521 O ILE A 35 6.560 16.181 -5.842 1.00 0.00 O ATOM 522 CB ILE A 35 3.301 15.583 -6.820 1.00 0.00 C ATOM 523 CG1 ILE A 35 2.977 17.087 -6.489 1.00 0.00 C ATOM 524 CG2 ILE A 35 3.124 14.774 -5.501 1.00 0.00 C ATOM 525 CD1 ILE A 35 1.491 17.263 -6.103 1.00 0.00 C ATOM 0 H ILE A 35 5.553 14.749 -9.144 1.00 0.00 H new ATOM 0 HA ILE A 35 4.924 16.552 -7.836 1.00 0.00 H new ATOM 0 HB ILE A 35 2.650 15.129 -7.568 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.611 17.428 -5.671 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.208 17.711 -7.352 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.083 14.822 -5.182 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.404 13.734 -5.671 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.761 15.199 -4.725 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.295 18.312 -5.879 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.859 16.945 -6.932 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.269 16.657 -5.225 1.00 0.00 H new ATOM 537 N THR A 36 5.797 14.113 -5.769 1.00 0.00 N ATOM 538 CA THR A 36 6.711 13.660 -4.688 1.00 0.00 C ATOM 539 C THR A 36 6.882 12.173 -4.994 1.00 0.00 C ATOM 540 O THR A 36 6.852 11.332 -4.118 1.00 0.00 O ATOM 541 CB THR A 36 6.028 13.898 -3.328 1.00 0.00 C ATOM 542 OG1 THR A 36 5.712 15.283 -3.312 1.00 0.00 O ATOM 543 CG2 THR A 36 7.017 13.759 -2.170 1.00 0.00 C ATOM 0 H THR A 36 5.158 13.389 -6.096 1.00 0.00 H new ATOM 0 HA THR A 36 7.668 14.180 -4.643 1.00 0.00 H new ATOM 0 HB THR A 36 5.198 13.200 -3.219 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.269 15.508 -2.467 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.500 13.934 -1.227 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.440 12.754 -2.171 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.817 14.490 -2.285 1.00 0.00 H new ATOM 551 N GLY A 37 7.043 11.888 -6.260 1.00 0.00 N ATOM 552 CA GLY A 37 7.218 10.468 -6.677 1.00 0.00 C ATOM 553 C GLY A 37 8.603 10.226 -7.233 1.00 0.00 C ATOM 554 O GLY A 37 8.803 9.477 -8.168 1.00 0.00 O ATOM 0 H GLY A 37 7.061 12.572 -7.017 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.047 9.812 -5.823 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.472 10.213 -7.430 1.00 0.00 H new ATOM 558 N LEU A 38 9.529 10.899 -6.616 1.00 0.00 N ATOM 559 CA LEU A 38 10.956 10.779 -7.028 1.00 0.00 C ATOM 560 C LEU A 38 11.883 11.075 -5.848 1.00 0.00 C ATOM 561 O LEU A 38 12.749 10.300 -5.498 1.00 0.00 O ATOM 562 CB LEU A 38 11.178 11.758 -8.201 1.00 0.00 C ATOM 563 CG LEU A 38 12.687 11.893 -8.565 1.00 0.00 C ATOM 564 CD1 LEU A 38 13.292 10.510 -8.916 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.815 12.814 -9.790 1.00 0.00 C ATOM 0 H LEU A 38 9.359 11.534 -5.836 1.00 0.00 H new ATOM 0 HA LEU A 38 11.188 9.764 -7.350 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.623 11.412 -9.073 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.779 12.737 -7.937 1.00 0.00 H new ATOM 0 HG LEU A 38 13.223 12.305 -7.710 1.00 0.00 H new ATOM 0 HD11 LEU A 38 14.346 10.627 -9.167 1.00 0.00 H new ATOM 0 HD12 LEU A 38 13.195 9.842 -8.060 1.00 0.00 H new ATOM 0 HD13 LEU A 38 12.761 10.086 -9.768 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.866 12.919 -10.058 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.268 12.382 -10.628 1.00 0.00 H new ATOM 0 HD23 LEU A 38 12.401 13.794 -9.553 1.00 0.00 H new ATOM 577 N PHE A 39 11.666 12.217 -5.260 1.00 0.00 N ATOM 578 CA PHE A 39 12.469 12.690 -4.084 1.00 0.00 C ATOM 579 C PHE A 39 11.546 12.601 -2.858 1.00 0.00 C ATOM 580 O PHE A 39 11.267 13.572 -2.182 1.00 0.00 O ATOM 581 CB PHE A 39 12.919 14.156 -4.353 1.00 0.00 C ATOM 582 CG PHE A 39 11.711 14.980 -4.844 1.00 0.00 C ATOM 583 CD1 PHE A 39 11.325 14.919 -6.172 1.00 0.00 C ATOM 584 CD2 PHE A 39 10.986 15.771 -3.972 1.00 0.00 C ATOM 585 CE1 PHE A 39 10.234 15.631 -6.618 1.00 0.00 C ATOM 586 CE2 PHE A 39 9.895 16.486 -4.420 1.00 0.00 C ATOM 587 CZ PHE A 39 9.520 16.416 -5.741 1.00 0.00 C ATOM 0 H PHE A 39 10.939 12.870 -5.553 1.00 0.00 H new ATOM 0 HA PHE A 39 13.363 12.090 -3.916 1.00 0.00 H new ATOM 0 HB2 PHE A 39 13.328 14.596 -3.443 1.00 0.00 H new ATOM 0 HB3 PHE A 39 13.713 14.173 -5.100 1.00 0.00 H new ATOM 0 HD1 PHE A 39 11.885 14.308 -6.864 1.00 0.00 H new ATOM 0 HD2 PHE A 39 11.276 15.829 -2.933 1.00 0.00 H new ATOM 0 HE1 PHE A 39 9.939 15.574 -7.655 1.00 0.00 H new ATOM 0 HE2 PHE A 39 9.334 17.102 -3.732 1.00 0.00 H new ATOM 0 HZ PHE A 39 8.666 16.977 -6.090 1.00 0.00 H new ATOM 597 N LYS A 40 11.108 11.397 -2.616 1.00 0.00 N ATOM 598 CA LYS A 40 10.188 11.131 -1.470 1.00 0.00 C ATOM 599 C LYS A 40 10.825 10.529 -0.214 1.00 0.00 C ATOM 600 O LYS A 40 10.451 10.939 0.863 1.00 0.00 O ATOM 601 CB LYS A 40 9.069 10.197 -1.988 1.00 0.00 C ATOM 602 CG LYS A 40 8.061 9.868 -0.855 1.00 0.00 C ATOM 603 CD LYS A 40 6.902 9.036 -1.432 1.00 0.00 C ATOM 604 CE LYS A 40 5.963 8.629 -0.277 1.00 0.00 C ATOM 605 NZ LYS A 40 4.763 7.966 -0.854 1.00 0.00 N ATOM 0 H LYS A 40 11.350 10.575 -3.169 1.00 0.00 H new ATOM 0 HA LYS A 40 9.822 12.102 -1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.547 10.672 -2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.506 9.275 -2.371 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.559 9.316 -0.058 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.679 10.789 -0.414 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.356 9.614 -2.177 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.287 8.150 -1.936 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.476 7.954 0.408 1.00 0.00 H new ATOM 0 HE3 LYS A 40 5.670 9.506 0.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.905 8.360 -0.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.736 8.129 -1.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.808 6.944 -0.667 1.00 0.00 H new ATOM 619 N LYS A 41 11.735 9.600 -0.366 1.00 0.00 N ATOM 620 CA LYS A 41 12.394 8.959 0.827 1.00 0.00 C ATOM 621 C LYS A 41 11.312 8.200 1.618 1.00 0.00 C ATOM 622 O LYS A 41 10.860 8.638 2.660 1.00 0.00 O ATOM 623 CB LYS A 41 13.055 10.012 1.783 1.00 0.00 C ATOM 624 CG LYS A 41 14.337 10.621 1.172 1.00 0.00 C ATOM 625 CD LYS A 41 15.051 11.430 2.296 1.00 0.00 C ATOM 626 CE LYS A 41 16.449 11.891 1.829 1.00 0.00 C ATOM 627 NZ LYS A 41 17.147 12.645 2.925 1.00 0.00 N ATOM 0 H LYS A 41 12.056 9.252 -1.269 1.00 0.00 H new ATOM 0 HA LYS A 41 13.181 8.297 0.465 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.341 10.808 1.996 1.00 0.00 H new ATOM 0 HB3 LYS A 41 13.296 9.538 2.734 1.00 0.00 H new ATOM 0 HG2 LYS A 41 14.990 9.836 0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.091 11.269 0.330 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.448 12.297 2.567 1.00 0.00 H new ATOM 0 HD3 LYS A 41 15.145 10.815 3.191 1.00 0.00 H new ATOM 0 HE2 LYS A 41 17.045 11.026 1.538 1.00 0.00 H new ATOM 0 HE3 LYS A 41 16.354 12.524 0.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 18.086 12.948 2.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 16.585 13.481 3.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 17.255 12.029 3.756 1.00 0.00 H new ATOM 641 N CYS A 42 10.938 7.081 1.060 1.00 0.00 N ATOM 642 CA CYS A 42 9.902 6.199 1.665 1.00 0.00 C ATOM 643 C CYS A 42 10.729 4.962 2.104 1.00 0.00 C ATOM 644 O CYS A 42 10.487 3.856 1.651 1.00 0.00 O ATOM 645 CB CYS A 42 8.855 5.904 0.547 1.00 0.00 C ATOM 646 SG CYS A 42 7.198 5.285 0.937 1.00 0.00 S ATOM 647 OXT CYS A 42 11.613 5.213 2.907 1.00 0.00 O ATOM 0 H CYS A 42 11.321 6.732 0.181 1.00 0.00 H new ATOM 0 HA CYS A 42 9.341 6.596 2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.723 6.829 -0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.311 5.182 -0.131 1.00 0.00 H new TER 652 CYS A 42