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 19 LYS NZ :NH3+ -129:sc=-0.00659 (180deg=-1.94) USER MOD Set 1.2: A 22 TYR OH : rot -140:sc= 0.857 USER MOD Set 2.1: A 4 LYS NZ :NH3+ -114:sc= 2.28 (180deg=0) USER MOD Set 2.2: A 32 GLN : amide:sc= 0.403 K(o=3.8,f=-7.6!) USER MOD Set 2.3: A 33 THR OG1 : rot 174:sc= 1.09 USER MOD Single : A 1 CYS N :NH3+ -145:sc= -5.17! (180deg=-7.33!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -135:sc= 0.0266 (180deg=-3.17!) USER MOD Single : A 11 ASN : amide:sc= -0.492 K(o=-0.49,f=-2.4!) USER MOD Single : A 18 MET CE :methyl 151:sc= -4.68! (180deg=-8.68!) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.544 USER MOD Single : A 26 ASN : amide:sc= 0.935 K(o=0.93,f=-0.23) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.0026) USER MOD Single : A 28 GLN : amide:sc= -0.316 X(o=-0.32,f=-0.21!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 67:sc= -0.08! USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.383 USER MOD Single : A 40 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.303) USER MOD Single : A 41 LYS NZ :NH3+ 155:sc= -0.118 (180deg=-0.86) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.625 0.442 0.167 1.00 0.00 N ATOM 2 CA CYS A 1 1.374 -0.031 -1.017 1.00 0.00 C ATOM 3 C CYS A 1 0.367 -0.370 -2.127 1.00 0.00 C ATOM 4 O CYS A 1 -0.174 -1.460 -2.164 1.00 0.00 O ATOM 5 CB CYS A 1 2.194 -1.280 -0.700 1.00 0.00 C ATOM 6 SG CYS A 1 2.815 -2.242 -2.105 1.00 0.00 S ATOM 0 H1 CYS A 1 1.172 1.182 0.651 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.292 0.830 -0.134 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.467 -0.353 0.818 1.00 0.00 H new ATOM 0 HA CYS A 1 2.059 0.757 -1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.048 -0.978 -0.093 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.582 -1.939 -0.084 1.00 0.00 H new ATOM 13 N ALA A 2 0.130 0.576 -2.994 1.00 0.00 N ATOM 14 CA ALA A 2 -0.823 0.375 -4.132 1.00 0.00 C ATOM 15 C ALA A 2 0.085 0.385 -5.366 1.00 0.00 C ATOM 16 O ALA A 2 1.201 0.861 -5.274 1.00 0.00 O ATOM 17 CB ALA A 2 -1.825 1.545 -4.188 1.00 0.00 C ATOM 0 H ALA A 2 0.563 1.499 -2.964 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.411 -0.539 -4.049 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.516 1.393 -5.018 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.385 1.590 -3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.284 2.480 -4.332 1.00 0.00 H new ATOM 23 N LYS A 3 -0.376 -0.115 -6.485 1.00 0.00 N ATOM 24 CA LYS A 3 0.501 -0.120 -7.709 1.00 0.00 C ATOM 25 C LYS A 3 -0.169 0.672 -8.826 1.00 0.00 C ATOM 26 O LYS A 3 -0.320 0.208 -9.945 1.00 0.00 O ATOM 27 CB LYS A 3 0.763 -1.575 -8.216 1.00 0.00 C ATOM 28 CG LYS A 3 1.794 -2.337 -7.337 1.00 0.00 C ATOM 29 CD LYS A 3 2.269 -3.593 -8.142 1.00 0.00 C ATOM 30 CE LYS A 3 3.395 -4.350 -7.384 1.00 0.00 C ATOM 31 NZ LYS A 3 3.901 -5.497 -8.209 1.00 0.00 N ATOM 0 H LYS A 3 -1.306 -0.515 -6.610 1.00 0.00 H new ATOM 0 HA LYS A 3 1.453 0.335 -7.437 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.177 -2.127 -8.228 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.124 -1.538 -9.244 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.641 -1.694 -7.096 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.343 -2.637 -6.391 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.425 -4.262 -8.309 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.630 -3.285 -9.123 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.214 -3.667 -7.159 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.016 -4.719 -6.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.653 -5.993 -7.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.120 -6.157 -8.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.281 -5.137 -9.108 1.00 0.00 H new ATOM 45 N LYS A 4 -0.534 1.879 -8.458 1.00 0.00 N ATOM 46 CA LYS A 4 -1.215 2.801 -9.438 1.00 0.00 C ATOM 47 C LYS A 4 -2.464 1.980 -9.912 1.00 0.00 C ATOM 48 O LYS A 4 -2.786 1.012 -9.250 1.00 0.00 O ATOM 49 CB LYS A 4 -0.268 3.080 -10.643 1.00 0.00 C ATOM 50 CG LYS A 4 1.230 3.032 -10.192 1.00 0.00 C ATOM 51 CD LYS A 4 2.160 3.468 -11.328 1.00 0.00 C ATOM 52 CE LYS A 4 2.379 4.973 -11.210 1.00 0.00 C ATOM 53 NZ LYS A 4 3.283 5.439 -12.291 1.00 0.00 N ATOM 0 H LYS A 4 -0.392 2.268 -7.526 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.481 3.767 -9.008 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.441 2.342 -11.426 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.493 4.057 -11.070 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.375 3.682 -9.329 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.486 2.021 -9.876 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.111 2.939 -11.266 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.721 3.222 -12.295 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.424 5.494 -11.273 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.809 5.211 -10.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.175 5.776 -11.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.480 4.652 -12.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.829 6.215 -12.813 1.00 0.00 H new ATOM 67 N ARG A 5 -3.139 2.346 -10.985 1.00 0.00 N ATOM 68 CA ARG A 5 -4.351 1.588 -11.510 1.00 0.00 C ATOM 69 C ARG A 5 -5.613 1.693 -10.658 1.00 0.00 C ATOM 70 O ARG A 5 -6.698 1.879 -11.174 1.00 0.00 O ATOM 71 CB ARG A 5 -4.006 0.064 -11.685 1.00 0.00 C ATOM 72 CG ARG A 5 -3.032 -0.129 -12.867 1.00 0.00 C ATOM 73 CD ARG A 5 -3.733 0.223 -14.201 1.00 0.00 C ATOM 74 NE ARG A 5 -5.060 -0.478 -14.212 1.00 0.00 N ATOM 75 CZ ARG A 5 -6.151 0.157 -14.530 1.00 0.00 C ATOM 76 NH1 ARG A 5 -6.832 0.786 -13.613 1.00 0.00 N ATOM 77 NH2 ARG A 5 -6.500 0.123 -15.778 1.00 0.00 N ATOM 0 H ARG A 5 -2.897 3.166 -11.542 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.577 2.071 -12.460 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.559 -0.323 -10.769 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.919 -0.505 -11.860 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.154 0.503 -12.731 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.681 -1.161 -12.894 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.868 1.301 -14.290 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.125 -0.093 -15.049 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.108 -1.467 -13.967 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.510 0.781 -12.645 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.687 1.283 -13.864 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.928 -0.384 -16.454 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.346 0.603 -16.084 1.00 0.00 H new ATOM 91 N ASN A 6 -5.376 1.548 -9.400 1.00 0.00 N ATOM 92 CA ASN A 6 -6.321 1.590 -8.266 1.00 0.00 C ATOM 93 C ASN A 6 -5.619 2.684 -7.501 1.00 0.00 C ATOM 94 O ASN A 6 -4.408 2.804 -7.576 1.00 0.00 O ATOM 95 CB ASN A 6 -6.276 0.243 -7.531 1.00 0.00 C ATOM 96 CG ASN A 6 -7.281 -0.727 -8.167 1.00 0.00 C ATOM 97 OD1 ASN A 6 -7.173 -1.146 -9.302 1.00 0.00 O ATOM 98 ND2 ASN A 6 -8.299 -1.115 -7.462 1.00 0.00 N ATOM 0 H ASN A 6 -4.424 1.378 -9.074 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.379 1.758 -8.469 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.271 -0.176 -7.580 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.511 0.385 -6.476 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.983 -1.756 -7.864 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.415 -0.779 -6.506 1.00 0.00 H new ATOM 105 N TRP A 7 -6.357 3.461 -6.776 1.00 0.00 N ATOM 106 CA TRP A 7 -5.657 4.529 -6.039 1.00 0.00 C ATOM 107 C TRP A 7 -5.606 4.212 -4.569 1.00 0.00 C ATOM 108 O TRP A 7 -6.223 3.293 -4.072 1.00 0.00 O ATOM 109 CB TRP A 7 -6.384 5.888 -6.261 1.00 0.00 C ATOM 110 CG TRP A 7 -7.849 5.923 -5.832 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.341 5.551 -4.626 1.00 0.00 C ATOM 112 CD2 TRP A 7 -8.933 6.375 -6.543 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.626 5.743 -4.530 1.00 0.00 N ATOM 114 CE2 TRP A 7 -10.011 6.237 -5.674 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.146 6.884 -7.819 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.288 6.603 -6.065 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.429 7.255 -8.219 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.502 7.114 -7.343 1.00 0.00 C ATOM 0 H TRP A 7 -7.369 3.409 -6.664 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.636 4.599 -6.415 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.845 6.663 -5.716 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.326 6.143 -7.319 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.735 5.141 -3.832 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -10.214 5.546 -3.720 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.316 6.992 -8.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -12.116 6.492 -5.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.591 7.652 -9.210 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.496 7.400 -7.653 1.00 0.00 H new ATOM 129 N CYS A 8 -4.842 5.036 -3.942 1.00 0.00 N ATOM 130 CA CYS A 8 -4.627 4.959 -2.487 1.00 0.00 C ATOM 131 C CYS A 8 -5.599 6.022 -1.952 1.00 0.00 C ATOM 132 O CYS A 8 -5.990 6.026 -0.805 1.00 0.00 O ATOM 133 CB CYS A 8 -3.163 5.286 -2.273 1.00 0.00 C ATOM 134 SG CYS A 8 -2.366 6.179 -3.636 1.00 0.00 S ATOM 0 H CYS A 8 -4.335 5.794 -4.398 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.813 4.006 -1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.069 5.882 -1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.620 4.356 -2.102 1.00 0.00 H new ATOM 139 N GLY A 9 -5.960 6.927 -2.823 1.00 0.00 N ATOM 140 CA GLY A 9 -6.902 8.030 -2.486 1.00 0.00 C ATOM 141 C GLY A 9 -6.051 9.177 -2.023 1.00 0.00 C ATOM 142 O GLY A 9 -6.139 10.289 -2.490 1.00 0.00 O ATOM 0 H GLY A 9 -5.627 6.945 -3.787 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.498 8.312 -3.354 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.599 7.723 -1.707 1.00 0.00 H new ATOM 146 N LYS A 10 -5.231 8.821 -1.084 1.00 0.00 N ATOM 147 CA LYS A 10 -4.277 9.756 -0.437 1.00 0.00 C ATOM 148 C LYS A 10 -2.937 9.083 -0.480 1.00 0.00 C ATOM 149 O LYS A 10 -2.878 7.891 -0.683 1.00 0.00 O ATOM 150 CB LYS A 10 -4.741 9.988 1.015 1.00 0.00 C ATOM 151 CG LYS A 10 -5.243 8.613 1.591 1.00 0.00 C ATOM 152 CD LYS A 10 -5.550 8.710 3.098 1.00 0.00 C ATOM 153 CE LYS A 10 -6.746 7.755 3.496 1.00 0.00 C ATOM 154 NZ LYS A 10 -6.814 7.567 4.979 1.00 0.00 N ATOM 0 H LYS A 10 -5.181 7.870 -0.720 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.224 10.724 -0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.922 10.378 1.619 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.540 10.729 1.046 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.139 8.298 1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.485 7.848 1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.662 8.445 3.671 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.800 9.739 3.356 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.686 8.174 3.136 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.621 6.788 3.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.958 6.560 5.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.925 7.890 5.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.606 8.120 5.363 1.00 0.00 H new ATOM 168 N ASN A 11 -1.884 9.817 -0.270 1.00 0.00 N ATOM 169 CA ASN A 11 -0.576 9.115 -0.320 1.00 0.00 C ATOM 170 C ASN A 11 -0.411 8.268 0.959 1.00 0.00 C ATOM 171 O ASN A 11 0.716 8.005 1.330 1.00 0.00 O ATOM 172 CB ASN A 11 0.572 10.155 -0.417 1.00 0.00 C ATOM 173 CG ASN A 11 0.530 11.098 0.784 1.00 0.00 C ATOM 174 OD1 ASN A 11 0.207 12.260 0.647 1.00 0.00 O ATOM 175 ND2 ASN A 11 0.838 10.663 1.968 1.00 0.00 N ATOM 0 H ASN A 11 -1.866 10.818 -0.076 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.539 8.466 -1.195 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.534 9.644 -0.454 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.479 10.726 -1.341 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.807 11.295 2.768 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.111 9.689 2.098 1.00 0.00 H new ATOM 182 N GLU A 12 -1.487 7.868 1.611 1.00 0.00 N ATOM 183 CA GLU A 12 -1.313 7.039 2.846 1.00 0.00 C ATOM 184 C GLU A 12 -0.739 5.646 2.567 1.00 0.00 C ATOM 185 O GLU A 12 0.342 5.362 3.041 1.00 0.00 O ATOM 186 CB GLU A 12 -2.688 6.981 3.494 1.00 0.00 C ATOM 187 CG GLU A 12 -2.871 5.942 4.614 1.00 0.00 C ATOM 188 CD GLU A 12 -4.269 6.199 5.169 1.00 0.00 C ATOM 189 OE1 GLU A 12 -4.409 7.206 5.841 1.00 0.00 O ATOM 190 OE2 GLU A 12 -5.170 5.424 4.903 1.00 0.00 O ATOM 0 H GLU A 12 -2.450 8.075 1.347 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.575 7.489 3.510 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.916 7.966 3.901 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -3.424 6.779 2.716 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.780 4.926 4.229 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.112 6.058 5.388 1.00 0.00 H new ATOM 197 N ASP A 13 -1.430 4.812 1.828 1.00 0.00 N ATOM 198 CA ASP A 13 -0.861 3.451 1.564 1.00 0.00 C ATOM 199 C ASP A 13 -0.486 3.164 0.093 1.00 0.00 C ATOM 200 O ASP A 13 -0.954 2.238 -0.540 1.00 0.00 O ATOM 201 CB ASP A 13 -1.883 2.394 2.076 1.00 0.00 C ATOM 202 CG ASP A 13 -1.221 1.015 1.975 1.00 0.00 C ATOM 203 OD1 ASP A 13 -0.165 0.853 2.561 1.00 0.00 O ATOM 204 OD2 ASP A 13 -1.753 0.151 1.304 1.00 0.00 O ATOM 0 H ASP A 13 -2.338 5.005 1.406 1.00 0.00 H new ATOM 0 HA ASP A 13 0.088 3.399 2.099 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.168 2.606 3.106 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.795 2.424 1.480 1.00 0.00 H new ATOM 209 N CYS A 14 0.388 3.970 -0.436 1.00 0.00 N ATOM 210 CA CYS A 14 0.845 3.791 -1.862 1.00 0.00 C ATOM 211 C CYS A 14 2.157 3.012 -1.773 1.00 0.00 C ATOM 212 O CYS A 14 2.760 2.968 -0.722 1.00 0.00 O ATOM 213 CB CYS A 14 1.014 5.189 -2.456 1.00 0.00 C ATOM 214 SG CYS A 14 1.765 5.368 -4.090 1.00 0.00 S ATOM 0 H CYS A 14 0.816 4.756 0.054 1.00 0.00 H new ATOM 0 HA CYS A 14 0.152 3.246 -2.502 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.027 5.650 -2.496 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.610 5.773 -1.755 1.00 0.00 H new ATOM 219 N CYS A 15 2.574 2.391 -2.849 1.00 0.00 N ATOM 220 CA CYS A 15 3.847 1.597 -2.848 1.00 0.00 C ATOM 221 C CYS A 15 4.873 2.442 -3.595 1.00 0.00 C ATOM 222 O CYS A 15 5.083 2.296 -4.785 1.00 0.00 O ATOM 223 CB CYS A 15 3.569 0.266 -3.556 1.00 0.00 C ATOM 224 SG CYS A 15 4.373 -1.194 -2.851 1.00 0.00 S ATOM 0 H CYS A 15 2.081 2.400 -3.742 1.00 0.00 H new ATOM 0 HA CYS A 15 4.221 1.371 -1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.492 0.097 -3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.879 0.360 -4.597 1.00 0.00 H new ATOM 229 N CYS A 16 5.456 3.300 -2.805 1.00 0.00 N ATOM 230 CA CYS A 16 6.488 4.256 -3.292 1.00 0.00 C ATOM 231 C CYS A 16 7.524 3.819 -4.334 1.00 0.00 C ATOM 232 O CYS A 16 7.798 2.654 -4.525 1.00 0.00 O ATOM 233 CB CYS A 16 7.178 4.790 -2.033 1.00 0.00 C ATOM 234 SG CYS A 16 7.554 3.667 -0.665 1.00 0.00 S ATOM 0 H CYS A 16 5.252 3.379 -1.809 1.00 0.00 H new ATOM 0 HA CYS A 16 5.940 4.988 -3.886 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.117 5.246 -2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.553 5.589 -1.635 1.00 0.00 H new ATOM 239 N PRO A 17 8.083 4.817 -4.988 1.00 0.00 N ATOM 240 CA PRO A 17 7.952 6.289 -4.723 1.00 0.00 C ATOM 241 C PRO A 17 6.901 6.996 -5.554 1.00 0.00 C ATOM 242 O PRO A 17 7.108 7.492 -6.638 1.00 0.00 O ATOM 243 CB PRO A 17 9.339 6.781 -4.944 1.00 0.00 C ATOM 244 CG PRO A 17 9.666 6.070 -6.289 1.00 0.00 C ATOM 245 CD PRO A 17 9.010 4.662 -6.147 1.00 0.00 C ATOM 0 HA PRO A 17 7.579 6.499 -3.721 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.388 7.867 -5.024 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.018 6.489 -4.142 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.256 6.617 -7.138 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.742 5.994 -6.448 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.474 4.377 -7.052 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.756 3.890 -5.962 1.00 0.00 H new ATOM 253 N MET A 18 5.757 7.016 -4.955 1.00 0.00 N ATOM 254 CA MET A 18 4.536 7.618 -5.506 1.00 0.00 C ATOM 255 C MET A 18 3.799 8.354 -4.421 1.00 0.00 C ATOM 256 O MET A 18 4.006 8.164 -3.234 1.00 0.00 O ATOM 257 CB MET A 18 3.723 6.494 -6.051 1.00 0.00 C ATOM 258 CG MET A 18 4.370 5.949 -7.315 1.00 0.00 C ATOM 259 SD MET A 18 5.062 4.286 -7.252 1.00 0.00 S ATOM 260 CE MET A 18 3.466 3.585 -6.787 1.00 0.00 C ATOM 0 H MET A 18 5.616 6.604 -4.032 1.00 0.00 H new ATOM 0 HA MET A 18 4.755 8.342 -6.291 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.637 5.703 -5.307 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.712 6.838 -6.269 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.625 5.972 -8.110 1.00 0.00 H new ATOM 0 HG3 MET A 18 5.167 6.633 -7.605 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.400 2.559 -7.149 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.367 3.594 -5.702 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.665 4.178 -7.229 1.00 0.00 H new ATOM 270 N LYS A 19 2.947 9.178 -4.940 1.00 0.00 N ATOM 271 CA LYS A 19 2.072 10.029 -4.080 1.00 0.00 C ATOM 272 C LYS A 19 0.703 9.830 -4.733 1.00 0.00 C ATOM 273 O LYS A 19 0.666 9.662 -5.940 1.00 0.00 O ATOM 274 CB LYS A 19 2.609 11.472 -4.184 1.00 0.00 C ATOM 275 CG LYS A 19 2.021 12.458 -3.129 1.00 0.00 C ATOM 276 CD LYS A 19 0.558 12.792 -3.451 1.00 0.00 C ATOM 277 CE LYS A 19 0.025 13.941 -2.579 1.00 0.00 C ATOM 278 NZ LYS A 19 -1.386 14.198 -3.006 1.00 0.00 N ATOM 0 H LYS A 19 2.811 9.306 -5.943 1.00 0.00 H new ATOM 0 HA LYS A 19 2.033 9.795 -3.016 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.694 11.451 -4.078 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.393 11.856 -5.181 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.087 12.016 -2.135 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.612 13.374 -3.111 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.471 13.065 -4.503 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.058 11.906 -3.300 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.065 13.674 -1.523 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.635 14.836 -2.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.511 15.212 -3.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.593 13.653 -3.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.036 13.907 -2.248 1.00 0.00 H new ATOM 292 N CYS A 20 -0.389 9.851 -4.006 1.00 0.00 N ATOM 293 CA CYS A 20 -1.659 9.651 -4.738 1.00 0.00 C ATOM 294 C CYS A 20 -1.955 11.024 -5.374 1.00 0.00 C ATOM 295 O CYS A 20 -1.920 12.048 -4.710 1.00 0.00 O ATOM 296 CB CYS A 20 -2.686 9.168 -3.695 1.00 0.00 C ATOM 297 SG CYS A 20 -3.596 7.686 -4.185 1.00 0.00 S ATOM 0 H CYS A 20 -0.450 9.990 -2.997 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.659 8.905 -5.533 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.168 8.969 -2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.398 9.971 -3.503 1.00 0.00 H new ATOM 302 N ILE A 21 -2.237 10.966 -6.647 1.00 0.00 N ATOM 303 CA ILE A 21 -2.540 12.179 -7.461 1.00 0.00 C ATOM 304 C ILE A 21 -4.030 12.350 -7.511 1.00 0.00 C ATOM 305 O ILE A 21 -4.763 11.415 -7.270 1.00 0.00 O ATOM 306 CB ILE A 21 -2.006 11.988 -8.885 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.579 11.549 -8.869 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.072 13.240 -9.720 1.00 0.00 C ATOM 309 CD1 ILE A 21 0.424 12.503 -8.229 1.00 0.00 C ATOM 0 H ILE A 21 -2.271 10.094 -7.176 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.070 13.056 -7.017 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.652 11.229 -9.327 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.522 10.595 -8.346 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.267 11.367 -9.898 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.679 13.035 -10.716 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.108 13.570 -9.800 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.477 14.023 -9.249 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.423 12.069 -8.281 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.413 13.454 -8.762 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.154 12.669 -7.186 1.00 0.00 H new ATOM 321 N TYR A 22 -4.398 13.553 -7.840 1.00 0.00 N ATOM 322 CA TYR A 22 -5.827 13.923 -7.933 1.00 0.00 C ATOM 323 C TYR A 22 -6.128 14.548 -9.288 1.00 0.00 C ATOM 324 O TYR A 22 -5.227 14.874 -10.038 1.00 0.00 O ATOM 325 CB TYR A 22 -6.105 14.918 -6.793 1.00 0.00 C ATOM 326 CG TYR A 22 -5.484 14.422 -5.484 1.00 0.00 C ATOM 327 CD1 TYR A 22 -5.567 13.103 -5.133 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.792 15.274 -4.666 1.00 0.00 C ATOM 329 CE1 TYR A 22 -4.977 12.604 -4.008 1.00 0.00 C ATOM 330 CE2 TYR A 22 -4.200 14.779 -3.535 1.00 0.00 C ATOM 331 CZ TYR A 22 -4.275 13.461 -3.197 1.00 0.00 C ATOM 332 OH TYR A 22 -3.589 13.057 -2.072 1.00 0.00 O ATOM 0 H TYR A 22 -3.750 14.311 -8.053 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.466 13.045 -7.839 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.697 15.896 -7.048 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.180 15.045 -6.667 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.121 12.430 -5.771 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.714 16.323 -4.910 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.061 11.556 -3.761 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.657 15.454 -2.891 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.712 13.718 -1.359 1.00 0.00 H new ATOM 342 N ALA A 23 -7.397 14.693 -9.535 1.00 0.00 N ATOM 343 CA ALA A 23 -7.873 15.295 -10.810 1.00 0.00 C ATOM 344 C ALA A 23 -8.623 16.564 -10.394 1.00 0.00 C ATOM 345 O ALA A 23 -8.210 17.662 -10.704 1.00 0.00 O ATOM 346 CB ALA A 23 -8.806 14.298 -11.518 1.00 0.00 C ATOM 0 H ALA A 23 -8.140 14.414 -8.894 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.066 15.528 -11.504 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.159 14.732 -12.454 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.262 13.377 -11.728 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.658 14.078 -10.875 1.00 0.00 H new ATOM 352 N TRP A 24 -9.714 16.366 -9.700 1.00 0.00 N ATOM 353 CA TRP A 24 -10.539 17.517 -9.226 1.00 0.00 C ATOM 354 C TRP A 24 -11.106 17.177 -7.831 1.00 0.00 C ATOM 355 O TRP A 24 -10.790 17.844 -6.870 1.00 0.00 O ATOM 356 CB TRP A 24 -11.628 17.774 -10.322 1.00 0.00 C ATOM 357 CG TRP A 24 -12.678 16.674 -10.393 1.00 0.00 C ATOM 358 CD1 TRP A 24 -12.742 15.503 -11.104 1.00 0.00 C ATOM 359 CD2 TRP A 24 -13.814 16.694 -9.659 1.00 0.00 C ATOM 360 NE1 TRP A 24 -13.842 14.845 -10.831 1.00 0.00 N ATOM 361 CE2 TRP A 24 -14.525 15.542 -9.949 1.00 0.00 C ATOM 362 CE3 TRP A 24 -14.261 17.635 -8.753 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -15.739 15.343 -9.290 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -15.454 17.437 -8.106 1.00 0.00 C ATOM 365 CH2 TRP A 24 -16.206 16.290 -8.369 1.00 0.00 C ATOM 0 H TRP A 24 -10.072 15.447 -9.439 1.00 0.00 H new ATOM 0 HA TRP A 24 -9.971 18.438 -9.100 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -12.121 18.725 -10.120 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.142 17.867 -11.293 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -11.985 15.167 -11.798 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.120 13.949 -11.232 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -13.675 18.521 -8.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.321 14.456 -9.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -15.811 18.167 -7.394 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -17.147 16.133 -7.863 1.00 0.00 H new ATOM 376 N TYR A 25 -11.915 16.152 -7.770 1.00 0.00 N ATOM 377 CA TYR A 25 -12.571 15.654 -6.514 1.00 0.00 C ATOM 378 C TYR A 25 -11.972 16.021 -5.147 1.00 0.00 C ATOM 379 O TYR A 25 -12.710 16.359 -4.244 1.00 0.00 O ATOM 380 CB TYR A 25 -12.685 14.102 -6.599 1.00 0.00 C ATOM 381 CG TYR A 25 -11.427 13.467 -7.214 1.00 0.00 C ATOM 382 CD1 TYR A 25 -10.248 13.347 -6.508 1.00 0.00 C ATOM 383 CD2 TYR A 25 -11.469 13.003 -8.515 1.00 0.00 C ATOM 384 CE1 TYR A 25 -9.146 12.778 -7.094 1.00 0.00 C ATOM 385 CE2 TYR A 25 -10.356 12.431 -9.094 1.00 0.00 C ATOM 386 CZ TYR A 25 -9.185 12.316 -8.383 1.00 0.00 C ATOM 387 OH TYR A 25 -8.055 11.745 -8.926 1.00 0.00 O ATOM 0 H TYR A 25 -12.164 15.604 -8.593 1.00 0.00 H new ATOM 0 HA TYR A 25 -13.520 16.190 -6.512 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -12.846 13.695 -5.601 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -13.556 13.834 -7.197 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -10.192 13.703 -5.490 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.383 13.089 -9.084 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.230 12.693 -6.528 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.404 12.071 -10.111 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.240 11.465 -9.847 1.00 0.00 H new ATOM 397 N ASN A 26 -10.668 15.928 -5.018 1.00 0.00 N ATOM 398 CA ASN A 26 -9.946 16.254 -3.728 1.00 0.00 C ATOM 399 C ASN A 26 -10.376 15.289 -2.592 1.00 0.00 C ATOM 400 O ASN A 26 -9.973 15.423 -1.453 1.00 0.00 O ATOM 401 CB ASN A 26 -10.276 17.732 -3.405 1.00 0.00 C ATOM 402 CG ASN A 26 -9.441 18.407 -2.303 1.00 0.00 C ATOM 403 OD1 ASN A 26 -9.391 19.615 -2.260 1.00 0.00 O ATOM 404 ND2 ASN A 26 -8.769 17.784 -1.382 1.00 0.00 N ATOM 0 H ASN A 26 -10.050 15.631 -5.773 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.868 16.124 -3.827 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -10.162 18.313 -4.320 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -11.326 17.790 -3.119 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.246 18.315 -0.685 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.765 16.764 -1.355 1.00 0.00 H new ATOM 411 N GLN A 27 -11.185 14.331 -2.958 1.00 0.00 N ATOM 412 CA GLN A 27 -11.713 13.307 -2.004 1.00 0.00 C ATOM 413 C GLN A 27 -10.907 12.003 -2.171 1.00 0.00 C ATOM 414 O GLN A 27 -10.570 11.343 -1.209 1.00 0.00 O ATOM 415 CB GLN A 27 -13.208 13.104 -2.339 1.00 0.00 C ATOM 416 CG GLN A 27 -13.925 12.273 -1.259 1.00 0.00 C ATOM 417 CD GLN A 27 -15.330 11.953 -1.773 1.00 0.00 C ATOM 418 OE1 GLN A 27 -15.497 11.223 -2.726 1.00 0.00 O ATOM 419 NE2 GLN A 27 -16.371 12.467 -1.194 1.00 0.00 N ATOM 0 H GLN A 27 -11.515 14.211 -3.916 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.614 13.622 -0.965 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.695 14.075 -2.434 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.300 12.605 -3.304 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.374 11.355 -1.055 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.978 12.828 -0.322 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -16.255 13.084 -0.390 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -17.306 12.254 -1.543 1.00 0.00 H new ATOM 428 N GLN A 28 -10.639 11.675 -3.407 1.00 0.00 N ATOM 429 CA GLN A 28 -9.861 10.437 -3.739 1.00 0.00 C ATOM 430 C GLN A 28 -8.581 10.802 -4.497 1.00 0.00 C ATOM 431 O GLN A 28 -8.209 11.956 -4.516 1.00 0.00 O ATOM 432 CB GLN A 28 -10.768 9.514 -4.596 1.00 0.00 C ATOM 433 CG GLN A 28 -12.071 9.113 -3.849 1.00 0.00 C ATOM 434 CD GLN A 28 -11.761 8.188 -2.666 1.00 0.00 C ATOM 435 OE1 GLN A 28 -11.069 7.195 -2.794 1.00 0.00 O ATOM 436 NE2 GLN A 28 -12.250 8.459 -1.493 1.00 0.00 N ATOM 0 H GLN A 28 -10.930 12.221 -4.218 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.565 9.919 -2.827 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -11.026 10.022 -5.525 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.215 8.615 -4.867 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.580 10.008 -3.492 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.751 8.613 -4.539 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.833 9.286 -1.362 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.051 7.845 -0.703 1.00 0.00 H new ATOM 445 N GLY A 29 -7.946 9.815 -5.087 1.00 0.00 N ATOM 446 CA GLY A 29 -6.675 10.071 -5.852 1.00 0.00 C ATOM 447 C GLY A 29 -6.097 9.016 -6.812 1.00 0.00 C ATOM 448 O GLY A 29 -6.806 8.567 -7.688 1.00 0.00 O ATOM 0 H GLY A 29 -8.251 8.842 -5.073 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.831 10.979 -6.434 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.900 10.292 -5.118 1.00 0.00 H new ATOM 452 N SER A 30 -4.836 8.664 -6.626 1.00 0.00 N ATOM 453 CA SER A 30 -4.116 7.645 -7.481 1.00 0.00 C ATOM 454 C SER A 30 -2.583 7.600 -7.344 1.00 0.00 C ATOM 455 O SER A 30 -1.901 8.480 -7.838 1.00 0.00 O ATOM 456 CB SER A 30 -4.464 7.887 -8.996 1.00 0.00 C ATOM 457 OG SER A 30 -3.421 7.313 -9.784 1.00 0.00 O ATOM 0 H SER A 30 -4.254 9.058 -5.887 1.00 0.00 H new ATOM 0 HA SER A 30 -4.475 6.685 -7.110 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.423 7.433 -9.244 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.554 8.954 -9.201 1.00 0.00 H new ATOM 0 HG SER A 30 -3.616 7.450 -10.735 1.00 0.00 H new ATOM 463 N CYS A 31 -2.126 6.571 -6.675 1.00 0.00 N ATOM 464 CA CYS A 31 -0.678 6.282 -6.411 1.00 0.00 C ATOM 465 C CYS A 31 0.081 6.567 -7.725 1.00 0.00 C ATOM 466 O CYS A 31 0.159 5.682 -8.559 1.00 0.00 O ATOM 467 CB CYS A 31 -0.612 4.788 -5.987 1.00 0.00 C ATOM 468 SG CYS A 31 0.871 4.017 -5.293 1.00 0.00 S ATOM 0 H CYS A 31 -2.746 5.869 -6.272 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.229 6.890 -5.626 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.407 4.640 -5.256 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.878 4.206 -6.869 1.00 0.00 H new ATOM 473 N GLN A 32 0.609 7.749 -7.923 1.00 0.00 N ATOM 474 CA GLN A 32 1.331 8.022 -9.186 1.00 0.00 C ATOM 475 C GLN A 32 2.724 8.383 -8.801 1.00 0.00 C ATOM 476 O GLN A 32 2.988 8.872 -7.715 1.00 0.00 O ATOM 477 CB GLN A 32 0.681 9.171 -9.859 1.00 0.00 C ATOM 478 CG GLN A 32 1.219 9.609 -11.231 1.00 0.00 C ATOM 479 CD GLN A 32 0.999 8.517 -12.263 1.00 0.00 C ATOM 480 OE1 GLN A 32 1.810 7.626 -12.443 1.00 0.00 O ATOM 481 NE2 GLN A 32 -0.102 8.554 -12.953 1.00 0.00 N ATOM 0 H GLN A 32 0.568 8.527 -7.265 1.00 0.00 H new ATOM 0 HA GLN A 32 1.322 7.166 -9.861 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.376 8.933 -9.976 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.743 10.028 -9.188 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.719 10.524 -11.549 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.282 9.837 -11.155 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.777 9.303 -12.797 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.291 7.834 -13.650 1.00 0.00 H new ATOM 490 N THR A 33 3.595 8.163 -9.732 1.00 0.00 N ATOM 491 CA THR A 33 4.994 8.484 -9.437 1.00 0.00 C ATOM 492 C THR A 33 5.294 9.938 -9.637 1.00 0.00 C ATOM 493 O THR A 33 6.140 10.318 -10.426 1.00 0.00 O ATOM 494 CB THR A 33 5.941 7.695 -10.353 1.00 0.00 C ATOM 495 OG1 THR A 33 5.151 7.124 -11.396 1.00 0.00 O ATOM 496 CG2 THR A 33 6.552 6.617 -9.616 1.00 0.00 C ATOM 0 H THR A 33 3.402 7.785 -10.659 1.00 0.00 H new ATOM 0 HA THR A 33 5.149 8.217 -8.392 1.00 0.00 H new ATOM 0 HB THR A 33 6.716 8.354 -10.745 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.738 6.694 -12.053 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.222 6.062 -10.272 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.119 7.024 -8.779 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.777 5.949 -9.239 1.00 0.00 H new ATOM 504 N THR A 34 4.585 10.763 -8.932 1.00 0.00 N ATOM 505 CA THR A 34 4.911 12.170 -9.137 1.00 0.00 C ATOM 506 C THR A 34 4.529 13.035 -7.988 1.00 0.00 C ATOM 507 O THR A 34 3.960 12.528 -7.047 1.00 0.00 O ATOM 508 CB THR A 34 4.255 12.601 -10.488 1.00 0.00 C ATOM 509 OG1 THR A 34 4.625 13.965 -10.661 1.00 0.00 O ATOM 510 CG2 THR A 34 2.758 12.610 -10.377 1.00 0.00 C ATOM 0 H THR A 34 3.844 10.538 -8.268 1.00 0.00 H new ATOM 0 HA THR A 34 5.992 12.299 -9.195 1.00 0.00 H new ATOM 0 HB THR A 34 4.566 11.928 -11.287 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.592 14.026 -10.805 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.324 12.913 -11.330 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.406 11.611 -10.120 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.455 13.312 -9.601 1.00 0.00 H new ATOM 518 N ILE A 35 4.904 14.280 -8.155 1.00 0.00 N ATOM 519 CA ILE A 35 4.728 15.452 -7.236 1.00 0.00 C ATOM 520 C ILE A 35 5.756 15.213 -6.124 1.00 0.00 C ATOM 521 O ILE A 35 6.537 16.062 -5.753 1.00 0.00 O ATOM 522 CB ILE A 35 3.243 15.534 -6.661 1.00 0.00 C ATOM 523 CG1 ILE A 35 3.023 17.047 -6.294 1.00 0.00 C ATOM 524 CG2 ILE A 35 3.022 14.713 -5.356 1.00 0.00 C ATOM 525 CD1 ILE A 35 1.591 17.316 -5.783 1.00 0.00 C ATOM 0 H ILE A 35 5.389 14.558 -9.008 1.00 0.00 H new ATOM 0 HA ILE A 35 4.882 16.404 -7.744 1.00 0.00 H new ATOM 0 HB ILE A 35 2.560 15.130 -7.408 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.742 17.343 -5.530 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.217 17.665 -7.171 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.988 14.821 -5.029 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.235 13.661 -5.547 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.689 15.082 -4.577 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.484 18.373 -5.541 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.872 17.046 -6.556 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.405 16.719 -4.890 1.00 0.00 H new ATOM 537 N THR A 36 5.704 14.024 -5.604 1.00 0.00 N ATOM 538 CA THR A 36 6.602 13.566 -4.521 1.00 0.00 C ATOM 539 C THR A 36 6.744 12.063 -4.786 1.00 0.00 C ATOM 540 O THR A 36 6.713 11.255 -3.883 1.00 0.00 O ATOM 541 CB THR A 36 5.905 13.894 -3.189 1.00 0.00 C ATOM 542 OG1 THR A 36 5.703 15.304 -3.214 1.00 0.00 O ATOM 543 CG2 THR A 36 6.814 13.698 -1.981 1.00 0.00 C ATOM 0 H THR A 36 5.036 13.315 -5.906 1.00 0.00 H new ATOM 0 HA THR A 36 7.587 14.032 -4.481 1.00 0.00 H new ATOM 0 HB THR A 36 5.021 13.263 -3.101 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.257 15.585 -2.388 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.268 13.945 -1.071 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.142 12.659 -1.937 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.683 14.350 -2.070 1.00 0.00 H new ATOM 551 N GLY A 37 6.889 11.728 -6.043 1.00 0.00 N ATOM 552 CA GLY A 37 7.039 10.291 -6.425 1.00 0.00 C ATOM 553 C GLY A 37 8.452 10.035 -6.912 1.00 0.00 C ATOM 554 O GLY A 37 8.695 9.347 -7.884 1.00 0.00 O ATOM 0 H GLY A 37 6.910 12.387 -6.821 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.818 9.653 -5.570 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.323 10.036 -7.206 1.00 0.00 H new ATOM 558 N LEU A 38 9.346 10.645 -6.192 1.00 0.00 N ATOM 559 CA LEU A 38 10.791 10.507 -6.514 1.00 0.00 C ATOM 560 C LEU A 38 11.609 10.897 -5.282 1.00 0.00 C ATOM 561 O LEU A 38 12.287 10.109 -4.659 1.00 0.00 O ATOM 562 CB LEU A 38 11.077 11.419 -7.742 1.00 0.00 C ATOM 563 CG LEU A 38 12.595 11.451 -8.104 1.00 0.00 C ATOM 564 CD1 LEU A 38 13.103 10.021 -8.419 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.787 12.326 -9.359 1.00 0.00 C ATOM 0 H LEU A 38 9.137 11.238 -5.388 1.00 0.00 H new ATOM 0 HA LEU A 38 11.068 9.484 -6.769 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.507 11.062 -8.600 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.733 12.431 -7.530 1.00 0.00 H new ATOM 0 HG LEU A 38 13.154 11.855 -7.260 1.00 0.00 H new ATOM 0 HD11 LEU A 38 14.163 10.058 -8.670 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.959 9.383 -7.547 1.00 0.00 H new ATOM 0 HD13 LEU A 38 12.545 9.614 -9.262 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.844 12.357 -9.623 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.218 11.904 -10.187 1.00 0.00 H new ATOM 0 HD23 LEU A 38 12.434 13.337 -9.155 1.00 0.00 H new ATOM 577 N PHE A 39 11.489 12.150 -4.953 1.00 0.00 N ATOM 578 CA PHE A 39 12.210 12.747 -3.783 1.00 0.00 C ATOM 579 C PHE A 39 11.256 12.818 -2.591 1.00 0.00 C ATOM 580 O PHE A 39 11.071 13.831 -1.947 1.00 0.00 O ATOM 581 CB PHE A 39 12.712 14.150 -4.232 1.00 0.00 C ATOM 582 CG PHE A 39 11.605 14.829 -5.070 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.477 15.366 -4.477 1.00 0.00 C ATOM 584 CD2 PHE A 39 11.723 14.885 -6.448 1.00 0.00 C ATOM 585 CE1 PHE A 39 9.490 15.941 -5.244 1.00 0.00 C ATOM 586 CE2 PHE A 39 10.732 15.460 -7.217 1.00 0.00 C ATOM 587 CZ PHE A 39 9.613 15.989 -6.613 1.00 0.00 C ATOM 0 H PHE A 39 10.902 12.812 -5.461 1.00 0.00 H new ATOM 0 HA PHE A 39 13.064 12.148 -3.467 1.00 0.00 H new ATOM 0 HB2 PHE A 39 12.955 14.760 -3.362 1.00 0.00 H new ATOM 0 HB3 PHE A 39 13.625 14.054 -4.819 1.00 0.00 H new ATOM 0 HD1 PHE A 39 10.370 15.334 -3.403 1.00 0.00 H new ATOM 0 HD2 PHE A 39 12.600 14.474 -6.926 1.00 0.00 H new ATOM 0 HE1 PHE A 39 8.614 16.357 -4.769 1.00 0.00 H new ATOM 0 HE2 PHE A 39 10.834 15.495 -8.292 1.00 0.00 H new ATOM 0 HZ PHE A 39 8.835 16.440 -7.212 1.00 0.00 H new ATOM 597 N LYS A 40 10.682 11.681 -2.328 1.00 0.00 N ATOM 598 CA LYS A 40 9.711 11.546 -1.202 1.00 0.00 C ATOM 599 C LYS A 40 10.444 11.299 0.111 1.00 0.00 C ATOM 600 O LYS A 40 10.362 12.089 1.030 1.00 0.00 O ATOM 601 CB LYS A 40 8.760 10.357 -1.542 1.00 0.00 C ATOM 602 CG LYS A 40 7.978 9.867 -0.298 1.00 0.00 C ATOM 603 CD LYS A 40 7.098 8.642 -0.680 1.00 0.00 C ATOM 604 CE LYS A 40 6.850 7.794 0.591 1.00 0.00 C ATOM 605 NZ LYS A 40 6.263 8.649 1.659 1.00 0.00 N ATOM 0 H LYS A 40 10.845 10.822 -2.853 1.00 0.00 H new ATOM 0 HA LYS A 40 9.136 12.464 -1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.056 10.665 -2.315 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.343 9.532 -1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.673 9.594 0.496 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.351 10.670 0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.150 8.975 -1.103 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.595 8.043 -1.443 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.177 6.968 0.363 1.00 0.00 H new ATOM 0 HE3 LYS A 40 7.787 7.356 0.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.866 8.046 2.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.003 9.258 2.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.509 9.241 1.255 1.00 0.00 H new ATOM 619 N LYS A 41 11.118 10.179 0.092 1.00 0.00 N ATOM 620 CA LYS A 41 11.947 9.615 1.200 1.00 0.00 C ATOM 621 C LYS A 41 11.200 8.334 1.597 1.00 0.00 C ATOM 622 O LYS A 41 10.503 8.287 2.593 1.00 0.00 O ATOM 623 CB LYS A 41 12.035 10.570 2.439 1.00 0.00 C ATOM 624 CG LYS A 41 13.016 9.976 3.475 1.00 0.00 C ATOM 625 CD LYS A 41 13.137 10.952 4.671 1.00 0.00 C ATOM 626 CE LYS A 41 14.212 10.446 5.645 1.00 0.00 C ATOM 627 NZ LYS A 41 15.523 10.368 4.927 1.00 0.00 N ATOM 0 H LYS A 41 11.123 9.578 -0.732 1.00 0.00 H new ATOM 0 HA LYS A 41 12.976 9.456 0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.372 11.558 2.127 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.049 10.696 2.886 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.660 9.004 3.817 1.00 0.00 H new ATOM 0 HG3 LYS A 41 13.993 9.815 3.020 1.00 0.00 H new ATOM 0 HD2 LYS A 41 13.396 11.949 4.315 1.00 0.00 H new ATOM 0 HD3 LYS A 41 12.179 11.035 5.183 1.00 0.00 H new ATOM 0 HE2 LYS A 41 14.291 11.117 6.500 1.00 0.00 H new ATOM 0 HE3 LYS A 41 13.937 9.465 6.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 16.300 10.447 5.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 15.592 9.458 4.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 15.589 11.145 4.239 1.00 0.00 H new ATOM 641 N CYS A 42 11.362 7.343 0.769 1.00 0.00 N ATOM 642 CA CYS A 42 10.736 6.010 0.967 1.00 0.00 C ATOM 643 C CYS A 42 11.912 5.166 0.461 1.00 0.00 C ATOM 644 O CYS A 42 12.378 4.347 1.226 1.00 0.00 O ATOM 645 CB CYS A 42 9.481 5.814 0.058 1.00 0.00 C ATOM 646 SG CYS A 42 8.044 4.988 0.784 1.00 0.00 S ATOM 647 OXT CYS A 42 12.278 5.417 -0.682 1.00 0.00 O ATOM 0 H CYS A 42 11.930 7.408 -0.076 1.00 0.00 H new ATOM 0 HA CYS A 42 10.367 5.798 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.163 6.796 -0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.787 5.246 -0.820 1.00 0.00 H new TER 652 CYS A 42