USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN :FLIP amide:sc= -0.0574 F(o=-0.64,f=-0.057) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.45 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.00288 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc=-0.00977 USER MOD Single : A 42 MET CE :methyl -120:sc= 0 (180deg=-0.0421) USER MOD Single : A 46 SER OG : rot -19:sc= 0.306 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.318 -10.213 -16.267 1.00 0.00 N ATOM 2 CA GLU A 1 -2.657 -11.608 -16.667 1.00 0.00 C ATOM 3 C GLU A 1 -4.121 -11.895 -16.329 1.00 0.00 C ATOM 4 O GLU A 1 -4.628 -11.468 -15.311 1.00 0.00 O ATOM 5 CB GLU A 1 -1.759 -12.588 -15.909 1.00 0.00 C ATOM 6 CG GLU A 1 -1.323 -13.712 -16.852 1.00 0.00 C ATOM 7 CD GLU A 1 -0.643 -14.819 -16.045 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.958 -14.950 -14.874 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.184 -15.516 -16.611 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.323 -10.018 -16.497 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.929 -9.546 -16.781 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.466 -10.100 -15.244 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.502 -11.726 -17.739 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.885 -12.068 -15.516 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -2.294 -13.002 -15.055 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.187 -14.112 -17.382 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.638 -13.324 -17.606 1.00 0.00 H new ATOM 18 N ASP A 2 -4.806 -12.617 -17.175 1.00 0.00 N ATOM 19 CA ASP A 2 -6.236 -12.929 -16.901 1.00 0.00 C ATOM 20 C ASP A 2 -6.354 -14.356 -16.363 1.00 0.00 C ATOM 21 O ASP A 2 -5.419 -15.128 -16.413 1.00 0.00 O ATOM 22 CB ASP A 2 -7.043 -12.806 -18.196 1.00 0.00 C ATOM 23 CG ASP A 2 -8.446 -12.287 -17.873 1.00 0.00 C ATOM 24 OD1 ASP A 2 -8.548 -11.370 -17.074 1.00 0.00 O ATOM 25 OD2 ASP A 2 -9.395 -12.815 -18.430 1.00 0.00 O ATOM 0 H ASP A 2 -4.436 -13.004 -18.043 1.00 0.00 H new ATOM 0 HA ASP A 2 -6.624 -12.228 -16.162 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -6.542 -12.127 -18.887 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -7.107 -13.775 -18.691 1.00 0.00 H new ATOM 30 N ASN A 3 -7.499 -14.712 -15.848 1.00 0.00 N ATOM 31 CA ASN A 3 -7.678 -16.089 -15.307 1.00 0.00 C ATOM 32 C ASN A 3 -6.695 -16.317 -14.156 1.00 0.00 C ATOM 33 O ASN A 3 -6.082 -15.395 -13.658 1.00 0.00 O ATOM 34 CB ASN A 3 -7.417 -17.109 -16.415 1.00 0.00 C ATOM 35 CG ASN A 3 -8.584 -17.098 -17.404 1.00 0.00 C ATOM 36 OD1 ASN A 3 -9.808 -17.082 -16.951 1.00 0.00 O flip ATOM 37 ND2 ASN A 3 -8.380 -17.103 -18.603 1.00 0.00 N flip ATOM 0 H ASN A 3 -8.318 -14.109 -15.779 1.00 0.00 H new ATOM 0 HA ASN A 3 -8.698 -16.207 -14.940 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.487 -16.871 -16.931 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -7.299 -18.104 -15.987 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.424 -17.115 -18.958 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -9.165 -17.095 -19.254 1.00 0.00 H new ATOM 44 N CYS A 4 -6.542 -17.542 -13.730 1.00 0.00 N ATOM 45 CA CYS A 4 -5.600 -17.831 -12.613 1.00 0.00 C ATOM 46 C CYS A 4 -5.428 -19.349 -12.480 1.00 0.00 C ATOM 47 O CYS A 4 -5.751 -20.095 -13.383 1.00 0.00 O ATOM 48 CB CYS A 4 -6.169 -17.251 -11.316 1.00 0.00 C ATOM 49 SG CYS A 4 -7.952 -17.551 -11.254 1.00 0.00 S ATOM 0 H CYS A 4 -7.029 -18.355 -14.108 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.629 -17.377 -12.813 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.682 -17.709 -10.455 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.967 -16.181 -11.264 1.00 0.00 H new ATOM 54 N ILE A 5 -4.927 -19.817 -11.367 1.00 0.00 N ATOM 55 CA ILE A 5 -4.744 -21.288 -11.199 1.00 0.00 C ATOM 56 C ILE A 5 -6.087 -21.932 -10.850 1.00 0.00 C ATOM 57 O ILE A 5 -6.399 -22.160 -9.697 1.00 0.00 O ATOM 58 CB ILE A 5 -3.746 -21.554 -10.067 1.00 0.00 C ATOM 59 CG1 ILE A 5 -2.418 -20.859 -10.372 1.00 0.00 C ATOM 60 CG2 ILE A 5 -3.511 -23.062 -9.944 1.00 0.00 C ATOM 61 CD1 ILE A 5 -1.401 -21.205 -9.283 1.00 0.00 C ATOM 0 H ILE A 5 -4.638 -19.248 -10.571 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.364 -21.714 -12.128 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.150 -21.165 -9.132 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -2.045 -21.175 -11.346 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.563 -19.780 -10.420 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.801 -23.255 -9.140 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.455 -23.560 -9.723 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.109 -23.445 -10.882 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.454 -20.710 -9.499 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.774 -20.868 -8.316 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.249 -22.284 -9.257 1.00 0.00 H new ATOM 73 N ALA A 6 -6.887 -22.228 -11.839 1.00 0.00 N ATOM 74 CA ALA A 6 -8.210 -22.858 -11.568 1.00 0.00 C ATOM 75 C ALA A 6 -8.047 -24.377 -11.490 1.00 0.00 C ATOM 76 O ALA A 6 -8.980 -25.095 -11.188 1.00 0.00 O ATOM 77 CB ALA A 6 -9.182 -22.508 -12.696 1.00 0.00 C ATOM 0 H ALA A 6 -6.681 -22.060 -12.824 1.00 0.00 H new ATOM 0 HA ALA A 6 -8.601 -22.486 -10.621 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.150 -22.969 -12.498 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.300 -21.426 -12.752 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.790 -22.880 -13.643 1.00 0.00 H new ATOM 83 N GLU A 7 -6.871 -24.874 -11.760 1.00 0.00 N ATOM 84 CA GLU A 7 -6.654 -26.345 -11.700 1.00 0.00 C ATOM 85 C GLU A 7 -6.741 -26.813 -10.245 1.00 0.00 C ATOM 86 O GLU A 7 -6.740 -26.019 -9.327 1.00 0.00 O ATOM 87 CB GLU A 7 -5.270 -26.673 -12.261 1.00 0.00 C ATOM 88 CG GLU A 7 -5.356 -26.814 -13.782 1.00 0.00 C ATOM 89 CD GLU A 7 -6.406 -27.868 -14.140 1.00 0.00 C ATOM 90 OE1 GLU A 7 -6.211 -29.016 -13.776 1.00 0.00 O ATOM 91 OE2 GLU A 7 -7.386 -27.509 -14.770 1.00 0.00 O ATOM 0 H GLU A 7 -6.052 -24.324 -12.019 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.417 -26.853 -12.290 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.563 -25.886 -11.998 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.897 -27.597 -11.820 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.619 -25.857 -14.232 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.385 -27.101 -14.186 1.00 0.00 H new ATOM 98 N ASP A 8 -6.818 -28.098 -10.028 1.00 0.00 N ATOM 99 CA ASP A 8 -6.905 -28.611 -8.632 1.00 0.00 C ATOM 100 C ASP A 8 -5.497 -28.822 -8.069 1.00 0.00 C ATOM 101 O ASP A 8 -4.664 -29.467 -8.675 1.00 0.00 O ATOM 102 CB ASP A 8 -7.665 -29.941 -8.618 1.00 0.00 C ATOM 103 CG ASP A 8 -6.921 -30.968 -9.475 1.00 0.00 C ATOM 104 OD1 ASP A 8 -6.031 -30.569 -10.207 1.00 0.00 O ATOM 105 OD2 ASP A 8 -7.257 -32.138 -9.386 1.00 0.00 O ATOM 0 H ASP A 8 -6.824 -28.813 -10.756 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.435 -27.884 -8.016 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.760 -30.306 -7.595 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.676 -29.798 -9.000 1.00 0.00 H new ATOM 110 N TYR A 9 -5.227 -28.280 -6.914 1.00 0.00 N ATOM 111 CA TYR A 9 -3.876 -28.444 -6.306 1.00 0.00 C ATOM 112 C TYR A 9 -2.804 -27.964 -7.285 1.00 0.00 C ATOM 113 O TYR A 9 -1.653 -28.342 -7.191 1.00 0.00 O ATOM 114 CB TYR A 9 -3.642 -29.919 -5.974 1.00 0.00 C ATOM 115 CG TYR A 9 -4.694 -30.380 -4.965 1.00 0.00 C ATOM 116 CD1 TYR A 9 -6.007 -30.542 -5.353 1.00 0.00 C ATOM 117 CD2 TYR A 9 -4.346 -30.631 -3.654 1.00 0.00 C ATOM 118 CE1 TYR A 9 -6.960 -30.949 -4.444 1.00 0.00 C ATOM 119 CE2 TYR A 9 -5.299 -31.038 -2.743 1.00 0.00 C ATOM 120 CZ TYR A 9 -6.614 -31.200 -3.131 1.00 0.00 C ATOM 121 OH TYR A 9 -7.569 -31.605 -2.219 1.00 0.00 O ATOM 0 H TYR A 9 -5.885 -27.729 -6.363 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.819 -27.851 -5.393 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.701 -30.522 -6.880 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.642 -30.058 -5.564 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -6.291 -30.349 -6.377 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.320 -30.508 -3.338 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -7.985 -31.072 -4.761 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.014 -31.231 -1.719 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.150 -31.737 -1.343 1.00 0.00 H new ATOM 131 N GLY A 10 -3.169 -27.138 -8.225 1.00 0.00 N ATOM 132 CA GLY A 10 -2.161 -26.641 -9.202 1.00 0.00 C ATOM 133 C GLY A 10 -0.977 -26.044 -8.438 1.00 0.00 C ATOM 134 O GLY A 10 -1.152 -25.320 -7.479 1.00 0.00 O ATOM 0 H GLY A 10 -4.117 -26.787 -8.359 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.823 -27.456 -9.842 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.607 -25.889 -9.853 1.00 0.00 H new ATOM 138 N LYS A 11 0.224 -26.346 -8.853 1.00 0.00 N ATOM 139 CA LYS A 11 1.417 -25.794 -8.148 1.00 0.00 C ATOM 140 C LYS A 11 1.177 -24.319 -7.819 1.00 0.00 C ATOM 141 O LYS A 11 1.114 -23.480 -8.696 1.00 0.00 O ATOM 142 CB LYS A 11 2.647 -25.922 -9.048 1.00 0.00 C ATOM 143 CG LYS A 11 3.800 -25.105 -8.462 1.00 0.00 C ATOM 144 CD LYS A 11 4.969 -25.090 -9.449 1.00 0.00 C ATOM 145 CE LYS A 11 5.879 -26.293 -9.184 1.00 0.00 C ATOM 146 NZ LYS A 11 6.911 -26.380 -10.254 1.00 0.00 N ATOM 0 H LYS A 11 0.430 -26.950 -9.648 1.00 0.00 H new ATOM 0 HA LYS A 11 1.583 -26.350 -7.225 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.938 -26.969 -9.136 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.413 -25.570 -10.053 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.470 -24.086 -8.257 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.118 -25.535 -7.512 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.595 -25.122 -10.472 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.534 -24.164 -9.345 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.357 -26.193 -8.210 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.290 -27.209 -9.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.529 -27.197 -10.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.445 -26.494 -11.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.480 -25.510 -10.259 1.00 0.00 H new ATOM 160 N CYS A 12 1.040 -23.996 -6.561 1.00 0.00 N ATOM 161 CA CYS A 12 0.803 -22.575 -6.182 1.00 0.00 C ATOM 162 C CYS A 12 2.135 -21.907 -5.854 1.00 0.00 C ATOM 163 O CYS A 12 3.194 -22.437 -6.124 1.00 0.00 O ATOM 164 CB CYS A 12 -0.122 -22.510 -4.961 1.00 0.00 C ATOM 165 SG CYS A 12 0.772 -23.039 -3.475 1.00 0.00 S ATOM 0 H CYS A 12 1.082 -24.653 -5.782 1.00 0.00 H new ATOM 0 HA CYS A 12 0.331 -22.054 -7.015 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.493 -21.494 -4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.991 -23.149 -5.119 1.00 0.00 H new ATOM 170 N THR A 13 2.087 -20.746 -5.269 1.00 0.00 N ATOM 171 CA THR A 13 3.351 -20.036 -4.921 1.00 0.00 C ATOM 172 C THR A 13 3.080 -19.017 -3.811 1.00 0.00 C ATOM 173 O THR A 13 1.969 -18.564 -3.629 1.00 0.00 O ATOM 174 CB THR A 13 3.884 -19.315 -6.161 1.00 0.00 C ATOM 175 OG1 THR A 13 3.251 -19.842 -7.320 1.00 0.00 O ATOM 176 CG2 THR A 13 5.395 -19.522 -6.266 1.00 0.00 C ATOM 0 H THR A 13 1.229 -20.256 -5.016 1.00 0.00 H new ATOM 0 HA THR A 13 4.090 -20.758 -4.573 1.00 0.00 H new ATOM 0 HB THR A 13 3.671 -18.249 -6.081 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.589 -19.381 -8.116 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.772 -19.008 -7.150 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.880 -19.119 -5.377 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.612 -20.587 -6.346 1.00 0.00 H new ATOM 184 N TRP A 14 4.091 -18.653 -3.068 1.00 0.00 N ATOM 185 CA TRP A 14 3.893 -17.663 -1.972 1.00 0.00 C ATOM 186 C TRP A 14 4.333 -16.279 -2.452 1.00 0.00 C ATOM 187 O TRP A 14 5.113 -15.607 -1.807 1.00 0.00 O ATOM 188 CB TRP A 14 4.731 -18.071 -0.757 1.00 0.00 C ATOM 189 CG TRP A 14 3.816 -18.653 0.324 1.00 0.00 C ATOM 190 CD1 TRP A 14 3.125 -19.800 0.213 1.00 0.00 C ATOM 191 CD2 TRP A 14 3.589 -18.098 1.512 1.00 0.00 C ATOM 192 NE1 TRP A 14 2.484 -19.894 1.380 1.00 0.00 N ATOM 193 CE2 TRP A 14 2.716 -18.878 2.248 1.00 0.00 C ATOM 194 CE3 TRP A 14 4.087 -16.929 2.049 1.00 0.00 C ATOM 195 CZ2 TRP A 14 2.342 -18.485 3.517 1.00 0.00 C ATOM 196 CZ3 TRP A 14 3.713 -16.537 3.319 1.00 0.00 C ATOM 197 CH2 TRP A 14 2.841 -17.315 4.053 1.00 0.00 C ATOM 0 H TRP A 14 5.045 -18.999 -3.173 1.00 0.00 H new ATOM 0 HA TRP A 14 2.840 -17.635 -1.693 1.00 0.00 H new ATOM 0 HB2 TRP A 14 5.480 -18.807 -1.049 1.00 0.00 H new ATOM 0 HB3 TRP A 14 5.269 -17.207 -0.366 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.095 -20.484 -0.622 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.865 -20.673 1.603 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.770 -16.320 1.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.659 -19.093 4.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.103 -15.621 3.738 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.549 -17.008 5.047 1.00 0.00 H new ATOM 208 N GLY A 15 3.838 -15.848 -3.579 1.00 0.00 N ATOM 209 CA GLY A 15 4.228 -14.507 -4.099 1.00 0.00 C ATOM 210 C GLY A 15 4.212 -14.530 -5.630 1.00 0.00 C ATOM 211 O GLY A 15 5.068 -13.960 -6.277 1.00 0.00 O ATOM 0 H GLY A 15 3.181 -16.366 -4.162 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.540 -13.747 -3.729 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.222 -14.240 -3.739 1.00 0.00 H new ATOM 215 N GLY A 16 3.245 -15.186 -6.212 1.00 0.00 N ATOM 216 CA GLY A 16 3.174 -15.246 -7.700 1.00 0.00 C ATOM 217 C GLY A 16 1.710 -15.295 -8.138 1.00 0.00 C ATOM 218 O GLY A 16 0.864 -14.621 -7.584 1.00 0.00 O ATOM 0 H GLY A 16 2.501 -15.683 -5.722 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.666 -14.375 -8.134 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.704 -16.126 -8.065 1.00 0.00 H new ATOM 222 N THR A 17 1.402 -16.089 -9.127 1.00 0.00 N ATOM 223 CA THR A 17 -0.009 -16.179 -9.597 1.00 0.00 C ATOM 224 C THR A 17 -0.852 -16.885 -8.534 1.00 0.00 C ATOM 225 O THR A 17 -1.064 -18.081 -8.588 1.00 0.00 O ATOM 226 CB THR A 17 -0.064 -16.975 -10.903 1.00 0.00 C ATOM 227 OG1 THR A 17 0.809 -16.380 -11.852 1.00 0.00 O ATOM 228 CG2 THR A 17 -1.493 -16.970 -11.448 1.00 0.00 C ATOM 0 H THR A 17 2.066 -16.679 -9.629 1.00 0.00 H new ATOM 0 HA THR A 17 -0.401 -15.176 -9.768 1.00 0.00 H new ATOM 0 HB THR A 17 0.246 -18.003 -10.716 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.778 -16.888 -12.689 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.530 -17.537 -12.378 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.162 -17.426 -10.718 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.807 -15.943 -11.637 1.00 0.00 H new ATOM 236 N LYS A 18 -1.334 -16.156 -7.565 1.00 0.00 N ATOM 237 CA LYS A 18 -2.162 -16.786 -6.500 1.00 0.00 C ATOM 238 C LYS A 18 -3.226 -17.674 -7.146 1.00 0.00 C ATOM 239 O LYS A 18 -3.462 -17.615 -8.336 1.00 0.00 O ATOM 240 CB LYS A 18 -2.829 -15.694 -5.658 1.00 0.00 C ATOM 241 CG LYS A 18 -3.995 -16.279 -4.855 1.00 0.00 C ATOM 242 CD LYS A 18 -4.594 -15.190 -3.962 1.00 0.00 C ATOM 243 CE LYS A 18 -3.475 -14.474 -3.205 1.00 0.00 C ATOM 244 NZ LYS A 18 -4.011 -13.925 -1.928 1.00 0.00 N ATOM 0 H LYS A 18 -1.190 -15.151 -7.465 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.530 -17.396 -5.854 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.099 -15.250 -4.981 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.189 -14.895 -6.306 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.756 -16.670 -5.530 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.649 -17.114 -4.246 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.152 -14.476 -4.567 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.299 -15.631 -3.257 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.658 -15.167 -3.001 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.065 -13.669 -3.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.250 -13.438 -1.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.776 -13.251 -2.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.382 -14.702 -1.345 1.00 0.00 H new ATOM 258 N CYS A 19 -3.867 -18.495 -6.366 1.00 0.00 N ATOM 259 CA CYS A 19 -4.917 -19.390 -6.928 1.00 0.00 C ATOM 260 C CYS A 19 -6.107 -18.553 -7.403 1.00 0.00 C ATOM 261 O CYS A 19 -5.984 -17.373 -7.665 1.00 0.00 O ATOM 262 CB CYS A 19 -5.379 -20.376 -5.855 1.00 0.00 C ATOM 263 SG CYS A 19 -5.092 -22.069 -6.430 1.00 0.00 S ATOM 0 H CYS A 19 -3.710 -18.586 -5.362 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.505 -19.942 -7.773 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.838 -20.199 -4.926 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.437 -20.228 -5.641 1.00 0.00 H new ATOM 268 N CYS A 20 -7.259 -19.157 -7.519 1.00 0.00 N ATOM 269 CA CYS A 20 -8.456 -18.398 -7.977 1.00 0.00 C ATOM 270 C CYS A 20 -9.398 -18.150 -6.796 1.00 0.00 C ATOM 271 O CYS A 20 -9.570 -18.994 -5.940 1.00 0.00 O ATOM 272 CB CYS A 20 -9.190 -19.206 -9.048 1.00 0.00 C ATOM 273 SG CYS A 20 -8.115 -19.413 -10.489 1.00 0.00 S ATOM 0 H CYS A 20 -7.422 -20.143 -7.316 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.137 -17.441 -8.391 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.476 -20.180 -8.651 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.109 -18.697 -9.337 1.00 0.00 H new ATOM 278 N ARG A 21 -10.001 -16.991 -6.747 1.00 0.00 N ATOM 279 CA ARG A 21 -10.937 -16.666 -5.630 1.00 0.00 C ATOM 280 C ARG A 21 -10.154 -16.453 -4.330 1.00 0.00 C ATOM 281 O ARG A 21 -10.725 -16.187 -3.291 1.00 0.00 O ATOM 282 CB ARG A 21 -11.942 -17.807 -5.444 1.00 0.00 C ATOM 283 CG ARG A 21 -12.606 -18.120 -6.787 1.00 0.00 C ATOM 284 CD ARG A 21 -12.466 -19.612 -7.092 1.00 0.00 C ATOM 285 NE ARG A 21 -13.575 -20.040 -7.991 1.00 0.00 N ATOM 286 CZ ARG A 21 -13.314 -20.751 -9.054 1.00 0.00 C ATOM 287 NH1 ARG A 21 -12.224 -20.528 -9.738 1.00 0.00 N ATOM 288 NH2 ARG A 21 -14.142 -21.685 -9.433 1.00 0.00 N ATOM 0 H ARG A 21 -9.884 -16.250 -7.438 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.473 -15.750 -5.877 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -11.437 -18.693 -5.060 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -12.696 -17.526 -4.709 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -13.659 -17.842 -6.757 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.143 -17.531 -7.579 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.504 -19.809 -7.564 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.491 -20.187 -6.167 1.00 0.00 H new ATOM 0 HE ARG A 21 -14.537 -19.778 -7.776 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.576 -19.798 -9.442 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.020 -21.084 -10.569 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -14.993 -21.860 -8.899 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.938 -22.241 -10.264 1.00 0.00 H new ATOM 302 N GLY A 22 -8.854 -16.565 -4.373 1.00 0.00 N ATOM 303 CA GLY A 22 -8.053 -16.365 -3.133 1.00 0.00 C ATOM 304 C GLY A 22 -7.841 -17.704 -2.421 1.00 0.00 C ATOM 305 O GLY A 22 -8.757 -18.275 -1.863 1.00 0.00 O ATOM 0 H GLY A 22 -8.314 -16.785 -5.210 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.089 -15.920 -3.381 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.564 -15.668 -2.469 1.00 0.00 H new ATOM 309 N ARG A 23 -6.638 -18.210 -2.441 1.00 0.00 N ATOM 310 CA ARG A 23 -6.361 -19.511 -1.765 1.00 0.00 C ATOM 311 C ARG A 23 -4.901 -19.535 -1.289 1.00 0.00 C ATOM 312 O ARG A 23 -4.021 -19.072 -1.986 1.00 0.00 O ATOM 313 CB ARG A 23 -6.600 -20.662 -2.746 1.00 0.00 C ATOM 314 CG ARG A 23 -8.047 -21.145 -2.621 1.00 0.00 C ATOM 315 CD ARG A 23 -8.830 -20.739 -3.871 1.00 0.00 C ATOM 316 NE ARG A 23 -9.860 -21.773 -4.170 1.00 0.00 N ATOM 317 CZ ARG A 23 -9.793 -22.459 -5.280 1.00 0.00 C ATOM 318 NH1 ARG A 23 -8.644 -22.922 -5.692 1.00 0.00 N ATOM 319 NH2 ARG A 23 -10.875 -22.680 -5.976 1.00 0.00 N ATOM 0 H ARG A 23 -5.834 -17.779 -2.897 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.026 -19.625 -0.909 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.402 -20.332 -3.766 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.912 -21.481 -2.537 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.071 -22.228 -2.500 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.510 -20.714 -1.733 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.306 -19.771 -3.716 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.153 -20.630 -4.718 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.617 -21.945 -3.509 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.799 -22.748 -5.147 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.591 -23.458 -6.558 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.772 -22.317 -5.653 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.823 -23.215 -6.843 1.00 0.00 H new ATOM 333 N PRO A 24 -4.687 -20.075 -0.112 1.00 0.00 N ATOM 334 CA PRO A 24 -3.338 -20.169 0.480 1.00 0.00 C ATOM 335 C PRO A 24 -2.432 -21.063 -0.374 1.00 0.00 C ATOM 336 O PRO A 24 -2.769 -21.432 -1.481 1.00 0.00 O ATOM 337 CB PRO A 24 -3.558 -20.797 1.862 1.00 0.00 C ATOM 338 CG PRO A 24 -5.073 -21.098 2.009 1.00 0.00 C ATOM 339 CD PRO A 24 -5.771 -20.624 0.725 1.00 0.00 C ATOM 0 HA PRO A 24 -2.850 -19.196 0.540 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.975 -21.712 1.963 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -3.225 -20.119 2.648 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.238 -22.165 2.162 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -5.482 -20.584 2.879 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.279 -21.448 0.224 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.526 -19.868 0.941 1.00 0.00 H new ATOM 347 N CYS A 25 -1.282 -21.412 0.141 1.00 0.00 N ATOM 348 CA CYS A 25 -0.345 -22.281 -0.627 1.00 0.00 C ATOM 349 C CYS A 25 -0.092 -23.562 0.174 1.00 0.00 C ATOM 350 O CYS A 25 0.710 -23.583 1.087 1.00 0.00 O ATOM 351 CB CYS A 25 0.982 -21.540 -0.827 1.00 0.00 C ATOM 352 SG CYS A 25 1.311 -21.302 -2.595 1.00 0.00 S ATOM 0 H CYS A 25 -0.951 -21.131 1.064 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.775 -22.527 -1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.946 -20.574 -0.324 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.795 -22.106 -0.372 1.00 0.00 H new ATOM 357 N ARG A 26 -0.764 -24.631 -0.159 1.00 0.00 N ATOM 358 CA ARG A 26 -0.556 -25.904 0.591 1.00 0.00 C ATOM 359 C ARG A 26 0.818 -26.491 0.257 1.00 0.00 C ATOM 360 O ARG A 26 1.356 -26.269 -0.809 1.00 0.00 O ATOM 361 CB ARG A 26 -1.646 -26.906 0.204 1.00 0.00 C ATOM 362 CG ARG A 26 -1.301 -28.283 0.774 1.00 0.00 C ATOM 363 CD ARG A 26 -2.278 -29.324 0.222 1.00 0.00 C ATOM 364 NE ARG A 26 -1.828 -30.688 0.620 1.00 0.00 N ATOM 365 CZ ARG A 26 -2.431 -31.316 1.592 1.00 0.00 C ATOM 366 NH1 ARG A 26 -2.262 -30.924 2.825 1.00 0.00 N ATOM 367 NH2 ARG A 26 -3.203 -32.336 1.332 1.00 0.00 N ATOM 0 H ARG A 26 -1.446 -24.678 -0.916 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.606 -25.701 1.661 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.612 -26.574 0.586 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.735 -26.962 -0.881 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.278 -28.552 0.509 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.353 -28.261 1.863 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.281 -29.135 0.603 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.330 -29.249 -0.864 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.049 -31.131 0.133 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.659 -30.127 3.029 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.733 -31.414 3.585 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.335 -32.643 0.368 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.674 -32.826 2.093 1.00 0.00 H new ATOM 381 N CYS A 27 1.387 -27.241 1.165 1.00 0.00 N ATOM 382 CA CYS A 27 2.726 -27.848 0.910 1.00 0.00 C ATOM 383 C CYS A 27 2.733 -29.291 1.415 1.00 0.00 C ATOM 384 O CYS A 27 1.714 -29.830 1.797 1.00 0.00 O ATOM 385 CB CYS A 27 3.804 -27.049 1.647 1.00 0.00 C ATOM 386 SG CYS A 27 4.853 -26.194 0.444 1.00 0.00 S ATOM 0 H CYS A 27 0.980 -27.459 2.074 1.00 0.00 H new ATOM 0 HA CYS A 27 2.931 -27.832 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.340 -26.327 2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.408 -27.715 2.263 1.00 0.00 H new ATOM 391 N SER A 28 3.876 -29.921 1.420 1.00 0.00 N ATOM 392 CA SER A 28 3.948 -31.330 1.901 1.00 0.00 C ATOM 393 C SER A 28 4.324 -31.347 3.384 1.00 0.00 C ATOM 394 O SER A 28 4.918 -32.287 3.872 1.00 0.00 O ATOM 395 CB SER A 28 5.009 -32.088 1.101 1.00 0.00 C ATOM 396 OG SER A 28 5.222 -31.432 -0.141 1.00 0.00 O ATOM 0 H SER A 28 4.762 -29.521 1.112 1.00 0.00 H new ATOM 0 HA SER A 28 2.978 -31.808 1.766 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.941 -32.135 1.665 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.687 -33.116 0.932 1.00 0.00 H new ATOM 0 HG SER A 28 5.903 -31.916 -0.654 1.00 0.00 H new ATOM 402 N MET A 29 3.983 -30.315 4.106 1.00 0.00 N ATOM 403 CA MET A 29 4.322 -30.276 5.556 1.00 0.00 C ATOM 404 C MET A 29 5.842 -30.209 5.724 1.00 0.00 C ATOM 405 O MET A 29 6.382 -30.621 6.731 1.00 0.00 O ATOM 406 CB MET A 29 3.792 -31.539 6.239 1.00 0.00 C ATOM 407 CG MET A 29 2.378 -31.836 5.737 1.00 0.00 C ATOM 408 SD MET A 29 2.410 -33.305 4.681 1.00 0.00 S ATOM 409 CE MET A 29 0.682 -33.234 4.145 1.00 0.00 C ATOM 0 H MET A 29 3.484 -29.498 3.754 1.00 0.00 H new ATOM 0 HA MET A 29 3.866 -29.397 6.010 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.449 -32.383 6.027 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.784 -31.404 7.321 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.707 -31.996 6.581 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.991 -30.983 5.180 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.476 -34.065 3.471 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.028 -33.301 5.015 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.500 -32.293 3.626 1.00 0.00 H new ATOM 419 N ILE A 30 6.536 -29.692 4.747 1.00 0.00 N ATOM 420 CA ILE A 30 8.023 -29.602 4.857 1.00 0.00 C ATOM 421 C ILE A 30 8.469 -28.171 4.555 1.00 0.00 C ATOM 422 O ILE A 30 9.407 -27.666 5.138 1.00 0.00 O ATOM 423 CB ILE A 30 8.696 -30.562 3.863 1.00 0.00 C ATOM 424 CG1 ILE A 30 7.643 -31.329 3.057 1.00 0.00 C ATOM 425 CG2 ILE A 30 9.567 -31.557 4.634 1.00 0.00 C ATOM 426 CD1 ILE A 30 8.325 -32.083 1.915 1.00 0.00 C ATOM 0 H ILE A 30 6.141 -29.329 3.880 1.00 0.00 H new ATOM 0 HA ILE A 30 8.316 -29.879 5.870 1.00 0.00 H new ATOM 0 HB ILE A 30 9.310 -29.981 3.174 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.113 -32.028 3.704 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.900 -30.638 2.658 1.00 0.00 H new ATOM 0 HG21 ILE A 30 10.047 -32.240 3.933 1.00 0.00 H new ATOM 0 HG22 ILE A 30 10.330 -31.016 5.193 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.945 -32.125 5.326 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.576 -32.629 1.341 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.835 -31.373 1.264 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.051 -32.785 2.325 1.00 0.00 H new ATOM 438 N GLY A 31 7.804 -27.514 3.647 1.00 0.00 N ATOM 439 CA GLY A 31 8.188 -26.115 3.305 1.00 0.00 C ATOM 440 C GLY A 31 8.630 -26.050 1.843 1.00 0.00 C ATOM 441 O GLY A 31 9.138 -25.048 1.380 1.00 0.00 O ATOM 0 H GLY A 31 7.010 -27.885 3.126 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.345 -25.444 3.471 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.996 -25.779 3.955 1.00 0.00 H new ATOM 445 N THR A 32 8.443 -27.113 1.110 1.00 0.00 N ATOM 446 CA THR A 32 8.851 -27.115 -0.323 1.00 0.00 C ATOM 447 C THR A 32 7.691 -27.639 -1.170 1.00 0.00 C ATOM 448 O THR A 32 6.756 -28.221 -0.658 1.00 0.00 O ATOM 449 CB THR A 32 10.073 -28.017 -0.510 1.00 0.00 C ATOM 450 OG1 THR A 32 10.134 -28.957 0.554 1.00 0.00 O ATOM 451 CG2 THR A 32 11.343 -27.164 -0.515 1.00 0.00 C ATOM 0 H THR A 32 8.024 -27.982 1.442 1.00 0.00 H new ATOM 0 HA THR A 32 9.106 -26.102 -0.634 1.00 0.00 H new ATOM 0 HB THR A 32 9.992 -28.548 -1.459 1.00 0.00 H new ATOM 0 HG1 THR A 32 10.915 -29.536 0.434 1.00 0.00 H new ATOM 0 HG21 THR A 32 12.213 -27.807 -0.648 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.295 -26.445 -1.333 1.00 0.00 H new ATOM 0 HG23 THR A 32 11.427 -26.631 0.432 1.00 0.00 H new ATOM 459 N ASN A 33 7.740 -27.444 -2.461 1.00 0.00 N ATOM 460 CA ASN A 33 6.629 -27.937 -3.321 1.00 0.00 C ATOM 461 C ASN A 33 5.301 -27.565 -2.661 1.00 0.00 C ATOM 462 O ASN A 33 4.717 -28.346 -1.937 1.00 0.00 O ATOM 463 CB ASN A 33 6.726 -29.459 -3.459 1.00 0.00 C ATOM 464 CG ASN A 33 5.678 -29.951 -4.457 1.00 0.00 C ATOM 465 OD1 ASN A 33 4.635 -30.439 -4.070 1.00 0.00 O ATOM 466 ND2 ASN A 33 5.913 -29.847 -5.737 1.00 0.00 N ATOM 0 H ASN A 33 8.496 -26.968 -2.953 1.00 0.00 H new ATOM 0 HA ASN A 33 6.693 -27.485 -4.311 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.724 -29.741 -3.795 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.571 -29.933 -2.490 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.221 -30.175 -6.411 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.788 -29.437 -6.063 1.00 0.00 H new ATOM 473 N CYS A 34 4.816 -26.379 -2.905 1.00 0.00 N ATOM 474 CA CYS A 34 3.527 -25.963 -2.285 1.00 0.00 C ATOM 475 C CYS A 34 2.388 -26.048 -3.299 1.00 0.00 C ATOM 476 O CYS A 34 2.290 -25.250 -4.209 1.00 0.00 O ATOM 477 CB CYS A 34 3.647 -24.523 -1.787 1.00 0.00 C ATOM 478 SG CYS A 34 3.830 -24.505 0.016 1.00 0.00 S ATOM 0 H CYS A 34 5.255 -25.681 -3.506 1.00 0.00 H new ATOM 0 HA CYS A 34 3.309 -26.633 -1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.505 -24.039 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.764 -23.954 -2.077 1.00 0.00 H new ATOM 483 N GLU A 35 1.519 -27.011 -3.147 1.00 0.00 N ATOM 484 CA GLU A 35 0.385 -27.143 -4.100 1.00 0.00 C ATOM 485 C GLU A 35 -0.746 -26.232 -3.622 1.00 0.00 C ATOM 486 O GLU A 35 -0.828 -25.896 -2.457 1.00 0.00 O ATOM 487 CB GLU A 35 -0.107 -28.593 -4.130 1.00 0.00 C ATOM 488 CG GLU A 35 1.084 -29.544 -4.258 1.00 0.00 C ATOM 489 CD GLU A 35 1.626 -29.495 -5.688 1.00 0.00 C ATOM 490 OE1 GLU A 35 1.081 -30.188 -6.531 1.00 0.00 O ATOM 491 OE2 GLU A 35 2.578 -28.767 -5.915 1.00 0.00 O ATOM 0 H GLU A 35 1.547 -27.710 -2.405 1.00 0.00 H new ATOM 0 HA GLU A 35 0.706 -26.861 -5.103 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.665 -28.816 -3.221 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.790 -28.737 -4.967 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.865 -29.262 -3.552 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.780 -30.560 -4.008 1.00 0.00 H new ATOM 498 N CYS A 36 -1.618 -25.826 -4.499 1.00 0.00 N ATOM 499 CA CYS A 36 -2.734 -24.938 -4.066 1.00 0.00 C ATOM 500 C CYS A 36 -3.791 -25.768 -3.335 1.00 0.00 C ATOM 501 O CYS A 36 -3.880 -26.967 -3.509 1.00 0.00 O ATOM 502 CB CYS A 36 -3.362 -24.271 -5.291 1.00 0.00 C ATOM 503 SG CYS A 36 -4.631 -23.097 -4.754 1.00 0.00 S ATOM 0 H CYS A 36 -1.609 -26.067 -5.490 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.348 -24.170 -3.395 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.596 -23.755 -5.870 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.802 -25.025 -5.944 1.00 0.00 H new ATOM 508 N THR A 37 -4.589 -25.144 -2.512 1.00 0.00 N ATOM 509 CA THR A 37 -5.635 -25.907 -1.775 1.00 0.00 C ATOM 510 C THR A 37 -7.019 -25.380 -2.171 1.00 0.00 C ATOM 511 O THR A 37 -7.334 -24.235 -1.912 1.00 0.00 O ATOM 512 CB THR A 37 -5.459 -25.715 -0.270 1.00 0.00 C ATOM 513 OG1 THR A 37 -4.364 -24.843 -0.027 1.00 0.00 O ATOM 514 CG2 THR A 37 -5.200 -27.065 0.398 1.00 0.00 C ATOM 0 H THR A 37 -4.562 -24.143 -2.319 1.00 0.00 H new ATOM 0 HA THR A 37 -5.543 -26.964 -2.025 1.00 0.00 H new ATOM 0 HB THR A 37 -6.368 -25.280 0.146 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.253 -24.719 0.939 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.075 -26.922 1.471 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.045 -27.729 0.216 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.295 -27.508 -0.017 1.00 0.00 H new ATOM 522 N PRO A 38 -7.807 -26.223 -2.788 1.00 0.00 N ATOM 523 CA PRO A 38 -9.161 -25.842 -3.220 1.00 0.00 C ATOM 524 C PRO A 38 -10.019 -25.474 -2.006 1.00 0.00 C ATOM 525 O PRO A 38 -10.527 -26.331 -1.312 1.00 0.00 O ATOM 526 CB PRO A 38 -9.719 -27.093 -3.907 1.00 0.00 C ATOM 527 CG PRO A 38 -8.626 -28.192 -3.852 1.00 0.00 C ATOM 528 CD PRO A 38 -7.414 -27.605 -3.116 1.00 0.00 C ATOM 0 HA PRO A 38 -9.157 -24.976 -3.882 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.626 -27.431 -3.406 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.988 -26.873 -4.940 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -8.998 -29.076 -3.334 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -8.348 -28.506 -4.858 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.183 -28.175 -2.216 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -6.523 -27.625 -3.743 1.00 0.00 H new ATOM 536 N ARG A 39 -10.183 -24.207 -1.742 1.00 0.00 N ATOM 537 CA ARG A 39 -11.009 -23.795 -0.572 1.00 0.00 C ATOM 538 C ARG A 39 -10.319 -24.240 0.718 1.00 0.00 C ATOM 539 O ARG A 39 -10.072 -25.411 0.928 1.00 0.00 O ATOM 540 CB ARG A 39 -12.386 -24.456 -0.665 1.00 0.00 C ATOM 541 CG ARG A 39 -13.451 -23.389 -0.926 1.00 0.00 C ATOM 542 CD ARG A 39 -14.794 -24.068 -1.211 1.00 0.00 C ATOM 543 NE ARG A 39 -15.608 -23.202 -2.110 1.00 0.00 N ATOM 544 CZ ARG A 39 -16.548 -23.729 -2.847 1.00 0.00 C ATOM 545 NH1 ARG A 39 -17.582 -24.291 -2.282 1.00 0.00 N ATOM 546 NH2 ARG A 39 -16.454 -23.695 -4.147 1.00 0.00 N ATOM 0 H ARG A 39 -9.782 -23.441 -2.284 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.124 -22.711 -0.570 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -12.393 -25.195 -1.467 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -12.609 -24.988 0.260 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -13.540 -22.730 -0.062 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -13.159 -22.767 -1.772 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -14.631 -25.040 -1.675 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -15.329 -24.246 -0.278 1.00 0.00 H new ATOM 0 HE ARG A 39 -15.431 -22.198 -2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -17.655 -24.318 -1.265 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -18.317 -24.703 -2.858 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -15.646 -23.257 -4.589 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -17.189 -24.107 -4.722 1.00 0.00 H new ATOM 560 N LEU A 40 -10.004 -23.317 1.585 1.00 0.00 N ATOM 561 CA LEU A 40 -9.330 -23.692 2.860 1.00 0.00 C ATOM 562 C LEU A 40 -10.024 -24.919 3.457 1.00 0.00 C ATOM 563 O LEU A 40 -11.160 -24.854 3.886 1.00 0.00 O ATOM 564 CB LEU A 40 -9.415 -22.526 3.846 1.00 0.00 C ATOM 565 CG LEU A 40 -8.365 -22.710 4.946 1.00 0.00 C ATOM 566 CD1 LEU A 40 -8.708 -23.948 5.776 1.00 0.00 C ATOM 567 CD2 LEU A 40 -6.985 -22.889 4.308 1.00 0.00 C ATOM 0 H LEU A 40 -10.184 -22.320 1.466 1.00 0.00 H new ATOM 0 HA LEU A 40 -8.283 -23.924 2.665 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -9.250 -21.583 3.325 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -10.412 -22.478 4.284 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.356 -21.832 5.591 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -7.961 -24.080 6.559 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -9.691 -23.821 6.230 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.717 -24.827 5.132 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -6.237 -23.020 5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.994 -23.768 3.663 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.741 -22.007 3.716 1.00 0.00 H new ATOM 579 N ILE A 41 -9.351 -26.036 3.489 1.00 0.00 N ATOM 580 CA ILE A 41 -9.972 -27.263 4.058 1.00 0.00 C ATOM 581 C ILE A 41 -10.500 -26.964 5.462 1.00 0.00 C ATOM 582 O ILE A 41 -9.938 -26.172 6.191 1.00 0.00 O ATOM 583 CB ILE A 41 -8.923 -28.372 4.134 1.00 0.00 C ATOM 584 CG1 ILE A 41 -7.562 -27.769 4.485 1.00 0.00 C ATOM 585 CG2 ILE A 41 -8.834 -29.082 2.782 1.00 0.00 C ATOM 586 CD1 ILE A 41 -6.639 -28.867 5.019 1.00 0.00 C ATOM 0 H ILE A 41 -8.398 -26.151 3.145 1.00 0.00 H new ATOM 0 HA ILE A 41 -10.797 -27.583 3.421 1.00 0.00 H new ATOM 0 HB ILE A 41 -9.209 -29.089 4.904 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -7.120 -27.305 3.604 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -7.682 -26.985 5.232 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -8.086 -29.873 2.835 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -9.803 -29.515 2.534 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -8.549 -28.365 2.012 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.669 -28.437 5.269 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -7.080 -29.311 5.911 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -6.510 -29.636 4.257 1.00 0.00 H new ATOM 598 N MET A 42 -11.578 -27.592 5.844 1.00 0.00 N ATOM 599 CA MET A 42 -12.144 -27.346 7.201 1.00 0.00 C ATOM 600 C MET A 42 -13.027 -28.526 7.609 1.00 0.00 C ATOM 601 O MET A 42 -13.653 -29.160 6.782 1.00 0.00 O ATOM 602 CB MET A 42 -12.986 -26.069 7.180 1.00 0.00 C ATOM 603 CG MET A 42 -13.773 -25.959 8.486 1.00 0.00 C ATOM 604 SD MET A 42 -13.809 -24.232 9.025 1.00 0.00 S ATOM 605 CE MET A 42 -14.979 -23.633 7.782 1.00 0.00 C ATOM 0 H MET A 42 -12.092 -28.265 5.275 1.00 0.00 H new ATOM 0 HA MET A 42 -11.329 -27.235 7.917 1.00 0.00 H new ATOM 0 HB2 MET A 42 -12.343 -25.198 7.056 1.00 0.00 H new ATOM 0 HB3 MET A 42 -13.669 -26.085 6.331 1.00 0.00 H new ATOM 0 HG2 MET A 42 -14.789 -26.328 8.343 1.00 0.00 H new ATOM 0 HG3 MET A 42 -13.313 -26.581 9.254 1.00 0.00 H new ATOM 0 HE1 MET A 42 -14.506 -22.855 7.183 1.00 0.00 H new ATOM 0 HE2 MET A 42 -15.277 -24.458 7.135 1.00 0.00 H new ATOM 0 HE3 MET A 42 -15.859 -23.225 8.278 1.00 0.00 H new ATOM 615 N GLU A 43 -13.082 -28.827 8.877 1.00 0.00 N ATOM 616 CA GLU A 43 -13.925 -29.966 9.337 1.00 0.00 C ATOM 617 C GLU A 43 -13.253 -31.287 8.961 1.00 0.00 C ATOM 618 O GLU A 43 -13.876 -32.330 8.949 1.00 0.00 O ATOM 619 CB GLU A 43 -15.297 -29.884 8.667 1.00 0.00 C ATOM 620 CG GLU A 43 -15.769 -28.429 8.652 1.00 0.00 C ATOM 621 CD GLU A 43 -17.233 -28.363 9.090 1.00 0.00 C ATOM 622 OE1 GLU A 43 -18.091 -28.630 8.263 1.00 0.00 O ATOM 623 OE2 GLU A 43 -17.473 -28.049 10.244 1.00 0.00 O ATOM 0 H GLU A 43 -12.579 -28.333 9.615 1.00 0.00 H new ATOM 0 HA GLU A 43 -14.043 -29.916 10.419 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -15.241 -30.270 7.649 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -16.014 -30.505 9.204 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -15.151 -27.828 9.320 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -15.658 -28.010 7.652 1.00 0.00 H new ATOM 630 N GLY A 44 -11.987 -31.252 8.652 1.00 0.00 N ATOM 631 CA GLY A 44 -11.277 -32.507 8.276 1.00 0.00 C ATOM 632 C GLY A 44 -10.124 -32.176 7.329 1.00 0.00 C ATOM 633 O GLY A 44 -10.151 -31.188 6.623 1.00 0.00 O ATOM 0 H GLY A 44 -11.413 -30.409 8.643 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.897 -33.004 9.169 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -11.969 -33.199 7.796 1.00 0.00 H new ATOM 637 N LEU A 45 -9.109 -32.995 7.308 1.00 0.00 N ATOM 638 CA LEU A 45 -7.955 -32.726 6.407 1.00 0.00 C ATOM 639 C LEU A 45 -7.846 -33.849 5.374 1.00 0.00 C ATOM 640 O LEU A 45 -7.929 -33.620 4.184 1.00 0.00 O ATOM 641 CB LEU A 45 -6.663 -32.659 7.227 1.00 0.00 C ATOM 642 CG LEU A 45 -6.927 -31.966 8.571 1.00 0.00 C ATOM 643 CD1 LEU A 45 -7.807 -30.731 8.355 1.00 0.00 C ATOM 644 CD2 LEU A 45 -7.635 -32.940 9.517 1.00 0.00 C ATOM 0 H LEU A 45 -9.029 -33.839 7.876 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.107 -31.774 5.898 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -6.278 -33.665 7.397 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.899 -32.115 6.672 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.978 -31.657 9.009 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.991 -30.243 9.312 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.301 -30.036 7.685 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.757 -31.034 7.914 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.823 -32.448 10.472 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -8.582 -33.251 9.077 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -7.005 -33.815 9.677 1.00 0.00 H new ATOM 656 N SER A 46 -7.663 -35.061 5.819 1.00 0.00 N ATOM 657 CA SER A 46 -7.549 -36.196 4.860 1.00 0.00 C ATOM 658 C SER A 46 -7.679 -37.519 5.617 1.00 0.00 C ATOM 659 O SER A 46 -8.218 -37.572 6.705 1.00 0.00 O ATOM 660 CB SER A 46 -6.190 -36.138 4.160 1.00 0.00 C ATOM 661 OG SER A 46 -6.036 -34.875 3.529 1.00 0.00 O ATOM 0 H SER A 46 -7.587 -35.315 6.804 1.00 0.00 H new ATOM 0 HA SER A 46 -8.343 -36.125 4.117 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.390 -36.295 4.883 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.115 -36.937 3.422 1.00 0.00 H new ATOM 0 HG SER A 46 -6.915 -34.458 3.413 1.00 0.00 H new ATOM 667 N PHE A 47 -7.190 -38.588 5.051 1.00 0.00 N ATOM 668 CA PHE A 47 -7.288 -39.906 5.741 1.00 0.00 C ATOM 669 C PHE A 47 -8.761 -40.269 5.943 1.00 0.00 C ATOM 670 O PHE A 47 -9.538 -39.484 6.451 1.00 0.00 O ATOM 671 CB PHE A 47 -6.589 -39.820 7.100 1.00 0.00 C ATOM 672 CG PHE A 47 -5.771 -41.090 7.334 1.00 0.00 C ATOM 673 CD1 PHE A 47 -4.867 -41.528 6.381 1.00 0.00 C ATOM 674 CD2 PHE A 47 -5.924 -41.817 8.499 1.00 0.00 C ATOM 675 CE1 PHE A 47 -4.130 -42.675 6.594 1.00 0.00 C ATOM 676 CE2 PHE A 47 -5.186 -42.964 8.711 1.00 0.00 C ATOM 677 CZ PHE A 47 -4.290 -43.392 7.759 1.00 0.00 C ATOM 0 H PHE A 47 -6.727 -38.606 4.142 1.00 0.00 H new ATOM 0 HA PHE A 47 -6.808 -40.673 5.133 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -5.939 -38.945 7.132 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -7.327 -39.698 7.893 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -4.738 -40.969 5.466 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -6.626 -41.485 9.249 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -3.427 -43.011 5.846 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -5.312 -43.526 9.625 1.00 0.00 H new ATOM 0 HZ PHE A 47 -3.713 -44.289 7.925 1.00 0.00 H new ATOM 687 N ALA A 48 -9.153 -41.451 5.552 1.00 0.00 N ATOM 688 CA ALA A 48 -10.576 -41.858 5.724 1.00 0.00 C ATOM 689 C ALA A 48 -10.937 -41.833 7.210 1.00 0.00 C ATOM 690 O ALA A 48 -10.847 -42.875 7.839 1.00 0.00 O ATOM 691 CB ALA A 48 -10.776 -43.272 5.174 1.00 0.00 C ATOM 692 OXT ALA A 48 -11.297 -40.773 7.695 1.00 0.00 O ATOM 0 H ALA A 48 -8.550 -42.152 5.121 1.00 0.00 H new ATOM 0 HA ALA A 48 -11.219 -41.165 5.181 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -11.817 -43.568 5.301 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -10.520 -43.290 4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -10.133 -43.967 5.714 1.00 0.00 H new TER 698 ALA A 48