USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 275 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 ASN : amide:sc= 0.633 K(o=-3.8,f=-3) USER MOD Set 1.2: A 27 TYR OH : rot -146:sc= -4.4! USER MOD Single : A 1 ASP N :NH3+ 151:sc= 0.999 (180deg=0.446) USER MOD Single : A 2 LYS NZ :NH3+ -138:sc= -0.18 (180deg=-1.05) USER MOD Single : A 6 SER OG : rot 36:sc= 1.16 USER MOD Single : A 13 ASN : amide:sc= -0.229 K(o=-0.23,f=-2.8!) USER MOD Single : A 14 TYR OH : rot 101:sc= 1.08 USER MOD Single : A 15 THR OG1 : rot -121:sc= 0.251 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0786 X(o=-0.079,f=-0.086) USER MOD Single : A 23 LYS NZ :NH3+ -165:sc=-0.00937 (180deg=-0.152) USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= -0.0569 (180deg=-0.308) USER MOD Single : A 31 HIS : no HD1:sc= -0.0852 X(o=-0.085,f=-0.55) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0901 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.931 -2.443 -5.048 1.00 0.00 N ATOM 2 CA ASP A 1 5.708 -1.942 -4.385 1.00 0.00 C ATOM 3 C ASP A 1 4.573 -1.836 -5.395 1.00 0.00 C ATOM 4 O ASP A 1 4.685 -1.132 -6.398 1.00 0.00 O ATOM 5 CB ASP A 1 6.006 -0.569 -3.774 1.00 0.00 C ATOM 6 CG ASP A 1 7.131 -0.610 -2.757 1.00 0.00 C ATOM 7 OD1 ASP A 1 8.247 -1.056 -3.107 1.00 0.00 O ATOM 8 OD2 ASP A 1 6.913 -0.182 -1.607 1.00 0.00 O ATOM 0 H1 ASP A 1 7.769 -2.072 -4.557 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.943 -3.482 -5.015 1.00 0.00 H new ATOM 0 H3 ASP A 1 6.943 -2.128 -6.039 1.00 0.00 H new ATOM 0 HA ASP A 1 5.403 -2.633 -3.599 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.267 0.129 -4.570 1.00 0.00 H new ATOM 0 HB3 ASP A 1 5.104 -0.185 -3.296 1.00 0.00 H new ATOM 15 N LYS A 2 3.483 -2.543 -5.133 1.00 0.00 N ATOM 16 CA LYS A 2 2.334 -2.526 -6.024 1.00 0.00 C ATOM 17 C LYS A 2 1.383 -1.395 -5.663 1.00 0.00 C ATOM 18 O LYS A 2 1.105 -1.153 -4.486 1.00 0.00 O ATOM 19 CB LYS A 2 1.592 -3.869 -6.003 1.00 0.00 C ATOM 20 CG LYS A 2 1.126 -4.316 -4.624 1.00 0.00 C ATOM 21 CD LYS A 2 0.127 -5.467 -4.698 1.00 0.00 C ATOM 22 CE LYS A 2 0.682 -6.677 -5.441 1.00 0.00 C ATOM 23 NZ LYS A 2 0.437 -6.605 -6.908 1.00 0.00 N ATOM 0 H LYS A 2 3.371 -3.135 -4.310 1.00 0.00 H new ATOM 0 HA LYS A 2 2.707 -2.358 -7.034 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.725 -3.800 -6.660 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.246 -4.637 -6.417 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.989 -4.623 -4.033 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.669 -3.473 -4.106 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.156 -5.764 -3.688 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.780 -5.124 -5.195 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.754 -6.752 -5.258 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.227 -7.584 -5.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.145 -7.540 -7.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.315 -5.913 -7.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.310 -6.312 -7.392 1.00 0.00 H new ATOM 37 N LEU A 3 0.890 -0.713 -6.681 1.00 0.00 N ATOM 38 CA LEU A 3 -0.034 0.386 -6.492 1.00 0.00 C ATOM 39 C LEU A 3 -1.472 -0.111 -6.557 1.00 0.00 C ATOM 40 O LEU A 3 -1.937 -0.546 -7.613 1.00 0.00 O ATOM 41 CB LEU A 3 0.200 1.444 -7.571 1.00 0.00 C ATOM 42 CG LEU A 3 -0.723 2.660 -7.503 1.00 0.00 C ATOM 43 CD1 LEU A 3 -0.580 3.357 -6.163 1.00 0.00 C ATOM 44 CD2 LEU A 3 -0.422 3.623 -8.641 1.00 0.00 C ATOM 0 H LEU A 3 1.118 -0.905 -7.656 1.00 0.00 H new ATOM 0 HA LEU A 3 0.137 0.826 -5.509 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.232 1.787 -7.502 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.085 0.975 -8.548 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.753 2.319 -7.607 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.244 4.221 -6.130 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.844 2.665 -5.363 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.451 3.686 -6.032 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.089 4.483 -8.576 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.612 3.960 -8.569 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.573 3.118 -9.595 1.00 0.00 H new ATOM 56 N ILE A 4 -2.178 -0.050 -5.440 1.00 0.00 N ATOM 57 CA ILE A 4 -3.565 -0.496 -5.413 1.00 0.00 C ATOM 58 C ILE A 4 -4.506 0.703 -5.423 1.00 0.00 C ATOM 59 O ILE A 4 -5.619 0.632 -5.944 1.00 0.00 O ATOM 60 CB ILE A 4 -3.875 -1.412 -4.202 1.00 0.00 C ATOM 61 CG1 ILE A 4 -4.048 -0.605 -2.915 1.00 0.00 C ATOM 62 CG2 ILE A 4 -2.769 -2.442 -4.033 1.00 0.00 C ATOM 63 CD1 ILE A 4 -4.591 -1.419 -1.758 1.00 0.00 C ATOM 0 H ILE A 4 -1.822 0.299 -4.550 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.725 -1.092 -6.312 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.817 -1.923 -4.400 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.085 -0.181 -2.630 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.720 0.231 -3.108 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.995 -3.082 -3.180 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.698 -3.051 -4.934 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.820 -1.933 -3.864 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.688 -0.782 -0.879 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -5.568 -1.822 -2.024 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.908 -2.240 -1.538 1.00 0.00 H new ATOM 75 N GLY A 5 -4.045 1.809 -4.851 1.00 0.00 N ATOM 76 CA GLY A 5 -4.843 3.014 -4.802 1.00 0.00 C ATOM 77 C GLY A 5 -4.139 4.124 -4.052 1.00 0.00 C ATOM 78 O GLY A 5 -2.930 4.302 -4.195 1.00 0.00 O ATOM 0 H GLY A 5 -3.125 1.890 -4.418 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.065 3.345 -5.817 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.797 2.799 -4.321 1.00 0.00 H new ATOM 82 N SER A 6 -4.881 4.863 -3.250 1.00 0.00 N ATOM 83 CA SER A 6 -4.315 5.958 -2.481 1.00 0.00 C ATOM 84 C SER A 6 -5.048 6.098 -1.150 1.00 0.00 C ATOM 85 O SER A 6 -6.269 5.952 -1.088 1.00 0.00 O ATOM 86 CB SER A 6 -4.406 7.261 -3.286 1.00 0.00 C ATOM 87 OG SER A 6 -3.812 8.348 -2.593 1.00 0.00 O ATOM 0 H SER A 6 -5.882 4.725 -3.113 1.00 0.00 H new ATOM 0 HA SER A 6 -3.266 5.746 -2.276 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.912 7.129 -4.249 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.452 7.489 -3.493 1.00 0.00 H new ATOM 0 HG SER A 6 -3.030 8.030 -2.095 1.00 0.00 H new ATOM 93 N CYS A 7 -4.300 6.371 -0.088 1.00 0.00 N ATOM 94 CA CYS A 7 -4.878 6.526 1.243 1.00 0.00 C ATOM 95 C CYS A 7 -5.379 7.956 1.451 1.00 0.00 C ATOM 96 O CYS A 7 -5.167 8.558 2.504 1.00 0.00 O ATOM 97 CB CYS A 7 -3.838 6.166 2.309 1.00 0.00 C ATOM 98 SG CYS A 7 -3.022 4.560 2.027 1.00 0.00 S ATOM 0 H CYS A 7 -3.288 6.490 -0.122 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.728 5.850 1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.079 6.948 2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.322 6.151 3.285 1.00 0.00 H new ATOM 103 N VAL A 8 -6.043 8.495 0.438 1.00 0.00 N ATOM 104 CA VAL A 8 -6.571 9.850 0.497 1.00 0.00 C ATOM 105 C VAL A 8 -8.086 9.846 0.329 1.00 0.00 C ATOM 106 O VAL A 8 -8.624 9.155 -0.541 1.00 0.00 O ATOM 107 CB VAL A 8 -5.933 10.746 -0.592 1.00 0.00 C ATOM 108 CG1 VAL A 8 -6.540 12.141 -0.584 1.00 0.00 C ATOM 109 CG2 VAL A 8 -4.425 10.822 -0.399 1.00 0.00 C ATOM 0 H VAL A 8 -6.229 8.010 -0.440 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.320 10.257 1.477 1.00 0.00 H new ATOM 0 HB VAL A 8 -6.141 10.295 -1.562 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -6.071 12.746 -1.360 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.611 12.073 -0.775 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -6.373 12.605 0.388 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.991 11.456 -1.172 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.204 11.244 0.582 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.998 9.821 -0.468 1.00 0.00 H new ATOM 119 N TRP A 9 -8.770 10.620 1.162 1.00 0.00 N ATOM 120 CA TRP A 9 -10.224 10.715 1.110 1.00 0.00 C ATOM 121 C TRP A 9 -10.660 11.671 0.004 1.00 0.00 C ATOM 122 O TRP A 9 -11.405 12.624 0.235 1.00 0.00 O ATOM 123 CB TRP A 9 -10.791 11.166 2.460 1.00 0.00 C ATOM 124 CG TRP A 9 -10.537 10.193 3.573 1.00 0.00 C ATOM 125 CD1 TRP A 9 -9.325 9.752 4.020 1.00 0.00 C ATOM 126 CD2 TRP A 9 -11.523 9.534 4.375 1.00 0.00 C ATOM 127 NE1 TRP A 9 -9.496 8.868 5.052 1.00 0.00 N ATOM 128 CE2 TRP A 9 -10.835 8.714 5.289 1.00 0.00 C ATOM 129 CE3 TRP A 9 -12.918 9.558 4.412 1.00 0.00 C ATOM 130 CZ2 TRP A 9 -11.497 7.926 6.228 1.00 0.00 C ATOM 131 CZ3 TRP A 9 -13.572 8.775 5.343 1.00 0.00 C ATOM 132 CH2 TRP A 9 -12.863 7.970 6.240 1.00 0.00 C ATOM 0 H TRP A 9 -8.338 11.194 1.886 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.619 9.724 0.888 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -10.355 12.129 2.724 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -11.866 11.319 2.360 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -8.370 10.056 3.618 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -8.746 8.400 5.562 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.476 10.177 3.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -10.951 7.303 6.921 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -14.651 8.785 5.379 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.406 7.371 6.957 1.00 0.00 H new ATOM 143 N GLY A 10 -10.184 11.401 -1.197 1.00 0.00 N ATOM 144 CA GLY A 10 -10.511 12.221 -2.342 1.00 0.00 C ATOM 145 C GLY A 10 -10.002 11.608 -3.626 1.00 0.00 C ATOM 146 O GLY A 10 -9.422 12.294 -4.466 1.00 0.00 O ATOM 0 H GLY A 10 -9.567 10.615 -1.403 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.592 12.349 -2.402 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.079 13.214 -2.215 1.00 0.00 H new ATOM 150 N ALA A 11 -10.216 10.308 -3.772 1.00 0.00 N ATOM 151 CA ALA A 11 -9.777 9.580 -4.954 1.00 0.00 C ATOM 152 C ALA A 11 -10.610 8.320 -5.135 1.00 0.00 C ATOM 153 O ALA A 11 -10.980 7.669 -4.154 1.00 0.00 O ATOM 154 CB ALA A 11 -8.300 9.225 -4.842 1.00 0.00 C ATOM 0 H ALA A 11 -10.695 9.732 -3.080 1.00 0.00 H new ATOM 0 HA ALA A 11 -9.914 10.219 -5.826 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.988 8.681 -5.734 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.712 10.138 -4.750 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -8.141 8.601 -3.962 1.00 0.00 H new ATOM 160 N VAL A 12 -10.909 7.977 -6.384 1.00 0.00 N ATOM 161 CA VAL A 12 -11.707 6.791 -6.694 1.00 0.00 C ATOM 162 C VAL A 12 -10.846 5.523 -6.611 1.00 0.00 C ATOM 163 O VAL A 12 -10.896 4.650 -7.479 1.00 0.00 O ATOM 164 CB VAL A 12 -12.362 6.893 -8.093 1.00 0.00 C ATOM 165 CG1 VAL A 12 -13.481 5.870 -8.247 1.00 0.00 C ATOM 166 CG2 VAL A 12 -12.892 8.298 -8.342 1.00 0.00 C ATOM 0 H VAL A 12 -10.610 8.506 -7.203 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.503 6.732 -5.951 1.00 0.00 H new ATOM 0 HB VAL A 12 -11.595 6.677 -8.837 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -13.925 5.963 -9.238 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -13.076 4.866 -8.123 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.244 6.049 -7.490 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.348 8.345 -9.331 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.638 8.545 -7.587 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.070 9.012 -8.287 1.00 0.00 H new ATOM 176 N ASN A 13 -10.055 5.441 -5.554 1.00 0.00 N ATOM 177 CA ASN A 13 -9.174 4.304 -5.318 1.00 0.00 C ATOM 178 C ASN A 13 -8.721 4.290 -3.865 1.00 0.00 C ATOM 179 O ASN A 13 -7.628 3.819 -3.540 1.00 0.00 O ATOM 180 CB ASN A 13 -7.951 4.353 -6.249 1.00 0.00 C ATOM 181 CG ASN A 13 -7.200 5.675 -6.192 1.00 0.00 C ATOM 182 OD1 ASN A 13 -6.809 6.143 -5.124 1.00 0.00 O ATOM 183 ND2 ASN A 13 -6.979 6.278 -7.348 1.00 0.00 N ATOM 0 H ASN A 13 -10.004 6.161 -4.833 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.730 3.391 -5.531 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.269 3.545 -5.984 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.276 4.172 -7.274 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.469 7.161 -7.373 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.318 5.860 -8.214 1.00 0.00 H new ATOM 190 N TYR A 14 -9.573 4.797 -2.987 1.00 0.00 N ATOM 191 CA TYR A 14 -9.262 4.836 -1.573 1.00 0.00 C ATOM 192 C TYR A 14 -9.541 3.495 -0.918 1.00 0.00 C ATOM 193 O TYR A 14 -10.639 2.947 -1.033 1.00 0.00 O ATOM 194 CB TYR A 14 -10.065 5.928 -0.862 1.00 0.00 C ATOM 195 CG TYR A 14 -9.852 5.937 0.638 1.00 0.00 C ATOM 196 CD1 TYR A 14 -8.598 6.186 1.178 1.00 0.00 C ATOM 197 CD2 TYR A 14 -10.902 5.679 1.510 1.00 0.00 C ATOM 198 CE1 TYR A 14 -8.395 6.179 2.544 1.00 0.00 C ATOM 199 CE2 TYR A 14 -10.706 5.666 2.877 1.00 0.00 C ATOM 200 CZ TYR A 14 -9.450 5.917 3.388 1.00 0.00 C ATOM 201 OH TYR A 14 -9.247 5.896 4.749 1.00 0.00 O ATOM 0 H TYR A 14 -10.484 5.186 -3.232 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.200 5.062 -1.481 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -9.786 6.900 -1.269 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -11.125 5.787 -1.072 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.767 6.389 0.519 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -11.887 5.485 1.113 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.413 6.378 2.948 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.532 5.460 3.542 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.558 6.740 5.139 1.00 0.00 H new ATOM 211 N THR A 15 -8.552 2.995 -0.208 1.00 0.00 N ATOM 212 CA THR A 15 -8.672 1.746 0.511 1.00 0.00 C ATOM 213 C THR A 15 -8.797 2.052 1.998 1.00 0.00 C ATOM 214 O THR A 15 -8.153 2.987 2.482 1.00 0.00 O ATOM 215 CB THR A 15 -7.452 0.826 0.249 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.512 -0.337 1.084 1.00 0.00 O ATOM 217 CG2 THR A 15 -6.141 1.563 0.490 1.00 0.00 C ATOM 0 H THR A 15 -7.641 3.444 -0.113 1.00 0.00 H new ATOM 0 HA THR A 15 -9.558 1.216 0.162 1.00 0.00 H new ATOM 0 HB THR A 15 -7.489 0.521 -0.797 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.711 -0.377 1.647 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.305 0.891 0.298 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.078 2.421 -0.179 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.101 1.905 1.524 1.00 0.00 H new ATOM 225 N SER A 16 -9.627 1.289 2.713 1.00 0.00 N ATOM 226 CA SER A 16 -9.821 1.500 4.146 1.00 0.00 C ATOM 227 C SER A 16 -8.467 1.591 4.835 1.00 0.00 C ATOM 228 O SER A 16 -8.199 2.510 5.611 1.00 0.00 O ATOM 229 CB SER A 16 -10.645 0.358 4.741 1.00 0.00 C ATOM 230 OG SER A 16 -11.901 0.238 4.093 1.00 0.00 O ATOM 0 H SER A 16 -10.174 0.522 2.322 1.00 0.00 H new ATOM 0 HA SER A 16 -10.363 2.433 4.302 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.094 -0.578 4.648 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.798 0.533 5.806 1.00 0.00 H new ATOM 0 HG SER A 16 -12.406 -0.501 4.492 1.00 0.00 H new ATOM 236 N ASN A 17 -7.602 0.653 4.488 1.00 0.00 N ATOM 237 CA ASN A 17 -6.246 0.606 4.995 1.00 0.00 C ATOM 238 C ASN A 17 -5.365 -0.013 3.925 1.00 0.00 C ATOM 239 O ASN A 17 -5.691 -1.067 3.376 1.00 0.00 O ATOM 240 CB ASN A 17 -6.146 -0.207 6.290 1.00 0.00 C ATOM 241 CG ASN A 17 -6.810 0.466 7.476 1.00 0.00 C ATOM 242 OD1 ASN A 17 -6.470 1.590 7.840 1.00 0.00 O ATOM 243 ND2 ASN A 17 -7.761 -0.220 8.090 1.00 0.00 N ATOM 0 H ASN A 17 -7.826 -0.103 3.841 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.921 1.620 5.230 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.603 -1.184 6.133 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.095 -0.380 6.521 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.240 0.182 8.896 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.015 -1.150 7.757 1.00 0.00 H new ATOM 250 N CYS A 18 -4.267 0.654 3.617 1.00 0.00 N ATOM 251 CA CYS A 18 -3.339 0.185 2.595 1.00 0.00 C ATOM 252 C CYS A 18 -2.806 -1.198 2.955 1.00 0.00 C ATOM 253 O CYS A 18 -2.703 -2.089 2.112 1.00 0.00 O ATOM 254 CB CYS A 18 -2.187 1.184 2.461 1.00 0.00 C ATOM 255 SG CYS A 18 -1.041 0.849 1.086 1.00 0.00 S ATOM 0 H CYS A 18 -3.992 1.529 4.062 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.862 0.109 1.641 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.604 2.183 2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.622 1.192 3.393 1.00 0.00 H new ATOM 260 N ASN A 19 -2.483 -1.366 4.223 1.00 0.00 N ATOM 261 CA ASN A 19 -1.966 -2.626 4.726 1.00 0.00 C ATOM 262 C ASN A 19 -3.068 -3.669 4.833 1.00 0.00 C ATOM 263 O ASN A 19 -2.884 -4.805 4.414 1.00 0.00 O ATOM 264 CB ASN A 19 -1.328 -2.399 6.102 1.00 0.00 C ATOM 265 CG ASN A 19 -0.726 -3.649 6.731 1.00 0.00 C ATOM 266 OD1 ASN A 19 -0.642 -3.750 7.956 1.00 0.00 O ATOM 267 ND2 ASN A 19 -0.265 -4.584 5.917 1.00 0.00 N ATOM 0 H ASN A 19 -2.571 -0.637 4.931 1.00 0.00 H new ATOM 0 HA ASN A 19 -1.217 -2.998 4.026 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.548 -1.643 6.007 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.083 -1.995 6.777 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.176 -5.420 6.299 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.351 -4.469 4.907 1.00 0.00 H new ATOM 274 N ALA A 20 -4.194 -3.282 5.416 1.00 0.00 N ATOM 275 CA ALA A 20 -5.320 -4.192 5.622 1.00 0.00 C ATOM 276 C ALA A 20 -5.775 -4.902 4.347 1.00 0.00 C ATOM 277 O ALA A 20 -5.833 -6.131 4.319 1.00 0.00 O ATOM 278 CB ALA A 20 -6.484 -3.450 6.246 1.00 0.00 C ATOM 0 H ALA A 20 -4.356 -2.335 5.759 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.965 -4.970 6.298 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.316 -4.138 6.395 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.179 -3.037 7.207 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.796 -2.641 5.586 1.00 0.00 H new ATOM 284 N GLU A 21 -6.108 -4.142 3.306 1.00 0.00 N ATOM 285 CA GLU A 21 -6.574 -4.734 2.049 1.00 0.00 C ATOM 286 C GLU A 21 -5.576 -5.744 1.507 1.00 0.00 C ATOM 287 O GLU A 21 -5.915 -6.901 1.256 1.00 0.00 O ATOM 288 CB GLU A 21 -6.801 -3.657 0.987 1.00 0.00 C ATOM 289 CG GLU A 21 -7.185 -4.236 -0.368 1.00 0.00 C ATOM 290 CD GLU A 21 -8.672 -4.491 -0.501 1.00 0.00 C ATOM 291 OE1 GLU A 21 -9.436 -4.095 0.401 1.00 0.00 O ATOM 292 OE2 GLU A 21 -9.085 -5.075 -1.525 1.00 0.00 O ATOM 0 H GLU A 21 -6.065 -3.123 3.305 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.515 -5.239 2.269 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.587 -2.981 1.324 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.894 -3.063 0.879 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.868 -3.550 -1.153 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.646 -5.171 -0.524 1.00 0.00 H new ATOM 299 N CYS A 22 -4.348 -5.298 1.313 1.00 0.00 N ATOM 300 CA CYS A 22 -3.315 -6.158 0.781 1.00 0.00 C ATOM 301 C CYS A 22 -2.998 -7.317 1.727 1.00 0.00 C ATOM 302 O CYS A 22 -2.707 -8.423 1.274 1.00 0.00 O ATOM 303 CB CYS A 22 -2.063 -5.353 0.456 1.00 0.00 C ATOM 304 SG CYS A 22 -2.274 -4.146 -0.898 1.00 0.00 S ATOM 0 H CYS A 22 -4.045 -4.346 1.517 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.691 -6.595 -0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.744 -4.823 1.353 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.261 -6.042 0.191 1.00 0.00 H new ATOM 309 N LYS A 23 -3.060 -7.077 3.035 1.00 0.00 N ATOM 310 CA LYS A 23 -2.788 -8.131 4.011 1.00 0.00 C ATOM 311 C LYS A 23 -3.830 -9.228 3.844 1.00 0.00 C ATOM 312 O LYS A 23 -3.510 -10.417 3.847 1.00 0.00 O ATOM 313 CB LYS A 23 -2.816 -7.575 5.436 1.00 0.00 C ATOM 314 CG LYS A 23 -2.135 -8.467 6.461 1.00 0.00 C ATOM 315 CD LYS A 23 -0.666 -8.680 6.129 1.00 0.00 C ATOM 316 CE LYS A 23 0.076 -9.351 7.274 1.00 0.00 C ATOM 317 NZ LYS A 23 0.239 -8.440 8.440 1.00 0.00 N ATOM 0 H LYS A 23 -3.294 -6.171 3.441 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.792 -8.539 3.838 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.334 -6.597 5.443 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.853 -7.422 5.735 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.224 -8.019 7.451 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.643 -9.430 6.501 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.581 -9.292 5.231 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.200 -7.720 5.906 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.467 -10.244 7.584 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.057 -9.678 6.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.954 -8.829 9.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.545 -7.503 8.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.668 -8.350 8.940 1.00 0.00 H new ATOM 331 N ARG A 24 -5.075 -8.797 3.652 1.00 0.00 N ATOM 332 CA ARG A 24 -6.191 -9.705 3.427 1.00 0.00 C ATOM 333 C ARG A 24 -5.960 -10.483 2.146 1.00 0.00 C ATOM 334 O ARG A 24 -6.136 -11.700 2.090 1.00 0.00 O ATOM 335 CB ARG A 24 -7.490 -8.914 3.275 1.00 0.00 C ATOM 336 CG ARG A 24 -8.016 -8.299 4.559 1.00 0.00 C ATOM 337 CD ARG A 24 -9.160 -7.339 4.271 1.00 0.00 C ATOM 338 NE ARG A 24 -10.231 -7.974 3.503 1.00 0.00 N ATOM 339 CZ ARG A 24 -11.261 -7.321 2.970 1.00 0.00 C ATOM 340 NH1 ARG A 24 -11.372 -6.006 3.112 1.00 0.00 N ATOM 341 NH2 ARG A 24 -12.183 -7.989 2.291 1.00 0.00 N ATOM 0 H ARG A 24 -5.335 -7.811 3.648 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.265 -10.382 4.278 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.331 -8.119 2.547 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.255 -9.574 2.865 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.357 -9.086 5.231 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.212 -7.770 5.070 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.563 -6.963 5.212 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.781 -6.478 3.720 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.185 -8.984 3.367 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.665 -5.488 3.633 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.165 -5.514 2.700 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.101 -9.000 2.179 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.974 -7.492 1.881 1.00 0.00 H new ATOM 355 N ARG A 25 -5.576 -9.741 1.115 1.00 0.00 N ATOM 356 CA ARG A 25 -5.320 -10.291 -0.201 1.00 0.00 C ATOM 357 C ARG A 25 -4.191 -11.333 -0.152 1.00 0.00 C ATOM 358 O ARG A 25 -4.254 -12.355 -0.836 1.00 0.00 O ATOM 359 CB ARG A 25 -5.034 -9.132 -1.166 1.00 0.00 C ATOM 360 CG ARG A 25 -3.596 -9.014 -1.625 1.00 0.00 C ATOM 361 CD ARG A 25 -3.292 -7.645 -2.217 1.00 0.00 C ATOM 362 NE ARG A 25 -4.493 -6.997 -2.740 1.00 0.00 N ATOM 363 CZ ARG A 25 -4.490 -5.994 -3.614 1.00 0.00 C ATOM 364 NH1 ARG A 25 -3.370 -5.643 -4.226 1.00 0.00 N ATOM 365 NH2 ARG A 25 -5.627 -5.383 -3.914 1.00 0.00 N ATOM 0 H ARG A 25 -5.434 -8.733 1.174 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.195 -10.828 -0.567 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.670 -9.246 -2.044 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.322 -8.198 -0.682 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.931 -9.199 -0.782 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.389 -9.784 -2.369 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.841 -7.011 -1.453 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.559 -7.750 -3.017 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.397 -7.338 -2.412 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.503 -6.142 -4.029 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.374 -4.873 -4.895 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.498 -5.682 -3.476 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.631 -4.613 -4.583 1.00 0.00 H new ATOM 379 N GLY A 26 -3.186 -11.100 0.695 1.00 0.00 N ATOM 380 CA GLY A 26 -2.112 -12.067 0.838 1.00 0.00 C ATOM 381 C GLY A 26 -0.739 -11.574 0.412 1.00 0.00 C ATOM 382 O GLY A 26 -0.058 -12.248 -0.358 1.00 0.00 O ATOM 0 H GLY A 26 -3.099 -10.267 1.278 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.061 -12.379 1.881 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.361 -12.952 0.253 1.00 0.00 H new ATOM 386 N TYR A 27 -0.306 -10.426 0.920 1.00 0.00 N ATOM 387 CA TYR A 27 1.019 -9.917 0.579 1.00 0.00 C ATOM 388 C TYR A 27 1.924 -9.911 1.815 1.00 0.00 C ATOM 389 O TYR A 27 1.516 -10.370 2.882 1.00 0.00 O ATOM 390 CB TYR A 27 0.931 -8.526 -0.062 1.00 0.00 C ATOM 391 CG TYR A 27 0.734 -7.363 0.874 1.00 0.00 C ATOM 392 CD1 TYR A 27 0.201 -7.508 2.147 1.00 0.00 C ATOM 393 CD2 TYR A 27 1.051 -6.097 0.437 1.00 0.00 C ATOM 394 CE1 TYR A 27 -0.014 -6.411 2.951 1.00 0.00 C ATOM 395 CE2 TYR A 27 0.850 -5.002 1.231 1.00 0.00 C ATOM 396 CZ TYR A 27 0.310 -5.158 2.487 1.00 0.00 C ATOM 397 OH TYR A 27 0.073 -4.061 3.270 1.00 0.00 O ATOM 0 H TYR A 27 -0.841 -9.838 1.559 1.00 0.00 H new ATOM 0 HA TYR A 27 1.463 -10.584 -0.160 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.845 -8.355 -0.631 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.108 -8.532 -0.776 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.048 -8.494 2.512 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.466 -5.966 -0.551 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.434 -6.534 3.938 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.114 -4.018 0.873 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.172 -3.301 2.702 1.00 0.00 H new ATOM 407 N LYS A 28 3.145 -9.404 1.677 1.00 0.00 N ATOM 408 CA LYS A 28 4.082 -9.371 2.798 1.00 0.00 C ATOM 409 C LYS A 28 3.815 -8.212 3.766 1.00 0.00 C ATOM 410 O LYS A 28 3.712 -8.425 4.975 1.00 0.00 O ATOM 411 CB LYS A 28 5.523 -9.312 2.291 1.00 0.00 C ATOM 412 CG LYS A 28 5.960 -10.587 1.590 1.00 0.00 C ATOM 413 CD LYS A 28 7.443 -10.574 1.266 1.00 0.00 C ATOM 414 CE LYS A 28 7.874 -11.867 0.590 1.00 0.00 C ATOM 415 NZ LYS A 28 7.610 -13.061 1.439 1.00 0.00 N ATOM 0 H LYS A 28 3.508 -9.013 0.808 1.00 0.00 H new ATOM 0 HA LYS A 28 3.930 -10.294 3.357 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.626 -8.473 1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.190 -9.119 3.131 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.734 -11.445 2.223 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.388 -10.710 0.670 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.668 -9.729 0.615 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.016 -10.432 2.182 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.346 -11.973 -0.357 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.938 -11.816 0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.137 -13.876 1.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.916 -12.868 2.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.592 -13.274 1.431 1.00 0.00 H new ATOM 429 N GLY A 29 3.715 -6.992 3.250 1.00 0.00 N ATOM 430 CA GLY A 29 3.479 -5.844 4.113 1.00 0.00 C ATOM 431 C GLY A 29 3.300 -4.561 3.330 1.00 0.00 C ATOM 432 O GLY A 29 3.644 -4.500 2.156 1.00 0.00 O ATOM 0 H GLY A 29 3.792 -6.776 2.256 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.590 -6.024 4.718 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.316 -5.732 4.802 1.00 0.00 H new ATOM 436 N GLY A 30 2.726 -3.547 3.959 1.00 0.00 N ATOM 437 CA GLY A 30 2.479 -2.294 3.269 1.00 0.00 C ATOM 438 C GLY A 30 2.651 -1.093 4.169 1.00 0.00 C ATOM 439 O GLY A 30 2.623 -1.219 5.395 1.00 0.00 O ATOM 0 H GLY A 30 2.426 -3.567 4.934 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.160 -2.209 2.422 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.467 -2.299 2.865 1.00 0.00 H new ATOM 443 N HIS A 31 2.857 0.068 3.564 1.00 0.00 N ATOM 444 CA HIS A 31 3.070 1.297 4.321 1.00 0.00 C ATOM 445 C HIS A 31 2.452 2.506 3.627 1.00 0.00 C ATOM 446 O HIS A 31 2.642 3.636 4.079 1.00 0.00 O ATOM 447 CB HIS A 31 4.575 1.544 4.509 1.00 0.00 C ATOM 448 CG HIS A 31 5.365 1.420 3.237 1.00 0.00 C ATOM 449 ND1 HIS A 31 5.713 0.204 2.691 1.00 0.00 N ATOM 450 CD2 HIS A 31 5.821 2.361 2.374 1.00 0.00 C ATOM 451 CE1 HIS A 31 6.340 0.398 1.548 1.00 0.00 C ATOM 452 NE2 HIS A 31 6.421 1.697 1.332 1.00 0.00 N ATOM 0 H HIS A 31 2.881 0.187 2.551 1.00 0.00 H new ATOM 0 HA HIS A 31 2.584 1.171 5.288 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.723 2.541 4.924 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.963 0.834 5.240 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.730 3.431 2.485 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.723 -0.375 0.898 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.858 2.137 0.522 1.00 0.00 H new ATOM 461 N CYS A 32 1.733 2.267 2.534 1.00 0.00 N ATOM 462 CA CYS A 32 1.105 3.345 1.769 1.00 0.00 C ATOM 463 C CYS A 32 2.148 4.406 1.407 1.00 0.00 C ATOM 464 O CYS A 32 3.165 4.092 0.789 1.00 0.00 O ATOM 465 CB CYS A 32 -0.070 3.968 2.542 1.00 0.00 C ATOM 466 SG CYS A 32 -1.120 5.064 1.525 1.00 0.00 S ATOM 0 H CYS A 32 1.569 1.334 2.156 1.00 0.00 H new ATOM 0 HA CYS A 32 0.701 2.923 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.686 3.169 2.954 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.322 4.536 3.386 1.00 0.00 H new ATOM 542 N VAL A 38 1.339 9.831 -1.858 1.00 0.00 N ATOM 543 CA VAL A 38 0.085 9.567 -1.163 1.00 0.00 C ATOM 544 C VAL A 38 -0.515 8.249 -1.635 1.00 0.00 C ATOM 545 O VAL A 38 -1.538 7.787 -1.119 1.00 0.00 O ATOM 546 CB VAL A 38 -0.938 10.698 -1.394 1.00 0.00 C ATOM 547 CG1 VAL A 38 -0.440 12.004 -0.802 1.00 0.00 C ATOM 548 CG2 VAL A 38 -1.229 10.861 -2.877 1.00 0.00 C ATOM 0 HA VAL A 38 0.309 9.511 -0.098 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.865 10.426 -0.889 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.177 12.787 -0.977 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.287 11.882 0.270 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.503 12.281 -1.274 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.953 11.663 -3.020 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.307 11.106 -3.404 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.636 9.930 -3.272 1.00 0.00 H new ATOM 558 N ASN A 39 0.124 7.659 -2.632 1.00 0.00 N ATOM 559 CA ASN A 39 -0.333 6.401 -3.198 1.00 0.00 C ATOM 560 C ASN A 39 -0.098 5.250 -2.236 1.00 0.00 C ATOM 561 O ASN A 39 0.888 5.228 -1.504 1.00 0.00 O ATOM 562 CB ASN A 39 0.371 6.116 -4.526 1.00 0.00 C ATOM 563 CG ASN A 39 -0.051 7.069 -5.625 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.235 7.186 -5.943 1.00 0.00 O ATOM 565 ND2 ASN A 39 0.912 7.751 -6.217 1.00 0.00 N ATOM 0 H ASN A 39 0.966 8.034 -3.068 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.404 6.492 -3.377 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.449 6.186 -4.384 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.156 5.093 -4.835 1.00 0.00 H new ATOM 0 HD21 ASN A 39 0.687 8.404 -6.968 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.881 7.625 -5.924 1.00 0.00 H new ATOM 572 N CYS A 40 -1.006 4.292 -2.251 1.00 0.00 N ATOM 573 CA CYS A 40 -0.899 3.124 -1.396 1.00 0.00 C ATOM 574 C CYS A 40 0.051 2.114 -2.020 1.00 0.00 C ATOM 575 O CYS A 40 -0.287 1.455 -3.010 1.00 0.00 O ATOM 576 CB CYS A 40 -2.280 2.500 -1.175 1.00 0.00 C ATOM 577 SG CYS A 40 -2.255 0.791 -0.536 1.00 0.00 S ATOM 0 H CYS A 40 -1.831 4.300 -2.850 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.502 3.426 -0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.838 3.125 -0.478 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.824 2.512 -2.120 1.00 0.00 H new ATOM 582 N TRP A 41 1.242 2.007 -1.451 1.00 0.00 N ATOM 583 CA TRP A 41 2.240 1.085 -1.952 1.00 0.00 C ATOM 584 C TRP A 41 2.276 -0.178 -1.108 1.00 0.00 C ATOM 585 O TRP A 41 2.606 -0.144 0.085 1.00 0.00 O ATOM 586 CB TRP A 41 3.618 1.747 -1.987 1.00 0.00 C ATOM 587 CG TRP A 41 3.678 2.918 -2.918 1.00 0.00 C ATOM 588 CD1 TRP A 41 3.748 4.238 -2.580 1.00 0.00 C ATOM 589 CD2 TRP A 41 3.647 2.870 -4.348 1.00 0.00 C ATOM 590 NE1 TRP A 41 3.774 5.014 -3.714 1.00 0.00 N ATOM 591 CE2 TRP A 41 3.712 4.197 -4.812 1.00 0.00 C ATOM 592 CE3 TRP A 41 3.574 1.834 -5.283 1.00 0.00 C ATOM 593 CZ2 TRP A 41 3.704 4.513 -6.166 1.00 0.00 C ATOM 594 CZ3 TRP A 41 3.567 2.151 -6.627 1.00 0.00 C ATOM 595 CH2 TRP A 41 3.632 3.480 -7.057 1.00 0.00 C ATOM 0 H TRP A 41 1.538 2.550 -0.640 1.00 0.00 H new ATOM 0 HA TRP A 41 1.967 0.809 -2.970 1.00 0.00 H new ATOM 0 HB2 TRP A 41 3.884 2.074 -0.982 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.362 1.010 -2.290 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.779 4.617 -1.569 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.830 6.032 -3.735 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.524 0.805 -4.960 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.753 5.538 -6.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.510 1.359 -7.359 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.625 3.694 -8.116 1.00 0.00 H new ATOM 606 N CYS A 42 1.932 -1.287 -1.736 1.00 0.00 N ATOM 607 CA CYS A 42 1.914 -2.577 -1.074 1.00 0.00 C ATOM 608 C CYS A 42 3.127 -3.407 -1.491 1.00 0.00 C ATOM 609 O CYS A 42 3.386 -3.582 -2.680 1.00 0.00 O ATOM 610 CB CYS A 42 0.617 -3.320 -1.421 1.00 0.00 C ATOM 611 SG CYS A 42 -0.865 -2.719 -0.542 1.00 0.00 S ATOM 0 H CYS A 42 1.658 -1.318 -2.718 1.00 0.00 H new ATOM 0 HA CYS A 42 1.958 -2.422 0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.444 -3.239 -2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.750 -4.379 -1.199 1.00 0.00 H new ATOM 616 N GLU A 43 3.863 -3.928 -0.520 1.00 0.00 N ATOM 617 CA GLU A 43 5.030 -4.749 -0.817 1.00 0.00 C ATOM 618 C GLU A 43 4.583 -6.164 -1.159 1.00 0.00 C ATOM 619 O GLU A 43 3.894 -6.809 -0.367 1.00 0.00 O ATOM 620 CB GLU A 43 5.990 -4.778 0.370 1.00 0.00 C ATOM 621 CG GLU A 43 6.593 -3.425 0.703 1.00 0.00 C ATOM 622 CD GLU A 43 7.393 -3.454 1.985 1.00 0.00 C ATOM 623 OE1 GLU A 43 8.246 -4.354 2.140 1.00 0.00 O ATOM 624 OE2 GLU A 43 7.180 -2.577 2.843 1.00 0.00 O ATOM 0 H GLU A 43 3.676 -3.799 0.474 1.00 0.00 H new ATOM 0 HA GLU A 43 5.554 -4.316 -1.669 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.460 -5.155 1.245 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.795 -5.482 0.157 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.236 -3.104 -0.117 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.796 -2.686 0.791 1.00 0.00 H new ATOM 631 N THR A 44 4.964 -6.632 -2.335 1.00 0.00 N ATOM 632 CA THR A 44 4.591 -7.961 -2.785 1.00 0.00 C ATOM 633 C THR A 44 5.192 -9.046 -1.895 1.00 0.00 C ATOM 634 O THR A 44 4.414 -9.775 -1.244 1.00 0.00 O ATOM 635 CB THR A 44 5.022 -8.175 -4.246 1.00 0.00 C ATOM 636 OG1 THR A 44 6.214 -7.422 -4.516 1.00 0.00 O ATOM 637 CG2 THR A 44 3.921 -7.744 -5.197 1.00 0.00 C ATOM 638 OXT THR A 44 6.439 -9.158 -1.846 1.00 0.00 O ATOM 0 H THR A 44 5.535 -6.108 -2.998 1.00 0.00 H new ATOM 0 HA THR A 44 3.506 -8.037 -2.719 1.00 0.00 H new ATOM 0 HB THR A 44 5.219 -9.236 -4.397 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.486 -7.563 -5.447 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.245 -7.903 -6.225 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.023 -8.332 -5.005 1.00 0.00 H new ATOM 0 HG23 THR A 44 3.702 -6.687 -5.045 1.00 0.00 H new