USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -53:sc= 0.337 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.188 USER MOD Single : A 20 GLN : amide:sc=-0.00943 K(o=-0.0094,f=-1) USER MOD Single : A 21 ASN : amide:sc= -1.53 K(o=-1.5,f=-3.3!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 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 -150:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -161:sc= 0.0122 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -178:sc= 0.175 (180deg=0.174) USER MOD Single : A 40 SER OG : rot -58:sc= 0.00276 USER MOD Single : A 43 LYS NZ :NH3+ 164:sc= -0.0307 (180deg=-0.304) USER MOD Single : A 47 THR OG1 : rot 36:sc= 0.979 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.373 18.699 8.327 1.00 0.00 N ATOM 2 CA GLY A 1 -8.950 17.451 7.863 1.00 0.00 C ATOM 3 C GLY A 1 -10.336 17.634 7.277 1.00 0.00 C ATOM 4 O GLY A 1 -11.319 17.737 8.011 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.426 18.519 8.718 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.298 19.364 7.531 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.980 19.109 9.065 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.296 17.010 7.110 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.000 16.747 8.694 1.00 0.00 H new ATOM 8 N SER A 2 -10.415 17.677 5.951 1.00 0.00 N ATOM 9 CA SER A 2 -11.691 17.856 5.267 1.00 0.00 C ATOM 10 C SER A 2 -12.584 16.634 5.455 1.00 0.00 C ATOM 11 O SER A 2 -13.681 16.732 6.005 1.00 0.00 O ATOM 12 CB SER A 2 -11.463 18.110 3.775 1.00 0.00 C ATOM 13 OG SER A 2 -12.684 18.390 3.113 1.00 0.00 O ATOM 0 H SER A 2 -9.611 17.590 5.329 1.00 0.00 H new ATOM 0 HA SER A 2 -12.191 18.721 5.704 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.776 18.946 3.646 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.992 17.238 3.322 1.00 0.00 H new ATOM 0 HG SER A 2 -12.511 18.550 2.162 1.00 0.00 H new ATOM 19 N SER A 3 -12.106 15.482 4.995 1.00 0.00 N ATOM 20 CA SER A 3 -12.861 14.240 5.109 1.00 0.00 C ATOM 21 C SER A 3 -12.839 13.720 6.543 1.00 0.00 C ATOM 22 O SER A 3 -13.883 13.434 7.128 1.00 0.00 O ATOM 23 CB SER A 3 -12.291 13.183 4.162 1.00 0.00 C ATOM 24 OG SER A 3 -12.689 13.428 2.824 1.00 0.00 O ATOM 0 H SER A 3 -11.199 15.383 4.540 1.00 0.00 H new ATOM 0 HA SER A 3 -13.895 14.446 4.832 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.203 13.182 4.226 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.630 12.194 4.470 1.00 0.00 H new ATOM 0 HG SER A 3 -12.310 12.739 2.239 1.00 0.00 H new ATOM 30 N GLY A 4 -11.639 13.600 7.104 1.00 0.00 N ATOM 31 CA GLY A 4 -11.501 13.115 8.465 1.00 0.00 C ATOM 32 C GLY A 4 -10.318 12.182 8.630 1.00 0.00 C ATOM 33 O GLY A 4 -9.166 12.608 8.544 1.00 0.00 O ATOM 0 H GLY A 4 -10.760 13.830 6.640 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.388 13.963 9.140 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.414 12.595 8.757 1.00 0.00 H new ATOM 37 N SER A 5 -10.601 10.906 8.871 1.00 0.00 N ATOM 38 CA SER A 5 -9.551 9.911 9.055 1.00 0.00 C ATOM 39 C SER A 5 -8.610 10.318 10.185 1.00 0.00 C ATOM 40 O SER A 5 -7.392 10.171 10.076 1.00 0.00 O ATOM 41 CB SER A 5 -8.761 9.727 7.759 1.00 0.00 C ATOM 42 OG SER A 5 -7.898 8.606 7.842 1.00 0.00 O ATOM 0 H SER A 5 -11.549 10.537 8.943 1.00 0.00 H new ATOM 0 HA SER A 5 -10.023 8.965 9.321 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.450 9.598 6.925 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.177 10.625 7.555 1.00 0.00 H new ATOM 0 HG SER A 5 -7.341 8.680 8.645 1.00 0.00 H new ATOM 48 N SER A 6 -9.183 10.831 11.269 1.00 0.00 N ATOM 49 CA SER A 6 -8.396 11.264 12.418 1.00 0.00 C ATOM 50 C SER A 6 -8.350 10.175 13.485 1.00 0.00 C ATOM 51 O SER A 6 -9.347 9.900 14.151 1.00 0.00 O ATOM 52 CB SER A 6 -8.979 12.549 13.008 1.00 0.00 C ATOM 53 OG SER A 6 -8.306 12.914 14.200 1.00 0.00 O ATOM 0 H SER A 6 -10.190 10.957 11.376 1.00 0.00 H new ATOM 0 HA SER A 6 -7.379 11.459 12.078 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.899 13.356 12.280 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.040 12.409 13.214 1.00 0.00 H new ATOM 0 HG SER A 6 -8.696 13.739 14.556 1.00 0.00 H new ATOM 59 N GLY A 7 -7.182 9.558 13.643 1.00 0.00 N ATOM 60 CA GLY A 7 -7.027 8.506 14.630 1.00 0.00 C ATOM 61 C GLY A 7 -5.958 8.827 15.656 1.00 0.00 C ATOM 62 O GLY A 7 -5.054 9.628 15.413 1.00 0.00 O ATOM 0 H GLY A 7 -6.341 9.768 13.105 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.978 8.346 15.138 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.774 7.573 14.126 1.00 0.00 H new ATOM 66 N PRO A 8 -6.054 8.195 16.835 1.00 0.00 N ATOM 67 CA PRO A 8 -5.097 8.403 17.925 1.00 0.00 C ATOM 68 C PRO A 8 -3.725 7.816 17.612 1.00 0.00 C ATOM 69 O PRO A 8 -2.817 7.859 18.442 1.00 0.00 O ATOM 70 CB PRO A 8 -5.737 7.666 19.104 1.00 0.00 C ATOM 71 CG PRO A 8 -6.602 6.627 18.478 1.00 0.00 C ATOM 72 CD PRO A 8 -7.105 7.228 17.194 1.00 0.00 C ATOM 0 HA PRO A 8 -4.917 9.462 18.113 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.981 7.216 19.747 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.321 8.345 19.725 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.039 5.713 18.287 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.430 6.360 19.135 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.236 6.471 16.420 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.070 7.716 17.330 1.00 0.00 H new ATOM 80 N GLU A 9 -3.581 7.270 16.408 1.00 0.00 N ATOM 81 CA GLU A 9 -2.318 6.674 15.987 1.00 0.00 C ATOM 82 C GLU A 9 -2.014 7.017 14.531 1.00 0.00 C ATOM 83 O GLU A 9 -2.804 7.680 13.860 1.00 0.00 O ATOM 84 CB GLU A 9 -2.360 5.155 16.166 1.00 0.00 C ATOM 85 CG GLU A 9 -2.450 4.716 17.618 1.00 0.00 C ATOM 86 CD GLU A 9 -2.812 3.251 17.763 1.00 0.00 C ATOM 87 OE1 GLU A 9 -3.765 2.806 17.089 1.00 0.00 O ATOM 88 OE2 GLU A 9 -2.142 2.549 18.550 1.00 0.00 O ATOM 0 H GLU A 9 -4.322 7.228 15.708 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.526 7.084 16.613 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.216 4.757 15.621 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.467 4.720 15.718 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.495 4.901 18.109 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.195 5.323 18.132 1.00 0.00 H new ATOM 95 N GLY A 10 -0.862 6.560 14.050 1.00 0.00 N ATOM 96 CA GLY A 10 -0.473 6.829 12.678 1.00 0.00 C ATOM 97 C GLY A 10 0.555 5.841 12.162 1.00 0.00 C ATOM 98 O GLY A 10 1.582 6.234 11.611 1.00 0.00 O ATOM 0 H GLY A 10 -0.192 6.009 14.586 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.356 6.796 12.040 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.068 7.839 12.610 1.00 0.00 H new ATOM 102 N SER A 11 0.278 4.553 12.344 1.00 0.00 N ATOM 103 CA SER A 11 1.189 3.505 11.898 1.00 0.00 C ATOM 104 C SER A 11 0.444 2.191 11.686 1.00 0.00 C ATOM 105 O SER A 11 -0.644 1.988 12.226 1.00 0.00 O ATOM 106 CB SER A 11 2.313 3.309 12.917 1.00 0.00 C ATOM 107 OG SER A 11 3.051 4.505 13.098 1.00 0.00 O ATOM 0 H SER A 11 -0.569 4.211 12.797 1.00 0.00 H new ATOM 0 HA SER A 11 1.621 3.815 10.946 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.892 2.990 13.870 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.979 2.514 12.580 1.00 0.00 H new ATOM 0 HG SER A 11 3.762 4.354 13.755 1.00 0.00 H new ATOM 113 N TRP A 12 1.037 1.302 10.898 1.00 0.00 N ATOM 114 CA TRP A 12 0.430 0.007 10.615 1.00 0.00 C ATOM 115 C TRP A 12 1.339 -1.131 11.065 1.00 0.00 C ATOM 116 O TRP A 12 2.394 -1.366 10.475 1.00 0.00 O ATOM 117 CB TRP A 12 0.132 -0.124 9.120 1.00 0.00 C ATOM 118 CG TRP A 12 1.355 -0.025 8.260 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.919 1.116 7.765 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.163 -1.110 7.791 1.00 0.00 C ATOM 121 NE1 TRP A 12 3.029 0.806 7.017 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.201 -0.553 7.019 1.00 0.00 C ATOM 123 CE3 TRP A 12 2.113 -2.497 7.951 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.177 -1.336 6.408 1.00 0.00 C ATOM 125 CZ3 TRP A 12 3.082 -3.273 7.344 1.00 0.00 C ATOM 126 CH2 TRP A 12 4.103 -2.692 6.581 1.00 0.00 C ATOM 0 H TRP A 12 1.937 1.454 10.444 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.505 -0.057 11.172 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.356 -1.081 8.937 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.573 0.654 8.828 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.547 2.115 7.936 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.628 1.479 6.538 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.331 -2.955 8.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.964 -0.889 5.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.052 -4.346 7.460 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.846 -3.326 6.120 1.00 0.00 H new ATOM 137 N ASP A 13 0.925 -1.834 12.114 1.00 0.00 N ATOM 138 CA ASP A 13 1.702 -2.948 12.643 1.00 0.00 C ATOM 139 C ASP A 13 1.632 -4.152 11.708 1.00 0.00 C ATOM 140 O ASP A 13 0.558 -4.516 11.227 1.00 0.00 O ATOM 141 CB ASP A 13 1.197 -3.336 14.033 1.00 0.00 C ATOM 142 CG ASP A 13 -0.309 -3.510 14.074 1.00 0.00 C ATOM 143 OD1 ASP A 13 -1.025 -2.488 14.039 1.00 0.00 O ATOM 144 OD2 ASP A 13 -0.771 -4.668 14.142 1.00 0.00 O ATOM 0 H ASP A 13 0.055 -1.652 12.615 1.00 0.00 H new ATOM 0 HA ASP A 13 2.742 -2.630 12.719 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.676 -4.264 14.344 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.491 -2.570 14.750 1.00 0.00 H new ATOM 149 N CYS A 14 2.782 -4.766 11.454 1.00 0.00 N ATOM 150 CA CYS A 14 2.853 -5.928 10.576 1.00 0.00 C ATOM 151 C CYS A 14 2.429 -7.194 11.315 1.00 0.00 C ATOM 152 O CYS A 14 2.502 -7.262 12.541 1.00 0.00 O ATOM 153 CB CYS A 14 4.272 -6.094 10.029 1.00 0.00 C ATOM 154 SG CYS A 14 4.543 -7.654 9.129 1.00 0.00 S ATOM 0 H CYS A 14 3.679 -4.478 11.844 1.00 0.00 H new ATOM 0 HA CYS A 14 2.167 -5.767 9.744 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.493 -5.260 9.363 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.978 -6.037 10.857 1.00 0.00 H new ATOM 159 N GLU A 15 1.987 -8.194 10.558 1.00 0.00 N ATOM 160 CA GLU A 15 1.551 -9.457 11.141 1.00 0.00 C ATOM 161 C GLU A 15 2.529 -10.578 10.804 1.00 0.00 C ATOM 162 O GLU A 15 2.673 -11.541 11.559 1.00 0.00 O ATOM 163 CB GLU A 15 0.151 -9.819 10.641 1.00 0.00 C ATOM 164 CG GLU A 15 0.113 -10.217 9.175 1.00 0.00 C ATOM 165 CD GLU A 15 0.316 -11.706 8.969 1.00 0.00 C ATOM 166 OE1 GLU A 15 0.873 -12.359 9.876 1.00 0.00 O ATOM 167 OE2 GLU A 15 -0.081 -12.217 7.901 1.00 0.00 O ATOM 0 H GLU A 15 1.922 -8.154 9.541 1.00 0.00 H new ATOM 0 HA GLU A 15 1.522 -9.337 12.224 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.239 -10.640 11.242 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.512 -8.968 10.795 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.845 -9.922 8.747 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.885 -9.671 8.634 1.00 0.00 H new ATOM 174 N LEU A 16 3.200 -10.447 9.665 1.00 0.00 N ATOM 175 CA LEU A 16 4.166 -11.448 9.226 1.00 0.00 C ATOM 176 C LEU A 16 5.268 -11.634 10.263 1.00 0.00 C ATOM 177 O LEU A 16 5.467 -12.733 10.783 1.00 0.00 O ATOM 178 CB LEU A 16 4.777 -11.042 7.883 1.00 0.00 C ATOM 179 CG LEU A 16 4.009 -11.482 6.636 1.00 0.00 C ATOM 180 CD1 LEU A 16 3.908 -12.999 6.579 1.00 0.00 C ATOM 181 CD2 LEU A 16 2.624 -10.852 6.612 1.00 0.00 C ATOM 0 H LEU A 16 3.093 -9.657 9.029 1.00 0.00 H new ATOM 0 HA LEU A 16 3.641 -12.396 9.108 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.871 -9.956 7.863 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.786 -11.451 7.827 1.00 0.00 H new ATOM 0 HG LEU A 16 4.556 -11.141 5.757 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.358 -13.294 5.685 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.909 -13.429 6.548 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.384 -13.362 7.463 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.092 -11.176 5.718 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.068 -11.162 7.497 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.718 -9.766 6.604 1.00 0.00 H new ATOM 193 N CYS A 17 5.981 -10.553 10.562 1.00 0.00 N ATOM 194 CA CYS A 17 7.062 -10.595 11.539 1.00 0.00 C ATOM 195 C CYS A 17 6.630 -9.957 12.856 1.00 0.00 C ATOM 196 O CYS A 17 7.361 -9.996 13.847 1.00 0.00 O ATOM 197 CB CYS A 17 8.299 -9.879 10.994 1.00 0.00 C ATOM 198 SG CYS A 17 8.032 -8.116 10.620 1.00 0.00 S ATOM 0 H CYS A 17 5.829 -9.636 10.141 1.00 0.00 H new ATOM 0 HA CYS A 17 7.309 -11.640 11.726 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.107 -9.967 11.721 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.629 -10.386 10.087 1.00 0.00 H new ATOM 203 N LEU A 18 5.438 -9.370 12.860 1.00 0.00 N ATOM 204 CA LEU A 18 4.908 -8.723 14.055 1.00 0.00 C ATOM 205 C LEU A 18 5.783 -7.544 14.470 1.00 0.00 C ATOM 206 O LEU A 18 6.114 -7.387 15.645 1.00 0.00 O ATOM 207 CB LEU A 18 4.810 -9.729 15.203 1.00 0.00 C ATOM 208 CG LEU A 18 3.889 -10.928 14.968 1.00 0.00 C ATOM 209 CD1 LEU A 18 4.585 -11.976 14.113 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.446 -11.527 16.295 1.00 0.00 C ATOM 0 H LEU A 18 4.820 -9.329 12.049 1.00 0.00 H new ATOM 0 HA LEU A 18 3.911 -8.348 13.823 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.811 -10.102 15.419 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.467 -9.202 16.093 1.00 0.00 H new ATOM 0 HG LEU A 18 3.003 -10.583 14.434 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.915 -12.821 13.956 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.852 -11.541 13.150 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.488 -12.318 14.619 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.792 -12.379 16.109 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.321 -11.857 16.855 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.908 -10.775 16.872 1.00 0.00 H new ATOM 222 N VAL A 19 6.152 -6.717 13.497 1.00 0.00 N ATOM 223 CA VAL A 19 6.986 -5.550 13.762 1.00 0.00 C ATOM 224 C VAL A 19 6.319 -4.274 13.261 1.00 0.00 C ATOM 225 O VAL A 19 5.936 -4.179 12.095 1.00 0.00 O ATOM 226 CB VAL A 19 8.370 -5.688 13.100 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.226 -4.465 13.394 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.061 -6.958 13.571 1.00 0.00 C ATOM 0 H VAL A 19 5.887 -6.833 12.519 1.00 0.00 H new ATOM 0 HA VAL A 19 7.113 -5.489 14.843 1.00 0.00 H new ATOM 0 HB VAL A 19 8.233 -5.755 12.021 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.200 -4.580 12.919 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.734 -3.574 13.003 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.358 -4.364 14.471 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.037 -7.040 13.093 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.188 -6.923 14.653 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.453 -7.823 13.305 1.00 0.00 H new ATOM 238 N GLN A 20 6.185 -3.295 14.150 1.00 0.00 N ATOM 239 CA GLN A 20 5.565 -2.023 13.797 1.00 0.00 C ATOM 240 C GLN A 20 6.373 -1.303 12.722 1.00 0.00 C ATOM 241 O GLN A 20 7.578 -1.514 12.592 1.00 0.00 O ATOM 242 CB GLN A 20 5.434 -1.135 15.035 1.00 0.00 C ATOM 243 CG GLN A 20 4.473 0.029 14.850 1.00 0.00 C ATOM 244 CD GLN A 20 4.483 0.986 16.025 1.00 0.00 C ATOM 245 OE1 GLN A 20 5.460 1.063 16.770 1.00 0.00 O ATOM 246 NE2 GLN A 20 3.391 1.722 16.198 1.00 0.00 N ATOM 0 H GLN A 20 6.497 -3.358 15.119 1.00 0.00 H new ATOM 0 HA GLN A 20 4.571 -2.229 13.400 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.097 -1.743 15.874 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.417 -0.745 15.298 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.736 0.572 13.942 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.463 -0.357 14.709 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.604 1.626 15.556 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.339 2.383 16.973 1.00 0.00 H new ATOM 255 N ASN A 21 5.700 -0.452 11.954 1.00 0.00 N ATOM 256 CA ASN A 21 6.356 0.299 10.890 1.00 0.00 C ATOM 257 C ASN A 21 5.824 1.728 10.825 1.00 0.00 C ATOM 258 O ASN A 21 4.919 2.100 11.572 1.00 0.00 O ATOM 259 CB ASN A 21 6.146 -0.396 9.543 1.00 0.00 C ATOM 260 CG ASN A 21 7.131 -1.527 9.317 1.00 0.00 C ATOM 261 OD1 ASN A 21 8.034 -1.422 8.487 1.00 0.00 O ATOM 262 ND2 ASN A 21 6.959 -2.617 10.056 1.00 0.00 N ATOM 0 H ASN A 21 4.702 -0.266 12.049 1.00 0.00 H new ATOM 0 HA ASN A 21 7.423 0.336 11.110 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.130 -0.787 9.493 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.246 0.335 8.741 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.590 -3.411 9.948 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.196 -2.660 10.732 1.00 0.00 H new ATOM 269 N LYS A 22 6.393 2.525 9.927 1.00 0.00 N ATOM 270 CA LYS A 22 5.977 3.913 9.762 1.00 0.00 C ATOM 271 C LYS A 22 4.875 4.029 8.714 1.00 0.00 C ATOM 272 O LYS A 22 4.963 3.436 7.639 1.00 0.00 O ATOM 273 CB LYS A 22 7.171 4.781 9.361 1.00 0.00 C ATOM 274 CG LYS A 22 8.295 4.778 10.382 1.00 0.00 C ATOM 275 CD LYS A 22 9.258 5.931 10.154 1.00 0.00 C ATOM 276 CE LYS A 22 10.047 6.256 11.413 1.00 0.00 C ATOM 277 NZ LYS A 22 10.945 7.428 11.218 1.00 0.00 N ATOM 0 H LYS A 22 7.144 2.233 9.302 1.00 0.00 H new ATOM 0 HA LYS A 22 5.585 4.265 10.716 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.559 4.431 8.405 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.831 5.806 9.211 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.876 4.846 11.386 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.837 3.834 10.326 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.946 5.678 9.348 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.702 6.812 9.834 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.357 6.460 12.232 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.640 5.389 11.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.465 7.617 12.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.620 7.224 10.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.377 8.262 10.965 1.00 0.00 H new ATOM 291 N ALA A 23 3.839 4.798 9.033 1.00 0.00 N ATOM 292 CA ALA A 23 2.723 4.995 8.117 1.00 0.00 C ATOM 293 C ALA A 23 3.216 5.276 6.702 1.00 0.00 C ATOM 294 O ALA A 23 2.914 4.531 5.769 1.00 0.00 O ATOM 295 CB ALA A 23 1.835 6.131 8.603 1.00 0.00 C ATOM 0 H ALA A 23 3.750 5.295 9.919 1.00 0.00 H new ATOM 0 HA ALA A 23 2.139 4.075 8.094 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.006 6.267 7.909 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.445 5.890 9.592 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.418 7.051 8.657 1.00 0.00 H new ATOM 301 N ASP A 24 3.977 6.354 6.548 1.00 0.00 N ATOM 302 CA ASP A 24 4.513 6.733 5.246 1.00 0.00 C ATOM 303 C ASP A 24 4.977 5.504 4.471 1.00 0.00 C ATOM 304 O ASP A 24 4.706 5.372 3.278 1.00 0.00 O ATOM 305 CB ASP A 24 5.674 7.714 5.415 1.00 0.00 C ATOM 306 CG ASP A 24 5.206 9.149 5.552 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.434 9.433 6.492 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.610 9.988 4.720 1.00 0.00 O ATOM 0 H ASP A 24 4.237 6.981 7.309 1.00 0.00 H new ATOM 0 HA ASP A 24 3.718 7.218 4.680 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.253 7.438 6.296 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.342 7.633 4.557 1.00 0.00 H new ATOM 313 N SER A 25 5.678 4.608 5.158 1.00 0.00 N ATOM 314 CA SER A 25 6.184 3.391 4.533 1.00 0.00 C ATOM 315 C SER A 25 5.038 2.457 4.155 1.00 0.00 C ATOM 316 O SER A 25 4.091 2.275 4.920 1.00 0.00 O ATOM 317 CB SER A 25 7.152 2.673 5.474 1.00 0.00 C ATOM 318 OG SER A 25 8.179 3.546 5.912 1.00 0.00 O ATOM 0 H SER A 25 5.909 4.702 6.147 1.00 0.00 H new ATOM 0 HA SER A 25 6.715 3.673 3.624 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.607 2.286 6.335 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.592 1.816 4.964 1.00 0.00 H new ATOM 0 HG SER A 25 8.784 3.064 6.514 1.00 0.00 H new ATOM 324 N THR A 26 5.131 1.867 2.967 1.00 0.00 N ATOM 325 CA THR A 26 4.103 0.953 2.485 1.00 0.00 C ATOM 326 C THR A 26 4.474 -0.496 2.780 1.00 0.00 C ATOM 327 O THR A 26 3.619 -1.306 3.140 1.00 0.00 O ATOM 328 CB THR A 26 3.873 1.114 0.971 1.00 0.00 C ATOM 329 OG1 THR A 26 2.840 0.224 0.535 1.00 0.00 O ATOM 330 CG2 THR A 26 5.152 0.833 0.196 1.00 0.00 C ATOM 0 H THR A 26 5.908 2.006 2.321 1.00 0.00 H new ATOM 0 HA THR A 26 3.183 1.205 3.013 1.00 0.00 H new ATOM 0 HB THR A 26 3.570 2.143 0.780 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.699 0.334 -0.429 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.965 0.953 -0.871 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.928 1.532 0.509 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.481 -0.187 0.394 1.00 0.00 H new ATOM 338 N LYS A 27 5.754 -0.817 2.627 1.00 0.00 N ATOM 339 CA LYS A 27 6.240 -2.169 2.878 1.00 0.00 C ATOM 340 C LYS A 27 6.860 -2.274 4.268 1.00 0.00 C ATOM 341 O LYS A 27 7.183 -1.263 4.893 1.00 0.00 O ATOM 342 CB LYS A 27 7.267 -2.569 1.818 1.00 0.00 C ATOM 343 CG LYS A 27 8.524 -1.716 1.836 1.00 0.00 C ATOM 344 CD LYS A 27 9.503 -2.143 0.755 1.00 0.00 C ATOM 345 CE LYS A 27 10.645 -1.148 0.612 1.00 0.00 C ATOM 346 NZ LYS A 27 11.609 -1.558 -0.445 1.00 0.00 N ATOM 0 H LYS A 27 6.474 -0.159 2.330 1.00 0.00 H new ATOM 0 HA LYS A 27 5.390 -2.850 2.826 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.544 -3.612 1.968 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.806 -2.500 0.833 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.256 -0.669 1.693 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.003 -1.792 2.812 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.905 -3.127 0.995 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.979 -2.236 -0.196 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.241 -0.164 0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.168 -1.056 1.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.372 -0.854 -0.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.014 -2.486 -0.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.116 -1.621 -1.359 1.00 0.00 H new ATOM 360 N CYS A 28 7.026 -3.503 4.745 1.00 0.00 N ATOM 361 CA CYS A 28 7.609 -3.741 6.060 1.00 0.00 C ATOM 362 C CYS A 28 9.121 -3.536 6.030 1.00 0.00 C ATOM 363 O CYS A 28 9.705 -3.290 4.973 1.00 0.00 O ATOM 364 CB CYS A 28 7.285 -5.158 6.536 1.00 0.00 C ATOM 365 SG CYS A 28 7.273 -5.350 8.347 1.00 0.00 S ATOM 0 H CYS A 28 6.765 -4.350 4.240 1.00 0.00 H new ATOM 0 HA CYS A 28 7.176 -3.023 6.757 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.310 -5.447 6.144 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.016 -5.848 6.113 1.00 0.00 H new ATOM 370 N LEU A 29 9.750 -3.639 7.196 1.00 0.00 N ATOM 371 CA LEU A 29 11.194 -3.466 7.304 1.00 0.00 C ATOM 372 C LEU A 29 11.866 -4.759 7.755 1.00 0.00 C ATOM 373 O LEU A 29 12.961 -5.092 7.303 1.00 0.00 O ATOM 374 CB LEU A 29 11.520 -2.340 8.286 1.00 0.00 C ATOM 375 CG LEU A 29 11.582 -2.733 9.763 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.253 -1.640 10.579 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.186 -3.020 10.297 1.00 0.00 C ATOM 0 H LEU A 29 9.282 -3.841 8.080 1.00 0.00 H new ATOM 0 HA LEU A 29 11.578 -3.204 6.318 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.480 -1.907 8.005 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.771 -1.556 8.170 1.00 0.00 H new ATOM 0 HG LEU A 29 12.178 -3.641 9.853 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.288 -1.938 11.627 1.00 0.00 H new ATOM 0 HD12 LEU A 29 13.267 -1.483 10.212 1.00 0.00 H new ATOM 0 HD13 LEU A 29 11.686 -0.714 10.483 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.249 -3.298 11.349 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.567 -2.129 10.194 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.741 -3.839 9.731 1.00 0.00 H new ATOM 389 N ALA A 30 11.200 -5.486 8.646 1.00 0.00 N ATOM 390 CA ALA A 30 11.730 -6.745 9.154 1.00 0.00 C ATOM 391 C ALA A 30 11.576 -7.861 8.126 1.00 0.00 C ATOM 392 O ALA A 30 12.527 -8.586 7.834 1.00 0.00 O ATOM 393 CB ALA A 30 11.036 -7.124 10.454 1.00 0.00 C ATOM 0 H ALA A 30 10.292 -5.225 9.031 1.00 0.00 H new ATOM 0 HA ALA A 30 12.794 -6.610 9.348 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.442 -8.066 10.822 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.202 -6.343 11.196 1.00 0.00 H new ATOM 0 HB3 ALA A 30 9.966 -7.234 10.277 1.00 0.00 H new ATOM 399 N CYS A 31 10.372 -7.994 7.580 1.00 0.00 N ATOM 400 CA CYS A 31 10.092 -9.022 6.584 1.00 0.00 C ATOM 401 C CYS A 31 9.876 -8.401 5.207 1.00 0.00 C ATOM 402 O CYS A 31 9.835 -9.104 4.198 1.00 0.00 O ATOM 403 CB CYS A 31 8.859 -9.832 6.990 1.00 0.00 C ATOM 404 SG CYS A 31 7.303 -8.885 6.955 1.00 0.00 S ATOM 0 H CYS A 31 9.574 -7.402 7.811 1.00 0.00 H new ATOM 0 HA CYS A 31 10.954 -9.687 6.532 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.765 -10.689 6.324 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.010 -10.225 7.995 1.00 0.00 H new ATOM 409 N GLU A 32 9.738 -7.079 5.175 1.00 0.00 N ATOM 410 CA GLU A 32 9.526 -6.364 3.922 1.00 0.00 C ATOM 411 C GLU A 32 8.330 -6.936 3.165 1.00 0.00 C ATOM 412 O GLU A 32 8.374 -7.100 1.946 1.00 0.00 O ATOM 413 CB GLU A 32 10.779 -6.438 3.048 1.00 0.00 C ATOM 414 CG GLU A 32 11.952 -5.644 3.597 1.00 0.00 C ATOM 415 CD GLU A 32 13.275 -6.054 2.980 1.00 0.00 C ATOM 416 OE1 GLU A 32 13.268 -6.543 1.831 1.00 0.00 O ATOM 417 OE2 GLU A 32 14.317 -5.886 3.647 1.00 0.00 O ATOM 0 H GLU A 32 9.769 -6.482 6.002 1.00 0.00 H new ATOM 0 HA GLU A 32 9.319 -5.321 4.160 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.076 -7.481 2.941 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.538 -6.071 2.050 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.784 -4.583 3.415 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.002 -5.778 4.678 1.00 0.00 H new ATOM 424 N SER A 33 7.263 -7.239 3.898 1.00 0.00 N ATOM 425 CA SER A 33 6.057 -7.797 3.298 1.00 0.00 C ATOM 426 C SER A 33 5.063 -6.693 2.949 1.00 0.00 C ATOM 427 O SER A 33 4.934 -5.707 3.675 1.00 0.00 O ATOM 428 CB SER A 33 5.407 -8.803 4.249 1.00 0.00 C ATOM 429 OG SER A 33 4.275 -9.411 3.652 1.00 0.00 O ATOM 0 H SER A 33 7.209 -7.107 4.908 1.00 0.00 H new ATOM 0 HA SER A 33 6.342 -8.309 2.379 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.132 -9.569 4.524 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.110 -8.299 5.169 1.00 0.00 H new ATOM 0 HG SER A 33 3.627 -9.650 4.347 1.00 0.00 H new ATOM 435 N ALA A 34 4.363 -6.867 1.833 1.00 0.00 N ATOM 436 CA ALA A 34 3.379 -5.887 1.388 1.00 0.00 C ATOM 437 C ALA A 34 2.307 -5.666 2.449 1.00 0.00 C ATOM 438 O ALA A 34 1.671 -6.613 2.912 1.00 0.00 O ATOM 439 CB ALA A 34 2.745 -6.333 0.079 1.00 0.00 C ATOM 0 H ALA A 34 4.459 -7.677 1.220 1.00 0.00 H new ATOM 0 HA ALA A 34 3.893 -4.940 1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.012 -5.592 -0.241 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.517 -6.433 -0.684 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.250 -7.294 0.223 1.00 0.00 H new ATOM 445 N LYS A 35 2.111 -4.409 2.832 1.00 0.00 N ATOM 446 CA LYS A 35 1.115 -4.061 3.839 1.00 0.00 C ATOM 447 C LYS A 35 -0.285 -4.452 3.377 1.00 0.00 C ATOM 448 O LYS A 35 -0.644 -4.302 2.208 1.00 0.00 O ATOM 449 CB LYS A 35 1.164 -2.562 4.139 1.00 0.00 C ATOM 450 CG LYS A 35 0.179 -2.122 5.208 1.00 0.00 C ATOM 451 CD LYS A 35 0.031 -0.610 5.243 1.00 0.00 C ATOM 452 CE LYS A 35 -1.245 -0.191 5.956 1.00 0.00 C ATOM 453 NZ LYS A 35 -2.437 -0.298 5.070 1.00 0.00 N ATOM 0 H LYS A 35 2.629 -3.613 2.460 1.00 0.00 H new ATOM 0 HA LYS A 35 1.347 -4.615 4.749 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.173 -2.296 4.455 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.962 -2.010 3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.792 -2.579 5.019 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.515 -2.478 6.182 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.892 -0.171 5.747 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.025 -0.220 4.225 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.390 -0.816 6.837 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.144 0.836 6.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.210 0.280 5.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.193 0.042 4.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.741 -1.291 5.016 1.00 0.00 H new ATOM 467 N PRO A 36 -1.097 -4.965 4.313 1.00 0.00 N ATOM 468 CA PRO A 36 -2.472 -5.386 4.025 1.00 0.00 C ATOM 469 C PRO A 36 -3.391 -4.204 3.735 1.00 0.00 C ATOM 470 O PRO A 36 -3.681 -3.400 4.619 1.00 0.00 O ATOM 471 CB PRO A 36 -2.902 -6.096 5.311 1.00 0.00 C ATOM 472 CG PRO A 36 -2.052 -5.496 6.378 1.00 0.00 C ATOM 473 CD PRO A 36 -0.736 -5.173 5.726 1.00 0.00 C ATOM 0 HA PRO A 36 -2.529 -6.014 3.136 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.961 -5.940 5.514 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.747 -7.173 5.240 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.515 -4.598 6.788 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.917 -6.191 7.206 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.281 -4.283 6.160 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.020 -5.986 5.842 1.00 0.00 H new ATOM 481 N GLY A 37 -3.847 -4.106 2.490 1.00 0.00 N ATOM 482 CA GLY A 37 -4.729 -3.020 2.107 1.00 0.00 C ATOM 483 C GLY A 37 -5.009 -2.998 0.617 1.00 0.00 C ATOM 484 O GLY A 37 -4.155 -2.601 -0.177 1.00 0.00 O ATOM 0 H GLY A 37 -3.621 -4.759 1.740 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.670 -3.112 2.649 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.282 -2.071 2.404 1.00 0.00 H new ATOM 488 N THR A 38 -6.207 -3.428 0.235 1.00 0.00 N ATOM 489 CA THR A 38 -6.596 -3.459 -1.170 1.00 0.00 C ATOM 490 C THR A 38 -6.423 -2.091 -1.819 1.00 0.00 C ATOM 491 O THR A 38 -7.110 -1.133 -1.464 1.00 0.00 O ATOM 492 CB THR A 38 -8.058 -3.914 -1.338 1.00 0.00 C ATOM 493 OG1 THR A 38 -8.280 -5.128 -0.612 1.00 0.00 O ATOM 494 CG2 THR A 38 -8.393 -4.126 -2.806 1.00 0.00 C ATOM 0 H THR A 38 -6.925 -3.760 0.879 1.00 0.00 H new ATOM 0 HA THR A 38 -5.941 -4.177 -1.664 1.00 0.00 H new ATOM 0 HB THR A 38 -8.707 -3.132 -0.943 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.212 -5.410 -0.723 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.430 -4.447 -2.900 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.251 -3.192 -3.350 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.738 -4.891 -3.222 1.00 0.00 H new ATOM 502 N LYS A 39 -5.502 -2.005 -2.772 1.00 0.00 N ATOM 503 CA LYS A 39 -5.239 -0.754 -3.473 1.00 0.00 C ATOM 504 C LYS A 39 -6.308 -0.487 -4.528 1.00 0.00 C ATOM 505 O LYS A 39 -7.019 0.516 -4.466 1.00 0.00 O ATOM 506 CB LYS A 39 -3.858 -0.794 -4.130 1.00 0.00 C ATOM 507 CG LYS A 39 -3.386 0.558 -4.637 1.00 0.00 C ATOM 508 CD LYS A 39 -1.948 0.501 -5.124 1.00 0.00 C ATOM 509 CE LYS A 39 -1.364 1.893 -5.304 1.00 0.00 C ATOM 510 NZ LYS A 39 -1.910 2.572 -6.512 1.00 0.00 N ATOM 0 H LYS A 39 -4.924 -2.788 -3.077 1.00 0.00 H new ATOM 0 HA LYS A 39 -5.264 0.055 -2.743 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.134 -1.176 -3.411 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.881 -1.497 -4.963 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.033 0.889 -5.449 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.472 1.297 -3.840 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.343 -0.059 -4.410 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.905 -0.038 -6.070 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.580 2.494 -4.421 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.279 1.824 -5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.462 3.505 -6.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.712 1.995 -7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -2.938 2.692 -6.408 1.00 0.00 H new ATOM 524 N SER A 40 -6.416 -1.392 -5.496 1.00 0.00 N ATOM 525 CA SER A 40 -7.397 -1.253 -6.567 1.00 0.00 C ATOM 526 C SER A 40 -7.136 0.011 -7.381 1.00 0.00 C ATOM 527 O SER A 40 -8.065 0.734 -7.740 1.00 0.00 O ATOM 528 CB SER A 40 -8.813 -1.217 -5.988 1.00 0.00 C ATOM 529 OG SER A 40 -9.772 -1.587 -6.964 1.00 0.00 O ATOM 0 H SER A 40 -5.837 -2.229 -5.561 1.00 0.00 H new ATOM 0 HA SER A 40 -7.304 -2.115 -7.227 1.00 0.00 H new ATOM 0 HB2 SER A 40 -8.878 -1.893 -5.135 1.00 0.00 H new ATOM 0 HB3 SER A 40 -9.033 -0.215 -5.619 1.00 0.00 H new ATOM 0 HG SER A 40 -9.707 -0.982 -7.732 1.00 0.00 H new ATOM 535 N GLY A 41 -5.864 0.270 -7.669 1.00 0.00 N ATOM 536 CA GLY A 41 -5.503 1.446 -8.438 1.00 0.00 C ATOM 537 C GLY A 41 -5.801 2.736 -7.700 1.00 0.00 C ATOM 538 O GLY A 41 -4.988 3.206 -6.904 1.00 0.00 O ATOM 0 H GLY A 41 -5.078 -0.314 -7.383 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -4.441 1.406 -8.679 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.045 1.438 -9.384 1.00 0.00 H new ATOM 542 N PHE A 42 -6.969 3.312 -7.965 1.00 0.00 N ATOM 543 CA PHE A 42 -7.371 4.557 -7.322 1.00 0.00 C ATOM 544 C PHE A 42 -6.341 5.655 -7.570 1.00 0.00 C ATOM 545 O PHE A 42 -5.997 6.416 -6.666 1.00 0.00 O ATOM 546 CB PHE A 42 -7.553 4.344 -5.818 1.00 0.00 C ATOM 547 CG PHE A 42 -7.944 5.591 -5.078 1.00 0.00 C ATOM 548 CD1 PHE A 42 -9.051 6.326 -5.470 1.00 0.00 C ATOM 549 CD2 PHE A 42 -7.204 6.028 -3.991 1.00 0.00 C ATOM 550 CE1 PHE A 42 -9.412 7.475 -4.791 1.00 0.00 C ATOM 551 CE2 PHE A 42 -7.561 7.176 -3.309 1.00 0.00 C ATOM 552 CZ PHE A 42 -8.667 7.900 -3.709 1.00 0.00 C ATOM 0 H PHE A 42 -7.654 2.936 -8.621 1.00 0.00 H new ATOM 0 HA PHE A 42 -8.321 4.870 -7.755 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -8.315 3.582 -5.657 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -6.623 3.959 -5.399 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -9.638 5.998 -6.315 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -6.339 5.465 -3.673 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -10.277 8.040 -5.107 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -6.975 7.507 -2.464 1.00 0.00 H new ATOM 0 HZ PHE A 42 -8.948 8.797 -3.177 1.00 0.00 H new ATOM 562 N LYS A 43 -5.851 5.730 -8.803 1.00 0.00 N ATOM 563 CA LYS A 43 -4.860 6.734 -9.173 1.00 0.00 C ATOM 564 C LYS A 43 -5.534 8.043 -9.572 1.00 0.00 C ATOM 565 O LYS A 43 -5.244 9.098 -9.010 1.00 0.00 O ATOM 566 CB LYS A 43 -3.992 6.223 -10.326 1.00 0.00 C ATOM 567 CG LYS A 43 -3.050 7.273 -10.889 1.00 0.00 C ATOM 568 CD LYS A 43 -1.735 7.307 -10.129 1.00 0.00 C ATOM 569 CE LYS A 43 -0.838 8.434 -10.617 1.00 0.00 C ATOM 570 NZ LYS A 43 -1.450 9.771 -10.384 1.00 0.00 N ATOM 0 H LYS A 43 -6.124 5.107 -9.563 1.00 0.00 H new ATOM 0 HA LYS A 43 -4.228 6.921 -8.305 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.407 5.371 -9.980 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -4.640 5.862 -11.125 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.858 7.064 -11.941 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.525 8.253 -10.840 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.932 7.433 -9.064 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.220 6.354 -10.248 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.123 8.381 -10.105 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.640 8.306 -11.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.720 10.507 -10.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.197 9.938 -11.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.861 9.803 -9.429 1.00 0.00 H new ATOM 584 N GLY A 44 -6.438 7.966 -10.544 1.00 0.00 N ATOM 585 CA GLY A 44 -7.140 9.151 -11.000 1.00 0.00 C ATOM 586 C GLY A 44 -6.824 9.494 -12.443 1.00 0.00 C ATOM 587 O GLY A 44 -5.698 9.302 -12.902 1.00 0.00 O ATOM 0 H GLY A 44 -6.697 7.104 -11.024 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.214 8.997 -10.893 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.874 9.995 -10.363 1.00 0.00 H new ATOM 591 N PHE A 45 -7.821 10.001 -13.160 1.00 0.00 N ATOM 592 CA PHE A 45 -7.645 10.369 -14.561 1.00 0.00 C ATOM 593 C PHE A 45 -7.524 11.882 -14.715 1.00 0.00 C ATOM 594 O PHE A 45 -7.914 12.640 -13.826 1.00 0.00 O ATOM 595 CB PHE A 45 -8.817 9.851 -15.397 1.00 0.00 C ATOM 596 CG PHE A 45 -9.210 8.439 -15.069 1.00 0.00 C ATOM 597 CD1 PHE A 45 -8.373 7.381 -15.385 1.00 0.00 C ATOM 598 CD2 PHE A 45 -10.418 8.170 -14.445 1.00 0.00 C ATOM 599 CE1 PHE A 45 -8.732 6.081 -15.084 1.00 0.00 C ATOM 600 CE2 PHE A 45 -10.781 6.872 -14.141 1.00 0.00 C ATOM 601 CZ PHE A 45 -9.938 5.826 -14.462 1.00 0.00 C ATOM 0 H PHE A 45 -8.759 10.167 -12.795 1.00 0.00 H new ATOM 0 HA PHE A 45 -6.723 9.911 -14.918 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -9.677 10.503 -15.246 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -8.554 9.910 -16.453 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -7.429 7.575 -15.872 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -11.082 8.983 -14.194 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.070 5.265 -15.335 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -11.724 6.675 -13.652 1.00 0.00 H new ATOM 0 HZ PHE A 45 -10.222 4.811 -14.227 1.00 0.00 H new ATOM 611 N ASP A 46 -6.982 12.314 -15.848 1.00 0.00 N ATOM 612 CA ASP A 46 -6.809 13.736 -16.120 1.00 0.00 C ATOM 613 C ASP A 46 -7.492 14.126 -17.427 1.00 0.00 C ATOM 614 O ASP A 46 -7.778 13.274 -18.269 1.00 0.00 O ATOM 615 CB ASP A 46 -5.323 14.089 -16.182 1.00 0.00 C ATOM 616 CG ASP A 46 -4.653 13.558 -17.434 1.00 0.00 C ATOM 617 OD1 ASP A 46 -4.559 12.321 -17.577 1.00 0.00 O ATOM 618 OD2 ASP A 46 -4.222 14.380 -18.271 1.00 0.00 O ATOM 0 H ASP A 46 -6.655 11.699 -16.593 1.00 0.00 H new ATOM 0 HA ASP A 46 -7.273 14.295 -15.307 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -5.208 15.172 -16.144 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -4.819 13.684 -15.304 1.00 0.00 H new ATOM 623 N THR A 47 -7.753 15.419 -17.590 1.00 0.00 N ATOM 624 CA THR A 47 -8.404 15.922 -18.793 1.00 0.00 C ATOM 625 C THR A 47 -7.783 17.238 -19.245 1.00 0.00 C ATOM 626 O THR A 47 -7.975 18.255 -18.580 1.00 0.00 O ATOM 627 CB THR A 47 -9.914 16.130 -18.569 1.00 0.00 C ATOM 628 OG1 THR A 47 -10.127 17.106 -17.543 1.00 0.00 O ATOM 629 CG2 THR A 47 -10.589 14.823 -18.180 1.00 0.00 C ATOM 0 H THR A 47 -7.523 16.137 -16.903 1.00 0.00 H new ATOM 0 HA THR A 47 -8.259 15.170 -19.569 1.00 0.00 H new ATOM 0 HB THR A 47 -10.352 16.483 -19.503 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.435 17.798 -17.601 1.00 0.00 H new ATOM 0 HG21 THR A 47 -11.654 14.995 -18.027 1.00 0.00 H new ATOM 0 HG22 THR A 47 -10.450 14.091 -18.976 1.00 0.00 H new ATOM 0 HG23 THR A 47 -10.147 14.445 -17.258 1.00 0.00 H new TER 637 THR A 47 HETATM 638 ZN ZN A 201 6.824 -7.617 8.780 1.00 0.00 ZN