USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 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 Single : A 1 CYS N :NH3+ -142:sc= 0.132 (180deg=0.00901) USER MOD Single : A 4 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.494) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0.48) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0652 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -88:sc= -0.18 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.502 X(o=-0.5,f=-0.56) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.479 1.614 -5.783 1.00 0.00 N ATOM 2 CA CYS A 1 6.463 1.884 -4.741 1.00 0.00 C ATOM 3 C CYS A 1 5.183 2.550 -5.299 1.00 0.00 C ATOM 4 O CYS A 1 4.942 2.619 -6.509 1.00 0.00 O ATOM 5 CB CYS A 1 7.098 2.708 -3.616 1.00 0.00 C ATOM 6 SG CYS A 1 7.580 4.355 -4.203 1.00 0.00 S ATOM 0 H1 CYS A 1 7.944 0.704 -5.587 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.019 1.574 -6.715 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.189 2.373 -5.780 1.00 0.00 H new ATOM 0 HA CYS A 1 6.130 0.927 -4.339 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.393 2.805 -2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.973 2.186 -3.229 1.00 0.00 H new ATOM 13 N ILE A 2 4.344 2.995 -4.345 1.00 0.00 N ATOM 14 CA ILE A 2 3.009 3.564 -4.632 1.00 0.00 C ATOM 15 C ILE A 2 2.896 5.034 -4.084 1.00 0.00 C ATOM 16 O ILE A 2 3.309 5.262 -2.941 1.00 0.00 O ATOM 17 CB ILE A 2 1.861 2.663 -4.093 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.924 1.175 -4.547 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.446 3.218 -4.438 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.031 0.270 -3.705 1.00 0.00 C ATOM 0 H ILE A 2 4.571 2.971 -3.351 1.00 0.00 H new ATOM 0 HA ILE A 2 2.896 3.600 -5.716 1.00 0.00 H new ATOM 0 HB ILE A 2 2.023 2.689 -3.015 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.625 1.104 -5.593 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.954 0.823 -4.486 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.315 2.549 -4.037 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.326 4.208 -3.998 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.336 3.286 -5.520 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.112 -0.756 -4.063 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.346 0.316 -2.662 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.004 0.602 -3.787 1.00 0.00 H new ATOM 32 N PRO A 3 2.279 6.031 -4.801 1.00 0.00 N ATOM 33 CA PRO A 3 2.021 7.398 -4.255 1.00 0.00 C ATOM 34 C PRO A 3 1.025 7.409 -3.046 1.00 0.00 C ATOM 35 O PRO A 3 0.501 6.358 -2.659 1.00 0.00 O ATOM 36 CB PRO A 3 1.455 8.153 -5.483 1.00 0.00 C ATOM 37 CG PRO A 3 1.788 7.308 -6.710 1.00 0.00 C ATOM 38 CD PRO A 3 1.789 5.875 -6.186 1.00 0.00 C ATOM 0 HA PRO A 3 2.919 7.853 -3.836 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.378 8.291 -5.389 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.898 9.146 -5.565 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.049 7.443 -7.500 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.756 7.580 -7.130 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.793 5.433 -6.215 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.441 5.230 -6.775 1.00 0.00 H new ATOM 46 N LYS A 4 0.747 8.582 -2.439 1.00 0.00 N ATOM 47 CA LYS A 4 -0.147 8.637 -1.251 1.00 0.00 C ATOM 48 C LYS A 4 -1.644 8.575 -1.619 1.00 0.00 C ATOM 49 O LYS A 4 -2.125 9.215 -2.560 1.00 0.00 O ATOM 50 CB LYS A 4 0.126 9.851 -0.331 1.00 0.00 C ATOM 51 CG LYS A 4 0.206 9.330 1.120 1.00 0.00 C ATOM 52 CD LYS A 4 0.097 10.306 2.279 1.00 0.00 C ATOM 53 CE LYS A 4 0.745 11.707 2.213 1.00 0.00 C ATOM 54 NZ LYS A 4 0.035 12.648 1.333 1.00 0.00 N ATOM 0 H LYS A 4 1.115 9.485 -2.738 1.00 0.00 H new ATOM 0 HA LYS A 4 0.099 7.737 -0.688 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.057 10.343 -0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.668 10.591 -0.429 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.584 8.589 1.243 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.155 8.805 1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.966 10.456 2.469 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.510 9.806 3.155 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.787 12.125 3.219 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.774 11.606 1.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.297 13.623 1.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.297 12.463 0.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.991 12.525 1.449 1.00 0.00 H new ATOM 68 N TRP A 5 -2.346 7.755 -0.818 1.00 0.00 N ATOM 69 CA TRP A 5 -3.793 7.402 -1.003 1.00 0.00 C ATOM 70 C TRP A 5 -4.110 6.873 -2.442 1.00 0.00 C ATOM 71 O TRP A 5 -4.996 7.341 -3.164 1.00 0.00 O ATOM 72 CB TRP A 5 -4.721 8.568 -0.539 1.00 0.00 C ATOM 73 CG TRP A 5 -4.611 8.803 0.978 1.00 0.00 C ATOM 74 CD1 TRP A 5 -3.481 9.398 1.569 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.247 8.124 2.004 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.390 9.126 2.938 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.492 8.327 3.189 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.303 7.175 1.981 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -4.793 7.588 4.354 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.596 6.477 3.152 1.00 0.00 C ATOM 81 CH2 TRP A 5 -5.852 6.680 4.322 1.00 0.00 C ATOM 0 H TRP A 5 -1.930 7.303 -0.004 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.012 6.558 -0.350 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.454 9.481 -1.071 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.754 8.338 -0.799 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.765 9.997 1.027 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.678 9.442 3.597 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.867 6.998 1.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.213 7.723 5.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.410 5.768 3.157 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.102 6.124 5.214 1.00 0.00 H new ATOM 92 N ASN A 6 -3.302 5.868 -2.804 1.00 0.00 N ATOM 93 CA ASN A 6 -3.314 5.164 -4.095 1.00 0.00 C ATOM 94 C ASN A 6 -3.251 3.666 -3.754 1.00 0.00 C ATOM 95 O ASN A 6 -2.566 3.212 -2.830 1.00 0.00 O ATOM 96 CB ASN A 6 -2.160 5.616 -5.033 1.00 0.00 C ATOM 97 CG ASN A 6 -2.402 6.935 -5.787 1.00 0.00 C ATOM 98 OD1 ASN A 6 -2.464 8.014 -5.200 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.513 6.879 -7.105 1.00 0.00 N ATOM 0 H ASN A 6 -2.587 5.505 -2.174 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.216 5.397 -4.661 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.251 5.717 -4.440 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.978 4.828 -5.763 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.651 7.735 -7.642 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.460 5.980 -7.583 1.00 0.00 H new ATOM 106 N ARG A 7 -3.966 2.895 -4.573 1.00 0.00 N ATOM 107 CA ARG A 7 -4.183 1.462 -4.334 1.00 0.00 C ATOM 108 C ARG A 7 -2.920 0.556 -4.236 1.00 0.00 C ATOM 109 O ARG A 7 -1.983 0.677 -5.027 1.00 0.00 O ATOM 110 CB ARG A 7 -5.185 0.962 -5.402 1.00 0.00 C ATOM 111 CG ARG A 7 -5.684 -0.434 -5.014 1.00 0.00 C ATOM 112 CD ARG A 7 -6.901 -0.986 -5.786 1.00 0.00 C ATOM 113 NE ARG A 7 -8.154 -0.204 -5.596 1.00 0.00 N ATOM 114 CZ ARG A 7 -8.963 -0.279 -4.519 1.00 0.00 C ATOM 115 NH1 ARG A 7 -8.752 -1.083 -3.481 1.00 0.00 N ATOM 116 NH2 ARG A 7 -10.031 0.496 -4.492 1.00 0.00 N ATOM 0 H ARG A 7 -4.412 3.243 -5.422 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.581 1.372 -3.323 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.025 1.652 -5.481 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.706 0.931 -6.380 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.858 -1.135 -5.138 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.934 -0.421 -3.953 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.661 -1.012 -6.849 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.078 -2.015 -5.474 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.422 0.440 -6.340 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.936 -1.694 -3.467 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.406 -1.088 -2.699 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.223 1.126 -5.270 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.664 0.464 -3.693 1.00 0.00 H new ATOM 130 N CYS A 8 -3.000 -0.378 -3.263 1.00 0.00 N ATOM 131 CA CYS A 8 -1.961 -1.368 -2.964 1.00 0.00 C ATOM 132 C CYS A 8 -2.537 -2.811 -2.930 1.00 0.00 C ATOM 133 O CYS A 8 -3.741 -3.038 -2.763 1.00 0.00 O ATOM 134 CB CYS A 8 -1.328 -0.951 -1.616 1.00 0.00 C ATOM 135 SG CYS A 8 0.080 -2.007 -1.246 1.00 0.00 S ATOM 0 H CYS A 8 -3.813 -0.460 -2.652 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.201 -1.387 -3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.010 0.091 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.068 -1.025 -0.819 1.00 0.00 H new ATOM 140 N GLY A 9 -1.634 -3.794 -3.076 1.00 0.00 N ATOM 141 CA GLY A 9 -1.981 -5.211 -2.950 1.00 0.00 C ATOM 142 C GLY A 9 -0.727 -6.106 -2.997 1.00 0.00 C ATOM 143 O GLY A 9 -0.485 -6.637 -4.079 1.00 0.00 O ATOM 0 H GLY A 9 -0.650 -3.626 -3.283 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.511 -5.375 -2.012 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.661 -5.493 -3.754 1.00 0.00 H new ATOM 147 N PRO A 10 0.073 -6.346 -1.914 1.00 0.00 N ATOM 148 CA PRO A 10 1.277 -7.223 -1.961 1.00 0.00 C ATOM 149 C PRO A 10 1.122 -8.710 -2.326 1.00 0.00 C ATOM 150 O PRO A 10 2.034 -9.284 -2.929 1.00 0.00 O ATOM 151 CB PRO A 10 1.867 -7.110 -0.544 1.00 0.00 C ATOM 152 CG PRO A 10 0.756 -6.549 0.343 1.00 0.00 C ATOM 153 CD PRO A 10 -0.125 -5.730 -0.593 1.00 0.00 C ATOM 0 HA PRO A 10 1.887 -6.869 -2.792 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.198 -8.084 -0.183 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.738 -6.454 -0.537 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.189 -7.350 0.818 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.164 -5.930 1.142 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.171 -5.769 -0.289 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.167 -4.680 -0.596 1.00 0.00 H new ATOM 161 N LYS A 11 0.006 -9.339 -1.932 1.00 0.00 N ATOM 162 CA LYS A 11 -0.316 -10.711 -2.357 1.00 0.00 C ATOM 163 C LYS A 11 -0.550 -10.852 -3.910 1.00 0.00 C ATOM 164 O LYS A 11 -0.525 -11.974 -4.424 1.00 0.00 O ATOM 165 CB LYS A 11 -1.511 -11.177 -1.502 1.00 0.00 C ATOM 166 CG LYS A 11 -1.259 -11.495 -0.016 1.00 0.00 C ATOM 167 CD LYS A 11 -0.090 -12.466 0.263 1.00 0.00 C ATOM 168 CE LYS A 11 0.028 -12.943 1.715 1.00 0.00 C ATOM 169 NZ LYS A 11 0.413 -11.879 2.663 1.00 0.00 N ATOM 0 H LYS A 11 -0.692 -8.919 -1.318 1.00 0.00 H new ATOM 0 HA LYS A 11 0.538 -11.366 -2.186 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.278 -10.405 -1.552 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.927 -12.070 -1.968 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.067 -10.560 0.511 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.170 -11.918 0.407 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.201 -13.338 -0.381 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.843 -11.978 -0.019 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.927 -13.367 2.027 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.764 -13.745 1.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.473 -12.274 3.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.338 -11.489 2.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.300 -11.123 2.644 1.00 0.00 H new ATOM 183 N MET A 12 -0.745 -9.720 -4.634 1.00 0.00 N ATOM 184 CA MET A 12 -0.845 -9.626 -6.087 1.00 0.00 C ATOM 185 C MET A 12 0.518 -9.110 -6.661 1.00 0.00 C ATOM 186 O MET A 12 1.237 -9.873 -7.312 1.00 0.00 O ATOM 187 CB MET A 12 -2.101 -8.770 -6.405 1.00 0.00 C ATOM 188 CG MET A 12 -2.564 -8.831 -7.860 1.00 0.00 C ATOM 189 SD MET A 12 -1.431 -7.933 -8.944 1.00 0.00 S ATOM 190 CE MET A 12 -2.217 -8.207 -10.544 1.00 0.00 C ATOM 0 H MET A 12 -0.840 -8.810 -4.183 1.00 0.00 H new ATOM 0 HA MET A 12 -0.997 -10.584 -6.585 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.919 -9.098 -5.764 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.891 -7.732 -6.148 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.630 -9.871 -8.180 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.565 -8.407 -7.944 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.637 -7.714 -11.324 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.264 -9.277 -10.748 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.227 -7.796 -10.529 1.00 0.00 H new ATOM 200 N ASP A 13 0.862 -7.831 -6.402 1.00 0.00 N ATOM 201 CA ASP A 13 2.056 -7.129 -6.951 1.00 0.00 C ATOM 202 C ASP A 13 3.428 -7.185 -6.261 1.00 0.00 C ATOM 203 O ASP A 13 4.471 -7.076 -6.913 1.00 0.00 O ATOM 204 CB ASP A 13 1.600 -5.660 -7.229 1.00 0.00 C ATOM 205 CG ASP A 13 1.069 -4.794 -6.061 1.00 0.00 C ATOM 206 OD1 ASP A 13 1.671 -4.620 -5.004 1.00 0.00 O ATOM 207 OD2 ASP A 13 -0.162 -4.255 -6.336 1.00 0.00 O ATOM 0 H ASP A 13 0.305 -7.236 -5.789 1.00 0.00 H new ATOM 0 HA ASP A 13 2.330 -7.720 -7.825 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.447 -5.133 -7.668 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.819 -5.698 -7.989 1.00 0.00 H new ATOM 213 N GLY A 14 3.397 -7.381 -4.967 1.00 0.00 N ATOM 214 CA GLY A 14 4.576 -7.324 -4.083 1.00 0.00 C ATOM 215 C GLY A 14 5.321 -5.975 -4.101 1.00 0.00 C ATOM 216 O GLY A 14 6.545 -5.929 -4.242 1.00 0.00 O ATOM 0 H GLY A 14 2.534 -7.592 -4.467 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.260 -7.537 -3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.271 -8.113 -4.373 1.00 0.00 H new ATOM 220 N VAL A 15 4.529 -4.899 -3.988 1.00 0.00 N ATOM 221 CA VAL A 15 4.984 -3.517 -4.104 1.00 0.00 C ATOM 222 C VAL A 15 4.261 -2.774 -2.949 1.00 0.00 C ATOM 223 O VAL A 15 3.148 -2.273 -3.168 1.00 0.00 O ATOM 224 CB VAL A 15 4.690 -2.895 -5.512 1.00 0.00 C ATOM 225 CG1 VAL A 15 5.087 -1.406 -5.604 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.350 -3.645 -6.686 1.00 0.00 C ATOM 0 H VAL A 15 3.528 -4.974 -3.808 1.00 0.00 H new ATOM 0 HA VAL A 15 6.068 -3.437 -4.020 1.00 0.00 H new ATOM 0 HB VAL A 15 3.609 -2.995 -5.608 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.860 -1.030 -6.602 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.527 -0.834 -4.864 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.155 -1.302 -5.411 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.096 -3.149 -7.623 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.432 -3.643 -6.556 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.989 -4.673 -6.710 1.00 0.00 H new ATOM 236 N PRO A 16 4.844 -2.652 -1.726 1.00 0.00 N ATOM 237 CA PRO A 16 4.249 -1.821 -0.656 1.00 0.00 C ATOM 238 C PRO A 16 4.419 -0.306 -1.007 1.00 0.00 C ATOM 239 O PRO A 16 4.979 0.073 -2.046 1.00 0.00 O ATOM 240 CB PRO A 16 4.969 -2.334 0.606 1.00 0.00 C ATOM 241 CG PRO A 16 6.286 -2.931 0.115 1.00 0.00 C ATOM 242 CD PRO A 16 5.983 -3.476 -1.284 1.00 0.00 C ATOM 0 HA PRO A 16 3.171 -1.902 -0.514 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.146 -1.523 1.313 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.368 -3.082 1.123 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.072 -2.177 0.082 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.632 -3.723 0.780 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.839 -3.371 -1.951 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.727 -4.535 -1.257 1.00 0.00 H new ATOM 250 N CYS A 17 3.896 0.579 -0.154 1.00 0.00 N ATOM 251 CA CYS A 17 3.880 2.019 -0.428 1.00 0.00 C ATOM 252 C CYS A 17 5.271 2.635 -0.175 1.00 0.00 C ATOM 253 O CYS A 17 6.213 2.015 0.339 1.00 0.00 O ATOM 254 CB CYS A 17 2.738 2.588 0.362 1.00 0.00 C ATOM 255 SG CYS A 17 1.233 1.730 -0.107 1.00 0.00 S ATOM 0 H CYS A 17 3.475 0.321 0.739 1.00 0.00 H new ATOM 0 HA CYS A 17 3.699 2.262 -1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.922 2.472 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.640 3.656 0.169 1.00 0.00 H new ATOM 260 N CYS A 18 5.367 3.890 -0.596 1.00 0.00 N ATOM 261 CA CYS A 18 6.661 4.622 -0.602 1.00 0.00 C ATOM 262 C CYS A 18 7.133 5.066 0.822 1.00 0.00 C ATOM 263 O CYS A 18 6.659 4.541 1.830 1.00 0.00 O ATOM 264 CB CYS A 18 6.600 5.773 -1.645 1.00 0.00 C ATOM 265 SG CYS A 18 8.068 5.547 -2.669 1.00 0.00 S ATOM 0 H CYS A 18 4.576 4.435 -0.940 1.00 0.00 H new ATOM 0 HA CYS A 18 7.447 3.935 -0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.689 5.718 -2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.604 6.748 -1.158 1.00 0.00 H new ATOM 270 N GLU A 19 8.163 5.927 0.904 1.00 0.00 N ATOM 271 CA GLU A 19 8.646 6.538 2.163 1.00 0.00 C ATOM 272 C GLU A 19 8.226 8.037 2.129 1.00 0.00 C ATOM 273 O GLU A 19 8.532 8.703 1.129 1.00 0.00 O ATOM 274 CB GLU A 19 10.170 6.354 2.365 1.00 0.00 C ATOM 275 CG GLU A 19 10.519 4.985 2.981 1.00 0.00 C ATOM 276 CD GLU A 19 12.023 4.711 3.025 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.626 4.099 2.145 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.612 5.225 4.152 1.00 0.00 O ATOM 0 H GLU A 19 8.694 6.225 0.086 1.00 0.00 H new ATOM 0 HA GLU A 19 8.197 6.039 3.022 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.676 6.457 1.405 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.547 7.147 3.011 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.117 4.936 3.993 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.030 4.199 2.406 1.00 0.00 H new ATOM 286 N PRO A 20 7.551 8.629 3.157 1.00 0.00 N ATOM 287 CA PRO A 20 7.228 7.991 4.482 1.00 0.00 C ATOM 288 C PRO A 20 5.967 7.060 4.619 1.00 0.00 C ATOM 289 O PRO A 20 5.531 6.765 5.736 1.00 0.00 O ATOM 290 CB PRO A 20 6.997 9.284 5.305 1.00 0.00 C ATOM 291 CG PRO A 20 6.263 10.208 4.323 1.00 0.00 C ATOM 292 CD PRO A 20 7.066 10.019 3.045 1.00 0.00 C ATOM 0 HA PRO A 20 8.009 7.284 4.760 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.400 9.091 6.197 1.00 0.00 H new ATOM 0 HB3 PRO A 20 7.938 9.720 5.639 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.220 9.920 4.195 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.268 11.245 4.658 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.450 10.161 2.157 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.890 10.729 2.978 1.00 0.00 H new ATOM 300 N TYR A 21 5.413 6.581 3.501 1.00 0.00 N ATOM 301 CA TYR A 21 4.134 5.842 3.438 1.00 0.00 C ATOM 302 C TYR A 21 4.212 4.342 3.802 1.00 0.00 C ATOM 303 O TYR A 21 5.277 3.793 4.101 1.00 0.00 O ATOM 304 CB TYR A 21 3.538 6.060 2.001 1.00 0.00 C ATOM 305 CG TYR A 21 3.539 7.468 1.369 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.531 8.623 2.161 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.647 7.586 -0.018 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.708 9.872 1.582 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.781 8.844 -0.600 1.00 0.00 C ATOM 310 CZ TYR A 21 3.826 9.985 0.199 1.00 0.00 C ATOM 311 OH TYR A 21 3.986 11.219 -0.375 1.00 0.00 O ATOM 0 H TYR A 21 5.849 6.696 2.586 1.00 0.00 H new ATOM 0 HA TYR A 21 3.482 6.246 4.212 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.079 5.400 1.323 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.504 5.716 2.024 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.386 8.541 3.228 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.627 6.703 -0.639 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.754 10.755 2.203 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.850 8.936 -1.674 1.00 0.00 H new ATOM 0 HH TYR A 21 4.054 11.121 -1.348 1.00 0.00 H new ATOM 321 N THR A 22 3.030 3.702 3.788 1.00 0.00 N ATOM 322 CA THR A 22 2.914 2.247 3.986 1.00 0.00 C ATOM 323 C THR A 22 1.493 1.791 3.548 1.00 0.00 C ATOM 324 O THR A 22 0.440 2.303 3.937 1.00 0.00 O ATOM 325 CB THR A 22 3.163 1.718 5.428 1.00 0.00 C ATOM 326 OG1 THR A 22 4.009 2.540 6.227 1.00 0.00 O ATOM 327 CG2 THR A 22 3.727 0.287 5.483 1.00 0.00 C ATOM 0 H THR A 22 2.137 4.173 3.641 1.00 0.00 H new ATOM 0 HA THR A 22 3.716 1.826 3.379 1.00 0.00 H new ATOM 0 HB THR A 22 2.156 1.734 5.844 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.112 2.138 7.115 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.872 -0.007 6.522 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.027 -0.399 5.006 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.682 0.252 4.959 1.00 0.00 H new ATOM 335 N CYS A 23 1.578 0.691 2.820 1.00 0.00 N ATOM 336 CA CYS A 23 0.453 -0.086 2.290 1.00 0.00 C ATOM 337 C CYS A 23 -0.451 -0.744 3.356 1.00 0.00 C ATOM 338 O CYS A 23 -0.036 -1.680 4.049 1.00 0.00 O ATOM 339 CB CYS A 23 1.200 -1.155 1.458 1.00 0.00 C ATOM 340 SG CYS A 23 0.117 -2.347 0.715 1.00 0.00 S ATOM 0 H CYS A 23 2.479 0.288 2.565 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.254 0.538 1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.776 -0.660 0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.913 -1.672 2.100 1.00 0.00 H new ATOM 345 N THR A 24 -1.698 -0.247 3.448 1.00 0.00 N ATOM 346 CA THR A 24 -2.737 -0.844 4.328 1.00 0.00 C ATOM 347 C THR A 24 -3.677 -1.839 3.548 1.00 0.00 C ATOM 348 O THR A 24 -4.907 -1.756 3.631 1.00 0.00 O ATOM 349 CB THR A 24 -3.456 0.299 5.123 1.00 0.00 C ATOM 350 OG1 THR A 24 -4.163 -0.305 6.201 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.461 1.225 4.405 1.00 0.00 C ATOM 0 H THR A 24 -2.018 0.568 2.925 1.00 0.00 H new ATOM 0 HA THR A 24 -2.276 -1.489 5.076 1.00 0.00 H new ATOM 0 HB THR A 24 -2.631 0.963 5.381 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.623 0.388 6.719 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.856 1.953 5.114 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.957 1.747 3.591 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.280 0.630 4.002 1.00 0.00 H new ATOM 359 N SER A 25 -3.076 -2.824 2.838 1.00 0.00 N ATOM 360 CA SER A 25 -3.778 -3.776 1.963 1.00 0.00 C ATOM 361 C SER A 25 -3.299 -5.258 2.175 1.00 0.00 C ATOM 362 O SER A 25 -2.553 -5.589 3.102 1.00 0.00 O ATOM 363 CB SER A 25 -3.505 -3.310 0.514 1.00 0.00 C ATOM 364 OG SER A 25 -2.172 -3.530 0.107 1.00 0.00 O ATOM 0 H SER A 25 -2.068 -2.977 2.863 1.00 0.00 H new ATOM 0 HA SER A 25 -4.843 -3.782 2.194 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.178 -3.836 -0.164 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.734 -2.248 0.430 1.00 0.00 H new ATOM 0 HG SER A 25 -1.624 -2.755 0.349 1.00 0.00 H new ATOM 370 N ASP A 26 -3.748 -6.145 1.270 1.00 0.00 N ATOM 371 CA ASP A 26 -3.323 -7.566 1.164 1.00 0.00 C ATOM 372 C ASP A 26 -3.476 -7.807 -0.361 1.00 0.00 C ATOM 373 O ASP A 26 -2.482 -7.992 -1.061 1.00 0.00 O ATOM 374 CB ASP A 26 -4.101 -8.505 2.105 1.00 0.00 C ATOM 375 CG ASP A 26 -3.636 -9.963 2.127 1.00 0.00 C ATOM 376 OD1 ASP A 26 -2.667 -10.353 2.777 1.00 0.00 O ATOM 377 OD2 ASP A 26 -4.426 -10.772 1.355 1.00 0.00 O ATOM 0 H ASP A 26 -4.440 -5.891 0.565 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.311 -7.783 1.506 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -4.037 -8.108 3.118 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.153 -8.483 1.820 1.00 0.00 H new ATOM 383 N TYR A 27 -4.717 -7.740 -0.860 1.00 0.00 N ATOM 384 CA TYR A 27 -5.068 -7.786 -2.276 1.00 0.00 C ATOM 385 C TYR A 27 -5.561 -6.419 -2.843 1.00 0.00 C ATOM 386 O TYR A 27 -5.163 -6.035 -3.947 1.00 0.00 O ATOM 387 CB TYR A 27 -6.114 -8.889 -2.476 1.00 0.00 C ATOM 388 CG TYR A 27 -5.539 -10.309 -2.645 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.885 -10.677 -3.827 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.616 -11.228 -1.592 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.300 -11.936 -3.945 1.00 0.00 C ATOM 392 CE2 TYR A 27 -5.034 -12.487 -1.712 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.385 -12.845 -2.892 1.00 0.00 C ATOM 394 OH TYR A 27 -3.801 -14.080 -3.007 1.00 0.00 O ATOM 0 H TYR A 27 -5.535 -7.648 -0.258 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.165 -8.011 -2.844 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.791 -8.887 -1.621 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.711 -8.648 -3.356 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.834 -9.981 -4.652 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.130 -10.959 -0.681 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.781 -12.207 -4.852 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.086 -13.186 -0.891 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.952 -14.591 -2.184 1.00 0.00 H new ATOM 404 N TYR A 28 -6.463 -5.729 -2.119 1.00 0.00 N ATOM 405 CA TYR A 28 -7.136 -4.510 -2.527 1.00 0.00 C ATOM 406 C TYR A 28 -7.316 -3.634 -1.251 1.00 0.00 C ATOM 407 O TYR A 28 -8.225 -3.826 -0.438 1.00 0.00 O ATOM 408 CB TYR A 28 -8.440 -4.909 -3.264 1.00 0.00 C ATOM 409 CG TYR A 28 -9.588 -5.648 -2.530 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.572 -7.042 -2.414 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.671 -4.932 -2.004 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.605 -7.708 -1.759 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.704 -5.598 -1.348 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.669 -6.985 -1.225 1.00 0.00 C ATOM 415 OH TYR A 28 -12.687 -7.641 -0.581 1.00 0.00 O ATOM 0 H TYR A 28 -6.747 -6.034 -1.188 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.576 -3.902 -3.237 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.864 -3.994 -3.676 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.149 -5.534 -4.108 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.753 -7.606 -2.835 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.705 -3.858 -2.108 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.581 -8.784 -1.665 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.531 -5.039 -0.935 1.00 0.00 H new ATOM 0 HH TYR A 28 -13.349 -6.990 -0.267 1.00 0.00 H new ATOM 425 N GLY A 29 -6.400 -2.679 -1.090 1.00 0.00 N ATOM 426 CA GLY A 29 -6.434 -1.666 -0.025 1.00 0.00 C ATOM 427 C GLY A 29 -5.877 -0.364 -0.579 1.00 0.00 C ATOM 428 O GLY A 29 -6.191 0.005 -1.712 1.00 0.00 O ATOM 0 H GLY A 29 -5.594 -2.583 -1.708 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.455 -1.521 0.328 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.845 -1.996 0.831 1.00 0.00 H new ATOM 432 N ASN A 30 -5.110 0.367 0.232 1.00 0.00 N ATOM 433 CA ASN A 30 -4.497 1.650 -0.231 1.00 0.00 C ATOM 434 C ASN A 30 -3.271 2.063 0.630 1.00 0.00 C ATOM 435 O ASN A 30 -3.090 1.626 1.762 1.00 0.00 O ATOM 436 CB ASN A 30 -5.496 2.859 -0.298 1.00 0.00 C ATOM 437 CG ASN A 30 -6.718 2.809 -1.235 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.615 3.048 -2.438 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.893 2.501 -0.705 1.00 0.00 N ATOM 0 H ASN A 30 -4.891 0.115 1.196 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.178 1.429 -1.250 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.871 3.024 0.712 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.917 3.741 -0.571 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.724 2.460 -1.295 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.967 2.305 0.293 1.00 0.00 H new ATOM 446 N CYS A 31 -2.439 2.958 0.077 1.00 0.00 N ATOM 447 CA CYS A 31 -1.289 3.566 0.781 1.00 0.00 C ATOM 448 C CYS A 31 -1.706 4.661 1.793 1.00 0.00 C ATOM 449 O CYS A 31 -2.637 5.442 1.567 1.00 0.00 O ATOM 450 CB CYS A 31 -0.356 4.181 -0.259 1.00 0.00 C ATOM 451 SG CYS A 31 0.245 2.903 -1.329 1.00 0.00 S ATOM 0 H CYS A 31 -2.543 3.287 -0.883 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.797 2.777 1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.885 4.938 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.478 4.682 0.233 1.00 0.00 H new ATOM 456 N SER A 32 -0.957 4.706 2.902 1.00 0.00 N ATOM 457 CA SER A 32 -1.106 5.738 3.941 1.00 0.00 C ATOM 458 C SER A 32 0.298 6.169 4.412 1.00 0.00 C ATOM 459 O SER A 32 0.856 7.187 4.000 1.00 0.00 O ATOM 460 CB SER A 32 -2.043 5.257 5.057 1.00 0.00 C ATOM 461 OG SER A 32 -2.194 6.240 6.074 1.00 0.00 O ATOM 462 OXT SER A 32 0.854 5.305 5.325 1.00 0.00 O ATOM 0 H SER A 32 -0.226 4.025 3.107 1.00 0.00 H new ATOM 0 HA SER A 32 -1.592 6.629 3.545 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.019 5.016 4.635 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.649 4.339 5.493 1.00 0.00 H new ATOM 0 HG SER A 32 -2.798 5.902 6.768 1.00 0.00 H new TER 469 SER A 32