USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=15 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 1 PCA N :NH3+ -113:sc= 0.216 (180deg=-0.126) USER MOD Set 1.2: A 21 HIS :FLIP no HE2:sc= 0.303 F(o=-0.34,f=0.52) USER MOD Single : A 3 THR OG1 : rot 56:sc= 0.116 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 53:sc= 0.0071 USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000341) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0.021) USER MOD Single : A 23 THR OG1 : rot 134:sc= 0.131 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.0526 K(o=0.053,f=-0.98) USER MOD Single : A 31 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00391) USER MOD Single : A 32 LYS NZ :NH3+ 173:sc=-0.000432 (180deg=-0.0583) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -3.191 -7.644 -5.333 1.00 0.00 N HETATM 2 CA PCA A 1 -2.411 -7.221 -4.206 1.00 0.00 C HETATM 3 CB PCA A 1 -2.047 -8.541 -3.487 1.00 0.00 C HETATM 4 CG PCA A 1 -3.119 -9.549 -3.935 1.00 0.00 C HETATM 5 CD PCA A 1 -3.594 -8.928 -5.215 1.00 0.00 C HETATM 6 OE PCA A 1 -4.268 -9.529 -6.050 1.00 0.00 O HETATM 7 C PCA A 1 -1.207 -6.424 -4.643 1.00 0.00 C HETATM 8 O PCA A 1 -0.232 -6.299 -3.904 1.00 0.00 O HETATM 0 H2 PCA A 1 -4.111 -7.160 -5.319 1.00 0.00 H new HETATM 0 HA PCA A 1 -2.946 -6.544 -3.540 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -1.048 -8.878 -3.764 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -2.052 -8.415 -2.404 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.706 -10.546 -4.091 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -3.921 -9.647 -3.204 1.00 0.00 H new ATOM 15 N PHE A 2 -1.259 -5.889 -5.894 1.00 0.00 N ATOM 16 CA PHE A 2 -0.163 -5.234 -6.574 1.00 0.00 C ATOM 17 C PHE A 2 -0.638 -3.856 -6.964 1.00 0.00 C ATOM 18 O PHE A 2 -1.607 -3.704 -7.708 1.00 0.00 O ATOM 19 CB PHE A 2 0.281 -6.021 -7.838 1.00 0.00 C ATOM 20 CG PHE A 2 0.682 -7.422 -7.446 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.830 -7.643 -6.662 1.00 0.00 C ATOM 22 CD2 PHE A 2 -0.116 -8.523 -7.806 1.00 0.00 C ATOM 23 CE1 PHE A 2 2.161 -8.934 -6.233 1.00 0.00 C ATOM 24 CE2 PHE A 2 0.215 -9.815 -7.380 1.00 0.00 C ATOM 25 CZ PHE A 2 1.351 -10.020 -6.589 1.00 0.00 C ATOM 0 H PHE A 2 -2.109 -5.916 -6.457 1.00 0.00 H new ATOM 0 HA PHE A 2 0.702 -5.183 -5.912 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.532 -6.054 -8.563 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.117 -5.514 -8.320 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.461 -6.810 -6.389 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.993 -8.370 -8.417 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.041 -9.093 -5.627 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -0.406 -10.653 -7.662 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.603 -11.015 -6.253 1.00 0.00 H new ATOM 35 N THR A 3 0.065 -2.820 -6.442 1.00 0.00 N ATOM 36 CA THR A 3 -0.223 -1.407 -6.606 1.00 0.00 C ATOM 37 C THR A 3 1.060 -0.777 -7.110 1.00 0.00 C ATOM 38 O THR A 3 2.157 -1.232 -6.791 1.00 0.00 O ATOM 39 CB THR A 3 -0.708 -0.752 -5.305 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.011 -1.260 -4.171 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.214 -1.032 -5.117 1.00 0.00 C ATOM 0 H THR A 3 0.892 -2.977 -5.865 1.00 0.00 H new ATOM 0 HA THR A 3 -1.041 -1.260 -7.311 1.00 0.00 H new ATOM 0 HB THR A 3 -0.519 0.319 -5.383 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.954 -1.146 -4.302 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.558 -0.567 -4.193 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.769 -0.619 -5.960 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.380 -2.108 -5.065 1.00 0.00 H new ATOM 49 N ASN A 4 0.924 0.304 -7.924 1.00 0.00 N ATOM 50 CA ASN A 4 2.012 1.026 -8.555 1.00 0.00 C ATOM 51 C ASN A 4 1.778 2.500 -8.299 1.00 0.00 C ATOM 52 O ASN A 4 1.822 3.336 -9.200 1.00 0.00 O ATOM 53 CB ASN A 4 2.192 0.672 -10.068 1.00 0.00 C ATOM 54 CG ASN A 4 0.877 0.672 -10.880 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.090 -0.278 -10.798 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.659 1.754 -11.687 1.00 0.00 N ATOM 0 H ASN A 4 0.010 0.694 -8.154 1.00 0.00 H new ATOM 0 HA ASN A 4 2.964 0.726 -8.117 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.883 1.386 -10.517 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.654 -0.312 -10.147 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.185 1.803 -12.258 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.340 2.512 -11.718 1.00 0.00 H new ATOM 63 N VAL A 5 1.560 2.826 -6.996 1.00 0.00 N ATOM 64 CA VAL A 5 1.453 4.148 -6.398 1.00 0.00 C ATOM 65 C VAL A 5 2.789 4.371 -5.721 1.00 0.00 C ATOM 66 O VAL A 5 3.479 3.406 -5.420 1.00 0.00 O ATOM 67 CB VAL A 5 0.265 4.174 -5.426 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.276 5.347 -4.418 1.00 0.00 C ATOM 69 CG2 VAL A 5 -1.016 4.191 -6.284 1.00 0.00 C ATOM 0 H VAL A 5 1.448 2.095 -6.293 1.00 0.00 H new ATOM 0 HA VAL A 5 1.258 4.946 -7.115 1.00 0.00 H new ATOM 0 HB VAL A 5 0.324 3.289 -4.793 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.601 5.282 -3.774 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.178 5.295 -3.809 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.258 6.293 -4.960 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.890 4.210 -5.633 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.017 5.077 -6.918 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.048 3.298 -6.908 1.00 0.00 H new ATOM 79 N SER A 6 3.196 5.649 -5.470 1.00 0.00 N ATOM 80 CA SER A 6 4.445 6.011 -4.816 1.00 0.00 C ATOM 81 C SER A 6 4.224 6.221 -3.329 1.00 0.00 C ATOM 82 O SER A 6 3.263 6.869 -2.915 1.00 0.00 O ATOM 83 CB SER A 6 5.143 7.238 -5.468 1.00 0.00 C ATOM 84 OG SER A 6 4.261 8.339 -5.675 1.00 0.00 O ATOM 0 H SER A 6 2.636 6.460 -5.732 1.00 0.00 H new ATOM 0 HA SER A 6 5.129 5.174 -4.953 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.970 7.557 -4.834 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.572 6.939 -6.424 1.00 0.00 H new ATOM 0 HG SER A 6 4.754 9.080 -6.085 1.00 0.00 H new ATOM 90 N CYS A 7 5.136 5.642 -2.506 1.00 0.00 N ATOM 91 CA CYS A 7 5.025 5.644 -1.054 1.00 0.00 C ATOM 92 C CYS A 7 6.400 5.836 -0.459 1.00 0.00 C ATOM 93 O CYS A 7 7.416 5.412 -1.004 1.00 0.00 O ATOM 94 CB CYS A 7 4.290 4.385 -0.520 1.00 0.00 C ATOM 95 SG CYS A 7 4.206 4.138 1.293 1.00 0.00 S ATOM 0 H CYS A 7 5.968 5.162 -2.850 1.00 0.00 H new ATOM 0 HA CYS A 7 4.400 6.479 -0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.269 4.409 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.772 3.509 -0.954 1.00 0.00 H new ATOM 100 N THR A 8 6.411 6.481 0.739 1.00 0.00 N ATOM 101 CA THR A 8 7.552 6.683 1.616 1.00 0.00 C ATOM 102 C THR A 8 7.131 6.265 3.017 1.00 0.00 C ATOM 103 O THR A 8 7.858 5.543 3.697 1.00 0.00 O ATOM 104 CB THR A 8 8.132 8.108 1.589 1.00 0.00 C ATOM 105 OG1 THR A 8 7.126 9.116 1.683 1.00 0.00 O ATOM 106 CG2 THR A 8 8.912 8.312 0.273 1.00 0.00 C ATOM 0 H THR A 8 5.560 6.892 1.124 1.00 0.00 H new ATOM 0 HA THR A 8 8.376 6.067 1.255 1.00 0.00 H new ATOM 0 HB THR A 8 8.783 8.207 2.458 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.547 10.001 1.663 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.326 9.320 0.248 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.723 7.586 0.214 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.239 8.174 -0.574 1.00 0.00 H new ATOM 114 N THR A 9 5.931 6.728 3.472 1.00 0.00 N ATOM 115 CA THR A 9 5.355 6.495 4.792 1.00 0.00 C ATOM 116 C THR A 9 4.251 5.461 4.690 1.00 0.00 C ATOM 117 O THR A 9 3.371 5.573 3.839 1.00 0.00 O ATOM 118 CB THR A 9 4.813 7.783 5.426 1.00 0.00 C ATOM 119 OG1 THR A 9 4.044 8.570 4.515 1.00 0.00 O ATOM 120 CG2 THR A 9 6.008 8.623 5.911 1.00 0.00 C ATOM 0 H THR A 9 5.324 7.300 2.884 1.00 0.00 H new ATOM 0 HA THR A 9 6.151 6.128 5.440 1.00 0.00 H new ATOM 0 HB THR A 9 4.154 7.496 6.246 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.722 9.376 4.970 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.644 9.544 6.366 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.577 8.055 6.647 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.650 8.865 5.064 1.00 0.00 H new ATOM 128 N SER A 10 4.258 4.450 5.610 1.00 0.00 N ATOM 129 CA SER A 10 3.278 3.376 5.736 1.00 0.00 C ATOM 130 C SER A 10 2.099 3.820 6.594 1.00 0.00 C ATOM 131 O SER A 10 1.964 3.461 7.763 1.00 0.00 O ATOM 132 CB SER A 10 3.921 2.052 6.250 1.00 0.00 C ATOM 133 OG SER A 10 4.698 2.226 7.433 1.00 0.00 O ATOM 0 H SER A 10 4.995 4.377 6.311 1.00 0.00 H new ATOM 0 HA SER A 10 2.894 3.156 4.740 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.133 1.325 6.445 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.553 1.635 5.466 1.00 0.00 H new ATOM 0 HG SER A 10 4.161 2.686 8.112 1.00 0.00 H new ATOM 139 N LYS A 11 1.228 4.640 5.959 1.00 0.00 N ATOM 140 CA LYS A 11 0.080 5.295 6.531 1.00 0.00 C ATOM 141 C LYS A 11 -0.644 5.890 5.350 1.00 0.00 C ATOM 142 O LYS A 11 -1.863 5.763 5.237 1.00 0.00 O ATOM 143 CB LYS A 11 0.443 6.387 7.585 1.00 0.00 C ATOM 144 CG LYS A 11 -0.748 7.183 8.159 1.00 0.00 C ATOM 145 CD LYS A 11 -0.946 8.571 7.519 1.00 0.00 C ATOM 146 CE LYS A 11 -2.416 8.999 7.390 1.00 0.00 C ATOM 147 NZ LYS A 11 -3.102 9.030 8.702 1.00 0.00 N ATOM 0 H LYS A 11 1.337 4.861 4.969 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.529 4.586 7.091 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.969 5.908 8.411 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.140 7.090 7.128 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.659 6.600 8.025 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.604 7.307 9.232 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.414 9.313 8.114 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.491 8.571 6.529 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.467 9.986 6.931 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.937 8.311 6.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.086 9.340 8.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.091 8.079 9.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.611 9.693 9.335 1.00 0.00 H new ATOM 161 N GLU A 12 0.120 6.576 4.443 1.00 0.00 N ATOM 162 CA GLU A 12 -0.279 7.337 3.265 1.00 0.00 C ATOM 163 C GLU A 12 -1.080 6.596 2.202 1.00 0.00 C ATOM 164 O GLU A 12 -2.043 7.119 1.645 1.00 0.00 O ATOM 165 CB GLU A 12 1.023 7.885 2.618 1.00 0.00 C ATOM 166 CG GLU A 12 0.896 9.195 1.818 1.00 0.00 C ATOM 167 CD GLU A 12 0.412 8.972 0.383 1.00 0.00 C ATOM 168 OE1 GLU A 12 1.099 8.227 -0.367 1.00 0.00 O ATOM 169 OE2 GLU A 12 -0.646 9.552 0.018 1.00 0.00 O ATOM 0 H GLU A 12 1.134 6.597 4.552 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.965 8.105 3.624 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.758 8.038 3.408 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.423 7.118 1.955 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.203 9.862 2.330 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.863 9.697 1.796 1.00 0.00 H new HETATM 176 N ABA A 13 -0.644 5.347 1.910 1.00 0.00 N HETATM 177 CA ABA A 13 -1.080 4.513 0.806 1.00 0.00 C HETATM 178 C ABA A 13 -1.970 3.374 1.262 1.00 0.00 C HETATM 179 O ABA A 13 -2.049 2.334 0.611 1.00 0.00 O HETATM 180 CB ABA A 13 0.165 3.994 0.060 1.00 0.00 C HETATM 181 CG ABA A 13 1.125 3.166 0.925 1.00 0.00 C HETATM 0 HG3 ABA A 13 0.602 2.293 1.315 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.484 3.775 1.755 1.00 0.00 H new HETATM 0 HG1 ABA A 13 1.972 2.842 0.320 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.708 4.845 -0.351 1.00 0.00 H new HETATM 0 HB2 ABA A 13 -0.160 3.386 -0.784 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.689 5.113 0.130 1.00 0.00 H new ATOM 189 N TRP A 14 -2.692 3.570 2.402 1.00 0.00 N ATOM 190 CA TRP A 14 -3.607 2.617 3.019 1.00 0.00 C ATOM 191 C TRP A 14 -5.021 2.784 2.487 1.00 0.00 C ATOM 192 O TRP A 14 -5.789 1.825 2.505 1.00 0.00 O ATOM 193 CB TRP A 14 -3.618 2.717 4.572 1.00 0.00 C ATOM 194 CG TRP A 14 -2.318 2.258 5.219 1.00 0.00 C ATOM 195 CD1 TRP A 14 -1.092 2.046 4.650 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.199 1.822 6.587 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.233 1.502 5.553 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.886 1.332 6.746 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.109 1.791 7.640 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.469 0.770 7.945 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -2.688 1.225 8.853 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.396 0.697 8.990 1.00 0.00 C ATOM 0 H TRP A 14 -2.636 4.444 2.925 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.237 1.628 2.750 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.813 3.750 4.860 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.440 2.116 4.961 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.841 2.278 3.626 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.741 1.259 5.372 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.106 2.190 7.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.539 0.401 8.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.368 1.196 9.692 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.112 0.226 9.919 1.00 0.00 H new ATOM 213 N SER A 15 -5.375 3.995 1.950 1.00 0.00 N ATOM 214 CA SER A 15 -6.613 4.325 1.252 1.00 0.00 C ATOM 215 C SER A 15 -6.493 4.073 -0.248 1.00 0.00 C ATOM 216 O SER A 15 -7.375 4.432 -1.024 1.00 0.00 O ATOM 217 CB SER A 15 -7.076 5.782 1.562 1.00 0.00 C ATOM 218 OG SER A 15 -6.058 6.751 1.323 1.00 0.00 O ATOM 0 H SER A 15 -4.750 4.799 2.009 1.00 0.00 H new ATOM 0 HA SER A 15 -7.388 3.658 1.628 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.947 6.019 0.950 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.392 5.844 2.603 1.00 0.00 H new ATOM 0 HG SER A 15 -6.402 7.645 1.531 1.00 0.00 H new ATOM 224 N VAL A 16 -5.383 3.392 -0.658 1.00 0.00 N ATOM 225 CA VAL A 16 -5.121 2.847 -1.981 1.00 0.00 C ATOM 226 C VAL A 16 -5.544 1.399 -1.953 1.00 0.00 C ATOM 227 O VAL A 16 -6.218 0.965 -2.878 1.00 0.00 O ATOM 228 CB VAL A 16 -3.662 3.012 -2.414 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.419 2.465 -3.840 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.304 4.512 -2.346 1.00 0.00 C ATOM 0 H VAL A 16 -4.612 3.209 -0.016 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.691 3.399 -2.728 1.00 0.00 H new ATOM 0 HB VAL A 16 -3.025 2.436 -1.742 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.371 2.602 -4.108 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.666 1.404 -3.870 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.048 3.004 -4.548 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.267 4.653 -2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.958 5.073 -3.014 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.434 4.871 -1.325 1.00 0.00 H new ATOM 240 N CYS A 17 -5.227 0.634 -0.867 1.00 0.00 N ATOM 241 CA CYS A 17 -5.676 -0.746 -0.677 1.00 0.00 C ATOM 242 C CYS A 17 -7.091 -0.897 -0.116 1.00 0.00 C ATOM 243 O CYS A 17 -7.535 -2.023 0.079 1.00 0.00 O ATOM 244 CB CYS A 17 -4.706 -1.575 0.208 1.00 0.00 C ATOM 245 SG CYS A 17 -3.160 -2.032 -0.628 1.00 0.00 S ATOM 0 H CYS A 17 -4.646 0.977 -0.102 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.684 -1.137 -1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.468 -1.002 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.213 -2.483 0.535 1.00 0.00 H new ATOM 250 N GLN A 18 -7.850 0.211 0.126 1.00 0.00 N ATOM 251 CA GLN A 18 -9.272 0.195 0.474 1.00 0.00 C ATOM 252 C GLN A 18 -10.134 0.253 -0.767 1.00 0.00 C ATOM 253 O GLN A 18 -11.119 -0.474 -0.887 1.00 0.00 O ATOM 254 CB GLN A 18 -9.688 1.372 1.392 1.00 0.00 C ATOM 255 CG GLN A 18 -9.102 1.224 2.801 1.00 0.00 C ATOM 256 CD GLN A 18 -9.359 2.486 3.633 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.455 3.058 3.590 1.00 0.00 O ATOM 258 NE2 GLN A 18 -8.320 2.915 4.416 1.00 0.00 N ATOM 0 H GLN A 18 -7.465 1.154 0.079 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.425 -0.740 1.013 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.351 2.312 0.954 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.775 1.420 1.453 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.546 0.360 3.296 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.030 1.038 2.736 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.436 2.406 4.414 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -8.430 3.743 5.001 1.00 0.00 H new ATOM 267 N ARG A 19 -9.760 1.155 -1.717 1.00 0.00 N ATOM 268 CA ARG A 19 -10.477 1.460 -2.948 1.00 0.00 C ATOM 269 C ARG A 19 -10.161 0.506 -4.090 1.00 0.00 C ATOM 270 O ARG A 19 -10.905 0.426 -5.067 1.00 0.00 O ATOM 271 CB ARG A 19 -10.265 2.911 -3.398 1.00 0.00 C ATOM 272 CG ARG A 19 -10.703 3.882 -2.291 1.00 0.00 C ATOM 273 CD ARG A 19 -11.298 5.174 -2.856 1.00 0.00 C ATOM 274 NE ARG A 19 -12.721 4.916 -3.282 1.00 0.00 N ATOM 275 CZ ARG A 19 -13.460 5.809 -4.013 1.00 0.00 C ATOM 276 NH1 ARG A 19 -12.905 6.965 -4.478 1.00 0.00 N ATOM 277 NH2 ARG A 19 -14.769 5.529 -4.278 1.00 0.00 N ATOM 0 H ARG A 19 -8.907 1.706 -1.623 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.529 1.323 -2.698 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.215 3.074 -3.640 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.835 3.104 -4.307 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.439 3.394 -1.653 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.846 4.123 -1.662 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.268 5.962 -2.104 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.708 5.520 -3.705 1.00 0.00 H new ATOM 0 HE ARG A 19 -13.155 4.033 -3.013 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.926 7.175 -4.283 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.469 7.619 -5.021 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -15.185 4.664 -3.933 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.331 6.185 -4.821 1.00 0.00 H new ATOM 291 N LEU A 20 -9.037 -0.257 -3.956 1.00 0.00 N ATOM 292 CA LEU A 20 -8.605 -1.359 -4.804 1.00 0.00 C ATOM 293 C LEU A 20 -9.176 -2.655 -4.270 1.00 0.00 C ATOM 294 O LEU A 20 -10.023 -3.280 -4.905 1.00 0.00 O ATOM 295 CB LEU A 20 -7.054 -1.460 -4.861 1.00 0.00 C ATOM 296 CG LEU A 20 -6.387 -0.720 -6.045 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.547 -1.502 -7.363 1.00 0.00 C ATOM 298 CD2 LEU A 20 -6.805 0.754 -6.212 1.00 0.00 C ATOM 0 H LEU A 20 -8.379 -0.090 -3.195 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.969 -1.174 -5.815 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.646 -1.065 -3.931 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.776 -2.513 -4.909 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.329 -0.682 -5.784 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.067 -0.953 -8.173 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.081 -2.482 -7.263 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.607 -1.625 -7.587 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.285 1.185 -7.067 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.881 0.811 -6.376 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.545 1.310 -5.311 1.00 0.00 H new ATOM 310 N HIS A 21 -8.684 -3.080 -3.072 1.00 0.00 N ATOM 311 CA HIS A 21 -9.014 -4.327 -2.412 1.00 0.00 C ATOM 312 C HIS A 21 -9.966 -4.023 -1.273 1.00 0.00 C ATOM 313 O HIS A 21 -11.089 -3.575 -1.510 1.00 0.00 O ATOM 314 CB HIS A 21 -7.715 -5.033 -1.936 1.00 0.00 C ATOM 315 CG HIS A 21 -6.736 -5.188 -3.069 1.00 0.00 C ATOM 316 ND1 HIS A 21 -5.636 -4.444 -3.364 1.00 0.00 N flip ATOM 317 CD2 HIS A 21 -6.879 -6.075 -4.114 1.00 0.00 C flip ATOM 318 CE1 HIS A 21 -5.084 -4.844 -4.568 1.00 0.00 C flip ATOM 319 NE2 HIS A 21 -5.864 -5.825 -4.979 1.00 0.00 N flip ATOM 0 H HIS A 21 -8.020 -2.521 -2.536 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.509 -5.016 -3.096 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.257 -4.456 -1.132 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -7.959 -6.013 -1.526 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.269 -3.694 -2.778 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -7.650 -6.824 -4.223 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.211 -4.443 -5.061 1.00 0.00 H new ATOM 327 N ASN A 22 -9.511 -4.258 -0.020 1.00 0.00 N ATOM 328 CA ASN A 22 -10.231 -3.998 1.213 1.00 0.00 C ATOM 329 C ASN A 22 -9.302 -4.377 2.347 1.00 0.00 C ATOM 330 O ASN A 22 -9.398 -5.470 2.903 1.00 0.00 O ATOM 331 CB ASN A 22 -11.658 -4.657 1.366 1.00 0.00 C ATOM 332 CG ASN A 22 -11.757 -6.155 0.990 1.00 0.00 C ATOM 333 OD1 ASN A 22 -11.456 -7.039 1.800 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.230 -6.434 -0.264 1.00 0.00 N ATOM 0 H ASN A 22 -8.586 -4.653 0.148 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.489 -2.939 1.218 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -11.981 -4.540 2.400 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.362 -4.100 0.747 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.346 -7.403 -0.561 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.466 -5.673 -0.901 1.00 0.00 H new ATOM 341 N THR A 23 -8.363 -3.465 2.733 1.00 0.00 N ATOM 342 CA THR A 23 -7.437 -3.683 3.843 1.00 0.00 C ATOM 343 C THR A 23 -7.430 -2.409 4.677 1.00 0.00 C ATOM 344 O THR A 23 -8.034 -1.406 4.308 1.00 0.00 O ATOM 345 CB THR A 23 -6.005 -4.139 3.452 1.00 0.00 C ATOM 346 OG1 THR A 23 -5.202 -3.129 2.850 1.00 0.00 O ATOM 347 CG2 THR A 23 -6.035 -5.351 2.498 1.00 0.00 C ATOM 0 H THR A 23 -8.241 -2.563 2.272 1.00 0.00 H new ATOM 0 HA THR A 23 -7.799 -4.537 4.415 1.00 0.00 H new ATOM 0 HB THR A 23 -5.548 -4.402 4.406 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.310 -3.136 3.255 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.015 -5.641 2.247 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.540 -6.185 2.985 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.571 -5.084 1.587 1.00 0.00 H new ATOM 355 N SER A 24 -6.679 -2.432 5.808 1.00 0.00 N ATOM 356 CA SER A 24 -6.243 -1.254 6.534 1.00 0.00 C ATOM 357 C SER A 24 -4.870 -1.600 7.067 1.00 0.00 C ATOM 358 O SER A 24 -4.458 -1.121 8.121 1.00 0.00 O ATOM 359 CB SER A 24 -7.224 -0.748 7.635 1.00 0.00 C ATOM 360 OG SER A 24 -7.612 -1.753 8.570 1.00 0.00 O ATOM 0 H SER A 24 -6.362 -3.302 6.235 1.00 0.00 H new ATOM 0 HA SER A 24 -6.216 -0.395 5.864 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.756 0.075 8.175 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.117 -0.347 7.156 1.00 0.00 H new ATOM 0 HG SER A 24 -8.224 -1.366 9.231 1.00 0.00 H new ATOM 366 N ARG A 25 -4.148 -2.493 6.336 1.00 0.00 N ATOM 367 CA ARG A 25 -2.829 -2.983 6.651 1.00 0.00 C ATOM 368 C ARG A 25 -2.124 -2.999 5.321 1.00 0.00 C ATOM 369 O ARG A 25 -2.604 -3.562 4.339 1.00 0.00 O ATOM 370 CB ARG A 25 -2.766 -4.367 7.363 1.00 0.00 C ATOM 371 CG ARG A 25 -3.788 -5.418 6.897 1.00 0.00 C ATOM 372 CD ARG A 25 -5.114 -5.333 7.662 1.00 0.00 C ATOM 373 NE ARG A 25 -6.150 -6.131 6.917 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.490 -6.055 7.189 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.953 -5.275 8.208 1.00 0.00 N ATOM 376 NH2 ARG A 25 -8.371 -6.762 6.423 1.00 0.00 N ATOM 0 H ARG A 25 -4.513 -2.895 5.472 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.361 -2.338 7.395 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.766 -4.778 7.226 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.901 -4.208 8.433 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.979 -5.286 5.832 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.363 -6.414 7.024 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.993 -5.721 8.673 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.431 -4.294 7.755 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.839 -6.758 6.175 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.298 -4.739 8.778 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.954 -5.227 8.400 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.029 -7.341 5.656 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.371 -6.712 6.618 1.00 0.00 H new ATOM 390 N GLY A 26 -0.951 -2.338 5.279 1.00 0.00 N ATOM 391 CA GLY A 26 -0.191 -2.101 4.084 1.00 0.00 C ATOM 392 C GLY A 26 1.117 -1.556 4.559 1.00 0.00 C ATOM 393 O GLY A 26 1.218 -1.010 5.655 1.00 0.00 O ATOM 0 H GLY A 26 -0.511 -1.951 6.114 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.052 -3.021 3.516 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.698 -1.394 3.427 1.00 0.00 H new ATOM 397 N LYS A 27 2.173 -1.707 3.730 1.00 0.00 N ATOM 398 CA LYS A 27 3.481 -1.122 3.929 1.00 0.00 C ATOM 399 C LYS A 27 3.939 -0.807 2.533 1.00 0.00 C ATOM 400 O LYS A 27 3.285 -1.165 1.554 1.00 0.00 O ATOM 401 CB LYS A 27 4.529 -2.025 4.655 1.00 0.00 C ATOM 402 CG LYS A 27 4.081 -2.511 6.044 1.00 0.00 C ATOM 403 CD LYS A 27 5.136 -3.336 6.792 1.00 0.00 C ATOM 404 CE LYS A 27 4.611 -3.834 8.147 1.00 0.00 C ATOM 405 NZ LYS A 27 5.619 -4.658 8.853 1.00 0.00 N ATOM 0 H LYS A 27 2.117 -2.264 2.877 1.00 0.00 H new ATOM 0 HA LYS A 27 3.402 -0.264 4.597 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.742 -2.892 4.029 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.461 -1.470 4.759 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.815 -1.646 6.651 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.178 -3.112 5.933 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.432 -4.189 6.181 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.029 -2.730 6.948 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.338 -2.981 8.768 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.704 -4.419 7.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.231 -4.977 9.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.861 -5.485 8.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.475 -4.091 9.021 1.00 0.00 H new ATOM 419 N CYS A 28 5.107 -0.140 2.413 1.00 0.00 N ATOM 420 CA CYS A 28 5.756 0.121 1.152 1.00 0.00 C ATOM 421 C CYS A 28 7.221 -0.127 1.341 1.00 0.00 C ATOM 422 O CYS A 28 7.687 -0.381 2.452 1.00 0.00 O ATOM 423 CB CYS A 28 5.446 1.546 0.632 1.00 0.00 C ATOM 424 SG CYS A 28 5.778 2.947 1.740 1.00 0.00 S ATOM 0 H CYS A 28 5.617 0.230 3.215 1.00 0.00 H new ATOM 0 HA CYS A 28 5.375 -0.546 0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.019 1.700 -0.283 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.392 1.580 0.357 1.00 0.00 H new ATOM 429 N MET A 29 7.982 -0.070 0.215 1.00 0.00 N ATOM 430 CA MET A 29 9.375 -0.440 0.122 1.00 0.00 C ATOM 431 C MET A 29 10.219 0.815 0.124 1.00 0.00 C ATOM 432 O MET A 29 10.135 1.612 1.058 1.00 0.00 O ATOM 433 CB MET A 29 9.596 -1.400 -1.077 1.00 0.00 C ATOM 434 CG MET A 29 10.631 -2.492 -0.763 1.00 0.00 C ATOM 435 SD MET A 29 11.120 -3.494 -2.201 1.00 0.00 S ATOM 436 CE MET A 29 12.549 -4.275 -1.393 1.00 0.00 C ATOM 0 H MET A 29 7.603 0.251 -0.676 1.00 0.00 H new ATOM 0 HA MET A 29 9.699 -1.014 0.990 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.648 -1.867 -1.346 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.926 -0.827 -1.943 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.520 -2.023 -0.342 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.225 -3.152 0.004 1.00 0.00 H new ATOM 0 HE1 MET A 29 13.034 -4.957 -2.091 1.00 0.00 H new ATOM 0 HE2 MET A 29 13.258 -3.506 -1.085 1.00 0.00 H new ATOM 0 HE3 MET A 29 12.213 -4.831 -0.517 1.00 0.00 H new ATOM 446 N ASN A 30 11.048 1.035 -0.929 1.00 0.00 N ATOM 447 CA ASN A 30 11.914 2.193 -1.102 1.00 0.00 C ATOM 448 C ASN A 30 11.200 3.378 -1.736 1.00 0.00 C ATOM 449 O ASN A 30 11.458 4.525 -1.373 1.00 0.00 O ATOM 450 CB ASN A 30 13.242 1.836 -1.847 1.00 0.00 C ATOM 451 CG ASN A 30 13.041 1.107 -3.193 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.657 -0.069 -3.229 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.335 1.830 -4.315 1.00 0.00 N ATOM 0 H ASN A 30 11.122 0.374 -1.703 1.00 0.00 H new ATOM 0 HA ASN A 30 12.193 2.511 -0.097 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.803 2.754 -2.025 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.853 1.210 -1.196 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.241 1.402 -5.236 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.648 2.797 -4.231 1.00 0.00 H new ATOM 460 N LYS A 31 10.299 3.105 -2.711 1.00 0.00 N ATOM 461 CA LYS A 31 9.655 4.107 -3.540 1.00 0.00 C ATOM 462 C LYS A 31 8.187 3.848 -3.792 1.00 0.00 C ATOM 463 O LYS A 31 7.534 4.776 -4.265 1.00 0.00 O ATOM 464 CB LYS A 31 10.332 4.214 -4.933 1.00 0.00 C ATOM 465 CG LYS A 31 11.671 4.965 -4.926 1.00 0.00 C ATOM 466 CD LYS A 31 12.358 4.927 -6.297 1.00 0.00 C ATOM 467 CE LYS A 31 13.480 5.963 -6.461 1.00 0.00 C ATOM 468 NZ LYS A 31 14.543 5.789 -5.444 1.00 0.00 N ATOM 0 H LYS A 31 10.005 2.154 -2.934 1.00 0.00 H new ATOM 0 HA LYS A 31 9.761 5.028 -2.967 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.494 3.209 -5.324 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.650 4.717 -5.618 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.504 6.001 -4.633 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.330 4.524 -4.178 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.770 3.931 -6.458 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.609 5.091 -7.072 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.913 5.875 -7.458 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.062 6.967 -6.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.298 6.485 -5.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.142 5.931 -4.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.936 4.829 -5.513 1.00 0.00 H new ATOM 482 N LYS A 32 7.612 2.629 -3.571 1.00 0.00 N ATOM 483 CA LYS A 32 6.306 2.321 -4.123 1.00 0.00 C ATOM 484 C LYS A 32 5.531 1.452 -3.182 1.00 0.00 C ATOM 485 O LYS A 32 6.101 0.679 -2.413 1.00 0.00 O ATOM 486 CB LYS A 32 6.364 1.707 -5.538 1.00 0.00 C ATOM 487 CG LYS A 32 6.901 0.274 -5.610 1.00 0.00 C ATOM 488 CD LYS A 32 7.087 -0.190 -7.057 1.00 0.00 C ATOM 489 CE LYS A 32 7.597 -1.633 -7.192 1.00 0.00 C ATOM 490 NZ LYS A 32 6.646 -2.609 -6.605 1.00 0.00 N ATOM 0 H LYS A 32 8.037 1.879 -3.027 1.00 0.00 H new ATOM 0 HA LYS A 32 5.785 3.271 -4.238 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.361 1.723 -5.964 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.988 2.343 -6.166 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.854 0.216 -5.084 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.213 -0.399 -5.098 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.135 -0.102 -7.581 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.788 0.480 -7.555 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.754 -1.866 -8.245 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.564 -1.725 -6.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.965 -3.576 -6.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.606 -2.478 -5.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.700 -2.459 -7.010 1.00 0.00 H new HETATM 504 N ABA A 33 4.172 1.550 -3.287 1.00 0.00 N HETATM 505 CA ABA A 33 3.131 0.904 -2.515 1.00 0.00 C HETATM 506 C ABA A 33 3.047 -0.599 -2.736 1.00 0.00 C HETATM 507 O ABA A 33 3.123 -1.080 -3.866 1.00 0.00 O HETATM 508 CB ABA A 33 1.765 1.544 -2.871 1.00 0.00 C HETATM 509 CG ABA A 33 0.608 1.137 -1.952 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.836 1.432 -0.928 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.471 0.057 -1.997 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.307 1.633 -2.277 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.509 1.275 -3.896 1.00 0.00 H new HETATM 0 HB2 ABA A 33 1.869 2.629 -2.843 1.00 0.00 H new HETATM 0 HA ABA A 33 3.383 1.053 -1.465 1.00 0.00 H new ATOM 517 N ARG A 34 2.855 -1.352 -1.624 1.00 0.00 N ATOM 518 CA ARG A 34 2.551 -2.767 -1.598 1.00 0.00 C ATOM 519 C ARG A 34 1.273 -2.887 -0.810 1.00 0.00 C ATOM 520 O ARG A 34 0.720 -1.901 -0.322 1.00 0.00 O ATOM 521 CB ARG A 34 3.692 -3.633 -0.992 1.00 0.00 C ATOM 522 CG ARG A 34 4.531 -4.323 -2.080 1.00 0.00 C ATOM 523 CD ARG A 34 5.618 -5.245 -1.504 1.00 0.00 C ATOM 524 NE ARG A 34 6.185 -6.105 -2.603 1.00 0.00 N ATOM 525 CZ ARG A 34 7.170 -5.708 -3.469 1.00 0.00 C ATOM 526 NH1 ARG A 34 7.748 -4.477 -3.369 1.00 0.00 N ATOM 527 NH2 ARG A 34 7.575 -6.566 -4.451 1.00 0.00 N ATOM 0 H ARG A 34 2.915 -0.951 -0.688 1.00 0.00 H new ATOM 0 HA ARG A 34 2.443 -3.153 -2.612 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.339 -3.004 -0.380 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.263 -4.387 -0.332 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.872 -4.905 -2.725 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.000 -3.564 -2.706 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.410 -4.650 -1.049 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.198 -5.872 -0.718 1.00 0.00 H new ATOM 0 HE ARG A 34 5.810 -7.048 -2.710 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.449 -3.831 -2.639 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.480 -4.202 -4.025 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.145 -7.488 -4.532 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.307 -6.285 -5.103 1.00 0.00 H new ATOM 541 N CYS A 35 0.771 -4.137 -0.695 1.00 0.00 N ATOM 542 CA CYS A 35 -0.515 -4.447 -0.136 1.00 0.00 C ATOM 543 C CYS A 35 -0.296 -5.737 0.584 1.00 0.00 C ATOM 544 O CYS A 35 0.371 -6.647 0.094 1.00 0.00 O ATOM 545 CB CYS A 35 -1.618 -4.567 -1.216 1.00 0.00 C ATOM 546 SG CYS A 35 -3.267 -4.069 -0.644 1.00 0.00 S ATOM 0 H CYS A 35 1.282 -4.964 -1.004 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.874 -3.657 0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.341 -3.953 -2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.661 -5.599 -1.564 1.00 0.00 H new ATOM 551 N TYR A 36 -0.841 -5.792 1.811 1.00 0.00 N ATOM 552 CA TYR A 36 -0.502 -6.768 2.822 1.00 0.00 C ATOM 553 C TYR A 36 -1.797 -7.157 3.468 1.00 0.00 C ATOM 554 O TYR A 36 -2.165 -6.632 4.515 1.00 0.00 O ATOM 555 CB TYR A 36 0.459 -6.159 3.878 1.00 0.00 C ATOM 556 CG TYR A 36 1.871 -6.126 3.363 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.693 -7.264 3.413 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.401 -4.931 2.856 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.028 -7.193 2.992 1.00 0.00 C ATOM 560 CE2 TYR A 36 3.739 -4.844 2.465 1.00 0.00 C ATOM 561 CZ TYR A 36 4.557 -5.978 2.528 1.00 0.00 C ATOM 562 OH TYR A 36 5.910 -5.902 2.134 1.00 0.00 O ATOM 0 H TYR A 36 -1.552 -5.130 2.122 1.00 0.00 H new ATOM 0 HA TYR A 36 0.008 -7.626 2.384 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.136 -5.149 4.130 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.416 -6.746 4.796 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.294 -8.199 3.778 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.764 -4.063 2.766 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.651 -8.075 3.025 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.141 -3.905 2.115 1.00 0.00 H new ATOM 0 HH TYR A 36 6.114 -4.990 1.838 1.00 0.00 H new ATOM 572 N SER A 37 -2.511 -8.117 2.838 1.00 0.00 N ATOM 573 CA SER A 37 -3.796 -8.623 3.283 1.00 0.00 C ATOM 574 C SER A 37 -3.616 -9.812 4.248 1.00 0.00 C ATOM 575 O SER A 37 -4.565 -10.069 5.034 1.00 0.00 O ATOM 576 CB SER A 37 -4.703 -9.045 2.101 1.00 0.00 C ATOM 577 OG SER A 37 -4.073 -10.000 1.254 1.00 0.00 O ATOM 578 OXT SER A 37 -2.558 -10.494 4.182 1.00 0.00 O ATOM 0 H SER A 37 -2.185 -8.564 1.981 1.00 0.00 H new ATOM 0 HA SER A 37 -4.287 -7.803 3.807 1.00 0.00 H new ATOM 0 HB2 SER A 37 -5.632 -9.463 2.489 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.969 -8.164 1.517 1.00 0.00 H new ATOM 0 HG SER A 37 -4.680 -10.240 0.523 1.00 0.00 H new TER 584 SER A 37