USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=10 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 -97:sc= 0.937 USER MOD Set 1.2: A 32 GLN : amide:sc= 0.822 K(o=1.8,f=0.14) USER MOD Set 2.1: A 26 ASN : amide:sc= 0.484 K(o=1.4,f=-1.6) USER MOD Set 2.2: A 27 GLN : amide:sc= 0.947 K(o=1.4,f=-0.34) USER MOD Set 3.1: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 36 THR OG1 : rot 180:sc= -0.662 USER MOD Single : A 1 CYS N :NH3+ -140:sc= 0.709 (180deg=-2.26!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 168:sc=-0.00442 (180deg=-0.122) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -1.26 K(o=-1.3,f=-2.8!) USER MOD Single : A 18 MET CE :methyl 155:sc= -6.73! (180deg=-8.27!) USER MOD Single : A 22 TYR OH : rot 21:sc= -0.402 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.0173 X(o=-0.017,f=0.29) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.156 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.458! USER MOD Single : A 40 LYS NZ :NH3+ 167:sc= -6.93! (180deg=-7.41!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.515 0.203 -0.035 1.00 0.00 N ATOM 2 CA CYS A 1 1.898 -0.151 -1.421 1.00 0.00 C ATOM 3 C CYS A 1 0.694 -0.403 -2.316 1.00 0.00 C ATOM 4 O CYS A 1 0.116 -1.471 -2.324 1.00 0.00 O ATOM 5 CB CYS A 1 2.780 -1.381 -1.452 1.00 0.00 C ATOM 6 SG CYS A 1 3.107 -2.132 -3.070 1.00 0.00 S ATOM 0 H1 CYS A 1 2.141 0.956 0.317 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.530 0.537 -0.022 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.605 -0.635 0.575 1.00 0.00 H new ATOM 0 HA CYS A 1 2.444 0.712 -1.803 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.738 -1.120 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.324 -2.139 -0.815 1.00 0.00 H new ATOM 13 N ALA A 2 0.338 0.616 -3.044 1.00 0.00 N ATOM 14 CA ALA A 2 -0.811 0.556 -3.991 1.00 0.00 C ATOM 15 C ALA A 2 -0.175 0.972 -5.327 1.00 0.00 C ATOM 16 O ALA A 2 0.939 1.467 -5.337 1.00 0.00 O ATOM 17 CB ALA A 2 -1.891 1.559 -3.550 1.00 0.00 C ATOM 0 H ALA A 2 0.812 1.519 -3.021 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.299 -0.417 -4.045 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.732 1.516 -4.242 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.234 1.307 -2.546 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.474 2.566 -3.549 1.00 0.00 H new ATOM 23 N LYS A 3 -0.850 0.783 -6.432 1.00 0.00 N ATOM 24 CA LYS A 3 -0.233 1.190 -7.737 1.00 0.00 C ATOM 25 C LYS A 3 -1.147 2.131 -8.504 1.00 0.00 C ATOM 26 O LYS A 3 -2.349 2.141 -8.301 1.00 0.00 O ATOM 27 CB LYS A 3 0.054 -0.045 -8.634 1.00 0.00 C ATOM 28 CG LYS A 3 1.348 -0.771 -8.168 1.00 0.00 C ATOM 29 CD LYS A 3 1.806 -1.737 -9.304 1.00 0.00 C ATOM 30 CE LYS A 3 3.200 -2.345 -8.997 1.00 0.00 C ATOM 31 NZ LYS A 3 3.144 -3.333 -7.875 1.00 0.00 N ATOM 0 H LYS A 3 -1.782 0.374 -6.492 1.00 0.00 H new ATOM 0 HA LYS A 3 0.703 1.695 -7.497 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.790 -0.734 -8.595 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.161 0.270 -9.672 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.131 -0.046 -7.948 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.161 -1.327 -7.249 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.075 -2.537 -9.421 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.842 -1.198 -10.251 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.588 -2.833 -9.891 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.896 -1.546 -8.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.095 -3.716 -7.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.798 -2.862 -7.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.499 -4.109 -8.128 1.00 0.00 H new ATOM 45 N LYS A 4 -0.523 2.892 -9.367 1.00 0.00 N ATOM 46 CA LYS A 4 -1.288 3.862 -10.188 1.00 0.00 C ATOM 47 C LYS A 4 -2.519 3.158 -10.803 1.00 0.00 C ATOM 48 O LYS A 4 -2.343 2.282 -11.637 1.00 0.00 O ATOM 49 CB LYS A 4 -0.338 4.482 -11.322 1.00 0.00 C ATOM 50 CG LYS A 4 0.369 3.518 -12.356 1.00 0.00 C ATOM 51 CD LYS A 4 1.578 2.741 -11.752 1.00 0.00 C ATOM 52 CE LYS A 4 2.379 1.983 -12.866 1.00 0.00 C ATOM 53 NZ LYS A 4 3.058 2.918 -13.833 1.00 0.00 N ATOM 0 H LYS A 4 0.483 2.879 -9.534 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.641 4.682 -9.563 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.933 5.194 -11.893 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.444 5.051 -10.819 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.362 2.802 -12.732 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.712 4.102 -13.210 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.239 3.437 -11.235 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.221 2.028 -11.009 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.128 1.344 -12.398 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.701 1.330 -13.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.731 2.383 -14.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.344 3.363 -14.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.568 3.654 -13.304 1.00 0.00 H new ATOM 67 N ARG A 5 -3.692 3.563 -10.358 1.00 0.00 N ATOM 68 CA ARG A 5 -5.038 3.019 -10.807 1.00 0.00 C ATOM 69 C ARG A 5 -5.885 2.530 -9.628 1.00 0.00 C ATOM 70 O ARG A 5 -7.066 2.806 -9.563 1.00 0.00 O ATOM 71 CB ARG A 5 -4.895 1.811 -11.763 1.00 0.00 C ATOM 72 CG ARG A 5 -6.239 1.174 -12.197 1.00 0.00 C ATOM 73 CD ARG A 5 -5.909 -0.086 -13.025 1.00 0.00 C ATOM 74 NE ARG A 5 -4.886 0.294 -14.057 1.00 0.00 N ATOM 75 CZ ARG A 5 -3.725 -0.287 -14.064 1.00 0.00 C ATOM 76 NH1 ARG A 5 -2.768 0.232 -13.348 1.00 0.00 N ATOM 77 NH2 ARG A 5 -3.602 -1.359 -14.792 1.00 0.00 N ATOM 0 H ARG A 5 -3.780 4.297 -9.655 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.518 3.857 -11.312 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.354 2.131 -12.654 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.286 1.049 -11.277 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.839 0.914 -11.325 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.824 1.879 -12.788 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.525 -0.876 -12.380 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.808 -0.474 -13.504 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.103 1.008 -14.752 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.941 1.075 -12.800 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.846 -0.204 -13.336 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.399 -1.708 -15.325 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.709 -1.850 -14.829 1.00 0.00 H new ATOM 91 N ASN A 6 -5.274 1.820 -8.723 1.00 0.00 N ATOM 92 CA ASN A 6 -6.049 1.297 -7.542 1.00 0.00 C ATOM 93 C ASN A 6 -5.457 2.088 -6.407 1.00 0.00 C ATOM 94 O ASN A 6 -4.659 1.629 -5.616 1.00 0.00 O ATOM 95 CB ASN A 6 -5.805 -0.230 -7.376 1.00 0.00 C ATOM 96 CG ASN A 6 -7.161 -0.936 -7.238 1.00 0.00 C ATOM 97 OD1 ASN A 6 -7.947 -0.974 -8.161 1.00 0.00 O ATOM 98 ND2 ASN A 6 -7.494 -1.508 -6.120 1.00 0.00 N ATOM 0 H ASN A 6 -4.284 1.576 -8.740 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.131 1.408 -7.620 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.262 -0.621 -8.236 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.189 -0.420 -6.497 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.397 -1.974 -6.035 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.852 -1.491 -5.328 1.00 0.00 H new ATOM 105 N TRP A 7 -5.895 3.308 -6.425 1.00 0.00 N ATOM 106 CA TRP A 7 -5.455 4.284 -5.418 1.00 0.00 C ATOM 107 C TRP A 7 -5.460 3.854 -3.941 1.00 0.00 C ATOM 108 O TRP A 7 -5.937 2.819 -3.515 1.00 0.00 O ATOM 109 CB TRP A 7 -6.317 5.573 -5.592 1.00 0.00 C ATOM 110 CG TRP A 7 -7.731 5.556 -5.014 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.086 5.140 -3.771 1.00 0.00 C ATOM 112 CD2 TRP A 7 -8.903 5.984 -5.596 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.358 5.274 -3.542 1.00 0.00 N ATOM 114 CE2 TRP A 7 -9.885 5.782 -4.624 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.256 6.529 -6.826 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.207 6.116 -4.880 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.582 6.866 -7.086 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.558 6.658 -6.113 1.00 0.00 C ATOM 0 H TRP A 7 -6.554 3.672 -7.113 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.394 4.430 -5.621 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.777 6.403 -5.137 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.391 5.787 -6.658 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.387 4.741 -3.051 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.850 5.030 -2.683 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.501 6.691 -7.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -11.962 5.956 -4.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.854 7.289 -8.042 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.587 6.917 -6.316 1.00 0.00 H new ATOM 129 N CYS A 8 -4.897 4.790 -3.241 1.00 0.00 N ATOM 130 CA CYS A 8 -4.695 4.774 -1.762 1.00 0.00 C ATOM 131 C CYS A 8 -5.601 5.827 -1.079 1.00 0.00 C ATOM 132 O CYS A 8 -5.867 5.809 0.109 1.00 0.00 O ATOM 133 CB CYS A 8 -3.207 5.049 -1.574 1.00 0.00 C ATOM 134 SG CYS A 8 -2.405 5.855 -2.991 1.00 0.00 S ATOM 0 H CYS A 8 -4.537 5.641 -3.673 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.972 3.827 -1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.075 5.677 -0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.699 4.106 -1.373 1.00 0.00 H new ATOM 139 N GLY A 9 -6.061 6.759 -1.866 1.00 0.00 N ATOM 140 CA GLY A 9 -6.947 7.836 -1.331 1.00 0.00 C ATOM 141 C GLY A 9 -6.006 8.987 -1.028 1.00 0.00 C ATOM 142 O GLY A 9 -6.123 10.093 -1.526 1.00 0.00 O ATOM 0 H GLY A 9 -5.861 6.823 -2.864 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.705 8.124 -2.059 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.474 7.508 -0.435 1.00 0.00 H new ATOM 146 N LYS A 10 -5.072 8.652 -0.187 1.00 0.00 N ATOM 147 CA LYS A 10 -4.027 9.579 0.271 1.00 0.00 C ATOM 148 C LYS A 10 -2.824 8.679 0.230 1.00 0.00 C ATOM 149 O LYS A 10 -2.940 7.497 0.476 1.00 0.00 O ATOM 150 CB LYS A 10 -4.393 10.032 1.691 1.00 0.00 C ATOM 151 CG LYS A 10 -3.221 10.746 2.402 1.00 0.00 C ATOM 152 CD LYS A 10 -3.643 11.026 3.860 1.00 0.00 C ATOM 153 CE LYS A 10 -4.642 12.199 3.955 1.00 0.00 C ATOM 154 NZ LYS A 10 -5.215 12.286 5.338 1.00 0.00 N ATOM 0 H LYS A 10 -4.996 7.719 0.218 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.881 10.494 -0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.250 10.704 1.646 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.697 9.166 2.279 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.326 10.125 2.378 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.977 11.677 1.891 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.094 10.130 4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.759 11.253 4.457 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.141 13.133 3.703 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.444 12.062 3.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.885 13.080 5.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.710 11.400 5.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.447 12.439 6.023 1.00 0.00 H new ATOM 168 N ASN A 11 -1.718 9.283 -0.080 1.00 0.00 N ATOM 169 CA ASN A 11 -0.400 8.575 -0.174 1.00 0.00 C ATOM 170 C ASN A 11 -0.211 7.392 0.804 1.00 0.00 C ATOM 171 O ASN A 11 0.554 6.481 0.555 1.00 0.00 O ATOM 172 CB ASN A 11 0.686 9.639 0.045 1.00 0.00 C ATOM 173 CG ASN A 11 2.035 8.976 -0.155 1.00 0.00 C ATOM 174 OD1 ASN A 11 2.236 8.269 -1.115 1.00 0.00 O ATOM 175 ND2 ASN A 11 2.983 9.164 0.705 1.00 0.00 N ATOM 0 H ASN A 11 -1.664 10.281 -0.282 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.341 8.106 -1.156 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.559 10.464 -0.656 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.612 10.059 1.048 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.890 8.718 0.570 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.823 9.759 1.518 1.00 0.00 H new ATOM 182 N GLU A 12 -0.938 7.489 1.889 1.00 0.00 N ATOM 183 CA GLU A 12 -0.952 6.498 3.014 1.00 0.00 C ATOM 184 C GLU A 12 -0.402 5.089 2.691 1.00 0.00 C ATOM 185 O GLU A 12 0.669 4.748 3.155 1.00 0.00 O ATOM 186 CB GLU A 12 -2.429 6.421 3.527 1.00 0.00 C ATOM 187 CG GLU A 12 -2.448 6.426 5.083 1.00 0.00 C ATOM 188 CD GLU A 12 -1.970 7.780 5.651 1.00 0.00 C ATOM 189 OE1 GLU A 12 -2.753 8.718 5.580 1.00 0.00 O ATOM 190 OE2 GLU A 12 -0.844 7.805 6.120 1.00 0.00 O ATOM 0 H GLU A 12 -1.568 8.275 2.050 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.257 6.858 3.773 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.001 7.266 3.145 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.907 5.516 3.151 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -3.458 6.218 5.436 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.809 5.627 5.458 1.00 0.00 H new ATOM 197 N ASP A 13 -1.112 4.312 1.907 1.00 0.00 N ATOM 198 CA ASP A 13 -0.606 2.939 1.583 1.00 0.00 C ATOM 199 C ASP A 13 -0.087 2.827 0.145 1.00 0.00 C ATOM 200 O ASP A 13 -0.277 1.812 -0.501 1.00 0.00 O ATOM 201 CB ASP A 13 -1.755 1.877 1.799 1.00 0.00 C ATOM 202 CG ASP A 13 -2.113 1.662 3.278 1.00 0.00 C ATOM 203 OD1 ASP A 13 -1.873 2.565 4.059 1.00 0.00 O ATOM 204 OD2 ASP A 13 -2.621 0.583 3.543 1.00 0.00 O ATOM 0 H ASP A 13 -2.005 4.563 1.483 1.00 0.00 H new ATOM 0 HA ASP A 13 0.229 2.743 2.256 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.645 2.201 1.260 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.448 0.926 1.365 1.00 0.00 H new ATOM 209 N CYS A 14 0.574 3.831 -0.360 1.00 0.00 N ATOM 210 CA CYS A 14 1.077 3.713 -1.760 1.00 0.00 C ATOM 211 C CYS A 14 2.349 2.892 -1.762 1.00 0.00 C ATOM 212 O CYS A 14 2.897 2.548 -0.728 1.00 0.00 O ATOM 213 CB CYS A 14 1.352 5.102 -2.329 1.00 0.00 C ATOM 214 SG CYS A 14 1.693 5.043 -4.103 1.00 0.00 S ATOM 0 H CYS A 14 0.785 4.707 0.119 1.00 0.00 H new ATOM 0 HA CYS A 14 0.326 3.222 -2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.493 5.747 -2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.201 5.546 -1.810 1.00 0.00 H new ATOM 219 N CYS A 15 2.742 2.567 -2.967 1.00 0.00 N ATOM 220 CA CYS A 15 3.971 1.766 -3.243 1.00 0.00 C ATOM 221 C CYS A 15 4.956 2.721 -3.907 1.00 0.00 C ATOM 222 O CYS A 15 4.825 3.070 -5.057 1.00 0.00 O ATOM 223 CB CYS A 15 3.634 0.589 -4.199 1.00 0.00 C ATOM 224 SG CYS A 15 4.529 -0.954 -3.885 1.00 0.00 S ATOM 0 H CYS A 15 2.235 2.839 -3.809 1.00 0.00 H new ATOM 0 HA CYS A 15 4.386 1.339 -2.330 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.565 0.387 -4.135 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.838 0.905 -5.222 1.00 0.00 H new ATOM 229 N CYS A 16 5.899 3.120 -3.114 1.00 0.00 N ATOM 230 CA CYS A 16 6.994 4.059 -3.510 1.00 0.00 C ATOM 231 C CYS A 16 7.506 3.792 -4.941 1.00 0.00 C ATOM 232 O CYS A 16 7.477 2.667 -5.391 1.00 0.00 O ATOM 233 CB CYS A 16 8.128 3.879 -2.517 1.00 0.00 C ATOM 234 SG CYS A 16 7.651 3.360 -0.850 1.00 0.00 S ATOM 0 H CYS A 16 5.964 2.816 -2.142 1.00 0.00 H new ATOM 0 HA CYS A 16 6.609 5.079 -3.501 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.823 3.143 -2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.670 4.821 -2.441 1.00 0.00 H new ATOM 239 N PRO A 17 7.975 4.801 -5.632 1.00 0.00 N ATOM 240 CA PRO A 17 8.051 6.233 -5.254 1.00 0.00 C ATOM 241 C PRO A 17 6.980 7.044 -5.939 1.00 0.00 C ATOM 242 O PRO A 17 7.182 7.660 -6.958 1.00 0.00 O ATOM 243 CB PRO A 17 9.474 6.589 -5.632 1.00 0.00 C ATOM 244 CG PRO A 17 9.550 5.922 -7.058 1.00 0.00 C ATOM 245 CD PRO A 17 8.580 4.691 -6.989 1.00 0.00 C ATOM 0 HA PRO A 17 7.856 6.444 -4.203 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.640 7.666 -5.666 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.206 6.175 -4.938 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.244 6.621 -7.836 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.567 5.609 -7.292 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.822 4.733 -7.771 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.116 3.750 -7.115 1.00 0.00 H new ATOM 253 N MET A 18 5.844 7.000 -5.325 1.00 0.00 N ATOM 254 CA MET A 18 4.634 7.710 -5.799 1.00 0.00 C ATOM 255 C MET A 18 3.893 8.281 -4.624 1.00 0.00 C ATOM 256 O MET A 18 4.164 7.951 -3.486 1.00 0.00 O ATOM 257 CB MET A 18 3.776 6.743 -6.452 1.00 0.00 C ATOM 258 CG MET A 18 4.380 6.208 -7.735 1.00 0.00 C ATOM 259 SD MET A 18 4.850 4.466 -7.706 1.00 0.00 S ATOM 260 CE MET A 18 3.222 3.964 -7.105 1.00 0.00 C ATOM 0 H MET A 18 5.696 6.471 -4.465 1.00 0.00 H new ATOM 0 HA MET A 18 4.915 8.513 -6.481 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.583 5.914 -5.771 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.814 7.205 -6.672 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.665 6.360 -8.543 1.00 0.00 H new ATOM 0 HG3 MET A 18 5.263 6.800 -7.975 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.032 2.929 -7.391 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.192 4.052 -6.019 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.458 4.607 -7.542 1.00 0.00 H new ATOM 270 N LYS A 19 2.982 9.121 -5.004 1.00 0.00 N ATOM 271 CA LYS A 19 2.105 9.799 -3.996 1.00 0.00 C ATOM 272 C LYS A 19 0.686 9.579 -4.519 1.00 0.00 C ATOM 273 O LYS A 19 0.542 9.451 -5.718 1.00 0.00 O ATOM 274 CB LYS A 19 2.459 11.289 -3.948 1.00 0.00 C ATOM 275 CG LYS A 19 1.534 12.085 -2.964 1.00 0.00 C ATOM 276 CD LYS A 19 2.404 12.758 -1.874 1.00 0.00 C ATOM 277 CE LYS A 19 1.609 13.833 -1.100 1.00 0.00 C ATOM 278 NZ LYS A 19 2.556 14.597 -0.225 1.00 0.00 N ATOM 0 H LYS A 19 2.798 9.375 -5.975 1.00 0.00 H new ATOM 0 HA LYS A 19 2.220 9.412 -2.984 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.498 11.404 -3.641 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.374 11.714 -4.948 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.967 12.839 -3.510 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.810 11.413 -2.504 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.768 12.002 -1.179 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.280 13.214 -2.336 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.110 14.508 -1.796 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.831 13.366 -0.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.032 15.325 0.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.012 13.945 0.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.282 15.052 -0.814 1.00 0.00 H new ATOM 292 N CYS A 20 -0.341 9.542 -3.703 1.00 0.00 N ATOM 293 CA CYS A 20 -1.676 9.324 -4.329 1.00 0.00 C ATOM 294 C CYS A 20 -2.000 10.726 -4.851 1.00 0.00 C ATOM 295 O CYS A 20 -1.853 11.684 -4.115 1.00 0.00 O ATOM 296 CB CYS A 20 -2.664 8.847 -3.242 1.00 0.00 C ATOM 297 SG CYS A 20 -3.614 7.356 -3.604 1.00 0.00 S ATOM 0 H CYS A 20 -0.318 9.647 -2.689 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.720 8.569 -5.114 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.102 8.677 -2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.366 9.657 -3.042 1.00 0.00 H new ATOM 302 N ILE A 21 -2.417 10.808 -6.081 1.00 0.00 N ATOM 303 CA ILE A 21 -2.744 12.128 -6.680 1.00 0.00 C ATOM 304 C ILE A 21 -4.242 12.331 -6.785 1.00 0.00 C ATOM 305 O ILE A 21 -5.029 11.418 -6.647 1.00 0.00 O ATOM 306 CB ILE A 21 -2.058 12.164 -8.051 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.604 11.649 -7.904 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.041 13.591 -8.676 1.00 0.00 C ATOM 309 CD1 ILE A 21 0.214 12.329 -6.857 1.00 0.00 C ATOM 0 H ILE A 21 -2.546 10.009 -6.702 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.385 12.945 -6.054 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.631 11.524 -8.722 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.635 10.583 -7.681 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.099 11.759 -8.864 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.544 13.558 -9.645 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.064 13.944 -8.805 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.503 14.271 -8.015 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.213 11.894 -6.837 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.286 13.392 -7.085 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.259 12.198 -5.884 1.00 0.00 H new ATOM 321 N TYR A 22 -4.553 13.564 -7.052 1.00 0.00 N ATOM 322 CA TYR A 22 -5.951 14.043 -7.191 1.00 0.00 C ATOM 323 C TYR A 22 -6.158 14.563 -8.613 1.00 0.00 C ATOM 324 O TYR A 22 -5.199 14.793 -9.322 1.00 0.00 O ATOM 325 CB TYR A 22 -6.087 15.117 -6.086 1.00 0.00 C ATOM 326 CG TYR A 22 -5.626 14.403 -4.796 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.522 13.676 -4.057 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.301 14.433 -4.390 1.00 0.00 C ATOM 329 CE1 TYR A 22 -6.114 12.987 -2.939 1.00 0.00 C ATOM 330 CE2 TYR A 22 -3.893 13.743 -3.270 1.00 0.00 C ATOM 331 CZ TYR A 22 -4.801 13.011 -2.534 1.00 0.00 C ATOM 332 OH TYR A 22 -4.431 12.305 -1.409 1.00 0.00 O ATOM 0 H TYR A 22 -3.856 14.296 -7.186 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.720 13.281 -7.060 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.468 15.988 -6.301 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.115 15.470 -5.999 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.559 13.644 -4.356 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.581 15.003 -4.958 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.836 12.419 -2.371 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.857 13.775 -2.967 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.096 11.608 -1.227 1.00 0.00 H new ATOM 342 N ALA A 23 -7.389 14.728 -8.989 1.00 0.00 N ATOM 343 CA ALA A 23 -7.720 15.228 -10.353 1.00 0.00 C ATOM 344 C ALA A 23 -8.861 16.221 -10.141 1.00 0.00 C ATOM 345 O ALA A 23 -9.202 16.470 -9.004 1.00 0.00 O ATOM 346 CB ALA A 23 -8.151 14.023 -11.210 1.00 0.00 C ATOM 0 H ALA A 23 -8.199 14.535 -8.400 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.889 15.711 -10.867 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.399 14.362 -12.216 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.335 13.302 -11.261 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.024 13.551 -10.760 1.00 0.00 H new ATOM 352 N TRP A 24 -9.405 16.749 -11.210 1.00 0.00 N ATOM 353 CA TRP A 24 -10.542 17.729 -11.106 1.00 0.00 C ATOM 354 C TRP A 24 -11.531 17.317 -9.989 1.00 0.00 C ATOM 355 O TRP A 24 -12.135 18.157 -9.354 1.00 0.00 O ATOM 356 CB TRP A 24 -11.253 17.801 -12.489 1.00 0.00 C ATOM 357 CG TRP A 24 -12.013 16.506 -12.771 1.00 0.00 C ATOM 358 CD1 TRP A 24 -11.666 15.391 -13.490 1.00 0.00 C ATOM 359 CD2 TRP A 24 -13.254 16.239 -12.285 1.00 0.00 C ATOM 360 NE1 TRP A 24 -12.618 14.491 -13.460 1.00 0.00 N ATOM 361 CE2 TRP A 24 -13.601 14.974 -12.734 1.00 0.00 C ATOM 362 CE3 TRP A 24 -14.104 16.989 -11.486 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -14.840 14.457 -12.360 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -15.326 16.474 -11.118 1.00 0.00 C ATOM 365 CH2 TRP A 24 -15.704 15.204 -11.552 1.00 0.00 C ATOM 0 H TRP A 24 -9.109 16.543 -12.164 1.00 0.00 H new ATOM 0 HA TRP A 24 -10.158 18.714 -10.839 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.943 18.645 -12.506 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.517 17.975 -13.274 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -10.729 15.270 -14.013 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -12.599 13.580 -13.918 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -13.808 17.973 -11.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.135 13.474 -12.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -15.991 17.053 -10.494 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -16.662 14.797 -11.265 1.00 0.00 H new ATOM 376 N TYR A 25 -11.654 16.019 -9.837 1.00 0.00 N ATOM 377 CA TYR A 25 -12.545 15.387 -8.814 1.00 0.00 C ATOM 378 C TYR A 25 -12.472 16.026 -7.418 1.00 0.00 C ATOM 379 O TYR A 25 -11.583 16.782 -7.078 1.00 0.00 O ATOM 380 CB TYR A 25 -12.193 13.873 -8.676 1.00 0.00 C ATOM 381 CG TYR A 25 -13.190 13.031 -9.484 1.00 0.00 C ATOM 382 CD1 TYR A 25 -14.522 13.004 -9.112 1.00 0.00 C ATOM 383 CD2 TYR A 25 -12.789 12.297 -10.581 1.00 0.00 C ATOM 384 CE1 TYR A 25 -15.437 12.259 -9.819 1.00 0.00 C ATOM 385 CE2 TYR A 25 -13.709 11.551 -11.286 1.00 0.00 C ATOM 386 CZ TYR A 25 -15.035 11.525 -10.915 1.00 0.00 C ATOM 387 OH TYR A 25 -15.931 10.774 -11.646 1.00 0.00 O ATOM 0 H TYR A 25 -11.148 15.343 -10.409 1.00 0.00 H new ATOM 0 HA TYR A 25 -13.560 15.541 -9.180 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -11.179 13.692 -9.032 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.220 13.578 -7.627 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -14.848 13.575 -8.255 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.754 12.307 -10.888 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -16.473 12.249 -9.515 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -13.385 10.978 -12.142 1.00 0.00 H new ATOM 0 HH TYR A 25 -15.461 10.328 -12.381 1.00 0.00 H new ATOM 397 N ASN A 26 -13.433 15.661 -6.621 1.00 0.00 N ATOM 398 CA ASN A 26 -13.523 16.186 -5.232 1.00 0.00 C ATOM 399 C ASN A 26 -13.264 15.056 -4.231 1.00 0.00 C ATOM 400 O ASN A 26 -14.198 14.429 -3.773 1.00 0.00 O ATOM 401 CB ASN A 26 -14.925 16.787 -5.046 1.00 0.00 C ATOM 402 CG ASN A 26 -14.990 17.516 -3.702 1.00 0.00 C ATOM 403 OD1 ASN A 26 -14.913 16.930 -2.642 1.00 0.00 O ATOM 404 ND2 ASN A 26 -15.130 18.806 -3.681 1.00 0.00 N ATOM 0 H ASN A 26 -14.174 15.009 -6.878 1.00 0.00 H new ATOM 0 HA ASN A 26 -12.772 16.956 -5.057 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -15.147 17.479 -5.859 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.678 16.000 -5.082 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -15.173 19.300 -2.790 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.197 19.326 -4.556 1.00 0.00 H new ATOM 411 N GLN A 27 -11.998 14.848 -3.966 1.00 0.00 N ATOM 412 CA GLN A 27 -11.454 13.811 -3.015 1.00 0.00 C ATOM 413 C GLN A 27 -11.065 12.549 -3.786 1.00 0.00 C ATOM 414 O GLN A 27 -11.265 12.486 -4.982 1.00 0.00 O ATOM 415 CB GLN A 27 -12.500 13.432 -1.917 1.00 0.00 C ATOM 416 CG GLN A 27 -12.908 14.710 -1.137 1.00 0.00 C ATOM 417 CD GLN A 27 -14.141 14.398 -0.296 1.00 0.00 C ATOM 418 OE1 GLN A 27 -14.083 13.610 0.625 1.00 0.00 O ATOM 419 NE2 GLN A 27 -15.265 14.986 -0.583 1.00 0.00 N ATOM 0 H GLN A 27 -11.260 15.398 -4.405 1.00 0.00 H new ATOM 0 HA GLN A 27 -10.579 14.240 -2.527 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.377 12.976 -2.376 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -12.078 12.694 -1.235 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.089 15.040 -0.498 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.120 15.524 -1.830 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -15.311 15.648 -1.358 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.100 14.785 -0.033 1.00 0.00 H new ATOM 428 N GLN A 28 -10.525 11.610 -3.045 1.00 0.00 N ATOM 429 CA GLN A 28 -10.050 10.274 -3.552 1.00 0.00 C ATOM 430 C GLN A 28 -8.647 10.553 -4.118 1.00 0.00 C ATOM 431 O GLN A 28 -8.387 11.666 -4.519 1.00 0.00 O ATOM 432 CB GLN A 28 -11.054 9.737 -4.637 1.00 0.00 C ATOM 433 CG GLN A 28 -12.476 9.565 -3.975 1.00 0.00 C ATOM 434 CD GLN A 28 -13.598 9.596 -5.025 1.00 0.00 C ATOM 435 OE1 GLN A 28 -13.432 9.139 -6.135 1.00 0.00 O ATOM 436 NE2 GLN A 28 -14.758 10.113 -4.738 1.00 0.00 N ATOM 0 H GLN A 28 -10.385 11.724 -2.041 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.006 9.501 -2.785 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -11.110 10.431 -5.476 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.705 8.784 -5.035 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.513 8.621 -3.431 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.637 10.360 -3.246 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.926 10.505 -3.812 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -15.498 10.126 -5.440 1.00 0.00 H new ATOM 445 N GLY A 29 -7.783 9.574 -4.149 1.00 0.00 N ATOM 446 CA GLY A 29 -6.393 9.808 -4.679 1.00 0.00 C ATOM 447 C GLY A 29 -5.987 8.783 -5.726 1.00 0.00 C ATOM 448 O GLY A 29 -6.859 8.214 -6.344 1.00 0.00 O ATOM 0 H GLY A 29 -7.971 8.623 -3.833 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.337 10.807 -5.112 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.683 9.779 -3.852 1.00 0.00 H new ATOM 452 N SER A 30 -4.707 8.565 -5.914 1.00 0.00 N ATOM 453 CA SER A 30 -4.216 7.561 -6.923 1.00 0.00 C ATOM 454 C SER A 30 -2.711 7.649 -7.114 1.00 0.00 C ATOM 455 O SER A 30 -2.227 8.595 -7.690 1.00 0.00 O ATOM 456 CB SER A 30 -4.863 7.778 -8.308 1.00 0.00 C ATOM 457 OG SER A 30 -4.249 6.821 -9.172 1.00 0.00 O ATOM 0 H SER A 30 -3.966 9.047 -5.404 1.00 0.00 H new ATOM 0 HA SER A 30 -4.493 6.585 -6.525 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.942 7.631 -8.264 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.694 8.794 -8.665 1.00 0.00 H new ATOM 0 HG SER A 30 -3.521 7.249 -9.669 1.00 0.00 H new ATOM 463 N CYS A 31 -2.007 6.680 -6.606 1.00 0.00 N ATOM 464 CA CYS A 31 -0.517 6.597 -6.711 1.00 0.00 C ATOM 465 C CYS A 31 0.132 7.081 -8.040 1.00 0.00 C ATOM 466 O CYS A 31 0.141 6.299 -8.973 1.00 0.00 O ATOM 467 CB CYS A 31 -0.121 5.143 -6.489 1.00 0.00 C ATOM 468 SG CYS A 31 -0.086 4.422 -4.838 1.00 0.00 S ATOM 0 H CYS A 31 -2.423 5.901 -6.096 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.141 7.290 -5.959 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.799 4.534 -7.087 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.876 5.017 -6.911 1.00 0.00 H new ATOM 473 N GLN A 32 0.662 8.273 -8.150 1.00 0.00 N ATOM 474 CA GLN A 32 1.279 8.664 -9.458 1.00 0.00 C ATOM 475 C GLN A 32 2.680 8.983 -9.054 1.00 0.00 C ATOM 476 O GLN A 32 2.937 9.335 -7.910 1.00 0.00 O ATOM 477 CB GLN A 32 0.683 9.917 -10.115 1.00 0.00 C ATOM 478 CG GLN A 32 -0.872 9.874 -10.207 1.00 0.00 C ATOM 479 CD GLN A 32 -1.429 8.790 -11.108 1.00 0.00 C ATOM 480 OE1 GLN A 32 -2.101 7.860 -10.709 1.00 0.00 O ATOM 481 NE2 GLN A 32 -1.181 8.875 -12.371 1.00 0.00 N ATOM 0 H GLN A 32 0.696 8.977 -7.413 1.00 0.00 H new ATOM 0 HA GLN A 32 1.136 7.873 -10.194 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.984 10.797 -9.546 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.098 10.028 -11.117 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.277 9.736 -9.204 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.227 10.841 -10.564 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.619 9.647 -12.730 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.547 8.170 -13.011 1.00 0.00 H new ATOM 490 N THR A 33 3.573 8.873 -9.989 1.00 0.00 N ATOM 491 CA THR A 33 4.959 9.163 -9.615 1.00 0.00 C ATOM 492 C THR A 33 5.314 10.638 -9.551 1.00 0.00 C ATOM 493 O THR A 33 6.257 11.096 -10.179 1.00 0.00 O ATOM 494 CB THR A 33 5.916 8.498 -10.628 1.00 0.00 C ATOM 495 OG1 THR A 33 5.099 7.928 -11.647 1.00 0.00 O ATOM 496 CG2 THR A 33 6.560 7.363 -10.005 1.00 0.00 C ATOM 0 H THR A 33 3.406 8.605 -10.959 1.00 0.00 H new ATOM 0 HA THR A 33 5.067 8.765 -8.606 1.00 0.00 H new ATOM 0 HB THR A 33 6.640 9.229 -10.988 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.667 7.494 -12.317 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.236 6.892 -10.718 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.126 7.698 -9.135 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.804 6.643 -9.691 1.00 0.00 H new ATOM 504 N THR A 34 4.565 11.392 -8.807 1.00 0.00 N ATOM 505 CA THR A 34 4.962 12.815 -8.767 1.00 0.00 C ATOM 506 C THR A 34 4.625 13.464 -7.463 1.00 0.00 C ATOM 507 O THR A 34 3.976 12.849 -6.645 1.00 0.00 O ATOM 508 CB THR A 34 4.295 13.535 -9.968 1.00 0.00 C ATOM 509 OG1 THR A 34 4.643 14.915 -9.838 1.00 0.00 O ATOM 510 CG2 THR A 34 2.779 13.425 -9.828 1.00 0.00 C ATOM 0 H THR A 34 3.751 11.112 -8.260 1.00 0.00 H new ATOM 0 HA THR A 34 6.046 12.891 -8.850 1.00 0.00 H new ATOM 0 HB THR A 34 4.613 13.108 -10.919 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.247 15.423 -10.577 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.299 13.928 -10.667 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.490 12.374 -9.821 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.465 13.894 -8.896 1.00 0.00 H new ATOM 518 N ILE A 35 5.112 14.677 -7.356 1.00 0.00 N ATOM 519 CA ILE A 35 4.987 15.609 -6.190 1.00 0.00 C ATOM 520 C ILE A 35 6.031 15.068 -5.199 1.00 0.00 C ATOM 521 O ILE A 35 6.862 15.775 -4.670 1.00 0.00 O ATOM 522 CB ILE A 35 3.511 15.580 -5.602 1.00 0.00 C ATOM 523 CG1 ILE A 35 3.241 17.018 -5.033 1.00 0.00 C ATOM 524 CG2 ILE A 35 3.340 14.575 -4.436 1.00 0.00 C ATOM 525 CD1 ILE A 35 1.793 17.163 -4.513 1.00 0.00 C ATOM 0 H ILE A 35 5.647 15.096 -8.116 1.00 0.00 H new ATOM 0 HA ILE A 35 5.163 16.656 -6.439 1.00 0.00 H new ATOM 0 HB ILE A 35 2.825 15.277 -6.393 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.941 17.227 -4.224 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.424 17.758 -5.812 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.310 14.603 -4.079 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.576 13.570 -4.785 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.014 14.844 -3.622 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.644 18.172 -4.127 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.093 16.980 -5.329 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.619 16.440 -3.716 1.00 0.00 H new ATOM 537 N THR A 36 5.938 13.794 -4.964 1.00 0.00 N ATOM 538 CA THR A 36 6.865 13.088 -4.045 1.00 0.00 C ATOM 539 C THR A 36 6.979 11.695 -4.661 1.00 0.00 C ATOM 540 O THR A 36 7.061 10.707 -3.957 1.00 0.00 O ATOM 541 CB THR A 36 6.240 13.039 -2.643 1.00 0.00 C ATOM 542 OG1 THR A 36 5.888 14.384 -2.333 1.00 0.00 O ATOM 543 CG2 THR A 36 7.291 12.699 -1.581 1.00 0.00 C ATOM 0 H THR A 36 5.232 13.192 -5.387 1.00 0.00 H new ATOM 0 HA THR A 36 7.839 13.564 -3.933 1.00 0.00 H new ATOM 0 HB THR A 36 5.427 12.314 -2.641 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.479 14.418 -1.443 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.820 12.671 -0.599 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.729 11.725 -1.801 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.073 13.458 -1.587 1.00 0.00 H new ATOM 551 N GLY A 37 6.983 11.654 -5.972 1.00 0.00 N ATOM 552 CA GLY A 37 7.085 10.343 -6.666 1.00 0.00 C ATOM 553 C GLY A 37 8.408 10.139 -7.380 1.00 0.00 C ATOM 554 O GLY A 37 8.497 9.577 -8.456 1.00 0.00 O ATOM 0 H GLY A 37 6.920 12.468 -6.583 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.947 9.544 -5.938 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.274 10.259 -7.389 1.00 0.00 H new ATOM 558 N LEU A 38 9.409 10.646 -6.717 1.00 0.00 N ATOM 559 CA LEU A 38 10.796 10.533 -7.255 1.00 0.00 C ATOM 560 C LEU A 38 11.851 10.745 -6.156 1.00 0.00 C ATOM 561 O LEU A 38 12.580 9.859 -5.758 1.00 0.00 O ATOM 562 CB LEU A 38 10.938 11.575 -8.394 1.00 0.00 C ATOM 563 CG LEU A 38 12.395 11.620 -8.953 1.00 0.00 C ATOM 564 CD1 LEU A 38 12.793 10.230 -9.521 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.451 12.658 -10.088 1.00 0.00 C ATOM 0 H LEU A 38 9.328 11.134 -5.825 1.00 0.00 H new ATOM 0 HA LEU A 38 10.969 9.528 -7.641 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.246 11.331 -9.200 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.659 12.561 -8.023 1.00 0.00 H new ATOM 0 HG LEU A 38 13.084 11.888 -8.152 1.00 0.00 H new ATOM 0 HD11 LEU A 38 13.811 10.273 -9.908 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.737 9.484 -8.729 1.00 0.00 H new ATOM 0 HD13 LEU A 38 12.110 9.957 -10.325 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.463 12.703 -10.491 1.00 0.00 H new ATOM 0 HD22 LEU A 38 11.758 12.370 -10.879 1.00 0.00 H new ATOM 0 HD23 LEU A 38 12.172 13.637 -9.700 1.00 0.00 H new ATOM 577 N PHE A 39 11.881 11.952 -5.674 1.00 0.00 N ATOM 578 CA PHE A 39 12.838 12.382 -4.601 1.00 0.00 C ATOM 579 C PHE A 39 12.128 12.213 -3.261 1.00 0.00 C ATOM 580 O PHE A 39 11.989 13.132 -2.476 1.00 0.00 O ATOM 581 CB PHE A 39 13.217 13.868 -4.858 1.00 0.00 C ATOM 582 CG PHE A 39 11.950 14.624 -5.315 1.00 0.00 C ATOM 583 CD1 PHE A 39 11.082 15.198 -4.405 1.00 0.00 C ATOM 584 CD2 PHE A 39 11.652 14.710 -6.666 1.00 0.00 C ATOM 585 CE1 PHE A 39 9.940 15.841 -4.835 1.00 0.00 C ATOM 586 CE2 PHE A 39 10.511 15.353 -7.096 1.00 0.00 C ATOM 587 CZ PHE A 39 9.653 15.920 -6.180 1.00 0.00 C ATOM 0 H PHE A 39 11.257 12.695 -5.989 1.00 0.00 H new ATOM 0 HA PHE A 39 13.752 11.788 -4.599 1.00 0.00 H new ATOM 0 HB2 PHE A 39 13.621 14.318 -3.951 1.00 0.00 H new ATOM 0 HB3 PHE A 39 13.994 13.935 -5.620 1.00 0.00 H new ATOM 0 HD1 PHE A 39 11.300 15.143 -3.349 1.00 0.00 H new ATOM 0 HD2 PHE A 39 12.321 14.268 -7.390 1.00 0.00 H new ATOM 0 HE1 PHE A 39 9.268 16.284 -4.115 1.00 0.00 H new ATOM 0 HE2 PHE A 39 10.290 15.412 -8.151 1.00 0.00 H new ATOM 0 HZ PHE A 39 8.759 16.425 -6.515 1.00 0.00 H new ATOM 597 N LYS A 40 11.705 11.000 -3.040 1.00 0.00 N ATOM 598 CA LYS A 40 10.981 10.684 -1.772 1.00 0.00 C ATOM 599 C LYS A 40 11.854 9.858 -0.829 1.00 0.00 C ATOM 600 O LYS A 40 12.854 9.281 -1.198 1.00 0.00 O ATOM 601 CB LYS A 40 9.669 9.890 -2.121 1.00 0.00 C ATOM 602 CG LYS A 40 8.876 9.521 -0.823 1.00 0.00 C ATOM 603 CD LYS A 40 7.578 8.731 -1.118 1.00 0.00 C ATOM 604 CE LYS A 40 6.923 8.371 0.248 1.00 0.00 C ATOM 605 NZ LYS A 40 7.894 7.619 1.102 1.00 0.00 N ATOM 0 H LYS A 40 11.827 10.214 -3.679 1.00 0.00 H new ATOM 0 HA LYS A 40 10.733 11.617 -1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 40 9.040 10.491 -2.778 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.924 8.981 -2.667 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.515 8.929 -0.168 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.625 10.434 -0.284 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.896 9.328 -1.724 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.801 7.827 -1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.606 9.280 0.759 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.029 7.769 0.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.537 7.575 2.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.007 6.654 0.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.814 8.104 1.091 1.00 0.00 H new ATOM 619 N LYS A 41 11.396 9.855 0.389 1.00 0.00 N ATOM 620 CA LYS A 41 12.048 9.125 1.503 1.00 0.00 C ATOM 621 C LYS A 41 10.972 8.066 1.804 1.00 0.00 C ATOM 622 O LYS A 41 9.968 8.380 2.424 1.00 0.00 O ATOM 623 CB LYS A 41 12.259 10.093 2.700 1.00 0.00 C ATOM 624 CG LYS A 41 13.007 11.385 2.245 1.00 0.00 C ATOM 625 CD LYS A 41 14.513 11.124 1.940 1.00 0.00 C ATOM 626 CE LYS A 41 15.331 11.119 3.259 1.00 0.00 C ATOM 627 NZ LYS A 41 16.785 10.889 2.978 1.00 0.00 N ATOM 0 H LYS A 41 10.552 10.356 0.668 1.00 0.00 H new ATOM 0 HA LYS A 41 13.032 8.706 1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 41 11.294 10.359 3.132 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.831 9.593 3.481 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.523 11.787 1.355 1.00 0.00 H new ATOM 0 HG3 LYS A 41 12.923 12.143 3.023 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.628 10.169 1.428 1.00 0.00 H new ATOM 0 HD3 LYS A 41 14.895 11.893 1.269 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.201 12.069 3.777 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.956 10.340 3.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 17.316 10.889 3.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 16.906 9.971 2.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 17.144 11.647 2.363 1.00 0.00 H new ATOM 641 N CYS A 42 11.163 6.862 1.336 1.00 0.00 N ATOM 642 CA CYS A 42 10.172 5.779 1.590 1.00 0.00 C ATOM 643 C CYS A 42 11.024 4.656 2.209 1.00 0.00 C ATOM 644 O CYS A 42 11.022 3.541 1.719 1.00 0.00 O ATOM 645 CB CYS A 42 9.523 5.423 0.210 1.00 0.00 C ATOM 646 SG CYS A 42 7.742 5.099 0.164 1.00 0.00 S ATOM 647 OXT CYS A 42 11.657 5.016 3.189 1.00 0.00 O ATOM 0 H CYS A 42 11.972 6.581 0.783 1.00 0.00 H new ATOM 0 HA CYS A 42 9.344 6.016 2.259 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.731 6.243 -0.478 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.032 4.542 -0.181 1.00 0.00 H new TER 652 CYS A 42