USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 306 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 Single : A 1 GLY N :NH3+ -115:sc= 0.079 (180deg=0) USER MOD Single : A 2 SER OG : rot -51:sc= 0.372 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -98:sc= 0.0014 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0.1) USER MOD Single : A 21 ASN : amide:sc= -3.29! C(o=-3.3!,f=-4.4!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -170:sc= -0.287 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.071 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 39:sc= 0.471 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -150:sc= -1.33 (180deg=-2.82!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.510 2.780 34.101 1.00 0.00 N ATOM 2 CA GLY A 1 -2.354 3.324 33.413 1.00 0.00 C ATOM 3 C GLY A 1 -1.289 2.277 33.151 1.00 0.00 C ATOM 4 O GLY A 1 -1.356 1.167 33.680 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.342 2.836 33.479 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.330 1.786 34.350 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.688 3.327 34.967 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.671 3.760 32.466 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.927 4.131 34.009 1.00 0.00 H new ATOM 8 N SER A 2 -0.304 2.629 32.330 1.00 0.00 N ATOM 9 CA SER A 2 0.776 1.709 31.994 1.00 0.00 C ATOM 10 C SER A 2 0.230 0.449 31.330 1.00 0.00 C ATOM 11 O SER A 2 0.670 -0.662 31.625 1.00 0.00 O ATOM 12 CB SER A 2 1.566 1.336 33.250 1.00 0.00 C ATOM 13 OG SER A 2 2.739 0.613 32.919 1.00 0.00 O ATOM 0 H SER A 2 -0.232 3.544 31.886 1.00 0.00 H new ATOM 0 HA SER A 2 1.441 2.210 31.291 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.834 2.240 33.796 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.941 0.737 33.912 1.00 0.00 H new ATOM 0 HG SER A 2 2.507 -0.135 32.330 1.00 0.00 H new ATOM 19 N SER A 3 -0.732 0.630 30.431 1.00 0.00 N ATOM 20 CA SER A 3 -1.342 -0.491 29.727 1.00 0.00 C ATOM 21 C SER A 3 -1.496 -0.181 28.241 1.00 0.00 C ATOM 22 O SER A 3 -2.241 0.719 27.857 1.00 0.00 O ATOM 23 CB SER A 3 -2.707 -0.821 30.335 1.00 0.00 C ATOM 24 OG SER A 3 -3.358 -1.845 29.603 1.00 0.00 O ATOM 0 H SER A 3 -1.106 1.543 30.173 1.00 0.00 H new ATOM 0 HA SER A 3 -0.686 -1.355 29.834 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.581 -1.135 31.371 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.329 0.074 30.346 1.00 0.00 H new ATOM 0 HG SER A 3 -4.227 -2.038 30.013 1.00 0.00 H new ATOM 30 N GLY A 4 -0.784 -0.935 27.409 1.00 0.00 N ATOM 31 CA GLY A 4 -0.855 -0.726 25.975 1.00 0.00 C ATOM 32 C GLY A 4 0.516 -0.682 25.327 1.00 0.00 C ATOM 33 O GLY A 4 1.530 -0.893 25.992 1.00 0.00 O ATOM 0 H GLY A 4 -0.160 -1.686 27.702 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.442 -1.526 25.523 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.379 0.208 25.772 1.00 0.00 H new ATOM 37 N SER A 5 0.545 -0.409 24.027 1.00 0.00 N ATOM 38 CA SER A 5 1.801 -0.344 23.288 1.00 0.00 C ATOM 39 C SER A 5 2.189 1.104 23.003 1.00 0.00 C ATOM 40 O SER A 5 1.393 2.022 23.201 1.00 0.00 O ATOM 41 CB SER A 5 1.686 -1.121 21.975 1.00 0.00 C ATOM 42 OG SER A 5 1.634 -2.517 22.212 1.00 0.00 O ATOM 0 H SER A 5 -0.286 -0.229 23.464 1.00 0.00 H new ATOM 0 HA SER A 5 2.579 -0.797 23.902 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.790 -0.806 21.440 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.538 -0.889 21.336 1.00 0.00 H new ATOM 0 HG SER A 5 1.559 -2.991 21.358 1.00 0.00 H new ATOM 48 N SER A 6 3.418 1.300 22.538 1.00 0.00 N ATOM 49 CA SER A 6 3.915 2.636 22.229 1.00 0.00 C ATOM 50 C SER A 6 3.726 2.957 20.749 1.00 0.00 C ATOM 51 O SER A 6 3.847 2.082 19.892 1.00 0.00 O ATOM 52 CB SER A 6 5.394 2.752 22.603 1.00 0.00 C ATOM 53 OG SER A 6 5.566 2.747 24.009 1.00 0.00 O ATOM 0 H SER A 6 4.089 0.551 22.367 1.00 0.00 H new ATOM 0 HA SER A 6 3.342 3.355 22.815 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.950 1.924 22.163 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.807 3.671 22.186 1.00 0.00 H new ATOM 0 HG SER A 6 6.520 2.820 24.222 1.00 0.00 H new ATOM 59 N GLY A 7 3.428 4.219 20.457 1.00 0.00 N ATOM 60 CA GLY A 7 3.227 4.635 19.081 1.00 0.00 C ATOM 61 C GLY A 7 1.913 5.364 18.882 1.00 0.00 C ATOM 62 O GLY A 7 0.856 4.917 19.328 1.00 0.00 O ATOM 0 H GLY A 7 3.322 4.961 21.149 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.049 5.284 18.777 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.255 3.760 18.432 1.00 0.00 H new ATOM 66 N PRO A 8 1.970 6.517 18.199 1.00 0.00 N ATOM 67 CA PRO A 8 0.784 7.335 17.927 1.00 0.00 C ATOM 68 C PRO A 8 -0.159 6.675 16.927 1.00 0.00 C ATOM 69 O PRO A 8 0.171 5.649 16.334 1.00 0.00 O ATOM 70 CB PRO A 8 1.369 8.623 17.342 1.00 0.00 C ATOM 71 CG PRO A 8 2.677 8.215 16.759 1.00 0.00 C ATOM 72 CD PRO A 8 3.195 7.111 17.639 1.00 0.00 C ATOM 0 HA PRO A 8 0.183 7.492 18.822 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.712 9.047 16.582 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.499 9.384 18.112 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.556 7.871 15.732 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.372 9.054 16.735 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.772 6.381 17.071 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.849 7.495 18.422 1.00 0.00 H new ATOM 80 N GLU A 9 -1.333 7.272 16.745 1.00 0.00 N ATOM 81 CA GLU A 9 -2.323 6.740 15.816 1.00 0.00 C ATOM 82 C GLU A 9 -1.914 7.011 14.371 1.00 0.00 C ATOM 83 O GLU A 9 -1.704 8.157 13.978 1.00 0.00 O ATOM 84 CB GLU A 9 -3.696 7.356 16.092 1.00 0.00 C ATOM 85 CG GLU A 9 -4.407 6.746 17.289 1.00 0.00 C ATOM 86 CD GLU A 9 -3.480 6.531 18.470 1.00 0.00 C ATOM 87 OE1 GLU A 9 -2.737 5.528 18.465 1.00 0.00 O ATOM 88 OE2 GLU A 9 -3.498 7.366 19.399 1.00 0.00 O ATOM 0 H GLU A 9 -1.621 8.123 17.228 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.380 5.662 15.964 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.578 8.427 16.257 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.323 7.237 15.208 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.228 7.397 17.590 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.847 5.792 16.998 1.00 0.00 H new ATOM 95 N GLY A 10 -1.802 5.944 13.584 1.00 0.00 N ATOM 96 CA GLY A 10 -1.417 6.087 12.192 1.00 0.00 C ATOM 97 C GLY A 10 -0.577 4.925 11.701 1.00 0.00 C ATOM 98 O GLY A 10 -0.887 4.315 10.678 1.00 0.00 O ATOM 0 H GLY A 10 -1.971 4.984 13.886 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.313 6.169 11.577 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.858 7.014 12.066 1.00 0.00 H new ATOM 102 N SER A 11 0.491 4.619 12.431 1.00 0.00 N ATOM 103 CA SER A 11 1.383 3.526 12.060 1.00 0.00 C ATOM 104 C SER A 11 0.600 2.232 11.859 1.00 0.00 C ATOM 105 O SER A 11 -0.416 2.000 12.515 1.00 0.00 O ATOM 106 CB SER A 11 2.453 3.327 13.134 1.00 0.00 C ATOM 107 OG SER A 11 3.399 4.382 13.113 1.00 0.00 O ATOM 0 H SER A 11 0.760 5.112 13.282 1.00 0.00 H new ATOM 0 HA SER A 11 1.868 3.787 11.119 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.982 3.276 14.116 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.961 2.376 12.974 1.00 0.00 H new ATOM 0 HG SER A 11 4.195 4.098 12.618 1.00 0.00 H new ATOM 113 N TRP A 12 1.081 1.393 10.949 1.00 0.00 N ATOM 114 CA TRP A 12 0.428 0.121 10.661 1.00 0.00 C ATOM 115 C TRP A 12 1.280 -1.050 11.139 1.00 0.00 C ATOM 116 O TRP A 12 2.388 -1.265 10.647 1.00 0.00 O ATOM 117 CB TRP A 12 0.157 -0.008 9.161 1.00 0.00 C ATOM 118 CG TRP A 12 1.405 -0.041 8.333 1.00 0.00 C ATOM 119 CD1 TRP A 12 2.111 1.033 7.872 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.093 -1.207 7.865 1.00 0.00 C ATOM 121 NE1 TRP A 12 3.197 0.605 7.146 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.209 -0.764 7.128 1.00 0.00 C ATOM 123 CE3 TRP A 12 1.877 -2.581 8.000 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.102 -1.648 6.528 1.00 0.00 C ATOM 125 CZ3 TRP A 12 2.764 -3.456 7.403 1.00 0.00 C ATOM 126 CH2 TRP A 12 3.866 -2.987 6.675 1.00 0.00 C ATOM 0 H TRP A 12 1.921 1.570 10.398 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.520 0.098 11.198 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.415 -0.918 8.979 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.463 0.828 8.838 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.854 2.067 8.051 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.883 1.210 6.694 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.032 -2.952 8.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.951 -1.289 5.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.605 -4.520 7.499 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.542 -3.697 6.221 1.00 0.00 H new ATOM 137 N ASP A 13 0.757 -1.803 12.100 1.00 0.00 N ATOM 138 CA ASP A 13 1.470 -2.954 12.643 1.00 0.00 C ATOM 139 C ASP A 13 1.482 -4.107 11.644 1.00 0.00 C ATOM 140 O ASP A 13 0.459 -4.428 11.039 1.00 0.00 O ATOM 141 CB ASP A 13 0.827 -3.406 13.955 1.00 0.00 C ATOM 142 CG ASP A 13 1.153 -2.478 15.109 1.00 0.00 C ATOM 143 OD1 ASP A 13 0.454 -1.455 15.264 1.00 0.00 O ATOM 144 OD2 ASP A 13 2.107 -2.775 15.858 1.00 0.00 O ATOM 0 H ASP A 13 -0.158 -1.637 12.519 1.00 0.00 H new ATOM 0 HA ASP A 13 2.500 -2.654 12.836 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.254 -3.457 13.828 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.167 -4.413 14.195 1.00 0.00 H new ATOM 149 N CYS A 14 2.646 -4.725 11.477 1.00 0.00 N ATOM 150 CA CYS A 14 2.793 -5.842 10.551 1.00 0.00 C ATOM 151 C CYS A 14 2.297 -7.140 11.181 1.00 0.00 C ATOM 152 O CYS A 14 2.228 -7.261 12.404 1.00 0.00 O ATOM 153 CB CYS A 14 4.255 -5.993 10.129 1.00 0.00 C ATOM 154 SG CYS A 14 4.615 -7.537 9.233 1.00 0.00 S ATOM 0 H CYS A 14 3.502 -4.471 11.971 1.00 0.00 H new ATOM 0 HA CYS A 14 2.187 -5.632 9.669 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.529 -5.147 9.498 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.885 -5.946 11.017 1.00 0.00 H new ATOM 159 N GLU A 15 1.954 -8.108 10.337 1.00 0.00 N ATOM 160 CA GLU A 15 1.464 -9.397 10.812 1.00 0.00 C ATOM 161 C GLU A 15 2.440 -10.515 10.455 1.00 0.00 C ATOM 162 O GLU A 15 2.507 -11.538 11.138 1.00 0.00 O ATOM 163 CB GLU A 15 0.088 -9.696 10.214 1.00 0.00 C ATOM 164 CG GLU A 15 0.090 -9.786 8.697 1.00 0.00 C ATOM 165 CD GLU A 15 -1.309 -9.780 8.111 1.00 0.00 C ATOM 166 OE1 GLU A 15 -1.830 -8.681 7.829 1.00 0.00 O ATOM 167 OE2 GLU A 15 -1.881 -10.876 7.934 1.00 0.00 O ATOM 0 H GLU A 15 2.006 -8.024 9.322 1.00 0.00 H new ATOM 0 HA GLU A 15 1.377 -9.347 11.897 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.281 -10.636 10.625 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.610 -8.918 10.522 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.655 -8.949 8.288 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.604 -10.697 8.391 1.00 0.00 H new ATOM 174 N LEU A 16 3.196 -10.312 9.382 1.00 0.00 N ATOM 175 CA LEU A 16 4.168 -11.302 8.933 1.00 0.00 C ATOM 176 C LEU A 16 5.212 -11.568 10.012 1.00 0.00 C ATOM 177 O LEU A 16 5.398 -12.706 10.444 1.00 0.00 O ATOM 178 CB LEU A 16 4.854 -10.827 7.650 1.00 0.00 C ATOM 179 CG LEU A 16 5.324 -11.924 6.695 1.00 0.00 C ATOM 180 CD1 LEU A 16 6.455 -12.727 7.319 1.00 0.00 C ATOM 181 CD2 LEU A 16 4.165 -12.836 6.318 1.00 0.00 C ATOM 0 H LEU A 16 3.155 -9.471 8.807 1.00 0.00 H new ATOM 0 HA LEU A 16 3.636 -12.232 8.731 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.164 -10.176 7.113 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.716 -10.220 7.926 1.00 0.00 H new ATOM 0 HG LEU A 16 5.699 -11.452 5.787 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.776 -13.503 6.625 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.293 -12.066 7.537 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.107 -13.188 8.243 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.518 -13.611 5.638 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.760 -13.300 7.217 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.386 -12.251 5.829 1.00 0.00 H new ATOM 193 N CYS A 17 5.890 -10.511 10.446 1.00 0.00 N ATOM 194 CA CYS A 17 6.914 -10.629 11.477 1.00 0.00 C ATOM 195 C CYS A 17 6.473 -9.937 12.764 1.00 0.00 C ATOM 196 O CYS A 17 7.204 -9.921 13.755 1.00 0.00 O ATOM 197 CB CYS A 17 8.233 -10.026 10.987 1.00 0.00 C ATOM 198 SG CYS A 17 8.137 -8.250 10.593 1.00 0.00 S ATOM 0 H CYS A 17 5.749 -9.562 10.099 1.00 0.00 H new ATOM 0 HA CYS A 17 7.062 -11.688 11.687 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.995 -10.177 11.751 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.560 -10.567 10.099 1.00 0.00 H new ATOM 203 N LEU A 18 5.274 -9.365 12.740 1.00 0.00 N ATOM 204 CA LEU A 18 4.735 -8.671 13.905 1.00 0.00 C ATOM 205 C LEU A 18 5.615 -7.487 14.289 1.00 0.00 C ATOM 206 O LEU A 18 5.908 -7.273 15.466 1.00 0.00 O ATOM 207 CB LEU A 18 4.613 -9.635 15.086 1.00 0.00 C ATOM 208 CG LEU A 18 3.426 -10.599 15.046 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.117 -9.840 15.198 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.433 -11.401 13.753 1.00 0.00 C ATOM 0 H LEU A 18 4.657 -9.368 11.928 1.00 0.00 H new ATOM 0 HA LEU A 18 3.745 -8.295 13.647 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.530 -10.221 15.147 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.548 -9.049 16.003 1.00 0.00 H new ATOM 0 HG LEU A 18 3.518 -11.294 15.881 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.284 -10.542 15.167 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.111 -9.312 16.151 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.016 -9.122 14.384 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.581 -12.081 13.742 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.366 -10.722 12.903 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.357 -11.975 13.686 1.00 0.00 H new ATOM 222 N VAL A 19 6.033 -6.717 13.289 1.00 0.00 N ATOM 223 CA VAL A 19 6.878 -5.552 13.522 1.00 0.00 C ATOM 224 C VAL A 19 6.205 -4.278 13.023 1.00 0.00 C ATOM 225 O VAL A 19 5.834 -4.177 11.855 1.00 0.00 O ATOM 226 CB VAL A 19 8.245 -5.702 12.830 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.074 -4.439 13.004 1.00 0.00 C ATOM 228 CG2 VAL A 19 8.986 -6.915 13.372 1.00 0.00 C ATOM 0 H VAL A 19 5.800 -6.879 12.309 1.00 0.00 H new ATOM 0 HA VAL A 19 7.031 -5.482 14.599 1.00 0.00 H new ATOM 0 HB VAL A 19 8.078 -5.853 11.764 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.037 -4.564 12.508 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.546 -3.594 12.563 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.235 -4.253 14.066 1.00 0.00 H new ATOM 0 HG21 VAL A 19 9.950 -7.006 12.872 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.143 -6.796 14.444 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.396 -7.813 13.189 1.00 0.00 H new ATOM 238 N GLN A 20 6.053 -3.307 13.918 1.00 0.00 N ATOM 239 CA GLN A 20 5.425 -2.038 13.569 1.00 0.00 C ATOM 240 C GLN A 20 6.243 -1.297 12.517 1.00 0.00 C ATOM 241 O GLN A 20 7.453 -1.491 12.408 1.00 0.00 O ATOM 242 CB GLN A 20 5.262 -1.165 14.814 1.00 0.00 C ATOM 243 CG GLN A 20 4.123 -0.163 14.710 1.00 0.00 C ATOM 244 CD GLN A 20 3.848 0.545 16.022 1.00 0.00 C ATOM 245 OE1 GLN A 20 3.319 -0.048 16.962 1.00 0.00 O ATOM 246 NE2 GLN A 20 4.206 1.822 16.092 1.00 0.00 N ATOM 0 H GLN A 20 6.356 -3.375 14.890 1.00 0.00 H new ATOM 0 HA GLN A 20 4.440 -2.252 13.153 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.092 -1.807 15.678 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.193 -0.627 14.995 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.363 0.576 13.946 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.220 -0.678 14.383 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.642 2.274 15.288 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.045 2.350 16.949 1.00 0.00 H new ATOM 255 N ASN A 21 5.575 -0.447 11.744 1.00 0.00 N ATOM 256 CA ASN A 21 6.241 0.323 10.700 1.00 0.00 C ATOM 257 C ASN A 21 5.728 1.760 10.673 1.00 0.00 C ATOM 258 O ASN A 21 4.838 2.128 11.440 1.00 0.00 O ATOM 259 CB ASN A 21 6.023 -0.333 9.336 1.00 0.00 C ATOM 260 CG ASN A 21 6.644 -1.714 9.253 1.00 0.00 C ATOM 261 OD1 ASN A 21 7.718 -1.891 8.678 1.00 0.00 O ATOM 262 ND2 ASN A 21 5.968 -2.702 9.829 1.00 0.00 N ATOM 0 H ASN A 21 4.573 -0.274 11.821 1.00 0.00 H new ATOM 0 HA ASN A 21 7.308 0.341 10.921 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.954 -0.406 9.138 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.449 0.301 8.559 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.336 -3.653 9.806 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.081 -2.509 10.295 1.00 0.00 H new ATOM 269 N LYS A 22 6.297 2.568 9.785 1.00 0.00 N ATOM 270 CA LYS A 22 5.897 3.965 9.655 1.00 0.00 C ATOM 271 C LYS A 22 4.799 4.122 8.609 1.00 0.00 C ATOM 272 O LYS A 22 4.945 3.676 7.471 1.00 0.00 O ATOM 273 CB LYS A 22 7.103 4.828 9.278 1.00 0.00 C ATOM 274 CG LYS A 22 7.981 4.210 8.204 1.00 0.00 C ATOM 275 CD LYS A 22 9.061 3.327 8.806 1.00 0.00 C ATOM 276 CE LYS A 22 10.332 4.114 9.087 1.00 0.00 C ATOM 277 NZ LYS A 22 11.537 3.239 9.090 1.00 0.00 N ATOM 0 H LYS A 22 7.037 2.280 9.144 1.00 0.00 H new ATOM 0 HA LYS A 22 5.507 4.297 10.617 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.750 5.800 8.932 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.705 5.006 10.169 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.365 3.621 7.524 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.444 5.000 7.612 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.695 2.882 9.731 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.283 2.506 8.124 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.451 4.893 8.334 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.244 4.614 10.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.382 3.813 9.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.435 2.511 9.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.636 2.781 8.161 1.00 0.00 H new ATOM 291 N ALA A 23 3.700 4.758 9.001 1.00 0.00 N ATOM 292 CA ALA A 23 2.579 4.977 8.096 1.00 0.00 C ATOM 293 C ALA A 23 3.066 5.356 6.701 1.00 0.00 C ATOM 294 O ALA A 23 2.363 5.153 5.711 1.00 0.00 O ATOM 295 CB ALA A 23 1.658 6.055 8.647 1.00 0.00 C ATOM 0 H ALA A 23 3.562 5.131 9.940 1.00 0.00 H new ATOM 0 HA ALA A 23 2.021 4.044 8.017 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.825 6.208 7.960 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.275 5.744 9.619 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.213 6.987 8.757 1.00 0.00 H new ATOM 301 N ASP A 24 4.271 5.910 6.631 1.00 0.00 N ATOM 302 CA ASP A 24 4.852 6.318 5.357 1.00 0.00 C ATOM 303 C ASP A 24 5.281 5.102 4.541 1.00 0.00 C ATOM 304 O ASP A 24 4.959 4.992 3.358 1.00 0.00 O ATOM 305 CB ASP A 24 6.050 7.239 5.590 1.00 0.00 C ATOM 306 CG ASP A 24 5.637 8.615 6.073 1.00 0.00 C ATOM 307 OD1 ASP A 24 5.167 8.723 7.225 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.783 9.585 5.300 1.00 0.00 O ATOM 0 H ASP A 24 4.865 6.087 7.441 1.00 0.00 H new ATOM 0 HA ASP A 24 4.091 6.860 4.796 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.717 6.785 6.323 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.615 7.337 4.663 1.00 0.00 H new ATOM 313 N SER A 25 6.009 4.193 5.181 1.00 0.00 N ATOM 314 CA SER A 25 6.486 2.988 4.513 1.00 0.00 C ATOM 315 C SER A 25 5.336 2.021 4.250 1.00 0.00 C ATOM 316 O SER A 25 4.744 1.473 5.180 1.00 0.00 O ATOM 317 CB SER A 25 7.561 2.302 5.359 1.00 0.00 C ATOM 318 OG SER A 25 8.690 3.142 5.528 1.00 0.00 O ATOM 0 H SER A 25 6.281 4.268 6.161 1.00 0.00 H new ATOM 0 HA SER A 25 6.918 3.280 3.556 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.149 2.041 6.334 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.865 1.371 4.881 1.00 0.00 H new ATOM 0 HG SER A 25 9.421 2.630 5.933 1.00 0.00 H new ATOM 324 N THR A 26 5.023 1.816 2.974 1.00 0.00 N ATOM 325 CA THR A 26 3.944 0.917 2.586 1.00 0.00 C ATOM 326 C THR A 26 4.309 -0.536 2.869 1.00 0.00 C ATOM 327 O THR A 26 3.443 -1.359 3.164 1.00 0.00 O ATOM 328 CB THR A 26 3.597 1.066 1.093 1.00 0.00 C ATOM 329 OG1 THR A 26 2.450 0.271 0.774 1.00 0.00 O ATOM 330 CG2 THR A 26 4.770 0.645 0.221 1.00 0.00 C ATOM 0 H THR A 26 5.502 2.261 2.191 1.00 0.00 H new ATOM 0 HA THR A 26 3.074 1.193 3.182 1.00 0.00 H new ATOM 0 HB THR A 26 3.376 2.115 0.897 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.236 0.373 -0.177 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.502 0.759 -0.829 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.633 1.272 0.445 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.017 -0.398 0.422 1.00 0.00 H new ATOM 338 N LYS A 27 5.598 -0.845 2.778 1.00 0.00 N ATOM 339 CA LYS A 27 6.081 -2.198 3.026 1.00 0.00 C ATOM 340 C LYS A 27 6.787 -2.285 4.375 1.00 0.00 C ATOM 341 O LYS A 27 7.171 -1.268 4.953 1.00 0.00 O ATOM 342 CB LYS A 27 7.033 -2.635 1.911 1.00 0.00 C ATOM 343 CG LYS A 27 8.281 -1.775 1.805 1.00 0.00 C ATOM 344 CD LYS A 27 9.428 -2.534 1.160 1.00 0.00 C ATOM 345 CE LYS A 27 9.401 -2.402 -0.355 1.00 0.00 C ATOM 346 NZ LYS A 27 10.385 -3.309 -1.008 1.00 0.00 N ATOM 0 H LYS A 27 6.328 -0.176 2.534 1.00 0.00 H new ATOM 0 HA LYS A 27 5.220 -2.866 3.042 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.329 -3.670 2.082 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.502 -2.608 0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.060 -0.882 1.220 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.578 -1.440 2.799 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.376 -2.156 1.542 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.370 -3.587 1.436 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.400 -2.628 -0.722 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.617 -1.371 -0.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.336 -3.189 -2.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.343 -3.077 -0.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.164 -4.295 -0.763 1.00 0.00 H new ATOM 360 N CYS A 28 6.956 -3.507 4.871 1.00 0.00 N ATOM 361 CA CYS A 28 7.617 -3.727 6.152 1.00 0.00 C ATOM 362 C CYS A 28 9.121 -3.500 6.034 1.00 0.00 C ATOM 363 O CYS A 28 9.650 -3.324 4.935 1.00 0.00 O ATOM 364 CB CYS A 28 7.342 -5.147 6.653 1.00 0.00 C ATOM 365 SG CYS A 28 7.544 -5.352 8.452 1.00 0.00 S ATOM 0 H CYS A 28 6.644 -4.359 4.405 1.00 0.00 H new ATOM 0 HA CYS A 28 7.215 -3.011 6.869 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.325 -5.427 6.378 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.013 -5.838 6.142 1.00 0.00 H new ATOM 370 N LEU A 29 9.806 -3.505 7.172 1.00 0.00 N ATOM 371 CA LEU A 29 11.250 -3.300 7.198 1.00 0.00 C ATOM 372 C LEU A 29 11.969 -4.548 7.700 1.00 0.00 C ATOM 373 O LEU A 29 13.085 -4.846 7.277 1.00 0.00 O ATOM 374 CB LEU A 29 11.600 -2.105 8.086 1.00 0.00 C ATOM 375 CG LEU A 29 11.073 -2.158 9.520 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.064 -2.872 10.427 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.790 -0.754 10.037 1.00 0.00 C ATOM 0 H LEU A 29 9.384 -3.649 8.090 1.00 0.00 H new ATOM 0 HA LEU A 29 11.581 -3.097 6.179 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.685 -2.010 8.122 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.217 -1.201 7.612 1.00 0.00 H new ATOM 0 HG LEU A 29 10.139 -2.720 9.523 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.672 -2.900 11.444 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.217 -3.890 10.069 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.014 -2.338 10.419 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.416 -0.811 11.059 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.709 -0.168 10.019 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.043 -0.277 9.403 1.00 0.00 H new ATOM 389 N ALA A 30 11.319 -5.276 8.602 1.00 0.00 N ATOM 390 CA ALA A 30 11.894 -6.495 9.158 1.00 0.00 C ATOM 391 C ALA A 30 11.717 -7.671 8.204 1.00 0.00 C ATOM 392 O ALA A 30 12.642 -8.455 7.991 1.00 0.00 O ATOM 393 CB ALA A 30 11.264 -6.808 10.507 1.00 0.00 C ATOM 0 H ALA A 30 10.394 -5.043 8.963 1.00 0.00 H new ATOM 0 HA ALA A 30 12.963 -6.332 9.297 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.703 -7.721 10.910 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.448 -5.982 11.195 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.190 -6.946 10.384 1.00 0.00 H new ATOM 399 N CYS A 31 10.523 -7.788 7.632 1.00 0.00 N ATOM 400 CA CYS A 31 10.224 -8.869 6.700 1.00 0.00 C ATOM 401 C CYS A 31 10.085 -8.337 5.277 1.00 0.00 C ATOM 402 O CYS A 31 10.144 -9.099 4.312 1.00 0.00 O ATOM 403 CB CYS A 31 8.938 -9.586 7.116 1.00 0.00 C ATOM 404 SG CYS A 31 7.421 -8.619 6.829 1.00 0.00 S ATOM 0 H CYS A 31 9.747 -7.147 7.798 1.00 0.00 H new ATOM 0 HA CYS A 31 11.052 -9.577 6.725 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.866 -10.526 6.569 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.001 -9.837 8.175 1.00 0.00 H new ATOM 409 N GLU A 32 9.902 -7.026 5.155 1.00 0.00 N ATOM 410 CA GLU A 32 9.755 -6.394 3.850 1.00 0.00 C ATOM 411 C GLU A 32 8.543 -6.952 3.108 1.00 0.00 C ATOM 412 O GLU A 32 8.575 -7.129 1.890 1.00 0.00 O ATOM 413 CB GLU A 32 11.019 -6.601 3.013 1.00 0.00 C ATOM 414 CG GLU A 32 12.253 -5.935 3.598 1.00 0.00 C ATOM 415 CD GLU A 32 12.418 -4.501 3.133 1.00 0.00 C ATOM 416 OE1 GLU A 32 12.528 -4.285 1.908 1.00 0.00 O ATOM 417 OE2 GLU A 32 12.437 -3.596 3.993 1.00 0.00 O ATOM 0 H GLU A 32 9.852 -6.382 5.944 1.00 0.00 H new ATOM 0 HA GLU A 32 9.603 -5.326 4.007 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.207 -7.670 2.912 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.848 -6.212 2.009 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.191 -5.955 4.686 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.137 -6.508 3.318 1.00 0.00 H new ATOM 424 N SER A 33 7.477 -7.227 3.852 1.00 0.00 N ATOM 425 CA SER A 33 6.256 -7.769 3.267 1.00 0.00 C ATOM 426 C SER A 33 5.269 -6.653 2.937 1.00 0.00 C ATOM 427 O SER A 33 5.372 -5.544 3.462 1.00 0.00 O ATOM 428 CB SER A 33 5.608 -8.771 4.224 1.00 0.00 C ATOM 429 OG SER A 33 4.414 -9.301 3.675 1.00 0.00 O ATOM 0 H SER A 33 7.434 -7.084 4.861 1.00 0.00 H new ATOM 0 HA SER A 33 6.522 -8.280 2.342 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.306 -9.581 4.435 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.390 -8.283 5.174 1.00 0.00 H new ATOM 0 HG SER A 33 4.020 -9.940 4.305 1.00 0.00 H new ATOM 435 N ALA A 34 4.314 -6.954 2.064 1.00 0.00 N ATOM 436 CA ALA A 34 3.308 -5.979 1.665 1.00 0.00 C ATOM 437 C ALA A 34 2.332 -5.700 2.803 1.00 0.00 C ATOM 438 O ALA A 34 1.877 -6.619 3.484 1.00 0.00 O ATOM 439 CB ALA A 34 2.559 -6.466 0.433 1.00 0.00 C ATOM 0 H ALA A 34 4.216 -7.867 1.619 1.00 0.00 H new ATOM 0 HA ALA A 34 3.818 -5.047 1.422 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.811 -5.727 0.147 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.262 -6.607 -0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.067 -7.413 0.657 1.00 0.00 H new ATOM 445 N LYS A 35 2.014 -4.425 3.006 1.00 0.00 N ATOM 446 CA LYS A 35 1.092 -4.024 4.061 1.00 0.00 C ATOM 447 C LYS A 35 -0.329 -4.478 3.743 1.00 0.00 C ATOM 448 O LYS A 35 -0.817 -4.332 2.623 1.00 0.00 O ATOM 449 CB LYS A 35 1.125 -2.506 4.245 1.00 0.00 C ATOM 450 CG LYS A 35 0.026 -1.979 5.153 1.00 0.00 C ATOM 451 CD LYS A 35 0.053 -0.462 5.239 1.00 0.00 C ATOM 452 CE LYS A 35 -1.256 0.088 5.784 1.00 0.00 C ATOM 453 NZ LYS A 35 -2.244 0.344 4.700 1.00 0.00 N ATOM 0 H LYS A 35 2.382 -3.652 2.452 1.00 0.00 H new ATOM 0 HA LYS A 35 1.409 -4.503 4.988 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.093 -2.219 4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.039 -2.028 3.269 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.944 -2.306 4.779 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.142 -2.403 6.150 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.876 -0.147 5.880 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.241 -0.044 4.250 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.677 -0.618 6.500 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.063 1.014 6.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.122 0.718 5.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.853 1.037 4.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.448 -0.544 4.199 1.00 0.00 H new ATOM 467 N PRO A 36 -1.011 -5.041 4.752 1.00 0.00 N ATOM 468 CA PRO A 36 -2.387 -5.526 4.604 1.00 0.00 C ATOM 469 C PRO A 36 -3.387 -4.388 4.433 1.00 0.00 C ATOM 470 O PRO A 36 -3.360 -3.408 5.177 1.00 0.00 O ATOM 471 CB PRO A 36 -2.643 -6.271 5.916 1.00 0.00 C ATOM 472 CG PRO A 36 -1.714 -5.642 6.897 1.00 0.00 C ATOM 473 CD PRO A 36 -0.492 -5.248 6.114 1.00 0.00 C ATOM 0 HA PRO A 36 -2.508 -6.146 3.716 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.681 -6.170 6.233 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.445 -7.338 5.811 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.173 -4.773 7.368 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.458 -6.339 7.695 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.035 -4.342 6.512 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.270 -6.027 6.140 1.00 0.00 H new ATOM 481 N GLY A 37 -4.270 -4.524 3.448 1.00 0.00 N ATOM 482 CA GLY A 37 -5.267 -3.500 3.199 1.00 0.00 C ATOM 483 C GLY A 37 -6.617 -4.082 2.829 1.00 0.00 C ATOM 484 O GLY A 37 -6.700 -5.033 2.050 1.00 0.00 O ATOM 0 H GLY A 37 -4.312 -5.325 2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.374 -2.878 4.088 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.922 -2.850 2.395 1.00 0.00 H new ATOM 488 N THR A 38 -7.679 -3.513 3.391 1.00 0.00 N ATOM 489 CA THR A 38 -9.031 -3.983 3.119 1.00 0.00 C ATOM 490 C THR A 38 -9.398 -3.784 1.652 1.00 0.00 C ATOM 491 O THR A 38 -9.492 -2.654 1.173 1.00 0.00 O ATOM 492 CB THR A 38 -10.066 -3.256 3.998 1.00 0.00 C ATOM 493 OG1 THR A 38 -9.938 -1.839 3.836 1.00 0.00 O ATOM 494 CG2 THR A 38 -9.884 -3.623 5.463 1.00 0.00 C ATOM 0 H THR A 38 -7.628 -2.726 4.038 1.00 0.00 H new ATOM 0 HA THR A 38 -9.049 -5.047 3.354 1.00 0.00 H new ATOM 0 HB THR A 38 -11.062 -3.568 3.682 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.745 -1.633 2.897 1.00 0.00 H new ATOM 0 HG21 THR A 38 -10.626 -3.098 6.065 1.00 0.00 H new ATOM 0 HG22 THR A 38 -10.012 -4.698 5.587 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.884 -3.336 5.788 1.00 0.00 H new ATOM 502 N LYS A 39 -9.605 -4.889 0.944 1.00 0.00 N ATOM 503 CA LYS A 39 -9.963 -4.837 -0.468 1.00 0.00 C ATOM 504 C LYS A 39 -11.281 -4.095 -0.668 1.00 0.00 C ATOM 505 O LYS A 39 -11.337 -3.088 -1.374 1.00 0.00 O ATOM 506 CB LYS A 39 -10.070 -6.252 -1.041 1.00 0.00 C ATOM 507 CG LYS A 39 -9.934 -6.308 -2.553 1.00 0.00 C ATOM 508 CD LYS A 39 -8.501 -6.058 -2.993 1.00 0.00 C ATOM 509 CE LYS A 39 -8.302 -6.401 -4.462 1.00 0.00 C ATOM 510 NZ LYS A 39 -8.678 -5.267 -5.351 1.00 0.00 N ATOM 0 H LYS A 39 -9.531 -5.832 1.325 1.00 0.00 H new ATOM 0 HA LYS A 39 -9.178 -4.296 -0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.298 -6.876 -0.592 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -11.031 -6.679 -0.755 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -10.261 -7.283 -2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -10.590 -5.565 -3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.244 -5.012 -2.824 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.823 -6.655 -2.384 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.259 -6.668 -4.635 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.901 -7.276 -4.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.528 -5.540 -6.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.680 -5.028 -5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.089 -4.440 -5.127 1.00 0.00 H new ATOM 524 N SER A 40 -12.340 -4.599 -0.041 1.00 0.00 N ATOM 525 CA SER A 40 -13.658 -3.985 -0.152 1.00 0.00 C ATOM 526 C SER A 40 -13.819 -2.858 0.864 1.00 0.00 C ATOM 527 O SER A 40 -13.206 -2.876 1.930 1.00 0.00 O ATOM 528 CB SER A 40 -14.751 -5.035 0.056 1.00 0.00 C ATOM 529 OG SER A 40 -14.876 -5.377 1.425 1.00 0.00 O ATOM 0 H SER A 40 -12.311 -5.431 0.549 1.00 0.00 H new ATOM 0 HA SER A 40 -13.754 -3.564 -1.153 1.00 0.00 H new ATOM 0 HB2 SER A 40 -15.702 -4.653 -0.315 1.00 0.00 H new ATOM 0 HB3 SER A 40 -14.518 -5.927 -0.525 1.00 0.00 H new ATOM 0 HG SER A 40 -15.582 -6.048 1.531 1.00 0.00 H new ATOM 535 N GLY A 41 -14.651 -1.878 0.523 1.00 0.00 N ATOM 536 CA GLY A 41 -14.879 -0.756 1.415 1.00 0.00 C ATOM 537 C GLY A 41 -15.934 -1.052 2.462 1.00 0.00 C ATOM 538 O GLY A 41 -16.594 -2.090 2.411 1.00 0.00 O ATOM 0 H GLY A 41 -15.171 -1.841 -0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -13.944 -0.494 1.910 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -15.185 0.112 0.831 1.00 0.00 H new ATOM 542 N PHE A 42 -16.093 -0.140 3.415 1.00 0.00 N ATOM 543 CA PHE A 42 -17.074 -0.310 4.480 1.00 0.00 C ATOM 544 C PHE A 42 -17.663 1.035 4.897 1.00 0.00 C ATOM 545 O PHE A 42 -17.108 2.091 4.591 1.00 0.00 O ATOM 546 CB PHE A 42 -16.432 -0.995 5.688 1.00 0.00 C ATOM 547 CG PHE A 42 -15.166 -0.333 6.150 1.00 0.00 C ATOM 548 CD1 PHE A 42 -15.192 0.944 6.687 1.00 0.00 C ATOM 549 CD2 PHE A 42 -13.949 -0.988 6.049 1.00 0.00 C ATOM 550 CE1 PHE A 42 -14.028 1.556 7.112 1.00 0.00 C ATOM 551 CE2 PHE A 42 -12.782 -0.382 6.473 1.00 0.00 C ATOM 552 CZ PHE A 42 -12.822 0.892 7.006 1.00 0.00 C ATOM 0 H PHE A 42 -15.555 0.725 3.472 1.00 0.00 H new ATOM 0 HA PHE A 42 -17.880 -0.938 4.101 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -17.147 -1.008 6.511 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -16.218 -2.034 5.435 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -16.133 1.467 6.774 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -13.912 -1.984 5.634 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -14.062 2.553 7.527 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -11.840 -0.903 6.388 1.00 0.00 H new ATOM 0 HZ PHE A 42 -11.911 1.368 7.339 1.00 0.00 H new ATOM 562 N LYS A 43 -18.791 0.988 5.598 1.00 0.00 N ATOM 563 CA LYS A 43 -19.456 2.201 6.059 1.00 0.00 C ATOM 564 C LYS A 43 -19.868 2.073 7.522 1.00 0.00 C ATOM 565 O LYS A 43 -20.266 1.000 7.974 1.00 0.00 O ATOM 566 CB LYS A 43 -20.686 2.492 5.196 1.00 0.00 C ATOM 567 CG LYS A 43 -21.473 3.709 5.649 1.00 0.00 C ATOM 568 CD LYS A 43 -20.713 4.997 5.379 1.00 0.00 C ATOM 569 CE LYS A 43 -20.952 5.498 3.963 1.00 0.00 C ATOM 570 NZ LYS A 43 -20.287 4.633 2.949 1.00 0.00 N ATOM 0 H LYS A 43 -19.264 0.123 5.859 1.00 0.00 H new ATOM 0 HA LYS A 43 -18.752 3.028 5.969 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -20.369 2.639 4.164 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -21.341 1.621 5.207 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -22.432 3.736 5.132 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -21.688 3.629 6.715 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.022 5.760 6.093 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -19.647 4.831 5.532 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -22.023 5.531 3.766 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -20.579 6.518 3.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -20.024 5.207 2.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -19.432 4.208 3.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -20.940 3.879 2.654 1.00 0.00 H new ATOM 584 N GLY A 44 -19.770 3.176 8.258 1.00 0.00 N ATOM 585 CA GLY A 44 -20.137 3.165 9.662 1.00 0.00 C ATOM 586 C GLY A 44 -19.457 4.269 10.448 1.00 0.00 C ATOM 587 O GLY A 44 -20.070 4.894 11.313 1.00 0.00 O ATOM 0 H GLY A 44 -19.443 4.076 7.907 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -21.218 3.272 9.753 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -19.874 2.200 10.095 1.00 0.00 H new ATOM 591 N PHE A 45 -18.184 4.508 10.148 1.00 0.00 N ATOM 592 CA PHE A 45 -17.418 5.542 10.834 1.00 0.00 C ATOM 593 C PHE A 45 -17.106 6.702 9.894 1.00 0.00 C ATOM 594 O PHE A 45 -17.207 6.571 8.674 1.00 0.00 O ATOM 595 CB PHE A 45 -16.119 4.958 11.392 1.00 0.00 C ATOM 596 CG PHE A 45 -15.563 5.731 12.553 1.00 0.00 C ATOM 597 CD1 PHE A 45 -16.243 5.778 13.760 1.00 0.00 C ATOM 598 CD2 PHE A 45 -14.362 6.412 12.438 1.00 0.00 C ATOM 599 CE1 PHE A 45 -15.734 6.490 14.830 1.00 0.00 C ATOM 600 CE2 PHE A 45 -13.848 7.125 13.505 1.00 0.00 C ATOM 601 CZ PHE A 45 -14.535 7.163 14.703 1.00 0.00 C ATOM 0 H PHE A 45 -17.662 4.000 9.435 1.00 0.00 H new ATOM 0 HA PHE A 45 -18.022 5.920 11.659 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -16.297 3.929 11.703 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -15.374 4.926 10.597 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -17.181 5.253 13.866 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -13.821 6.386 11.504 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -16.274 6.520 15.765 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -12.911 7.652 13.402 1.00 0.00 H new ATOM 0 HZ PHE A 45 -14.135 7.718 15.539 1.00 0.00 H new ATOM 611 N ASP A 46 -16.725 7.837 10.470 1.00 0.00 N ATOM 612 CA ASP A 46 -16.397 9.021 9.685 1.00 0.00 C ATOM 613 C ASP A 46 -15.053 8.852 8.983 1.00 0.00 C ATOM 614 O ASP A 46 -14.945 9.040 7.771 1.00 0.00 O ATOM 615 CB ASP A 46 -16.367 10.260 10.580 1.00 0.00 C ATOM 616 CG ASP A 46 -15.215 10.234 11.566 1.00 0.00 C ATOM 617 OD1 ASP A 46 -15.090 9.236 12.305 1.00 0.00 O ATOM 618 OD2 ASP A 46 -14.440 11.213 11.599 1.00 0.00 O ATOM 0 H ASP A 46 -16.636 7.962 11.478 1.00 0.00 H new ATOM 0 HA ASP A 46 -17.169 9.149 8.926 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -16.289 11.152 9.958 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -17.307 10.333 11.126 1.00 0.00 H new ATOM 623 N THR A 47 -14.029 8.496 9.753 1.00 0.00 N ATOM 624 CA THR A 47 -12.692 8.304 9.206 1.00 0.00 C ATOM 625 C THR A 47 -12.722 7.381 7.993 1.00 0.00 C ATOM 626 O THR A 47 -11.925 7.568 7.075 1.00 0.00 O ATOM 627 CB THR A 47 -11.733 7.718 10.260 1.00 0.00 C ATOM 628 OG1 THR A 47 -11.693 8.567 11.412 1.00 0.00 O ATOM 629 CG2 THR A 47 -10.332 7.562 9.689 1.00 0.00 C ATOM 0 H THR A 47 -14.101 8.335 10.758 1.00 0.00 H new ATOM 0 HA THR A 47 -12.330 9.286 8.903 1.00 0.00 H new ATOM 0 HB THR A 47 -12.102 6.734 10.548 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.083 8.187 12.078 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.673 7.147 10.451 1.00 0.00 H new ATOM 0 HG22 THR A 47 -10.362 6.891 8.830 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.956 8.536 9.376 1.00 0.00 H new TER 637 THR A 47 HETATM 638 ZN ZN A 201 6.927 -7.590 8.812 1.00 0.00 ZN