USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 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 30 SER OG : rot 156:sc= 0.914 USER MOD Set 1.2: A 32 GLN : amide:sc= -0.729! X(o=0.18!,f=0.33) USER MOD Set 2.1: A 11 ASN : amide:sc= 1.34 K(o=2.6,f=-10!) USER MOD Set 2.2: A 19 LYS NZ :NH3+ -162:sc= 1.26 (180deg=0) USER MOD Set 3.1: A 4 LYS NZ :NH3+ -146:sc= 1.22 (180deg=0) USER MOD Set 3.2: A 33 THR OG1 : rot 161:sc= 1.14 USER MOD Single : A 1 CYS N :NH3+ -125:sc= -2! (180deg=-4.34!) USER MOD Single : A 3 LYS NZ :NH3+ -163:sc= -0.0166 (180deg=-0.229) USER MOD Single : A 6 ASN : amide:sc= -0.25 K(o=-0.25,f=-0.96) USER MOD Single : A 10 LYS NZ :NH3+ -168:sc= -0.919 (180deg=-1.78) USER MOD Single : A 18 MET CE :methyl 148:sc= -0.594 (180deg=-2.69!) USER MOD Single : A 22 TYR OH : rot 7:sc= -1.99! USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.07! K(o=-1.1!,f=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 28 GLN : amide:sc= -0.375 K(o=-0.37,f=-1.9) USER MOD Single : A 34 THR OG1 : rot 66:sc= -0.201 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.196 USER MOD Single : A 40 LYS NZ :NH3+ -110:sc= 1.03 (180deg=-1.08) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.301 -0.758 0.022 1.00 0.00 N ATOM 2 CA CYS A 1 1.942 -0.767 -1.328 1.00 0.00 C ATOM 3 C CYS A 1 0.853 -0.900 -2.408 1.00 0.00 C ATOM 4 O CYS A 1 0.290 -1.962 -2.598 1.00 0.00 O ATOM 5 CB CYS A 1 2.912 -1.948 -1.452 1.00 0.00 C ATOM 6 SG CYS A 1 3.207 -2.670 -3.087 1.00 0.00 S ATOM 0 H1 CYS A 1 1.595 0.094 0.540 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.267 -0.758 -0.085 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.595 -1.604 0.551 1.00 0.00 H new ATOM 0 HA CYS A 1 2.493 0.164 -1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.875 -1.627 -1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.548 -2.743 -0.801 1.00 0.00 H new ATOM 13 N ALA A 2 0.600 0.190 -3.078 1.00 0.00 N ATOM 14 CA ALA A 2 -0.425 0.236 -4.164 1.00 0.00 C ATOM 15 C ALA A 2 0.439 0.353 -5.427 1.00 0.00 C ATOM 16 O ALA A 2 1.510 0.924 -5.359 1.00 0.00 O ATOM 17 CB ALA A 2 -1.318 1.477 -3.955 1.00 0.00 C ATOM 0 H ALA A 2 1.075 1.078 -2.914 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.100 -0.619 -4.204 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.070 1.521 -4.743 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.811 1.411 -2.985 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.704 2.377 -3.989 1.00 0.00 H new ATOM 23 N LYS A 3 -0.025 -0.159 -6.543 1.00 0.00 N ATOM 24 CA LYS A 3 0.789 -0.092 -7.811 1.00 0.00 C ATOM 25 C LYS A 3 0.063 0.693 -8.919 1.00 0.00 C ATOM 26 O LYS A 3 0.007 0.299 -10.073 1.00 0.00 O ATOM 27 CB LYS A 3 1.072 -1.527 -8.334 1.00 0.00 C ATOM 28 CG LYS A 3 1.818 -2.482 -7.344 1.00 0.00 C ATOM 29 CD LYS A 3 0.876 -3.022 -6.220 1.00 0.00 C ATOM 30 CE LYS A 3 1.512 -4.249 -5.518 1.00 0.00 C ATOM 31 NZ LYS A 3 1.513 -5.442 -6.436 1.00 0.00 N ATOM 0 H LYS A 3 -0.930 -0.621 -6.636 1.00 0.00 H new ATOM 0 HA LYS A 3 1.719 0.422 -7.569 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.122 -1.987 -8.606 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.662 -1.450 -9.247 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.237 -3.322 -7.899 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.654 -1.950 -6.890 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.686 -2.236 -5.489 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.087 -3.300 -6.648 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.533 -4.014 -5.217 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.957 -4.483 -4.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.666 -6.308 -5.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.598 -5.503 -6.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.275 -5.341 -7.136 1.00 0.00 H new ATOM 45 N LYS A 4 -0.456 1.806 -8.477 1.00 0.00 N ATOM 46 CA LYS A 4 -1.217 2.740 -9.367 1.00 0.00 C ATOM 47 C LYS A 4 -2.501 1.981 -9.826 1.00 0.00 C ATOM 48 O LYS A 4 -2.696 0.852 -9.416 1.00 0.00 O ATOM 49 CB LYS A 4 -0.383 3.145 -10.637 1.00 0.00 C ATOM 50 CG LYS A 4 1.090 3.490 -10.283 1.00 0.00 C ATOM 51 CD LYS A 4 1.762 4.194 -11.493 1.00 0.00 C ATOM 52 CE LYS A 4 3.300 4.207 -11.295 1.00 0.00 C ATOM 53 NZ LYS A 4 3.972 5.038 -12.341 1.00 0.00 N ATOM 0 H LYS A 4 -0.384 2.118 -7.509 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.449 3.655 -8.822 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.400 2.327 -11.357 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.850 4.004 -11.118 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.123 4.138 -9.407 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.636 2.582 -10.028 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.508 3.674 -12.417 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.388 5.214 -11.588 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.539 4.599 -10.306 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.683 3.187 -11.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.896 4.622 -12.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.380 5.067 -13.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.108 6.004 -11.982 1.00 0.00 H new ATOM 67 N ARG A 5 -3.325 2.600 -10.645 1.00 0.00 N ATOM 68 CA ARG A 5 -4.618 2.025 -11.193 1.00 0.00 C ATOM 69 C ARG A 5 -5.619 2.021 -10.047 1.00 0.00 C ATOM 70 O ARG A 5 -6.661 2.637 -10.136 1.00 0.00 O ATOM 71 CB ARG A 5 -4.430 0.566 -11.750 1.00 0.00 C ATOM 72 CG ARG A 5 -3.699 0.680 -13.108 1.00 0.00 C ATOM 73 CD ARG A 5 -3.677 -0.689 -13.803 1.00 0.00 C ATOM 74 NE ARG A 5 -3.195 -0.476 -15.206 1.00 0.00 N ATOM 75 CZ ARG A 5 -3.964 -0.785 -16.205 1.00 0.00 C ATOM 76 NH1 ARG A 5 -3.963 -2.021 -16.597 1.00 0.00 N ATOM 77 NH2 ARG A 5 -4.681 0.157 -16.741 1.00 0.00 N ATOM 0 H ARG A 5 -3.144 3.546 -10.981 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.963 2.632 -12.030 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.851 -0.040 -11.052 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.395 0.075 -11.874 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.201 1.412 -13.741 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.680 1.037 -12.954 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.019 -1.377 -13.272 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.672 -1.135 -13.803 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.266 -0.090 -15.375 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.373 -2.706 -16.124 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.552 -2.309 -17.378 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.630 1.108 -16.375 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.295 -0.054 -17.527 1.00 0.00 H new ATOM 91 N ASN A 6 -5.275 1.333 -9.003 1.00 0.00 N ATOM 92 CA ASN A 6 -6.151 1.258 -7.798 1.00 0.00 C ATOM 93 C ASN A 6 -5.397 2.312 -6.993 1.00 0.00 C ATOM 94 O ASN A 6 -4.220 2.539 -7.245 1.00 0.00 O ATOM 95 CB ASN A 6 -6.057 -0.128 -7.111 1.00 0.00 C ATOM 96 CG ASN A 6 -7.484 -0.612 -6.772 1.00 0.00 C ATOM 97 OD1 ASN A 6 -8.385 0.156 -6.499 1.00 0.00 O ATOM 98 ND2 ASN A 6 -7.751 -1.886 -6.769 1.00 0.00 N ATOM 0 H ASN A 6 -4.405 0.806 -8.927 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.221 1.401 -7.951 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.562 -0.843 -7.769 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.456 -0.060 -6.204 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.691 -2.209 -6.542 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.020 -2.561 -6.993 1.00 0.00 H new ATOM 105 N TRP A 7 -6.049 2.924 -6.053 1.00 0.00 N ATOM 106 CA TRP A 7 -5.308 3.949 -5.298 1.00 0.00 C ATOM 107 C TRP A 7 -5.031 3.740 -3.837 1.00 0.00 C ATOM 108 O TRP A 7 -5.403 2.782 -3.195 1.00 0.00 O ATOM 109 CB TRP A 7 -6.057 5.246 -5.502 1.00 0.00 C ATOM 110 CG TRP A 7 -7.505 5.265 -5.068 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.017 4.876 -3.875 1.00 0.00 C ATOM 112 CD2 TRP A 7 -8.563 5.751 -5.788 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.302 5.098 -3.817 1.00 0.00 N ATOM 114 CE2 TRP A 7 -9.664 5.623 -4.957 1.00 0.00 C ATOM 115 CE3 TRP A 7 -8.705 6.293 -7.058 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -10.912 6.037 -5.396 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -9.955 6.710 -7.503 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.062 6.581 -6.668 1.00 0.00 C ATOM 0 H TRP A 7 -7.021 2.767 -5.785 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.296 3.920 -5.702 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.529 6.033 -4.963 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.015 5.501 -6.561 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.437 4.439 -3.076 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.913 4.898 -3.025 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -7.843 6.391 -7.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -11.771 5.937 -4.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.067 7.132 -8.491 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.036 6.903 -7.007 1.00 0.00 H new ATOM 129 N CYS A 8 -4.354 4.764 -3.426 1.00 0.00 N ATOM 130 CA CYS A 8 -3.885 4.937 -2.031 1.00 0.00 C ATOM 131 C CYS A 8 -5.096 5.520 -1.310 1.00 0.00 C ATOM 132 O CYS A 8 -5.517 5.119 -0.244 1.00 0.00 O ATOM 133 CB CYS A 8 -2.723 5.889 -2.138 1.00 0.00 C ATOM 134 SG CYS A 8 -2.864 7.029 -3.536 1.00 0.00 S ATOM 0 H CYS A 8 -4.091 5.535 -4.040 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.549 4.048 -1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.646 6.464 -1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.800 5.317 -2.235 1.00 0.00 H new ATOM 139 N GLY A 9 -5.616 6.513 -1.974 1.00 0.00 N ATOM 140 CA GLY A 9 -6.814 7.272 -1.504 1.00 0.00 C ATOM 141 C GLY A 9 -6.273 8.642 -1.152 1.00 0.00 C ATOM 142 O GLY A 9 -6.825 9.667 -1.499 1.00 0.00 O ATOM 0 H GLY A 9 -5.243 6.845 -2.864 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.577 7.333 -2.280 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.276 6.792 -0.641 1.00 0.00 H new ATOM 146 N LYS A 10 -5.200 8.523 -0.427 1.00 0.00 N ATOM 147 CA LYS A 10 -4.369 9.619 0.109 1.00 0.00 C ATOM 148 C LYS A 10 -3.069 8.914 0.401 1.00 0.00 C ATOM 149 O LYS A 10 -3.056 7.704 0.504 1.00 0.00 O ATOM 150 CB LYS A 10 -5.013 10.161 1.381 1.00 0.00 C ATOM 151 CG LYS A 10 -5.304 8.935 2.336 1.00 0.00 C ATOM 152 CD LYS A 10 -5.871 9.318 3.742 1.00 0.00 C ATOM 153 CE LYS A 10 -7.403 9.361 3.741 1.00 0.00 C ATOM 154 NZ LYS A 10 -7.819 10.241 2.616 1.00 0.00 N ATOM 0 H LYS A 10 -4.838 7.607 -0.164 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.246 10.474 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.351 10.877 1.869 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.937 10.690 1.146 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.013 8.269 1.843 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.381 8.372 2.473 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.527 8.596 4.482 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.480 10.291 4.040 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.816 8.360 3.619 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.777 9.746 4.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.832 10.460 2.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.270 11.124 2.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.646 9.755 1.713 1.00 0.00 H new ATOM 168 N ASN A 11 -2.040 9.702 0.524 1.00 0.00 N ATOM 169 CA ASN A 11 -0.665 9.192 0.814 1.00 0.00 C ATOM 170 C ASN A 11 -0.591 7.841 1.556 1.00 0.00 C ATOM 171 O ASN A 11 0.327 7.088 1.314 1.00 0.00 O ATOM 172 CB ASN A 11 0.058 10.285 1.610 1.00 0.00 C ATOM 173 CG ASN A 11 1.576 10.202 1.436 1.00 0.00 C ATOM 174 OD1 ASN A 11 2.246 11.201 1.609 1.00 0.00 O ATOM 175 ND2 ASN A 11 2.185 9.102 1.107 1.00 0.00 N ATOM 0 H ASN A 11 -2.095 10.716 0.433 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.189 8.980 -0.144 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.293 11.264 1.284 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.193 10.192 2.667 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.199 9.093 1.000 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.649 8.248 0.955 1.00 0.00 H new ATOM 182 N GLU A 12 -1.531 7.582 2.423 1.00 0.00 N ATOM 183 CA GLU A 12 -1.584 6.310 3.215 1.00 0.00 C ATOM 184 C GLU A 12 -0.952 5.031 2.629 1.00 0.00 C ATOM 185 O GLU A 12 -0.050 4.491 3.245 1.00 0.00 O ATOM 186 CB GLU A 12 -3.073 6.071 3.547 1.00 0.00 C ATOM 187 CG GLU A 12 -3.441 6.779 4.893 1.00 0.00 C ATOM 188 CD GLU A 12 -2.814 8.184 5.062 1.00 0.00 C ATOM 189 OE1 GLU A 12 -3.001 9.023 4.196 1.00 0.00 O ATOM 190 OE2 GLU A 12 -2.165 8.352 6.076 1.00 0.00 O ATOM 0 H GLU A 12 -2.297 8.224 2.625 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.938 6.479 4.077 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.700 6.454 2.742 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -3.270 5.002 3.623 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -4.525 6.867 4.960 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.120 6.148 5.722 1.00 0.00 H new ATOM 197 N ASP A 13 -1.414 4.560 1.490 1.00 0.00 N ATOM 198 CA ASP A 13 -0.788 3.305 0.932 1.00 0.00 C ATOM 199 C ASP A 13 -0.362 3.295 -0.541 1.00 0.00 C ATOM 200 O ASP A 13 -1.164 3.315 -1.453 1.00 0.00 O ATOM 201 CB ASP A 13 -1.741 2.086 1.130 1.00 0.00 C ATOM 202 CG ASP A 13 -1.007 0.806 0.677 1.00 0.00 C ATOM 203 OD1 ASP A 13 -0.847 0.593 -0.513 1.00 0.00 O ATOM 204 OD2 ASP A 13 -0.588 0.042 1.526 1.00 0.00 O ATOM 0 H ASP A 13 -2.168 4.969 0.938 1.00 0.00 H new ATOM 0 HA ASP A 13 0.137 3.251 1.506 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.036 2.003 2.176 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.655 2.223 0.551 1.00 0.00 H new ATOM 209 N CYS A 14 0.928 3.263 -0.706 1.00 0.00 N ATOM 210 CA CYS A 14 1.536 3.231 -2.051 1.00 0.00 C ATOM 211 C CYS A 14 2.812 2.431 -1.991 1.00 0.00 C ATOM 212 O CYS A 14 3.430 2.297 -0.953 1.00 0.00 O ATOM 213 CB CYS A 14 1.822 4.643 -2.520 1.00 0.00 C ATOM 214 SG CYS A 14 0.442 5.465 -3.355 1.00 0.00 S ATOM 0 H CYS A 14 1.600 3.258 0.061 1.00 0.00 H new ATOM 0 HA CYS A 14 0.849 2.765 -2.757 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.116 5.243 -1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.675 4.619 -3.198 1.00 0.00 H new ATOM 219 N CYS A 15 3.157 1.907 -3.134 1.00 0.00 N ATOM 220 CA CYS A 15 4.395 1.083 -3.264 1.00 0.00 C ATOM 221 C CYS A 15 5.314 2.143 -3.848 1.00 0.00 C ATOM 222 O CYS A 15 5.498 2.235 -5.048 1.00 0.00 O ATOM 223 CB CYS A 15 4.124 -0.077 -4.242 1.00 0.00 C ATOM 224 SG CYS A 15 4.820 -1.685 -3.796 1.00 0.00 S ATOM 0 H CYS A 15 2.626 2.016 -3.998 1.00 0.00 H new ATOM 0 HA CYS A 15 4.781 0.603 -2.365 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.045 -0.189 -4.348 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.513 0.204 -5.221 1.00 0.00 H new ATOM 229 N CYS A 16 5.834 2.909 -2.927 1.00 0.00 N ATOM 230 CA CYS A 16 6.751 4.022 -3.278 1.00 0.00 C ATOM 231 C CYS A 16 7.770 3.823 -4.407 1.00 0.00 C ATOM 232 O CYS A 16 8.182 2.729 -4.729 1.00 0.00 O ATOM 233 CB CYS A 16 7.454 4.407 -1.976 1.00 0.00 C ATOM 234 SG CYS A 16 8.252 3.141 -0.957 1.00 0.00 S ATOM 0 H CYS A 16 5.656 2.805 -1.928 1.00 0.00 H new ATOM 0 HA CYS A 16 6.124 4.800 -3.714 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.215 5.146 -2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.718 4.909 -1.348 1.00 0.00 H new ATOM 239 N PRO A 17 8.156 4.936 -4.993 1.00 0.00 N ATOM 240 CA PRO A 17 7.775 6.341 -4.633 1.00 0.00 C ATOM 241 C PRO A 17 6.494 6.869 -5.291 1.00 0.00 C ATOM 242 O PRO A 17 6.489 7.374 -6.392 1.00 0.00 O ATOM 243 CB PRO A 17 9.000 7.130 -4.991 1.00 0.00 C ATOM 244 CG PRO A 17 9.328 6.516 -6.374 1.00 0.00 C ATOM 245 CD PRO A 17 9.097 4.996 -6.152 1.00 0.00 C ATOM 0 HA PRO A 17 7.502 6.419 -3.581 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.803 8.201 -5.048 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.808 6.992 -4.273 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.678 6.912 -7.155 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.354 6.728 -6.675 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.670 4.524 -7.037 1.00 0.00 H new ATOM 0 HD3 PRO A 17 10.031 4.478 -5.934 1.00 0.00 H new ATOM 253 N MET A 18 5.420 6.748 -4.575 1.00 0.00 N ATOM 254 CA MET A 18 4.124 7.213 -5.103 1.00 0.00 C ATOM 255 C MET A 18 3.524 8.132 -4.072 1.00 0.00 C ATOM 256 O MET A 18 3.703 7.911 -2.889 1.00 0.00 O ATOM 257 CB MET A 18 3.175 6.051 -5.275 1.00 0.00 C ATOM 258 CG MET A 18 2.470 6.104 -6.598 1.00 0.00 C ATOM 259 SD MET A 18 3.396 5.479 -8.013 1.00 0.00 S ATOM 260 CE MET A 18 3.465 3.817 -7.295 1.00 0.00 C ATOM 0 H MET A 18 5.387 6.343 -3.639 1.00 0.00 H new ATOM 0 HA MET A 18 4.277 7.704 -6.064 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.727 5.115 -5.194 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.440 6.059 -4.470 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.543 5.536 -6.516 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.193 7.139 -6.799 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.459 3.075 -8.094 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.378 3.711 -6.709 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.600 3.663 -6.650 1.00 0.00 H new ATOM 270 N LYS A 19 2.838 9.113 -4.560 1.00 0.00 N ATOM 271 CA LYS A 19 2.187 10.062 -3.602 1.00 0.00 C ATOM 272 C LYS A 19 0.743 9.893 -4.049 1.00 0.00 C ATOM 273 O LYS A 19 0.526 9.439 -5.167 1.00 0.00 O ATOM 274 CB LYS A 19 2.673 11.509 -3.836 1.00 0.00 C ATOM 275 CG LYS A 19 1.914 12.564 -2.934 1.00 0.00 C ATOM 276 CD LYS A 19 2.236 12.485 -1.399 1.00 0.00 C ATOM 277 CE LYS A 19 1.505 13.685 -0.677 1.00 0.00 C ATOM 278 NZ LYS A 19 1.714 13.672 0.810 1.00 0.00 N ATOM 0 H LYS A 19 2.695 9.306 -5.551 1.00 0.00 H new ATOM 0 HA LYS A 19 2.382 9.875 -2.546 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.742 11.566 -3.632 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.535 11.769 -4.886 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.159 13.565 -3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.841 12.431 -3.071 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.899 11.533 -0.989 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.312 12.541 -1.233 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.871 14.628 -1.084 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.437 13.638 -0.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.994 14.267 1.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.632 12.697 1.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.660 14.042 1.031 1.00 0.00 H new ATOM 292 N CYS A 20 -0.220 10.243 -3.237 1.00 0.00 N ATOM 293 CA CYS A 20 -1.575 10.040 -3.772 1.00 0.00 C ATOM 294 C CYS A 20 -1.869 11.327 -4.558 1.00 0.00 C ATOM 295 O CYS A 20 -1.707 12.413 -4.028 1.00 0.00 O ATOM 296 CB CYS A 20 -2.499 9.819 -2.589 1.00 0.00 C ATOM 297 SG CYS A 20 -3.861 8.677 -2.926 1.00 0.00 S ATOM 0 H CYS A 20 -0.132 10.631 -2.298 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.700 9.178 -4.428 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.916 9.436 -1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.911 10.779 -2.278 1.00 0.00 H new ATOM 302 N ILE A 21 -2.269 11.191 -5.793 1.00 0.00 N ATOM 303 CA ILE A 21 -2.574 12.376 -6.642 1.00 0.00 C ATOM 304 C ILE A 21 -4.080 12.578 -6.587 1.00 0.00 C ATOM 305 O ILE A 21 -4.820 11.758 -6.082 1.00 0.00 O ATOM 306 CB ILE A 21 -2.105 12.110 -8.116 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.614 11.688 -8.218 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.285 13.336 -9.025 1.00 0.00 C ATOM 309 CD1 ILE A 21 0.322 12.565 -7.432 1.00 0.00 C ATOM 0 H ILE A 21 -2.399 10.292 -6.257 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.054 13.265 -6.286 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.745 11.292 -8.448 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.513 10.660 -7.869 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.314 11.700 -9.266 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.945 13.095 -10.032 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.338 13.615 -9.055 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.700 14.168 -8.634 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.344 12.207 -7.553 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.251 13.590 -7.795 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.050 12.534 -6.377 1.00 0.00 H new ATOM 321 N TYR A 22 -4.487 13.689 -7.119 1.00 0.00 N ATOM 322 CA TYR A 22 -5.926 14.028 -7.133 1.00 0.00 C ATOM 323 C TYR A 22 -6.433 14.452 -8.513 1.00 0.00 C ATOM 324 O TYR A 22 -7.289 13.784 -9.054 1.00 0.00 O ATOM 325 CB TYR A 22 -6.037 15.099 -6.037 1.00 0.00 C ATOM 326 CG TYR A 22 -5.765 14.352 -4.718 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.761 13.602 -4.134 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.523 14.393 -4.116 1.00 0.00 C ATOM 329 CE1 TYR A 22 -6.529 12.899 -2.968 1.00 0.00 C ATOM 330 CE2 TYR A 22 -4.295 13.690 -2.955 1.00 0.00 C ATOM 331 CZ TYR A 22 -5.289 12.950 -2.376 1.00 0.00 C ATOM 332 OH TYR A 22 -5.030 12.296 -1.193 1.00 0.00 O ATOM 0 H TYR A 22 -3.876 14.383 -7.549 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.576 13.178 -6.929 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.314 15.899 -6.193 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.025 15.559 -6.033 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.737 13.563 -4.594 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.729 14.978 -4.557 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.318 12.312 -2.523 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.318 13.723 -2.495 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.802 11.743 -0.949 1.00 0.00 H new ATOM 342 N ALA A 23 -5.883 15.534 -9.009 1.00 0.00 N ATOM 343 CA ALA A 23 -6.194 16.168 -10.339 1.00 0.00 C ATOM 344 C ALA A 23 -6.930 17.425 -9.877 1.00 0.00 C ATOM 345 O ALA A 23 -6.477 18.064 -8.950 1.00 0.00 O ATOM 346 CB ALA A 23 -7.140 15.277 -11.239 1.00 0.00 C ATOM 0 H ALA A 23 -5.166 16.048 -8.497 1.00 0.00 H new ATOM 0 HA ALA A 23 -5.313 16.331 -10.960 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.328 15.786 -12.184 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -6.660 14.318 -11.433 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.085 15.112 -10.721 1.00 0.00 H new ATOM 352 N TRP A 24 -8.021 17.740 -10.516 1.00 0.00 N ATOM 353 CA TRP A 24 -8.819 18.944 -10.138 1.00 0.00 C ATOM 354 C TRP A 24 -10.009 18.440 -9.299 1.00 0.00 C ATOM 355 O TRP A 24 -10.527 19.154 -8.463 1.00 0.00 O ATOM 356 CB TRP A 24 -9.284 19.655 -11.444 1.00 0.00 C ATOM 357 CG TRP A 24 -10.239 18.738 -12.212 1.00 0.00 C ATOM 358 CD1 TRP A 24 -10.019 17.880 -13.263 1.00 0.00 C ATOM 359 CD2 TRP A 24 -11.558 18.601 -11.917 1.00 0.00 C ATOM 360 NE1 TRP A 24 -11.118 17.250 -13.600 1.00 0.00 N ATOM 361 CE2 TRP A 24 -12.075 17.664 -12.801 1.00 0.00 C ATOM 362 CE3 TRP A 24 -12.345 19.205 -10.953 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -13.426 17.334 -12.697 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -13.678 18.876 -10.851 1.00 0.00 C ATOM 365 CH2 TRP A 24 -14.229 17.937 -11.724 1.00 0.00 C ATOM 0 H TRP A 24 -8.401 17.206 -11.298 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.247 19.666 -9.555 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -9.781 20.595 -11.202 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -8.422 19.901 -12.064 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -9.064 17.743 -13.748 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -11.213 16.563 -14.348 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -11.915 19.933 -10.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -13.855 16.608 -13.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.295 19.343 -10.098 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.274 17.676 -11.648 1.00 0.00 H new ATOM 376 N TYR A 25 -10.398 17.221 -9.582 1.00 0.00 N ATOM 377 CA TYR A 25 -11.534 16.538 -8.883 1.00 0.00 C ATOM 378 C TYR A 25 -11.504 16.717 -7.356 1.00 0.00 C ATOM 379 O TYR A 25 -10.505 17.072 -6.765 1.00 0.00 O ATOM 380 CB TYR A 25 -11.486 15.021 -9.222 1.00 0.00 C ATOM 381 CG TYR A 25 -12.786 14.594 -9.919 1.00 0.00 C ATOM 382 CD1 TYR A 25 -13.933 14.317 -9.199 1.00 0.00 C ATOM 383 CD2 TYR A 25 -12.821 14.487 -11.293 1.00 0.00 C ATOM 384 CE1 TYR A 25 -15.093 13.941 -9.848 1.00 0.00 C ATOM 385 CE2 TYR A 25 -13.977 14.111 -11.938 1.00 0.00 C ATOM 386 CZ TYR A 25 -15.125 13.834 -11.223 1.00 0.00 C ATOM 387 OH TYR A 25 -16.287 13.456 -11.867 1.00 0.00 O ATOM 0 H TYR A 25 -9.955 16.647 -10.300 1.00 0.00 H new ATOM 0 HA TYR A 25 -12.457 16.998 -9.235 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.633 14.812 -9.867 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.346 14.441 -8.310 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -13.922 14.395 -8.122 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.933 14.700 -11.869 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -15.983 13.729 -9.274 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -13.986 14.032 -13.015 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.132 13.433 -12.834 1.00 0.00 H new ATOM 397 N ASN A 26 -12.617 16.446 -6.736 1.00 0.00 N ATOM 398 CA ASN A 26 -12.728 16.578 -5.247 1.00 0.00 C ATOM 399 C ASN A 26 -13.185 15.260 -4.615 1.00 0.00 C ATOM 400 O ASN A 26 -14.043 15.262 -3.755 1.00 0.00 O ATOM 401 CB ASN A 26 -13.738 17.715 -4.931 1.00 0.00 C ATOM 402 CG ASN A 26 -13.141 19.111 -5.160 1.00 0.00 C ATOM 403 OD1 ASN A 26 -13.776 20.110 -4.893 1.00 0.00 O ATOM 404 ND2 ASN A 26 -11.943 19.256 -5.645 1.00 0.00 N ATOM 0 H ASN A 26 -13.470 16.134 -7.200 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.752 16.820 -4.826 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.623 17.595 -5.556 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.065 17.629 -3.895 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -11.562 20.191 -5.791 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.385 18.435 -5.879 1.00 0.00 H new ATOM 411 N GLN A 27 -12.622 14.157 -5.039 1.00 0.00 N ATOM 412 CA GLN A 27 -13.055 12.862 -4.434 1.00 0.00 C ATOM 413 C GLN A 27 -11.894 11.862 -4.484 1.00 0.00 C ATOM 414 O GLN A 27 -11.277 11.726 -5.521 1.00 0.00 O ATOM 415 CB GLN A 27 -14.256 12.313 -5.236 1.00 0.00 C ATOM 416 CG GLN A 27 -15.139 11.384 -4.366 1.00 0.00 C ATOM 417 CD GLN A 27 -16.128 12.224 -3.544 1.00 0.00 C ATOM 418 OE1 GLN A 27 -16.959 12.920 -4.085 1.00 0.00 O ATOM 419 NE2 GLN A 27 -16.106 12.209 -2.245 1.00 0.00 N ATOM 0 H GLN A 27 -11.901 14.096 -5.758 1.00 0.00 H new ATOM 0 HA GLN A 27 -13.348 13.015 -3.395 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.856 13.143 -5.609 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.895 11.764 -6.106 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -15.682 10.685 -5.001 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -14.512 10.790 -3.701 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -15.421 11.635 -1.753 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.774 12.771 -1.717 1.00 0.00 H new ATOM 428 N GLN A 28 -11.650 11.201 -3.379 1.00 0.00 N ATOM 429 CA GLN A 28 -10.544 10.180 -3.287 1.00 0.00 C ATOM 430 C GLN A 28 -9.199 10.684 -3.853 1.00 0.00 C ATOM 431 O GLN A 28 -9.049 11.864 -4.090 1.00 0.00 O ATOM 432 CB GLN A 28 -11.020 8.934 -4.052 1.00 0.00 C ATOM 433 CG GLN A 28 -12.422 8.496 -3.529 1.00 0.00 C ATOM 434 CD GLN A 28 -13.338 8.247 -4.729 1.00 0.00 C ATOM 435 OE1 GLN A 28 -13.548 9.105 -5.558 1.00 0.00 O ATOM 436 NE2 GLN A 28 -13.913 7.091 -4.874 1.00 0.00 N ATOM 0 H GLN A 28 -12.179 11.325 -2.516 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.349 9.961 -2.237 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -11.071 9.149 -5.119 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.304 8.122 -3.924 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.335 7.592 -2.926 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.844 9.268 -2.886 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.752 6.352 -4.190 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.525 6.922 -5.672 1.00 0.00 H new ATOM 445 N GLY A 29 -8.253 9.796 -4.036 1.00 0.00 N ATOM 446 CA GLY A 29 -6.914 10.210 -4.589 1.00 0.00 C ATOM 447 C GLY A 29 -6.354 9.004 -5.321 1.00 0.00 C ATOM 448 O GLY A 29 -6.868 7.936 -5.072 1.00 0.00 O ATOM 0 H GLY A 29 -8.345 8.802 -3.828 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.020 11.058 -5.265 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.244 10.522 -3.788 1.00 0.00 H new ATOM 452 N SER A 30 -5.366 9.141 -6.170 1.00 0.00 N ATOM 453 CA SER A 30 -4.809 7.956 -6.891 1.00 0.00 C ATOM 454 C SER A 30 -3.378 7.763 -6.473 1.00 0.00 C ATOM 455 O SER A 30 -2.837 8.655 -5.879 1.00 0.00 O ATOM 456 CB SER A 30 -4.907 8.177 -8.423 1.00 0.00 C ATOM 457 OG SER A 30 -4.187 9.370 -8.731 1.00 0.00 O ATOM 0 H SER A 30 -4.919 10.029 -6.396 1.00 0.00 H new ATOM 0 HA SER A 30 -5.380 7.063 -6.639 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.488 7.327 -8.961 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.949 8.267 -8.732 1.00 0.00 H new ATOM 0 HG SER A 30 -3.901 9.347 -9.668 1.00 0.00 H new ATOM 463 N CYS A 31 -2.767 6.654 -6.776 1.00 0.00 N ATOM 464 CA CYS A 31 -1.345 6.440 -6.359 1.00 0.00 C ATOM 465 C CYS A 31 -0.499 6.726 -7.593 1.00 0.00 C ATOM 466 O CYS A 31 -0.516 5.905 -8.494 1.00 0.00 O ATOM 467 CB CYS A 31 -1.211 4.969 -5.892 1.00 0.00 C ATOM 468 SG CYS A 31 0.312 4.423 -5.082 1.00 0.00 S ATOM 0 H CYS A 31 -3.187 5.883 -7.295 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.025 7.084 -5.540 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.035 4.768 -5.207 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.361 4.335 -6.766 1.00 0.00 H new ATOM 473 N GLN A 32 0.214 7.834 -7.662 1.00 0.00 N ATOM 474 CA GLN A 32 1.022 8.052 -8.911 1.00 0.00 C ATOM 475 C GLN A 32 2.413 8.540 -8.573 1.00 0.00 C ATOM 476 O GLN A 32 2.639 9.145 -7.537 1.00 0.00 O ATOM 477 CB GLN A 32 0.341 9.091 -9.848 1.00 0.00 C ATOM 478 CG GLN A 32 -1.234 9.008 -9.792 1.00 0.00 C ATOM 479 CD GLN A 32 -1.931 8.908 -11.148 1.00 0.00 C ATOM 480 OE1 GLN A 32 -3.141 8.846 -11.201 1.00 0.00 O ATOM 481 NE2 GLN A 32 -1.270 8.887 -12.261 1.00 0.00 N ATOM 0 H GLN A 32 0.271 8.561 -6.948 1.00 0.00 H new ATOM 0 HA GLN A 32 1.085 7.092 -9.424 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.660 10.095 -9.566 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.675 8.926 -10.872 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.515 8.142 -9.193 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.610 9.890 -9.273 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.251 8.938 -12.250 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.768 8.820 -13.149 1.00 0.00 H new ATOM 490 N THR A 33 3.327 8.290 -9.471 1.00 0.00 N ATOM 491 CA THR A 33 4.706 8.728 -9.199 1.00 0.00 C ATOM 492 C THR A 33 4.970 10.181 -9.455 1.00 0.00 C ATOM 493 O THR A 33 5.840 10.558 -10.221 1.00 0.00 O ATOM 494 CB THR A 33 5.694 7.913 -10.062 1.00 0.00 C ATOM 495 OG1 THR A 33 4.990 7.259 -11.126 1.00 0.00 O ATOM 496 CG2 THR A 33 6.376 6.949 -9.208 1.00 0.00 C ATOM 0 H THR A 33 3.175 7.812 -10.359 1.00 0.00 H new ATOM 0 HA THR A 33 4.847 8.560 -8.131 1.00 0.00 H new ATOM 0 HB THR A 33 6.435 8.573 -10.512 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.623 7.005 -11.830 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.077 6.366 -9.805 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.919 7.477 -8.424 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.643 6.281 -8.755 1.00 0.00 H new ATOM 504 N THR A 34 4.205 11.004 -8.813 1.00 0.00 N ATOM 505 CA THR A 34 4.487 12.420 -9.062 1.00 0.00 C ATOM 506 C THR A 34 4.088 13.276 -7.922 1.00 0.00 C ATOM 507 O THR A 34 3.522 12.772 -6.976 1.00 0.00 O ATOM 508 CB THR A 34 3.786 12.812 -10.392 1.00 0.00 C ATOM 509 OG1 THR A 34 4.083 14.189 -10.611 1.00 0.00 O ATOM 510 CG2 THR A 34 2.279 12.718 -10.225 1.00 0.00 C ATOM 0 H THR A 34 3.447 10.776 -8.169 1.00 0.00 H new ATOM 0 HA THR A 34 5.561 12.580 -9.161 1.00 0.00 H new ATOM 0 HB THR A 34 4.118 12.162 -11.202 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.044 14.295 -10.771 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.791 12.994 -11.160 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.005 11.697 -9.960 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.958 13.396 -9.434 1.00 0.00 H new ATOM 518 N ILE A 35 4.425 14.530 -8.083 1.00 0.00 N ATOM 519 CA ILE A 35 4.182 15.646 -7.119 1.00 0.00 C ATOM 520 C ILE A 35 5.233 15.418 -6.013 1.00 0.00 C ATOM 521 O ILE A 35 5.984 16.294 -5.641 1.00 0.00 O ATOM 522 CB ILE A 35 2.673 15.570 -6.608 1.00 0.00 C ATOM 523 CG1 ILE A 35 2.077 17.012 -6.489 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.514 14.860 -5.255 1.00 0.00 C ATOM 525 CD1 ILE A 35 2.856 17.894 -5.482 1.00 0.00 C ATOM 0 H ILE A 35 4.904 14.848 -8.926 1.00 0.00 H new ATOM 0 HA ILE A 35 4.291 16.647 -7.536 1.00 0.00 H new ATOM 0 HB ILE A 35 2.135 14.979 -7.349 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.089 17.489 -7.469 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.034 16.946 -6.179 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.461 14.847 -4.972 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.881 13.837 -5.336 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.087 15.392 -4.495 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.401 18.884 -5.438 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.823 17.435 -4.494 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.893 17.985 -5.805 1.00 0.00 H new ATOM 537 N THR A 36 5.249 14.220 -5.496 1.00 0.00 N ATOM 538 CA THR A 36 6.201 13.804 -4.424 1.00 0.00 C ATOM 539 C THR A 36 6.474 12.314 -4.687 1.00 0.00 C ATOM 540 O THR A 36 6.589 11.513 -3.781 1.00 0.00 O ATOM 541 CB THR A 36 5.536 14.008 -3.054 1.00 0.00 C ATOM 542 OG1 THR A 36 5.098 15.358 -3.040 1.00 0.00 O ATOM 543 CG2 THR A 36 6.570 13.975 -1.927 1.00 0.00 C ATOM 0 H THR A 36 4.611 13.479 -5.787 1.00 0.00 H new ATOM 0 HA THR A 36 7.126 14.381 -4.427 1.00 0.00 H new ATOM 0 HB THR A 36 4.770 13.245 -2.915 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.660 15.551 -2.185 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.070 14.122 -0.970 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.077 13.010 -1.927 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.301 14.769 -2.080 1.00 0.00 H new ATOM 551 N GLY A 37 6.567 11.984 -5.950 1.00 0.00 N ATOM 552 CA GLY A 37 6.830 10.563 -6.347 1.00 0.00 C ATOM 553 C GLY A 37 8.158 10.434 -7.055 1.00 0.00 C ATOM 554 O GLY A 37 8.356 9.599 -7.913 1.00 0.00 O ATOM 0 H GLY A 37 6.472 12.638 -6.727 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.823 9.927 -5.462 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.031 10.210 -6.999 1.00 0.00 H new ATOM 558 N LEU A 38 9.036 11.297 -6.650 1.00 0.00 N ATOM 559 CA LEU A 38 10.397 11.304 -7.246 1.00 0.00 C ATOM 560 C LEU A 38 11.352 11.593 -6.095 1.00 0.00 C ATOM 561 O LEU A 38 12.175 10.782 -5.722 1.00 0.00 O ATOM 562 CB LEU A 38 10.327 12.376 -8.350 1.00 0.00 C ATOM 563 CG LEU A 38 11.645 12.593 -9.171 1.00 0.00 C ATOM 564 CD1 LEU A 38 12.813 13.130 -8.321 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.089 11.257 -9.802 1.00 0.00 C ATOM 0 H LEU A 38 8.873 12.001 -5.930 1.00 0.00 H new ATOM 0 HA LEU A 38 10.748 10.381 -7.707 1.00 0.00 H new ATOM 0 HB2 LEU A 38 9.530 12.107 -9.042 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.045 13.324 -7.893 1.00 0.00 H new ATOM 0 HG LEU A 38 11.411 13.340 -9.930 1.00 0.00 H new ATOM 0 HD11 LEU A 38 13.693 13.257 -8.951 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.536 14.091 -7.887 1.00 0.00 H new ATOM 0 HD13 LEU A 38 13.037 12.423 -7.523 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.005 11.411 -10.372 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.270 10.525 -9.015 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.306 10.890 -10.466 1.00 0.00 H new ATOM 577 N PHE A 39 11.213 12.757 -5.522 1.00 0.00 N ATOM 578 CA PHE A 39 12.096 13.150 -4.375 1.00 0.00 C ATOM 579 C PHE A 39 11.296 12.743 -3.128 1.00 0.00 C ATOM 580 O PHE A 39 11.032 13.495 -2.214 1.00 0.00 O ATOM 581 CB PHE A 39 12.344 14.687 -4.478 1.00 0.00 C ATOM 582 CG PHE A 39 11.012 15.464 -4.455 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.299 15.671 -5.622 1.00 0.00 C ATOM 584 CD2 PHE A 39 10.503 15.956 -3.267 1.00 0.00 C ATOM 585 CE1 PHE A 39 9.101 16.353 -5.596 1.00 0.00 C ATOM 586 CE2 PHE A 39 9.308 16.638 -3.241 1.00 0.00 C ATOM 587 CZ PHE A 39 8.606 16.837 -4.407 1.00 0.00 C ATOM 0 H PHE A 39 10.525 13.459 -5.796 1.00 0.00 H new ATOM 0 HA PHE A 39 13.078 12.677 -4.355 1.00 0.00 H new ATOM 0 HB2 PHE A 39 12.974 15.014 -3.651 1.00 0.00 H new ATOM 0 HB3 PHE A 39 12.884 14.911 -5.398 1.00 0.00 H new ATOM 0 HD1 PHE A 39 10.683 15.296 -6.559 1.00 0.00 H new ATOM 0 HD2 PHE A 39 11.050 15.803 -2.348 1.00 0.00 H new ATOM 0 HE1 PHE A 39 8.550 16.508 -6.512 1.00 0.00 H new ATOM 0 HE2 PHE A 39 8.922 17.017 -2.306 1.00 0.00 H new ATOM 0 HZ PHE A 39 7.668 17.372 -4.389 1.00 0.00 H new ATOM 597 N LYS A 40 10.940 11.486 -3.151 1.00 0.00 N ATOM 598 CA LYS A 40 10.143 10.894 -2.038 1.00 0.00 C ATOM 599 C LYS A 40 10.953 10.299 -0.887 1.00 0.00 C ATOM 600 O LYS A 40 10.506 10.388 0.241 1.00 0.00 O ATOM 601 CB LYS A 40 9.216 9.802 -2.649 1.00 0.00 C ATOM 602 CG LYS A 40 8.513 8.956 -1.547 1.00 0.00 C ATOM 603 CD LYS A 40 7.655 9.855 -0.613 1.00 0.00 C ATOM 604 CE LYS A 40 7.334 9.065 0.664 1.00 0.00 C ATOM 605 NZ LYS A 40 8.594 8.755 1.421 1.00 0.00 N ATOM 0 H LYS A 40 11.171 10.837 -3.903 1.00 0.00 H new ATOM 0 HA LYS A 40 9.588 11.714 -1.582 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.463 10.276 -3.279 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.803 9.146 -3.292 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.879 8.201 -2.013 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.262 8.425 -0.959 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.195 10.769 -0.367 1.00 0.00 H new ATOM 0 HD3 LYS A 40 6.735 10.153 -1.115 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.656 9.641 1.294 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.820 8.139 0.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 8.792 7.736 1.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.387 9.285 1.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.477 9.029 2.417 1.00 0.00 H new ATOM 619 N LYS A 41 12.083 9.713 -1.176 1.00 0.00 N ATOM 620 CA LYS A 41 12.920 9.105 -0.087 1.00 0.00 C ATOM 621 C LYS A 41 12.076 8.107 0.748 1.00 0.00 C ATOM 622 O LYS A 41 11.618 8.423 1.832 1.00 0.00 O ATOM 623 CB LYS A 41 13.488 10.238 0.845 1.00 0.00 C ATOM 624 CG LYS A 41 14.438 11.167 0.036 1.00 0.00 C ATOM 625 CD LYS A 41 14.976 12.363 0.891 1.00 0.00 C ATOM 626 CE LYS A 41 15.959 11.917 2.018 1.00 0.00 C ATOM 627 NZ LYS A 41 16.490 13.128 2.733 1.00 0.00 N ATOM 0 H LYS A 41 12.468 9.626 -2.117 1.00 0.00 H new ATOM 0 HA LYS A 41 13.750 8.565 -0.542 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.668 10.820 1.265 1.00 0.00 H new ATOM 0 HB3 LYS A 41 14.026 9.795 1.683 1.00 0.00 H new ATOM 0 HG2 LYS A 41 15.280 10.584 -0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 41 13.908 11.555 -0.834 1.00 0.00 H new ATOM 0 HD2 LYS A 41 15.482 13.072 0.235 1.00 0.00 H new ATOM 0 HD3 LYS A 41 14.133 12.889 1.339 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.447 11.262 2.723 1.00 0.00 H new ATOM 0 HE3 LYS A 41 16.782 11.344 1.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 17.145 12.829 3.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 16.993 13.737 2.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 15.700 13.657 3.154 1.00 0.00 H new ATOM 641 N CYS A 42 11.890 6.941 0.189 1.00 0.00 N ATOM 642 CA CYS A 42 11.113 5.838 0.832 1.00 0.00 C ATOM 643 C CYS A 42 12.133 4.692 0.802 1.00 0.00 C ATOM 644 O CYS A 42 12.321 4.107 1.851 1.00 0.00 O ATOM 645 CB CYS A 42 9.844 5.442 -0.005 1.00 0.00 C ATOM 646 SG CYS A 42 8.690 4.232 0.691 1.00 0.00 S ATOM 647 OXT CYS A 42 12.670 4.476 -0.278 1.00 0.00 O ATOM 0 H CYS A 42 12.262 6.698 -0.729 1.00 0.00 H new ATOM 0 HA CYS A 42 10.734 6.100 1.820 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.284 6.355 -0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.188 5.058 -0.965 1.00 0.00 H new