USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 282 hydrogens (6 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 Set 1.1: A 8 THR OG1 : rot 87:sc= 0.568 USER MOD Set 1.2: A 12 GLN : amide:sc= 0.302 K(o=0.87,f=-0.48) USER MOD Set 2.1: A 4 GLN : amide:sc= 0.132 K(o=0.72,f=-5!) USER MOD Set 2.2: A 32 LYS NZ :NH3+ -150:sc= 0.588 (180deg=-0.413) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.993 (180deg=-0.993) USER MOD Single : A 3 THR OG1 : rot -90:sc=-0.000385 USER MOD Single : A 6 SER OG : rot -71:sc= 0.0585 USER MOD Single : A 10 SER OG : rot 180:sc= 0.442 USER MOD Single : A 11 ASN : amide:sc= -1.17 K(o=-1.2,f=-2.1) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.0538 (180deg=-0.412) USER MOD Single : A 21 HIS : no HD1:sc= -0.507 X(o=-0.51,f=-0.11) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot -82:sc= 0.178 USER MOD Single : A 24 ASN : amide:sc= -1.18 K(o=-1.2,f=-1.8) 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 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -111:sc= 0.0813 (180deg=0) USER MOD Single : A 36 TYR OH : rot 125:sc= 0.356 USER MOD Single : A 37 SER OG : rot -26:sc= 0.739 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.319 0.918 0.926 1.00 1.00 N HETATM 2 CA PCA A 1 1.216 0.266 -0.057 1.00 1.00 C HETATM 3 CB PCA A 1 0.761 -1.195 -0.015 1.00 1.00 C HETATM 4 CG PCA A 1 0.282 -1.340 1.443 1.00 1.00 C HETATM 5 CD PCA A 1 -0.212 0.076 1.762 1.00 1.00 C HETATM 6 OE PCA A 1 -0.982 0.348 2.662 1.00 1.00 O HETATM 7 C PCA A 1 1.100 0.941 -1.432 1.00 1.00 C HETATM 8 O PCA A 1 0.813 0.302 -2.426 1.00 1.00 O HETATM 0 H2 PCA A 1 0.413 0.446 1.848 1.00 1.00 H new HETATM 0 HA PCA A 1 2.280 0.348 0.165 1.00 1.00 H new HETATM 0 HB2 PCA A 1 -0.038 -1.394 -0.729 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.574 -1.882 -0.248 1.00 1.00 H new HETATM 0 HG2 PCA A 1 -0.512 -2.080 1.539 1.00 1.00 H new HETATM 0 HG3 PCA A 1 1.088 -1.650 2.108 1.00 1.00 H new ATOM 15 N PHE A 2 1.333 2.230 -1.397 1.00 1.00 N ATOM 16 CA PHE A 2 1.291 3.143 -2.594 1.00 1.00 C ATOM 17 C PHE A 2 1.398 2.503 -3.990 1.00 1.00 C ATOM 18 O PHE A 2 2.238 1.661 -4.245 1.00 1.00 O ATOM 19 CB PHE A 2 2.419 4.181 -2.432 1.00 1.00 C ATOM 20 CG PHE A 2 2.532 5.122 -3.644 1.00 1.00 C ATOM 21 CD1 PHE A 2 1.441 5.855 -4.038 1.00 1.00 C ATOM 22 CD2 PHE A 2 3.714 5.250 -4.350 1.00 1.00 C ATOM 23 CE1 PHE A 2 1.510 6.710 -5.117 1.00 1.00 C ATOM 24 CE2 PHE A 2 3.793 6.102 -5.433 1.00 1.00 C ATOM 25 CZ PHE A 2 2.689 6.834 -5.817 1.00 1.00 C ATOM 0 H PHE A 2 1.566 2.719 -0.533 1.00 1.00 H new ATOM 0 HA PHE A 2 0.286 3.565 -2.586 1.00 1.00 H new ATOM 0 HB2 PHE A 2 2.239 4.771 -1.533 1.00 1.00 H new ATOM 0 HB3 PHE A 2 3.367 3.663 -2.289 1.00 1.00 H new ATOM 0 HD1 PHE A 2 0.513 5.760 -3.494 1.00 1.00 H new ATOM 0 HD2 PHE A 2 4.581 4.679 -4.052 1.00 1.00 H new ATOM 0 HE1 PHE A 2 0.642 7.281 -5.412 1.00 1.00 H new ATOM 0 HE2 PHE A 2 4.720 6.195 -5.980 1.00 1.00 H new ATOM 0 HZ PHE A 2 2.749 7.502 -6.664 1.00 1.00 H new ATOM 35 N THR A 3 0.516 2.956 -4.840 1.00 1.00 N ATOM 36 CA THR A 3 0.435 2.483 -6.254 1.00 1.00 C ATOM 37 C THR A 3 0.221 3.661 -7.198 1.00 1.00 C ATOM 38 O THR A 3 0.103 4.799 -6.786 1.00 1.00 O ATOM 39 CB THR A 3 -0.732 1.486 -6.403 1.00 1.00 C ATOM 40 OG1 THR A 3 -1.833 2.119 -5.758 1.00 1.00 O ATOM 41 CG2 THR A 3 -0.441 0.181 -5.634 1.00 1.00 C ATOM 0 H THR A 3 -0.179 3.663 -4.602 1.00 1.00 H new ATOM 0 HA THR A 3 1.373 1.990 -6.511 1.00 1.00 H new ATOM 0 HB THR A 3 -0.904 1.241 -7.451 1.00 1.00 H new ATOM 0 HG1 THR A 3 -1.848 1.864 -4.812 1.00 1.00 H new ATOM 0 HG21 THR A 3 -1.278 -0.506 -5.754 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.465 -0.279 -6.028 1.00 1.00 H new ATOM 0 HG23 THR A 3 -0.304 0.405 -4.576 1.00 1.00 H new ATOM 49 N GLN A 4 0.173 3.313 -8.454 1.00 1.00 N ATOM 50 CA GLN A 4 -0.028 4.284 -9.546 1.00 1.00 C ATOM 51 C GLN A 4 -1.427 3.975 -10.108 1.00 1.00 C ATOM 52 O GLN A 4 -1.665 3.963 -11.301 1.00 1.00 O ATOM 53 CB GLN A 4 1.083 4.057 -10.583 1.00 1.00 C ATOM 54 CG GLN A 4 1.505 5.384 -11.217 1.00 1.00 C ATOM 55 CD GLN A 4 0.350 6.098 -11.941 1.00 1.00 C ATOM 56 OE1 GLN A 4 -0.586 6.577 -11.334 1.00 1.00 O ATOM 57 NE2 GLN A 4 0.379 6.186 -13.242 1.00 1.00 N ATOM 0 H GLN A 4 0.270 2.349 -8.772 1.00 1.00 H new ATOM 0 HA GLN A 4 0.024 5.328 -9.235 1.00 1.00 H new ATOM 0 HB2 GLN A 4 1.942 3.586 -10.106 1.00 1.00 H new ATOM 0 HB3 GLN A 4 0.733 3.373 -11.356 1.00 1.00 H new ATOM 0 HG2 GLN A 4 1.902 6.040 -10.443 1.00 1.00 H new ATOM 0 HG3 GLN A 4 2.313 5.201 -11.925 1.00 1.00 H new ATOM 0 HE21 GLN A 4 1.160 5.787 -13.763 1.00 1.00 H new ATOM 0 HE22 GLN A 4 -0.379 6.653 -13.739 1.00 1.00 H new ATOM 66 N GLU A 5 -2.310 3.733 -9.174 1.00 1.00 N ATOM 67 CA GLU A 5 -3.740 3.414 -9.489 1.00 1.00 C ATOM 68 C GLU A 5 -4.489 4.741 -9.295 1.00 1.00 C ATOM 69 O GLU A 5 -3.967 5.642 -8.666 1.00 1.00 O ATOM 70 CB GLU A 5 -4.230 2.345 -8.489 1.00 1.00 C ATOM 71 CG GLU A 5 -5.171 1.292 -9.129 1.00 1.00 C ATOM 72 CD GLU A 5 -6.413 1.936 -9.770 1.00 1.00 C ATOM 73 OE1 GLU A 5 -7.362 2.142 -9.033 1.00 1.00 O ATOM 74 OE2 GLU A 5 -6.340 2.191 -10.962 1.00 1.00 O ATOM 0 H GLU A 5 -2.095 3.743 -8.177 1.00 1.00 H new ATOM 0 HA GLU A 5 -3.892 3.022 -10.494 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -3.367 1.837 -8.059 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -4.752 2.837 -7.668 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -4.624 0.730 -9.886 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -5.486 0.578 -8.368 1.00 1.00 H new ATOM 81 N SER A 6 -5.681 4.828 -9.828 1.00 1.00 N ATOM 82 CA SER A 6 -6.500 6.048 -9.717 1.00 1.00 C ATOM 83 C SER A 6 -7.683 5.933 -8.756 1.00 1.00 C ATOM 84 O SER A 6 -8.110 4.860 -8.376 1.00 1.00 O ATOM 85 CB SER A 6 -6.991 6.380 -11.110 1.00 1.00 C ATOM 86 OG SER A 6 -5.809 6.657 -11.849 1.00 1.00 O ATOM 0 H SER A 6 -6.124 4.072 -10.350 1.00 1.00 H new ATOM 0 HA SER A 6 -5.875 6.835 -9.295 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.544 5.547 -11.544 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.663 7.238 -11.100 1.00 1.00 H new ATOM 0 HG SER A 6 -5.434 7.514 -11.557 1.00 1.00 H new ATOM 92 N CYS A 7 -8.152 7.101 -8.411 1.00 1.00 N ATOM 93 CA CYS A 7 -9.307 7.286 -7.481 1.00 1.00 C ATOM 94 C CYS A 7 -10.220 8.394 -7.976 1.00 1.00 C ATOM 95 O CYS A 7 -9.966 9.075 -8.947 1.00 1.00 O ATOM 96 CB CYS A 7 -8.748 7.636 -6.111 1.00 1.00 C ATOM 97 SG CYS A 7 -7.532 8.976 -6.105 1.00 1.00 S ATOM 0 H CYS A 7 -7.761 7.979 -8.754 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.897 6.371 -7.429 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.575 7.912 -5.457 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.288 6.745 -5.684 1.00 1.00 H new ATOM 102 N THR A 8 -11.279 8.493 -7.234 1.00 1.00 N ATOM 103 CA THR A 8 -12.357 9.492 -7.453 1.00 1.00 C ATOM 104 C THR A 8 -12.389 10.205 -6.099 1.00 1.00 C ATOM 105 O THR A 8 -12.409 11.418 -6.015 1.00 1.00 O ATOM 106 CB THR A 8 -13.683 8.793 -7.727 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.437 7.969 -8.860 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.766 9.796 -8.173 1.00 1.00 C ATOM 0 H THR A 8 -11.451 7.883 -6.435 1.00 1.00 H new ATOM 0 HA THR A 8 -12.192 10.155 -8.302 1.00 1.00 H new ATOM 0 HB THR A 8 -14.020 8.270 -6.832 1.00 1.00 H new ATOM 0 HG1 THR A 8 -13.084 7.104 -8.565 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.699 9.265 -8.360 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.921 10.537 -7.388 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.444 10.297 -9.086 1.00 1.00 H new ATOM 116 N ALA A 9 -12.391 9.374 -5.083 1.00 1.00 N ATOM 117 CA ALA A 9 -12.418 9.838 -3.663 1.00 1.00 C ATOM 118 C ALA A 9 -11.413 9.024 -2.836 1.00 1.00 C ATOM 119 O ALA A 9 -10.868 8.042 -3.302 1.00 1.00 O ATOM 120 CB ALA A 9 -13.837 9.644 -3.120 1.00 1.00 C ATOM 0 H ALA A 9 -12.374 8.359 -5.187 1.00 1.00 H new ATOM 0 HA ALA A 9 -12.142 10.891 -3.601 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.878 9.977 -2.083 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.538 10.228 -3.717 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.106 8.589 -3.173 1.00 1.00 H new ATOM 126 N SER A 10 -11.207 9.466 -1.622 1.00 1.00 N ATOM 127 CA SER A 10 -10.276 8.801 -0.679 1.00 1.00 C ATOM 128 C SER A 10 -11.026 7.550 -0.203 1.00 1.00 C ATOM 129 O SER A 10 -10.510 6.447 -0.147 1.00 1.00 O ATOM 130 CB SER A 10 -10.008 9.770 0.463 1.00 1.00 C ATOM 131 OG SER A 10 -9.313 10.847 -0.149 1.00 1.00 O ATOM 0 H SER A 10 -11.666 10.292 -1.238 1.00 1.00 H new ATOM 0 HA SER A 10 -9.315 8.525 -1.113 1.00 1.00 H new ATOM 0 HB2 SER A 10 -10.936 10.107 0.926 1.00 1.00 H new ATOM 0 HB3 SER A 10 -9.411 9.305 1.248 1.00 1.00 H new ATOM 0 HG SER A 10 -9.101 11.525 0.526 1.00 1.00 H new ATOM 137 N ASN A 11 -12.262 7.818 0.127 1.00 1.00 N ATOM 138 CA ASN A 11 -13.204 6.777 0.610 1.00 1.00 C ATOM 139 C ASN A 11 -13.229 5.618 -0.386 1.00 1.00 C ATOM 140 O ASN A 11 -13.385 4.467 -0.030 1.00 1.00 O ATOM 141 CB ASN A 11 -14.584 7.419 0.753 1.00 1.00 C ATOM 142 CG ASN A 11 -15.599 6.434 1.354 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.912 5.407 0.786 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.137 6.715 2.509 1.00 1.00 N ATOM 0 H ASN A 11 -12.667 8.753 0.078 1.00 1.00 H new ATOM 0 HA ASN A 11 -12.893 6.380 1.576 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.512 8.303 1.387 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.934 7.755 -0.223 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -16.813 6.075 2.926 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -15.882 7.575 2.995 1.00 1.00 H new ATOM 151 N GLN A 12 -13.059 6.000 -1.624 1.00 1.00 N ATOM 152 CA GLN A 12 -13.049 5.039 -2.748 1.00 1.00 C ATOM 153 C GLN A 12 -11.642 4.449 -2.851 1.00 1.00 C ATOM 154 O GLN A 12 -11.494 3.271 -3.108 1.00 1.00 O ATOM 155 CB GLN A 12 -13.388 5.773 -4.042 1.00 1.00 C ATOM 156 CG GLN A 12 -13.623 4.772 -5.189 1.00 1.00 C ATOM 157 CD GLN A 12 -13.642 5.551 -6.506 1.00 1.00 C ATOM 158 OE1 GLN A 12 -12.619 6.006 -6.979 1.00 1.00 O ATOM 159 NE2 GLN A 12 -14.774 5.733 -7.125 1.00 1.00 N ATOM 0 H GLN A 12 -12.923 6.972 -1.903 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.782 4.249 -2.583 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -14.279 6.384 -3.897 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.576 6.451 -4.305 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -12.835 4.019 -5.204 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.566 4.244 -5.046 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.636 5.354 -6.733 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -14.798 6.255 -8.001 1.00 1.00 H new ATOM 168 N CYS A 13 -10.656 5.290 -2.642 1.00 1.00 N ATOM 169 CA CYS A 13 -9.232 4.827 -2.723 1.00 1.00 C ATOM 170 C CYS A 13 -9.032 3.639 -1.791 1.00 1.00 C ATOM 171 O CYS A 13 -8.203 2.791 -2.047 1.00 1.00 O ATOM 172 CB CYS A 13 -8.273 5.965 -2.326 1.00 1.00 C ATOM 173 SG CYS A 13 -6.507 5.564 -2.243 1.00 1.00 S ATOM 0 H CYS A 13 -10.776 6.278 -2.419 1.00 1.00 H new ATOM 0 HA CYS A 13 -9.015 4.530 -3.749 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.402 6.780 -3.038 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.581 6.342 -1.351 1.00 1.00 H new ATOM 178 N TRP A 14 -9.805 3.624 -0.731 1.00 1.00 N ATOM 179 CA TRP A 14 -9.714 2.508 0.256 1.00 1.00 C ATOM 180 C TRP A 14 -9.969 1.182 -0.473 1.00 1.00 C ATOM 181 O TRP A 14 -9.221 0.230 -0.352 1.00 1.00 O ATOM 182 CB TRP A 14 -10.778 2.653 1.345 1.00 1.00 C ATOM 183 CG TRP A 14 -10.670 3.975 2.104 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.553 4.731 2.240 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.680 4.560 2.773 1.00 1.00 C ATOM 186 NE1 TRP A 14 -9.959 5.735 2.992 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.227 5.728 3.370 1.00 1.00 C ATOM 188 CE3 TRP A 14 -13.007 4.162 2.920 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.103 6.507 4.123 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.884 4.939 3.672 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.432 6.113 4.274 1.00 1.00 C ATOM 0 H TRP A 14 -10.496 4.340 -0.509 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.724 2.531 0.711 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.767 2.578 0.893 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.686 1.826 2.049 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.569 4.554 1.831 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.324 6.483 3.270 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.355 3.253 2.452 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.753 7.416 4.590 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.913 4.633 3.789 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.111 6.717 4.857 1.00 1.00 H new ATOM 202 N SER A 15 -11.049 1.198 -1.215 1.00 1.00 N ATOM 203 CA SER A 15 -11.493 0.025 -2.009 1.00 1.00 C ATOM 204 C SER A 15 -10.392 -0.387 -2.982 1.00 1.00 C ATOM 205 O SER A 15 -10.069 -1.552 -3.100 1.00 1.00 O ATOM 206 CB SER A 15 -12.775 0.393 -2.783 1.00 1.00 C ATOM 207 OG SER A 15 -13.137 -0.808 -3.450 1.00 1.00 O ATOM 0 H SER A 15 -11.659 2.011 -1.301 1.00 1.00 H new ATOM 0 HA SER A 15 -11.702 -0.812 -1.342 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.564 0.728 -2.110 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.595 1.202 -3.490 1.00 1.00 H new ATOM 0 HG SER A 15 -13.954 -0.660 -3.971 1.00 1.00 H new ATOM 213 N ILE A 16 -9.854 0.605 -3.645 1.00 1.00 N ATOM 214 CA ILE A 16 -8.764 0.354 -4.633 1.00 1.00 C ATOM 215 C ILE A 16 -7.575 -0.282 -3.911 1.00 1.00 C ATOM 216 O ILE A 16 -6.966 -1.186 -4.437 1.00 1.00 O ATOM 217 CB ILE A 16 -8.365 1.700 -5.309 1.00 1.00 C ATOM 218 CG1 ILE A 16 -9.343 2.075 -6.463 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.927 1.691 -5.866 1.00 1.00 C ATOM 220 CD1 ILE A 16 -10.743 2.417 -5.951 1.00 1.00 C ATOM 0 H ILE A 16 -10.125 1.583 -3.543 1.00 1.00 H new ATOM 0 HA ILE A 16 -9.101 -0.331 -5.411 1.00 1.00 H new ATOM 0 HB ILE A 16 -8.423 2.446 -4.517 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -8.942 2.926 -7.013 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -9.409 1.244 -7.165 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -6.708 2.656 -6.324 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -6.223 1.507 -5.054 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -6.831 0.904 -6.614 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -11.386 2.671 -6.793 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -11.158 1.558 -5.424 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -10.684 3.266 -5.270 1.00 1.00 H new ATOM 232 N CYS A 17 -7.293 0.199 -2.728 1.00 1.00 N ATOM 233 CA CYS A 17 -6.150 -0.343 -1.927 1.00 1.00 C ATOM 234 C CYS A 17 -6.478 -1.738 -1.388 1.00 1.00 C ATOM 235 O CYS A 17 -5.591 -2.533 -1.141 1.00 1.00 O ATOM 236 CB CYS A 17 -5.850 0.608 -0.757 1.00 1.00 C ATOM 237 SG CYS A 17 -5.238 2.256 -1.182 1.00 1.00 S ATOM 0 H CYS A 17 -7.811 0.953 -2.276 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.276 -0.421 -2.573 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.762 0.725 -0.172 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.115 0.129 -0.110 1.00 1.00 H new ATOM 242 N LYS A 18 -7.751 -1.985 -1.229 1.00 1.00 N ATOM 243 CA LYS A 18 -8.236 -3.291 -0.714 1.00 1.00 C ATOM 244 C LYS A 18 -8.136 -4.362 -1.811 1.00 1.00 C ATOM 245 O LYS A 18 -7.935 -5.524 -1.512 1.00 1.00 O ATOM 246 CB LYS A 18 -9.686 -3.080 -0.252 1.00 1.00 C ATOM 247 CG LYS A 18 -10.248 -4.324 0.478 1.00 1.00 C ATOM 248 CD LYS A 18 -9.474 -4.573 1.800 1.00 1.00 C ATOM 249 CE LYS A 18 -10.075 -5.781 2.539 1.00 1.00 C ATOM 250 NZ LYS A 18 -11.490 -5.507 2.923 1.00 1.00 N ATOM 0 H LYS A 18 -8.491 -1.316 -1.441 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.629 -3.642 0.121 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.733 -2.217 0.413 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.312 -2.852 -1.115 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -11.307 -4.180 0.691 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -10.168 -5.199 -0.167 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -8.421 -4.754 1.586 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -9.523 -3.687 2.433 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -10.029 -6.664 1.902 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.486 -6.000 3.430 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.778 -6.163 3.677 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.574 -4.528 3.265 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -12.106 -5.639 2.095 1.00 1.00 H new ATOM 264 N ARG A 19 -8.275 -3.941 -3.044 1.00 1.00 N ATOM 265 CA ARG A 19 -8.196 -4.881 -4.195 1.00 1.00 C ATOM 266 C ARG A 19 -6.813 -4.797 -4.868 1.00 1.00 C ATOM 267 O ARG A 19 -6.592 -5.295 -5.956 1.00 1.00 O ATOM 268 CB ARG A 19 -9.305 -4.502 -5.159 1.00 1.00 C ATOM 269 CG ARG A 19 -9.059 -3.123 -5.808 1.00 1.00 C ATOM 270 CD ARG A 19 -10.317 -2.660 -6.556 1.00 1.00 C ATOM 271 NE ARG A 19 -11.388 -2.435 -5.540 1.00 1.00 N ATOM 272 CZ ARG A 19 -12.533 -3.056 -5.630 1.00 1.00 C ATOM 273 NH1 ARG A 19 -13.343 -2.758 -6.609 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.828 -3.956 -4.734 1.00 1.00 N ATOM 0 H ARG A 19 -8.443 -2.968 -3.301 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.322 -5.912 -3.866 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -9.384 -5.261 -5.938 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -10.258 -4.489 -4.629 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.793 -2.394 -5.042 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -8.217 -3.182 -6.498 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -10.117 -1.744 -7.111 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -10.629 -3.411 -7.282 1.00 1.00 H new ATOM 0 HE ARG A 19 -11.223 -1.789 -4.768 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -13.078 -2.048 -7.292 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -14.241 -3.235 -6.691 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -12.170 -4.162 -3.983 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.717 -4.454 -4.784 1.00 1.00 H new ATOM 288 N LEU A 20 -5.938 -4.150 -4.149 1.00 1.00 N ATOM 289 CA LEU A 20 -4.518 -3.930 -4.570 1.00 1.00 C ATOM 290 C LEU A 20 -3.599 -4.698 -3.623 1.00 1.00 C ATOM 291 O LEU A 20 -3.009 -5.703 -3.976 1.00 1.00 O ATOM 292 CB LEU A 20 -4.195 -2.414 -4.495 1.00 1.00 C ATOM 293 CG LEU A 20 -3.946 -1.741 -5.867 1.00 1.00 C ATOM 294 CD1 LEU A 20 -5.075 -1.989 -6.844 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.843 -0.227 -5.619 1.00 1.00 C ATOM 0 H LEU A 20 -6.159 -3.744 -3.240 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.369 -4.282 -5.591 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -5.021 -1.904 -3.999 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -3.313 -2.274 -3.871 1.00 1.00 H new ATOM 0 HG LEU A 20 -3.038 -2.159 -6.302 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -4.852 -1.496 -7.790 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.184 -3.061 -7.010 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -6.003 -1.589 -6.436 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.667 0.285 -6.565 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -4.773 0.134 -5.178 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -3.016 -0.025 -4.938 1.00 1.00 H new ATOM 307 N HIS A 21 -3.528 -4.161 -2.436 1.00 1.00 N ATOM 308 CA HIS A 21 -2.695 -4.725 -1.345 1.00 1.00 C ATOM 309 C HIS A 21 -3.521 -4.853 -0.057 1.00 1.00 C ATOM 310 O HIS A 21 -3.108 -4.397 0.988 1.00 1.00 O ATOM 311 CB HIS A 21 -1.492 -3.773 -1.192 1.00 1.00 C ATOM 312 CG HIS A 21 -0.681 -3.809 -2.497 1.00 1.00 C ATOM 313 ND1 HIS A 21 0.211 -4.701 -2.778 1.00 1.00 N ATOM 314 CD2 HIS A 21 -0.698 -2.983 -3.613 1.00 1.00 C ATOM 315 CE1 HIS A 21 0.711 -4.466 -3.949 1.00 1.00 C ATOM 316 NE2 HIS A 21 0.174 -3.408 -4.505 1.00 1.00 N ATOM 0 H HIS A 21 -4.037 -3.318 -2.171 1.00 1.00 H new ATOM 0 HA HIS A 21 -2.344 -5.732 -1.569 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -1.834 -2.759 -0.985 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -0.871 -4.078 -0.350 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -1.333 -2.118 -3.733 1.00 1.00 H new ATOM 0 HE1 HIS A 21 1.478 -5.069 -4.412 1.00 1.00 H new ATOM 0 HE2 HIS A 21 0.383 -3.006 -5.419 1.00 1.00 H new ATOM 324 N ASN A 22 -4.661 -5.483 -0.195 1.00 1.00 N ATOM 325 CA ASN A 22 -5.645 -5.737 0.911 1.00 1.00 C ATOM 326 C ASN A 22 -5.608 -4.726 2.077 1.00 1.00 C ATOM 327 O ASN A 22 -5.507 -5.083 3.235 1.00 1.00 O ATOM 328 CB ASN A 22 -5.373 -7.154 1.433 1.00 1.00 C ATOM 329 CG ASN A 22 -5.227 -8.110 0.247 1.00 1.00 C ATOM 330 OD1 ASN A 22 -6.182 -8.487 -0.401 1.00 1.00 O ATOM 331 ND2 ASN A 22 -4.024 -8.512 -0.056 1.00 1.00 N ATOM 0 H ASN A 22 -4.970 -5.857 -1.092 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.644 -5.621 0.492 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -4.465 -7.164 2.037 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -6.189 -7.479 2.079 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -3.881 -9.147 -0.841 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -3.226 -8.192 0.492 1.00 1.00 H new ATOM 338 N THR A 23 -5.695 -3.478 1.700 1.00 1.00 N ATOM 339 CA THR A 23 -5.681 -2.349 2.678 1.00 1.00 C ATOM 340 C THR A 23 -6.889 -1.425 2.486 1.00 1.00 C ATOM 341 O THR A 23 -7.491 -1.395 1.431 1.00 1.00 O ATOM 342 CB THR A 23 -4.354 -1.574 2.504 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.035 -1.609 1.117 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.212 -2.292 3.257 1.00 1.00 C ATOM 0 H THR A 23 -5.778 -3.186 0.726 1.00 1.00 H new ATOM 0 HA THR A 23 -5.750 -2.744 3.691 1.00 1.00 H new ATOM 0 HB THR A 23 -4.462 -0.559 2.887 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.592 -2.457 0.904 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.284 -1.736 3.126 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.455 -2.348 4.318 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.091 -3.299 2.859 1.00 1.00 H new ATOM 352 N ASN A 24 -7.201 -0.694 3.527 1.00 1.00 N ATOM 353 CA ASN A 24 -8.351 0.251 3.516 1.00 1.00 C ATOM 354 C ASN A 24 -7.964 1.636 4.057 1.00 1.00 C ATOM 355 O ASN A 24 -8.822 2.467 4.290 1.00 1.00 O ATOM 356 CB ASN A 24 -9.445 -0.367 4.381 1.00 1.00 C ATOM 357 CG ASN A 24 -10.827 0.156 3.977 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.367 -0.210 2.952 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.432 1.017 4.750 1.00 1.00 N ATOM 0 H ASN A 24 -6.688 -0.717 4.408 1.00 1.00 H new ATOM 0 HA ASN A 24 -8.691 0.404 2.492 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.421 -1.452 4.284 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.258 -0.137 5.430 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.351 1.377 4.492 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -10.986 1.330 5.612 1.00 1.00 H new ATOM 366 N ARG A 25 -6.685 1.837 4.231 1.00 1.00 N ATOM 367 CA ARG A 25 -6.175 3.141 4.763 1.00 1.00 C ATOM 368 C ARG A 25 -5.407 3.934 3.694 1.00 1.00 C ATOM 369 O ARG A 25 -4.209 4.129 3.776 1.00 1.00 O ATOM 370 CB ARG A 25 -5.253 2.862 5.991 1.00 1.00 C ATOM 371 CG ARG A 25 -5.919 1.963 7.080 1.00 1.00 C ATOM 372 CD ARG A 25 -6.001 0.482 6.631 1.00 1.00 C ATOM 373 NE ARG A 25 -6.405 -0.350 7.798 1.00 1.00 N ATOM 374 CZ ARG A 25 -5.580 -1.240 8.282 1.00 1.00 C ATOM 375 NH1 ARG A 25 -4.353 -0.887 8.561 1.00 1.00 N ATOM 376 NH2 ARG A 25 -6.009 -2.456 8.471 1.00 1.00 N ATOM 0 H ARG A 25 -5.962 1.148 4.026 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.029 3.748 5.064 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.337 2.382 5.646 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.965 3.812 6.442 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.349 2.031 8.006 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -6.921 2.334 7.295 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -6.722 0.372 5.821 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.037 0.150 6.246 1.00 1.00 H new ATOM 0 HE ARG A 25 -7.325 -0.225 8.219 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -4.050 0.074 8.400 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -3.699 -1.572 8.939 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -6.973 -2.698 8.242 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -5.381 -3.166 8.848 1.00 1.00 H new ATOM 390 N GLY A 26 -6.161 4.357 2.714 1.00 1.00 N ATOM 391 CA GLY A 26 -5.631 5.147 1.576 1.00 1.00 C ATOM 392 C GLY A 26 -6.392 6.464 1.392 1.00 1.00 C ATOM 393 O GLY A 26 -7.445 6.679 1.961 1.00 1.00 O ATOM 0 H GLY A 26 -7.163 4.176 2.659 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.574 5.358 1.741 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.699 4.557 0.662 1.00 1.00 H new ATOM 397 N LYS A 27 -5.809 7.311 0.589 1.00 1.00 N ATOM 398 CA LYS A 27 -6.402 8.650 0.278 1.00 1.00 C ATOM 399 C LYS A 27 -6.255 8.895 -1.221 1.00 1.00 C ATOM 400 O LYS A 27 -5.483 8.224 -1.876 1.00 1.00 O ATOM 401 CB LYS A 27 -5.657 9.753 1.058 1.00 1.00 C ATOM 402 CG LYS A 27 -5.818 9.522 2.581 1.00 1.00 C ATOM 403 CD LYS A 27 -5.186 10.686 3.385 1.00 1.00 C ATOM 404 CE LYS A 27 -3.656 10.722 3.202 1.00 1.00 C ATOM 405 NZ LYS A 27 -3.076 11.848 3.988 1.00 1.00 N ATOM 0 H LYS A 27 -4.921 7.128 0.121 1.00 1.00 H new ATOM 0 HA LYS A 27 -7.453 8.670 0.568 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -4.600 9.749 0.790 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -6.051 10.732 0.786 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -6.876 9.434 2.830 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -5.345 8.581 2.862 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.616 11.633 3.059 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -5.426 10.574 4.442 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.220 9.778 3.528 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -3.410 10.839 2.147 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.044 11.866 3.860 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -3.482 12.747 3.658 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -3.297 11.718 4.996 1.00 1.00 H new ATOM 419 N CYS A 28 -6.989 9.851 -1.730 1.00 1.00 N ATOM 420 CA CYS A 28 -6.913 10.164 -3.183 1.00 1.00 C ATOM 421 C CYS A 28 -6.031 11.398 -3.393 1.00 1.00 C ATOM 422 O CYS A 28 -6.249 12.431 -2.789 1.00 1.00 O ATOM 423 CB CYS A 28 -8.324 10.409 -3.658 1.00 1.00 C ATOM 424 SG CYS A 28 -8.540 10.594 -5.442 1.00 1.00 S ATOM 0 H CYS A 28 -7.639 10.429 -1.197 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.470 9.345 -3.750 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.948 9.582 -3.321 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.698 11.310 -3.172 1.00 1.00 H new ATOM 429 N MET A 29 -5.056 11.231 -4.251 1.00 1.00 N ATOM 430 CA MET A 29 -4.096 12.329 -4.575 1.00 1.00 C ATOM 431 C MET A 29 -4.077 12.599 -6.082 1.00 1.00 C ATOM 432 O MET A 29 -3.556 11.802 -6.836 1.00 1.00 O ATOM 433 CB MET A 29 -2.689 11.915 -4.091 1.00 1.00 C ATOM 434 CG MET A 29 -2.737 11.569 -2.593 1.00 1.00 C ATOM 435 SD MET A 29 -1.161 11.205 -1.777 1.00 1.00 S ATOM 436 CE MET A 29 -0.771 12.878 -1.205 1.00 1.00 C ATOM 0 H MET A 29 -4.882 10.359 -4.751 1.00 1.00 H new ATOM 0 HA MET A 29 -4.407 13.245 -4.072 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.336 11.056 -4.661 1.00 1.00 H new ATOM 0 HB3 MET A 29 -1.981 12.726 -4.264 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.204 12.402 -2.069 1.00 1.00 H new ATOM 0 HG3 MET A 29 -3.390 10.706 -2.466 1.00 1.00 H new ATOM 0 HE1 MET A 29 0.178 12.867 -0.670 1.00 1.00 H new ATOM 0 HE2 MET A 29 -0.697 13.547 -2.062 1.00 1.00 H new ATOM 0 HE3 MET A 29 -1.559 13.228 -0.539 1.00 1.00 H new ATOM 446 N ASN A 30 -4.649 13.714 -6.469 1.00 1.00 N ATOM 447 CA ASN A 30 -4.715 14.130 -7.912 1.00 1.00 C ATOM 448 C ASN A 30 -5.064 12.927 -8.799 1.00 1.00 C ATOM 449 O ASN A 30 -4.357 12.555 -9.715 1.00 1.00 O ATOM 450 CB ASN A 30 -3.343 14.725 -8.309 1.00 1.00 C ATOM 451 CG ASN A 30 -3.017 15.913 -7.394 1.00 1.00 C ATOM 452 OD1 ASN A 30 -3.701 16.917 -7.386 1.00 1.00 O ATOM 453 ND2 ASN A 30 -1.979 15.837 -6.607 1.00 1.00 N ATOM 0 H ASN A 30 -5.087 14.374 -5.827 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.494 14.879 -8.051 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.567 13.964 -8.226 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -3.362 15.048 -9.350 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -1.747 16.617 -5.992 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.399 14.998 -6.607 1.00 1.00 H new ATOM 460 N LYS A 31 -6.193 12.370 -8.450 1.00 1.00 N ATOM 461 CA LYS A 31 -6.776 11.192 -9.126 1.00 1.00 C ATOM 462 C LYS A 31 -5.849 9.961 -9.149 1.00 1.00 C ATOM 463 O LYS A 31 -5.879 9.166 -10.069 1.00 1.00 O ATOM 464 CB LYS A 31 -7.165 11.646 -10.537 1.00 1.00 C ATOM 465 CG LYS A 31 -8.576 11.155 -10.907 1.00 1.00 C ATOM 466 CD LYS A 31 -9.710 12.086 -10.360 1.00 1.00 C ATOM 467 CE LYS A 31 -9.692 12.281 -8.826 1.00 1.00 C ATOM 468 NZ LYS A 31 -10.882 13.074 -8.404 1.00 1.00 N ATOM 0 H LYS A 31 -6.761 12.713 -7.675 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.645 10.847 -8.566 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -7.128 12.734 -10.596 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -6.443 11.263 -11.258 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -8.659 11.089 -11.992 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -8.719 10.148 -10.515 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -9.625 13.061 -10.839 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -10.675 11.671 -10.650 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -9.694 11.312 -8.327 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -8.777 12.793 -8.526 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -10.575 14.012 -8.075 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -11.529 13.184 -9.210 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -11.372 12.580 -7.632 1.00 1.00 H new ATOM 482 N LYS A 32 -5.053 9.859 -8.115 1.00 1.00 N ATOM 483 CA LYS A 32 -4.094 8.720 -7.966 1.00 1.00 C ATOM 484 C LYS A 32 -4.264 8.189 -6.546 1.00 1.00 C ATOM 485 O LYS A 32 -3.905 8.864 -5.598 1.00 1.00 O ATOM 486 CB LYS A 32 -2.622 9.172 -8.158 1.00 1.00 C ATOM 487 CG LYS A 32 -2.421 9.663 -9.604 1.00 1.00 C ATOM 488 CD LYS A 32 -0.942 10.052 -9.808 1.00 1.00 C ATOM 489 CE LYS A 32 -0.718 10.512 -11.262 1.00 1.00 C ATOM 490 NZ LYS A 32 -1.015 9.401 -12.213 1.00 1.00 N ATOM 0 H LYS A 32 -5.027 10.533 -7.350 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.304 7.965 -8.724 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.380 9.969 -7.455 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -1.945 8.344 -7.946 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.704 8.881 -10.309 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.065 10.520 -9.803 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -0.668 10.850 -9.118 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.299 9.201 -9.583 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -1.357 11.367 -11.482 1.00 1.00 H new ATOM 0 HE3 LYS A 32 0.313 10.843 -11.390 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -0.422 9.502 -13.061 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -0.812 8.489 -11.756 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -2.018 9.436 -12.485 1.00 1.00 H new ATOM 504 N CYS A 33 -4.809 7.003 -6.427 1.00 1.00 N ATOM 505 CA CYS A 33 -5.006 6.421 -5.077 1.00 1.00 C ATOM 506 C CYS A 33 -3.638 6.141 -4.453 1.00 1.00 C ATOM 507 O CYS A 33 -2.756 5.597 -5.089 1.00 1.00 O ATOM 508 CB CYS A 33 -5.811 5.126 -5.202 1.00 1.00 C ATOM 509 SG CYS A 33 -6.141 4.194 -3.684 1.00 1.00 S ATOM 0 H CYS A 33 -5.122 6.421 -7.204 1.00 1.00 H new ATOM 0 HA CYS A 33 -5.553 7.116 -4.440 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.769 5.369 -5.662 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.284 4.468 -5.892 1.00 1.00 H new ATOM 514 N ARG A 34 -3.530 6.535 -3.213 1.00 1.00 N ATOM 515 CA ARG A 34 -2.280 6.357 -2.430 1.00 1.00 C ATOM 516 C ARG A 34 -2.681 5.505 -1.226 1.00 1.00 C ATOM 517 O ARG A 34 -3.667 5.801 -0.583 1.00 1.00 O ATOM 518 CB ARG A 34 -1.777 7.756 -1.987 1.00 1.00 C ATOM 519 CG ARG A 34 -0.250 7.807 -1.707 1.00 1.00 C ATOM 520 CD ARG A 34 0.226 6.696 -0.757 1.00 1.00 C ATOM 521 NE ARG A 34 1.694 6.871 -0.553 1.00 1.00 N ATOM 522 CZ ARG A 34 2.183 7.023 0.646 1.00 1.00 C ATOM 523 NH1 ARG A 34 2.124 6.026 1.485 1.00 1.00 N ATOM 524 NH2 ARG A 34 2.716 8.170 0.963 1.00 1.00 N ATOM 0 H ARG A 34 -4.284 6.988 -2.697 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.478 5.879 -2.992 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -2.020 8.483 -2.762 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.313 8.058 -1.087 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.289 7.726 -2.651 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.003 8.777 -1.278 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -0.302 6.755 0.195 1.00 1.00 H new ATOM 0 HD3 ARG A 34 0.013 5.714 -1.180 1.00 1.00 H new ATOM 0 HE ARG A 34 2.320 6.872 -1.358 1.00 1.00 H new ATOM 0 HH11 ARG A 34 1.700 5.143 1.199 1.00 1.00 H new ATOM 0 HH12 ARG A 34 2.502 6.129 2.427 1.00 1.00 H new ATOM 0 HH21 ARG A 34 2.744 8.926 0.279 1.00 1.00 H new ATOM 0 HH22 ARG A 34 3.105 8.311 1.895 1.00 1.00 H new ATOM 538 N CYS A 35 -1.921 4.479 -0.949 1.00 1.00 N ATOM 539 CA CYS A 35 -2.229 3.594 0.203 1.00 1.00 C ATOM 540 C CYS A 35 -1.086 3.813 1.200 1.00 1.00 C ATOM 541 O CYS A 35 0.061 3.905 0.811 1.00 1.00 O ATOM 542 CB CYS A 35 -2.289 2.174 -0.341 1.00 1.00 C ATOM 543 SG CYS A 35 -3.341 1.928 -1.795 1.00 1.00 S ATOM 0 H CYS A 35 -1.091 4.217 -1.481 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.176 3.795 0.703 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.276 1.858 -0.592 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.641 1.516 0.453 1.00 1.00 H new ATOM 548 N TYR A 36 -1.439 3.891 2.458 1.00 1.00 N ATOM 549 CA TYR A 36 -0.473 4.107 3.551 1.00 1.00 C ATOM 550 C TYR A 36 -0.340 2.845 4.413 1.00 1.00 C ATOM 551 O TYR A 36 0.707 2.227 4.450 1.00 1.00 O ATOM 552 CB TYR A 36 -1.037 5.279 4.306 1.00 1.00 C ATOM 553 CG TYR A 36 -1.051 6.538 3.418 1.00 1.00 C ATOM 554 CD1 TYR A 36 0.053 7.357 3.307 1.00 1.00 C ATOM 555 CD2 TYR A 36 -2.190 6.854 2.704 1.00 1.00 C ATOM 556 CE1 TYR A 36 0.013 8.473 2.495 1.00 1.00 C ATOM 557 CE2 TYR A 36 -2.228 7.966 1.893 1.00 1.00 C ATOM 558 CZ TYR A 36 -1.126 8.785 1.782 1.00 1.00 C ATOM 559 OH TYR A 36 -1.166 9.898 0.969 1.00 1.00 O ATOM 0 H TYR A 36 -2.405 3.808 2.774 1.00 1.00 H new ATOM 0 HA TYR A 36 0.540 4.311 3.204 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.049 5.051 4.639 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -0.441 5.464 5.200 1.00 1.00 H new ATOM 0 HD1 TYR A 36 0.953 7.124 3.858 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -3.062 6.221 2.783 1.00 1.00 H new ATOM 0 HE1 TYR A 36 0.883 9.108 2.417 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -3.127 8.197 1.341 1.00 1.00 H new ATOM 0 HH TYR A 36 -1.425 9.632 0.062 1.00 1.00 H new ATOM 569 N SER A 37 -1.421 2.511 5.071 1.00 1.00 N ATOM 570 CA SER A 37 -1.470 1.307 5.962 1.00 1.00 C ATOM 571 C SER A 37 -2.528 0.302 5.452 1.00 1.00 C ATOM 572 O SER A 37 -3.185 0.635 4.480 1.00 1.00 O ATOM 573 CB SER A 37 -1.803 1.806 7.387 1.00 1.00 C ATOM 574 OG SER A 37 -1.716 0.658 8.221 1.00 1.00 O ATOM 575 OXT SER A 37 -2.624 -0.748 6.064 1.00 1.00 O ATOM 0 H SER A 37 -2.295 3.035 5.028 1.00 1.00 H new ATOM 0 HA SER A 37 -0.514 0.782 5.965 1.00 1.00 H new ATOM 0 HB2 SER A 37 -1.102 2.577 7.707 1.00 1.00 H new ATOM 0 HB3 SER A 37 -2.800 2.245 7.426 1.00 1.00 H new ATOM 0 HG SER A 37 -1.893 -0.146 7.690 1.00 1.00 H new TER 581 SER A 37