USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=11 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 Single : A 1 PCA N :NH3+ 180:sc= -0.111 (180deg=-0.111) USER MOD Single : A 3 THR OG1 : rot -140:sc= 0 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 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 49:sc= 0.005 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0249 X(o=-0.025,f=0) USER MOD Single : A 21 HIS : no HD1:sc= -0.195 X(o=-0.19,f=-0.13) USER MOD Single : A 22 ASN : amide:sc= -0.0376 X(o=-0.038,f=-0.037) USER MOD Single : A 23 THR OG1 : rot 171:sc= 0.0867 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= -0.186 K(o=-0.19,f=-1.1) USER MOD Single : A 31 LYS NZ :NH3+ -145:sc=-0.00749 (180deg=-1.14) 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 Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -3.525 -8.190 -6.218 1.00 0.00 N HETATM 2 CA PCA A 1 -3.256 -8.162 -4.808 1.00 0.00 C HETATM 3 CB PCA A 1 -2.785 -9.603 -4.492 1.00 0.00 C HETATM 4 CG PCA A 1 -3.347 -10.474 -5.629 1.00 0.00 C HETATM 5 CD PCA A 1 -3.559 -9.452 -6.704 1.00 0.00 C HETATM 6 OE PCA A 1 -3.740 -9.742 -7.885 1.00 0.00 O HETATM 7 C PCA A 1 -2.216 -7.126 -4.451 1.00 0.00 C HETATM 8 O PCA A 1 -1.757 -7.068 -3.312 1.00 0.00 O HETATM 0 H2 PCA A 1 -4.244 -8.914 -6.420 1.00 0.00 H new HETATM 0 HA PCA A 1 -4.129 -7.876 -4.221 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -1.697 -9.661 -4.453 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -3.157 -9.934 -3.522 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.648 -11.253 -5.934 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.275 -10.971 -5.346 1.00 0.00 H new ATOM 15 N PHE A 2 -1.792 -6.317 -5.461 1.00 0.00 N ATOM 16 CA PHE A 2 -0.627 -5.457 -5.423 1.00 0.00 C ATOM 17 C PHE A 2 -1.049 -4.079 -5.864 1.00 0.00 C ATOM 18 O PHE A 2 -2.050 -3.915 -6.559 1.00 0.00 O ATOM 19 CB PHE A 2 0.481 -5.957 -6.399 1.00 0.00 C ATOM 20 CG PHE A 2 0.843 -7.388 -6.093 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.441 -7.731 -4.867 1.00 0.00 C ATOM 22 CD2 PHE A 2 0.541 -8.411 -7.012 1.00 0.00 C ATOM 23 CE1 PHE A 2 1.718 -9.068 -4.559 1.00 0.00 C ATOM 24 CE2 PHE A 2 0.821 -9.748 -6.707 1.00 0.00 C ATOM 25 CZ PHE A 2 1.409 -10.077 -5.480 1.00 0.00 C ATOM 0 H PHE A 2 -2.289 -6.261 -6.350 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.226 -5.457 -4.409 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.132 -5.876 -7.428 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.365 -5.325 -6.311 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.689 -6.956 -4.157 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.089 -8.162 -7.961 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.170 -9.322 -3.611 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.584 -10.525 -7.418 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.624 -11.109 -5.244 1.00 0.00 H new ATOM 35 N THR A 3 -0.235 -3.054 -5.486 1.00 0.00 N ATOM 36 CA THR A 3 -0.348 -1.674 -5.917 1.00 0.00 C ATOM 37 C THR A 3 1.007 -1.335 -6.504 1.00 0.00 C ATOM 38 O THR A 3 2.002 -2.004 -6.231 1.00 0.00 O ATOM 39 CB THR A 3 -0.746 -0.710 -4.795 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.057 -0.972 -3.584 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.248 -0.846 -4.513 1.00 0.00 C ATOM 0 H THR A 3 0.545 -3.197 -4.844 1.00 0.00 H new ATOM 0 HA THR A 3 -1.153 -1.563 -6.643 1.00 0.00 H new ATOM 0 HB THR A 3 -0.487 0.293 -5.134 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.672 -0.866 -2.828 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.532 -0.160 -3.715 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.811 -0.606 -5.415 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.470 -1.869 -4.209 1.00 0.00 H new ATOM 49 N ASN A 4 1.051 -0.270 -7.342 1.00 0.00 N ATOM 50 CA ASN A 4 2.229 0.160 -8.056 1.00 0.00 C ATOM 51 C ASN A 4 2.147 1.665 -8.161 1.00 0.00 C ATOM 52 O ASN A 4 2.292 2.247 -9.234 1.00 0.00 O ATOM 53 CB ASN A 4 2.403 -0.547 -9.445 1.00 0.00 C ATOM 54 CG ASN A 4 1.135 -0.553 -10.332 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.964 0.323 -11.189 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.253 -1.577 -10.123 1.00 0.00 N ATOM 0 H ASN A 4 0.236 0.313 -7.529 1.00 0.00 H new ATOM 0 HA ASN A 4 3.127 -0.132 -7.512 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.208 -0.054 -9.990 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.716 -1.577 -9.276 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.594 -1.644 -10.688 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.442 -2.274 -9.403 1.00 0.00 H new ATOM 63 N VAL A 5 1.949 2.333 -6.985 1.00 0.00 N ATOM 64 CA VAL A 5 1.985 3.780 -6.789 1.00 0.00 C ATOM 65 C VAL A 5 3.388 4.123 -6.301 1.00 0.00 C ATOM 66 O VAL A 5 4.259 3.259 -6.276 1.00 0.00 O ATOM 67 CB VAL A 5 0.898 4.259 -5.809 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.478 5.716 -6.106 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.323 3.322 -5.909 1.00 0.00 C ATOM 0 H VAL A 5 1.752 1.834 -6.118 1.00 0.00 H new ATOM 0 HA VAL A 5 1.769 4.297 -7.724 1.00 0.00 H new ATOM 0 HB VAL A 5 1.303 4.231 -4.797 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.290 6.025 -5.397 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.344 6.371 -6.010 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.084 5.781 -7.120 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.096 3.656 -5.217 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.714 3.341 -6.926 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.023 2.305 -5.654 1.00 0.00 H new ATOM 79 N SER A 6 3.638 5.391 -5.887 1.00 0.00 N ATOM 80 CA SER A 6 4.873 5.837 -5.269 1.00 0.00 C ATOM 81 C SER A 6 4.561 6.197 -3.839 1.00 0.00 C ATOM 82 O SER A 6 3.586 6.898 -3.568 1.00 0.00 O ATOM 83 CB SER A 6 5.569 7.006 -6.020 1.00 0.00 C ATOM 84 OG SER A 6 4.664 8.031 -6.425 1.00 0.00 O ATOM 0 H SER A 6 2.953 6.140 -5.986 1.00 0.00 H new ATOM 0 HA SER A 6 5.598 5.024 -5.316 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.334 7.439 -5.375 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.079 6.612 -6.899 1.00 0.00 H new ATOM 0 HG SER A 6 5.158 8.739 -6.890 1.00 0.00 H new ATOM 90 N CYS A 7 5.409 5.706 -2.893 1.00 0.00 N ATOM 91 CA CYS A 7 5.236 5.935 -1.459 1.00 0.00 C ATOM 92 C CYS A 7 6.213 6.968 -0.941 1.00 0.00 C ATOM 93 O CYS A 7 7.193 7.304 -1.605 1.00 0.00 O ATOM 94 CB CYS A 7 5.267 4.633 -0.598 1.00 0.00 C ATOM 95 SG CYS A 7 6.895 3.865 -0.223 1.00 0.00 S ATOM 0 H CYS A 7 6.228 5.142 -3.120 1.00 0.00 H new ATOM 0 HA CYS A 7 4.227 6.331 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.778 4.852 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.657 3.886 -1.106 1.00 0.00 H new ATOM 100 N THR A 8 5.958 7.450 0.305 1.00 0.00 N ATOM 101 CA THR A 8 6.860 8.254 1.110 1.00 0.00 C ATOM 102 C THR A 8 6.881 7.609 2.483 1.00 0.00 C ATOM 103 O THR A 8 7.948 7.320 3.023 1.00 0.00 O ATOM 104 CB THR A 8 6.519 9.754 1.178 1.00 0.00 C ATOM 105 OG1 THR A 8 5.138 10.004 1.437 1.00 0.00 O ATOM 106 CG2 THR A 8 6.910 10.421 -0.159 1.00 0.00 C ATOM 0 H THR A 8 5.073 7.269 0.779 1.00 0.00 H new ATOM 0 HA THR A 8 7.844 8.260 0.641 1.00 0.00 H new ATOM 0 HB THR A 8 7.083 10.174 2.011 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.981 10.971 1.471 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.672 11.484 -0.119 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.979 10.295 -0.329 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.356 9.955 -0.974 1.00 0.00 H new ATOM 114 N THR A 9 5.673 7.391 3.073 1.00 0.00 N ATOM 115 CA THR A 9 5.458 6.894 4.421 1.00 0.00 C ATOM 116 C THR A 9 4.602 5.648 4.342 1.00 0.00 C ATOM 117 O THR A 9 3.848 5.447 3.390 1.00 0.00 O ATOM 118 CB THR A 9 4.809 7.935 5.353 1.00 0.00 C ATOM 119 OG1 THR A 9 3.645 8.546 4.794 1.00 0.00 O ATOM 120 CG2 THR A 9 5.843 9.034 5.667 1.00 0.00 C ATOM 0 H THR A 9 4.797 7.571 2.583 1.00 0.00 H new ATOM 0 HA THR A 9 6.431 6.668 4.856 1.00 0.00 H new ATOM 0 HB THR A 9 4.494 7.407 6.253 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.278 9.194 5.431 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.395 9.777 6.326 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.709 8.589 6.157 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.157 9.514 4.740 1.00 0.00 H new ATOM 128 N SER A 10 4.684 4.809 5.417 1.00 0.00 N ATOM 129 CA SER A 10 3.756 3.745 5.770 1.00 0.00 C ATOM 130 C SER A 10 2.657 4.292 6.680 1.00 0.00 C ATOM 131 O SER A 10 2.686 4.130 7.898 1.00 0.00 O ATOM 132 CB SER A 10 4.467 2.494 6.367 1.00 0.00 C ATOM 133 OG SER A 10 5.372 2.816 7.420 1.00 0.00 O ATOM 0 H SER A 10 5.452 4.880 6.085 1.00 0.00 H new ATOM 0 HA SER A 10 3.289 3.388 4.852 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.715 1.800 6.742 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.009 1.979 5.574 1.00 0.00 H new ATOM 0 HG SER A 10 4.929 3.409 8.062 1.00 0.00 H new ATOM 139 N LYS A 11 1.656 4.943 6.040 1.00 0.00 N ATOM 140 CA LYS A 11 0.464 5.515 6.636 1.00 0.00 C ATOM 141 C LYS A 11 -0.405 5.925 5.468 1.00 0.00 C ATOM 142 O LYS A 11 -1.628 5.792 5.517 1.00 0.00 O ATOM 143 CB LYS A 11 0.663 6.729 7.593 1.00 0.00 C ATOM 144 CG LYS A 11 -0.563 6.970 8.501 1.00 0.00 C ATOM 145 CD LYS A 11 -0.688 8.396 9.060 1.00 0.00 C ATOM 146 CE LYS A 11 0.446 8.815 10.001 1.00 0.00 C ATOM 147 NZ LYS A 11 0.185 10.167 10.547 1.00 0.00 N ATOM 0 H LYS A 11 1.678 5.082 5.030 1.00 0.00 H new ATOM 0 HA LYS A 11 0.032 4.759 7.292 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.543 6.559 8.213 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.857 7.625 7.003 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.466 6.737 7.936 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.520 6.271 9.336 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.728 9.097 8.226 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.635 8.481 9.593 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.536 8.097 10.816 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.395 8.809 9.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.961 10.440 11.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.121 10.851 9.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.711 10.161 11.076 1.00 0.00 H new ATOM 161 N GLU A 12 0.239 6.423 4.368 1.00 0.00 N ATOM 162 CA GLU A 12 -0.277 6.829 3.070 1.00 0.00 C ATOM 163 C GLU A 12 -1.016 5.772 2.258 1.00 0.00 C ATOM 164 O GLU A 12 -1.870 6.080 1.429 1.00 0.00 O ATOM 165 CB GLU A 12 0.940 7.279 2.219 1.00 0.00 C ATOM 166 CG GLU A 12 0.593 8.308 1.134 1.00 0.00 C ATOM 167 CD GLU A 12 1.839 8.658 0.325 1.00 0.00 C ATOM 168 OE1 GLU A 12 2.444 7.720 -0.260 1.00 0.00 O ATOM 169 OE2 GLU A 12 2.200 9.862 0.272 1.00 0.00 O ATOM 0 H GLU A 12 1.250 6.555 4.400 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.017 7.601 3.284 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.696 7.703 2.880 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.385 6.403 1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.177 7.907 0.475 1.00 0.00 H new ATOM 0 HG3 GLU A 12 0.183 9.208 1.593 1.00 0.00 H new HETATM 176 N ABA A 13 -0.644 4.488 2.496 1.00 0.00 N HETATM 177 CA ABA A 13 -0.935 3.325 1.675 1.00 0.00 C HETATM 178 C ABA A 13 -2.171 2.557 2.118 1.00 0.00 C HETATM 179 O ABA A 13 -2.510 1.520 1.549 1.00 0.00 O HETATM 180 CB ABA A 13 0.259 2.347 1.721 1.00 0.00 C HETATM 181 CG ABA A 13 1.615 3.031 1.483 1.00 0.00 C HETATM 0 HG3 ABA A 13 1.781 3.787 2.250 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.616 3.504 0.501 1.00 0.00 H new HETATM 0 HG1 ABA A 13 2.411 2.287 1.529 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.114 1.572 0.969 1.00 0.00 H new HETATM 0 HB2 ABA A 13 0.276 1.850 2.691 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.117 3.708 0.671 1.00 0.00 H new ATOM 189 N TRP A 14 -2.865 3.083 3.160 1.00 0.00 N ATOM 190 CA TRP A 14 -4.063 2.567 3.802 1.00 0.00 C ATOM 191 C TRP A 14 -5.334 2.955 3.079 1.00 0.00 C ATOM 192 O TRP A 14 -6.323 2.233 3.161 1.00 0.00 O ATOM 193 CB TRP A 14 -4.128 3.092 5.260 1.00 0.00 C ATOM 194 CG TRP A 14 -3.490 2.148 6.248 1.00 0.00 C ATOM 195 CD1 TRP A 14 -4.181 1.335 7.088 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.096 1.823 6.423 1.00 0.00 C ATOM 197 NE1 TRP A 14 -3.326 0.532 7.788 1.00 0.00 N ATOM 198 CE2 TRP A 14 -2.037 0.812 7.407 1.00 0.00 C ATOM 199 CE3 TRP A 14 -0.938 2.288 5.812 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.824 0.262 7.804 1.00 0.00 C ATOM 201 CZ3 TRP A 14 0.283 1.723 6.201 1.00 0.00 C ATOM 202 CH2 TRP A 14 0.343 0.734 7.192 1.00 0.00 C ATOM 0 H TRP A 14 -2.560 3.953 3.596 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.997 1.479 3.778 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.630 4.060 5.316 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.170 3.253 5.538 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.256 1.325 7.189 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -3.601 -0.163 8.482 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.978 3.062 5.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.783 -0.506 8.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 1.195 2.056 5.728 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.301 0.331 7.487 1.00 0.00 H new ATOM 213 N SER A 15 -5.328 4.107 2.346 1.00 0.00 N ATOM 214 CA SER A 15 -6.398 4.577 1.482 1.00 0.00 C ATOM 215 C SER A 15 -6.232 4.054 0.061 1.00 0.00 C ATOM 216 O SER A 15 -7.119 4.241 -0.769 1.00 0.00 O ATOM 217 CB SER A 15 -6.519 6.131 1.510 1.00 0.00 C ATOM 218 OG SER A 15 -5.285 6.793 1.243 1.00 0.00 O ATOM 0 H SER A 15 -4.532 4.745 2.358 1.00 0.00 H new ATOM 0 HA SER A 15 -7.333 4.175 1.872 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.259 6.445 0.774 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.888 6.443 2.487 1.00 0.00 H new ATOM 0 HG SER A 15 -5.421 7.763 1.272 1.00 0.00 H new ATOM 224 N VAL A 16 -5.081 3.378 -0.234 1.00 0.00 N ATOM 225 CA VAL A 16 -4.742 2.813 -1.531 1.00 0.00 C ATOM 226 C VAL A 16 -5.116 1.339 -1.566 1.00 0.00 C ATOM 227 O VAL A 16 -5.490 0.821 -2.617 1.00 0.00 O ATOM 228 CB VAL A 16 -3.262 3.011 -1.878 1.00 0.00 C ATOM 229 CG1 VAL A 16 -2.997 2.678 -3.360 1.00 0.00 C ATOM 230 CG2 VAL A 16 -2.865 4.475 -1.592 1.00 0.00 C ATOM 0 H VAL A 16 -4.355 3.219 0.464 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.316 3.346 -2.289 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.663 2.338 -1.265 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.940 2.826 -3.583 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.267 1.640 -3.554 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.596 3.333 -3.993 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.813 4.621 -1.837 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.475 5.143 -2.200 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.026 4.696 -0.537 1.00 0.00 H new ATOM 240 N CYS A 17 -5.053 0.627 -0.396 1.00 0.00 N ATOM 241 CA CYS A 17 -5.437 -0.773 -0.244 1.00 0.00 C ATOM 242 C CYS A 17 -6.933 -0.930 0.003 1.00 0.00 C ATOM 243 O CYS A 17 -7.478 -2.019 -0.151 1.00 0.00 O ATOM 244 CB CYS A 17 -4.675 -1.406 0.958 1.00 0.00 C ATOM 245 SG CYS A 17 -2.997 -1.944 0.528 1.00 0.00 S ATOM 0 H CYS A 17 -4.723 1.042 0.475 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.180 -1.278 -1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.621 -0.681 1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.240 -2.260 1.331 1.00 0.00 H new ATOM 250 N GLN A 18 -7.617 0.172 0.412 1.00 0.00 N ATOM 251 CA GLN A 18 -9.015 0.250 0.765 1.00 0.00 C ATOM 252 C GLN A 18 -9.884 0.572 -0.431 1.00 0.00 C ATOM 253 O GLN A 18 -11.020 0.104 -0.519 1.00 0.00 O ATOM 254 CB GLN A 18 -9.178 1.327 1.858 1.00 0.00 C ATOM 255 CG GLN A 18 -10.515 1.278 2.602 1.00 0.00 C ATOM 256 CD GLN A 18 -10.563 2.384 3.663 1.00 0.00 C ATOM 257 OE1 GLN A 18 -11.432 3.262 3.611 1.00 0.00 O ATOM 258 NE2 GLN A 18 -9.602 2.335 4.637 1.00 0.00 N ATOM 0 H GLN A 18 -7.153 1.076 0.502 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.342 -0.722 1.135 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.370 1.218 2.581 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.067 2.310 1.401 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.338 1.402 1.898 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.643 0.304 3.074 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -8.908 1.587 4.632 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.580 3.046 5.368 1.00 0.00 H new ATOM 267 N ARG A 19 -9.346 1.387 -1.389 1.00 0.00 N ATOM 268 CA ARG A 19 -10.013 1.834 -2.606 1.00 0.00 C ATOM 269 C ARG A 19 -9.921 0.816 -3.726 1.00 0.00 C ATOM 270 O ARG A 19 -10.793 0.764 -4.593 1.00 0.00 O ATOM 271 CB ARG A 19 -9.609 3.289 -3.006 1.00 0.00 C ATOM 272 CG ARG A 19 -8.507 3.558 -4.060 1.00 0.00 C ATOM 273 CD ARG A 19 -8.923 3.449 -5.545 1.00 0.00 C ATOM 274 NE ARG A 19 -10.206 4.201 -5.809 1.00 0.00 N ATOM 275 CZ ARG A 19 -10.284 5.484 -6.286 1.00 0.00 C ATOM 276 NH1 ARG A 19 -9.160 6.207 -6.555 1.00 0.00 N ATOM 277 NH2 ARG A 19 -11.512 6.044 -6.499 1.00 0.00 N ATOM 0 H ARG A 19 -8.397 1.753 -1.310 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.079 1.898 -2.386 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.514 3.784 -3.359 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.304 3.797 -2.091 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.112 4.559 -3.890 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.690 2.859 -3.884 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.129 3.846 -6.178 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.051 2.400 -5.814 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.083 3.716 -5.617 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.240 5.795 -6.402 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.239 7.160 -6.909 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.358 5.508 -6.303 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.583 6.998 -6.854 1.00 0.00 H new ATOM 291 N LEU A 20 -8.847 -0.024 -3.718 1.00 0.00 N ATOM 292 CA LEU A 20 -8.546 -1.054 -4.692 1.00 0.00 C ATOM 293 C LEU A 20 -9.181 -2.370 -4.287 1.00 0.00 C ATOM 294 O LEU A 20 -9.774 -3.056 -5.118 1.00 0.00 O ATOM 295 CB LEU A 20 -7.010 -1.196 -4.867 1.00 0.00 C ATOM 296 CG LEU A 20 -6.525 -2.282 -5.860 1.00 0.00 C ATOM 297 CD1 LEU A 20 -7.116 -2.142 -7.278 1.00 0.00 C ATOM 298 CD2 LEU A 20 -4.991 -2.347 -5.923 1.00 0.00 C ATOM 0 H LEU A 20 -8.144 0.022 -2.981 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.969 -0.765 -5.654 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.613 -0.234 -5.193 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.573 -1.407 -3.891 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.904 -3.222 -5.459 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.729 -2.938 -7.914 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.203 -2.213 -7.228 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.835 -1.175 -7.696 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.688 -3.120 -6.630 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.599 -1.384 -6.249 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.596 -2.584 -4.935 1.00 0.00 H new ATOM 310 N HIS A 21 -9.054 -2.751 -2.986 1.00 0.00 N ATOM 311 CA HIS A 21 -9.548 -3.992 -2.442 1.00 0.00 C ATOM 312 C HIS A 21 -10.490 -3.610 -1.323 1.00 0.00 C ATOM 313 O HIS A 21 -11.517 -2.975 -1.560 1.00 0.00 O ATOM 314 CB HIS A 21 -8.384 -4.899 -1.956 1.00 0.00 C ATOM 315 CG HIS A 21 -7.427 -5.282 -3.050 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.663 -6.270 -3.982 1.00 0.00 N ATOM 317 CD2 HIS A 21 -6.191 -4.786 -3.340 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.563 -6.328 -4.775 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.644 -5.449 -4.424 1.00 0.00 N ATOM 0 H HIS A 21 -8.588 -2.169 -2.290 1.00 0.00 H new ATOM 0 HA HIS A 21 -10.070 -4.582 -3.195 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.836 -4.382 -1.168 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.799 -5.804 -1.514 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.706 -3.987 -2.799 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.453 -7.016 -5.600 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.733 -5.293 -4.856 1.00 0.00 H new ATOM 327 N ASN A 22 -10.137 -4.005 -0.077 1.00 0.00 N ATOM 328 CA ASN A 22 -10.911 -3.802 1.129 1.00 0.00 C ATOM 329 C ASN A 22 -10.017 -4.273 2.253 1.00 0.00 C ATOM 330 O ASN A 22 -10.320 -5.239 2.953 1.00 0.00 O ATOM 331 CB ASN A 22 -12.344 -4.460 1.171 1.00 0.00 C ATOM 332 CG ASN A 22 -12.418 -5.978 0.875 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.561 -6.783 1.803 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.348 -6.354 -0.436 1.00 0.00 N ATOM 0 H ASN A 22 -9.261 -4.495 0.102 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.175 -2.747 1.205 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.771 -4.284 2.158 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.978 -3.941 0.452 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.414 -7.340 -0.688 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.229 -5.649 -1.163 1.00 0.00 H new ATOM 341 N THR A 23 -8.859 -3.589 2.437 1.00 0.00 N ATOM 342 CA THR A 23 -7.842 -3.965 3.399 1.00 0.00 C ATOM 343 C THR A 23 -7.269 -2.674 3.953 1.00 0.00 C ATOM 344 O THR A 23 -7.350 -1.605 3.350 1.00 0.00 O ATOM 345 CB THR A 23 -6.839 -5.040 2.879 1.00 0.00 C ATOM 346 OG1 THR A 23 -5.563 -5.060 3.510 1.00 0.00 O ATOM 347 CG2 THR A 23 -6.591 -5.012 1.366 1.00 0.00 C ATOM 0 H THR A 23 -8.621 -2.752 1.904 1.00 0.00 H new ATOM 0 HA THR A 23 -8.264 -4.522 4.235 1.00 0.00 H new ATOM 0 HB THR A 23 -7.381 -5.945 3.153 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.066 -5.853 3.218 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.881 -5.795 1.099 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.531 -5.180 0.840 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.185 -4.041 1.082 1.00 0.00 H new ATOM 355 N SER A 24 -6.681 -2.805 5.170 1.00 0.00 N ATOM 356 CA SER A 24 -6.080 -1.771 5.976 1.00 0.00 C ATOM 357 C SER A 24 -4.862 -2.431 6.603 1.00 0.00 C ATOM 358 O SER A 24 -4.509 -2.167 7.751 1.00 0.00 O ATOM 359 CB SER A 24 -7.067 -1.173 7.029 1.00 0.00 C ATOM 360 OG SER A 24 -7.764 -2.167 7.776 1.00 0.00 O ATOM 0 H SER A 24 -6.623 -3.715 5.626 1.00 0.00 H new ATOM 0 HA SER A 24 -5.800 -0.903 5.380 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.511 -0.535 7.716 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.791 -0.538 6.519 1.00 0.00 H new ATOM 0 HG SER A 24 -8.364 -1.733 8.418 1.00 0.00 H new ATOM 366 N ARG A 25 -4.198 -3.337 5.829 1.00 0.00 N ATOM 367 CA ARG A 25 -2.935 -3.967 6.133 1.00 0.00 C ATOM 368 C ARG A 25 -2.232 -3.922 4.800 1.00 0.00 C ATOM 369 O ARG A 25 -2.601 -4.605 3.847 1.00 0.00 O ATOM 370 CB ARG A 25 -2.975 -5.397 6.760 1.00 0.00 C ATOM 371 CG ARG A 25 -3.977 -6.403 6.168 1.00 0.00 C ATOM 372 CD ARG A 25 -5.393 -6.243 6.743 1.00 0.00 C ATOM 373 NE ARG A 25 -6.397 -6.826 5.780 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.668 -7.183 6.143 1.00 0.00 C ATOM 375 NH1 ARG A 25 -8.077 -7.118 7.443 1.00 0.00 N ATOM 376 NH2 ARG A 25 -8.544 -7.597 5.180 1.00 0.00 N ATOM 0 H ARG A 25 -4.574 -3.646 4.932 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.428 -3.442 6.943 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.977 -5.828 6.679 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.191 -5.292 7.823 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.013 -6.278 5.086 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.624 -7.416 6.361 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.464 -6.746 7.707 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.609 -5.189 6.916 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.115 -6.961 4.809 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.431 -6.799 8.165 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.028 -7.389 7.692 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.248 -7.637 4.205 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.494 -7.866 5.436 1.00 0.00 H new ATOM 390 N GLY A 26 -1.215 -3.041 4.702 1.00 0.00 N ATOM 391 CA GLY A 26 -0.578 -2.696 3.458 1.00 0.00 C ATOM 392 C GLY A 26 0.306 -1.542 3.768 1.00 0.00 C ATOM 393 O GLY A 26 -0.142 -0.550 4.335 1.00 0.00 O ATOM 0 H GLY A 26 -0.823 -2.554 5.508 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.004 -3.535 3.066 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.315 -2.432 2.700 1.00 0.00 H new ATOM 397 N LYS A 27 1.607 -1.669 3.408 1.00 0.00 N ATOM 398 CA LYS A 27 2.699 -0.806 3.795 1.00 0.00 C ATOM 399 C LYS A 27 3.343 -0.413 2.495 1.00 0.00 C ATOM 400 O LYS A 27 2.657 -0.269 1.485 1.00 0.00 O ATOM 401 CB LYS A 27 3.719 -1.520 4.728 1.00 0.00 C ATOM 402 CG LYS A 27 3.092 -2.092 6.010 1.00 0.00 C ATOM 403 CD LYS A 27 4.113 -2.831 6.884 1.00 0.00 C ATOM 404 CE LYS A 27 3.489 -3.441 8.144 1.00 0.00 C ATOM 405 NZ LYS A 27 4.504 -4.178 8.932 1.00 0.00 N ATOM 0 H LYS A 27 1.918 -2.429 2.803 1.00 0.00 H new ATOM 0 HA LYS A 27 2.345 0.050 4.369 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.197 -2.329 4.176 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.503 -0.814 5.002 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.646 -1.281 6.585 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.286 -2.775 5.743 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.581 -3.621 6.297 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.903 -2.139 7.175 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.050 -2.653 8.755 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.680 -4.115 7.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.058 -4.582 9.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.904 -4.944 8.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.263 -3.526 9.217 1.00 0.00 H new ATOM 419 N CYS A 28 4.686 -0.228 2.484 1.00 0.00 N ATOM 420 CA CYS A 28 5.400 0.227 1.313 1.00 0.00 C ATOM 421 C CYS A 28 6.807 -0.270 1.448 1.00 0.00 C ATOM 422 O CYS A 28 7.178 -0.866 2.459 1.00 0.00 O ATOM 423 CB CYS A 28 5.235 1.791 1.122 1.00 0.00 C ATOM 424 SG CYS A 28 6.540 2.990 1.573 1.00 0.00 S ATOM 0 H CYS A 28 5.283 -0.395 3.294 1.00 0.00 H new ATOM 0 HA CYS A 28 4.995 -0.178 0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.017 1.953 0.066 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.344 2.079 1.679 1.00 0.00 H new ATOM 429 N MET A 29 7.630 -0.027 0.390 1.00 0.00 N ATOM 430 CA MET A 29 9.004 -0.461 0.269 1.00 0.00 C ATOM 431 C MET A 29 9.859 0.780 0.402 1.00 0.00 C ATOM 432 O MET A 29 9.637 1.591 1.300 1.00 0.00 O ATOM 433 CB MET A 29 9.215 -1.244 -1.056 1.00 0.00 C ATOM 434 CG MET A 29 10.379 -2.250 -0.997 1.00 0.00 C ATOM 435 SD MET A 29 10.654 -3.128 -2.565 1.00 0.00 S ATOM 436 CE MET A 29 12.115 -4.042 -1.989 1.00 0.00 C ATOM 0 H MET A 29 7.316 0.502 -0.424 1.00 0.00 H new ATOM 0 HA MET A 29 9.289 -1.167 1.049 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.297 -1.777 -1.304 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.399 -0.534 -1.863 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.292 -1.723 -0.719 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.180 -2.979 -0.211 1.00 0.00 H new ATOM 0 HE1 MET A 29 12.488 -4.676 -2.793 1.00 0.00 H new ATOM 0 HE2 MET A 29 12.892 -3.337 -1.693 1.00 0.00 H new ATOM 0 HE3 MET A 29 11.843 -4.662 -1.135 1.00 0.00 H new ATOM 446 N ASN A 30 10.849 0.977 -0.508 1.00 0.00 N ATOM 447 CA ASN A 30 11.720 2.142 -0.580 1.00 0.00 C ATOM 448 C ASN A 30 11.119 3.299 -1.367 1.00 0.00 C ATOM 449 O ASN A 30 11.349 4.460 -1.033 1.00 0.00 O ATOM 450 CB ASN A 30 13.161 1.780 -1.072 1.00 0.00 C ATOM 451 CG ASN A 30 13.177 0.819 -2.281 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.785 1.179 -3.398 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.659 -0.438 -2.037 1.00 0.00 N ATOM 0 H ASN A 30 11.057 0.291 -1.233 1.00 0.00 H new ATOM 0 HA ASN A 30 11.814 2.498 0.446 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.686 2.697 -1.340 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.713 1.326 -0.250 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.706 -1.122 -2.792 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.972 -0.691 -1.100 1.00 0.00 H new ATOM 460 N LYS A 31 10.362 2.992 -2.449 1.00 0.00 N ATOM 461 CA LYS A 31 9.901 3.962 -3.425 1.00 0.00 C ATOM 462 C LYS A 31 8.461 3.755 -3.829 1.00 0.00 C ATOM 463 O LYS A 31 7.952 4.581 -4.583 1.00 0.00 O ATOM 464 CB LYS A 31 10.736 3.893 -4.736 1.00 0.00 C ATOM 465 CG LYS A 31 12.176 4.418 -4.597 1.00 0.00 C ATOM 466 CD LYS A 31 13.085 4.183 -5.821 1.00 0.00 C ATOM 467 CE LYS A 31 12.785 5.042 -7.065 1.00 0.00 C ATOM 468 NZ LYS A 31 11.603 4.562 -7.821 1.00 0.00 N ATOM 0 H LYS A 31 10.059 2.040 -2.655 1.00 0.00 H new ATOM 0 HA LYS A 31 10.014 4.926 -2.929 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.770 2.858 -5.077 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.225 4.467 -5.509 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.137 5.488 -4.394 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.635 3.946 -3.728 1.00 0.00 H new ATOM 0 HD2 LYS A 31 14.117 4.363 -5.521 1.00 0.00 H new ATOM 0 HD3 LYS A 31 13.014 3.133 -6.104 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.619 6.074 -6.757 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.656 5.041 -7.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.757 4.712 -8.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.462 3.548 -7.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.759 5.089 -7.518 1.00 0.00 H new ATOM 482 N LYS A 32 7.763 2.659 -3.414 1.00 0.00 N ATOM 483 CA LYS A 32 6.514 2.281 -4.040 1.00 0.00 C ATOM 484 C LYS A 32 5.603 1.715 -3.005 1.00 0.00 C ATOM 485 O LYS A 32 6.051 1.207 -1.981 1.00 0.00 O ATOM 486 CB LYS A 32 6.675 1.308 -5.227 1.00 0.00 C ATOM 487 CG LYS A 32 7.170 -0.102 -4.878 1.00 0.00 C ATOM 488 CD LYS A 32 7.670 -0.839 -6.121 1.00 0.00 C ATOM 489 CE LYS A 32 8.193 -2.243 -5.800 1.00 0.00 C ATOM 490 NZ LYS A 32 8.735 -2.897 -7.012 1.00 0.00 N ATOM 0 H LYS A 32 8.060 2.045 -2.656 1.00 0.00 H new ATOM 0 HA LYS A 32 6.084 3.185 -4.472 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.713 1.219 -5.732 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.370 1.749 -5.941 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.973 -0.036 -4.144 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.362 -0.670 -4.417 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.859 -0.914 -6.846 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.464 -0.257 -6.590 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.970 -2.180 -5.038 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.388 -2.849 -5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.083 -3.846 -6.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.985 -2.976 -7.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.518 -2.328 -7.392 1.00 0.00 H new HETATM 504 N ABA A 33 4.270 1.778 -3.286 1.00 0.00 N HETATM 505 CA ABA A 33 3.181 1.387 -2.422 1.00 0.00 C HETATM 506 C ABA A 33 2.902 -0.074 -2.665 1.00 0.00 C HETATM 507 O ABA A 33 3.014 -0.549 -3.793 1.00 0.00 O HETATM 508 CB ABA A 33 1.958 2.278 -2.743 1.00 0.00 C HETATM 509 CG ABA A 33 0.727 2.032 -1.875 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.977 2.214 -0.830 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.398 1.000 -1.995 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.074 2.706 -2.180 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.683 2.127 -3.787 1.00 0.00 H new HETATM 0 HB2 ABA A 33 2.253 3.322 -2.639 1.00 0.00 H new HETATM 0 HA ABA A 33 3.423 1.521 -1.368 1.00 0.00 H new ATOM 517 N ARG A 34 2.557 -0.819 -1.586 1.00 0.00 N ATOM 518 CA ARG A 34 2.324 -2.245 -1.629 1.00 0.00 C ATOM 519 C ARG A 34 1.099 -2.512 -0.795 1.00 0.00 C ATOM 520 O ARG A 34 0.494 -1.595 -0.241 1.00 0.00 O ATOM 521 CB ARG A 34 3.551 -3.081 -1.168 1.00 0.00 C ATOM 522 CG ARG A 34 3.814 -4.273 -2.107 1.00 0.00 C ATOM 523 CD ARG A 34 4.753 -5.343 -1.538 1.00 0.00 C ATOM 524 NE ARG A 34 6.061 -4.708 -1.151 1.00 0.00 N ATOM 525 CZ ARG A 34 7.144 -5.452 -0.768 1.00 0.00 C ATOM 526 NH1 ARG A 34 7.121 -6.813 -0.869 1.00 0.00 N ATOM 527 NH2 ARG A 34 8.245 -4.830 -0.260 1.00 0.00 N ATOM 0 H ARG A 34 2.436 -0.419 -0.656 1.00 0.00 H new ATOM 0 HA ARG A 34 2.164 -2.563 -2.659 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.434 -2.443 -1.134 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.383 -3.446 -0.155 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.861 -4.740 -2.354 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.236 -3.897 -3.039 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.296 -5.818 -0.670 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.921 -6.125 -2.278 1.00 0.00 H new ATOM 0 HE ARG A 34 6.143 -3.692 -1.175 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.292 -7.283 -1.232 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.933 -7.360 -0.581 1.00 0.00 H new ATOM 0 HH21 ARG A 34 8.259 -3.814 -0.167 1.00 0.00 H new ATOM 0 HH22 ARG A 34 9.055 -5.380 0.027 1.00 0.00 H new ATOM 541 N CYS A 35 0.702 -3.805 -0.711 1.00 0.00 N ATOM 542 CA CYS A 35 -0.457 -4.263 0.008 1.00 0.00 C ATOM 543 C CYS A 35 -0.046 -5.601 0.554 1.00 0.00 C ATOM 544 O CYS A 35 0.823 -6.275 0.001 1.00 0.00 O ATOM 545 CB CYS A 35 -1.748 -4.323 -0.857 1.00 0.00 C ATOM 546 SG CYS A 35 -3.240 -3.923 0.108 1.00 0.00 S ATOM 0 H CYS A 35 1.213 -4.563 -1.165 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.741 -3.567 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.658 -3.626 -1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.851 -5.320 -1.285 1.00 0.00 H new ATOM 551 N TYR A 36 -0.655 -5.987 1.696 1.00 0.00 N ATOM 552 CA TYR A 36 -0.195 -7.075 2.533 1.00 0.00 C ATOM 553 C TYR A 36 -1.413 -7.794 3.053 1.00 0.00 C ATOM 554 O TYR A 36 -1.628 -7.908 4.259 1.00 0.00 O ATOM 555 CB TYR A 36 0.703 -6.540 3.686 1.00 0.00 C ATOM 556 CG TYR A 36 2.144 -6.420 3.259 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.874 -7.572 2.919 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.798 -5.176 3.252 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.240 -7.487 2.619 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.160 -5.082 2.938 1.00 0.00 C ATOM 561 CZ TYR A 36 4.886 -6.243 2.646 1.00 0.00 C ATOM 562 OH TYR A 36 6.275 -6.163 2.407 1.00 0.00 O ATOM 0 H TYR A 36 -1.495 -5.531 2.054 1.00 0.00 H new ATOM 0 HA TYR A 36 0.422 -7.769 1.963 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.337 -5.566 4.011 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.632 -7.209 4.543 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.378 -8.531 2.889 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.243 -4.281 3.492 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.795 -8.379 2.367 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.648 -4.119 2.921 1.00 0.00 H new ATOM 0 HH TYR A 36 6.563 -5.228 2.461 1.00 0.00 H new ATOM 572 N SER A 37 -2.213 -8.331 2.098 1.00 0.00 N ATOM 573 CA SER A 37 -3.285 -9.297 2.274 1.00 0.00 C ATOM 574 C SER A 37 -4.470 -8.750 3.086 1.00 0.00 C ATOM 575 O SER A 37 -4.512 -9.004 4.322 1.00 0.00 O ATOM 576 CB SER A 37 -2.837 -10.668 2.850 1.00 0.00 C ATOM 577 OG SER A 37 -1.835 -11.258 2.031 1.00 0.00 O ATOM 578 OXT SER A 37 -5.330 -8.058 2.484 1.00 0.00 O ATOM 0 H SER A 37 -2.103 -8.069 1.118 1.00 0.00 H new ATOM 0 HA SER A 37 -3.620 -9.478 1.253 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.454 -10.535 3.862 1.00 0.00 H new ATOM 0 HB3 SER A 37 -3.695 -11.336 2.920 1.00 0.00 H new ATOM 0 HG SER A 37 -1.566 -12.120 2.413 1.00 0.00 H new TER 584 SER A 37