USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=16 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+ -149:sc= -0.675! (180deg=-0.765!) USER MOD Set 1.2: A 36 THR OG1 : rot -130:sc= -0.931! USER MOD Single : A 1 CYS N :NH3+ 167:sc= -0.978! (180deg=-1.34!) USER MOD Single : A 3 LYS NZ :NH3+ -144:sc= 0.392 (180deg=-0.405!) USER MOD Single : A 4 LYS NZ :NH3+ -131:sc= -0.106 (180deg=-2.45!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= 0.773 (180deg=0.624) USER MOD Single : A 11 ASN : amide:sc= 0.14 K(o=0.14,f=-2.8!) USER MOD Single : A 18 MET CE :methyl -133:sc= -4.79! (180deg=-7.79!) USER MOD Single : A 22 TYR OH : rot 28:sc= 0.262 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.0909 X(o=-0.091,f=-0.091) USER MOD Single : A 27 GLN :FLIP amide:sc= 0 F(o=-0.72,f=0) USER MOD Single : A 28 GLN :FLIP amide:sc= -2.72 F(o=-3.5,f=-2.7) USER MOD Single : A 30 SER OG : rot -92:sc= -0.686! USER MOD Single : A 32 GLN : amide:sc= -0.415 X(o=-0.41,f=-0.79) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.144 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.334! USER MOD Single : A 40 LYS NZ :NH3+ -123:sc= 2.18 (180deg=-1.7) USER MOD Single : A 41 LYS NZ :NH3+ 138:sc= 0.871 (180deg=-0.361) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.241 -0.783 -0.394 1.00 0.00 N ATOM 2 CA CYS A 1 2.001 -0.951 -1.671 1.00 0.00 C ATOM 3 C CYS A 1 1.092 -1.231 -2.894 1.00 0.00 C ATOM 4 O CYS A 1 0.817 -2.376 -3.195 1.00 0.00 O ATOM 5 CB CYS A 1 3.034 -2.104 -1.547 1.00 0.00 C ATOM 6 SG CYS A 1 3.708 -2.828 -3.068 1.00 0.00 S ATOM 0 H1 CYS A 1 1.900 -0.819 0.410 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.751 0.135 -0.399 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.542 -1.548 -0.303 1.00 0.00 H new ATOM 0 HA CYS A 1 2.505 0.000 -1.840 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.872 -1.736 -0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.568 -2.907 -0.976 1.00 0.00 H new ATOM 13 N ALA A 2 0.645 -0.204 -3.575 1.00 0.00 N ATOM 14 CA ALA A 2 -0.235 -0.405 -4.774 1.00 0.00 C ATOM 15 C ALA A 2 0.613 -0.032 -5.998 1.00 0.00 C ATOM 16 O ALA A 2 1.614 0.644 -5.852 1.00 0.00 O ATOM 17 CB ALA A 2 -1.465 0.512 -4.680 1.00 0.00 C ATOM 0 H ALA A 2 0.851 0.770 -3.353 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.592 -1.433 -4.840 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.099 0.361 -5.554 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.028 0.274 -3.777 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.141 1.552 -4.642 1.00 0.00 H new ATOM 23 N LYS A 3 0.181 -0.474 -7.156 1.00 0.00 N ATOM 24 CA LYS A 3 0.932 -0.187 -8.438 1.00 0.00 C ATOM 25 C LYS A 3 0.091 0.697 -9.381 1.00 0.00 C ATOM 26 O LYS A 3 -0.192 0.304 -10.498 1.00 0.00 O ATOM 27 CB LYS A 3 1.273 -1.528 -9.200 1.00 0.00 C ATOM 28 CG LYS A 3 2.406 -2.421 -8.622 1.00 0.00 C ATOM 29 CD LYS A 3 2.125 -2.911 -7.184 1.00 0.00 C ATOM 30 CE LYS A 3 2.974 -2.104 -6.200 1.00 0.00 C ATOM 31 NZ LYS A 3 4.436 -2.366 -6.365 1.00 0.00 N ATOM 0 H LYS A 3 -0.667 -1.027 -7.277 1.00 0.00 H new ATOM 0 HA LYS A 3 1.851 0.331 -8.163 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.364 -2.128 -9.246 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.538 -1.272 -10.226 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.545 -3.285 -9.272 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.341 -1.861 -8.631 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.067 -2.796 -6.949 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.357 -3.972 -7.097 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.779 -1.041 -6.342 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.676 -2.349 -5.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.899 -2.348 -5.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.574 -3.299 -6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.853 -1.633 -6.974 1.00 0.00 H new ATOM 45 N LYS A 4 -0.275 1.865 -8.906 1.00 0.00 N ATOM 46 CA LYS A 4 -1.107 2.812 -9.740 1.00 0.00 C ATOM 47 C LYS A 4 -2.425 2.019 -10.055 1.00 0.00 C ATOM 48 O LYS A 4 -2.628 0.938 -9.534 1.00 0.00 O ATOM 49 CB LYS A 4 -0.318 3.175 -11.069 1.00 0.00 C ATOM 50 CG LYS A 4 -0.943 4.402 -11.837 1.00 0.00 C ATOM 51 CD LYS A 4 -1.995 4.003 -12.942 1.00 0.00 C ATOM 52 CE LYS A 4 -3.078 5.134 -13.058 1.00 0.00 C ATOM 53 NZ LYS A 4 -4.380 4.613 -13.602 1.00 0.00 N ATOM 0 H LYS A 4 -0.036 2.210 -7.976 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.324 3.753 -9.234 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.719 3.399 -10.820 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.308 2.307 -11.728 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.424 5.062 -11.115 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.140 4.972 -12.304 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.497 3.861 -13.901 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.468 3.055 -12.685 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.246 5.577 -12.076 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.706 5.927 -13.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.706 5.230 -14.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.243 3.648 -13.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.092 4.600 -12.844 1.00 0.00 H new ATOM 67 N ARG A 5 -3.283 2.575 -10.872 1.00 0.00 N ATOM 68 CA ARG A 5 -4.596 1.970 -11.313 1.00 0.00 C ATOM 69 C ARG A 5 -5.608 1.971 -10.175 1.00 0.00 C ATOM 70 O ARG A 5 -6.715 2.441 -10.350 1.00 0.00 O ATOM 71 CB ARG A 5 -4.322 0.519 -11.862 1.00 0.00 C ATOM 72 CG ARG A 5 -5.607 -0.050 -12.528 1.00 0.00 C ATOM 73 CD ARG A 5 -5.262 -1.272 -13.415 1.00 0.00 C ATOM 74 NE ARG A 5 -4.510 -0.803 -14.633 1.00 0.00 N ATOM 75 CZ ARG A 5 -4.948 -1.107 -15.822 1.00 0.00 C ATOM 76 NH1 ARG A 5 -4.534 -2.214 -16.361 1.00 0.00 N ATOM 77 NH2 ARG A 5 -5.773 -0.289 -16.400 1.00 0.00 N ATOM 0 H ARG A 5 -3.118 3.493 -11.284 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.033 2.571 -12.111 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.508 0.543 -12.586 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.005 -0.133 -11.048 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.323 -0.341 -11.760 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.083 0.722 -13.132 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.659 -1.986 -12.853 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.174 -1.789 -13.713 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.660 -0.249 -14.527 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.885 -2.816 -15.855 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.858 -2.481 -17.291 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.062 0.565 -15.924 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.133 -0.500 -17.331 1.00 0.00 H new ATOM 91 N ASN A 6 -5.203 1.454 -9.057 1.00 0.00 N ATOM 92 CA ASN A 6 -6.064 1.389 -7.842 1.00 0.00 C ATOM 93 C ASN A 6 -5.454 2.562 -7.107 1.00 0.00 C ATOM 94 O ASN A 6 -4.262 2.794 -7.242 1.00 0.00 O ATOM 95 CB ASN A 6 -5.811 0.063 -7.095 1.00 0.00 C ATOM 96 CG ASN A 6 -7.110 -0.318 -6.385 1.00 0.00 C ATOM 97 OD1 ASN A 6 -7.528 0.310 -5.437 1.00 0.00 O ATOM 98 ND2 ASN A 6 -7.789 -1.340 -6.822 1.00 0.00 N ATOM 0 H ASN A 6 -4.273 1.056 -8.926 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.143 1.427 -7.988 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.511 -0.719 -7.793 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.000 0.177 -6.376 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.663 -1.604 -6.367 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.447 -1.876 -7.619 1.00 0.00 H new ATOM 105 N TRP A 7 -6.237 3.283 -6.358 1.00 0.00 N ATOM 106 CA TRP A 7 -5.613 4.418 -5.658 1.00 0.00 C ATOM 107 C TRP A 7 -5.439 4.111 -4.189 1.00 0.00 C ATOM 108 O TRP A 7 -5.776 3.057 -3.691 1.00 0.00 O ATOM 109 CB TRP A 7 -6.490 5.684 -5.868 1.00 0.00 C ATOM 110 CG TRP A 7 -7.869 5.674 -5.252 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.217 5.257 -4.013 1.00 0.00 C ATOM 112 CD2 TRP A 7 -9.017 6.159 -5.807 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.482 5.461 -3.767 1.00 0.00 N ATOM 114 CE2 TRP A 7 -9.996 6.005 -4.838 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.318 6.710 -7.039 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.293 6.408 -5.104 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.619 7.117 -7.315 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.608 6.966 -6.345 1.00 0.00 C ATOM 0 H TRP A 7 -7.236 3.141 -6.208 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.620 4.600 -6.070 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.948 6.541 -5.470 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.599 5.846 -6.940 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.530 4.809 -3.311 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.976 5.238 -2.903 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.545 6.824 -7.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -12.060 6.291 -4.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.861 7.548 -8.275 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.620 7.281 -6.553 1.00 0.00 H new ATOM 129 N CYS A 8 -4.904 5.104 -3.562 1.00 0.00 N ATOM 130 CA CYS A 8 -4.602 5.102 -2.111 1.00 0.00 C ATOM 131 C CYS A 8 -5.481 6.117 -1.372 1.00 0.00 C ATOM 132 O CYS A 8 -5.577 6.101 -0.162 1.00 0.00 O ATOM 133 CB CYS A 8 -3.132 5.421 -2.061 1.00 0.00 C ATOM 134 SG CYS A 8 -2.638 6.462 -3.459 1.00 0.00 S ATOM 0 H CYS A 8 -4.646 5.975 -4.026 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.817 4.158 -1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.900 5.930 -1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.556 4.496 -2.072 1.00 0.00 H new ATOM 139 N GLY A 9 -6.105 7.001 -2.101 1.00 0.00 N ATOM 140 CA GLY A 9 -6.978 8.021 -1.441 1.00 0.00 C ATOM 141 C GLY A 9 -6.037 9.173 -1.060 1.00 0.00 C ATOM 142 O GLY A 9 -6.193 10.303 -1.483 1.00 0.00 O ATOM 0 H GLY A 9 -6.051 7.064 -3.118 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.764 8.362 -2.115 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.470 7.607 -0.561 1.00 0.00 H new ATOM 146 N LYS A 10 -5.082 8.810 -0.250 1.00 0.00 N ATOM 147 CA LYS A 10 -4.030 9.732 0.273 1.00 0.00 C ATOM 148 C LYS A 10 -2.687 9.031 0.123 1.00 0.00 C ATOM 149 O LYS A 10 -2.635 7.837 -0.087 1.00 0.00 O ATOM 150 CB LYS A 10 -4.310 10.023 1.762 1.00 0.00 C ATOM 151 CG LYS A 10 -4.370 8.645 2.468 1.00 0.00 C ATOM 152 CD LYS A 10 -4.329 8.706 3.988 1.00 0.00 C ATOM 153 CE LYS A 10 -5.545 9.257 4.703 1.00 0.00 C ATOM 154 NZ LYS A 10 -5.337 9.012 6.168 1.00 0.00 N ATOM 0 H LYS A 10 -4.983 7.854 0.090 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.026 10.675 -0.274 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.525 10.646 2.191 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.249 10.564 1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.284 8.135 2.163 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.535 8.037 2.120 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.150 7.697 4.360 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.468 9.309 4.276 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.661 10.322 4.502 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.453 8.766 4.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.211 9.235 6.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.089 8.014 6.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.566 9.617 6.515 1.00 0.00 H new ATOM 168 N ASN A 11 -1.625 9.774 0.256 1.00 0.00 N ATOM 169 CA ASN A 11 -0.263 9.164 0.123 1.00 0.00 C ATOM 170 C ASN A 11 0.113 8.347 1.399 1.00 0.00 C ATOM 171 O ASN A 11 1.211 8.514 1.904 1.00 0.00 O ATOM 172 CB ASN A 11 0.766 10.292 -0.079 1.00 0.00 C ATOM 173 CG ASN A 11 0.595 11.270 1.082 1.00 0.00 C ATOM 174 OD1 ASN A 11 -0.312 12.077 1.078 1.00 0.00 O ATOM 175 ND2 ASN A 11 1.398 11.251 2.102 1.00 0.00 N ATOM 0 H ASN A 11 -1.635 10.775 0.451 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.263 8.486 -0.730 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.779 9.890 -0.098 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.604 10.794 -1.033 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.258 11.904 2.873 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.169 10.583 2.132 1.00 0.00 H new ATOM 182 N GLU A 12 -0.789 7.505 1.851 1.00 0.00 N ATOM 183 CA GLU A 12 -0.528 6.672 3.079 1.00 0.00 C ATOM 184 C GLU A 12 -0.207 5.206 2.697 1.00 0.00 C ATOM 185 O GLU A 12 0.745 4.679 3.234 1.00 0.00 O ATOM 186 CB GLU A 12 -1.800 6.830 3.963 1.00 0.00 C ATOM 187 CG GLU A 12 -1.578 6.613 5.497 1.00 0.00 C ATOM 188 CD GLU A 12 -2.769 7.233 6.259 1.00 0.00 C ATOM 189 OE1 GLU A 12 -3.846 6.665 6.265 1.00 0.00 O ATOM 190 OE2 GLU A 12 -2.617 8.302 6.825 1.00 0.00 O ATOM 0 H GLU A 12 -1.702 7.356 1.421 1.00 0.00 H new ATOM 0 HA GLU A 12 0.351 7.000 3.634 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.208 7.829 3.809 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.553 6.122 3.618 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.498 5.549 5.721 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -0.644 7.077 5.813 1.00 0.00 H new ATOM 197 N ASP A 13 -0.956 4.562 1.824 1.00 0.00 N ATOM 198 CA ASP A 13 -0.616 3.132 1.459 1.00 0.00 C ATOM 199 C ASP A 13 -0.418 2.909 -0.068 1.00 0.00 C ATOM 200 O ASP A 13 -1.333 2.600 -0.809 1.00 0.00 O ATOM 201 CB ASP A 13 -1.726 2.130 1.945 1.00 0.00 C ATOM 202 CG ASP A 13 -1.295 0.658 1.653 1.00 0.00 C ATOM 203 OD1 ASP A 13 -0.168 0.425 1.223 1.00 0.00 O ATOM 204 OD2 ASP A 13 -2.117 -0.210 1.874 1.00 0.00 O ATOM 0 H ASP A 13 -1.773 4.951 1.354 1.00 0.00 H new ATOM 0 HA ASP A 13 0.329 2.939 1.967 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.900 2.260 3.013 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.667 2.347 1.440 1.00 0.00 H new ATOM 209 N CYS A 14 0.801 3.094 -0.501 1.00 0.00 N ATOM 210 CA CYS A 14 1.174 2.914 -1.935 1.00 0.00 C ATOM 211 C CYS A 14 2.509 2.193 -1.946 1.00 0.00 C ATOM 212 O CYS A 14 3.095 1.967 -0.907 1.00 0.00 O ATOM 213 CB CYS A 14 1.310 4.246 -2.626 1.00 0.00 C ATOM 214 SG CYS A 14 1.361 3.950 -4.402 1.00 0.00 S ATOM 0 H CYS A 14 1.577 3.371 0.100 1.00 0.00 H new ATOM 0 HA CYS A 14 0.406 2.349 -2.463 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.472 4.894 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.217 4.754 -2.298 1.00 0.00 H new ATOM 219 N CYS A 15 2.958 1.823 -3.113 1.00 0.00 N ATOM 220 CA CYS A 15 4.256 1.113 -3.241 1.00 0.00 C ATOM 221 C CYS A 15 5.237 2.116 -3.837 1.00 0.00 C ATOM 222 O CYS A 15 5.418 2.180 -5.038 1.00 0.00 O ATOM 223 CB CYS A 15 4.069 -0.078 -4.159 1.00 0.00 C ATOM 224 SG CYS A 15 5.083 -1.518 -3.755 1.00 0.00 S ATOM 0 H CYS A 15 2.472 1.986 -3.995 1.00 0.00 H new ATOM 0 HA CYS A 15 4.628 0.745 -2.285 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.020 -0.373 -4.138 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.293 0.230 -5.180 1.00 0.00 H new ATOM 229 N CYS A 16 5.802 2.872 -2.938 1.00 0.00 N ATOM 230 CA CYS A 16 6.805 3.926 -3.310 1.00 0.00 C ATOM 231 C CYS A 16 7.810 3.574 -4.422 1.00 0.00 C ATOM 232 O CYS A 16 8.132 2.427 -4.653 1.00 0.00 O ATOM 233 CB CYS A 16 7.551 4.324 -2.041 1.00 0.00 C ATOM 234 SG CYS A 16 6.660 5.543 -1.045 1.00 0.00 S ATOM 0 H CYS A 16 5.611 2.807 -1.938 1.00 0.00 H new ATOM 0 HA CYS A 16 6.228 4.741 -3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.731 3.434 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.526 4.728 -2.312 1.00 0.00 H new ATOM 239 N PRO A 17 8.278 4.609 -5.081 1.00 0.00 N ATOM 240 CA PRO A 17 8.050 6.050 -4.753 1.00 0.00 C ATOM 241 C PRO A 17 6.737 6.477 -5.385 1.00 0.00 C ATOM 242 O PRO A 17 6.567 6.382 -6.574 1.00 0.00 O ATOM 243 CB PRO A 17 9.258 6.749 -5.304 1.00 0.00 C ATOM 244 CG PRO A 17 9.426 6.010 -6.661 1.00 0.00 C ATOM 245 CD PRO A 17 9.138 4.526 -6.299 1.00 0.00 C ATOM 0 HA PRO A 17 7.952 6.279 -3.692 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.094 7.819 -5.433 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.131 6.636 -4.661 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.729 6.383 -7.411 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.430 6.137 -7.067 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.629 4.009 -7.112 1.00 0.00 H new ATOM 0 HD3 PRO A 17 10.059 3.978 -6.100 1.00 0.00 H new ATOM 253 N MET A 18 5.814 6.921 -4.580 1.00 0.00 N ATOM 254 CA MET A 18 4.492 7.343 -5.139 1.00 0.00 C ATOM 255 C MET A 18 3.761 8.238 -4.173 1.00 0.00 C ATOM 256 O MET A 18 4.067 8.250 -2.995 1.00 0.00 O ATOM 257 CB MET A 18 3.737 6.079 -5.367 1.00 0.00 C ATOM 258 CG MET A 18 2.556 6.210 -6.308 1.00 0.00 C ATOM 259 SD MET A 18 2.716 5.231 -7.822 1.00 0.00 S ATOM 260 CE MET A 18 3.235 3.697 -7.008 1.00 0.00 C ATOM 0 H MET A 18 5.912 7.011 -3.569 1.00 0.00 H new ATOM 0 HA MET A 18 4.608 7.916 -6.059 1.00 0.00 H new ATOM 0 HB2 MET A 18 4.421 5.330 -5.766 1.00 0.00 H new ATOM 0 HB3 MET A 18 3.380 5.706 -4.407 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.650 5.906 -5.784 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.432 7.259 -6.576 1.00 0.00 H new ATOM 0 HE1 MET A 18 4.099 3.283 -7.529 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.502 3.907 -5.972 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.417 2.977 -7.033 1.00 0.00 H new ATOM 270 N LYS A 19 2.834 8.966 -4.715 1.00 0.00 N ATOM 271 CA LYS A 19 2.004 9.884 -3.868 1.00 0.00 C ATOM 272 C LYS A 19 0.575 9.601 -4.345 1.00 0.00 C ATOM 273 O LYS A 19 0.440 9.014 -5.401 1.00 0.00 O ATOM 274 CB LYS A 19 2.383 11.329 -4.154 1.00 0.00 C ATOM 275 CG LYS A 19 1.844 12.257 -3.032 1.00 0.00 C ATOM 276 CD LYS A 19 2.301 13.670 -3.380 1.00 0.00 C ATOM 277 CE LYS A 19 2.278 14.603 -2.166 1.00 0.00 C ATOM 278 NZ LYS A 19 3.106 15.806 -2.482 1.00 0.00 N ATOM 0 H LYS A 19 2.607 8.972 -5.709 1.00 0.00 H new ATOM 0 HA LYS A 19 2.134 9.730 -2.797 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.467 11.421 -4.223 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.975 11.636 -5.117 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.757 12.204 -2.974 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.230 11.953 -2.059 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.311 13.633 -3.788 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.657 14.076 -4.160 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.255 14.897 -1.933 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.671 14.092 -1.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.539 16.169 -1.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.853 15.546 -3.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.503 16.542 -2.901 1.00 0.00 H new ATOM 292 N CYS A 20 -0.456 9.981 -3.630 1.00 0.00 N ATOM 293 CA CYS A 20 -1.797 9.669 -4.189 1.00 0.00 C ATOM 294 C CYS A 20 -2.152 10.954 -4.950 1.00 0.00 C ATOM 295 O CYS A 20 -1.864 12.024 -4.445 1.00 0.00 O ATOM 296 CB CYS A 20 -2.699 9.372 -3.011 1.00 0.00 C ATOM 297 SG CYS A 20 -3.878 8.059 -3.392 1.00 0.00 S ATOM 0 H CYS A 20 -0.430 10.467 -2.733 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.873 8.809 -4.855 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.094 9.081 -2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.239 10.276 -2.728 1.00 0.00 H new ATOM 302 N ILE A 21 -2.742 10.838 -6.116 1.00 0.00 N ATOM 303 CA ILE A 21 -3.090 12.058 -6.896 1.00 0.00 C ATOM 304 C ILE A 21 -4.541 12.427 -7.021 1.00 0.00 C ATOM 305 O ILE A 21 -5.466 11.653 -6.890 1.00 0.00 O ATOM 306 CB ILE A 21 -2.382 11.853 -8.267 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.882 11.902 -8.010 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.719 12.875 -9.348 1.00 0.00 C ATOM 309 CD1 ILE A 21 -0.453 13.188 -7.303 1.00 0.00 C ATOM 0 H ILE A 21 -2.995 9.953 -6.556 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.745 12.935 -6.348 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.736 10.899 -8.657 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.592 11.044 -7.404 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.351 11.817 -8.958 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.170 12.635 -10.259 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.789 12.850 -9.552 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.438 13.871 -9.007 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.625 13.173 -7.143 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.717 14.047 -7.919 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.961 13.262 -6.342 1.00 0.00 H new ATOM 321 N TYR A 22 -4.631 13.688 -7.316 1.00 0.00 N ATOM 322 CA TYR A 22 -5.921 14.386 -7.473 1.00 0.00 C ATOM 323 C TYR A 22 -6.212 14.949 -8.869 1.00 0.00 C ATOM 324 O TYR A 22 -5.319 15.196 -9.655 1.00 0.00 O ATOM 325 CB TYR A 22 -5.802 15.423 -6.338 1.00 0.00 C ATOM 326 CG TYR A 22 -5.462 14.622 -5.051 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.404 13.881 -4.374 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.162 14.605 -4.584 1.00 0.00 C ATOM 329 CE1 TYR A 22 -6.044 13.145 -3.267 1.00 0.00 C ATOM 330 CE2 TYR A 22 -3.807 13.868 -3.478 1.00 0.00 C ATOM 331 CZ TYR A 22 -4.752 13.129 -2.809 1.00 0.00 C ATOM 332 OH TYR A 22 -4.434 12.373 -1.702 1.00 0.00 O ATOM 0 H TYR A 22 -3.819 14.288 -7.461 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.793 13.737 -7.395 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.024 16.154 -6.559 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.733 15.976 -6.217 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.430 13.877 -4.712 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.408 15.183 -5.098 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.796 12.568 -2.749 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.783 13.870 -3.135 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.049 11.613 -1.637 1.00 0.00 H new ATOM 342 N ALA A 23 -7.477 15.136 -9.118 1.00 0.00 N ATOM 343 CA ALA A 23 -7.962 15.678 -10.421 1.00 0.00 C ATOM 344 C ALA A 23 -8.916 16.800 -10.020 1.00 0.00 C ATOM 345 O ALA A 23 -9.040 17.069 -8.845 1.00 0.00 O ATOM 346 CB ALA A 23 -8.707 14.563 -11.184 1.00 0.00 C ATOM 0 H ALA A 23 -8.220 14.929 -8.451 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.165 16.035 -11.074 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.065 14.951 -12.138 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.029 13.729 -11.363 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.555 14.220 -10.591 1.00 0.00 H new ATOM 352 N TRP A 24 -9.552 17.423 -10.980 1.00 0.00 N ATOM 353 CA TRP A 24 -10.520 18.534 -10.669 1.00 0.00 C ATOM 354 C TRP A 24 -11.421 18.121 -9.479 1.00 0.00 C ATOM 355 O TRP A 24 -11.881 18.949 -8.716 1.00 0.00 O ATOM 356 CB TRP A 24 -11.376 18.831 -11.940 1.00 0.00 C ATOM 357 CG TRP A 24 -12.371 17.694 -12.185 1.00 0.00 C ATOM 358 CD1 TRP A 24 -12.303 16.608 -13.020 1.00 0.00 C ATOM 359 CD2 TRP A 24 -13.563 17.569 -11.538 1.00 0.00 C ATOM 360 NE1 TRP A 24 -13.369 15.855 -12.907 1.00 0.00 N ATOM 361 CE2 TRP A 24 -14.157 16.408 -12.013 1.00 0.00 C ATOM 362 CE3 TRP A 24 -14.177 18.352 -10.573 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -15.399 16.036 -11.497 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -15.403 17.983 -10.064 1.00 0.00 C ATOM 365 CH2 TRP A 24 -16.023 16.822 -10.523 1.00 0.00 C ATOM 0 H TRP A 24 -9.446 17.213 -11.972 1.00 0.00 H new ATOM 0 HA TRP A 24 -9.979 19.438 -10.389 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.912 19.772 -11.815 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.725 18.947 -12.807 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -11.477 16.401 -13.685 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.554 14.994 -13.421 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -13.694 19.251 -10.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.881 15.137 -11.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -15.882 18.592 -9.311 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -16.984 16.530 -10.127 1.00 0.00 H new ATOM 376 N TYR A 25 -11.636 16.829 -9.413 1.00 0.00 N ATOM 377 CA TYR A 25 -12.471 16.195 -8.346 1.00 0.00 C ATOM 378 C TYR A 25 -12.003 16.657 -6.952 1.00 0.00 C ATOM 379 O TYR A 25 -10.885 17.089 -6.774 1.00 0.00 O ATOM 380 CB TYR A 25 -12.335 14.654 -8.478 1.00 0.00 C ATOM 381 CG TYR A 25 -13.716 14.009 -8.641 1.00 0.00 C ATOM 382 CD1 TYR A 25 -14.560 13.854 -7.560 1.00 0.00 C ATOM 383 CD2 TYR A 25 -14.133 13.578 -9.882 1.00 0.00 C ATOM 384 CE1 TYR A 25 -15.802 13.277 -7.720 1.00 0.00 C ATOM 385 CE2 TYR A 25 -15.373 13.003 -10.040 1.00 0.00 C ATOM 386 CZ TYR A 25 -16.217 12.847 -8.965 1.00 0.00 C ATOM 387 OH TYR A 25 -17.454 12.269 -9.158 1.00 0.00 O ATOM 0 H TYR A 25 -11.251 16.163 -10.083 1.00 0.00 H new ATOM 0 HA TYR A 25 -13.514 16.490 -8.463 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -11.709 14.410 -9.336 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.839 14.249 -7.596 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -14.245 14.187 -6.582 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.482 13.692 -10.736 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -16.454 13.161 -6.867 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -15.687 12.671 -11.018 1.00 0.00 H new ATOM 0 HH TYR A 25 -17.562 12.034 -10.103 1.00 0.00 H new ATOM 397 N ASN A 26 -12.861 16.542 -5.979 1.00 0.00 N ATOM 398 CA ASN A 26 -12.482 16.973 -4.596 1.00 0.00 C ATOM 399 C ASN A 26 -12.678 15.845 -3.577 1.00 0.00 C ATOM 400 O ASN A 26 -13.601 15.893 -2.788 1.00 0.00 O ATOM 401 CB ASN A 26 -13.337 18.194 -4.213 1.00 0.00 C ATOM 402 CG ASN A 26 -12.797 18.717 -2.881 1.00 0.00 C ATOM 403 OD1 ASN A 26 -11.677 19.174 -2.798 1.00 0.00 O ATOM 404 ND2 ASN A 26 -13.529 18.672 -1.813 1.00 0.00 N ATOM 0 H ASN A 26 -13.806 16.170 -6.076 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.424 17.233 -4.585 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.277 18.964 -4.982 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.387 17.916 -4.121 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -13.160 19.017 -0.927 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.474 18.292 -1.858 1.00 0.00 H new ATOM 411 N GLN A 27 -11.801 14.874 -3.641 1.00 0.00 N ATOM 412 CA GLN A 27 -11.787 13.664 -2.744 1.00 0.00 C ATOM 413 C GLN A 27 -11.166 12.496 -3.515 1.00 0.00 C ATOM 414 O GLN A 27 -11.249 12.469 -4.729 1.00 0.00 O ATOM 415 CB GLN A 27 -13.219 13.205 -2.314 1.00 0.00 C ATOM 416 CG GLN A 27 -14.097 12.936 -3.573 1.00 0.00 C ATOM 417 CD GLN A 27 -15.508 12.493 -3.205 1.00 0.00 C ATOM 418 OE1 GLN A 27 -15.863 12.353 -1.961 1.00 0.00 O flip ATOM 419 NE2 GLN A 27 -16.326 12.265 -4.069 1.00 0.00 N flip ATOM 0 H GLN A 27 -11.043 14.869 -4.324 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.225 13.938 -1.851 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.153 12.302 -1.708 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.684 13.972 -1.694 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -14.148 13.841 -4.179 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.625 12.168 -4.186 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -16.072 12.368 -5.052 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -17.269 11.971 -3.814 1.00 0.00 H new ATOM 428 N GLN A 28 -10.587 11.592 -2.760 1.00 0.00 N ATOM 429 CA GLN A 28 -9.909 10.358 -3.293 1.00 0.00 C ATOM 430 C GLN A 28 -8.567 10.765 -3.887 1.00 0.00 C ATOM 431 O GLN A 28 -8.369 11.922 -4.183 1.00 0.00 O ATOM 432 CB GLN A 28 -10.769 9.697 -4.377 1.00 0.00 C ATOM 433 CG GLN A 28 -12.133 9.316 -3.744 1.00 0.00 C ATOM 434 CD GLN A 28 -13.160 9.098 -4.839 1.00 0.00 C ATOM 435 OE1 GLN A 28 -13.164 9.885 -5.870 1.00 0.00 O flip ATOM 436 NE2 GLN A 28 -13.984 8.213 -4.777 1.00 0.00 N flip ATOM 0 H GLN A 28 -10.555 11.662 -1.743 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.767 9.643 -2.483 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.915 10.379 -5.215 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.271 8.811 -4.770 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.027 8.411 -3.145 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.466 10.106 -3.071 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.997 7.584 -3.974 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.665 8.097 -5.527 1.00 0.00 H new ATOM 445 N GLY A 29 -7.701 9.804 -4.052 1.00 0.00 N ATOM 446 CA GLY A 29 -6.333 10.044 -4.613 1.00 0.00 C ATOM 447 C GLY A 29 -5.996 9.045 -5.729 1.00 0.00 C ATOM 448 O GLY A 29 -6.886 8.566 -6.399 1.00 0.00 O ATOM 0 H GLY A 29 -7.888 8.830 -3.815 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.272 11.060 -5.003 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.593 9.964 -3.816 1.00 0.00 H new ATOM 452 N SER A 30 -4.731 8.753 -5.908 1.00 0.00 N ATOM 453 CA SER A 30 -4.269 7.789 -6.960 1.00 0.00 C ATOM 454 C SER A 30 -2.746 7.611 -6.947 1.00 0.00 C ATOM 455 O SER A 30 -2.012 8.550 -7.176 1.00 0.00 O ATOM 456 CB SER A 30 -4.751 8.305 -8.333 1.00 0.00 C ATOM 457 OG SER A 30 -4.459 9.692 -8.288 1.00 0.00 O ATOM 0 H SER A 30 -3.976 9.155 -5.352 1.00 0.00 H new ATOM 0 HA SER A 30 -4.695 6.807 -6.755 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.229 7.812 -9.153 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.816 8.124 -8.478 1.00 0.00 H new ATOM 0 HG SER A 30 -5.238 10.179 -7.947 1.00 0.00 H new ATOM 463 N CYS A 31 -2.297 6.418 -6.663 1.00 0.00 N ATOM 464 CA CYS A 31 -0.837 6.132 -6.628 1.00 0.00 C ATOM 465 C CYS A 31 -0.123 6.658 -7.881 1.00 0.00 C ATOM 466 O CYS A 31 -0.124 5.938 -8.862 1.00 0.00 O ATOM 467 CB CYS A 31 -0.622 4.613 -6.532 1.00 0.00 C ATOM 468 SG CYS A 31 -0.587 3.818 -4.911 1.00 0.00 S ATOM 0 H CYS A 31 -2.892 5.617 -6.450 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.417 6.639 -5.759 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.411 4.135 -7.113 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.322 4.385 -7.027 1.00 0.00 H new ATOM 473 N GLN A 32 0.443 7.838 -7.862 1.00 0.00 N ATOM 474 CA GLN A 32 1.124 8.302 -9.090 1.00 0.00 C ATOM 475 C GLN A 32 2.524 8.654 -8.659 1.00 0.00 C ATOM 476 O GLN A 32 2.760 9.209 -7.596 1.00 0.00 O ATOM 477 CB GLN A 32 0.385 9.511 -9.622 1.00 0.00 C ATOM 478 CG GLN A 32 0.751 9.829 -11.083 1.00 0.00 C ATOM 479 CD GLN A 32 0.336 8.660 -11.976 1.00 0.00 C ATOM 480 OE1 GLN A 32 1.118 7.794 -12.307 1.00 0.00 O ATOM 481 NE2 GLN A 32 -0.891 8.583 -12.390 1.00 0.00 N ATOM 0 H GLN A 32 0.460 8.479 -7.069 1.00 0.00 H new ATOM 0 HA GLN A 32 1.144 7.556 -9.884 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.689 9.338 -9.549 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.612 10.375 -8.998 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.250 10.742 -11.404 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.823 10.005 -11.171 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.565 9.301 -12.123 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.182 7.805 -12.982 1.00 0.00 H new ATOM 490 N THR A 33 3.435 8.331 -9.516 1.00 0.00 N ATOM 491 CA THR A 33 4.849 8.601 -9.234 1.00 0.00 C ATOM 492 C THR A 33 5.273 10.022 -9.528 1.00 0.00 C ATOM 493 O THR A 33 6.238 10.271 -10.234 1.00 0.00 O ATOM 494 CB THR A 33 5.707 7.656 -10.082 1.00 0.00 C ATOM 495 OG1 THR A 33 4.813 6.890 -10.881 1.00 0.00 O ATOM 496 CG2 THR A 33 6.355 6.746 -9.173 1.00 0.00 C ATOM 0 H THR A 33 3.252 7.884 -10.414 1.00 0.00 H new ATOM 0 HA THR A 33 4.990 8.443 -8.165 1.00 0.00 H new ATOM 0 HB THR A 33 6.430 8.198 -10.692 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.325 6.271 -11.443 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.979 6.052 -9.736 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.976 7.309 -8.476 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.601 6.188 -8.618 1.00 0.00 H new ATOM 504 N THR A 34 4.560 10.963 -8.996 1.00 0.00 N ATOM 505 CA THR A 34 5.016 12.334 -9.309 1.00 0.00 C ATOM 506 C THR A 34 4.611 13.301 -8.259 1.00 0.00 C ATOM 507 O THR A 34 3.982 12.888 -7.311 1.00 0.00 O ATOM 508 CB THR A 34 4.451 12.701 -10.710 1.00 0.00 C ATOM 509 OG1 THR A 34 4.815 14.058 -10.946 1.00 0.00 O ATOM 510 CG2 THR A 34 2.920 12.664 -10.639 1.00 0.00 C ATOM 0 H THR A 34 3.739 10.860 -8.400 1.00 0.00 H new ATOM 0 HA THR A 34 6.105 12.380 -9.330 1.00 0.00 H new ATOM 0 HB THR A 34 4.823 12.022 -11.477 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.481 14.338 -11.824 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.504 12.919 -11.614 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.593 11.664 -10.356 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.573 13.383 -9.897 1.00 0.00 H new ATOM 518 N ILE A 35 5.024 14.518 -8.496 1.00 0.00 N ATOM 519 CA ILE A 35 4.809 15.738 -7.662 1.00 0.00 C ATOM 520 C ILE A 35 5.749 15.554 -6.466 1.00 0.00 C ATOM 521 O ILE A 35 6.505 16.427 -6.089 1.00 0.00 O ATOM 522 CB ILE A 35 3.268 15.839 -7.268 1.00 0.00 C ATOM 523 CG1 ILE A 35 2.822 17.331 -7.151 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.902 15.153 -5.952 1.00 0.00 C ATOM 525 CD1 ILE A 35 3.633 18.119 -6.088 1.00 0.00 C ATOM 0 H ILE A 35 5.564 14.731 -9.335 1.00 0.00 H new ATOM 0 HA ILE A 35 5.034 16.678 -8.167 1.00 0.00 H new ATOM 0 HB ILE A 35 2.750 15.320 -8.075 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.935 17.816 -8.121 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.763 17.370 -6.896 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.835 15.272 -5.764 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.143 14.092 -6.016 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.467 15.605 -5.137 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.279 19.149 -6.051 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.500 17.654 -5.111 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.690 18.107 -6.355 1.00 0.00 H new ATOM 537 N THR A 36 5.679 14.406 -5.860 1.00 0.00 N ATOM 538 CA THR A 36 6.545 14.087 -4.688 1.00 0.00 C ATOM 539 C THR A 36 6.658 12.558 -4.722 1.00 0.00 C ATOM 540 O THR A 36 6.676 11.899 -3.702 1.00 0.00 O ATOM 541 CB THR A 36 5.859 14.570 -3.385 1.00 0.00 C ATOM 542 OG1 THR A 36 5.255 15.823 -3.690 1.00 0.00 O ATOM 543 CG2 THR A 36 6.900 14.977 -2.332 1.00 0.00 C ATOM 0 H THR A 36 5.044 13.656 -6.132 1.00 0.00 H new ATOM 0 HA THR A 36 7.521 14.572 -4.722 1.00 0.00 H new ATOM 0 HB THR A 36 5.197 13.778 -3.034 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.510 16.483 -3.012 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.391 15.312 -1.428 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.533 14.121 -2.097 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.516 15.787 -2.723 1.00 0.00 H new ATOM 551 N GLY A 37 6.728 12.034 -5.921 1.00 0.00 N ATOM 552 CA GLY A 37 6.836 10.547 -6.099 1.00 0.00 C ATOM 553 C GLY A 37 8.145 10.143 -6.738 1.00 0.00 C ATOM 554 O GLY A 37 8.230 9.163 -7.447 1.00 0.00 O ATOM 0 H GLY A 37 6.715 12.571 -6.788 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.741 10.059 -5.129 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.009 10.195 -6.715 1.00 0.00 H new ATOM 558 N LEU A 38 9.130 10.940 -6.451 1.00 0.00 N ATOM 559 CA LEU A 38 10.495 10.679 -7.003 1.00 0.00 C ATOM 560 C LEU A 38 11.520 11.108 -5.950 1.00 0.00 C ATOM 561 O LEU A 38 12.215 10.306 -5.355 1.00 0.00 O ATOM 562 CB LEU A 38 10.533 11.475 -8.318 1.00 0.00 C ATOM 563 CG LEU A 38 11.869 11.383 -9.119 1.00 0.00 C ATOM 564 CD1 LEU A 38 11.642 12.107 -10.460 1.00 0.00 C ATOM 565 CD2 LEU A 38 13.065 12.062 -8.410 1.00 0.00 C ATOM 0 H LEU A 38 9.054 11.765 -5.856 1.00 0.00 H new ATOM 0 HA LEU A 38 10.729 9.637 -7.219 1.00 0.00 H new ATOM 0 HB2 LEU A 38 9.722 11.127 -8.957 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.335 12.523 -8.094 1.00 0.00 H new ATOM 0 HG LEU A 38 12.120 10.328 -9.229 1.00 0.00 H new ATOM 0 HD11 LEU A 38 12.555 12.067 -11.054 1.00 0.00 H new ATOM 0 HD12 LEU A 38 10.833 11.620 -11.004 1.00 0.00 H new ATOM 0 HD13 LEU A 38 11.377 13.147 -10.272 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.959 11.958 -9.025 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.847 13.120 -8.262 1.00 0.00 H new ATOM 0 HD23 LEU A 38 13.232 11.587 -7.443 1.00 0.00 H new ATOM 577 N PHE A 39 11.582 12.390 -5.726 1.00 0.00 N ATOM 578 CA PHE A 39 12.538 12.960 -4.721 1.00 0.00 C ATOM 579 C PHE A 39 11.841 12.875 -3.362 1.00 0.00 C ATOM 580 O PHE A 39 11.578 13.844 -2.680 1.00 0.00 O ATOM 581 CB PHE A 39 12.862 14.434 -5.140 1.00 0.00 C ATOM 582 CG PHE A 39 11.630 15.142 -5.750 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.540 15.523 -4.985 1.00 0.00 C ATOM 584 CD2 PHE A 39 11.604 15.400 -7.109 1.00 0.00 C ATOM 585 CE1 PHE A 39 9.454 16.141 -5.570 1.00 0.00 C ATOM 586 CE2 PHE A 39 10.520 16.017 -7.693 1.00 0.00 C ATOM 587 CZ PHE A 39 9.443 16.390 -6.923 1.00 0.00 C ATOM 0 H PHE A 39 11.004 13.083 -6.202 1.00 0.00 H new ATOM 0 HA PHE A 39 13.484 12.421 -4.668 1.00 0.00 H new ATOM 0 HB2 PHE A 39 13.208 14.992 -4.270 1.00 0.00 H new ATOM 0 HB3 PHE A 39 13.677 14.435 -5.864 1.00 0.00 H new ATOM 0 HD1 PHE A 39 10.540 15.335 -3.922 1.00 0.00 H new ATOM 0 HD2 PHE A 39 12.446 15.113 -7.721 1.00 0.00 H new ATOM 0 HE1 PHE A 39 8.609 16.431 -4.963 1.00 0.00 H new ATOM 0 HE2 PHE A 39 10.516 16.208 -8.756 1.00 0.00 H new ATOM 0 HZ PHE A 39 8.593 16.876 -7.378 1.00 0.00 H new ATOM 597 N LYS A 40 11.572 11.648 -3.015 1.00 0.00 N ATOM 598 CA LYS A 40 10.883 11.329 -1.734 1.00 0.00 C ATOM 599 C LYS A 40 11.697 10.309 -0.922 1.00 0.00 C ATOM 600 O LYS A 40 12.733 9.830 -1.353 1.00 0.00 O ATOM 601 CB LYS A 40 9.461 10.798 -2.139 1.00 0.00 C ATOM 602 CG LYS A 40 8.684 10.158 -0.961 1.00 0.00 C ATOM 603 CD LYS A 40 7.325 9.643 -1.432 1.00 0.00 C ATOM 604 CE LYS A 40 6.730 8.776 -0.299 1.00 0.00 C ATOM 605 NZ LYS A 40 5.423 8.218 -0.748 1.00 0.00 N ATOM 0 H LYS A 40 11.807 10.832 -3.581 1.00 0.00 H new ATOM 0 HA LYS A 40 10.787 12.198 -1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.876 11.623 -2.545 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.570 10.062 -2.935 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.264 9.337 -0.539 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.546 10.892 -0.167 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.661 10.475 -1.665 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.434 9.057 -2.345 1.00 0.00 H new ATOM 0 HE2 LYS A 40 7.416 7.968 -0.044 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.594 9.375 0.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.677 8.500 -0.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.196 8.583 -1.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.482 7.180 -0.782 1.00 0.00 H new ATOM 619 N LYS A 41 11.166 10.051 0.243 1.00 0.00 N ATOM 620 CA LYS A 41 11.709 9.097 1.246 1.00 0.00 C ATOM 621 C LYS A 41 10.434 8.344 1.660 1.00 0.00 C ATOM 622 O LYS A 41 9.402 8.970 1.840 1.00 0.00 O ATOM 623 CB LYS A 41 12.306 9.845 2.483 1.00 0.00 C ATOM 624 CG LYS A 41 13.861 9.707 2.675 1.00 0.00 C ATOM 625 CD LYS A 41 14.685 10.398 1.554 1.00 0.00 C ATOM 626 CE LYS A 41 14.927 9.445 0.364 1.00 0.00 C ATOM 627 NZ LYS A 41 15.339 10.229 -0.835 1.00 0.00 N ATOM 0 H LYS A 41 10.308 10.504 0.558 1.00 0.00 H new ATOM 0 HA LYS A 41 12.516 8.472 0.863 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.061 10.904 2.398 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.813 9.475 3.382 1.00 0.00 H new ATOM 0 HG2 LYS A 41 14.140 10.136 3.638 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.123 8.649 2.709 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.158 11.287 1.209 1.00 0.00 H new ATOM 0 HD3 LYS A 41 15.642 10.731 1.956 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.700 8.719 0.619 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.020 8.881 0.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 16.113 9.735 -1.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 14.529 10.328 -1.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 15.663 11.172 -0.539 1.00 0.00 H new ATOM 641 N CYS A 42 10.546 7.052 1.779 1.00 0.00 N ATOM 642 CA CYS A 42 9.399 6.202 2.179 1.00 0.00 C ATOM 643 C CYS A 42 10.122 5.318 3.220 1.00 0.00 C ATOM 644 O CYS A 42 10.410 4.173 2.917 1.00 0.00 O ATOM 645 CB CYS A 42 8.873 5.420 0.910 1.00 0.00 C ATOM 646 SG CYS A 42 7.119 4.976 0.837 1.00 0.00 S ATOM 647 OXT CYS A 42 10.373 5.866 4.283 1.00 0.00 O ATOM 0 H CYS A 42 11.411 6.538 1.610 1.00 0.00 H new ATOM 0 HA CYS A 42 8.505 6.687 2.571 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.099 6.023 0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.452 4.501 0.823 1.00 0.00 H new