USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 288 hydrogens (20 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 13 ABA HN2 : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 13 ABA H : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 33 ABA HN2 : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD NoAdj-H: A 33 ABA H : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD Set 1.1: A 23 THR OG1 : rot 100:sc= 0.404 USER MOD Set 1.2: A 37 SER OG : rot -170:sc= 0 USER MOD Set 2.1: A 8 THR OG1 : rot -62:sc= 0.108 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0121 (180deg=-0.0121) USER MOD Single : A 3 THR OG1 : rot 7:sc= -0.0326 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.028) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 21 HIS : no HD1:sc=-0.00121 X(o=-0.0012,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -135:sc= 0.191 (180deg=-0.306) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.283 K(o=-0.28,f=-2!) USER MOD Single : A 31 LYS NZ :NH3+ -153:sc= -0.0134 (180deg=-0.941) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -1.411 -9.167 -4.728 1.00 0.00 N HETATM 2 CA PCA A 1 -2.466 -8.270 -4.356 1.00 0.00 C HETATM 3 CB PCA A 1 -3.085 -8.930 -3.101 1.00 0.00 C HETATM 4 CG PCA A 1 -2.733 -10.424 -3.224 1.00 0.00 C HETATM 5 CD PCA A 1 -1.514 -10.357 -4.094 1.00 0.00 C HETATM 6 OE PCA A 1 -0.710 -11.281 -4.205 1.00 0.00 O HETATM 7 C PCA A 1 -1.921 -6.889 -4.104 1.00 0.00 C HETATM 8 O PCA A 1 -2.416 -6.164 -3.245 1.00 0.00 O HETATM 0 H2 PCA A 1 -1.805 -10.114 -4.898 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.218 -8.124 -5.131 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -2.675 -8.502 -2.186 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -4.164 -8.780 -3.067 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.525 -10.880 -2.256 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -3.536 -11.001 -3.682 1.00 0.00 H new ATOM 15 N PHE A 2 -0.859 -6.507 -4.866 1.00 0.00 N ATOM 16 CA PHE A 2 -0.036 -5.325 -4.665 1.00 0.00 C ATOM 17 C PHE A 2 -0.485 -4.229 -5.606 1.00 0.00 C ATOM 18 O PHE A 2 -1.167 -4.487 -6.597 1.00 0.00 O ATOM 19 CB PHE A 2 1.475 -5.618 -4.922 1.00 0.00 C ATOM 20 CG PHE A 2 1.905 -6.849 -4.167 1.00 0.00 C ATOM 21 CD1 PHE A 2 2.056 -6.821 -2.770 1.00 0.00 C ATOM 22 CD2 PHE A 2 2.134 -8.058 -4.849 1.00 0.00 C ATOM 23 CE1 PHE A 2 2.419 -7.979 -2.070 1.00 0.00 C ATOM 24 CE2 PHE A 2 2.497 -9.215 -4.152 1.00 0.00 C ATOM 25 CZ PHE A 2 2.638 -9.177 -2.760 1.00 0.00 C ATOM 0 H PHE A 2 -0.556 -7.055 -5.671 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.154 -5.015 -3.627 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.649 -5.758 -5.989 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.076 -4.764 -4.611 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.891 -5.899 -2.232 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.028 -8.093 -5.923 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.530 -7.947 -0.996 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.668 -10.137 -4.688 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.915 -10.070 -2.220 1.00 0.00 H new ATOM 35 N THR A 3 -0.073 -2.964 -5.306 1.00 0.00 N ATOM 36 CA THR A 3 -0.313 -1.777 -6.110 1.00 0.00 C ATOM 37 C THR A 3 0.996 -1.416 -6.808 1.00 0.00 C ATOM 38 O THR A 3 2.004 -2.108 -6.659 1.00 0.00 O ATOM 39 CB THR A 3 -0.888 -0.617 -5.279 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.006 -0.198 -4.250 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.195 -1.065 -4.598 1.00 0.00 C ATOM 0 H THR A 3 0.455 -2.758 -4.458 1.00 0.00 H new ATOM 0 HA THR A 3 -1.077 -1.982 -6.860 1.00 0.00 H new ATOM 0 HB THR A 3 -1.050 0.210 -5.971 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.850 -0.666 -4.342 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.600 -0.241 -4.010 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.919 -1.359 -5.358 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.992 -1.913 -3.943 1.00 0.00 H new ATOM 49 N ASN A 4 0.995 -0.301 -7.580 1.00 0.00 N ATOM 50 CA ASN A 4 2.143 0.185 -8.309 1.00 0.00 C ATOM 51 C ASN A 4 2.019 1.691 -8.366 1.00 0.00 C ATOM 52 O ASN A 4 2.193 2.308 -9.415 1.00 0.00 O ATOM 53 CB ASN A 4 2.306 -0.475 -9.719 1.00 0.00 C ATOM 54 CG ASN A 4 0.983 -0.654 -10.495 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.330 -1.696 -10.369 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.605 0.373 -11.316 1.00 0.00 N ATOM 0 H ASN A 4 0.167 0.282 -7.701 1.00 0.00 H new ATOM 0 HA ASN A 4 3.061 -0.097 -7.794 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.984 0.135 -10.316 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.777 -1.450 -9.598 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.254 0.300 -11.862 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.182 1.212 -11.382 1.00 0.00 H new ATOM 63 N VAL A 5 1.761 2.324 -7.180 1.00 0.00 N ATOM 64 CA VAL A 5 1.793 3.769 -6.946 1.00 0.00 C ATOM 65 C VAL A 5 3.185 4.103 -6.428 1.00 0.00 C ATOM 66 O VAL A 5 4.021 3.215 -6.332 1.00 0.00 O ATOM 67 CB VAL A 5 0.709 4.246 -5.965 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.246 5.671 -6.345 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.476 3.258 -5.988 1.00 0.00 C ATOM 0 H VAL A 5 1.517 1.802 -6.338 1.00 0.00 H new ATOM 0 HA VAL A 5 1.579 4.290 -7.879 1.00 0.00 H new ATOM 0 HB VAL A 5 1.117 4.278 -4.955 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.522 6.003 -5.646 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.095 6.353 -6.302 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.162 5.664 -7.356 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.245 3.596 -5.293 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.892 3.212 -6.994 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.130 2.268 -5.693 1.00 0.00 H new ATOM 79 N SER A 6 3.471 5.377 -6.059 1.00 0.00 N ATOM 80 CA SER A 6 4.702 5.785 -5.396 1.00 0.00 C ATOM 81 C SER A 6 4.354 6.163 -3.980 1.00 0.00 C ATOM 82 O SER A 6 3.373 6.868 -3.745 1.00 0.00 O ATOM 83 CB SER A 6 5.470 6.924 -6.126 1.00 0.00 C ATOM 84 OG SER A 6 4.613 7.968 -6.581 1.00 0.00 O ATOM 0 H SER A 6 2.830 6.153 -6.224 1.00 0.00 H new ATOM 0 HA SER A 6 5.397 4.946 -5.415 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.217 7.342 -5.451 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.008 6.505 -6.977 1.00 0.00 H new ATOM 0 HG SER A 6 5.146 8.657 -7.030 1.00 0.00 H new ATOM 90 N CYS A 7 5.175 5.686 -2.998 1.00 0.00 N ATOM 91 CA CYS A 7 4.958 5.965 -1.576 1.00 0.00 C ATOM 92 C CYS A 7 5.916 7.031 -1.086 1.00 0.00 C ATOM 93 O CYS A 7 6.861 7.405 -1.779 1.00 0.00 O ATOM 94 CB CYS A 7 4.978 4.690 -0.663 1.00 0.00 C ATOM 95 SG CYS A 7 6.595 4.047 -0.060 1.00 0.00 S ATOM 0 H CYS A 7 5.993 5.105 -3.184 1.00 0.00 H new ATOM 0 HA CYS A 7 3.941 6.349 -1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.362 4.902 0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.488 3.885 -1.211 1.00 0.00 H new ATOM 100 N THR A 8 5.696 7.492 0.175 1.00 0.00 N ATOM 101 CA THR A 8 6.635 8.274 0.958 1.00 0.00 C ATOM 102 C THR A 8 6.784 7.533 2.272 1.00 0.00 C ATOM 103 O THR A 8 7.897 7.183 2.664 1.00 0.00 O ATOM 104 CB THR A 8 6.270 9.756 1.151 1.00 0.00 C ATOM 105 OG1 THR A 8 4.926 9.955 1.582 1.00 0.00 O ATOM 106 CG2 THR A 8 6.477 10.503 -0.184 1.00 0.00 C ATOM 0 H THR A 8 4.824 7.312 0.673 1.00 0.00 H new ATOM 0 HA THR A 8 7.577 8.351 0.415 1.00 0.00 H new ATOM 0 HB THR A 8 6.921 10.143 1.935 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.310 9.609 0.903 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.220 11.555 -0.056 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.520 10.419 -0.490 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.837 10.064 -0.950 1.00 0.00 H new ATOM 114 N THR A 9 5.646 7.289 2.982 1.00 0.00 N ATOM 115 CA THR A 9 5.606 6.656 4.290 1.00 0.00 C ATOM 116 C THR A 9 4.617 5.505 4.251 1.00 0.00 C ATOM 117 O THR A 9 3.718 5.452 3.414 1.00 0.00 O ATOM 118 CB THR A 9 5.256 7.631 5.429 1.00 0.00 C ATOM 119 OG1 THR A 9 4.130 8.455 5.127 1.00 0.00 O ATOM 120 CG2 THR A 9 6.478 8.531 5.720 1.00 0.00 C ATOM 0 H THR A 9 4.721 7.541 2.634 1.00 0.00 H new ATOM 0 HA THR A 9 6.609 6.290 4.509 1.00 0.00 H new ATOM 0 HB THR A 9 4.994 7.030 6.300 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.950 9.053 5.882 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.236 9.224 6.526 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.324 7.911 6.016 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.737 9.094 4.823 1.00 0.00 H new ATOM 128 N SER A 10 4.781 4.570 5.231 1.00 0.00 N ATOM 129 CA SER A 10 3.873 3.509 5.637 1.00 0.00 C ATOM 130 C SER A 10 2.966 4.070 6.728 1.00 0.00 C ATOM 131 O SER A 10 3.221 3.901 7.918 1.00 0.00 O ATOM 132 CB SER A 10 4.678 2.248 6.093 1.00 0.00 C ATOM 133 OG SER A 10 3.892 1.222 6.690 1.00 0.00 O ATOM 0 H SER A 10 5.633 4.557 5.792 1.00 0.00 H new ATOM 0 HA SER A 10 3.251 3.177 4.806 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.196 1.833 5.229 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.443 2.560 6.804 1.00 0.00 H new ATOM 0 HG SER A 10 4.470 0.473 6.944 1.00 0.00 H new ATOM 139 N LYS A 11 1.895 4.763 6.278 1.00 0.00 N ATOM 140 CA LYS A 11 0.933 5.485 7.077 1.00 0.00 C ATOM 141 C LYS A 11 -0.022 6.060 6.065 1.00 0.00 C ATOM 142 O LYS A 11 -1.239 5.986 6.227 1.00 0.00 O ATOM 143 CB LYS A 11 1.550 6.617 7.957 1.00 0.00 C ATOM 144 CG LYS A 11 0.541 7.530 8.677 1.00 0.00 C ATOM 145 CD LYS A 11 1.201 8.443 9.723 1.00 0.00 C ATOM 146 CE LYS A 11 0.285 9.580 10.198 1.00 0.00 C ATOM 147 NZ LYS A 11 -0.988 9.058 10.744 1.00 0.00 N ATOM 0 H LYS A 11 1.685 4.824 5.282 1.00 0.00 H new ATOM 0 HA LYS A 11 0.465 4.820 7.802 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.195 6.158 8.706 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.186 7.237 7.325 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.024 8.145 7.940 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.215 6.914 9.165 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.500 7.843 10.582 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.110 8.870 9.301 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.797 10.166 10.961 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.077 10.253 9.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.524 9.836 11.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.549 8.637 9.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.786 8.333 11.462 1.00 0.00 H new ATOM 161 N GLU A 12 0.550 6.656 4.976 1.00 0.00 N ATOM 162 CA GLU A 12 -0.074 7.404 3.905 1.00 0.00 C ATOM 163 C GLU A 12 -0.907 6.586 2.934 1.00 0.00 C ATOM 164 O GLU A 12 -1.948 7.034 2.455 1.00 0.00 O ATOM 165 CB GLU A 12 1.048 8.120 3.099 1.00 0.00 C ATOM 166 CG GLU A 12 0.580 9.440 2.480 1.00 0.00 C ATOM 167 CD GLU A 12 1.687 10.062 1.637 1.00 0.00 C ATOM 168 OE1 GLU A 12 2.113 9.412 0.645 1.00 0.00 O ATOM 169 OE2 GLU A 12 2.117 11.199 1.968 1.00 0.00 O ATOM 0 H GLU A 12 1.559 6.603 4.839 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.770 8.091 4.387 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.896 8.312 3.756 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.401 7.458 2.309 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.300 9.265 1.862 1.00 0.00 H new ATOM 0 HG3 GLU A 12 0.284 10.132 3.268 1.00 0.00 H new HETATM 176 N ABA A 13 -0.407 5.366 2.607 1.00 0.00 N HETATM 177 CA ABA A 13 -0.867 4.527 1.516 1.00 0.00 C HETATM 178 C ABA A 13 -1.663 3.328 1.998 1.00 0.00 C HETATM 179 O ABA A 13 -1.643 2.254 1.398 1.00 0.00 O HETATM 180 CB ABA A 13 0.337 4.140 0.623 1.00 0.00 C HETATM 181 CG ABA A 13 1.460 3.325 1.290 1.00 0.00 C HETATM 0 HG3 ABA A 13 1.055 2.384 1.663 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.879 3.894 2.120 1.00 0.00 H new HETATM 0 HG1 ABA A 13 2.243 3.119 0.560 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.773 5.056 0.224 1.00 0.00 H new HETATM 0 HB2 ABA A 13 -0.039 3.569 -0.226 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.570 5.097 0.908 1.00 0.00 H new ATOM 189 N TRP A 14 -2.425 3.526 3.109 1.00 0.00 N ATOM 190 CA TRP A 14 -3.332 2.586 3.753 1.00 0.00 C ATOM 191 C TRP A 14 -4.754 2.663 3.205 1.00 0.00 C ATOM 192 O TRP A 14 -5.488 1.678 3.269 1.00 0.00 O ATOM 193 CB TRP A 14 -3.355 2.784 5.301 1.00 0.00 C ATOM 194 CG TRP A 14 -2.105 2.267 5.996 1.00 0.00 C ATOM 195 CD1 TRP A 14 -0.794 2.410 5.635 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.115 1.362 7.115 1.00 0.00 C ATOM 197 NE1 TRP A 14 0.007 1.612 6.407 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.781 0.941 7.315 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.147 0.868 7.908 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.465 -0.010 8.281 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -2.832 -0.096 8.875 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.511 -0.535 9.050 1.00 0.00 C ATOM 0 H TRP A 14 -2.406 4.420 3.600 1.00 0.00 H new ATOM 0 HA TRP A 14 -2.942 1.594 3.523 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.472 3.845 5.522 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.227 2.275 5.712 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.440 3.062 4.850 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.020 1.528 6.323 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.161 1.218 7.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.554 -0.333 8.433 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.616 -0.506 9.494 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.297 -1.291 9.791 1.00 0.00 H new ATOM 213 N SER A 15 -5.169 3.842 2.638 1.00 0.00 N ATOM 214 CA SER A 15 -6.435 4.094 1.965 1.00 0.00 C ATOM 215 C SER A 15 -6.335 3.800 0.475 1.00 0.00 C ATOM 216 O SER A 15 -7.284 4.027 -0.267 1.00 0.00 O ATOM 217 CB SER A 15 -6.955 5.538 2.243 1.00 0.00 C ATOM 218 OG SER A 15 -6.006 6.550 1.913 1.00 0.00 O ATOM 0 H SER A 15 -4.576 4.672 2.654 1.00 0.00 H new ATOM 0 HA SER A 15 -7.173 3.408 2.380 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.868 5.705 1.671 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.218 5.626 3.297 1.00 0.00 H new ATOM 0 HG SER A 15 -6.387 7.432 2.106 1.00 0.00 H new ATOM 224 N VAL A 16 -5.155 3.288 0.019 1.00 0.00 N ATOM 225 CA VAL A 16 -4.853 2.819 -1.328 1.00 0.00 C ATOM 226 C VAL A 16 -5.065 1.319 -1.382 1.00 0.00 C ATOM 227 O VAL A 16 -5.478 0.803 -2.414 1.00 0.00 O ATOM 228 CB VAL A 16 -3.438 3.225 -1.761 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.141 2.796 -3.213 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.299 4.759 -1.609 1.00 0.00 C ATOM 0 H VAL A 16 -4.350 3.194 0.639 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.529 3.293 -2.040 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.713 2.717 -1.126 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.130 3.101 -3.483 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.228 1.713 -3.297 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.855 3.271 -3.886 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.298 5.066 -1.913 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.037 5.255 -2.239 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.464 5.038 -0.568 1.00 0.00 H new ATOM 240 N CYS A 17 -4.845 0.587 -0.250 1.00 0.00 N ATOM 241 CA CYS A 17 -5.257 -0.799 -0.036 1.00 0.00 C ATOM 242 C CYS A 17 -6.764 -1.011 0.137 1.00 0.00 C ATOM 243 O CYS A 17 -7.252 -2.125 -0.046 1.00 0.00 O ATOM 244 CB CYS A 17 -4.544 -1.396 1.208 1.00 0.00 C ATOM 245 SG CYS A 17 -2.889 -2.006 0.803 1.00 0.00 S ATOM 0 H CYS A 17 -4.357 0.977 0.556 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.966 -1.308 -0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.471 -0.636 1.986 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.143 -2.211 1.614 1.00 0.00 H new ATOM 250 N GLN A 18 -7.526 0.063 0.490 1.00 0.00 N ATOM 251 CA GLN A 18 -8.961 0.080 0.692 1.00 0.00 C ATOM 252 C GLN A 18 -9.717 0.338 -0.604 1.00 0.00 C ATOM 253 O GLN A 18 -10.756 -0.272 -0.857 1.00 0.00 O ATOM 254 CB GLN A 18 -9.336 1.178 1.719 1.00 0.00 C ATOM 255 CG GLN A 18 -10.732 0.973 2.326 1.00 0.00 C ATOM 256 CD GLN A 18 -11.327 2.321 2.755 1.00 0.00 C ATOM 257 OE1 GLN A 18 -11.646 3.154 1.895 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.484 2.532 4.097 1.00 0.00 N ATOM 0 H GLN A 18 -7.108 0.981 0.644 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.247 -0.904 1.064 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.595 1.190 2.519 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.296 2.153 1.233 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.386 0.494 1.598 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.668 0.305 3.185 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.204 1.812 4.763 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.881 3.410 4.432 1.00 0.00 H new ATOM 267 N ARG A 19 -9.192 1.276 -1.447 1.00 0.00 N ATOM 268 CA ARG A 19 -9.780 1.778 -2.689 1.00 0.00 C ATOM 269 C ARG A 19 -9.567 0.856 -3.879 1.00 0.00 C ATOM 270 O ARG A 19 -10.298 0.932 -4.865 1.00 0.00 O ATOM 271 CB ARG A 19 -9.212 3.184 -3.044 1.00 0.00 C ATOM 272 CG ARG A 19 -9.745 4.311 -2.136 1.00 0.00 C ATOM 273 CD ARG A 19 -11.200 4.723 -2.416 1.00 0.00 C ATOM 274 NE ARG A 19 -11.321 5.274 -3.816 1.00 0.00 N ATOM 275 CZ ARG A 19 -11.110 6.588 -4.149 1.00 0.00 C ATOM 276 NH1 ARG A 19 -10.840 7.523 -3.193 1.00 0.00 N ATOM 277 NH2 ARG A 19 -11.167 6.960 -5.462 1.00 0.00 N ATOM 0 H ARG A 19 -8.293 1.717 -1.250 1.00 0.00 H new ATOM 0 HA ARG A 19 -10.852 1.833 -2.498 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.125 3.156 -2.974 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.459 3.416 -4.080 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.665 3.991 -1.097 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.105 5.186 -2.251 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.859 3.863 -2.297 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.520 5.473 -1.692 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.576 4.628 -4.563 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.792 7.250 -2.211 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.686 8.495 -3.460 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.365 6.264 -6.181 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.012 7.934 -5.723 1.00 0.00 H new ATOM 291 N LEU A 20 -8.553 -0.047 -3.785 1.00 0.00 N ATOM 292 CA LEU A 20 -8.192 -1.078 -4.745 1.00 0.00 C ATOM 293 C LEU A 20 -8.943 -2.345 -4.421 1.00 0.00 C ATOM 294 O LEU A 20 -9.785 -2.800 -5.194 1.00 0.00 O ATOM 295 CB LEU A 20 -6.666 -1.339 -4.704 1.00 0.00 C ATOM 296 CG LEU A 20 -5.864 -0.617 -5.812 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.068 -1.264 -7.197 1.00 0.00 C ATOM 298 CD2 LEU A 20 -6.060 0.913 -5.857 1.00 0.00 C ATOM 0 H LEU A 20 -7.936 -0.058 -2.973 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.458 -0.744 -5.748 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.282 -1.027 -3.733 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.491 -2.412 -4.786 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.821 -0.758 -5.529 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.485 -0.722 -7.941 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.740 -2.303 -7.165 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.124 -1.225 -7.465 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.460 1.333 -6.664 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.112 1.140 -6.031 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.747 1.348 -4.908 1.00 0.00 H new ATOM 310 N HIS A 21 -8.624 -2.933 -3.237 1.00 0.00 N ATOM 311 CA HIS A 21 -9.184 -4.164 -2.726 1.00 0.00 C ATOM 312 C HIS A 21 -10.248 -3.817 -1.707 1.00 0.00 C ATOM 313 O HIS A 21 -11.283 -3.254 -2.060 1.00 0.00 O ATOM 314 CB HIS A 21 -8.066 -5.067 -2.141 1.00 0.00 C ATOM 315 CG HIS A 21 -7.027 -5.377 -3.182 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.206 -6.272 -4.215 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.809 -4.809 -3.390 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.090 -6.206 -4.985 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.217 -5.330 -4.526 1.00 0.00 N ATOM 0 H HIS A 21 -7.937 -2.525 -2.603 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.650 -4.738 -3.527 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.598 -4.569 -1.292 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.500 -5.994 -1.767 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.366 -4.056 -2.756 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.935 -6.802 -5.872 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.308 -5.090 -4.921 1.00 0.00 H new ATOM 327 N ASN A 22 -10.003 -4.162 -0.424 1.00 0.00 N ATOM 328 CA ASN A 22 -10.964 -4.032 0.655 1.00 0.00 C ATOM 329 C ASN A 22 -10.265 -4.427 1.933 1.00 0.00 C ATOM 330 O ASN A 22 -10.718 -5.322 2.644 1.00 0.00 O ATOM 331 CB ASN A 22 -12.317 -4.822 0.462 1.00 0.00 C ATOM 332 CG ASN A 22 -12.179 -6.283 -0.028 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.053 -6.530 -1.233 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.244 -7.260 0.926 1.00 0.00 N ATOM 0 H ASN A 22 -9.108 -4.545 -0.120 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.292 -2.993 0.678 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.852 -4.826 1.412 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.936 -4.277 -0.250 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.188 -8.242 0.655 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.348 -7.007 1.909 1.00 0.00 H new ATOM 341 N THR A 23 -9.132 -3.755 2.273 1.00 0.00 N ATOM 342 CA THR A 23 -8.364 -4.067 3.463 1.00 0.00 C ATOM 343 C THR A 23 -7.807 -2.764 3.997 1.00 0.00 C ATOM 344 O THR A 23 -8.161 -1.688 3.520 1.00 0.00 O ATOM 345 CB THR A 23 -7.356 -5.206 3.235 1.00 0.00 C ATOM 346 OG1 THR A 23 -7.021 -5.869 4.448 1.00 0.00 O ATOM 347 CG2 THR A 23 -6.070 -4.779 2.500 1.00 0.00 C ATOM 0 H THR A 23 -8.745 -2.990 1.720 1.00 0.00 H new ATOM 0 HA THR A 23 -8.991 -4.493 4.246 1.00 0.00 H new ATOM 0 HB THR A 23 -7.877 -5.900 2.575 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.534 -6.701 4.519 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.415 -5.642 2.381 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.327 -4.381 1.519 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.557 -4.012 3.080 1.00 0.00 H new ATOM 355 N SER A 24 -6.929 -2.847 5.031 1.00 0.00 N ATOM 356 CA SER A 24 -6.384 -1.723 5.759 1.00 0.00 C ATOM 357 C SER A 24 -4.890 -1.908 5.851 1.00 0.00 C ATOM 358 O SER A 24 -4.155 -0.926 5.818 1.00 0.00 O ATOM 359 CB SER A 24 -7.036 -1.515 7.162 1.00 0.00 C ATOM 360 OG SER A 24 -7.014 -2.682 7.982 1.00 0.00 O ATOM 0 H SER A 24 -6.583 -3.742 5.376 1.00 0.00 H new ATOM 0 HA SER A 24 -6.618 -0.808 5.215 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.516 -0.708 7.679 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.069 -1.194 7.029 1.00 0.00 H new ATOM 0 HG SER A 24 -7.435 -2.484 8.845 1.00 0.00 H new ATOM 366 N ARG A 25 -4.398 -3.185 5.939 1.00 0.00 N ATOM 367 CA ARG A 25 -3.021 -3.539 6.248 1.00 0.00 C ATOM 368 C ARG A 25 -2.295 -3.742 4.944 1.00 0.00 C ATOM 369 O ARG A 25 -2.709 -4.491 4.061 1.00 0.00 O ATOM 370 CB ARG A 25 -2.796 -4.760 7.192 1.00 0.00 C ATOM 371 CG ARG A 25 -3.549 -6.055 6.848 1.00 0.00 C ATOM 372 CD ARG A 25 -4.987 -6.051 7.376 1.00 0.00 C ATOM 373 NE ARG A 25 -5.738 -7.193 6.747 1.00 0.00 N ATOM 374 CZ ARG A 25 -6.021 -8.384 7.362 1.00 0.00 C ATOM 375 NH1 ARG A 25 -5.593 -8.646 8.630 1.00 0.00 N ATOM 376 NH2 ARG A 25 -6.748 -9.324 6.686 1.00 0.00 N ATOM 0 H ARG A 25 -4.988 -4.003 5.788 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.626 -2.707 6.831 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.729 -4.983 7.210 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.076 -4.463 8.203 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.562 -6.188 5.766 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.013 -6.906 7.267 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.991 -6.149 8.462 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.473 -5.104 7.140 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.062 -7.071 5.787 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.051 -7.948 9.140 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.815 -9.540 9.069 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.071 -9.134 5.738 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.967 -10.216 7.130 1.00 0.00 H new ATOM 390 N GLY A 26 -1.207 -2.960 4.818 1.00 0.00 N ATOM 391 CA GLY A 26 -0.519 -2.715 3.584 1.00 0.00 C ATOM 392 C GLY A 26 0.275 -1.480 3.798 1.00 0.00 C ATOM 393 O GLY A 26 -0.234 -0.477 4.292 1.00 0.00 O ATOM 0 H GLY A 26 -0.787 -2.476 5.611 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.126 -3.554 3.324 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.224 -2.588 2.762 1.00 0.00 H new ATOM 397 N LYS A 27 1.575 -1.556 3.434 1.00 0.00 N ATOM 398 CA LYS A 27 2.625 -0.632 3.766 1.00 0.00 C ATOM 399 C LYS A 27 3.218 -0.262 2.435 1.00 0.00 C ATOM 400 O LYS A 27 2.500 -0.126 1.446 1.00 0.00 O ATOM 401 CB LYS A 27 3.678 -1.320 4.684 1.00 0.00 C ATOM 402 CG LYS A 27 3.082 -1.872 5.993 1.00 0.00 C ATOM 403 CD LYS A 27 4.134 -2.530 6.900 1.00 0.00 C ATOM 404 CE LYS A 27 4.395 -4.017 6.614 1.00 0.00 C ATOM 405 NZ LYS A 27 3.181 -4.835 6.851 1.00 0.00 N ATOM 0 H LYS A 27 1.917 -2.327 2.861 1.00 0.00 H new ATOM 0 HA LYS A 27 2.271 0.241 4.314 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.149 -2.136 4.136 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.463 -0.603 4.925 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.598 -1.060 6.536 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.308 -2.602 5.754 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.073 -1.985 6.798 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.815 -2.425 7.937 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.721 -4.139 5.581 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.206 -4.374 7.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.437 -5.690 7.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.490 -4.281 7.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.763 -5.108 5.939 1.00 0.00 H new ATOM 419 N CYS A 28 4.562 -0.112 2.380 1.00 0.00 N ATOM 420 CA CYS A 28 5.281 0.098 1.149 1.00 0.00 C ATOM 421 C CYS A 28 6.678 -0.387 1.377 1.00 0.00 C ATOM 422 O CYS A 28 7.019 -0.851 2.465 1.00 0.00 O ATOM 423 CB CYS A 28 5.180 1.572 0.637 1.00 0.00 C ATOM 424 SG CYS A 28 6.027 2.911 1.528 1.00 0.00 S ATOM 0 H CYS A 28 5.161 -0.137 3.205 1.00 0.00 H new ATOM 0 HA CYS A 28 4.836 -0.470 0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.548 1.583 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.121 1.829 0.599 1.00 0.00 H new ATOM 429 N MET A 29 7.534 -0.274 0.324 1.00 0.00 N ATOM 430 CA MET A 29 8.936 -0.638 0.325 1.00 0.00 C ATOM 431 C MET A 29 9.729 0.636 0.534 1.00 0.00 C ATOM 432 O MET A 29 9.479 1.377 1.485 1.00 0.00 O ATOM 433 CB MET A 29 9.313 -1.415 -0.966 1.00 0.00 C ATOM 434 CG MET A 29 10.552 -2.317 -0.807 1.00 0.00 C ATOM 435 SD MET A 29 11.140 -3.040 -2.368 1.00 0.00 S ATOM 436 CE MET A 29 12.334 -4.163 -1.588 1.00 0.00 C ATOM 0 H MET A 29 7.229 0.092 -0.578 1.00 0.00 H new ATOM 0 HA MET A 29 9.171 -1.329 1.135 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.465 -2.028 -1.271 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.495 -0.701 -1.769 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.358 -1.735 -0.361 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.317 -3.122 -0.111 1.00 0.00 H new ATOM 0 HE1 MET A 29 12.846 -4.741 -2.357 1.00 0.00 H new ATOM 0 HE2 MET A 29 13.064 -3.583 -1.024 1.00 0.00 H new ATOM 0 HE3 MET A 29 11.810 -4.840 -0.914 1.00 0.00 H new ATOM 446 N ASN A 30 10.693 0.935 -0.370 1.00 0.00 N ATOM 447 CA ASN A 30 11.480 2.155 -0.406 1.00 0.00 C ATOM 448 C ASN A 30 10.795 3.289 -1.155 1.00 0.00 C ATOM 449 O ASN A 30 10.889 4.444 -0.742 1.00 0.00 O ATOM 450 CB ASN A 30 12.945 1.904 -0.897 1.00 0.00 C ATOM 451 CG ASN A 30 13.031 0.966 -2.121 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.692 1.344 -3.248 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.512 -0.292 -1.877 1.00 0.00 N ATOM 0 H ASN A 30 10.941 0.291 -1.121 1.00 0.00 H new ATOM 0 HA ASN A 30 11.554 2.493 0.628 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.405 2.860 -1.148 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.526 1.476 -0.080 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.603 -0.961 -2.642 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.780 -0.561 -0.930 1.00 0.00 H new ATOM 460 N LYS A 31 10.118 2.972 -2.286 1.00 0.00 N ATOM 461 CA LYS A 31 9.669 3.945 -3.263 1.00 0.00 C ATOM 462 C LYS A 31 8.268 3.700 -3.785 1.00 0.00 C ATOM 463 O LYS A 31 7.774 4.564 -4.505 1.00 0.00 O ATOM 464 CB LYS A 31 10.622 3.990 -4.492 1.00 0.00 C ATOM 465 CG LYS A 31 12.029 4.549 -4.190 1.00 0.00 C ATOM 466 CD LYS A 31 13.039 4.466 -5.352 1.00 0.00 C ATOM 467 CE LYS A 31 12.937 5.580 -6.408 1.00 0.00 C ATOM 468 NZ LYS A 31 11.737 5.447 -7.266 1.00 0.00 N ATOM 0 H LYS A 31 9.874 2.013 -2.532 1.00 0.00 H new ATOM 0 HA LYS A 31 9.672 4.891 -2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.724 2.982 -4.894 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.162 4.599 -5.270 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.930 5.593 -3.891 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.439 4.011 -3.336 1.00 0.00 H new ATOM 0 HD2 LYS A 31 14.046 4.478 -4.935 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.912 3.505 -5.851 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.915 6.548 -5.908 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.829 5.565 -7.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.922 5.885 -8.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.514 4.440 -7.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.931 5.923 -6.812 1.00 0.00 H new ATOM 482 N LYS A 32 7.601 2.537 -3.526 1.00 0.00 N ATOM 483 CA LYS A 32 6.350 2.229 -4.201 1.00 0.00 C ATOM 484 C LYS A 32 5.474 1.496 -3.249 1.00 0.00 C ATOM 485 O LYS A 32 5.969 0.716 -2.437 1.00 0.00 O ATOM 486 CB LYS A 32 6.502 1.488 -5.559 1.00 0.00 C ATOM 487 CG LYS A 32 7.004 0.034 -5.555 1.00 0.00 C ATOM 488 CD LYS A 32 5.899 -1.033 -5.407 1.00 0.00 C ATOM 489 CE LYS A 32 5.996 -2.209 -6.389 1.00 0.00 C ATOM 490 NZ LYS A 32 7.226 -3.007 -6.175 1.00 0.00 N ATOM 0 H LYS A 32 7.918 1.826 -2.866 1.00 0.00 H new ATOM 0 HA LYS A 32 5.890 3.174 -4.489 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.530 1.501 -6.053 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.183 2.071 -6.179 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.546 -0.151 -6.483 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.717 -0.087 -4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.927 -1.425 -4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.930 -0.551 -5.536 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.122 -2.851 -6.274 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.982 -1.831 -7.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.254 -3.791 -6.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.061 -2.401 -6.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.228 -3.390 -5.208 1.00 0.00 H new HETATM 504 N ABA A 33 4.126 1.690 -3.380 1.00 0.00 N HETATM 505 CA ABA A 33 3.073 1.207 -2.507 1.00 0.00 C HETATM 506 C ABA A 33 2.822 -0.274 -2.718 1.00 0.00 C HETATM 507 O ABA A 33 2.931 -0.776 -3.835 1.00 0.00 O HETATM 508 CB ABA A 33 1.793 2.040 -2.735 1.00 0.00 C HETATM 509 CG ABA A 33 0.623 1.678 -1.817 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.916 1.829 -0.778 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.350 0.634 -1.970 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.232 2.314 -2.049 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.476 1.918 -3.771 1.00 0.00 H new HETATM 0 HB2 ABA A 33 2.033 3.094 -2.597 1.00 0.00 H new HETATM 0 HA ABA A 33 3.386 1.328 -1.470 1.00 0.00 H new ATOM 517 N ARG A 34 2.495 -0.993 -1.618 1.00 0.00 N ATOM 518 CA ARG A 34 2.287 -2.422 -1.578 1.00 0.00 C ATOM 519 C ARG A 34 1.040 -2.628 -0.766 1.00 0.00 C ATOM 520 O ARG A 34 0.410 -1.678 -0.304 1.00 0.00 O ATOM 521 CB ARG A 34 3.487 -3.181 -0.947 1.00 0.00 C ATOM 522 CG ARG A 34 4.714 -3.229 -1.872 1.00 0.00 C ATOM 523 CD ARG A 34 5.857 -4.070 -1.287 1.00 0.00 C ATOM 524 NE ARG A 34 6.859 -4.332 -2.378 1.00 0.00 N ATOM 525 CZ ARG A 34 7.931 -5.167 -2.217 1.00 0.00 C ATOM 526 NH1 ARG A 34 8.216 -5.720 -1.002 1.00 0.00 N ATOM 527 NH2 ARG A 34 8.724 -5.450 -3.292 1.00 0.00 N ATOM 0 H ARG A 34 2.368 -0.554 -0.706 1.00 0.00 H new ATOM 0 HA ARG A 34 2.192 -2.821 -2.588 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.763 -2.699 -0.009 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.180 -4.198 -0.704 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.421 -3.641 -2.838 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.069 -2.214 -2.053 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.329 -3.544 -0.457 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.472 -5.010 -0.891 1.00 0.00 H new ATOM 0 HE ARG A 34 6.734 -3.867 -3.277 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.626 -5.513 -0.196 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.019 -6.340 -0.900 1.00 0.00 H new ATOM 0 HH21 ARG A 34 8.514 -5.040 -4.202 1.00 0.00 H new ATOM 0 HH22 ARG A 34 9.526 -6.071 -3.185 1.00 0.00 H new ATOM 541 N CYS A 35 0.666 -3.916 -0.574 1.00 0.00 N ATOM 542 CA CYS A 35 -0.445 -4.337 0.233 1.00 0.00 C ATOM 543 C CYS A 35 0.022 -5.631 0.836 1.00 0.00 C ATOM 544 O CYS A 35 0.912 -6.295 0.307 1.00 0.00 O ATOM 545 CB CYS A 35 -1.780 -4.476 -0.548 1.00 0.00 C ATOM 546 SG CYS A 35 -3.215 -3.986 0.450 1.00 0.00 S ATOM 0 H CYS A 35 1.163 -4.697 -1.002 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.700 -3.591 0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.738 -3.861 -1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.902 -5.509 -0.874 1.00 0.00 H new ATOM 551 N TYR A 36 -0.554 -5.988 2.002 1.00 0.00 N ATOM 552 CA TYR A 36 -0.056 -7.044 2.854 1.00 0.00 C ATOM 553 C TYR A 36 -1.266 -7.738 3.419 1.00 0.00 C ATOM 554 O TYR A 36 -1.472 -7.795 4.631 1.00 0.00 O ATOM 555 CB TYR A 36 0.875 -6.455 3.959 1.00 0.00 C ATOM 556 CG TYR A 36 2.282 -6.264 3.433 1.00 0.00 C ATOM 557 CD1 TYR A 36 3.028 -7.351 2.938 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.879 -4.993 3.441 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.329 -7.164 2.450 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.180 -4.801 2.958 1.00 0.00 C ATOM 561 CZ TYR A 36 4.906 -5.888 2.458 1.00 0.00 C ATOM 562 OH TYR A 36 6.219 -5.699 1.974 1.00 0.00 O ATOM 0 H TYR A 36 -1.390 -5.533 2.368 1.00 0.00 H new ATOM 0 HA TYR A 36 0.556 -7.761 2.306 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.478 -5.500 4.304 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.892 -7.123 4.820 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.593 -8.340 2.934 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.326 -4.149 3.826 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.887 -8.006 2.067 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.622 -3.816 2.971 1.00 0.00 H new ATOM 0 HH TYR A 36 6.463 -4.753 2.051 1.00 0.00 H new ATOM 572 N SER A 37 -2.079 -8.307 2.498 1.00 0.00 N ATOM 573 CA SER A 37 -3.227 -9.132 2.784 1.00 0.00 C ATOM 574 C SER A 37 -3.580 -9.776 1.434 1.00 0.00 C ATOM 575 O SER A 37 -3.453 -11.023 1.322 1.00 0.00 O ATOM 576 CB SER A 37 -4.455 -8.353 3.330 1.00 0.00 C ATOM 577 OG SER A 37 -5.547 -9.215 3.625 1.00 0.00 O ATOM 578 OXT SER A 37 -3.970 -9.027 0.499 1.00 0.00 O ATOM 0 H SER A 37 -1.927 -8.185 1.497 1.00 0.00 H new ATOM 0 HA SER A 37 -2.983 -9.844 3.573 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.168 -7.810 4.231 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.768 -7.610 2.596 1.00 0.00 H new ATOM 0 HG SER A 37 -6.345 -8.679 3.813 1.00 0.00 H new TER 584 SER A 37