USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 338 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 LYS NZ :NH3+ 150:sc= 0.00959 (180deg=0) USER MOD Set 1.2: A 33 ASN : amide:sc= 0.0151 X(o=0.025,f=-0.0044) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc=-0.00736 X(o=-0.0074,f=-0.41) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.124 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -73:sc= 0.918 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 16.938 10.842 4.118 1.00 0.00 N ATOM 2 CA GLU A 1 15.783 11.445 4.823 1.00 0.00 C ATOM 3 C GLU A 1 15.121 10.347 5.696 1.00 0.00 C ATOM 4 O GLU A 1 14.518 9.399 5.179 1.00 0.00 O ATOM 5 CB GLU A 1 14.756 12.014 3.801 1.00 0.00 C ATOM 6 CG GLU A 1 15.174 13.296 3.044 1.00 0.00 C ATOM 7 CD GLU A 1 15.261 14.548 3.926 1.00 0.00 C ATOM 8 OE1 GLU A 1 16.321 14.996 4.363 1.00 0.00 O ATOM 9 OE2 GLU A 1 14.029 15.100 4.169 1.00 0.00 O ATOM 0 H1 GLU A 1 17.398 11.562 3.525 1.00 0.00 H new ATOM 0 H2 GLU A 1 17.620 10.480 4.815 1.00 0.00 H new ATOM 0 H3 GLU A 1 16.608 10.059 3.518 1.00 0.00 H new ATOM 0 HA GLU A 1 16.121 12.270 5.450 1.00 0.00 H new ATOM 0 HB2 GLU A 1 14.541 11.239 3.066 1.00 0.00 H new ATOM 0 HB3 GLU A 1 13.825 12.218 4.330 1.00 0.00 H new ATOM 0 HG2 GLU A 1 16.144 13.128 2.575 1.00 0.00 H new ATOM 0 HG3 GLU A 1 14.460 13.480 2.242 1.00 0.00 H new ATOM 19 N ASP A 2 15.222 10.511 7.028 1.00 0.00 N ATOM 20 CA ASP A 2 14.535 9.630 8.012 1.00 0.00 C ATOM 21 C ASP A 2 13.300 10.409 8.556 1.00 0.00 C ATOM 22 O ASP A 2 13.434 11.375 9.315 1.00 0.00 O ATOM 23 CB ASP A 2 15.526 9.219 9.145 1.00 0.00 C ATOM 24 CG ASP A 2 16.233 10.308 9.981 1.00 0.00 C ATOM 25 OD1 ASP A 2 17.187 10.966 9.567 1.00 0.00 O ATOM 26 OD2 ASP A 2 15.676 10.453 11.226 1.00 0.00 O ATOM 0 H ASP A 2 15.777 11.251 7.458 1.00 0.00 H new ATOM 0 HA ASP A 2 14.195 8.704 7.549 1.00 0.00 H new ATOM 0 HB2 ASP A 2 14.979 8.581 9.839 1.00 0.00 H new ATOM 0 HB3 ASP A 2 16.302 8.604 8.690 1.00 0.00 H new ATOM 32 N ASN A 3 12.095 9.974 8.140 1.00 0.00 N ATOM 33 CA ASN A 3 10.797 10.489 8.639 1.00 0.00 C ATOM 34 C ASN A 3 9.730 9.688 7.835 1.00 0.00 C ATOM 35 O ASN A 3 9.284 10.028 6.733 1.00 0.00 O ATOM 36 CB ASN A 3 10.560 12.012 8.448 1.00 0.00 C ATOM 37 CG ASN A 3 10.794 12.687 7.073 1.00 0.00 C ATOM 38 OD1 ASN A 3 11.908 12.714 6.549 1.00 0.00 O ATOM 39 ND2 ASN A 3 9.759 13.259 6.477 1.00 0.00 N ATOM 0 H ASN A 3 11.990 9.243 7.436 1.00 0.00 H new ATOM 0 HA ASN A 3 10.755 10.357 9.720 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.527 12.213 8.731 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.194 12.527 9.169 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.882 13.726 5.578 1.00 0.00 H new ATOM 0 HD22 ASN A 3 8.839 13.233 6.917 1.00 0.00 H new ATOM 46 N CYS A 4 9.370 8.580 8.470 1.00 0.00 N ATOM 47 CA CYS A 4 8.420 7.579 7.924 1.00 0.00 C ATOM 48 C CYS A 4 7.529 6.966 9.061 1.00 0.00 C ATOM 49 O CYS A 4 7.776 7.180 10.255 1.00 0.00 O ATOM 50 CB CYS A 4 9.202 6.487 7.202 1.00 0.00 C ATOM 51 SG CYS A 4 10.294 5.393 8.128 1.00 0.00 S ATOM 0 H CYS A 4 9.727 8.334 9.393 1.00 0.00 H new ATOM 0 HA CYS A 4 7.752 8.072 7.218 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.477 5.858 6.685 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.806 6.974 6.436 1.00 0.00 H new ATOM 56 N ILE A 5 6.483 6.180 8.665 1.00 0.00 N ATOM 57 CA ILE A 5 5.586 5.508 9.688 1.00 0.00 C ATOM 58 C ILE A 5 5.895 3.998 9.568 1.00 0.00 C ATOM 59 O ILE A 5 5.237 3.240 8.854 1.00 0.00 O ATOM 60 CB ILE A 5 4.039 5.776 9.484 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.810 7.290 9.326 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.217 5.201 10.694 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.393 7.713 9.068 1.00 0.00 C ATOM 0 H ILE A 5 6.238 5.994 7.693 1.00 0.00 H new ATOM 0 HA ILE A 5 5.795 5.917 10.676 1.00 0.00 H new ATOM 0 HB ILE A 5 3.693 5.269 8.583 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.159 7.787 10.231 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.431 7.649 8.505 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.156 5.394 10.537 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.383 4.126 10.769 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.541 5.683 11.616 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.349 8.798 8.974 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.038 7.254 8.145 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.762 7.395 9.898 1.00 0.00 H new ATOM 75 N ALA A 6 6.915 3.533 10.297 1.00 0.00 N ATOM 76 CA ALA A 6 7.344 2.102 10.204 1.00 0.00 C ATOM 77 C ALA A 6 6.452 1.110 11.056 1.00 0.00 C ATOM 78 O ALA A 6 6.872 0.001 11.404 1.00 0.00 O ATOM 79 CB ALA A 6 8.800 2.060 10.706 1.00 0.00 C ATOM 0 H ALA A 6 7.459 4.099 10.949 1.00 0.00 H new ATOM 0 HA ALA A 6 7.238 1.766 9.173 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.171 1.036 10.662 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.420 2.698 10.077 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.840 2.416 11.735 1.00 0.00 H new ATOM 85 N GLU A 7 5.227 1.548 11.387 1.00 0.00 N ATOM 86 CA GLU A 7 4.321 0.904 12.363 1.00 0.00 C ATOM 87 C GLU A 7 3.162 0.099 11.734 1.00 0.00 C ATOM 88 O GLU A 7 2.769 0.278 10.583 1.00 0.00 O ATOM 89 CB GLU A 7 3.788 2.057 13.263 1.00 0.00 C ATOM 90 CG GLU A 7 4.731 2.612 14.360 1.00 0.00 C ATOM 91 CD GLU A 7 5.844 3.547 13.870 1.00 0.00 C ATOM 92 OE1 GLU A 7 7.030 3.223 13.829 1.00 0.00 O ATOM 93 OE2 GLU A 7 5.363 4.771 13.482 1.00 0.00 O ATOM 0 H GLU A 7 4.823 2.387 10.971 1.00 0.00 H new ATOM 0 HA GLU A 7 4.873 0.151 12.925 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.506 2.886 12.614 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.877 1.708 13.749 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.129 3.148 15.094 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.191 1.770 14.878 1.00 0.00 H new ATOM 101 N ASP A 8 2.630 -0.794 12.592 1.00 0.00 N ATOM 102 CA ASP A 8 1.363 -1.539 12.370 1.00 0.00 C ATOM 103 C ASP A 8 0.374 -0.759 13.279 1.00 0.00 C ATOM 104 O ASP A 8 0.555 -0.595 14.493 1.00 0.00 O ATOM 105 CB ASP A 8 1.387 -3.040 12.784 1.00 0.00 C ATOM 106 CG ASP A 8 2.719 -3.786 12.558 1.00 0.00 C ATOM 107 OD1 ASP A 8 3.578 -3.900 13.431 1.00 0.00 O ATOM 108 OD2 ASP A 8 2.834 -4.299 11.292 1.00 0.00 O ATOM 0 H ASP A 8 3.075 -1.026 13.480 1.00 0.00 H new ATOM 0 HA ASP A 8 1.118 -1.581 11.309 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.131 -3.108 13.841 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.604 -3.561 12.232 1.00 0.00 H new ATOM 114 N TYR A 9 -0.659 -0.253 12.613 1.00 0.00 N ATOM 115 CA TYR A 9 -1.639 0.753 13.148 1.00 0.00 C ATOM 116 C TYR A 9 -0.916 2.037 13.743 1.00 0.00 C ATOM 117 O TYR A 9 -1.373 2.609 14.739 1.00 0.00 O ATOM 118 CB TYR A 9 -2.560 0.049 14.199 1.00 0.00 C ATOM 119 CG TYR A 9 -3.550 -0.964 13.584 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.667 -0.519 12.864 1.00 0.00 C ATOM 121 CD2 TYR A 9 -3.321 -2.338 13.709 1.00 0.00 C ATOM 122 CE1 TYR A 9 -5.539 -1.435 12.283 1.00 0.00 C ATOM 123 CE2 TYR A 9 -4.201 -3.253 13.136 1.00 0.00 C ATOM 124 CZ TYR A 9 -5.306 -2.801 12.419 1.00 0.00 C ATOM 125 OH TYR A 9 -6.160 -3.703 11.837 1.00 0.00 O ATOM 0 H TYR A 9 -0.865 -0.525 11.652 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.255 1.123 12.328 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.935 -0.466 14.928 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.123 0.809 14.741 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.852 0.540 12.759 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.457 -2.691 14.253 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.396 -1.086 11.727 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.026 -4.313 13.248 1.00 0.00 H new ATOM 0 HH TYR A 9 -5.853 -4.614 12.027 1.00 0.00 H new ATOM 135 N GLY A 10 0.160 2.535 13.079 1.00 0.00 N ATOM 136 CA GLY A 10 0.771 3.856 13.396 1.00 0.00 C ATOM 137 C GLY A 10 0.024 5.001 12.753 1.00 0.00 C ATOM 138 O GLY A 10 -0.451 4.922 11.620 1.00 0.00 O ATOM 0 H GLY A 10 0.625 2.040 12.318 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.787 3.997 14.477 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.807 3.865 13.058 1.00 0.00 H new ATOM 142 N LYS A 11 -0.054 6.076 13.521 1.00 0.00 N ATOM 143 CA LYS A 11 -0.933 7.221 13.159 1.00 0.00 C ATOM 144 C LYS A 11 -0.261 7.965 11.973 1.00 0.00 C ATOM 145 O LYS A 11 0.901 8.385 11.963 1.00 0.00 O ATOM 146 CB LYS A 11 -1.132 8.222 14.299 1.00 0.00 C ATOM 147 CG LYS A 11 -2.203 9.316 14.071 1.00 0.00 C ATOM 148 CD LYS A 11 -2.374 10.247 15.290 1.00 0.00 C ATOM 149 CE LYS A 11 -3.437 11.351 15.121 1.00 0.00 C ATOM 150 NZ LYS A 11 -3.047 12.397 14.156 1.00 0.00 N ATOM 0 H LYS A 11 0.465 6.198 14.391 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.916 6.821 12.912 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.396 7.667 15.199 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.178 8.712 14.494 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.928 9.911 13.200 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.158 8.842 13.845 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.636 9.641 16.157 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.415 10.717 15.507 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.373 10.897 14.795 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.627 11.813 16.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.899 12.789 13.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.538 13.156 14.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.429 11.985 13.428 1.00 0.00 H new ATOM 163 N CYS A 12 -1.136 8.049 10.998 1.00 0.00 N ATOM 164 CA CYS A 12 -0.831 8.480 9.616 1.00 0.00 C ATOM 165 C CYS A 12 -1.954 9.388 9.063 1.00 0.00 C ATOM 166 O CYS A 12 -2.929 9.746 9.735 1.00 0.00 O ATOM 167 CB CYS A 12 -0.672 7.209 8.737 1.00 0.00 C ATOM 168 SG CYS A 12 -2.120 6.207 8.567 1.00 0.00 S ATOM 0 H CYS A 12 -2.120 7.815 11.130 1.00 0.00 H new ATOM 0 HA CYS A 12 0.091 9.061 9.604 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.346 7.516 7.743 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.124 6.596 9.158 1.00 0.00 H new ATOM 173 N THR A 13 -1.756 9.788 7.799 1.00 0.00 N ATOM 174 CA THR A 13 -2.713 10.658 7.065 1.00 0.00 C ATOM 175 C THR A 13 -2.716 10.235 5.563 1.00 0.00 C ATOM 176 O THR A 13 -1.829 9.566 5.022 1.00 0.00 O ATOM 177 CB THR A 13 -2.256 12.145 7.218 1.00 0.00 C ATOM 178 OG1 THR A 13 -1.977 12.470 8.580 1.00 0.00 O ATOM 179 CG2 THR A 13 -3.230 13.245 6.781 1.00 0.00 C ATOM 0 H THR A 13 -0.937 9.525 7.251 1.00 0.00 H new ATOM 0 HA THR A 13 -3.721 10.555 7.466 1.00 0.00 H new ATOM 0 HB THR A 13 -1.396 12.152 6.548 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.692 13.406 8.641 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.774 14.221 6.947 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.461 13.127 5.722 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.149 13.170 7.363 1.00 0.00 H new ATOM 187 N TRP A 14 -3.785 10.693 4.924 1.00 0.00 N ATOM 188 CA TRP A 14 -3.952 10.666 3.443 1.00 0.00 C ATOM 189 C TRP A 14 -3.478 12.059 2.931 1.00 0.00 C ATOM 190 O TRP A 14 -4.250 13.024 2.934 1.00 0.00 O ATOM 191 CB TRP A 14 -5.428 10.359 3.060 1.00 0.00 C ATOM 192 CG TRP A 14 -5.906 8.910 3.290 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.187 7.725 2.997 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.141 8.478 3.753 1.00 0.00 C ATOM 195 NE1 TRP A 14 -5.934 6.570 3.284 1.00 0.00 N ATOM 196 CE2 TRP A 14 -7.145 7.058 3.741 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.288 9.193 4.186 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -8.294 6.347 4.164 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.409 8.469 4.597 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.411 7.068 4.587 1.00 0.00 C ATOM 0 H TRP A 14 -4.582 11.103 5.410 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.363 9.875 2.980 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.075 11.027 3.628 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.566 10.602 2.006 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.183 7.711 2.600 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -5.649 5.596 3.179 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.294 10.273 4.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.306 5.267 4.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.290 8.998 4.928 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.293 6.537 4.913 1.00 0.00 H new ATOM 211 N GLY A 15 -2.197 12.153 2.537 1.00 0.00 N ATOM 212 CA GLY A 15 -1.536 13.459 2.261 1.00 0.00 C ATOM 213 C GLY A 15 -0.301 13.736 3.159 1.00 0.00 C ATOM 214 O GLY A 15 0.701 14.267 2.673 1.00 0.00 O ATOM 0 H GLY A 15 -1.590 11.345 2.400 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.227 13.486 1.216 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.262 14.260 2.400 1.00 0.00 H new ATOM 218 N GLY A 16 -0.377 13.367 4.454 1.00 0.00 N ATOM 219 CA GLY A 16 0.771 13.352 5.390 1.00 0.00 C ATOM 220 C GLY A 16 1.856 12.307 5.064 1.00 0.00 C ATOM 221 O GLY A 16 2.085 11.923 3.911 1.00 0.00 O ATOM 0 H GLY A 16 -1.250 13.066 4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.229 14.341 5.397 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.398 13.166 6.397 1.00 0.00 H new ATOM 225 N THR A 17 2.492 11.825 6.138 1.00 0.00 N ATOM 226 CA THR A 17 3.419 10.651 6.050 1.00 0.00 C ATOM 227 C THR A 17 2.534 9.363 5.862 1.00 0.00 C ATOM 228 O THR A 17 1.457 9.179 6.457 1.00 0.00 O ATOM 229 CB THR A 17 4.329 10.469 7.333 1.00 0.00 C ATOM 230 OG1 THR A 17 4.689 11.735 7.880 1.00 0.00 O ATOM 231 CG2 THR A 17 5.652 9.742 7.006 1.00 0.00 C ATOM 0 H THR A 17 2.395 12.213 7.076 1.00 0.00 H new ATOM 0 HA THR A 17 4.096 10.818 5.213 1.00 0.00 H new ATOM 0 HB THR A 17 3.740 9.882 8.037 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.250 11.601 8.673 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.245 9.639 7.915 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.434 8.754 6.601 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.212 10.320 6.271 1.00 0.00 H new ATOM 239 N LYS A 18 3.080 8.494 5.002 1.00 0.00 N ATOM 240 CA LYS A 18 2.603 7.100 4.799 1.00 0.00 C ATOM 241 C LYS A 18 3.659 6.172 5.450 1.00 0.00 C ATOM 242 O LYS A 18 4.670 6.566 6.059 1.00 0.00 O ATOM 243 CB LYS A 18 2.402 6.783 3.281 1.00 0.00 C ATOM 244 CG LYS A 18 1.660 7.797 2.372 1.00 0.00 C ATOM 245 CD LYS A 18 0.219 8.170 2.797 1.00 0.00 C ATOM 246 CE LYS A 18 -0.821 7.029 2.829 1.00 0.00 C ATOM 247 NZ LYS A 18 -1.160 6.504 1.493 1.00 0.00 N ATOM 0 H LYS A 18 3.878 8.733 4.414 1.00 0.00 H new ATOM 0 HA LYS A 18 1.628 6.949 5.261 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.390 6.622 2.849 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.867 5.836 3.215 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.251 8.712 2.326 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.624 7.389 1.362 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.264 8.615 3.791 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.145 8.941 2.118 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.437 6.215 3.444 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.730 7.390 3.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.862 5.742 1.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.555 7.269 0.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.302 6.130 1.039 1.00 0.00 H new ATOM 260 N CYS A 19 3.374 4.876 5.346 1.00 0.00 N ATOM 261 CA CYS A 19 4.168 3.873 6.099 1.00 0.00 C ATOM 262 C CYS A 19 5.494 3.606 5.319 1.00 0.00 C ATOM 263 O CYS A 19 5.611 3.664 4.089 1.00 0.00 O ATOM 264 CB CYS A 19 3.296 2.634 6.342 1.00 0.00 C ATOM 265 SG CYS A 19 2.269 3.007 7.752 1.00 0.00 S ATOM 0 H CYS A 19 2.626 4.491 4.770 1.00 0.00 H new ATOM 0 HA CYS A 19 4.464 4.226 7.087 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.687 2.411 5.466 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.913 1.756 6.533 1.00 0.00 H new ATOM 270 N CYS A 20 6.505 3.424 6.180 1.00 0.00 N ATOM 271 CA CYS A 20 7.947 3.480 5.849 1.00 0.00 C ATOM 272 C CYS A 20 8.441 2.644 4.634 1.00 0.00 C ATOM 273 O CYS A 20 9.154 3.204 3.796 1.00 0.00 O ATOM 274 CB CYS A 20 8.724 2.984 7.088 1.00 0.00 C ATOM 275 SG CYS A 20 10.388 3.683 7.063 1.00 0.00 S ATOM 0 H CYS A 20 6.340 3.225 7.167 1.00 0.00 H new ATOM 0 HA CYS A 20 8.124 4.518 5.566 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.206 3.280 8.000 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.774 1.895 7.089 1.00 0.00 H new ATOM 280 N ARG A 21 8.119 1.343 4.557 1.00 0.00 N ATOM 281 CA ARG A 21 8.698 0.413 3.530 1.00 0.00 C ATOM 282 C ARG A 21 7.856 0.303 2.213 1.00 0.00 C ATOM 283 O ARG A 21 7.770 -0.743 1.561 1.00 0.00 O ATOM 284 CB ARG A 21 8.847 -0.953 4.268 1.00 0.00 C ATOM 285 CG ARG A 21 9.892 -1.918 3.656 1.00 0.00 C ATOM 286 CD ARG A 21 9.960 -3.303 4.333 1.00 0.00 C ATOM 287 NE ARG A 21 10.489 -3.221 5.735 1.00 0.00 N ATOM 288 CZ ARG A 21 10.465 -4.066 6.689 1.00 0.00 C ATOM 289 NH1 ARG A 21 9.922 -5.274 6.575 1.00 0.00 N ATOM 290 NH2 ARG A 21 11.004 -3.725 7.846 1.00 0.00 N ATOM 0 H ARG A 21 7.458 0.893 5.191 1.00 0.00 H new ATOM 0 HA ARG A 21 9.653 0.790 3.164 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.117 -0.760 5.306 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.877 -1.451 4.278 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.665 -2.055 2.599 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.875 -1.451 3.713 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.965 -3.748 4.347 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.597 -3.963 3.744 1.00 0.00 H new ATOM 0 HE ARG A 21 10.946 -2.338 5.964 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.498 -5.562 5.693 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.929 -5.913 7.370 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.426 -2.804 7.960 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.998 -4.383 8.625 1.00 0.00 H new ATOM 303 N GLY A 22 7.243 1.431 1.851 1.00 0.00 N ATOM 304 CA GLY A 22 6.227 1.523 0.770 1.00 0.00 C ATOM 305 C GLY A 22 4.937 0.759 1.099 1.00 0.00 C ATOM 306 O GLY A 22 4.609 -0.260 0.486 1.00 0.00 O ATOM 0 H GLY A 22 7.433 2.327 2.300 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.987 2.571 0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.650 1.131 -0.155 1.00 0.00 H new ATOM 310 N ARG A 23 4.263 1.297 2.109 1.00 0.00 N ATOM 311 CA ARG A 23 3.131 0.637 2.788 1.00 0.00 C ATOM 312 C ARG A 23 1.897 1.609 2.813 1.00 0.00 C ATOM 313 O ARG A 23 2.070 2.787 3.176 1.00 0.00 O ATOM 314 CB ARG A 23 3.575 0.294 4.233 1.00 0.00 C ATOM 315 CG ARG A 23 4.644 -0.765 4.517 1.00 0.00 C ATOM 316 CD ARG A 23 5.170 -0.853 5.964 1.00 0.00 C ATOM 317 NE ARG A 23 4.155 -1.398 6.921 1.00 0.00 N ATOM 318 CZ ARG A 23 4.281 -1.716 8.150 1.00 0.00 C ATOM 319 NH1 ARG A 23 5.422 -1.593 8.822 1.00 0.00 N ATOM 320 NH2 ARG A 23 3.233 -2.194 8.786 1.00 0.00 N ATOM 0 H ARG A 23 4.483 2.216 2.492 1.00 0.00 H new ATOM 0 HA ARG A 23 2.842 -0.273 2.262 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.923 1.223 4.685 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.679 -0.009 4.775 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.238 -1.739 4.244 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.492 -0.577 3.858 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.058 -1.485 5.985 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.478 0.139 6.294 1.00 0.00 H new ATOM 0 HE ARG A 23 3.222 -1.536 6.531 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.252 -1.229 8.355 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.467 -1.863 9.805 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.345 -2.303 8.296 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.309 -2.455 9.769 1.00 0.00 H new ATOM 333 N PRO A 24 0.641 1.170 2.496 1.00 0.00 N ATOM 334 CA PRO A 24 -0.560 2.041 2.553 1.00 0.00 C ATOM 335 C PRO A 24 -1.110 2.268 4.000 1.00 0.00 C ATOM 336 O PRO A 24 -0.660 1.673 4.988 1.00 0.00 O ATOM 337 CB PRO A 24 -1.543 1.290 1.626 1.00 0.00 C ATOM 338 CG PRO A 24 -1.171 -0.187 1.755 1.00 0.00 C ATOM 339 CD PRO A 24 0.343 -0.172 1.955 1.00 0.00 C ATOM 0 HA PRO A 24 -0.363 3.065 2.236 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.577 1.463 1.926 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.449 1.631 0.595 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.680 -0.654 2.598 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.450 -0.748 0.863 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.658 -0.955 2.645 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.868 -0.345 1.015 1.00 0.00 H new ATOM 347 N CYS A 25 -2.109 3.159 4.080 1.00 0.00 N ATOM 348 CA CYS A 25 -2.861 3.442 5.327 1.00 0.00 C ATOM 349 C CYS A 25 -4.386 3.336 5.017 1.00 0.00 C ATOM 350 O CYS A 25 -4.871 3.670 3.929 1.00 0.00 O ATOM 351 CB CYS A 25 -2.497 4.852 5.863 1.00 0.00 C ATOM 352 SG CYS A 25 -1.562 4.727 7.361 1.00 0.00 S ATOM 0 H CYS A 25 -2.425 3.710 3.282 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.598 2.719 6.099 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.922 5.395 5.113 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.407 5.425 6.043 1.00 0.00 H new ATOM 357 N ARG A 26 -5.129 2.859 6.026 1.00 0.00 N ATOM 358 CA ARG A 26 -6.616 2.873 6.049 1.00 0.00 C ATOM 359 C ARG A 26 -6.971 3.474 7.430 1.00 0.00 C ATOM 360 O ARG A 26 -6.358 3.142 8.459 1.00 0.00 O ATOM 361 CB ARG A 26 -7.235 1.454 5.876 1.00 0.00 C ATOM 362 CG ARG A 26 -7.489 1.012 4.414 1.00 0.00 C ATOM 363 CD ARG A 26 -6.290 0.360 3.702 1.00 0.00 C ATOM 364 NE ARG A 26 -6.603 0.087 2.279 1.00 0.00 N ATOM 365 CZ ARG A 26 -5.804 -0.594 1.435 1.00 0.00 C ATOM 366 NH1 ARG A 26 -4.632 -1.121 1.782 1.00 0.00 N ATOM 367 NH2 ARG A 26 -6.208 -0.751 0.188 1.00 0.00 N ATOM 0 H ARG A 26 -4.718 2.446 6.863 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.021 3.450 5.218 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.573 0.728 6.347 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.181 1.421 6.417 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.321 0.308 4.405 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.802 1.883 3.838 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.422 1.016 3.768 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.025 -0.570 4.205 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.487 0.440 1.913 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.290 -1.020 2.738 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.075 -1.626 1.092 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.102 -0.362 -0.111 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.626 -1.262 -0.476 1.00 0.00 H new ATOM 380 N CYS A 27 -7.957 4.397 7.466 1.00 0.00 N ATOM 381 CA CYS A 27 -8.166 5.191 8.697 1.00 0.00 C ATOM 382 C CYS A 27 -8.847 4.398 9.862 1.00 0.00 C ATOM 383 O CYS A 27 -9.402 3.303 9.731 1.00 0.00 O ATOM 384 CB CYS A 27 -9.067 6.434 8.399 1.00 0.00 C ATOM 385 SG CYS A 27 -8.258 7.906 7.749 1.00 0.00 S ATOM 0 H CYS A 27 -8.594 4.605 6.697 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.164 5.477 9.017 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.836 6.130 7.688 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.577 6.710 9.322 1.00 0.00 H new ATOM 390 N SER A 28 -8.749 5.069 11.027 1.00 0.00 N ATOM 391 CA SER A 28 -9.357 4.676 12.320 1.00 0.00 C ATOM 392 C SER A 28 -10.927 4.644 12.294 1.00 0.00 C ATOM 393 O SER A 28 -11.597 4.620 11.257 1.00 0.00 O ATOM 394 CB SER A 28 -8.750 5.716 13.322 1.00 0.00 C ATOM 395 OG SER A 28 -8.799 5.221 14.654 1.00 0.00 O ATOM 0 H SER A 28 -8.221 5.939 11.099 1.00 0.00 H new ATOM 0 HA SER A 28 -9.129 3.648 12.602 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.718 5.933 13.047 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.301 6.654 13.257 1.00 0.00 H new ATOM 0 HG SER A 28 -8.414 5.884 15.264 1.00 0.00 H new ATOM 401 N MET A 29 -11.474 4.600 13.509 1.00 0.00 N ATOM 402 CA MET A 29 -12.936 4.497 13.815 1.00 0.00 C ATOM 403 C MET A 29 -13.836 5.651 13.275 1.00 0.00 C ATOM 404 O MET A 29 -14.973 5.425 12.855 1.00 0.00 O ATOM 405 CB MET A 29 -13.035 4.447 15.364 1.00 0.00 C ATOM 406 CG MET A 29 -12.620 5.646 16.246 1.00 0.00 C ATOM 407 SD MET A 29 -12.511 5.139 17.978 1.00 0.00 S ATOM 408 CE MET A 29 -14.217 5.335 18.535 1.00 0.00 C ATOM 0 H MET A 29 -10.904 4.635 14.354 1.00 0.00 H new ATOM 0 HA MET A 29 -13.319 3.612 13.306 1.00 0.00 H new ATOM 0 HB2 MET A 29 -14.074 4.222 15.606 1.00 0.00 H new ATOM 0 HB3 MET A 29 -12.440 3.594 15.691 1.00 0.00 H new ATOM 0 HG2 MET A 29 -11.658 6.036 15.913 1.00 0.00 H new ATOM 0 HG3 MET A 29 -13.345 6.453 16.141 1.00 0.00 H new ATOM 0 HE1 MET A 29 -14.291 5.056 19.586 1.00 0.00 H new ATOM 0 HE2 MET A 29 -14.523 6.374 18.413 1.00 0.00 H new ATOM 0 HE3 MET A 29 -14.869 4.693 17.943 1.00 0.00 H new ATOM 418 N ILE A 30 -13.289 6.867 13.314 1.00 0.00 N ATOM 419 CA ILE A 30 -13.984 8.126 12.898 1.00 0.00 C ATOM 420 C ILE A 30 -14.080 8.165 11.330 1.00 0.00 C ATOM 421 O ILE A 30 -15.174 8.382 10.801 1.00 0.00 O ATOM 422 CB ILE A 30 -13.199 9.394 13.444 1.00 0.00 C ATOM 423 CG1 ILE A 30 -13.038 9.380 14.999 1.00 0.00 C ATOM 424 CG2 ILE A 30 -13.964 10.693 13.055 1.00 0.00 C ATOM 425 CD1 ILE A 30 -12.091 10.442 15.585 1.00 0.00 C ATOM 0 H ILE A 30 -12.335 7.027 13.638 1.00 0.00 H new ATOM 0 HA ILE A 30 -14.989 8.146 13.319 1.00 0.00 H new ATOM 0 HB ILE A 30 -12.207 9.364 12.993 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -14.022 9.511 15.448 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -12.679 8.395 15.299 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -13.422 11.561 13.431 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -14.043 10.757 11.970 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -14.963 10.672 13.491 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -12.056 10.339 16.670 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -11.091 10.304 15.175 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -12.455 11.436 15.326 1.00 0.00 H new ATOM 437 N GLY A 31 -12.948 7.984 10.629 1.00 0.00 N ATOM 438 CA GLY A 31 -12.854 8.218 9.163 1.00 0.00 C ATOM 439 C GLY A 31 -11.681 9.127 8.727 1.00 0.00 C ATOM 440 O GLY A 31 -11.049 8.850 7.706 1.00 0.00 O ATOM 0 H GLY A 31 -12.073 7.674 11.052 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.756 7.256 8.661 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.788 8.663 8.819 1.00 0.00 H new ATOM 444 N THR A 32 -11.404 10.195 9.497 1.00 0.00 N ATOM 445 CA THR A 32 -10.182 11.039 9.342 1.00 0.00 C ATOM 446 C THR A 32 -9.224 10.752 10.545 1.00 0.00 C ATOM 447 O THR A 32 -9.622 10.201 11.578 1.00 0.00 O ATOM 448 CB THR A 32 -10.546 12.561 9.303 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.330 12.923 10.440 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.357 12.942 8.049 1.00 0.00 C ATOM 0 H THR A 32 -12.017 10.507 10.250 1.00 0.00 H new ATOM 0 HA THR A 32 -9.694 10.790 8.399 1.00 0.00 H new ATOM 0 HB THR A 32 -9.595 13.093 9.294 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.546 13.878 10.398 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.583 14.008 8.072 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.775 12.713 7.156 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.287 12.374 8.031 1.00 0.00 H new ATOM 458 N ASN A 33 -7.933 11.131 10.371 1.00 0.00 N ATOM 459 CA ASN A 33 -6.788 10.805 11.286 1.00 0.00 C ATOM 460 C ASN A 33 -6.517 9.281 11.148 1.00 0.00 C ATOM 461 O ASN A 33 -6.899 8.473 12.005 1.00 0.00 O ATOM 462 CB ASN A 33 -7.061 11.187 12.782 1.00 0.00 C ATOM 463 CG ASN A 33 -7.091 12.701 13.067 1.00 0.00 C ATOM 464 OD1 ASN A 33 -6.061 13.374 13.063 1.00 0.00 O ATOM 465 ND2 ASN A 33 -8.263 13.263 13.321 1.00 0.00 N ATOM 0 H ASN A 33 -7.641 11.689 9.569 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.920 11.397 10.995 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.015 10.756 13.084 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.293 10.729 13.405 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.318 14.263 13.516 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.111 12.696 13.322 1.00 0.00 H new ATOM 472 N CYS A 34 -5.861 8.901 10.029 1.00 0.00 N ATOM 473 CA CYS A 34 -5.734 7.466 9.663 1.00 0.00 C ATOM 474 C CYS A 34 -4.717 6.693 10.563 1.00 0.00 C ATOM 475 O CYS A 34 -3.980 7.283 11.358 1.00 0.00 O ATOM 476 CB CYS A 34 -5.238 7.318 8.188 1.00 0.00 C ATOM 477 SG CYS A 34 -6.507 7.511 6.937 1.00 0.00 S ATOM 0 H CYS A 34 -5.420 9.548 9.375 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.729 7.042 9.800 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.457 8.056 8.008 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.781 6.335 8.071 1.00 0.00 H new ATOM 482 N GLU A 35 -4.690 5.348 10.399 1.00 0.00 N ATOM 483 CA GLU A 35 -3.607 4.502 11.004 1.00 0.00 C ATOM 484 C GLU A 35 -3.017 3.549 9.899 1.00 0.00 C ATOM 485 O GLU A 35 -3.536 3.417 8.785 1.00 0.00 O ATOM 486 CB GLU A 35 -4.103 3.624 12.191 1.00 0.00 C ATOM 487 CG GLU A 35 -5.178 4.175 13.148 1.00 0.00 C ATOM 488 CD GLU A 35 -5.546 3.184 14.253 1.00 0.00 C ATOM 489 OE1 GLU A 35 -6.531 2.447 14.201 1.00 0.00 O ATOM 490 OE2 GLU A 35 -4.653 3.211 15.294 1.00 0.00 O ATOM 0 H GLU A 35 -5.385 4.825 9.866 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.854 5.188 11.392 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.486 2.694 11.771 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.231 3.367 12.793 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.818 5.099 13.599 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -6.072 4.426 12.578 1.00 0.00 H new ATOM 498 N CYS A 36 -1.897 2.879 10.241 1.00 0.00 N ATOM 499 CA CYS A 36 -1.063 2.103 9.271 1.00 0.00 C ATOM 500 C CYS A 36 -1.698 0.694 9.049 1.00 0.00 C ATOM 501 O CYS A 36 -2.321 0.120 9.950 1.00 0.00 O ATOM 502 CB CYS A 36 0.413 1.894 9.792 1.00 0.00 C ATOM 503 SG CYS A 36 1.358 1.365 8.369 1.00 0.00 S ATOM 0 H CYS A 36 -1.537 2.854 11.195 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.030 2.675 8.344 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.816 2.817 10.208 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.446 1.146 10.584 1.00 0.00 H new ATOM 508 N THR A 37 -1.492 0.118 7.849 1.00 0.00 N ATOM 509 CA THR A 37 -1.902 -1.290 7.568 1.00 0.00 C ATOM 510 C THR A 37 -0.733 -2.248 8.002 1.00 0.00 C ATOM 511 O THR A 37 0.375 -2.082 7.478 1.00 0.00 O ATOM 512 CB THR A 37 -2.208 -1.522 6.055 1.00 0.00 C ATOM 513 OG1 THR A 37 -1.110 -1.121 5.236 1.00 0.00 O ATOM 514 CG2 THR A 37 -3.439 -0.724 5.593 1.00 0.00 C ATOM 0 H THR A 37 -1.050 0.591 7.061 1.00 0.00 H new ATOM 0 HA THR A 37 -2.814 -1.495 8.128 1.00 0.00 H new ATOM 0 HB THR A 37 -2.394 -2.591 5.948 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.062 -0.143 5.210 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.619 -0.913 4.535 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.311 -1.033 6.170 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.261 0.340 5.747 1.00 0.00 H new ATOM 522 N PRO A 38 -0.916 -3.255 8.913 1.00 0.00 N ATOM 523 CA PRO A 38 0.115 -4.283 9.240 1.00 0.00 C ATOM 524 C PRO A 38 0.733 -5.030 8.007 1.00 0.00 C ATOM 525 O PRO A 38 1.941 -4.908 7.805 1.00 0.00 O ATOM 526 CB PRO A 38 -0.635 -5.237 10.203 1.00 0.00 C ATOM 527 CG PRO A 38 -1.780 -4.424 10.802 1.00 0.00 C ATOM 528 CD PRO A 38 -2.133 -3.400 9.729 1.00 0.00 C ATOM 0 HA PRO A 38 1.003 -3.825 9.676 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.014 -6.109 9.670 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.031 -5.605 10.983 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.634 -5.059 11.039 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.477 -3.937 11.729 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.974 -3.739 9.124 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.423 -2.448 10.174 1.00 0.00 H new ATOM 536 N ARG A 39 -0.106 -5.733 7.206 1.00 0.00 N ATOM 537 CA ARG A 39 0.194 -6.430 5.908 1.00 0.00 C ATOM 538 C ARG A 39 1.448 -7.380 5.945 1.00 0.00 C ATOM 539 O ARG A 39 2.542 -7.036 6.399 1.00 0.00 O ATOM 540 CB ARG A 39 0.388 -5.370 4.772 1.00 0.00 C ATOM 541 CG ARG A 39 1.521 -4.312 4.815 1.00 0.00 C ATOM 542 CD ARG A 39 1.757 -3.591 3.474 1.00 0.00 C ATOM 543 NE ARG A 39 2.586 -4.406 2.550 1.00 0.00 N ATOM 544 CZ ARG A 39 2.931 -4.039 1.302 1.00 0.00 C ATOM 545 NH1 ARG A 39 2.557 -2.896 0.731 1.00 0.00 N ATOM 546 NH2 ARG A 39 3.687 -4.864 0.601 1.00 0.00 N ATOM 0 H ARG A 39 -1.088 -5.842 7.461 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.667 -7.071 5.716 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.513 -5.926 3.843 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.550 -4.821 4.692 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.283 -3.570 5.577 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.447 -4.799 5.122 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.798 -3.372 3.005 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.248 -2.635 3.656 1.00 0.00 H new ATOM 0 HE ARG A 39 2.918 -5.310 2.886 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.973 -2.236 1.245 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.855 -2.680 -0.220 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.991 -5.748 1.009 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.967 -4.617 -0.348 1.00 0.00 H new ATOM 559 N LEU A 40 1.260 -8.591 5.367 1.00 0.00 N ATOM 560 CA LEU A 40 2.322 -9.608 5.065 1.00 0.00 C ATOM 561 C LEU A 40 2.861 -10.213 6.404 1.00 0.00 C ATOM 562 O LEU A 40 3.663 -9.597 7.115 1.00 0.00 O ATOM 563 CB LEU A 40 3.480 -8.964 4.222 1.00 0.00 C ATOM 564 CG LEU A 40 4.339 -9.925 3.350 1.00 0.00 C ATOM 565 CD1 LEU A 40 5.186 -9.120 2.342 1.00 0.00 C ATOM 566 CD2 LEU A 40 5.262 -10.864 4.156 1.00 0.00 C ATOM 0 H LEU A 40 0.333 -8.908 5.084 1.00 0.00 H new ATOM 0 HA LEU A 40 1.892 -10.413 4.468 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.043 -8.211 3.566 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.147 -8.441 4.907 1.00 0.00 H new ATOM 0 HG LEU A 40 3.623 -10.564 2.833 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.782 -9.805 1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.528 -8.543 1.692 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.848 -8.443 2.882 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.824 -11.499 3.470 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.955 -10.270 4.751 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.659 -11.488 4.816 1.00 0.00 H new ATOM 578 N ILE A 41 2.427 -11.453 6.699 1.00 0.00 N ATOM 579 CA ILE A 41 2.993 -12.285 7.801 1.00 0.00 C ATOM 580 C ILE A 41 3.869 -13.407 7.144 1.00 0.00 C ATOM 581 O ILE A 41 3.460 -14.061 6.175 1.00 0.00 O ATOM 582 CB ILE A 41 1.803 -12.831 8.697 1.00 0.00 C ATOM 583 CG1 ILE A 41 2.335 -13.593 9.952 1.00 0.00 C ATOM 584 CG2 ILE A 41 0.878 -13.824 7.932 1.00 0.00 C ATOM 585 CD1 ILE A 41 3.072 -12.730 10.989 1.00 0.00 C ATOM 0 H ILE A 41 1.675 -11.914 6.186 1.00 0.00 H new ATOM 0 HA ILE A 41 3.638 -11.717 8.471 1.00 0.00 H new ATOM 0 HB ILE A 41 1.239 -11.944 8.983 1.00 0.00 H new ATOM 0 HG12 ILE A 41 1.493 -14.080 10.443 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.009 -14.382 9.618 1.00 0.00 H new ATOM 0 HG21 ILE A 41 0.082 -14.164 8.595 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.441 -13.323 7.068 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.462 -14.681 7.597 1.00 0.00 H new ATOM 0 HD11 ILE A 41 3.399 -13.357 11.818 1.00 0.00 H new ATOM 0 HD12 ILE A 41 3.940 -12.263 10.523 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.401 -11.957 11.362 1.00 0.00 H new ATOM 597 N MET A 42 5.075 -13.631 7.704 1.00 0.00 N ATOM 598 CA MET A 42 5.990 -14.704 7.236 1.00 0.00 C ATOM 599 C MET A 42 5.620 -16.030 7.968 1.00 0.00 C ATOM 600 O MET A 42 5.876 -16.188 9.167 1.00 0.00 O ATOM 601 CB MET A 42 7.457 -14.280 7.530 1.00 0.00 C ATOM 602 CG MET A 42 8.523 -15.195 6.900 1.00 0.00 C ATOM 603 SD MET A 42 10.166 -14.611 7.362 1.00 0.00 S ATOM 604 CE MET A 42 11.203 -15.767 6.444 1.00 0.00 C ATOM 0 H MET A 42 5.443 -13.084 8.483 1.00 0.00 H new ATOM 0 HA MET A 42 5.891 -14.863 6.162 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.608 -13.263 7.167 1.00 0.00 H new ATOM 0 HB3 MET A 42 7.607 -14.258 8.609 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.382 -16.222 7.238 1.00 0.00 H new ATOM 0 HG3 MET A 42 8.419 -15.199 5.815 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.253 -15.537 6.626 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.992 -16.785 6.773 1.00 0.00 H new ATOM 0 HE3 MET A 42 10.991 -15.679 5.378 1.00 0.00 H new ATOM 614 N GLU A 43 5.018 -16.967 7.214 1.00 0.00 N ATOM 615 CA GLU A 43 4.740 -18.346 7.694 1.00 0.00 C ATOM 616 C GLU A 43 5.578 -19.326 6.830 1.00 0.00 C ATOM 617 O GLU A 43 5.599 -19.268 5.595 1.00 0.00 O ATOM 618 CB GLU A 43 3.222 -18.642 7.581 1.00 0.00 C ATOM 619 CG GLU A 43 2.722 -20.012 8.101 1.00 0.00 C ATOM 620 CD GLU A 43 2.842 -20.201 9.618 1.00 0.00 C ATOM 621 OE1 GLU A 43 1.960 -19.877 10.412 1.00 0.00 O ATOM 622 OE2 GLU A 43 4.038 -20.764 9.980 1.00 0.00 O ATOM 0 H GLU A 43 4.709 -16.797 6.257 1.00 0.00 H new ATOM 0 HA GLU A 43 5.017 -18.462 8.742 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.686 -17.861 8.120 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.939 -18.557 6.532 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.678 -20.136 7.814 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.285 -20.802 7.604 1.00 0.00 H new ATOM 630 N GLY A 44 6.274 -20.221 7.538 1.00 0.00 N ATOM 631 CA GLY A 44 7.262 -21.141 6.933 1.00 0.00 C ATOM 632 C GLY A 44 8.671 -20.523 6.899 1.00 0.00 C ATOM 633 O GLY A 44 9.087 -19.994 5.864 1.00 0.00 O ATOM 0 H GLY A 44 6.174 -20.334 8.547 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.287 -22.072 7.500 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.951 -21.393 5.919 1.00 0.00 H new ATOM 637 N LEU A 45 9.382 -20.593 8.038 1.00 0.00 N ATOM 638 CA LEU A 45 10.746 -20.012 8.181 1.00 0.00 C ATOM 639 C LEU A 45 11.788 -21.130 7.872 1.00 0.00 C ATOM 640 O LEU A 45 12.413 -21.086 6.808 1.00 0.00 O ATOM 641 CB LEU A 45 10.900 -19.410 9.616 1.00 0.00 C ATOM 642 CG LEU A 45 10.277 -18.005 9.875 1.00 0.00 C ATOM 643 CD1 LEU A 45 8.734 -17.978 9.886 1.00 0.00 C ATOM 644 CD2 LEU A 45 10.803 -17.418 11.201 1.00 0.00 C ATOM 0 H LEU A 45 9.039 -21.048 8.884 1.00 0.00 H new ATOM 0 HA LEU A 45 10.914 -19.197 7.477 1.00 0.00 H new ATOM 0 HB2 LEU A 45 10.458 -20.110 10.324 1.00 0.00 H new ATOM 0 HB3 LEU A 45 11.964 -19.354 9.845 1.00 0.00 H new ATOM 0 HG LEU A 45 10.591 -17.396 9.027 1.00 0.00 H new ATOM 0 HD11 LEU A 45 8.389 -16.961 10.073 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.357 -18.317 8.921 1.00 0.00 H new ATOM 0 HD13 LEU A 45 8.364 -18.637 10.672 1.00 0.00 H new ATOM 0 HD21 LEU A 45 10.358 -16.437 11.366 1.00 0.00 H new ATOM 0 HD22 LEU A 45 10.536 -18.081 12.024 1.00 0.00 H new ATOM 0 HD23 LEU A 45 11.888 -17.321 11.151 1.00 0.00 H new ATOM 656 N SER A 46 11.927 -22.142 8.751 1.00 0.00 N ATOM 657 CA SER A 46 12.624 -23.416 8.424 1.00 0.00 C ATOM 658 C SER A 46 11.575 -24.441 7.891 1.00 0.00 C ATOM 659 O SER A 46 11.582 -24.735 6.692 1.00 0.00 O ATOM 660 CB SER A 46 13.368 -23.914 9.690 1.00 0.00 C ATOM 661 OG SER A 46 14.429 -23.031 10.039 1.00 0.00 O ATOM 0 H SER A 46 11.564 -22.107 9.704 1.00 0.00 H new ATOM 0 HA SER A 46 13.369 -23.278 7.641 1.00 0.00 H new ATOM 0 HB2 SER A 46 12.667 -23.992 10.521 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.765 -24.913 9.513 1.00 0.00 H new ATOM 0 HG SER A 46 14.882 -23.365 10.841 1.00 0.00 H new ATOM 667 N PHE A 47 10.663 -24.936 8.751 1.00 0.00 N ATOM 668 CA PHE A 47 9.468 -25.706 8.324 1.00 0.00 C ATOM 669 C PHE A 47 8.354 -25.411 9.370 1.00 0.00 C ATOM 670 O PHE A 47 8.407 -25.897 10.506 1.00 0.00 O ATOM 671 CB PHE A 47 9.804 -27.226 8.240 1.00 0.00 C ATOM 672 CG PHE A 47 8.687 -28.105 7.644 1.00 0.00 C ATOM 673 CD1 PHE A 47 8.513 -28.184 6.257 1.00 0.00 C ATOM 674 CD2 PHE A 47 7.829 -28.824 8.484 1.00 0.00 C ATOM 675 CE1 PHE A 47 7.494 -28.968 5.720 1.00 0.00 C ATOM 676 CE2 PHE A 47 6.810 -29.607 7.945 1.00 0.00 C ATOM 677 CZ PHE A 47 6.644 -29.678 6.564 1.00 0.00 C ATOM 0 H PHE A 47 10.730 -24.816 9.762 1.00 0.00 H new ATOM 0 HA PHE A 47 9.133 -25.413 7.329 1.00 0.00 H new ATOM 0 HB2 PHE A 47 10.705 -27.352 7.639 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.036 -27.588 9.242 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.172 -27.635 5.600 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.957 -28.772 9.555 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.363 -29.025 4.649 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.149 -30.158 8.598 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.854 -30.285 6.147 1.00 0.00 H new ATOM 687 N ALA A 48 7.351 -24.607 8.968 1.00 0.00 N ATOM 688 CA ALA A 48 6.211 -24.240 9.842 1.00 0.00 C ATOM 689 C ALA A 48 4.961 -24.054 8.958 1.00 0.00 C ATOM 690 O ALA A 48 4.814 -23.138 8.147 1.00 0.00 O ATOM 691 CB ALA A 48 6.534 -22.943 10.613 1.00 0.00 C ATOM 692 OXT ALA A 48 4.028 -25.035 9.177 1.00 0.00 O ATOM 0 H ALA A 48 7.304 -24.194 8.036 1.00 0.00 H new ATOM 0 HA ALA A 48 6.026 -25.027 10.573 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.691 -22.681 11.253 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.422 -23.096 11.227 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.718 -22.135 9.905 1.00 0.00 H new TER 699 ALA A 48