USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 33 HIS : no HD1:sc= -1.89! K(o=-1.4!,f=-0.53) USER MOD Set 1.2: A 44 THR OG1 : rot 39:sc= 0.479 USER MOD Set 2.1: A 9 THR OG1 : rot 47:sc= 2.05 USER MOD Set 2.2: A 26 LYS NZ :NH3+ 174:sc= -2.77! (180deg=-3.25!) USER MOD Single : A 2 THR OG1 : rot 24:sc= 0.382 USER MOD Single : A 4 LYS NZ :NH3+ 150:sc= 1.08 (180deg=0.529) USER MOD Single : A 12 SER OG : rot -14:sc= 0.932 USER MOD Single : A 16 ASN : amide:sc= 0.0664 K(o=0.066,f=-8.4!) USER MOD Single : A 17 LYS NZ :NH3+ -155:sc= 1.1! (180deg=0.0149!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -129:sc= -0.471 USER MOD Single : A 35 SER OG : rot 130:sc= -0.139 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -153:sc= -1.6 (180deg=-2.92!) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 -8.487 9.465 -6.330 1.00 0.00 N ATOM 14 CA THR A 2 -7.983 8.718 -5.190 1.00 0.00 C ATOM 15 C THR A 2 -7.807 7.252 -5.565 1.00 0.00 C ATOM 16 O THR A 2 -8.719 6.442 -5.406 1.00 0.00 O ATOM 17 CB THR A 2 -8.942 8.842 -3.992 1.00 0.00 C ATOM 18 OG1 THR A 2 -9.406 10.197 -3.886 1.00 0.00 O ATOM 19 CG2 THR A 2 -8.252 8.437 -2.697 1.00 0.00 C ATOM 0 HA THR A 2 -7.017 9.134 -4.904 1.00 0.00 H new ATOM 0 HB THR A 2 -9.786 8.173 -4.156 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.336 10.636 -4.759 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.951 8.534 -1.866 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.918 7.402 -2.771 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.392 9.085 -2.525 1.00 0.00 H new ATOM 27 N CYS A 3 -6.644 6.933 -6.097 1.00 0.00 N ATOM 28 CA CYS A 3 -6.346 5.583 -6.534 1.00 0.00 C ATOM 29 C CYS A 3 -5.723 4.755 -5.414 1.00 0.00 C ATOM 30 O CYS A 3 -4.815 5.211 -4.716 1.00 0.00 O ATOM 31 CB CYS A 3 -5.433 5.658 -7.752 1.00 0.00 C ATOM 32 SG CYS A 3 -6.134 6.685 -9.075 1.00 0.00 S ATOM 0 H CYS A 3 -5.883 7.597 -6.238 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.272 5.077 -6.807 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.466 6.063 -7.454 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.254 4.652 -8.132 1.00 0.00 H new ATOM 37 N LYS A 4 -6.230 3.539 -5.246 1.00 0.00 N ATOM 38 CA LYS A 4 -5.750 2.633 -4.212 1.00 0.00 C ATOM 39 C LYS A 4 -5.561 1.237 -4.793 1.00 0.00 C ATOM 40 O LYS A 4 -6.455 0.697 -5.445 1.00 0.00 O ATOM 41 CB LYS A 4 -6.755 2.600 -3.045 1.00 0.00 C ATOM 42 CG LYS A 4 -6.253 1.918 -1.769 1.00 0.00 C ATOM 43 CD LYS A 4 -6.163 0.404 -1.910 1.00 0.00 C ATOM 44 CE LYS A 4 -7.513 -0.212 -2.242 1.00 0.00 C ATOM 45 NZ LYS A 4 -7.394 -1.645 -2.623 1.00 0.00 N ATOM 0 H LYS A 4 -6.981 3.156 -5.820 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.789 2.986 -3.838 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.039 3.624 -2.802 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.658 2.089 -3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.271 2.314 -1.512 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.921 2.163 -0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.447 0.153 -2.692 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.785 -0.026 -0.982 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.175 -0.120 -1.381 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.974 0.343 -3.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.263 -2.149 -2.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.253 -1.720 -3.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.582 -2.069 -2.131 1.00 0.00 H new ATOM 59 N ALA A 5 -4.404 0.658 -4.529 1.00 0.00 N ATOM 60 CA ALA A 5 -4.076 -0.677 -4.998 1.00 0.00 C ATOM 61 C ALA A 5 -3.000 -1.275 -4.108 1.00 0.00 C ATOM 62 O ALA A 5 -2.098 -0.564 -3.673 1.00 0.00 O ATOM 63 CB ALA A 5 -3.607 -0.633 -6.446 1.00 0.00 C ATOM 0 H ALA A 5 -3.664 1.100 -3.983 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.968 -1.302 -4.950 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.365 -1.642 -6.781 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -4.399 -0.222 -7.073 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.721 -0.003 -6.522 1.00 0.00 H new ATOM 69 N GLU A 6 -3.103 -2.566 -3.828 1.00 0.00 N ATOM 70 CA GLU A 6 -2.129 -3.240 -2.982 1.00 0.00 C ATOM 71 C GLU A 6 -0.776 -3.229 -3.673 1.00 0.00 C ATOM 72 O GLU A 6 -0.700 -3.410 -4.891 1.00 0.00 O ATOM 73 CB GLU A 6 -2.552 -4.687 -2.702 1.00 0.00 C ATOM 74 CG GLU A 6 -4.059 -4.899 -2.692 1.00 0.00 C ATOM 75 CD GLU A 6 -4.749 -4.163 -1.564 1.00 0.00 C ATOM 76 OE1 GLU A 6 -4.486 -4.494 -0.390 1.00 0.00 O ATOM 77 OE2 GLU A 6 -5.567 -3.260 -1.849 1.00 0.00 O ATOM 0 H GLU A 6 -3.851 -3.167 -4.174 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.068 -2.712 -2.030 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.109 -5.337 -3.456 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.146 -4.994 -1.738 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.474 -4.567 -3.644 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.270 -5.965 -2.607 1.00 0.00 H new ATOM 84 N CYS A 7 0.277 -3.000 -2.907 1.00 0.00 N ATOM 85 CA CYS A 7 1.624 -2.956 -3.465 1.00 0.00 C ATOM 86 C CYS A 7 1.943 -4.265 -4.184 1.00 0.00 C ATOM 87 O CYS A 7 1.858 -5.341 -3.593 1.00 0.00 O ATOM 88 CB CYS A 7 2.667 -2.691 -2.372 1.00 0.00 C ATOM 89 SG CYS A 7 4.345 -2.361 -3.017 1.00 0.00 S ATOM 0 H CYS A 7 0.229 -2.842 -1.900 1.00 0.00 H new ATOM 0 HA CYS A 7 1.664 -2.136 -4.182 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.344 -1.839 -1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.707 -3.552 -1.705 1.00 0.00 H new ATOM 94 N PRO A 8 2.300 -4.184 -5.479 1.00 0.00 N ATOM 95 CA PRO A 8 2.620 -5.363 -6.291 1.00 0.00 C ATOM 96 C PRO A 8 3.769 -6.166 -5.698 1.00 0.00 C ATOM 97 O PRO A 8 3.734 -7.392 -5.658 1.00 0.00 O ATOM 98 CB PRO A 8 3.022 -4.775 -7.647 1.00 0.00 C ATOM 99 CG PRO A 8 2.408 -3.418 -7.678 1.00 0.00 C ATOM 100 CD PRO A 8 2.401 -2.937 -6.255 1.00 0.00 C ATOM 0 HA PRO A 8 1.781 -6.056 -6.352 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.106 -4.720 -7.747 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.657 -5.392 -8.468 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.981 -2.744 -8.315 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.397 -3.456 -8.083 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.308 -2.384 -6.012 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.560 -2.272 -6.059 1.00 0.00 H new ATOM 108 N THR A 9 4.782 -5.459 -5.225 1.00 0.00 N ATOM 109 CA THR A 9 5.940 -6.093 -4.619 1.00 0.00 C ATOM 110 C THR A 9 5.702 -6.332 -3.130 1.00 0.00 C ATOM 111 O THR A 9 6.557 -6.022 -2.298 1.00 0.00 O ATOM 112 CB THR A 9 7.198 -5.223 -4.804 1.00 0.00 C ATOM 113 OG1 THR A 9 6.950 -3.895 -4.310 1.00 0.00 O ATOM 114 CG2 THR A 9 7.602 -5.155 -6.269 1.00 0.00 C ATOM 0 H THR A 9 4.825 -4.440 -5.250 1.00 0.00 H new ATOM 0 HA THR A 9 6.095 -7.051 -5.116 1.00 0.00 H new ATOM 0 HB THR A 9 8.013 -5.677 -4.241 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.526 -3.948 -3.428 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.492 -4.535 -6.372 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.815 -6.160 -6.635 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.789 -4.722 -6.851 1.00 0.00 H new ATOM 122 N TRP A 10 4.533 -6.862 -2.796 1.00 0.00 N ATOM 123 CA TRP A 10 4.178 -7.114 -1.410 1.00 0.00 C ATOM 124 C TRP A 10 3.350 -8.386 -1.290 1.00 0.00 C ATOM 125 O TRP A 10 2.304 -8.516 -1.922 1.00 0.00 O ATOM 126 CB TRP A 10 3.377 -5.929 -0.861 1.00 0.00 C ATOM 127 CG TRP A 10 3.208 -5.948 0.626 1.00 0.00 C ATOM 128 CD1 TRP A 10 2.171 -6.489 1.327 1.00 0.00 C ATOM 129 CD2 TRP A 10 4.089 -5.367 1.592 1.00 0.00 C ATOM 130 NE1 TRP A 10 2.370 -6.306 2.675 1.00 0.00 N ATOM 131 CE2 TRP A 10 3.540 -5.615 2.863 1.00 0.00 C ATOM 132 CE3 TRP A 10 5.295 -4.670 1.504 1.00 0.00 C ATOM 133 CZ2 TRP A 10 4.161 -5.186 4.037 1.00 0.00 C ATOM 134 CZ3 TRP A 10 5.904 -4.244 2.666 1.00 0.00 C ATOM 135 CH2 TRP A 10 5.337 -4.504 3.917 1.00 0.00 C ATOM 0 H TRP A 10 3.814 -7.126 -3.470 1.00 0.00 H new ATOM 0 HA TRP A 10 5.095 -7.238 -0.834 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.874 -5.003 -1.148 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.392 -5.921 -1.329 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.319 -6.988 0.888 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.748 -6.631 3.415 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.744 -4.468 0.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.727 -5.386 5.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.835 -3.700 2.608 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.840 -4.158 4.808 1.00 0.00 H new ATOM 146 N ASP A 11 3.819 -9.305 -0.461 1.00 0.00 N ATOM 147 CA ASP A 11 3.127 -10.569 -0.228 1.00 0.00 C ATOM 148 C ASP A 11 3.432 -11.036 1.190 1.00 0.00 C ATOM 149 O ASP A 11 4.026 -12.091 1.411 1.00 0.00 O ATOM 150 CB ASP A 11 3.559 -11.631 -1.249 1.00 0.00 C ATOM 151 CG ASP A 11 2.555 -12.769 -1.375 1.00 0.00 C ATOM 152 OD1 ASP A 11 2.207 -13.382 -0.344 1.00 0.00 O ATOM 153 OD2 ASP A 11 2.121 -13.050 -2.511 1.00 0.00 O ATOM 0 H ASP A 11 4.685 -9.200 0.068 1.00 0.00 H new ATOM 0 HA ASP A 11 2.054 -10.420 -0.347 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.692 -11.160 -2.223 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.527 -12.037 -0.957 1.00 0.00 H new ATOM 158 N SER A 12 3.057 -10.209 2.156 1.00 0.00 N ATOM 159 CA SER A 12 3.303 -10.496 3.562 1.00 0.00 C ATOM 160 C SER A 12 2.377 -9.664 4.443 1.00 0.00 C ATOM 161 O SER A 12 1.812 -8.662 3.997 1.00 0.00 O ATOM 162 CB SER A 12 4.762 -10.192 3.929 1.00 0.00 C ATOM 163 OG SER A 12 5.665 -10.981 3.173 1.00 0.00 O ATOM 0 H SER A 12 2.576 -9.325 1.989 1.00 0.00 H new ATOM 0 HA SER A 12 3.107 -11.555 3.730 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.969 -9.136 3.757 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.917 -10.378 4.992 1.00 0.00 H new ATOM 0 HG SER A 12 5.177 -11.711 2.738 1.00 0.00 H new ATOM 169 N VAL A 13 2.238 -10.073 5.693 1.00 0.00 N ATOM 170 CA VAL A 13 1.404 -9.357 6.642 1.00 0.00 C ATOM 171 C VAL A 13 2.164 -8.135 7.156 1.00 0.00 C ATOM 172 O VAL A 13 3.305 -8.250 7.604 1.00 0.00 O ATOM 173 CB VAL A 13 1.009 -10.265 7.829 1.00 0.00 C ATOM 174 CG1 VAL A 13 0.163 -9.510 8.842 1.00 0.00 C ATOM 175 CG2 VAL A 13 0.272 -11.501 7.333 1.00 0.00 C ATOM 0 H VAL A 13 2.695 -10.901 6.075 1.00 0.00 H new ATOM 0 HA VAL A 13 0.490 -9.043 6.137 1.00 0.00 H new ATOM 0 HB VAL A 13 1.925 -10.582 8.328 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.099 -10.175 9.665 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.728 -8.661 9.227 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.747 -9.152 8.361 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.002 -12.129 8.182 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.631 -11.198 6.804 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.917 -12.063 6.658 1.00 0.00 H new ATOM 185 N CYS A 14 1.540 -6.972 7.065 1.00 0.00 N ATOM 186 CA CYS A 14 2.165 -5.730 7.500 1.00 0.00 C ATOM 187 C CYS A 14 2.338 -5.675 9.013 1.00 0.00 C ATOM 188 O CYS A 14 1.425 -5.997 9.772 1.00 0.00 O ATOM 189 CB CYS A 14 1.340 -4.530 7.035 1.00 0.00 C ATOM 190 SG CYS A 14 1.764 -2.969 7.873 1.00 0.00 S ATOM 0 H CYS A 14 0.597 -6.860 6.692 1.00 0.00 H new ATOM 0 HA CYS A 14 3.156 -5.694 7.048 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.477 -4.403 5.961 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.284 -4.743 7.199 1.00 0.00 H new ATOM 195 N ILE A 15 3.516 -5.243 9.438 1.00 0.00 N ATOM 196 CA ILE A 15 3.823 -5.111 10.852 1.00 0.00 C ATOM 197 C ILE A 15 3.801 -3.634 11.248 1.00 0.00 C ATOM 198 O ILE A 15 3.308 -3.266 12.315 1.00 0.00 O ATOM 199 CB ILE A 15 5.204 -5.721 11.189 1.00 0.00 C ATOM 200 CG1 ILE A 15 5.257 -7.197 10.773 1.00 0.00 C ATOM 201 CG2 ILE A 15 5.513 -5.573 12.674 1.00 0.00 C ATOM 202 CD1 ILE A 15 4.204 -8.061 11.438 1.00 0.00 C ATOM 0 H ILE A 15 4.280 -4.976 8.817 1.00 0.00 H new ATOM 0 HA ILE A 15 3.066 -5.656 11.415 1.00 0.00 H new ATOM 0 HB ILE A 15 5.963 -5.176 10.627 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.138 -7.264 9.692 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.243 -7.596 11.010 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.489 -6.009 12.888 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.522 -4.516 12.940 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.750 -6.088 13.258 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.307 -9.090 11.093 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.335 -8.026 12.520 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.212 -7.689 11.180 1.00 0.00 H new ATOM 214 N ASN A 16 4.334 -2.795 10.364 1.00 0.00 N ATOM 215 CA ASN A 16 4.392 -1.355 10.587 1.00 0.00 C ATOM 216 C ASN A 16 4.099 -0.624 9.276 1.00 0.00 C ATOM 217 O ASN A 16 4.277 -1.191 8.198 1.00 0.00 O ATOM 218 CB ASN A 16 5.776 -0.970 11.135 1.00 0.00 C ATOM 219 CG ASN A 16 5.870 0.480 11.585 1.00 0.00 C ATOM 220 OD1 ASN A 16 5.869 1.403 10.772 1.00 0.00 O ATOM 221 ND2 ASN A 16 5.956 0.688 12.890 1.00 0.00 N ATOM 0 H ASN A 16 4.737 -3.094 9.476 1.00 0.00 H new ATOM 0 HA ASN A 16 3.641 -1.064 11.321 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.018 -1.619 11.976 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.526 -1.152 10.365 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.024 1.639 13.251 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.954 -0.103 13.534 1.00 0.00 H new ATOM 228 N LYS A 17 3.633 0.617 9.372 1.00 0.00 N ATOM 229 CA LYS A 17 3.296 1.417 8.195 1.00 0.00 C ATOM 230 C LYS A 17 4.525 1.703 7.325 1.00 0.00 C ATOM 231 O LYS A 17 4.410 1.776 6.102 1.00 0.00 O ATOM 232 CB LYS A 17 2.643 2.740 8.619 1.00 0.00 C ATOM 233 CG LYS A 17 2.020 3.519 7.466 1.00 0.00 C ATOM 234 CD LYS A 17 1.491 4.871 7.925 1.00 0.00 C ATOM 235 CE LYS A 17 0.671 5.565 6.842 1.00 0.00 C ATOM 236 NZ LYS A 17 1.452 5.803 5.599 1.00 0.00 N ATOM 0 H LYS A 17 3.478 1.095 10.259 1.00 0.00 H new ATOM 0 HA LYS A 17 2.592 0.835 7.600 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.873 2.532 9.362 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.393 3.365 9.104 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.763 3.665 6.682 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.207 2.938 7.031 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.875 4.736 8.814 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.327 5.509 8.210 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.203 4.957 6.607 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.303 6.517 7.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.043 6.606 5.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.440 6.017 5.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.421 4.953 5.001 1.00 0.00 H new ATOM 250 N LYS A 18 5.690 1.877 7.958 1.00 0.00 N ATOM 251 CA LYS A 18 6.934 2.175 7.230 1.00 0.00 C ATOM 252 C LYS A 18 7.178 1.196 6.068 1.00 0.00 C ATOM 253 O LYS A 18 7.291 1.635 4.924 1.00 0.00 O ATOM 254 CB LYS A 18 8.136 2.196 8.184 1.00 0.00 C ATOM 255 CG LYS A 18 8.064 3.296 9.232 1.00 0.00 C ATOM 256 CD LYS A 18 9.289 3.295 10.136 1.00 0.00 C ATOM 257 CE LYS A 18 10.561 3.601 9.359 1.00 0.00 C ATOM 258 NZ LYS A 18 11.765 3.605 10.237 1.00 0.00 N ATOM 0 H LYS A 18 5.800 1.817 8.970 1.00 0.00 H new ATOM 0 HA LYS A 18 6.818 3.168 6.795 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.207 1.231 8.687 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.049 2.320 7.602 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.977 4.264 8.738 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.166 3.165 9.836 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.159 4.034 10.927 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.383 2.323 10.620 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.691 2.860 8.570 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.464 4.572 8.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.609 3.818 9.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.654 4.329 10.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.874 2.671 10.682 1.00 0.00 H new ATOM 272 N PRO A 19 7.258 -0.136 6.324 1.00 0.00 N ATOM 273 CA PRO A 19 7.473 -1.133 5.260 1.00 0.00 C ATOM 274 C PRO A 19 6.498 -0.956 4.099 1.00 0.00 C ATOM 275 O PRO A 19 6.871 -1.065 2.928 1.00 0.00 O ATOM 276 CB PRO A 19 7.195 -2.459 5.969 1.00 0.00 C ATOM 277 CG PRO A 19 7.568 -2.201 7.382 1.00 0.00 C ATOM 278 CD PRO A 19 7.151 -0.782 7.649 1.00 0.00 C ATOM 0 HA PRO A 19 8.468 -1.056 4.822 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.147 -2.746 5.880 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.786 -3.270 5.543 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.062 -2.893 8.055 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.639 -2.332 7.536 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.135 -0.729 8.040 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.801 -0.304 8.382 1.00 0.00 H new ATOM 286 N CYS A 20 5.248 -0.675 4.443 1.00 0.00 N ATOM 287 CA CYS A 20 4.200 -0.474 3.455 1.00 0.00 C ATOM 288 C CYS A 20 4.493 0.760 2.603 1.00 0.00 C ATOM 289 O CYS A 20 4.473 0.695 1.373 1.00 0.00 O ATOM 290 CB CYS A 20 2.849 -0.332 4.161 1.00 0.00 C ATOM 291 SG CYS A 20 1.418 -0.148 3.048 1.00 0.00 S ATOM 0 H CYS A 20 4.935 -0.581 5.409 1.00 0.00 H new ATOM 0 HA CYS A 20 4.166 -1.339 2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.691 -1.207 4.791 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.890 0.533 4.822 1.00 0.00 H new ATOM 296 N VAL A 21 4.790 1.878 3.263 1.00 0.00 N ATOM 297 CA VAL A 21 5.104 3.122 2.566 1.00 0.00 C ATOM 298 C VAL A 21 6.294 2.926 1.637 1.00 0.00 C ATOM 299 O VAL A 21 6.293 3.417 0.512 1.00 0.00 O ATOM 300 CB VAL A 21 5.412 4.273 3.549 1.00 0.00 C ATOM 301 CG1 VAL A 21 5.697 5.567 2.799 1.00 0.00 C ATOM 302 CG2 VAL A 21 4.263 4.468 4.524 1.00 0.00 C ATOM 0 H VAL A 21 4.820 1.947 4.280 1.00 0.00 H new ATOM 0 HA VAL A 21 4.222 3.393 1.986 1.00 0.00 H new ATOM 0 HB VAL A 21 6.304 4.003 4.115 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.911 6.362 3.513 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.557 5.426 2.144 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.827 5.840 2.202 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.500 5.283 5.208 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.355 4.710 3.972 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.109 3.551 5.093 1.00 0.00 H new ATOM 312 N ALA A 22 7.298 2.195 2.109 1.00 0.00 N ATOM 313 CA ALA A 22 8.486 1.922 1.309 1.00 0.00 C ATOM 314 C ALA A 22 8.105 1.156 0.046 1.00 0.00 C ATOM 315 O ALA A 22 8.582 1.458 -1.052 1.00 0.00 O ATOM 316 CB ALA A 22 9.507 1.139 2.120 1.00 0.00 C ATOM 0 H ALA A 22 7.313 1.781 3.041 1.00 0.00 H new ATOM 0 HA ALA A 22 8.936 2.871 1.018 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.387 0.944 1.507 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.797 1.718 2.997 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.070 0.193 2.438 1.00 0.00 H new ATOM 322 N CYS A 23 7.225 0.175 0.208 1.00 0.00 N ATOM 323 CA CYS A 23 6.755 -0.626 -0.913 1.00 0.00 C ATOM 324 C CYS A 23 5.999 0.260 -1.894 1.00 0.00 C ATOM 325 O CYS A 23 6.282 0.272 -3.094 1.00 0.00 O ATOM 326 CB CYS A 23 5.838 -1.749 -0.416 1.00 0.00 C ATOM 327 SG CYS A 23 5.601 -3.111 -1.607 1.00 0.00 S ATOM 0 H CYS A 23 6.822 -0.085 1.108 1.00 0.00 H new ATOM 0 HA CYS A 23 7.615 -1.071 -1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.251 -2.157 0.507 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.865 -1.325 -0.170 1.00 0.00 H new ATOM 332 N CYS A 24 5.046 1.001 -1.360 1.00 0.00 N ATOM 333 CA CYS A 24 4.224 1.904 -2.145 1.00 0.00 C ATOM 334 C CYS A 24 5.059 2.972 -2.833 1.00 0.00 C ATOM 335 O CYS A 24 4.801 3.328 -3.978 1.00 0.00 O ATOM 336 CB CYS A 24 3.184 2.548 -1.237 1.00 0.00 C ATOM 337 SG CYS A 24 2.003 1.353 -0.544 1.00 0.00 S ATOM 0 H CYS A 24 4.819 0.994 -0.366 1.00 0.00 H new ATOM 0 HA CYS A 24 3.729 1.329 -2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.692 3.063 -0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.638 3.305 -1.800 1.00 0.00 H new ATOM 342 N LYS A 25 6.055 3.486 -2.130 1.00 0.00 N ATOM 343 CA LYS A 25 6.914 4.520 -2.677 1.00 0.00 C ATOM 344 C LYS A 25 7.696 3.994 -3.876 1.00 0.00 C ATOM 345 O LYS A 25 7.840 4.696 -4.876 1.00 0.00 O ATOM 346 CB LYS A 25 7.852 5.063 -1.594 1.00 0.00 C ATOM 347 CG LYS A 25 8.390 6.459 -1.885 1.00 0.00 C ATOM 348 CD LYS A 25 7.285 7.417 -2.329 1.00 0.00 C ATOM 349 CE LYS A 25 6.131 7.482 -1.333 1.00 0.00 C ATOM 350 NZ LYS A 25 6.500 8.172 -0.068 1.00 0.00 N ATOM 0 H LYS A 25 6.288 3.203 -1.178 1.00 0.00 H new ATOM 0 HA LYS A 25 6.290 5.343 -3.025 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.321 5.080 -0.642 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.692 4.378 -1.478 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.875 6.854 -0.992 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.152 6.399 -2.662 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.705 8.415 -2.459 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.904 7.102 -3.301 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.289 8.001 -1.792 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.796 6.470 -1.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.680 8.187 0.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.285 7.664 0.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.794 9.147 -0.278 1.00 0.00 H new ATOM 364 N LYS A 26 8.179 2.753 -3.792 1.00 0.00 N ATOM 365 CA LYS A 26 8.918 2.167 -4.907 1.00 0.00 C ATOM 366 C LYS A 26 7.968 1.931 -6.082 1.00 0.00 C ATOM 367 O LYS A 26 8.373 1.974 -7.241 1.00 0.00 O ATOM 368 CB LYS A 26 9.622 0.856 -4.509 1.00 0.00 C ATOM 369 CG LYS A 26 8.794 -0.404 -4.733 1.00 0.00 C ATOM 370 CD LYS A 26 9.655 -1.659 -4.685 1.00 0.00 C ATOM 371 CE LYS A 26 9.939 -2.101 -3.260 1.00 0.00 C ATOM 372 NZ LYS A 26 8.732 -2.676 -2.613 1.00 0.00 N ATOM 0 H LYS A 26 8.074 2.146 -2.979 1.00 0.00 H new ATOM 0 HA LYS A 26 9.697 2.870 -5.202 1.00 0.00 H new ATOM 0 HB2 LYS A 26 10.549 0.771 -5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.896 0.912 -3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.015 -0.468 -3.973 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.293 -0.343 -5.699 1.00 0.00 H new ATOM 0 HD2 LYS A 26 9.152 -2.464 -5.221 1.00 0.00 H new ATOM 0 HD3 LYS A 26 10.597 -1.472 -5.201 1.00 0.00 H new ATOM 0 HE2 LYS A 26 10.739 -2.841 -3.261 1.00 0.00 H new ATOM 0 HE3 LYS A 26 10.293 -1.250 -2.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.987 -3.059 -1.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.013 -1.934 -2.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.350 -3.439 -3.207 1.00 0.00 H new ATOM 386 N ALA A 27 6.694 1.691 -5.763 1.00 0.00 N ATOM 387 CA ALA A 27 5.672 1.460 -6.780 1.00 0.00 C ATOM 388 C ALA A 27 5.137 2.783 -7.334 1.00 0.00 C ATOM 389 O ALA A 27 4.178 2.802 -8.109 1.00 0.00 O ATOM 390 CB ALA A 27 4.542 0.619 -6.206 1.00 0.00 C ATOM 0 H ALA A 27 6.347 1.652 -4.805 1.00 0.00 H new ATOM 0 HA ALA A 27 6.128 0.915 -7.607 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.786 0.453 -6.973 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.936 -0.341 -5.872 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.093 1.141 -5.361 1.00 0.00 H new ATOM 396 N LYS A 28 5.784 3.877 -6.935 1.00 0.00 N ATOM 397 CA LYS A 28 5.433 5.228 -7.372 1.00 0.00 C ATOM 398 C LYS A 28 4.069 5.681 -6.828 1.00 0.00 C ATOM 399 O LYS A 28 3.331 6.415 -7.492 1.00 0.00 O ATOM 400 CB LYS A 28 5.471 5.320 -8.906 1.00 0.00 C ATOM 401 CG LYS A 28 5.638 6.735 -9.439 1.00 0.00 C ATOM 402 CD LYS A 28 5.807 6.742 -10.949 1.00 0.00 C ATOM 403 CE LYS A 28 6.065 8.145 -11.474 1.00 0.00 C ATOM 404 NZ LYS A 28 6.307 8.153 -12.944 1.00 0.00 N ATOM 0 H LYS A 28 6.575 3.850 -6.292 1.00 0.00 H new ATOM 0 HA LYS A 28 6.178 5.908 -6.959 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.291 4.705 -9.276 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.550 4.898 -9.308 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.769 7.333 -9.166 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.506 7.201 -8.972 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.636 6.090 -11.226 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.911 6.336 -11.418 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.211 8.782 -11.243 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.928 8.571 -10.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.479 9.128 -13.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.137 7.566 -13.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.474 7.770 -13.435 1.00 0.00 H new ATOM 418 N PHE A 29 3.757 5.278 -5.601 1.00 0.00 N ATOM 419 CA PHE A 29 2.513 5.683 -4.953 1.00 0.00 C ATOM 420 C PHE A 29 2.814 6.755 -3.913 1.00 0.00 C ATOM 421 O PHE A 29 3.885 6.751 -3.306 1.00 0.00 O ATOM 422 CB PHE A 29 1.784 4.499 -4.306 1.00 0.00 C ATOM 423 CG PHE A 29 1.055 3.621 -5.289 1.00 0.00 C ATOM 424 CD1 PHE A 29 1.750 2.793 -6.152 1.00 0.00 C ATOM 425 CD2 PHE A 29 -0.333 3.618 -5.340 1.00 0.00 C ATOM 426 CE1 PHE A 29 1.080 1.983 -7.050 1.00 0.00 C ATOM 427 CE2 PHE A 29 -1.007 2.810 -6.234 1.00 0.00 C ATOM 428 CZ PHE A 29 -0.300 1.991 -7.090 1.00 0.00 C ATOM 0 H PHE A 29 4.349 4.671 -5.034 1.00 0.00 H new ATOM 0 HA PHE A 29 1.848 6.084 -5.718 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.508 3.894 -3.760 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.071 4.880 -3.575 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.830 2.779 -6.124 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.892 4.256 -4.672 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.636 1.344 -7.720 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.087 2.819 -6.263 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.825 1.358 -7.790 1.00 0.00 H new ATOM 438 N SER A 30 1.882 7.678 -3.737 1.00 0.00 N ATOM 439 CA SER A 30 2.045 8.784 -2.800 1.00 0.00 C ATOM 440 C SER A 30 2.296 8.296 -1.370 1.00 0.00 C ATOM 441 O SER A 30 3.240 8.745 -0.710 1.00 0.00 O ATOM 442 CB SER A 30 0.807 9.683 -2.852 1.00 0.00 C ATOM 443 OG SER A 30 0.430 9.941 -4.199 1.00 0.00 O ATOM 0 H SER A 30 0.993 7.684 -4.237 1.00 0.00 H new ATOM 0 HA SER A 30 2.925 9.353 -3.099 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.018 9.205 -2.323 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.012 10.623 -2.340 1.00 0.00 H new ATOM 0 HG SER A 30 0.327 10.907 -4.331 1.00 0.00 H new ATOM 449 N ASP A 31 1.468 7.372 -0.899 1.00 0.00 N ATOM 450 CA ASP A 31 1.618 6.833 0.454 1.00 0.00 C ATOM 451 C ASP A 31 0.951 5.471 0.582 1.00 0.00 C ATOM 452 O ASP A 31 -0.031 5.180 -0.105 1.00 0.00 O ATOM 453 CB ASP A 31 1.033 7.786 1.500 1.00 0.00 C ATOM 454 CG ASP A 31 1.230 7.266 2.914 1.00 0.00 C ATOM 455 OD1 ASP A 31 2.391 7.012 3.302 1.00 0.00 O ATOM 456 OD2 ASP A 31 0.228 7.082 3.638 1.00 0.00 O ATOM 0 H ASP A 31 0.689 6.980 -1.427 1.00 0.00 H new ATOM 0 HA ASP A 31 2.687 6.722 0.636 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.505 8.764 1.404 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.031 7.925 1.309 1.00 0.00 H new ATOM 461 N GLY A 32 1.491 4.644 1.465 1.00 0.00 N ATOM 462 CA GLY A 32 0.949 3.322 1.683 1.00 0.00 C ATOM 463 C GLY A 32 0.341 3.161 3.059 1.00 0.00 C ATOM 464 O GLY A 32 0.877 3.664 4.048 1.00 0.00 O ATOM 0 H GLY A 32 2.303 4.870 2.039 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.190 3.116 0.928 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.739 2.583 1.551 1.00 0.00 H new ATOM 468 N HIS A 33 -0.769 2.446 3.125 1.00 0.00 N ATOM 469 CA HIS A 33 -1.450 2.199 4.386 1.00 0.00 C ATOM 470 C HIS A 33 -1.822 0.731 4.503 1.00 0.00 C ATOM 471 O HIS A 33 -2.419 0.153 3.601 1.00 0.00 O ATOM 472 CB HIS A 33 -2.705 3.071 4.531 1.00 0.00 C ATOM 473 CG HIS A 33 -3.696 2.932 3.409 1.00 0.00 C ATOM 474 ND1 HIS A 33 -3.504 3.472 2.154 1.00 0.00 N ATOM 475 CD2 HIS A 33 -4.885 2.284 3.357 1.00 0.00 C ATOM 476 CE1 HIS A 33 -4.527 3.161 1.383 1.00 0.00 C ATOM 477 NE2 HIS A 33 -5.379 2.443 2.088 1.00 0.00 N ATOM 0 H HIS A 33 -1.221 2.023 2.314 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.763 2.463 5.190 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.200 2.819 5.469 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.400 4.115 4.602 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.356 1.743 4.165 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.647 3.446 0.348 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -6.263 2.067 1.745 1.00 0.00 H new ATOM 485 N CYS A 34 -1.462 0.139 5.618 1.00 0.00 N ATOM 486 CA CYS A 34 -1.749 -1.264 5.866 1.00 0.00 C ATOM 487 C CYS A 34 -3.219 -1.466 6.202 1.00 0.00 C ATOM 488 O CYS A 34 -3.824 -0.639 6.884 1.00 0.00 O ATOM 489 CB CYS A 34 -0.874 -1.774 7.006 1.00 0.00 C ATOM 490 SG CYS A 34 0.907 -1.546 6.714 1.00 0.00 S ATOM 0 H CYS A 34 -0.966 0.607 6.376 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.528 -1.829 4.961 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.152 -1.258 7.925 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.076 -2.834 7.162 1.00 0.00 H new ATOM 495 N SER A 35 -3.792 -2.562 5.720 1.00 0.00 N ATOM 496 CA SER A 35 -5.189 -2.856 5.987 1.00 0.00 C ATOM 497 C SER A 35 -5.359 -3.447 7.387 1.00 0.00 C ATOM 498 O SER A 35 -4.517 -3.245 8.264 1.00 0.00 O ATOM 499 CB SER A 35 -5.755 -3.805 4.929 1.00 0.00 C ATOM 500 OG SER A 35 -4.850 -4.854 4.642 1.00 0.00 O ATOM 0 H SER A 35 -3.313 -3.256 5.146 1.00 0.00 H new ATOM 0 HA SER A 35 -5.748 -1.921 5.940 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.699 -4.222 5.279 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.971 -3.249 4.017 1.00 0.00 H new ATOM 0 HG SER A 35 -5.318 -5.713 4.693 1.00 0.00 H new ATOM 506 N LYS A 36 -6.443 -4.178 7.596 1.00 0.00 N ATOM 507 CA LYS A 36 -6.704 -4.784 8.895 1.00 0.00 C ATOM 508 C LYS A 36 -7.014 -6.274 8.776 1.00 0.00 C ATOM 509 O LYS A 36 -6.485 -7.077 9.535 1.00 0.00 O ATOM 510 CB LYS A 36 -7.863 -4.059 9.589 1.00 0.00 C ATOM 511 CG LYS A 36 -8.167 -4.585 10.984 1.00 0.00 C ATOM 512 CD LYS A 36 -9.269 -3.784 11.660 1.00 0.00 C ATOM 513 CE LYS A 36 -8.847 -2.342 11.904 1.00 0.00 C ATOM 514 NZ LYS A 36 -9.914 -1.559 12.587 1.00 0.00 N ATOM 0 H LYS A 36 -7.153 -4.366 6.888 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.799 -4.683 9.495 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.628 -2.997 9.654 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.758 -4.150 8.973 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.464 -5.632 10.921 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.263 -4.546 11.592 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.165 -3.801 11.039 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.530 -4.253 12.609 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.941 -2.326 12.510 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.602 -1.869 10.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.587 -0.583 12.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.771 -1.552 11.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.130 -1.995 13.506 1.00 0.00 H new ATOM 528 N ILE A 37 -7.887 -6.632 7.837 1.00 0.00 N ATOM 529 CA ILE A 37 -8.281 -8.029 7.647 1.00 0.00 C ATOM 530 C ILE A 37 -7.087 -8.909 7.274 1.00 0.00 C ATOM 531 O ILE A 37 -6.681 -9.773 8.043 1.00 0.00 O ATOM 532 CB ILE A 37 -9.370 -8.158 6.561 1.00 0.00 C ATOM 533 CG1 ILE A 37 -10.568 -7.268 6.904 1.00 0.00 C ATOM 534 CG2 ILE A 37 -9.808 -9.611 6.416 1.00 0.00 C ATOM 535 CD1 ILE A 37 -11.641 -7.251 5.836 1.00 0.00 C ATOM 0 H ILE A 37 -8.335 -5.977 7.196 1.00 0.00 H new ATOM 0 HA ILE A 37 -8.682 -8.373 8.600 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.954 -7.828 5.609 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.007 -7.610 7.841 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.217 -6.250 7.070 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.576 -9.684 5.646 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -8.951 -10.223 6.133 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.210 -9.966 7.365 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -12.457 -6.600 6.150 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.219 -6.880 4.902 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -12.021 -8.262 5.686 1.00 0.00 H new ATOM 547 N LEU A 38 -6.527 -8.684 6.092 1.00 0.00 N ATOM 548 CA LEU A 38 -5.380 -9.466 5.643 1.00 0.00 C ATOM 549 C LEU A 38 -4.089 -8.766 6.047 1.00 0.00 C ATOM 550 O LEU A 38 -3.002 -9.337 5.976 1.00 0.00 O ATOM 551 CB LEU A 38 -5.428 -9.674 4.126 1.00 0.00 C ATOM 552 CG LEU A 38 -4.406 -10.674 3.575 1.00 0.00 C ATOM 553 CD1 LEU A 38 -4.601 -12.046 4.205 1.00 0.00 C ATOM 554 CD2 LEU A 38 -4.511 -10.768 2.061 1.00 0.00 C ATOM 0 H LEU A 38 -6.844 -7.974 5.432 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.414 -10.446 6.119 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.428 -10.012 3.853 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -5.272 -8.712 3.638 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.409 -10.316 3.831 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.865 -12.740 3.800 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.474 -11.972 5.285 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.604 -12.409 3.982 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -3.777 -11.483 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -5.512 -11.099 1.786 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -4.319 -9.789 1.621 1.00 0.00 H new ATOM 566 N ARG A 39 -4.238 -7.513 6.467 1.00 0.00 N ATOM 567 CA ARG A 39 -3.120 -6.681 6.897 1.00 0.00 C ATOM 568 C ARG A 39 -2.116 -6.478 5.756 1.00 0.00 C ATOM 569 O ARG A 39 -0.916 -6.334 5.980 1.00 0.00 O ATOM 570 CB ARG A 39 -2.436 -7.291 8.126 1.00 0.00 C ATOM 571 CG ARG A 39 -1.597 -6.302 8.917 1.00 0.00 C ATOM 572 CD ARG A 39 -2.465 -5.292 9.652 1.00 0.00 C ATOM 573 NE ARG A 39 -1.668 -4.265 10.331 1.00 0.00 N ATOM 574 CZ ARG A 39 -0.833 -4.504 11.350 1.00 0.00 C ATOM 575 NH1 ARG A 39 -0.743 -5.724 11.873 1.00 0.00 N ATOM 576 NH2 ARG A 39 -0.103 -3.513 11.858 1.00 0.00 N ATOM 0 H ARG A 39 -5.143 -7.044 6.519 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.511 -5.702 7.175 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.198 -7.713 8.782 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.800 -8.116 7.804 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.978 -6.841 9.635 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.920 -5.778 8.243 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.142 -4.814 8.944 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.084 -5.812 10.384 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.756 -3.303 10.005 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.312 -6.483 11.498 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.105 -5.900 12.649 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.180 -2.572 11.471 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.533 -3.694 12.634 1.00 0.00 H new ATOM 590 N ARG A 40 -2.625 -6.435 4.531 1.00 0.00 N ATOM 591 CA ARG A 40 -1.784 -6.211 3.362 1.00 0.00 C ATOM 592 C ARG A 40 -1.541 -4.719 3.180 1.00 0.00 C ATOM 593 O ARG A 40 -2.238 -3.894 3.776 1.00 0.00 O ATOM 594 CB ARG A 40 -2.396 -6.823 2.097 1.00 0.00 C ATOM 595 CG ARG A 40 -3.913 -6.845 2.088 1.00 0.00 C ATOM 596 CD ARG A 40 -4.450 -7.414 0.778 1.00 0.00 C ATOM 597 NE ARG A 40 -5.878 -7.740 0.852 1.00 0.00 N ATOM 598 CZ ARG A 40 -6.863 -6.836 0.855 1.00 0.00 C ATOM 599 NH1 ARG A 40 -6.602 -5.550 0.657 1.00 0.00 N ATOM 600 NH2 ARG A 40 -8.123 -7.231 1.005 1.00 0.00 N ATOM 0 H ARG A 40 -3.616 -6.552 4.321 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.829 -6.710 3.529 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.047 -6.262 1.230 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.028 -7.843 1.986 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.275 -7.444 2.923 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.295 -5.834 2.232 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.286 -6.692 -0.022 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.889 -8.311 0.518 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.138 -8.725 0.905 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -5.642 -5.243 0.500 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.361 -4.869 0.661 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.337 -8.222 1.118 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.876 -6.543 1.008 1.00 0.00 H new ATOM 614 N CYS A 41 -0.539 -4.382 2.389 1.00 0.00 N ATOM 615 CA CYS A 41 -0.176 -2.992 2.153 1.00 0.00 C ATOM 616 C CYS A 41 -0.998 -2.353 1.032 1.00 0.00 C ATOM 617 O CYS A 41 -0.775 -2.633 -0.147 1.00 0.00 O ATOM 618 CB CYS A 41 1.313 -2.915 1.815 1.00 0.00 C ATOM 619 SG CYS A 41 1.917 -1.246 1.420 1.00 0.00 S ATOM 0 H CYS A 41 0.044 -5.057 1.894 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.391 -2.432 3.063 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.884 -3.303 2.659 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.513 -3.569 0.967 1.00 0.00 H new ATOM 624 N LEU A 42 -1.923 -1.468 1.406 1.00 0.00 N ATOM 625 CA LEU A 42 -2.741 -0.757 0.429 1.00 0.00 C ATOM 626 C LEU A 42 -2.041 0.537 0.035 1.00 0.00 C ATOM 627 O LEU A 42 -1.789 1.391 0.884 1.00 0.00 O ATOM 628 CB LEU A 42 -4.131 -0.426 0.999 1.00 0.00 C ATOM 629 CG LEU A 42 -5.141 -1.576 1.036 1.00 0.00 C ATOM 630 CD1 LEU A 42 -4.702 -2.645 2.017 1.00 0.00 C ATOM 631 CD2 LEU A 42 -6.523 -1.059 1.404 1.00 0.00 C ATOM 0 H LEU A 42 -2.122 -1.228 2.377 1.00 0.00 H new ATOM 0 HA LEU A 42 -2.871 -1.400 -0.441 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.004 -0.050 2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.558 0.385 0.410 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.188 -2.020 0.041 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.434 -3.452 2.027 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.731 -3.039 1.715 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.624 -2.213 3.015 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.228 -1.890 1.426 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.486 -0.589 2.387 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.847 -0.327 0.664 1.00 0.00 H new ATOM 643 N CYS A 43 -1.728 0.689 -1.235 1.00 0.00 N ATOM 644 CA CYS A 43 -1.056 1.888 -1.700 1.00 0.00 C ATOM 645 C CYS A 43 -2.051 2.885 -2.258 1.00 0.00 C ATOM 646 O CYS A 43 -2.963 2.520 -2.999 1.00 0.00 O ATOM 647 CB CYS A 43 -0.014 1.543 -2.761 1.00 0.00 C ATOM 648 SG CYS A 43 1.275 0.404 -2.179 1.00 0.00 S ATOM 0 H CYS A 43 -1.926 0.002 -1.962 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.553 2.341 -0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.517 1.099 -3.620 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.457 2.463 -3.107 1.00 0.00 H new ATOM 653 N THR A 44 -1.865 4.142 -1.908 1.00 0.00 N ATOM 654 CA THR A 44 -2.731 5.198 -2.382 1.00 0.00 C ATOM 655 C THR A 44 -1.924 6.262 -3.101 1.00 0.00 C ATOM 656 O THR A 44 -0.844 6.651 -2.651 1.00 0.00 O ATOM 657 CB THR A 44 -3.511 5.855 -1.238 1.00 0.00 C ATOM 658 OG1 THR A 44 -2.867 5.580 0.017 1.00 0.00 O ATOM 659 CG2 THR A 44 -4.948 5.363 -1.205 1.00 0.00 C ATOM 0 H THR A 44 -1.115 4.457 -1.292 1.00 0.00 H new ATOM 0 HA THR A 44 -3.443 4.741 -3.069 1.00 0.00 H new ATOM 0 HB THR A 44 -3.524 6.932 -1.407 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.895 5.616 -0.100 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.479 5.845 -0.384 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.438 5.608 -2.147 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.959 4.283 -1.060 1.00 0.00 H new ATOM 667 N LYS A 45 -2.457 6.726 -4.211 1.00 0.00 N ATOM 668 CA LYS A 45 -1.808 7.754 -5.003 1.00 0.00 C ATOM 669 C LYS A 45 -2.810 8.389 -5.947 1.00 0.00 C ATOM 670 O LYS A 45 -3.882 7.836 -6.189 1.00 0.00 O ATOM 671 CB LYS A 45 -0.635 7.185 -5.809 1.00 0.00 C ATOM 672 CG LYS A 45 -1.041 6.547 -7.128 1.00 0.00 C ATOM 673 CD LYS A 45 0.174 6.145 -7.943 1.00 0.00 C ATOM 674 CE LYS A 45 -0.203 5.817 -9.376 1.00 0.00 C ATOM 675 NZ LYS A 45 -0.742 7.006 -10.094 1.00 0.00 N ATOM 0 H LYS A 45 -3.348 6.405 -4.590 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.418 8.506 -4.317 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.077 7.986 -6.009 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.117 6.442 -5.202 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -1.659 5.670 -6.935 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.650 7.246 -7.700 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.904 6.954 -7.934 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.652 5.279 -7.484 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.672 5.440 -9.905 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -0.947 5.021 -9.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.386 6.693 -10.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.260 7.610 -9.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.043 7.545 -10.511 1.00 0.00 H new ATOM 689 N GLU A 46 -2.452 9.533 -6.484 1.00 0.00 N ATOM 690 CA GLU A 46 -3.307 10.236 -7.416 1.00 0.00 C ATOM 691 C GLU A 46 -3.187 9.641 -8.822 1.00 0.00 C ATOM 692 O GLU A 46 -2.079 9.351 -9.297 1.00 0.00 O ATOM 693 CB GLU A 46 -2.934 11.719 -7.421 1.00 0.00 C ATOM 694 CG GLU A 46 -1.438 11.958 -7.556 1.00 0.00 C ATOM 695 CD GLU A 46 -0.942 13.070 -6.656 1.00 0.00 C ATOM 696 OE1 GLU A 46 -1.335 14.234 -6.875 1.00 0.00 O ATOM 697 OE2 GLU A 46 -0.169 12.767 -5.719 1.00 0.00 O ATOM 0 H GLU A 46 -1.567 10.001 -6.290 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.345 10.128 -7.101 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.451 12.215 -8.243 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.288 12.179 -6.498 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -0.904 11.038 -7.318 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -1.205 12.203 -8.592 1.00 0.00 H new ATOM 704 N CYS A 47 -4.324 9.470 -9.480 1.00 0.00 N ATOM 705 CA CYS A 47 -4.371 8.941 -10.838 1.00 0.00 C ATOM 706 C CYS A 47 -5.793 9.045 -11.368 1.00 0.00 C ATOM 707 O CYS A 47 -6.012 8.738 -12.553 1.00 0.00 O ATOM 708 CB CYS A 47 -3.847 7.495 -10.927 1.00 0.00 C ATOM 709 SG CYS A 47 -5.076 6.162 -10.718 1.00 0.00 S ATOM 710 OXT CYS A 47 -6.676 9.463 -10.580 1.00 0.00 O ATOM 0 H CYS A 47 -5.240 9.693 -9.090 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.706 9.541 -11.459 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -3.367 7.366 -11.897 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -3.074 7.366 -10.170 1.00 0.00 H new